USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 304 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.0923 X(o=-0.092,f=-0.58) USER MOD Single : A 8 THR OG1 : rot 57:sc= 0.042 USER MOD Single : A 9 SER OG : rot 126:sc= 0.282 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 18 ASN : amide:sc=-0.00205 X(o=-0.0021,f=-0.0092) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.393 K(o=-0.39,f=-1.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.132 2.079 8.088 1.00 0.00 N ATOM 11 CA ILE A 2 -0.476 1.919 6.647 1.00 0.00 C ATOM 12 C ILE A 2 -1.234 0.605 6.449 1.00 0.00 C ATOM 13 O ILE A 2 -1.984 0.446 5.506 1.00 0.00 O ATOM 14 CB ILE A 2 0.806 1.902 5.813 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.446 1.801 4.329 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.662 0.698 6.211 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.719 1.601 3.504 1.00 0.00 C ATOM 0 HA ILE A 2 -1.102 2.752 6.328 1.00 0.00 H new ATOM 0 HB ILE A 2 1.366 2.820 5.992 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.239 0.969 4.167 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.070 2.706 4.007 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.575 0.688 5.616 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.919 0.768 7.268 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.103 -0.221 6.033 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.460 1.529 2.448 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.389 2.447 3.657 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.216 0.684 3.819 1.00 0.00 H new ATOM 29 N VAL A 3 -1.051 -0.336 7.335 1.00 0.00 N ATOM 30 CA VAL A 3 -1.766 -1.636 7.200 1.00 0.00 C ATOM 31 C VAL A 3 -3.105 -1.553 7.933 1.00 0.00 C ATOM 32 O VAL A 3 -4.088 -2.137 7.520 1.00 0.00 O ATOM 33 CB VAL A 3 -0.918 -2.753 7.810 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.578 -4.105 7.533 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.480 -2.731 7.186 1.00 0.00 C ATOM 0 H VAL A 3 -0.437 -0.260 8.146 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.939 -1.850 6.145 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.839 -2.601 8.886 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.973 -4.901 7.968 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.573 -4.122 7.977 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.658 -4.257 6.457 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.085 -3.527 7.620 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.400 -2.882 6.109 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.951 -1.768 7.383 1.00 0.00 H new ATOM 45 N GLU A 4 -3.151 -0.833 9.019 1.00 0.00 N ATOM 46 CA GLU A 4 -4.427 -0.708 9.782 1.00 0.00 C ATOM 47 C GLU A 4 -5.268 0.424 9.187 1.00 0.00 C ATOM 48 O GLU A 4 -6.477 0.438 9.302 1.00 0.00 O ATOM 49 CB GLU A 4 -4.117 -0.398 11.247 1.00 0.00 C ATOM 50 CG GLU A 4 -4.764 -1.458 12.142 1.00 0.00 C ATOM 51 CD GLU A 4 -4.096 -1.445 13.518 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.500 -0.643 14.344 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.191 -2.237 13.723 1.00 0.00 O ATOM 0 H GLU A 4 -2.359 -0.324 9.413 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.982 -1.644 9.719 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.039 -0.382 11.406 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.493 0.592 11.508 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.831 -1.261 12.243 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.663 -2.443 11.687 1.00 0.00 H new ATOM 60 N GLN A 5 -4.636 1.377 8.556 1.00 0.00 N ATOM 61 CA GLN A 5 -5.398 2.512 7.958 1.00 0.00 C ATOM 62 C GLN A 5 -5.887 2.127 6.559 1.00 0.00 C ATOM 63 O GLN A 5 -6.577 2.883 5.905 1.00 0.00 O ATOM 64 CB GLN A 5 -4.486 3.738 7.857 1.00 0.00 C ATOM 65 CG GLN A 5 -5.284 4.928 7.321 1.00 0.00 C ATOM 66 CD GLN A 5 -4.735 6.224 7.922 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.534 6.315 9.118 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.483 7.237 7.140 1.00 0.00 N ATOM 0 H GLN A 5 -3.625 1.419 8.429 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.256 2.743 8.589 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.071 3.977 8.836 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.645 3.525 7.198 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.219 4.963 6.234 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.338 4.816 7.574 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.651 7.161 6.137 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.117 8.105 7.532 1.00 0.00 H new ATOM 77 N CYS A 6 -5.532 0.962 6.091 1.00 0.00 N ATOM 78 CA CYS A 6 -5.979 0.540 4.732 1.00 0.00 C ATOM 79 C CYS A 6 -6.694 -0.810 4.813 1.00 0.00 C ATOM 80 O CYS A 6 -7.531 -1.129 3.992 1.00 0.00 O ATOM 81 CB CYS A 6 -4.761 0.416 3.813 1.00 0.00 C ATOM 82 SG CYS A 6 -4.230 2.066 3.290 1.00 0.00 S ATOM 0 H CYS A 6 -4.953 0.285 6.589 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.667 1.286 4.333 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.949 -0.091 4.334 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.009 -0.191 2.942 1.00 0.00 H new ATOM 87 N CYS A 7 -6.372 -1.608 5.794 1.00 0.00 N ATOM 88 CA CYS A 7 -7.035 -2.937 5.920 1.00 0.00 C ATOM 89 C CYS A 7 -8.476 -2.748 6.399 1.00 0.00 C ATOM 90 O CYS A 7 -9.350 -3.531 6.088 1.00 0.00 O ATOM 91 CB CYS A 7 -6.265 -3.795 6.927 1.00 0.00 C ATOM 92 SG CYS A 7 -7.226 -5.280 7.320 1.00 0.00 S ATOM 0 H CYS A 7 -5.680 -1.398 6.513 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.042 -3.434 4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.296 -4.075 6.515 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.072 -3.223 7.835 1.00 0.00 H new ATOM 97 N THR A 8 -8.731 -1.715 7.155 1.00 0.00 N ATOM 98 CA THR A 8 -10.117 -1.483 7.650 1.00 0.00 C ATOM 99 C THR A 8 -10.707 -0.249 6.964 1.00 0.00 C ATOM 100 O THR A 8 -11.877 0.048 7.101 1.00 0.00 O ATOM 101 CB THR A 8 -10.088 -1.262 9.164 1.00 0.00 C ATOM 102 OG1 THR A 8 -8.794 -0.824 9.553 1.00 0.00 O ATOM 103 CG2 THR A 8 -10.423 -2.573 9.877 1.00 0.00 C ATOM 0 H THR A 8 -8.042 -1.024 7.450 1.00 0.00 H new ATOM 0 HA THR A 8 -10.733 -2.353 7.422 1.00 0.00 H new ATOM 0 HB THR A 8 -10.823 -0.505 9.436 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.564 -0.007 9.063 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.402 -2.416 10.955 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.417 -2.906 9.578 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.689 -3.332 9.607 1.00 0.00 H new ATOM 111 N SER A 9 -9.907 0.472 6.225 1.00 0.00 N ATOM 112 CA SER A 9 -10.425 1.684 5.531 1.00 0.00 C ATOM 113 C SER A 9 -10.036 1.627 4.051 1.00 0.00 C ATOM 114 O SER A 9 -8.904 1.349 3.710 1.00 0.00 O ATOM 115 CB SER A 9 -9.822 2.935 6.169 1.00 0.00 C ATOM 116 OG SER A 9 -8.841 2.550 7.124 1.00 0.00 O ATOM 0 H SER A 9 -8.918 0.273 6.073 1.00 0.00 H new ATOM 0 HA SER A 9 -11.511 1.719 5.622 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.372 3.567 5.403 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.603 3.524 6.650 1.00 0.00 H new ATOM 0 HG SER A 9 -7.993 2.998 6.921 1.00 0.00 H new ATOM 122 N ILE A 10 -10.965 1.886 3.171 1.00 0.00 N ATOM 123 CA ILE A 10 -10.644 1.844 1.716 1.00 0.00 C ATOM 124 C ILE A 10 -9.751 3.030 1.357 1.00 0.00 C ATOM 125 O ILE A 10 -10.218 4.061 0.914 1.00 0.00 O ATOM 126 CB ILE A 10 -11.939 1.916 0.905 1.00 0.00 C ATOM 127 CG1 ILE A 10 -12.968 0.958 1.508 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.655 1.514 -0.544 1.00 0.00 C ATOM 129 CD1 ILE A 10 -12.333 -0.421 1.699 1.00 0.00 C ATOM 0 H ILE A 10 -11.931 2.124 3.396 1.00 0.00 H new ATOM 0 HA ILE A 10 -10.123 0.915 1.486 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.330 2.933 0.929 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.322 1.343 2.465 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.837 0.882 0.854 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -12.577 1.565 -1.123 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.919 2.194 -0.973 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.266 0.496 -0.570 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -13.067 -1.103 2.129 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -12.001 -0.806 0.735 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.478 -0.338 2.370 1.00 0.00 H new ATOM 141 N CYS A 11 -8.467 2.893 1.542 1.00 0.00 N ATOM 142 CA CYS A 11 -7.543 4.012 1.210 1.00 0.00 C ATOM 143 C CYS A 11 -7.132 3.911 -0.259 1.00 0.00 C ATOM 144 O CYS A 11 -7.564 3.030 -0.976 1.00 0.00 O ATOM 145 CB CYS A 11 -6.298 3.923 2.096 1.00 0.00 C ATOM 146 SG CYS A 11 -5.346 2.450 1.651 1.00 0.00 S ATOM 0 H CYS A 11 -8.018 2.054 1.909 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.045 4.964 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.686 4.816 1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.588 3.878 3.146 1.00 0.00 H new ATOM 151 N SER A 12 -6.300 4.806 -0.714 1.00 0.00 N ATOM 152 CA SER A 12 -5.864 4.759 -2.138 1.00 0.00 C ATOM 153 C SER A 12 -4.363 4.463 -2.199 1.00 0.00 C ATOM 154 O SER A 12 -3.741 4.152 -1.203 1.00 0.00 O ATOM 155 CB SER A 12 -6.147 6.107 -2.802 1.00 0.00 C ATOM 156 OG SER A 12 -5.683 7.154 -1.958 1.00 0.00 O ATOM 0 H SER A 12 -5.903 5.567 -0.163 1.00 0.00 H new ATOM 0 HA SER A 12 -6.411 3.975 -2.662 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.651 6.159 -3.771 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.216 6.218 -2.984 1.00 0.00 H new ATOM 0 HG SER A 12 -5.862 8.019 -2.382 1.00 0.00 H new ATOM 162 N LEU A 13 -3.777 4.560 -3.361 1.00 0.00 N ATOM 163 CA LEU A 13 -2.318 4.286 -3.487 1.00 0.00 C ATOM 164 C LEU A 13 -1.516 5.517 -3.051 1.00 0.00 C ATOM 165 O LEU A 13 -0.324 5.597 -3.270 1.00 0.00 O ATOM 166 CB LEU A 13 -1.988 3.951 -4.943 1.00 0.00 C ATOM 167 CG LEU A 13 -1.882 2.433 -5.104 1.00 0.00 C ATOM 168 CD1 LEU A 13 -2.994 1.938 -6.031 1.00 0.00 C ATOM 169 CD2 LEU A 13 -0.520 2.079 -5.706 1.00 0.00 C ATOM 0 H LEU A 13 -4.246 4.817 -4.229 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.054 3.443 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.761 4.345 -5.603 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.050 4.425 -5.233 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.984 1.956 -4.129 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.918 0.857 -6.145 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.964 2.190 -5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.893 2.414 -7.006 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.443 0.998 -5.821 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.418 2.556 -6.681 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.272 2.431 -5.045 1.00 0.00 H new ATOM 181 N TYR A 14 -2.156 6.479 -2.442 1.00 0.00 N ATOM 182 CA TYR A 14 -1.420 7.699 -2.001 1.00 0.00 C ATOM 183 C TYR A 14 -0.462 7.335 -0.862 1.00 0.00 C ATOM 184 O TYR A 14 0.738 7.488 -0.975 1.00 0.00 O ATOM 185 CB TYR A 14 -2.421 8.748 -1.511 1.00 0.00 C ATOM 186 CG TYR A 14 -2.067 10.093 -2.099 1.00 0.00 C ATOM 187 CD1 TYR A 14 -2.135 10.291 -3.483 1.00 0.00 C ATOM 188 CD2 TYR A 14 -1.670 11.141 -1.261 1.00 0.00 C ATOM 189 CE1 TYR A 14 -1.805 11.536 -4.031 1.00 0.00 C ATOM 190 CE2 TYR A 14 -1.339 12.387 -1.808 1.00 0.00 C ATOM 191 CZ TYR A 14 -1.407 12.584 -3.192 1.00 0.00 C ATOM 192 OH TYR A 14 -1.078 13.812 -3.731 1.00 0.00 O ATOM 0 H TYR A 14 -3.154 6.473 -2.231 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.851 8.103 -2.838 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.432 8.466 -1.803 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.407 8.800 -0.422 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.443 9.482 -4.129 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.619 10.989 -0.193 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.857 11.688 -5.099 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.031 13.196 -1.162 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.825 14.428 -3.012 1.00 0.00 H new ATOM 202 N GLN A 15 -0.983 6.857 0.235 1.00 0.00 N ATOM 203 CA GLN A 15 -0.106 6.484 1.382 1.00 0.00 C ATOM 204 C GLN A 15 0.732 5.260 1.008 1.00 0.00 C ATOM 205 O GLN A 15 1.710 4.942 1.654 1.00 0.00 O ATOM 206 CB GLN A 15 -0.977 6.152 2.595 1.00 0.00 C ATOM 207 CG GLN A 15 -0.387 6.802 3.848 1.00 0.00 C ATOM 208 CD GLN A 15 -1.254 6.453 5.059 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.143 5.629 4.966 1.00 0.00 O ATOM 210 NE2 GLN A 15 -1.034 7.047 6.199 1.00 0.00 N ATOM 0 H GLN A 15 -1.981 6.708 0.387 1.00 0.00 H new ATOM 0 HA GLN A 15 0.556 7.316 1.622 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.994 6.509 2.433 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.036 5.072 2.728 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.634 6.453 4.005 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.339 7.884 3.721 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.288 7.739 6.278 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.608 6.820 7.011 1.00 0.00 H new ATOM 219 N LEU A 16 0.351 4.570 -0.030 1.00 0.00 N ATOM 220 CA LEU A 16 1.114 3.364 -0.452 1.00 0.00 C ATOM 221 C LEU A 16 2.401 3.793 -1.160 1.00 0.00 C ATOM 222 O LEU A 16 3.469 3.283 -0.892 1.00 0.00 O ATOM 223 CB LEU A 16 0.248 2.544 -1.409 1.00 0.00 C ATOM 224 CG LEU A 16 0.692 1.084 -1.397 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.149 0.397 -0.142 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.137 0.389 -2.642 1.00 0.00 C ATOM 0 H LEU A 16 -0.461 4.791 -0.607 1.00 0.00 H new ATOM 0 HA LEU A 16 1.372 2.763 0.420 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.800 2.616 -1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.326 2.948 -2.419 1.00 0.00 H new ATOM 0 HG LEU A 16 1.780 1.026 -1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.466 -0.646 -0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.534 0.901 0.744 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.940 0.446 -0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.448 -0.656 -2.645 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.952 0.444 -2.634 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.519 0.883 -3.535 1.00 0.00 H new ATOM 238 N GLU A 17 2.315 4.731 -2.060 1.00 0.00 N ATOM 239 CA GLU A 17 3.540 5.185 -2.777 1.00 0.00 C ATOM 240 C GLU A 17 4.262 6.246 -1.943 1.00 0.00 C ATOM 241 O GLU A 17 5.138 6.936 -2.424 1.00 0.00 O ATOM 242 CB GLU A 17 3.149 5.778 -4.132 1.00 0.00 C ATOM 243 CG GLU A 17 2.423 7.104 -3.917 1.00 0.00 C ATOM 244 CD GLU A 17 2.257 7.821 -5.259 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.260 8.250 -5.807 1.00 0.00 O ATOM 246 OE2 GLU A 17 1.132 7.928 -5.715 1.00 0.00 O ATOM 0 H GLU A 17 1.452 5.203 -2.330 1.00 0.00 H new ATOM 0 HA GLU A 17 4.204 4.334 -2.931 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.038 5.933 -4.743 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.507 5.083 -4.673 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.447 6.927 -3.465 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.986 7.731 -3.225 1.00 0.00 H new ATOM 253 N ASN A 18 3.916 6.372 -0.690 1.00 0.00 N ATOM 254 CA ASN A 18 4.597 7.373 0.175 1.00 0.00 C ATOM 255 C ASN A 18 5.713 6.661 0.928 1.00 0.00 C ATOM 256 O ASN A 18 6.709 7.248 1.301 1.00 0.00 O ATOM 257 CB ASN A 18 3.594 7.963 1.167 1.00 0.00 C ATOM 258 CG ASN A 18 4.336 8.801 2.210 1.00 0.00 C ATOM 259 OD1 ASN A 18 5.107 9.675 1.867 1.00 0.00 O ATOM 260 ND2 ASN A 18 4.135 8.570 3.479 1.00 0.00 N ATOM 0 H ASN A 18 3.190 5.823 -0.229 1.00 0.00 H new ATOM 0 HA ASN A 18 5.006 8.183 -0.428 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.867 8.581 0.640 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.038 7.163 1.657 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.625 9.123 4.182 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.488 7.836 3.768 1.00 0.00 H new ATOM 267 N TYR A 19 5.546 5.388 1.137 1.00 0.00 N ATOM 268 CA TYR A 19 6.581 4.598 1.848 1.00 0.00 C ATOM 269 C TYR A 19 7.638 4.154 0.836 1.00 0.00 C ATOM 270 O TYR A 19 8.737 3.777 1.189 1.00 0.00 O ATOM 271 CB TYR A 19 5.919 3.370 2.474 1.00 0.00 C ATOM 272 CG TYR A 19 5.015 3.804 3.603 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.563 4.168 4.839 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.628 3.843 3.413 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.724 4.570 5.886 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.789 4.245 4.459 1.00 0.00 C ATOM 277 CZ TYR A 19 3.337 4.609 5.695 1.00 0.00 C ATOM 278 OH TYR A 19 2.510 5.006 6.726 1.00 0.00 O ATOM 0 H TYR A 19 4.727 4.857 0.842 1.00 0.00 H new ATOM 0 HA TYR A 19 7.050 5.197 2.629 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.344 2.830 1.721 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.680 2.684 2.847 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.633 4.139 4.985 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.206 3.563 2.459 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.146 4.850 6.840 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.719 4.274 4.313 1.00 0.00 H new ATOM 0 HH TYR A 19 1.577 4.977 6.427 1.00 0.00 H new ATOM 288 N CYS A 20 7.305 4.202 -0.426 1.00 0.00 N ATOM 289 CA CYS A 20 8.273 3.791 -1.478 1.00 0.00 C ATOM 290 C CYS A 20 9.180 4.977 -1.820 1.00 0.00 C ATOM 291 O CYS A 20 8.856 6.116 -1.548 1.00 0.00 O ATOM 292 CB CYS A 20 7.501 3.355 -2.729 1.00 0.00 C ATOM 293 SG CYS A 20 8.638 3.195 -4.128 1.00 0.00 S ATOM 0 H CYS A 20 6.397 4.511 -0.773 1.00 0.00 H new ATOM 0 HA CYS A 20 8.882 2.961 -1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.000 2.404 -2.545 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.725 4.084 -2.961 1.00 0.00 H new ATOM 298 N ASN A 21 10.311 4.719 -2.415 1.00 0.00 N ATOM 299 CA ASN A 21 11.235 5.831 -2.773 1.00 0.00 C ATOM 300 C ASN A 21 10.529 6.789 -3.734 1.00 0.00 C ATOM 301 O ASN A 21 9.465 6.436 -4.215 1.00 0.00 O ATOM 302 CB ASN A 21 12.483 5.258 -3.449 1.00 0.00 C ATOM 303 CG ASN A 21 13.702 6.094 -3.056 1.00 0.00 C ATOM 304 OD1 ASN A 21 14.544 5.646 -2.303 1.00 0.00 O ATOM 305 ND2 ASN A 21 13.833 7.300 -3.537 1.00 0.00 N ATOM 0 H ASN A 21 10.636 3.786 -2.669 1.00 0.00 H new ATOM 0 HA ASN A 21 11.525 6.369 -1.871 1.00 0.00 H new ATOM 0 HB2 ASN A 21 12.628 4.220 -3.150 1.00 0.00 H new ATOM 0 HB3 ASN A 21 12.358 5.263 -4.532 1.00 0.00 H new ATOM 0 HD21 ASN A 21 14.642 7.866 -3.281 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.127 7.676 -4.169 1.00 0.00 H new ATOM 377 N HIS B 5 -9.268 -3.523 -0.611 1.00 0.00 N ATOM 378 CA HIS B 5 -8.461 -3.254 0.611 1.00 0.00 C ATOM 379 C HIS B 5 -7.407 -4.349 0.777 1.00 0.00 C ATOM 380 O HIS B 5 -7.525 -5.428 0.229 1.00 0.00 O ATOM 381 CB HIS B 5 -9.379 -3.235 1.834 1.00 0.00 C ATOM 382 CG HIS B 5 -9.929 -4.615 2.075 1.00 0.00 C ATOM 383 ND1 HIS B 5 -10.729 -5.265 1.147 1.00 0.00 N ATOM 384 CD2 HIS B 5 -9.804 -5.479 3.133 1.00 0.00 C ATOM 385 CE1 HIS B 5 -11.051 -6.465 1.661 1.00 0.00 C ATOM 386 NE2 HIS B 5 -10.515 -6.647 2.871 1.00 0.00 N ATOM 0 HA HIS B 5 -7.966 -2.288 0.515 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.827 -2.895 2.710 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -10.195 -2.530 1.678 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -11.020 -4.899 0.240 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -9.240 -5.283 4.033 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -11.668 -7.194 1.157 1.00 0.00 H new ATOM 394 N LEU B 6 -6.375 -4.082 1.528 1.00 0.00 N ATOM 395 CA LEU B 6 -5.311 -5.105 1.730 1.00 0.00 C ATOM 396 C LEU B 6 -5.143 -5.373 3.226 1.00 0.00 C ATOM 397 O LEU B 6 -5.496 -4.558 4.055 1.00 0.00 O ATOM 398 CB LEU B 6 -3.988 -4.591 1.153 1.00 0.00 C ATOM 399 CG LEU B 6 -4.266 -3.666 -0.035 1.00 0.00 C ATOM 400 CD1 LEU B 6 -2.975 -2.949 -0.435 1.00 0.00 C ATOM 401 CD2 LEU B 6 -4.776 -4.495 -1.216 1.00 0.00 C ATOM 0 H LEU B 6 -6.222 -3.197 2.012 1.00 0.00 H new ATOM 0 HA LEU B 6 -5.593 -6.027 1.222 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.430 -4.055 1.920 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -3.369 -5.430 0.836 1.00 0.00 H new ATOM 0 HG LEU B 6 -5.019 -2.929 0.245 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.172 -2.290 -1.281 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.610 -2.360 0.407 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.222 -3.685 -0.716 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.975 -3.838 -2.063 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -4.022 -5.231 -1.496 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -5.695 -5.007 -0.931 1.00 0.00 H new ATOM 413 N CYS B 7 -4.608 -6.509 3.582 1.00 0.00 N ATOM 414 CA CYS B 7 -4.422 -6.820 5.027 1.00 0.00 C ATOM 415 C CYS B 7 -3.365 -7.914 5.189 1.00 0.00 C ATOM 416 O CYS B 7 -3.618 -9.077 4.941 1.00 0.00 O ATOM 417 CB CYS B 7 -5.747 -7.299 5.621 1.00 0.00 C ATOM 418 SG CYS B 7 -5.860 -6.767 7.348 1.00 0.00 S ATOM 0 H CYS B 7 -4.293 -7.233 2.937 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.093 -5.921 5.548 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -6.582 -6.894 5.049 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.815 -8.385 5.558 1.00 0.00 H new ATOM 423 N GLY B 8 -2.183 -7.552 5.605 1.00 0.00 N ATOM 424 CA GLY B 8 -1.111 -8.570 5.786 1.00 0.00 C ATOM 425 C GLY B 8 -0.841 -9.274 4.455 1.00 0.00 C ATOM 426 O GLY B 8 -1.699 -9.940 3.912 1.00 0.00 O ATOM 0 H GLY B 8 -1.913 -6.594 5.828 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.200 -8.093 6.148 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.411 -9.298 6.540 1.00 0.00 H new ATOM 430 N SER B 9 0.345 -9.129 3.929 1.00 0.00 N ATOM 431 CA SER B 9 0.675 -9.789 2.632 1.00 0.00 C ATOM 432 C SER B 9 0.056 -8.992 1.482 1.00 0.00 C ATOM 433 O SER B 9 0.734 -8.256 0.792 1.00 0.00 O ATOM 434 CB SER B 9 0.119 -11.214 2.628 1.00 0.00 C ATOM 435 OG SER B 9 1.155 -12.126 2.280 1.00 0.00 O ATOM 0 H SER B 9 1.101 -8.582 4.341 1.00 0.00 H new ATOM 0 HA SER B 9 1.757 -9.824 2.506 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.283 -11.462 3.610 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.704 -11.293 1.917 1.00 0.00 H new ATOM 0 HG SER B 9 0.800 -13.039 2.279 1.00 0.00 H new ATOM 441 N GLU B 10 -1.223 -9.138 1.266 1.00 0.00 N ATOM 442 CA GLU B 10 -1.884 -8.391 0.155 1.00 0.00 C ATOM 443 C GLU B 10 -1.367 -6.952 0.132 1.00 0.00 C ATOM 444 O GLU B 10 -1.162 -6.373 -0.916 1.00 0.00 O ATOM 445 CB GLU B 10 -3.414 -8.368 0.331 1.00 0.00 C ATOM 446 CG GLU B 10 -3.845 -9.129 1.589 1.00 0.00 C ATOM 447 CD GLU B 10 -5.360 -9.010 1.765 1.00 0.00 C ATOM 448 OE1 GLU B 10 -6.027 -8.703 0.791 1.00 0.00 O ATOM 449 OE2 GLU B 10 -5.827 -9.230 2.870 1.00 0.00 O ATOM 0 H GLU B 10 -1.840 -9.742 1.810 1.00 0.00 H new ATOM 0 HA GLU B 10 -1.648 -8.897 -0.781 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -3.759 -7.336 0.393 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -3.889 -8.811 -0.544 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -3.559 -10.178 1.508 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -3.334 -8.726 2.463 1.00 0.00 H new ATOM 456 N LEU B 11 -1.150 -6.369 1.281 1.00 0.00 N ATOM 457 CA LEU B 11 -0.642 -4.969 1.321 1.00 0.00 C ATOM 458 C LEU B 11 0.772 -4.928 0.741 1.00 0.00 C ATOM 459 O LEU B 11 1.083 -4.118 -0.109 1.00 0.00 O ATOM 460 CB LEU B 11 -0.618 -4.476 2.767 1.00 0.00 C ATOM 461 CG LEU B 11 -1.054 -3.012 2.816 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.800 -2.449 4.215 1.00 0.00 C ATOM 463 CD2 LEU B 11 -0.255 -2.208 1.788 1.00 0.00 C ATOM 0 H LEU B 11 -1.303 -6.802 2.192 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.296 -4.326 0.732 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.282 -5.085 3.381 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.385 -4.582 3.181 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.117 -2.942 2.586 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.111 -1.405 4.249 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.370 -3.022 4.947 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.263 -2.519 4.448 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.565 -1.164 1.822 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.808 -2.278 2.018 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.438 -2.608 0.791 1.00 0.00 H new ATOM 475 N VAL B 12 1.633 -5.796 1.196 1.00 0.00 N ATOM 476 CA VAL B 12 3.028 -5.810 0.672 1.00 0.00 C ATOM 477 C VAL B 12 2.997 -5.965 -0.853 1.00 0.00 C ATOM 478 O VAL B 12 3.922 -5.584 -1.542 1.00 0.00 O ATOM 479 CB VAL B 12 3.807 -6.964 1.343 1.00 0.00 C ATOM 480 CG1 VAL B 12 4.304 -7.987 0.311 1.00 0.00 C ATOM 481 CG2 VAL B 12 5.012 -6.380 2.079 1.00 0.00 C ATOM 0 H VAL B 12 1.431 -6.497 1.909 1.00 0.00 H new ATOM 0 HA VAL B 12 3.534 -4.873 0.905 1.00 0.00 H new ATOM 0 HB VAL B 12 3.135 -7.475 2.033 1.00 0.00 H new ATOM 0 HG11 VAL B 12 4.847 -8.783 0.820 1.00 0.00 H new ATOM 0 HG12 VAL B 12 3.452 -8.411 -0.220 1.00 0.00 H new ATOM 0 HG13 VAL B 12 4.966 -7.494 -0.400 1.00 0.00 H new ATOM 0 HG21 VAL B 12 5.571 -7.184 2.557 1.00 0.00 H new ATOM 0 HG22 VAL B 12 5.657 -5.863 1.368 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.669 -5.676 2.837 1.00 0.00 H new ATOM 491 N GLU B 13 1.947 -6.527 -1.383 1.00 0.00 N ATOM 492 CA GLU B 13 1.874 -6.705 -2.859 1.00 0.00 C ATOM 493 C GLU B 13 1.592 -5.357 -3.525 1.00 0.00 C ATOM 494 O GLU B 13 2.127 -5.047 -4.570 1.00 0.00 O ATOM 495 CB GLU B 13 0.757 -7.693 -3.201 1.00 0.00 C ATOM 496 CG GLU B 13 1.123 -9.080 -2.668 1.00 0.00 C ATOM 497 CD GLU B 13 1.275 -10.054 -3.838 1.00 0.00 C ATOM 498 OE1 GLU B 13 1.540 -9.593 -4.937 1.00 0.00 O ATOM 499 OE2 GLU B 13 1.123 -11.243 -3.616 1.00 0.00 O ATOM 0 H GLU B 13 1.140 -6.869 -0.861 1.00 0.00 H new ATOM 0 HA GLU B 13 2.824 -7.095 -3.224 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.184 -7.360 -2.764 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.610 -7.733 -4.280 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.052 -9.029 -2.100 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.351 -9.434 -1.985 1.00 0.00 H new ATOM 506 N ALA B 14 0.761 -4.548 -2.926 1.00 0.00 N ATOM 507 CA ALA B 14 0.456 -3.219 -3.526 1.00 0.00 C ATOM 508 C ALA B 14 1.728 -2.374 -3.540 1.00 0.00 C ATOM 509 O ALA B 14 2.094 -1.796 -4.544 1.00 0.00 O ATOM 510 CB ALA B 14 -0.609 -2.511 -2.687 1.00 0.00 C ATOM 0 H ALA B 14 0.281 -4.750 -2.049 1.00 0.00 H new ATOM 0 HA ALA B 14 0.088 -3.353 -4.543 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -0.832 -1.539 -3.127 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -1.516 -3.115 -2.665 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.240 -2.374 -1.671 1.00 0.00 H new ATOM 516 N LEU B 15 2.402 -2.299 -2.426 1.00 0.00 N ATOM 517 CA LEU B 15 3.651 -1.494 -2.360 1.00 0.00 C ATOM 518 C LEU B 15 4.712 -2.132 -3.255 1.00 0.00 C ATOM 519 O LEU B 15 5.575 -1.461 -3.785 1.00 0.00 O ATOM 520 CB LEU B 15 4.136 -1.447 -0.911 1.00 0.00 C ATOM 521 CG LEU B 15 3.190 -0.559 -0.110 1.00 0.00 C ATOM 522 CD1 LEU B 15 3.101 -1.056 1.327 1.00 0.00 C ATOM 523 CD2 LEU B 15 3.714 0.873 -0.120 1.00 0.00 C ATOM 0 H LEU B 15 2.140 -2.763 -1.556 1.00 0.00 H new ATOM 0 HA LEU B 15 3.463 -0.478 -2.708 1.00 0.00 H new ATOM 0 HB2 LEU B 15 4.161 -2.451 -0.488 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.152 -1.056 -0.865 1.00 0.00 H new ATOM 0 HG LEU B 15 2.198 -0.592 -0.561 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.423 -0.416 1.892 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.725 -2.079 1.335 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.091 -1.029 1.783 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.040 1.511 0.452 1.00 0.00 H new ATOM 0 HD22 LEU B 15 4.707 0.900 0.328 1.00 0.00 H new ATOM 0 HD23 LEU B 15 3.770 1.233 -1.147 1.00 0.00 H new ATOM 535 N GLU B 16 4.644 -3.420 -3.444 1.00 0.00 N ATOM 536 CA GLU B 16 5.638 -4.089 -4.323 1.00 0.00 C ATOM 537 C GLU B 16 5.422 -3.602 -5.755 1.00 0.00 C ATOM 538 O GLU B 16 6.308 -3.658 -6.585 1.00 0.00 O ATOM 539 CB GLU B 16 5.444 -5.603 -4.261 1.00 0.00 C ATOM 540 CG GLU B 16 6.770 -6.300 -4.570 1.00 0.00 C ATOM 541 CD GLU B 16 6.600 -7.813 -4.426 1.00 0.00 C ATOM 542 OE1 GLU B 16 5.587 -8.226 -3.885 1.00 0.00 O ATOM 543 OE2 GLU B 16 7.485 -8.532 -4.858 1.00 0.00 O ATOM 0 H GLU B 16 3.945 -4.035 -3.028 1.00 0.00 H new ATOM 0 HA GLU B 16 6.649 -3.849 -3.994 1.00 0.00 H new ATOM 0 HB2 GLU B 16 5.089 -5.895 -3.272 1.00 0.00 H new ATOM 0 HB3 GLU B 16 4.683 -5.912 -4.977 1.00 0.00 H new ATOM 0 HG2 GLU B 16 7.094 -6.055 -5.581 1.00 0.00 H new ATOM 0 HG3 GLU B 16 7.546 -5.945 -3.892 1.00 0.00 H new ATOM 550 N LEU B 17 4.245 -3.116 -6.044 1.00 0.00 N ATOM 551 CA LEU B 17 3.959 -2.613 -7.415 1.00 0.00 C ATOM 552 C LEU B 17 4.419 -1.157 -7.522 1.00 0.00 C ATOM 553 O LEU B 17 5.157 -0.796 -8.417 1.00 0.00 O ATOM 554 CB LEU B 17 2.455 -2.698 -7.687 1.00 0.00 C ATOM 555 CG LEU B 17 2.218 -3.279 -9.083 1.00 0.00 C ATOM 556 CD1 LEU B 17 3.100 -2.549 -10.098 1.00 0.00 C ATOM 557 CD2 LEU B 17 2.572 -4.769 -9.082 1.00 0.00 C ATOM 0 H LEU B 17 3.468 -3.046 -5.387 1.00 0.00 H new ATOM 0 HA LEU B 17 4.492 -3.219 -8.148 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.974 -3.324 -6.935 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.005 -1.708 -7.613 1.00 0.00 H new ATOM 0 HG LEU B 17 1.170 -3.152 -9.355 1.00 0.00 H new ATOM 0 HD11 LEU B 17 2.931 -2.963 -11.092 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.851 -1.488 -10.100 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.148 -2.675 -9.826 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.403 -5.184 -10.076 1.00 0.00 H new ATOM 0 HD22 LEU B 17 3.620 -4.894 -8.810 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.945 -5.292 -8.360 1.00 0.00 H new ATOM 569 N VAL B 18 3.998 -0.316 -6.613 1.00 0.00 N ATOM 570 CA VAL B 18 4.431 1.113 -6.674 1.00 0.00 C ATOM 571 C VAL B 18 5.950 1.157 -6.752 1.00 0.00 C ATOM 572 O VAL B 18 6.525 1.715 -7.666 1.00 0.00 O ATOM 573 CB VAL B 18 3.998 1.881 -5.420 1.00 0.00 C ATOM 574 CG1 VAL B 18 3.728 3.341 -5.786 1.00 0.00 C ATOM 575 CG2 VAL B 18 2.732 1.268 -4.835 1.00 0.00 C ATOM 0 H VAL B 18 3.379 -0.553 -5.838 1.00 0.00 H new ATOM 0 HA VAL B 18 3.970 1.574 -7.548 1.00 0.00 H new ATOM 0 HB VAL B 18 4.796 1.825 -4.679 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.420 3.888 -4.895 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.636 3.788 -6.191 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.936 3.388 -6.533 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.436 1.824 -3.945 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.931 1.313 -5.573 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.921 0.228 -4.567 1.00 0.00 H new ATOM 585 N CYS B 19 6.604 0.576 -5.788 1.00 0.00 N ATOM 586 CA CYS B 19 8.085 0.588 -5.791 1.00 0.00 C ATOM 587 C CYS B 19 8.602 -0.395 -6.843 1.00 0.00 C ATOM 588 O CYS B 19 9.035 -0.007 -7.910 1.00 0.00 O ATOM 589 CB CYS B 19 8.604 0.181 -4.408 1.00 0.00 C ATOM 590 SG CYS B 19 9.660 1.494 -3.748 1.00 0.00 S ATOM 0 H CYS B 19 6.174 0.094 -4.999 1.00 0.00 H new ATOM 0 HA CYS B 19 8.439 1.591 -6.029 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.768 -0.001 -3.733 1.00 0.00 H new ATOM 0 HB3 CYS B 19 9.165 -0.751 -4.478 1.00 0.00 H new ATOM 595 N GLY B 20 8.555 -1.667 -6.553 1.00 0.00 N ATOM 596 CA GLY B 20 9.040 -2.677 -7.537 1.00 0.00 C ATOM 597 C GLY B 20 10.396 -2.241 -8.096 1.00 0.00 C ATOM 598 O GLY B 20 10.626 -2.277 -9.289 1.00 0.00 O ATOM 0 H GLY B 20 8.201 -2.051 -5.677 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.130 -3.652 -7.058 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.319 -2.785 -8.347 1.00 0.00 H new ATOM 602 N GLU B 21 11.300 -1.834 -7.245 1.00 0.00 N ATOM 603 CA GLU B 21 12.639 -1.400 -7.734 1.00 0.00 C ATOM 604 C GLU B 21 13.664 -1.518 -6.603 1.00 0.00 C ATOM 605 O GLU B 21 14.776 -1.963 -6.806 1.00 0.00 O ATOM 606 CB GLU B 21 12.567 0.055 -8.203 1.00 0.00 C ATOM 607 CG GLU B 21 13.875 0.429 -8.904 1.00 0.00 C ATOM 608 CD GLU B 21 13.824 1.894 -9.339 1.00 0.00 C ATOM 609 OE1 GLU B 21 13.399 2.714 -8.541 1.00 0.00 O ATOM 610 OE2 GLU B 21 14.211 2.172 -10.462 1.00 0.00 O ATOM 0 H GLU B 21 11.169 -1.784 -6.235 1.00 0.00 H new ATOM 0 HA GLU B 21 12.941 -2.037 -8.566 1.00 0.00 H new ATOM 0 HB2 GLU B 21 11.726 0.188 -8.884 1.00 0.00 H new ATOM 0 HB3 GLU B 21 12.396 0.715 -7.352 1.00 0.00 H new ATOM 0 HG2 GLU B 21 14.718 0.268 -8.232 1.00 0.00 H new ATOM 0 HG3 GLU B 21 14.031 -0.213 -9.771 1.00 0.00 H new ATOM 617 N ARG B 22 13.301 -1.118 -5.416 1.00 0.00 N ATOM 618 CA ARG B 22 14.260 -1.204 -4.278 1.00 0.00 C ATOM 619 C ARG B 22 13.540 -1.750 -3.043 1.00 0.00 C ATOM 620 O ARG B 22 14.019 -2.649 -2.380 1.00 0.00 O ATOM 621 CB ARG B 22 14.813 0.191 -3.968 1.00 0.00 C ATOM 622 CG ARG B 22 14.840 1.034 -5.246 1.00 0.00 C ATOM 623 CD ARG B 22 15.364 2.433 -4.928 1.00 0.00 C ATOM 624 NE ARG B 22 16.276 2.892 -6.023 1.00 0.00 N ATOM 625 CZ ARG B 22 17.262 2.142 -6.447 1.00 0.00 C ATOM 626 NH1 ARG B 22 17.593 1.054 -5.804 1.00 0.00 N ATOM 627 NH2 ARG B 22 17.954 2.513 -7.487 1.00 0.00 N ATOM 0 H ARG B 22 12.384 -0.736 -5.184 1.00 0.00 H new ATOM 0 HA ARG B 22 15.080 -1.870 -4.546 1.00 0.00 H new ATOM 0 HB2 ARG B 22 14.195 0.678 -3.213 1.00 0.00 H new ATOM 0 HB3 ARG B 22 15.818 0.110 -3.553 1.00 0.00 H new ATOM 0 HG2 ARG B 22 15.475 0.558 -5.994 1.00 0.00 H new ATOM 0 HG3 ARG B 22 13.839 1.098 -5.672 1.00 0.00 H new ATOM 0 HD2 ARG B 22 14.531 3.128 -4.820 1.00 0.00 H new ATOM 0 HD3 ARG B 22 15.897 2.425 -3.977 1.00 0.00 H new ATOM 0 HE ARG B 22 16.126 3.807 -6.447 1.00 0.00 H new ATOM 0 HH11 ARG B 22 17.082 0.782 -4.964 1.00 0.00 H new ATOM 0 HH12 ARG B 22 18.363 0.476 -6.142 1.00 0.00 H new ATOM 0 HH21 ARG B 22 17.727 3.384 -7.967 1.00 0.00 H new ATOM 0 HH22 ARG B 22 18.723 1.932 -7.821 1.00 0.00 H new ATOM 641 N GLY B 23 12.393 -1.213 -2.728 1.00 0.00 N ATOM 642 CA GLY B 23 11.643 -1.698 -1.536 1.00 0.00 C ATOM 643 C GLY B 23 11.127 -0.500 -0.737 1.00 0.00 C ATOM 644 O GLY B 23 11.636 0.597 -0.848 1.00 0.00 O ATOM 0 H GLY B 23 11.943 -0.458 -3.246 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.809 -2.327 -1.849 1.00 0.00 H new ATOM 0 HA3 GLY B 23 12.290 -2.314 -0.912 1.00 0.00 H new ATOM 648 N PHE B 24 10.119 -0.699 0.068 1.00 0.00 N ATOM 649 CA PHE B 24 9.575 0.435 0.871 1.00 0.00 C ATOM 650 C PHE B 24 9.779 0.153 2.360 1.00 0.00 C ATOM 651 O PHE B 24 10.493 -0.754 2.739 1.00 0.00 O ATOM 652 CB PHE B 24 8.078 0.602 0.582 1.00 0.00 C ATOM 653 CG PHE B 24 7.475 -0.734 0.222 1.00 0.00 C ATOM 654 CD1 PHE B 24 7.530 -1.185 -1.100 1.00 0.00 C ATOM 655 CD2 PHE B 24 6.865 -1.517 1.207 1.00 0.00 C ATOM 656 CE1 PHE B 24 6.972 -2.424 -1.441 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.306 -2.756 0.868 1.00 0.00 C ATOM 658 CZ PHE B 24 6.360 -3.209 -0.456 1.00 0.00 C ATOM 0 H PHE B 24 9.649 -1.594 0.205 1.00 0.00 H new ATOM 0 HA PHE B 24 10.099 1.351 0.600 1.00 0.00 H new ATOM 0 HB2 PHE B 24 7.574 1.016 1.455 1.00 0.00 H new ATOM 0 HB3 PHE B 24 7.933 1.309 -0.235 1.00 0.00 H new ATOM 0 HD1 PHE B 24 8.003 -0.578 -1.858 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.825 -1.167 2.228 1.00 0.00 H new ATOM 0 HE1 PHE B 24 7.014 -2.773 -2.462 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.834 -3.362 1.627 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.929 -4.164 -0.718 1.00 0.00 H new ATOM 668 N PHE B 25 9.158 0.927 3.207 1.00 0.00 N ATOM 669 CA PHE B 25 9.316 0.709 4.673 1.00 0.00 C ATOM 670 C PHE B 25 8.864 -0.706 5.035 1.00 0.00 C ATOM 671 O PHE B 25 9.665 -1.561 5.357 1.00 0.00 O ATOM 672 CB PHE B 25 8.464 1.727 5.431 1.00 0.00 C ATOM 673 CG PHE B 25 9.199 3.044 5.501 1.00 0.00 C ATOM 674 CD1 PHE B 25 9.149 3.934 4.421 1.00 0.00 C ATOM 675 CD2 PHE B 25 9.932 3.374 6.647 1.00 0.00 C ATOM 676 CE1 PHE B 25 9.832 5.154 4.487 1.00 0.00 C ATOM 677 CE2 PHE B 25 10.616 4.594 6.713 1.00 0.00 C ATOM 678 CZ PHE B 25 10.564 5.484 5.634 1.00 0.00 C ATOM 0 H PHE B 25 8.547 1.702 2.947 1.00 0.00 H new ATOM 0 HA PHE B 25 10.364 0.833 4.947 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.505 1.860 4.930 1.00 0.00 H new ATOM 0 HB3 PHE B 25 8.251 1.363 6.436 1.00 0.00 H new ATOM 0 HD1 PHE B 25 8.583 3.679 3.537 1.00 0.00 H new ATOM 0 HD2 PHE B 25 9.970 2.688 7.480 1.00 0.00 H new ATOM 0 HE1 PHE B 25 9.794 5.840 3.654 1.00 0.00 H new ATOM 0 HE2 PHE B 25 11.183 4.848 7.596 1.00 0.00 H new ATOM 0 HZ PHE B 25 11.089 6.426 5.686 1.00 0.00 H new ATOM 688 N TYR B 26 7.585 -0.964 4.989 1.00 0.00 N ATOM 689 CA TYR B 26 7.089 -2.326 5.336 1.00 0.00 C ATOM 690 C TYR B 26 7.878 -3.372 4.546 1.00 0.00 C ATOM 691 O TYR B 26 7.791 -3.447 3.335 1.00 0.00 O ATOM 692 CB TYR B 26 5.602 -2.434 4.990 1.00 0.00 C ATOM 693 CG TYR B 26 5.092 -3.811 5.348 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.686 -4.535 6.391 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.022 -4.366 4.636 1.00 0.00 C ATOM 696 CE1 TYR B 26 5.210 -5.809 6.720 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.545 -5.641 4.966 1.00 0.00 C ATOM 698 CZ TYR B 26 4.139 -6.363 6.008 1.00 0.00 C ATOM 699 OH TYR B 26 3.671 -7.620 6.332 1.00 0.00 O ATOM 0 H TYR B 26 6.864 -0.292 4.727 1.00 0.00 H new ATOM 0 HA TYR B 26 7.224 -2.501 6.403 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.037 -1.675 5.531 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.452 -2.246 3.927 1.00 0.00 H new ATOM 0 HD1 TYR B 26 6.512 -4.109 6.941 1.00 0.00 H new ATOM 0 HD2 TYR B 26 3.564 -3.810 3.831 1.00 0.00 H new ATOM 0 HE1 TYR B 26 5.669 -6.366 7.524 1.00 0.00 H new ATOM 0 HE2 TYR B 26 2.719 -6.067 4.416 1.00 0.00 H new ATOM 0 HH TYR B 26 2.924 -7.853 5.742 1.00 0.00 H new