USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 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 Set 1.1: A 1 VAL N :NH3+ -176:sc= 1.79 (180deg=1.08) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0.555 USER MOD Set 2.1: A 16 SER OG : rot -38:sc= 1.2 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -177:sc= 0.729 (180deg=0.711) USER MOD Single : A 11 SER OG : rot 180:sc=0.000576 USER MOD Single : A 13 MET CE :methyl 170:sc= 0 (180deg=-0.103) USER MOD Single : A 17 GLN : amide:sc= 0.85 K(o=0.85,f=-6.9!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 155:sc= 1.79 (180deg=1.61) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.065 -0.193 6.161 1.00 0.00 N ATOM 2 CA VAL A 1 2.365 0.465 6.438 1.00 0.00 C ATOM 3 C VAL A 1 3.480 -0.290 5.733 1.00 0.00 C ATOM 4 O VAL A 1 3.256 -1.406 5.274 1.00 0.00 O ATOM 5 CB VAL A 1 2.648 0.623 7.942 1.00 0.00 C ATOM 6 CG1 VAL A 1 1.678 1.639 8.556 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.563 -0.701 8.714 1.00 0.00 C ATOM 0 H1 VAL A 1 0.297 0.363 6.588 1.00 0.00 H new ATOM 0 H2 VAL A 1 0.919 -0.254 5.133 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.067 -1.150 6.568 1.00 0.00 H new ATOM 0 HA VAL A 1 2.315 1.479 6.042 1.00 0.00 H new ATOM 0 HB VAL A 1 3.675 0.979 8.029 1.00 0.00 H new ATOM 0 HG11 VAL A 1 1.887 1.744 9.621 1.00 0.00 H new ATOM 0 HG12 VAL A 1 1.803 2.604 8.065 1.00 0.00 H new ATOM 0 HG13 VAL A 1 0.654 1.293 8.419 1.00 0.00 H new ATOM 0 HG21 VAL A 1 2.773 -0.521 9.768 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.562 -1.120 8.609 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.294 -1.403 8.313 1.00 0.00 H new ATOM 19 N GLY A 2 4.636 0.362 5.579 1.00 0.00 N ATOM 20 CA GLY A 2 5.544 0.082 4.471 1.00 0.00 C ATOM 21 C GLY A 2 5.121 0.915 3.260 1.00 0.00 C ATOM 22 O GLY A 2 4.016 0.747 2.748 1.00 0.00 O ATOM 0 H GLY A 2 4.963 1.091 6.213 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.569 0.322 4.754 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.522 -0.980 4.225 1.00 0.00 H new ATOM 26 N GLU A 3 5.968 1.871 2.867 1.00 0.00 N ATOM 27 CA GLU A 3 5.865 2.655 1.629 1.00 0.00 C ATOM 28 C GLU A 3 5.467 1.771 0.430 1.00 0.00 C ATOM 29 O GLU A 3 5.941 0.642 0.312 1.00 0.00 O ATOM 30 CB GLU A 3 7.249 3.288 1.364 1.00 0.00 C ATOM 31 CG GLU A 3 7.306 4.303 0.206 1.00 0.00 C ATOM 32 CD GLU A 3 8.736 4.470 -0.328 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.650 4.763 0.474 1.00 0.00 O ATOM 34 OE2 GLU A 3 8.969 4.281 -1.546 1.00 0.00 O ATOM 0 H GLU A 3 6.780 2.132 3.426 1.00 0.00 H new ATOM 0 HA GLU A 3 5.093 3.416 1.745 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.582 3.785 2.275 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.961 2.489 1.158 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.652 3.973 -0.601 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.929 5.267 0.547 1.00 0.00 H new ATOM 41 N CYS A 4 4.669 2.303 -0.504 1.00 0.00 N ATOM 42 CA CYS A 4 4.624 1.763 -1.864 1.00 0.00 C ATOM 43 C CYS A 4 5.993 1.994 -2.519 1.00 0.00 C ATOM 44 O CYS A 4 6.227 3.058 -3.084 1.00 0.00 O ATOM 45 CB CYS A 4 3.474 2.376 -2.678 1.00 0.00 C ATOM 46 SG CYS A 4 1.888 2.456 -1.814 1.00 0.00 S ATOM 0 H CYS A 4 4.052 3.099 -0.343 1.00 0.00 H new ATOM 0 HA CYS A 4 4.421 0.693 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.758 3.384 -2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.345 1.795 -3.591 1.00 0.00 H new ATOM 51 N VAL A 5 6.904 1.022 -2.378 1.00 0.00 N ATOM 52 CA VAL A 5 8.363 1.107 -2.534 1.00 0.00 C ATOM 53 C VAL A 5 8.737 1.659 -3.908 1.00 0.00 C ATOM 54 O VAL A 5 8.806 0.919 -4.894 1.00 0.00 O ATOM 55 CB VAL A 5 9.043 -0.255 -2.264 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.573 -0.110 -2.278 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.644 -0.837 -0.899 1.00 0.00 C ATOM 0 H VAL A 5 6.615 0.076 -2.131 1.00 0.00 H new ATOM 0 HA VAL A 5 8.736 1.806 -1.785 1.00 0.00 H new ATOM 0 HB VAL A 5 8.710 -0.926 -3.056 1.00 0.00 H new ATOM 0 HG11 VAL A 5 11.032 -1.080 -2.086 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.895 0.257 -3.253 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.879 0.596 -1.505 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.145 -1.794 -0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.939 -0.147 -0.109 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.564 -0.984 -0.868 1.00 0.00 H new ATOM 67 N ARG A 6 8.927 2.982 -3.985 1.00 0.00 N ATOM 68 CA ARG A 6 9.045 3.765 -5.224 1.00 0.00 C ATOM 69 C ARG A 6 7.958 3.410 -6.262 1.00 0.00 C ATOM 70 O ARG A 6 8.236 3.328 -7.462 1.00 0.00 O ATOM 71 CB ARG A 6 10.489 3.682 -5.772 1.00 0.00 C ATOM 72 CG ARG A 6 11.609 3.858 -4.724 1.00 0.00 C ATOM 73 CD ARG A 6 11.531 5.168 -3.918 1.00 0.00 C ATOM 74 NE ARG A 6 11.440 4.922 -2.465 1.00 0.00 N ATOM 75 CZ ARG A 6 12.429 4.811 -1.589 1.00 0.00 C ATOM 76 NH1 ARG A 6 13.690 4.856 -1.956 1.00 0.00 N ATOM 77 NH2 ARG A 6 12.175 4.651 -0.316 1.00 0.00 N ATOM 0 H ARG A 6 9.006 3.562 -3.150 1.00 0.00 H new ATOM 0 HA ARG A 6 8.853 4.812 -4.988 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.619 2.715 -6.259 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.612 4.445 -6.541 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.576 3.017 -4.031 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.573 3.815 -5.231 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.412 5.775 -4.128 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.663 5.742 -4.243 1.00 0.00 H new ATOM 0 HE ARG A 6 10.497 4.825 -2.088 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.931 4.979 -2.939 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.428 4.768 -1.257 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.209 4.611 0.010 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.942 4.567 0.350 1.00 0.00 H new ATOM 91 N GLY A 7 6.738 3.130 -5.788 1.00 0.00 N ATOM 92 CA GLY A 7 5.508 2.938 -6.563 1.00 0.00 C ATOM 93 C GLY A 7 4.789 1.583 -6.432 1.00 0.00 C ATOM 94 O GLY A 7 3.701 1.460 -6.987 1.00 0.00 O ATOM 0 H GLY A 7 6.574 3.025 -4.787 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.805 3.721 -6.278 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.746 3.092 -7.615 1.00 0.00 H new ATOM 98 N ARG A 8 5.344 0.567 -5.744 1.00 0.00 N ATOM 99 CA ARG A 8 4.826 -0.812 -5.748 1.00 0.00 C ATOM 100 C ARG A 8 4.713 -1.461 -4.362 1.00 0.00 C ATOM 101 O ARG A 8 5.285 -0.976 -3.394 1.00 0.00 O ATOM 102 CB ARG A 8 5.714 -1.635 -6.693 1.00 0.00 C ATOM 103 CG ARG A 8 7.153 -1.830 -6.177 1.00 0.00 C ATOM 104 CD ARG A 8 8.172 -2.269 -7.241 1.00 0.00 C ATOM 105 NE ARG A 8 8.162 -1.442 -8.467 1.00 0.00 N ATOM 106 CZ ARG A 8 8.375 -0.136 -8.599 1.00 0.00 C ATOM 107 NH1 ARG A 8 8.712 0.653 -7.611 1.00 0.00 N ATOM 108 NH2 ARG A 8 8.230 0.436 -9.771 1.00 0.00 N ATOM 0 H ARG A 8 6.174 0.684 -5.163 1.00 0.00 H new ATOM 0 HA ARG A 8 3.794 -0.785 -6.098 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.257 -2.613 -6.847 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.749 -1.143 -7.665 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.494 -0.894 -5.734 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.139 -2.574 -5.380 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.171 -2.241 -6.805 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.972 -3.305 -7.514 1.00 0.00 H new ATOM 0 HE ARG A 8 7.964 -1.944 -9.333 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.826 0.273 -6.671 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.861 1.648 -7.781 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.954 -0.121 -10.580 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.393 1.438 -9.873 1.00 0.00 H new ATOM 122 N CYS A 9 4.015 -2.598 -4.284 1.00 0.00 N ATOM 123 CA CYS A 9 3.813 -3.382 -3.067 1.00 0.00 C ATOM 124 C CYS A 9 4.101 -4.873 -3.329 1.00 0.00 C ATOM 125 O CYS A 9 4.093 -5.290 -4.490 1.00 0.00 O ATOM 126 CB CYS A 9 2.368 -3.176 -2.584 1.00 0.00 C ATOM 127 SG CYS A 9 1.983 -1.490 -2.051 1.00 0.00 S ATOM 0 H CYS A 9 3.559 -3.011 -5.098 1.00 0.00 H new ATOM 0 HA CYS A 9 4.504 -3.048 -2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.687 -3.453 -3.389 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.175 -3.858 -1.755 1.00 0.00 H new ATOM 132 N PRO A 10 4.332 -5.686 -2.277 1.00 0.00 N ATOM 133 CA PRO A 10 4.420 -7.143 -2.380 1.00 0.00 C ATOM 134 C PRO A 10 3.197 -7.781 -3.057 1.00 0.00 C ATOM 135 O PRO A 10 2.093 -7.239 -3.002 1.00 0.00 O ATOM 136 CB PRO A 10 4.562 -7.650 -0.939 1.00 0.00 C ATOM 137 CG PRO A 10 5.179 -6.465 -0.201 1.00 0.00 C ATOM 138 CD PRO A 10 4.563 -5.260 -0.906 1.00 0.00 C ATOM 0 HA PRO A 10 5.265 -7.420 -3.010 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.597 -7.928 -0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.200 -8.532 -0.885 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.934 -6.480 0.861 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.266 -6.464 -0.277 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.631 -4.959 -0.427 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.232 -4.400 -0.870 1.00 0.00 H new ATOM 146 N SER A 11 3.397 -8.963 -3.647 1.00 0.00 N ATOM 147 CA SER A 11 2.440 -9.712 -4.471 1.00 0.00 C ATOM 148 C SER A 11 1.057 -9.877 -3.828 1.00 0.00 C ATOM 149 O SER A 11 0.836 -10.785 -3.031 1.00 0.00 O ATOM 150 CB SER A 11 3.035 -11.081 -4.822 1.00 0.00 C ATOM 151 OG SER A 11 4.310 -10.912 -5.414 1.00 0.00 O ATOM 0 H SER A 11 4.286 -9.454 -3.557 1.00 0.00 H new ATOM 0 HA SER A 11 2.274 -9.123 -5.373 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.119 -11.692 -3.924 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.373 -11.611 -5.507 1.00 0.00 H new ATOM 0 HG SER A 11 4.687 -11.789 -5.635 1.00 0.00 H new ATOM 157 N GLY A 12 0.121 -8.991 -4.190 1.00 0.00 N ATOM 158 CA GLY A 12 -1.269 -8.999 -3.727 1.00 0.00 C ATOM 159 C GLY A 12 -1.579 -8.005 -2.603 1.00 0.00 C ATOM 160 O GLY A 12 -2.753 -7.832 -2.277 1.00 0.00 O ATOM 0 H GLY A 12 0.318 -8.225 -4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.920 -8.783 -4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.517 -10.003 -3.383 1.00 0.00 H new ATOM 164 N MET A 13 -0.576 -7.332 -2.021 1.00 0.00 N ATOM 165 CA MET A 13 -0.805 -6.169 -1.160 1.00 0.00 C ATOM 166 C MET A 13 -1.131 -4.932 -2.008 1.00 0.00 C ATOM 167 O MET A 13 -0.844 -4.869 -3.203 1.00 0.00 O ATOM 168 CB MET A 13 0.405 -5.885 -0.264 1.00 0.00 C ATOM 169 CG MET A 13 0.710 -7.039 0.698 1.00 0.00 C ATOM 170 SD MET A 13 2.089 -6.735 1.836 1.00 0.00 S ATOM 171 CE MET A 13 1.393 -5.448 2.906 1.00 0.00 C ATOM 0 H MET A 13 0.407 -7.578 -2.134 1.00 0.00 H new ATOM 0 HA MET A 13 -1.655 -6.398 -0.517 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.278 -5.697 -0.888 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.222 -4.977 0.310 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.185 -7.252 1.283 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.930 -7.932 0.114 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.053 -5.287 3.758 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.295 -4.520 2.342 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.412 -5.762 3.262 1.00 0.00 H new ATOM 181 N CYS A 14 -1.722 -3.931 -1.358 1.00 0.00 N ATOM 182 CA CYS A 14 -2.455 -2.855 -2.015 1.00 0.00 C ATOM 183 C CYS A 14 -1.921 -1.491 -1.568 1.00 0.00 C ATOM 184 O CYS A 14 -1.906 -1.189 -0.373 1.00 0.00 O ATOM 185 CB CYS A 14 -3.949 -3.031 -1.712 1.00 0.00 C ATOM 186 SG CYS A 14 -4.570 -4.709 -2.040 1.00 0.00 S ATOM 0 H CYS A 14 -1.703 -3.845 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.314 -2.899 -3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.130 -2.784 -0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.518 -2.319 -2.310 1.00 0.00 H new ATOM 191 N CYS A 15 -1.449 -0.691 -2.531 1.00 0.00 N ATOM 192 CA CYS A 15 -0.970 0.669 -2.304 1.00 0.00 C ATOM 193 C CYS A 15 -2.138 1.609 -1.974 1.00 0.00 C ATOM 194 O CYS A 15 -2.931 1.947 -2.851 1.00 0.00 O ATOM 195 CB CYS A 15 -0.203 1.167 -3.537 1.00 0.00 C ATOM 196 SG CYS A 15 0.536 2.801 -3.287 1.00 0.00 S ATOM 0 H CYS A 15 -1.390 -0.980 -3.507 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.293 0.663 -1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.581 0.452 -3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.880 1.206 -4.390 1.00 0.00 H new ATOM 201 N SER A 16 -2.253 2.022 -0.709 1.00 0.00 N ATOM 202 CA SER A 16 -3.229 3.034 -0.297 1.00 0.00 C ATOM 203 C SER A 16 -2.833 4.444 -0.756 1.00 0.00 C ATOM 204 O SER A 16 -1.650 4.757 -0.918 1.00 0.00 O ATOM 205 CB SER A 16 -3.459 2.986 1.217 1.00 0.00 C ATOM 206 OG SER A 16 -2.321 3.368 1.971 1.00 0.00 O ATOM 0 H SER A 16 -1.676 1.667 0.054 1.00 0.00 H new ATOM 0 HA SER A 16 -4.170 2.795 -0.793 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.291 3.642 1.472 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.751 1.975 1.501 1.00 0.00 H new ATOM 0 HG SER A 16 -1.511 3.027 1.536 1.00 0.00 H new ATOM 212 N GLN A 17 -3.832 5.327 -0.880 1.00 0.00 N ATOM 213 CA GLN A 17 -3.718 6.720 -1.333 1.00 0.00 C ATOM 214 C GLN A 17 -2.744 7.578 -0.506 1.00 0.00 C ATOM 215 O GLN A 17 -2.290 8.622 -0.964 1.00 0.00 O ATOM 216 CB GLN A 17 -5.119 7.368 -1.364 1.00 0.00 C ATOM 217 CG GLN A 17 -5.831 7.492 -0.001 1.00 0.00 C ATOM 218 CD GLN A 17 -6.723 6.296 0.309 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.302 5.147 0.300 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.986 6.525 0.600 1.00 0.00 N ATOM 0 H GLN A 17 -4.794 5.075 -0.655 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.291 6.685 -2.335 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.029 8.364 -1.797 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.753 6.786 -2.032 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.084 7.596 0.786 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.433 8.401 0.008 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.342 7.481 0.609 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.609 5.747 0.817 1.00 0.00 H new HETATM 229 C1 NAL A 18 -4.036 6.232 3.284 1.00 0.00 C HETATM 230 C2 NAL A 18 -3.161 7.321 3.464 1.00 0.00 C HETATM 231 C3 NAL A 18 -3.656 8.526 3.993 1.00 0.00 C HETATM 232 C4 NAL A 18 -5.017 8.655 4.337 1.00 0.00 C HETATM 233 C4A NAL A 18 -5.893 7.571 4.146 1.00 0.00 C HETATM 234 C5 NAL A 18 -7.258 7.687 4.470 1.00 0.00 C HETATM 235 C6 NAL A 18 -8.124 6.593 4.288 1.00 0.00 C HETATM 236 C7 NAL A 18 -7.631 5.389 3.756 1.00 0.00 C HETATM 237 C8 NAL A 18 -6.274 5.278 3.407 1.00 0.00 C HETATM 238 C8A NAL A 18 -5.399 6.359 3.615 1.00 0.00 C HETATM 239 C9 NAL A 18 -1.708 7.206 3.028 1.00 0.00 C HETATM 240 CA NAL A 18 -1.431 7.729 1.608 1.00 0.00 C HETATM 241 C NAL A 18 0.028 7.446 1.200 1.00 0.00 C HETATM 242 N NAL A 18 -2.405 7.122 0.703 1.00 0.00 N HETATM 243 O NAL A 18 0.935 7.993 1.822 1.00 0.00 O HETATM 0 HA NAL A 18 -1.547 8.812 1.563 1.00 0.00 H new HETATM 0 H92 NAL A 18 -1.084 7.755 3.733 1.00 0.00 H new HETATM 0 H91 NAL A 18 -1.406 6.160 3.083 1.00 0.00 H new HETATM 0 H8 NAL A 18 -5.899 4.351 2.974 1.00 0.00 H new HETATM 0 H7 NAL A 18 -8.301 4.541 3.614 1.00 0.00 H new HETATM 0 H6 NAL A 18 -9.176 6.679 4.559 1.00 0.00 H new HETATM 0 H5 NAL A 18 -7.645 8.627 4.863 1.00 0.00 H new HETATM 0 H4 NAL A 18 -5.390 9.592 4.750 1.00 0.00 H new HETATM 0 H3 NAL A 18 -2.981 9.369 4.139 1.00 0.00 H new HETATM 0 H1 NAL A 18 -3.658 5.290 2.888 1.00 0.00 H new HETATM 0 H NAL A 18 -3.104 6.475 1.066 1.00 0.00 H new ATOM 255 N GLY A 19 0.267 6.585 0.199 1.00 0.00 N ATOM 256 CA GLY A 19 1.602 6.170 -0.243 1.00 0.00 C ATOM 257 C GLY A 19 2.127 4.911 0.458 1.00 0.00 C ATOM 258 O GLY A 19 3.327 4.646 0.406 1.00 0.00 O ATOM 0 H GLY A 19 -0.483 6.149 -0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.579 5.992 -1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.301 6.988 -0.070 1.00 0.00 H new ATOM 262 N TYR A 20 1.247 4.136 1.110 1.00 0.00 N ATOM 263 CA TYR A 20 1.613 2.990 1.950 1.00 0.00 C ATOM 264 C TYR A 20 0.822 1.732 1.585 1.00 0.00 C ATOM 265 O TYR A 20 -0.400 1.787 1.410 1.00 0.00 O ATOM 266 CB TYR A 20 1.413 3.346 3.430 1.00 0.00 C ATOM 267 CG TYR A 20 2.417 4.361 3.942 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.657 3.925 4.442 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.139 5.738 3.867 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.629 4.857 4.846 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.108 6.680 4.259 1.00 0.00 C ATOM 272 CZ TYR A 20 4.360 6.238 4.746 1.00 0.00 C ATOM 273 OH TYR A 20 5.309 7.137 5.120 1.00 0.00 O ATOM 0 H TYR A 20 0.240 4.294 1.066 1.00 0.00 H new ATOM 0 HA TYR A 20 2.665 2.766 1.771 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.406 3.739 3.570 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.487 2.438 4.028 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.864 2.868 4.516 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.178 6.074 3.507 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.579 4.517 5.232 1.00 0.00 H new ATOM 0 HE2 TYR A 20 2.896 7.737 4.188 1.00 0.00 H new ATOM 0 HH TYR A 20 4.968 8.046 4.989 1.00 0.00 H new ATOM 283 N CYS A 21 1.523 0.600 1.520 1.00 0.00 N ATOM 284 CA CYS A 21 0.981 -0.728 1.255 1.00 0.00 C ATOM 285 C CYS A 21 0.172 -1.280 2.437 1.00 0.00 C ATOM 286 O CYS A 21 0.407 -0.922 3.595 1.00 0.00 O ATOM 287 CB CYS A 21 2.150 -1.683 0.980 1.00 0.00 C ATOM 288 SG CYS A 21 3.182 -1.227 -0.430 1.00 0.00 S ATOM 0 H CYS A 21 2.534 0.586 1.658 1.00 0.00 H new ATOM 0 HA CYS A 21 0.310 -0.649 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.777 -1.734 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.752 -2.684 0.813 1.00 0.00 H new ATOM 293 N GLY A 22 -0.719 -2.231 2.146 1.00 0.00 N ATOM 294 CA GLY A 22 -1.411 -3.039 3.147 1.00 0.00 C ATOM 295 C GLY A 22 -2.453 -3.978 2.538 1.00 0.00 C ATOM 296 O GLY A 22 -2.446 -4.249 1.336 1.00 0.00 O ATOM 0 H GLY A 22 -0.983 -2.464 1.189 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.679 -3.627 3.701 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.899 -2.380 3.865 1.00 0.00 H new ATOM 300 N LYS A 23 -3.342 -4.482 3.400 1.00 0.00 N ATOM 301 CA LYS A 23 -4.531 -5.279 3.075 1.00 0.00 C ATOM 302 C LYS A 23 -5.671 -4.859 4.018 1.00 0.00 C ATOM 303 O LYS A 23 -5.433 -4.108 4.964 1.00 0.00 O ATOM 304 CB LYS A 23 -4.182 -6.777 3.187 1.00 0.00 C ATOM 305 CG LYS A 23 -4.899 -7.627 2.127 1.00 0.00 C ATOM 306 CD LYS A 23 -4.184 -7.625 0.769 1.00 0.00 C ATOM 307 CE LYS A 23 -4.972 -8.445 -0.263 1.00 0.00 C ATOM 308 NZ LYS A 23 -6.053 -7.660 -0.905 1.00 0.00 N ATOM 0 H LYS A 23 -3.245 -4.336 4.405 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.864 -5.104 2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.105 -6.905 3.083 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.451 -7.137 4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.980 -8.653 2.487 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.915 -7.254 1.997 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.069 -6.601 0.415 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.182 -8.038 0.880 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.289 -8.811 -1.029 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.403 -9.320 0.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.268 -8.064 -1.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.905 -7.691 -0.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.745 -6.673 -1.018 1.00 0.00 H new ATOM 322 N GLY A 24 -6.898 -5.320 3.779 1.00 0.00 N ATOM 323 CA GLY A 24 -8.060 -4.911 4.574 1.00 0.00 C ATOM 324 C GLY A 24 -8.529 -3.471 4.297 1.00 0.00 C ATOM 325 O GLY A 24 -8.069 -2.827 3.346 1.00 0.00 O ATOM 0 H GLY A 24 -7.116 -5.983 3.035 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.884 -5.596 4.374 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.816 -5.006 5.632 1.00 0.00 H new ATOM 329 N PRO A 25 -9.477 -2.951 5.101 1.00 0.00 N ATOM 330 CA PRO A 25 -10.292 -1.792 4.737 1.00 0.00 C ATOM 331 C PRO A 25 -9.502 -0.509 4.472 1.00 0.00 C ATOM 332 O PRO A 25 -9.817 0.200 3.519 1.00 0.00 O ATOM 333 CB PRO A 25 -11.345 -1.639 5.843 1.00 0.00 C ATOM 334 CG PRO A 25 -10.784 -2.446 7.013 1.00 0.00 C ATOM 335 CD PRO A 25 -9.990 -3.551 6.322 1.00 0.00 C ATOM 0 HA PRO A 25 -10.763 -1.969 3.770 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.488 -0.593 6.114 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.315 -2.022 5.525 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.150 -1.836 7.656 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.578 -2.852 7.640 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.178 -3.907 6.956 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.623 -4.411 6.102 1.00 0.00 H new ATOM 343 N LYS A 26 -8.444 -0.230 5.246 1.00 0.00 N ATOM 344 CA LYS A 26 -7.628 0.985 5.076 1.00 0.00 C ATOM 345 C LYS A 26 -6.706 0.973 3.844 1.00 0.00 C ATOM 346 O LYS A 26 -5.976 1.947 3.641 1.00 0.00 O ATOM 347 CB LYS A 26 -6.794 1.281 6.340 1.00 0.00 C ATOM 348 CG LYS A 26 -6.732 2.804 6.595 1.00 0.00 C ATOM 349 CD LYS A 26 -5.446 3.300 7.276 1.00 0.00 C ATOM 350 CE LYS A 26 -4.151 3.011 6.497 1.00 0.00 C ATOM 351 NZ LYS A 26 -4.197 3.464 5.085 1.00 0.00 N ATOM 0 H LYS A 26 -8.129 -0.835 6.004 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.355 1.780 4.910 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.235 0.779 7.201 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.786 0.884 6.221 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.842 3.321 5.642 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.584 3.088 7.212 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.526 4.376 7.433 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.372 2.839 8.261 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.317 3.500 7.000 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.954 1.939 6.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.315 3.194 4.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.004 3.018 4.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.305 4.498 5.055 1.00 0.00 H new ATOM 365 N TYR A 27 -6.670 -0.119 3.072 1.00 0.00 N ATOM 366 CA TYR A 27 -5.695 -0.305 1.992 1.00 0.00 C ATOM 367 C TYR A 27 -6.261 -0.954 0.726 1.00 0.00 C ATOM 368 O TYR A 27 -5.803 -0.630 -0.366 1.00 0.00 O ATOM 369 CB TYR A 27 -4.523 -1.147 2.509 1.00 0.00 C ATOM 370 CG TYR A 27 -3.813 -0.607 3.740 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.728 0.276 3.587 1.00 0.00 C ATOM 372 CD2 TYR A 27 -4.172 -1.051 5.027 1.00 0.00 C ATOM 373 CE1 TYR A 27 -2.002 0.713 4.708 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.437 -0.641 6.154 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.340 0.233 5.993 1.00 0.00 C ATOM 376 OH TYR A 27 -1.597 0.615 7.068 1.00 0.00 O ATOM 0 H TYR A 27 -7.317 -0.900 3.179 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.376 0.696 1.700 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.891 -2.148 2.735 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.792 -1.250 1.707 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.451 0.620 2.601 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.018 -1.711 5.150 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.189 1.413 4.588 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.710 -0.993 7.138 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.958 0.200 7.879 1.00 0.00 H new ATOM 386 N CYS A 28 -7.217 -1.880 0.863 1.00 0.00 N ATOM 387 CA CYS A 28 -7.728 -2.687 -0.243 1.00 0.00 C ATOM 388 C CYS A 28 -9.220 -3.056 -0.136 1.00 0.00 C ATOM 389 O CYS A 28 -9.718 -3.832 -0.951 1.00 0.00 O ATOM 390 CB CYS A 28 -6.883 -3.964 -0.311 1.00 0.00 C ATOM 391 SG CYS A 28 -6.581 -4.487 -2.014 1.00 0.00 S ATOM 0 H CYS A 28 -7.661 -2.090 1.757 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.650 -2.085 -1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.930 -3.795 0.191 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.390 -4.763 0.229 1.00 0.00 H new ATOM 396 N GLY A 29 -9.929 -2.598 0.905 1.00 0.00 N ATOM 397 CA GLY A 29 -11.238 -3.143 1.280 1.00 0.00 C ATOM 398 C GLY A 29 -11.094 -4.508 1.964 1.00 0.00 C ATOM 399 O GLY A 29 -11.438 -4.649 3.136 1.00 0.00 O ATOM 0 H GLY A 29 -9.610 -1.840 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.746 -2.449 1.950 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.862 -3.242 0.392 1.00 0.00 H new ATOM 403 N ARG A 30 -10.536 -5.489 1.241 1.00 0.00 N ATOM 404 CA ARG A 30 -10.278 -6.865 1.682 1.00 0.00 C ATOM 405 C ARG A 30 -8.779 -7.172 1.668 1.00 0.00 C ATOM 406 O ARG A 30 -8.285 -7.586 2.747 1.00 0.00 O ATOM 407 CB ARG A 30 -11.131 -7.830 0.827 1.00 0.00 C ATOM 408 CG ARG A 30 -10.966 -9.347 1.061 1.00 0.00 C ATOM 409 CD ARG A 30 -11.225 -9.834 2.499 1.00 0.00 C ATOM 410 NE ARG A 30 -10.107 -9.452 3.363 1.00 0.00 N ATOM 411 CZ ARG A 30 -10.009 -9.353 4.670 1.00 0.00 C ATOM 412 NH1 ARG A 30 -10.865 -9.904 5.496 1.00 0.00 N ATOM 413 NH2 ARG A 30 -9.007 -8.643 5.121 1.00 0.00 N ATOM 414 OXT ARG A 30 -8.127 -7.013 0.616 1.00 0.00 O ATOM 0 H ARG A 30 -10.236 -5.334 0.279 1.00 0.00 H new ATOM 0 HA ARG A 30 -10.581 -7.001 2.720 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.180 -7.580 0.988 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.912 -7.629 -0.222 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.644 -9.875 0.391 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.953 -9.631 0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.152 -9.403 2.877 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.350 -10.917 2.509 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.250 -9.221 2.861 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.653 -10.440 5.132 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.743 -9.797 6.503 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.358 -8.205 4.468 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.875 -8.527 6.126 1.00 0.00 H new TER 428 ARG A 30