USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 308 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 5 THR OG1 : rot 114:sc= 1.03 USER MOD Set 1.2: A 32 SER OG : rot -35:sc= 0.924 USER MOD Single : A 1 LEU N :NH3+ -114:sc= 0.0376 (180deg=-0.0358) USER MOD Single : A 6 SER OG : rot 180:sc= -0.396 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.652 X(o=-0.65,f=-0.38) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.108 USER MOD Single : A 18 SER OG : rot 11:sc= 1.1 USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= 0.763 (180deg=0.638) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= -0.0123 (180deg=-0.19) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 70:sc= -0.21 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.295 3.786 -7.447 1.00 0.00 N ATOM 2 CA LEU A 1 -12.240 2.852 -6.998 1.00 0.00 C ATOM 3 C LEU A 1 -12.703 2.088 -5.766 1.00 0.00 C ATOM 4 O LEU A 1 -13.536 2.589 -5.010 1.00 0.00 O ATOM 5 CB LEU A 1 -10.942 3.614 -6.698 1.00 0.00 C ATOM 6 CG LEU A 1 -10.259 4.247 -7.912 1.00 0.00 C ATOM 7 CD1 LEU A 1 -9.029 5.031 -7.481 1.00 0.00 C ATOM 8 CD2 LEU A 1 -9.878 3.184 -8.932 1.00 0.00 C ATOM 0 H1 LEU A 1 -13.651 3.486 -8.377 1.00 0.00 H new ATOM 0 H2 LEU A 1 -14.076 3.784 -6.760 1.00 0.00 H new ATOM 0 H3 LEU A 1 -12.901 4.746 -7.520 1.00 0.00 H new ATOM 0 HA LEU A 1 -12.044 2.138 -7.798 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -11.160 4.399 -5.974 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.240 2.929 -6.223 1.00 0.00 H new ATOM 0 HG LEU A 1 -10.964 4.934 -8.380 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -8.555 5.475 -8.357 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -9.324 5.820 -6.789 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -8.325 4.361 -6.988 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -9.394 3.657 -9.787 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -9.192 2.471 -8.475 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -10.775 2.662 -9.266 1.00 0.00 H new ATOM 22 N PRO A 2 -12.170 0.859 -5.576 1.00 0.00 N ATOM 23 CA PRO A 2 -12.480 -0.037 -4.458 1.00 0.00 C ATOM 24 C PRO A 2 -12.942 0.661 -3.176 1.00 0.00 C ATOM 25 O PRO A 2 -14.139 0.741 -2.903 1.00 0.00 O ATOM 26 CB PRO A 2 -11.135 -0.705 -4.237 1.00 0.00 C ATOM 27 CG PRO A 2 -10.539 -0.831 -5.602 1.00 0.00 C ATOM 28 CD PRO A 2 -11.197 0.214 -6.475 1.00 0.00 C ATOM 0 HA PRO A 2 -13.317 -0.696 -4.690 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.500 -0.108 -3.582 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.251 -1.681 -3.765 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.460 -0.679 -5.566 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.707 -1.830 -6.005 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.470 0.930 -6.859 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.687 -0.236 -7.338 1.00 0.00 H new ATOM 36 N ARG A 3 -11.992 1.159 -2.387 1.00 0.00 N ATOM 37 CA ARG A 3 -12.325 1.823 -1.135 1.00 0.00 C ATOM 38 C ARG A 3 -11.171 2.685 -0.625 1.00 0.00 C ATOM 39 O ARG A 3 -11.357 3.863 -0.324 1.00 0.00 O ATOM 40 CB ARG A 3 -12.759 0.803 -0.068 1.00 0.00 C ATOM 41 CG ARG A 3 -11.758 -0.305 0.219 1.00 0.00 C ATOM 42 CD ARG A 3 -12.158 -1.092 1.456 1.00 0.00 C ATOM 43 NE ARG A 3 -11.999 -0.298 2.671 1.00 0.00 N ATOM 44 CZ ARG A 3 -12.820 -0.342 3.717 1.00 0.00 C ATOM 45 NH1 ARG A 3 -13.919 -1.086 3.678 1.00 0.00 N ATOM 46 NH2 ARG A 3 -12.557 0.385 4.793 1.00 0.00 N ATOM 0 H ARG A 3 -10.994 1.115 -2.593 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.165 2.488 -1.335 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.960 1.337 0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.698 0.349 -0.384 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.696 -0.975 -0.638 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.766 0.124 0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -13.195 -1.414 1.364 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.550 -1.994 1.527 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.201 0.336 2.721 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.138 -1.628 2.843 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.544 -1.115 4.484 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.727 0.977 4.818 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.185 0.353 5.596 1.00 0.00 H new ATOM 60 N ASP A 4 -9.980 2.104 -0.544 1.00 0.00 N ATOM 61 CA ASP A 4 -8.831 2.789 0.034 1.00 0.00 C ATOM 62 C ASP A 4 -7.783 3.111 -1.022 1.00 0.00 C ATOM 63 O ASP A 4 -6.742 3.691 -0.715 1.00 0.00 O ATOM 64 CB ASP A 4 -8.208 1.934 1.137 1.00 0.00 C ATOM 65 CG ASP A 4 -8.968 2.013 2.446 1.00 0.00 C ATOM 66 OD1 ASP A 4 -8.454 2.625 3.408 1.00 0.00 O ATOM 67 OD2 ASP A 4 -10.088 1.472 2.522 1.00 0.00 O ATOM 0 H ASP A 4 -9.785 1.158 -0.872 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.185 3.729 0.458 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.170 0.896 0.807 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.179 2.254 1.300 1.00 0.00 H new ATOM 72 N THR A 5 -8.052 2.722 -2.263 1.00 0.00 N ATOM 73 CA THR A 5 -7.169 3.044 -3.377 1.00 0.00 C ATOM 74 C THR A 5 -6.905 4.547 -3.453 1.00 0.00 C ATOM 75 O THR A 5 -5.755 4.989 -3.441 1.00 0.00 O ATOM 76 CB THR A 5 -7.789 2.587 -4.703 1.00 0.00 C ATOM 77 OG1 THR A 5 -8.406 1.307 -4.526 1.00 0.00 O ATOM 78 CG2 THR A 5 -6.731 2.516 -5.794 1.00 0.00 C ATOM 0 H THR A 5 -8.877 2.182 -2.523 1.00 0.00 H new ATOM 0 HA THR A 5 -6.227 2.521 -3.208 1.00 0.00 H new ATOM 0 HB THR A 5 -8.543 3.312 -5.009 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.376 1.393 -4.637 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.191 2.190 -6.727 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.286 3.501 -5.934 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.956 1.806 -5.504 1.00 0.00 H new ATOM 86 N SER A 6 -7.984 5.320 -3.508 1.00 0.00 N ATOM 87 CA SER A 6 -7.895 6.771 -3.602 1.00 0.00 C ATOM 88 C SER A 6 -7.195 7.346 -2.375 1.00 0.00 C ATOM 89 O SER A 6 -6.518 8.371 -2.448 1.00 0.00 O ATOM 90 CB SER A 6 -9.298 7.363 -3.732 1.00 0.00 C ATOM 91 OG SER A 6 -10.054 6.661 -4.707 1.00 0.00 O ATOM 0 H SER A 6 -8.938 4.961 -3.489 1.00 0.00 H new ATOM 0 HA SER A 6 -7.310 7.032 -4.484 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.807 7.318 -2.769 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.229 8.415 -4.007 1.00 0.00 H new ATOM 0 HG SER A 6 -10.949 7.055 -4.773 1.00 0.00 H new ATOM 97 N ARG A 7 -7.364 6.669 -1.249 1.00 0.00 N ATOM 98 CA ARG A 7 -6.705 7.053 -0.014 1.00 0.00 C ATOM 99 C ARG A 7 -5.197 6.906 -0.156 1.00 0.00 C ATOM 100 O ARG A 7 -4.447 7.837 0.119 1.00 0.00 O ATOM 101 CB ARG A 7 -7.224 6.182 1.131 1.00 0.00 C ATOM 102 CG ARG A 7 -6.505 6.384 2.453 1.00 0.00 C ATOM 103 CD ARG A 7 -7.049 5.431 3.503 1.00 0.00 C ATOM 104 NE ARG A 7 -6.381 5.576 4.791 1.00 0.00 N ATOM 105 CZ ARG A 7 -6.374 4.632 5.730 1.00 0.00 C ATOM 106 NH1 ARG A 7 -6.978 3.467 5.515 1.00 0.00 N ATOM 107 NH2 ARG A 7 -5.759 4.855 6.885 1.00 0.00 N ATOM 0 H ARG A 7 -7.958 5.844 -1.168 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.927 8.097 0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.285 6.387 1.274 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.138 5.135 0.842 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.436 6.218 2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.629 7.414 2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -8.117 5.607 3.630 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.935 4.405 3.152 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.891 6.450 4.984 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.450 3.293 4.627 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.970 2.747 6.238 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.294 5.747 7.051 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -5.752 4.134 7.606 1.00 0.00 H new ATOM 121 N CYS A 8 -4.768 5.742 -0.625 1.00 0.00 N ATOM 122 CA CYS A 8 -3.350 5.446 -0.777 1.00 0.00 C ATOM 123 C CYS A 8 -2.688 6.362 -1.800 1.00 0.00 C ATOM 124 O CYS A 8 -1.582 6.858 -1.582 1.00 0.00 O ATOM 125 CB CYS A 8 -3.168 3.991 -1.199 1.00 0.00 C ATOM 126 SG CYS A 8 -1.439 3.532 -1.556 1.00 0.00 S ATOM 0 H CYS A 8 -5.387 4.982 -0.909 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.870 5.617 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.549 3.344 -0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.774 3.802 -2.085 1.00 0.00 H new ATOM 131 N VAL A 9 -3.377 6.615 -2.904 1.00 0.00 N ATOM 132 CA VAL A 9 -2.826 7.455 -3.958 1.00 0.00 C ATOM 133 C VAL A 9 -2.970 8.934 -3.588 1.00 0.00 C ATOM 134 O VAL A 9 -2.444 9.819 -4.261 1.00 0.00 O ATOM 135 CB VAL A 9 -3.493 7.150 -5.326 1.00 0.00 C ATOM 136 CG1 VAL A 9 -4.979 7.451 -5.300 1.00 0.00 C ATOM 137 CG2 VAL A 9 -2.808 7.904 -6.454 1.00 0.00 C ATOM 0 H VAL A 9 -4.312 6.254 -3.092 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.764 7.229 -4.057 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.374 6.083 -5.513 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.413 7.226 -6.274 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.461 6.839 -4.538 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.133 8.505 -5.069 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.298 7.669 -7.399 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.874 8.976 -6.268 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.760 7.608 -6.506 1.00 0.00 H new ATOM 147 N GLY A 10 -3.686 9.193 -2.504 1.00 0.00 N ATOM 148 CA GLY A 10 -3.685 10.518 -1.916 1.00 0.00 C ATOM 149 C GLY A 10 -2.338 10.815 -1.290 1.00 0.00 C ATOM 150 O GLY A 10 -1.973 11.969 -1.062 1.00 0.00 O ATOM 0 H GLY A 10 -4.268 8.509 -2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.911 11.262 -2.680 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.468 10.589 -1.161 1.00 0.00 H new ATOM 154 N TYR A 11 -1.606 9.748 -1.012 1.00 0.00 N ATOM 155 CA TYR A 11 -0.238 9.841 -0.549 1.00 0.00 C ATOM 156 C TYR A 11 0.700 9.704 -1.749 1.00 0.00 C ATOM 157 O TYR A 11 0.552 10.425 -2.735 1.00 0.00 O ATOM 158 CB TYR A 11 0.038 8.756 0.502 1.00 0.00 C ATOM 159 CG TYR A 11 -0.779 8.921 1.764 1.00 0.00 C ATOM 160 CD1 TYR A 11 -2.098 8.495 1.825 1.00 0.00 C ATOM 161 CD2 TYR A 11 -0.228 9.506 2.894 1.00 0.00 C ATOM 162 CE1 TYR A 11 -2.846 8.651 2.975 1.00 0.00 C ATOM 163 CE2 TYR A 11 -0.968 9.664 4.049 1.00 0.00 C ATOM 164 CZ TYR A 11 -2.276 9.234 4.085 1.00 0.00 C ATOM 165 OH TYR A 11 -3.018 9.387 5.235 1.00 0.00 O ATOM 0 H TYR A 11 -1.949 8.792 -1.103 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.067 10.808 -0.077 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.171 7.778 0.068 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.097 8.771 0.759 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.547 8.033 0.958 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.798 9.844 2.870 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.873 8.318 3.004 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.523 10.123 4.920 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.468 9.814 5.925 1.00 0.00 H new ATOM 175 N HIS A 12 1.639 8.769 -1.684 1.00 0.00 N ATOM 176 CA HIS A 12 2.637 8.594 -2.741 1.00 0.00 C ATOM 177 C HIS A 12 3.158 7.167 -2.711 1.00 0.00 C ATOM 178 O HIS A 12 3.950 6.818 -1.839 1.00 0.00 O ATOM 179 CB HIS A 12 3.842 9.539 -2.554 1.00 0.00 C ATOM 180 CG HIS A 12 3.522 11.003 -2.533 1.00 0.00 C ATOM 181 ND1 HIS A 12 3.585 11.810 -3.645 1.00 0.00 N ATOM 182 CD2 HIS A 12 3.146 11.804 -1.511 1.00 0.00 C ATOM 183 CE1 HIS A 12 3.258 13.043 -3.309 1.00 0.00 C ATOM 184 NE2 HIS A 12 2.985 13.069 -2.017 1.00 0.00 N ATOM 0 H HIS A 12 1.734 8.115 -0.907 1.00 0.00 H new ATOM 0 HA HIS A 12 2.151 8.822 -3.690 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.341 9.281 -1.620 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.554 9.353 -3.358 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.999 11.503 -0.484 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.220 13.890 -3.978 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.702 13.892 -1.485 1.00 0.00 H new ATOM 193 N GLY A 13 2.748 6.354 -3.668 1.00 0.00 N ATOM 194 CA GLY A 13 3.196 4.976 -3.698 1.00 0.00 C ATOM 195 C GLY A 13 2.376 4.136 -4.646 1.00 0.00 C ATOM 196 O GLY A 13 2.106 4.560 -5.773 1.00 0.00 O ATOM 0 H GLY A 13 2.116 6.619 -4.423 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.244 4.942 -3.997 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.137 4.553 -2.695 1.00 0.00 H new ATOM 200 N TYR A 14 1.971 2.954 -4.195 1.00 0.00 N ATOM 201 CA TYR A 14 1.204 2.047 -5.038 1.00 0.00 C ATOM 202 C TYR A 14 0.532 0.956 -4.215 1.00 0.00 C ATOM 203 O TYR A 14 0.763 0.834 -3.009 1.00 0.00 O ATOM 204 CB TYR A 14 2.086 1.425 -6.132 1.00 0.00 C ATOM 205 CG TYR A 14 3.236 0.568 -5.636 1.00 0.00 C ATOM 206 CD1 TYR A 14 3.190 -0.818 -5.746 1.00 0.00 C ATOM 207 CD2 TYR A 14 4.371 1.141 -5.079 1.00 0.00 C ATOM 208 CE1 TYR A 14 4.241 -1.604 -5.315 1.00 0.00 C ATOM 209 CE2 TYR A 14 5.424 0.361 -4.642 1.00 0.00 C ATOM 210 CZ TYR A 14 5.356 -1.010 -4.761 1.00 0.00 C ATOM 211 OH TYR A 14 6.406 -1.786 -4.329 1.00 0.00 O ATOM 0 H TYR A 14 2.160 2.604 -3.256 1.00 0.00 H new ATOM 0 HA TYR A 14 0.424 2.637 -5.520 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.455 0.816 -6.780 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.493 2.228 -6.746 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.318 -1.288 -6.176 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.432 2.215 -4.986 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.190 -2.678 -5.411 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.298 0.824 -4.208 1.00 0.00 H new ATOM 0 HH TYR A 14 7.111 -1.210 -3.966 1.00 0.00 H new ATOM 221 N CYS A 15 -0.288 0.165 -4.886 1.00 0.00 N ATOM 222 CA CYS A 15 -1.101 -0.847 -4.229 1.00 0.00 C ATOM 223 C CYS A 15 -0.726 -2.243 -4.704 1.00 0.00 C ATOM 224 O CYS A 15 -0.774 -2.531 -5.899 1.00 0.00 O ATOM 225 CB CYS A 15 -2.578 -0.581 -4.518 1.00 0.00 C ATOM 226 SG CYS A 15 -3.195 0.993 -3.831 1.00 0.00 S ATOM 0 H CYS A 15 -0.410 0.205 -5.898 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.919 -0.793 -3.156 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.732 -0.580 -5.597 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.171 -1.400 -4.112 1.00 0.00 H new ATOM 231 N ILE A 16 -0.369 -3.112 -3.767 1.00 0.00 N ATOM 232 CA ILE A 16 0.017 -4.474 -4.102 1.00 0.00 C ATOM 233 C ILE A 16 -0.995 -5.456 -3.548 1.00 0.00 C ATOM 234 O ILE A 16 -1.602 -5.210 -2.508 1.00 0.00 O ATOM 235 CB ILE A 16 1.402 -4.852 -3.532 1.00 0.00 C ATOM 236 CG1 ILE A 16 1.327 -5.014 -2.012 1.00 0.00 C ATOM 237 CG2 ILE A 16 2.435 -3.808 -3.908 1.00 0.00 C ATOM 238 CD1 ILE A 16 2.621 -5.462 -1.374 1.00 0.00 C ATOM 0 H ILE A 16 -0.339 -2.897 -2.770 1.00 0.00 H new ATOM 0 HA ILE A 16 0.058 -4.523 -5.190 1.00 0.00 H new ATOM 0 HB ILE A 16 1.706 -5.805 -3.965 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.027 -4.064 -1.571 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.547 -5.737 -1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.404 -4.091 -3.498 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.506 -3.741 -4.994 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.138 -2.840 -3.503 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.483 -5.553 -0.297 1.00 0.00 H new ATOM 0 HD12 ILE A 16 2.914 -6.428 -1.785 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.401 -4.729 -1.580 1.00 0.00 H new ATOM 250 N ARG A 17 -1.175 -6.565 -4.234 1.00 0.00 N ATOM 251 CA ARG A 17 -2.009 -7.630 -3.708 1.00 0.00 C ATOM 252 C ARG A 17 -1.166 -8.578 -2.863 1.00 0.00 C ATOM 253 O ARG A 17 -0.795 -9.666 -3.292 1.00 0.00 O ATOM 254 CB ARG A 17 -2.738 -8.382 -4.840 1.00 0.00 C ATOM 255 CG ARG A 17 -2.024 -8.426 -6.200 1.00 0.00 C ATOM 256 CD ARG A 17 -0.756 -9.274 -6.196 1.00 0.00 C ATOM 257 NE ARG A 17 0.457 -8.503 -5.887 1.00 0.00 N ATOM 258 CZ ARG A 17 1.566 -9.039 -5.376 1.00 0.00 C ATOM 259 NH1 ARG A 17 1.615 -10.336 -5.092 1.00 0.00 N ATOM 260 NH2 ARG A 17 2.629 -8.276 -5.151 1.00 0.00 N ATOM 0 H ARG A 17 -0.761 -6.754 -5.147 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.777 -7.189 -3.072 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.913 -9.407 -4.512 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.716 -7.922 -4.982 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.711 -8.818 -6.949 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.771 -7.410 -6.501 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.865 -10.075 -5.465 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.640 -9.746 -7.172 1.00 0.00 H new ATOM 0 HE ARG A 17 0.450 -7.500 -6.074 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.802 -10.927 -5.265 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.466 -10.741 -4.701 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.597 -7.280 -5.369 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.477 -8.686 -4.760 1.00 0.00 H new ATOM 274 N SER A 18 -0.944 -8.156 -1.629 1.00 0.00 N ATOM 275 CA SER A 18 -0.104 -8.850 -0.660 1.00 0.00 C ATOM 276 C SER A 18 -0.095 -8.022 0.614 1.00 0.00 C ATOM 277 O SER A 18 -0.704 -6.953 0.655 1.00 0.00 O ATOM 278 CB SER A 18 1.339 -9.012 -1.169 1.00 0.00 C ATOM 279 OG SER A 18 1.444 -10.026 -2.151 1.00 0.00 O ATOM 0 H SER A 18 -1.354 -7.297 -1.261 1.00 0.00 H new ATOM 0 HA SER A 18 -0.505 -9.849 -0.489 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.685 -8.066 -1.586 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.995 -9.249 -0.331 1.00 0.00 H new ATOM 0 HG SER A 18 0.547 -10.297 -2.438 1.00 0.00 H new ATOM 285 N LYS A 19 0.583 -8.500 1.644 1.00 0.00 N ATOM 286 CA LYS A 19 0.748 -7.723 2.862 1.00 0.00 C ATOM 287 C LYS A 19 2.219 -7.632 3.231 1.00 0.00 C ATOM 288 O LYS A 19 2.581 -7.521 4.401 1.00 0.00 O ATOM 289 CB LYS A 19 -0.071 -8.319 4.010 1.00 0.00 C ATOM 290 CG LYS A 19 -1.567 -8.312 3.737 1.00 0.00 C ATOM 291 CD LYS A 19 -2.375 -8.389 5.019 1.00 0.00 C ATOM 292 CE LYS A 19 -3.870 -8.331 4.737 1.00 0.00 C ATOM 293 NZ LYS A 19 -4.244 -7.136 3.934 1.00 0.00 N ATOM 0 H LYS A 19 1.027 -9.418 1.662 1.00 0.00 H new ATOM 0 HA LYS A 19 0.375 -6.715 2.681 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.256 -9.343 4.189 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.129 -7.757 4.922 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.833 -7.405 3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.823 -9.155 3.095 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.138 -9.314 5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.095 -7.567 5.677 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.173 -9.233 4.206 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.416 -8.318 5.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.280 -7.064 3.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.860 -6.281 4.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.854 -7.227 2.974 1.00 0.00 H new ATOM 307 N VAL A 20 3.060 -7.689 2.208 1.00 0.00 N ATOM 308 CA VAL A 20 4.499 -7.557 2.374 1.00 0.00 C ATOM 309 C VAL A 20 5.038 -6.527 1.388 1.00 0.00 C ATOM 310 O VAL A 20 5.192 -6.810 0.197 1.00 0.00 O ATOM 311 CB VAL A 20 5.228 -8.902 2.151 1.00 0.00 C ATOM 312 CG1 VAL A 20 6.725 -8.743 2.361 1.00 0.00 C ATOM 313 CG2 VAL A 20 4.670 -9.977 3.069 1.00 0.00 C ATOM 0 H VAL A 20 2.764 -7.828 1.242 1.00 0.00 H new ATOM 0 HA VAL A 20 4.685 -7.234 3.398 1.00 0.00 H new ATOM 0 HB VAL A 20 5.058 -9.213 1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.219 -9.701 2.199 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.116 -8.010 1.655 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.916 -8.404 3.379 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.198 -10.914 2.894 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.803 -9.674 4.107 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.608 -10.115 2.864 1.00 0.00 H new ATOM 323 N CYS A 21 5.302 -5.330 1.884 1.00 0.00 N ATOM 324 CA CYS A 21 5.776 -4.245 1.045 1.00 0.00 C ATOM 325 C CYS A 21 7.291 -4.262 0.929 1.00 0.00 C ATOM 326 O CYS A 21 8.004 -4.296 1.937 1.00 0.00 O ATOM 327 CB CYS A 21 5.303 -2.903 1.602 1.00 0.00 C ATOM 328 SG CYS A 21 3.513 -2.623 1.403 1.00 0.00 S ATOM 0 H CYS A 21 5.195 -5.085 2.868 1.00 0.00 H new ATOM 0 HA CYS A 21 5.360 -4.383 0.047 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.556 -2.849 2.661 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.846 -2.100 1.103 1.00 0.00 H new ATOM 333 N PRO A 22 7.800 -4.257 -0.311 1.00 0.00 N ATOM 334 CA PRO A 22 9.234 -4.221 -0.574 1.00 0.00 C ATOM 335 C PRO A 22 9.832 -2.869 -0.227 1.00 0.00 C ATOM 336 O PRO A 22 9.162 -1.840 -0.327 1.00 0.00 O ATOM 337 CB PRO A 22 9.347 -4.463 -2.074 1.00 0.00 C ATOM 338 CG PRO A 22 8.024 -4.079 -2.640 1.00 0.00 C ATOM 339 CD PRO A 22 7.007 -4.282 -1.552 1.00 0.00 C ATOM 0 HA PRO A 22 9.770 -4.957 0.025 1.00 0.00 H new ATOM 0 HB2 PRO A 22 10.148 -3.865 -2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.577 -5.507 -2.287 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.033 -3.041 -2.971 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.785 -4.689 -3.511 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.253 -3.495 -1.559 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.481 -5.229 -1.670 1.00 0.00 H new ATOM 347 N LYS A 23 11.084 -2.871 0.187 1.00 0.00 N ATOM 348 CA LYS A 23 11.756 -1.645 0.552 1.00 0.00 C ATOM 349 C LYS A 23 12.204 -0.852 -0.675 1.00 0.00 C ATOM 350 O LYS A 23 12.491 -1.416 -1.731 1.00 0.00 O ATOM 351 CB LYS A 23 12.957 -1.966 1.422 1.00 0.00 C ATOM 352 CG LYS A 23 13.942 -2.891 0.745 1.00 0.00 C ATOM 353 CD LYS A 23 14.956 -3.397 1.733 1.00 0.00 C ATOM 354 CE LYS A 23 15.925 -4.374 1.088 1.00 0.00 C ATOM 355 NZ LYS A 23 15.240 -5.618 0.648 1.00 0.00 N ATOM 0 H LYS A 23 11.655 -3.711 0.278 1.00 0.00 H new ATOM 0 HA LYS A 23 11.048 -1.026 1.103 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.463 -1.039 1.691 1.00 0.00 H new ATOM 0 HB3 LYS A 23 12.615 -2.424 2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 23 13.412 -3.731 0.297 1.00 0.00 H new ATOM 0 HG3 LYS A 23 14.447 -2.364 -0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 23 15.510 -2.556 2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 23 14.445 -3.885 2.563 1.00 0.00 H new ATOM 0 HE2 LYS A 23 16.404 -3.900 0.231 1.00 0.00 H new ATOM 0 HE3 LYS A 23 16.715 -4.624 1.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 15.950 -6.343 0.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.626 -5.965 1.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 14.665 -5.418 -0.195 1.00 0.00 H new ATOM 369 N PRO A 24 12.262 0.475 -0.526 1.00 0.00 N ATOM 370 CA PRO A 24 11.797 1.125 0.684 1.00 0.00 C ATOM 371 C PRO A 24 10.328 1.545 0.583 1.00 0.00 C ATOM 372 O PRO A 24 9.984 2.473 -0.149 1.00 0.00 O ATOM 373 CB PRO A 24 12.710 2.344 0.751 1.00 0.00 C ATOM 374 CG PRO A 24 12.989 2.698 -0.677 1.00 0.00 C ATOM 375 CD PRO A 24 12.810 1.438 -1.490 1.00 0.00 C ATOM 0 HA PRO A 24 11.838 0.482 1.564 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.229 3.169 1.275 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.631 2.118 1.289 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.309 3.478 -1.020 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.001 3.087 -0.787 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.131 1.596 -2.328 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.756 1.093 -1.907 1.00 0.00 H new ATOM 383 N PHE A 25 9.480 0.886 1.360 1.00 0.00 N ATOM 384 CA PHE A 25 8.065 1.226 1.456 1.00 0.00 C ATOM 385 C PHE A 25 7.511 0.708 2.771 1.00 0.00 C ATOM 386 O PHE A 25 8.082 -0.202 3.375 1.00 0.00 O ATOM 387 CB PHE A 25 7.251 0.626 0.299 1.00 0.00 C ATOM 388 CG PHE A 25 7.323 1.404 -0.989 1.00 0.00 C ATOM 389 CD1 PHE A 25 8.176 1.021 -2.012 1.00 0.00 C ATOM 390 CD2 PHE A 25 6.529 2.522 -1.171 1.00 0.00 C ATOM 391 CE1 PHE A 25 8.232 1.742 -3.191 1.00 0.00 C ATOM 392 CE2 PHE A 25 6.576 3.245 -2.344 1.00 0.00 C ATOM 393 CZ PHE A 25 7.430 2.857 -3.357 1.00 0.00 C ATOM 0 H PHE A 25 9.754 0.097 1.945 1.00 0.00 H new ATOM 0 HA PHE A 25 7.980 2.311 1.403 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.601 -0.390 0.115 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.208 0.553 0.606 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.803 0.151 -1.887 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.861 2.834 -0.381 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.901 1.435 -3.981 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.946 4.113 -2.470 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.472 3.422 -4.276 1.00 0.00 H new ATOM 403 N ALA A 26 6.405 1.279 3.209 1.00 0.00 N ATOM 404 CA ALA A 26 5.776 0.863 4.451 1.00 0.00 C ATOM 405 C ALA A 26 4.415 0.249 4.179 1.00 0.00 C ATOM 406 O ALA A 26 3.719 0.666 3.253 1.00 0.00 O ATOM 407 CB ALA A 26 5.637 2.050 5.388 1.00 0.00 C ATOM 0 H ALA A 26 5.922 2.034 2.723 1.00 0.00 H new ATOM 0 HA ALA A 26 6.406 0.110 4.924 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.164 1.728 6.316 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.624 2.459 5.606 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.023 2.817 4.915 1.00 0.00 H new ATOM 413 N ALA A 27 4.046 -0.747 4.980 1.00 0.00 N ATOM 414 CA ALA A 27 2.740 -1.378 4.864 1.00 0.00 C ATOM 415 C ALA A 27 1.659 -0.440 5.390 1.00 0.00 C ATOM 416 O ALA A 27 1.305 -0.471 6.574 1.00 0.00 O ATOM 417 CB ALA A 27 2.718 -2.702 5.615 1.00 0.00 C ATOM 0 H ALA A 27 4.636 -1.133 5.717 1.00 0.00 H new ATOM 0 HA ALA A 27 2.540 -1.583 3.812 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.734 -3.159 5.517 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.472 -3.370 5.197 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.933 -2.526 6.669 1.00 0.00 H new ATOM 423 N PHE A 28 1.144 0.389 4.502 1.00 0.00 N ATOM 424 CA PHE A 28 0.167 1.402 4.854 1.00 0.00 C ATOM 425 C PHE A 28 -1.236 0.805 4.843 1.00 0.00 C ATOM 426 O PHE A 28 -1.897 0.784 3.806 1.00 0.00 O ATOM 427 CB PHE A 28 0.271 2.581 3.869 1.00 0.00 C ATOM 428 CG PHE A 28 -0.625 3.751 4.183 1.00 0.00 C ATOM 429 CD1 PHE A 28 -1.981 3.707 3.895 1.00 0.00 C ATOM 430 CD2 PHE A 28 -0.105 4.898 4.756 1.00 0.00 C ATOM 431 CE1 PHE A 28 -2.798 4.780 4.175 1.00 0.00 C ATOM 432 CE2 PHE A 28 -0.918 5.975 5.041 1.00 0.00 C ATOM 433 CZ PHE A 28 -2.267 5.913 4.751 1.00 0.00 C ATOM 0 H PHE A 28 1.392 0.379 3.513 1.00 0.00 H new ATOM 0 HA PHE A 28 0.370 1.769 5.860 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.304 2.928 3.849 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.036 2.221 2.868 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.402 2.820 3.445 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.950 4.951 4.983 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.852 4.733 3.944 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.501 6.864 5.490 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.906 6.754 4.976 1.00 0.00 H new ATOM 443 N GLY A 29 -1.659 0.290 5.996 1.00 0.00 N ATOM 444 CA GLY A 29 -3.014 -0.204 6.161 1.00 0.00 C ATOM 445 C GLY A 29 -3.467 -1.095 5.025 1.00 0.00 C ATOM 446 O GLY A 29 -2.910 -2.172 4.802 1.00 0.00 O ATOM 0 H GLY A 29 -1.076 0.206 6.829 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.080 -0.758 7.097 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.695 0.643 6.243 1.00 0.00 H new ATOM 450 N THR A 30 -4.470 -0.633 4.298 1.00 0.00 N ATOM 451 CA THR A 30 -5.026 -1.390 3.199 1.00 0.00 C ATOM 452 C THR A 30 -5.311 -0.501 1.998 1.00 0.00 C ATOM 453 O THR A 30 -5.561 0.695 2.126 1.00 0.00 O ATOM 454 CB THR A 30 -6.321 -2.100 3.628 1.00 0.00 C ATOM 455 OG1 THR A 30 -7.198 -1.172 4.282 1.00 0.00 O ATOM 456 CG2 THR A 30 -6.004 -3.257 4.560 1.00 0.00 C ATOM 0 H THR A 30 -4.916 0.271 4.454 1.00 0.00 H new ATOM 0 HA THR A 30 -4.283 -2.134 2.912 1.00 0.00 H new ATOM 0 HB THR A 30 -6.815 -2.490 2.739 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.021 -1.632 4.550 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.930 -3.750 4.856 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.360 -3.971 4.047 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.494 -2.881 5.447 1.00 0.00 H new ATOM 464 N CYS A 31 -5.237 -1.120 0.844 1.00 0.00 N ATOM 465 CA CYS A 31 -5.607 -0.530 -0.426 1.00 0.00 C ATOM 466 C CYS A 31 -6.936 -1.113 -0.845 1.00 0.00 C ATOM 467 O CYS A 31 -7.723 -1.482 0.018 1.00 0.00 O ATOM 468 CB CYS A 31 -4.547 -0.797 -1.488 1.00 0.00 C ATOM 469 SG CYS A 31 -3.337 0.548 -1.679 1.00 0.00 S ATOM 0 H CYS A 31 -4.907 -2.081 0.757 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.686 0.552 -0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.017 -1.715 -1.235 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.041 -0.967 -2.445 1.00 0.00 H new ATOM 474 N SER A 32 -7.230 -1.070 -2.142 1.00 0.00 N ATOM 475 CA SER A 32 -8.379 -1.760 -2.704 1.00 0.00 C ATOM 476 C SER A 32 -8.734 -3.022 -1.917 1.00 0.00 C ATOM 477 O SER A 32 -8.085 -4.066 -2.061 1.00 0.00 O ATOM 478 CB SER A 32 -8.031 -2.141 -4.131 1.00 0.00 C ATOM 479 OG SER A 32 -7.304 -1.097 -4.761 1.00 0.00 O ATOM 0 H SER A 32 -6.678 -0.556 -2.828 1.00 0.00 H new ATOM 0 HA SER A 32 -9.245 -1.099 -2.661 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.441 -3.057 -4.135 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.943 -2.347 -4.691 1.00 0.00 H new ATOM 0 HG SER A 32 -7.629 -0.231 -4.438 1.00 0.00 H new ATOM 485 N TRP A 33 -9.805 -2.910 -1.127 1.00 0.00 N ATOM 486 CA TRP A 33 -10.271 -3.973 -0.237 1.00 0.00 C ATOM 487 C TRP A 33 -9.167 -4.425 0.729 1.00 0.00 C ATOM 488 O TRP A 33 -8.005 -4.054 0.594 1.00 0.00 O ATOM 489 CB TRP A 33 -10.809 -5.142 -1.062 1.00 0.00 C ATOM 490 CG TRP A 33 -11.745 -4.684 -2.147 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.630 -4.922 -3.484 1.00 0.00 C ATOM 492 CD2 TRP A 33 -12.910 -3.859 -1.989 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.668 -4.333 -4.160 1.00 0.00 N ATOM 494 CE2 TRP A 33 -13.466 -3.673 -3.267 1.00 0.00 C ATOM 495 CE3 TRP A 33 -13.546 -3.274 -0.889 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -14.621 -2.924 -3.477 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -14.689 -2.527 -1.101 1.00 0.00 C ATOM 498 CH2 TRP A 33 -15.215 -2.359 -2.386 1.00 0.00 C ATOM 0 H TRP A 33 -10.379 -2.068 -1.088 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.082 -3.580 0.376 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.975 -5.685 -1.508 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.329 -5.840 -0.406 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -10.837 -5.492 -3.945 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -12.820 -4.380 -5.167 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -13.151 -3.404 0.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -15.032 -2.795 -4.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -15.185 -2.065 -0.260 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -16.110 -1.770 -2.518 1.00 0.00 H new ATOM 509 N ARG A 34 -9.530 -5.231 1.716 1.00 0.00 N ATOM 510 CA ARG A 34 -8.574 -5.664 2.736 1.00 0.00 C ATOM 511 C ARG A 34 -7.588 -6.687 2.175 1.00 0.00 C ATOM 512 O ARG A 34 -6.870 -7.354 2.920 1.00 0.00 O ATOM 513 CB ARG A 34 -9.304 -6.247 3.949 1.00 0.00 C ATOM 514 CG ARG A 34 -10.118 -7.495 3.637 1.00 0.00 C ATOM 515 CD ARG A 34 -10.833 -8.027 4.869 1.00 0.00 C ATOM 516 NE ARG A 34 -9.902 -8.407 5.931 1.00 0.00 N ATOM 517 CZ ARG A 34 -10.170 -9.316 6.872 1.00 0.00 C ATOM 518 NH1 ARG A 34 -11.327 -9.969 6.866 1.00 0.00 N ATOM 519 NH2 ARG A 34 -9.267 -9.586 7.806 1.00 0.00 N ATOM 0 H ARG A 34 -10.474 -5.599 1.836 1.00 0.00 H new ATOM 0 HA ARG A 34 -8.010 -4.786 3.052 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.572 -6.486 4.721 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -9.967 -5.487 4.362 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.850 -7.267 2.862 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.461 -8.267 3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.519 -7.267 5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.436 -8.891 4.591 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.991 -7.949 5.954 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.017 -9.777 6.140 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.525 -10.662 7.588 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -8.370 -9.100 7.804 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.469 -10.280 8.526 1.00 0.00 H new ATOM 533 N GLN A 35 -7.552 -6.778 0.858 1.00 0.00 N ATOM 534 CA GLN A 35 -6.724 -7.739 0.162 1.00 0.00 C ATOM 535 C GLN A 35 -5.389 -7.111 -0.198 1.00 0.00 C ATOM 536 O GLN A 35 -4.329 -7.694 0.032 1.00 0.00 O ATOM 537 CB GLN A 35 -7.438 -8.190 -1.106 1.00 0.00 C ATOM 538 CG GLN A 35 -8.854 -8.674 -0.861 1.00 0.00 C ATOM 539 CD GLN A 35 -8.897 -9.995 -0.126 1.00 0.00 C ATOM 540 OE1 GLN A 35 -8.956 -9.936 1.189 1.00 0.00 O flip ATOM 541 NE2 GLN A 35 -8.879 -11.062 -0.737 1.00 0.00 N flip ATOM 0 H GLN A 35 -8.101 -6.182 0.239 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.546 -8.598 0.809 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.463 -7.362 -1.814 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.864 -8.991 -1.572 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.396 -7.924 -0.285 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.370 -8.777 -1.816 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.833 -11.065 -1.756 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.910 -11.944 -0.225 1.00 0.00 H new ATOM 550 N LYS A 36 -5.450 -5.909 -0.750 1.00 0.00 N ATOM 551 CA LYS A 36 -4.251 -5.220 -1.178 1.00 0.00 C ATOM 552 C LYS A 36 -3.767 -4.296 -0.074 1.00 0.00 C ATOM 553 O LYS A 36 -4.565 -3.655 0.602 1.00 0.00 O ATOM 554 CB LYS A 36 -4.500 -4.410 -2.458 1.00 0.00 C ATOM 555 CG LYS A 36 -5.242 -5.179 -3.542 1.00 0.00 C ATOM 556 CD LYS A 36 -5.256 -4.434 -4.871 1.00 0.00 C ATOM 557 CE LYS A 36 -3.873 -4.370 -5.500 1.00 0.00 C ATOM 558 NZ LYS A 36 -3.916 -3.825 -6.882 1.00 0.00 N ATOM 0 H LYS A 36 -6.316 -5.395 -0.910 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.489 -5.969 -1.392 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.071 -3.516 -2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.542 -4.074 -2.856 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.773 -6.154 -3.679 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.267 -5.361 -3.219 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.944 -4.928 -5.557 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.632 -3.423 -4.716 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.223 -3.748 -4.885 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.436 -5.368 -5.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.953 -3.798 -7.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.515 -4.433 -7.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.309 -2.862 -6.863 1.00 0.00 H new ATOM 572 N THR A 37 -2.469 -4.259 0.122 1.00 0.00 N ATOM 573 CA THR A 37 -1.868 -3.355 1.084 1.00 0.00 C ATOM 574 C THR A 37 -1.268 -2.160 0.350 1.00 0.00 C ATOM 575 O THR A 37 -0.791 -2.297 -0.781 1.00 0.00 O ATOM 576 CB THR A 37 -0.779 -4.069 1.910 1.00 0.00 C ATOM 577 OG1 THR A 37 -1.336 -5.239 2.520 1.00 0.00 O ATOM 578 CG2 THR A 37 -0.209 -3.161 2.990 1.00 0.00 C ATOM 0 H THR A 37 -1.802 -4.849 -0.375 1.00 0.00 H new ATOM 0 HA THR A 37 -2.642 -3.013 1.771 1.00 0.00 H new ATOM 0 HB THR A 37 0.032 -4.342 1.235 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.526 -5.909 1.830 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.555 -3.699 3.551 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.234 -2.279 2.527 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.007 -2.854 3.666 1.00 0.00 H new ATOM 586 N CYS A 38 -1.321 -0.995 0.972 1.00 0.00 N ATOM 587 CA CYS A 38 -0.739 0.196 0.391 1.00 0.00 C ATOM 588 C CYS A 38 0.744 0.266 0.710 1.00 0.00 C ATOM 589 O CYS A 38 1.155 0.018 1.843 1.00 0.00 O ATOM 590 CB CYS A 38 -1.448 1.443 0.912 1.00 0.00 C ATOM 591 SG CYS A 38 -0.662 3.008 0.410 1.00 0.00 S ATOM 0 H CYS A 38 -1.762 -0.851 1.880 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.864 0.150 -0.691 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.479 1.437 0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.484 1.400 2.001 1.00 0.00 H new ATOM 596 N CYS A 39 1.544 0.582 -0.290 1.00 0.00 N ATOM 597 CA CYS A 39 2.972 0.729 -0.097 1.00 0.00 C ATOM 598 C CYS A 39 3.389 2.161 -0.393 1.00 0.00 C ATOM 599 O CYS A 39 3.373 2.598 -1.547 1.00 0.00 O ATOM 600 CB CYS A 39 3.735 -0.251 -0.990 1.00 0.00 C ATOM 601 SG CYS A 39 3.289 -1.996 -0.704 1.00 0.00 S ATOM 0 H CYS A 39 1.227 0.742 -1.246 1.00 0.00 H new ATOM 0 HA CYS A 39 3.214 0.502 0.941 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.545 -0.002 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.805 -0.126 -0.822 1.00 0.00 H new ATOM 606 N VAL A 40 3.741 2.889 0.658 1.00 0.00 N ATOM 607 CA VAL A 40 4.136 4.285 0.536 1.00 0.00 C ATOM 608 C VAL A 40 5.358 4.576 1.397 1.00 0.00 C ATOM 609 O VAL A 40 5.453 4.011 2.508 1.00 0.00 O ATOM 610 CB VAL A 40 2.988 5.242 0.925 1.00 0.00 C ATOM 611 CG1 VAL A 40 1.919 5.261 -0.152 1.00 0.00 C ATOM 612 CG2 VAL A 40 2.375 4.834 2.245 1.00 0.00 C ATOM 613 OXT VAL A 40 6.213 5.381 0.969 1.00 0.00 O ATOM 0 H VAL A 40 3.761 2.531 1.613 1.00 0.00 H new ATOM 0 HA VAL A 40 4.383 4.457 -0.512 1.00 0.00 H new ATOM 0 HB VAL A 40 3.407 6.243 1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.119 5.941 0.141 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.356 5.598 -1.092 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.513 4.257 -0.280 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.569 5.522 2.500 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.977 3.822 2.164 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.136 4.863 3.024 1.00 0.00 H new TER 623 VAL A 40