USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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 Single : A 1 ASP N :NH3+ -168:sc= -0.0256 (180deg=-0.177) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -120:sc= -0.476 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.123 USER MOD Single : A 13 ASN : amide:sc= -0.301 X(o=-0.3,f=-0.025) USER MOD Single : A 20 TYR OH : rot 48:sc= 1.27 USER MOD Single : A 27 LYS NZ :NH3+ 156:sc= -0.558 (180deg=-1.67!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.321 -7.464 10.139 1.00 1.00 N ATOM 2 CA ASP A 1 4.045 -8.468 9.079 1.00 1.00 C ATOM 3 C ASP A 1 2.779 -8.118 8.304 1.00 1.00 C ATOM 4 O ASP A 1 2.672 -8.400 7.110 1.00 1.00 O ATOM 5 CB ASP A 1 3.899 -9.842 9.735 1.00 1.00 C ATOM 6 CG ASP A 1 5.215 -10.592 9.806 1.00 1.00 C ATOM 7 OD1 ASP A 1 6.042 -10.428 8.884 1.00 1.00 O ATOM 8 OD2 ASP A 1 5.419 -11.343 10.783 1.00 1.00 O ATOM 0 H1 ASP A 1 5.281 -7.608 10.512 1.00 1.00 H new ATOM 0 H2 ASP A 1 4.245 -6.507 9.739 1.00 1.00 H new ATOM 0 H3 ASP A 1 3.631 -7.573 10.909 1.00 1.00 H new ATOM 0 HA ASP A 1 4.873 -8.476 8.370 1.00 1.00 H new ATOM 0 HB2 ASP A 1 3.499 -9.720 10.741 1.00 1.00 H new ATOM 0 HB3 ASP A 1 3.176 -10.434 9.174 1.00 1.00 H new ATOM 15 N ASP A 2 1.822 -7.503 8.990 1.00 1.00 N ATOM 16 CA ASP A 2 0.564 -7.114 8.369 1.00 1.00 C ATOM 17 C ASP A 2 0.792 -6.040 7.309 1.00 1.00 C ATOM 18 O ASP A 2 0.702 -6.312 6.113 1.00 1.00 O ATOM 19 CB ASP A 2 -0.411 -6.609 9.435 1.00 1.00 C ATOM 20 CG ASP A 2 -1.708 -6.091 8.844 1.00 1.00 C ATOM 21 OD1 ASP A 2 -2.142 -6.626 7.802 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.291 -5.150 9.424 1.00 1.00 O ATOM 0 H ASP A 2 1.895 -7.263 9.979 1.00 1.00 H new ATOM 0 HA ASP A 2 0.135 -7.988 7.880 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.632 -7.418 10.132 1.00 1.00 H new ATOM 0 HB3 ASP A 2 0.065 -5.814 10.009 1.00 1.00 H new ATOM 27 N CYS A 3 1.089 -4.821 7.767 1.00 1.00 N ATOM 28 CA CYS A 3 1.338 -3.674 6.886 1.00 1.00 C ATOM 29 C CYS A 3 0.320 -3.567 5.754 1.00 1.00 C ATOM 30 O CYS A 3 -0.451 -4.490 5.498 1.00 1.00 O ATOM 31 CB CYS A 3 2.751 -3.703 6.316 1.00 1.00 C ATOM 32 SG CYS A 3 3.349 -5.342 5.788 1.00 1.00 S ATOM 0 H CYS A 3 1.164 -4.600 8.760 1.00 1.00 H new ATOM 0 HA CYS A 3 1.228 -2.788 7.511 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.794 -3.027 5.462 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.436 -3.310 7.068 1.00 1.00 H new ATOM 37 N GLY A 4 0.305 -2.406 5.099 1.00 1.00 N ATOM 38 CA GLY A 4 -0.620 -2.161 4.029 1.00 1.00 C ATOM 39 C GLY A 4 -0.785 -3.333 3.078 1.00 1.00 C ATOM 40 O GLY A 4 -0.014 -4.293 3.116 1.00 1.00 O ATOM 0 H GLY A 4 0.931 -1.627 5.303 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.592 -1.910 4.453 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.285 -1.291 3.464 1.00 1.00 H new ATOM 44 N LYS A 5 -1.788 -3.241 2.217 1.00 1.00 N ATOM 45 CA LYS A 5 -2.063 -4.284 1.236 1.00 1.00 C ATOM 46 C LYS A 5 -2.504 -3.676 -0.090 1.00 1.00 C ATOM 47 O LYS A 5 -2.733 -2.476 -0.185 1.00 1.00 O ATOM 48 CB LYS A 5 -3.139 -5.242 1.744 1.00 1.00 C ATOM 49 CG LYS A 5 -3.013 -5.585 3.207 1.00 1.00 C ATOM 50 CD LYS A 5 -4.315 -6.130 3.769 1.00 1.00 C ATOM 51 CE LYS A 5 -4.354 -7.648 3.715 1.00 1.00 C ATOM 52 NZ LYS A 5 -5.628 -8.192 4.263 1.00 1.00 N ATOM 0 H LYS A 5 -2.430 -2.449 2.177 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.140 -4.843 1.081 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.119 -4.798 1.568 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.097 -6.162 1.161 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.221 -6.322 3.341 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.719 -4.696 3.765 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.434 -5.799 4.801 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.154 -5.723 3.205 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -4.233 -7.978 2.683 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -3.514 -8.053 4.280 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -5.614 -9.230 4.208 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -5.732 -7.899 5.256 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -6.428 -7.826 3.709 1.00 1.00 H new ATOM 66 N LEU A 6 -2.623 -4.515 -1.111 1.00 1.00 N ATOM 67 CA LEU A 6 -3.034 -4.061 -2.440 1.00 1.00 C ATOM 68 C LEU A 6 -4.217 -3.093 -2.371 1.00 1.00 C ATOM 69 O LEU A 6 -5.369 -3.516 -2.278 1.00 1.00 O ATOM 70 CB LEU A 6 -3.399 -5.262 -3.314 1.00 1.00 C ATOM 71 CG LEU A 6 -2.235 -5.876 -4.093 1.00 1.00 C ATOM 72 CD1 LEU A 6 -1.794 -4.946 -5.212 1.00 1.00 C ATOM 73 CD2 LEU A 6 -1.072 -6.183 -3.162 1.00 1.00 C ATOM 0 H LEU A 6 -2.441 -5.517 -1.047 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.192 -3.528 -2.880 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.838 -6.033 -2.680 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.168 -4.955 -4.023 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.574 -6.812 -4.538 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.965 -5.399 -5.756 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.627 -4.778 -5.895 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.474 -3.994 -4.789 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.253 -6.619 -3.734 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.733 -5.262 -2.688 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.395 -6.888 -2.396 1.00 1.00 H new ATOM 85 N PHE A 7 -3.925 -1.789 -2.426 1.00 1.00 N ATOM 86 CA PHE A 7 -4.980 -0.763 -2.377 1.00 1.00 C ATOM 87 C PHE A 7 -5.562 -0.609 -0.973 1.00 1.00 C ATOM 88 O PHE A 7 -6.477 0.187 -0.760 1.00 1.00 O ATOM 89 CB PHE A 7 -6.105 -1.106 -3.360 1.00 1.00 C ATOM 90 CG PHE A 7 -5.616 -1.639 -4.677 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.810 -0.865 -5.496 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.965 -2.913 -5.095 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.360 -1.353 -6.708 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.518 -3.406 -6.306 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.715 -2.625 -7.114 1.00 1.00 C ATOM 0 H PHE A 7 -2.978 -1.419 -2.504 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.520 0.184 -2.659 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.763 -1.844 -2.902 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.703 -0.213 -3.539 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.530 0.130 -5.184 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.593 -3.528 -4.467 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.731 -0.741 -7.337 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.796 -4.401 -6.620 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.365 -3.008 -8.061 1.00 1.00 H new ATOM 105 N SER A 8 -5.036 -1.367 -0.018 1.00 1.00 N ATOM 106 CA SER A 8 -5.516 -1.303 1.355 1.00 1.00 C ATOM 107 C SER A 8 -5.115 0.004 2.020 1.00 1.00 C ATOM 108 O SER A 8 -4.292 0.022 2.935 1.00 1.00 O ATOM 109 CB SER A 8 -4.983 -2.489 2.153 1.00 1.00 C ATOM 110 OG SER A 8 -5.940 -3.533 2.220 1.00 1.00 O ATOM 0 H SER A 8 -4.278 -2.032 -0.170 1.00 1.00 H new ATOM 0 HA SER A 8 -6.605 -1.347 1.335 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.068 -2.860 1.691 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.723 -2.165 3.161 1.00 1.00 H new ATOM 0 HG SER A 8 -6.165 -3.711 3.157 1.00 1.00 H new ATOM 116 N GLY A 9 -5.719 1.091 1.553 1.00 1.00 N ATOM 117 CA GLY A 9 -5.443 2.415 2.100 1.00 1.00 C ATOM 118 C GLY A 9 -4.024 2.574 2.613 1.00 1.00 C ATOM 119 O GLY A 9 -3.085 1.996 2.066 1.00 1.00 O ATOM 0 H GLY A 9 -6.403 1.082 0.797 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.628 3.164 1.330 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.140 2.616 2.914 1.00 1.00 H new ATOM 123 N CYS A 10 -3.877 3.358 3.672 1.00 1.00 N ATOM 124 CA CYS A 10 -2.577 3.597 4.279 1.00 1.00 C ATOM 125 C CYS A 10 -2.722 3.901 5.768 1.00 1.00 C ATOM 126 O CYS A 10 -2.820 5.061 6.169 1.00 1.00 O ATOM 127 CB CYS A 10 -1.861 4.749 3.571 1.00 1.00 C ATOM 128 SG CYS A 10 -0.660 4.212 2.310 1.00 1.00 S ATOM 0 H CYS A 10 -4.649 3.842 4.131 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.979 2.692 4.170 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.605 5.391 3.099 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.344 5.354 4.316 1.00 1.00 H new ATOM 133 N ASP A 11 -2.737 2.849 6.582 1.00 1.00 N ATOM 134 CA ASP A 11 -2.873 2.997 8.028 1.00 1.00 C ATOM 135 C ASP A 11 -1.616 3.608 8.641 1.00 1.00 C ATOM 136 O ASP A 11 -0.675 3.959 7.931 1.00 1.00 O ATOM 137 CB ASP A 11 -3.161 1.640 8.674 1.00 1.00 C ATOM 138 CG ASP A 11 -4.645 1.347 8.766 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.391 2.210 9.275 1.00 1.00 O ATOM 140 OD2 ASP A 11 -5.062 0.254 8.329 1.00 1.00 O ATOM 0 H ASP A 11 -2.656 1.883 6.264 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.708 3.671 8.219 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.674 0.855 8.096 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.726 1.617 9.673 1.00 1.00 H new ATOM 145 N THR A 12 -1.612 3.734 9.965 1.00 1.00 N ATOM 146 CA THR A 12 -0.476 4.304 10.678 1.00 1.00 C ATOM 147 C THR A 12 0.727 3.365 10.641 1.00 1.00 C ATOM 148 O THR A 12 1.590 3.480 9.773 1.00 1.00 O ATOM 149 CB THR A 12 -0.860 4.627 12.127 1.00 1.00 C ATOM 150 OG1 THR A 12 -2.033 3.926 12.506 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.105 6.102 12.366 1.00 1.00 C ATOM 0 H THR A 12 -2.385 3.448 10.566 1.00 1.00 H new ATOM 0 HA THR A 12 -0.195 5.230 10.176 1.00 1.00 H new ATOM 0 HB THR A 12 -0.006 4.316 12.728 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.259 4.145 13.434 1.00 1.00 H new ATOM 0 HG21 THR A 12 -1.373 6.262 13.411 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.200 6.664 12.133 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.919 6.444 11.727 1.00 1.00 H new ATOM 159 N ASN A 13 0.775 2.439 11.589 1.00 1.00 N ATOM 160 CA ASN A 13 1.870 1.477 11.671 1.00 1.00 C ATOM 161 C ASN A 13 1.990 0.680 10.376 1.00 1.00 C ATOM 162 O ASN A 13 3.057 0.623 9.765 1.00 1.00 O ATOM 163 CB ASN A 13 1.656 0.528 12.851 1.00 1.00 C ATOM 164 CG ASN A 13 2.956 -0.063 13.361 1.00 1.00 C ATOM 165 OD1 ASN A 13 3.097 -1.281 13.469 1.00 1.00 O ATOM 166 ND2 ASN A 13 3.914 0.800 13.678 1.00 1.00 N ATOM 0 H ASN A 13 0.067 2.332 12.315 1.00 1.00 H new ATOM 0 HA ASN A 13 2.797 2.030 11.824 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.162 1.065 13.661 1.00 1.00 H new ATOM 0 HB3 ASN A 13 0.987 -0.278 12.549 1.00 1.00 H new ATOM 0 HD21 ASN A 13 4.811 0.461 14.027 1.00 1.00 H new ATOM 0 HD22 ASN A 13 3.753 1.802 13.573 1.00 1.00 H new ATOM 173 N ALA A 14 0.882 0.074 9.960 1.00 1.00 N ATOM 174 CA ALA A 14 0.840 -0.715 8.735 1.00 1.00 C ATOM 175 C ALA A 14 0.927 0.169 7.490 1.00 1.00 C ATOM 176 O ALA A 14 0.401 -0.192 6.435 1.00 1.00 O ATOM 177 CB ALA A 14 -0.431 -1.550 8.699 1.00 1.00 C ATOM 0 H ALA A 14 -0.006 0.116 10.459 1.00 1.00 H new ATOM 0 HA ALA A 14 1.708 -1.375 8.732 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.455 -2.137 7.781 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.450 -2.220 9.558 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.300 -0.892 8.732 1.00 1.00 H new ATOM 183 N ASP A 15 1.581 1.326 7.637 1.00 1.00 N ATOM 184 CA ASP A 15 1.751 2.312 6.566 1.00 1.00 C ATOM 185 C ASP A 15 2.386 1.712 5.316 1.00 1.00 C ATOM 186 O ASP A 15 3.391 2.209 4.807 1.00 1.00 O ATOM 187 CB ASP A 15 2.597 3.487 7.071 1.00 1.00 C ATOM 188 CG ASP A 15 1.804 4.777 7.158 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.928 4.995 6.295 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.060 5.569 8.089 1.00 1.00 O ATOM 0 H ASP A 15 2.013 1.607 8.517 1.00 1.00 H new ATOM 0 HA ASP A 15 0.757 2.662 6.286 1.00 1.00 H new ATOM 0 HB2 ASP A 15 3.000 3.245 8.054 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.448 3.631 6.405 1.00 1.00 H new ATOM 195 N CYS A 16 1.772 0.661 4.821 1.00 1.00 N ATOM 196 CA CYS A 16 2.233 -0.012 3.618 1.00 1.00 C ATOM 197 C CYS A 16 3.652 -0.533 3.758 1.00 1.00 C ATOM 198 O CYS A 16 4.600 0.226 3.957 1.00 1.00 O ATOM 199 CB CYS A 16 2.148 0.931 2.428 1.00 1.00 C ATOM 200 SG CYS A 16 1.296 0.232 0.981 1.00 1.00 S ATOM 0 H CYS A 16 0.939 0.245 5.238 1.00 1.00 H new ATOM 0 HA CYS A 16 1.581 -0.871 3.459 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.631 1.840 2.736 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.157 1.221 2.136 1.00 1.00 H new ATOM 205 N CYS A 17 3.775 -1.839 3.633 1.00 1.00 N ATOM 206 CA CYS A 17 5.070 -2.508 3.722 1.00 1.00 C ATOM 207 C CYS A 17 6.028 -1.981 2.658 1.00 1.00 C ATOM 208 O CYS A 17 5.638 -1.217 1.775 1.00 1.00 O ATOM 209 CB CYS A 17 4.908 -4.020 3.560 1.00 1.00 C ATOM 210 SG CYS A 17 5.213 -4.968 5.084 1.00 1.00 S ATOM 0 H CYS A 17 2.990 -2.469 3.468 1.00 1.00 H new ATOM 0 HA CYS A 17 5.486 -2.297 4.707 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.898 -4.231 3.210 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.592 -4.367 2.786 1.00 1.00 H new ATOM 215 N GLU A 18 7.285 -2.395 2.757 1.00 1.00 N ATOM 216 CA GLU A 18 8.318 -1.973 1.818 1.00 1.00 C ATOM 217 C GLU A 18 8.132 -2.601 0.432 1.00 1.00 C ATOM 218 O GLU A 18 9.024 -3.287 -0.067 1.00 1.00 O ATOM 219 CB GLU A 18 9.700 -2.328 2.371 1.00 1.00 C ATOM 220 CG GLU A 18 9.962 -3.824 2.447 1.00 1.00 C ATOM 221 CD GLU A 18 10.850 -4.201 3.616 1.00 1.00 C ATOM 222 OE1 GLU A 18 11.761 -3.414 3.948 1.00 1.00 O ATOM 223 OE2 GLU A 18 10.635 -5.284 4.200 1.00 1.00 O ATOM 0 H GLU A 18 7.616 -3.028 3.485 1.00 1.00 H new ATOM 0 HA GLU A 18 8.233 -0.893 1.701 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.462 -1.866 1.744 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.804 -1.899 3.367 1.00 1.00 H new ATOM 0 HG2 GLU A 18 9.012 -4.352 2.532 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.429 -4.155 1.519 1.00 1.00 H new ATOM 230 N GLY A 19 6.983 -2.358 -0.194 1.00 1.00 N ATOM 231 CA GLY A 19 6.734 -2.905 -1.514 1.00 1.00 C ATOM 232 C GLY A 19 5.835 -2.007 -2.335 1.00 1.00 C ATOM 233 O GLY A 19 6.265 -1.413 -3.324 1.00 1.00 O ATOM 0 H GLY A 19 6.224 -1.794 0.189 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.682 -3.044 -2.034 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.275 -3.889 -1.419 1.00 1.00 H new ATOM 237 N TYR A 20 4.584 -1.906 -1.913 1.00 1.00 N ATOM 238 CA TYR A 20 3.606 -1.076 -2.593 1.00 1.00 C ATOM 239 C TYR A 20 3.701 0.374 -2.121 1.00 1.00 C ATOM 240 O TYR A 20 4.183 0.650 -1.022 1.00 1.00 O ATOM 241 CB TYR A 20 2.183 -1.613 -2.385 1.00 1.00 C ATOM 242 CG TYR A 20 2.023 -2.673 -1.309 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.506 -2.484 -0.021 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.375 -3.870 -1.595 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.351 -3.457 0.949 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.215 -4.845 -0.630 1.00 1.00 C ATOM 247 CZ TYR A 20 1.704 -4.634 0.640 1.00 1.00 C ATOM 248 OH TYR A 20 1.547 -5.602 1.604 1.00 1.00 O ATOM 0 H TYR A 20 4.221 -2.394 -1.094 1.00 1.00 H new ATOM 0 HA TYR A 20 3.829 -1.108 -3.659 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.531 -0.774 -2.141 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.830 -2.026 -3.330 1.00 1.00 H new ATOM 0 HD1 TYR A 20 3.011 -1.562 0.227 1.00 1.00 H new ATOM 0 HD2 TYR A 20 0.990 -4.040 -2.590 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.736 -3.295 1.945 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.709 -5.768 -0.870 1.00 1.00 H new ATOM 0 HH TYR A 20 1.203 -5.193 2.425 1.00 1.00 H new ATOM 258 N VAL A 21 3.243 1.296 -2.963 1.00 1.00 N ATOM 259 CA VAL A 21 3.280 2.719 -2.641 1.00 1.00 C ATOM 260 C VAL A 21 2.245 3.073 -1.580 1.00 1.00 C ATOM 261 O VAL A 21 1.518 2.206 -1.099 1.00 1.00 O ATOM 262 CB VAL A 21 3.032 3.584 -3.890 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.137 3.372 -4.914 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.670 3.276 -4.494 1.00 1.00 C ATOM 0 H VAL A 21 2.841 1.082 -3.876 1.00 1.00 H new ATOM 0 HA VAL A 21 4.277 2.927 -2.254 1.00 1.00 H new ATOM 0 HB VAL A 21 3.041 4.632 -3.590 1.00 1.00 H new ATOM 0 HG11 VAL A 21 3.945 3.991 -5.790 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.096 3.649 -4.477 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.163 2.323 -5.210 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.514 3.898 -5.376 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.628 2.225 -4.779 1.00 1.00 H new ATOM 0 HG23 VAL A 21 0.891 3.485 -3.761 1.00 1.00 H new ATOM 274 N CYS A 22 2.181 4.352 -1.213 1.00 1.00 N ATOM 275 CA CYS A 22 1.230 4.799 -0.201 1.00 1.00 C ATOM 276 C CYS A 22 0.401 5.982 -0.688 1.00 1.00 C ATOM 277 O CYS A 22 -0.061 6.801 0.106 1.00 1.00 O ATOM 278 CB CYS A 22 1.964 5.160 1.094 1.00 1.00 C ATOM 279 SG CYS A 22 0.871 5.531 2.507 1.00 1.00 S ATOM 0 H CYS A 22 2.771 5.090 -1.598 1.00 1.00 H new ATOM 0 HA CYS A 22 0.544 3.975 -0.005 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.621 4.334 1.366 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.600 6.025 0.907 1.00 1.00 H new ATOM 284 N ARG A 23 0.196 6.053 -1.993 1.00 1.00 N ATOM 285 CA ARG A 23 -0.601 7.121 -2.578 1.00 1.00 C ATOM 286 C ARG A 23 -2.076 6.930 -2.214 1.00 1.00 C ATOM 287 O ARG A 23 -2.389 6.547 -1.086 1.00 1.00 O ATOM 288 CB ARG A 23 -0.404 7.157 -4.090 1.00 1.00 C ATOM 289 CG ARG A 23 1.056 7.219 -4.499 1.00 1.00 C ATOM 290 CD ARG A 23 1.415 6.085 -5.431 1.00 1.00 C ATOM 291 NE ARG A 23 1.573 6.541 -6.807 1.00 1.00 N ATOM 292 CZ ARG A 23 0.600 6.524 -7.717 1.00 1.00 C ATOM 293 NH1 ARG A 23 -0.614 6.087 -7.400 1.00 1.00 N ATOM 294 NH2 ARG A 23 0.839 6.953 -8.948 1.00 1.00 N ATOM 0 H ARG A 23 0.569 5.385 -2.667 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.272 8.079 -2.175 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.861 6.271 -4.531 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.926 8.022 -4.498 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.259 8.172 -4.988 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.687 7.176 -3.611 1.00 1.00 H new ATOM 0 HD2 ARG A 23 2.341 5.618 -5.095 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.639 5.321 -5.389 1.00 1.00 H new ATOM 0 HE ARG A 23 2.486 6.895 -7.091 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -0.807 5.761 -6.453 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -1.353 6.078 -8.103 1.00 1.00 H new ATOM 0 HH21 ARG A 23 1.767 7.296 -9.198 1.00 1.00 H new ATOM 0 HH22 ARG A 23 0.095 6.941 -9.646 1.00 1.00 H new ATOM 308 N LEU A 24 -2.984 7.175 -3.160 1.00 1.00 N ATOM 309 CA LEU A 24 -4.410 6.999 -2.902 1.00 1.00 C ATOM 310 C LEU A 24 -4.684 5.597 -2.361 1.00 1.00 C ATOM 311 O LEU A 24 -5.657 5.374 -1.640 1.00 1.00 O ATOM 312 CB LEU A 24 -5.217 7.235 -4.180 1.00 1.00 C ATOM 313 CG LEU A 24 -4.876 8.522 -4.934 1.00 1.00 C ATOM 314 CD1 LEU A 24 -3.920 8.233 -6.081 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.142 9.191 -5.450 1.00 1.00 C ATOM 0 H LEU A 24 -2.758 7.493 -4.103 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.717 7.730 -2.154 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.064 6.389 -4.849 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.276 7.252 -3.924 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.384 9.205 -4.241 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.689 9.161 -6.605 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.000 7.800 -5.688 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.384 7.531 -6.773 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.879 10.105 -5.983 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.662 8.513 -6.126 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -6.792 9.436 -4.610 1.00 1.00 H new ATOM 327 N TRP A 25 -3.807 4.659 -2.712 1.00 1.00 N ATOM 328 CA TRP A 25 -3.930 3.276 -2.265 1.00 1.00 C ATOM 329 C TRP A 25 -2.567 2.654 -2.053 1.00 1.00 C ATOM 330 O TRP A 25 -1.537 3.227 -2.408 1.00 1.00 O ATOM 331 CB TRP A 25 -4.672 2.411 -3.292 1.00 1.00 C ATOM 332 CG TRP A 25 -4.696 2.977 -4.679 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.723 2.829 -5.620 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.727 3.765 -5.286 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.079 3.466 -6.780 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.306 4.054 -6.601 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.962 4.253 -4.850 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.079 4.808 -7.480 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.727 5.002 -5.725 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.283 5.273 -7.026 1.00 1.00 C ATOM 0 H TRP A 25 -2.999 4.835 -3.309 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.491 3.306 -1.331 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.206 1.426 -3.323 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.698 2.268 -2.954 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -2.801 2.286 -5.473 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.524 3.498 -7.635 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.312 4.049 -3.849 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.740 5.018 -8.484 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.683 5.385 -5.400 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.904 5.862 -7.685 1.00 1.00 H new ATOM 351 N CYS A 26 -2.584 1.446 -1.519 1.00 1.00 N ATOM 352 CA CYS A 26 -1.372 0.693 -1.305 1.00 1.00 C ATOM 353 C CYS A 26 -1.104 -0.146 -2.547 1.00 1.00 C ATOM 354 O CYS A 26 -1.093 -1.377 -2.502 1.00 1.00 O ATOM 355 CB CYS A 26 -1.505 -0.187 -0.071 1.00 1.00 C ATOM 356 SG CYS A 26 -0.672 0.472 1.408 1.00 1.00 S ATOM 0 H CYS A 26 -3.435 0.966 -1.225 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.535 1.370 -1.135 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.563 -0.323 0.152 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.097 -1.173 -0.295 1.00 1.00 H new ATOM 361 N LYS A 27 -0.945 0.553 -3.665 1.00 1.00 N ATOM 362 CA LYS A 27 -0.709 -0.066 -4.966 1.00 1.00 C ATOM 363 C LYS A 27 0.699 -0.647 -5.062 1.00 1.00 C ATOM 364 O LYS A 27 1.650 -0.095 -4.512 1.00 1.00 O ATOM 365 CB LYS A 27 -0.967 0.967 -6.079 1.00 1.00 C ATOM 366 CG LYS A 27 -0.050 0.868 -7.291 1.00 1.00 C ATOM 367 CD LYS A 27 1.000 1.968 -7.285 1.00 1.00 C ATOM 368 CE LYS A 27 1.638 2.144 -8.654 1.00 1.00 C ATOM 369 NZ LYS A 27 0.626 2.135 -9.747 1.00 1.00 N ATOM 0 H LYS A 27 -0.976 1.572 -3.695 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.401 -0.899 -5.089 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.998 0.862 -6.416 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -0.871 1.966 -5.653 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.441 -0.105 -7.299 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.643 0.934 -8.204 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.542 2.907 -6.974 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.771 1.731 -6.552 1.00 1.00 H new ATOM 0 HE2 LYS A 27 2.190 3.084 -8.679 1.00 1.00 H new ATOM 0 HE3 LYS A 27 2.361 1.346 -8.822 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 1.003 2.642 -10.573 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.411 1.153 -10.013 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.243 2.604 -9.420 1.00 1.00 H new ATOM 383 N LEU A 28 0.824 -1.751 -5.791 1.00 1.00 N ATOM 384 CA LEU A 28 2.113 -2.399 -5.991 1.00 1.00 C ATOM 385 C LEU A 28 3.010 -1.557 -6.884 1.00 1.00 C ATOM 386 O LEU A 28 2.555 -0.657 -7.587 1.00 1.00 O ATOM 387 CB LEU A 28 1.918 -3.789 -6.601 1.00 1.00 C ATOM 388 CG LEU A 28 2.411 -4.949 -5.733 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.251 -5.585 -4.982 1.00 1.00 C ATOM 390 CD2 LEU A 28 3.130 -5.985 -6.583 1.00 1.00 C ATOM 0 H LEU A 28 0.044 -2.217 -6.255 1.00 1.00 H new ATOM 0 HA LEU A 28 2.596 -2.503 -5.020 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.857 -3.934 -6.807 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.437 -3.825 -7.559 1.00 1.00 H new ATOM 0 HG LEU A 28 3.118 -4.555 -5.003 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.621 -6.408 -4.370 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.780 -4.840 -4.341 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.520 -5.964 -5.696 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.473 -6.802 -5.948 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.447 -6.374 -7.338 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.986 -5.522 -7.073 1.00 1.00 H new ATOM 402 N ASP A 29 4.291 -1.863 -6.835 1.00 1.00 N ATOM 403 CA ASP A 29 5.287 -1.153 -7.627 1.00 1.00 C ATOM 404 C ASP A 29 5.075 -1.404 -9.118 1.00 1.00 C ATOM 405 O ASP A 29 5.841 -2.129 -9.754 1.00 1.00 O ATOM 406 CB ASP A 29 6.697 -1.581 -7.211 1.00 1.00 C ATOM 407 CG ASP A 29 7.478 -0.451 -6.568 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.549 0.640 -7.172 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.019 -0.658 -5.461 1.00 1.00 O ATOM 0 H ASP A 29 4.674 -2.606 -6.250 1.00 1.00 H new ATOM 0 HA ASP A 29 5.174 -0.085 -7.442 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.629 -2.415 -6.513 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.238 -1.941 -8.086 1.00 1.00 H new ATOM 414 N TRP A 30 4.026 -0.800 -9.669 1.00 1.00 N ATOM 415 CA TRP A 30 3.704 -0.954 -11.085 1.00 1.00 C ATOM 416 C TRP A 30 4.921 -0.662 -11.960 1.00 1.00 C ATOM 417 O TRP A 30 5.524 -1.627 -12.475 1.00 1.00 O ATOM 418 CB TRP A 30 2.550 -0.024 -11.467 1.00 1.00 C ATOM 419 CG TRP A 30 1.290 -0.753 -11.823 1.00 1.00 C ATOM 420 CD1 TRP A 30 0.860 -1.080 -13.076 1.00 1.00 C ATOM 421 CD2 TRP A 30 0.295 -1.242 -10.915 1.00 1.00 C ATOM 422 NE1 TRP A 30 -0.340 -1.744 -13.004 1.00 1.00 N ATOM 423 CE2 TRP A 30 -0.708 -1.857 -11.690 1.00 1.00 C ATOM 424 CE3 TRP A 30 0.153 -1.223 -9.524 1.00 1.00 C ATOM 425 CZ2 TRP A 30 -1.834 -2.445 -11.120 1.00 1.00 C ATOM 426 CZ3 TRP A 30 -0.965 -1.807 -8.960 1.00 1.00 C ATOM 427 CH2 TRP A 30 -1.946 -2.411 -9.757 1.00 1.00 C ATOM 428 OXT TRP A 30 5.260 0.529 -12.122 1.00 1.00 O ATOM 0 H TRP A 30 3.383 -0.198 -9.155 1.00 1.00 H new ATOM 0 HA TRP A 30 3.403 -1.988 -11.253 1.00 1.00 H new ATOM 0 HB2 TRP A 30 2.347 0.652 -10.636 1.00 1.00 H new ATOM 0 HB3 TRP A 30 2.855 0.593 -12.312 1.00 1.00 H new ATOM 0 HD1 TRP A 30 1.386 -0.850 -13.991 1.00 1.00 H new ATOM 0 HE1 TRP A 30 -0.871 -2.096 -13.800 1.00 1.00 H new ATOM 0 HE3 TRP A 30 0.904 -0.760 -8.901 1.00 1.00 H new ATOM 0 HZ2 TRP A 30 -2.592 -2.911 -11.732 1.00 1.00 H new ATOM 0 HZ3 TRP A 30 -1.085 -1.798 -7.887 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.808 -2.859 -9.286 1.00 1.00 H new TER 439 TRP A 30