USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 250 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= 0.597 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.576 X(o=1.2,f=1.1) USER MOD Single : A 5 GLN : amide:sc= 0.43 X(o=0.43,f=-0.032) USER MOD Single : A 8 THR OG1 : rot -67:sc= 1.27 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= 1.04 K(o=1,f=0) USER MOD Single : A 19 TYR OH : rot -100:sc= 0 USER MOD Single : B 105 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.042) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 14.745 21.888 8.575 1.00 0.00 N ATOM 11 CA ILE A 2 15.224 20.724 7.799 1.00 0.00 C ATOM 12 C ILE A 2 16.225 21.131 6.705 1.00 0.00 C ATOM 13 O ILE A 2 17.348 20.627 6.683 1.00 0.00 O ATOM 14 CB ILE A 2 14.014 19.951 7.208 1.00 0.00 C ATOM 15 CG1 ILE A 2 13.026 19.439 8.283 1.00 0.00 C ATOM 16 CG2 ILE A 2 14.474 18.778 6.330 1.00 0.00 C ATOM 17 CD1 ILE A 2 13.604 18.465 9.322 1.00 0.00 C ATOM 0 HA ILE A 2 15.764 20.062 8.476 1.00 0.00 H new ATOM 0 HB ILE A 2 13.479 20.677 6.596 1.00 0.00 H new ATOM 0 HG12 ILE A 2 12.616 20.300 8.811 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.194 18.949 7.778 1.00 0.00 H new ATOM 0 HG21 ILE A 2 13.603 18.258 5.932 1.00 0.00 H new ATOM 0 HG22 ILE A 2 15.079 19.156 5.506 1.00 0.00 H new ATOM 0 HG23 ILE A 2 15.067 18.086 6.928 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.822 18.174 10.023 1.00 0.00 H new ATOM 0 HD12 ILE A 2 13.986 17.578 8.816 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.415 18.951 9.865 1.00 0.00 H new ATOM 29 N VAL A 3 15.841 22.061 5.822 1.00 0.00 N ATOM 30 CA VAL A 3 16.714 22.553 4.741 1.00 0.00 C ATOM 31 C VAL A 3 17.880 23.367 5.297 1.00 0.00 C ATOM 32 O VAL A 3 19.031 23.160 4.917 1.00 0.00 O ATOM 33 CB VAL A 3 15.915 23.350 3.686 1.00 0.00 C ATOM 34 CG1 VAL A 3 16.808 23.890 2.560 1.00 0.00 C ATOM 35 CG2 VAL A 3 14.838 22.468 3.037 1.00 0.00 C ATOM 0 H VAL A 3 14.918 22.495 5.834 1.00 0.00 H new ATOM 0 HA VAL A 3 17.135 21.683 4.237 1.00 0.00 H new ATOM 0 HB VAL A 3 15.465 24.186 4.222 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.198 24.442 1.845 1.00 0.00 H new ATOM 0 HG12 VAL A 3 17.563 24.553 2.981 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.297 23.058 2.053 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.288 23.050 2.298 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.311 21.616 2.549 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.150 22.111 3.803 1.00 0.00 H new ATOM 45 N GLU A 4 17.592 24.245 6.259 1.00 0.00 N ATOM 46 CA GLU A 4 18.563 25.122 6.925 1.00 0.00 C ATOM 47 C GLU A 4 19.774 24.356 7.489 1.00 0.00 C ATOM 48 O GLU A 4 20.912 24.811 7.333 1.00 0.00 O ATOM 49 CB GLU A 4 17.806 25.869 8.036 1.00 0.00 C ATOM 50 CG GLU A 4 18.643 26.842 8.874 1.00 0.00 C ATOM 51 CD GLU A 4 17.796 27.450 10.011 1.00 0.00 C ATOM 52 OE1 GLU A 4 17.240 26.674 10.831 1.00 0.00 O ATOM 53 OE2 GLU A 4 17.677 28.697 10.092 1.00 0.00 O ATOM 0 H GLU A 4 16.643 24.371 6.610 1.00 0.00 H new ATOM 0 HA GLU A 4 18.983 25.818 6.199 1.00 0.00 H new ATOM 0 HB2 GLU A 4 16.985 26.424 7.581 1.00 0.00 H new ATOM 0 HB3 GLU A 4 17.361 25.133 8.705 1.00 0.00 H new ATOM 0 HG2 GLU A 4 19.504 26.321 9.294 1.00 0.00 H new ATOM 0 HG3 GLU A 4 19.031 27.637 8.237 1.00 0.00 H new ATOM 60 N GLN A 5 19.559 23.184 8.097 1.00 0.00 N ATOM 61 CA GLN A 5 20.595 22.440 8.817 1.00 0.00 C ATOM 62 C GLN A 5 21.730 21.905 7.924 1.00 0.00 C ATOM 63 O GLN A 5 22.864 21.817 8.397 1.00 0.00 O ATOM 64 CB GLN A 5 19.915 21.317 9.613 1.00 0.00 C ATOM 65 CG GLN A 5 20.835 20.538 10.573 1.00 0.00 C ATOM 66 CD GLN A 5 21.516 21.413 11.622 1.00 0.00 C ATOM 67 OE1 GLN A 5 21.028 21.603 12.729 1.00 0.00 O ATOM 68 NE2 GLN A 5 22.664 21.987 11.321 1.00 0.00 N ATOM 0 H GLN A 5 18.650 22.721 8.102 1.00 0.00 H new ATOM 0 HA GLN A 5 21.098 23.135 9.490 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.097 21.748 10.190 1.00 0.00 H new ATOM 0 HB3 GLN A 5 19.472 20.612 8.909 1.00 0.00 H new ATOM 0 HG2 GLN A 5 20.250 19.770 11.079 1.00 0.00 H new ATOM 0 HG3 GLN A 5 21.600 20.024 9.991 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.083 21.838 10.403 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.133 22.580 12.006 1.00 0.00 H new ATOM 77 N CYS A 6 21.452 21.598 6.650 1.00 0.00 N ATOM 78 CA CYS A 6 22.482 21.256 5.654 1.00 0.00 C ATOM 79 C CYS A 6 22.801 22.405 4.667 1.00 0.00 C ATOM 80 O CYS A 6 23.831 22.366 3.991 1.00 0.00 O ATOM 81 CB CYS A 6 22.114 19.962 4.912 1.00 0.00 C ATOM 82 SG CYS A 6 23.569 19.085 4.272 1.00 0.00 S ATOM 0 H CYS A 6 20.503 21.579 6.277 1.00 0.00 H new ATOM 0 HA CYS A 6 23.403 21.090 6.213 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.566 19.304 5.587 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.445 20.200 4.085 1.00 0.00 H new ATOM 87 N CYS A 7 21.953 23.436 4.580 1.00 0.00 N ATOM 88 CA CYS A 7 22.139 24.555 3.650 1.00 0.00 C ATOM 89 C CYS A 7 23.004 25.690 4.239 1.00 0.00 C ATOM 90 O CYS A 7 23.767 26.330 3.510 1.00 0.00 O ATOM 91 CB CYS A 7 20.754 25.028 3.193 1.00 0.00 C ATOM 92 SG CYS A 7 20.752 26.335 1.933 1.00 0.00 S ATOM 0 H CYS A 7 21.115 23.518 5.155 1.00 0.00 H new ATOM 0 HA CYS A 7 22.706 24.216 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.207 24.170 2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.206 25.386 4.064 1.00 0.00 H new ATOM 97 N THR A 8 22.941 25.930 5.557 1.00 0.00 N ATOM 98 CA THR A 8 23.723 26.978 6.256 1.00 0.00 C ATOM 99 C THR A 8 25.053 26.480 6.839 1.00 0.00 C ATOM 100 O THR A 8 25.953 27.282 7.098 1.00 0.00 O ATOM 101 CB THR A 8 22.907 27.661 7.366 1.00 0.00 C ATOM 102 OG1 THR A 8 22.551 26.752 8.384 1.00 0.00 O ATOM 103 CG2 THR A 8 21.634 28.324 6.832 1.00 0.00 C ATOM 0 H THR A 8 22.338 25.397 6.183 1.00 0.00 H new ATOM 0 HA THR A 8 23.960 27.703 5.477 1.00 0.00 H new ATOM 0 HB THR A 8 23.558 28.433 7.777 1.00 0.00 H new ATOM 0 HG1 THR A 8 21.915 26.096 8.029 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.094 28.792 7.656 1.00 0.00 H new ATOM 0 HG22 THR A 8 21.900 29.082 6.096 1.00 0.00 H new ATOM 0 HG23 THR A 8 21.000 27.571 6.364 1.00 0.00 H new ATOM 111 N SER A 9 25.195 25.167 7.033 1.00 0.00 N ATOM 112 CA SER A 9 26.409 24.488 7.508 1.00 0.00 C ATOM 113 C SER A 9 26.468 23.051 6.962 1.00 0.00 C ATOM 114 O SER A 9 25.485 22.561 6.404 1.00 0.00 O ATOM 115 CB SER A 9 26.427 24.482 9.042 1.00 0.00 C ATOM 116 OG SER A 9 27.712 24.107 9.510 1.00 0.00 O ATOM 0 H SER A 9 24.431 24.514 6.855 1.00 0.00 H new ATOM 0 HA SER A 9 27.285 25.025 7.145 1.00 0.00 H new ATOM 0 HB2 SER A 9 26.167 25.470 9.421 1.00 0.00 H new ATOM 0 HB3 SER A 9 25.676 23.788 9.420 1.00 0.00 H new ATOM 0 HG SER A 9 27.716 24.107 10.490 1.00 0.00 H new ATOM 122 N ILE A 10 27.602 22.359 7.105 1.00 0.00 N ATOM 123 CA ILE A 10 27.769 20.978 6.626 1.00 0.00 C ATOM 124 C ILE A 10 26.853 19.973 7.363 1.00 0.00 C ATOM 125 O ILE A 10 26.477 20.177 8.519 1.00 0.00 O ATOM 126 CB ILE A 10 29.262 20.553 6.617 1.00 0.00 C ATOM 127 CG1 ILE A 10 30.074 20.744 7.920 1.00 0.00 C ATOM 128 CG2 ILE A 10 30.009 21.324 5.516 1.00 0.00 C ATOM 129 CD1 ILE A 10 29.546 20.032 9.168 1.00 0.00 C ATOM 0 H ILE A 10 28.434 22.739 7.557 1.00 0.00 H new ATOM 0 HA ILE A 10 27.435 20.958 5.588 1.00 0.00 H new ATOM 0 HB ILE A 10 29.203 19.476 6.459 1.00 0.00 H new ATOM 0 HG12 ILE A 10 31.093 20.403 7.739 1.00 0.00 H new ATOM 0 HG13 ILE A 10 30.128 21.811 8.134 1.00 0.00 H new ATOM 0 HG21 ILE A 10 31.057 21.025 5.510 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.562 21.100 4.547 1.00 0.00 H new ATOM 0 HG23 ILE A 10 29.938 22.394 5.709 1.00 0.00 H new ATOM 0 HD11 ILE A 10 30.201 20.244 10.013 1.00 0.00 H new ATOM 0 HD12 ILE A 10 28.540 20.387 9.391 1.00 0.00 H new ATOM 0 HD13 ILE A 10 29.520 18.957 8.990 1.00 0.00 H new ATOM 141 N CYS A 11 26.501 18.868 6.697 1.00 0.00 N ATOM 142 CA CYS A 11 25.762 17.750 7.290 1.00 0.00 C ATOM 143 C CYS A 11 26.312 16.370 6.872 1.00 0.00 C ATOM 144 O CYS A 11 27.191 16.256 6.015 1.00 0.00 O ATOM 145 CB CYS A 11 24.254 17.900 7.016 1.00 0.00 C ATOM 146 SG CYS A 11 23.648 17.382 5.384 1.00 0.00 S ATOM 0 H CYS A 11 26.726 18.724 5.713 1.00 0.00 H new ATOM 0 HA CYS A 11 25.912 17.793 8.369 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.715 17.329 7.772 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.988 18.948 7.158 1.00 0.00 H new ATOM 151 N SER A 12 25.803 15.321 7.526 1.00 0.00 N ATOM 152 CA SER A 12 26.245 13.923 7.420 1.00 0.00 C ATOM 153 C SER A 12 25.160 12.990 6.873 1.00 0.00 C ATOM 154 O SER A 12 23.979 13.347 6.827 1.00 0.00 O ATOM 155 CB SER A 12 26.713 13.441 8.799 1.00 0.00 C ATOM 156 OG SER A 12 25.637 13.464 9.726 1.00 0.00 O ATOM 0 H SER A 12 25.028 15.429 8.181 1.00 0.00 H new ATOM 0 HA SER A 12 27.066 13.891 6.704 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.112 12.430 8.721 1.00 0.00 H new ATOM 0 HB3 SER A 12 27.523 14.076 9.157 1.00 0.00 H new ATOM 0 HG SER A 12 25.952 13.152 10.600 1.00 0.00 H new ATOM 162 N LEU A 13 25.533 11.753 6.515 1.00 0.00 N ATOM 163 CA LEU A 13 24.581 10.701 6.123 1.00 0.00 C ATOM 164 C LEU A 13 23.508 10.475 7.202 1.00 0.00 C ATOM 165 O LEU A 13 22.324 10.370 6.889 1.00 0.00 O ATOM 166 CB LEU A 13 25.330 9.380 5.847 1.00 0.00 C ATOM 167 CG LEU A 13 26.380 9.428 4.722 1.00 0.00 C ATOM 168 CD1 LEU A 13 27.040 8.058 4.566 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.776 9.835 3.378 1.00 0.00 C ATOM 0 H LEU A 13 26.507 11.452 6.489 1.00 0.00 H new ATOM 0 HA LEU A 13 24.080 11.033 5.214 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.824 9.065 6.766 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.596 8.613 5.601 1.00 0.00 H new ATOM 0 HG LEU A 13 27.115 10.181 5.007 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.782 8.100 3.768 1.00 0.00 H new ATOM 0 HD12 LEU A 13 27.528 7.781 5.500 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.282 7.315 4.318 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.558 9.854 2.619 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.009 9.116 3.091 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.330 10.826 3.465 1.00 0.00 H new ATOM 181 N TYR A 14 23.905 10.507 8.474 1.00 0.00 N ATOM 182 CA TYR A 14 22.999 10.331 9.617 1.00 0.00 C ATOM 183 C TYR A 14 21.990 11.484 9.767 1.00 0.00 C ATOM 184 O TYR A 14 20.916 11.289 10.337 1.00 0.00 O ATOM 185 CB TYR A 14 23.836 10.174 10.894 1.00 0.00 C ATOM 186 CG TYR A 14 24.919 9.113 10.800 1.00 0.00 C ATOM 187 CD1 TYR A 14 24.564 7.757 10.661 1.00 0.00 C ATOM 188 CD2 TYR A 14 26.279 9.484 10.822 1.00 0.00 C ATOM 189 CE1 TYR A 14 25.563 6.771 10.547 1.00 0.00 C ATOM 190 CE2 TYR A 14 27.281 8.500 10.703 1.00 0.00 C ATOM 191 CZ TYR A 14 26.927 7.140 10.566 1.00 0.00 C ATOM 192 OH TYR A 14 27.884 6.181 10.455 1.00 0.00 O ATOM 0 H TYR A 14 24.876 10.658 8.747 1.00 0.00 H new ATOM 0 HA TYR A 14 22.406 9.434 9.440 1.00 0.00 H new ATOM 0 HB2 TYR A 14 24.300 11.131 11.131 1.00 0.00 H new ATOM 0 HB3 TYR A 14 23.172 9.928 11.723 1.00 0.00 H new ATOM 0 HD1 TYR A 14 23.522 7.473 10.642 1.00 0.00 H new ATOM 0 HD2 TYR A 14 26.553 10.523 10.930 1.00 0.00 H new ATOM 0 HE1 TYR A 14 25.286 5.732 10.445 1.00 0.00 H new ATOM 0 HE2 TYR A 14 28.322 8.787 10.717 1.00 0.00 H new ATOM 0 HH TYR A 14 28.770 6.598 10.484 1.00 0.00 H new ATOM 202 N GLN A 15 22.298 12.666 9.228 1.00 0.00 N ATOM 203 CA GLN A 15 21.385 13.814 9.212 1.00 0.00 C ATOM 204 C GLN A 15 20.434 13.753 8.007 1.00 0.00 C ATOM 205 O GLN A 15 19.239 14.009 8.158 1.00 0.00 O ATOM 206 CB GLN A 15 22.186 15.120 9.277 1.00 0.00 C ATOM 207 CG GLN A 15 22.793 15.334 10.675 1.00 0.00 C ATOM 208 CD GLN A 15 23.764 16.507 10.711 1.00 0.00 C ATOM 209 OE1 GLN A 15 23.405 17.653 10.942 1.00 0.00 O ATOM 210 NE2 GLN A 15 25.036 16.264 10.473 1.00 0.00 N ATOM 0 H GLN A 15 23.197 12.856 8.786 1.00 0.00 H new ATOM 0 HA GLN A 15 20.749 13.778 10.096 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.981 15.099 8.532 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.538 15.960 9.027 1.00 0.00 H new ATOM 0 HG2 GLN A 15 21.992 15.506 11.394 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.311 14.427 10.986 1.00 0.00 H new ATOM 0 HE21 GLN A 15 25.346 15.312 10.279 1.00 0.00 H new ATOM 0 HE22 GLN A 15 25.712 17.028 10.482 1.00 0.00 H new ATOM 219 N LEU A 16 20.910 13.283 6.849 1.00 0.00 N ATOM 220 CA LEU A 16 20.053 12.965 5.695 1.00 0.00 C ATOM 221 C LEU A 16 19.043 11.841 6.041 1.00 0.00 C ATOM 222 O LEU A 16 17.889 11.899 5.619 1.00 0.00 O ATOM 223 CB LEU A 16 20.947 12.609 4.491 1.00 0.00 C ATOM 224 CG LEU A 16 21.840 13.761 3.975 1.00 0.00 C ATOM 225 CD1 LEU A 16 22.880 13.205 3.003 1.00 0.00 C ATOM 226 CD2 LEU A 16 21.046 14.817 3.212 1.00 0.00 C ATOM 0 H LEU A 16 21.902 13.111 6.682 1.00 0.00 H new ATOM 0 HA LEU A 16 19.453 13.835 5.429 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.586 11.771 4.768 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.311 12.269 3.674 1.00 0.00 H new ATOM 0 HG LEU A 16 22.297 14.217 4.853 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.509 14.017 2.639 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.499 12.468 3.515 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.375 12.733 2.161 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.720 15.603 2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.561 14.356 2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.289 15.247 3.868 1.00 0.00 H new ATOM 238 N GLU A 17 19.426 10.882 6.895 1.00 0.00 N ATOM 239 CA GLU A 17 18.537 9.873 7.503 1.00 0.00 C ATOM 240 C GLU A 17 17.572 10.423 8.585 1.00 0.00 C ATOM 241 O GLU A 17 16.726 9.680 9.088 1.00 0.00 O ATOM 242 CB GLU A 17 19.367 8.713 8.092 1.00 0.00 C ATOM 243 CG GLU A 17 19.992 7.810 7.030 1.00 0.00 C ATOM 244 CD GLU A 17 20.617 6.554 7.672 1.00 0.00 C ATOM 245 OE1 GLU A 17 21.753 6.629 8.197 1.00 0.00 O ATOM 246 OE2 GLU A 17 19.975 5.477 7.654 1.00 0.00 O ATOM 0 H GLU A 17 20.396 10.781 7.194 1.00 0.00 H new ATOM 0 HA GLU A 17 17.904 9.523 6.687 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.158 9.125 8.719 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.728 8.112 8.739 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.232 7.514 6.307 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.756 8.362 6.482 1.00 0.00 H new ATOM 253 N ASN A 18 17.666 11.708 8.951 1.00 0.00 N ATOM 254 CA ASN A 18 16.739 12.392 9.869 1.00 0.00 C ATOM 255 C ASN A 18 15.852 13.447 9.175 1.00 0.00 C ATOM 256 O ASN A 18 14.750 13.718 9.653 1.00 0.00 O ATOM 257 CB ASN A 18 17.526 12.983 11.051 1.00 0.00 C ATOM 258 CG ASN A 18 17.699 11.977 12.180 1.00 0.00 C ATOM 259 OD1 ASN A 18 16.886 11.886 13.089 1.00 0.00 O ATOM 260 ND2 ASN A 18 18.749 11.183 12.171 1.00 0.00 N ATOM 0 H ASN A 18 18.408 12.319 8.609 1.00 0.00 H new ATOM 0 HA ASN A 18 16.039 11.646 10.245 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.506 13.313 10.706 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.007 13.865 11.427 1.00 0.00 H new ATOM 0 HD21 ASN A 18 18.878 10.500 12.918 1.00 0.00 H new ATOM 0 HD22 ASN A 18 19.433 11.251 11.417 1.00 0.00 H new ATOM 267 N TYR A 19 16.281 14.011 8.040 1.00 0.00 N ATOM 268 CA TYR A 19 15.460 14.911 7.217 1.00 0.00 C ATOM 269 C TYR A 19 14.331 14.201 6.458 1.00 0.00 C ATOM 270 O TYR A 19 13.353 14.841 6.068 1.00 0.00 O ATOM 271 CB TYR A 19 16.357 15.617 6.197 1.00 0.00 C ATOM 272 CG TYR A 19 17.541 16.397 6.731 1.00 0.00 C ATOM 273 CD1 TYR A 19 17.537 17.003 8.007 1.00 0.00 C ATOM 274 CD2 TYR A 19 18.677 16.497 5.914 1.00 0.00 C ATOM 275 CE1 TYR A 19 18.683 17.687 8.461 1.00 0.00 C ATOM 276 CE2 TYR A 19 19.833 17.149 6.373 1.00 0.00 C ATOM 277 CZ TYR A 19 19.837 17.754 7.649 1.00 0.00 C ATOM 278 OH TYR A 19 20.948 18.390 8.095 1.00 0.00 O ATOM 0 H TYR A 19 17.216 13.855 7.662 1.00 0.00 H new ATOM 0 HA TYR A 19 14.992 15.614 7.906 1.00 0.00 H new ATOM 0 HB2 TYR A 19 16.734 14.866 5.503 1.00 0.00 H new ATOM 0 HB3 TYR A 19 15.736 16.301 5.619 1.00 0.00 H new ATOM 0 HD1 TYR A 19 16.659 16.942 8.633 1.00 0.00 H new ATOM 0 HD2 TYR A 19 18.662 16.069 4.923 1.00 0.00 H new ATOM 0 HE1 TYR A 19 18.679 18.161 9.432 1.00 0.00 H new ATOM 0 HE2 TYR A 19 20.716 17.188 5.752 1.00 0.00 H new ATOM 0 HH TYR A 19 20.992 19.287 7.702 1.00 0.00 H new ATOM 288 N CYS A 20 14.459 12.893 6.222 1.00 0.00 N ATOM 289 CA CYS A 20 13.427 12.088 5.575 1.00 0.00 C ATOM 290 C CYS A 20 12.216 11.796 6.483 1.00 0.00 C ATOM 291 O CYS A 20 12.307 11.803 7.712 1.00 0.00 O ATOM 292 CB CYS A 20 14.032 10.787 5.050 1.00 0.00 C ATOM 293 SG CYS A 20 14.931 9.822 6.291 1.00 0.00 S ATOM 0 H CYS A 20 15.291 12.361 6.478 1.00 0.00 H new ATOM 0 HA CYS A 20 13.044 12.679 4.743 1.00 0.00 H new ATOM 0 HB2 CYS A 20 13.234 10.170 4.637 1.00 0.00 H new ATOM 0 HB3 CYS A 20 14.710 11.022 4.229 1.00 0.00 H new ATOM 390 N HIS B 105 27.821 20.492 2.635 1.00 0.00 N ATOM 391 CA HIS B 105 26.623 21.339 2.631 1.00 0.00 C ATOM 392 C HIS B 105 25.795 21.115 1.354 1.00 0.00 C ATOM 393 O HIS B 105 26.350 20.950 0.265 1.00 0.00 O ATOM 394 CB HIS B 105 27.014 22.815 2.853 1.00 0.00 C ATOM 395 CG HIS B 105 28.069 23.341 1.908 1.00 0.00 C ATOM 396 ND1 HIS B 105 29.396 23.554 2.212 1.00 0.00 N ATOM 397 CD2 HIS B 105 27.891 23.715 0.604 1.00 0.00 C ATOM 398 CE1 HIS B 105 30.007 24.042 1.117 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.126 24.151 0.104 1.00 0.00 N ATOM 0 HA HIS B 105 25.977 21.055 3.462 1.00 0.00 H new ATOM 0 HB2 HIS B 105 26.120 23.431 2.756 1.00 0.00 H new ATOM 0 HB3 HIS B 105 27.372 22.931 3.876 1.00 0.00 H new ATOM 0 HD2 HIS B 105 26.961 23.680 0.056 1.00 0.00 H new ATOM 0 HE1 HIS B 105 31.052 24.308 1.059 1.00 0.00 H new ATOM 0 HE2 HIS B 105 29.319 24.485 -0.840 1.00 0.00 H new ATOM 407 N LEU B 106 24.466 21.098 1.493 1.00 0.00 N ATOM 408 CA LEU B 106 23.485 20.820 0.436 1.00 0.00 C ATOM 409 C LEU B 106 22.209 21.642 0.673 1.00 0.00 C ATOM 410 O LEU B 106 21.777 21.803 1.815 1.00 0.00 O ATOM 411 CB LEU B 106 23.117 19.324 0.436 1.00 0.00 C ATOM 412 CG LEU B 106 24.245 18.334 0.105 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.766 16.915 0.406 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.658 18.396 -1.365 1.00 0.00 C ATOM 0 H LEU B 106 24.021 21.287 2.391 1.00 0.00 H new ATOM 0 HA LEU B 106 23.926 21.091 -0.523 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.721 19.071 1.420 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.310 19.172 -0.281 1.00 0.00 H new ATOM 0 HG LEU B 106 25.107 18.605 0.715 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.561 16.206 0.174 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.505 16.835 1.461 1.00 0.00 H new ATOM 0 HD13 LEU B 106 22.890 16.690 -0.202 1.00 0.00 H new ATOM 0 HD21 LEU B 106 25.458 17.678 -1.549 1.00 0.00 H new ATOM 0 HD22 LEU B 106 23.801 18.154 -1.994 1.00 0.00 H new ATOM 0 HD23 LEU B 106 25.010 19.400 -1.602 1.00 0.00 H new ATOM 426 N CYS B 107 21.575 22.123 -0.398 1.00 0.00 N ATOM 427 CA CYS B 107 20.364 22.947 -0.317 1.00 0.00 C ATOM 428 C CYS B 107 19.348 22.592 -1.420 1.00 0.00 C ATOM 429 O CYS B 107 19.718 22.052 -2.464 1.00 0.00 O ATOM 430 CB CYS B 107 20.779 24.420 -0.385 1.00 0.00 C ATOM 431 SG CYS B 107 19.629 25.565 0.418 1.00 0.00 S ATOM 0 H CYS B 107 21.888 21.951 -1.353 1.00 0.00 H new ATOM 0 HA CYS B 107 19.857 22.751 0.628 1.00 0.00 H new ATOM 0 HB2 CYS B 107 21.761 24.529 0.076 1.00 0.00 H new ATOM 0 HB3 CYS B 107 20.885 24.706 -1.431 1.00 0.00 H new ATOM 436 N GLY B 108 18.067 22.900 -1.190 1.00 0.00 N ATOM 437 CA GLY B 108 16.996 22.768 -2.189 1.00 0.00 C ATOM 438 C GLY B 108 16.876 21.366 -2.797 1.00 0.00 C ATOM 439 O GLY B 108 16.945 20.360 -2.086 1.00 0.00 O ATOM 0 H GLY B 108 17.738 23.254 -0.292 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.046 23.033 -1.725 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.171 23.486 -2.990 1.00 0.00 H new ATOM 443 N SER B 109 16.731 21.289 -4.122 1.00 0.00 N ATOM 444 CA SER B 109 16.618 20.030 -4.871 1.00 0.00 C ATOM 445 C SER B 109 17.790 19.071 -4.655 1.00 0.00 C ATOM 446 O SER B 109 17.576 17.859 -4.644 1.00 0.00 O ATOM 447 CB SER B 109 16.485 20.321 -6.372 1.00 0.00 C ATOM 448 OG SER B 109 17.517 21.195 -6.815 1.00 0.00 O ATOM 0 H SER B 109 16.688 22.115 -4.718 1.00 0.00 H new ATOM 0 HA SER B 109 15.726 19.535 -4.485 1.00 0.00 H new ATOM 0 HB2 SER B 109 16.529 19.387 -6.932 1.00 0.00 H new ATOM 0 HB3 SER B 109 15.512 20.769 -6.575 1.00 0.00 H new ATOM 0 HG SER B 109 17.413 21.365 -7.775 1.00 0.00 H new ATOM 454 N HIS B 110 19.009 19.571 -4.424 1.00 0.00 N ATOM 455 CA HIS B 110 20.179 18.721 -4.182 1.00 0.00 C ATOM 456 C HIS B 110 20.119 18.043 -2.802 1.00 0.00 C ATOM 457 O HIS B 110 20.490 16.875 -2.666 1.00 0.00 O ATOM 458 CB HIS B 110 21.468 19.543 -4.352 1.00 0.00 C ATOM 459 CG HIS B 110 22.709 18.731 -4.651 1.00 0.00 C ATOM 460 ND1 HIS B 110 24.002 19.202 -4.626 1.00 0.00 N ATOM 461 CD2 HIS B 110 22.775 17.420 -5.051 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.827 18.202 -4.981 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.123 17.092 -5.252 1.00 0.00 N ATOM 0 H HIS B 110 19.211 20.570 -4.400 1.00 0.00 H new ATOM 0 HA HIS B 110 20.178 17.920 -4.921 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.319 20.262 -5.158 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.638 20.117 -3.441 1.00 0.00 H new ATOM 0 HD2 HIS B 110 21.934 16.756 -5.187 1.00 0.00 H new ATOM 0 HE1 HIS B 110 25.903 18.281 -5.040 1.00 0.00 H new ATOM 0 HE2 HIS B 110 24.495 16.189 -5.546 1.00 0.00 H new ATOM 471 N LEU B 111 19.585 18.738 -1.788 1.00 0.00 N ATOM 472 CA LEU B 111 19.336 18.184 -0.455 1.00 0.00 C ATOM 473 C LEU B 111 18.175 17.173 -0.457 1.00 0.00 C ATOM 474 O LEU B 111 18.280 16.113 0.160 1.00 0.00 O ATOM 475 CB LEU B 111 19.082 19.352 0.513 1.00 0.00 C ATOM 476 CG LEU B 111 18.767 18.940 1.959 1.00 0.00 C ATOM 477 CD1 LEU B 111 19.890 18.122 2.589 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.563 20.191 2.792 1.00 0.00 C ATOM 0 H LEU B 111 19.310 19.716 -1.875 1.00 0.00 H new ATOM 0 HA LEU B 111 20.211 17.623 -0.126 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.960 19.997 0.518 1.00 0.00 H new ATOM 0 HB3 LEU B 111 18.252 19.946 0.131 1.00 0.00 H new ATOM 0 HG LEU B 111 17.870 18.321 1.936 1.00 0.00 H new ATOM 0 HD11 LEU B 111 19.618 17.856 3.610 1.00 0.00 H new ATOM 0 HD12 LEU B 111 20.049 17.214 2.008 1.00 0.00 H new ATOM 0 HD13 LEU B 111 20.807 18.711 2.600 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.339 19.910 3.821 1.00 0.00 H new ATOM 0 HD22 LEU B 111 19.470 20.795 2.770 1.00 0.00 H new ATOM 0 HD23 LEU B 111 17.733 20.768 2.384 1.00 0.00 H new ATOM 490 N VAL B 112 17.098 17.469 -1.196 1.00 0.00 N ATOM 491 CA VAL B 112 15.966 16.545 -1.405 1.00 0.00 C ATOM 492 C VAL B 112 16.443 15.262 -2.098 1.00 0.00 C ATOM 493 O VAL B 112 16.160 14.163 -1.626 1.00 0.00 O ATOM 494 CB VAL B 112 14.845 17.225 -2.215 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.696 16.270 -2.560 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.228 18.422 -1.484 1.00 0.00 C ATOM 0 H VAL B 112 16.983 18.364 -1.672 1.00 0.00 H new ATOM 0 HA VAL B 112 15.558 16.276 -0.431 1.00 0.00 H new ATOM 0 HB VAL B 112 15.343 17.556 -3.126 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.937 16.805 -3.130 1.00 0.00 H new ATOM 0 HG12 VAL B 112 14.079 15.440 -3.154 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.255 15.885 -1.641 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.445 18.861 -2.102 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.801 18.090 -0.538 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.999 19.168 -1.292 1.00 0.00 H new ATOM 506 N GLU B 113 17.232 15.374 -3.171 1.00 0.00 N ATOM 507 CA GLU B 113 17.811 14.223 -3.873 1.00 0.00 C ATOM 508 C GLU B 113 18.758 13.420 -2.963 1.00 0.00 C ATOM 509 O GLU B 113 18.691 12.192 -2.936 1.00 0.00 O ATOM 510 CB GLU B 113 18.520 14.705 -5.147 1.00 0.00 C ATOM 511 CG GLU B 113 19.057 13.541 -5.991 1.00 0.00 C ATOM 512 CD GLU B 113 19.589 14.045 -7.345 1.00 0.00 C ATOM 513 OE1 GLU B 113 20.740 14.541 -7.409 1.00 0.00 O ATOM 514 OE2 GLU B 113 18.855 13.948 -8.360 1.00 0.00 O ATOM 0 H GLU B 113 17.489 16.272 -3.580 1.00 0.00 H new ATOM 0 HA GLU B 113 17.007 13.543 -4.156 1.00 0.00 H new ATOM 0 HB2 GLU B 113 17.826 15.295 -5.746 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.345 15.364 -4.874 1.00 0.00 H new ATOM 0 HG2 GLU B 113 19.854 13.031 -5.450 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.265 12.810 -6.156 1.00 0.00 H new ATOM 521 N ALA B 114 19.583 14.094 -2.154 1.00 0.00 N ATOM 522 CA ALA B 114 20.484 13.428 -1.214 1.00 0.00 C ATOM 523 C ALA B 114 19.742 12.630 -0.124 1.00 0.00 C ATOM 524 O ALA B 114 20.147 11.507 0.165 1.00 0.00 O ATOM 525 CB ALA B 114 21.429 14.470 -0.617 1.00 0.00 C ATOM 0 H ALA B 114 19.643 15.112 -2.134 1.00 0.00 H new ATOM 0 HA ALA B 114 21.061 12.683 -1.762 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.107 13.986 0.086 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.007 14.937 -1.415 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.849 15.231 -0.096 1.00 0.00 H new ATOM 531 N LEU B 115 18.629 13.132 0.433 1.00 0.00 N ATOM 532 CA LEU B 115 17.831 12.346 1.387 1.00 0.00 C ATOM 533 C LEU B 115 17.030 11.231 0.702 1.00 0.00 C ATOM 534 O LEU B 115 16.893 10.152 1.276 1.00 0.00 O ATOM 535 CB LEU B 115 17.043 13.255 2.357 1.00 0.00 C ATOM 536 CG LEU B 115 15.891 14.105 1.791 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.592 13.320 1.570 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.565 15.224 2.775 1.00 0.00 C ATOM 0 H LEU B 115 18.265 14.066 0.243 1.00 0.00 H new ATOM 0 HA LEU B 115 18.512 11.796 2.037 1.00 0.00 H new ATOM 0 HB2 LEU B 115 16.633 12.623 3.145 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.755 13.932 2.829 1.00 0.00 H new ATOM 0 HG LEU B 115 16.238 14.472 0.825 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.828 13.986 1.170 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.772 12.509 0.864 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.251 12.906 2.519 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.750 15.830 2.380 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.267 14.793 3.731 1.00 0.00 H new ATOM 0 HD23 LEU B 115 16.446 15.850 2.919 1.00 0.00 H new ATOM 550 N TYR B 116 16.609 11.404 -0.558 1.00 0.00 N ATOM 551 CA TYR B 116 16.040 10.307 -1.357 1.00 0.00 C ATOM 552 C TYR B 116 17.068 9.206 -1.703 1.00 0.00 C ATOM 553 O TYR B 116 16.697 8.036 -1.820 1.00 0.00 O ATOM 554 CB TYR B 116 15.395 10.864 -2.636 1.00 0.00 C ATOM 555 CG TYR B 116 13.898 11.116 -2.540 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.007 10.027 -2.478 1.00 0.00 C ATOM 557 CD2 TYR B 116 13.390 12.429 -2.556 1.00 0.00 C ATOM 558 CE1 TYR B 116 11.615 10.251 -2.444 1.00 0.00 C ATOM 559 CE2 TYR B 116 12.002 12.660 -2.519 1.00 0.00 C ATOM 560 CZ TYR B 116 11.108 11.568 -2.467 1.00 0.00 C ATOM 561 OH TYR B 116 9.765 11.779 -2.419 1.00 0.00 O ATOM 0 H TYR B 116 16.652 12.297 -1.049 1.00 0.00 H new ATOM 0 HA TYR B 116 15.279 9.831 -0.739 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.890 11.799 -2.898 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.580 10.166 -3.453 1.00 0.00 H new ATOM 0 HD1 TYR B 116 13.391 9.018 -2.456 1.00 0.00 H new ATOM 0 HD2 TYR B 116 14.071 13.266 -2.597 1.00 0.00 H new ATOM 0 HE1 TYR B 116 10.935 9.413 -2.400 1.00 0.00 H new ATOM 0 HE2 TYR B 116 11.621 13.671 -2.530 1.00 0.00 H new ATOM 0 HH TYR B 116 9.584 12.742 -2.442 1.00 0.00 H new ATOM 571 N LEU B 117 18.358 9.542 -1.821 1.00 0.00 N ATOM 572 CA LEU B 117 19.442 8.580 -2.053 1.00 0.00 C ATOM 573 C LEU B 117 19.909 7.884 -0.761 1.00 0.00 C ATOM 574 O LEU B 117 20.159 6.678 -0.774 1.00 0.00 O ATOM 575 CB LEU B 117 20.619 9.295 -2.748 1.00 0.00 C ATOM 576 CG LEU B 117 20.373 9.651 -4.227 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.505 10.553 -4.722 1.00 0.00 C ATOM 578 CD2 LEU B 117 20.338 8.411 -5.122 1.00 0.00 C ATOM 0 H LEU B 117 18.683 10.507 -1.757 1.00 0.00 H new ATOM 0 HA LEU B 117 19.055 7.792 -2.699 1.00 0.00 H new ATOM 0 HB2 LEU B 117 20.845 10.210 -2.201 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.502 8.659 -2.683 1.00 0.00 H new ATOM 0 HG LEU B 117 19.405 10.150 -4.283 1.00 0.00 H new ATOM 0 HD11 LEU B 117 21.336 10.808 -5.768 1.00 0.00 H new ATOM 0 HD12 LEU B 117 21.531 11.465 -4.126 1.00 0.00 H new ATOM 0 HD13 LEU B 117 22.456 10.029 -4.625 1.00 0.00 H new ATOM 0 HD21 LEU B 117 20.162 8.712 -6.155 1.00 0.00 H new ATOM 0 HD22 LEU B 117 21.291 7.886 -5.054 1.00 0.00 H new ATOM 0 HD23 LEU B 117 19.536 7.749 -4.796 1.00 0.00 H new ATOM 590 N VAL B 118 20.015 8.620 0.351 1.00 0.00 N ATOM 591 CA VAL B 118 20.584 8.117 1.622 1.00 0.00 C ATOM 592 C VAL B 118 19.527 7.458 2.524 1.00 0.00 C ATOM 593 O VAL B 118 19.837 6.477 3.204 1.00 0.00 O ATOM 594 CB VAL B 118 21.371 9.244 2.333 1.00 0.00 C ATOM 595 CG1 VAL B 118 21.920 8.820 3.694 1.00 0.00 C ATOM 596 CG2 VAL B 118 22.580 9.657 1.481 1.00 0.00 C ATOM 0 H VAL B 118 19.708 9.591 0.402 1.00 0.00 H new ATOM 0 HA VAL B 118 21.288 7.318 1.388 1.00 0.00 H new ATOM 0 HB VAL B 118 20.663 10.061 2.470 1.00 0.00 H new ATOM 0 HG11 VAL B 118 22.462 9.652 4.143 1.00 0.00 H new ATOM 0 HG12 VAL B 118 21.095 8.531 4.345 1.00 0.00 H new ATOM 0 HG13 VAL B 118 22.595 7.974 3.566 1.00 0.00 H new ATOM 0 HG21 VAL B 118 23.129 10.451 1.988 1.00 0.00 H new ATOM 0 HG22 VAL B 118 23.235 8.797 1.338 1.00 0.00 H new ATOM 0 HG23 VAL B 118 22.236 10.017 0.511 1.00 0.00 H new ATOM 606 N CYS B 119 18.280 7.940 2.500 1.00 0.00 N ATOM 607 CA CYS B 119 17.151 7.400 3.275 1.00 0.00 C ATOM 608 C CYS B 119 16.110 6.647 2.409 1.00 0.00 C ATOM 609 O CYS B 119 15.165 6.053 2.934 1.00 0.00 O ATOM 610 CB CYS B 119 16.548 8.551 4.087 1.00 0.00 C ATOM 611 SG CYS B 119 15.337 8.072 5.350 1.00 0.00 S ATOM 0 H CYS B 119 18.018 8.740 1.925 1.00 0.00 H new ATOM 0 HA CYS B 119 17.515 6.628 3.953 1.00 0.00 H new ATOM 0 HB2 CYS B 119 17.359 9.092 4.574 1.00 0.00 H new ATOM 0 HB3 CYS B 119 16.070 9.247 3.397 1.00 0.00 H new