USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=10 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 -109:sc= 0.965 USER MOD Set 1.2: A 32 SER OG : rot 92:sc= 0.485 USER MOD Single : A 1 LEU N :NH3+ -106:sc= 0.0559 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.292 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.904 X(o=-0.9,f=-0.6) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.171 USER MOD Single : A 18 SER OG : rot 180:sc= -0.121 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= 1.25 (180deg=1.15) USER MOD Single : A 30 THR OG1 : rot 109:sc= 1.27 USER MOD Single : A 35 GLN : amide:sc= -0.129 X(o=-0.13,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 92:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -12.998 4.263 -7.138 1.00 0.00 N ATOM 2 CA LEU A 1 -11.974 3.313 -6.647 1.00 0.00 C ATOM 3 C LEU A 1 -12.529 2.471 -5.504 1.00 0.00 C ATOM 4 O LEU A 1 -13.421 2.915 -4.783 1.00 0.00 O ATOM 5 CB LEU A 1 -10.717 4.062 -6.189 1.00 0.00 C ATOM 6 CG LEU A 1 -9.837 4.623 -7.312 1.00 0.00 C ATOM 7 CD1 LEU A 1 -8.701 5.451 -6.734 1.00 0.00 C ATOM 8 CD2 LEU A 1 -9.279 3.496 -8.168 1.00 0.00 C ATOM 0 H1 LEU A 1 -13.363 3.937 -8.056 1.00 0.00 H new ATOM 0 H2 LEU A 1 -13.779 4.316 -6.454 1.00 0.00 H new ATOM 0 H3 LEU A 1 -12.572 5.205 -7.250 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.703 2.650 -7.469 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -11.021 4.886 -5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -10.114 3.387 -5.582 1.00 0.00 H new ATOM 0 HG LEU A 1 -10.454 5.265 -7.940 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -8.086 5.842 -7.545 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -9.112 6.280 -6.158 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -8.089 4.826 -6.084 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -8.657 3.914 -8.960 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -8.678 2.831 -7.548 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -10.101 2.934 -8.611 1.00 0.00 H new ATOM 22 N PRO A 2 -12.013 1.231 -5.364 1.00 0.00 N ATOM 23 CA PRO A 2 -12.392 0.264 -4.327 1.00 0.00 C ATOM 24 C PRO A 2 -12.877 0.869 -3.006 1.00 0.00 C ATOM 25 O PRO A 2 -14.082 0.944 -2.760 1.00 0.00 O ATOM 26 CB PRO A 2 -11.079 -0.466 -4.118 1.00 0.00 C ATOM 27 CG PRO A 2 -10.475 -0.544 -5.481 1.00 0.00 C ATOM 28 CD PRO A 2 -11.001 0.638 -6.260 1.00 0.00 C ATOM 0 HA PRO A 2 -13.244 -0.341 -4.637 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.431 0.073 -3.427 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.239 -1.459 -3.697 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.387 -0.516 -5.424 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.744 -1.480 -5.970 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.208 1.348 -6.492 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.440 0.328 -7.209 1.00 0.00 H new ATOM 36 N ARG A 3 -11.942 1.280 -2.147 1.00 0.00 N ATOM 37 CA ARG A 3 -12.304 1.807 -0.836 1.00 0.00 C ATOM 38 C ARG A 3 -11.169 2.620 -0.202 1.00 0.00 C ATOM 39 O ARG A 3 -11.371 3.771 0.177 1.00 0.00 O ATOM 40 CB ARG A 3 -12.776 0.676 0.095 1.00 0.00 C ATOM 41 CG ARG A 3 -11.847 -0.528 0.186 1.00 0.00 C ATOM 42 CD ARG A 3 -11.433 -0.806 1.621 1.00 0.00 C ATOM 43 NE ARG A 3 -12.584 -1.042 2.495 1.00 0.00 N ATOM 44 CZ ARG A 3 -12.620 -0.702 3.784 1.00 0.00 C ATOM 45 NH1 ARG A 3 -11.577 -0.103 4.345 1.00 0.00 N ATOM 46 NH2 ARG A 3 -13.703 -0.959 4.508 1.00 0.00 N ATOM 0 H ARG A 3 -10.940 1.258 -2.335 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.135 2.497 -0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.911 1.085 1.096 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.754 0.334 -0.244 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.346 -1.405 -0.226 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.960 -0.351 -0.422 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.776 -1.676 1.646 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.858 0.038 2.001 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.407 -1.493 2.094 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.745 0.098 3.790 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.607 0.156 5.331 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -14.507 -1.416 4.078 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.731 -0.699 5.494 1.00 0.00 H new ATOM 60 N ASP A 4 -9.980 2.035 -0.092 1.00 0.00 N ATOM 61 CA ASP A 4 -8.849 2.716 0.543 1.00 0.00 C ATOM 62 C ASP A 4 -7.809 3.154 -0.484 1.00 0.00 C ATOM 63 O ASP A 4 -6.837 3.832 -0.145 1.00 0.00 O ATOM 64 CB ASP A 4 -8.181 1.817 1.587 1.00 0.00 C ATOM 65 CG ASP A 4 -9.042 1.578 2.811 1.00 0.00 C ATOM 66 OD1 ASP A 4 -9.610 2.550 3.346 1.00 0.00 O ATOM 67 OD2 ASP A 4 -9.143 0.414 3.257 1.00 0.00 O ATOM 0 H ASP A 4 -9.772 1.096 -0.431 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.250 3.602 1.035 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.939 0.858 1.129 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.239 2.270 1.897 1.00 0.00 H new ATOM 72 N THR A 5 -8.011 2.750 -1.733 1.00 0.00 N ATOM 73 CA THR A 5 -7.110 3.109 -2.823 1.00 0.00 C ATOM 74 C THR A 5 -6.883 4.622 -2.916 1.00 0.00 C ATOM 75 O THR A 5 -5.743 5.080 -3.004 1.00 0.00 O ATOM 76 CB THR A 5 -7.675 2.616 -4.160 1.00 0.00 C ATOM 77 OG1 THR A 5 -8.182 1.285 -4.001 1.00 0.00 O ATOM 78 CG2 THR A 5 -6.603 2.640 -5.241 1.00 0.00 C ATOM 0 H THR A 5 -8.799 2.168 -2.018 1.00 0.00 H new ATOM 0 HA THR A 5 -6.154 2.630 -2.611 1.00 0.00 H new ATOM 0 HB THR A 5 -8.483 3.280 -4.467 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.599 0.654 -4.473 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.026 2.286 -6.181 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.237 3.659 -5.368 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.777 1.992 -4.948 1.00 0.00 H new ATOM 86 N SER A 6 -7.970 5.389 -2.888 1.00 0.00 N ATOM 87 CA SER A 6 -7.895 6.840 -3.040 1.00 0.00 C ATOM 88 C SER A 6 -7.086 7.469 -1.908 1.00 0.00 C ATOM 89 O SER A 6 -6.420 8.489 -2.093 1.00 0.00 O ATOM 90 CB SER A 6 -9.302 7.436 -3.076 1.00 0.00 C ATOM 91 OG SER A 6 -10.106 6.775 -4.039 1.00 0.00 O ATOM 0 H SER A 6 -8.916 5.029 -2.761 1.00 0.00 H new ATOM 0 HA SER A 6 -7.389 7.059 -3.980 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.763 7.351 -2.092 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.245 8.499 -3.311 1.00 0.00 H new ATOM 0 HG SER A 6 -11.002 7.171 -4.044 1.00 0.00 H new ATOM 97 N ARG A 7 -7.150 6.854 -0.738 1.00 0.00 N ATOM 98 CA ARG A 7 -6.356 7.283 0.398 1.00 0.00 C ATOM 99 C ARG A 7 -4.879 7.038 0.122 1.00 0.00 C ATOM 100 O ARG A 7 -4.045 7.917 0.320 1.00 0.00 O ATOM 101 CB ARG A 7 -6.787 6.525 1.654 1.00 0.00 C ATOM 102 CG ARG A 7 -5.956 6.847 2.885 1.00 0.00 C ATOM 103 CD ARG A 7 -6.338 5.952 4.051 1.00 0.00 C ATOM 104 NE ARG A 7 -7.724 6.151 4.463 1.00 0.00 N ATOM 105 CZ ARG A 7 -8.390 5.317 5.260 1.00 0.00 C ATOM 106 NH1 ARG A 7 -7.777 4.260 5.779 1.00 0.00 N ATOM 107 NH2 ARG A 7 -9.661 5.551 5.552 1.00 0.00 N ATOM 0 H ARG A 7 -7.749 6.050 -0.551 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.514 8.350 0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.832 6.754 1.863 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.728 5.454 1.458 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.898 6.720 2.657 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.100 7.891 3.162 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.189 4.909 3.771 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.677 6.153 4.894 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.212 6.978 4.120 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.795 4.085 5.568 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.288 3.622 6.389 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.130 6.370 5.166 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.170 4.912 6.162 1.00 0.00 H new ATOM 121 N CYS A 8 -4.575 5.845 -0.369 1.00 0.00 N ATOM 122 CA CYS A 8 -3.202 5.448 -0.646 1.00 0.00 C ATOM 123 C CYS A 8 -2.570 6.325 -1.721 1.00 0.00 C ATOM 124 O CYS A 8 -1.420 6.749 -1.596 1.00 0.00 O ATOM 125 CB CYS A 8 -3.174 3.991 -1.094 1.00 0.00 C ATOM 126 SG CYS A 8 -1.513 3.385 -1.537 1.00 0.00 S ATOM 0 H CYS A 8 -5.268 5.129 -0.585 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.624 5.570 0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.576 3.368 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.834 3.873 -1.953 1.00 0.00 H new ATOM 131 N VAL A 9 -3.333 6.624 -2.762 1.00 0.00 N ATOM 132 CA VAL A 9 -2.821 7.420 -3.869 1.00 0.00 C ATOM 133 C VAL A 9 -2.873 8.907 -3.522 1.00 0.00 C ATOM 134 O VAL A 9 -2.334 9.751 -4.238 1.00 0.00 O ATOM 135 CB VAL A 9 -3.606 7.133 -5.174 1.00 0.00 C ATOM 136 CG1 VAL A 9 -5.056 7.565 -5.051 1.00 0.00 C ATOM 137 CG2 VAL A 9 -2.943 7.796 -6.371 1.00 0.00 C ATOM 0 H VAL A 9 -4.304 6.329 -2.864 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.782 7.139 -4.038 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.591 6.055 -5.336 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.580 7.350 -5.982 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.530 7.020 -4.234 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.101 8.635 -4.848 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.516 7.577 -7.272 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.908 8.874 -6.216 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.929 7.413 -6.484 1.00 0.00 H new ATOM 147 N GLY A 10 -3.528 9.221 -2.415 1.00 0.00 N ATOM 148 CA GLY A 10 -3.456 10.561 -1.872 1.00 0.00 C ATOM 149 C GLY A 10 -2.051 10.860 -1.399 1.00 0.00 C ATOM 150 O GLY A 10 -1.615 12.014 -1.370 1.00 0.00 O ATOM 0 H GLY A 10 -4.108 8.572 -1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.753 11.285 -2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.156 10.663 -1.043 1.00 0.00 H new ATOM 154 N TYR A 11 -1.338 9.801 -1.038 1.00 0.00 N ATOM 155 CA TYR A 11 0.061 9.897 -0.672 1.00 0.00 C ATOM 156 C TYR A 11 0.926 9.689 -1.914 1.00 0.00 C ATOM 157 O TYR A 11 0.779 10.413 -2.898 1.00 0.00 O ATOM 158 CB TYR A 11 0.393 8.874 0.423 1.00 0.00 C ATOM 159 CG TYR A 11 -0.322 9.146 1.726 1.00 0.00 C ATOM 160 CD1 TYR A 11 -1.589 8.634 1.962 1.00 0.00 C ATOM 161 CD2 TYR A 11 0.268 9.923 2.714 1.00 0.00 C ATOM 162 CE1 TYR A 11 -2.251 8.888 3.145 1.00 0.00 C ATOM 163 CE2 TYR A 11 -0.387 10.180 3.903 1.00 0.00 C ATOM 164 CZ TYR A 11 -1.647 9.660 4.113 1.00 0.00 C ATOM 165 OH TYR A 11 -2.307 9.914 5.294 1.00 0.00 O ATOM 0 H TYR A 11 -1.716 8.855 -0.992 1.00 0.00 H new ATOM 0 HA TYR A 11 0.270 10.889 -0.270 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.129 7.877 0.072 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.469 8.875 0.599 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.065 8.026 1.207 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.254 10.333 2.551 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.238 8.484 3.312 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.085 10.785 4.663 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.744 10.472 5.870 1.00 0.00 H new ATOM 175 N HIS A 12 1.803 8.696 -1.883 1.00 0.00 N ATOM 176 CA HIS A 12 2.741 8.443 -2.979 1.00 0.00 C ATOM 177 C HIS A 12 3.205 7.001 -2.903 1.00 0.00 C ATOM 178 O HIS A 12 3.985 6.655 -2.019 1.00 0.00 O ATOM 179 CB HIS A 12 3.996 9.339 -2.895 1.00 0.00 C ATOM 180 CG HIS A 12 3.740 10.815 -2.842 1.00 0.00 C ATOM 181 ND1 HIS A 12 3.726 11.621 -3.958 1.00 0.00 N ATOM 182 CD2 HIS A 12 3.498 11.630 -1.788 1.00 0.00 C ATOM 183 CE1 HIS A 12 3.486 12.867 -3.595 1.00 0.00 C ATOM 184 NE2 HIS A 12 3.343 12.901 -2.283 1.00 0.00 N ATOM 0 H HIS A 12 1.888 8.043 -1.104 1.00 0.00 H new ATOM 0 HA HIS A 12 2.219 8.659 -3.911 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.563 9.055 -2.009 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.628 9.129 -3.758 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.438 11.335 -0.751 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.418 13.716 -4.259 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.149 13.735 -1.728 1.00 0.00 H new ATOM 193 N GLY A 13 2.742 6.167 -3.814 1.00 0.00 N ATOM 194 CA GLY A 13 3.161 4.781 -3.805 1.00 0.00 C ATOM 195 C GLY A 13 2.361 3.937 -4.761 1.00 0.00 C ATOM 196 O GLY A 13 2.138 4.337 -5.907 1.00 0.00 O ATOM 0 H GLY A 13 2.088 6.419 -4.556 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.217 4.721 -4.067 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.060 4.379 -2.797 1.00 0.00 H new ATOM 200 N TYR A 14 1.919 2.778 -4.299 1.00 0.00 N ATOM 201 CA TYR A 14 1.139 1.879 -5.136 1.00 0.00 C ATOM 202 C TYR A 14 0.511 0.768 -4.313 1.00 0.00 C ATOM 203 O TYR A 14 0.805 0.607 -3.126 1.00 0.00 O ATOM 204 CB TYR A 14 1.993 1.286 -6.267 1.00 0.00 C ATOM 205 CG TYR A 14 3.197 0.481 -5.819 1.00 0.00 C ATOM 206 CD1 TYR A 14 4.373 1.107 -5.422 1.00 0.00 C ATOM 207 CD2 TYR A 14 3.163 -0.909 -5.818 1.00 0.00 C ATOM 208 CE1 TYR A 14 5.477 0.373 -5.037 1.00 0.00 C ATOM 209 CE2 TYR A 14 4.263 -1.650 -5.430 1.00 0.00 C ATOM 210 CZ TYR A 14 5.418 -1.004 -5.041 1.00 0.00 C ATOM 211 OH TYR A 14 6.519 -1.736 -4.659 1.00 0.00 O ATOM 0 H TYR A 14 2.086 2.438 -3.352 1.00 0.00 H new ATOM 0 HA TYR A 14 0.339 2.468 -5.585 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.359 0.647 -6.882 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.338 2.100 -6.904 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.424 2.186 -5.415 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.262 -1.418 -6.126 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.383 0.876 -4.734 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.219 -2.729 -5.431 1.00 0.00 H new ATOM 0 HH TYR A 14 6.312 -2.692 -4.717 1.00 0.00 H new ATOM 221 N CYS A 15 -0.352 0.007 -4.963 1.00 0.00 N ATOM 222 CA CYS A 15 -1.109 -1.050 -4.310 1.00 0.00 C ATOM 223 C CYS A 15 -0.592 -2.419 -4.720 1.00 0.00 C ATOM 224 O CYS A 15 -0.377 -2.681 -5.904 1.00 0.00 O ATOM 225 CB CYS A 15 -2.588 -0.926 -4.677 1.00 0.00 C ATOM 226 SG CYS A 15 -3.366 0.620 -4.098 1.00 0.00 S ATOM 0 H CYS A 15 -0.549 0.103 -5.959 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.989 -0.945 -3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.690 -0.989 -5.760 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.129 -1.773 -4.256 1.00 0.00 H new ATOM 231 N ILE A 16 -0.392 -3.295 -3.743 1.00 0.00 N ATOM 232 CA ILE A 16 0.068 -4.644 -4.026 1.00 0.00 C ATOM 233 C ILE A 16 -0.890 -5.674 -3.454 1.00 0.00 C ATOM 234 O ILE A 16 -1.520 -5.453 -2.421 1.00 0.00 O ATOM 235 CB ILE A 16 1.465 -4.922 -3.433 1.00 0.00 C ATOM 236 CG1 ILE A 16 1.379 -5.034 -1.910 1.00 0.00 C ATOM 237 CG2 ILE A 16 2.447 -3.839 -3.840 1.00 0.00 C ATOM 238 CD1 ILE A 16 2.696 -5.348 -1.239 1.00 0.00 C ATOM 0 H ILE A 16 -0.541 -3.095 -2.754 1.00 0.00 H new ATOM 0 HA ILE A 16 0.116 -4.723 -5.112 1.00 0.00 H new ATOM 0 HB ILE A 16 1.828 -5.870 -3.829 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.993 -4.097 -1.509 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.659 -5.811 -1.654 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.425 -4.055 -3.411 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.526 -3.809 -4.927 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.096 -2.874 -3.475 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.549 -5.410 -0.161 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.075 -6.300 -1.609 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.415 -4.560 -1.462 1.00 0.00 H new ATOM 250 N ARG A 17 -1.010 -6.789 -4.142 1.00 0.00 N ATOM 251 CA ARG A 17 -1.684 -7.948 -3.581 1.00 0.00 C ATOM 252 C ARG A 17 -0.682 -8.801 -2.807 1.00 0.00 C ATOM 253 O ARG A 17 -0.097 -9.745 -3.338 1.00 0.00 O ATOM 254 CB ARG A 17 -2.403 -8.775 -4.664 1.00 0.00 C ATOM 255 CG ARG A 17 -1.849 -8.652 -6.088 1.00 0.00 C ATOM 256 CD ARG A 17 -0.444 -9.226 -6.246 1.00 0.00 C ATOM 257 NE ARG A 17 0.611 -8.211 -6.122 1.00 0.00 N ATOM 258 CZ ARG A 17 1.325 -7.753 -7.152 1.00 0.00 C ATOM 259 NH1 ARG A 17 1.050 -8.150 -8.389 1.00 0.00 N ATOM 260 NH2 ARG A 17 2.318 -6.898 -6.943 1.00 0.00 N ATOM 0 H ARG A 17 -0.652 -6.921 -5.088 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.455 -7.597 -2.895 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.369 -9.825 -4.373 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.453 -8.482 -4.678 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.522 -9.164 -6.776 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.838 -7.601 -6.376 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.287 -9.998 -5.493 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.363 -9.709 -7.220 1.00 0.00 H new ATOM 0 HE ARG A 17 0.809 -7.835 -5.195 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.289 -8.809 -8.556 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.599 -7.796 -9.172 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.536 -6.591 -5.995 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.864 -6.548 -7.730 1.00 0.00 H new ATOM 274 N SER A 18 -0.504 -8.450 -1.543 1.00 0.00 N ATOM 275 CA SER A 18 0.448 -9.110 -0.664 1.00 0.00 C ATOM 276 C SER A 18 0.358 -8.462 0.710 1.00 0.00 C ATOM 277 O SER A 18 -0.353 -7.473 0.883 1.00 0.00 O ATOM 278 CB SER A 18 1.872 -8.975 -1.220 1.00 0.00 C ATOM 279 OG SER A 18 2.825 -9.622 -0.392 1.00 0.00 O ATOM 0 H SER A 18 -1.020 -7.693 -1.095 1.00 0.00 H new ATOM 0 HA SER A 18 0.213 -10.172 -0.594 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.913 -9.401 -2.222 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.128 -7.919 -1.312 1.00 0.00 H new ATOM 0 HG SER A 18 3.719 -9.516 -0.778 1.00 0.00 H new ATOM 285 N LYS A 19 1.065 -9.018 1.679 1.00 0.00 N ATOM 286 CA LYS A 19 1.067 -8.475 3.028 1.00 0.00 C ATOM 287 C LYS A 19 2.434 -7.897 3.372 1.00 0.00 C ATOM 288 O LYS A 19 2.618 -7.294 4.430 1.00 0.00 O ATOM 289 CB LYS A 19 0.686 -9.562 4.038 1.00 0.00 C ATOM 290 CG LYS A 19 -0.731 -10.098 3.869 1.00 0.00 C ATOM 291 CD LYS A 19 -1.726 -9.404 4.794 1.00 0.00 C ATOM 292 CE LYS A 19 -1.821 -7.910 4.525 1.00 0.00 C ATOM 293 NZ LYS A 19 -2.756 -7.235 5.462 1.00 0.00 N ATOM 0 H LYS A 19 1.646 -9.847 1.557 1.00 0.00 H new ATOM 0 HA LYS A 19 0.330 -7.674 3.076 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.389 -10.390 3.948 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.794 -9.161 5.046 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.046 -9.965 2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.738 -11.169 4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.710 -9.856 4.670 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.429 -9.566 5.830 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.831 -7.462 4.614 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.154 -7.746 3.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.792 -6.219 5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.706 -7.645 5.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.425 -7.369 6.439 1.00 0.00 H new ATOM 307 N VAL A 20 3.390 -8.079 2.468 1.00 0.00 N ATOM 308 CA VAL A 20 4.747 -7.597 2.683 1.00 0.00 C ATOM 309 C VAL A 20 5.136 -6.593 1.604 1.00 0.00 C ATOM 310 O VAL A 20 5.135 -6.914 0.414 1.00 0.00 O ATOM 311 CB VAL A 20 5.765 -8.757 2.691 1.00 0.00 C ATOM 312 CG1 VAL A 20 7.170 -8.242 2.973 1.00 0.00 C ATOM 313 CG2 VAL A 20 5.366 -9.813 3.709 1.00 0.00 C ATOM 0 H VAL A 20 3.249 -8.558 1.578 1.00 0.00 H new ATOM 0 HA VAL A 20 4.767 -7.111 3.658 1.00 0.00 H new ATOM 0 HB VAL A 20 5.764 -9.217 1.703 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.870 -9.077 2.974 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.458 -7.528 2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.189 -7.752 3.946 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.096 -10.622 3.699 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.333 -9.366 4.703 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.382 -10.209 3.456 1.00 0.00 H new ATOM 323 N CYS A 21 5.462 -5.381 2.028 1.00 0.00 N ATOM 324 CA CYS A 21 5.838 -4.323 1.105 1.00 0.00 C ATOM 325 C CYS A 21 7.349 -4.267 0.921 1.00 0.00 C ATOM 326 O CYS A 21 8.105 -4.328 1.894 1.00 0.00 O ATOM 327 CB CYS A 21 5.327 -2.973 1.611 1.00 0.00 C ATOM 328 SG CYS A 21 3.525 -2.755 1.443 1.00 0.00 S ATOM 0 H CYS A 21 5.473 -5.106 3.010 1.00 0.00 H new ATOM 0 HA CYS A 21 5.382 -4.542 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.600 -2.862 2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.832 -2.176 1.065 1.00 0.00 H new ATOM 333 N PRO A 22 7.806 -4.166 -0.339 1.00 0.00 N ATOM 334 CA PRO A 22 9.224 -3.996 -0.659 1.00 0.00 C ATOM 335 C PRO A 22 9.744 -2.652 -0.177 1.00 0.00 C ATOM 336 O PRO A 22 8.973 -1.711 0.011 1.00 0.00 O ATOM 337 CB PRO A 22 9.273 -4.067 -2.183 1.00 0.00 C ATOM 338 CG PRO A 22 7.893 -3.745 -2.634 1.00 0.00 C ATOM 339 CD PRO A 22 6.969 -4.217 -1.549 1.00 0.00 C ATOM 0 HA PRO A 22 9.845 -4.750 -0.176 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.995 -3.357 -2.587 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.577 -5.058 -2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.780 -2.674 -2.801 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.668 -4.241 -3.578 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.094 -3.574 -1.459 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.605 -5.226 -1.743 1.00 0.00 H new ATOM 347 N LYS A 23 11.043 -2.561 0.028 1.00 0.00 N ATOM 348 CA LYS A 23 11.635 -1.351 0.564 1.00 0.00 C ATOM 349 C LYS A 23 12.243 -0.488 -0.537 1.00 0.00 C ATOM 350 O LYS A 23 12.681 -0.991 -1.571 1.00 0.00 O ATOM 351 CB LYS A 23 12.692 -1.678 1.628 1.00 0.00 C ATOM 352 CG LYS A 23 12.108 -2.051 2.988 1.00 0.00 C ATOM 353 CD LYS A 23 11.257 -3.310 2.931 1.00 0.00 C ATOM 354 CE LYS A 23 10.544 -3.561 4.248 1.00 0.00 C ATOM 355 NZ LYS A 23 9.598 -4.703 4.160 1.00 0.00 N ATOM 0 H LYS A 23 11.708 -3.309 -0.168 1.00 0.00 H new ATOM 0 HA LYS A 23 10.833 -0.782 1.035 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.310 -2.502 1.271 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.349 -0.817 1.750 1.00 0.00 H new ATOM 0 HG2 LYS A 23 12.920 -2.197 3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.503 -1.224 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.523 -3.218 2.131 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.887 -4.166 2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 23 11.280 -3.759 5.027 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.002 -2.663 4.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.001 -4.725 5.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.997 -4.592 3.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.133 -5.592 4.089 1.00 0.00 H new ATOM 369 N PRO A 24 12.261 0.833 -0.311 1.00 0.00 N ATOM 370 CA PRO A 24 11.683 1.416 0.889 1.00 0.00 C ATOM 371 C PRO A 24 10.210 1.796 0.719 1.00 0.00 C ATOM 372 O PRO A 24 9.866 2.727 -0.013 1.00 0.00 O ATOM 373 CB PRO A 24 12.548 2.656 1.073 1.00 0.00 C ATOM 374 CG PRO A 24 12.873 3.095 -0.318 1.00 0.00 C ATOM 375 CD PRO A 24 12.878 1.850 -1.175 1.00 0.00 C ATOM 0 HA PRO A 24 11.680 0.729 1.736 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.016 3.434 1.620 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.452 2.429 1.639 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.136 3.811 -0.680 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.843 3.592 -0.351 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.310 1.994 -2.094 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.890 1.568 -1.467 1.00 0.00 H new ATOM 383 N PHE A 25 9.356 1.088 1.445 1.00 0.00 N ATOM 384 CA PHE A 25 7.931 1.370 1.506 1.00 0.00 C ATOM 385 C PHE A 25 7.378 0.812 2.803 1.00 0.00 C ATOM 386 O PHE A 25 7.930 -0.140 3.365 1.00 0.00 O ATOM 387 CB PHE A 25 7.166 0.742 0.334 1.00 0.00 C ATOM 388 CG PHE A 25 7.295 1.475 -0.974 1.00 0.00 C ATOM 389 CD1 PHE A 25 8.214 1.082 -1.934 1.00 0.00 C ATOM 390 CD2 PHE A 25 6.478 2.555 -1.243 1.00 0.00 C ATOM 391 CE1 PHE A 25 8.312 1.760 -3.136 1.00 0.00 C ATOM 392 CE2 PHE A 25 6.567 3.238 -2.437 1.00 0.00 C ATOM 393 CZ PHE A 25 7.486 2.840 -3.388 1.00 0.00 C ATOM 0 H PHE A 25 9.639 0.291 2.015 1.00 0.00 H new ATOM 0 HA PHE A 25 7.801 2.451 1.451 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.517 -0.281 0.197 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.110 0.684 0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.860 0.238 -1.742 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.756 2.870 -0.504 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.033 1.446 -3.877 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.920 4.082 -2.628 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.559 3.371 -4.326 1.00 0.00 H new ATOM 403 N ALA A 26 6.303 1.398 3.277 1.00 0.00 N ATOM 404 CA ALA A 26 5.659 0.935 4.490 1.00 0.00 C ATOM 405 C ALA A 26 4.297 0.353 4.169 1.00 0.00 C ATOM 406 O ALA A 26 3.622 0.816 3.248 1.00 0.00 O ATOM 407 CB ALA A 26 5.531 2.072 5.490 1.00 0.00 C ATOM 0 H ALA A 26 5.852 2.201 2.840 1.00 0.00 H new ATOM 0 HA ALA A 26 6.274 0.154 4.936 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.045 1.707 6.395 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.522 2.452 5.738 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.934 2.873 5.055 1.00 0.00 H new ATOM 413 N ALA A 27 3.907 -0.671 4.917 1.00 0.00 N ATOM 414 CA ALA A 27 2.610 -1.299 4.724 1.00 0.00 C ATOM 415 C ALA A 27 1.511 -0.394 5.262 1.00 0.00 C ATOM 416 O ALA A 27 1.100 -0.504 6.418 1.00 0.00 O ATOM 417 CB ALA A 27 2.570 -2.662 5.400 1.00 0.00 C ATOM 0 H ALA A 27 4.470 -1.082 5.661 1.00 0.00 H new ATOM 0 HA ALA A 27 2.445 -1.449 3.657 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.592 -3.117 5.245 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.340 -3.303 4.972 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.750 -2.544 6.469 1.00 0.00 H new ATOM 423 N PHE A 28 1.035 0.486 4.401 1.00 0.00 N ATOM 424 CA PHE A 28 0.059 1.493 4.768 1.00 0.00 C ATOM 425 C PHE A 28 -1.340 0.886 4.786 1.00 0.00 C ATOM 426 O PHE A 28 -2.017 0.844 3.757 1.00 0.00 O ATOM 427 CB PHE A 28 0.143 2.670 3.779 1.00 0.00 C ATOM 428 CG PHE A 28 -0.722 3.854 4.123 1.00 0.00 C ATOM 429 CD1 PHE A 28 -2.091 3.821 3.910 1.00 0.00 C ATOM 430 CD2 PHE A 28 -0.160 5.007 4.649 1.00 0.00 C ATOM 431 CE1 PHE A 28 -2.881 4.907 4.220 1.00 0.00 C ATOM 432 CE2 PHE A 28 -0.947 6.097 4.960 1.00 0.00 C ATOM 433 CZ PHE A 28 -2.310 6.044 4.747 1.00 0.00 C ATOM 0 H PHE A 28 1.317 0.522 3.421 1.00 0.00 H new ATOM 0 HA PHE A 28 0.274 1.865 5.770 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.180 3.002 3.720 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.135 2.312 2.788 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.545 2.933 3.496 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.906 5.053 4.817 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.947 4.866 4.050 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.498 6.990 5.369 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.929 6.894 4.994 1.00 0.00 H new ATOM 443 N GLY A 29 -1.738 0.381 5.954 1.00 0.00 N ATOM 444 CA GLY A 29 -3.082 -0.121 6.158 1.00 0.00 C ATOM 445 C GLY A 29 -3.540 -1.046 5.057 1.00 0.00 C ATOM 446 O GLY A 29 -3.056 -2.173 4.932 1.00 0.00 O ATOM 0 H GLY A 29 -1.137 0.312 6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.126 -0.649 7.110 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.771 0.720 6.228 1.00 0.00 H new ATOM 450 N THR A 30 -4.458 -0.557 4.244 1.00 0.00 N ATOM 451 CA THR A 30 -5.014 -1.332 3.159 1.00 0.00 C ATOM 452 C THR A 30 -5.211 -0.484 1.912 1.00 0.00 C ATOM 453 O THR A 30 -5.277 0.745 1.965 1.00 0.00 O ATOM 454 CB THR A 30 -6.351 -1.970 3.574 1.00 0.00 C ATOM 455 OG1 THR A 30 -7.161 -1.013 4.278 1.00 0.00 O ATOM 456 CG2 THR A 30 -6.096 -3.182 4.454 1.00 0.00 C ATOM 0 H THR A 30 -4.836 0.387 4.320 1.00 0.00 H new ATOM 0 HA THR A 30 -4.300 -2.122 2.925 1.00 0.00 H new ATOM 0 HB THR A 30 -6.883 -2.287 2.677 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.917 -0.746 3.714 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.047 -3.628 4.744 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.505 -3.914 3.903 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.552 -2.875 5.347 1.00 0.00 H new ATOM 464 N CYS A 31 -5.251 -1.172 0.801 1.00 0.00 N ATOM 465 CA CYS A 31 -5.543 -0.605 -0.498 1.00 0.00 C ATOM 466 C CYS A 31 -6.884 -1.127 -0.942 1.00 0.00 C ATOM 467 O CYS A 31 -7.726 -1.412 -0.095 1.00 0.00 O ATOM 468 CB CYS A 31 -4.464 -0.962 -1.510 1.00 0.00 C ATOM 469 SG CYS A 31 -3.345 0.418 -1.911 1.00 0.00 S ATOM 0 H CYS A 31 -5.076 -2.176 0.770 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.566 0.483 -0.428 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.876 -1.793 -1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.940 -1.310 -2.427 1.00 0.00 H new ATOM 474 N SER A 32 -7.125 -1.118 -2.247 1.00 0.00 N ATOM 475 CA SER A 32 -8.299 -1.751 -2.824 1.00 0.00 C ATOM 476 C SER A 32 -8.725 -2.985 -2.022 1.00 0.00 C ATOM 477 O SER A 32 -8.100 -4.048 -2.108 1.00 0.00 O ATOM 478 CB SER A 32 -7.963 -2.155 -4.254 1.00 0.00 C ATOM 479 OG SER A 32 -7.235 -1.124 -4.905 1.00 0.00 O ATOM 0 H SER A 32 -6.513 -0.673 -2.931 1.00 0.00 H new ATOM 0 HA SER A 32 -9.131 -1.047 -2.804 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.378 -3.075 -4.250 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.881 -2.363 -4.804 1.00 0.00 H new ATOM 0 HG SER A 32 -6.274 -1.278 -4.789 1.00 0.00 H new ATOM 485 N TRP A 33 -9.811 -2.816 -1.260 1.00 0.00 N ATOM 486 CA TRP A 33 -10.351 -3.854 -0.379 1.00 0.00 C ATOM 487 C TRP A 33 -9.299 -4.357 0.619 1.00 0.00 C ATOM 488 O TRP A 33 -8.140 -3.956 0.584 1.00 0.00 O ATOM 489 CB TRP A 33 -10.913 -4.999 -1.220 1.00 0.00 C ATOM 490 CG TRP A 33 -11.866 -4.514 -2.270 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.753 -4.678 -3.620 1.00 0.00 C ATOM 492 CD2 TRP A 33 -13.053 -3.739 -2.057 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.812 -4.079 -4.258 1.00 0.00 N ATOM 494 CE2 TRP A 33 -13.623 -3.495 -3.320 1.00 0.00 C ATOM 495 CE3 TRP A 33 -13.694 -3.239 -0.920 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -14.802 -2.769 -3.473 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -14.860 -2.516 -1.075 1.00 0.00 C ATOM 498 CH2 TRP A 33 -15.403 -2.288 -2.345 1.00 0.00 C ATOM 0 H TRP A 33 -10.344 -1.946 -1.238 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.158 -3.421 0.211 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.092 -5.535 -1.696 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.423 -5.710 -0.569 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -10.949 -5.202 -4.115 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -12.969 -4.070 -5.266 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -13.284 -3.415 0.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -15.226 -2.593 -4.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -15.361 -2.120 -0.204 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -16.317 -1.719 -2.435 1.00 0.00 H new ATOM 509 N ARG A 34 -9.703 -5.239 1.522 1.00 0.00 N ATOM 510 CA ARG A 34 -8.774 -5.795 2.505 1.00 0.00 C ATOM 511 C ARG A 34 -7.907 -6.879 1.865 1.00 0.00 C ATOM 512 O ARG A 34 -7.408 -7.783 2.534 1.00 0.00 O ATOM 513 CB ARG A 34 -9.538 -6.357 3.707 1.00 0.00 C ATOM 514 CG ARG A 34 -10.435 -7.540 3.375 1.00 0.00 C ATOM 515 CD ARG A 34 -11.356 -7.869 4.534 1.00 0.00 C ATOM 516 NE ARG A 34 -12.276 -6.767 4.819 1.00 0.00 N ATOM 517 CZ ARG A 34 -13.094 -6.727 5.870 1.00 0.00 C ATOM 518 NH1 ARG A 34 -13.092 -7.714 6.757 1.00 0.00 N ATOM 519 NH2 ARG A 34 -13.908 -5.692 6.036 1.00 0.00 N ATOM 0 H ARG A 34 -10.659 -5.585 1.597 1.00 0.00 H new ATOM 0 HA ARG A 34 -8.122 -4.995 2.857 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.821 -6.661 4.470 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -10.147 -5.563 4.140 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -11.028 -7.314 2.489 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.822 -8.409 3.135 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.926 -8.769 4.303 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.762 -8.087 5.421 1.00 0.00 H new ATOM 0 HE ARG A 34 -12.292 -5.979 4.171 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.463 -8.507 6.636 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -13.720 -7.679 7.560 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -13.907 -4.929 5.359 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -14.535 -5.660 6.840 1.00 0.00 H new ATOM 533 N GLN A 35 -7.744 -6.772 0.557 1.00 0.00 N ATOM 534 CA GLN A 35 -7.001 -7.739 -0.219 1.00 0.00 C ATOM 535 C GLN A 35 -5.624 -7.199 -0.551 1.00 0.00 C ATOM 536 O GLN A 35 -4.626 -7.919 -0.485 1.00 0.00 O ATOM 537 CB GLN A 35 -7.765 -8.034 -1.503 1.00 0.00 C ATOM 538 CG GLN A 35 -9.200 -8.446 -1.254 1.00 0.00 C ATOM 539 CD GLN A 35 -9.305 -9.827 -0.642 1.00 0.00 C ATOM 540 OE1 GLN A 35 -9.396 -10.829 -1.350 1.00 0.00 O ATOM 541 NE2 GLN A 35 -9.290 -9.894 0.678 1.00 0.00 N ATOM 0 H GLN A 35 -8.128 -6.005 0.004 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.883 -8.655 0.360 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.752 -7.149 -2.139 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.254 -8.827 -2.049 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.674 -7.721 -0.592 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.750 -8.426 -2.195 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.213 -9.040 1.231 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.355 -10.799 1.143 1.00 0.00 H new ATOM 550 N LYS A 36 -5.576 -5.920 -0.895 1.00 0.00 N ATOM 551 CA LYS A 36 -4.334 -5.299 -1.299 1.00 0.00 C ATOM 552 C LYS A 36 -3.819 -4.393 -0.193 1.00 0.00 C ATOM 553 O LYS A 36 -4.596 -3.739 0.500 1.00 0.00 O ATOM 554 CB LYS A 36 -4.518 -4.495 -2.594 1.00 0.00 C ATOM 555 CG LYS A 36 -5.325 -5.217 -3.664 1.00 0.00 C ATOM 556 CD LYS A 36 -5.194 -4.551 -5.027 1.00 0.00 C ATOM 557 CE LYS A 36 -3.778 -4.655 -5.578 1.00 0.00 C ATOM 558 NZ LYS A 36 -3.700 -4.198 -6.989 1.00 0.00 N ATOM 0 H LYS A 36 -6.384 -5.297 -0.901 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.604 -6.087 -1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.011 -3.552 -2.357 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.536 -4.249 -2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.990 -6.252 -3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.375 -5.240 -3.372 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.890 -5.015 -5.726 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.476 -3.501 -4.946 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.104 -4.057 -4.964 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.437 -5.688 -5.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.721 -4.284 -7.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.324 -4.785 -7.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.001 -3.204 -7.049 1.00 0.00 H new ATOM 572 N THR A 37 -2.514 -4.376 -0.021 1.00 0.00 N ATOM 573 CA THR A 37 -1.878 -3.513 0.955 1.00 0.00 C ATOM 574 C THR A 37 -1.307 -2.289 0.248 1.00 0.00 C ATOM 575 O THR A 37 -0.865 -2.384 -0.901 1.00 0.00 O ATOM 576 CB THR A 37 -0.754 -4.269 1.695 1.00 0.00 C ATOM 577 OG1 THR A 37 -1.280 -5.472 2.269 1.00 0.00 O ATOM 578 CG2 THR A 37 -0.135 -3.418 2.795 1.00 0.00 C ATOM 0 H THR A 37 -1.865 -4.957 -0.551 1.00 0.00 H new ATOM 0 HA THR A 37 -2.619 -3.198 1.689 1.00 0.00 H new ATOM 0 HB THR A 37 0.023 -4.505 0.968 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.169 -6.212 1.636 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.652 -3.984 3.293 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.289 -2.513 2.360 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.902 -3.147 3.521 1.00 0.00 H new ATOM 586 N CYS A 38 -1.347 -1.142 0.907 1.00 0.00 N ATOM 587 CA CYS A 38 -0.785 0.067 0.338 1.00 0.00 C ATOM 588 C CYS A 38 0.695 0.157 0.662 1.00 0.00 C ATOM 589 O CYS A 38 1.106 -0.101 1.792 1.00 0.00 O ATOM 590 CB CYS A 38 -1.510 1.299 0.871 1.00 0.00 C ATOM 591 SG CYS A 38 -0.713 2.874 0.422 1.00 0.00 S ATOM 0 H CYS A 38 -1.761 -1.025 1.832 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.912 0.030 -0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.532 1.299 0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.572 1.231 1.957 1.00 0.00 H new ATOM 596 N CYS A 39 1.492 0.503 -0.329 1.00 0.00 N ATOM 597 CA CYS A 39 2.917 0.668 -0.125 1.00 0.00 C ATOM 598 C CYS A 39 3.330 2.090 -0.454 1.00 0.00 C ATOM 599 O CYS A 39 3.313 2.503 -1.617 1.00 0.00 O ATOM 600 CB CYS A 39 3.696 -0.328 -0.979 1.00 0.00 C ATOM 601 SG CYS A 39 3.267 -2.066 -0.642 1.00 0.00 S ATOM 0 H CYS A 39 1.177 0.675 -1.284 1.00 0.00 H new ATOM 0 HA CYS A 39 3.146 0.473 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.511 -0.114 -2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.763 -0.185 -0.807 1.00 0.00 H new ATOM 606 N VAL A 40 3.682 2.836 0.580 1.00 0.00 N ATOM 607 CA VAL A 40 4.097 4.222 0.438 1.00 0.00 C ATOM 608 C VAL A 40 5.306 4.498 1.321 1.00 0.00 C ATOM 609 O VAL A 40 5.449 3.820 2.359 1.00 0.00 O ATOM 610 CB VAL A 40 2.957 5.201 0.789 1.00 0.00 C ATOM 611 CG1 VAL A 40 1.897 5.205 -0.297 1.00 0.00 C ATOM 612 CG2 VAL A 40 2.330 4.831 2.113 1.00 0.00 C ATOM 613 OXT VAL A 40 6.109 5.391 0.979 1.00 0.00 O ATOM 0 H VAL A 40 3.688 2.498 1.542 1.00 0.00 H new ATOM 0 HA VAL A 40 4.363 4.381 -0.607 1.00 0.00 H new ATOM 0 HB VAL A 40 3.384 6.201 0.865 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.103 5.902 -0.028 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.345 5.512 -1.242 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.480 4.203 -0.402 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.528 5.532 2.344 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.923 3.821 2.054 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.086 4.872 2.898 1.00 0.00 H new TER 623 VAL A 40