USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 206 hydrogens (11 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 NoAdj-H: A 18 NAL H2 : A 18 NAL N : A 17 GLN C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -173:sc= 1.27 (180deg=1.18) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0525 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -63:sc= 1.07 USER MOD Single : A 17 GLN : amide:sc= 1.99 K(o=2,f=-6.3!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 1.87 (180deg=1.81) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= 1.38 (180deg=1.35) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.753 -2.487 1.523 1.00 0.00 N ATOM 2 CA VAL A 1 4.954 -2.692 2.754 1.00 0.00 C ATOM 3 C VAL A 1 5.533 -1.817 3.851 1.00 0.00 C ATOM 4 O VAL A 1 6.744 -1.610 3.871 1.00 0.00 O ATOM 5 CB VAL A 1 4.859 -4.172 3.164 1.00 0.00 C ATOM 6 CG1 VAL A 1 6.217 -4.811 3.481 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.917 -4.345 4.361 1.00 0.00 C ATOM 0 H1 VAL A 1 5.302 -2.986 0.729 1.00 0.00 H new ATOM 0 H2 VAL A 1 5.806 -1.471 1.308 1.00 0.00 H new ATOM 0 H3 VAL A 1 6.713 -2.861 1.666 1.00 0.00 H new ATOM 0 HA VAL A 1 3.923 -2.395 2.564 1.00 0.00 H new ATOM 0 HB VAL A 1 4.458 -4.693 2.295 1.00 0.00 H new ATOM 0 HG11 VAL A 1 6.072 -5.854 3.762 1.00 0.00 H new ATOM 0 HG12 VAL A 1 6.858 -4.758 2.601 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.688 -4.275 4.305 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.865 -5.399 4.634 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.294 -3.770 5.207 1.00 0.00 H new ATOM 0 HG23 VAL A 1 2.922 -3.990 4.095 1.00 0.00 H new ATOM 19 N GLY A 2 4.671 -1.212 4.669 1.00 0.00 N ATOM 20 CA GLY A 2 4.998 0.078 5.268 1.00 0.00 C ATOM 21 C GLY A 2 4.872 1.094 4.144 1.00 0.00 C ATOM 22 O GLY A 2 3.759 1.349 3.711 1.00 0.00 O ATOM 0 H GLY A 2 3.758 -1.587 4.927 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.319 0.313 6.087 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.007 0.074 5.682 1.00 0.00 H new ATOM 26 N GLU A 3 5.975 1.558 3.558 1.00 0.00 N ATOM 27 CA GLU A 3 5.962 2.318 2.301 1.00 0.00 C ATOM 28 C GLU A 3 5.475 1.462 1.102 1.00 0.00 C ATOM 29 O GLU A 3 5.744 0.255 1.033 1.00 0.00 O ATOM 30 CB GLU A 3 7.397 2.808 2.051 1.00 0.00 C ATOM 31 CG GLU A 3 7.485 3.930 1.005 1.00 0.00 C ATOM 32 CD GLU A 3 8.896 4.086 0.431 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.529 3.062 0.091 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.343 5.233 0.210 1.00 0.00 O ATOM 0 H GLU A 3 6.910 1.418 3.941 1.00 0.00 H new ATOM 0 HA GLU A 3 5.264 3.151 2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.821 3.163 2.990 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.008 1.967 1.723 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.787 3.722 0.194 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.175 4.871 1.459 1.00 0.00 H new ATOM 41 N CYS A 4 4.812 2.085 0.115 1.00 0.00 N ATOM 42 CA CYS A 4 4.747 1.577 -1.260 1.00 0.00 C ATOM 43 C CYS A 4 6.095 1.846 -1.957 1.00 0.00 C ATOM 44 O CYS A 4 6.369 2.975 -2.371 1.00 0.00 O ATOM 45 CB CYS A 4 3.594 2.225 -2.044 1.00 0.00 C ATOM 46 SG CYS A 4 1.970 2.220 -1.248 1.00 0.00 S ATOM 0 H CYS A 4 4.304 2.959 0.251 1.00 0.00 H new ATOM 0 HA CYS A 4 4.555 0.504 -1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.866 3.259 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.505 1.715 -3.003 1.00 0.00 H new ATOM 51 N VAL A 5 6.956 0.830 -2.075 1.00 0.00 N ATOM 52 CA VAL A 5 8.356 0.974 -2.514 1.00 0.00 C ATOM 53 C VAL A 5 8.407 1.467 -3.956 1.00 0.00 C ATOM 54 O VAL A 5 8.081 0.720 -4.878 1.00 0.00 O ATOM 55 CB VAL A 5 9.141 -0.339 -2.342 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.567 -0.253 -2.914 1.00 0.00 C ATOM 57 CG2 VAL A 5 9.266 -0.666 -0.849 1.00 0.00 C ATOM 0 H VAL A 5 6.699 -0.135 -1.865 1.00 0.00 H new ATOM 0 HA VAL A 5 8.837 1.717 -1.879 1.00 0.00 H new ATOM 0 HB VAL A 5 8.590 -1.108 -2.884 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.076 -1.205 -2.766 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.519 -0.029 -3.980 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.118 0.536 -2.402 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.822 -1.596 -0.725 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.794 0.142 -0.342 1.00 0.00 H new ATOM 0 HG23 VAL A 5 8.272 -0.777 -0.416 1.00 0.00 H new ATOM 67 N ARG A 6 8.753 2.747 -4.159 1.00 0.00 N ATOM 68 CA ARG A 6 8.635 3.442 -5.456 1.00 0.00 C ATOM 69 C ARG A 6 7.210 3.291 -6.046 1.00 0.00 C ATOM 70 O ARG A 6 7.024 3.272 -7.263 1.00 0.00 O ATOM 71 CB ARG A 6 9.761 2.957 -6.409 1.00 0.00 C ATOM 72 CG ARG A 6 11.169 3.549 -6.199 1.00 0.00 C ATOM 73 CD ARG A 6 11.816 3.405 -4.816 1.00 0.00 C ATOM 74 NE ARG A 6 11.478 4.546 -3.939 1.00 0.00 N ATOM 75 CZ ARG A 6 11.066 4.497 -2.680 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.082 3.377 -2.005 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.589 5.568 -2.101 1.00 0.00 N ATOM 0 H ARG A 6 9.128 3.339 -3.418 1.00 0.00 H new ATOM 0 HA ARG A 6 8.774 4.514 -5.315 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.834 1.873 -6.320 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.453 3.173 -7.432 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.836 3.089 -6.928 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.122 4.612 -6.436 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.483 2.477 -4.352 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.898 3.336 -4.925 1.00 0.00 H new ATOM 0 HE ARG A 6 11.572 5.475 -4.349 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.416 2.520 -2.446 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.761 3.360 -1.037 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.533 6.445 -2.618 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.273 5.526 -1.132 1.00 0.00 H new ATOM 91 N GLY A 7 6.197 3.110 -5.191 1.00 0.00 N ATOM 92 CA GLY A 7 4.801 2.835 -5.542 1.00 0.00 C ATOM 93 C GLY A 7 4.424 1.348 -5.658 1.00 0.00 C ATOM 94 O GLY A 7 3.247 1.062 -5.867 1.00 0.00 O ATOM 0 H GLY A 7 6.338 3.154 -4.182 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.159 3.296 -4.792 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.582 3.322 -6.492 1.00 0.00 H new ATOM 98 N ARG A 8 5.368 0.399 -5.532 1.00 0.00 N ATOM 99 CA ARG A 8 5.100 -1.043 -5.590 1.00 0.00 C ATOM 100 C ARG A 8 4.753 -1.633 -4.212 1.00 0.00 C ATOM 101 O ARG A 8 4.987 -1.030 -3.164 1.00 0.00 O ATOM 102 CB ARG A 8 6.304 -1.788 -6.210 1.00 0.00 C ATOM 103 CG ARG A 8 6.408 -1.727 -7.745 1.00 0.00 C ATOM 104 CD ARG A 8 7.296 -0.608 -8.317 1.00 0.00 C ATOM 105 NE ARG A 8 6.641 0.710 -8.394 1.00 0.00 N ATOM 106 CZ ARG A 8 5.687 1.117 -9.221 1.00 0.00 C ATOM 107 NH1 ARG A 8 5.096 0.315 -10.076 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.328 2.376 -9.193 1.00 0.00 N ATOM 0 H ARG A 8 6.353 0.619 -5.385 1.00 0.00 H new ATOM 0 HA ARG A 8 4.225 -1.182 -6.225 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.220 -1.377 -5.785 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.255 -2.834 -5.909 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.789 -2.684 -8.102 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.404 -1.611 -8.153 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.191 -0.520 -7.701 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.624 -0.896 -9.316 1.00 0.00 H new ATOM 0 HE ARG A 8 6.965 1.403 -7.720 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.366 -0.667 -10.124 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.367 0.674 -10.692 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.780 3.021 -8.545 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.597 2.712 -9.820 1.00 0.00 H new ATOM 122 N CYS A 9 4.245 -2.867 -4.240 1.00 0.00 N ATOM 123 CA CYS A 9 3.909 -3.700 -3.091 1.00 0.00 C ATOM 124 C CYS A 9 4.437 -5.135 -3.293 1.00 0.00 C ATOM 125 O CYS A 9 4.579 -5.563 -4.440 1.00 0.00 O ATOM 126 CB CYS A 9 2.382 -3.722 -2.946 1.00 0.00 C ATOM 127 SG CYS A 9 1.667 -2.342 -2.021 1.00 0.00 S ATOM 0 H CYS A 9 4.046 -3.338 -5.123 1.00 0.00 H new ATOM 0 HA CYS A 9 4.370 -3.292 -2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.940 -3.736 -3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.094 -4.652 -2.456 1.00 0.00 H new ATOM 132 N PRO A 10 4.693 -5.895 -2.208 1.00 0.00 N ATOM 133 CA PRO A 10 5.000 -7.322 -2.286 1.00 0.00 C ATOM 134 C PRO A 10 3.735 -8.162 -2.541 1.00 0.00 C ATOM 135 O PRO A 10 2.619 -7.638 -2.575 1.00 0.00 O ATOM 136 CB PRO A 10 5.651 -7.649 -0.936 1.00 0.00 C ATOM 137 CG PRO A 10 4.900 -6.730 0.021 1.00 0.00 C ATOM 138 CD PRO A 10 4.682 -5.469 -0.815 1.00 0.00 C ATOM 0 HA PRO A 10 5.660 -7.558 -3.121 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.529 -8.699 -0.670 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.721 -7.443 -0.941 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.956 -7.168 0.344 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.480 -6.523 0.920 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.735 -4.993 -0.561 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.467 -4.737 -0.626 1.00 0.00 H new ATOM 146 N SER A 11 3.933 -9.477 -2.696 1.00 0.00 N ATOM 147 CA SER A 11 2.974 -10.528 -3.056 1.00 0.00 C ATOM 148 C SER A 11 1.525 -10.277 -2.615 1.00 0.00 C ATOM 149 O SER A 11 1.132 -10.616 -1.501 1.00 0.00 O ATOM 150 CB SER A 11 3.484 -11.869 -2.515 1.00 0.00 C ATOM 151 OG SER A 11 4.817 -12.078 -2.945 1.00 0.00 O ATOM 0 H SER A 11 4.864 -9.871 -2.558 1.00 0.00 H new ATOM 0 HA SER A 11 2.922 -10.534 -4.145 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.437 -11.875 -1.426 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.846 -12.680 -2.866 1.00 0.00 H new ATOM 0 HG SER A 11 5.142 -12.934 -2.597 1.00 0.00 H new ATOM 157 N GLY A 12 0.727 -9.687 -3.513 1.00 0.00 N ATOM 158 CA GLY A 12 -0.710 -9.486 -3.336 1.00 0.00 C ATOM 159 C GLY A 12 -1.119 -8.337 -2.407 1.00 0.00 C ATOM 160 O GLY A 12 -2.319 -8.180 -2.173 1.00 0.00 O ATOM 0 H GLY A 12 1.074 -9.329 -4.403 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.156 -9.311 -4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.141 -10.410 -2.950 1.00 0.00 H new ATOM 164 N MET A 13 -0.184 -7.541 -1.869 1.00 0.00 N ATOM 165 CA MET A 13 -0.517 -6.338 -1.090 1.00 0.00 C ATOM 166 C MET A 13 -0.938 -5.162 -1.989 1.00 0.00 C ATOM 167 O MET A 13 -0.792 -5.202 -3.210 1.00 0.00 O ATOM 168 CB MET A 13 0.653 -5.957 -0.171 1.00 0.00 C ATOM 169 CG MET A 13 0.856 -6.996 0.934 1.00 0.00 C ATOM 170 SD MET A 13 1.951 -6.425 2.255 1.00 0.00 S ATOM 171 CE MET A 13 1.990 -7.921 3.274 1.00 0.00 C ATOM 0 H MET A 13 0.818 -7.710 -1.960 1.00 0.00 H new ATOM 0 HA MET A 13 -1.380 -6.573 -0.468 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.566 -5.867 -0.760 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.464 -4.981 0.276 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.112 -7.257 1.361 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.268 -7.906 0.497 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.625 -7.752 4.144 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.980 -8.163 3.604 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.389 -8.750 2.689 1.00 0.00 H new ATOM 181 N CYS A 14 -1.470 -4.107 -1.369 1.00 0.00 N ATOM 182 CA CYS A 14 -2.109 -2.965 -2.020 1.00 0.00 C ATOM 183 C CYS A 14 -1.591 -1.632 -1.442 1.00 0.00 C ATOM 184 O CYS A 14 -1.114 -1.592 -0.305 1.00 0.00 O ATOM 185 CB CYS A 14 -3.623 -3.080 -1.800 1.00 0.00 C ATOM 186 SG CYS A 14 -4.448 -4.657 -2.156 1.00 0.00 S ATOM 0 H CYS A 14 -1.466 -4.023 -0.352 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.873 -2.974 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.824 -2.832 -0.758 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.103 -2.313 -2.408 1.00 0.00 H new ATOM 191 N CYS A 15 -1.716 -0.532 -2.200 1.00 0.00 N ATOM 192 CA CYS A 15 -1.126 0.773 -1.881 1.00 0.00 C ATOM 193 C CYS A 15 -2.192 1.832 -1.541 1.00 0.00 C ATOM 194 O CYS A 15 -3.016 2.194 -2.387 1.00 0.00 O ATOM 195 CB CYS A 15 -0.236 1.228 -3.047 1.00 0.00 C ATOM 196 SG CYS A 15 0.663 2.765 -2.704 1.00 0.00 S ATOM 0 H CYS A 15 -2.244 -0.527 -3.073 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.516 0.661 -0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.481 0.440 -3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.854 1.367 -3.934 1.00 0.00 H new ATOM 201 N SER A 16 -2.176 2.328 -0.298 1.00 0.00 N ATOM 202 CA SER A 16 -3.055 3.395 0.204 1.00 0.00 C ATOM 203 C SER A 16 -2.763 4.772 -0.409 1.00 0.00 C ATOM 204 O SER A 16 -1.681 5.036 -0.935 1.00 0.00 O ATOM 205 CB SER A 16 -2.957 3.497 1.733 1.00 0.00 C ATOM 206 OG SER A 16 -1.669 3.930 2.123 1.00 0.00 O ATOM 0 H SER A 16 -1.528 1.986 0.412 1.00 0.00 H new ATOM 0 HA SER A 16 -4.064 3.113 -0.098 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.708 4.193 2.105 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.171 2.527 2.182 1.00 0.00 H new ATOM 0 HG SER A 16 -1.004 3.264 1.850 1.00 0.00 H new ATOM 212 N GLN A 17 -3.726 5.691 -0.261 1.00 0.00 N ATOM 213 CA GLN A 17 -3.640 7.104 -0.652 1.00 0.00 C ATOM 214 C GLN A 17 -2.480 7.865 0.010 1.00 0.00 C ATOM 215 O GLN A 17 -2.083 8.919 -0.475 1.00 0.00 O ATOM 216 CB GLN A 17 -4.977 7.814 -0.349 1.00 0.00 C ATOM 217 CG GLN A 17 -5.408 7.802 1.132 1.00 0.00 C ATOM 218 CD GLN A 17 -6.341 6.643 1.460 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.071 5.493 1.141 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.479 6.918 2.058 1.00 0.00 N ATOM 0 H GLN A 17 -4.628 5.459 0.154 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.436 7.113 -1.723 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.903 8.850 -0.680 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.762 7.345 -0.943 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.522 7.741 1.764 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.905 8.743 1.370 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.698 7.879 2.321 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.143 6.170 2.259 1.00 0.00 H new HETATM 229 C1 NAL A 18 -3.351 7.012 4.247 1.00 0.00 C HETATM 230 C2 NAL A 18 -2.423 7.992 3.844 1.00 0.00 C HETATM 231 C3 NAL A 18 -2.813 9.345 3.810 1.00 0.00 C HETATM 232 C4 NAL A 18 -4.122 9.727 4.157 1.00 0.00 C HETATM 233 C4A NAL A 18 -5.052 8.750 4.551 1.00 0.00 C HETATM 234 C5 NAL A 18 -6.373 9.118 4.869 1.00 0.00 C HETATM 235 C6 NAL A 18 -7.294 8.142 5.285 1.00 0.00 C HETATM 236 C7 NAL A 18 -6.901 6.796 5.358 1.00 0.00 C HETATM 237 C8 NAL A 18 -5.592 6.415 5.005 1.00 0.00 C HETATM 238 C8A NAL A 18 -4.659 7.391 4.610 1.00 0.00 C HETATM 239 C9 NAL A 18 -1.043 7.591 3.350 1.00 0.00 C HETATM 240 CA NAL A 18 -0.823 7.906 1.861 1.00 0.00 C HETATM 241 C NAL A 18 0.550 7.428 1.359 1.00 0.00 C HETATM 242 N NAL A 18 -1.929 7.326 1.103 1.00 0.00 N HETATM 243 O NAL A 18 1.563 7.740 1.980 1.00 0.00 O HETATM 0 HA NAL A 18 -0.814 8.986 1.715 1.00 0.00 H new HETATM 0 H92 NAL A 18 -0.287 8.108 3.941 1.00 0.00 H new HETATM 0 H91 NAL A 18 -0.900 6.523 3.515 1.00 0.00 H new HETATM 0 H8 NAL A 18 -5.302 5.365 5.038 1.00 0.00 H new HETATM 0 H7 NAL A 18 -7.614 6.041 5.690 1.00 0.00 H new HETATM 0 H6 NAL A 18 -8.311 8.429 5.551 1.00 0.00 H new HETATM 0 H5 NAL A 18 -6.681 10.161 4.792 1.00 0.00 H new HETATM 0 H4 NAL A 18 -4.414 10.777 4.120 1.00 0.00 H new HETATM 0 H3 NAL A 18 -2.092 10.106 3.511 1.00 0.00 H new HETATM 0 H1 NAL A 18 -3.058 5.963 4.278 1.00 0.00 H new HETATM 0 H NAL A 18 -2.668 6.818 1.588 1.00 0.00 H new ATOM 255 N GLY A 19 0.597 6.650 0.266 1.00 0.00 N ATOM 256 CA GLY A 19 1.839 6.061 -0.238 1.00 0.00 C ATOM 257 C GLY A 19 2.349 4.918 0.642 1.00 0.00 C ATOM 258 O GLY A 19 3.526 4.562 0.567 1.00 0.00 O ATOM 0 H GLY A 19 -0.225 6.414 -0.289 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.676 5.690 -1.250 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.604 6.835 -0.301 1.00 0.00 H new ATOM 262 N TYR A 20 1.469 4.342 1.475 1.00 0.00 N ATOM 263 CA TYR A 20 1.779 3.233 2.373 1.00 0.00 C ATOM 264 C TYR A 20 1.062 1.957 1.923 1.00 0.00 C ATOM 265 O TYR A 20 -0.119 1.988 1.569 1.00 0.00 O ATOM 266 CB TYR A 20 1.473 3.612 3.834 1.00 0.00 C ATOM 267 CG TYR A 20 2.706 4.011 4.632 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.567 5.018 4.149 1.00 0.00 C ATOM 269 CD2 TYR A 20 3.004 3.364 5.850 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.742 5.347 4.849 1.00 0.00 C ATOM 271 CE2 TYR A 20 4.176 3.692 6.557 1.00 0.00 C ATOM 272 CZ TYR A 20 5.052 4.679 6.054 1.00 0.00 C ATOM 273 OH TYR A 20 6.189 4.977 6.735 1.00 0.00 O ATOM 0 H TYR A 20 0.498 4.647 1.540 1.00 0.00 H new ATOM 0 HA TYR A 20 2.848 3.024 2.325 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.761 4.437 3.845 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.990 2.768 4.326 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.323 5.540 3.236 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.331 2.615 6.241 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.405 6.108 4.466 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.406 3.189 7.485 1.00 0.00 H new ATOM 0 HH TYR A 20 6.242 4.423 7.542 1.00 0.00 H new ATOM 283 N CYS A 21 1.794 0.845 1.933 1.00 0.00 N ATOM 284 CA CYS A 21 1.442 -0.450 1.373 1.00 0.00 C ATOM 285 C CYS A 21 1.173 -1.480 2.473 1.00 0.00 C ATOM 286 O CYS A 21 1.937 -1.584 3.439 1.00 0.00 O ATOM 287 CB CYS A 21 2.600 -0.914 0.485 1.00 0.00 C ATOM 288 SG CYS A 21 2.433 -2.595 -0.154 1.00 0.00 S ATOM 0 H CYS A 21 2.717 0.829 2.366 1.00 0.00 H new ATOM 0 HA CYS A 21 0.526 -0.355 0.790 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.693 -0.227 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.527 -0.847 1.055 1.00 0.00 H new ATOM 293 N GLY A 22 0.119 -2.276 2.279 1.00 0.00 N ATOM 294 CA GLY A 22 -0.368 -3.278 3.224 1.00 0.00 C ATOM 295 C GLY A 22 -1.531 -4.081 2.639 1.00 0.00 C ATOM 296 O GLY A 22 -1.723 -4.120 1.422 1.00 0.00 O ATOM 0 H GLY A 22 -0.439 -2.237 1.426 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.445 -3.954 3.490 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.689 -2.787 4.143 1.00 0.00 H new ATOM 300 N LYS A 23 -2.313 -4.738 3.501 1.00 0.00 N ATOM 301 CA LYS A 23 -3.519 -5.476 3.109 1.00 0.00 C ATOM 302 C LYS A 23 -4.669 -5.119 4.050 1.00 0.00 C ATOM 303 O LYS A 23 -4.518 -5.187 5.266 1.00 0.00 O ATOM 304 CB LYS A 23 -3.215 -6.987 3.097 1.00 0.00 C ATOM 305 CG LYS A 23 -4.220 -7.798 2.263 1.00 0.00 C ATOM 306 CD LYS A 23 -3.956 -7.662 0.756 1.00 0.00 C ATOM 307 CE LYS A 23 -5.059 -8.350 -0.054 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.934 -8.038 -1.495 1.00 0.00 N ATOM 0 H LYS A 23 -2.125 -4.773 4.503 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.826 -5.195 2.101 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.212 -7.147 2.702 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.217 -7.360 4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.164 -8.849 2.548 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.232 -7.461 2.486 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.904 -6.607 0.485 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.990 -8.102 0.510 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.004 -9.429 0.094 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.035 -8.028 0.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.749 -8.431 -2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.908 -7.007 -1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.057 -8.457 -1.866 1.00 0.00 H new ATOM 322 N GLY A 24 -5.800 -4.693 3.479 1.00 0.00 N ATOM 323 CA GLY A 24 -6.980 -4.238 4.213 1.00 0.00 C ATOM 324 C GLY A 24 -7.745 -3.125 3.478 1.00 0.00 C ATOM 325 O GLY A 24 -7.303 -2.687 2.410 1.00 0.00 O ATOM 0 H GLY A 24 -5.921 -4.655 2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.648 -5.083 4.379 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -6.675 -3.876 5.195 1.00 0.00 H new ATOM 329 N PRO A 25 -8.876 -2.653 4.043 1.00 0.00 N ATOM 330 CA PRO A 25 -9.768 -1.666 3.431 1.00 0.00 C ATOM 331 C PRO A 25 -9.059 -0.435 2.864 1.00 0.00 C ATOM 332 O PRO A 25 -9.206 -0.136 1.685 1.00 0.00 O ATOM 333 CB PRO A 25 -10.795 -1.305 4.510 1.00 0.00 C ATOM 334 CG PRO A 25 -10.882 -2.586 5.334 1.00 0.00 C ATOM 335 CD PRO A 25 -9.447 -3.112 5.305 1.00 0.00 C ATOM 0 HA PRO A 25 -10.241 -2.096 2.548 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.468 -0.458 5.113 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -11.759 -1.036 4.078 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.219 -2.389 6.352 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.582 -3.299 4.899 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -8.875 -2.733 6.152 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -9.429 -4.200 5.369 1.00 0.00 H new ATOM 343 N LYS A 26 -8.247 0.250 3.674 1.00 0.00 N ATOM 344 CA LYS A 26 -7.516 1.467 3.281 1.00 0.00 C ATOM 345 C LYS A 26 -6.351 1.219 2.311 1.00 0.00 C ATOM 346 O LYS A 26 -5.800 2.173 1.771 1.00 0.00 O ATOM 347 CB LYS A 26 -7.049 2.214 4.546 1.00 0.00 C ATOM 348 CG LYS A 26 -8.041 3.308 4.977 1.00 0.00 C ATOM 349 CD LYS A 26 -9.474 2.824 5.267 1.00 0.00 C ATOM 350 CE LYS A 26 -10.427 3.997 5.526 1.00 0.00 C ATOM 351 NZ LYS A 26 -10.790 4.695 4.268 1.00 0.00 N ATOM 0 H LYS A 26 -8.073 -0.027 4.640 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.213 2.088 2.718 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.922 1.501 5.360 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.074 2.664 4.361 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.652 3.795 5.871 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.083 4.065 4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.838 2.239 4.423 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.467 2.163 6.134 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.331 3.631 6.013 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.958 4.703 6.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.449 5.472 4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.932 5.080 3.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.245 4.023 3.617 1.00 0.00 H new ATOM 365 N TYR A 27 -5.996 -0.043 2.058 1.00 0.00 N ATOM 366 CA TYR A 27 -4.937 -0.423 1.129 1.00 0.00 C ATOM 367 C TYR A 27 -5.516 -0.865 -0.216 1.00 0.00 C ATOM 368 O TYR A 27 -5.079 -0.365 -1.250 1.00 0.00 O ATOM 369 CB TYR A 27 -4.063 -1.511 1.769 1.00 0.00 C ATOM 370 CG TYR A 27 -3.387 -1.067 3.050 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.289 -0.188 2.983 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.864 -1.506 4.298 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.667 0.259 4.163 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.244 -1.066 5.482 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.149 -0.178 5.417 1.00 0.00 C ATOM 376 OH TYR A 27 -1.557 0.243 6.566 1.00 0.00 O ATOM 0 H TYR A 27 -6.447 -0.842 2.503 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.308 0.443 0.924 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.680 -2.385 1.977 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.301 -1.821 1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.923 0.144 2.023 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.706 -2.181 4.348 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.825 0.933 4.110 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.606 -1.408 6.440 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.017 -0.154 7.335 1.00 0.00 H new ATOM 386 N CYS A 28 -6.478 -1.800 -0.212 1.00 0.00 N ATOM 387 CA CYS A 28 -7.064 -2.384 -1.419 1.00 0.00 C ATOM 388 C CYS A 28 -8.373 -1.705 -1.862 1.00 0.00 C ATOM 389 O CYS A 28 -8.713 -1.765 -3.041 1.00 0.00 O ATOM 390 CB CYS A 28 -7.284 -3.877 -1.168 1.00 0.00 C ATOM 391 SG CYS A 28 -5.821 -4.821 -0.646 1.00 0.00 S ATOM 0 H CYS A 28 -6.875 -2.176 0.649 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.367 -2.225 -2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.054 -3.987 -0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.674 -4.325 -2.082 1.00 0.00 H new ATOM 396 N GLY A 29 -9.073 -1.030 -0.944 1.00 0.00 N ATOM 397 CA GLY A 29 -10.047 0.024 -1.222 1.00 0.00 C ATOM 398 C GLY A 29 -9.363 1.378 -1.019 1.00 0.00 C ATOM 399 O GLY A 29 -8.254 1.574 -1.517 1.00 0.00 O ATOM 0 H GLY A 29 -8.970 -1.213 0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.420 -0.064 -2.242 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.907 -0.070 -0.559 1.00 0.00 H new ATOM 403 N ARG A 30 -9.986 2.315 -0.295 1.00 0.00 N ATOM 404 CA ARG A 30 -9.438 3.631 0.059 1.00 0.00 C ATOM 405 C ARG A 30 -9.923 4.045 1.453 1.00 0.00 C ATOM 406 O ARG A 30 -9.306 4.943 2.073 1.00 0.00 O ATOM 407 CB ARG A 30 -9.847 4.649 -1.028 1.00 0.00 C ATOM 408 CG ARG A 30 -8.774 5.717 -1.297 1.00 0.00 C ATOM 409 CD ARG A 30 -7.754 5.354 -2.395 1.00 0.00 C ATOM 410 NE ARG A 30 -7.183 4.013 -2.212 1.00 0.00 N ATOM 411 CZ ARG A 30 -5.961 3.553 -2.407 1.00 0.00 C ATOM 412 NH1 ARG A 30 -4.949 4.262 -2.836 1.00 0.00 N ATOM 413 NH2 ARG A 30 -5.728 2.297 -2.158 1.00 0.00 N ATOM 414 OXT ARG A 30 -10.903 3.444 1.951 1.00 0.00 O ATOM 0 H ARG A 30 -10.925 2.172 0.076 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.349 3.593 0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.058 4.115 -1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.771 5.141 -0.726 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.270 6.647 -1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.234 5.910 -0.370 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.239 5.409 -3.369 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.950 6.090 -2.397 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.847 3.315 -1.875 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.073 5.252 -3.048 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.036 3.825 -2.959 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.480 1.696 -1.821 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.793 1.914 -2.300 1.00 0.00 H new TER 428 ARG A 30