USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=19 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 32 CYS SG : rot -44:sc= 0.181! USER MOD Set 1.2: A 41 CYS SG : rot -33:sc= -3.99! USER MOD Set 2.1: A 16 HIS :FLIP no HD1:sc= -11.3! C(o=-15!,f=-13!) USER MOD Set 2.2: A 36 TYR OH : rot 22:sc= -1.39 USER MOD Set 3.1: A 6 CYS SG : rot -174:sc= -5.31! USER MOD Set 3.2: A 14 CYS SG : rot -163:sc= 0.0467! USER MOD Set 3.3: A 19 CYS SG : rot -113:sc= -5.48! USER MOD Set 3.4: A 30 CYS SG : rot -150:sc= 0.4! USER MOD Set 4.1: A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 11 ASN : amide:sc= 0 K(o=0,f=-2.8!) USER MOD Single : A 1 VAL N :NH3+ -148:sc= -0.0546 (180deg=-0.75) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 110:sc= 1.03 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0.162 USER MOD Single : A 8 SER OG : rot -40:sc= 0.46 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.057 X(o=-0.057,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 54:sc= 0.0948 USER MOD Single : A 27 GLN : amide:sc= -9.58! C(o=-9.6!,f=-21!) 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 -69:sc= 1.04 USER MOD Single : A 43 HIS :FLIP no HD1:sc= -7.18! C(o=-9.1!,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -8.353 9.668 -6.369 1.00 0.00 N ATOM 2 CA VAL A 1 -8.390 11.043 -6.947 1.00 0.00 C ATOM 3 C VAL A 1 -7.636 12.018 -6.039 1.00 0.00 C ATOM 4 O VAL A 1 -6.976 12.928 -6.501 1.00 0.00 O ATOM 5 CB VAL A 1 -9.874 11.406 -7.008 1.00 0.00 C ATOM 6 CG1 VAL A 1 -10.024 12.893 -7.336 1.00 0.00 C ATOM 7 CG2 VAL A 1 -10.557 10.575 -8.096 1.00 0.00 C ATOM 0 H1 VAL A 1 -8.349 8.968 -7.138 1.00 0.00 H new ATOM 0 H2 VAL A 1 -7.493 9.556 -5.794 1.00 0.00 H new ATOM 0 H3 VAL A 1 -9.191 9.520 -5.771 1.00 0.00 H new ATOM 0 HA VAL A 1 -7.917 11.092 -7.928 1.00 0.00 H new ATOM 0 HB VAL A 1 -10.338 11.198 -6.044 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -11.082 13.151 -7.379 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -9.537 13.487 -6.563 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.560 13.102 -8.300 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.615 10.833 -8.140 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -10.092 10.784 -9.059 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -10.451 9.515 -7.864 1.00 0.00 H new ATOM 19 N SER A 2 -7.727 11.835 -4.751 1.00 0.00 N ATOM 20 CA SER A 2 -7.014 12.751 -3.814 1.00 0.00 C ATOM 21 C SER A 2 -6.029 11.961 -2.949 1.00 0.00 C ATOM 22 O SER A 2 -6.144 11.922 -1.740 1.00 0.00 O ATOM 23 CB SER A 2 -8.115 13.365 -2.950 1.00 0.00 C ATOM 24 OG SER A 2 -8.360 14.698 -3.379 1.00 0.00 O ATOM 0 H SER A 2 -8.264 11.091 -4.306 1.00 0.00 H new ATOM 0 HA SER A 2 -6.435 13.511 -4.338 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.027 12.773 -3.027 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.817 13.357 -1.901 1.00 0.00 H new ATOM 0 HG SER A 2 -9.067 15.094 -2.828 1.00 0.00 H new ATOM 30 N ILE A 3 -5.061 11.334 -3.557 1.00 0.00 N ATOM 31 CA ILE A 3 -4.069 10.548 -2.767 1.00 0.00 C ATOM 32 C ILE A 3 -2.706 11.243 -2.787 1.00 0.00 C ATOM 33 O ILE A 3 -2.355 11.919 -3.734 1.00 0.00 O ATOM 34 CB ILE A 3 -3.988 9.191 -3.463 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.203 8.218 -2.581 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.278 9.347 -4.809 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.059 6.984 -2.295 1.00 0.00 C ATOM 0 H ILE A 3 -4.913 11.331 -4.566 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.361 10.451 -1.721 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.994 8.805 -3.629 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.278 7.925 -3.078 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.922 8.703 -1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.221 8.378 -5.305 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.835 10.043 -5.436 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.271 9.732 -4.647 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.500 6.291 -1.667 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.971 7.285 -1.780 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.317 6.495 -3.234 1.00 0.00 H new ATOM 49 N THR A 4 -1.935 11.082 -1.748 1.00 0.00 N ATOM 50 CA THR A 4 -0.595 11.733 -1.704 1.00 0.00 C ATOM 51 C THR A 4 0.508 10.672 -1.682 1.00 0.00 C ATOM 52 O THR A 4 0.242 9.486 -1.688 1.00 0.00 O ATOM 53 CB THR A 4 -0.591 12.538 -0.404 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.918 12.939 -0.095 1.00 0.00 O ATOM 55 CG2 THR A 4 0.292 13.776 -0.570 1.00 0.00 C ATOM 0 H THR A 4 -2.175 10.527 -0.926 1.00 0.00 H new ATOM 0 HA THR A 4 -0.412 12.362 -2.575 1.00 0.00 H new ATOM 0 HB THR A 4 -0.199 11.921 0.405 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.238 12.438 0.684 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.294 14.349 0.357 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.310 13.468 -0.808 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.098 14.395 -1.378 1.00 0.00 H new ATOM 63 N LYS A 5 1.744 11.088 -1.654 1.00 0.00 N ATOM 64 CA LYS A 5 2.862 10.101 -1.630 1.00 0.00 C ATOM 65 C LYS A 5 3.336 9.874 -0.192 1.00 0.00 C ATOM 66 O LYS A 5 2.937 10.571 0.720 1.00 0.00 O ATOM 67 CB LYS A 5 3.972 10.738 -2.466 1.00 0.00 C ATOM 68 CG LYS A 5 4.153 9.947 -3.764 1.00 0.00 C ATOM 69 CD LYS A 5 5.523 9.265 -3.760 1.00 0.00 C ATOM 70 CE LYS A 5 6.620 10.324 -3.886 1.00 0.00 C ATOM 71 NZ LYS A 5 7.832 9.571 -4.315 1.00 0.00 N ATOM 0 H LYS A 5 2.029 12.067 -1.647 1.00 0.00 H new ATOM 0 HA LYS A 5 2.563 9.129 -2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.722 11.775 -2.692 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.905 10.750 -1.902 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.364 9.201 -3.861 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.069 10.613 -4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.655 8.696 -2.839 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.591 8.556 -4.585 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.350 11.087 -4.616 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.787 10.835 -2.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.630 10.230 -4.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.068 8.856 -3.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.645 9.101 -5.224 1.00 0.00 H new ATOM 85 N CYS A 6 4.183 8.904 0.018 1.00 0.00 N ATOM 86 CA CYS A 6 4.679 8.634 1.399 1.00 0.00 C ATOM 87 C CYS A 6 6.146 9.055 1.530 1.00 0.00 C ATOM 88 O CYS A 6 6.688 9.725 0.674 1.00 0.00 O ATOM 89 CB CYS A 6 4.536 7.122 1.579 1.00 0.00 C ATOM 90 SG CYS A 6 2.783 6.675 1.545 1.00 0.00 S ATOM 0 H CYS A 6 4.553 8.287 -0.705 1.00 0.00 H new ATOM 0 HA CYS A 6 4.123 9.191 2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.071 6.598 0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.983 6.813 2.524 1.00 0.00 H new ATOM 0 HG CYS A 6 2.652 5.410 1.814 1.00 0.00 H new ATOM 95 N SER A 7 6.790 8.665 2.596 1.00 0.00 N ATOM 96 CA SER A 7 8.221 9.041 2.783 1.00 0.00 C ATOM 97 C SER A 7 9.049 7.800 3.134 1.00 0.00 C ATOM 98 O SER A 7 8.856 6.738 2.574 1.00 0.00 O ATOM 99 CB SER A 7 8.217 10.038 3.943 1.00 0.00 C ATOM 100 OG SER A 7 9.468 10.711 3.991 1.00 0.00 O ATOM 0 H SER A 7 6.388 8.102 3.346 1.00 0.00 H new ATOM 0 HA SER A 7 8.662 9.469 1.883 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.409 10.758 3.815 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.035 9.518 4.883 1.00 0.00 H new ATOM 0 HG SER A 7 9.467 11.352 4.733 1.00 0.00 H new ATOM 106 N SER A 8 9.968 7.920 4.054 1.00 0.00 N ATOM 107 CA SER A 8 10.801 6.741 4.431 1.00 0.00 C ATOM 108 C SER A 8 10.023 5.829 5.384 1.00 0.00 C ATOM 109 O SER A 8 10.547 4.860 5.897 1.00 0.00 O ATOM 110 CB SER A 8 12.025 7.329 5.132 1.00 0.00 C ATOM 111 OG SER A 8 12.929 6.281 5.453 1.00 0.00 O ATOM 0 H SER A 8 10.178 8.781 4.560 1.00 0.00 H new ATOM 0 HA SER A 8 11.078 6.137 3.567 1.00 0.00 H new ATOM 0 HB2 SER A 8 12.512 8.060 4.487 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.723 7.854 6.038 1.00 0.00 H new ATOM 0 HG SER A 8 12.426 5.499 5.764 1.00 0.00 H new ATOM 117 N ASP A 9 8.777 6.131 5.623 1.00 0.00 N ATOM 118 CA ASP A 9 7.965 5.279 6.540 1.00 0.00 C ATOM 119 C ASP A 9 7.128 4.286 5.729 1.00 0.00 C ATOM 120 O ASP A 9 6.272 3.604 6.256 1.00 0.00 O ATOM 121 CB ASP A 9 7.061 6.258 7.291 1.00 0.00 C ATOM 122 CG ASP A 9 7.909 7.117 8.230 1.00 0.00 C ATOM 123 OD1 ASP A 9 9.122 6.989 8.185 1.00 0.00 O ATOM 124 OD2 ASP A 9 7.332 7.887 8.978 1.00 0.00 O ATOM 0 H ASP A 9 8.285 6.930 5.224 1.00 0.00 H new ATOM 0 HA ASP A 9 8.583 4.693 7.220 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.527 6.892 6.584 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.309 5.712 7.860 1.00 0.00 H new ATOM 129 N MET A 10 7.366 4.206 4.449 1.00 0.00 N ATOM 130 CA MET A 10 6.592 3.272 3.595 1.00 0.00 C ATOM 131 C MET A 10 7.133 1.845 3.735 1.00 0.00 C ATOM 132 O MET A 10 6.503 0.889 3.326 1.00 0.00 O ATOM 133 CB MET A 10 6.816 3.801 2.180 1.00 0.00 C ATOM 134 CG MET A 10 8.211 3.403 1.690 1.00 0.00 C ATOM 135 SD MET A 10 8.434 3.954 -0.018 1.00 0.00 S ATOM 136 CE MET A 10 10.089 3.264 -0.261 1.00 0.00 C ATOM 0 H MET A 10 8.071 4.755 3.957 1.00 0.00 H new ATOM 0 HA MET A 10 5.537 3.226 3.863 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.057 3.400 1.508 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.712 4.886 2.167 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.973 3.849 2.329 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.335 2.322 1.753 1.00 0.00 H new ATOM 0 HE1 MET A 10 10.433 3.489 -1.271 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.776 3.703 0.463 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.057 2.183 -0.122 1.00 0.00 H new ATOM 146 N ASN A 11 8.296 1.694 4.305 1.00 0.00 N ATOM 147 CA ASN A 11 8.877 0.330 4.467 1.00 0.00 C ATOM 148 C ASN A 11 8.827 -0.091 5.936 1.00 0.00 C ATOM 149 O ASN A 11 9.743 0.156 6.695 1.00 0.00 O ATOM 150 CB ASN A 11 10.326 0.457 3.993 1.00 0.00 C ATOM 151 CG ASN A 11 10.465 -0.177 2.607 1.00 0.00 C ATOM 152 OD1 ASN A 11 9.830 0.250 1.664 1.00 0.00 O ATOM 153 ND2 ASN A 11 11.276 -1.186 2.444 1.00 0.00 N ATOM 0 H ASN A 11 8.870 2.456 4.666 1.00 0.00 H new ATOM 0 HA ASN A 11 8.329 -0.424 3.901 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.617 1.507 3.956 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.995 -0.035 4.699 1.00 0.00 H new ATOM 0 HD21 ASN A 11 11.377 -1.616 1.525 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.809 -1.545 3.236 1.00 0.00 H new ATOM 160 N GLY A 12 7.763 -0.725 6.345 1.00 0.00 N ATOM 161 CA GLY A 12 7.656 -1.158 7.764 1.00 0.00 C ATOM 162 C GLY A 12 6.429 -2.056 7.936 1.00 0.00 C ATOM 163 O GLY A 12 6.437 -2.994 8.708 1.00 0.00 O ATOM 0 H GLY A 12 6.964 -0.961 5.757 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.557 -1.696 8.059 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.576 -0.288 8.415 1.00 0.00 H new ATOM 167 N TYR A 13 5.372 -1.776 7.222 1.00 0.00 N ATOM 168 CA TYR A 13 4.146 -2.615 7.347 1.00 0.00 C ATOM 169 C TYR A 13 3.959 -3.477 6.096 1.00 0.00 C ATOM 170 O TYR A 13 3.983 -4.689 6.156 1.00 0.00 O ATOM 171 CB TYR A 13 2.995 -1.619 7.489 1.00 0.00 C ATOM 172 CG TYR A 13 1.682 -2.346 7.332 1.00 0.00 C ATOM 173 CD1 TYR A 13 1.330 -3.350 8.241 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.817 -2.016 6.282 1.00 0.00 C ATOM 175 CE1 TYR A 13 0.115 -4.026 8.099 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.400 -2.693 6.140 1.00 0.00 C ATOM 177 CZ TYR A 13 -0.752 -3.698 7.049 1.00 0.00 C ATOM 178 OH TYR A 13 -1.951 -4.366 6.910 1.00 0.00 O ATOM 0 H TYR A 13 5.305 -1.004 6.559 1.00 0.00 H new ATOM 0 HA TYR A 13 4.201 -3.298 8.195 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.039 -1.131 8.463 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.082 -0.836 6.736 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.997 -3.602 9.052 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.088 -1.240 5.582 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.156 -4.802 8.800 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.067 -2.440 5.329 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.432 -4.016 6.132 1.00 0.00 H new ATOM 188 N CYS A 14 3.768 -2.860 4.962 1.00 0.00 N ATOM 189 CA CYS A 14 3.574 -3.648 3.710 1.00 0.00 C ATOM 190 C CYS A 14 4.925 -3.972 3.066 1.00 0.00 C ATOM 191 O CYS A 14 5.665 -3.092 2.673 1.00 0.00 O ATOM 192 CB CYS A 14 2.744 -2.748 2.792 1.00 0.00 C ATOM 193 SG CYS A 14 3.606 -1.176 2.537 1.00 0.00 S ATOM 0 H CYS A 14 3.738 -1.847 4.847 1.00 0.00 H new ATOM 0 HA CYS A 14 3.079 -4.600 3.901 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.578 -3.242 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.763 -2.569 3.232 1.00 0.00 H new ATOM 0 HG CYS A 14 2.771 -0.293 2.074 1.00 0.00 H new ATOM 198 N LEU A 15 5.249 -5.232 2.952 1.00 0.00 N ATOM 199 CA LEU A 15 6.547 -5.619 2.330 1.00 0.00 C ATOM 200 C LEU A 15 6.443 -5.532 0.805 1.00 0.00 C ATOM 201 O LEU A 15 7.341 -5.061 0.136 1.00 0.00 O ATOM 202 CB LEU A 15 6.780 -7.073 2.754 1.00 0.00 C ATOM 203 CG LEU A 15 6.836 -7.185 4.277 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.466 -8.524 4.662 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.677 -6.041 4.852 1.00 0.00 C ATOM 0 H LEU A 15 4.669 -6.011 3.264 1.00 0.00 H new ATOM 0 HA LEU A 15 7.361 -4.965 2.642 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.980 -7.703 2.366 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.712 -7.439 2.322 1.00 0.00 H new ATOM 0 HG LEU A 15 5.825 -7.124 4.681 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.508 -8.608 5.748 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.865 -9.339 4.258 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.475 -8.582 4.255 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.713 -6.126 5.938 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.689 -6.095 4.450 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.228 -5.086 4.578 1.00 0.00 H new ATOM 217 N HIS A 16 5.355 -5.997 0.253 1.00 0.00 N ATOM 218 CA HIS A 16 5.194 -5.956 -1.232 1.00 0.00 C ATOM 219 C HIS A 16 3.975 -5.110 -1.613 1.00 0.00 C ATOM 220 O HIS A 16 2.884 -5.619 -1.786 1.00 0.00 O ATOM 221 CB HIS A 16 4.988 -7.417 -1.656 1.00 0.00 C ATOM 222 CG HIS A 16 5.884 -8.307 -0.840 1.00 0.00 C ATOM 223 ND1 HIS A 16 7.076 -8.926 -1.124 1.00 0.00 N flip ATOM 224 CD2 HIS A 16 5.592 -8.630 0.473 1.00 0.00 C flip ATOM 225 CE1 HIS A 16 7.520 -9.620 0.000 1.00 0.00 C flip ATOM 226 NE2 HIS A 16 6.587 -9.406 0.932 1.00 0.00 N flip ATOM 0 H HIS A 16 4.571 -6.403 0.764 1.00 0.00 H new ATOM 0 HA HIS A 16 6.057 -5.508 -1.724 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.946 -7.704 -1.515 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.210 -7.534 -2.717 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.721 -8.315 1.029 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.423 -10.204 0.097 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.626 -9.786 1.878 1.00 0.00 H new ATOM 234 N GLY A 17 4.151 -3.824 -1.746 1.00 0.00 N ATOM 235 CA GLY A 17 3.002 -2.948 -2.116 1.00 0.00 C ATOM 236 C GLY A 17 3.477 -1.496 -2.219 1.00 0.00 C ATOM 237 O GLY A 17 4.592 -1.171 -1.861 1.00 0.00 O ATOM 0 H GLY A 17 5.040 -3.342 -1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.577 -3.271 -3.066 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.213 -3.031 -1.369 1.00 0.00 H new ATOM 241 N GLN A 18 2.640 -0.620 -2.707 1.00 0.00 N ATOM 242 CA GLN A 18 3.044 0.810 -2.834 1.00 0.00 C ATOM 243 C GLN A 18 2.540 1.618 -1.635 1.00 0.00 C ATOM 244 O GLN A 18 1.662 1.190 -0.911 1.00 0.00 O ATOM 245 CB GLN A 18 2.382 1.297 -4.124 1.00 0.00 C ATOM 246 CG GLN A 18 2.977 0.551 -5.319 1.00 0.00 C ATOM 247 CD GLN A 18 4.032 1.429 -5.994 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.803 1.958 -7.064 1.00 0.00 O ATOM 249 NE2 GLN A 18 5.185 1.608 -5.411 1.00 0.00 N ATOM 0 H GLN A 18 1.694 -0.833 -3.023 1.00 0.00 H new ATOM 0 HA GLN A 18 4.127 0.928 -2.860 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.306 1.131 -4.078 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.534 2.370 -4.240 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.425 -0.386 -4.990 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.191 0.296 -6.030 1.00 0.00 H new ATOM 0 HE21 GLN A 18 5.377 1.164 -4.513 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.895 2.192 -5.853 1.00 0.00 H new ATOM 258 N CYS A 19 3.091 2.782 -1.420 1.00 0.00 N ATOM 259 CA CYS A 19 2.647 3.617 -0.267 1.00 0.00 C ATOM 260 C CYS A 19 1.876 4.846 -0.759 1.00 0.00 C ATOM 261 O CYS A 19 2.308 5.549 -1.651 1.00 0.00 O ATOM 262 CB CYS A 19 3.939 4.041 0.434 1.00 0.00 C ATOM 263 SG CYS A 19 3.719 3.927 2.226 1.00 0.00 S ATOM 0 H CYS A 19 3.829 3.191 -1.993 1.00 0.00 H new ATOM 0 HA CYS A 19 1.978 3.073 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.764 3.403 0.117 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.200 5.061 0.153 1.00 0.00 H new ATOM 0 HG CYS A 19 3.754 5.119 2.744 1.00 0.00 H new ATOM 268 N ILE A 20 0.739 5.111 -0.174 1.00 0.00 N ATOM 269 CA ILE A 20 -0.068 6.294 -0.593 1.00 0.00 C ATOM 270 C ILE A 20 -0.818 6.869 0.614 1.00 0.00 C ATOM 271 O ILE A 20 -0.892 6.253 1.660 1.00 0.00 O ATOM 272 CB ILE A 20 -1.057 5.764 -1.633 1.00 0.00 C ATOM 273 CG1 ILE A 20 -1.732 4.493 -1.100 1.00 0.00 C ATOM 274 CG2 ILE A 20 -0.326 5.468 -2.946 1.00 0.00 C ATOM 275 CD1 ILE A 20 -0.896 3.253 -1.439 1.00 0.00 C ATOM 0 H ILE A 20 0.332 4.557 0.579 1.00 0.00 H new ATOM 0 HA ILE A 20 0.553 7.092 -0.999 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.821 6.518 -1.823 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.859 4.568 -0.020 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.728 4.396 -1.532 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.037 5.091 -3.681 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.133 6.383 -3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.447 4.719 -2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.392 2.363 -1.052 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.792 3.169 -2.521 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.091 3.344 -0.985 1.00 0.00 H new ATOM 287 N TYR A 21 -1.377 8.041 0.480 1.00 0.00 N ATOM 288 CA TYR A 21 -2.122 8.646 1.623 1.00 0.00 C ATOM 289 C TYR A 21 -3.580 8.893 1.231 1.00 0.00 C ATOM 290 O TYR A 21 -3.868 9.611 0.294 1.00 0.00 O ATOM 291 CB TYR A 21 -1.410 9.969 1.905 1.00 0.00 C ATOM 292 CG TYR A 21 -2.252 10.804 2.840 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.359 11.504 2.347 1.00 0.00 C ATOM 294 CD2 TYR A 21 -1.926 10.877 4.199 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.141 12.277 3.214 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.707 11.649 5.066 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.815 12.349 4.573 1.00 0.00 C ATOM 298 OH TYR A 21 -4.585 13.111 5.428 1.00 0.00 O ATOM 0 H TYR A 21 -1.351 8.605 -0.369 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.134 7.996 2.498 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.432 9.781 2.349 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.239 10.508 0.973 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.610 11.448 1.298 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.071 10.337 4.579 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.995 12.817 2.834 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.455 11.705 6.115 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.222 13.051 6.336 1.00 0.00 H new ATOM 308 N LEU A 22 -4.505 8.297 1.935 1.00 0.00 N ATOM 309 CA LEU A 22 -5.943 8.493 1.590 1.00 0.00 C ATOM 310 C LEU A 22 -6.484 9.779 2.219 1.00 0.00 C ATOM 311 O LEU A 22 -6.232 10.077 3.370 1.00 0.00 O ATOM 312 CB LEU A 22 -6.649 7.264 2.171 1.00 0.00 C ATOM 313 CG LEU A 22 -6.417 6.055 1.272 1.00 0.00 C ATOM 314 CD1 LEU A 22 -7.417 4.966 1.646 1.00 0.00 C ATOM 315 CD2 LEU A 22 -6.615 6.441 -0.194 1.00 0.00 C ATOM 0 H LEU A 22 -4.328 7.685 2.731 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.100 8.591 0.516 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.274 7.059 3.174 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.717 7.458 2.264 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.397 5.694 1.407 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -7.261 4.095 1.010 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -7.274 4.683 2.689 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.431 5.340 1.507 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.446 5.569 -0.826 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.632 6.804 -0.340 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.908 7.226 -0.462 1.00 0.00 H new ATOM 327 N VAL A 23 -7.232 10.541 1.465 1.00 0.00 N ATOM 328 CA VAL A 23 -7.800 11.809 2.009 1.00 0.00 C ATOM 329 C VAL A 23 -9.154 11.538 2.670 1.00 0.00 C ATOM 330 O VAL A 23 -9.542 12.210 3.606 1.00 0.00 O ATOM 331 CB VAL A 23 -7.964 12.728 0.800 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.981 12.125 -0.169 1.00 0.00 C ATOM 333 CG2 VAL A 23 -8.457 14.098 1.269 1.00 0.00 C ATOM 0 H VAL A 23 -7.474 10.339 0.495 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.159 12.255 2.769 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.005 12.838 0.294 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.096 12.782 -1.031 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.631 11.148 -0.502 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.942 12.014 0.334 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.575 14.756 0.408 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.416 13.986 1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.731 14.529 1.959 1.00 0.00 H new ATOM 343 N ASP A 24 -9.870 10.551 2.204 1.00 0.00 N ATOM 344 CA ASP A 24 -11.189 10.236 2.825 1.00 0.00 C ATOM 345 C ASP A 24 -10.950 9.458 4.117 1.00 0.00 C ATOM 346 O ASP A 24 -11.772 9.435 5.012 1.00 0.00 O ATOM 347 CB ASP A 24 -11.920 9.370 1.798 1.00 0.00 C ATOM 348 CG ASP A 24 -13.395 9.248 2.191 1.00 0.00 C ATOM 349 OD1 ASP A 24 -13.850 10.072 2.966 1.00 0.00 O ATOM 350 OD2 ASP A 24 -14.041 8.332 1.710 1.00 0.00 O ATOM 0 H ASP A 24 -9.601 9.951 1.424 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.768 11.125 3.074 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -11.832 9.812 0.805 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -11.463 8.382 1.748 1.00 0.00 H new ATOM 355 N MET A 25 -9.806 8.842 4.224 1.00 0.00 N ATOM 356 CA MET A 25 -9.461 8.082 5.451 1.00 0.00 C ATOM 357 C MET A 25 -8.033 8.446 5.849 1.00 0.00 C ATOM 358 O MET A 25 -7.155 7.610 5.865 1.00 0.00 O ATOM 359 CB MET A 25 -9.562 6.609 5.055 1.00 0.00 C ATOM 360 CG MET A 25 -10.277 5.830 6.161 1.00 0.00 C ATOM 361 SD MET A 25 -11.936 5.373 5.599 1.00 0.00 S ATOM 362 CE MET A 25 -12.810 5.769 7.134 1.00 0.00 C ATOM 0 H MET A 25 -9.087 8.835 3.501 1.00 0.00 H new ATOM 0 HA MET A 25 -10.114 8.300 6.296 1.00 0.00 H new ATOM 0 HB2 MET A 25 -10.107 6.511 4.116 1.00 0.00 H new ATOM 0 HB3 MET A 25 -8.566 6.197 4.891 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.709 4.936 6.417 1.00 0.00 H new ATOM 0 HG3 MET A 25 -10.341 6.436 7.065 1.00 0.00 H new ATOM 0 HE1 MET A 25 -13.873 5.559 7.012 1.00 0.00 H new ATOM 0 HE2 MET A 25 -12.411 5.162 7.947 1.00 0.00 H new ATOM 0 HE3 MET A 25 -12.673 6.825 7.369 1.00 0.00 H new ATOM 372 N SER A 26 -7.809 9.707 6.135 1.00 0.00 N ATOM 373 CA SER A 26 -6.444 10.201 6.507 1.00 0.00 C ATOM 374 C SER A 26 -5.607 9.112 7.182 1.00 0.00 C ATOM 375 O SER A 26 -5.551 9.012 8.392 1.00 0.00 O ATOM 376 CB SER A 26 -6.698 11.354 7.475 1.00 0.00 C ATOM 377 OG SER A 26 -7.692 10.968 8.416 1.00 0.00 O ATOM 0 H SER A 26 -8.530 10.429 6.126 1.00 0.00 H new ATOM 0 HA SER A 26 -5.879 10.506 5.626 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.776 11.620 7.992 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.023 12.239 6.927 1.00 0.00 H new ATOM 0 HG SER A 26 -7.429 10.126 8.843 1.00 0.00 H new ATOM 383 N GLN A 27 -4.952 8.303 6.399 1.00 0.00 N ATOM 384 CA GLN A 27 -4.105 7.222 6.970 1.00 0.00 C ATOM 385 C GLN A 27 -3.111 6.734 5.912 1.00 0.00 C ATOM 386 O GLN A 27 -3.264 7.001 4.731 1.00 0.00 O ATOM 387 CB GLN A 27 -5.085 6.109 7.365 1.00 0.00 C ATOM 388 CG GLN A 27 -5.466 5.284 6.133 1.00 0.00 C ATOM 389 CD GLN A 27 -6.972 5.017 6.142 1.00 0.00 C ATOM 390 OE1 GLN A 27 -7.695 5.575 6.942 1.00 0.00 O ATOM 391 NE2 GLN A 27 -7.478 4.179 5.278 1.00 0.00 N ATOM 0 H GLN A 27 -4.968 8.345 5.380 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.519 7.554 7.827 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.632 5.465 8.118 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.979 6.543 7.813 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.186 5.817 5.225 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.919 4.341 6.130 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.870 3.710 4.606 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.481 3.993 5.275 1.00 0.00 H new ATOM 400 N ASN A 28 -2.103 6.016 6.321 1.00 0.00 N ATOM 401 CA ASN A 28 -1.109 5.507 5.339 1.00 0.00 C ATOM 402 C ASN A 28 -1.667 4.269 4.635 1.00 0.00 C ATOM 403 O ASN A 28 -1.515 3.156 5.096 1.00 0.00 O ATOM 404 CB ASN A 28 0.126 5.148 6.166 1.00 0.00 C ATOM 405 CG ASN A 28 1.137 6.293 6.100 1.00 0.00 C ATOM 406 OD1 ASN A 28 2.211 6.138 5.553 1.00 0.00 O ATOM 407 ND2 ASN A 28 0.837 7.444 6.636 1.00 0.00 N ATOM 0 H ASN A 28 -1.925 5.760 7.292 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.874 6.239 4.566 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.159 4.960 7.201 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.576 4.230 5.787 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.504 8.215 6.596 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.065 7.573 7.095 1.00 0.00 H new ATOM 414 N TYR A 29 -2.315 4.460 3.520 1.00 0.00 N ATOM 415 CA TYR A 29 -2.889 3.301 2.783 1.00 0.00 C ATOM 416 C TYR A 29 -1.791 2.602 1.979 1.00 0.00 C ATOM 417 O TYR A 29 -0.982 3.240 1.341 1.00 0.00 O ATOM 418 CB TYR A 29 -3.935 3.916 1.857 1.00 0.00 C ATOM 419 CG TYR A 29 -4.551 2.841 0.999 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.796 2.229 -0.009 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.879 2.461 1.209 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.373 1.233 -0.806 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.458 1.465 0.413 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.704 0.852 -0.596 1.00 0.00 C ATOM 425 OH TYR A 29 -6.272 -0.130 -1.382 1.00 0.00 O ATOM 0 H TYR A 29 -2.472 5.370 3.087 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.322 2.550 3.443 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.707 4.413 2.444 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.474 4.677 1.228 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.770 2.525 -0.171 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.460 2.936 1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.792 0.759 -1.583 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.484 1.170 0.577 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.201 -0.275 -1.104 1.00 0.00 H new ATOM 435 N CYS A 30 -1.747 1.299 2.011 1.00 0.00 N ATOM 436 CA CYS A 30 -0.686 0.577 1.249 1.00 0.00 C ATOM 437 C CYS A 30 -1.311 -0.400 0.250 1.00 0.00 C ATOM 438 O CYS A 30 -1.980 -1.341 0.627 1.00 0.00 O ATOM 439 CB CYS A 30 0.111 -0.186 2.308 1.00 0.00 C ATOM 440 SG CYS A 30 1.452 0.860 2.926 1.00 0.00 S ATOM 0 H CYS A 30 -2.395 0.705 2.528 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.061 1.260 0.674 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.543 -0.479 3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.518 -1.103 1.881 1.00 0.00 H new ATOM 0 HG CYS A 30 2.450 0.113 3.294 1.00 0.00 H new ATOM 445 N ARG A 31 -1.089 -0.194 -1.021 1.00 0.00 N ATOM 446 CA ARG A 31 -1.662 -1.131 -2.031 1.00 0.00 C ATOM 447 C ARG A 31 -0.784 -2.377 -2.123 1.00 0.00 C ATOM 448 O ARG A 31 0.428 -2.294 -2.146 1.00 0.00 O ATOM 449 CB ARG A 31 -1.654 -0.365 -3.359 1.00 0.00 C ATOM 450 CG ARG A 31 -1.862 -1.342 -4.526 1.00 0.00 C ATOM 451 CD ARG A 31 -3.237 -1.108 -5.159 1.00 0.00 C ATOM 452 NE ARG A 31 -4.197 -1.150 -4.020 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.272 -1.885 -4.100 1.00 0.00 C ATOM 454 NH1 ARG A 31 -6.008 -1.852 -5.178 1.00 0.00 N ATOM 455 NH2 ARG A 31 -5.613 -2.651 -3.100 1.00 0.00 N ATOM 0 H ARG A 31 -0.540 0.577 -1.402 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.669 -1.457 -1.770 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.442 0.389 -3.359 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.708 0.163 -3.479 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.080 -1.204 -5.272 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.785 -2.369 -4.170 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.277 -0.148 -5.674 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.467 -1.875 -5.898 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.014 -0.604 -3.178 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.743 -1.251 -5.958 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.848 -2.427 -5.240 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.039 -2.675 -2.257 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.453 -3.226 -3.161 1.00 0.00 H new ATOM 469 N CYS A 32 -1.381 -3.531 -2.179 1.00 0.00 N ATOM 470 CA CYS A 32 -0.574 -4.779 -2.273 1.00 0.00 C ATOM 471 C CYS A 32 -0.125 -4.996 -3.716 1.00 0.00 C ATOM 472 O CYS A 32 -0.630 -4.378 -4.632 1.00 0.00 O ATOM 473 CB CYS A 32 -1.511 -5.908 -1.834 1.00 0.00 C ATOM 474 SG CYS A 32 -2.462 -5.399 -0.378 1.00 0.00 S ATOM 0 H CYS A 32 -2.392 -3.666 -2.164 1.00 0.00 H new ATOM 0 HA CYS A 32 0.321 -4.736 -1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.188 -6.166 -2.648 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.932 -6.803 -1.605 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.675 -4.803 0.468 1.00 0.00 H new ATOM 479 N GLU A 33 0.808 -5.879 -3.933 1.00 0.00 N ATOM 480 CA GLU A 33 1.267 -6.136 -5.325 1.00 0.00 C ATOM 481 C GLU A 33 0.245 -7.030 -6.022 1.00 0.00 C ATOM 482 O GLU A 33 0.095 -8.188 -5.693 1.00 0.00 O ATOM 483 CB GLU A 33 2.609 -6.851 -5.179 1.00 0.00 C ATOM 484 CG GLU A 33 2.953 -7.573 -6.484 1.00 0.00 C ATOM 485 CD GLU A 33 4.420 -8.006 -6.457 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.777 -8.766 -5.572 1.00 0.00 O ATOM 487 OE2 GLU A 33 5.162 -7.570 -7.322 1.00 0.00 O ATOM 0 H GLU A 33 1.271 -6.431 -3.211 1.00 0.00 H new ATOM 0 HA GLU A 33 1.370 -5.227 -5.918 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.390 -6.132 -4.933 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.564 -7.566 -4.357 1.00 0.00 H new ATOM 0 HG2 GLU A 33 2.309 -8.443 -6.611 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.773 -6.915 -7.334 1.00 0.00 H new ATOM 494 N VAL A 34 -0.470 -6.484 -6.965 1.00 0.00 N ATOM 495 CA VAL A 34 -1.512 -7.278 -7.686 1.00 0.00 C ATOM 496 C VAL A 34 -1.032 -8.718 -7.903 1.00 0.00 C ATOM 497 O VAL A 34 -0.361 -9.023 -8.868 1.00 0.00 O ATOM 498 CB VAL A 34 -1.712 -6.564 -9.026 1.00 0.00 C ATOM 499 CG1 VAL A 34 -2.881 -7.208 -9.772 1.00 0.00 C ATOM 500 CG2 VAL A 34 -2.034 -5.086 -8.785 1.00 0.00 C ATOM 0 H VAL A 34 -0.379 -5.515 -7.272 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.442 -7.339 -7.121 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.799 -6.648 -9.615 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.026 -6.702 -10.727 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.664 -8.261 -9.949 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.787 -7.120 -9.173 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.175 -4.584 -9.742 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.946 -5.004 -8.194 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.210 -4.617 -8.247 1.00 0.00 H new ATOM 510 N GLY A 35 -1.374 -9.604 -7.003 1.00 0.00 N ATOM 511 CA GLY A 35 -0.941 -11.024 -7.145 1.00 0.00 C ATOM 512 C GLY A 35 -0.777 -11.654 -5.759 1.00 0.00 C ATOM 513 O GLY A 35 -0.700 -12.859 -5.620 1.00 0.00 O ATOM 0 H GLY A 35 -1.935 -9.404 -6.175 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -1.676 -11.582 -7.724 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.001 -11.074 -7.692 1.00 0.00 H new ATOM 517 N TYR A 36 -0.724 -10.850 -4.731 1.00 0.00 N ATOM 518 CA TYR A 36 -0.566 -11.403 -3.353 1.00 0.00 C ATOM 519 C TYR A 36 -1.914 -11.893 -2.823 1.00 0.00 C ATOM 520 O TYR A 36 -2.937 -11.714 -3.452 1.00 0.00 O ATOM 521 CB TYR A 36 -0.054 -10.231 -2.515 1.00 0.00 C ATOM 522 CG TYR A 36 1.421 -10.410 -2.252 1.00 0.00 C ATOM 523 CD1 TYR A 36 2.358 -10.003 -3.210 1.00 0.00 C ATOM 524 CD2 TYR A 36 1.852 -10.984 -1.052 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.725 -10.172 -2.967 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.219 -11.154 -0.809 1.00 0.00 C ATOM 527 CZ TYR A 36 4.156 -10.747 -1.766 1.00 0.00 C ATOM 528 OH TYR A 36 5.504 -10.917 -1.527 1.00 0.00 O ATOM 0 H TYR A 36 -0.783 -9.833 -4.785 1.00 0.00 H new ATOM 0 HA TYR A 36 0.114 -12.254 -3.324 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.230 -9.291 -3.038 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.599 -10.178 -1.572 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.025 -9.559 -4.136 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.129 -11.296 -0.313 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.448 -9.859 -3.706 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.552 -11.599 0.117 1.00 0.00 H new ATOM 0 HH TYR A 36 6.016 -10.299 -2.089 1.00 0.00 H new ATOM 538 N THR A 37 -1.929 -12.517 -1.675 1.00 0.00 N ATOM 539 CA THR A 37 -3.229 -13.014 -1.131 1.00 0.00 C ATOM 540 C THR A 37 -3.467 -12.480 0.283 1.00 0.00 C ATOM 541 O THR A 37 -3.857 -13.209 1.172 1.00 0.00 O ATOM 542 CB THR A 37 -3.099 -14.537 -1.113 1.00 0.00 C ATOM 543 OG1 THR A 37 -4.107 -15.087 -0.277 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.721 -14.928 -0.578 1.00 0.00 C ATOM 0 H THR A 37 -1.110 -12.703 -1.096 1.00 0.00 H new ATOM 0 HA THR A 37 -4.073 -12.682 -1.735 1.00 0.00 H new ATOM 0 HB THR A 37 -3.215 -14.923 -2.126 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.918 -14.859 0.657 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.630 -16.014 -0.566 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.948 -14.506 -1.221 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.601 -14.543 0.434 1.00 0.00 H new ATOM 552 N GLY A 38 -3.242 -11.214 0.498 1.00 0.00 N ATOM 553 CA GLY A 38 -3.465 -10.645 1.857 1.00 0.00 C ATOM 554 C GLY A 38 -3.624 -9.126 1.764 1.00 0.00 C ATOM 555 O GLY A 38 -3.113 -8.491 0.863 1.00 0.00 O ATOM 0 H GLY A 38 -2.915 -10.551 -0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.356 -11.086 2.304 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.626 -10.893 2.507 1.00 0.00 H new ATOM 559 N VAL A 39 -4.325 -8.537 2.696 1.00 0.00 N ATOM 560 CA VAL A 39 -4.510 -7.057 2.670 1.00 0.00 C ATOM 561 C VAL A 39 -3.360 -6.379 3.416 1.00 0.00 C ATOM 562 O VAL A 39 -3.460 -5.243 3.837 1.00 0.00 O ATOM 563 CB VAL A 39 -5.839 -6.809 3.383 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.661 -7.010 4.889 1.00 0.00 C ATOM 565 CG2 VAL A 39 -6.299 -5.374 3.113 1.00 0.00 C ATOM 0 H VAL A 39 -4.777 -9.017 3.474 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.517 -6.654 1.657 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.586 -7.510 3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.610 -6.832 5.394 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.332 -8.031 5.083 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.914 -6.310 5.264 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.247 -5.194 3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -5.550 -4.676 3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -6.428 -5.229 2.040 1.00 0.00 H new ATOM 575 N ARG A 40 -2.267 -7.071 3.579 1.00 0.00 N ATOM 576 CA ARG A 40 -1.099 -6.477 4.297 1.00 0.00 C ATOM 577 C ARG A 40 0.152 -6.556 3.420 1.00 0.00 C ATOM 578 O ARG A 40 1.127 -5.871 3.654 1.00 0.00 O ATOM 579 CB ARG A 40 -0.937 -7.313 5.571 1.00 0.00 C ATOM 580 CG ARG A 40 0.323 -6.870 6.331 1.00 0.00 C ATOM 581 CD ARG A 40 1.551 -7.670 5.863 1.00 0.00 C ATOM 582 NE ARG A 40 1.058 -9.051 5.620 1.00 0.00 N ATOM 583 CZ ARG A 40 1.115 -9.949 6.569 1.00 0.00 C ATOM 584 NH1 ARG A 40 1.382 -9.590 7.796 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.896 -11.206 6.293 1.00 0.00 N ATOM 0 H ARG A 40 -2.130 -8.025 3.246 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.249 -5.423 4.533 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.815 -7.197 6.206 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.865 -8.370 5.316 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.494 -5.805 6.172 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.177 -7.012 7.402 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.977 -7.240 4.956 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.336 -7.661 6.619 1.00 0.00 H new ATOM 0 HE ARG A 40 0.673 -9.300 4.709 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.547 -8.608 8.016 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.426 -10.292 8.535 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.680 -11.488 5.337 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.941 -11.906 7.034 1.00 0.00 H new ATOM 599 N CYS A 41 0.127 -7.377 2.404 1.00 0.00 N ATOM 600 CA CYS A 41 1.311 -7.496 1.504 1.00 0.00 C ATOM 601 C CYS A 41 2.460 -8.181 2.243 1.00 0.00 C ATOM 602 O CYS A 41 3.337 -7.537 2.785 1.00 0.00 O ATOM 603 CB CYS A 41 1.700 -6.061 1.131 1.00 0.00 C ATOM 604 SG CYS A 41 0.218 -5.057 0.850 1.00 0.00 S ATOM 0 H CYS A 41 -0.664 -7.972 2.158 1.00 0.00 H new ATOM 0 HA CYS A 41 1.088 -8.092 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.299 -5.621 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.319 -6.067 0.234 1.00 0.00 H new ATOM 0 HG CYS A 41 -0.724 -5.803 0.353 1.00 0.00 H new ATOM 609 N GLU A 42 2.458 -9.482 2.272 1.00 0.00 N ATOM 610 CA GLU A 42 3.548 -10.216 2.982 1.00 0.00 C ATOM 611 C GLU A 42 3.700 -11.644 2.442 1.00 0.00 C ATOM 612 O GLU A 42 4.783 -12.194 2.436 1.00 0.00 O ATOM 613 CB GLU A 42 3.121 -10.243 4.448 1.00 0.00 C ATOM 614 CG GLU A 42 4.079 -11.131 5.244 1.00 0.00 C ATOM 615 CD GLU A 42 3.373 -12.435 5.621 1.00 0.00 C ATOM 616 OE1 GLU A 42 2.643 -12.951 4.791 1.00 0.00 O ATOM 617 OE2 GLU A 42 3.576 -12.894 6.733 1.00 0.00 O ATOM 0 H GLU A 42 1.750 -10.073 1.836 1.00 0.00 H new ATOM 0 HA GLU A 42 4.514 -9.731 2.841 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.122 -9.232 4.856 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.102 -10.621 4.534 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.969 -11.345 4.653 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.411 -10.612 6.143 1.00 0.00 H new ATOM 624 N HIS A 43 2.636 -12.259 1.986 1.00 0.00 N ATOM 625 CA HIS A 43 2.769 -13.647 1.455 1.00 0.00 C ATOM 626 C HIS A 43 2.249 -13.739 0.013 1.00 0.00 C ATOM 627 O HIS A 43 1.113 -13.402 -0.291 1.00 0.00 O ATOM 628 CB HIS A 43 1.964 -14.547 2.402 1.00 0.00 C ATOM 629 CG HIS A 43 0.576 -14.006 2.617 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.114 -12.845 3.186 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 -0.552 -14.725 2.259 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -1.277 -12.842 3.183 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -1.627 -13.998 2.614 1.00 0.00 N flip ATOM 0 H HIS A 43 1.695 -11.865 1.959 1.00 0.00 H new ATOM 0 HA HIS A 43 3.813 -13.958 1.418 1.00 0.00 H new ATOM 0 HB2 HIS A 43 1.905 -15.554 1.989 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.479 -14.625 3.359 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -0.566 -15.694 1.781 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.933 -12.071 3.560 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -2.592 -14.294 2.466 1.00 0.00 H new ATOM 641 N PHE A 44 3.098 -14.194 -0.872 1.00 0.00 N ATOM 642 CA PHE A 44 2.724 -14.330 -2.310 1.00 0.00 C ATOM 643 C PHE A 44 1.972 -15.645 -2.537 1.00 0.00 C ATOM 644 O PHE A 44 2.553 -16.712 -2.533 1.00 0.00 O ATOM 645 CB PHE A 44 4.076 -14.343 -3.032 1.00 0.00 C ATOM 646 CG PHE A 44 3.890 -14.187 -4.524 1.00 0.00 C ATOM 647 CD1 PHE A 44 3.254 -13.052 -5.042 1.00 0.00 C ATOM 648 CD2 PHE A 44 4.374 -15.173 -5.393 1.00 0.00 C ATOM 649 CE1 PHE A 44 3.102 -12.903 -6.425 1.00 0.00 C ATOM 650 CE2 PHE A 44 4.219 -15.025 -6.777 1.00 0.00 C ATOM 651 CZ PHE A 44 3.584 -13.890 -7.293 1.00 0.00 C ATOM 0 H PHE A 44 4.052 -14.482 -0.654 1.00 0.00 H new ATOM 0 HA PHE A 44 2.067 -13.535 -2.663 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.703 -13.536 -2.653 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.597 -15.277 -2.822 1.00 0.00 H new ATOM 0 HD1 PHE A 44 2.880 -12.291 -4.373 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.867 -16.048 -4.996 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.613 -12.026 -6.823 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.590 -15.787 -7.446 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.466 -13.775 -8.360 1.00 0.00 H new ATOM 661 N PHE A 45 0.683 -15.578 -2.731 1.00 0.00 N ATOM 662 CA PHE A 45 -0.106 -16.825 -2.953 1.00 0.00 C ATOM 663 C PHE A 45 0.328 -17.487 -4.268 1.00 0.00 C ATOM 664 O PHE A 45 0.041 -18.640 -4.520 1.00 0.00 O ATOM 665 CB PHE A 45 -1.572 -16.352 -2.992 1.00 0.00 C ATOM 666 CG PHE A 45 -2.279 -16.832 -4.243 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.592 -18.188 -4.397 1.00 0.00 C ATOM 668 CD2 PHE A 45 -2.618 -15.917 -5.243 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.246 -18.627 -5.555 1.00 0.00 C ATOM 670 CE2 PHE A 45 -3.271 -16.355 -6.401 1.00 0.00 C ATOM 671 CZ PHE A 45 -3.585 -17.710 -6.557 1.00 0.00 C ATOM 0 H PHE A 45 0.141 -14.714 -2.746 1.00 0.00 H new ATOM 0 HA PHE A 45 0.042 -17.577 -2.178 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.098 -16.721 -2.112 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.605 -15.263 -2.950 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -2.329 -18.895 -3.624 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.376 -14.871 -5.122 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.489 -19.673 -5.675 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -3.533 -15.648 -7.174 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.089 -18.048 -7.450 1.00 0.00 H new ATOM 681 N LEU A 46 1.012 -16.761 -5.107 1.00 0.00 N ATOM 682 CA LEU A 46 1.459 -17.340 -6.403 1.00 0.00 C ATOM 683 C LEU A 46 2.920 -17.789 -6.308 1.00 0.00 C ATOM 684 O LEU A 46 3.471 -17.717 -5.223 1.00 0.00 O ATOM 685 CB LEU A 46 1.310 -16.198 -7.407 1.00 0.00 C ATOM 686 CG LEU A 46 -0.172 -15.909 -7.638 1.00 0.00 C ATOM 687 CD1 LEU A 46 -0.372 -14.406 -7.840 1.00 0.00 C ATOM 688 CD2 LEU A 46 -0.652 -16.660 -8.882 1.00 0.00 C ATOM 689 OXT LEU A 46 3.461 -18.198 -7.323 1.00 0.00 O ATOM 0 H LEU A 46 1.281 -15.790 -4.950 1.00 0.00 H new ATOM 0 HA LEU A 46 0.880 -18.218 -6.690 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.811 -15.305 -7.034 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.790 -16.463 -8.349 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.746 -16.239 -6.772 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.429 -14.199 -8.005 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.031 -13.871 -6.953 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.202 -14.076 -8.706 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.710 -16.453 -9.046 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.079 -16.331 -9.749 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.510 -17.731 -8.738 1.00 0.00 H new TER 701 LEU A 46