USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 220 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 4 ASN : amide:sc= -2.49! C(o=-2.5!,f=-2!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 101:sc= 1.02 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -148:sc= -0.0207 (180deg=-0.53) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 3 -2.583 -1.917 -4.848 1.00 1.00 N ATOM 32 CA CYS A 3 -3.746 -2.482 -4.187 1.00 1.00 C ATOM 33 C CYS A 3 -3.911 -3.928 -4.655 1.00 1.00 C ATOM 34 O CYS A 3 -3.731 -4.227 -5.835 1.00 1.00 O ATOM 35 CB CYS A 3 -5.005 -1.650 -4.447 1.00 1.00 C ATOM 36 SG CYS A 3 -6.563 -2.610 -4.484 1.00 1.00 S ATOM 0 HA CYS A 3 -3.596 -2.466 -3.107 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.084 -0.885 -3.675 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.891 -1.132 -5.399 1.00 1.00 H new ATOM 41 N ASN A 4 -4.250 -4.790 -3.705 1.00 1.00 N ATOM 42 CA ASN A 4 -4.440 -6.199 -4.007 1.00 1.00 C ATOM 43 C ASN A 4 -5.738 -6.375 -4.800 1.00 1.00 C ATOM 44 O ASN A 4 -6.822 -6.399 -4.221 1.00 1.00 O ATOM 45 CB ASN A 4 -4.552 -7.026 -2.725 1.00 1.00 C ATOM 46 CG ASN A 4 -3.486 -8.122 -2.688 1.00 1.00 C ATOM 47 OD1 ASN A 4 -2.690 -8.218 -1.768 1.00 1.00 O ATOM 48 ND2 ASN A 4 -3.517 -8.942 -3.734 1.00 1.00 N ATOM 0 H ASN A 4 -4.398 -4.539 -2.727 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.579 -6.541 -4.582 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.441 -6.376 -1.857 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -5.543 -7.475 -2.662 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -2.847 -9.709 -3.801 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -4.210 -8.805 -4.469 1.00 1.00 H new ATOM 55 N LEU A 5 -5.582 -6.493 -6.111 1.00 1.00 N ATOM 56 CA LEU A 5 -6.729 -6.667 -6.986 1.00 1.00 C ATOM 57 C LEU A 5 -7.325 -8.058 -6.768 1.00 1.00 C ATOM 58 O LEU A 5 -8.457 -8.186 -6.304 1.00 1.00 O ATOM 59 CB LEU A 5 -6.339 -6.384 -8.439 1.00 1.00 C ATOM 60 CG LEU A 5 -7.395 -6.721 -9.493 1.00 1.00 C ATOM 61 CD1 LEU A 5 -7.619 -5.541 -10.441 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.027 -8.000 -10.248 1.00 1.00 C ATOM 0 H LEU A 5 -4.680 -6.472 -6.587 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.509 -5.946 -6.742 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.089 -5.327 -8.528 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.433 -6.946 -8.668 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.340 -6.908 -8.983 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.374 -5.807 -11.181 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -7.958 -4.676 -9.871 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -6.685 -5.299 -10.947 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -7.794 -8.217 -10.991 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -6.067 -7.865 -10.746 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.958 -8.830 -9.545 1.00 1.00 H new ATOM 74 N ARG A 6 -6.537 -9.067 -7.114 1.00 1.00 N ATOM 75 CA ARG A 6 -6.975 -10.445 -6.962 1.00 1.00 C ATOM 76 C ARG A 6 -7.621 -10.647 -5.592 1.00 1.00 C ATOM 77 O ARG A 6 -8.655 -11.306 -5.480 1.00 1.00 O ATOM 78 CB ARG A 6 -5.799 -11.412 -7.114 1.00 1.00 C ATOM 79 CG ARG A 6 -5.647 -11.868 -8.566 1.00 1.00 C ATOM 80 CD ARG A 6 -4.366 -11.303 -9.186 1.00 1.00 C ATOM 81 NE ARG A 6 -3.725 -12.324 -10.043 1.00 1.00 N ATOM 82 CZ ARG A 6 -2.412 -12.336 -10.354 1.00 1.00 C ATOM 83 NH1 ARG A 6 -1.587 -11.378 -9.879 1.00 1.00 N ATOM 84 NH2 ARG A 6 -1.944 -13.297 -11.129 1.00 1.00 N ATOM 0 H ARG A 6 -5.599 -8.958 -7.499 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.706 -10.652 -7.744 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -4.880 -10.927 -6.783 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.951 -12.279 -6.471 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.627 -12.957 -8.609 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.511 -11.542 -9.146 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.598 -10.416 -9.775 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.678 -10.993 -8.400 1.00 1.00 H new ATOM 0 HE ARG A 6 -4.313 -13.066 -10.423 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -1.955 -10.639 -9.281 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -0.596 -11.394 -10.119 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -2.573 -14.017 -11.484 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -0.954 -13.319 -11.373 1.00 1.00 H new ATOM 97 N ARG A 7 -6.987 -10.068 -4.583 1.00 1.00 N ATOM 98 CA ARG A 7 -7.490 -10.178 -3.223 1.00 1.00 C ATOM 99 C ARG A 7 -8.778 -9.367 -3.065 1.00 1.00 C ATOM 100 O ARG A 7 -9.706 -9.796 -2.383 1.00 1.00 O ATOM 101 CB ARG A 7 -6.455 -9.681 -2.211 1.00 1.00 C ATOM 102 CG ARG A 7 -6.224 -10.718 -1.109 1.00 1.00 C ATOM 103 CD ARG A 7 -6.469 -10.110 0.269 1.00 1.00 C ATOM 104 NE ARG A 7 -5.498 -9.023 0.524 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.277 -9.208 1.065 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.863 -10.444 1.416 1.00 1.00 N ATOM 107 NH2 ARG A 7 -3.491 -8.163 1.246 1.00 1.00 N ATOM 0 H ARG A 7 -6.131 -9.522 -4.679 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.694 -11.231 -3.030 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.515 -9.471 -2.721 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.794 -8.744 -1.769 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -6.889 -11.569 -1.259 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -5.204 -11.096 -1.168 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -7.486 -9.722 0.328 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -6.376 -10.879 1.036 1.00 1.00 H new ATOM 0 HE ARG A 7 -5.770 -8.072 0.274 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -4.475 -11.247 1.273 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.938 -10.575 1.825 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -3.810 -7.232 0.978 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -2.564 -8.286 1.654 1.00 1.00 H new ATOM 120 N CYS A 8 -8.792 -8.208 -3.709 1.00 1.00 N ATOM 121 CA CYS A 8 -9.950 -7.334 -3.648 1.00 1.00 C ATOM 122 C CYS A 8 -11.147 -8.080 -4.238 1.00 1.00 C ATOM 123 O CYS A 8 -12.257 -7.993 -3.716 1.00 1.00 O ATOM 124 CB CYS A 8 -9.694 -6.006 -4.366 1.00 1.00 C ATOM 125 SG CYS A 8 -8.927 -4.708 -3.328 1.00 1.00 S ATOM 0 H CYS A 8 -8.020 -7.855 -4.275 1.00 1.00 H new ATOM 0 HA CYS A 8 -10.160 -7.076 -2.610 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -9.050 -6.192 -5.225 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.641 -5.630 -4.753 1.00 1.00 H new ATOM 130 N GLN A 9 -10.882 -8.797 -5.321 1.00 1.00 N ATOM 131 CA GLN A 9 -11.924 -9.558 -5.987 1.00 1.00 C ATOM 132 C GLN A 9 -12.437 -10.672 -5.073 1.00 1.00 C ATOM 133 O GLN A 9 -13.576 -10.630 -4.617 1.00 1.00 O ATOM 134 CB GLN A 9 -11.422 -10.127 -7.317 1.00 1.00 C ATOM 135 CG GLN A 9 -11.479 -9.070 -8.422 1.00 1.00 C ATOM 136 CD GLN A 9 -11.469 -9.723 -9.806 1.00 1.00 C ATOM 137 OE1 GLN A 9 -12.493 -10.110 -10.346 1.00 1.00 O ATOM 138 NE2 GLN A 9 -10.259 -9.826 -10.348 1.00 1.00 N ATOM 0 H GLN A 9 -9.961 -8.866 -5.753 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.753 -8.885 -6.206 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.398 -10.482 -7.201 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -12.028 -10.988 -7.600 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -12.379 -8.467 -8.307 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -10.629 -8.395 -8.328 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.443 -9.482 -9.842 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.147 -10.249 -11.269 1.00 1.00 H new ATOM 147 N LEU A 10 -11.568 -11.643 -4.833 1.00 1.00 N ATOM 148 CA LEU A 10 -11.918 -12.767 -3.982 1.00 1.00 C ATOM 149 C LEU A 10 -12.511 -12.243 -2.672 1.00 1.00 C ATOM 150 O LEU A 10 -13.357 -12.897 -2.064 1.00 1.00 O ATOM 151 CB LEU A 10 -10.712 -13.688 -3.785 1.00 1.00 C ATOM 152 CG LEU A 10 -9.428 -13.015 -3.297 1.00 1.00 C ATOM 153 CD1 LEU A 10 -9.314 -13.093 -1.774 1.00 1.00 C ATOM 154 CD2 LEU A 10 -8.201 -13.606 -3.993 1.00 1.00 C ATOM 0 H LEU A 10 -10.622 -11.674 -5.213 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.683 -13.380 -4.458 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -10.986 -14.465 -3.071 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.501 -14.185 -4.732 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.473 -11.959 -3.564 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -8.393 -12.607 -1.453 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -10.167 -12.590 -1.319 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -9.301 -14.138 -1.463 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -7.302 -13.110 -3.628 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -8.140 -14.673 -3.778 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -8.286 -13.457 -5.069 1.00 1.00 H new ATOM 166 N SER A 11 -12.045 -11.068 -2.277 1.00 1.00 N ATOM 167 CA SER A 11 -12.517 -10.448 -1.050 1.00 1.00 C ATOM 168 C SER A 11 -14.022 -10.189 -1.141 1.00 1.00 C ATOM 169 O SER A 11 -14.789 -10.663 -0.302 1.00 1.00 O ATOM 170 CB SER A 11 -11.771 -9.142 -0.769 1.00 1.00 C ATOM 171 OG SER A 11 -10.503 -9.372 -0.160 1.00 1.00 O ATOM 0 H SER A 11 -11.345 -10.528 -2.785 1.00 1.00 H new ATOM 0 HA SER A 11 -12.320 -11.132 -0.224 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.631 -8.596 -1.702 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.377 -8.511 -0.118 1.00 1.00 H new ATOM 0 HG SER A 11 -9.797 -9.300 -0.836 1.00 1.00 H new ATOM 177 N CYS A 12 -14.401 -9.441 -2.166 1.00 1.00 N ATOM 178 CA CYS A 12 -15.802 -9.114 -2.378 1.00 1.00 C ATOM 179 C CYS A 12 -16.563 -10.416 -2.645 1.00 1.00 C ATOM 180 O CYS A 12 -17.692 -10.579 -2.190 1.00 1.00 O ATOM 181 CB CYS A 12 -15.981 -8.105 -3.512 1.00 1.00 C ATOM 182 SG CYS A 12 -15.326 -6.431 -3.162 1.00 1.00 S ATOM 0 H CYS A 12 -13.763 -9.051 -2.860 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.206 -8.634 -1.487 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.490 -8.492 -4.405 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -17.043 -8.023 -3.742 1.00 1.00 H new ATOM 187 N ARG A 13 -15.912 -11.304 -3.380 1.00 1.00 N ATOM 188 CA ARG A 13 -16.513 -12.584 -3.714 1.00 1.00 C ATOM 189 C ARG A 13 -17.258 -13.150 -2.503 1.00 1.00 C ATOM 190 O ARG A 13 -18.229 -13.889 -2.657 1.00 1.00 O ATOM 191 CB ARG A 13 -15.453 -13.589 -4.167 1.00 1.00 C ATOM 192 CG ARG A 13 -16.086 -14.733 -4.960 1.00 1.00 C ATOM 193 CD ARG A 13 -16.243 -14.357 -6.436 1.00 1.00 C ATOM 194 NE ARG A 13 -16.379 -15.580 -7.258 1.00 1.00 N ATOM 195 CZ ARG A 13 -16.700 -15.578 -8.569 1.00 1.00 C ATOM 196 NH1 ARG A 13 -16.922 -14.415 -9.220 1.00 1.00 N ATOM 197 NH2 ARG A 13 -16.797 -16.730 -9.207 1.00 1.00 N ATOM 0 H ARG A 13 -14.974 -11.163 -3.754 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.213 -12.419 -4.533 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.708 -13.084 -4.782 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.931 -13.989 -3.298 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -15.468 -15.626 -4.872 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -17.061 -14.977 -4.538 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -17.119 -13.722 -6.567 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -15.379 -13.781 -6.767 1.00 1.00 H new ATOM 0 HE ARG A 13 -16.220 -16.480 -6.806 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -16.847 -13.529 -8.721 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -17.164 -14.423 -10.211 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -16.630 -17.604 -8.709 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -17.039 -16.745 -10.198 1.00 1.00 H new ATOM 210 N SER A 14 -16.778 -12.781 -1.325 1.00 1.00 N ATOM 211 CA SER A 14 -17.387 -13.244 -0.091 1.00 1.00 C ATOM 212 C SER A 14 -18.887 -12.949 -0.104 1.00 1.00 C ATOM 213 O SER A 14 -19.691 -13.787 0.297 1.00 1.00 O ATOM 214 CB SER A 14 -16.727 -12.590 1.123 1.00 1.00 C ATOM 215 OG SER A 14 -15.479 -13.196 1.445 1.00 1.00 O ATOM 0 H SER A 14 -15.974 -12.166 -1.199 1.00 1.00 H new ATOM 0 HA SER A 14 -17.238 -14.321 -0.017 1.00 1.00 H new ATOM 0 HB2 SER A 14 -16.574 -11.529 0.924 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.396 -12.661 1.981 1.00 1.00 H new ATOM 0 HG SER A 14 -15.089 -12.748 2.225 1.00 1.00 H new ATOM 221 N LEU A 15 -19.219 -11.755 -0.572 1.00 1.00 N ATOM 222 CA LEU A 15 -20.611 -11.341 -0.645 1.00 1.00 C ATOM 223 C LEU A 15 -21.281 -12.025 -1.838 1.00 1.00 C ATOM 224 O LEU A 15 -22.504 -12.143 -1.882 1.00 1.00 O ATOM 225 CB LEU A 15 -20.712 -9.814 -0.673 1.00 1.00 C ATOM 226 CG LEU A 15 -21.065 -9.142 0.651 1.00 1.00 C ATOM 227 CD1 LEU A 15 -19.922 -9.283 1.658 1.00 1.00 C ATOM 228 CD2 LEU A 15 -21.460 -7.678 0.437 1.00 1.00 C ATOM 0 H LEU A 15 -18.549 -11.061 -0.904 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.152 -11.658 0.247 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.759 -9.413 -1.018 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.463 -9.533 -1.412 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.932 -9.652 1.071 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -20.199 -8.796 2.593 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -19.728 -10.340 1.843 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -19.024 -8.814 1.257 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -21.706 -7.224 1.397 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -20.628 -7.139 -0.017 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -22.327 -7.628 -0.222 1.00 1.00 H new ATOM 240 N GLY A 16 -20.451 -12.454 -2.776 1.00 1.00 N ATOM 241 CA GLY A 16 -20.947 -13.123 -3.966 1.00 1.00 C ATOM 242 C GLY A 16 -20.553 -12.359 -5.231 1.00 1.00 C ATOM 243 O GLY A 16 -20.269 -12.963 -6.263 1.00 1.00 O ATOM 0 H GLY A 16 -19.437 -12.351 -2.736 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.548 -14.136 -4.010 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -22.032 -13.210 -3.913 1.00 1.00 H new ATOM 247 N LEU A 17 -20.549 -11.039 -5.108 1.00 1.00 N ATOM 248 CA LEU A 17 -20.194 -10.184 -6.227 1.00 1.00 C ATOM 249 C LEU A 17 -18.670 -10.110 -6.344 1.00 1.00 C ATOM 250 O LEU A 17 -17.954 -10.545 -5.444 1.00 1.00 O ATOM 251 CB LEU A 17 -20.869 -8.818 -6.094 1.00 1.00 C ATOM 252 CG LEU A 17 -20.107 -7.770 -5.280 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.810 -6.413 -5.335 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.891 -8.246 -3.841 1.00 1.00 C ATOM 0 H LEU A 17 -20.786 -10.541 -4.250 1.00 1.00 H new ATOM 0 HA LEU A 17 -20.565 -10.606 -7.161 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.038 -8.420 -7.094 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -21.849 -8.962 -5.638 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.122 -7.639 -5.729 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.247 -5.687 -4.748 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.869 -6.075 -6.370 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.816 -6.508 -4.926 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.347 -7.483 -3.283 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.857 -8.423 -3.367 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.315 -9.171 -3.846 1.00 1.00 H new ATOM 266 N LEU A 18 -18.220 -9.554 -7.459 1.00 1.00 N ATOM 267 CA LEU A 18 -16.795 -9.417 -7.705 1.00 1.00 C ATOM 268 C LEU A 18 -16.255 -8.231 -6.900 1.00 1.00 C ATOM 269 O LEU A 18 -17.028 -7.434 -6.371 1.00 1.00 O ATOM 270 CB LEU A 18 -16.517 -9.320 -9.205 1.00 1.00 C ATOM 271 CG LEU A 18 -16.652 -7.927 -9.826 1.00 1.00 C ATOM 272 CD1 LEU A 18 -15.340 -7.486 -10.477 1.00 1.00 C ATOM 273 CD2 LEU A 18 -17.825 -7.875 -10.805 1.00 1.00 C ATOM 0 H LEU A 18 -18.818 -9.193 -8.203 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.262 -10.304 -7.363 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -15.506 -9.682 -9.391 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -17.197 -9.995 -9.724 1.00 1.00 H new ATOM 0 HG LEU A 18 -16.868 -7.217 -9.028 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -15.464 -6.493 -10.910 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -14.552 -7.457 -9.724 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -15.067 -8.192 -11.261 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -17.899 -6.875 -11.232 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -17.665 -8.599 -11.604 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -18.749 -8.114 -10.279 1.00 1.00 H new ATOM 285 N GLY A 19 -14.935 -8.154 -6.836 1.00 1.00 N ATOM 286 CA GLY A 19 -14.283 -7.081 -6.106 1.00 1.00 C ATOM 287 C GLY A 19 -13.076 -6.546 -6.878 1.00 1.00 C ATOM 288 O GLY A 19 -11.933 -6.860 -6.547 1.00 1.00 O ATOM 0 H GLY A 19 -14.299 -8.817 -7.278 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -14.993 -6.273 -5.929 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -13.963 -7.443 -5.129 1.00 1.00 H new ATOM 292 N LYS A 20 -13.368 -5.746 -7.893 1.00 1.00 N ATOM 293 CA LYS A 20 -12.322 -5.165 -8.717 1.00 1.00 C ATOM 294 C LYS A 20 -11.605 -4.070 -7.923 1.00 1.00 C ATOM 295 O LYS A 20 -12.239 -3.318 -7.186 1.00 1.00 O ATOM 296 CB LYS A 20 -12.894 -4.684 -10.051 1.00 1.00 C ATOM 297 CG LYS A 20 -12.608 -5.695 -11.165 1.00 1.00 C ATOM 298 CD LYS A 20 -11.107 -5.947 -11.306 1.00 1.00 C ATOM 299 CE LYS A 20 -10.611 -5.538 -12.695 1.00 1.00 C ATOM 300 NZ LYS A 20 -9.795 -6.619 -13.293 1.00 1.00 N ATOM 0 H LYS A 20 -14.316 -5.486 -8.164 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.575 -5.917 -8.972 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -13.970 -4.535 -9.957 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.460 -3.719 -10.310 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -13.119 -6.633 -10.949 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -13.008 -5.324 -12.109 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -10.567 -5.386 -10.543 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -10.894 -7.002 -11.136 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -11.461 -5.316 -13.340 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -10.019 -4.625 -12.622 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -9.060 -6.204 -13.900 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -9.346 -7.174 -12.537 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -10.405 -7.240 -13.863 1.00 1.00 H new ATOM 313 N CYS A 21 -10.295 -4.015 -8.105 1.00 1.00 N ATOM 314 CA CYS A 21 -9.486 -3.024 -7.416 1.00 1.00 C ATOM 315 C CYS A 21 -9.297 -1.825 -8.347 1.00 1.00 C ATOM 316 O CYS A 21 -8.484 -1.872 -9.268 1.00 1.00 O ATOM 317 CB CYS A 21 -8.146 -3.607 -6.958 1.00 1.00 C ATOM 318 SG CYS A 21 -6.867 -2.362 -6.547 1.00 1.00 S ATOM 0 H CYS A 21 -9.773 -4.640 -8.719 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.997 -2.701 -6.509 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.318 -4.233 -6.082 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.761 -4.257 -7.744 1.00 1.00 H new ATOM 323 N ILE A 22 -10.065 -0.780 -8.075 1.00 1.00 N ATOM 324 CA ILE A 22 -9.993 0.425 -8.878 1.00 1.00 C ATOM 325 C ILE A 22 -9.008 1.404 -8.233 1.00 1.00 C ATOM 326 O ILE A 22 -9.179 1.792 -7.077 1.00 1.00 O ATOM 327 CB ILE A 22 -11.390 1.011 -9.090 1.00 1.00 C ATOM 328 CG1 ILE A 22 -12.381 -0.071 -9.512 1.00 1.00 C ATOM 329 CG2 ILE A 22 -11.351 2.172 -10.084 1.00 1.00 C ATOM 330 CD1 ILE A 22 -11.942 -0.734 -10.820 1.00 1.00 C ATOM 0 H ILE A 22 -10.739 -0.745 -7.310 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.613 0.197 -9.874 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.740 1.412 -8.139 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.460 -0.823 -8.727 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -13.372 0.366 -9.636 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -12.357 2.571 -10.217 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.697 2.956 -9.702 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.971 1.818 -11.042 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.664 -1.501 -11.099 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -11.887 0.017 -11.608 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -10.962 -1.191 -10.685 1.00 1.00 H new ATOM 342 N GLY A 23 -7.997 1.773 -9.006 1.00 1.00 N ATOM 343 CA GLY A 23 -6.985 2.698 -8.524 1.00 1.00 C ATOM 344 C GLY A 23 -6.195 2.089 -7.364 1.00 1.00 C ATOM 345 O GLY A 23 -5.195 1.405 -7.581 1.00 1.00 O ATOM 0 H GLY A 23 -7.857 1.448 -9.963 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -6.305 2.955 -9.336 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -7.459 3.624 -8.200 1.00 1.00 H new ATOM 349 N VAL A 24 -6.672 2.362 -6.158 1.00 1.00 N ATOM 350 CA VAL A 24 -6.021 1.848 -4.963 1.00 1.00 C ATOM 351 C VAL A 24 -7.085 1.499 -3.920 1.00 1.00 C ATOM 352 O VAL A 24 -6.845 1.621 -2.719 1.00 1.00 O ATOM 353 CB VAL A 24 -4.993 2.861 -4.453 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.616 3.803 -3.421 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.767 2.149 -3.877 1.00 1.00 C ATOM 0 H VAL A 24 -7.500 2.931 -5.982 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.473 0.933 -5.188 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.665 3.464 -5.300 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.864 4.512 -3.075 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.444 4.346 -3.877 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -5.984 3.223 -2.575 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.050 2.889 -3.521 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.073 1.512 -3.047 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.303 1.539 -4.652 1.00 1.00 H new ATOM 365 N LYS A 25 -8.237 1.071 -4.416 1.00 1.00 N ATOM 366 CA LYS A 25 -9.337 0.702 -3.542 1.00 1.00 C ATOM 367 C LYS A 25 -10.116 -0.449 -4.170 1.00 1.00 C ATOM 368 O LYS A 25 -10.301 -0.491 -5.384 1.00 1.00 O ATOM 369 CB LYS A 25 -10.201 1.925 -3.223 1.00 1.00 C ATOM 370 CG LYS A 25 -9.961 2.406 -1.790 1.00 1.00 C ATOM 371 CD LYS A 25 -9.973 3.936 -1.716 1.00 1.00 C ATOM 372 CE LYS A 25 -8.629 4.516 -2.162 1.00 1.00 C ATOM 373 NZ LYS A 25 -8.424 5.858 -1.572 1.00 1.00 N ATOM 0 H LYS A 25 -8.432 0.972 -5.412 1.00 1.00 H new ATOM 0 HA LYS A 25 -8.959 0.347 -2.583 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.973 2.729 -3.923 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.254 1.676 -3.355 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.730 2.000 -1.133 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -9.004 2.028 -1.431 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -10.770 4.328 -2.348 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -10.190 4.253 -0.696 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -7.820 3.851 -1.859 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -8.597 4.581 -3.250 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -7.508 6.238 -1.884 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -9.186 6.494 -1.882 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -8.434 5.786 -0.535 1.00 1.00 H new ATOM 386 N CYS A 26 -10.555 -1.361 -3.311 1.00 1.00 N ATOM 387 CA CYS A 26 -11.310 -2.515 -3.768 1.00 1.00 C ATOM 388 C CYS A 26 -12.759 -2.079 -4.000 1.00 1.00 C ATOM 389 O CYS A 26 -13.372 -1.463 -3.130 1.00 1.00 O ATOM 390 CB CYS A 26 -11.216 -3.678 -2.780 1.00 1.00 C ATOM 391 SG CYS A 26 -9.557 -3.935 -2.051 1.00 1.00 S ATOM 0 H CYS A 26 -10.402 -1.323 -2.303 1.00 1.00 H new ATOM 0 HA CYS A 26 -10.888 -2.883 -4.703 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -11.930 -3.509 -1.973 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.520 -4.593 -3.288 1.00 1.00 H new ATOM 396 N GLU A 27 -13.263 -2.416 -5.176 1.00 1.00 N ATOM 397 CA GLU A 27 -14.628 -2.068 -5.534 1.00 1.00 C ATOM 398 C GLU A 27 -15.443 -3.333 -5.815 1.00 1.00 C ATOM 399 O GLU A 27 -15.078 -4.134 -6.674 1.00 1.00 O ATOM 400 CB GLU A 27 -14.656 -1.121 -6.735 1.00 1.00 C ATOM 401 CG GLU A 27 -15.192 0.251 -6.336 1.00 1.00 C ATOM 402 CD GLU A 27 -16.712 0.221 -6.170 1.00 1.00 C ATOM 403 OE1 GLU A 27 -17.228 0.582 -5.103 1.00 1.00 O ATOM 404 OE2 GLU A 27 -17.363 -0.192 -7.202 1.00 1.00 O ATOM 0 H GLU A 27 -12.751 -2.927 -5.895 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.081 -1.547 -4.691 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.651 -1.018 -7.145 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.280 -1.544 -7.522 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -14.727 0.569 -5.403 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -14.920 0.986 -7.094 1.00 1.00 H new ATOM 412 N CYS A 28 -16.530 -3.475 -5.072 1.00 1.00 N ATOM 413 CA CYS A 28 -17.400 -4.630 -5.229 1.00 1.00 C ATOM 414 C CYS A 28 -18.467 -4.288 -6.271 1.00 1.00 C ATOM 415 O CYS A 28 -19.158 -3.277 -6.149 1.00 1.00 O ATOM 416 CB CYS A 28 -18.019 -5.059 -3.898 1.00 1.00 C ATOM 417 SG CYS A 28 -16.821 -5.285 -2.534 1.00 1.00 S ATOM 0 H CYS A 28 -16.829 -2.810 -4.359 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.816 -5.484 -5.573 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.754 -4.312 -3.598 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.558 -5.994 -4.048 1.00 1.00 H new ATOM 422 N VAL A 29 -18.570 -5.151 -7.272 1.00 1.00 N ATOM 423 CA VAL A 29 -19.542 -4.951 -8.333 1.00 1.00 C ATOM 424 C VAL A 29 -19.893 -6.305 -8.954 1.00 1.00 C ATOM 425 O VAL A 29 -19.228 -7.306 -8.692 1.00 1.00 O ATOM 426 CB VAL A 29 -19.004 -3.947 -9.354 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.031 -2.526 -8.791 1.00 1.00 C ATOM 428 CG2 VAL A 29 -17.595 -4.331 -9.810 1.00 1.00 C ATOM 0 H VAL A 29 -17.997 -5.989 -7.370 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.463 -4.525 -7.934 1.00 1.00 H new ATOM 0 HB VAL A 29 -19.657 -3.973 -10.227 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.643 -1.832 -9.537 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.056 -2.254 -8.540 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.413 -2.478 -7.895 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.236 -3.601 -10.536 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -16.926 -4.347 -8.950 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -17.618 -5.319 -10.270 1.00 1.00 H new ATOM 438 N LYS A 30 -20.943 -6.293 -9.764 1.00 1.00 N ATOM 439 CA LYS A 30 -21.393 -7.508 -10.426 1.00 1.00 C ATOM 440 C LYS A 30 -20.891 -7.512 -11.871 1.00 1.00 C ATOM 441 O LYS A 30 -20.760 -6.457 -12.488 1.00 1.00 O ATOM 442 CB LYS A 30 -22.911 -7.654 -10.300 1.00 1.00 C ATOM 443 CG LYS A 30 -23.476 -8.506 -11.438 1.00 1.00 C ATOM 444 CD LYS A 30 -23.787 -7.644 -12.664 1.00 1.00 C ATOM 445 CE LYS A 30 -23.867 -8.500 -13.930 1.00 1.00 C ATOM 446 NZ LYS A 30 -23.751 -7.651 -15.137 1.00 1.00 N ATOM 0 H LYS A 30 -21.495 -5.462 -9.977 1.00 1.00 H new ATOM 0 HA LYS A 30 -20.970 -8.387 -9.940 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -23.158 -8.111 -9.342 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.377 -6.669 -10.313 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -22.759 -9.282 -11.707 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -24.383 -9.011 -11.104 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -24.731 -7.120 -12.515 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.016 -6.883 -12.783 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -23.071 -9.245 -13.924 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -24.812 -9.044 -13.950 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -23.807 -8.247 -15.987 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -24.525 -6.957 -15.149 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -22.839 -7.152 -15.124 1.00 1.00 H new