USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, 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 NoAdj-H: A 18 NAL H : A 18 NAL N : A 17 GLN C :(H bumps) USER MOD Single : A 1 VAL N :NH3+ -166:sc= 1.04 (180deg=0.656) USER MOD Single : A 11 SER OG : rot 180:sc= 0.972 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -101:sc= 1.27 USER MOD Single : A 17 GLN : amide:sc= 3.2 K(o=3.2,f=-4.8!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= 2.42 (180deg=2.23) USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 1.03 (180deg=0.939) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.586 0.254 4.642 1.00 0.00 N ATOM 2 CA VAL A 1 3.951 1.252 5.672 1.00 0.00 C ATOM 3 C VAL A 1 5.352 1.771 5.368 1.00 0.00 C ATOM 4 O VAL A 1 6.110 1.063 4.712 1.00 0.00 O ATOM 5 CB VAL A 1 3.808 0.667 7.093 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.799 -0.468 7.386 1.00 0.00 C ATOM 7 CG2 VAL A 1 3.934 1.746 8.173 1.00 0.00 C ATOM 0 H1 VAL A 1 2.564 0.065 4.688 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.828 0.623 3.700 1.00 0.00 H new ATOM 0 H3 VAL A 1 4.109 -0.629 4.813 1.00 0.00 H new ATOM 0 HA VAL A 1 3.264 2.097 5.642 1.00 0.00 H new ATOM 0 HB VAL A 1 2.803 0.246 7.123 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.644 -0.833 8.401 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.639 -1.282 6.679 1.00 0.00 H new ATOM 0 HG13 VAL A 1 5.819 -0.096 7.286 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.827 1.290 9.157 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.911 2.223 8.098 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.153 2.494 8.033 1.00 0.00 H new ATOM 19 N GLY A 2 5.669 3.014 5.739 1.00 0.00 N ATOM 20 CA GLY A 2 6.938 3.672 5.413 1.00 0.00 C ATOM 21 C GLY A 2 6.987 4.201 3.976 1.00 0.00 C ATOM 22 O GLY A 2 7.385 5.343 3.762 1.00 0.00 O ATOM 0 H GLY A 2 5.040 3.603 6.285 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.100 4.499 6.104 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.755 2.967 5.563 1.00 0.00 H new ATOM 26 N GLU A 3 6.560 3.389 3.001 1.00 0.00 N ATOM 27 CA GLU A 3 6.462 3.754 1.586 1.00 0.00 C ATOM 28 C GLU A 3 5.475 2.829 0.838 1.00 0.00 C ATOM 29 O GLU A 3 5.066 1.778 1.349 1.00 0.00 O ATOM 30 CB GLU A 3 7.873 3.640 0.966 1.00 0.00 C ATOM 31 CG GLU A 3 8.161 4.639 -0.170 1.00 0.00 C ATOM 32 CD GLU A 3 9.438 4.279 -0.948 1.00 0.00 C ATOM 33 OE1 GLU A 3 10.410 3.783 -0.337 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.485 4.456 -2.188 1.00 0.00 O ATOM 0 H GLU A 3 6.264 2.430 3.183 1.00 0.00 H new ATOM 0 HA GLU A 3 6.085 4.773 1.496 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.613 3.783 1.753 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.006 2.628 0.584 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.314 4.662 -0.855 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.261 5.641 0.246 1.00 0.00 H new ATOM 41 N CYS A 4 5.132 3.204 -0.398 1.00 0.00 N ATOM 42 CA CYS A 4 4.973 2.315 -1.547 1.00 0.00 C ATOM 43 C CYS A 4 6.244 2.432 -2.395 1.00 0.00 C ATOM 44 O CYS A 4 6.484 3.485 -2.980 1.00 0.00 O ATOM 45 CB CYS A 4 3.728 2.678 -2.363 1.00 0.00 C ATOM 46 SG CYS A 4 2.179 2.684 -1.436 1.00 0.00 S ATOM 0 H CYS A 4 4.950 4.180 -0.633 1.00 0.00 H new ATOM 0 HA CYS A 4 4.833 1.287 -1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.875 3.665 -2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.636 1.973 -3.189 1.00 0.00 H new ATOM 51 N VAL A 5 7.064 1.378 -2.417 1.00 0.00 N ATOM 52 CA VAL A 5 8.441 1.318 -2.926 1.00 0.00 C ATOM 53 C VAL A 5 8.510 1.834 -4.363 1.00 0.00 C ATOM 54 O VAL A 5 8.174 1.114 -5.306 1.00 0.00 O ATOM 55 CB VAL A 5 9.020 -0.108 -2.800 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.483 -0.157 -3.269 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.978 -0.598 -1.344 1.00 0.00 C ATOM 0 H VAL A 5 6.762 0.475 -2.052 1.00 0.00 H new ATOM 0 HA VAL A 5 9.061 1.971 -2.312 1.00 0.00 H new ATOM 0 HB VAL A 5 8.404 -0.750 -3.429 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.863 -1.174 -3.169 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.541 0.151 -4.313 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.084 0.517 -2.658 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.392 -1.605 -1.287 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.566 0.072 -0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.946 -0.610 -0.994 1.00 0.00 H new ATOM 67 N ARG A 6 8.885 3.111 -4.514 1.00 0.00 N ATOM 68 CA ARG A 6 8.859 3.897 -5.759 1.00 0.00 C ATOM 69 C ARG A 6 7.518 3.807 -6.517 1.00 0.00 C ATOM 70 O ARG A 6 7.477 3.949 -7.735 1.00 0.00 O ATOM 71 CB ARG A 6 10.081 3.559 -6.640 1.00 0.00 C ATOM 72 CG ARG A 6 11.431 3.415 -5.908 1.00 0.00 C ATOM 73 CD ARG A 6 11.799 4.587 -4.976 1.00 0.00 C ATOM 74 NE ARG A 6 11.815 4.183 -3.555 1.00 0.00 N ATOM 75 CZ ARG A 6 12.788 3.562 -2.899 1.00 0.00 C ATOM 76 NH1 ARG A 6 13.918 3.238 -3.484 1.00 0.00 N ATOM 77 NH2 ARG A 6 12.648 3.239 -1.639 1.00 0.00 N ATOM 0 H ARG A 6 9.235 3.656 -3.726 1.00 0.00 H new ATOM 0 HA ARG A 6 8.937 4.947 -5.479 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.876 2.627 -7.167 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.183 4.337 -7.397 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.412 2.497 -5.321 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.220 3.302 -6.652 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.779 4.976 -5.253 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.084 5.398 -5.114 1.00 0.00 H new ATOM 0 HE ARG A 6 10.980 4.408 -3.014 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.066 3.463 -4.468 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.648 2.761 -2.955 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.783 3.464 -1.148 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.404 2.762 -1.148 1.00 0.00 H new ATOM 91 N GLY A 7 6.426 3.556 -5.784 1.00 0.00 N ATOM 92 CA GLY A 7 5.063 3.361 -6.276 1.00 0.00 C ATOM 93 C GLY A 7 4.535 1.922 -6.173 1.00 0.00 C ATOM 94 O GLY A 7 3.334 1.730 -6.355 1.00 0.00 O ATOM 0 H GLY A 7 6.478 3.480 -4.768 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.395 4.018 -5.720 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.021 3.673 -7.319 1.00 0.00 H new ATOM 98 N ARG A 8 5.375 0.915 -5.871 1.00 0.00 N ATOM 99 CA ARG A 8 4.967 -0.499 -5.802 1.00 0.00 C ATOM 100 C ARG A 8 4.779 -0.989 -4.364 1.00 0.00 C ATOM 101 O ARG A 8 5.174 -0.337 -3.403 1.00 0.00 O ATOM 102 CB ARG A 8 5.993 -1.388 -6.544 1.00 0.00 C ATOM 103 CG ARG A 8 5.315 -2.245 -7.627 1.00 0.00 C ATOM 104 CD ARG A 8 6.073 -3.544 -7.941 1.00 0.00 C ATOM 105 NE ARG A 8 5.739 -4.613 -6.976 1.00 0.00 N ATOM 106 CZ ARG A 8 5.692 -5.924 -7.183 1.00 0.00 C ATOM 107 NH1 ARG A 8 6.080 -6.484 -8.303 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.234 -6.691 -6.229 1.00 0.00 N ATOM 0 H ARG A 8 6.363 1.062 -5.667 1.00 0.00 H new ATOM 0 HA ARG A 8 3.997 -0.576 -6.292 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.758 -0.760 -7.001 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.499 -2.037 -5.829 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.304 -2.492 -7.304 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.223 -1.657 -8.540 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.828 -3.874 -8.951 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.146 -3.355 -7.919 1.00 0.00 H new ATOM 0 HE ARG A 8 5.516 -4.304 -6.030 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.438 -5.907 -9.064 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.024 -7.496 -8.413 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.922 -6.280 -5.349 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.188 -7.701 -6.364 1.00 0.00 H new ATOM 122 N CYS A 9 4.229 -2.195 -4.227 1.00 0.00 N ATOM 123 CA CYS A 9 4.128 -2.930 -2.971 1.00 0.00 C ATOM 124 C CYS A 9 4.498 -4.409 -3.181 1.00 0.00 C ATOM 125 O CYS A 9 4.601 -4.846 -4.335 1.00 0.00 O ATOM 126 CB CYS A 9 2.703 -2.741 -2.429 1.00 0.00 C ATOM 127 SG CYS A 9 2.386 -1.058 -1.854 1.00 0.00 S ATOM 0 H CYS A 9 3.828 -2.703 -5.016 1.00 0.00 H new ATOM 0 HA CYS A 9 4.834 -2.548 -2.234 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.986 -2.993 -3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.537 -3.437 -1.607 1.00 0.00 H new ATOM 132 N PRO A 10 4.708 -5.193 -2.102 1.00 0.00 N ATOM 133 CA PRO A 10 4.862 -6.648 -2.172 1.00 0.00 C ATOM 134 C PRO A 10 3.746 -7.320 -2.983 1.00 0.00 C ATOM 135 O PRO A 10 2.604 -6.859 -2.973 1.00 0.00 O ATOM 136 CB PRO A 10 4.864 -7.130 -0.718 1.00 0.00 C ATOM 137 CG PRO A 10 5.408 -5.929 0.052 1.00 0.00 C ATOM 138 CD PRO A 10 4.849 -4.737 -0.725 1.00 0.00 C ATOM 0 HA PRO A 10 5.783 -6.915 -2.691 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.863 -7.402 -0.383 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.494 -8.010 -0.587 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.071 -5.928 1.089 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.498 -5.922 0.071 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.889 -4.420 -0.318 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.520 -3.880 -0.663 1.00 0.00 H new ATOM 146 N SER A 11 4.080 -8.406 -3.690 1.00 0.00 N ATOM 147 CA SER A 11 3.189 -9.119 -4.618 1.00 0.00 C ATOM 148 C SER A 11 2.011 -9.789 -3.892 1.00 0.00 C ATOM 149 O SER A 11 2.052 -10.977 -3.582 1.00 0.00 O ATOM 150 CB SER A 11 3.993 -10.139 -5.435 1.00 0.00 C ATOM 151 OG SER A 11 5.007 -9.491 -6.195 1.00 0.00 O ATOM 0 H SER A 11 5.007 -8.828 -3.631 1.00 0.00 H new ATOM 0 HA SER A 11 2.756 -8.385 -5.298 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.445 -10.872 -4.767 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.326 -10.685 -6.102 1.00 0.00 H new ATOM 0 HG SER A 11 5.509 -10.159 -6.707 1.00 0.00 H new ATOM 157 N GLY A 12 0.969 -9.000 -3.612 1.00 0.00 N ATOM 158 CA GLY A 12 -0.218 -9.372 -2.838 1.00 0.00 C ATOM 159 C GLY A 12 -0.727 -8.255 -1.914 1.00 0.00 C ATOM 160 O GLY A 12 -1.887 -8.289 -1.502 1.00 0.00 O ATOM 0 H GLY A 12 0.929 -8.034 -3.937 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.015 -9.655 -3.525 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.012 -10.252 -2.237 1.00 0.00 H new ATOM 164 N MET A 13 0.096 -7.242 -1.618 1.00 0.00 N ATOM 165 CA MET A 13 -0.314 -6.008 -0.937 1.00 0.00 C ATOM 166 C MET A 13 -0.984 -5.018 -1.916 1.00 0.00 C ATOM 167 O MET A 13 -1.073 -5.264 -3.117 1.00 0.00 O ATOM 168 CB MET A 13 0.916 -5.382 -0.255 1.00 0.00 C ATOM 169 CG MET A 13 1.407 -6.206 0.940 1.00 0.00 C ATOM 170 SD MET A 13 0.257 -6.255 2.343 1.00 0.00 S ATOM 171 CE MET A 13 1.187 -7.335 3.462 1.00 0.00 C ATOM 0 H MET A 13 1.089 -7.258 -1.851 1.00 0.00 H new ATOM 0 HA MET A 13 -1.060 -6.247 -0.179 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.722 -5.287 -0.983 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.669 -4.375 0.080 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.599 -7.226 0.608 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.359 -5.798 1.280 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.623 -7.475 4.384 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.348 -8.301 2.984 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.150 -6.879 3.691 1.00 0.00 H new ATOM 181 N CYS A 14 -1.451 -3.885 -1.386 1.00 0.00 N ATOM 182 CA CYS A 14 -1.932 -2.707 -2.104 1.00 0.00 C ATOM 183 C CYS A 14 -1.202 -1.445 -1.602 1.00 0.00 C ATOM 184 O CYS A 14 -0.609 -1.461 -0.520 1.00 0.00 O ATOM 185 CB CYS A 14 -3.440 -2.550 -1.886 1.00 0.00 C ATOM 186 SG CYS A 14 -4.519 -3.927 -2.343 1.00 0.00 S ATOM 0 H CYS A 14 -1.506 -3.760 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.730 -2.834 -3.168 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.603 -2.336 -0.830 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.767 -1.672 -2.443 1.00 0.00 H new ATOM 191 N CYS A 15 -1.278 -0.349 -2.370 1.00 0.00 N ATOM 192 CA CYS A 15 -0.736 0.963 -2.008 1.00 0.00 C ATOM 193 C CYS A 15 -1.859 1.900 -1.542 1.00 0.00 C ATOM 194 O CYS A 15 -2.786 2.180 -2.302 1.00 0.00 O ATOM 195 CB CYS A 15 0.012 1.562 -3.205 1.00 0.00 C ATOM 196 SG CYS A 15 0.777 3.159 -2.827 1.00 0.00 S ATOM 0 H CYS A 15 -1.731 -0.353 -3.284 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.036 0.843 -1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.782 0.864 -3.533 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.682 1.684 -4.037 1.00 0.00 H new ATOM 201 N SER A 16 -1.787 2.366 -0.288 1.00 0.00 N ATOM 202 CA SER A 16 -2.836 3.186 0.323 1.00 0.00 C ATOM 203 C SER A 16 -2.941 4.609 -0.223 1.00 0.00 C ATOM 204 O SER A 16 -2.004 5.180 -0.781 1.00 0.00 O ATOM 205 CB SER A 16 -2.634 3.284 1.841 1.00 0.00 C ATOM 206 OG SER A 16 -1.426 3.944 2.146 1.00 0.00 O ATOM 0 H SER A 16 -0.997 2.183 0.331 1.00 0.00 H new ATOM 0 HA SER A 16 -3.761 2.669 0.068 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.470 3.821 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.627 2.285 2.276 1.00 0.00 H new ATOM 0 HG SER A 16 -0.745 3.283 2.391 1.00 0.00 H new ATOM 212 N GLN A 17 -4.064 5.232 0.146 1.00 0.00 N ATOM 213 CA GLN A 17 -4.356 6.667 0.116 1.00 0.00 C ATOM 214 C GLN A 17 -3.308 7.568 0.804 1.00 0.00 C ATOM 215 O GLN A 17 -3.383 8.787 0.670 1.00 0.00 O ATOM 216 CB GLN A 17 -5.748 6.853 0.749 1.00 0.00 C ATOM 217 CG GLN A 17 -5.790 6.517 2.254 1.00 0.00 C ATOM 218 CD GLN A 17 -7.210 6.225 2.722 1.00 0.00 C ATOM 219 OE1 GLN A 17 -8.074 7.091 2.740 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.522 4.998 3.085 1.00 0.00 N ATOM 0 H GLN A 17 -4.858 4.701 0.503 1.00 0.00 H new ATOM 0 HA GLN A 17 -4.326 6.993 -0.924 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -6.068 7.885 0.606 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.464 6.221 0.224 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.156 5.653 2.453 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.382 7.351 2.825 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.811 4.267 3.074 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.475 4.779 3.377 1.00 0.00 H new HETATM 229 C1 NAL A 18 -3.005 5.874 4.711 1.00 0.00 C HETATM 230 C2 NAL A 18 -2.467 7.127 4.371 1.00 0.00 C HETATM 231 C3 NAL A 18 -3.174 8.303 4.690 1.00 0.00 C HETATM 232 C4 NAL A 18 -4.411 8.234 5.360 1.00 0.00 C HETATM 233 C4A NAL A 18 -4.942 6.980 5.717 1.00 0.00 C HETATM 234 C5 NAL A 18 -6.171 6.900 6.398 1.00 0.00 C HETATM 235 C6 NAL A 18 -6.672 5.648 6.790 1.00 0.00 C HETATM 236 C7 NAL A 18 -5.961 4.475 6.476 1.00 0.00 C HETATM 237 C8 NAL A 18 -4.758 4.545 5.752 1.00 0.00 C HETATM 238 C8A NAL A 18 -4.234 5.799 5.390 1.00 0.00 C HETATM 239 C9 NAL A 18 -1.141 7.210 3.639 1.00 0.00 C HETATM 240 CA NAL A 18 -1.238 7.698 2.186 1.00 0.00 C HETATM 241 C NAL A 18 0.116 7.517 1.476 1.00 0.00 C HETATM 242 N NAL A 18 -2.331 6.990 1.518 1.00 0.00 N HETATM 243 O NAL A 18 1.123 8.024 1.964 1.00 0.00 O HETATM 0 HA NAL A 18 -1.465 8.764 2.153 1.00 0.00 H new HETATM 0 H92 NAL A 18 -0.479 7.879 4.189 1.00 0.00 H new HETATM 0 H91 NAL A 18 -0.675 6.224 3.646 1.00 0.00 H new HETATM 0 H8 NAL A 18 -4.234 3.631 5.472 1.00 0.00 H new HETATM 0 H7 NAL A 18 -6.345 3.506 6.796 1.00 0.00 H new HETATM 0 H6 NAL A 18 -7.612 5.585 7.338 1.00 0.00 H new HETATM 0 H5 NAL A 18 -6.732 7.807 6.621 1.00 0.00 H new HETATM 0 H4 NAL A 18 -4.955 9.147 5.601 1.00 0.00 H new HETATM 0 H3 NAL A 18 -2.761 9.274 4.416 1.00 0.00 H new HETATM 0 H1 NAL A 18 -2.470 4.961 4.449 1.00 0.00 H new ATOM 255 N GLY A 19 0.173 6.767 0.362 1.00 0.00 N ATOM 256 CA GLY A 19 1.438 6.418 -0.290 1.00 0.00 C ATOM 257 C GLY A 19 2.261 5.392 0.497 1.00 0.00 C ATOM 258 O GLY A 19 3.480 5.344 0.346 1.00 0.00 O ATOM 0 H GLY A 19 -0.652 6.390 -0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.230 6.022 -1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.031 7.323 -0.426 1.00 0.00 H new ATOM 262 N TYR A 20 1.598 4.590 1.343 1.00 0.00 N ATOM 263 CA TYR A 20 2.138 3.520 2.194 1.00 0.00 C ATOM 264 C TYR A 20 1.482 2.173 1.843 1.00 0.00 C ATOM 265 O TYR A 20 0.253 2.107 1.753 1.00 0.00 O ATOM 266 CB TYR A 20 1.839 3.841 3.674 1.00 0.00 C ATOM 267 CG TYR A 20 2.817 4.716 4.445 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.732 5.570 3.798 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.797 4.670 5.854 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.638 6.344 4.542 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.718 5.426 6.605 1.00 0.00 C ATOM 272 CZ TYR A 20 4.651 6.254 5.947 1.00 0.00 C ATOM 273 OH TYR A 20 5.566 6.950 6.672 1.00 0.00 O ATOM 0 H TYR A 20 0.589 4.681 1.459 1.00 0.00 H new ATOM 0 HA TYR A 20 3.213 3.454 2.029 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.861 4.321 3.717 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.752 2.894 4.207 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.737 5.630 2.720 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.071 4.051 6.361 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.324 7.008 4.037 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.710 5.372 7.684 1.00 0.00 H new ATOM 0 HH TYR A 20 5.431 6.773 7.626 1.00 0.00 H new ATOM 283 N CYS A 21 2.259 1.091 1.698 1.00 0.00 N ATOM 284 CA CYS A 21 1.698 -0.249 1.452 1.00 0.00 C ATOM 285 C CYS A 21 0.864 -0.817 2.618 1.00 0.00 C ATOM 286 O CYS A 21 1.119 -0.502 3.782 1.00 0.00 O ATOM 287 CB CYS A 21 2.822 -1.241 1.136 1.00 0.00 C ATOM 288 SG CYS A 21 3.746 -0.851 -0.356 1.00 0.00 S ATOM 0 H CYS A 21 3.278 1.115 1.746 1.00 0.00 H new ATOM 0 HA CYS A 21 1.022 -0.124 0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.511 -1.273 1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.394 -2.239 1.035 1.00 0.00 H new ATOM 293 N GLY A 22 -0.051 -1.742 2.298 1.00 0.00 N ATOM 294 CA GLY A 22 -0.815 -2.567 3.242 1.00 0.00 C ATOM 295 C GLY A 22 -1.876 -3.411 2.522 1.00 0.00 C ATOM 296 O GLY A 22 -1.773 -3.628 1.317 1.00 0.00 O ATOM 0 H GLY A 22 -0.290 -1.945 1.327 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.135 -3.223 3.786 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.298 -1.925 3.979 1.00 0.00 H new ATOM 300 N LYS A 23 -2.901 -3.895 3.237 1.00 0.00 N ATOM 301 CA LYS A 23 -4.066 -4.578 2.645 1.00 0.00 C ATOM 302 C LYS A 23 -5.365 -4.188 3.367 1.00 0.00 C ATOM 303 O LYS A 23 -5.342 -3.455 4.354 1.00 0.00 O ATOM 304 CB LYS A 23 -3.827 -6.108 2.605 1.00 0.00 C ATOM 305 CG LYS A 23 -3.827 -6.707 1.184 1.00 0.00 C ATOM 306 CD LYS A 23 -5.198 -6.659 0.485 1.00 0.00 C ATOM 307 CE LYS A 23 -5.286 -7.544 -0.769 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.319 -7.162 -1.824 1.00 0.00 N ATOM 0 H LYS A 23 -2.948 -3.824 4.253 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.187 -4.248 1.613 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.871 -6.328 3.081 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.599 -6.601 3.196 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.101 -6.170 0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.494 -7.743 1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.967 -6.970 1.192 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.418 -5.628 0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.113 -8.582 -0.486 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.296 -7.489 -1.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.549 -7.665 -2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.371 -6.136 -1.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.357 -7.416 -1.521 1.00 0.00 H new ATOM 322 N GLY A 24 -6.504 -4.651 2.839 1.00 0.00 N ATOM 323 CA GLY A 24 -7.840 -4.168 3.189 1.00 0.00 C ATOM 324 C GLY A 24 -8.196 -2.864 2.449 1.00 0.00 C ATOM 325 O GLY A 24 -7.321 -2.245 1.837 1.00 0.00 O ATOM 0 H GLY A 24 -6.520 -5.392 2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.577 -4.934 2.948 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.894 -4.001 4.265 1.00 0.00 H new ATOM 329 N PRO A 25 -9.462 -2.407 2.508 1.00 0.00 N ATOM 330 CA PRO A 25 -9.936 -1.267 1.719 1.00 0.00 C ATOM 331 C PRO A 25 -9.169 0.020 2.036 1.00 0.00 C ATOM 332 O PRO A 25 -8.798 0.749 1.119 1.00 0.00 O ATOM 333 CB PRO A 25 -11.438 -1.153 2.004 1.00 0.00 C ATOM 334 CG PRO A 25 -11.614 -1.864 3.347 1.00 0.00 C ATOM 335 CD PRO A 25 -10.544 -2.956 3.311 1.00 0.00 C ATOM 0 HA PRO A 25 -9.758 -1.423 0.655 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.756 -0.112 2.059 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.030 -1.627 1.221 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.465 -1.183 4.185 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.614 -2.284 3.451 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.201 -3.204 4.316 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.934 -3.874 2.871 1.00 0.00 H new ATOM 343 N LYS A 26 -8.809 0.219 3.309 1.00 0.00 N ATOM 344 CA LYS A 26 -7.996 1.329 3.819 1.00 0.00 C ATOM 345 C LYS A 26 -6.633 1.476 3.132 1.00 0.00 C ATOM 346 O LYS A 26 -6.099 2.588 3.090 1.00 0.00 O ATOM 347 CB LYS A 26 -7.837 1.142 5.335 1.00 0.00 C ATOM 348 CG LYS A 26 -9.133 1.488 6.086 1.00 0.00 C ATOM 349 CD LYS A 26 -9.288 3.003 6.305 1.00 0.00 C ATOM 350 CE LYS A 26 -10.755 3.395 6.502 1.00 0.00 C ATOM 351 NZ LYS A 26 -11.449 3.543 5.203 1.00 0.00 N ATOM 0 H LYS A 26 -9.091 -0.423 4.050 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.517 2.259 3.591 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.557 0.110 5.548 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.026 1.774 5.697 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.988 1.114 5.523 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.139 0.980 7.050 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.709 3.307 7.177 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.879 3.539 5.449 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.259 2.638 7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.813 4.332 7.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.453 3.759 5.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.013 4.317 4.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.370 2.657 4.664 1.00 0.00 H new ATOM 365 N TYR A 27 -6.112 0.389 2.553 1.00 0.00 N ATOM 366 CA TYR A 27 -4.849 0.357 1.818 1.00 0.00 C ATOM 367 C TYR A 27 -5.015 0.019 0.331 1.00 0.00 C ATOM 368 O TYR A 27 -4.020 0.011 -0.385 1.00 0.00 O ATOM 369 CB TYR A 27 -3.867 -0.602 2.504 1.00 0.00 C ATOM 370 CG TYR A 27 -3.443 -0.167 3.898 1.00 0.00 C ATOM 371 CD1 TYR A 27 -4.269 -0.427 5.010 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.220 0.509 4.084 1.00 0.00 C ATOM 373 CE1 TYR A 27 -3.894 0.011 6.294 1.00 0.00 C ATOM 374 CE2 TYR A 27 -1.839 0.950 5.364 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.677 0.708 6.471 1.00 0.00 C ATOM 376 OH TYR A 27 -2.299 1.140 7.704 1.00 0.00 O ATOM 0 H TYR A 27 -6.574 -0.520 2.586 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.441 1.368 1.842 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.325 -1.589 2.567 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.978 -0.702 1.881 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.195 -0.966 4.876 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.572 0.689 3.239 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.534 -0.185 7.141 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.904 1.474 5.499 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.435 1.598 7.639 1.00 0.00 H new ATOM 386 N CYS A 28 -6.243 -0.233 -0.143 1.00 0.00 N ATOM 387 CA CYS A 28 -6.524 -0.641 -1.520 1.00 0.00 C ATOM 388 C CYS A 28 -7.581 0.227 -2.236 1.00 0.00 C ATOM 389 O CYS A 28 -7.807 0.034 -3.429 1.00 0.00 O ATOM 390 CB CYS A 28 -6.876 -2.140 -1.534 1.00 0.00 C ATOM 391 SG CYS A 28 -6.237 -3.024 -2.985 1.00 0.00 S ATOM 0 H CYS A 28 -7.081 -0.157 0.433 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.620 -0.475 -2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.480 -2.606 -0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.960 -2.250 -1.500 1.00 0.00 H new ATOM 396 N GLY A 29 -8.208 1.193 -1.547 1.00 0.00 N ATOM 397 CA GLY A 29 -9.138 2.145 -2.156 1.00 0.00 C ATOM 398 C GLY A 29 -9.598 3.296 -1.252 1.00 0.00 C ATOM 399 O GLY A 29 -9.572 4.443 -1.695 1.00 0.00 O ATOM 0 H GLY A 29 -8.080 1.333 -0.545 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.666 2.570 -3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.019 1.599 -2.494 1.00 0.00 H new ATOM 403 N ARG A 30 -10.056 3.016 -0.020 1.00 0.00 N ATOM 404 CA ARG A 30 -10.730 3.993 0.848 1.00 0.00 C ATOM 405 C ARG A 30 -10.572 3.678 2.335 1.00 0.00 C ATOM 406 O ARG A 30 -10.194 4.606 3.091 1.00 0.00 O ATOM 407 CB ARG A 30 -12.218 4.054 0.446 1.00 0.00 C ATOM 408 CG ARG A 30 -12.875 5.436 0.577 1.00 0.00 C ATOM 409 CD ARG A 30 -12.946 6.009 2.000 1.00 0.00 C ATOM 410 NE ARG A 30 -11.715 6.735 2.370 1.00 0.00 N ATOM 411 CZ ARG A 30 -11.508 8.046 2.363 1.00 0.00 C ATOM 412 NH1 ARG A 30 -12.460 8.902 2.078 1.00 0.00 N ATOM 413 NH2 ARG A 30 -10.331 8.538 2.645 1.00 0.00 N ATOM 414 OXT ARG A 30 -10.928 2.565 2.786 1.00 0.00 O ATOM 0 H ARG A 30 -9.967 2.093 0.405 1.00 0.00 H new ATOM 0 HA ARG A 30 -10.259 4.965 0.705 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.312 3.721 -0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.773 3.346 1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.327 6.139 -0.051 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.888 5.375 0.179 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.800 6.682 2.077 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.115 5.198 2.709 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.928 6.159 2.667 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.396 8.567 1.852 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.264 9.903 2.082 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.558 7.913 2.874 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.185 9.547 2.636 1.00 0.00 H new TER 428 ARG A 30