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 Set 1.1: A 11 SER OG : rot -0:sc= 0.911 USER MOD Set 1.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -158:sc= 1.16 (180deg=0.816) USER MOD Single : A 16 SER OG : rot -84:sc= 1.24 USER MOD Single : A 17 GLN : amide:sc= 1.19 K(o=1.2,f=-0.14) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -174:sc= 2.26 (180deg=2.24) USER MOD Single : A 26 LYS NZ :NH3+ -143:sc= -0.133 (180deg=-2.67!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.696 -0.950 2.210 1.00 0.00 N ATOM 2 CA VAL A 1 5.427 -1.217 2.934 1.00 0.00 C ATOM 3 C VAL A 1 5.035 0.021 3.717 1.00 0.00 C ATOM 4 O VAL A 1 4.139 0.739 3.286 1.00 0.00 O ATOM 5 CB VAL A 1 5.463 -2.499 3.788 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.143 -2.726 4.536 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.712 -3.719 2.892 1.00 0.00 C ATOM 0 H1 VAL A 1 6.783 -1.606 1.408 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.696 0.029 1.858 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.499 -1.085 2.856 1.00 0.00 H new ATOM 0 HA VAL A 1 4.648 -1.424 2.200 1.00 0.00 H new ATOM 0 HB VAL A 1 6.267 -2.375 4.513 1.00 0.00 H new ATOM 0 HG11 VAL A 1 4.211 -3.640 5.126 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.950 -1.881 5.197 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.329 -2.818 3.817 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.736 -4.621 3.504 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.911 -3.800 2.157 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.666 -3.604 2.378 1.00 0.00 H new ATOM 19 N GLY A 2 5.813 0.352 4.754 1.00 0.00 N ATOM 20 CA GLY A 2 6.281 1.729 4.896 1.00 0.00 C ATOM 21 C GLY A 2 6.894 2.160 3.563 1.00 0.00 C ATOM 22 O GLY A 2 7.834 1.508 3.105 1.00 0.00 O ATOM 0 H GLY A 2 6.122 -0.292 5.482 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.454 2.386 5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.019 1.800 5.695 1.00 0.00 H new ATOM 26 N GLU A 3 6.259 3.135 2.910 1.00 0.00 N ATOM 27 CA GLU A 3 6.362 3.474 1.482 1.00 0.00 C ATOM 28 C GLU A 3 5.749 2.396 0.565 1.00 0.00 C ATOM 29 O GLU A 3 6.067 1.209 0.666 1.00 0.00 O ATOM 30 CB GLU A 3 7.813 3.789 1.053 1.00 0.00 C ATOM 31 CG GLU A 3 7.838 4.682 -0.200 1.00 0.00 C ATOM 32 CD GLU A 3 9.136 4.559 -1.007 1.00 0.00 C ATOM 33 OE1 GLU A 3 9.394 3.500 -1.627 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.899 5.544 -1.100 1.00 0.00 O ATOM 0 H GLU A 3 5.612 3.755 3.397 1.00 0.00 H new ATOM 0 HA GLU A 3 5.772 4.382 1.359 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.337 4.287 1.869 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.346 2.860 0.852 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.995 4.422 -0.840 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.702 5.721 0.100 1.00 0.00 H new ATOM 41 N CYS A 4 4.923 2.814 -0.399 1.00 0.00 N ATOM 42 CA CYS A 4 4.751 2.089 -1.659 1.00 0.00 C ATOM 43 C CYS A 4 6.111 2.019 -2.370 1.00 0.00 C ATOM 44 O CYS A 4 6.559 3.011 -2.941 1.00 0.00 O ATOM 45 CB CYS A 4 3.678 2.750 -2.529 1.00 0.00 C ATOM 46 SG CYS A 4 2.086 3.013 -1.709 1.00 0.00 S ATOM 0 H CYS A 4 4.358 3.660 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 4 4.403 1.075 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.055 3.712 -2.876 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.517 2.133 -3.413 1.00 0.00 H new ATOM 51 N VAL A 5 6.778 0.864 -2.286 1.00 0.00 N ATOM 52 CA VAL A 5 8.194 0.607 -2.582 1.00 0.00 C ATOM 53 C VAL A 5 8.532 1.009 -4.019 1.00 0.00 C ATOM 54 O VAL A 5 8.245 0.261 -4.956 1.00 0.00 O ATOM 55 CB VAL A 5 8.550 -0.871 -2.305 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.056 -1.111 -2.478 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.166 -1.289 -0.875 1.00 0.00 C ATOM 0 H VAL A 5 6.303 0.013 -1.984 1.00 0.00 H new ATOM 0 HA VAL A 5 8.802 1.223 -1.919 1.00 0.00 H new ATOM 0 HB VAL A 5 7.985 -1.466 -3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.283 -2.158 -2.278 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.349 -0.865 -3.499 1.00 0.00 H new ATOM 0 HG13 VAL A 5 10.607 -0.481 -1.780 1.00 0.00 H new ATOM 0 HG21 VAL A 5 8.432 -2.334 -0.718 1.00 0.00 H new ATOM 0 HG22 VAL A 5 8.701 -0.667 -0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.092 -1.162 -0.735 1.00 0.00 H new ATOM 67 N ARG A 6 9.072 2.224 -4.211 1.00 0.00 N ATOM 68 CA ARG A 6 9.211 2.865 -5.542 1.00 0.00 C ATOM 69 C ARG A 6 7.897 2.815 -6.358 1.00 0.00 C ATOM 70 O ARG A 6 7.916 2.708 -7.586 1.00 0.00 O ATOM 71 CB ARG A 6 10.398 2.251 -6.331 1.00 0.00 C ATOM 72 CG ARG A 6 11.768 2.181 -5.628 1.00 0.00 C ATOM 73 CD ARG A 6 12.627 3.463 -5.674 1.00 0.00 C ATOM 74 NE ARG A 6 11.989 4.662 -5.095 1.00 0.00 N ATOM 75 CZ ARG A 6 11.533 4.825 -3.860 1.00 0.00 C ATOM 76 NH1 ARG A 6 11.660 3.906 -2.940 1.00 0.00 N ATOM 77 NH2 ARG A 6 10.889 5.912 -3.525 1.00 0.00 N ATOM 0 H ARG A 6 9.428 2.798 -3.447 1.00 0.00 H new ATOM 0 HA ARG A 6 9.429 3.919 -5.372 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.119 1.238 -6.622 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.522 2.824 -7.250 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.603 1.917 -4.583 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.341 1.369 -6.076 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.561 3.276 -5.145 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.885 3.672 -6.712 1.00 0.00 H new ATOM 0 HE ARG A 6 11.886 5.461 -5.720 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.124 3.025 -3.160 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.296 4.070 -2.002 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.733 6.646 -4.216 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.543 6.027 -2.572 1.00 0.00 H new ATOM 91 N GLY A 7 6.742 2.812 -5.685 1.00 0.00 N ATOM 92 CA GLY A 7 5.394 2.677 -6.240 1.00 0.00 C ATOM 93 C GLY A 7 4.808 1.254 -6.265 1.00 0.00 C ATOM 94 O GLY A 7 3.663 1.106 -6.681 1.00 0.00 O ATOM 0 H GLY A 7 6.724 2.911 -4.670 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.722 3.314 -5.665 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.403 3.061 -7.260 1.00 0.00 H new ATOM 98 N ARG A 8 5.544 0.210 -5.843 1.00 0.00 N ATOM 99 CA ARG A 8 5.060 -1.178 -5.770 1.00 0.00 C ATOM 100 C ARG A 8 4.634 -1.562 -4.344 1.00 0.00 C ATOM 101 O ARG A 8 4.991 -0.895 -3.376 1.00 0.00 O ATOM 102 CB ARG A 8 6.162 -2.131 -6.271 1.00 0.00 C ATOM 103 CG ARG A 8 6.368 -2.162 -7.796 1.00 0.00 C ATOM 104 CD ARG A 8 7.522 -1.293 -8.327 1.00 0.00 C ATOM 105 NE ARG A 8 7.167 0.120 -8.563 1.00 0.00 N ATOM 106 CZ ARG A 8 6.429 0.629 -9.539 1.00 0.00 C ATOM 107 NH1 ARG A 8 5.785 -0.117 -10.405 1.00 0.00 N ATOM 108 NH2 ARG A 8 6.346 1.931 -9.657 1.00 0.00 N ATOM 0 H ARG A 8 6.512 0.311 -5.537 1.00 0.00 H new ATOM 0 HA ARG A 8 4.179 -1.264 -6.405 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.104 -1.849 -5.800 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.927 -3.140 -5.933 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.544 -3.194 -8.100 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.444 -1.841 -8.276 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.347 -1.333 -7.616 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.885 -1.724 -9.260 1.00 0.00 H new ATOM 0 HE ARG A 8 7.537 0.790 -7.889 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.841 -1.134 -10.343 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.229 0.320 -11.140 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.845 2.535 -9.004 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.783 2.341 -10.402 1.00 0.00 H new ATOM 122 N CYS A 9 3.915 -2.681 -4.204 1.00 0.00 N ATOM 123 CA CYS A 9 3.528 -3.256 -2.914 1.00 0.00 C ATOM 124 C CYS A 9 3.605 -4.798 -2.950 1.00 0.00 C ATOM 125 O CYS A 9 3.097 -5.402 -3.897 1.00 0.00 O ATOM 126 CB CYS A 9 2.124 -2.760 -2.541 1.00 0.00 C ATOM 127 SG CYS A 9 2.055 -1.040 -1.976 1.00 0.00 S ATOM 0 H CYS A 9 3.580 -3.222 -5.001 1.00 0.00 H new ATOM 0 HA CYS A 9 4.227 -2.927 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.472 -2.870 -3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.723 -3.402 -1.757 1.00 0.00 H new ATOM 132 N PRO A 10 4.254 -5.453 -1.961 1.00 0.00 N ATOM 133 CA PRO A 10 4.490 -6.899 -1.964 1.00 0.00 C ATOM 134 C PRO A 10 3.262 -7.704 -1.504 1.00 0.00 C ATOM 135 O PRO A 10 2.329 -7.167 -0.909 1.00 0.00 O ATOM 136 CB PRO A 10 5.658 -7.091 -0.987 1.00 0.00 C ATOM 137 CG PRO A 10 5.406 -6.005 0.057 1.00 0.00 C ATOM 138 CD PRO A 10 4.873 -4.848 -0.788 1.00 0.00 C ATOM 0 HA PRO A 10 4.702 -7.262 -2.969 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.655 -8.087 -0.544 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.622 -6.964 -1.479 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.684 -6.325 0.808 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.319 -5.733 0.587 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.149 -4.257 -0.227 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.679 -4.174 -1.077 1.00 0.00 H new ATOM 146 N SER A 11 3.283 -9.031 -1.684 1.00 0.00 N ATOM 147 CA SER A 11 2.248 -9.972 -1.195 1.00 0.00 C ATOM 148 C SER A 11 0.808 -9.662 -1.637 1.00 0.00 C ATOM 149 O SER A 11 -0.177 -9.972 -0.962 1.00 0.00 O ATOM 150 CB SER A 11 2.371 -10.147 0.328 1.00 0.00 C ATOM 151 OG SER A 11 2.057 -8.941 1.000 1.00 0.00 O ATOM 0 H SER A 11 4.037 -9.499 -2.186 1.00 0.00 H new ATOM 0 HA SER A 11 2.456 -10.923 -1.686 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.702 -10.940 0.663 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.385 -10.457 0.582 1.00 0.00 H new ATOM 0 HG SER A 11 1.830 -8.250 0.343 1.00 0.00 H new ATOM 157 N GLY A 12 0.701 -9.019 -2.797 1.00 0.00 N ATOM 158 CA GLY A 12 -0.533 -8.437 -3.320 1.00 0.00 C ATOM 159 C GLY A 12 -1.195 -7.447 -2.353 1.00 0.00 C ATOM 160 O GLY A 12 -2.422 -7.438 -2.241 1.00 0.00 O ATOM 0 H GLY A 12 1.497 -8.884 -3.420 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.317 -7.927 -4.259 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.237 -9.238 -3.547 1.00 0.00 H new ATOM 164 N MET A 13 -0.407 -6.673 -1.596 1.00 0.00 N ATOM 165 CA MET A 13 -0.882 -5.458 -0.936 1.00 0.00 C ATOM 166 C MET A 13 -1.217 -4.376 -1.976 1.00 0.00 C ATOM 167 O MET A 13 -0.830 -4.443 -3.141 1.00 0.00 O ATOM 168 CB MET A 13 0.183 -4.932 0.037 1.00 0.00 C ATOM 169 CG MET A 13 0.338 -5.776 1.300 1.00 0.00 C ATOM 170 SD MET A 13 1.659 -5.163 2.379 1.00 0.00 S ATOM 171 CE MET A 13 1.592 -6.427 3.674 1.00 0.00 C ATOM 0 H MET A 13 0.578 -6.875 -1.426 1.00 0.00 H new ATOM 0 HA MET A 13 -1.786 -5.701 -0.378 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.142 -4.888 -0.479 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.072 -3.912 0.323 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.604 -5.781 1.849 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.549 -6.808 1.021 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.344 -6.211 4.433 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.603 -6.426 4.132 1.00 0.00 H new ATOM 0 HE3 MET A 13 1.789 -7.406 3.237 1.00 0.00 H new ATOM 181 N CYS A 14 -1.903 -3.340 -1.506 1.00 0.00 N ATOM 182 CA CYS A 14 -2.417 -2.214 -2.268 1.00 0.00 C ATOM 183 C CYS A 14 -1.745 -0.928 -1.768 1.00 0.00 C ATOM 184 O CYS A 14 -1.618 -0.727 -0.558 1.00 0.00 O ATOM 185 CB CYS A 14 -3.956 -2.148 -2.142 1.00 0.00 C ATOM 186 SG CYS A 14 -4.805 -3.497 -1.250 1.00 0.00 S ATOM 0 H CYS A 14 -2.129 -3.262 -0.514 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.185 -2.334 -3.326 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.210 -1.210 -1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.371 -2.101 -3.149 1.00 0.00 H new ATOM 191 N CYS A 15 -1.307 -0.068 -2.697 1.00 0.00 N ATOM 192 CA CYS A 15 -0.779 1.255 -2.372 1.00 0.00 C ATOM 193 C CYS A 15 -1.920 2.217 -2.010 1.00 0.00 C ATOM 194 O CYS A 15 -2.952 2.239 -2.681 1.00 0.00 O ATOM 195 CB CYS A 15 0.027 1.796 -3.560 1.00 0.00 C ATOM 196 SG CYS A 15 0.806 3.402 -3.243 1.00 0.00 S ATOM 0 H CYS A 15 -1.311 -0.275 -3.696 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.121 1.171 -1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.799 1.073 -3.823 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.632 1.886 -4.424 1.00 0.00 H new ATOM 201 N SER A 16 -1.719 3.019 -0.961 1.00 0.00 N ATOM 202 CA SER A 16 -2.733 3.897 -0.375 1.00 0.00 C ATOM 203 C SER A 16 -2.383 5.391 -0.449 1.00 0.00 C ATOM 204 O SER A 16 -1.223 5.763 -0.636 1.00 0.00 O ATOM 205 CB SER A 16 -2.990 3.444 1.063 1.00 0.00 C ATOM 206 OG SER A 16 -1.854 3.658 1.885 1.00 0.00 O ATOM 0 H SER A 16 -0.820 3.076 -0.483 1.00 0.00 H new ATOM 0 HA SER A 16 -3.642 3.805 -0.969 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.843 3.987 1.470 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.253 2.386 1.071 1.00 0.00 H new ATOM 0 HG SER A 16 -1.238 2.901 1.795 1.00 0.00 H new ATOM 212 N GLN A 17 -3.383 6.262 -0.244 1.00 0.00 N ATOM 213 CA GLN A 17 -3.254 7.731 -0.234 1.00 0.00 C ATOM 214 C GLN A 17 -2.247 8.240 0.810 1.00 0.00 C ATOM 215 O GLN A 17 -1.672 9.312 0.654 1.00 0.00 O ATOM 216 CB GLN A 17 -4.637 8.375 -0.005 1.00 0.00 C ATOM 217 CG GLN A 17 -5.199 8.098 1.400 1.00 0.00 C ATOM 218 CD GLN A 17 -6.618 8.609 1.604 1.00 0.00 C ATOM 219 OE1 GLN A 17 -6.852 9.621 2.247 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.616 7.918 1.097 1.00 0.00 N ATOM 0 H GLN A 17 -4.340 5.953 -0.074 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.864 8.025 -1.208 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.560 9.452 -0.155 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.336 7.998 -0.752 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -5.179 7.024 1.584 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -4.546 8.560 2.140 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.429 7.072 0.559 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -8.577 8.228 1.242 1.00 0.00 H new HETATM 229 C1 NAL A 18 -3.766 5.868 3.908 1.00 0.00 C HETATM 230 C2 NAL A 18 -2.883 6.816 4.458 1.00 0.00 C HETATM 231 C3 NAL A 18 -3.403 7.883 5.214 1.00 0.00 C HETATM 232 C4 NAL A 18 -4.793 8.017 5.407 1.00 0.00 C HETATM 233 C4A NAL A 18 -5.676 7.096 4.811 1.00 0.00 C HETATM 234 C5 NAL A 18 -7.070 7.254 4.932 1.00 0.00 C HETATM 235 C6 NAL A 18 -7.945 6.366 4.284 1.00 0.00 C HETATM 236 C7 NAL A 18 -7.429 5.314 3.507 1.00 0.00 C HETATM 237 C8 NAL A 18 -6.037 5.143 3.396 1.00 0.00 C HETATM 238 C8A NAL A 18 -5.156 6.022 4.054 1.00 0.00 C HETATM 239 C9 NAL A 18 -1.402 6.758 4.108 1.00 0.00 C HETATM 240 CA NAL A 18 -1.020 7.651 2.909 1.00 0.00 C HETATM 241 C NAL A 18 0.423 7.387 2.427 1.00 0.00 C HETATM 242 N NAL A 18 -2.008 7.439 1.853 1.00 0.00 N HETATM 243 O NAL A 18 1.360 7.486 3.216 1.00 0.00 O HETATM 0 HA NAL A 18 -1.033 8.698 3.211 1.00 0.00 H new HETATM 0 H92 NAL A 18 -0.819 7.061 4.978 1.00 0.00 H new HETATM 0 H91 NAL A 18 -1.129 5.727 3.885 1.00 0.00 H new HETATM 0 H8 NAL A 18 -5.638 4.325 2.797 1.00 0.00 H new HETATM 0 H7 NAL A 18 -8.106 4.632 2.992 1.00 0.00 H new HETATM 0 H6 NAL A 18 -9.023 6.493 4.384 1.00 0.00 H new HETATM 0 H5 NAL A 18 -7.473 8.070 5.532 1.00 0.00 H new HETATM 0 H4 NAL A 18 -5.184 8.832 6.016 1.00 0.00 H new HETATM 0 H3 NAL A 18 -2.724 8.613 5.655 1.00 0.00 H new HETATM 0 H1 NAL A 18 -3.370 5.009 3.366 1.00 0.00 H new HETATM 0 H NAL A 18 -2.778 6.786 1.998 1.00 0.00 H new ATOM 255 N GLY A 19 0.610 7.026 1.147 1.00 0.00 N ATOM 256 CA GLY A 19 1.898 6.709 0.535 1.00 0.00 C ATOM 257 C GLY A 19 2.430 5.329 0.921 1.00 0.00 C ATOM 258 O GLY A 19 3.600 5.043 0.675 1.00 0.00 O ATOM 0 H GLY A 19 -0.166 6.946 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.800 6.762 -0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.626 7.466 0.826 1.00 0.00 H new ATOM 262 N TYR A 20 1.603 4.492 1.558 1.00 0.00 N ATOM 263 CA TYR A 20 1.985 3.235 2.211 1.00 0.00 C ATOM 264 C TYR A 20 1.211 2.056 1.611 1.00 0.00 C ATOM 265 O TYR A 20 0.093 2.223 1.111 1.00 0.00 O ATOM 266 CB TYR A 20 1.698 3.331 3.725 1.00 0.00 C ATOM 267 CG TYR A 20 2.811 3.850 4.628 1.00 0.00 C ATOM 268 CD1 TYR A 20 3.658 4.907 4.235 1.00 0.00 C ATOM 269 CD2 TYR A 20 2.967 3.282 5.909 1.00 0.00 C ATOM 270 CE1 TYR A 20 4.666 5.371 5.099 1.00 0.00 C ATOM 271 CE2 TYR A 20 3.956 3.759 6.791 1.00 0.00 C ATOM 272 CZ TYR A 20 4.814 4.804 6.384 1.00 0.00 C ATOM 273 OH TYR A 20 5.788 5.261 7.214 1.00 0.00 O ATOM 0 H TYR A 20 0.604 4.681 1.636 1.00 0.00 H new ATOM 0 HA TYR A 20 3.050 3.067 2.050 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.829 3.975 3.861 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.417 2.338 4.076 1.00 0.00 H new ATOM 0 HD1 TYR A 20 3.532 5.363 3.264 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.321 2.473 6.217 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.328 6.162 4.779 1.00 0.00 H new ATOM 0 HE2 TYR A 20 4.058 3.327 7.776 1.00 0.00 H new ATOM 0 HH TYR A 20 5.755 4.767 8.060 1.00 0.00 H new ATOM 283 N CYS A 21 1.783 0.855 1.728 1.00 0.00 N ATOM 284 CA CYS A 21 1.116 -0.398 1.393 1.00 0.00 C ATOM 285 C CYS A 21 0.305 -0.944 2.573 1.00 0.00 C ATOM 286 O CYS A 21 0.658 -0.752 3.736 1.00 0.00 O ATOM 287 CB CYS A 21 2.158 -1.457 1.023 1.00 0.00 C ATOM 288 SG CYS A 21 3.264 -1.029 -0.334 1.00 0.00 S ATOM 0 H CYS A 21 2.738 0.728 2.064 1.00 0.00 H new ATOM 0 HA CYS A 21 0.446 -0.190 0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.762 -1.669 1.905 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.636 -2.378 0.764 1.00 0.00 H new ATOM 293 N GLY A 22 -0.698 -1.759 2.249 1.00 0.00 N ATOM 294 CA GLY A 22 -1.328 -2.710 3.161 1.00 0.00 C ATOM 295 C GLY A 22 -2.355 -3.558 2.411 1.00 0.00 C ATOM 296 O GLY A 22 -2.444 -3.464 1.190 1.00 0.00 O ATOM 0 H GLY A 22 -1.107 -1.775 1.315 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.570 -3.354 3.607 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.813 -2.175 3.978 1.00 0.00 H new ATOM 300 N LYS A 23 -3.120 -4.405 3.107 1.00 0.00 N ATOM 301 CA LYS A 23 -4.092 -5.313 2.477 1.00 0.00 C ATOM 302 C LYS A 23 -5.489 -5.102 3.071 1.00 0.00 C ATOM 303 O LYS A 23 -5.619 -4.723 4.234 1.00 0.00 O ATOM 304 CB LYS A 23 -3.581 -6.760 2.609 1.00 0.00 C ATOM 305 CG LYS A 23 -3.958 -7.642 1.408 1.00 0.00 C ATOM 306 CD LYS A 23 -3.351 -9.046 1.567 1.00 0.00 C ATOM 307 CE LYS A 23 -3.716 -9.982 0.406 1.00 0.00 C ATOM 308 NZ LYS A 23 -2.913 -9.725 -0.811 1.00 0.00 N ATOM 0 H LYS A 23 -3.085 -4.483 4.123 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.187 -5.095 1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.496 -6.748 2.718 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.988 -7.202 3.519 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.043 -7.714 1.327 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.599 -7.185 0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.266 -8.963 1.635 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.697 -9.483 2.504 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.572 -11.016 0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.774 -9.865 0.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.268 -10.313 -1.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.989 -8.721 -1.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.917 -9.960 -0.626 1.00 0.00 H new ATOM 322 N GLY A 24 -6.530 -5.330 2.265 1.00 0.00 N ATOM 323 CA GLY A 24 -7.916 -5.023 2.627 1.00 0.00 C ATOM 324 C GLY A 24 -8.305 -3.552 2.372 1.00 0.00 C ATOM 325 O GLY A 24 -7.481 -2.751 1.916 1.00 0.00 O ATOM 0 H GLY A 24 -6.433 -5.737 1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.584 -5.671 2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.068 -5.254 3.681 1.00 0.00 H new ATOM 329 N PRO A 25 -9.568 -3.171 2.656 1.00 0.00 N ATOM 330 CA PRO A 25 -10.154 -1.901 2.212 1.00 0.00 C ATOM 331 C PRO A 25 -9.500 -0.652 2.821 1.00 0.00 C ATOM 332 O PRO A 25 -9.555 0.409 2.204 1.00 0.00 O ATOM 333 CB PRO A 25 -11.647 -1.994 2.551 1.00 0.00 C ATOM 334 CG PRO A 25 -11.700 -3.013 3.687 1.00 0.00 C ATOM 335 CD PRO A 25 -10.572 -3.980 3.333 1.00 0.00 C ATOM 0 HA PRO A 25 -9.982 -1.770 1.144 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -12.048 -1.029 2.860 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.233 -2.322 1.692 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.540 -2.544 4.658 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.665 -3.518 3.732 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.161 -4.449 4.227 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.930 -4.782 2.688 1.00 0.00 H new ATOM 343 N LYS A 26 -8.788 -0.783 3.953 1.00 0.00 N ATOM 344 CA LYS A 26 -7.936 0.266 4.542 1.00 0.00 C ATOM 345 C LYS A 26 -6.873 0.799 3.569 1.00 0.00 C ATOM 346 O LYS A 26 -6.378 1.910 3.769 1.00 0.00 O ATOM 347 CB LYS A 26 -7.271 -0.310 5.807 1.00 0.00 C ATOM 348 CG LYS A 26 -6.389 0.623 6.661 1.00 0.00 C ATOM 349 CD LYS A 26 -7.119 1.711 7.474 1.00 0.00 C ATOM 350 CE LYS A 26 -7.638 2.929 6.695 1.00 0.00 C ATOM 351 NZ LYS A 26 -6.573 3.591 5.908 1.00 0.00 N ATOM 0 H LYS A 26 -8.789 -1.645 4.499 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.567 1.120 4.787 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.061 -0.700 6.449 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.659 -1.159 5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.814 0.008 7.354 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.674 1.114 6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.965 1.246 7.980 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.441 2.068 8.249 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.439 2.615 6.025 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.070 3.646 7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.717 4.621 5.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.645 3.364 6.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.607 3.254 4.925 1.00 0.00 H new ATOM 365 N TYR A 27 -6.536 0.020 2.537 1.00 0.00 N ATOM 366 CA TYR A 27 -5.460 0.291 1.588 1.00 0.00 C ATOM 367 C TYR A 27 -5.923 0.086 0.143 1.00 0.00 C ATOM 368 O TYR A 27 -5.664 0.933 -0.706 1.00 0.00 O ATOM 369 CB TYR A 27 -4.277 -0.613 1.944 1.00 0.00 C ATOM 370 CG TYR A 27 -3.867 -0.541 3.406 1.00 0.00 C ATOM 371 CD1 TYR A 27 -2.990 0.472 3.839 1.00 0.00 C ATOM 372 CD2 TYR A 27 -4.324 -1.513 4.317 1.00 0.00 C ATOM 373 CE1 TYR A 27 -2.567 0.517 5.181 1.00 0.00 C ATOM 374 CE2 TYR A 27 -3.899 -1.478 5.657 1.00 0.00 C ATOM 375 CZ TYR A 27 -3.022 -0.461 6.093 1.00 0.00 C ATOM 376 OH TYR A 27 -2.619 -0.433 7.391 1.00 0.00 O ATOM 0 H TYR A 27 -7.027 -0.851 2.335 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.154 1.335 1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.533 -1.644 1.699 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.424 -0.340 1.323 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.641 1.217 3.139 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.002 -2.286 3.986 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.897 1.297 5.512 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.243 -2.229 6.353 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.029 -1.179 7.877 1.00 0.00 H new ATOM 386 N CYS A 28 -6.679 -0.984 -0.142 1.00 0.00 N ATOM 387 CA CYS A 28 -7.327 -1.192 -1.442 1.00 0.00 C ATOM 388 C CYS A 28 -8.488 -0.215 -1.711 1.00 0.00 C ATOM 389 O CYS A 28 -8.902 -0.084 -2.859 1.00 0.00 O ATOM 390 CB CYS A 28 -7.778 -2.652 -1.565 1.00 0.00 C ATOM 391 SG CYS A 28 -6.548 -3.787 -2.272 1.00 0.00 S ATOM 0 H CYS A 28 -6.858 -1.733 0.527 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.587 -0.976 -2.213 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.056 -3.014 -0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.677 -2.687 -2.181 1.00 0.00 H new ATOM 396 N GLY A 29 -8.962 0.528 -0.699 1.00 0.00 N ATOM 397 CA GLY A 29 -9.801 1.716 -0.884 1.00 0.00 C ATOM 398 C GLY A 29 -9.021 2.973 -1.302 1.00 0.00 C ATOM 399 O GLY A 29 -9.651 4.011 -1.507 1.00 0.00 O ATOM 0 H GLY A 29 -8.770 0.316 0.280 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.556 1.501 -1.640 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.331 1.922 0.046 1.00 0.00 H new ATOM 403 N ARG A 30 -7.686 2.865 -1.440 1.00 0.00 N ATOM 404 CA ARG A 30 -6.692 3.903 -1.728 1.00 0.00 C ATOM 405 C ARG A 30 -6.646 5.003 -0.667 1.00 0.00 C ATOM 406 O ARG A 30 -7.476 5.935 -0.701 1.00 0.00 O ATOM 407 CB ARG A 30 -6.813 4.336 -3.200 1.00 0.00 C ATOM 408 CG ARG A 30 -5.848 5.447 -3.652 1.00 0.00 C ATOM 409 CD ARG A 30 -6.351 6.896 -3.486 1.00 0.00 C ATOM 410 NE ARG A 30 -7.591 7.175 -4.234 1.00 0.00 N ATOM 411 CZ ARG A 30 -8.844 7.102 -3.792 1.00 0.00 C ATOM 412 NH1 ARG A 30 -9.165 6.753 -2.572 1.00 0.00 N ATOM 413 NH2 ARG A 30 -9.834 7.370 -4.609 1.00 0.00 N ATOM 414 OXT ARG A 30 -5.717 4.934 0.159 1.00 0.00 O ATOM 0 H ARG A 30 -7.237 1.954 -1.342 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.684 3.497 -1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.652 3.462 -3.831 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.834 4.673 -3.377 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.918 5.341 -3.093 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.608 5.286 -4.703 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.521 7.095 -2.428 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.573 7.583 -3.818 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.474 7.458 -5.207 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.435 6.518 -1.900 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.146 6.716 -2.293 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.641 7.632 -5.576 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.797 7.316 -4.278 1.00 0.00 H new TER 428 ARG A 30