USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 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 Set 1.1: A 16 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 19 SER OG : rot 80:sc= 0.613 USER MOD Single : A 1 LYS N :NH3+ -128:sc=-0.00132 (180deg=-0.156) USER MOD Single : A 1 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.037) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.343 X(o=-0.34,f=-0.83) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -118:sc= -2.39! USER MOD Single : A 17 ASN : amide:sc= 0.374 K(o=0.37,f=-3.8!) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -9.5! C(o=-11!,f=-9.5!) USER MOD Single : A 25 LYS NZ :NH3+ 162:sc= 0.703 (180deg=0.616) USER MOD Single : A 26 ASN : amide:sc= 0.256 X(o=0.26,f=-0.24) USER MOD Single : A 27 LYS NZ :NH3+ -109:sc= 1.03 (180deg=-0.408) USER MOD Single : A 29 HIS : no HD1:sc= -0.0421 X(o=-0.042,f=-0.042) USER MOD Single : A 32 SER OG : rot 180:sc= -0.0268 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HE2:sc= 0.328 F(o=-4.8!,f=0.33) USER MOD Single : A 37 ASN : amide:sc= -3.91! C(o=-3.9!,f=-7.6!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 32:sc= 0.271 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.391 -4.983 14.802 1.00 0.00 N ATOM 2 CA LYS A 1 -10.400 -5.114 13.315 1.00 0.00 C ATOM 3 C LYS A 1 -9.606 -3.984 12.655 1.00 0.00 C ATOM 4 O LYS A 1 -9.530 -2.883 13.194 1.00 0.00 O ATOM 5 CB LYS A 1 -11.856 -5.090 12.822 1.00 0.00 C ATOM 6 CG LYS A 1 -12.711 -6.250 13.319 1.00 0.00 C ATOM 7 CD LYS A 1 -14.134 -6.155 12.775 1.00 0.00 C ATOM 8 CE LYS A 1 -14.994 -7.348 13.179 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.161 -7.449 14.659 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.085 -5.881 15.228 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.733 -4.227 15.080 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.348 -4.750 15.136 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.927 -6.057 13.041 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.317 -4.154 13.137 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.857 -5.095 11.732 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.263 -7.195 13.011 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.734 -6.248 14.409 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.598 -5.238 13.137 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.100 -6.087 11.688 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.974 -7.262 12.710 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.540 -8.265 12.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.820 -8.222 14.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.239 -7.642 15.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.540 -6.553 15.027 1.00 0.00 H new ATOM 25 N THR A 2 -9.024 -4.261 11.487 1.00 0.00 N ATOM 26 CA THR A 2 -8.245 -3.255 10.758 1.00 0.00 C ATOM 27 C THR A 2 -8.710 -3.156 9.309 1.00 0.00 C ATOM 28 O THR A 2 -8.998 -4.167 8.670 1.00 0.00 O ATOM 29 CB THR A 2 -6.747 -3.581 10.796 1.00 0.00 C ATOM 30 OG1 THR A 2 -6.493 -4.863 10.250 1.00 0.00 O ATOM 31 CG2 THR A 2 -6.155 -3.556 12.187 1.00 0.00 C ATOM 0 H THR A 2 -9.076 -5.169 11.026 1.00 0.00 H new ATOM 0 HA THR A 2 -8.407 -2.296 11.251 1.00 0.00 H new ATOM 0 HB THR A 2 -6.276 -2.796 10.204 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.531 -5.048 10.283 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.093 -3.796 12.135 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.282 -2.563 12.619 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.663 -4.291 12.812 1.00 0.00 H new ATOM 39 N CYS A 3 -8.783 -1.935 8.792 1.00 0.00 N ATOM 40 CA CYS A 3 -9.218 -1.717 7.413 1.00 0.00 C ATOM 41 C CYS A 3 -8.081 -1.183 6.547 1.00 0.00 C ATOM 42 O CYS A 3 -7.365 -0.260 6.943 1.00 0.00 O ATOM 43 CB CYS A 3 -10.407 -0.756 7.391 1.00 0.00 C ATOM 44 SG CYS A 3 -10.124 0.779 8.294 1.00 0.00 S ATOM 0 H CYS A 3 -8.548 -1.083 9.302 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.524 -2.676 6.996 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.649 -0.517 6.355 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -11.276 -1.260 7.814 1.00 0.00 H new ATOM 49 N GLU A 4 -7.917 -1.762 5.359 1.00 0.00 N ATOM 50 CA GLU A 4 -6.864 -1.327 4.447 1.00 0.00 C ATOM 51 C GLU A 4 -7.458 -0.599 3.243 1.00 0.00 C ATOM 52 O GLU A 4 -8.642 -0.752 2.927 1.00 0.00 O ATOM 53 CB GLU A 4 -6.005 -2.510 3.976 1.00 0.00 C ATOM 54 CG GLU A 4 -6.738 -3.514 3.096 1.00 0.00 C ATOM 55 CD GLU A 4 -5.814 -4.588 2.549 1.00 0.00 C ATOM 56 OE1 GLU A 4 -5.276 -5.375 3.353 1.00 0.00 O ATOM 57 OE2 GLU A 4 -5.605 -4.625 1.317 1.00 0.00 O ATOM 0 H GLU A 4 -8.494 -2.526 5.009 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.222 -0.638 4.995 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.147 -2.123 3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.615 -3.030 4.851 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.535 -3.984 3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.211 -2.989 2.266 1.00 0.00 H new ATOM 64 N HIS A 5 -6.624 0.200 2.583 1.00 0.00 N ATOM 65 CA HIS A 5 -7.053 0.965 1.416 1.00 0.00 C ATOM 66 C HIS A 5 -5.920 1.107 0.396 1.00 0.00 C ATOM 67 O HIS A 5 -4.749 1.253 0.762 1.00 0.00 O ATOM 68 CB HIS A 5 -7.538 2.359 1.841 1.00 0.00 C ATOM 69 CG HIS A 5 -8.695 2.341 2.793 1.00 0.00 C ATOM 70 ND1 HIS A 5 -9.919 1.786 2.486 1.00 0.00 N ATOM 71 CD2 HIS A 5 -8.807 2.817 4.056 1.00 0.00 C ATOM 72 CE1 HIS A 5 -10.735 1.923 3.517 1.00 0.00 C ATOM 73 NE2 HIS A 5 -10.083 2.544 4.482 1.00 0.00 N ATOM 0 H HIS A 5 -5.645 0.335 2.837 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.873 0.421 0.948 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.709 2.895 2.304 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.823 2.920 0.951 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.036 3.318 4.622 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.760 1.585 3.562 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.466 2.783 5.397 1.00 0.00 H new ATOM 82 N LEU A 6 -6.284 1.078 -0.880 1.00 0.00 N ATOM 83 CA LEU A 6 -5.321 1.224 -1.966 1.00 0.00 C ATOM 84 C LEU A 6 -5.056 2.705 -2.239 1.00 0.00 C ATOM 85 O LEU A 6 -5.987 3.505 -2.313 1.00 0.00 O ATOM 86 CB LEU A 6 -5.858 0.508 -3.208 1.00 0.00 C ATOM 87 CG LEU A 6 -5.035 0.632 -4.487 1.00 0.00 C ATOM 88 CD1 LEU A 6 -5.620 -0.288 -5.535 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.023 2.065 -5.000 1.00 0.00 C ATOM 0 H LEU A 6 -7.248 0.954 -1.191 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.370 0.769 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.960 -0.551 -2.971 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.860 0.887 -3.411 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.005 0.349 -4.272 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.040 -0.208 -6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.589 -1.316 -5.175 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.654 -0.004 -5.733 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.428 2.120 -5.912 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.043 2.384 -5.212 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.588 2.719 -4.244 1.00 0.00 H new ATOM 101 N ALA A 7 -3.781 3.068 -2.364 1.00 0.00 N ATOM 102 CA ALA A 7 -3.399 4.462 -2.603 1.00 0.00 C ATOM 103 C ALA A 7 -3.343 4.800 -4.095 1.00 0.00 C ATOM 104 O ALA A 7 -2.628 4.152 -4.864 1.00 0.00 O ATOM 105 CB ALA A 7 -2.062 4.762 -1.935 1.00 0.00 C ATOM 0 H ALA A 7 -2.996 2.420 -2.304 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.171 5.093 -2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.788 5.801 -2.119 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.146 4.594 -0.861 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.295 4.106 -2.346 1.00 0.00 H new ATOM 111 N ASP A 8 -4.098 5.827 -4.494 1.00 0.00 N ATOM 112 CA ASP A 8 -4.141 6.263 -5.893 1.00 0.00 C ATOM 113 C ASP A 8 -2.867 7.010 -6.322 1.00 0.00 C ATOM 114 O ASP A 8 -2.733 7.395 -7.484 1.00 0.00 O ATOM 115 CB ASP A 8 -5.372 7.139 -6.136 1.00 0.00 C ATOM 116 CG ASP A 8 -6.665 6.391 -5.897 1.00 0.00 C ATOM 117 OD1 ASP A 8 -6.897 5.372 -6.583 1.00 0.00 O ATOM 118 OD2 ASP A 8 -7.442 6.821 -5.023 1.00 0.00 O ATOM 0 H ASP A 8 -4.689 6.373 -3.867 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.204 5.363 -6.504 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.331 8.009 -5.480 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.354 7.511 -7.160 1.00 0.00 H new ATOM 123 N THR A 9 -1.920 7.193 -5.397 1.00 0.00 N ATOM 124 CA THR A 9 -0.661 7.869 -5.716 1.00 0.00 C ATOM 125 C THR A 9 0.468 6.845 -5.745 1.00 0.00 C ATOM 126 O THR A 9 1.541 7.041 -5.152 1.00 0.00 O ATOM 127 CB THR A 9 -0.356 8.975 -4.699 1.00 0.00 C ATOM 128 OG1 THR A 9 -0.238 8.442 -3.389 1.00 0.00 O ATOM 129 CG2 THR A 9 -1.406 10.069 -4.673 1.00 0.00 C ATOM 0 H THR A 9 -2.001 6.885 -4.428 1.00 0.00 H new ATOM 0 HA THR A 9 -0.752 8.337 -6.696 1.00 0.00 H new ATOM 0 HB THR A 9 0.588 9.414 -5.022 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.042 9.166 -2.758 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.131 10.820 -3.933 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.470 10.535 -5.656 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.373 9.639 -4.411 1.00 0.00 H new ATOM 137 N TYR A 10 0.205 5.750 -6.455 1.00 0.00 N ATOM 138 CA TYR A 10 1.153 4.658 -6.596 1.00 0.00 C ATOM 139 C TYR A 10 1.741 4.667 -8.026 1.00 0.00 C ATOM 140 O TYR A 10 1.583 5.647 -8.756 1.00 0.00 O ATOM 141 CB TYR A 10 0.428 3.331 -6.259 1.00 0.00 C ATOM 142 CG TYR A 10 1.310 2.106 -6.297 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.538 2.092 -5.648 1.00 0.00 C ATOM 144 CD2 TYR A 10 0.940 0.985 -7.029 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.367 0.994 -5.720 1.00 0.00 C ATOM 146 CE2 TYR A 10 1.771 -0.115 -7.112 1.00 0.00 C ATOM 147 CZ TYR A 10 2.981 -0.104 -6.457 1.00 0.00 C ATOM 148 OH TYR A 10 3.817 -1.186 -6.545 1.00 0.00 O ATOM 0 H TYR A 10 -0.675 5.599 -6.948 1.00 0.00 H new ATOM 0 HA TYR A 10 1.990 4.770 -5.906 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.012 3.415 -5.265 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.394 3.193 -6.961 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.848 2.955 -5.078 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.011 0.973 -7.541 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.314 0.994 -5.201 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.473 -0.979 -7.688 1.00 0.00 H new ATOM 0 HH TYR A 10 4.074 -1.325 -7.480 1.00 0.00 H new ATOM 158 N ARG A 11 2.444 3.605 -8.411 1.00 0.00 N ATOM 159 CA ARG A 11 3.074 3.521 -9.718 1.00 0.00 C ATOM 160 C ARG A 11 2.301 2.543 -10.609 1.00 0.00 C ATOM 161 O ARG A 11 1.088 2.376 -10.448 1.00 0.00 O ATOM 162 CB ARG A 11 4.522 3.042 -9.524 1.00 0.00 C ATOM 163 CG ARG A 11 5.223 3.667 -8.318 1.00 0.00 C ATOM 164 CD ARG A 11 6.696 3.277 -8.263 1.00 0.00 C ATOM 165 NE ARG A 11 7.415 3.640 -9.491 1.00 0.00 N ATOM 166 CZ ARG A 11 8.699 3.375 -9.714 1.00 0.00 C ATOM 167 NH1 ARG A 11 9.426 2.762 -8.799 1.00 0.00 N ATOM 168 NH2 ARG A 11 9.255 3.733 -10.857 1.00 0.00 N ATOM 0 H ARG A 11 2.590 2.783 -7.825 1.00 0.00 H new ATOM 0 HA ARG A 11 3.070 4.497 -10.204 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.524 1.958 -9.412 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.094 3.271 -10.423 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.135 4.752 -8.367 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.727 3.348 -7.402 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.167 3.766 -7.411 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.779 2.202 -8.100 1.00 0.00 H new ATOM 0 HE ARG A 11 6.895 4.127 -10.221 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.004 2.487 -7.912 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.410 2.563 -8.979 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.700 4.212 -11.566 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.240 3.531 -11.031 1.00 0.00 H new ATOM 182 N GLY A 12 3.004 1.897 -11.538 1.00 0.00 N ATOM 183 CA GLY A 12 2.363 0.939 -12.422 1.00 0.00 C ATOM 184 C GLY A 12 2.188 -0.416 -11.756 1.00 0.00 C ATOM 185 O GLY A 12 1.410 -0.553 -10.813 1.00 0.00 O ATOM 0 H GLY A 12 4.005 2.020 -11.693 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.389 1.322 -12.728 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.959 0.825 -13.327 1.00 0.00 H new ATOM 189 N VAL A 13 2.912 -1.420 -12.244 1.00 0.00 N ATOM 190 CA VAL A 13 2.827 -2.772 -11.683 1.00 0.00 C ATOM 191 C VAL A 13 3.870 -3.008 -10.581 1.00 0.00 C ATOM 192 O VAL A 13 4.996 -2.511 -10.661 1.00 0.00 O ATOM 193 CB VAL A 13 2.999 -3.842 -12.780 1.00 0.00 C ATOM 194 CG1 VAL A 13 2.891 -5.240 -12.191 1.00 0.00 C ATOM 195 CG2 VAL A 13 1.972 -3.641 -13.884 1.00 0.00 C ATOM 0 H VAL A 13 3.563 -1.327 -13.024 1.00 0.00 H new ATOM 0 HA VAL A 13 1.834 -2.859 -11.243 1.00 0.00 H new ATOM 0 HB VAL A 13 3.994 -3.734 -13.212 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.015 -5.979 -12.983 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.668 -5.379 -11.439 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.912 -5.365 -11.728 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.107 -4.404 -14.650 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.968 -3.720 -13.466 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.103 -2.654 -14.328 1.00 0.00 H new ATOM 205 N CYS A 14 3.490 -3.784 -9.557 1.00 0.00 N ATOM 206 CA CYS A 14 4.408 -4.098 -8.444 1.00 0.00 C ATOM 207 C CYS A 14 5.099 -5.452 -8.636 1.00 0.00 C ATOM 208 O CYS A 14 4.544 -6.365 -9.245 1.00 0.00 O ATOM 209 CB CYS A 14 3.679 -4.107 -7.094 1.00 0.00 C ATOM 210 SG CYS A 14 4.749 -4.609 -5.700 1.00 0.00 S ATOM 0 H CYS A 14 2.564 -4.204 -9.472 1.00 0.00 H new ATOM 0 HA CYS A 14 5.160 -3.309 -8.445 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.280 -3.112 -6.897 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.828 -4.785 -7.153 1.00 0.00 H new ATOM 215 N PHE A 15 6.308 -5.574 -8.083 1.00 0.00 N ATOM 216 CA PHE A 15 7.079 -6.818 -8.168 1.00 0.00 C ATOM 217 C PHE A 15 7.554 -7.279 -6.785 1.00 0.00 C ATOM 218 O PHE A 15 7.466 -8.461 -6.456 1.00 0.00 O ATOM 219 CB PHE A 15 8.296 -6.661 -9.089 1.00 0.00 C ATOM 220 CG PHE A 15 7.967 -6.254 -10.497 1.00 0.00 C ATOM 221 CD1 PHE A 15 7.345 -5.045 -10.758 1.00 0.00 C ATOM 222 CD2 PHE A 15 8.279 -7.086 -11.559 1.00 0.00 C ATOM 223 CE1 PHE A 15 7.042 -4.671 -12.051 1.00 0.00 C ATOM 224 CE2 PHE A 15 7.978 -6.717 -12.856 1.00 0.00 C ATOM 225 CZ PHE A 15 7.359 -5.508 -13.102 1.00 0.00 C ATOM 0 H PHE A 15 6.775 -4.826 -7.571 1.00 0.00 H new ATOM 0 HA PHE A 15 6.410 -7.571 -8.585 1.00 0.00 H new ATOM 0 HB2 PHE A 15 8.968 -5.919 -8.658 1.00 0.00 H new ATOM 0 HB3 PHE A 15 8.839 -7.606 -9.115 1.00 0.00 H new ATOM 0 HD1 PHE A 15 7.094 -4.387 -9.940 1.00 0.00 H new ATOM 0 HD2 PHE A 15 8.763 -8.033 -11.372 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.557 -3.725 -12.241 1.00 0.00 H new ATOM 0 HE2 PHE A 15 8.227 -7.374 -13.676 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.123 -5.217 -14.115 1.00 0.00 H new ATOM 235 N THR A 16 8.079 -6.344 -5.988 1.00 0.00 N ATOM 236 CA THR A 16 8.588 -6.665 -4.651 1.00 0.00 C ATOM 237 C THR A 16 7.808 -5.927 -3.563 1.00 0.00 C ATOM 238 O THR A 16 7.535 -4.731 -3.691 1.00 0.00 O ATOM 239 CB THR A 16 10.073 -6.302 -4.553 1.00 0.00 C ATOM 240 OG1 THR A 16 10.259 -4.907 -4.723 1.00 0.00 O ATOM 241 CG2 THR A 16 10.927 -6.998 -5.588 1.00 0.00 C ATOM 0 H THR A 16 8.163 -5.360 -6.244 1.00 0.00 H new ATOM 0 HA THR A 16 8.460 -7.736 -4.496 1.00 0.00 H new ATOM 0 HB THR A 16 10.385 -6.629 -3.561 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.213 -4.694 -4.656 1.00 0.00 H new ATOM 0 HG21 THR A 16 11.967 -6.697 -5.463 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.844 -8.078 -5.462 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.587 -6.722 -6.586 1.00 0.00 H new ATOM 249 N ASN A 17 7.465 -6.646 -2.487 1.00 0.00 N ATOM 250 CA ASN A 17 6.723 -6.075 -1.356 1.00 0.00 C ATOM 251 C ASN A 17 7.198 -4.651 -1.028 1.00 0.00 C ATOM 252 O ASN A 17 6.383 -3.740 -0.854 1.00 0.00 O ATOM 253 CB ASN A 17 6.882 -6.979 -0.127 1.00 0.00 C ATOM 254 CG ASN A 17 6.385 -8.394 -0.367 1.00 0.00 C ATOM 255 OD1 ASN A 17 6.863 -9.084 -1.264 1.00 0.00 O ATOM 256 ND2 ASN A 17 5.431 -8.839 0.439 1.00 0.00 N ATOM 0 H ASN A 17 7.692 -7.634 -2.376 1.00 0.00 H new ATOM 0 HA ASN A 17 5.671 -6.016 -1.636 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.933 -7.012 0.160 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.336 -6.545 0.711 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.068 -9.786 0.326 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.060 -8.235 1.172 1.00 0.00 H new ATOM 263 N ALA A 18 8.522 -4.471 -0.964 1.00 0.00 N ATOM 264 CA ALA A 18 9.129 -3.167 -0.676 1.00 0.00 C ATOM 265 C ALA A 18 8.459 -2.025 -1.457 1.00 0.00 C ATOM 266 O ALA A 18 8.395 -0.896 -0.972 1.00 0.00 O ATOM 267 CB ALA A 18 10.621 -3.213 -0.985 1.00 0.00 C ATOM 0 H ALA A 18 9.199 -5.220 -1.109 1.00 0.00 H new ATOM 0 HA ALA A 18 8.978 -2.961 0.384 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.067 -2.242 -0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 18 11.097 -3.976 -0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.767 -3.454 -2.038 1.00 0.00 H new ATOM 273 N SER A 19 7.963 -2.326 -2.662 1.00 0.00 N ATOM 274 CA SER A 19 7.299 -1.325 -3.506 1.00 0.00 C ATOM 275 C SER A 19 6.204 -0.565 -2.749 1.00 0.00 C ATOM 276 O SER A 19 6.074 0.655 -2.889 1.00 0.00 O ATOM 277 CB SER A 19 6.684 -1.995 -4.741 1.00 0.00 C ATOM 278 OG SER A 19 7.677 -2.613 -5.546 1.00 0.00 O ATOM 0 H SER A 19 8.009 -3.257 -3.076 1.00 0.00 H new ATOM 0 HA SER A 19 8.062 -0.608 -3.809 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.954 -2.740 -4.426 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.147 -1.252 -5.330 1.00 0.00 H new ATOM 0 HG SER A 19 7.925 -3.477 -5.155 1.00 0.00 H new ATOM 284 N CYS A 20 5.409 -1.292 -1.959 1.00 0.00 N ATOM 285 CA CYS A 20 4.314 -0.690 -1.197 1.00 0.00 C ATOM 286 C CYS A 20 4.774 -0.168 0.156 1.00 0.00 C ATOM 287 O CYS A 20 4.395 0.936 0.546 1.00 0.00 O ATOM 288 CB CYS A 20 3.195 -1.701 -0.997 1.00 0.00 C ATOM 289 SG CYS A 20 2.396 -2.246 -2.535 1.00 0.00 S ATOM 0 H CYS A 20 5.504 -2.299 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 20 3.949 0.158 -1.776 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.597 -2.573 -0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.439 -1.265 -0.344 1.00 0.00 H new ATOM 294 N ASP A 21 5.580 -0.966 0.866 1.00 0.00 N ATOM 295 CA ASP A 21 6.096 -0.579 2.185 1.00 0.00 C ATOM 296 C ASP A 21 6.560 0.880 2.167 1.00 0.00 C ATOM 297 O ASP A 21 5.944 1.744 2.798 1.00 0.00 O ATOM 298 CB ASP A 21 7.253 -1.512 2.587 1.00 0.00 C ATOM 299 CG ASP A 21 7.846 -1.213 3.956 1.00 0.00 C ATOM 300 OD1 ASP A 21 7.412 -0.243 4.605 1.00 0.00 O ATOM 301 OD2 ASP A 21 8.756 -1.952 4.381 1.00 0.00 O ATOM 0 H ASP A 21 5.890 -1.885 0.549 1.00 0.00 H new ATOM 0 HA ASP A 21 5.298 -0.674 2.922 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.896 -2.542 2.575 1.00 0.00 H new ATOM 0 HB3 ASP A 21 8.041 -1.439 1.838 1.00 0.00 H new ATOM 306 N ASP A 22 7.622 1.148 1.411 1.00 0.00 N ATOM 307 CA ASP A 22 8.148 2.505 1.275 1.00 0.00 C ATOM 308 C ASP A 22 7.023 3.453 0.874 1.00 0.00 C ATOM 309 O ASP A 22 6.714 4.428 1.569 1.00 0.00 O ATOM 310 CB ASP A 22 9.249 2.519 0.207 1.00 0.00 C ATOM 311 CG ASP A 22 9.780 3.906 -0.085 1.00 0.00 C ATOM 312 OD1 ASP A 22 9.013 4.742 -0.611 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.956 4.162 0.225 1.00 0.00 O ATOM 0 H ASP A 22 8.136 0.443 0.883 1.00 0.00 H new ATOM 0 HA ASP A 22 8.566 2.832 2.227 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.072 1.884 0.535 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.858 2.085 -0.714 1.00 0.00 H new ATOM 318 N HIS A 23 6.415 3.116 -0.257 1.00 0.00 N ATOM 319 CA HIS A 23 5.305 3.860 -0.822 1.00 0.00 C ATOM 320 C HIS A 23 4.285 4.261 0.240 1.00 0.00 C ATOM 321 O HIS A 23 4.106 5.446 0.511 1.00 0.00 O ATOM 322 CB HIS A 23 4.675 2.998 -1.920 1.00 0.00 C ATOM 323 CG HIS A 23 3.379 3.505 -2.449 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.249 2.851 -2.764 1.00 0.00 N flip ATOM 325 CD2 HIS A 23 3.146 4.820 -2.712 1.00 0.00 C flip ATOM 326 CE1 HIS A 23 1.337 3.779 -3.194 1.00 0.00 C flip ATOM 327 NE2 HIS A 23 1.905 4.967 -3.154 1.00 0.00 N flip ATOM 0 H HIS A 23 6.686 2.305 -0.813 1.00 0.00 H new ATOM 0 HA HIS A 23 5.667 4.796 -1.246 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.381 2.915 -2.747 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.523 1.992 -1.529 1.00 0.00 H new ATOM 0 HD2 HIS A 23 3.861 5.619 -2.581 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.326 3.572 -3.511 1.00 0.00 H new ATOM 0 HE2 HIS A 23 1.465 5.849 -3.418 1.00 0.00 H new ATOM 336 N CYS A 24 3.631 3.279 0.844 1.00 0.00 N ATOM 337 CA CYS A 24 2.641 3.554 1.888 1.00 0.00 C ATOM 338 C CYS A 24 3.180 4.502 2.961 1.00 0.00 C ATOM 339 O CYS A 24 2.557 5.516 3.259 1.00 0.00 O ATOM 340 CB CYS A 24 2.167 2.260 2.544 1.00 0.00 C ATOM 341 SG CYS A 24 0.864 1.381 1.619 1.00 0.00 S ATOM 0 H CYS A 24 3.763 2.290 0.635 1.00 0.00 H new ATOM 0 HA CYS A 24 1.799 4.042 1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.021 1.594 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.796 2.488 3.543 1.00 0.00 H new ATOM 346 N LYS A 25 4.327 4.162 3.546 1.00 0.00 N ATOM 347 CA LYS A 25 4.929 4.985 4.602 1.00 0.00 C ATOM 348 C LYS A 25 5.236 6.416 4.141 1.00 0.00 C ATOM 349 O LYS A 25 4.994 7.375 4.877 1.00 0.00 O ATOM 350 CB LYS A 25 6.199 4.309 5.133 1.00 0.00 C ATOM 351 CG LYS A 25 5.924 3.007 5.876 1.00 0.00 C ATOM 352 CD LYS A 25 7.209 2.290 6.260 1.00 0.00 C ATOM 353 CE LYS A 25 6.919 1.018 7.041 1.00 0.00 C ATOM 354 NZ LYS A 25 8.123 0.147 7.136 1.00 0.00 N ATOM 0 H LYS A 25 4.860 3.325 3.310 1.00 0.00 H new ATOM 0 HA LYS A 25 4.194 5.067 5.403 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.871 4.108 4.299 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.717 4.998 5.801 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.344 3.217 6.774 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.317 2.353 5.250 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.775 2.046 5.361 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.833 2.953 6.859 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.576 1.276 8.043 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.110 0.470 6.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.995 -0.540 7.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.256 -0.361 6.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.960 0.732 7.330 1.00 0.00 H new ATOM 368 N ASN A 26 5.783 6.555 2.935 1.00 0.00 N ATOM 369 CA ASN A 26 6.135 7.872 2.397 1.00 0.00 C ATOM 370 C ASN A 26 4.942 8.618 1.782 1.00 0.00 C ATOM 371 O ASN A 26 4.883 9.845 1.851 1.00 0.00 O ATOM 372 CB ASN A 26 7.264 7.732 1.374 1.00 0.00 C ATOM 373 CG ASN A 26 8.592 7.455 2.016 1.00 0.00 C ATOM 374 OD1 ASN A 26 9.020 8.160 2.928 1.00 0.00 O ATOM 375 ND2 ASN A 26 9.269 6.463 1.507 1.00 0.00 N ATOM 0 H ASN A 26 5.993 5.775 2.311 1.00 0.00 H new ATOM 0 HA ASN A 26 6.470 8.477 3.239 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.024 6.925 0.681 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.332 8.647 0.786 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.198 6.243 1.865 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.869 5.908 0.751 1.00 0.00 H new ATOM 382 N LYS A 27 4.003 7.894 1.175 1.00 0.00 N ATOM 383 CA LYS A 27 2.832 8.529 0.550 1.00 0.00 C ATOM 384 C LYS A 27 1.692 8.745 1.541 1.00 0.00 C ATOM 385 O LYS A 27 1.133 9.839 1.622 1.00 0.00 O ATOM 386 CB LYS A 27 2.338 7.696 -0.632 1.00 0.00 C ATOM 387 CG LYS A 27 3.330 7.616 -1.774 1.00 0.00 C ATOM 388 CD LYS A 27 3.596 8.984 -2.387 1.00 0.00 C ATOM 389 CE LYS A 27 4.578 8.902 -3.546 1.00 0.00 C ATOM 390 NZ LYS A 27 4.051 8.068 -4.669 1.00 0.00 N ATOM 0 H LYS A 27 4.024 6.877 1.100 1.00 0.00 H new ATOM 0 HA LYS A 27 3.154 9.509 0.197 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.113 6.687 -0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.405 8.122 -1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.267 7.191 -1.413 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.948 6.942 -2.541 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.657 9.415 -2.736 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.990 9.654 -1.623 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.793 9.906 -3.910 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.520 8.482 -3.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.581 7.174 -4.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.044 7.865 -4.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.161 8.583 -5.566 1.00 0.00 H new ATOM 404 N ALA A 28 1.349 7.705 2.294 1.00 0.00 N ATOM 405 CA ALA A 28 0.280 7.794 3.277 1.00 0.00 C ATOM 406 C ALA A 28 0.785 7.359 4.649 1.00 0.00 C ATOM 407 O ALA A 28 0.597 6.217 5.040 1.00 0.00 O ATOM 408 CB ALA A 28 -0.921 6.962 2.839 1.00 0.00 C ATOM 0 H ALA A 28 1.798 6.791 2.241 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.044 8.832 3.351 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.710 7.041 3.587 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.290 7.331 1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.623 5.919 2.735 1.00 0.00 H new ATOM 414 N HIS A 29 1.447 8.302 5.330 1.00 0.00 N ATOM 415 CA HIS A 29 2.052 8.131 6.666 1.00 0.00 C ATOM 416 C HIS A 29 1.330 7.097 7.544 1.00 0.00 C ATOM 417 O HIS A 29 0.655 7.437 8.520 1.00 0.00 O ATOM 418 CB HIS A 29 2.088 9.495 7.374 1.00 0.00 C ATOM 419 CG HIS A 29 2.781 9.491 8.706 1.00 0.00 C ATOM 420 ND1 HIS A 29 4.131 9.249 8.853 1.00 0.00 N ATOM 421 CD2 HIS A 29 2.302 9.708 9.954 1.00 0.00 C ATOM 422 CE1 HIS A 29 4.452 9.315 10.134 1.00 0.00 C ATOM 423 NE2 HIS A 29 3.360 9.593 10.821 1.00 0.00 N ATOM 0 H HIS A 29 1.584 9.241 4.956 1.00 0.00 H new ATOM 0 HA HIS A 29 3.059 7.742 6.516 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.585 10.214 6.723 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.065 9.844 7.513 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.279 9.930 10.218 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.439 9.167 10.547 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.310 9.705 11.834 1.00 0.00 H new ATOM 432 N LEU A 30 1.500 5.838 7.178 1.00 0.00 N ATOM 433 CA LEU A 30 0.903 4.710 7.902 1.00 0.00 C ATOM 434 C LEU A 30 1.976 3.721 8.361 1.00 0.00 C ATOM 435 O LEU A 30 3.170 3.944 8.155 1.00 0.00 O ATOM 436 CB LEU A 30 -0.146 3.990 7.040 1.00 0.00 C ATOM 437 CG LEU A 30 -1.582 4.524 7.134 1.00 0.00 C ATOM 438 CD1 LEU A 30 -2.100 4.426 8.561 1.00 0.00 C ATOM 439 CD2 LEU A 30 -1.674 5.954 6.634 1.00 0.00 C ATOM 0 H LEU A 30 2.056 5.560 6.369 1.00 0.00 H new ATOM 0 HA LEU A 30 0.406 5.115 8.783 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.172 4.043 5.999 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.153 2.936 7.318 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.208 3.903 6.493 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.119 4.810 8.605 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.090 3.384 8.881 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.462 5.014 9.221 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.704 6.302 6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.027 6.592 7.236 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.357 5.996 5.592 1.00 0.00 H new ATOM 451 N ILE A 31 1.547 2.634 9.004 1.00 0.00 N ATOM 452 CA ILE A 31 2.473 1.628 9.517 1.00 0.00 C ATOM 453 C ILE A 31 3.143 0.788 8.418 1.00 0.00 C ATOM 454 O ILE A 31 4.367 0.654 8.418 1.00 0.00 O ATOM 455 CB ILE A 31 1.799 0.707 10.559 1.00 0.00 C ATOM 456 CG1 ILE A 31 0.558 0.039 9.985 1.00 0.00 C ATOM 457 CG2 ILE A 31 1.444 1.492 11.811 1.00 0.00 C ATOM 458 CD1 ILE A 31 -0.073 -0.965 10.923 1.00 0.00 C ATOM 0 H ILE A 31 0.564 2.429 9.181 1.00 0.00 H new ATOM 0 HA ILE A 31 3.265 2.194 10.007 1.00 0.00 H new ATOM 0 HB ILE A 31 2.511 -0.075 10.823 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.177 0.806 9.738 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.822 -0.462 9.053 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.970 0.828 12.534 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.350 1.914 12.245 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.756 2.297 11.553 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.952 -1.402 10.450 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.646 -1.752 11.151 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.368 -0.465 11.846 1.00 0.00 H new ATOM 470 N SER A 32 2.361 0.221 7.486 1.00 0.00 N ATOM 471 CA SER A 32 2.942 -0.607 6.412 1.00 0.00 C ATOM 472 C SER A 32 2.079 -0.621 5.141 1.00 0.00 C ATOM 473 O SER A 32 0.957 -0.108 5.125 1.00 0.00 O ATOM 474 CB SER A 32 3.142 -2.045 6.912 1.00 0.00 C ATOM 475 OG SER A 32 4.050 -2.091 8.003 1.00 0.00 O ATOM 0 H SER A 32 1.346 0.316 7.451 1.00 0.00 H new ATOM 0 HA SER A 32 3.901 -0.160 6.149 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.183 -2.463 7.217 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.516 -2.666 6.098 1.00 0.00 H new ATOM 0 HG SER A 32 4.156 -3.018 8.301 1.00 0.00 H new ATOM 481 N GLY A 33 2.623 -1.220 4.072 1.00 0.00 N ATOM 482 CA GLY A 33 1.906 -1.310 2.800 1.00 0.00 C ATOM 483 C GLY A 33 2.264 -2.565 2.018 1.00 0.00 C ATOM 484 O GLY A 33 3.438 -2.930 1.937 1.00 0.00 O ATOM 0 H GLY A 33 3.550 -1.645 4.066 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.833 -1.298 2.990 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.133 -0.432 2.196 1.00 0.00 H new ATOM 488 N THR A 34 1.261 -3.232 1.441 1.00 0.00 N ATOM 489 CA THR A 34 1.504 -4.463 0.672 1.00 0.00 C ATOM 490 C THR A 34 0.961 -4.362 -0.757 1.00 0.00 C ATOM 491 O THR A 34 -0.009 -3.644 -1.022 1.00 0.00 O ATOM 492 CB THR A 34 0.879 -5.671 1.381 1.00 0.00 C ATOM 493 OG1 THR A 34 1.398 -5.810 2.692 1.00 0.00 O ATOM 494 CG2 THR A 34 1.122 -6.982 0.664 1.00 0.00 C ATOM 0 H THR A 34 0.283 -2.948 1.488 1.00 0.00 H new ATOM 0 HA THR A 34 2.584 -4.597 0.611 1.00 0.00 H new ATOM 0 HB THR A 34 -0.192 -5.469 1.393 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.985 -6.585 3.127 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.653 -7.793 1.220 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.694 -6.934 -0.337 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.194 -7.164 0.592 1.00 0.00 H new ATOM 502 N CYS A 35 1.597 -5.096 -1.676 1.00 0.00 N ATOM 503 CA CYS A 35 1.186 -5.101 -3.082 1.00 0.00 C ATOM 504 C CYS A 35 0.057 -6.093 -3.340 1.00 0.00 C ATOM 505 O CYS A 35 0.095 -7.231 -2.873 1.00 0.00 O ATOM 506 CB CYS A 35 2.364 -5.438 -4.003 1.00 0.00 C ATOM 507 SG CYS A 35 3.683 -4.183 -4.029 1.00 0.00 S ATOM 0 H CYS A 35 2.398 -5.694 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 35 0.828 -4.095 -3.302 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.792 -6.391 -3.691 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.989 -5.574 -5.017 1.00 0.00 H new ATOM 512 N HIS A 36 -0.924 -5.652 -4.119 1.00 0.00 N ATOM 513 CA HIS A 36 -2.059 -6.489 -4.495 1.00 0.00 C ATOM 514 C HIS A 36 -2.281 -6.421 -6.004 1.00 0.00 C ATOM 515 O HIS A 36 -2.299 -5.328 -6.574 1.00 0.00 O ATOM 516 CB HIS A 36 -3.333 -6.052 -3.768 1.00 0.00 C ATOM 517 CG HIS A 36 -3.347 -6.353 -2.301 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.426 -5.533 -1.229 1.00 0.00 N flip ATOM 519 CD2 HIS A 36 -3.332 -7.631 -1.798 1.00 0.00 C flip ATOM 520 CE1 HIS A 36 -3.473 -6.319 -0.100 1.00 0.00 C flip ATOM 521 NE2 HIS A 36 -3.412 -7.586 -0.478 1.00 0.00 N flip ATOM 0 H HIS A 36 -0.956 -4.709 -4.507 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.832 -7.515 -4.205 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.465 -4.979 -3.907 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.188 -6.541 -4.234 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -3.447 -4.513 -1.253 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.265 -8.533 -2.388 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -3.547 -5.964 0.917 1.00 0.00 H new ATOM 530 N ASN A 37 -2.446 -7.591 -6.633 1.00 0.00 N ATOM 531 CA ASN A 37 -2.669 -7.708 -8.080 1.00 0.00 C ATOM 532 C ASN A 37 -1.687 -6.851 -8.896 1.00 0.00 C ATOM 533 O ASN A 37 -0.701 -7.367 -9.420 1.00 0.00 O ATOM 534 CB ASN A 37 -4.150 -7.424 -8.433 1.00 0.00 C ATOM 535 CG ASN A 37 -4.759 -6.227 -7.714 1.00 0.00 C ATOM 536 OD1 ASN A 37 -4.867 -6.215 -6.491 1.00 0.00 O ATOM 537 ND2 ASN A 37 -5.174 -5.220 -8.469 1.00 0.00 N ATOM 0 H ASN A 37 -2.428 -8.489 -6.150 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.461 -8.739 -8.365 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.228 -7.263 -9.508 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -4.741 -8.310 -8.200 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.600 -4.400 -8.037 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.068 -5.265 -9.482 1.00 0.00 H new ATOM 544 N TRP A 38 -1.938 -5.555 -8.970 1.00 0.00 N ATOM 545 CA TRP A 38 -1.056 -4.629 -9.687 1.00 0.00 C ATOM 546 C TRP A 38 -1.078 -3.252 -9.004 1.00 0.00 C ATOM 547 O TRP A 38 -0.944 -2.222 -9.665 1.00 0.00 O ATOM 548 CB TRP A 38 -1.484 -4.467 -11.162 1.00 0.00 C ATOM 549 CG TRP A 38 -1.954 -5.717 -11.843 1.00 0.00 C ATOM 550 CD1 TRP A 38 -3.100 -6.383 -11.578 1.00 0.00 C ATOM 551 CD2 TRP A 38 -1.304 -6.438 -12.900 1.00 0.00 C ATOM 552 NE1 TRP A 38 -3.226 -7.473 -12.410 1.00 0.00 N ATOM 553 CE2 TRP A 38 -2.130 -7.531 -13.226 1.00 0.00 C ATOM 554 CE3 TRP A 38 -0.109 -6.264 -13.602 1.00 0.00 C ATOM 555 CZ2 TRP A 38 -1.799 -8.445 -14.224 1.00 0.00 C ATOM 556 CZ3 TRP A 38 0.223 -7.174 -14.594 1.00 0.00 C ATOM 557 CH2 TRP A 38 -0.621 -8.252 -14.897 1.00 0.00 C ATOM 0 H TRP A 38 -2.750 -5.111 -8.541 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.049 -5.045 -9.662 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.282 -3.727 -11.210 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.641 -4.064 -11.724 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -3.816 -6.100 -10.820 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -4.007 -8.129 -12.417 1.00 0.00 H new ATOM 0 HE3 TRP A 38 0.545 -5.435 -13.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -2.448 -9.276 -14.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 1.146 -7.051 -15.142 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -0.337 -8.944 -15.676 1.00 0.00 H new ATOM 568 N LYS A 39 -1.285 -3.230 -7.679 1.00 0.00 N ATOM 569 CA LYS A 39 -1.367 -1.964 -6.938 1.00 0.00 C ATOM 570 C LYS A 39 -0.851 -2.080 -5.497 1.00 0.00 C ATOM 571 O LYS A 39 -0.383 -3.141 -5.070 1.00 0.00 O ATOM 572 CB LYS A 39 -2.817 -1.482 -6.924 1.00 0.00 C ATOM 573 CG LYS A 39 -3.356 -1.127 -8.300 1.00 0.00 C ATOM 574 CD LYS A 39 -4.769 -0.577 -8.204 1.00 0.00 C ATOM 575 CE LYS A 39 -5.323 -0.168 -9.556 1.00 0.00 C ATOM 576 NZ LYS A 39 -6.662 0.488 -9.432 1.00 0.00 N ATOM 0 H LYS A 39 -1.398 -4.065 -7.104 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.725 -1.247 -7.449 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.445 -2.259 -6.487 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -2.894 -0.608 -6.277 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.706 -0.389 -8.770 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.348 -2.011 -8.937 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.420 -1.330 -7.760 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.776 0.284 -7.536 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.627 0.515 -10.042 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.406 -1.047 -10.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.008 0.753 -10.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.333 -0.173 -8.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.578 1.341 -8.842 1.00 0.00 H new ATOM 590 N CYS A 40 -0.955 -0.973 -4.747 1.00 0.00 N ATOM 591 CA CYS A 40 -0.518 -0.929 -3.356 1.00 0.00 C ATOM 592 C CYS A 40 -1.646 -0.566 -2.402 1.00 0.00 C ATOM 593 O CYS A 40 -2.341 0.436 -2.592 1.00 0.00 O ATOM 594 CB CYS A 40 0.610 0.076 -3.177 1.00 0.00 C ATOM 595 SG CYS A 40 2.242 -0.559 -3.642 1.00 0.00 S ATOM 0 H CYS A 40 -1.342 -0.094 -5.090 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.172 -1.934 -3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.392 0.962 -3.774 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.638 0.393 -2.135 1.00 0.00 H new ATOM 600 N PHE A 41 -1.793 -1.368 -1.357 1.00 0.00 N ATOM 601 CA PHE A 41 -2.802 -1.131 -0.338 1.00 0.00 C ATOM 602 C PHE A 41 -2.112 -0.889 0.999 1.00 0.00 C ATOM 603 O PHE A 41 -1.135 -1.566 1.334 1.00 0.00 O ATOM 604 CB PHE A 41 -3.766 -2.318 -0.228 1.00 0.00 C ATOM 605 CG PHE A 41 -4.560 -2.612 -1.481 1.00 0.00 C ATOM 606 CD1 PHE A 41 -3.956 -2.647 -2.731 1.00 0.00 C ATOM 607 CD2 PHE A 41 -5.916 -2.875 -1.396 1.00 0.00 C ATOM 608 CE1 PHE A 41 -4.690 -2.937 -3.864 1.00 0.00 C ATOM 609 CE2 PHE A 41 -6.654 -3.163 -2.526 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.040 -3.195 -3.762 1.00 0.00 C ATOM 0 H PHE A 41 -1.220 -2.196 -1.193 1.00 0.00 H new ATOM 0 HA PHE A 41 -3.386 -0.254 -0.617 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.195 -3.207 0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -4.462 -2.128 0.589 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.899 -2.445 -2.818 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.403 -2.855 -0.432 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.207 -2.962 -4.829 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -7.712 -3.363 -2.443 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.616 -3.422 -4.647 1.00 0.00 H new ATOM 620 N CYS A 42 -2.601 0.081 1.753 1.00 0.00 N ATOM 621 CA CYS A 42 -2.006 0.406 3.036 1.00 0.00 C ATOM 622 C CYS A 42 -2.914 -0.066 4.170 1.00 0.00 C ATOM 623 O CYS A 42 -4.107 -0.294 3.965 1.00 0.00 O ATOM 624 CB CYS A 42 -1.776 1.914 3.120 1.00 0.00 C ATOM 625 SG CYS A 42 -0.750 2.611 1.772 1.00 0.00 S ATOM 0 H CYS A 42 -3.405 0.655 1.499 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.047 -0.104 3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.744 2.416 3.117 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.301 2.142 4.074 1.00 0.00 H new ATOM 630 N THR A 43 -2.345 -0.235 5.357 1.00 0.00 N ATOM 631 CA THR A 43 -3.100 -0.715 6.509 1.00 0.00 C ATOM 632 C THR A 43 -3.348 0.411 7.507 1.00 0.00 C ATOM 633 O THR A 43 -2.409 1.074 7.948 1.00 0.00 O ATOM 634 CB THR A 43 -2.320 -1.843 7.180 1.00 0.00 C ATOM 635 OG1 THR A 43 -1.049 -1.383 7.604 1.00 0.00 O ATOM 636 CG2 THR A 43 -2.092 -3.036 6.278 1.00 0.00 C ATOM 0 H THR A 43 -1.361 -0.046 5.548 1.00 0.00 H new ATOM 0 HA THR A 43 -4.068 -1.083 6.169 1.00 0.00 H new ATOM 0 HB THR A 43 -2.935 -2.158 8.023 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.111 -0.439 7.860 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.532 -3.799 6.819 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.053 -3.444 5.965 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.526 -2.725 5.400 1.00 0.00 H new ATOM 644 N GLN A 44 -4.614 0.632 7.851 1.00 0.00 N ATOM 645 CA GLN A 44 -4.968 1.694 8.785 1.00 0.00 C ATOM 646 C GLN A 44 -5.914 1.199 9.879 1.00 0.00 C ATOM 647 O GLN A 44 -6.880 0.481 9.611 1.00 0.00 O ATOM 648 CB GLN A 44 -5.597 2.862 8.016 1.00 0.00 C ATOM 649 CG GLN A 44 -6.016 4.029 8.897 1.00 0.00 C ATOM 650 CD GLN A 44 -6.587 5.188 8.103 1.00 0.00 C ATOM 651 OE1 GLN A 44 -7.564 5.037 7.373 1.00 0.00 O ATOM 652 NE2 GLN A 44 -5.979 6.357 8.240 1.00 0.00 N ATOM 0 H GLN A 44 -5.406 0.094 7.499 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.057 2.031 9.279 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.885 3.219 7.272 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.469 2.498 7.473 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.759 3.686 9.617 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.155 4.375 9.468 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.170 6.442 8.856 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.319 7.172 7.730 1.00 0.00 H new ATOM 661 N ASN A 45 -5.629 1.596 11.116 1.00 0.00 N ATOM 662 CA ASN A 45 -6.453 1.210 12.256 1.00 0.00 C ATOM 663 C ASN A 45 -7.789 1.960 12.237 1.00 0.00 C ATOM 664 O ASN A 45 -7.819 3.182 12.097 1.00 0.00 O ATOM 665 CB ASN A 45 -5.710 1.500 13.562 1.00 0.00 C ATOM 666 CG ASN A 45 -4.426 0.705 13.694 1.00 0.00 C ATOM 667 OD1 ASN A 45 -4.443 -0.523 13.681 1.00 0.00 O ATOM 668 ND2 ASN A 45 -3.305 1.397 13.821 1.00 0.00 N ATOM 0 H ASN A 45 -4.832 2.186 11.354 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.655 0.141 12.189 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.481 2.564 13.616 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.362 1.271 14.405 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.413 0.911 13.913 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.333 2.417 13.827 1.00 0.00 H new ATOM 675 N CYS A 46 -8.890 1.225 12.381 1.00 0.00 N ATOM 676 CA CYS A 46 -10.225 1.830 12.382 1.00 0.00 C ATOM 677 C CYS A 46 -11.195 1.034 13.253 1.00 0.00 C ATOM 678 O CYS A 46 -12.065 1.665 13.886 1.00 0.00 O ATOM 679 CB CYS A 46 -10.774 1.933 10.957 1.00 0.00 C ATOM 680 SG CYS A 46 -10.928 0.351 10.101 1.00 0.00 S ATOM 681 OXT CYS A 46 -11.083 -0.211 13.288 1.00 0.00 O ATOM 0 H CYS A 46 -8.887 0.212 12.498 1.00 0.00 H new ATOM 0 HA CYS A 46 -10.129 2.832 12.800 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.753 2.410 10.992 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -10.122 2.585 10.376 1.00 0.00 H new TER 686 CYS A 46