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+ -172:sc= 1.93 (180deg=1.7) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -100:sc= 1.22 USER MOD Single : A 17 GLN : amide:sc= 1.78 K(o=1.8,f=-8.1!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 156:sc= 2.42 (180deg=1.4) USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= 0.788 (180deg=-1.26!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.765 -0.112 4.392 1.00 0.00 N ATOM 2 CA VAL A 1 4.810 -0.603 5.320 1.00 0.00 C ATOM 3 C VAL A 1 5.636 0.611 5.744 1.00 0.00 C ATOM 4 O VAL A 1 5.020 1.642 5.988 1.00 0.00 O ATOM 5 CB VAL A 1 5.612 -1.786 4.731 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.697 -3.012 4.615 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.249 -1.517 3.357 1.00 0.00 C ATOM 0 H1 VAL A 1 3.096 -0.881 4.184 1.00 0.00 H new ATOM 0 H2 VAL A 1 3.255 0.681 4.831 1.00 0.00 H new ATOM 0 H3 VAL A 1 4.209 0.209 3.508 1.00 0.00 H new ATOM 0 HA VAL A 1 4.376 -1.046 6.216 1.00 0.00 H new ATOM 0 HB VAL A 1 6.437 -1.952 5.423 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.260 -3.848 4.200 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.323 -3.281 5.603 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.858 -2.779 3.960 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.790 -2.404 3.027 1.00 0.00 H new ATOM 0 HG22 VAL A 1 5.469 -1.278 2.635 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.941 -0.678 3.435 1.00 0.00 H new ATOM 19 N GLY A 2 6.972 0.568 5.780 1.00 0.00 N ATOM 20 CA GLY A 2 7.766 1.789 5.636 1.00 0.00 C ATOM 21 C GLY A 2 7.671 2.265 4.186 1.00 0.00 C ATOM 22 O GLY A 2 8.417 1.754 3.358 1.00 0.00 O ATOM 0 H GLY A 2 7.517 -0.285 5.906 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.399 2.561 6.312 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.805 1.598 5.904 1.00 0.00 H new ATOM 26 N GLU A 3 6.718 3.162 3.883 1.00 0.00 N ATOM 27 CA GLU A 3 6.287 3.523 2.515 1.00 0.00 C ATOM 28 C GLU A 3 5.551 2.347 1.829 1.00 0.00 C ATOM 29 O GLU A 3 5.129 1.364 2.459 1.00 0.00 O ATOM 30 CB GLU A 3 7.485 4.123 1.719 1.00 0.00 C ATOM 31 CG GLU A 3 7.143 4.975 0.478 1.00 0.00 C ATOM 32 CD GLU A 3 7.702 4.406 -0.839 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.926 4.550 -1.070 1.00 0.00 O ATOM 34 OE2 GLU A 3 6.904 3.877 -1.648 1.00 0.00 O ATOM 0 H GLU A 3 6.208 3.674 4.603 1.00 0.00 H new ATOM 0 HA GLU A 3 5.539 4.315 2.552 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.072 4.738 2.401 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.126 3.301 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.060 5.061 0.395 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.533 5.983 0.622 1.00 0.00 H new ATOM 41 N CYS A 4 5.297 2.478 0.532 1.00 0.00 N ATOM 42 CA CYS A 4 5.277 1.344 -0.381 1.00 0.00 C ATOM 43 C CYS A 4 6.713 0.861 -0.674 1.00 0.00 C ATOM 44 O CYS A 4 7.703 1.405 -0.185 1.00 0.00 O ATOM 45 CB CYS A 4 4.503 1.727 -1.656 1.00 0.00 C ATOM 46 SG CYS A 4 2.849 2.411 -1.397 1.00 0.00 S ATOM 0 H CYS A 4 5.099 3.373 0.085 1.00 0.00 H new ATOM 0 HA CYS A 4 4.757 0.503 0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.094 2.455 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.415 0.841 -2.285 1.00 0.00 H new ATOM 51 N VAL A 5 6.856 -0.178 -1.493 1.00 0.00 N ATOM 52 CA VAL A 5 8.144 -0.528 -2.107 1.00 0.00 C ATOM 53 C VAL A 5 8.385 0.445 -3.265 1.00 0.00 C ATOM 54 O VAL A 5 8.090 0.130 -4.418 1.00 0.00 O ATOM 55 CB VAL A 5 8.175 -1.995 -2.579 1.00 0.00 C ATOM 56 CG1 VAL A 5 9.580 -2.391 -3.055 1.00 0.00 C ATOM 57 CG2 VAL A 5 7.772 -2.966 -1.458 1.00 0.00 C ATOM 0 H VAL A 5 6.090 -0.801 -1.752 1.00 0.00 H new ATOM 0 HA VAL A 5 8.943 -0.439 -1.371 1.00 0.00 H new ATOM 0 HB VAL A 5 7.460 -2.065 -3.399 1.00 0.00 H new ATOM 0 HG11 VAL A 5 9.574 -3.431 -3.382 1.00 0.00 H new ATOM 0 HG12 VAL A 5 9.877 -1.751 -3.886 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.289 -2.273 -2.235 1.00 0.00 H new ATOM 0 HG21 VAL A 5 7.807 -3.989 -1.833 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.463 -2.862 -0.621 1.00 0.00 H new ATOM 0 HG23 VAL A 5 6.760 -2.736 -1.124 1.00 0.00 H new ATOM 67 N ARG A 6 8.846 1.665 -2.949 1.00 0.00 N ATOM 68 CA ARG A 6 9.051 2.772 -3.904 1.00 0.00 C ATOM 69 C ARG A 6 7.861 2.942 -4.864 1.00 0.00 C ATOM 70 O ARG A 6 8.016 3.040 -6.082 1.00 0.00 O ATOM 71 CB ARG A 6 10.409 2.620 -4.622 1.00 0.00 C ATOM 72 CG ARG A 6 11.621 2.479 -3.680 1.00 0.00 C ATOM 73 CD ARG A 6 11.801 3.641 -2.690 1.00 0.00 C ATOM 74 NE ARG A 6 12.061 4.920 -3.379 1.00 0.00 N ATOM 75 CZ ARG A 6 11.410 6.073 -3.255 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.363 6.249 -2.484 1.00 0.00 N ATOM 77 NH2 ARG A 6 11.823 7.117 -3.937 1.00 0.00 N ATOM 0 H ARG A 6 9.095 1.919 -1.993 1.00 0.00 H new ATOM 0 HA ARG A 6 9.092 3.706 -3.344 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.366 1.745 -5.271 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.564 3.486 -5.265 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.521 1.551 -3.117 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.525 2.389 -4.283 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.906 3.736 -2.076 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.628 3.418 -2.016 1.00 0.00 H new ATOM 0 HE ARG A 6 12.841 4.920 -4.036 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.000 5.472 -1.931 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.912 7.163 -2.437 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.633 7.037 -4.552 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.334 8.008 -3.852 1.00 0.00 H new ATOM 91 N GLY A 7 6.655 2.937 -4.293 1.00 0.00 N ATOM 92 CA GLY A 7 5.389 3.097 -5.014 1.00 0.00 C ATOM 93 C GLY A 7 4.795 1.807 -5.600 1.00 0.00 C ATOM 94 O GLY A 7 3.878 1.887 -6.417 1.00 0.00 O ATOM 0 H GLY A 7 6.528 2.818 -3.288 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.658 3.538 -4.336 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.541 3.808 -5.826 1.00 0.00 H new ATOM 98 N ARG A 8 5.320 0.620 -5.260 1.00 0.00 N ATOM 99 CA ARG A 8 4.818 -0.704 -5.648 1.00 0.00 C ATOM 100 C ARG A 8 4.685 -1.598 -4.406 1.00 0.00 C ATOM 101 O ARG A 8 5.108 -1.195 -3.328 1.00 0.00 O ATOM 102 CB ARG A 8 5.776 -1.303 -6.692 1.00 0.00 C ATOM 103 CG ARG A 8 5.641 -0.674 -8.090 1.00 0.00 C ATOM 104 CD ARG A 8 6.508 0.578 -8.306 1.00 0.00 C ATOM 105 NE ARG A 8 6.242 1.206 -9.611 1.00 0.00 N ATOM 106 CZ ARG A 8 5.231 2.008 -9.938 1.00 0.00 C ATOM 107 NH1 ARG A 8 4.274 2.349 -9.104 1.00 0.00 N ATOM 108 NH2 ARG A 8 5.162 2.494 -11.155 1.00 0.00 N ATOM 0 H ARG A 8 6.153 0.556 -4.674 1.00 0.00 H new ATOM 0 HA ARG A 8 3.826 -0.625 -6.093 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.802 -1.178 -6.345 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.593 -2.375 -6.767 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.907 -1.420 -8.839 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.596 -0.412 -8.259 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.314 1.297 -7.510 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.562 0.307 -8.241 1.00 0.00 H new ATOM 0 HE ARG A 8 6.912 1.002 -10.353 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.281 1.995 -8.148 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.525 2.968 -9.413 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.879 2.256 -11.840 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.391 3.109 -11.415 1.00 0.00 H new ATOM 122 N CYS A 9 4.102 -2.795 -4.529 1.00 0.00 N ATOM 123 CA CYS A 9 3.953 -3.736 -3.409 1.00 0.00 C ATOM 124 C CYS A 9 4.160 -5.204 -3.828 1.00 0.00 C ATOM 125 O CYS A 9 3.900 -5.542 -4.983 1.00 0.00 O ATOM 126 CB CYS A 9 2.550 -3.599 -2.798 1.00 0.00 C ATOM 127 SG CYS A 9 2.117 -1.987 -2.100 1.00 0.00 S ATOM 0 H CYS A 9 3.719 -3.141 -5.409 1.00 0.00 H new ATOM 0 HA CYS A 9 4.726 -3.481 -2.684 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.819 -3.843 -3.569 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.447 -4.348 -2.013 1.00 0.00 H new ATOM 132 N PRO A 10 4.561 -6.089 -2.891 1.00 0.00 N ATOM 133 CA PRO A 10 4.577 -7.538 -3.091 1.00 0.00 C ATOM 134 C PRO A 10 3.182 -8.159 -2.884 1.00 0.00 C ATOM 135 O PRO A 10 2.253 -7.493 -2.427 1.00 0.00 O ATOM 136 CB PRO A 10 5.561 -8.047 -2.032 1.00 0.00 C ATOM 137 CG PRO A 10 5.292 -7.111 -0.854 1.00 0.00 C ATOM 138 CD PRO A 10 5.022 -5.773 -1.542 1.00 0.00 C ATOM 0 HA PRO A 10 4.866 -7.808 -4.107 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.375 -9.089 -1.773 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.594 -7.983 -2.374 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.439 -7.441 -0.261 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.146 -7.054 -0.179 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.270 -5.202 -0.998 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.925 -5.163 -1.573 1.00 0.00 H new ATOM 146 N SER A 11 3.070 -9.464 -3.176 1.00 0.00 N ATOM 147 CA SER A 11 2.014 -10.419 -2.785 1.00 0.00 C ATOM 148 C SER A 11 0.578 -9.883 -2.716 1.00 0.00 C ATOM 149 O SER A 11 -0.188 -10.185 -1.796 1.00 0.00 O ATOM 150 CB SER A 11 2.426 -11.124 -1.485 1.00 0.00 C ATOM 151 OG SER A 11 3.705 -11.711 -1.647 1.00 0.00 O ATOM 0 H SER A 11 3.781 -9.923 -3.745 1.00 0.00 H new ATOM 0 HA SER A 11 1.951 -11.127 -3.612 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.444 -10.409 -0.662 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.694 -11.889 -1.227 1.00 0.00 H new ATOM 0 HG SER A 11 3.967 -12.159 -0.816 1.00 0.00 H new ATOM 157 N GLY A 12 0.206 -9.086 -3.720 1.00 0.00 N ATOM 158 CA GLY A 12 -1.094 -8.424 -3.824 1.00 0.00 C ATOM 159 C GLY A 12 -1.439 -7.522 -2.632 1.00 0.00 C ATOM 160 O GLY A 12 -2.604 -7.462 -2.236 1.00 0.00 O ATOM 0 H GLY A 12 0.821 -8.878 -4.507 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.112 -7.826 -4.735 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.869 -9.184 -3.926 1.00 0.00 H new ATOM 164 N MET A 13 -0.460 -6.898 -1.968 1.00 0.00 N ATOM 165 CA MET A 13 -0.723 -5.720 -1.137 1.00 0.00 C ATOM 166 C MET A 13 -0.986 -4.503 -2.038 1.00 0.00 C ATOM 167 O MET A 13 -0.689 -4.498 -3.232 1.00 0.00 O ATOM 168 CB MET A 13 0.438 -5.434 -0.164 1.00 0.00 C ATOM 169 CG MET A 13 0.486 -6.331 1.078 1.00 0.00 C ATOM 170 SD MET A 13 0.896 -8.076 0.801 1.00 0.00 S ATOM 171 CE MET A 13 1.092 -8.621 2.519 1.00 0.00 C ATOM 0 H MET A 13 0.518 -7.188 -1.990 1.00 0.00 H new ATOM 0 HA MET A 13 -1.606 -5.921 -0.531 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.378 -5.540 -0.705 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.372 -4.395 0.160 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.217 -5.915 1.771 1.00 0.00 H new ATOM 0 HG3 MET A 13 -0.485 -6.283 1.571 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.348 -9.680 2.538 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.887 -8.047 2.994 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.159 -8.464 3.059 1.00 0.00 H new ATOM 181 N CYS A 14 -1.536 -3.457 -1.433 1.00 0.00 N ATOM 182 CA CYS A 14 -2.104 -2.294 -2.104 1.00 0.00 C ATOM 183 C CYS A 14 -1.329 -1.040 -1.695 1.00 0.00 C ATOM 184 O CYS A 14 -1.321 -0.681 -0.514 1.00 0.00 O ATOM 185 CB CYS A 14 -3.599 -2.182 -1.764 1.00 0.00 C ATOM 186 SG CYS A 14 -4.541 -3.731 -1.885 1.00 0.00 S ATOM 0 H CYS A 14 -1.601 -3.394 -0.417 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.017 -2.402 -3.185 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.696 -1.795 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.052 -1.447 -2.430 1.00 0.00 H new ATOM 191 N CYS A 15 -0.649 -0.396 -2.655 1.00 0.00 N ATOM 192 CA CYS A 15 0.059 0.865 -2.429 1.00 0.00 C ATOM 193 C CYS A 15 -0.959 2.003 -2.313 1.00 0.00 C ATOM 194 O CYS A 15 -1.366 2.594 -3.317 1.00 0.00 O ATOM 195 CB CYS A 15 1.096 1.128 -3.534 1.00 0.00 C ATOM 196 SG CYS A 15 2.064 2.638 -3.264 1.00 0.00 S ATOM 0 H CYS A 15 -0.577 -0.740 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 15 0.615 0.803 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.774 0.277 -3.597 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.584 1.200 -4.494 1.00 0.00 H new ATOM 201 N SER A 16 -1.421 2.246 -1.087 1.00 0.00 N ATOM 202 CA SER A 16 -2.506 3.171 -0.748 1.00 0.00 C ATOM 203 C SER A 16 -2.252 4.624 -1.172 1.00 0.00 C ATOM 204 O SER A 16 -1.121 5.034 -1.435 1.00 0.00 O ATOM 205 CB SER A 16 -2.755 3.102 0.759 1.00 0.00 C ATOM 206 OG SER A 16 -1.617 3.536 1.478 1.00 0.00 O ATOM 0 H SER A 16 -1.033 1.784 -0.265 1.00 0.00 H new ATOM 0 HA SER A 16 -3.383 2.852 -1.312 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.613 3.722 1.019 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.003 2.080 1.044 1.00 0.00 H new ATOM 0 HG SER A 16 -1.114 2.757 1.796 1.00 0.00 H new ATOM 212 N GLN A 17 -3.319 5.434 -1.175 1.00 0.00 N ATOM 213 CA GLN A 17 -3.296 6.870 -1.481 1.00 0.00 C ATOM 214 C GLN A 17 -2.376 7.676 -0.552 1.00 0.00 C ATOM 215 O GLN A 17 -1.923 8.755 -0.922 1.00 0.00 O ATOM 216 CB GLN A 17 -4.730 7.444 -1.464 1.00 0.00 C ATOM 217 CG GLN A 17 -5.460 7.397 -0.106 1.00 0.00 C ATOM 218 CD GLN A 17 -6.242 6.107 0.089 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.678 5.023 0.144 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.553 6.185 0.181 1.00 0.00 N ATOM 0 H GLN A 17 -4.256 5.095 -0.956 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.877 6.969 -2.482 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.689 8.481 -1.797 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.327 6.898 -2.194 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.732 7.502 0.698 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.140 8.245 -0.033 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.014 7.093 0.134 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.107 5.337 0.299 1.00 0.00 H new HETATM 229 C1 NAL A 18 -3.735 5.999 3.150 1.00 0.00 C HETATM 230 C2 NAL A 18 -2.959 7.154 3.352 1.00 0.00 C HETATM 231 C3 NAL A 18 -3.578 8.332 3.811 1.00 0.00 C HETATM 232 C4 NAL A 18 -4.964 8.364 4.067 1.00 0.00 C HETATM 233 C4A NAL A 18 -5.744 7.213 3.843 1.00 0.00 C HETATM 234 C5 NAL A 18 -7.137 7.231 4.058 1.00 0.00 C HETATM 235 C6 NAL A 18 -7.910 6.086 3.794 1.00 0.00 C HETATM 236 C7 NAL A 18 -7.295 4.920 3.313 1.00 0.00 C HETATM 237 C8 NAL A 18 -5.903 4.896 3.113 1.00 0.00 C HETATM 238 C8A NAL A 18 -5.123 6.033 3.378 1.00 0.00 C HETATM 239 C9 NAL A 18 -1.480 7.139 2.999 1.00 0.00 C HETATM 240 CA NAL A 18 -1.154 7.719 1.610 1.00 0.00 C HETATM 241 C NAL A 18 0.323 7.469 1.257 1.00 0.00 C HETATM 242 N NAL A 18 -2.074 7.140 0.635 1.00 0.00 N HETATM 243 O NAL A 18 1.196 8.041 1.908 1.00 0.00 O HETATM 0 HA NAL A 18 -1.290 8.800 1.604 1.00 0.00 H new HETATM 0 H92 NAL A 18 -0.933 7.704 3.753 1.00 0.00 H new HETATM 0 H91 NAL A 18 -1.118 6.112 3.045 1.00 0.00 H new HETATM 0 H8 NAL A 18 -5.425 3.986 2.749 1.00 0.00 H new HETATM 0 H7 NAL A 18 -7.894 4.036 3.095 1.00 0.00 H new HETATM 0 H6 NAL A 18 -8.987 6.104 3.963 1.00 0.00 H new HETATM 0 H5 NAL A 18 -7.617 8.136 4.430 1.00 0.00 H new HETATM 0 H4 NAL A 18 -5.431 9.277 4.437 1.00 0.00 H new HETATM 0 H3 NAL A 18 -2.979 9.229 3.970 1.00 0.00 H new HETATM 0 H1 NAL A 18 -3.261 5.076 2.816 1.00 0.00 H new HETATM 0 H NAL A 18 -2.780 6.469 0.936 1.00 0.00 H new ATOM 255 N GLY A 19 0.618 6.603 0.273 1.00 0.00 N ATOM 256 CA GLY A 19 1.978 6.173 -0.061 1.00 0.00 C ATOM 257 C GLY A 19 2.472 4.996 0.786 1.00 0.00 C ATOM 258 O GLY A 19 3.665 4.904 1.054 1.00 0.00 O ATOM 0 H GLY A 19 -0.096 6.178 -0.319 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.014 5.893 -1.114 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.659 7.014 0.068 1.00 0.00 H new ATOM 262 N TYR A 20 1.572 4.113 1.239 1.00 0.00 N ATOM 263 CA TYR A 20 1.875 2.983 2.130 1.00 0.00 C ATOM 264 C TYR A 20 1.279 1.675 1.592 1.00 0.00 C ATOM 265 O TYR A 20 0.068 1.618 1.358 1.00 0.00 O ATOM 266 CB TYR A 20 1.335 3.276 3.545 1.00 0.00 C ATOM 267 CG TYR A 20 2.152 4.271 4.355 1.00 0.00 C ATOM 268 CD1 TYR A 20 2.138 5.640 4.029 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.924 3.835 5.445 1.00 0.00 C ATOM 270 CE1 TYR A 20 2.936 6.559 4.733 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.728 4.743 6.159 1.00 0.00 C ATOM 272 CZ TYR A 20 3.746 6.107 5.798 1.00 0.00 C ATOM 273 OH TYR A 20 4.535 6.977 6.483 1.00 0.00 O ATOM 0 H TYR A 20 0.585 4.166 0.989 1.00 0.00 H new ATOM 0 HA TYR A 20 2.957 2.861 2.175 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.316 3.653 3.457 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.282 2.338 4.098 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.505 5.990 3.227 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.900 2.796 5.737 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.930 7.604 4.461 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.332 4.395 6.984 1.00 0.00 H new ATOM 0 HH TYR A 20 5.023 6.495 7.183 1.00 0.00 H new ATOM 283 N CYS A 21 2.097 0.618 1.439 1.00 0.00 N ATOM 284 CA CYS A 21 1.595 -0.744 1.196 1.00 0.00 C ATOM 285 C CYS A 21 0.846 -1.292 2.417 1.00 0.00 C ATOM 286 O CYS A 21 1.375 -1.238 3.532 1.00 0.00 O ATOM 287 CB CYS A 21 2.725 -1.744 0.892 1.00 0.00 C ATOM 288 SG CYS A 21 3.540 -1.594 -0.706 1.00 0.00 S ATOM 0 H CYS A 21 3.114 0.683 1.480 1.00 0.00 H new ATOM 0 HA CYS A 21 0.933 -0.652 0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.483 -1.646 1.669 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.316 -2.751 0.971 1.00 0.00 H new ATOM 293 N GLY A 22 -0.307 -1.924 2.176 1.00 0.00 N ATOM 294 CA GLY A 22 -1.015 -2.762 3.146 1.00 0.00 C ATOM 295 C GLY A 22 -2.081 -3.641 2.480 1.00 0.00 C ATOM 296 O GLY A 22 -2.053 -3.835 1.266 1.00 0.00 O ATOM 0 H GLY A 22 -0.785 -1.865 1.277 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.298 -3.395 3.668 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.486 -2.128 3.897 1.00 0.00 H new ATOM 300 N LYS A 23 -3.012 -4.185 3.271 1.00 0.00 N ATOM 301 CA LYS A 23 -4.168 -4.973 2.812 1.00 0.00 C ATOM 302 C LYS A 23 -5.454 -4.490 3.498 1.00 0.00 C ATOM 303 O LYS A 23 -5.399 -3.742 4.474 1.00 0.00 O ATOM 304 CB LYS A 23 -3.912 -6.477 3.064 1.00 0.00 C ATOM 305 CG LYS A 23 -3.557 -7.243 1.778 1.00 0.00 C ATOM 306 CD LYS A 23 -3.188 -8.702 2.105 1.00 0.00 C ATOM 307 CE LYS A 23 -3.010 -9.606 0.875 1.00 0.00 C ATOM 308 NZ LYS A 23 -1.993 -9.087 -0.065 1.00 0.00 N ATOM 0 H LYS A 23 -2.983 -4.087 4.286 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.300 -4.830 1.739 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.101 -6.588 3.783 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.800 -6.922 3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.402 -7.221 1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.723 -6.754 1.275 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.263 -8.709 2.682 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.964 -9.126 2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.723 -10.606 1.201 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.964 -9.702 0.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.614 -9.871 -0.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.429 -8.382 -0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.220 -8.643 0.470 1.00 0.00 H new ATOM 322 N GLY A 24 -6.609 -4.926 2.987 1.00 0.00 N ATOM 323 CA GLY A 24 -7.925 -4.495 3.468 1.00 0.00 C ATOM 324 C GLY A 24 -8.277 -3.049 3.072 1.00 0.00 C ATOM 325 O GLY A 24 -7.477 -2.357 2.432 1.00 0.00 O ATOM 0 H GLY A 24 -6.657 -5.596 2.219 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.686 -5.168 3.073 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.954 -4.584 4.554 1.00 0.00 H new ATOM 329 N PRO A 25 -9.473 -2.556 3.448 1.00 0.00 N ATOM 330 CA PRO A 25 -9.992 -1.273 2.971 1.00 0.00 C ATOM 331 C PRO A 25 -9.142 -0.072 3.404 1.00 0.00 C ATOM 332 O PRO A 25 -9.039 0.896 2.655 1.00 0.00 O ATOM 333 CB PRO A 25 -11.433 -1.190 3.485 1.00 0.00 C ATOM 334 CG PRO A 25 -11.447 -2.127 4.693 1.00 0.00 C ATOM 335 CD PRO A 25 -10.452 -3.217 4.296 1.00 0.00 C ATOM 0 HA PRO A 25 -9.955 -1.228 1.883 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.699 -0.171 3.767 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.147 -1.507 2.725 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.141 -1.614 5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.441 -2.535 4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -9.979 -3.656 5.174 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.949 -4.028 3.764 1.00 0.00 H new ATOM 343 N LYS A 26 -8.449 -0.160 4.550 1.00 0.00 N ATOM 344 CA LYS A 26 -7.495 0.855 5.017 1.00 0.00 C ATOM 345 C LYS A 26 -6.285 1.062 4.097 1.00 0.00 C ATOM 346 O LYS A 26 -5.594 2.058 4.304 1.00 0.00 O ATOM 347 CB LYS A 26 -7.026 0.540 6.452 1.00 0.00 C ATOM 348 CG LYS A 26 -7.878 1.235 7.525 1.00 0.00 C ATOM 349 CD LYS A 26 -7.394 2.640 7.938 1.00 0.00 C ATOM 350 CE LYS A 26 -7.547 3.746 6.879 1.00 0.00 C ATOM 351 NZ LYS A 26 -6.310 3.987 6.096 1.00 0.00 N ATOM 0 H LYS A 26 -8.538 -0.951 5.187 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.044 1.796 5.001 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.059 -0.538 6.611 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.986 0.848 6.565 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.902 1.314 7.159 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.904 0.602 8.412 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.940 2.942 8.832 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.342 2.573 8.215 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.353 3.477 6.197 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.843 4.672 7.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.284 4.979 5.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.479 3.789 6.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.298 3.362 5.264 1.00 0.00 H new ATOM 365 N TYR A 27 -6.043 0.188 3.113 1.00 0.00 N ATOM 366 CA TYR A 27 -4.953 0.348 2.144 1.00 0.00 C ATOM 367 C TYR A 27 -5.357 0.085 0.686 1.00 0.00 C ATOM 368 O TYR A 27 -4.741 0.654 -0.213 1.00 0.00 O ATOM 369 CB TYR A 27 -3.774 -0.538 2.558 1.00 0.00 C ATOM 370 CG TYR A 27 -3.191 -0.172 3.911 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.200 0.824 4.004 1.00 0.00 C ATOM 372 CD2 TYR A 27 -3.659 -0.805 5.080 1.00 0.00 C ATOM 373 CE1 TYR A 27 -1.689 1.204 5.259 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.149 -0.434 6.337 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.168 0.575 6.429 1.00 0.00 C ATOM 376 OH TYR A 27 -1.693 0.940 7.651 1.00 0.00 O ATOM 0 H TYR A 27 -6.600 -0.654 2.966 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.664 1.399 2.167 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.101 -1.578 2.581 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.992 -0.466 1.802 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.830 1.299 3.107 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -4.411 -1.577 5.010 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.934 1.973 5.327 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.508 -0.921 7.231 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.132 0.406 8.346 1.00 0.00 H new ATOM 386 N CYS A 28 -6.390 -0.728 0.438 1.00 0.00 N ATOM 387 CA CYS A 28 -6.932 -0.984 -0.897 1.00 0.00 C ATOM 388 C CYS A 28 -8.173 -0.135 -1.233 1.00 0.00 C ATOM 389 O CYS A 28 -8.554 -0.064 -2.398 1.00 0.00 O ATOM 390 CB CYS A 28 -7.208 -2.485 -1.060 1.00 0.00 C ATOM 391 SG CYS A 28 -6.408 -3.199 -2.519 1.00 0.00 S ATOM 0 H CYS A 28 -6.880 -1.235 1.175 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.177 -0.674 -1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.863 -3.011 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.284 -2.645 -1.128 1.00 0.00 H new ATOM 396 N GLY A 29 -8.778 0.556 -0.254 1.00 0.00 N ATOM 397 CA GLY A 29 -9.766 1.610 -0.496 1.00 0.00 C ATOM 398 C GLY A 29 -9.051 2.893 -0.913 1.00 0.00 C ATOM 399 O GLY A 29 -8.926 3.817 -0.106 1.00 0.00 O ATOM 0 H GLY A 29 -8.591 0.394 0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.462 1.299 -1.276 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.354 1.785 0.405 1.00 0.00 H new ATOM 403 N ARG A 30 -8.519 2.900 -2.142 1.00 0.00 N ATOM 404 CA ARG A 30 -7.522 3.850 -2.648 1.00 0.00 C ATOM 405 C ARG A 30 -7.724 4.203 -4.122 1.00 0.00 C ATOM 406 O ARG A 30 -7.011 5.134 -4.562 1.00 0.00 O ATOM 407 CB ARG A 30 -6.117 3.274 -2.383 1.00 0.00 C ATOM 408 CG ARG A 30 -5.693 2.101 -3.290 1.00 0.00 C ATOM 409 CD ARG A 30 -5.053 2.515 -4.626 1.00 0.00 C ATOM 410 NE ARG A 30 -3.793 3.253 -4.429 1.00 0.00 N ATOM 411 CZ ARG A 30 -3.525 4.532 -4.643 1.00 0.00 C ATOM 412 NH1 ARG A 30 -4.418 5.429 -4.985 1.00 0.00 N ATOM 413 NH2 ARG A 30 -2.287 4.925 -4.477 1.00 0.00 N ATOM 414 OXT ARG A 30 -8.482 3.480 -4.800 1.00 0.00 O ATOM 0 H ARG A 30 -8.786 2.210 -2.844 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.641 4.793 -2.114 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.388 4.077 -2.494 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.070 2.942 -1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.987 1.475 -2.744 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.569 1.487 -3.498 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.862 1.626 -5.228 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.753 3.135 -5.186 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.013 2.698 -4.076 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.394 5.158 -5.103 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.137 6.398 -5.133 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.573 4.254 -4.193 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.037 5.902 -4.631 1.00 0.00 H new TER 428 ARG A 30