USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 SER OG : rot 180:sc= 0.0141 USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= 0.0148 F(o=-0.89,f=0.029) USER MOD Set 2.1: A 5 GLN : amide:sc= -4.76! C(o=-4.8!,f=-4.6!) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.535 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc= -0.073 F(o=-0.58,f=-0.073) USER MOD Single : A 21 ASN :FLIP amide:sc= -1.12 F(o=-2.3!,f=-1.1) USER MOD Single : B 24 ASN : amide:sc= -0.0577 X(o=-0.058,f=0) USER MOD Single : B 25 GLN :FLIP amide:sc= 0 F(o=-1.3!,f=0) USER MOD Single : B 26 HIS : no HE2:sc= 0.925 K(o=0.92,f=-3.6!) USER MOD Single : B 30 SER OG : rot 180:sc= 0 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.345 18.694 -11.706 1.00 0.00 N ATOM 11 CA ILE A 2 3.278 17.654 -11.189 1.00 0.00 C ATOM 12 C ILE A 2 3.087 16.354 -11.979 1.00 0.00 C ATOM 13 O ILE A 2 4.002 15.579 -12.146 1.00 0.00 O ATOM 14 CB ILE A 2 2.995 17.418 -9.693 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.878 16.266 -9.164 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.506 17.095 -9.480 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.626 16.046 -7.678 1.00 0.00 C ATOM 0 HA ILE A 2 4.309 17.988 -11.309 1.00 0.00 H new ATOM 0 HB ILE A 2 3.235 18.325 -9.139 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.663 15.351 -9.716 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.930 16.499 -9.331 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.318 16.930 -8.419 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.899 17.929 -9.831 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.245 16.196 -10.039 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.255 15.231 -7.319 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.865 16.957 -7.130 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.578 15.792 -7.520 1.00 0.00 H new ATOM 29 N VAL A 3 1.906 16.102 -12.458 1.00 0.00 N ATOM 30 CA VAL A 3 1.660 14.846 -13.217 1.00 0.00 C ATOM 31 C VAL A 3 2.562 14.771 -14.456 1.00 0.00 C ATOM 32 O VAL A 3 3.215 13.779 -14.694 1.00 0.00 O ATOM 33 CB VAL A 3 0.188 14.811 -13.630 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.092 13.556 -14.453 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.679 14.794 -12.369 1.00 0.00 C ATOM 0 H VAL A 3 1.096 16.713 -12.357 1.00 0.00 H new ATOM 0 HA VAL A 3 1.893 13.988 -12.586 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.043 15.690 -14.232 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.142 13.538 -14.743 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.532 13.561 -15.347 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.135 12.672 -13.857 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.731 14.769 -12.651 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.441 13.911 -11.776 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.483 15.690 -11.780 1.00 0.00 H new ATOM 45 N GLU A 4 2.600 15.795 -15.256 1.00 0.00 N ATOM 46 CA GLU A 4 3.455 15.745 -16.482 1.00 0.00 C ATOM 47 C GLU A 4 4.888 15.334 -16.133 1.00 0.00 C ATOM 48 O GLU A 4 5.394 14.338 -16.606 1.00 0.00 O ATOM 49 CB GLU A 4 3.487 17.135 -17.132 1.00 0.00 C ATOM 50 CG GLU A 4 4.552 17.179 -18.246 1.00 0.00 C ATOM 51 CD GLU A 4 4.201 18.269 -19.264 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.919 19.378 -18.841 1.00 0.00 O ATOM 53 OE2 GLU A 4 4.220 17.974 -20.448 1.00 0.00 O ATOM 0 H GLU A 4 2.081 16.663 -15.120 1.00 0.00 H new ATOM 0 HA GLU A 4 3.033 15.009 -17.167 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.507 17.373 -17.546 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.707 17.891 -16.379 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.534 17.375 -17.815 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.610 16.211 -18.743 1.00 0.00 H new ATOM 60 N GLN A 5 5.561 16.116 -15.348 1.00 0.00 N ATOM 61 CA GLN A 5 6.976 15.797 -15.022 1.00 0.00 C ATOM 62 C GLN A 5 7.111 14.430 -14.335 1.00 0.00 C ATOM 63 O GLN A 5 8.043 13.697 -14.589 1.00 0.00 O ATOM 64 CB GLN A 5 7.542 16.879 -14.099 1.00 0.00 C ATOM 65 CG GLN A 5 7.472 18.244 -14.794 1.00 0.00 C ATOM 66 CD GLN A 5 6.043 18.783 -14.729 0.50 0.00 C ATOM 67 OE1 GLN A 5 5.524 19.290 -15.704 0.50 0.00 O ATOM 68 NE2 GLN A 5 5.382 18.694 -13.610 0.50 0.00 N ATOM 0 H GLN A 5 5.195 16.964 -14.916 1.00 0.00 H new ATOM 0 HA GLN A 5 7.533 15.762 -15.958 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.978 16.906 -13.167 1.00 0.00 H new ATOM 0 HB3 GLN A 5 8.575 16.645 -13.840 1.00 0.00 H new ATOM 0 HG2 GLN A 5 8.157 18.943 -14.314 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.789 18.151 -15.833 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.819 18.268 -12.792 0.50 0.00 H new ATOM 0 HE22 GLN A 5 4.428 19.050 -13.552 0.50 0.00 H new ATOM 77 N CYS A 6 6.225 14.104 -13.435 1.00 0.00 N ATOM 78 CA CYS A 6 6.332 12.804 -12.693 1.00 0.00 C ATOM 79 C CYS A 6 5.667 11.648 -13.453 1.00 0.00 C ATOM 80 O CYS A 6 6.206 10.562 -13.541 1.00 0.00 O ATOM 81 CB CYS A 6 5.657 12.987 -11.335 1.00 0.00 C ATOM 82 SG CYS A 6 6.036 14.644 -10.737 1.00 0.00 S ATOM 0 H CYS A 6 5.425 14.682 -13.176 1.00 0.00 H new ATOM 0 HA CYS A 6 7.385 12.545 -12.581 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.579 12.853 -11.425 1.00 0.00 H new ATOM 0 HB3 CYS A 6 6.014 12.237 -10.629 1.00 0.00 H new ATOM 87 N CYS A 7 4.484 11.847 -13.961 1.00 0.00 N ATOM 88 CA CYS A 7 3.784 10.735 -14.672 1.00 0.00 C ATOM 89 C CYS A 7 4.257 10.628 -16.128 1.00 0.00 C ATOM 90 O CYS A 7 4.660 9.572 -16.574 1.00 0.00 O ATOM 91 CB CYS A 7 2.277 10.989 -14.628 1.00 0.00 C ATOM 92 SG CYS A 7 1.399 9.539 -15.264 1.00 0.00 S ATOM 0 H CYS A 7 3.970 12.727 -13.917 1.00 0.00 H new ATOM 0 HA CYS A 7 4.018 9.794 -14.175 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.963 11.198 -13.605 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.028 11.868 -15.223 1.00 0.00 H new ATOM 97 N THR A 8 4.217 11.697 -16.877 1.00 0.00 N ATOM 98 CA THR A 8 4.673 11.616 -18.297 1.00 0.00 C ATOM 99 C THR A 8 6.193 11.449 -18.320 1.00 0.00 C ATOM 100 O THR A 8 6.756 10.857 -19.219 1.00 0.00 O ATOM 101 CB THR A 8 4.277 12.895 -19.042 1.00 0.00 C ATOM 102 OG1 THR A 8 2.949 13.252 -18.689 1.00 0.00 O ATOM 103 CG2 THR A 8 4.353 12.657 -20.548 1.00 0.00 C ATOM 0 H THR A 8 3.892 12.615 -16.572 1.00 0.00 H new ATOM 0 HA THR A 8 4.203 10.764 -18.788 1.00 0.00 H new ATOM 0 HB THR A 8 4.960 13.699 -18.768 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.693 14.071 -19.163 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.071 13.568 -21.075 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.371 12.380 -20.822 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.671 11.852 -20.824 1.00 0.00 H new ATOM 111 N SER A 9 6.852 11.962 -17.319 1.00 0.00 N ATOM 112 CA SER A 9 8.338 11.847 -17.227 1.00 0.00 C ATOM 113 C SER A 9 8.683 11.458 -15.794 1.00 0.00 C ATOM 114 O SER A 9 7.821 11.407 -14.946 1.00 0.00 O ATOM 115 CB SER A 9 8.977 13.194 -17.555 1.00 0.00 C ATOM 116 OG SER A 9 8.758 13.500 -18.926 1.00 0.00 O ATOM 0 H SER A 9 6.417 12.466 -16.546 1.00 0.00 H new ATOM 0 HA SER A 9 8.709 11.101 -17.930 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.551 13.974 -16.924 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.046 13.163 -17.344 1.00 0.00 H new ATOM 0 HG SER A 9 9.166 14.365 -19.137 1.00 0.00 H new ATOM 122 N ILE A 10 9.922 11.185 -15.498 1.00 0.00 N ATOM 123 CA ILE A 10 10.271 10.808 -14.093 1.00 0.00 C ATOM 124 C ILE A 10 10.564 12.078 -13.292 1.00 0.00 C ATOM 125 O ILE A 10 11.336 12.922 -13.700 1.00 0.00 O ATOM 126 CB ILE A 10 11.491 9.878 -14.080 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.205 8.668 -14.997 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.753 9.401 -12.640 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.150 7.503 -14.674 1.00 0.00 C ATOM 0 H ILE A 10 10.702 11.205 -16.155 1.00 0.00 H new ATOM 0 HA ILE A 10 9.433 10.279 -13.640 1.00 0.00 H new ATOM 0 HB ILE A 10 12.372 10.407 -14.443 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.170 8.348 -14.872 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.325 8.960 -16.040 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.620 8.740 -12.628 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.945 10.263 -12.001 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.880 8.862 -12.271 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.930 6.663 -15.332 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.182 7.820 -14.823 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.010 7.198 -13.637 1.00 0.00 H new ATOM 141 N CYS A 11 9.940 12.216 -12.153 1.00 0.00 N ATOM 142 CA CYS A 11 10.158 13.426 -11.306 1.00 0.00 C ATOM 143 C CYS A 11 11.269 13.158 -10.295 1.00 0.00 C ATOM 144 O CYS A 11 11.915 12.129 -10.300 1.00 0.00 O ATOM 145 CB CYS A 11 8.864 13.748 -10.537 1.00 0.00 C ATOM 146 SG CYS A 11 7.895 14.974 -11.435 1.00 0.00 S ATOM 0 H CYS A 11 9.283 11.537 -11.769 1.00 0.00 H new ATOM 0 HA CYS A 11 10.436 14.263 -11.947 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.278 12.839 -10.401 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.107 14.123 -9.543 1.00 0.00 H new ATOM 151 N SER A 12 11.456 14.089 -9.407 1.00 0.00 N ATOM 152 CA SER A 12 12.474 13.950 -8.341 1.00 0.00 C ATOM 153 C SER A 12 11.845 14.442 -7.038 1.00 0.00 C ATOM 154 O SER A 12 10.933 15.241 -7.035 1.00 0.00 O ATOM 155 CB SER A 12 13.716 14.793 -8.701 1.00 0.00 C ATOM 156 OG SER A 12 13.603 15.234 -10.048 1.00 0.00 O ATOM 0 H SER A 12 10.930 14.963 -9.377 1.00 0.00 H new ATOM 0 HA SER A 12 12.792 12.913 -8.233 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.797 15.649 -8.031 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.622 14.201 -8.574 1.00 0.00 H new ATOM 0 HG SER A 12 14.388 15.772 -10.283 1.00 0.00 H new ATOM 162 N LEU A 13 12.330 13.970 -5.942 1.00 0.00 N ATOM 163 CA LEU A 13 11.795 14.394 -4.622 1.00 0.00 C ATOM 164 C LEU A 13 11.602 15.904 -4.617 1.00 0.00 C ATOM 165 O LEU A 13 10.519 16.418 -4.443 1.00 0.00 O ATOM 166 CB LEU A 13 12.844 14.030 -3.574 1.00 0.00 C ATOM 167 CG LEU A 13 12.523 14.686 -2.230 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.059 14.433 -1.876 1.00 0.00 C ATOM 169 CD2 LEU A 13 13.412 14.078 -1.156 1.00 0.00 C ATOM 0 H LEU A 13 13.091 13.293 -5.896 1.00 0.00 H new ATOM 0 HA LEU A 13 10.841 13.909 -4.416 1.00 0.00 H new ATOM 0 HB2 LEU A 13 12.884 12.947 -3.454 1.00 0.00 H new ATOM 0 HB3 LEU A 13 13.829 14.350 -3.913 1.00 0.00 H new ATOM 0 HG LEU A 13 12.700 15.760 -2.294 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.830 14.900 -0.918 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.419 14.858 -2.649 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.881 13.360 -1.807 1.00 0.00 H new ATOM 0 HD21 LEU A 13 13.189 14.541 -0.194 1.00 0.00 H new ATOM 0 HD22 LEU A 13 13.227 13.006 -1.094 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.458 14.252 -1.408 1.00 0.00 H new ATOM 181 N TYR A 14 12.672 16.594 -4.809 1.00 0.00 N ATOM 182 CA TYR A 14 12.646 18.084 -4.830 1.00 0.00 C ATOM 183 C TYR A 14 11.486 18.543 -5.697 1.00 0.00 C ATOM 184 O TYR A 14 10.719 19.410 -5.327 1.00 0.00 O ATOM 185 CB TYR A 14 13.971 18.583 -5.397 1.00 0.00 C ATOM 186 CG TYR A 14 15.066 17.665 -4.911 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.440 17.659 -3.562 1.00 0.00 C ATOM 188 CD2 TYR A 14 15.694 16.814 -5.811 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.450 16.795 -3.122 1.00 0.00 C ATOM 190 CE2 TYR A 14 16.701 15.951 -5.380 1.00 0.00 C ATOM 191 CZ TYR A 14 17.083 15.939 -4.034 1.00 0.00 C ATOM 192 OH TYR A 14 18.079 15.087 -3.605 1.00 0.00 O ATOM 0 H TYR A 14 13.595 16.186 -4.958 1.00 0.00 H new ATOM 0 HA TYR A 14 12.513 18.485 -3.825 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.939 18.593 -6.486 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.162 19.607 -5.074 1.00 0.00 H new ATOM 0 HD1 TYR A 14 14.950 18.320 -2.862 1.00 0.00 H new ATOM 0 HD2 TYR A 14 15.401 16.821 -6.850 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.741 16.788 -2.082 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.186 15.292 -6.085 1.00 0.00 H new ATOM 0 HH TYR A 14 18.410 14.563 -4.364 1.00 0.00 H new ATOM 202 N GLN A 15 11.332 17.940 -6.835 1.00 0.00 N ATOM 203 CA GLN A 15 10.194 18.320 -7.704 1.00 0.00 C ATOM 204 C GLN A 15 8.918 17.943 -6.968 1.00 0.00 C ATOM 205 O GLN A 15 7.917 18.615 -7.067 1.00 0.00 O ATOM 206 CB GLN A 15 10.273 17.582 -9.043 1.00 0.00 C ATOM 207 CG GLN A 15 11.397 18.175 -9.893 1.00 0.00 C ATOM 208 CD GLN A 15 11.275 17.652 -11.312 1.00 0.00 C ATOM 209 OE1 GLN A 15 10.132 17.755 -11.911 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 12.224 17.147 -11.879 1.00 0.00 N flip ATOM 0 H GLN A 15 11.939 17.206 -7.199 1.00 0.00 H new ATOM 0 HA GLN A 15 10.215 19.389 -7.916 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.453 16.520 -8.874 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.323 17.664 -9.571 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.339 19.263 -9.887 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.367 17.905 -9.475 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.122 17.069 -11.401 1.00 0.00 H new ATOM 0 HE22 GLN A 15 12.123 16.801 -12.833 1.00 0.00 H new ATOM 219 N LEU A 16 8.951 16.893 -6.192 1.00 0.00 N ATOM 220 CA LEU A 16 7.723 16.520 -5.432 1.00 0.00 C ATOM 221 C LEU A 16 7.549 17.514 -4.294 1.00 0.00 C ATOM 222 O LEU A 16 6.450 17.860 -3.909 1.00 0.00 O ATOM 223 CB LEU A 16 7.848 15.095 -4.850 1.00 0.00 C ATOM 224 CG LEU A 16 7.016 14.099 -5.661 1.00 0.00 C ATOM 225 CD1 LEU A 16 7.607 13.960 -7.055 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.023 12.738 -4.958 1.00 0.00 C ATOM 0 H LEU A 16 9.759 16.287 -6.052 1.00 0.00 H new ATOM 0 HA LEU A 16 6.863 16.541 -6.102 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.894 14.788 -4.852 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.516 15.092 -3.812 1.00 0.00 H new ATOM 0 HG LEU A 16 5.990 14.459 -5.740 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.014 13.251 -7.632 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.598 14.930 -7.552 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.633 13.600 -6.981 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.431 12.028 -5.535 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.048 12.375 -4.878 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.596 12.841 -3.961 1.00 0.00 H new ATOM 238 N GLU A 17 8.634 17.955 -3.745 1.00 0.00 N ATOM 239 CA GLU A 17 8.562 18.901 -2.622 1.00 0.00 C ATOM 240 C GLU A 17 7.953 20.216 -3.078 1.00 0.00 C ATOM 241 O GLU A 17 7.215 20.868 -2.365 1.00 0.00 O ATOM 242 CB GLU A 17 9.967 19.180 -2.123 1.00 0.00 C ATOM 243 CG GLU A 17 10.626 17.893 -1.591 1.00 0.00 C ATOM 244 CD GLU A 17 11.669 18.240 -0.522 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.496 19.097 -0.786 1.00 0.00 O ATOM 246 OE2 GLU A 17 11.621 17.641 0.540 1.00 0.00 O ATOM 0 H GLU A 17 9.578 17.695 -4.032 1.00 0.00 H new ATOM 0 HA GLU A 17 7.947 18.466 -1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.569 19.594 -2.932 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.935 19.930 -1.333 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.867 17.234 -1.170 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.099 17.352 -2.410 1.00 0.00 H new ATOM 253 N ASN A 18 8.287 20.607 -4.256 1.00 0.00 N ATOM 254 CA ASN A 18 7.779 21.891 -4.809 1.00 0.00 C ATOM 255 C ASN A 18 6.266 21.982 -4.620 1.00 0.00 C ATOM 256 O ASN A 18 5.708 23.040 -4.409 1.00 0.00 O ATOM 257 CB ASN A 18 8.098 21.915 -6.317 1.00 0.00 C ATOM 258 CG ASN A 18 9.347 22.759 -6.595 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.361 22.214 -7.211 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 9.400 23.922 -6.249 1.00 0.00 N flip ATOM 0 H ASN A 18 8.903 20.087 -4.881 1.00 0.00 H new ATOM 0 HA ASN A 18 8.249 22.729 -4.295 1.00 0.00 H new ATOM 0 HB2 ASN A 18 8.253 20.898 -6.677 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.249 22.321 -6.867 1.00 0.00 H new ATOM 0 HD21 ASN A 18 8.608 24.348 -5.768 1.00 0.00 H new ATOM 0 HD22 ASN A 18 10.237 24.473 -6.440 1.00 0.00 H new ATOM 267 N TYR A 19 5.612 20.884 -4.764 1.00 0.00 N ATOM 268 CA TYR A 19 4.127 20.861 -4.677 1.00 0.00 C ATOM 269 C TYR A 19 3.621 20.670 -3.248 1.00 0.00 C ATOM 270 O TYR A 19 2.434 20.578 -3.034 1.00 0.00 O ATOM 271 CB TYR A 19 3.642 19.717 -5.551 1.00 0.00 C ATOM 272 CG TYR A 19 4.335 19.815 -6.893 1.00 0.00 C ATOM 273 CD1 TYR A 19 4.120 20.926 -7.704 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.196 18.804 -7.315 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.765 21.034 -8.942 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.847 18.905 -8.554 1.00 0.00 C ATOM 277 CZ TYR A 19 5.632 20.022 -9.366 1.00 0.00 C ATOM 278 OH TYR A 19 6.270 20.124 -10.585 1.00 0.00 O ATOM 0 H TYR A 19 6.043 19.977 -4.942 1.00 0.00 H new ATOM 0 HA TYR A 19 3.739 21.823 -5.013 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.862 18.759 -5.079 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.561 19.769 -5.678 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.452 21.709 -7.376 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.363 17.941 -6.687 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.593 21.897 -9.568 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.514 18.120 -8.880 1.00 0.00 H new ATOM 0 HH TYR A 19 6.836 19.337 -10.725 1.00 0.00 H new ATOM 288 N CYS A 20 4.462 20.607 -2.258 1.00 0.00 N ATOM 289 CA CYS A 20 3.907 20.433 -0.888 1.00 0.00 C ATOM 290 C CYS A 20 3.297 21.742 -0.404 1.00 0.00 C ATOM 291 O CYS A 20 3.858 22.437 0.419 1.00 0.00 O ATOM 292 CB CYS A 20 4.983 20.026 0.081 1.00 0.00 C ATOM 293 SG CYS A 20 5.800 18.540 -0.517 1.00 0.00 S ATOM 0 H CYS A 20 5.478 20.666 -2.330 1.00 0.00 H new ATOM 0 HA CYS A 20 3.147 19.653 -0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.708 20.832 0.194 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.551 19.845 1.065 1.00 0.00 H new ATOM 298 N ASN A 21 2.149 22.069 -0.901 1.00 0.00 N ATOM 299 CA ASN A 21 1.471 23.321 -0.474 1.00 0.00 C ATOM 300 C ASN A 21 2.433 24.502 -0.619 1.00 0.00 C ATOM 301 O ASN A 21 2.030 25.612 -0.311 1.00 0.00 O ATOM 302 CB ASN A 21 1.037 23.181 0.988 1.00 0.00 C ATOM 303 CG ASN A 21 0.474 24.512 1.488 1.00 0.00 C ATOM 304 OD1 ASN A 21 -0.247 25.245 0.684 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 0.691 24.889 2.623 1.00 0.00 N flip ATOM 306 OXT ASN A 21 3.557 24.278 -1.037 1.00 0.00 O ATOM 0 H ASN A 21 1.641 21.519 -1.594 1.00 0.00 H new ATOM 0 HA ASN A 21 0.596 23.498 -1.099 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.284 22.399 1.080 1.00 0.00 H new ATOM 0 HB3 ASN A 21 1.886 22.880 1.602 1.00 0.00 H new ATOM 0 HD21 ASN A 21 1.254 24.316 3.252 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.310 25.778 2.947 1.00 0.00 H new ATOM 314 N PHE B 22 15.648 9.092 -2.900 1.00 0.00 N ATOM 315 CA PHE B 22 14.226 8.900 -3.301 1.00 0.00 C ATOM 316 C PHE B 22 14.149 7.797 -4.363 1.00 0.00 C ATOM 317 O PHE B 22 14.740 6.746 -4.218 1.00 0.00 O ATOM 318 CB PHE B 22 13.677 10.224 -3.861 1.00 0.00 C ATOM 319 CG PHE B 22 12.167 10.265 -3.718 1.00 0.00 C ATOM 320 CD1 PHE B 22 11.591 10.332 -2.444 1.00 0.00 C ATOM 321 CD2 PHE B 22 11.345 10.230 -4.854 1.00 0.00 C ATOM 322 CE1 PHE B 22 10.199 10.363 -2.303 1.00 0.00 C ATOM 323 CE2 PHE B 22 9.950 10.263 -4.712 1.00 0.00 C ATOM 324 CZ PHE B 22 9.376 10.329 -3.436 1.00 0.00 C ATOM 0 HA PHE B 22 13.627 8.605 -2.439 1.00 0.00 H new ATOM 0 HB2 PHE B 22 14.123 11.065 -3.330 1.00 0.00 H new ATOM 0 HB3 PHE B 22 13.954 10.326 -4.910 1.00 0.00 H new ATOM 0 HD1 PHE B 22 12.222 10.360 -1.568 1.00 0.00 H new ATOM 0 HD2 PHE B 22 11.786 10.178 -5.838 1.00 0.00 H new ATOM 0 HE1 PHE B 22 9.758 10.413 -1.318 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.318 10.237 -5.587 1.00 0.00 H new ATOM 0 HZ PHE B 22 8.302 10.354 -3.326 1.00 0.00 H new ATOM 336 N VAL B 23 13.422 8.021 -5.427 1.00 0.00 N ATOM 337 CA VAL B 23 13.309 6.977 -6.490 1.00 0.00 C ATOM 338 C VAL B 23 13.148 7.644 -7.858 1.00 0.00 C ATOM 339 O VAL B 23 12.864 8.821 -7.961 1.00 0.00 O ATOM 340 CB VAL B 23 12.090 6.107 -6.200 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.881 7.009 -6.003 1.00 0.00 C ATOM 342 CG2 VAL B 23 11.835 5.150 -7.370 1.00 0.00 C ATOM 0 H VAL B 23 12.902 8.880 -5.606 1.00 0.00 H new ATOM 0 HA VAL B 23 14.210 6.364 -6.498 1.00 0.00 H new ATOM 0 HB VAL B 23 12.267 5.518 -5.300 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.002 6.399 -5.795 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.062 7.682 -5.165 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.711 7.593 -6.908 1.00 0.00 H new ATOM 0 HG21 VAL B 23 10.963 4.534 -7.152 1.00 0.00 H new ATOM 0 HG22 VAL B 23 11.655 5.725 -8.278 1.00 0.00 H new ATOM 0 HG23 VAL B 23 12.705 4.509 -7.512 1.00 0.00 H new ATOM 352 N ASN B 24 13.321 6.883 -8.907 1.00 0.00 N ATOM 353 CA ASN B 24 13.178 7.421 -10.294 1.00 0.00 C ATOM 354 C ASN B 24 12.115 6.595 -11.020 1.00 0.00 C ATOM 355 O ASN B 24 12.419 5.804 -11.890 1.00 0.00 O ATOM 356 CB ASN B 24 14.520 7.286 -11.021 1.00 0.00 C ATOM 357 CG ASN B 24 15.457 8.415 -10.585 1.00 0.00 C ATOM 358 OD1 ASN B 24 16.491 8.169 -9.996 1.00 0.00 O ATOM 359 ND2 ASN B 24 15.137 9.652 -10.851 1.00 0.00 N ATOM 0 H ASN B 24 13.560 5.892 -8.860 1.00 0.00 H new ATOM 0 HA ASN B 24 12.884 8.470 -10.272 1.00 0.00 H new ATOM 0 HB2 ASN B 24 14.971 6.319 -10.797 1.00 0.00 H new ATOM 0 HB3 ASN B 24 14.366 7.324 -12.099 1.00 0.00 H new ATOM 0 HD21 ASN B 24 15.755 10.411 -10.565 1.00 0.00 H new ATOM 0 HD22 ASN B 24 14.269 9.859 -11.345 1.00 0.00 H new ATOM 366 N GLN B 25 10.869 6.759 -10.645 1.00 0.00 N ATOM 367 CA GLN B 25 9.761 5.975 -11.278 1.00 0.00 C ATOM 368 C GLN B 25 8.753 6.924 -11.934 1.00 0.00 C ATOM 369 O GLN B 25 8.776 8.122 -11.731 1.00 0.00 O ATOM 370 CB GLN B 25 9.049 5.167 -10.173 1.00 0.00 C ATOM 371 CG GLN B 25 9.698 3.786 -10.023 1.00 0.00 C ATOM 372 CD GLN B 25 8.934 2.975 -8.974 1.00 0.00 C ATOM 373 OE1 GLN B 25 7.883 3.497 -8.402 1.00 0.00 O flip ATOM 374 NE2 GLN B 25 9.297 1.855 -8.673 1.00 0.00 N flip ATOM 0 H GLN B 25 10.569 7.410 -9.919 1.00 0.00 H new ATOM 0 HA GLN B 25 10.168 5.311 -12.040 1.00 0.00 H new ATOM 0 HB2 GLN B 25 9.102 5.706 -9.227 1.00 0.00 H new ATOM 0 HB3 GLN B 25 7.993 5.056 -10.418 1.00 0.00 H new ATOM 0 HG2 GLN B 25 9.690 3.263 -10.979 1.00 0.00 H new ATOM 0 HG3 GLN B 25 10.741 3.893 -9.727 1.00 0.00 H new ATOM 0 HE21 GLN B 25 10.118 1.448 -9.120 1.00 0.00 H new ATOM 0 HE22 GLN B 25 8.780 1.322 -7.973 1.00 0.00 H new ATOM 383 N HIS B 26 7.848 6.372 -12.696 1.00 0.00 N ATOM 384 CA HIS B 26 6.797 7.197 -13.355 1.00 0.00 C ATOM 385 C HIS B 26 5.599 7.244 -12.407 1.00 0.00 C ATOM 386 O HIS B 26 4.756 6.369 -12.410 1.00 0.00 O ATOM 387 CB HIS B 26 6.389 6.542 -14.684 1.00 0.00 C ATOM 388 CG HIS B 26 7.323 6.982 -15.781 1.00 0.00 C ATOM 389 ND1 HIS B 26 7.000 8.011 -16.656 1.00 0.00 N ATOM 390 CD2 HIS B 26 8.570 6.546 -16.158 1.00 0.00 C ATOM 391 CE1 HIS B 26 8.031 8.158 -17.508 1.00 0.00 C ATOM 392 NE2 HIS B 26 9.009 7.291 -17.245 1.00 0.00 N ATOM 0 H HIS B 26 7.792 5.373 -12.892 1.00 0.00 H new ATOM 0 HA HIS B 26 7.161 8.203 -13.565 1.00 0.00 H new ATOM 0 HB2 HIS B 26 6.414 5.457 -14.587 1.00 0.00 H new ATOM 0 HB3 HIS B 26 5.364 6.816 -14.935 1.00 0.00 H new ATOM 0 HD1 HIS B 26 6.138 8.556 -16.653 1.00 0.00 H new ATOM 0 HD2 HIS B 26 9.123 5.749 -15.683 1.00 0.00 H new ATOM 0 HE1 HIS B 26 8.062 8.887 -18.305 1.00 0.00 H new ATOM 400 N LEU B 27 5.538 8.241 -11.574 1.00 0.00 N ATOM 401 CA LEU B 27 4.420 8.330 -10.595 1.00 0.00 C ATOM 402 C LEU B 27 3.195 8.973 -11.238 1.00 0.00 C ATOM 403 O LEU B 27 3.305 9.917 -11.990 1.00 0.00 O ATOM 404 CB LEU B 27 4.845 9.184 -9.401 1.00 0.00 C ATOM 405 CG LEU B 27 6.253 8.805 -8.916 1.00 0.00 C ATOM 406 CD1 LEU B 27 6.773 9.893 -7.975 1.00 0.00 C ATOM 407 CD2 LEU B 27 6.192 7.478 -8.159 1.00 0.00 C ATOM 0 H LEU B 27 6.216 9.002 -11.528 1.00 0.00 H new ATOM 0 HA LEU B 27 4.172 7.320 -10.268 1.00 0.00 H new ATOM 0 HB2 LEU B 27 4.825 10.238 -9.680 1.00 0.00 H new ATOM 0 HB3 LEU B 27 4.131 9.056 -8.587 1.00 0.00 H new ATOM 0 HG LEU B 27 6.918 8.708 -9.774 1.00 0.00 H new ATOM 0 HD11 LEU B 27 7.772 9.628 -7.629 1.00 0.00 H new ATOM 0 HD12 LEU B 27 6.814 10.844 -8.506 1.00 0.00 H new ATOM 0 HD13 LEU B 27 6.104 9.984 -7.119 1.00 0.00 H new ATOM 0 HD21 LEU B 27 7.191 7.209 -7.815 1.00 0.00 H new ATOM 0 HD22 LEU B 27 5.528 7.579 -7.301 1.00 0.00 H new ATOM 0 HD23 LEU B 27 5.814 6.699 -8.821 1.00 0.00 H new ATOM 419 N CYS B 28 2.018 8.487 -10.928 1.00 0.00 N ATOM 420 CA CYS B 28 0.784 9.091 -11.512 1.00 0.00 C ATOM 421 C CYS B 28 -0.335 9.100 -10.473 1.00 0.00 C ATOM 422 O CYS B 28 -0.710 8.078 -9.934 1.00 0.00 O ATOM 423 CB CYS B 28 0.344 8.274 -12.728 1.00 0.00 C ATOM 424 SG CYS B 28 1.732 8.108 -13.877 1.00 0.00 S ATOM 0 H CYS B 28 1.860 7.701 -10.298 1.00 0.00 H new ATOM 0 HA CYS B 28 0.997 10.116 -11.816 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -0.001 7.289 -12.413 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -0.496 8.762 -13.223 1.00 0.00 H new ATOM 429 N GLY B 29 -0.879 10.258 -10.215 1.00 0.00 N ATOM 430 CA GLY B 29 -1.995 10.385 -9.235 1.00 0.00 C ATOM 431 C GLY B 29 -1.788 9.470 -8.025 1.00 0.00 C ATOM 432 O GLY B 29 -0.969 9.728 -7.176 1.00 0.00 O ATOM 0 H GLY B 29 -0.592 11.135 -10.649 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -2.071 11.420 -8.901 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.938 10.137 -9.722 1.00 0.00 H new ATOM 436 N SER B 30 -2.556 8.417 -7.932 1.00 0.00 N ATOM 437 CA SER B 30 -2.444 7.488 -6.764 1.00 0.00 C ATOM 438 C SER B 30 -0.984 7.293 -6.341 1.00 0.00 C ATOM 439 O SER B 30 -0.612 7.588 -5.223 1.00 0.00 O ATOM 440 CB SER B 30 -3.048 6.134 -7.136 1.00 0.00 C ATOM 441 OG SER B 30 -4.435 6.296 -7.402 1.00 0.00 O ATOM 0 H SER B 30 -3.263 8.157 -8.620 1.00 0.00 H new ATOM 0 HA SER B 30 -2.985 7.928 -5.926 1.00 0.00 H new ATOM 0 HB2 SER B 30 -2.543 5.726 -8.012 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.902 5.422 -6.323 1.00 0.00 H new ATOM 0 HG SER B 30 -4.825 5.430 -7.643 1.00 0.00 H new ATOM 447 N ASP B 31 -0.155 6.794 -7.212 1.00 0.00 N ATOM 448 CA ASP B 31 1.270 6.579 -6.837 1.00 0.00 C ATOM 449 C ASP B 31 1.935 7.927 -6.545 1.00 0.00 C ATOM 450 O ASP B 31 2.672 8.074 -5.594 1.00 0.00 O ATOM 451 CB ASP B 31 1.995 5.883 -7.992 1.00 0.00 C ATOM 452 CG ASP B 31 1.074 4.829 -8.610 1.00 0.00 C ATOM 453 OD1 ASP B 31 0.148 4.411 -7.934 1.00 0.00 O ATOM 454 OD2 ASP B 31 1.309 4.459 -9.748 1.00 0.00 O ATOM 0 H ASP B 31 -0.400 6.526 -8.165 1.00 0.00 H new ATOM 0 HA ASP B 31 1.324 5.955 -5.945 1.00 0.00 H new ATOM 0 HB2 ASP B 31 2.286 6.614 -8.746 1.00 0.00 H new ATOM 0 HB3 ASP B 31 2.911 5.415 -7.631 1.00 0.00 H new ATOM 459 N LEU B 32 1.677 8.904 -7.366 1.00 0.00 N ATOM 460 CA LEU B 32 2.283 10.254 -7.174 1.00 0.00 C ATOM 461 C LEU B 32 1.725 10.893 -5.919 1.00 0.00 C ATOM 462 O LEU B 32 2.441 11.148 -4.978 1.00 0.00 O ATOM 463 CB LEU B 32 1.939 11.086 -8.407 1.00 0.00 C ATOM 464 CG LEU B 32 2.280 12.566 -8.210 1.00 0.00 C ATOM 465 CD1 LEU B 32 3.771 12.727 -7.819 1.00 0.00 C ATOM 466 CD2 LEU B 32 1.966 13.298 -9.534 1.00 0.00 C ATOM 0 H LEU B 32 1.062 8.825 -8.176 1.00 0.00 H new ATOM 0 HA LEU B 32 3.365 10.187 -7.057 1.00 0.00 H new ATOM 0 HB2 LEU B 32 2.483 10.700 -9.269 1.00 0.00 H new ATOM 0 HB3 LEU B 32 0.877 10.985 -8.629 1.00 0.00 H new ATOM 0 HG LEU B 32 1.688 12.995 -7.401 1.00 0.00 H new ATOM 0 HD11 LEU B 32 3.999 13.784 -7.682 1.00 0.00 H new ATOM 0 HD12 LEU B 32 3.963 12.191 -6.890 1.00 0.00 H new ATOM 0 HD13 LEU B 32 4.401 12.319 -8.610 1.00 0.00 H new ATOM 0 HD21 LEU B 32 2.198 14.358 -9.428 1.00 0.00 H new ATOM 0 HD22 LEU B 32 2.569 12.873 -10.337 1.00 0.00 H new ATOM 0 HD23 LEU B 32 0.909 13.180 -9.773 1.00 0.00 H new ATOM 478 N VAL B 33 0.455 11.143 -5.895 1.00 0.00 N ATOM 479 CA VAL B 33 -0.179 11.742 -4.692 1.00 0.00 C ATOM 480 C VAL B 33 0.422 11.094 -3.451 1.00 0.00 C ATOM 481 O VAL B 33 0.991 11.744 -2.598 1.00 0.00 O ATOM 482 CB VAL B 33 -1.675 11.436 -4.730 1.00 0.00 C ATOM 483 CG1 VAL B 33 -2.305 11.721 -3.356 1.00 0.00 C ATOM 484 CG2 VAL B 33 -2.328 12.293 -5.812 1.00 0.00 C ATOM 0 H VAL B 33 -0.184 10.956 -6.668 1.00 0.00 H new ATOM 0 HA VAL B 33 -0.013 12.819 -4.671 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.833 10.383 -4.963 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -3.372 11.500 -3.392 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -1.830 11.095 -2.601 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -2.160 12.771 -3.100 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -3.397 12.082 -5.847 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -2.174 13.348 -5.583 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -1.880 12.062 -6.779 1.00 0.00 H new ATOM 494 N GLU B 34 0.315 9.803 -3.371 1.00 0.00 N ATOM 495 CA GLU B 34 0.902 9.090 -2.209 1.00 0.00 C ATOM 496 C GLU B 34 2.371 9.499 -2.115 1.00 0.00 C ATOM 497 O GLU B 34 2.900 9.728 -1.046 1.00 0.00 O ATOM 498 CB GLU B 34 0.790 7.578 -2.412 1.00 0.00 C ATOM 499 CG GLU B 34 -0.666 7.146 -2.231 1.00 0.00 C ATOM 500 CD GLU B 34 -0.777 5.631 -2.409 1.00 0.00 C ATOM 501 OE1 GLU B 34 -0.092 4.918 -1.694 1.00 0.00 O ATOM 502 OE2 GLU B 34 -1.545 5.209 -3.258 1.00 0.00 O ATOM 0 H GLU B 34 -0.152 9.211 -4.058 1.00 0.00 H new ATOM 0 HA GLU B 34 0.373 9.348 -1.292 1.00 0.00 H new ATOM 0 HB2 GLU B 34 1.140 7.307 -3.408 1.00 0.00 H new ATOM 0 HB3 GLU B 34 1.427 7.056 -1.698 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -1.021 7.433 -1.241 1.00 0.00 H new ATOM 0 HG3 GLU B 34 -1.300 7.655 -2.957 1.00 0.00 H new ATOM 509 N ALA B 35 3.020 9.632 -3.243 1.00 0.00 N ATOM 510 CA ALA B 35 4.438 10.074 -3.235 1.00 0.00 C ATOM 511 C ALA B 35 4.482 11.450 -2.585 1.00 0.00 C ATOM 512 O ALA B 35 5.398 11.774 -1.872 1.00 0.00 O ATOM 513 CB ALA B 35 4.991 10.150 -4.673 1.00 0.00 C ATOM 0 H ALA B 35 2.626 9.453 -4.167 1.00 0.00 H new ATOM 0 HA ALA B 35 5.053 9.364 -2.682 1.00 0.00 H new ATOM 0 HB1 ALA B 35 6.031 10.476 -4.646 1.00 0.00 H new ATOM 0 HB2 ALA B 35 4.931 9.166 -5.139 1.00 0.00 H new ATOM 0 HB3 ALA B 35 4.403 10.862 -5.252 1.00 0.00 H new ATOM 519 N LEU B 36 3.491 12.270 -2.804 1.00 0.00 N ATOM 520 CA LEU B 36 3.519 13.602 -2.161 1.00 0.00 C ATOM 521 C LEU B 36 3.180 13.440 -0.683 1.00 0.00 C ATOM 522 O LEU B 36 3.953 13.802 0.179 1.00 0.00 O ATOM 523 CB LEU B 36 2.515 14.513 -2.830 1.00 0.00 C ATOM 524 CG LEU B 36 3.031 14.903 -4.227 1.00 0.00 C ATOM 525 CD1 LEU B 36 1.857 15.457 -5.055 1.00 0.00 C ATOM 526 CD2 LEU B 36 4.179 15.949 -4.107 1.00 0.00 C ATOM 0 H LEU B 36 2.679 12.076 -3.390 1.00 0.00 H new ATOM 0 HA LEU B 36 4.510 14.044 -2.262 1.00 0.00 H new ATOM 0 HB2 LEU B 36 1.551 14.011 -2.913 1.00 0.00 H new ATOM 0 HB3 LEU B 36 2.358 15.406 -2.225 1.00 0.00 H new ATOM 0 HG LEU B 36 3.438 14.026 -4.731 1.00 0.00 H new ATOM 0 HD11 LEU B 36 2.211 15.737 -6.047 1.00 0.00 H new ATOM 0 HD12 LEU B 36 1.085 14.693 -5.147 1.00 0.00 H new ATOM 0 HD13 LEU B 36 1.443 16.334 -4.557 1.00 0.00 H new ATOM 0 HD21 LEU B 36 4.534 16.215 -5.103 1.00 0.00 H new ATOM 0 HD22 LEU B 36 3.807 16.841 -3.604 1.00 0.00 H new ATOM 0 HD23 LEU B 36 5.000 15.523 -3.531 1.00 0.00 H new ATOM 538 N TYR B 37 2.039 12.871 -0.380 1.00 0.00 N ATOM 539 CA TYR B 37 1.666 12.652 1.048 1.00 0.00 C ATOM 540 C TYR B 37 2.873 12.061 1.772 1.00 0.00 C ATOM 541 O TYR B 37 3.103 12.296 2.940 1.00 0.00 O ATOM 542 CB TYR B 37 0.501 11.671 1.120 1.00 0.00 C ATOM 543 CG TYR B 37 0.128 11.480 2.562 1.00 0.00 C ATOM 544 CD1 TYR B 37 0.845 10.581 3.356 1.00 0.00 C ATOM 545 CD2 TYR B 37 -0.924 12.214 3.108 1.00 0.00 C ATOM 546 CE1 TYR B 37 0.504 10.412 4.702 1.00 0.00 C ATOM 547 CE2 TYR B 37 -1.267 12.050 4.452 1.00 0.00 C ATOM 548 CZ TYR B 37 -0.553 11.148 5.252 1.00 0.00 C ATOM 549 OH TYR B 37 -0.891 10.985 6.580 1.00 0.00 O ATOM 0 H TYR B 37 1.351 12.550 -1.061 1.00 0.00 H new ATOM 0 HA TYR B 37 1.371 13.593 1.512 1.00 0.00 H new ATOM 0 HB2 TYR B 37 -0.350 12.052 0.556 1.00 0.00 H new ATOM 0 HB3 TYR B 37 0.780 10.718 0.671 1.00 0.00 H new ATOM 0 HD1 TYR B 37 1.662 10.017 2.931 1.00 0.00 H new ATOM 0 HD2 TYR B 37 -1.474 12.910 2.492 1.00 0.00 H new ATOM 0 HE1 TYR B 37 1.055 9.715 5.316 1.00 0.00 H new ATOM 0 HE2 TYR B 37 -2.082 12.618 4.875 1.00 0.00 H new ATOM 0 HH TYR B 37 -1.645 11.571 6.800 1.00 0.00 H new ATOM 559 N LEU B 38 3.655 11.312 1.056 1.00 0.00 N ATOM 560 CA LEU B 38 4.872 10.707 1.633 1.00 0.00 C ATOM 561 C LEU B 38 5.923 11.808 1.778 1.00 0.00 C ATOM 562 O LEU B 38 6.548 11.967 2.807 1.00 0.00 O ATOM 563 CB LEU B 38 5.357 9.633 0.651 1.00 0.00 C ATOM 564 CG LEU B 38 6.596 8.893 1.204 1.00 0.00 C ATOM 565 CD1 LEU B 38 6.614 7.453 0.679 1.00 0.00 C ATOM 566 CD2 LEU B 38 7.893 9.587 0.754 1.00 0.00 C ATOM 0 H LEU B 38 3.495 11.091 0.073 1.00 0.00 H new ATOM 0 HA LEU B 38 4.685 10.259 2.609 1.00 0.00 H new ATOM 0 HB2 LEU B 38 4.556 8.918 0.464 1.00 0.00 H new ATOM 0 HB3 LEU B 38 5.602 10.094 -0.306 1.00 0.00 H new ATOM 0 HG LEU B 38 6.538 8.903 2.292 1.00 0.00 H new ATOM 0 HD11 LEU B 38 7.489 6.934 1.071 1.00 0.00 H new ATOM 0 HD12 LEU B 38 5.710 6.936 1.003 1.00 0.00 H new ATOM 0 HD13 LEU B 38 6.656 7.463 -0.410 1.00 0.00 H new ATOM 0 HD21 LEU B 38 8.752 9.049 1.155 1.00 0.00 H new ATOM 0 HD22 LEU B 38 7.944 9.592 -0.335 1.00 0.00 H new ATOM 0 HD23 LEU B 38 7.903 10.613 1.122 1.00 0.00 H new ATOM 578 N VAL B 39 6.109 12.566 0.735 1.00 0.00 N ATOM 579 CA VAL B 39 7.105 13.675 0.752 1.00 0.00 C ATOM 580 C VAL B 39 6.570 14.846 1.588 1.00 0.00 C ATOM 581 O VAL B 39 7.167 15.263 2.560 1.00 0.00 O ATOM 582 CB VAL B 39 7.320 14.138 -0.702 1.00 0.00 C ATOM 583 CG1 VAL B 39 8.016 15.495 -0.748 1.00 0.00 C ATOM 584 CG2 VAL B 39 8.164 13.109 -1.453 1.00 0.00 C ATOM 0 H VAL B 39 5.604 12.463 -0.145 1.00 0.00 H new ATOM 0 HA VAL B 39 8.043 13.334 1.191 1.00 0.00 H new ATOM 0 HB VAL B 39 6.343 14.233 -1.176 1.00 0.00 H new ATOM 0 HG11 VAL B 39 8.155 15.798 -1.786 1.00 0.00 H new ATOM 0 HG12 VAL B 39 7.404 16.235 -0.233 1.00 0.00 H new ATOM 0 HG13 VAL B 39 8.987 15.423 -0.258 1.00 0.00 H new ATOM 0 HG21 VAL B 39 8.313 13.441 -2.480 1.00 0.00 H new ATOM 0 HG22 VAL B 39 9.131 13.003 -0.962 1.00 0.00 H new ATOM 0 HG23 VAL B 39 7.650 12.148 -1.453 1.00 0.00 H new ATOM 594 N CYS B 40 5.467 15.396 1.174 1.00 0.00 N ATOM 595 CA CYS B 40 4.877 16.571 1.874 1.00 0.00 C ATOM 596 C CYS B 40 4.350 16.208 3.265 1.00 0.00 C ATOM 597 O CYS B 40 4.607 16.896 4.232 1.00 0.00 O ATOM 598 CB CYS B 40 3.717 17.046 1.021 1.00 0.00 C ATOM 599 SG CYS B 40 4.297 17.213 -0.680 1.00 0.00 S ATOM 0 H CYS B 40 4.937 15.075 0.363 1.00 0.00 H new ATOM 0 HA CYS B 40 5.642 17.336 2.007 1.00 0.00 H new ATOM 0 HB2 CYS B 40 2.892 16.336 1.073 1.00 0.00 H new ATOM 0 HB3 CYS B 40 3.340 18.000 1.389 1.00 0.00 H new ATOM 604 N GLY B 41 3.613 15.143 3.378 1.00 0.00 N ATOM 605 CA GLY B 41 3.070 14.758 4.711 1.00 0.00 C ATOM 606 C GLY B 41 2.070 15.807 5.206 1.00 0.00 C ATOM 607 O GLY B 41 1.062 16.066 4.578 1.00 0.00 O ATOM 0 H GLY B 41 3.362 14.522 2.609 1.00 0.00 H new ATOM 0 HA2 GLY B 41 2.583 13.785 4.645 1.00 0.00 H new ATOM 0 HA3 GLY B 41 3.885 14.658 5.427 1.00 0.00 H new ATOM 611 N GLU B 42 2.329 16.393 6.343 1.00 0.00 N ATOM 612 CA GLU B 42 1.387 17.405 6.906 1.00 0.00 C ATOM 613 C GLU B 42 1.260 18.612 5.978 1.00 0.00 C ATOM 614 O GLU B 42 0.179 19.124 5.764 1.00 0.00 O ATOM 615 CB GLU B 42 1.913 17.874 8.266 1.00 0.00 C ATOM 616 CG GLU B 42 1.004 18.972 8.837 1.00 0.00 C ATOM 617 CD GLU B 42 -0.416 18.429 9.008 1.00 0.00 C ATOM 618 OE1 GLU B 42 -1.175 18.500 8.056 1.00 0.00 O ATOM 619 OE2 GLU B 42 -0.720 17.953 10.090 1.00 0.00 O ATOM 0 H GLU B 42 3.157 16.214 6.910 1.00 0.00 H new ATOM 0 HA GLU B 42 0.405 16.944 7.013 1.00 0.00 H new ATOM 0 HB2 GLU B 42 1.957 17.032 8.957 1.00 0.00 H new ATOM 0 HB3 GLU B 42 2.930 18.252 8.160 1.00 0.00 H new ATOM 0 HG2 GLU B 42 1.391 19.315 9.797 1.00 0.00 H new ATOM 0 HG3 GLU B 42 0.996 19.834 8.170 1.00 0.00 H new ATOM 626 N ARG B 43 2.347 19.099 5.459 1.00 0.00 N ATOM 627 CA ARG B 43 2.268 20.301 4.587 1.00 0.00 C ATOM 628 C ARG B 43 1.147 20.146 3.557 1.00 0.00 C ATOM 629 O ARG B 43 0.726 21.108 2.949 1.00 0.00 O ATOM 630 CB ARG B 43 3.595 20.516 3.853 1.00 0.00 C ATOM 631 CG ARG B 43 4.765 20.172 4.762 1.00 0.00 C ATOM 632 CD ARG B 43 6.068 20.524 4.047 1.00 0.00 C ATOM 633 NE ARG B 43 6.858 19.272 3.904 1.00 0.00 N ATOM 634 CZ ARG B 43 7.291 18.617 4.943 1.00 0.00 C ATOM 635 NH1 ARG B 43 7.105 19.099 6.142 1.00 0.00 N ATOM 636 NH2 ARG B 43 7.909 17.478 4.787 1.00 0.00 N ATOM 0 H ARG B 43 3.284 18.720 5.599 1.00 0.00 H new ATOM 0 HA ARG B 43 2.059 21.163 5.221 1.00 0.00 H new ATOM 0 HB2 ARG B 43 3.627 19.896 2.957 1.00 0.00 H new ATOM 0 HB3 ARG B 43 3.673 21.553 3.526 1.00 0.00 H new ATOM 0 HG2 ARG B 43 4.689 20.723 5.699 1.00 0.00 H new ATOM 0 HG3 ARG B 43 4.748 19.112 5.013 1.00 0.00 H new ATOM 0 HD2 ARG B 43 5.862 20.960 3.069 1.00 0.00 H new ATOM 0 HD3 ARG B 43 6.628 21.267 4.616 1.00 0.00 H new ATOM 0 HE ARG B 43 7.066 18.918 2.970 1.00 0.00 H new ATOM 0 HH11 ARG B 43 6.621 19.988 6.265 1.00 0.00 H new ATOM 0 HH12 ARG B 43 7.444 18.586 6.956 1.00 0.00 H new ATOM 0 HH21 ARG B 43 8.053 17.100 3.851 1.00 0.00 H new ATOM 0 HH22 ARG B 43 8.248 16.966 5.601 1.00 0.00 H new ATOM 650 N GLY B 44 0.672 18.952 3.329 1.00 0.00 N ATOM 651 CA GLY B 44 -0.398 18.787 2.305 1.00 0.00 C ATOM 652 C GLY B 44 0.244 18.983 0.935 1.00 0.00 C ATOM 653 O GLY B 44 1.441 19.140 0.834 1.00 0.00 O ATOM 0 H GLY B 44 0.972 18.097 3.798 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -0.850 17.798 2.379 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -1.195 19.514 2.463 1.00 0.00 H new ATOM 657 N PHE B 45 -0.507 18.977 -0.128 1.00 0.00 N ATOM 658 CA PHE B 45 0.148 19.159 -1.453 1.00 0.00 C ATOM 659 C PHE B 45 -0.900 19.415 -2.556 1.00 0.00 C ATOM 660 O PHE B 45 -2.087 19.253 -2.326 1.00 0.00 O ATOM 661 CB PHE B 45 0.921 17.887 -1.770 1.00 0.00 C ATOM 662 CG PHE B 45 0.039 16.690 -1.537 1.00 0.00 C ATOM 663 CD1 PHE B 45 -0.804 16.238 -2.547 1.00 0.00 C ATOM 664 CD2 PHE B 45 0.077 16.031 -0.308 1.00 0.00 C ATOM 665 CE1 PHE B 45 -1.615 15.116 -2.331 1.00 0.00 C ATOM 666 CE2 PHE B 45 -0.731 14.913 -0.086 1.00 0.00 C ATOM 667 CZ PHE B 45 -1.575 14.454 -1.097 1.00 0.00 C ATOM 0 H PHE B 45 -1.520 18.857 -0.141 1.00 0.00 H new ATOM 0 HA PHE B 45 0.813 20.022 -1.417 1.00 0.00 H new ATOM 0 HB2 PHE B 45 1.262 17.905 -2.805 1.00 0.00 H new ATOM 0 HB3 PHE B 45 1.810 17.824 -1.143 1.00 0.00 H new ATOM 0 HD1 PHE B 45 -0.833 16.751 -3.497 1.00 0.00 H new ATOM 0 HD2 PHE B 45 0.732 16.386 0.474 1.00 0.00 H new ATOM 0 HE1 PHE B 45 -2.269 14.762 -3.114 1.00 0.00 H new ATOM 0 HE2 PHE B 45 -0.702 14.405 0.867 1.00 0.00 H new ATOM 0 HZ PHE B 45 -2.198 13.588 -0.929 1.00 0.00 H new