USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=10 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= 0.0171 USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= -0.0164 F(o=-0.56,f=0.00065) USER MOD Set 2.1: A 5 GLN : amide:sc= -3.93! C(o=-3.9!,f=-4.3!) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.559 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 : amide:sc= -0.567 X(o=-0.57,f=-0.073) USER MOD Single : A 21 ASN : amide:sc= -0.786 X(o=-0.79,f=-1) USER MOD Single : B 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 25 GLN :FLIP amide:sc= -0.122 F(o=-1.2,f=-0.12) USER MOD Single : B 26 HIS : no HE2:sc= 0.704 K(o=0.7,f=-3.7!) 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 1.639 18.568 -10.909 1.00 0.00 N ATOM 11 CA ILE A 2 2.702 17.590 -10.545 1.00 0.00 C ATOM 12 C ILE A 2 2.522 16.309 -11.370 1.00 0.00 C ATOM 13 O ILE A 2 3.469 15.623 -11.680 1.00 0.00 O ATOM 14 CB ILE A 2 2.610 17.281 -9.038 1.00 0.00 C ATOM 15 CG1 ILE A 2 3.624 16.176 -8.659 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.179 16.847 -8.673 1.00 0.00 C ATOM 17 CD1 ILE A 2 3.547 15.876 -7.167 1.00 0.00 C ATOM 0 HA ILE A 2 3.685 18.008 -10.761 1.00 0.00 H new ATOM 0 HB ILE A 2 2.853 18.183 -8.476 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.416 15.271 -9.230 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.633 16.494 -8.921 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.125 16.631 -7.606 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.482 17.649 -8.916 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.915 15.953 -9.238 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.266 15.097 -6.915 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.778 16.779 -6.602 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.542 15.537 -6.915 1.00 0.00 H new ATOM 29 N VAL A 3 1.316 15.976 -11.720 1.00 0.00 N ATOM 30 CA VAL A 3 1.081 14.735 -12.507 1.00 0.00 C ATOM 31 C VAL A 3 1.842 14.782 -13.839 1.00 0.00 C ATOM 32 O VAL A 3 2.544 13.860 -14.190 1.00 0.00 O ATOM 33 CB VAL A 3 -0.421 14.603 -12.760 1.00 0.00 C ATOM 34 CG1 VAL A 3 -0.704 13.348 -13.583 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.143 14.498 -11.414 1.00 0.00 C ATOM 0 H VAL A 3 0.477 16.511 -11.495 1.00 0.00 H new ATOM 0 HA VAL A 3 1.445 13.873 -11.948 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.774 15.476 -13.309 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.776 13.262 -13.758 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.184 13.415 -14.539 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.354 12.470 -13.040 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.216 14.403 -11.583 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.782 13.622 -10.875 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.946 15.394 -10.825 1.00 0.00 H new ATOM 45 N GLU A 4 1.704 15.831 -14.592 1.00 0.00 N ATOM 46 CA GLU A 4 2.415 15.900 -15.904 1.00 0.00 C ATOM 47 C GLU A 4 3.905 15.585 -15.738 1.00 0.00 C ATOM 48 O GLU A 4 4.421 14.651 -16.314 1.00 0.00 O ATOM 49 CB GLU A 4 2.274 17.316 -16.480 1.00 0.00 C ATOM 50 CG GLU A 4 3.199 17.492 -17.700 1.00 0.00 C ATOM 51 CD GLU A 4 2.655 18.595 -18.614 1.00 0.00 C ATOM 52 OE1 GLU A 4 2.529 19.715 -18.148 1.00 0.00 O ATOM 53 OE2 GLU A 4 2.375 18.299 -19.764 1.00 0.00 O ATOM 0 H GLU A 4 1.133 16.644 -14.362 1.00 0.00 H new ATOM 0 HA GLU A 4 1.971 15.164 -16.575 1.00 0.00 H new ATOM 0 HB2 GLU A 4 1.239 17.496 -16.771 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.524 18.053 -15.717 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.206 17.746 -17.370 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.271 16.554 -18.251 1.00 0.00 H new ATOM 60 N GLN A 5 4.609 16.382 -14.994 1.00 0.00 N ATOM 61 CA GLN A 5 6.072 16.156 -14.847 1.00 0.00 C ATOM 62 C GLN A 5 6.383 14.780 -14.237 1.00 0.00 C ATOM 63 O GLN A 5 7.331 14.131 -14.624 1.00 0.00 O ATOM 64 CB GLN A 5 6.667 17.246 -13.951 1.00 0.00 C ATOM 65 CG GLN A 5 6.453 18.623 -14.594 1.00 0.00 C ATOM 66 CD GLN A 5 5.018 19.091 -14.347 0.50 0.00 C ATOM 67 OE1 GLN A 5 4.334 19.505 -15.261 0.50 0.00 O ATOM 68 NE2 GLN A 5 4.535 19.041 -13.139 0.50 0.00 N ATOM 0 H GLN A 5 4.238 17.181 -14.480 1.00 0.00 H new ATOM 0 HA GLN A 5 6.514 16.192 -15.843 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.198 17.217 -12.968 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.732 17.066 -13.802 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.157 19.343 -14.177 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.649 18.569 -15.665 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.112 18.693 -12.373 0.50 0.00 H new ATOM 0 HE22 GLN A 5 3.580 19.350 -12.958 0.50 0.00 H new ATOM 77 N CYS A 6 5.630 14.355 -13.261 1.00 0.00 N ATOM 78 CA CYS A 6 5.917 13.042 -12.593 1.00 0.00 C ATOM 79 C CYS A 6 5.260 11.867 -13.330 1.00 0.00 C ATOM 80 O CYS A 6 5.864 10.830 -13.523 1.00 0.00 O ATOM 81 CB CYS A 6 5.381 13.123 -11.164 1.00 0.00 C ATOM 82 SG CYS A 6 5.701 14.782 -10.537 1.00 0.00 S ATOM 0 H CYS A 6 4.823 14.858 -12.892 1.00 0.00 H new ATOM 0 HA CYS A 6 6.992 12.862 -12.604 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.312 12.909 -11.146 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.866 12.378 -10.533 1.00 0.00 H new ATOM 87 N CYS A 7 4.019 11.995 -13.703 1.00 0.00 N ATOM 88 CA CYS A 7 3.327 10.862 -14.388 1.00 0.00 C ATOM 89 C CYS A 7 3.655 10.843 -15.887 1.00 0.00 C ATOM 90 O CYS A 7 4.078 9.836 -16.419 1.00 0.00 O ATOM 91 CB CYS A 7 1.819 11.009 -14.181 1.00 0.00 C ATOM 92 SG CYS A 7 0.974 9.525 -14.784 1.00 0.00 S ATOM 0 H CYS A 7 3.452 12.832 -13.565 1.00 0.00 H new ATOM 0 HA CYS A 7 3.672 9.921 -13.960 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.600 11.160 -13.124 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.453 11.888 -14.711 1.00 0.00 H new ATOM 97 N THR A 8 3.467 11.935 -16.579 1.00 0.00 N ATOM 98 CA THR A 8 3.777 11.944 -18.041 1.00 0.00 C ATOM 99 C THR A 8 5.295 11.902 -18.229 1.00 0.00 C ATOM 100 O THR A 8 5.802 11.401 -19.213 1.00 0.00 O ATOM 101 CB THR A 8 3.206 13.215 -18.680 1.00 0.00 C ATOM 102 OG1 THR A 8 1.911 13.462 -18.154 1.00 0.00 O ATOM 103 CG2 THR A 8 3.109 13.034 -20.192 1.00 0.00 C ATOM 0 H THR A 8 3.115 12.815 -16.201 1.00 0.00 H new ATOM 0 HA THR A 8 3.327 11.075 -18.520 1.00 0.00 H new ATOM 0 HB THR A 8 3.862 14.057 -18.459 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.543 14.275 -18.559 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.703 13.940 -20.642 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.101 12.840 -20.600 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.454 12.192 -20.416 1.00 0.00 H new ATOM 111 N SER A 9 6.018 12.418 -17.275 1.00 0.00 N ATOM 112 CA SER A 9 7.510 12.419 -17.345 1.00 0.00 C ATOM 113 C SER A 9 8.038 12.002 -15.977 1.00 0.00 C ATOM 114 O SER A 9 7.280 11.844 -15.046 1.00 0.00 O ATOM 115 CB SER A 9 8.005 13.826 -17.674 1.00 0.00 C ATOM 116 OG SER A 9 7.600 14.173 -18.992 1.00 0.00 O ATOM 0 H SER A 9 5.633 12.847 -16.434 1.00 0.00 H new ATOM 0 HA SER A 9 7.858 11.733 -18.117 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.602 14.542 -16.958 1.00 0.00 H new ATOM 0 HB3 SER A 9 9.091 13.870 -17.592 1.00 0.00 H new ATOM 0 HG SER A 9 7.915 15.076 -19.204 1.00 0.00 H new ATOM 122 N ILE A 10 9.320 11.819 -15.826 1.00 0.00 N ATOM 123 CA ILE A 10 9.847 11.417 -14.486 1.00 0.00 C ATOM 124 C ILE A 10 10.119 12.677 -13.660 1.00 0.00 C ATOM 125 O ILE A 10 10.777 13.597 -14.104 1.00 0.00 O ATOM 126 CB ILE A 10 11.134 10.596 -14.642 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.856 9.401 -15.580 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.585 10.091 -13.259 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.911 8.302 -15.392 1.00 0.00 C ATOM 0 H ILE A 10 10.020 11.928 -16.560 1.00 0.00 H new ATOM 0 HA ILE A 10 9.109 10.798 -13.976 1.00 0.00 H new ATOM 0 HB ILE A 10 11.924 11.213 -15.069 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.864 8.997 -15.377 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.857 9.739 -16.616 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.499 9.507 -13.365 1.00 0.00 H new ATOM 0 HG22 ILE A 10 11.772 10.942 -12.604 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.803 9.466 -12.827 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.694 7.471 -16.063 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.899 8.703 -15.619 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.890 7.950 -14.361 1.00 0.00 H new ATOM 141 N CYS A 11 9.609 12.721 -12.458 1.00 0.00 N ATOM 142 CA CYS A 11 9.819 13.913 -11.584 1.00 0.00 C ATOM 143 C CYS A 11 11.047 13.698 -10.703 1.00 0.00 C ATOM 144 O CYS A 11 11.764 12.725 -10.820 1.00 0.00 O ATOM 145 CB CYS A 11 8.592 14.101 -10.674 1.00 0.00 C ATOM 146 SG CYS A 11 7.444 15.278 -11.413 1.00 0.00 S ATOM 0 H CYS A 11 9.051 11.976 -12.040 1.00 0.00 H new ATOM 0 HA CYS A 11 9.963 14.793 -12.212 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.094 13.144 -10.520 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.908 14.457 -9.694 1.00 0.00 H new ATOM 151 N SER A 12 11.255 14.608 -9.797 1.00 0.00 N ATOM 152 CA SER A 12 12.388 14.510 -8.848 1.00 0.00 C ATOM 153 C SER A 12 11.867 14.901 -7.467 1.00 0.00 C ATOM 154 O SER A 12 10.900 15.620 -7.330 1.00 0.00 O ATOM 155 CB SER A 12 13.519 15.459 -9.290 1.00 0.00 C ATOM 156 OG SER A 12 13.276 15.883 -10.625 1.00 0.00 O ATOM 0 H SER A 12 10.671 15.435 -9.674 1.00 0.00 H new ATOM 0 HA SER A 12 12.790 13.497 -8.823 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.568 16.321 -8.625 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.482 14.952 -9.226 1.00 0.00 H new ATOM 0 HG SER A 12 13.991 16.488 -10.911 1.00 0.00 H new ATOM 162 N LEU A 13 12.509 14.437 -6.451 1.00 0.00 N ATOM 163 CA LEU A 13 12.093 14.770 -5.064 1.00 0.00 C ATOM 164 C LEU A 13 11.790 16.259 -4.975 1.00 0.00 C ATOM 165 O LEU A 13 10.698 16.682 -4.664 1.00 0.00 O ATOM 166 CB LEU A 13 13.275 14.451 -4.152 1.00 0.00 C ATOM 167 CG LEU A 13 13.060 15.037 -2.755 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.667 14.661 -2.255 1.00 0.00 C ATOM 169 CD2 LEU A 13 14.103 14.466 -1.807 1.00 0.00 C ATOM 0 H LEU A 13 13.324 13.827 -6.517 1.00 0.00 H new ATOM 0 HA LEU A 13 11.206 14.205 -4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 13 13.404 13.371 -4.082 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.191 14.854 -4.583 1.00 0.00 H new ATOM 0 HG LEU A 13 13.153 16.122 -2.796 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.513 15.078 -1.260 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.916 15.061 -2.936 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.577 13.576 -2.212 1.00 0.00 H new ATOM 0 HD21 LEU A 13 13.954 14.881 -0.810 1.00 0.00 H new ATOM 0 HD22 LEU A 13 14.004 13.381 -1.768 1.00 0.00 H new ATOM 0 HD23 LEU A 13 15.100 14.726 -2.163 1.00 0.00 H new ATOM 181 N TYR A 14 12.780 17.035 -5.252 1.00 0.00 N ATOM 182 CA TYR A 14 12.645 18.519 -5.208 1.00 0.00 C ATOM 183 C TYR A 14 11.368 18.919 -5.925 1.00 0.00 C ATOM 184 O TYR A 14 10.587 19.714 -5.440 1.00 0.00 O ATOM 185 CB TYR A 14 13.863 19.134 -5.893 1.00 0.00 C ATOM 186 CG TYR A 14 15.064 18.278 -5.571 1.00 0.00 C ATOM 187 CD1 TYR A 14 15.587 18.250 -4.273 1.00 0.00 C ATOM 188 CD2 TYR A 14 15.639 17.503 -6.569 1.00 0.00 C ATOM 189 CE1 TYR A 14 16.693 17.442 -3.983 1.00 0.00 C ATOM 190 CE2 TYR A 14 16.741 16.695 -6.288 1.00 0.00 C ATOM 191 CZ TYR A 14 17.272 16.663 -4.993 1.00 0.00 C ATOM 192 OH TYR A 14 18.362 15.865 -4.712 1.00 0.00 O ATOM 0 H TYR A 14 13.708 16.703 -5.516 1.00 0.00 H new ATOM 0 HA TYR A 14 12.594 18.875 -4.179 1.00 0.00 H new ATOM 0 HB2 TYR A 14 13.709 19.184 -6.971 1.00 0.00 H new ATOM 0 HB3 TYR A 14 14.020 20.155 -5.546 1.00 0.00 H new ATOM 0 HD1 TYR A 14 15.138 18.851 -3.496 1.00 0.00 H new ATOM 0 HD2 TYR A 14 15.231 17.526 -7.569 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.099 17.419 -2.982 1.00 0.00 H new ATOM 0 HE2 TYR A 14 17.184 16.095 -7.069 1.00 0.00 H new ATOM 0 HH TYR A 14 18.638 15.391 -5.524 1.00 0.00 H new ATOM 202 N GLN A 15 11.132 18.346 -7.064 1.00 0.00 N ATOM 203 CA GLN A 15 9.882 18.668 -7.790 1.00 0.00 C ATOM 204 C GLN A 15 8.726 18.170 -6.940 1.00 0.00 C ATOM 205 O GLN A 15 7.676 18.768 -6.899 1.00 0.00 O ATOM 206 CB GLN A 15 9.869 17.984 -9.158 1.00 0.00 C ATOM 207 CG GLN A 15 10.855 18.686 -10.092 1.00 0.00 C ATOM 208 CD GLN A 15 10.633 18.192 -11.509 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.432 18.226 -11.992 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 11.555 17.773 -12.180 1.00 0.00 N flip ATOM 0 H GLN A 15 11.746 17.673 -7.522 1.00 0.00 H new ATOM 0 HA GLN A 15 9.801 19.742 -7.958 1.00 0.00 H new ATOM 0 HB2 GLN A 15 10.138 16.933 -9.053 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.865 18.016 -9.582 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.715 19.766 -10.044 1.00 0.00 H new ATOM 0 HG3 GLN A 15 11.879 18.483 -9.779 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.498 17.749 -11.793 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.386 17.445 -13.131 1.00 0.00 H new ATOM 219 N LEU A 16 8.919 17.098 -6.219 1.00 0.00 N ATOM 220 CA LEU A 16 7.814 16.605 -5.349 1.00 0.00 C ATOM 221 C LEU A 16 7.701 17.539 -4.153 1.00 0.00 C ATOM 222 O LEU A 16 6.632 17.776 -3.626 1.00 0.00 O ATOM 223 CB LEU A 16 8.103 15.172 -4.854 1.00 0.00 C ATOM 224 CG LEU A 16 7.259 14.148 -5.618 1.00 0.00 C ATOM 225 CD1 LEU A 16 7.709 14.098 -7.070 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.433 12.768 -4.978 1.00 0.00 C ATOM 0 H LEU A 16 9.779 16.550 -6.194 1.00 0.00 H new ATOM 0 HA LEU A 16 6.884 16.587 -5.918 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.161 14.945 -4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.889 15.102 -3.787 1.00 0.00 H new ATOM 0 HG LEU A 16 6.209 14.438 -5.577 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.107 13.369 -7.612 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.584 15.081 -7.524 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.759 13.808 -7.116 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.833 12.037 -5.520 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.483 12.478 -5.019 1.00 0.00 H new ATOM 0 HD23 LEU A 16 7.107 12.805 -3.938 1.00 0.00 H new ATOM 238 N GLU A 17 8.806 18.050 -3.713 1.00 0.00 N ATOM 239 CA GLU A 17 8.791 18.944 -2.546 1.00 0.00 C ATOM 240 C GLU A 17 8.043 20.224 -2.872 1.00 0.00 C ATOM 241 O GLU A 17 7.344 20.791 -2.056 1.00 0.00 O ATOM 242 CB GLU A 17 10.219 19.310 -2.187 1.00 0.00 C ATOM 243 CG GLU A 17 11.020 18.059 -1.784 1.00 0.00 C ATOM 244 CD GLU A 17 12.147 18.444 -0.820 1.00 0.00 C ATOM 245 OE1 GLU A 17 11.853 19.081 0.179 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.282 18.095 -1.097 1.00 0.00 O ATOM 0 H GLU A 17 9.727 17.882 -4.119 1.00 0.00 H new ATOM 0 HA GLU A 17 8.299 18.433 -1.718 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.699 19.796 -3.036 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.220 20.028 -1.367 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.360 17.331 -1.312 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.437 17.583 -2.672 1.00 0.00 H new ATOM 253 N ASN A 18 8.215 20.683 -4.061 1.00 0.00 N ATOM 254 CA ASN A 18 7.560 21.944 -4.498 1.00 0.00 C ATOM 255 C ASN A 18 6.075 21.914 -4.144 1.00 0.00 C ATOM 256 O ASN A 18 5.469 22.918 -3.827 1.00 0.00 O ATOM 257 CB ASN A 18 7.708 22.045 -6.030 1.00 0.00 C ATOM 258 CG ASN A 18 8.857 22.988 -6.403 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.865 24.140 -6.017 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.835 22.541 -7.144 1.00 0.00 N ATOM 0 H ASN A 18 8.793 20.234 -4.772 1.00 0.00 H new ATOM 0 HA ASN A 18 8.023 22.797 -4.001 1.00 0.00 H new ATOM 0 HB2 ASN A 18 7.893 21.056 -6.448 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.777 22.407 -6.467 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.606 23.159 -7.399 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.828 21.574 -7.468 1.00 0.00 H new ATOM 267 N TYR A 19 5.488 20.775 -4.264 1.00 0.00 N ATOM 268 CA TYR A 19 4.028 20.637 -4.017 1.00 0.00 C ATOM 269 C TYR A 19 3.702 20.359 -2.550 1.00 0.00 C ATOM 270 O TYR A 19 2.557 20.172 -2.209 1.00 0.00 O ATOM 271 CB TYR A 19 3.528 19.491 -4.882 1.00 0.00 C ATOM 272 CG TYR A 19 4.058 19.688 -6.286 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.680 20.810 -7.018 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.935 18.759 -6.843 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.176 21.011 -8.312 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.437 18.954 -8.139 1.00 0.00 C ATOM 277 CZ TYR A 19 5.057 20.082 -8.872 1.00 0.00 C ATOM 278 OH TYR A 19 5.549 20.276 -10.147 1.00 0.00 O ATOM 0 H TYR A 19 5.960 19.910 -4.528 1.00 0.00 H new ATOM 0 HA TYR A 19 3.538 21.578 -4.268 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.866 18.536 -4.479 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.438 19.467 -4.888 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.000 21.529 -6.586 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.229 17.888 -6.276 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.878 21.882 -8.876 1.00 0.00 H new ATOM 0 HE2 TYR A 19 6.116 18.233 -8.570 1.00 0.00 H new ATOM 0 HH TYR A 19 6.149 19.537 -10.382 1.00 0.00 H new ATOM 288 N CYS A 20 4.655 20.323 -1.664 1.00 0.00 N ATOM 289 CA CYS A 20 4.275 20.061 -0.250 1.00 0.00 C ATOM 290 C CYS A 20 3.638 21.305 0.355 1.00 0.00 C ATOM 291 O CYS A 20 4.245 22.015 1.132 1.00 0.00 O ATOM 292 CB CYS A 20 5.479 19.699 0.575 1.00 0.00 C ATOM 293 SG CYS A 20 6.323 18.299 -0.176 1.00 0.00 S ATOM 0 H CYS A 20 5.649 20.459 -1.847 1.00 0.00 H new ATOM 0 HA CYS A 20 3.570 19.230 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.156 20.551 0.643 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.175 19.451 1.592 1.00 0.00 H new ATOM 298 N ASN A 21 2.418 21.560 0.011 1.00 0.00 N ATOM 299 CA ASN A 21 1.712 22.743 0.566 1.00 0.00 C ATOM 300 C ASN A 21 2.567 23.996 0.362 1.00 0.00 C ATOM 301 O ASN A 21 2.133 25.060 0.772 1.00 0.00 O ATOM 302 CB ASN A 21 1.467 22.519 2.061 1.00 0.00 C ATOM 303 CG ASN A 21 0.878 23.786 2.686 1.00 0.00 C ATOM 304 OD1 ASN A 21 1.563 24.509 3.381 1.00 0.00 O ATOM 305 ND2 ASN A 21 -0.373 24.085 2.468 1.00 0.00 N ATOM 306 OXT ASN A 21 3.641 23.871 -0.203 1.00 0.00 O ATOM 0 H ASN A 21 1.869 20.996 -0.638 1.00 0.00 H new ATOM 0 HA ASN A 21 0.759 22.878 0.054 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.785 21.681 2.205 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.402 22.259 2.557 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.776 24.926 2.881 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.948 23.478 1.884 1.00 0.00 H new ATOM 314 N PHE B 22 16.400 9.639 -3.881 1.00 0.00 N ATOM 315 CA PHE B 22 14.960 9.381 -4.164 1.00 0.00 C ATOM 316 C PHE B 22 14.849 8.321 -5.267 1.00 0.00 C ATOM 317 O PHE B 22 15.486 7.288 -5.208 1.00 0.00 O ATOM 318 CB PHE B 22 14.291 10.692 -4.610 1.00 0.00 C ATOM 319 CG PHE B 22 12.797 10.628 -4.354 1.00 0.00 C ATOM 320 CD1 PHE B 22 12.316 10.604 -3.039 1.00 0.00 C ATOM 321 CD2 PHE B 22 11.895 10.590 -5.428 1.00 0.00 C ATOM 322 CE1 PHE B 22 10.938 10.538 -2.797 1.00 0.00 C ATOM 323 CE2 PHE B 22 10.518 10.526 -5.184 1.00 0.00 C ATOM 324 CZ PHE B 22 10.039 10.500 -3.868 1.00 0.00 C ATOM 0 HA PHE B 22 14.458 9.015 -3.268 1.00 0.00 H new ATOM 0 HB2 PHE B 22 14.725 11.533 -4.069 1.00 0.00 H new ATOM 0 HB3 PHE B 22 14.479 10.863 -5.670 1.00 0.00 H new ATOM 0 HD1 PHE B 22 13.008 10.636 -2.211 1.00 0.00 H new ATOM 0 HD2 PHE B 22 12.263 10.610 -6.443 1.00 0.00 H new ATOM 0 HE1 PHE B 22 10.569 10.516 -1.782 1.00 0.00 H new ATOM 0 HE2 PHE B 22 9.824 10.497 -6.011 1.00 0.00 H new ATOM 0 HZ PHE B 22 8.977 10.451 -3.680 1.00 0.00 H new ATOM 336 N VAL B 23 14.045 8.560 -6.270 1.00 0.00 N ATOM 337 CA VAL B 23 13.898 7.559 -7.365 1.00 0.00 C ATOM 338 C VAL B 23 13.559 8.270 -8.679 1.00 0.00 C ATOM 339 O VAL B 23 13.187 9.426 -8.698 1.00 0.00 O ATOM 340 CB VAL B 23 12.775 6.593 -7.001 1.00 0.00 C ATOM 341 CG1 VAL B 23 11.538 7.400 -6.637 1.00 0.00 C ATOM 342 CG2 VAL B 23 12.463 5.675 -8.189 1.00 0.00 C ATOM 0 H VAL B 23 13.484 9.405 -6.377 1.00 0.00 H new ATOM 0 HA VAL B 23 14.833 7.012 -7.491 1.00 0.00 H new ATOM 0 HB VAL B 23 13.081 5.976 -6.156 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.726 6.722 -6.374 1.00 0.00 H new ATOM 0 HG12 VAL B 23 11.762 8.045 -5.787 1.00 0.00 H new ATOM 0 HG13 VAL B 23 11.239 8.012 -7.488 1.00 0.00 H new ATOM 0 HG21 VAL B 23 11.660 4.990 -7.918 1.00 0.00 H new ATOM 0 HG22 VAL B 23 12.153 6.278 -9.043 1.00 0.00 H new ATOM 0 HG23 VAL B 23 13.354 5.104 -8.452 1.00 0.00 H new ATOM 352 N ASN B 24 13.677 7.567 -9.776 1.00 0.00 N ATOM 353 CA ASN B 24 13.360 8.150 -11.116 1.00 0.00 C ATOM 354 C ASN B 24 12.291 7.276 -11.774 1.00 0.00 C ATOM 355 O ASN B 24 12.564 6.541 -12.702 1.00 0.00 O ATOM 356 CB ASN B 24 14.630 8.147 -11.975 1.00 0.00 C ATOM 357 CG ASN B 24 15.513 9.339 -11.599 1.00 0.00 C ATOM 358 OD1 ASN B 24 16.546 9.174 -10.981 1.00 0.00 O ATOM 359 ND2 ASN B 24 15.147 10.543 -11.948 1.00 0.00 N ATOM 0 H ASN B 24 13.985 6.595 -9.800 1.00 0.00 H new ATOM 0 HA ASN B 24 12.997 9.173 -11.016 1.00 0.00 H new ATOM 0 HB2 ASN B 24 15.178 7.216 -11.827 1.00 0.00 H new ATOM 0 HB3 ASN B 24 14.366 8.197 -13.031 1.00 0.00 H new ATOM 0 HD21 ASN B 24 15.728 11.344 -11.702 1.00 0.00 H new ATOM 0 HD22 ASN B 24 14.280 10.682 -12.467 1.00 0.00 H new ATOM 366 N GLN B 25 11.079 7.336 -11.277 1.00 0.00 N ATOM 367 CA GLN B 25 9.973 6.496 -11.836 1.00 0.00 C ATOM 368 C GLN B 25 8.835 7.389 -12.341 1.00 0.00 C ATOM 369 O GLN B 25 8.792 8.576 -12.087 1.00 0.00 O ATOM 370 CB GLN B 25 9.440 5.590 -10.707 1.00 0.00 C ATOM 371 CG GLN B 25 10.213 4.266 -10.681 1.00 0.00 C ATOM 372 CD GLN B 25 9.652 3.366 -9.586 1.00 0.00 C ATOM 373 OE1 GLN B 25 9.548 3.831 -8.378 1.00 0.00 O flip ATOM 374 NE2 GLN B 25 9.305 2.229 -9.834 1.00 0.00 N flip ATOM 0 H GLN B 25 10.806 7.938 -10.500 1.00 0.00 H new ATOM 0 HA GLN B 25 10.348 5.899 -12.668 1.00 0.00 H new ATOM 0 HB2 GLN B 25 9.539 6.096 -9.747 1.00 0.00 H new ATOM 0 HB3 GLN B 25 8.378 5.397 -10.857 1.00 0.00 H new ATOM 0 HG2 GLN B 25 10.136 3.770 -11.648 1.00 0.00 H new ATOM 0 HG3 GLN B 25 11.272 4.455 -10.503 1.00 0.00 H new ATOM 0 HE21 GLN B 25 9.388 1.866 -10.784 1.00 0.00 H new ATOM 0 HE22 GLN B 25 8.931 1.637 -9.093 1.00 0.00 H new ATOM 383 N HIS B 26 7.897 6.799 -13.032 1.00 0.00 N ATOM 384 CA HIS B 26 6.725 7.564 -13.541 1.00 0.00 C ATOM 385 C HIS B 26 5.631 7.480 -12.479 1.00 0.00 C ATOM 386 O HIS B 26 4.858 6.544 -12.440 1.00 0.00 O ATOM 387 CB HIS B 26 6.233 6.932 -14.853 1.00 0.00 C ATOM 388 CG HIS B 26 7.013 7.489 -16.014 1.00 0.00 C ATOM 389 ND1 HIS B 26 6.501 8.482 -16.838 1.00 0.00 N ATOM 390 CD2 HIS B 26 8.269 7.210 -16.498 1.00 0.00 C ATOM 391 CE1 HIS B 26 7.434 8.763 -17.764 1.00 0.00 C ATOM 392 NE2 HIS B 26 8.526 8.017 -17.599 1.00 0.00 N ATOM 0 H HIS B 26 7.894 5.807 -13.268 1.00 0.00 H new ATOM 0 HA HIS B 26 6.990 8.603 -13.736 1.00 0.00 H new ATOM 0 HB2 HIS B 26 6.350 5.849 -14.811 1.00 0.00 H new ATOM 0 HB3 HIS B 26 5.170 7.133 -14.988 1.00 0.00 H new ATOM 0 HD1 HIS B 26 5.583 8.919 -16.756 1.00 0.00 H new ATOM 0 HD2 HIS B 26 8.949 6.478 -16.087 1.00 0.00 H new ATOM 0 HE1 HIS B 26 7.314 9.501 -18.544 1.00 0.00 H new ATOM 400 N LEU B 27 5.583 8.435 -11.597 1.00 0.00 N ATOM 401 CA LEU B 27 4.567 8.396 -10.511 1.00 0.00 C ATOM 402 C LEU B 27 3.238 8.964 -10.998 1.00 0.00 C ATOM 403 O LEU B 27 3.197 9.948 -11.703 1.00 0.00 O ATOM 404 CB LEU B 27 5.043 9.235 -9.326 1.00 0.00 C ATOM 405 CG LEU B 27 6.513 8.948 -8.994 1.00 0.00 C ATOM 406 CD1 LEU B 27 7.031 10.024 -8.038 1.00 0.00 C ATOM 407 CD2 LEU B 27 6.626 7.581 -8.317 1.00 0.00 C ATOM 0 H LEU B 27 6.205 9.243 -11.581 1.00 0.00 H new ATOM 0 HA LEU B 27 4.432 7.357 -10.211 1.00 0.00 H new ATOM 0 HB2 LEU B 27 4.920 10.294 -9.554 1.00 0.00 H new ATOM 0 HB3 LEU B 27 4.423 9.023 -8.455 1.00 0.00 H new ATOM 0 HG LEU B 27 7.101 8.951 -9.912 1.00 0.00 H new ATOM 0 HD11 LEU B 27 8.076 9.825 -7.798 1.00 0.00 H new ATOM 0 HD12 LEU B 27 6.947 11.002 -8.511 1.00 0.00 H new ATOM 0 HD13 LEU B 27 6.440 10.012 -7.122 1.00 0.00 H new ATOM 0 HD21 LEU B 27 7.670 7.377 -8.081 1.00 0.00 H new ATOM 0 HD22 LEU B 27 6.040 7.580 -7.398 1.00 0.00 H new ATOM 0 HD23 LEU B 27 6.249 6.810 -8.989 1.00 0.00 H new ATOM 419 N CYS B 28 2.142 8.365 -10.602 1.00 0.00 N ATOM 420 CA CYS B 28 0.810 8.886 -11.028 1.00 0.00 C ATOM 421 C CYS B 28 -0.181 8.780 -9.871 1.00 0.00 C ATOM 422 O CYS B 28 -0.413 7.718 -9.327 1.00 0.00 O ATOM 423 CB CYS B 28 0.303 8.068 -12.216 1.00 0.00 C ATOM 424 SG CYS B 28 1.560 8.063 -13.519 1.00 0.00 S ATOM 0 H CYS B 28 2.114 7.540 -10.003 1.00 0.00 H new ATOM 0 HA CYS B 28 0.907 9.932 -11.320 1.00 0.00 H new ATOM 0 HB2 CYS B 28 0.084 7.047 -11.902 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -0.627 8.492 -12.594 1.00 0.00 H new ATOM 429 N GLY B 29 -0.773 9.887 -9.511 1.00 0.00 N ATOM 430 CA GLY B 29 -1.773 9.908 -8.405 1.00 0.00 C ATOM 431 C GLY B 29 -1.369 8.966 -7.267 1.00 0.00 C ATOM 432 O GLY B 29 -0.441 9.225 -6.540 1.00 0.00 O ATOM 0 H GLY B 29 -0.602 10.794 -9.945 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -1.871 10.923 -8.021 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -2.750 9.617 -8.791 1.00 0.00 H new ATOM 436 N SER B 30 -2.084 7.887 -7.099 1.00 0.00 N ATOM 437 CA SER B 30 -1.776 6.929 -5.991 1.00 0.00 C ATOM 438 C SER B 30 -0.263 6.768 -5.793 1.00 0.00 C ATOM 439 O SER B 30 0.249 6.969 -4.709 1.00 0.00 O ATOM 440 CB SER B 30 -2.392 5.567 -6.313 1.00 0.00 C ATOM 441 OG SER B 30 -3.797 5.713 -6.470 1.00 0.00 O ATOM 0 H SER B 30 -2.876 7.623 -7.685 1.00 0.00 H new ATOM 0 HA SER B 30 -2.199 7.328 -5.069 1.00 0.00 H new ATOM 0 HB2 SER B 30 -1.953 5.163 -7.225 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.175 4.859 -5.513 1.00 0.00 H new ATOM 0 HG SER B 30 -4.195 4.842 -6.678 1.00 0.00 H new ATOM 447 N ASP B 31 0.456 6.405 -6.816 1.00 0.00 N ATOM 448 CA ASP B 31 1.927 6.231 -6.658 1.00 0.00 C ATOM 449 C ASP B 31 2.579 7.589 -6.387 1.00 0.00 C ATOM 450 O ASP B 31 3.541 7.691 -5.658 1.00 0.00 O ATOM 451 CB ASP B 31 2.509 5.620 -7.941 1.00 0.00 C ATOM 452 CG ASP B 31 1.500 4.640 -8.542 1.00 0.00 C ATOM 453 OD1 ASP B 31 0.549 5.100 -9.152 1.00 0.00 O ATOM 454 OD2 ASP B 31 1.695 3.447 -8.382 1.00 0.00 O ATOM 0 H ASP B 31 0.092 6.222 -7.751 1.00 0.00 H new ATOM 0 HA ASP B 31 2.127 5.565 -5.818 1.00 0.00 H new ATOM 0 HB2 ASP B 31 2.740 6.407 -8.659 1.00 0.00 H new ATOM 0 HB3 ASP B 31 3.444 5.106 -7.720 1.00 0.00 H new ATOM 459 N LEU B 32 2.057 8.623 -6.982 1.00 0.00 N ATOM 460 CA LEU B 32 2.626 9.992 -6.794 1.00 0.00 C ATOM 461 C LEU B 32 2.178 10.555 -5.458 1.00 0.00 C ATOM 462 O LEU B 32 2.981 10.825 -4.595 1.00 0.00 O ATOM 463 CB LEU B 32 2.120 10.853 -7.951 1.00 0.00 C ATOM 464 CG LEU B 32 2.379 12.346 -7.720 1.00 0.00 C ATOM 465 CD1 LEU B 32 3.888 12.601 -7.465 1.00 0.00 C ATOM 466 CD2 LEU B 32 1.890 13.104 -8.975 1.00 0.00 C ATOM 0 H LEU B 32 1.247 8.580 -7.601 1.00 0.00 H new ATOM 0 HA LEU B 32 3.716 9.972 -6.791 1.00 0.00 H new ATOM 0 HB2 LEU B 32 2.608 10.540 -8.874 1.00 0.00 H new ATOM 0 HB3 LEU B 32 1.051 10.688 -8.084 1.00 0.00 H new ATOM 0 HG LEU B 32 1.842 12.698 -6.839 1.00 0.00 H new ATOM 0 HD11 LEU B 32 4.055 13.666 -7.303 1.00 0.00 H new ATOM 0 HD12 LEU B 32 4.207 12.045 -6.583 1.00 0.00 H new ATOM 0 HD13 LEU B 32 4.464 12.271 -8.330 1.00 0.00 H new ATOM 0 HD21 LEU B 32 2.060 14.173 -8.844 1.00 0.00 H new ATOM 0 HD22 LEU B 32 2.440 12.754 -9.849 1.00 0.00 H new ATOM 0 HD23 LEU B 32 0.825 12.921 -9.119 1.00 0.00 H new ATOM 478 N VAL B 33 0.905 10.720 -5.278 1.00 0.00 N ATOM 479 CA VAL B 33 0.380 11.238 -3.987 1.00 0.00 C ATOM 480 C VAL B 33 1.160 10.588 -2.850 1.00 0.00 C ATOM 481 O VAL B 33 1.774 11.243 -2.033 1.00 0.00 O ATOM 482 CB VAL B 33 -1.092 10.837 -3.867 1.00 0.00 C ATOM 483 CG1 VAL B 33 -1.567 10.989 -2.410 1.00 0.00 C ATOM 484 CG2 VAL B 33 -1.920 11.719 -4.797 1.00 0.00 C ATOM 0 H VAL B 33 0.193 10.516 -5.979 1.00 0.00 H new ATOM 0 HA VAL B 33 0.482 12.322 -3.941 1.00 0.00 H new ATOM 0 HB VAL B 33 -1.215 9.793 -4.154 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -2.616 10.701 -2.337 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -0.969 10.347 -1.763 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -1.453 12.027 -2.097 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -2.972 11.442 -4.720 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -1.798 12.764 -4.512 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -1.583 11.582 -5.824 1.00 0.00 H new ATOM 494 N GLU B 34 1.154 9.291 -2.822 1.00 0.00 N ATOM 495 CA GLU B 34 1.917 8.577 -1.767 1.00 0.00 C ATOM 496 C GLU B 34 3.355 9.090 -1.813 1.00 0.00 C ATOM 497 O GLU B 34 3.978 9.330 -0.799 1.00 0.00 O ATOM 498 CB GLU B 34 1.888 7.070 -2.032 1.00 0.00 C ATOM 499 CG GLU B 34 0.550 6.497 -1.561 1.00 0.00 C ATOM 500 CD GLU B 34 0.501 6.500 -0.031 1.00 0.00 C ATOM 501 OE1 GLU B 34 1.091 5.612 0.563 1.00 0.00 O ATOM 502 OE2 GLU B 34 -0.125 7.390 0.519 1.00 0.00 O ATOM 0 H GLU B 34 0.656 8.694 -3.482 1.00 0.00 H new ATOM 0 HA GLU B 34 1.478 8.757 -0.786 1.00 0.00 H new ATOM 0 HB2 GLU B 34 2.026 6.874 -3.095 1.00 0.00 H new ATOM 0 HB3 GLU B 34 2.710 6.582 -1.508 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -0.272 7.089 -1.963 1.00 0.00 H new ATOM 0 HG3 GLU B 34 0.425 5.482 -1.937 1.00 0.00 H new ATOM 509 N ALA B 35 3.868 9.300 -2.998 1.00 0.00 N ATOM 510 CA ALA B 35 5.245 9.843 -3.126 1.00 0.00 C ATOM 511 C ALA B 35 5.274 11.194 -2.425 1.00 0.00 C ATOM 512 O ALA B 35 6.246 11.558 -1.813 1.00 0.00 O ATOM 513 CB ALA B 35 5.622 10.012 -4.612 1.00 0.00 C ATOM 0 H ALA B 35 3.389 9.118 -3.880 1.00 0.00 H new ATOM 0 HA ALA B 35 5.964 9.159 -2.675 1.00 0.00 H new ATOM 0 HB1 ALA B 35 6.634 10.411 -4.688 1.00 0.00 H new ATOM 0 HB2 ALA B 35 5.575 9.044 -5.112 1.00 0.00 H new ATOM 0 HB3 ALA B 35 4.924 10.701 -5.088 1.00 0.00 H new ATOM 519 N LEU B 36 4.211 11.946 -2.487 1.00 0.00 N ATOM 520 CA LEU B 36 4.227 13.252 -1.794 1.00 0.00 C ATOM 521 C LEU B 36 4.079 13.012 -0.296 1.00 0.00 C ATOM 522 O LEU B 36 4.922 13.399 0.487 1.00 0.00 O ATOM 523 CB LEU B 36 3.093 14.114 -2.301 1.00 0.00 C ATOM 524 CG LEU B 36 3.415 14.593 -3.729 1.00 0.00 C ATOM 525 CD1 LEU B 36 2.117 15.083 -4.397 1.00 0.00 C ATOM 526 CD2 LEU B 36 4.490 15.720 -3.690 1.00 0.00 C ATOM 0 H LEU B 36 3.349 11.714 -2.980 1.00 0.00 H new ATOM 0 HA LEU B 36 5.167 13.768 -1.990 1.00 0.00 H new ATOM 0 HB2 LEU B 36 2.161 13.548 -2.297 1.00 0.00 H new ATOM 0 HB3 LEU B 36 2.949 14.970 -1.642 1.00 0.00 H new ATOM 0 HG LEU B 36 3.823 13.769 -4.314 1.00 0.00 H new ATOM 0 HD11 LEU B 36 2.335 15.424 -5.409 1.00 0.00 H new ATOM 0 HD12 LEU B 36 1.397 14.265 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU B 36 1.699 15.907 -3.819 1.00 0.00 H new ATOM 0 HD21 LEU B 36 4.709 16.050 -4.706 1.00 0.00 H new ATOM 0 HD22 LEU B 36 4.114 16.562 -3.108 1.00 0.00 H new ATOM 0 HD23 LEU B 36 5.401 15.338 -3.229 1.00 0.00 H new ATOM 538 N TYR B 37 3.027 12.346 0.110 1.00 0.00 N ATOM 539 CA TYR B 37 2.844 12.047 1.558 1.00 0.00 C ATOM 540 C TYR B 37 4.166 11.512 2.106 1.00 0.00 C ATOM 541 O TYR B 37 4.516 11.709 3.251 1.00 0.00 O ATOM 542 CB TYR B 37 1.760 10.987 1.718 1.00 0.00 C ATOM 543 CG TYR B 37 1.573 10.714 3.183 1.00 0.00 C ATOM 544 CD1 TYR B 37 2.448 9.853 3.850 1.00 0.00 C ATOM 545 CD2 TYR B 37 0.535 11.336 3.876 1.00 0.00 C ATOM 546 CE1 TYR B 37 2.281 9.609 5.217 1.00 0.00 C ATOM 547 CE2 TYR B 37 0.366 11.097 5.241 1.00 0.00 C ATOM 548 CZ TYR B 37 1.238 10.232 5.914 1.00 0.00 C ATOM 549 OH TYR B 37 1.071 9.995 7.263 1.00 0.00 O ATOM 0 H TYR B 37 2.288 11.998 -0.501 1.00 0.00 H new ATOM 0 HA TYR B 37 2.549 12.946 2.099 1.00 0.00 H new ATOM 0 HB2 TYR B 37 0.826 11.331 1.274 1.00 0.00 H new ATOM 0 HB3 TYR B 37 2.044 10.073 1.196 1.00 0.00 H new ATOM 0 HD1 TYR B 37 3.253 9.376 3.310 1.00 0.00 H new ATOM 0 HD2 TYR B 37 -0.138 12.002 3.357 1.00 0.00 H new ATOM 0 HE1 TYR B 37 2.955 8.942 5.734 1.00 0.00 H new ATOM 0 HE2 TYR B 37 -0.437 11.579 5.778 1.00 0.00 H new ATOM 0 HH TYR B 37 0.302 10.506 7.592 1.00 0.00 H new ATOM 559 N LEU B 38 4.907 10.854 1.264 1.00 0.00 N ATOM 560 CA LEU B 38 6.223 10.311 1.663 1.00 0.00 C ATOM 561 C LEU B 38 7.209 11.475 1.752 1.00 0.00 C ATOM 562 O LEU B 38 7.977 11.599 2.686 1.00 0.00 O ATOM 563 CB LEU B 38 6.664 9.329 0.569 1.00 0.00 C ATOM 564 CG LEU B 38 7.978 8.612 0.962 1.00 0.00 C ATOM 565 CD1 LEU B 38 7.953 7.166 0.451 1.00 0.00 C ATOM 566 CD2 LEU B 38 9.196 9.330 0.344 1.00 0.00 C ATOM 0 H LEU B 38 4.647 10.668 0.296 1.00 0.00 H new ATOM 0 HA LEU B 38 6.179 9.802 2.626 1.00 0.00 H new ATOM 0 HB2 LEU B 38 5.880 8.591 0.400 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.805 9.865 -0.370 1.00 0.00 H new ATOM 0 HG LEU B 38 8.062 8.628 2.049 1.00 0.00 H new ATOM 0 HD11 LEU B 38 8.880 6.665 0.730 1.00 0.00 H new ATOM 0 HD12 LEU B 38 7.108 6.638 0.894 1.00 0.00 H new ATOM 0 HD13 LEU B 38 7.853 7.165 -0.634 1.00 0.00 H new ATOM 0 HD21 LEU B 38 10.110 8.810 0.632 1.00 0.00 H new ATOM 0 HD22 LEU B 38 9.106 9.330 -0.742 1.00 0.00 H new ATOM 0 HD23 LEU B 38 9.234 10.358 0.705 1.00 0.00 H new ATOM 578 N VAL B 39 7.180 12.324 0.765 1.00 0.00 N ATOM 579 CA VAL B 39 8.092 13.502 0.726 1.00 0.00 C ATOM 580 C VAL B 39 7.571 14.597 1.667 1.00 0.00 C ATOM 581 O VAL B 39 8.238 15.016 2.592 1.00 0.00 O ATOM 582 CB VAL B 39 8.108 14.034 -0.721 1.00 0.00 C ATOM 583 CG1 VAL B 39 8.691 15.441 -0.782 1.00 0.00 C ATOM 584 CG2 VAL B 39 8.934 13.099 -1.605 1.00 0.00 C ATOM 0 H VAL B 39 6.550 12.250 -0.034 1.00 0.00 H new ATOM 0 HA VAL B 39 9.094 13.217 1.045 1.00 0.00 H new ATOM 0 HB VAL B 39 7.080 14.072 -1.082 1.00 0.00 H new ATOM 0 HG11 VAL B 39 8.690 15.791 -1.814 1.00 0.00 H new ATOM 0 HG12 VAL B 39 8.087 16.112 -0.171 1.00 0.00 H new ATOM 0 HG13 VAL B 39 9.713 15.428 -0.404 1.00 0.00 H new ATOM 0 HG21 VAL B 39 8.943 13.478 -2.627 1.00 0.00 H new ATOM 0 HG22 VAL B 39 9.955 13.049 -1.227 1.00 0.00 H new ATOM 0 HG23 VAL B 39 8.493 12.102 -1.592 1.00 0.00 H new ATOM 594 N CYS B 40 6.396 15.081 1.398 1.00 0.00 N ATOM 595 CA CYS B 40 5.806 16.179 2.213 1.00 0.00 C ATOM 596 C CYS B 40 5.457 15.714 3.628 1.00 0.00 C ATOM 597 O CYS B 40 5.770 16.371 4.599 1.00 0.00 O ATOM 598 CB CYS B 40 4.531 16.603 1.511 1.00 0.00 C ATOM 599 SG CYS B 40 4.908 16.871 -0.234 1.00 0.00 S ATOM 0 H CYS B 40 5.805 14.757 0.632 1.00 0.00 H new ATOM 0 HA CYS B 40 6.525 16.993 2.304 1.00 0.00 H new ATOM 0 HB2 CYS B 40 3.764 15.836 1.620 1.00 0.00 H new ATOM 0 HB3 CYS B 40 4.136 17.515 1.959 1.00 0.00 H new ATOM 604 N GLY B 41 4.810 14.594 3.756 1.00 0.00 N ATOM 605 CA GLY B 41 4.439 14.103 5.113 1.00 0.00 C ATOM 606 C GLY B 41 3.449 15.062 5.782 1.00 0.00 C ATOM 607 O GLY B 41 2.348 15.265 5.308 1.00 0.00 O ATOM 0 H GLY B 41 4.521 13.996 2.982 1.00 0.00 H new ATOM 0 HA2 GLY B 41 3.997 13.110 5.038 1.00 0.00 H new ATOM 0 HA3 GLY B 41 5.334 14.008 5.728 1.00 0.00 H new ATOM 611 N GLU B 42 3.824 15.629 6.896 1.00 0.00 N ATOM 612 CA GLU B 42 2.903 16.552 7.625 1.00 0.00 C ATOM 613 C GLU B 42 2.589 17.790 6.786 1.00 0.00 C ATOM 614 O GLU B 42 1.461 18.240 6.734 1.00 0.00 O ATOM 615 CB GLU B 42 3.570 16.990 8.934 1.00 0.00 C ATOM 616 CG GLU B 42 2.701 18.035 9.649 1.00 0.00 C ATOM 617 CD GLU B 42 1.304 17.464 9.903 1.00 0.00 C ATOM 618 OE1 GLU B 42 1.218 16.409 10.509 1.00 0.00 O ATOM 619 OE2 GLU B 42 0.345 18.092 9.486 1.00 0.00 O ATOM 0 H GLU B 42 4.734 15.493 7.336 1.00 0.00 H new ATOM 0 HA GLU B 42 1.970 16.025 7.827 1.00 0.00 H new ATOM 0 HB2 GLU B 42 3.719 16.126 9.582 1.00 0.00 H new ATOM 0 HB3 GLU B 42 4.556 17.407 8.727 1.00 0.00 H new ATOM 0 HG2 GLU B 42 3.164 18.321 10.594 1.00 0.00 H new ATOM 0 HG3 GLU B 42 2.630 18.938 9.043 1.00 0.00 H new ATOM 626 N ARG B 43 3.570 18.370 6.163 1.00 0.00 N ATOM 627 CA ARG B 43 3.310 19.603 5.373 1.00 0.00 C ATOM 628 C ARG B 43 2.086 19.413 4.475 1.00 0.00 C ATOM 629 O ARG B 43 1.535 20.367 3.967 1.00 0.00 O ATOM 630 CB ARG B 43 4.523 19.942 4.502 1.00 0.00 C ATOM 631 CG ARG B 43 5.812 19.637 5.251 1.00 0.00 C ATOM 632 CD ARG B 43 6.997 20.115 4.414 1.00 0.00 C ATOM 633 NE ARG B 43 7.837 18.927 4.098 1.00 0.00 N ATOM 634 CZ ARG B 43 8.426 18.240 5.036 1.00 0.00 C ATOM 635 NH1 ARG B 43 8.358 18.639 6.277 1.00 0.00 N ATOM 636 NH2 ARG B 43 9.085 17.155 4.734 1.00 0.00 N ATOM 0 H ARG B 43 4.538 18.047 6.165 1.00 0.00 H new ATOM 0 HA ARG B 43 3.124 20.420 6.070 1.00 0.00 H new ATOM 0 HB2 ARG B 43 4.487 19.367 3.577 1.00 0.00 H new ATOM 0 HB3 ARG B 43 4.497 20.996 4.224 1.00 0.00 H new ATOM 0 HG2 ARG B 43 5.811 20.134 6.221 1.00 0.00 H new ATOM 0 HG3 ARG B 43 5.893 18.567 5.442 1.00 0.00 H new ATOM 0 HD2 ARG B 43 6.650 20.593 3.498 1.00 0.00 H new ATOM 0 HD3 ARG B 43 7.577 20.858 4.961 1.00 0.00 H new ATOM 0 HE ARG B 43 7.954 18.644 3.125 1.00 0.00 H new ATOM 0 HH11 ARG B 43 7.844 19.488 6.512 1.00 0.00 H new ATOM 0 HH12 ARG B 43 8.819 18.102 7.011 1.00 0.00 H new ATOM 0 HH21 ARG B 43 9.139 16.845 3.764 1.00 0.00 H new ATOM 0 HH22 ARG B 43 9.546 16.617 5.468 1.00 0.00 H new ATOM 650 N GLY B 44 1.666 18.199 4.248 1.00 0.00 N ATOM 651 CA GLY B 44 0.494 18.000 3.350 1.00 0.00 C ATOM 652 C GLY B 44 0.955 18.288 1.925 1.00 0.00 C ATOM 653 O GLY B 44 2.115 18.547 1.695 1.00 0.00 O ATOM 0 H GLY B 44 2.075 17.350 4.638 1.00 0.00 H new ATOM 0 HA2 GLY B 44 0.116 16.981 3.432 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -0.322 18.666 3.631 1.00 0.00 H new ATOM 657 N PHE B 45 0.088 18.248 0.955 1.00 0.00 N ATOM 658 CA PHE B 45 0.569 18.521 -0.427 1.00 0.00 C ATOM 659 C PHE B 45 -0.616 18.725 -1.394 1.00 0.00 C ATOM 660 O PHE B 45 -1.751 18.456 -1.039 1.00 0.00 O ATOM 661 CB PHE B 45 1.395 17.325 -0.878 1.00 0.00 C ATOM 662 CG PHE B 45 0.640 16.053 -0.602 1.00 0.00 C ATOM 663 CD1 PHE B 45 -0.269 15.565 -1.536 1.00 0.00 C ATOM 664 CD2 PHE B 45 0.862 15.358 0.586 1.00 0.00 C ATOM 665 CE1 PHE B 45 -0.959 14.373 -1.283 1.00 0.00 C ATOM 666 CE2 PHE B 45 0.176 14.170 0.844 1.00 0.00 C ATOM 667 CZ PHE B 45 -0.732 13.675 -0.091 1.00 0.00 C ATOM 0 H PHE B 45 -0.907 18.044 1.052 1.00 0.00 H new ATOM 0 HA PHE B 45 1.166 19.433 -0.433 1.00 0.00 H new ATOM 0 HB2 PHE B 45 1.616 17.404 -1.942 1.00 0.00 H new ATOM 0 HB3 PHE B 45 2.351 17.313 -0.354 1.00 0.00 H new ATOM 0 HD1 PHE B 45 -0.442 16.105 -2.455 1.00 0.00 H new ATOM 0 HD2 PHE B 45 1.567 15.740 1.309 1.00 0.00 H new ATOM 0 HE1 PHE B 45 -1.665 13.993 -2.006 1.00 0.00 H new ATOM 0 HE2 PHE B 45 0.348 13.635 1.766 1.00 0.00 H new ATOM 0 HZ PHE B 45 -1.260 12.753 0.104 1.00 0.00 H new