USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 336 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 37 THR OG1 : rot 16:sc= 0.604! USER MOD Set 1.2: A 43 HIS :FLIP no HD1:sc= -12.6! C(o=-14!,f=-12!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -11.2! C(o=-18!,f=-20!) USER MOD Set 2.2: A 36 TYR OH : rot -140:sc= -6.47! USER MOD Set 3.1: A 32 CYS SG : rot -117:sc= 0.451! USER MOD Set 3.2: A 41 CYS SG : rot -113:sc= -8.27! USER MOD Set 4.1: A 6 CYS SG : rot -141:sc= -0.894! USER MOD Set 4.2: A 14 CYS SG : rot -147:sc= -0.786! USER MOD Set 4.3: A 19 CYS SG : rot -88:sc= -0.515! USER MOD Set 4.4: A 28 ASN : amide:sc= -0.0119 K(o=-2.1,f=-3) USER MOD Set 4.5: A 30 CYS SG : rot -157:sc= 0.131! USER MOD Single : A 1 VAL N :NH3+ 149:sc= -0.0209 (180deg=-0.655) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -125:sc= 0.201 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 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 11 ASN : amide:sc= -0.202 K(o=-0.2,f=-2!) USER MOD Single : A 13 TYR OH : rot -113:sc= 0.0214 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 30:sc= -1.21 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -63:sc= 1.04 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -10.705 13.045 -4.359 1.00 0.00 N ATOM 2 CA VAL A 1 -9.726 12.001 -4.775 1.00 0.00 C ATOM 3 C VAL A 1 -8.302 12.561 -4.731 1.00 0.00 C ATOM 4 O VAL A 1 -7.597 12.570 -5.721 1.00 0.00 O ATOM 5 CB VAL A 1 -10.116 11.641 -6.209 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.744 12.793 -7.143 1.00 0.00 C ATOM 7 CG2 VAL A 1 -9.368 10.376 -6.637 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.607 12.893 -4.855 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.860 12.986 -3.332 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.332 13.986 -4.599 1.00 0.00 H new ATOM 0 HA VAL A 1 -9.745 11.133 -4.117 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.190 11.464 -6.261 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -10.022 12.537 -8.165 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -10.275 13.695 -6.838 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.670 12.970 -7.093 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -9.645 10.118 -7.659 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -8.294 10.554 -6.586 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -9.632 9.554 -5.971 1.00 0.00 H new ATOM 19 N SER A 2 -7.873 13.029 -3.591 1.00 0.00 N ATOM 20 CA SER A 2 -6.495 13.589 -3.486 1.00 0.00 C ATOM 21 C SER A 2 -5.605 12.654 -2.662 1.00 0.00 C ATOM 22 O SER A 2 -5.653 12.647 -1.449 1.00 0.00 O ATOM 23 CB SER A 2 -6.666 14.930 -2.774 1.00 0.00 C ATOM 24 OG SER A 2 -5.991 15.941 -3.509 1.00 0.00 O ATOM 0 H SER A 2 -8.416 13.048 -2.728 1.00 0.00 H new ATOM 0 HA SER A 2 -6.020 13.702 -4.461 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.724 15.175 -2.684 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.265 14.871 -1.762 1.00 0.00 H new ATOM 0 HG SER A 2 -6.100 16.803 -3.056 1.00 0.00 H new ATOM 30 N ILE A 3 -4.793 11.869 -3.311 1.00 0.00 N ATOM 31 CA ILE A 3 -3.898 10.939 -2.564 1.00 0.00 C ATOM 32 C ILE A 3 -2.437 11.222 -2.907 1.00 0.00 C ATOM 33 O ILE A 3 -2.125 11.762 -3.950 1.00 0.00 O ATOM 34 CB ILE A 3 -4.290 9.542 -3.034 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.613 8.511 -2.128 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.832 9.344 -4.482 1.00 0.00 C ATOM 37 CD1 ILE A 3 -3.638 7.134 -2.795 1.00 0.00 C ATOM 0 H ILE A 3 -4.709 11.830 -4.327 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.002 11.051 -1.485 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.372 9.420 -2.985 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.584 8.809 -1.929 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.124 8.468 -1.166 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.112 8.346 -4.819 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.308 10.089 -5.119 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.749 9.456 -4.540 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.154 6.406 -2.144 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.671 6.834 -2.971 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.107 7.180 -3.746 1.00 0.00 H new ATOM 49 N THR A 4 -1.538 10.860 -2.036 1.00 0.00 N ATOM 50 CA THR A 4 -0.096 11.107 -2.311 1.00 0.00 C ATOM 51 C THR A 4 0.741 9.930 -1.817 1.00 0.00 C ATOM 52 O THR A 4 0.283 8.807 -1.779 1.00 0.00 O ATOM 53 CB THR A 4 0.241 12.378 -1.532 1.00 0.00 C ATOM 54 OG1 THR A 4 1.445 12.936 -2.038 1.00 0.00 O ATOM 55 CG2 THR A 4 0.410 12.056 -0.046 1.00 0.00 C ATOM 0 H THR A 4 -1.739 10.404 -1.146 1.00 0.00 H new ATOM 0 HA THR A 4 0.113 11.217 -3.375 1.00 0.00 H new ATOM 0 HB THR A 4 -0.573 13.094 -1.648 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.086 13.050 -1.305 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.650 12.969 0.499 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.517 11.634 0.343 1.00 0.00 H new ATOM 0 HG23 THR A 4 1.218 11.335 0.081 1.00 0.00 H new ATOM 63 N LYS A 5 1.960 10.181 -1.434 1.00 0.00 N ATOM 64 CA LYS A 5 2.830 9.075 -0.939 1.00 0.00 C ATOM 65 C LYS A 5 3.234 9.323 0.517 1.00 0.00 C ATOM 66 O LYS A 5 2.780 10.258 1.146 1.00 0.00 O ATOM 67 CB LYS A 5 4.060 9.103 -1.848 1.00 0.00 C ATOM 68 CG LYS A 5 4.109 7.820 -2.682 1.00 0.00 C ATOM 69 CD LYS A 5 5.479 7.696 -3.352 1.00 0.00 C ATOM 70 CE LYS A 5 5.330 6.972 -4.691 1.00 0.00 C ATOM 71 NZ LYS A 5 6.722 6.797 -5.192 1.00 0.00 N ATOM 0 H LYS A 5 2.394 11.104 -1.442 1.00 0.00 H new ATOM 0 HA LYS A 5 2.323 8.111 -0.965 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.022 9.974 -2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.966 9.195 -1.249 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.924 6.954 -2.047 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.323 7.835 -3.437 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.910 8.685 -3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.164 7.148 -2.705 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.832 6.011 -4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.729 7.554 -5.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.702 6.307 -6.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.169 7.729 -5.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.268 6.233 -4.510 1.00 0.00 H new ATOM 85 N CYS A 6 4.082 8.490 1.056 1.00 0.00 N ATOM 86 CA CYS A 6 4.514 8.675 2.471 1.00 0.00 C ATOM 87 C CYS A 6 5.979 9.119 2.523 1.00 0.00 C ATOM 88 O CYS A 6 6.471 9.776 1.626 1.00 0.00 O ATOM 89 CB CYS A 6 4.348 7.299 3.117 1.00 0.00 C ATOM 90 SG CYS A 6 2.628 6.760 2.956 1.00 0.00 S ATOM 0 H CYS A 6 4.495 7.689 0.578 1.00 0.00 H new ATOM 0 HA CYS A 6 3.932 9.440 2.985 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.012 6.579 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.629 7.343 4.169 1.00 0.00 H new ATOM 0 HG CYS A 6 2.257 6.161 4.048 1.00 0.00 H new ATOM 95 N SER A 7 6.679 8.766 3.567 1.00 0.00 N ATOM 96 CA SER A 7 8.112 9.168 3.676 1.00 0.00 C ATOM 97 C SER A 7 9.007 7.926 3.720 1.00 0.00 C ATOM 98 O SER A 7 8.559 6.819 3.501 1.00 0.00 O ATOM 99 CB SER A 7 8.207 9.944 4.988 1.00 0.00 C ATOM 100 OG SER A 7 6.955 10.558 5.262 1.00 0.00 O ATOM 0 H SER A 7 6.322 8.217 4.349 1.00 0.00 H new ATOM 0 HA SER A 7 8.440 9.766 2.825 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.482 9.273 5.802 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.989 10.700 4.921 1.00 0.00 H new ATOM 0 HG SER A 7 7.012 11.056 6.104 1.00 0.00 H new ATOM 106 N SER A 8 10.270 8.102 4.001 1.00 0.00 N ATOM 107 CA SER A 8 11.191 6.931 4.058 1.00 0.00 C ATOM 108 C SER A 8 11.244 6.368 5.481 1.00 0.00 C ATOM 109 O SER A 8 12.123 5.603 5.825 1.00 0.00 O ATOM 110 CB SER A 8 12.557 7.480 3.648 1.00 0.00 C ATOM 111 OG SER A 8 12.788 7.187 2.277 1.00 0.00 O ATOM 0 H SER A 8 10.703 9.005 4.193 1.00 0.00 H new ATOM 0 HA SER A 8 10.866 6.119 3.407 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.593 8.557 3.813 1.00 0.00 H new ATOM 0 HB3 SER A 8 13.340 7.037 4.264 1.00 0.00 H new ATOM 0 HG SER A 8 13.663 7.539 2.010 1.00 0.00 H new ATOM 117 N ASP A 9 10.308 6.740 6.311 1.00 0.00 N ATOM 118 CA ASP A 9 10.305 6.225 7.711 1.00 0.00 C ATOM 119 C ASP A 9 8.929 5.652 8.060 1.00 0.00 C ATOM 120 O ASP A 9 8.498 5.699 9.195 1.00 0.00 O ATOM 121 CB ASP A 9 10.615 7.444 8.580 1.00 0.00 C ATOM 122 CG ASP A 9 12.080 7.401 9.020 1.00 0.00 C ATOM 123 OD1 ASP A 9 12.920 7.845 8.255 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.336 6.925 10.114 1.00 0.00 O ATOM 0 H ASP A 9 9.546 7.378 6.081 1.00 0.00 H new ATOM 0 HA ASP A 9 11.029 5.424 7.859 1.00 0.00 H new ATOM 0 HB2 ASP A 9 10.419 8.360 8.023 1.00 0.00 H new ATOM 0 HB3 ASP A 9 9.963 7.456 9.453 1.00 0.00 H new ATOM 129 N MET A 10 8.237 5.113 7.095 1.00 0.00 N ATOM 130 CA MET A 10 6.889 4.538 7.376 1.00 0.00 C ATOM 131 C MET A 10 6.613 3.351 6.449 1.00 0.00 C ATOM 132 O MET A 10 5.480 2.963 6.244 1.00 0.00 O ATOM 133 CB MET A 10 5.908 5.677 7.096 1.00 0.00 C ATOM 134 CG MET A 10 4.671 5.515 7.980 1.00 0.00 C ATOM 135 SD MET A 10 3.256 6.322 7.192 1.00 0.00 S ATOM 136 CE MET A 10 2.369 6.760 8.707 1.00 0.00 C ATOM 0 H MET A 10 8.545 5.045 6.125 1.00 0.00 H new ATOM 0 HA MET A 10 6.804 4.167 8.397 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.384 6.638 7.292 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.620 5.672 6.045 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.459 4.457 8.137 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.853 5.953 8.962 1.00 0.00 H new ATOM 0 HE1 MET A 10 1.445 7.278 8.451 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.134 5.854 9.266 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.993 7.412 9.318 1.00 0.00 H new ATOM 146 N ASN A 11 7.639 2.772 5.888 1.00 0.00 N ATOM 147 CA ASN A 11 7.432 1.610 4.976 1.00 0.00 C ATOM 148 C ASN A 11 7.753 0.303 5.706 1.00 0.00 C ATOM 149 O ASN A 11 8.779 -0.309 5.485 1.00 0.00 O ATOM 150 CB ASN A 11 8.411 1.834 3.822 1.00 0.00 C ATOM 151 CG ASN A 11 7.726 1.489 2.498 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.524 1.608 2.373 1.00 0.00 O ATOM 153 ND2 ASN A 11 8.447 1.065 1.495 1.00 0.00 N ATOM 0 H ASN A 11 8.611 3.052 6.021 1.00 0.00 H new ATOM 0 HA ASN A 11 6.402 1.535 4.628 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.746 2.871 3.811 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.297 1.214 3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.000 0.834 0.608 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.457 0.965 1.599 1.00 0.00 H new ATOM 160 N GLY A 12 6.882 -0.130 6.576 1.00 0.00 N ATOM 161 CA GLY A 12 7.138 -1.396 7.319 1.00 0.00 C ATOM 162 C GLY A 12 5.861 -2.237 7.357 1.00 0.00 C ATOM 163 O GLY A 12 5.705 -3.109 8.190 1.00 0.00 O ATOM 0 H GLY A 12 6.005 0.338 6.804 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.940 -1.956 6.838 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.469 -1.173 8.333 1.00 0.00 H new ATOM 167 N TYR A 13 4.944 -1.987 6.462 1.00 0.00 N ATOM 168 CA TYR A 13 3.681 -2.778 6.450 1.00 0.00 C ATOM 169 C TYR A 13 3.530 -3.518 5.117 1.00 0.00 C ATOM 170 O TYR A 13 3.428 -4.727 5.078 1.00 0.00 O ATOM 171 CB TYR A 13 2.564 -1.747 6.621 1.00 0.00 C ATOM 172 CG TYR A 13 1.226 -2.413 6.405 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.768 -3.374 7.314 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.444 -2.069 5.296 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.471 -3.992 7.113 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.796 -2.688 5.096 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.254 -3.649 6.005 1.00 0.00 C ATOM 178 OH TYR A 13 -2.477 -4.257 5.808 1.00 0.00 O ATOM 0 H TYR A 13 5.015 -1.270 5.740 1.00 0.00 H new ATOM 0 HA TYR A 13 3.661 -3.534 7.235 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.608 -1.310 7.619 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.695 -0.932 5.910 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.371 -3.638 8.170 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.797 -1.327 4.595 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.823 -4.734 7.814 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.399 -2.424 4.240 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.441 -4.811 5.000 1.00 0.00 H new ATOM 188 N CYS A 14 3.512 -2.800 4.027 1.00 0.00 N ATOM 189 CA CYS A 14 3.366 -3.467 2.701 1.00 0.00 C ATOM 190 C CYS A 14 4.738 -3.662 2.049 1.00 0.00 C ATOM 191 O CYS A 14 5.468 -2.718 1.822 1.00 0.00 O ATOM 192 CB CYS A 14 2.502 -2.515 1.870 1.00 0.00 C ATOM 193 SG CYS A 14 3.308 -0.896 1.766 1.00 0.00 S ATOM 0 H CYS A 14 3.592 -1.784 3.997 1.00 0.00 H new ATOM 0 HA CYS A 14 2.915 -4.456 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.352 -2.923 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.516 -2.413 2.324 1.00 0.00 H new ATOM 0 HG CYS A 14 2.404 0.037 1.719 1.00 0.00 H new ATOM 198 N LEU A 15 5.094 -4.882 1.745 1.00 0.00 N ATOM 199 CA LEU A 15 6.420 -5.136 1.109 1.00 0.00 C ATOM 200 C LEU A 15 6.296 -5.096 -0.418 1.00 0.00 C ATOM 201 O LEU A 15 7.104 -4.497 -1.099 1.00 0.00 O ATOM 202 CB LEU A 15 6.833 -6.538 1.571 1.00 0.00 C ATOM 203 CG LEU A 15 6.728 -6.654 3.097 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.600 -7.814 3.579 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.205 -5.356 3.757 1.00 0.00 C ATOM 0 H LEU A 15 4.525 -5.712 1.909 1.00 0.00 H new ATOM 0 HA LEU A 15 7.155 -4.382 1.391 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.195 -7.285 1.099 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.855 -6.745 1.254 1.00 0.00 H new ATOM 0 HG LEU A 15 5.688 -6.834 3.369 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.527 -7.898 4.663 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.259 -8.741 3.119 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.637 -7.630 3.299 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.127 -5.448 4.840 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.243 -5.169 3.483 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.585 -4.526 3.418 1.00 0.00 H new ATOM 217 N HIS A 16 5.295 -5.736 -0.960 1.00 0.00 N ATOM 218 CA HIS A 16 5.127 -5.742 -2.444 1.00 0.00 C ATOM 219 C HIS A 16 3.925 -4.882 -2.842 1.00 0.00 C ATOM 220 O HIS A 16 2.867 -5.385 -3.161 1.00 0.00 O ATOM 221 CB HIS A 16 4.887 -7.210 -2.816 1.00 0.00 C ATOM 222 CG HIS A 16 5.810 -8.089 -2.019 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.580 -8.374 -0.683 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.975 -8.739 -2.346 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.583 -9.160 -0.256 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.462 -9.415 -1.231 1.00 0.00 N ATOM 0 H HIS A 16 4.587 -6.255 -0.441 1.00 0.00 H new ATOM 0 HA HIS A 16 5.996 -5.332 -2.958 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.850 -7.481 -2.619 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.058 -7.358 -3.882 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.442 -8.727 -3.320 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.669 -9.539 0.752 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.307 -9.983 -1.171 1.00 0.00 H new ATOM 234 N GLY A 17 4.084 -3.587 -2.827 1.00 0.00 N ATOM 235 CA GLY A 17 2.954 -2.692 -3.205 1.00 0.00 C ATOM 236 C GLY A 17 3.451 -1.247 -3.270 1.00 0.00 C ATOM 237 O GLY A 17 4.637 -0.991 -3.325 1.00 0.00 O ATOM 0 H GLY A 17 4.948 -3.110 -2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.545 -2.992 -4.170 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.148 -2.779 -2.477 1.00 0.00 H new ATOM 241 N GLN A 18 2.554 -0.299 -3.262 1.00 0.00 N ATOM 242 CA GLN A 18 2.981 1.127 -3.322 1.00 0.00 C ATOM 243 C GLN A 18 2.426 1.896 -2.121 1.00 0.00 C ATOM 244 O GLN A 18 1.273 1.760 -1.763 1.00 0.00 O ATOM 245 CB GLN A 18 2.389 1.665 -4.626 1.00 0.00 C ATOM 246 CG GLN A 18 3.248 1.206 -5.806 1.00 0.00 C ATOM 247 CD GLN A 18 2.717 1.831 -7.097 1.00 0.00 C ATOM 248 OE1 GLN A 18 1.782 1.329 -7.689 1.00 0.00 O ATOM 249 NE2 GLN A 18 3.279 2.911 -7.564 1.00 0.00 N ATOM 0 H GLN A 18 1.546 -0.450 -3.217 1.00 0.00 H new ATOM 0 HA GLN A 18 4.065 1.235 -3.293 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.366 1.309 -4.747 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.346 2.754 -4.596 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.286 1.497 -5.649 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.230 0.119 -5.882 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.064 3.333 -7.068 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.934 3.334 -8.426 1.00 0.00 H new ATOM 258 N CYS A 19 3.238 2.706 -1.498 1.00 0.00 N ATOM 259 CA CYS A 19 2.756 3.483 -0.321 1.00 0.00 C ATOM 260 C CYS A 19 1.964 4.707 -0.787 1.00 0.00 C ATOM 261 O CYS A 19 2.270 5.308 -1.797 1.00 0.00 O ATOM 262 CB CYS A 19 4.025 3.916 0.416 1.00 0.00 C ATOM 263 SG CYS A 19 3.671 4.074 2.184 1.00 0.00 S ATOM 0 H CYS A 19 4.213 2.863 -1.753 1.00 0.00 H new ATOM 0 HA CYS A 19 2.094 2.898 0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.818 3.185 0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.383 4.866 0.019 1.00 0.00 H new ATOM 0 HG CYS A 19 3.244 5.276 2.435 1.00 0.00 H new ATOM 268 N ILE A 20 0.946 5.079 -0.061 1.00 0.00 N ATOM 269 CA ILE A 20 0.134 6.266 -0.467 1.00 0.00 C ATOM 270 C ILE A 20 -0.611 6.820 0.753 1.00 0.00 C ATOM 271 O ILE A 20 -0.489 6.303 1.845 1.00 0.00 O ATOM 272 CB ILE A 20 -0.869 5.775 -1.532 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.551 4.342 -1.983 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.800 6.696 -2.750 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.709 3.802 -2.825 1.00 0.00 C ATOM 0 H ILE A 20 0.640 4.615 0.794 1.00 0.00 H new ATOM 0 HA ILE A 20 0.762 7.062 -0.867 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.865 5.789 -1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.372 4.329 -2.563 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.390 3.703 -1.114 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.507 6.353 -3.506 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.053 7.713 -2.452 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.209 6.679 -3.163 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.483 2.785 -3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.622 3.801 -2.230 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.848 4.435 -3.701 1.00 0.00 H new ATOM 287 N TYR A 21 -1.380 7.866 0.587 1.00 0.00 N ATOM 288 CA TYR A 21 -2.118 8.431 1.758 1.00 0.00 C ATOM 289 C TYR A 21 -3.492 8.949 1.325 1.00 0.00 C ATOM 290 O TYR A 21 -3.610 9.714 0.388 1.00 0.00 O ATOM 291 CB TYR A 21 -1.243 9.579 2.261 1.00 0.00 C ATOM 292 CG TYR A 21 -2.037 10.435 3.218 1.00 0.00 C ATOM 293 CD1 TYR A 21 -2.848 11.465 2.727 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.960 10.199 4.597 1.00 0.00 C ATOM 295 CE1 TYR A 21 -3.583 12.260 3.616 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.696 10.995 5.484 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.507 12.024 4.994 1.00 0.00 C ATOM 298 OH TYR A 21 -4.231 12.808 5.868 1.00 0.00 O ATOM 0 H TYR A 21 -1.528 8.349 -0.299 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.295 7.684 2.532 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.357 9.184 2.759 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.895 10.180 1.421 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.907 11.647 1.664 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.334 9.404 4.976 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.209 13.055 3.238 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.637 10.814 6.547 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.049 13.119 5.428 1.00 0.00 H new ATOM 308 N LEU A 22 -4.535 8.540 2.000 1.00 0.00 N ATOM 309 CA LEU A 22 -5.902 9.011 1.615 1.00 0.00 C ATOM 310 C LEU A 22 -6.216 10.361 2.268 1.00 0.00 C ATOM 311 O LEU A 22 -6.049 10.540 3.457 1.00 0.00 O ATOM 312 CB LEU A 22 -6.860 7.937 2.130 1.00 0.00 C ATOM 313 CG LEU A 22 -7.340 7.081 0.960 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.281 7.902 0.076 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.136 6.623 0.135 1.00 0.00 C ATOM 0 H LEU A 22 -4.502 7.904 2.797 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.988 9.155 0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.360 7.313 2.870 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.711 8.402 2.628 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.871 6.210 1.343 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.623 7.290 -0.759 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.140 8.227 0.663 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -7.752 8.774 -0.307 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.478 6.012 -0.700 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.604 7.494 -0.247 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.466 6.036 0.764 1.00 0.00 H new ATOM 327 N VAL A 23 -6.679 11.309 1.496 1.00 0.00 N ATOM 328 CA VAL A 23 -7.012 12.645 2.076 1.00 0.00 C ATOM 329 C VAL A 23 -8.477 12.688 2.522 1.00 0.00 C ATOM 330 O VAL A 23 -8.841 13.432 3.411 1.00 0.00 O ATOM 331 CB VAL A 23 -6.758 13.652 0.957 1.00 0.00 C ATOM 332 CG1 VAL A 23 -7.884 13.573 -0.075 1.00 0.00 C ATOM 333 CG2 VAL A 23 -6.710 15.060 1.556 1.00 0.00 C ATOM 0 H VAL A 23 -6.841 11.217 0.493 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.410 12.864 2.958 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.811 13.425 0.468 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.699 14.293 -0.872 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.922 12.568 -0.496 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.835 13.801 0.406 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.529 15.786 0.764 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.661 15.282 2.041 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.906 15.116 2.290 1.00 0.00 H new ATOM 343 N ASP A 24 -9.321 11.886 1.927 1.00 0.00 N ATOM 344 CA ASP A 24 -10.754 11.883 2.344 1.00 0.00 C ATOM 345 C ASP A 24 -10.891 11.087 3.644 1.00 0.00 C ATOM 346 O ASP A 24 -11.949 11.004 4.235 1.00 0.00 O ATOM 347 CB ASP A 24 -11.503 11.189 1.204 1.00 0.00 C ATOM 348 CG ASP A 24 -13.008 11.392 1.385 1.00 0.00 C ATOM 349 OD1 ASP A 24 -13.406 12.508 1.672 1.00 0.00 O ATOM 350 OD2 ASP A 24 -13.737 10.426 1.235 1.00 0.00 O ATOM 0 H ASP A 24 -9.083 11.238 1.176 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.147 12.884 2.524 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.183 11.595 0.244 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.267 10.125 1.194 1.00 0.00 H new ATOM 355 N MET A 25 -9.806 10.518 4.093 1.00 0.00 N ATOM 356 CA MET A 25 -9.812 9.735 5.354 1.00 0.00 C ATOM 357 C MET A 25 -8.373 9.643 5.858 1.00 0.00 C ATOM 358 O MET A 25 -7.767 8.591 5.829 1.00 0.00 O ATOM 359 CB MET A 25 -10.347 8.354 4.973 1.00 0.00 C ATOM 360 CG MET A 25 -10.466 7.488 6.228 1.00 0.00 C ATOM 361 SD MET A 25 -12.120 6.756 6.301 1.00 0.00 S ATOM 362 CE MET A 25 -12.445 7.106 8.047 1.00 0.00 C ATOM 0 H MET A 25 -8.900 10.566 3.627 1.00 0.00 H new ATOM 0 HA MET A 25 -10.422 10.181 6.140 1.00 0.00 H new ATOM 0 HB2 MET A 25 -11.320 8.450 4.491 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.680 7.880 4.253 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.710 6.703 6.214 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.284 8.091 7.118 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.433 6.733 8.315 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.692 6.614 8.663 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.406 8.182 8.216 1.00 0.00 H new ATOM 372 N SER A 26 -7.824 10.755 6.283 1.00 0.00 N ATOM 373 CA SER A 26 -6.409 10.787 6.765 1.00 0.00 C ATOM 374 C SER A 26 -6.001 9.446 7.368 1.00 0.00 C ATOM 375 O SER A 26 -6.182 9.186 8.542 1.00 0.00 O ATOM 376 CB SER A 26 -6.371 11.894 7.811 1.00 0.00 C ATOM 377 OG SER A 26 -5.708 11.424 8.979 1.00 0.00 O ATOM 0 H SER A 26 -8.304 11.654 6.316 1.00 0.00 H new ATOM 0 HA SER A 26 -5.708 10.973 5.951 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.853 12.767 7.413 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.385 12.210 8.058 1.00 0.00 H new ATOM 0 HG SER A 26 -6.213 10.677 9.364 1.00 0.00 H new ATOM 383 N GLN A 27 -5.451 8.598 6.553 1.00 0.00 N ATOM 384 CA GLN A 27 -5.015 7.258 7.029 1.00 0.00 C ATOM 385 C GLN A 27 -3.991 6.676 6.049 1.00 0.00 C ATOM 386 O GLN A 27 -4.043 6.928 4.858 1.00 0.00 O ATOM 387 CB GLN A 27 -6.291 6.413 7.049 1.00 0.00 C ATOM 388 CG GLN A 27 -5.923 4.928 7.080 1.00 0.00 C ATOM 389 CD GLN A 27 -6.643 4.246 8.246 1.00 0.00 C ATOM 390 OE1 GLN A 27 -6.083 4.095 9.314 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.867 3.827 8.086 1.00 0.00 N ATOM 0 H GLN A 27 -5.282 8.777 5.563 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.540 7.290 8.010 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.894 6.667 7.921 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.897 6.630 6.169 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.202 4.454 6.139 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.844 4.812 7.187 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.336 3.954 7.189 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.355 3.372 8.857 1.00 0.00 H new ATOM 400 N ASN A 28 -3.061 5.903 6.540 1.00 0.00 N ATOM 401 CA ASN A 28 -2.036 5.311 5.638 1.00 0.00 C ATOM 402 C ASN A 28 -2.699 4.373 4.627 1.00 0.00 C ATOM 403 O ASN A 28 -3.460 3.495 4.982 1.00 0.00 O ATOM 404 CB ASN A 28 -1.098 4.532 6.561 1.00 0.00 C ATOM 405 CG ASN A 28 0.183 4.173 5.804 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.988 5.033 5.507 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.406 2.929 5.479 1.00 0.00 N ATOM 0 H ASN A 28 -2.968 5.657 7.525 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.504 6.069 5.064 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.858 5.129 7.441 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.589 3.626 6.915 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.257 2.678 4.975 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.270 2.208 5.729 1.00 0.00 H new ATOM 414 N TYR A 29 -2.414 4.556 3.367 1.00 0.00 N ATOM 415 CA TYR A 29 -3.024 3.681 2.327 1.00 0.00 C ATOM 416 C TYR A 29 -1.928 2.986 1.515 1.00 0.00 C ATOM 417 O TYR A 29 -1.151 3.626 0.835 1.00 0.00 O ATOM 418 CB TYR A 29 -3.828 4.627 1.439 1.00 0.00 C ATOM 419 CG TYR A 29 -4.586 3.826 0.407 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.890 3.148 -0.601 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.984 3.760 0.460 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.592 2.404 -1.558 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.686 3.016 -0.497 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.990 2.338 -1.505 1.00 0.00 C ATOM 425 OH TYR A 29 -6.681 1.605 -2.448 1.00 0.00 O ATOM 0 H TYR A 29 -1.784 5.275 3.012 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.647 2.897 2.758 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.522 5.210 2.045 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.162 5.336 0.947 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.812 3.199 -0.641 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.520 4.282 1.238 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.056 1.882 -2.336 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.764 2.965 -0.457 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.642 1.663 -2.267 1.00 0.00 H new ATOM 435 N CYS A 30 -1.860 1.686 1.576 1.00 0.00 N ATOM 436 CA CYS A 30 -0.813 0.957 0.802 1.00 0.00 C ATOM 437 C CYS A 30 -1.465 -0.057 -0.141 1.00 0.00 C ATOM 438 O CYS A 30 -2.047 -1.033 0.289 1.00 0.00 O ATOM 439 CB CYS A 30 0.034 0.238 1.852 1.00 0.00 C ATOM 440 SG CYS A 30 1.391 1.316 2.376 1.00 0.00 S ATOM 0 H CYS A 30 -2.483 1.096 2.127 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.215 1.629 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.583 -0.031 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.431 -0.690 1.441 1.00 0.00 H new ATOM 0 HG CYS A 30 2.355 0.594 2.865 1.00 0.00 H new ATOM 445 N ARG A 31 -1.368 0.161 -1.425 1.00 0.00 N ATOM 446 CA ARG A 31 -1.980 -0.801 -2.387 1.00 0.00 C ATOM 447 C ARG A 31 -1.061 -2.011 -2.567 1.00 0.00 C ATOM 448 O ARG A 31 -0.071 -1.951 -3.269 1.00 0.00 O ATOM 449 CB ARG A 31 -2.119 -0.033 -3.703 1.00 0.00 C ATOM 450 CG ARG A 31 -2.370 -1.020 -4.846 1.00 0.00 C ATOM 451 CD ARG A 31 -3.470 -2.005 -4.441 1.00 0.00 C ATOM 452 NE ARG A 31 -4.692 -1.169 -4.280 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.625 -1.196 -5.191 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.415 -0.645 -6.356 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.769 -1.772 -4.939 1.00 0.00 N ATOM 0 H ARG A 31 -0.894 0.959 -1.848 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.943 -1.174 -2.038 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.942 0.679 -3.636 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.214 0.543 -3.898 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.664 -0.482 -5.747 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.453 -1.560 -5.082 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.613 -2.772 -5.202 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.218 -2.519 -3.514 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.799 -0.575 -3.457 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.522 -0.194 -6.553 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.144 -0.666 -7.069 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.934 -2.202 -4.029 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.498 -1.792 -5.652 1.00 0.00 H new ATOM 469 N CYS A 32 -1.379 -3.106 -1.938 1.00 0.00 N ATOM 470 CA CYS A 32 -0.520 -4.318 -2.073 1.00 0.00 C ATOM 471 C CYS A 32 -0.822 -5.030 -3.392 1.00 0.00 C ATOM 472 O CYS A 32 -1.771 -4.708 -4.079 1.00 0.00 O ATOM 473 CB CYS A 32 -0.895 -5.206 -0.885 1.00 0.00 C ATOM 474 SG CYS A 32 -0.471 -4.360 0.658 1.00 0.00 S ATOM 0 H CYS A 32 -2.195 -3.216 -1.336 1.00 0.00 H new ATOM 0 HA CYS A 32 0.542 -4.074 -2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.961 -5.431 -0.908 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.367 -6.158 -0.948 1.00 0.00 H new ATOM 0 HG CYS A 32 0.438 -5.041 1.291 1.00 0.00 H new ATOM 479 N GLU A 33 -0.025 -5.998 -3.751 1.00 0.00 N ATOM 480 CA GLU A 33 -0.274 -6.728 -5.023 1.00 0.00 C ATOM 481 C GLU A 33 -1.387 -7.759 -4.820 1.00 0.00 C ATOM 482 O GLU A 33 -1.323 -8.590 -3.936 1.00 0.00 O ATOM 483 CB GLU A 33 1.053 -7.412 -5.354 1.00 0.00 C ATOM 484 CG GLU A 33 0.817 -8.523 -6.379 1.00 0.00 C ATOM 485 CD GLU A 33 2.144 -9.209 -6.707 1.00 0.00 C ATOM 486 OE1 GLU A 33 2.970 -9.313 -5.815 1.00 0.00 O ATOM 487 OE2 GLU A 33 2.312 -9.618 -7.843 1.00 0.00 O ATOM 0 H GLU A 33 0.786 -6.314 -3.219 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.596 -6.069 -5.829 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.761 -6.683 -5.749 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.495 -7.827 -4.448 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.108 -9.251 -5.985 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.377 -8.108 -7.286 1.00 0.00 H new ATOM 494 N VAL A 34 -2.409 -7.704 -5.628 1.00 0.00 N ATOM 495 CA VAL A 34 -3.533 -8.673 -5.476 1.00 0.00 C ATOM 496 C VAL A 34 -3.055 -10.092 -5.800 1.00 0.00 C ATOM 497 O VAL A 34 -3.658 -11.066 -5.398 1.00 0.00 O ATOM 498 CB VAL A 34 -4.593 -8.214 -6.479 1.00 0.00 C ATOM 499 CG1 VAL A 34 -5.908 -8.941 -6.197 1.00 0.00 C ATOM 500 CG2 VAL A 34 -4.816 -6.705 -6.337 1.00 0.00 C ATOM 0 H VAL A 34 -2.516 -7.031 -6.387 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.924 -8.698 -4.459 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.254 -8.441 -7.490 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.664 -8.615 -6.911 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.757 -10.016 -6.294 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.241 -8.711 -5.185 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.571 -6.380 -7.052 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.154 -6.481 -5.325 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -3.881 -6.179 -6.532 1.00 0.00 H new ATOM 510 N GLY A 35 -1.975 -10.215 -6.522 1.00 0.00 N ATOM 511 CA GLY A 35 -1.459 -11.570 -6.867 1.00 0.00 C ATOM 512 C GLY A 35 -0.970 -12.275 -5.599 1.00 0.00 C ATOM 513 O GLY A 35 -0.687 -13.456 -5.603 1.00 0.00 O ATOM 0 H GLY A 35 -1.428 -9.436 -6.888 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.244 -12.158 -7.342 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.644 -11.487 -7.586 1.00 0.00 H new ATOM 517 N TYR A 36 -0.871 -11.559 -4.510 1.00 0.00 N ATOM 518 CA TYR A 36 -0.403 -12.189 -3.240 1.00 0.00 C ATOM 519 C TYR A 36 -1.554 -12.955 -2.583 1.00 0.00 C ATOM 520 O TYR A 36 -2.672 -12.932 -3.057 1.00 0.00 O ATOM 521 CB TYR A 36 0.031 -11.017 -2.358 1.00 0.00 C ATOM 522 CG TYR A 36 1.534 -11.006 -2.230 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.314 -10.314 -3.164 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.147 -11.686 -1.172 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.708 -10.304 -3.042 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.542 -11.674 -1.049 1.00 0.00 C ATOM 527 CZ TYR A 36 4.323 -10.984 -1.984 1.00 0.00 C ATOM 528 OH TYR A 36 5.697 -10.973 -1.861 1.00 0.00 O ATOM 0 H TYR A 36 -1.094 -10.566 -4.445 1.00 0.00 H new ATOM 0 HA TYR A 36 0.406 -12.901 -3.401 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.314 -10.077 -2.790 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.427 -11.102 -1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.840 -9.788 -3.979 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.545 -12.219 -0.451 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.309 -9.772 -3.764 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.016 -12.198 -0.232 1.00 0.00 H new ATOM 0 HH TYR A 36 6.008 -11.860 -1.584 1.00 0.00 H new ATOM 538 N THR A 37 -1.301 -13.629 -1.491 1.00 0.00 N ATOM 539 CA THR A 37 -2.412 -14.380 -0.822 1.00 0.00 C ATOM 540 C THR A 37 -2.808 -13.691 0.485 1.00 0.00 C ATOM 541 O THR A 37 -3.300 -14.312 1.406 1.00 0.00 O ATOM 542 CB THR A 37 -1.892 -15.803 -0.559 1.00 0.00 C ATOM 543 OG1 THR A 37 -2.517 -16.326 0.604 1.00 0.00 O ATOM 544 CG2 THR A 37 -0.374 -15.801 -0.356 1.00 0.00 C ATOM 0 H THR A 37 -0.390 -13.694 -1.037 1.00 0.00 H new ATOM 0 HA THR A 37 -3.302 -14.408 -1.450 1.00 0.00 H new ATOM 0 HB THR A 37 -2.128 -16.422 -1.424 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.305 -15.786 0.823 1.00 0.00 H new ATOM 0 HG21 THR A 37 -0.030 -16.819 -0.172 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.112 -15.410 -1.250 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.122 -15.173 0.498 1.00 0.00 H new ATOM 552 N GLY A 38 -2.608 -12.407 0.568 1.00 0.00 N ATOM 553 CA GLY A 38 -2.980 -11.675 1.809 1.00 0.00 C ATOM 554 C GLY A 38 -3.139 -10.188 1.494 1.00 0.00 C ATOM 555 O GLY A 38 -2.570 -9.680 0.549 1.00 0.00 O ATOM 0 H GLY A 38 -2.203 -11.832 -0.170 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.910 -12.073 2.214 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.214 -11.816 2.571 1.00 0.00 H new ATOM 559 N VAL A 39 -3.905 -9.485 2.281 1.00 0.00 N ATOM 560 CA VAL A 39 -4.094 -8.026 2.030 1.00 0.00 C ATOM 561 C VAL A 39 -2.952 -7.237 2.673 1.00 0.00 C ATOM 562 O VAL A 39 -3.163 -6.222 3.307 1.00 0.00 O ATOM 563 CB VAL A 39 -5.426 -7.684 2.694 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.277 -7.776 4.214 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.839 -6.262 2.306 1.00 0.00 C ATOM 0 H VAL A 39 -4.409 -9.856 3.087 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.095 -7.779 0.968 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.189 -8.387 2.361 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.228 -7.532 4.688 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.983 -8.789 4.490 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.514 -7.073 4.548 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.790 -6.017 2.780 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.076 -5.558 2.638 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.946 -6.197 1.223 1.00 0.00 H new ATOM 575 N ARG A 40 -1.745 -7.703 2.523 1.00 0.00 N ATOM 576 CA ARG A 40 -0.585 -6.994 3.129 1.00 0.00 C ATOM 577 C ARG A 40 0.705 -7.359 2.380 1.00 0.00 C ATOM 578 O ARG A 40 1.796 -7.194 2.885 1.00 0.00 O ATOM 579 CB ARG A 40 -0.556 -7.492 4.574 1.00 0.00 C ATOM 580 CG ARG A 40 0.643 -6.885 5.313 1.00 0.00 C ATOM 581 CD ARG A 40 1.495 -7.987 5.959 1.00 0.00 C ATOM 582 NE ARG A 40 1.430 -9.160 5.040 1.00 0.00 N ATOM 583 CZ ARG A 40 1.290 -10.361 5.531 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.911 -10.692 6.630 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.529 -11.230 4.924 1.00 0.00 N ATOM 0 H ARG A 40 -1.511 -8.549 2.004 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.668 -5.908 3.076 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.482 -7.219 5.080 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.492 -8.580 4.591 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.252 -6.308 4.617 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.293 -6.193 6.079 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.524 -7.654 6.093 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.113 -8.245 6.947 1.00 0.00 H new ATOM 0 HE ARG A 40 1.495 -9.024 4.031 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.505 -10.012 7.105 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.802 -11.630 7.014 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.043 -10.971 4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.420 -12.169 5.308 1.00 0.00 H new ATOM 599 N CYS A 41 0.573 -7.843 1.169 1.00 0.00 N ATOM 600 CA CYS A 41 1.768 -8.224 0.347 1.00 0.00 C ATOM 601 C CYS A 41 2.940 -8.666 1.227 1.00 0.00 C ATOM 602 O CYS A 41 3.755 -7.868 1.647 1.00 0.00 O ATOM 603 CB CYS A 41 2.135 -6.968 -0.451 1.00 0.00 C ATOM 604 SG CYS A 41 2.271 -5.542 0.657 1.00 0.00 S ATOM 0 H CYS A 41 -0.324 -7.993 0.708 1.00 0.00 H new ATOM 0 HA CYS A 41 1.544 -9.070 -0.302 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.079 -7.123 -0.974 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.377 -6.777 -1.211 1.00 0.00 H new ATOM 0 HG CYS A 41 1.322 -4.694 0.392 1.00 0.00 H new ATOM 609 N GLU A 42 3.032 -9.936 1.501 1.00 0.00 N ATOM 610 CA GLU A 42 4.154 -10.444 2.345 1.00 0.00 C ATOM 611 C GLU A 42 4.414 -11.921 2.043 1.00 0.00 C ATOM 612 O GLU A 42 5.543 -12.369 2.026 1.00 0.00 O ATOM 613 CB GLU A 42 3.689 -10.270 3.788 1.00 0.00 C ATOM 614 CG GLU A 42 4.867 -10.508 4.736 1.00 0.00 C ATOM 615 CD GLU A 42 4.404 -11.346 5.929 1.00 0.00 C ATOM 616 OE1 GLU A 42 3.985 -12.470 5.710 1.00 0.00 O ATOM 617 OE2 GLU A 42 4.475 -10.849 7.041 1.00 0.00 O ATOM 0 H GLU A 42 2.378 -10.648 1.177 1.00 0.00 H new ATOM 0 HA GLU A 42 5.083 -9.908 2.153 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.288 -9.267 3.934 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.883 -10.970 4.009 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.673 -11.020 4.210 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.267 -9.555 5.082 1.00 0.00 H new ATOM 624 N HIS A 43 3.381 -12.682 1.794 1.00 0.00 N ATOM 625 CA HIS A 43 3.590 -14.123 1.485 1.00 0.00 C ATOM 626 C HIS A 43 3.021 -14.463 0.100 1.00 0.00 C ATOM 627 O HIS A 43 1.844 -14.284 -0.176 1.00 0.00 O ATOM 628 CB HIS A 43 2.870 -14.900 2.592 1.00 0.00 C ATOM 629 CG HIS A 43 1.411 -14.542 2.623 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.758 -13.373 2.922 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.418 -15.468 2.347 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.618 -13.568 2.836 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -0.767 -14.849 2.487 1.00 0.00 N flip ATOM 0 H HIS A 43 2.410 -12.370 1.792 1.00 0.00 H new ATOM 0 HA HIS A 43 4.648 -14.381 1.455 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.984 -15.971 2.426 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.326 -14.677 3.557 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.569 -16.501 2.069 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.397 -12.841 3.013 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -1.670 -15.302 2.344 1.00 0.00 H new ATOM 641 N PHE A 44 3.866 -14.948 -0.771 1.00 0.00 N ATOM 642 CA PHE A 44 3.419 -15.308 -2.146 1.00 0.00 C ATOM 643 C PHE A 44 2.819 -16.714 -2.145 1.00 0.00 C ATOM 644 O PHE A 44 3.461 -17.676 -1.770 1.00 0.00 O ATOM 645 CB PHE A 44 4.697 -15.260 -2.988 1.00 0.00 C ATOM 646 CG PHE A 44 4.362 -15.413 -4.454 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.489 -14.512 -5.076 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.935 -16.454 -5.194 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.191 -14.652 -6.437 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.636 -16.596 -6.553 1.00 0.00 C ATOM 651 CZ PHE A 44 3.764 -15.695 -7.175 1.00 0.00 C ATOM 0 H PHE A 44 4.856 -15.111 -0.585 1.00 0.00 H new ATOM 0 HA PHE A 44 2.651 -14.638 -2.533 1.00 0.00 H new ATOM 0 HB2 PHE A 44 5.215 -14.315 -2.822 1.00 0.00 H new ATOM 0 HB3 PHE A 44 5.376 -16.054 -2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.045 -13.709 -4.506 1.00 0.00 H new ATOM 0 HD2 PHE A 44 5.609 -17.149 -4.715 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.519 -13.956 -6.917 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.078 -17.401 -7.122 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.533 -15.804 -8.224 1.00 0.00 H new ATOM 661 N PHE A 45 1.590 -16.840 -2.556 1.00 0.00 N ATOM 662 CA PHE A 45 0.938 -18.179 -2.575 1.00 0.00 C ATOM 663 C PHE A 45 1.132 -18.840 -3.947 1.00 0.00 C ATOM 664 O PHE A 45 1.007 -20.040 -4.091 1.00 0.00 O ATOM 665 CB PHE A 45 -0.537 -17.879 -2.280 1.00 0.00 C ATOM 666 CG PHE A 45 -1.450 -18.758 -3.108 1.00 0.00 C ATOM 667 CD1 PHE A 45 -1.612 -20.110 -2.784 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.131 -18.212 -4.200 1.00 0.00 C ATOM 669 CE1 PHE A 45 -2.459 -20.917 -3.555 1.00 0.00 C ATOM 670 CE2 PHE A 45 -2.978 -19.017 -4.972 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.142 -20.370 -4.649 1.00 0.00 C ATOM 0 H PHE A 45 1.005 -16.070 -2.881 1.00 0.00 H new ATOM 0 HA PHE A 45 1.356 -18.878 -1.850 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -0.738 -18.037 -1.220 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.747 -16.831 -2.491 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.085 -20.531 -1.941 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.004 -17.169 -4.448 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -2.585 -21.960 -3.306 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.504 -18.595 -5.815 1.00 0.00 H new ATOM 0 HZ PHE A 45 -3.795 -20.992 -5.243 1.00 0.00 H new ATOM 681 N LEU A 46 1.432 -18.066 -4.952 1.00 0.00 N ATOM 682 CA LEU A 46 1.629 -18.648 -6.309 1.00 0.00 C ATOM 683 C LEU A 46 3.110 -18.950 -6.548 1.00 0.00 C ATOM 684 O LEU A 46 3.871 -18.871 -5.597 1.00 0.00 O ATOM 685 CB LEU A 46 1.136 -17.568 -7.272 1.00 0.00 C ATOM 686 CG LEU A 46 -0.375 -17.396 -7.112 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.739 -15.918 -7.262 1.00 0.00 C ATOM 688 CD2 LEU A 46 -1.098 -18.211 -8.187 1.00 0.00 C ATOM 689 OXT LEU A 46 3.458 -19.253 -7.677 1.00 0.00 O ATOM 0 H LEU A 46 1.549 -17.055 -4.892 1.00 0.00 H new ATOM 0 HA LEU A 46 1.093 -19.588 -6.439 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.644 -16.625 -7.069 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.375 -17.844 -8.299 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.678 -17.746 -6.125 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.816 -15.795 -7.148 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.224 -15.337 -6.497 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.436 -15.567 -8.249 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.175 -18.089 -8.073 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.795 -17.861 -9.174 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.839 -19.264 -8.080 1.00 0.00 H new TER 701 LEU A 46