USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 HIS : no HD1:sc= -16! C(o=-23!,f=-25!) USER MOD Set 1.2: A 36 TYR OH : rot -130:sc= -6.73! USER MOD Set 2.1: A 32 CYS SG : rot -73:sc= -0.814! USER MOD Set 2.2: A 41 CYS SG : rot 31:sc= -4.43! USER MOD Set 3.1: A 6 CYS SG : rot 114:sc= -0.529! USER MOD Set 3.2: A 11 ASN : amide:sc= -2.68! C(o=-8.9!,f=-17!) USER MOD Set 3.3: A 14 CYS SG : rot -22:sc= -3.72! USER MOD Set 3.4: A 19 CYS SG : rot -139:sc= 0.412! USER MOD Set 3.5: A 30 CYS SG : rot -119:sc= -2.42! USER MOD Single : A 2 SER OG : rot 39:sc= 0.873 USER MOD Single : A 4 THR OG1 : rot 117:sc= -0.0788 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.152 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.219 X(o=-0.22,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -63:sc= 0.984 USER MOD Single : A 27 GLN : amide:sc= -0.147 X(o=-0.15,f=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -56:sc= 0.769 USER MOD Single : A 43 HIS :FLIP no HE2:sc= -8.98! C(o=-11!,f=-9!) USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -7.282 12.832 -5.188 1.00 0.00 N ATOM 20 CA SER A 2 -6.736 13.355 -3.902 1.00 0.00 C ATOM 21 C SER A 2 -6.014 12.237 -3.144 1.00 0.00 C ATOM 22 O SER A 2 -6.633 11.372 -2.556 1.00 0.00 O ATOM 23 CB SER A 2 -7.955 13.836 -3.119 1.00 0.00 C ATOM 24 OG SER A 2 -8.937 14.317 -4.027 1.00 0.00 O ATOM 0 HA SER A 2 -6.012 14.155 -4.054 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.363 13.020 -2.522 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.667 14.626 -2.425 1.00 0.00 H new ATOM 0 HG SER A 2 -8.961 13.740 -4.819 1.00 0.00 H new ATOM 30 N ILE A 3 -4.709 12.244 -3.161 1.00 0.00 N ATOM 31 CA ILE A 3 -3.949 11.179 -2.449 1.00 0.00 C ATOM 32 C ILE A 3 -2.513 11.635 -2.184 1.00 0.00 C ATOM 33 O ILE A 3 -2.055 12.624 -2.720 1.00 0.00 O ATOM 34 CB ILE A 3 -3.970 9.985 -3.403 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.643 8.715 -2.623 1.00 0.00 C ATOM 36 CG2 ILE A 3 -2.936 10.184 -4.515 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.785 7.709 -2.791 1.00 0.00 C ATOM 0 H ILE A 3 -4.137 12.941 -3.637 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.382 10.937 -1.479 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.960 9.899 -3.851 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.708 8.285 -2.982 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.502 8.949 -1.568 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.958 9.328 -5.190 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.170 11.091 -5.072 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.942 10.274 -4.076 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.554 6.800 -2.235 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.710 8.142 -2.411 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.905 7.467 -3.847 1.00 0.00 H new ATOM 49 N THR A 4 -1.802 10.917 -1.363 1.00 0.00 N ATOM 50 CA THR A 4 -0.395 11.301 -1.063 1.00 0.00 C ATOM 51 C THR A 4 0.460 10.048 -0.868 1.00 0.00 C ATOM 52 O THR A 4 -0.048 8.966 -0.645 1.00 0.00 O ATOM 53 CB THR A 4 -0.473 12.105 0.234 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.689 12.837 0.264 1.00 0.00 O ATOM 55 CG2 THR A 4 0.710 13.069 0.311 1.00 0.00 C ATOM 0 H THR A 4 -2.134 10.079 -0.885 1.00 0.00 H new ATOM 0 HA THR A 4 0.060 11.875 -1.870 1.00 0.00 H new ATOM 0 HB THR A 4 -0.439 11.425 1.086 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.238 12.529 1.015 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.653 13.642 1.237 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.642 12.504 0.291 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.680 13.750 -0.539 1.00 0.00 H new ATOM 63 N LYS A 5 1.754 10.184 -0.948 1.00 0.00 N ATOM 64 CA LYS A 5 2.641 9.000 -0.766 1.00 0.00 C ATOM 65 C LYS A 5 3.567 9.215 0.433 1.00 0.00 C ATOM 66 O LYS A 5 3.820 10.330 0.842 1.00 0.00 O ATOM 67 CB LYS A 5 3.450 8.908 -2.060 1.00 0.00 C ATOM 68 CG LYS A 5 2.504 8.989 -3.260 1.00 0.00 C ATOM 69 CD LYS A 5 2.936 7.975 -4.321 1.00 0.00 C ATOM 70 CE LYS A 5 2.924 8.640 -5.700 1.00 0.00 C ATOM 71 NZ LYS A 5 1.497 8.609 -6.127 1.00 0.00 N ATOM 0 H LYS A 5 2.236 11.064 -1.132 1.00 0.00 H new ATOM 0 HA LYS A 5 2.078 8.087 -0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.180 9.717 -2.103 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.009 7.972 -2.086 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.481 8.787 -2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.515 9.996 -3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.934 7.600 -4.095 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.264 7.117 -4.314 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.299 9.662 -5.649 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.559 8.102 -6.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.406 9.048 -7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.170 7.623 -6.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.918 9.135 -5.441 1.00 0.00 H new ATOM 85 N CYS A 6 4.073 8.155 0.999 1.00 0.00 N ATOM 86 CA CYS A 6 4.982 8.300 2.172 1.00 0.00 C ATOM 87 C CYS A 6 6.442 8.371 1.699 1.00 0.00 C ATOM 88 O CYS A 6 6.795 9.205 0.889 1.00 0.00 O ATOM 89 CB CYS A 6 4.733 7.049 3.015 1.00 0.00 C ATOM 90 SG CYS A 6 2.991 6.989 3.503 1.00 0.00 S ATOM 0 H CYS A 6 3.897 7.195 0.701 1.00 0.00 H new ATOM 0 HA CYS A 6 4.796 9.211 2.741 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.994 6.156 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.370 7.061 3.900 1.00 0.00 H new ATOM 0 HG CYS A 6 2.417 5.968 2.939 1.00 0.00 H new ATOM 95 N SER A 7 7.293 7.512 2.194 1.00 0.00 N ATOM 96 CA SER A 7 8.720 7.548 1.761 1.00 0.00 C ATOM 97 C SER A 7 9.302 6.133 1.748 1.00 0.00 C ATOM 98 O SER A 7 8.591 5.159 1.600 1.00 0.00 O ATOM 99 CB SER A 7 9.427 8.410 2.804 1.00 0.00 C ATOM 100 OG SER A 7 10.657 8.880 2.268 1.00 0.00 O ATOM 0 H SER A 7 7.063 6.790 2.877 1.00 0.00 H new ATOM 0 HA SER A 7 8.838 7.949 0.754 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.795 9.252 3.086 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.609 7.830 3.709 1.00 0.00 H new ATOM 0 HG SER A 7 11.113 9.435 2.934 1.00 0.00 H new ATOM 106 N SER A 8 10.592 6.012 1.900 1.00 0.00 N ATOM 107 CA SER A 8 11.221 4.661 1.895 1.00 0.00 C ATOM 108 C SER A 8 11.159 4.040 3.293 1.00 0.00 C ATOM 109 O SER A 8 10.596 2.981 3.487 1.00 0.00 O ATOM 110 CB SER A 8 12.672 4.904 1.482 1.00 0.00 C ATOM 111 OG SER A 8 12.754 4.956 0.063 1.00 0.00 O ATOM 0 H SER A 8 11.238 6.791 2.028 1.00 0.00 H new ATOM 0 HA SER A 8 10.713 3.972 1.220 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.033 5.838 1.913 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.310 4.108 1.866 1.00 0.00 H new ATOM 0 HG SER A 8 13.683 5.114 -0.205 1.00 0.00 H new ATOM 117 N ASP A 9 11.735 4.689 4.267 1.00 0.00 N ATOM 118 CA ASP A 9 11.711 4.132 5.651 1.00 0.00 C ATOM 119 C ASP A 9 10.398 4.498 6.350 1.00 0.00 C ATOM 120 O ASP A 9 10.254 4.329 7.545 1.00 0.00 O ATOM 121 CB ASP A 9 12.898 4.786 6.360 1.00 0.00 C ATOM 122 CG ASP A 9 14.202 4.199 5.820 1.00 0.00 C ATOM 123 OD1 ASP A 9 14.485 4.413 4.652 1.00 0.00 O ATOM 124 OD2 ASP A 9 14.896 3.546 6.581 1.00 0.00 O ATOM 0 H ASP A 9 12.221 5.580 4.166 1.00 0.00 H new ATOM 0 HA ASP A 9 11.779 3.044 5.659 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.880 5.864 6.203 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.830 4.619 7.435 1.00 0.00 H new ATOM 129 N MET A 10 9.440 4.993 5.616 1.00 0.00 N ATOM 130 CA MET A 10 8.139 5.364 6.243 1.00 0.00 C ATOM 131 C MET A 10 7.103 4.264 6.001 1.00 0.00 C ATOM 132 O MET A 10 5.993 4.321 6.494 1.00 0.00 O ATOM 133 CB MET A 10 7.716 6.658 5.547 1.00 0.00 C ATOM 134 CG MET A 10 6.817 7.472 6.481 1.00 0.00 C ATOM 135 SD MET A 10 7.784 8.043 7.901 1.00 0.00 S ATOM 136 CE MET A 10 6.402 8.719 8.856 1.00 0.00 C ATOM 0 H MET A 10 9.501 5.157 4.611 1.00 0.00 H new ATOM 0 HA MET A 10 8.224 5.491 7.322 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.596 7.240 5.274 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.185 6.429 4.623 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.396 8.324 5.947 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.979 6.863 6.819 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.775 9.134 9.792 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.912 9.505 8.281 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.685 7.926 9.070 1.00 0.00 H new ATOM 146 N ASN A 11 7.457 3.261 5.246 1.00 0.00 N ATOM 147 CA ASN A 11 6.494 2.154 4.973 1.00 0.00 C ATOM 148 C ASN A 11 7.072 0.822 5.455 1.00 0.00 C ATOM 149 O ASN A 11 7.392 -0.049 4.670 1.00 0.00 O ATOM 150 CB ASN A 11 6.323 2.146 3.452 1.00 0.00 C ATOM 151 CG ASN A 11 5.404 0.992 3.047 1.00 0.00 C ATOM 152 OD1 ASN A 11 5.216 0.056 3.799 1.00 0.00 O ATOM 153 ND2 ASN A 11 4.820 1.019 1.880 1.00 0.00 N ATOM 0 H ASN A 11 8.371 3.159 4.806 1.00 0.00 H new ATOM 0 HA ASN A 11 5.544 2.294 5.490 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.902 3.094 3.118 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.293 2.039 2.967 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.206 0.255 1.599 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.978 1.805 1.249 1.00 0.00 H new ATOM 160 N GLY A 12 7.211 0.656 6.743 1.00 0.00 N ATOM 161 CA GLY A 12 7.769 -0.619 7.275 1.00 0.00 C ATOM 162 C GLY A 12 6.632 -1.605 7.547 1.00 0.00 C ATOM 163 O GLY A 12 6.754 -2.499 8.360 1.00 0.00 O ATOM 0 H GLY A 12 6.962 1.349 7.449 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.471 -1.047 6.559 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.326 -0.429 8.193 1.00 0.00 H new ATOM 167 N TYR A 13 5.526 -1.451 6.871 1.00 0.00 N ATOM 168 CA TYR A 13 4.383 -2.383 7.093 1.00 0.00 C ATOM 169 C TYR A 13 4.188 -3.278 5.874 1.00 0.00 C ATOM 170 O TYR A 13 4.078 -4.480 5.986 1.00 0.00 O ATOM 171 CB TYR A 13 3.162 -1.483 7.286 1.00 0.00 C ATOM 172 CG TYR A 13 1.907 -2.309 7.182 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.817 -3.515 7.879 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.835 -1.871 6.394 1.00 0.00 C ATOM 175 CE1 TYR A 13 0.658 -4.288 7.791 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.328 -2.645 6.306 1.00 0.00 C ATOM 177 CZ TYR A 13 -0.418 -3.854 7.005 1.00 0.00 C ATOM 178 OH TYR A 13 -1.563 -4.619 6.920 1.00 0.00 O ATOM 0 H TYR A 13 5.364 -0.722 6.176 1.00 0.00 H new ATOM 0 HA TYR A 13 4.550 -3.036 7.950 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.208 -0.993 8.259 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.155 -0.695 6.533 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.644 -3.850 8.487 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.906 -0.938 5.855 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.590 -5.222 8.329 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.156 -2.309 5.699 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.211 -4.174 6.335 1.00 0.00 H new ATOM 188 N CYS A 14 4.129 -2.697 4.712 1.00 0.00 N ATOM 189 CA CYS A 14 3.925 -3.515 3.481 1.00 0.00 C ATOM 190 C CYS A 14 5.270 -3.967 2.913 1.00 0.00 C ATOM 191 O CYS A 14 6.220 -3.211 2.853 1.00 0.00 O ATOM 192 CB CYS A 14 3.222 -2.606 2.466 1.00 0.00 C ATOM 193 SG CYS A 14 2.135 -1.414 3.299 1.00 0.00 S ATOM 0 H CYS A 14 4.213 -1.692 4.558 1.00 0.00 H new ATOM 0 HA CYS A 14 3.337 -4.406 3.701 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.966 -2.073 1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.639 -3.212 1.773 1.00 0.00 H new ATOM 0 HG CYS A 14 1.820 -1.864 4.477 1.00 0.00 H new ATOM 198 N LEU A 15 5.347 -5.191 2.485 1.00 0.00 N ATOM 199 CA LEU A 15 6.619 -5.708 1.900 1.00 0.00 C ATOM 200 C LEU A 15 6.629 -5.494 0.383 1.00 0.00 C ATOM 201 O LEU A 15 7.602 -5.042 -0.187 1.00 0.00 O ATOM 202 CB LEU A 15 6.636 -7.205 2.223 1.00 0.00 C ATOM 203 CG LEU A 15 6.571 -7.425 3.735 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.019 -8.851 4.063 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.491 -6.429 4.447 1.00 0.00 C ATOM 0 H LEU A 15 4.581 -5.864 2.513 1.00 0.00 H new ATOM 0 HA LEU A 15 7.491 -5.195 2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.791 -7.697 1.741 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.542 -7.660 1.822 1.00 0.00 H new ATOM 0 HG LEU A 15 5.546 -7.274 4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.973 -9.008 5.141 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.361 -9.563 3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.042 -8.999 3.718 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.440 -6.592 5.524 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.516 -6.574 4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.173 -5.412 4.218 1.00 0.00 H new ATOM 217 N HIS A 16 5.553 -5.839 -0.277 1.00 0.00 N ATOM 218 CA HIS A 16 5.495 -5.681 -1.762 1.00 0.00 C ATOM 219 C HIS A 16 4.360 -4.728 -2.149 1.00 0.00 C ATOM 220 O HIS A 16 3.232 -5.138 -2.336 1.00 0.00 O ATOM 221 CB HIS A 16 5.222 -7.095 -2.297 1.00 0.00 C ATOM 222 CG HIS A 16 6.021 -8.088 -1.498 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.624 -8.483 -0.234 1.00 0.00 N ATOM 224 CD2 HIS A 16 7.207 -8.734 -1.739 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.556 -9.325 0.242 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.545 -9.515 -0.636 1.00 0.00 N ATOM 0 H HIS A 16 4.710 -6.224 0.149 1.00 0.00 H new ATOM 0 HA HIS A 16 6.413 -5.260 -2.172 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.159 -7.325 -2.227 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.492 -7.157 -3.351 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.789 -8.650 -2.645 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.511 -9.791 1.215 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.370 -10.105 -0.523 1.00 0.00 H new ATOM 234 N GLY A 17 4.649 -3.462 -2.267 1.00 0.00 N ATOM 235 CA GLY A 17 3.585 -2.486 -2.640 1.00 0.00 C ATOM 236 C GLY A 17 4.091 -1.062 -2.401 1.00 0.00 C ATOM 237 O GLY A 17 5.266 -0.838 -2.194 1.00 0.00 O ATOM 0 H GLY A 17 5.575 -3.060 -2.122 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.310 -2.614 -3.687 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.687 -2.668 -2.050 1.00 0.00 H new ATOM 241 N GLN A 18 3.211 -0.097 -2.428 1.00 0.00 N ATOM 242 CA GLN A 18 3.645 1.312 -2.201 1.00 0.00 C ATOM 243 C GLN A 18 2.805 1.954 -1.093 1.00 0.00 C ATOM 244 O GLN A 18 1.759 1.455 -0.727 1.00 0.00 O ATOM 245 CB GLN A 18 3.405 2.020 -3.535 1.00 0.00 C ATOM 246 CG GLN A 18 4.740 2.223 -4.254 1.00 0.00 C ATOM 247 CD GLN A 18 4.490 2.846 -5.630 1.00 0.00 C ATOM 248 OE1 GLN A 18 5.059 2.417 -6.615 1.00 0.00 O ATOM 249 NE2 GLN A 18 3.659 3.846 -5.741 1.00 0.00 N ATOM 0 H GLN A 18 2.213 -0.223 -2.597 1.00 0.00 H new ATOM 0 HA GLN A 18 4.687 1.377 -1.886 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.732 1.429 -4.156 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.921 2.982 -3.366 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.389 2.869 -3.663 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.255 1.269 -4.363 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.181 4.206 -4.915 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.487 4.267 -6.654 1.00 0.00 H new ATOM 258 N CYS A 19 3.255 3.055 -0.556 1.00 0.00 N ATOM 259 CA CYS A 19 2.482 3.725 0.528 1.00 0.00 C ATOM 260 C CYS A 19 1.609 4.840 -0.053 1.00 0.00 C ATOM 261 O CYS A 19 2.047 5.623 -0.873 1.00 0.00 O ATOM 262 CB CYS A 19 3.541 4.304 1.468 1.00 0.00 C ATOM 263 SG CYS A 19 3.041 4.023 3.185 1.00 0.00 S ATOM 0 H CYS A 19 4.124 3.519 -0.821 1.00 0.00 H new ATOM 0 HA CYS A 19 1.812 3.037 1.043 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.507 3.836 1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.662 5.371 1.283 1.00 0.00 H new ATOM 0 HG CYS A 19 3.310 5.079 3.894 1.00 0.00 H new ATOM 268 N ILE A 20 0.377 4.916 0.367 1.00 0.00 N ATOM 269 CA ILE A 20 -0.531 5.978 -0.156 1.00 0.00 C ATOM 270 C ILE A 20 -1.298 6.623 1.003 1.00 0.00 C ATOM 271 O ILE A 20 -1.214 6.179 2.131 1.00 0.00 O ATOM 272 CB ILE A 20 -1.486 5.250 -1.101 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.694 4.285 -1.988 1.00 0.00 C ATOM 274 CG2 ILE A 20 -2.210 6.267 -1.980 1.00 0.00 C ATOM 275 CD1 ILE A 20 0.281 5.076 -2.861 1.00 0.00 C ATOM 0 H ILE A 20 -0.042 4.287 1.052 1.00 0.00 H new ATOM 0 HA ILE A 20 0.008 6.777 -0.665 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.215 4.691 -0.515 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.149 3.571 -1.370 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.375 3.709 -2.615 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.891 5.746 -2.654 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.776 6.954 -1.351 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.480 6.828 -2.564 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.844 4.389 -3.492 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.275 5.772 -3.489 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.970 5.632 -2.225 1.00 0.00 H new ATOM 287 N TYR A 21 -2.044 7.666 0.745 1.00 0.00 N ATOM 288 CA TYR A 21 -2.799 8.321 1.851 1.00 0.00 C ATOM 289 C TYR A 21 -4.150 8.835 1.344 1.00 0.00 C ATOM 290 O TYR A 21 -4.225 9.546 0.362 1.00 0.00 O ATOM 291 CB TYR A 21 -1.911 9.482 2.292 1.00 0.00 C ATOM 292 CG TYR A 21 -2.669 10.360 3.256 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.556 11.327 2.770 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.481 10.212 4.635 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.258 12.145 3.665 1.00 0.00 C ATOM 296 CE2 TYR A 21 -3.181 11.029 5.530 1.00 0.00 C ATOM 297 CZ TYR A 21 -4.070 11.995 5.044 1.00 0.00 C ATOM 298 OH TYR A 21 -4.760 12.803 5.926 1.00 0.00 O ATOM 0 H TYR A 21 -2.162 8.089 -0.176 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.014 7.635 2.670 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.006 9.102 2.765 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.597 10.063 1.425 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.699 11.443 1.706 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.795 9.466 5.009 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.944 12.891 3.291 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.036 10.914 6.594 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.515 12.568 6.845 1.00 0.00 H new ATOM 308 N LEU A 22 -5.217 8.480 2.006 1.00 0.00 N ATOM 309 CA LEU A 22 -6.562 8.949 1.557 1.00 0.00 C ATOM 310 C LEU A 22 -6.914 10.283 2.222 1.00 0.00 C ATOM 311 O LEU A 22 -6.751 10.456 3.414 1.00 0.00 O ATOM 312 CB LEU A 22 -7.534 7.857 2.005 1.00 0.00 C ATOM 313 CG LEU A 22 -7.951 7.014 0.800 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.898 7.823 -0.087 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.711 6.620 -0.006 1.00 0.00 C ATOM 0 H LEU A 22 -5.218 7.887 2.836 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.599 9.114 0.480 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -7.064 7.225 2.758 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -8.412 8.306 2.469 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.458 6.114 1.148 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -9.195 7.221 -0.946 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.783 8.101 0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.392 8.724 -0.433 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.011 6.019 -0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.202 7.519 -0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.036 6.041 0.624 1.00 0.00 H new ATOM 327 N VAL A 23 -7.399 11.229 1.461 1.00 0.00 N ATOM 328 CA VAL A 23 -7.763 12.548 2.056 1.00 0.00 C ATOM 329 C VAL A 23 -9.227 12.545 2.511 1.00 0.00 C ATOM 330 O VAL A 23 -9.588 13.207 3.464 1.00 0.00 O ATOM 331 CB VAL A 23 -7.546 13.573 0.944 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.485 13.272 -0.225 1.00 0.00 C ATOM 333 CG2 VAL A 23 -7.840 14.971 1.493 1.00 0.00 C ATOM 0 H VAL A 23 -7.558 11.146 0.457 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.160 12.776 2.935 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.515 13.523 0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.328 14.005 -1.016 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.279 12.273 -0.609 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.519 13.323 0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -7.688 15.710 0.706 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.873 15.016 1.839 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.169 15.184 2.325 1.00 0.00 H new ATOM 343 N ASP A 24 -10.070 11.798 1.850 1.00 0.00 N ATOM 344 CA ASP A 24 -11.502 11.752 2.269 1.00 0.00 C ATOM 345 C ASP A 24 -11.630 10.838 3.487 1.00 0.00 C ATOM 346 O ASP A 24 -12.589 10.893 4.231 1.00 0.00 O ATOM 347 CB ASP A 24 -12.255 11.169 1.072 1.00 0.00 C ATOM 348 CG ASP A 24 -11.605 9.848 0.654 1.00 0.00 C ATOM 349 OD1 ASP A 24 -11.436 8.996 1.511 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.289 9.710 -0.516 1.00 0.00 O ATOM 0 H ASP A 24 -9.832 11.221 1.043 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.897 12.730 2.544 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -13.301 11.006 1.331 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.239 11.874 0.240 1.00 0.00 H new ATOM 355 N MET A 25 -10.641 10.018 3.699 1.00 0.00 N ATOM 356 CA MET A 25 -10.642 9.104 4.870 1.00 0.00 C ATOM 357 C MET A 25 -9.236 9.096 5.464 1.00 0.00 C ATOM 358 O MET A 25 -8.563 8.086 5.473 1.00 0.00 O ATOM 359 CB MET A 25 -11.005 7.728 4.310 1.00 0.00 C ATOM 360 CG MET A 25 -11.446 6.813 5.453 1.00 0.00 C ATOM 361 SD MET A 25 -11.768 5.152 4.807 1.00 0.00 S ATOM 362 CE MET A 25 -12.422 4.437 6.336 1.00 0.00 C ATOM 0 H MET A 25 -9.819 9.942 3.100 1.00 0.00 H new ATOM 0 HA MET A 25 -11.341 9.400 5.652 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.805 7.822 3.576 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.148 7.296 3.794 1.00 0.00 H new ATOM 0 HG2 MET A 25 -10.673 6.773 6.220 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.344 7.211 5.926 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.691 3.395 6.164 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.664 4.492 7.117 1.00 0.00 H new ATOM 0 HE3 MET A 25 -13.306 4.993 6.649 1.00 0.00 H new ATOM 372 N SER A 26 -8.789 10.240 5.928 1.00 0.00 N ATOM 373 CA SER A 26 -7.415 10.361 6.503 1.00 0.00 C ATOM 374 C SER A 26 -6.962 9.045 7.128 1.00 0.00 C ATOM 375 O SER A 26 -7.204 8.762 8.285 1.00 0.00 O ATOM 376 CB SER A 26 -7.523 11.458 7.555 1.00 0.00 C ATOM 377 OG SER A 26 -6.905 11.024 8.761 1.00 0.00 O ATOM 0 H SER A 26 -9.328 11.106 5.931 1.00 0.00 H new ATOM 0 HA SER A 26 -6.675 10.600 5.739 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.044 12.369 7.196 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.570 11.699 7.737 1.00 0.00 H new ATOM 0 HG SER A 26 -7.383 10.243 9.111 1.00 0.00 H new ATOM 383 N GLN A 27 -6.301 8.245 6.347 1.00 0.00 N ATOM 384 CA GLN A 27 -5.807 6.932 6.841 1.00 0.00 C ATOM 385 C GLN A 27 -4.679 6.439 5.931 1.00 0.00 C ATOM 386 O GLN A 27 -4.670 6.703 4.743 1.00 0.00 O ATOM 387 CB GLN A 27 -7.017 5.999 6.760 1.00 0.00 C ATOM 388 CG GLN A 27 -6.546 4.543 6.805 1.00 0.00 C ATOM 389 CD GLN A 27 -7.291 3.797 7.913 1.00 0.00 C ATOM 390 OE1 GLN A 27 -7.870 2.755 7.677 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.303 4.291 9.121 1.00 0.00 N ATOM 0 H GLN A 27 -6.078 8.447 5.372 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.408 6.983 7.854 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -7.698 6.197 7.588 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -7.571 6.184 5.840 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.727 4.062 5.844 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.472 4.503 6.985 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.817 5.166 9.319 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.798 3.802 9.867 1.00 0.00 H new ATOM 400 N ASN A 28 -3.730 5.733 6.473 1.00 0.00 N ATOM 401 CA ASN A 28 -2.608 5.232 5.631 1.00 0.00 C ATOM 402 C ASN A 28 -3.120 4.182 4.642 1.00 0.00 C ATOM 403 O ASN A 28 -3.415 3.061 5.006 1.00 0.00 O ATOM 404 CB ASN A 28 -1.618 4.610 6.615 1.00 0.00 C ATOM 405 CG ASN A 28 -0.661 5.689 7.126 1.00 0.00 C ATOM 406 OD1 ASN A 28 -0.824 6.194 8.219 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.338 6.064 6.375 1.00 0.00 N ATOM 0 H ASN A 28 -3.681 5.481 7.460 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.147 6.025 5.041 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.154 4.159 7.450 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.057 3.812 6.128 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.983 6.782 6.705 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.474 5.639 5.458 1.00 0.00 H new ATOM 414 N TYR A 29 -3.229 4.542 3.394 1.00 0.00 N ATOM 415 CA TYR A 29 -3.723 3.571 2.376 1.00 0.00 C ATOM 416 C TYR A 29 -2.557 2.753 1.815 1.00 0.00 C ATOM 417 O TYR A 29 -1.925 3.136 0.850 1.00 0.00 O ATOM 418 CB TYR A 29 -4.347 4.439 1.288 1.00 0.00 C ATOM 419 CG TYR A 29 -5.173 3.576 0.366 1.00 0.00 C ATOM 420 CD1 TYR A 29 -4.549 2.622 -0.448 1.00 0.00 C ATOM 421 CD2 TYR A 29 -6.564 3.727 0.324 1.00 0.00 C ATOM 422 CE1 TYR A 29 -5.313 1.821 -1.303 1.00 0.00 C ATOM 423 CE2 TYR A 29 -7.330 2.926 -0.532 1.00 0.00 C ATOM 424 CZ TYR A 29 -6.704 1.973 -1.345 1.00 0.00 C ATOM 425 OH TYR A 29 -7.458 1.184 -2.189 1.00 0.00 O ATOM 0 H TYR A 29 -2.997 5.468 3.034 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.435 2.857 2.789 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.972 5.211 1.738 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.567 4.949 0.723 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.476 2.505 -0.415 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -7.047 4.461 0.952 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.830 1.086 -1.930 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -8.403 3.043 -0.565 1.00 0.00 H new ATOM 0 HH TYR A 29 -8.405 1.416 -2.095 1.00 0.00 H new ATOM 435 N CYS A 30 -2.261 1.634 2.416 1.00 0.00 N ATOM 436 CA CYS A 30 -1.132 0.798 1.919 1.00 0.00 C ATOM 437 C CYS A 30 -1.583 -0.068 0.739 1.00 0.00 C ATOM 438 O CYS A 30 -2.416 -0.941 0.879 1.00 0.00 O ATOM 439 CB CYS A 30 -0.744 -0.076 3.110 1.00 0.00 C ATOM 440 SG CYS A 30 0.397 0.841 4.173 1.00 0.00 S ATOM 0 H CYS A 30 -2.752 1.262 3.229 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.298 1.401 1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.633 -0.362 3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.276 -0.997 2.763 1.00 0.00 H new ATOM 0 HG CYS A 30 1.533 0.212 4.234 1.00 0.00 H new ATOM 445 N ARG A 31 -1.033 0.163 -0.424 1.00 0.00 N ATOM 446 CA ARG A 31 -1.427 -0.650 -1.610 1.00 0.00 C ATOM 447 C ARG A 31 -0.454 -1.819 -1.794 1.00 0.00 C ATOM 448 O ARG A 31 0.698 -1.632 -2.130 1.00 0.00 O ATOM 449 CB ARG A 31 -1.341 0.310 -2.800 1.00 0.00 C ATOM 450 CG ARG A 31 -1.328 -0.490 -4.105 1.00 0.00 C ATOM 451 CD ARG A 31 -2.583 -1.362 -4.183 1.00 0.00 C ATOM 452 NE ARG A 31 -3.683 -0.420 -4.535 1.00 0.00 N ATOM 453 CZ ARG A 31 -4.219 -0.460 -5.723 1.00 0.00 C ATOM 454 NH1 ARG A 31 -4.834 -1.539 -6.126 1.00 0.00 N ATOM 455 NH2 ARG A 31 -4.140 0.578 -6.509 1.00 0.00 N ATOM 0 H ARG A 31 -0.329 0.879 -0.603 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.424 -1.077 -1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.189 0.995 -2.790 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.439 0.918 -2.725 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.289 0.187 -4.958 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.435 -1.114 -4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.475 -2.143 -4.936 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.778 -1.860 -3.233 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.016 0.255 -3.847 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.895 -2.351 -5.511 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.253 -1.570 -7.055 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.659 1.421 -6.194 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.559 0.547 -7.438 1.00 0.00 H new ATOM 469 N CYS A 32 -0.908 -3.023 -1.573 1.00 0.00 N ATOM 470 CA CYS A 32 -0.004 -4.201 -1.735 1.00 0.00 C ATOM 471 C CYS A 32 0.126 -4.574 -3.215 1.00 0.00 C ATOM 472 O CYS A 32 -0.487 -3.971 -4.074 1.00 0.00 O ATOM 473 CB CYS A 32 -0.666 -5.340 -0.954 1.00 0.00 C ATOM 474 SG CYS A 32 -0.535 -5.009 0.821 1.00 0.00 S ATOM 0 H CYS A 32 -1.862 -3.243 -1.288 1.00 0.00 H new ATOM 0 HA CYS A 32 1.001 -3.992 -1.368 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.713 -5.432 -1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.185 -6.288 -1.195 1.00 0.00 H new ATOM 0 HG CYS A 32 0.692 -5.198 1.208 1.00 0.00 H new ATOM 479 N GLU A 33 0.919 -5.566 -3.517 1.00 0.00 N ATOM 480 CA GLU A 33 1.092 -5.981 -4.936 1.00 0.00 C ATOM 481 C GLU A 33 -0.089 -6.857 -5.370 1.00 0.00 C ATOM 482 O GLU A 33 -0.642 -7.607 -4.585 1.00 0.00 O ATOM 483 CB GLU A 33 2.405 -6.768 -4.950 1.00 0.00 C ATOM 484 CG GLU A 33 2.534 -7.536 -6.262 1.00 0.00 C ATOM 485 CD GLU A 33 3.738 -8.477 -6.190 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.696 -8.132 -5.518 1.00 0.00 O ATOM 487 OE2 GLU A 33 3.683 -9.528 -6.808 1.00 0.00 O ATOM 0 H GLU A 33 1.455 -6.108 -2.839 1.00 0.00 H new ATOM 0 HA GLU A 33 1.122 -5.138 -5.627 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.248 -6.088 -4.832 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.434 -7.460 -4.109 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.625 -8.106 -6.452 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.653 -6.840 -7.092 1.00 0.00 H new ATOM 494 N VAL A 34 -0.487 -6.765 -6.612 1.00 0.00 N ATOM 495 CA VAL A 34 -1.645 -7.579 -7.098 1.00 0.00 C ATOM 496 C VAL A 34 -1.254 -9.048 -7.329 1.00 0.00 C ATOM 497 O VAL A 34 -1.826 -9.724 -8.161 1.00 0.00 O ATOM 498 CB VAL A 34 -2.057 -6.925 -8.417 1.00 0.00 C ATOM 499 CG1 VAL A 34 -3.441 -7.431 -8.828 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.109 -5.405 -8.239 1.00 0.00 C ATOM 0 H VAL A 34 -0.060 -6.160 -7.314 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.452 -7.596 -6.366 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.330 -7.179 -9.189 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.734 -6.965 -9.768 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.410 -8.513 -8.954 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.166 -7.176 -8.055 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.403 -4.938 -9.179 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.836 -5.154 -7.467 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.125 -5.039 -7.944 1.00 0.00 H new ATOM 510 N GLY A 35 -0.302 -9.552 -6.594 1.00 0.00 N ATOM 511 CA GLY A 35 0.103 -10.973 -6.758 1.00 0.00 C ATOM 512 C GLY A 35 0.044 -11.662 -5.393 1.00 0.00 C ATOM 513 O GLY A 35 0.241 -12.856 -5.279 1.00 0.00 O ATOM 0 H GLY A 35 0.215 -9.036 -5.882 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -0.559 -11.475 -7.463 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.111 -11.033 -7.168 1.00 0.00 H new ATOM 517 N TYR A 36 -0.230 -10.914 -4.353 1.00 0.00 N ATOM 518 CA TYR A 36 -0.310 -11.518 -2.994 1.00 0.00 C ATOM 519 C TYR A 36 -1.766 -11.850 -2.666 1.00 0.00 C ATOM 520 O TYR A 36 -2.677 -11.277 -3.231 1.00 0.00 O ATOM 521 CB TYR A 36 0.217 -10.424 -2.065 1.00 0.00 C ATOM 522 CG TYR A 36 1.713 -10.553 -1.942 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.549 -9.990 -2.919 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.267 -11.242 -0.858 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.936 -10.118 -2.809 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.657 -11.371 -0.752 1.00 0.00 C ATOM 527 CZ TYR A 36 4.490 -10.809 -1.727 1.00 0.00 C ATOM 528 OH TYR A 36 5.858 -10.943 -1.623 1.00 0.00 O ATOM 0 H TYR A 36 -0.402 -9.909 -4.390 1.00 0.00 H new ATOM 0 HA TYR A 36 0.257 -12.444 -2.901 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.044 -9.441 -2.457 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.249 -10.509 -1.083 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.120 -9.458 -3.755 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.624 -11.673 -0.105 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.580 -9.683 -3.559 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.087 -11.905 0.083 1.00 0.00 H new ATOM 0 HH TYR A 36 6.083 -11.883 -1.462 1.00 0.00 H new ATOM 538 N THR A 37 -2.009 -12.760 -1.760 1.00 0.00 N ATOM 539 CA THR A 37 -3.438 -13.082 -1.435 1.00 0.00 C ATOM 540 C THR A 37 -3.807 -12.555 -0.048 1.00 0.00 C ATOM 541 O THR A 37 -4.462 -13.222 0.728 1.00 0.00 O ATOM 542 CB THR A 37 -3.564 -14.607 -1.489 1.00 0.00 C ATOM 543 OG1 THR A 37 -4.911 -14.972 -1.223 1.00 0.00 O ATOM 544 CG2 THR A 37 -2.652 -15.248 -0.444 1.00 0.00 C ATOM 0 H THR A 37 -1.304 -13.284 -1.241 1.00 0.00 H new ATOM 0 HA THR A 37 -4.118 -12.610 -2.144 1.00 0.00 H new ATOM 0 HB THR A 37 -3.270 -14.956 -2.479 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.187 -14.598 -0.360 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.750 -16.333 -0.492 1.00 0.00 H new ATOM 0 HG22 THR A 37 -1.618 -14.968 -0.643 1.00 0.00 H new ATOM 0 HG23 THR A 37 -2.937 -14.901 0.549 1.00 0.00 H new ATOM 552 N GLY A 38 -3.401 -11.356 0.262 1.00 0.00 N ATOM 553 CA GLY A 38 -3.736 -10.774 1.590 1.00 0.00 C ATOM 554 C GLY A 38 -3.579 -9.256 1.528 1.00 0.00 C ATOM 555 O GLY A 38 -2.918 -8.728 0.657 1.00 0.00 O ATOM 0 H GLY A 38 -2.850 -10.753 -0.349 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.757 -11.035 1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.082 -11.188 2.357 1.00 0.00 H new ATOM 559 N VAL A 39 -4.167 -8.546 2.451 1.00 0.00 N ATOM 560 CA VAL A 39 -4.030 -7.062 2.443 1.00 0.00 C ATOM 561 C VAL A 39 -2.773 -6.659 3.218 1.00 0.00 C ATOM 562 O VAL A 39 -2.743 -5.652 3.898 1.00 0.00 O ATOM 563 CB VAL A 39 -5.287 -6.540 3.143 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.187 -6.811 4.645 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.410 -5.034 2.904 1.00 0.00 C ATOM 0 H VAL A 39 -4.734 -8.927 3.208 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.934 -6.655 1.436 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.164 -7.047 2.742 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.083 -6.439 5.142 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.096 -7.884 4.816 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.311 -6.304 5.049 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.304 -4.659 3.401 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.532 -4.529 3.306 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.481 -4.840 1.834 1.00 0.00 H new ATOM 575 N ARG A 40 -1.738 -7.449 3.124 1.00 0.00 N ATOM 576 CA ARG A 40 -0.482 -7.133 3.858 1.00 0.00 C ATOM 577 C ARG A 40 0.737 -7.517 3.014 1.00 0.00 C ATOM 578 O ARG A 40 1.856 -7.480 3.480 1.00 0.00 O ATOM 579 CB ARG A 40 -0.550 -8.001 5.114 1.00 0.00 C ATOM 580 CG ARG A 40 0.198 -7.328 6.259 1.00 0.00 C ATOM 581 CD ARG A 40 1.266 -8.287 6.782 1.00 0.00 C ATOM 582 NE ARG A 40 2.167 -8.519 5.620 1.00 0.00 N ATOM 583 CZ ARG A 40 3.363 -7.994 5.617 1.00 0.00 C ATOM 584 NH1 ARG A 40 3.537 -6.766 5.215 1.00 0.00 N ATOM 585 NH2 ARG A 40 4.385 -8.698 6.022 1.00 0.00 N ATOM 0 H ARG A 40 -1.710 -8.303 2.567 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.387 -6.072 4.087 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.590 -8.165 5.396 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.116 -8.980 4.912 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.658 -6.402 5.916 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.495 -7.063 7.058 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.808 -7.855 7.623 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.824 -9.219 7.132 1.00 0.00 H new ATOM 0 HE ARG A 40 1.852 -9.084 4.831 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.738 -6.214 4.902 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.472 -6.358 5.213 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.249 -9.657 6.341 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.319 -8.289 6.020 1.00 0.00 H new ATOM 599 N CYS A 41 0.526 -7.886 1.775 1.00 0.00 N ATOM 600 CA CYS A 41 1.662 -8.291 0.884 1.00 0.00 C ATOM 601 C CYS A 41 2.761 -9.002 1.683 1.00 0.00 C ATOM 602 O CYS A 41 3.780 -8.430 2.014 1.00 0.00 O ATOM 603 CB CYS A 41 2.197 -7.004 0.230 1.00 0.00 C ATOM 604 SG CYS A 41 2.319 -5.662 1.438 1.00 0.00 S ATOM 0 H CYS A 41 -0.394 -7.925 1.336 1.00 0.00 H new ATOM 0 HA CYS A 41 1.325 -8.997 0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.177 -7.195 -0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.538 -6.705 -0.585 1.00 0.00 H new ATOM 0 HG CYS A 41 2.568 -6.158 2.614 1.00 0.00 H new ATOM 609 N GLU A 42 2.554 -10.257 1.988 1.00 0.00 N ATOM 610 CA GLU A 42 3.580 -11.034 2.753 1.00 0.00 C ATOM 611 C GLU A 42 3.650 -12.470 2.232 1.00 0.00 C ATOM 612 O GLU A 42 4.704 -13.075 2.199 1.00 0.00 O ATOM 613 CB GLU A 42 3.117 -11.014 4.208 1.00 0.00 C ATOM 614 CG GLU A 42 3.826 -12.121 4.992 1.00 0.00 C ATOM 615 CD GLU A 42 3.258 -12.187 6.411 1.00 0.00 C ATOM 616 OE1 GLU A 42 2.150 -11.715 6.606 1.00 0.00 O ATOM 617 OE2 GLU A 42 3.940 -12.707 7.277 1.00 0.00 O ATOM 0 H GLU A 42 1.715 -10.781 1.740 1.00 0.00 H new ATOM 0 HA GLU A 42 4.576 -10.604 2.646 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.333 -10.044 4.655 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.037 -11.155 4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.692 -13.079 4.490 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.898 -11.927 5.027 1.00 0.00 H new ATOM 624 N HIS A 43 2.546 -13.019 1.803 1.00 0.00 N ATOM 625 CA HIS A 43 2.576 -14.401 1.266 1.00 0.00 C ATOM 626 C HIS A 43 2.127 -14.390 -0.198 1.00 0.00 C ATOM 627 O HIS A 43 0.989 -14.071 -0.524 1.00 0.00 O ATOM 628 CB HIS A 43 1.622 -15.218 2.143 1.00 0.00 C ATOM 629 CG HIS A 43 0.322 -14.488 2.318 1.00 0.00 C ATOM 630 ND1 HIS A 43 -0.023 -13.387 3.060 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 -0.837 -14.896 1.683 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -1.376 -13.112 2.890 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -1.818 -14.052 2.049 1.00 0.00 N flip ATOM 0 H HIS A 43 1.630 -12.569 1.803 1.00 0.00 H new ATOM 0 HA HIS A 43 3.576 -14.834 1.289 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.442 -16.192 1.687 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.078 -15.401 3.116 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.616 -12.851 3.647 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -0.936 -15.739 1.015 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.946 -12.312 3.340 1.00 0.00 H new ATOM 641 N PHE A 44 3.026 -14.727 -1.082 1.00 0.00 N ATOM 642 CA PHE A 44 2.694 -14.737 -2.530 1.00 0.00 C ATOM 643 C PHE A 44 1.913 -16.005 -2.860 1.00 0.00 C ATOM 644 O PHE A 44 2.469 -17.070 -3.041 1.00 0.00 O ATOM 645 CB PHE A 44 4.049 -14.726 -3.236 1.00 0.00 C ATOM 646 CG PHE A 44 3.860 -14.422 -4.705 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.270 -13.216 -5.100 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.280 -15.346 -5.668 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.100 -12.934 -6.460 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.109 -15.064 -7.029 1.00 0.00 C ATOM 651 CZ PHE A 44 3.519 -13.858 -7.424 1.00 0.00 C ATOM 0 H PHE A 44 3.984 -14.998 -0.858 1.00 0.00 H new ATOM 0 HA PHE A 44 2.076 -13.893 -2.836 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.700 -13.979 -2.782 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.540 -15.692 -3.116 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.946 -12.504 -4.356 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.736 -16.276 -5.362 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.645 -12.003 -6.766 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.432 -15.777 -7.773 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.387 -13.640 -8.474 1.00 0.00 H new ATOM 661 N PHE A 45 0.621 -15.890 -2.919 1.00 0.00 N ATOM 662 CA PHE A 45 -0.232 -17.071 -3.212 1.00 0.00 C ATOM 663 C PHE A 45 0.044 -17.597 -4.629 1.00 0.00 C ATOM 664 O PHE A 45 -0.425 -18.651 -5.012 1.00 0.00 O ATOM 665 CB PHE A 45 -1.656 -16.523 -3.057 1.00 0.00 C ATOM 666 CG PHE A 45 -2.285 -16.237 -4.405 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.906 -17.267 -5.121 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.245 -14.942 -4.936 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.488 -17.003 -6.366 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.826 -14.678 -6.182 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.448 -15.708 -6.897 1.00 0.00 C ATOM 0 H PHE A 45 0.112 -15.018 -2.775 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.048 -17.922 -2.556 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.268 -17.243 -2.513 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.634 -15.610 -2.462 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.936 -18.266 -4.712 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.766 -14.147 -4.384 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.968 -17.798 -6.917 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.794 -13.679 -6.592 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.897 -15.504 -7.858 1.00 0.00 H new ATOM 681 N LEU A 46 0.799 -16.869 -5.406 1.00 0.00 N ATOM 682 CA LEU A 46 1.102 -17.327 -6.792 1.00 0.00 C ATOM 683 C LEU A 46 2.475 -18.003 -6.838 1.00 0.00 C ATOM 684 O LEU A 46 3.229 -17.834 -5.894 1.00 0.00 O ATOM 685 CB LEU A 46 1.101 -16.054 -7.637 1.00 0.00 C ATOM 686 CG LEU A 46 -0.334 -15.551 -7.803 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.332 -14.024 -7.897 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.936 -16.137 -9.081 1.00 0.00 C ATOM 689 OXT LEU A 46 2.747 -18.679 -7.817 1.00 0.00 O ATOM 0 H LEU A 46 1.219 -15.978 -5.141 1.00 0.00 H new ATOM 0 HA LEU A 46 0.378 -18.057 -7.154 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.713 -15.288 -7.160 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.543 -16.253 -8.613 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.928 -15.863 -6.944 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.355 -13.665 -8.015 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.097 -13.604 -6.987 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.263 -13.713 -8.756 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.959 -15.778 -9.199 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.341 -15.826 -9.939 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.938 -17.225 -9.016 1.00 0.00 H new