USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 5 GLN : amide:sc= 0.64 X(o=1.2,f=0.77) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0.586 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 15 GLN : amide:sc= 0.531 K(o=0.53,f=-3.8!) USER MOD Single : A 8 THR OG1 : rot -71: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= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : B 5 HIS : no HE2:sc= -0.0747 K(o=-0.075,f=-0.95) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0772 X(o=-0.077,f=-0.077) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 9.601 -5.885 2.945 1.00 0.00 N ATOM 11 CA ILE A 2 9.859 -7.189 2.290 1.00 0.00 C ATOM 12 C ILE A 2 10.629 -7.131 0.955 1.00 0.00 C ATOM 13 O ILE A 2 11.586 -7.883 0.766 1.00 0.00 O ATOM 14 CB ILE A 2 8.524 -7.974 2.164 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.729 -9.331 1.458 1.00 0.00 C ATOM 16 CG2 ILE A 2 7.402 -7.177 1.461 1.00 0.00 C ATOM 17 CD1 ILE A 2 7.588 -10.330 1.693 1.00 0.00 C ATOM 0 HA ILE A 2 10.550 -7.722 2.943 1.00 0.00 H new ATOM 0 HB ILE A 2 8.196 -8.149 3.189 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.835 -9.160 0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.663 -9.773 1.804 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.500 -7.787 1.409 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.193 -6.268 2.025 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.720 -6.913 0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.804 -11.259 1.166 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.495 -10.532 2.760 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.654 -9.910 1.320 1.00 0.00 H new ATOM 29 N VAL A 3 10.255 -6.231 0.040 1.00 0.00 N ATOM 30 CA VAL A 3 10.896 -6.124 -1.290 1.00 0.00 C ATOM 31 C VAL A 3 12.214 -5.352 -1.293 1.00 0.00 C ATOM 32 O VAL A 3 13.017 -5.502 -2.213 1.00 0.00 O ATOM 33 CB VAL A 3 9.948 -5.558 -2.358 1.00 0.00 C ATOM 34 CG1 VAL A 3 8.816 -6.545 -2.659 1.00 0.00 C ATOM 35 CG2 VAL A 3 9.352 -4.193 -1.983 1.00 0.00 C ATOM 0 H VAL A 3 9.505 -5.557 0.191 1.00 0.00 H new ATOM 0 HA VAL A 3 11.137 -7.155 -1.549 1.00 0.00 H new ATOM 0 HB VAL A 3 10.559 -5.409 -3.248 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.157 -6.123 -3.418 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.237 -7.481 -3.024 1.00 0.00 H new ATOM 0 HG13 VAL A 3 8.247 -6.734 -1.749 1.00 0.00 H new ATOM 0 HG21 VAL A 3 8.692 -3.852 -2.781 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.784 -4.286 -1.058 1.00 0.00 H new ATOM 0 HG23 VAL A 3 10.156 -3.471 -1.844 1.00 0.00 H new ATOM 45 N GLU A 4 12.470 -4.536 -0.272 1.00 0.00 N ATOM 46 CA GLU A 4 13.623 -3.635 -0.253 1.00 0.00 C ATOM 47 C GLU A 4 14.882 -4.308 0.303 1.00 0.00 C ATOM 48 O GLU A 4 15.980 -4.032 -0.179 1.00 0.00 O ATOM 49 CB GLU A 4 13.296 -2.374 0.565 1.00 0.00 C ATOM 50 CG GLU A 4 12.095 -1.584 0.021 1.00 0.00 C ATOM 51 CD GLU A 4 11.740 -0.415 0.956 1.00 0.00 C ATOM 52 OE1 GLU A 4 11.210 -0.674 2.065 1.00 0.00 O ATOM 53 OE2 GLU A 4 11.977 0.763 0.590 1.00 0.00 O ATOM 0 H GLU A 4 11.887 -4.480 0.563 1.00 0.00 H new ATOM 0 HA GLU A 4 13.832 -3.359 -1.287 1.00 0.00 H new ATOM 0 HB2 GLU A 4 13.094 -2.662 1.597 1.00 0.00 H new ATOM 0 HB3 GLU A 4 14.171 -1.724 0.581 1.00 0.00 H new ATOM 0 HG2 GLU A 4 12.326 -1.203 -0.974 1.00 0.00 H new ATOM 0 HG3 GLU A 4 11.235 -2.246 -0.083 1.00 0.00 H new ATOM 60 N GLN A 5 14.741 -5.225 1.268 1.00 0.00 N ATOM 61 CA GLN A 5 15.899 -5.802 1.975 1.00 0.00 C ATOM 62 C GLN A 5 16.783 -6.705 1.092 1.00 0.00 C ATOM 63 O GLN A 5 17.963 -6.890 1.394 1.00 0.00 O ATOM 64 CB GLN A 5 15.454 -6.571 3.231 1.00 0.00 C ATOM 65 CG GLN A 5 14.638 -5.718 4.214 1.00 0.00 C ATOM 66 CD GLN A 5 14.557 -6.347 5.602 1.00 0.00 C ATOM 67 OE1 GLN A 5 15.078 -5.825 6.579 1.00 0.00 O ATOM 68 NE2 GLN A 5 13.904 -7.479 5.766 1.00 0.00 N ATOM 0 H GLN A 5 13.839 -5.585 1.579 1.00 0.00 H new ATOM 0 HA GLN A 5 16.514 -4.950 2.265 1.00 0.00 H new ATOM 0 HB2 GLN A 5 14.858 -7.432 2.928 1.00 0.00 H new ATOM 0 HB3 GLN A 5 16.336 -6.957 3.742 1.00 0.00 H new ATOM 0 HG2 GLN A 5 15.088 -4.728 4.292 1.00 0.00 H new ATOM 0 HG3 GLN A 5 13.631 -5.580 3.821 1.00 0.00 H new ATOM 0 HE21 GLN A 5 13.461 -7.933 4.967 1.00 0.00 H new ATOM 0 HE22 GLN A 5 13.841 -7.902 6.692 1.00 0.00 H new ATOM 77 N CYS A 6 16.226 -7.237 -0.003 1.00 0.00 N ATOM 78 CA CYS A 6 16.937 -8.018 -1.025 1.00 0.00 C ATOM 79 C CYS A 6 17.291 -7.208 -2.292 1.00 0.00 C ATOM 80 O CYS A 6 18.179 -7.613 -3.049 1.00 0.00 O ATOM 81 CB CYS A 6 16.058 -9.214 -1.401 1.00 0.00 C ATOM 82 SG CYS A 6 15.785 -10.445 -0.096 1.00 0.00 S ATOM 0 H CYS A 6 15.233 -7.132 -0.210 1.00 0.00 H new ATOM 0 HA CYS A 6 17.890 -8.334 -0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 6 15.088 -8.838 -1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 6 16.509 -9.716 -2.257 1.00 0.00 H new ATOM 87 N CYS A 7 16.598 -6.088 -2.545 1.00 0.00 N ATOM 88 CA CYS A 7 16.796 -5.253 -3.738 1.00 0.00 C ATOM 89 C CYS A 7 17.796 -4.098 -3.517 1.00 0.00 C ATOM 90 O CYS A 7 18.589 -3.791 -4.411 1.00 0.00 O ATOM 91 CB CYS A 7 15.420 -4.755 -4.202 1.00 0.00 C ATOM 92 SG CYS A 7 15.423 -3.857 -5.777 1.00 0.00 S ATOM 0 H CYS A 7 15.875 -5.733 -1.919 1.00 0.00 H new ATOM 0 HA CYS A 7 17.255 -5.857 -4.520 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.751 -5.611 -4.290 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.006 -4.105 -3.431 1.00 0.00 H new ATOM 97 N THR A 8 17.792 -3.470 -2.335 1.00 0.00 N ATOM 98 CA THR A 8 18.672 -2.329 -1.992 1.00 0.00 C ATOM 99 C THR A 8 20.044 -2.759 -1.452 1.00 0.00 C ATOM 100 O THR A 8 21.012 -2.005 -1.553 1.00 0.00 O ATOM 101 CB THR A 8 18.007 -1.372 -0.984 1.00 0.00 C ATOM 102 OG1 THR A 8 17.779 -2.007 0.258 1.00 0.00 O ATOM 103 CG2 THR A 8 16.674 -0.808 -1.483 1.00 0.00 C ATOM 0 H THR A 8 17.170 -3.739 -1.573 1.00 0.00 H new ATOM 0 HA THR A 8 18.833 -1.806 -2.935 1.00 0.00 H new ATOM 0 HB THR A 8 18.711 -0.549 -0.865 1.00 0.00 H new ATOM 0 HG1 THR A 8 17.057 -2.662 0.163 1.00 0.00 H new ATOM 0 HG21 THR A 8 16.256 -0.141 -0.729 1.00 0.00 H new ATOM 0 HG22 THR A 8 16.837 -0.253 -2.407 1.00 0.00 H new ATOM 0 HG23 THR A 8 15.979 -1.627 -1.669 1.00 0.00 H new ATOM 111 N SER A 9 20.130 -3.978 -0.913 1.00 0.00 N ATOM 112 CA SER A 9 21.360 -4.668 -0.498 1.00 0.00 C ATOM 113 C SER A 9 21.154 -6.187 -0.598 1.00 0.00 C ATOM 114 O SER A 9 20.053 -6.645 -0.913 1.00 0.00 O ATOM 115 CB SER A 9 21.735 -4.282 0.936 1.00 0.00 C ATOM 116 OG SER A 9 23.100 -4.577 1.181 1.00 0.00 O ATOM 0 H SER A 9 19.298 -4.544 -0.744 1.00 0.00 H new ATOM 0 HA SER A 9 22.174 -4.368 -1.158 1.00 0.00 H new ATOM 0 HB2 SER A 9 21.551 -3.219 1.094 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.106 -4.823 1.643 1.00 0.00 H new ATOM 0 HG SER A 9 23.329 -4.325 2.100 1.00 0.00 H new ATOM 122 N ILE A 10 22.190 -6.987 -0.335 1.00 0.00 N ATOM 123 CA ILE A 10 22.105 -8.457 -0.399 1.00 0.00 C ATOM 124 C ILE A 10 21.356 -9.050 0.805 1.00 0.00 C ATOM 125 O ILE A 10 21.440 -8.536 1.922 1.00 0.00 O ATOM 126 CB ILE A 10 23.474 -9.141 -0.626 1.00 0.00 C ATOM 127 CG1 ILE A 10 24.472 -9.087 0.550 1.00 0.00 C ATOM 128 CG2 ILE A 10 24.125 -8.659 -1.931 1.00 0.00 C ATOM 129 CD1 ILE A 10 24.961 -7.706 0.996 1.00 0.00 C ATOM 0 H ILE A 10 23.112 -6.640 -0.072 1.00 0.00 H new ATOM 0 HA ILE A 10 21.511 -8.678 -1.286 1.00 0.00 H new ATOM 0 HB ILE A 10 23.226 -10.199 -0.705 1.00 0.00 H new ATOM 0 HG12 ILE A 10 24.008 -9.573 1.408 1.00 0.00 H new ATOM 0 HG13 ILE A 10 25.344 -9.682 0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 10 25.086 -9.157 -2.064 1.00 0.00 H new ATOM 0 HG22 ILE A 10 23.474 -8.897 -2.772 1.00 0.00 H new ATOM 0 HG23 ILE A 10 24.278 -7.581 -1.885 1.00 0.00 H new ATOM 0 HD11 ILE A 10 25.655 -7.817 1.829 1.00 0.00 H new ATOM 0 HD12 ILE A 10 25.466 -7.213 0.165 1.00 0.00 H new ATOM 0 HD13 ILE A 10 24.110 -7.103 1.312 1.00 0.00 H new ATOM 141 N CYS A 11 20.644 -10.156 0.578 1.00 0.00 N ATOM 142 CA CYS A 11 19.883 -10.888 1.596 1.00 0.00 C ATOM 143 C CYS A 11 20.119 -12.406 1.530 1.00 0.00 C ATOM 144 O CYS A 11 20.678 -12.912 0.559 1.00 0.00 O ATOM 145 CB CYS A 11 18.394 -10.564 1.436 1.00 0.00 C ATOM 146 SG CYS A 11 17.582 -11.371 0.033 1.00 0.00 S ATOM 0 H CYS A 11 20.578 -10.581 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 11 20.232 -10.565 2.577 1.00 0.00 H new ATOM 0 HB2 CYS A 11 17.875 -10.850 2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 11 18.282 -9.485 1.330 1.00 0.00 H new ATOM 151 N SER A 12 19.672 -13.136 2.554 1.00 0.00 N ATOM 152 CA SER A 12 19.780 -14.599 2.660 1.00 0.00 C ATOM 153 C SER A 12 18.443 -15.340 2.552 1.00 0.00 C ATOM 154 O SER A 12 17.368 -14.770 2.765 1.00 0.00 O ATOM 155 CB SER A 12 20.483 -14.983 3.966 1.00 0.00 C ATOM 156 OG SER A 12 19.670 -14.662 5.084 1.00 0.00 O ATOM 0 H SER A 12 19.210 -12.715 3.360 1.00 0.00 H new ATOM 0 HA SER A 12 20.370 -14.915 1.800 1.00 0.00 H new ATOM 0 HB2 SER A 12 20.705 -16.050 3.966 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.436 -14.459 4.040 1.00 0.00 H new ATOM 0 HG SER A 12 20.134 -14.916 5.909 1.00 0.00 H new ATOM 162 N LEU A 13 18.512 -16.653 2.309 1.00 0.00 N ATOM 163 CA LEU A 13 17.359 -17.554 2.403 1.00 0.00 C ATOM 164 C LEU A 13 16.688 -17.512 3.789 1.00 0.00 C ATOM 165 O LEU A 13 15.481 -17.709 3.882 1.00 0.00 O ATOM 166 CB LEU A 13 17.754 -18.988 2.002 1.00 0.00 C ATOM 167 CG LEU A 13 18.584 -19.823 3.003 1.00 0.00 C ATOM 168 CD1 LEU A 13 18.706 -21.256 2.479 1.00 0.00 C ATOM 169 CD2 LEU A 13 20.003 -19.284 3.195 1.00 0.00 C ATOM 0 H LEU A 13 19.376 -17.124 2.040 1.00 0.00 H new ATOM 0 HA LEU A 13 16.611 -17.198 1.694 1.00 0.00 H new ATOM 0 HB2 LEU A 13 16.838 -19.538 1.788 1.00 0.00 H new ATOM 0 HB3 LEU A 13 18.316 -18.930 1.070 1.00 0.00 H new ATOM 0 HG LEU A 13 18.064 -19.775 3.960 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.291 -21.851 3.180 1.00 0.00 H new ATOM 0 HD12 LEU A 13 17.712 -21.691 2.374 1.00 0.00 H new ATOM 0 HD13 LEU A 13 19.202 -21.248 1.509 1.00 0.00 H new ATOM 0 HD21 LEU A 13 20.537 -19.911 3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 13 20.528 -19.293 2.240 1.00 0.00 H new ATOM 0 HD23 LEU A 13 19.956 -18.263 3.573 1.00 0.00 H new ATOM 181 N TYR A 14 17.420 -17.181 4.856 1.00 0.00 N ATOM 182 CA TYR A 14 16.877 -17.079 6.214 1.00 0.00 C ATOM 183 C TYR A 14 15.933 -15.871 6.379 1.00 0.00 C ATOM 184 O TYR A 14 14.958 -15.939 7.130 1.00 0.00 O ATOM 185 CB TYR A 14 18.041 -17.021 7.213 1.00 0.00 C ATOM 186 CG TYR A 14 19.156 -18.030 6.975 1.00 0.00 C ATOM 187 CD1 TYR A 14 18.858 -19.402 6.852 1.00 0.00 C ATOM 188 CD2 TYR A 14 20.491 -17.594 6.864 1.00 0.00 C ATOM 189 CE1 TYR A 14 19.889 -20.338 6.644 1.00 0.00 C ATOM 190 CE2 TYR A 14 21.527 -18.527 6.658 1.00 0.00 C ATOM 191 CZ TYR A 14 21.232 -19.905 6.556 1.00 0.00 C ATOM 192 OH TYR A 14 22.238 -20.802 6.358 1.00 0.00 O ATOM 0 H TYR A 14 18.417 -16.974 4.801 1.00 0.00 H new ATOM 0 HA TYR A 14 16.270 -17.962 6.412 1.00 0.00 H new ATOM 0 HB2 TYR A 14 18.469 -16.019 7.188 1.00 0.00 H new ATOM 0 HB3 TYR A 14 17.644 -17.173 8.217 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.833 -19.737 6.918 1.00 0.00 H new ATOM 0 HD2 TYR A 14 20.721 -16.541 6.937 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.654 -21.388 6.552 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.549 -18.188 6.578 1.00 0.00 H new ATOM 0 HH TYR A 14 23.096 -20.329 6.322 1.00 0.00 H new ATOM 202 N GLN A 15 16.172 -14.789 5.627 1.00 0.00 N ATOM 203 CA GLN A 15 15.268 -13.636 5.527 1.00 0.00 C ATOM 204 C GLN A 15 14.039 -13.959 4.660 1.00 0.00 C ATOM 205 O GLN A 15 12.930 -13.540 4.986 1.00 0.00 O ATOM 206 CB GLN A 15 16.037 -12.426 4.970 1.00 0.00 C ATOM 207 CG GLN A 15 17.092 -11.912 5.961 1.00 0.00 C ATOM 208 CD GLN A 15 18.048 -10.938 5.289 1.00 0.00 C ATOM 209 OE1 GLN A 15 19.081 -11.322 4.756 1.00 0.00 O ATOM 210 NE2 GLN A 15 17.737 -9.659 5.243 1.00 0.00 N ATOM 0 H GLN A 15 17.014 -14.689 5.061 1.00 0.00 H new ATOM 0 HA GLN A 15 14.900 -13.394 6.524 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.523 -12.704 4.035 1.00 0.00 H new ATOM 0 HB3 GLN A 15 15.335 -11.625 4.739 1.00 0.00 H new ATOM 0 HG2 GLN A 15 16.598 -11.421 6.800 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.652 -12.753 6.369 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.879 -9.327 5.683 1.00 0.00 H new ATOM 0 HE22 GLN A 15 18.354 -9.001 4.767 1.00 0.00 H new ATOM 219 N LEU A 16 14.200 -14.775 3.612 1.00 0.00 N ATOM 220 CA LEU A 16 13.082 -15.270 2.799 1.00 0.00 C ATOM 221 C LEU A 16 12.194 -16.249 3.597 1.00 0.00 C ATOM 222 O LEU A 16 10.967 -16.162 3.538 1.00 0.00 O ATOM 223 CB LEU A 16 13.633 -15.878 1.493 1.00 0.00 C ATOM 224 CG LEU A 16 14.416 -14.908 0.589 1.00 0.00 C ATOM 225 CD1 LEU A 16 14.928 -15.648 -0.647 1.00 0.00 C ATOM 226 CD2 LEU A 16 13.575 -13.731 0.109 1.00 0.00 C ATOM 0 H LEU A 16 15.112 -15.112 3.303 1.00 0.00 H new ATOM 0 HA LEU A 16 12.429 -14.440 2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.284 -16.714 1.748 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.799 -16.286 0.922 1.00 0.00 H new ATOM 0 HG LEU A 16 15.236 -14.522 1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 16 15.481 -14.956 -1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 16 15.585 -16.461 -0.338 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.084 -16.055 -1.203 1.00 0.00 H new ATOM 0 HD21 LEU A 16 14.183 -13.084 -0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 16 12.724 -14.101 -0.462 1.00 0.00 H new ATOM 0 HD23 LEU A 16 13.217 -13.165 0.969 1.00 0.00 H new ATOM 238 N GLU A 17 12.772 -17.109 4.439 1.00 0.00 N ATOM 239 CA GLU A 17 12.017 -17.963 5.369 1.00 0.00 C ATOM 240 C GLU A 17 11.243 -17.161 6.437 1.00 0.00 C ATOM 241 O GLU A 17 10.215 -17.634 6.923 1.00 0.00 O ATOM 242 CB GLU A 17 12.945 -18.996 6.035 1.00 0.00 C ATOM 243 CG GLU A 17 13.363 -20.119 5.078 1.00 0.00 C ATOM 244 CD GLU A 17 14.153 -21.209 5.828 1.00 0.00 C ATOM 245 OE1 GLU A 17 15.377 -21.043 6.046 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.552 -22.245 6.206 1.00 0.00 O ATOM 0 H GLU A 17 13.782 -17.236 4.498 1.00 0.00 H new ATOM 0 HA GLU A 17 11.270 -18.485 4.771 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.836 -18.491 6.407 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.440 -19.429 6.898 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.479 -20.557 4.616 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.974 -19.709 4.273 1.00 0.00 H new ATOM 253 N ASN A 18 11.662 -15.930 6.762 1.00 0.00 N ATOM 254 CA ASN A 18 10.889 -15.035 7.632 1.00 0.00 C ATOM 255 C ASN A 18 9.630 -14.486 6.932 1.00 0.00 C ATOM 256 O ASN A 18 8.575 -14.375 7.557 1.00 0.00 O ATOM 257 CB ASN A 18 11.801 -13.915 8.156 1.00 0.00 C ATOM 258 CG ASN A 18 11.107 -13.062 9.204 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.665 -13.542 10.237 1.00 0.00 O ATOM 260 ND2 ASN A 18 10.976 -11.775 8.978 1.00 0.00 N ATOM 0 H ASN A 18 12.540 -15.530 6.432 1.00 0.00 H new ATOM 0 HA ASN A 18 10.523 -15.609 8.483 1.00 0.00 H new ATOM 0 HB2 ASN A 18 12.703 -14.352 8.583 1.00 0.00 H new ATOM 0 HB3 ASN A 18 12.115 -13.284 7.325 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.507 -11.182 9.663 1.00 0.00 H new ATOM 0 HD22 ASN A 18 11.343 -11.368 8.118 1.00 0.00 H new ATOM 267 N TYR A 19 9.696 -14.214 5.621 1.00 0.00 N ATOM 268 CA TYR A 19 8.525 -13.839 4.812 1.00 0.00 C ATOM 269 C TYR A 19 7.575 -15.026 4.551 1.00 0.00 C ATOM 270 O TYR A 19 6.391 -14.828 4.282 1.00 0.00 O ATOM 271 CB TYR A 19 8.981 -13.241 3.475 1.00 0.00 C ATOM 272 CG TYR A 19 10.040 -12.150 3.519 1.00 0.00 C ATOM 273 CD1 TYR A 19 10.049 -11.169 4.534 1.00 0.00 C ATOM 274 CD2 TYR A 19 11.012 -12.108 2.501 1.00 0.00 C ATOM 275 CE1 TYR A 19 11.050 -10.176 4.545 1.00 0.00 C ATOM 276 CE2 TYR A 19 12.015 -11.120 2.510 1.00 0.00 C ATOM 277 CZ TYR A 19 12.036 -10.156 3.538 1.00 0.00 C ATOM 278 OH TYR A 19 12.996 -9.194 3.546 1.00 0.00 O ATOM 0 H TYR A 19 10.566 -14.248 5.089 1.00 0.00 H new ATOM 0 HA TYR A 19 7.968 -13.098 5.386 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.360 -14.053 2.855 1.00 0.00 H new ATOM 0 HB3 TYR A 19 8.103 -12.838 2.970 1.00 0.00 H new ATOM 0 HD1 TYR A 19 9.290 -11.179 5.302 1.00 0.00 H new ATOM 0 HD2 TYR A 19 10.988 -12.840 1.707 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.061 -9.430 5.326 1.00 0.00 H new ATOM 0 HE2 TYR A 19 12.765 -11.101 1.733 1.00 0.00 H new ATOM 0 HH TYR A 19 13.597 -9.325 2.783 1.00 0.00 H new ATOM 288 N CYS A 20 8.088 -16.257 4.661 1.00 0.00 N ATOM 289 CA CYS A 20 7.339 -17.517 4.603 1.00 0.00 C ATOM 290 C CYS A 20 6.602 -17.860 5.921 1.00 0.00 C ATOM 291 O CYS A 20 5.913 -18.878 6.000 1.00 0.00 O ATOM 292 CB CYS A 20 8.335 -18.613 4.191 1.00 0.00 C ATOM 293 SG CYS A 20 7.662 -20.252 3.796 1.00 0.00 S ATOM 0 H CYS A 20 9.087 -16.409 4.800 1.00 0.00 H new ATOM 0 HA CYS A 20 6.536 -17.428 3.871 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.886 -18.257 3.320 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.057 -18.732 4.999 1.00 0.00 H new ATOM 373 N GLN B 4 23.617 -12.194 -2.672 1.00 0.00 N ATOM 374 CA GLN B 4 22.304 -12.360 -3.310 1.00 0.00 C ATOM 375 C GLN B 4 21.462 -11.075 -3.348 1.00 0.00 C ATOM 376 O GLN B 4 20.748 -10.738 -2.400 1.00 0.00 O ATOM 377 CB GLN B 4 21.553 -13.527 -2.643 1.00 0.00 C ATOM 378 CG GLN B 4 21.873 -14.865 -3.326 1.00 0.00 C ATOM 379 CD GLN B 4 21.270 -16.083 -2.618 1.00 0.00 C ATOM 380 OE1 GLN B 4 20.573 -16.007 -1.614 1.00 0.00 O ATOM 381 NE2 GLN B 4 21.525 -17.276 -3.120 1.00 0.00 N ATOM 0 HA GLN B 4 22.481 -12.598 -4.359 1.00 0.00 H new ATOM 0 HB2 GLN B 4 21.825 -13.581 -1.589 1.00 0.00 H new ATOM 0 HB3 GLN B 4 20.480 -13.343 -2.686 1.00 0.00 H new ATOM 0 HG2 GLN B 4 21.506 -14.835 -4.352 1.00 0.00 H new ATOM 0 HG3 GLN B 4 22.955 -14.986 -3.378 1.00 0.00 H new ATOM 0 HE21 GLN B 4 22.103 -17.365 -3.956 1.00 0.00 H new ATOM 0 HE22 GLN B 4 21.144 -18.110 -2.672 1.00 0.00 H new ATOM 390 N HIS B 5 21.527 -10.384 -4.486 1.00 0.00 N ATOM 391 CA HIS B 5 20.634 -9.293 -4.875 1.00 0.00 C ATOM 392 C HIS B 5 19.462 -9.868 -5.684 1.00 0.00 C ATOM 393 O HIS B 5 19.663 -10.378 -6.793 1.00 0.00 O ATOM 394 CB HIS B 5 21.397 -8.260 -5.718 1.00 0.00 C ATOM 395 CG HIS B 5 22.271 -7.320 -4.928 1.00 0.00 C ATOM 396 ND1 HIS B 5 23.566 -6.950 -5.217 1.00 0.00 N ATOM 397 CD2 HIS B 5 21.870 -6.573 -3.857 1.00 0.00 C ATOM 398 CE1 HIS B 5 23.937 -5.996 -4.342 1.00 0.00 C ATOM 399 NE2 HIS B 5 22.930 -5.731 -3.489 1.00 0.00 N ATOM 0 H HIS B 5 22.236 -10.578 -5.194 1.00 0.00 H new ATOM 0 HA HIS B 5 20.254 -8.798 -3.981 1.00 0.00 H new ATOM 0 HB2 HIS B 5 22.018 -8.789 -6.441 1.00 0.00 H new ATOM 0 HB3 HIS B 5 20.676 -7.672 -6.286 1.00 0.00 H new ATOM 0 HD1 HIS B 5 24.144 -7.333 -5.965 1.00 0.00 H new ATOM 0 HD2 HIS B 5 20.904 -6.622 -3.377 1.00 0.00 H new ATOM 0 HE1 HIS B 5 24.903 -5.513 -4.327 1.00 0.00 H new ATOM 407 N LEU B 6 18.241 -9.776 -5.156 1.00 0.00 N ATOM 408 CA LEU B 6 17.000 -10.149 -5.833 1.00 0.00 C ATOM 409 C LEU B 6 15.989 -8.996 -5.750 1.00 0.00 C ATOM 410 O LEU B 6 15.778 -8.419 -4.685 1.00 0.00 O ATOM 411 CB LEU B 6 16.384 -11.413 -5.201 1.00 0.00 C ATOM 412 CG LEU B 6 17.013 -12.793 -5.464 1.00 0.00 C ATOM 413 CD1 LEU B 6 17.241 -13.082 -6.945 1.00 0.00 C ATOM 414 CD2 LEU B 6 18.288 -13.073 -4.677 1.00 0.00 C ATOM 0 H LEU B 6 18.084 -9.427 -4.211 1.00 0.00 H new ATOM 0 HA LEU B 6 17.235 -10.358 -6.876 1.00 0.00 H new ATOM 0 HB2 LEU B 6 16.373 -11.263 -4.121 1.00 0.00 H new ATOM 0 HB3 LEU B 6 15.345 -11.464 -5.526 1.00 0.00 H new ATOM 0 HG LEU B 6 16.254 -13.481 -5.092 1.00 0.00 H new ATOM 0 HD11 LEU B 6 17.686 -14.070 -7.058 1.00 0.00 H new ATOM 0 HD12 LEU B 6 16.288 -13.051 -7.473 1.00 0.00 H new ATOM 0 HD13 LEU B 6 17.912 -12.332 -7.363 1.00 0.00 H new ATOM 0 HD21 LEU B 6 18.659 -14.067 -4.927 1.00 0.00 H new ATOM 0 HD22 LEU B 6 19.043 -12.329 -4.931 1.00 0.00 H new ATOM 0 HD23 LEU B 6 18.075 -13.023 -3.609 1.00 0.00 H new ATOM 426 N CYS B 7 15.317 -8.694 -6.864 1.00 0.00 N ATOM 427 CA CYS B 7 14.284 -7.652 -6.942 1.00 0.00 C ATOM 428 C CYS B 7 13.138 -8.076 -7.878 1.00 0.00 C ATOM 429 O CYS B 7 13.318 -8.941 -8.741 1.00 0.00 O ATOM 430 CB CYS B 7 14.946 -6.346 -7.403 1.00 0.00 C ATOM 431 SG CYS B 7 14.048 -4.851 -6.903 1.00 0.00 S ATOM 0 H CYS B 7 15.476 -9.172 -7.751 1.00 0.00 H new ATOM 0 HA CYS B 7 13.837 -7.498 -5.960 1.00 0.00 H new ATOM 0 HB2 CYS B 7 15.958 -6.302 -7.001 1.00 0.00 H new ATOM 0 HB3 CYS B 7 15.035 -6.359 -8.489 1.00 0.00 H new ATOM 436 N GLY B 8 11.953 -7.479 -7.714 1.00 0.00 N ATOM 437 CA GLY B 8 10.779 -7.741 -8.560 1.00 0.00 C ATOM 438 C GLY B 8 10.374 -9.221 -8.596 1.00 0.00 C ATOM 439 O GLY B 8 10.384 -9.911 -7.573 1.00 0.00 O ATOM 0 H GLY B 8 11.778 -6.791 -6.981 1.00 0.00 H new ATOM 0 HA2 GLY B 8 9.938 -7.150 -8.196 1.00 0.00 H new ATOM 0 HA3 GLY B 8 10.989 -7.404 -9.575 1.00 0.00 H new ATOM 443 N SER B 9 10.054 -9.738 -9.782 1.00 0.00 N ATOM 444 CA SER B 9 9.677 -11.145 -9.979 1.00 0.00 C ATOM 445 C SER B 9 10.795 -12.144 -9.646 1.00 0.00 C ATOM 446 O SER B 9 10.490 -13.277 -9.278 1.00 0.00 O ATOM 447 CB SER B 9 9.174 -11.363 -11.412 1.00 0.00 C ATOM 448 OG SER B 9 10.158 -10.971 -12.360 1.00 0.00 O ATOM 0 H SER B 9 10.048 -9.191 -10.643 1.00 0.00 H new ATOM 0 HA SER B 9 8.876 -11.346 -9.268 1.00 0.00 H new ATOM 0 HB2 SER B 9 8.921 -12.413 -11.557 1.00 0.00 H new ATOM 0 HB3 SER B 9 8.260 -10.790 -11.572 1.00 0.00 H new ATOM 0 HG SER B 9 9.817 -11.120 -13.266 1.00 0.00 H new ATOM 454 N HIS B 10 12.071 -11.741 -9.672 1.00 0.00 N ATOM 455 CA HIS B 10 13.195 -12.593 -9.245 1.00 0.00 C ATOM 456 C HIS B 10 13.199 -12.807 -7.720 1.00 0.00 C ATOM 457 O HIS B 10 13.535 -13.889 -7.241 1.00 0.00 O ATOM 458 CB HIS B 10 14.533 -11.978 -9.692 1.00 0.00 C ATOM 459 CG HIS B 10 14.555 -11.412 -11.091 1.00 0.00 C ATOM 460 ND1 HIS B 10 14.147 -12.041 -12.247 1.00 0.00 N ATOM 461 CD2 HIS B 10 14.996 -10.168 -11.445 1.00 0.00 C ATOM 462 CE1 HIS B 10 14.319 -11.190 -13.273 1.00 0.00 C ATOM 463 NE2 HIS B 10 14.842 -10.030 -12.834 1.00 0.00 N ATOM 0 H HIS B 10 12.357 -10.815 -9.989 1.00 0.00 H new ATOM 0 HA HIS B 10 13.068 -13.566 -9.720 1.00 0.00 H new ATOM 0 HB2 HIS B 10 14.799 -11.184 -8.994 1.00 0.00 H new ATOM 0 HB3 HIS B 10 15.307 -12.742 -9.616 1.00 0.00 H new ATOM 0 HD2 HIS B 10 15.394 -9.421 -10.774 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.073 -11.406 -14.302 1.00 0.00 H new ATOM 0 HE2 HIS B 10 15.079 -9.214 -13.398 1.00 0.00 H new ATOM 471 N LEU B 11 12.774 -11.795 -6.951 1.00 0.00 N ATOM 472 CA LEU B 11 12.585 -11.887 -5.500 1.00 0.00 C ATOM 473 C LEU B 11 11.362 -12.736 -5.147 1.00 0.00 C ATOM 474 O LEU B 11 11.444 -13.575 -4.247 1.00 0.00 O ATOM 475 CB LEU B 11 12.521 -10.462 -4.922 1.00 0.00 C ATOM 476 CG LEU B 11 12.345 -10.366 -3.394 1.00 0.00 C ATOM 477 CD1 LEU B 11 13.367 -11.187 -2.614 1.00 0.00 C ATOM 478 CD2 LEU B 11 12.481 -8.908 -2.981 1.00 0.00 C ATOM 0 H LEU B 11 12.549 -10.874 -7.328 1.00 0.00 H new ATOM 0 HA LEU B 11 13.431 -12.402 -5.045 1.00 0.00 H new ATOM 0 HB2 LEU B 11 13.436 -9.937 -5.197 1.00 0.00 H new ATOM 0 HB3 LEU B 11 11.695 -9.934 -5.398 1.00 0.00 H new ATOM 0 HG LEU B 11 11.360 -10.769 -3.159 1.00 0.00 H new ATOM 0 HD11 LEU B 11 13.185 -11.074 -1.545 1.00 0.00 H new ATOM 0 HD12 LEU B 11 13.275 -12.238 -2.888 1.00 0.00 H new ATOM 0 HD13 LEU B 11 14.372 -10.837 -2.850 1.00 0.00 H new ATOM 0 HD21 LEU B 11 12.359 -8.823 -1.901 1.00 0.00 H new ATOM 0 HD22 LEU B 11 13.467 -8.540 -3.265 1.00 0.00 H new ATOM 0 HD23 LEU B 11 11.715 -8.315 -3.481 1.00 0.00 H new ATOM 490 N VAL B 12 10.265 -12.601 -5.905 1.00 0.00 N ATOM 491 CA VAL B 12 9.106 -13.501 -5.793 1.00 0.00 C ATOM 492 C VAL B 12 9.514 -14.945 -6.088 1.00 0.00 C ATOM 493 O VAL B 12 9.170 -15.830 -5.316 1.00 0.00 O ATOM 494 CB VAL B 12 7.934 -13.056 -6.695 1.00 0.00 C ATOM 495 CG1 VAL B 12 6.720 -13.989 -6.576 1.00 0.00 C ATOM 496 CG2 VAL B 12 7.463 -11.652 -6.300 1.00 0.00 C ATOM 0 H VAL B 12 10.155 -11.871 -6.609 1.00 0.00 H new ATOM 0 HA VAL B 12 8.750 -13.447 -4.764 1.00 0.00 H new ATOM 0 HB VAL B 12 8.311 -13.079 -7.717 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.923 -13.634 -7.229 1.00 0.00 H new ATOM 0 HG12 VAL B 12 7.007 -14.999 -6.870 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.367 -13.997 -5.545 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.637 -11.351 -6.944 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.131 -11.658 -5.262 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.286 -10.947 -6.413 1.00 0.00 H new ATOM 506 N GLU B 13 10.298 -15.194 -7.143 1.00 0.00 N ATOM 507 CA GLU B 13 10.781 -16.534 -7.508 1.00 0.00 C ATOM 508 C GLU B 13 11.699 -17.144 -6.434 1.00 0.00 C ATOM 509 O GLU B 13 11.477 -18.285 -6.022 1.00 0.00 O ATOM 510 CB GLU B 13 11.469 -16.473 -8.879 1.00 0.00 C ATOM 511 CG GLU B 13 11.908 -17.856 -9.380 1.00 0.00 C ATOM 512 CD GLU B 13 12.442 -17.778 -10.822 1.00 0.00 C ATOM 513 OE1 GLU B 13 13.648 -17.483 -11.012 1.00 0.00 O ATOM 514 OE2 GLU B 13 11.660 -18.015 -11.776 1.00 0.00 O ATOM 0 H GLU B 13 10.620 -14.462 -7.777 1.00 0.00 H new ATOM 0 HA GLU B 13 9.921 -17.200 -7.572 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.788 -16.027 -9.604 1.00 0.00 H new ATOM 0 HB3 GLU B 13 12.340 -15.820 -8.816 1.00 0.00 H new ATOM 0 HG2 GLU B 13 12.681 -18.256 -8.724 1.00 0.00 H new ATOM 0 HG3 GLU B 13 11.065 -18.546 -9.338 1.00 0.00 H new ATOM 521 N ALA B 14 12.688 -16.397 -5.923 1.00 0.00 N ATOM 522 CA ALA B 14 13.547 -16.859 -4.832 1.00 0.00 C ATOM 523 C ALA B 14 12.737 -17.213 -3.573 1.00 0.00 C ATOM 524 O ALA B 14 12.928 -18.279 -2.986 1.00 0.00 O ATOM 525 CB ALA B 14 14.588 -15.774 -4.549 1.00 0.00 C ATOM 0 H ALA B 14 12.912 -15.459 -6.256 1.00 0.00 H new ATOM 0 HA ALA B 14 14.049 -17.779 -5.131 1.00 0.00 H new ATOM 0 HB1 ALA B 14 15.240 -16.098 -3.738 1.00 0.00 H new ATOM 0 HB2 ALA B 14 15.183 -15.598 -5.445 1.00 0.00 H new ATOM 0 HB3 ALA B 14 14.083 -14.851 -4.262 1.00 0.00 H new ATOM 531 N LEU B 15 11.784 -16.360 -3.188 1.00 0.00 N ATOM 532 CA LEU B 15 10.888 -16.591 -2.056 1.00 0.00 C ATOM 533 C LEU B 15 9.954 -17.797 -2.278 1.00 0.00 C ATOM 534 O LEU B 15 9.782 -18.601 -1.364 1.00 0.00 O ATOM 535 CB LEU B 15 10.124 -15.279 -1.787 1.00 0.00 C ATOM 536 CG LEU B 15 9.162 -15.313 -0.591 1.00 0.00 C ATOM 537 CD1 LEU B 15 9.796 -15.804 0.706 1.00 0.00 C ATOM 538 CD2 LEU B 15 8.628 -13.897 -0.352 1.00 0.00 C ATOM 0 H LEU B 15 11.612 -15.474 -3.664 1.00 0.00 H new ATOM 0 HA LEU B 15 11.468 -16.860 -1.173 1.00 0.00 H new ATOM 0 HB2 LEU B 15 10.850 -14.482 -1.626 1.00 0.00 H new ATOM 0 HB3 LEU B 15 9.557 -15.018 -2.681 1.00 0.00 H new ATOM 0 HG LEU B 15 8.375 -16.021 -0.849 1.00 0.00 H new ATOM 0 HD11 LEU B 15 9.050 -15.798 1.501 1.00 0.00 H new ATOM 0 HD12 LEU B 15 10.170 -16.818 0.567 1.00 0.00 H new ATOM 0 HD13 LEU B 15 10.622 -15.147 0.979 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.942 -13.905 0.495 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.460 -13.225 -0.140 1.00 0.00 H new ATOM 0 HD23 LEU B 15 8.101 -13.552 -1.242 1.00 0.00 H new ATOM 550 N TYR B 16 9.426 -17.987 -3.492 1.00 0.00 N ATOM 551 CA TYR B 16 8.593 -19.144 -3.863 1.00 0.00 C ATOM 552 C TYR B 16 9.379 -20.456 -3.708 1.00 0.00 C ATOM 553 O TYR B 16 8.872 -21.418 -3.126 1.00 0.00 O ATOM 554 CB TYR B 16 8.079 -18.952 -5.306 1.00 0.00 C ATOM 555 CG TYR B 16 6.812 -19.699 -5.703 1.00 0.00 C ATOM 556 CD1 TYR B 16 6.755 -21.109 -5.706 1.00 0.00 C ATOM 557 CD2 TYR B 16 5.697 -18.961 -6.154 1.00 0.00 C ATOM 558 CE1 TYR B 16 5.588 -21.771 -6.135 1.00 0.00 C ATOM 559 CE2 TYR B 16 4.525 -19.619 -6.576 1.00 0.00 C ATOM 560 CZ TYR B 16 4.469 -21.027 -6.572 1.00 0.00 C ATOM 561 OH TYR B 16 3.342 -21.656 -7.001 1.00 0.00 O ATOM 0 H TYR B 16 9.566 -17.331 -4.261 1.00 0.00 H new ATOM 0 HA TYR B 16 7.736 -19.209 -3.192 1.00 0.00 H new ATOM 0 HB2 TYR B 16 7.906 -17.887 -5.463 1.00 0.00 H new ATOM 0 HB3 TYR B 16 8.874 -19.250 -5.989 1.00 0.00 H new ATOM 0 HD1 TYR B 16 7.609 -21.683 -5.378 1.00 0.00 H new ATOM 0 HD2 TYR B 16 5.743 -17.882 -6.176 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.548 -22.850 -6.130 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.670 -19.045 -6.902 1.00 0.00 H new ATOM 0 HH TYR B 16 2.674 -20.988 -7.262 1.00 0.00 H new ATOM 571 N LEU B 17 10.637 -20.482 -4.162 1.00 0.00 N ATOM 572 CA LEU B 17 11.526 -21.645 -4.077 1.00 0.00 C ATOM 573 C LEU B 17 12.022 -21.922 -2.642 1.00 0.00 C ATOM 574 O LEU B 17 12.090 -23.085 -2.241 1.00 0.00 O ATOM 575 CB LEU B 17 12.713 -21.438 -5.034 1.00 0.00 C ATOM 576 CG LEU B 17 12.344 -21.477 -6.532 1.00 0.00 C ATOM 577 CD1 LEU B 17 13.545 -21.032 -7.368 1.00 0.00 C ATOM 578 CD2 LEU B 17 11.937 -22.878 -6.998 1.00 0.00 C ATOM 0 H LEU B 17 11.075 -19.676 -4.609 1.00 0.00 H new ATOM 0 HA LEU B 17 10.954 -22.525 -4.371 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.178 -20.477 -4.813 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.460 -22.207 -4.837 1.00 0.00 H new ATOM 0 HG LEU B 17 11.495 -20.807 -6.666 1.00 0.00 H new ATOM 0 HD11 LEU B 17 13.283 -21.060 -8.426 1.00 0.00 H new ATOM 0 HD12 LEU B 17 13.825 -20.016 -7.091 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.385 -21.703 -7.184 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.687 -22.850 -8.059 1.00 0.00 H new ATOM 0 HD22 LEU B 17 12.764 -23.569 -6.838 1.00 0.00 H new ATOM 0 HD23 LEU B 17 11.069 -23.213 -6.430 1.00 0.00 H new ATOM 590 N VAL B 18 12.320 -20.885 -1.851 1.00 0.00 N ATOM 591 CA VAL B 18 12.761 -21.033 -0.447 1.00 0.00 C ATOM 592 C VAL B 18 11.603 -21.448 0.473 1.00 0.00 C ATOM 593 O VAL B 18 11.782 -22.288 1.354 1.00 0.00 O ATOM 594 CB VAL B 18 13.474 -19.747 0.040 1.00 0.00 C ATOM 595 CG1 VAL B 18 13.710 -19.750 1.552 1.00 0.00 C ATOM 596 CG2 VAL B 18 14.852 -19.633 -0.628 1.00 0.00 C ATOM 0 H VAL B 18 12.264 -19.915 -2.161 1.00 0.00 H new ATOM 0 HA VAL B 18 13.488 -21.844 -0.403 1.00 0.00 H new ATOM 0 HB VAL B 18 12.823 -18.913 -0.223 1.00 0.00 H new ATOM 0 HG11 VAL B 18 14.212 -18.828 1.844 1.00 0.00 H new ATOM 0 HG12 VAL B 18 12.753 -19.821 2.069 1.00 0.00 H new ATOM 0 HG13 VAL B 18 14.333 -20.603 1.821 1.00 0.00 H new ATOM 0 HG21 VAL B 18 15.350 -18.727 -0.283 1.00 0.00 H new ATOM 0 HG22 VAL B 18 15.456 -20.502 -0.366 1.00 0.00 H new ATOM 0 HG23 VAL B 18 14.729 -19.589 -1.710 1.00 0.00 H new ATOM 606 N CYS B 19 10.403 -20.912 0.242 1.00 0.00 N ATOM 607 CA CYS B 19 9.185 -21.261 0.982 1.00 0.00 C ATOM 608 C CYS B 19 8.559 -22.587 0.524 1.00 0.00 C ATOM 609 O CYS B 19 7.829 -23.221 1.282 1.00 0.00 O ATOM 610 CB CYS B 19 8.203 -20.093 0.818 1.00 0.00 C ATOM 611 SG CYS B 19 6.801 -20.050 1.965 1.00 0.00 S ATOM 0 H CYS B 19 10.246 -20.208 -0.479 1.00 0.00 H new ATOM 0 HA CYS B 19 9.436 -21.418 2.031 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.759 -19.162 0.924 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.811 -20.116 -0.199 1.00 0.00 H new ATOM 616 N GLY B 20 8.831 -23.015 -0.711 1.00 0.00 N ATOM 617 CA GLY B 20 8.317 -24.269 -1.281 1.00 0.00 C ATOM 618 C GLY B 20 6.790 -24.282 -1.434 1.00 0.00 C ATOM 619 O GLY B 20 6.152 -25.318 -1.249 1.00 0.00 O ATOM 0 H GLY B 20 9.424 -22.493 -1.356 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.775 -24.432 -2.257 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.619 -25.101 -0.644 1.00 0.00 H new ATOM 623 N GLU B 21 6.198 -23.113 -1.707 1.00 0.00 N ATOM 624 CA GLU B 21 4.745 -22.862 -1.738 1.00 0.00 C ATOM 625 C GLU B 21 4.000 -23.172 -0.411 1.00 0.00 C ATOM 626 O GLU B 21 2.787 -23.391 -0.396 1.00 0.00 O ATOM 627 CB GLU B 21 4.121 -23.524 -2.987 1.00 0.00 C ATOM 628 CG GLU B 21 2.924 -22.730 -3.539 1.00 0.00 C ATOM 629 CD GLU B 21 2.201 -23.447 -4.702 1.00 0.00 C ATOM 630 OE1 GLU B 21 2.784 -24.339 -5.366 1.00 0.00 O ATOM 631 OE2 GLU B 21 1.030 -23.089 -4.974 1.00 0.00 O ATOM 0 H GLU B 21 6.740 -22.276 -1.923 1.00 0.00 H new ATOM 0 HA GLU B 21 4.608 -21.784 -1.829 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.881 -23.616 -3.763 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.798 -24.534 -2.736 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.212 -22.551 -2.733 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.270 -21.755 -3.881 1.00 0.00 H new ATOM 638 N ARG B 22 4.704 -23.152 0.735 1.00 0.00 N ATOM 639 CA ARG B 22 4.121 -23.296 2.088 1.00 0.00 C ATOM 640 C ARG B 22 3.198 -22.124 2.472 1.00 0.00 C ATOM 641 O ARG B 22 2.260 -22.303 3.249 1.00 0.00 O ATOM 642 CB ARG B 22 5.287 -23.487 3.076 1.00 0.00 C ATOM 643 CG ARG B 22 4.900 -23.841 4.520 1.00 0.00 C ATOM 644 CD ARG B 22 5.346 -22.790 5.542 1.00 0.00 C ATOM 645 NE ARG B 22 4.641 -21.503 5.393 1.00 0.00 N ATOM 646 CZ ARG B 22 3.568 -21.097 6.049 1.00 0.00 C ATOM 647 NH1 ARG B 22 2.911 -21.836 6.896 1.00 0.00 N ATOM 648 NH2 ARG B 22 3.113 -19.895 5.890 1.00 0.00 N ATOM 0 H ARG B 22 5.717 -23.033 0.750 1.00 0.00 H new ATOM 0 HA ARG B 22 3.466 -24.167 2.116 1.00 0.00 H new ATOM 0 HB2 ARG B 22 5.936 -24.274 2.692 1.00 0.00 H new ATOM 0 HB3 ARG B 22 5.875 -22.569 3.094 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.818 -23.960 4.580 1.00 0.00 H new ATOM 0 HG3 ARG B 22 5.341 -24.803 4.782 1.00 0.00 H new ATOM 0 HD2 ARG B 22 5.178 -23.175 6.548 1.00 0.00 H new ATOM 0 HD3 ARG B 22 6.418 -22.624 5.439 1.00 0.00 H new ATOM 0 HE ARG B 22 5.025 -20.853 4.707 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.218 -22.790 7.086 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.089 -21.461 7.370 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.584 -19.252 5.254 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.284 -19.592 6.401 1.00 0.00 H new ATOM 662 N GLY B 23 3.445 -20.945 1.896 1.00 0.00 N ATOM 663 CA GLY B 23 2.663 -19.712 2.050 1.00 0.00 C ATOM 664 C GLY B 23 3.527 -18.541 2.529 1.00 0.00 C ATOM 665 O GLY B 23 4.150 -18.622 3.589 1.00 0.00 O ATOM 0 H GLY B 23 4.242 -20.816 1.273 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.200 -19.455 1.097 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.855 -19.882 2.762 1.00 0.00 H new ATOM 669 N PHE B 24 3.568 -17.459 1.751 1.00 0.00 N ATOM 670 CA PHE B 24 4.362 -16.253 2.011 1.00 0.00 C ATOM 671 C PHE B 24 3.585 -14.986 1.633 1.00 0.00 C ATOM 672 O PHE B 24 2.637 -15.051 0.852 1.00 0.00 O ATOM 673 CB PHE B 24 5.701 -16.345 1.257 1.00 0.00 C ATOM 674 CG PHE B 24 5.611 -16.500 -0.252 1.00 0.00 C ATOM 675 CD1 PHE B 24 5.485 -17.778 -0.832 1.00 0.00 C ATOM 676 CD2 PHE B 24 5.717 -15.369 -1.087 1.00 0.00 C ATOM 677 CE1 PHE B 24 5.471 -17.927 -2.231 1.00 0.00 C ATOM 678 CE2 PHE B 24 5.747 -15.522 -2.484 1.00 0.00 C ATOM 679 CZ PHE B 24 5.621 -16.799 -3.054 1.00 0.00 C ATOM 0 H PHE B 24 3.028 -17.394 0.888 1.00 0.00 H new ATOM 0 HA PHE B 24 4.570 -16.188 3.079 1.00 0.00 H new ATOM 0 HB2 PHE B 24 6.280 -15.448 1.475 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.261 -17.191 1.656 1.00 0.00 H new ATOM 0 HD1 PHE B 24 5.399 -18.649 -0.199 1.00 0.00 H new ATOM 0 HD2 PHE B 24 5.775 -14.382 -0.652 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.345 -18.906 -2.670 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.867 -14.657 -3.119 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.639 -16.914 -4.128 1.00 0.00 H new