USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=15 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 17 ASN : amide:sc= -19.7! C(o=-19!,f=-22!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ 177:sc= 0.556 (180deg=0.285) USER MOD Single : A 1 THR N :NH3+ -122:sc= 0.596 (180deg=0.0171) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.19 USER MOD Single : A 7 SER OG : rot 81:sc= 1.12 USER MOD Single : A 8 MET CE :methyl -171:sc=-0.000122 (180deg=-0.0439) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= -1.62 F(o=-3.8!,f=-1.6) USER MOD Single : A 14 SER OG : rot -155:sc= -0.476 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= -0.972 USER MOD Single : A 25 SER OG : rot 66:sc= 1.18 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -4.73! C(o=-5.9!,f=-4.7!) USER MOD Single : A 34 SER OG : rot 13:sc= 0.739 USER MOD Single : A 35 MET CE :methyl 142:sc= -0.354 (180deg=-1.19) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 16.419 9.932 -3.286 1.00 0.00 N ATOM 2 CA THR A 1 15.856 8.558 -3.309 1.00 0.00 C ATOM 3 C THR A 1 16.514 7.724 -2.199 1.00 0.00 C ATOM 4 O THR A 1 17.196 6.743 -2.456 1.00 0.00 O ATOM 5 CB THR A 1 16.137 7.938 -4.687 1.00 0.00 C ATOM 6 OG1 THR A 1 17.080 8.750 -5.382 1.00 0.00 O ATOM 7 CG2 THR A 1 14.842 7.863 -5.500 1.00 0.00 C ATOM 0 H1 THR A 1 15.651 10.620 -3.151 1.00 0.00 H new ATOM 0 H2 THR A 1 17.100 10.015 -2.504 1.00 0.00 H new ATOM 0 H3 THR A 1 16.901 10.125 -4.187 1.00 0.00 H new ATOM 0 HA THR A 1 14.780 8.581 -3.137 1.00 0.00 H new ATOM 0 HB THR A 1 16.536 6.933 -4.554 1.00 0.00 H new ATOM 0 HG1 THR A 1 17.264 8.358 -6.261 1.00 0.00 H new ATOM 0 HG21 THR A 1 15.050 7.423 -6.475 1.00 0.00 H new ATOM 0 HG22 THR A 1 14.115 7.247 -4.971 1.00 0.00 H new ATOM 0 HG23 THR A 1 14.438 8.866 -5.634 1.00 0.00 H new ATOM 17 N VAL A 2 16.342 8.122 -0.966 1.00 0.00 N ATOM 18 CA VAL A 2 16.982 7.380 0.158 1.00 0.00 C ATOM 19 C VAL A 2 16.691 5.887 0.017 1.00 0.00 C ATOM 20 O VAL A 2 17.505 5.065 0.356 1.00 0.00 O ATOM 21 CB VAL A 2 16.442 7.880 1.509 1.00 0.00 C ATOM 22 CG1 VAL A 2 17.437 8.865 2.130 1.00 0.00 C ATOM 23 CG2 VAL A 2 15.094 8.585 1.315 1.00 0.00 C ATOM 0 H VAL A 2 15.785 8.930 -0.689 1.00 0.00 H new ATOM 0 HA VAL A 2 18.058 7.551 0.122 1.00 0.00 H new ATOM 0 HB VAL A 2 16.308 7.023 2.169 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.051 9.217 3.087 1.00 0.00 H new ATOM 0 HG12 VAL A 2 18.394 8.366 2.286 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.575 9.714 1.460 1.00 0.00 H new ATOM 0 HG21 VAL A 2 14.724 8.934 2.279 1.00 0.00 H new ATOM 0 HG22 VAL A 2 15.221 9.436 0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 2 14.377 7.887 0.882 1.00 0.00 H new ATOM 33 N PHE A 3 15.537 5.533 -0.474 1.00 0.00 N ATOM 34 CA PHE A 3 15.196 4.083 -0.628 1.00 0.00 C ATOM 35 C PHE A 3 16.381 3.341 -1.253 1.00 0.00 C ATOM 36 O PHE A 3 16.842 2.338 -0.734 1.00 0.00 O ATOM 37 CB PHE A 3 13.967 3.941 -1.526 1.00 0.00 C ATOM 38 CG PHE A 3 13.076 5.143 -1.330 1.00 0.00 C ATOM 39 CD1 PHE A 3 12.258 5.227 -0.199 1.00 0.00 C ATOM 40 CD2 PHE A 3 13.078 6.176 -2.274 1.00 0.00 C ATOM 41 CE1 PHE A 3 11.440 6.345 -0.011 1.00 0.00 C ATOM 42 CE2 PHE A 3 12.260 7.295 -2.086 1.00 0.00 C ATOM 43 CZ PHE A 3 11.440 7.378 -0.954 1.00 0.00 C ATOM 0 H PHE A 3 14.811 6.183 -0.777 1.00 0.00 H new ATOM 0 HA PHE A 3 14.979 3.654 0.351 1.00 0.00 H new ATOM 0 HB2 PHE A 3 14.270 3.863 -2.570 1.00 0.00 H new ATOM 0 HB3 PHE A 3 13.426 3.027 -1.282 1.00 0.00 H new ATOM 0 HD1 PHE A 3 12.258 4.429 0.529 1.00 0.00 H new ATOM 0 HD2 PHE A 3 13.711 6.109 -3.147 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.808 6.411 0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.261 8.094 -2.813 1.00 0.00 H new ATOM 0 HZ PHE A 3 10.807 8.241 -0.809 1.00 0.00 H new ATOM 53 N ALA A 4 16.925 3.863 -2.319 1.00 0.00 N ATOM 54 CA ALA A 4 18.133 3.229 -2.922 1.00 0.00 C ATOM 55 C ALA A 4 19.247 3.222 -1.877 1.00 0.00 C ATOM 56 O ALA A 4 19.961 2.248 -1.715 1.00 0.00 O ATOM 57 CB ALA A 4 18.581 4.032 -4.146 1.00 0.00 C ATOM 0 H ALA A 4 16.587 4.698 -2.797 1.00 0.00 H new ATOM 0 HA ALA A 4 17.904 2.210 -3.234 1.00 0.00 H new ATOM 0 HB1 ALA A 4 19.464 3.566 -4.584 1.00 0.00 H new ATOM 0 HB2 ALA A 4 17.778 4.051 -4.883 1.00 0.00 H new ATOM 0 HB3 ALA A 4 18.821 5.052 -3.844 1.00 0.00 H new ATOM 63 N PHE A 5 19.345 4.273 -1.112 1.00 0.00 N ATOM 64 CA PHE A 5 20.347 4.307 -0.012 1.00 0.00 C ATOM 65 C PHE A 5 20.006 3.220 1.000 1.00 0.00 C ATOM 66 O PHE A 5 20.808 2.366 1.279 1.00 0.00 O ATOM 67 CB PHE A 5 20.325 5.682 0.669 1.00 0.00 C ATOM 68 CG PHE A 5 21.696 5.991 1.230 1.00 0.00 C ATOM 69 CD1 PHE A 5 22.817 5.990 0.386 1.00 0.00 C ATOM 70 CD2 PHE A 5 21.848 6.274 2.592 1.00 0.00 C ATOM 71 CE1 PHE A 5 24.086 6.273 0.906 1.00 0.00 C ATOM 72 CE2 PHE A 5 23.117 6.557 3.110 1.00 0.00 C ATOM 73 CZ PHE A 5 24.236 6.556 2.268 1.00 0.00 C ATOM 0 H PHE A 5 18.772 5.112 -1.202 1.00 0.00 H new ATOM 0 HA PHE A 5 21.344 4.132 -0.416 1.00 0.00 H new ATOM 0 HB2 PHE A 5 20.032 6.450 -0.048 1.00 0.00 H new ATOM 0 HB3 PHE A 5 19.583 5.692 1.468 1.00 0.00 H new ATOM 0 HD1 PHE A 5 22.701 5.771 -0.665 1.00 0.00 H new ATOM 0 HD2 PHE A 5 20.986 6.274 3.243 1.00 0.00 H new ATOM 0 HE1 PHE A 5 24.949 6.273 0.256 1.00 0.00 H new ATOM 0 HE2 PHE A 5 23.233 6.777 4.161 1.00 0.00 H new ATOM 0 HZ PHE A 5 25.215 6.774 2.670 1.00 0.00 H new ATOM 83 N ALA A 6 18.806 3.217 1.516 1.00 0.00 N ATOM 84 CA ALA A 6 18.405 2.148 2.473 1.00 0.00 C ATOM 85 C ALA A 6 18.710 0.785 1.854 1.00 0.00 C ATOM 86 O ALA A 6 19.148 -0.127 2.526 1.00 0.00 O ATOM 87 CB ALA A 6 16.905 2.249 2.763 1.00 0.00 C ATOM 0 H ALA A 6 18.086 3.911 1.315 1.00 0.00 H new ATOM 0 HA ALA A 6 18.959 2.266 3.404 1.00 0.00 H new ATOM 0 HB1 ALA A 6 16.616 1.465 3.463 1.00 0.00 H new ATOM 0 HB2 ALA A 6 16.683 3.224 3.198 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.346 2.130 1.835 1.00 0.00 H new ATOM 93 N SER A 7 18.519 0.655 0.571 1.00 0.00 N ATOM 94 CA SER A 7 18.838 -0.633 -0.101 1.00 0.00 C ATOM 95 C SER A 7 20.340 -0.890 0.012 1.00 0.00 C ATOM 96 O SER A 7 20.775 -1.843 0.632 1.00 0.00 O ATOM 97 CB SER A 7 18.450 -0.553 -1.577 1.00 0.00 C ATOM 98 OG SER A 7 17.144 0.008 -1.702 1.00 0.00 O ATOM 0 H SER A 7 18.156 1.386 -0.041 1.00 0.00 H new ATOM 0 HA SER A 7 18.283 -1.442 0.374 1.00 0.00 H new ATOM 0 HB2 SER A 7 19.172 0.057 -2.120 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.473 -1.547 -2.023 1.00 0.00 H new ATOM 0 HG SER A 7 17.199 0.984 -1.635 1.00 0.00 H new ATOM 104 N MET A 8 21.136 -0.027 -0.561 1.00 0.00 N ATOM 105 CA MET A 8 22.614 -0.190 -0.467 1.00 0.00 C ATOM 106 C MET A 8 23.007 -0.305 1.001 1.00 0.00 C ATOM 107 O MET A 8 23.889 -1.052 1.368 1.00 0.00 O ATOM 108 CB MET A 8 23.301 1.038 -1.066 1.00 0.00 C ATOM 109 CG MET A 8 23.640 0.778 -2.539 1.00 0.00 C ATOM 110 SD MET A 8 24.304 2.289 -3.283 1.00 0.00 S ATOM 111 CE MET A 8 22.720 3.075 -3.676 1.00 0.00 C ATOM 0 H MET A 8 20.824 0.786 -1.092 1.00 0.00 H new ATOM 0 HA MET A 8 22.918 -1.084 -1.010 1.00 0.00 H new ATOM 0 HB2 MET A 8 22.649 1.908 -0.982 1.00 0.00 H new ATOM 0 HB3 MET A 8 24.210 1.265 -0.509 1.00 0.00 H new ATOM 0 HG2 MET A 8 24.368 -0.029 -2.618 1.00 0.00 H new ATOM 0 HG3 MET A 8 22.748 0.457 -3.077 1.00 0.00 H new ATOM 0 HE1 MET A 8 22.895 3.958 -4.291 1.00 0.00 H new ATOM 0 HE2 MET A 8 22.090 2.372 -4.221 1.00 0.00 H new ATOM 0 HE3 MET A 8 22.221 3.369 -2.753 1.00 0.00 H new ATOM 121 N LEU A 9 22.378 0.468 1.829 1.00 0.00 N ATOM 122 CA LEU A 9 22.714 0.472 3.272 1.00 0.00 C ATOM 123 C LEU A 9 22.441 -0.914 3.850 1.00 0.00 C ATOM 124 O LEU A 9 23.344 -1.620 4.255 1.00 0.00 O ATOM 125 CB LEU A 9 21.849 1.516 3.985 1.00 0.00 C ATOM 126 CG LEU A 9 22.694 2.741 4.358 1.00 0.00 C ATOM 127 CD1 LEU A 9 23.764 2.344 5.378 1.00 0.00 C ATOM 128 CD2 LEU A 9 23.364 3.312 3.104 1.00 0.00 C ATOM 0 H LEU A 9 21.631 1.110 1.563 1.00 0.00 H new ATOM 0 HA LEU A 9 23.766 0.721 3.413 1.00 0.00 H new ATOM 0 HB2 LEU A 9 21.024 1.817 3.339 1.00 0.00 H new ATOM 0 HB3 LEU A 9 21.409 1.082 4.883 1.00 0.00 H new ATOM 0 HG LEU A 9 22.045 3.500 4.796 1.00 0.00 H new ATOM 0 HD11 LEU A 9 24.360 3.218 5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 9 23.284 1.952 6.275 1.00 0.00 H new ATOM 0 HD13 LEU A 9 24.410 1.579 4.948 1.00 0.00 H new ATOM 0 HD21 LEU A 9 23.963 4.182 3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.007 2.554 2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 9 22.599 3.608 2.386 1.00 0.00 H new ATOM 140 N CYS A 10 21.208 -1.334 3.836 1.00 0.00 N ATOM 141 CA CYS A 10 20.884 -2.703 4.321 1.00 0.00 C ATOM 142 C CYS A 10 21.803 -3.702 3.632 1.00 0.00 C ATOM 143 O CYS A 10 22.286 -4.642 4.235 1.00 0.00 O ATOM 144 CB CYS A 10 19.432 -3.038 3.979 1.00 0.00 C ATOM 145 SG CYS A 10 18.338 -2.339 5.240 1.00 0.00 S ATOM 0 H CYS A 10 20.410 -0.788 3.510 1.00 0.00 H new ATOM 0 HA CYS A 10 21.022 -2.751 5.401 1.00 0.00 H new ATOM 0 HB2 CYS A 10 19.177 -2.637 2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 10 19.300 -4.119 3.926 1.00 0.00 H new ATOM 0 HG CYS A 10 17.103 -2.622 4.948 1.00 0.00 H new ATOM 151 N LEU A 11 22.020 -3.513 2.366 1.00 0.00 N ATOM 152 CA LEU A 11 22.876 -4.451 1.600 1.00 0.00 C ATOM 153 C LEU A 11 24.352 -4.150 1.881 1.00 0.00 C ATOM 154 O LEU A 11 24.962 -4.730 2.757 1.00 0.00 O ATOM 155 CB LEU A 11 22.588 -4.267 0.105 1.00 0.00 C ATOM 156 CG LEU A 11 21.226 -4.878 -0.242 1.00 0.00 C ATOM 157 CD1 LEU A 11 20.772 -4.371 -1.613 1.00 0.00 C ATOM 158 CD2 LEU A 11 21.337 -6.405 -0.281 1.00 0.00 C ATOM 0 H LEU A 11 21.636 -2.740 1.823 1.00 0.00 H new ATOM 0 HA LEU A 11 22.662 -5.477 1.897 1.00 0.00 H new ATOM 0 HB2 LEU A 11 22.596 -3.207 -0.148 1.00 0.00 H new ATOM 0 HB3 LEU A 11 23.371 -4.742 -0.486 1.00 0.00 H new ATOM 0 HG LEU A 11 20.500 -4.586 0.517 1.00 0.00 H new ATOM 0 HD11 LEU A 11 19.803 -4.806 -1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 11 20.687 -3.285 -1.589 1.00 0.00 H new ATOM 0 HD13 LEU A 11 21.502 -4.661 -2.368 1.00 0.00 H new ATOM 0 HD21 LEU A 11 20.366 -6.834 -0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 11 22.066 -6.698 -1.037 1.00 0.00 H new ATOM 0 HD23 LEU A 11 21.658 -6.771 0.694 1.00 0.00 H new ATOM 170 N LEU A 12 24.938 -3.296 1.089 1.00 0.00 N ATOM 171 CA LEU A 12 26.395 -2.994 1.214 1.00 0.00 C ATOM 172 C LEU A 12 26.774 -2.737 2.669 1.00 0.00 C ATOM 173 O LEU A 12 27.843 -3.120 3.110 1.00 0.00 O ATOM 174 CB LEU A 12 26.731 -1.742 0.395 1.00 0.00 C ATOM 175 CG LEU A 12 26.735 -2.077 -1.102 1.00 0.00 C ATOM 176 CD1 LEU A 12 26.958 -0.797 -1.912 1.00 0.00 C ATOM 177 CD2 LEU A 12 27.857 -3.073 -1.411 1.00 0.00 C ATOM 0 H LEU A 12 24.461 -2.784 0.346 1.00 0.00 H new ATOM 0 HA LEU A 12 26.953 -3.854 0.845 1.00 0.00 H new ATOM 0 HB2 LEU A 12 26.001 -0.958 0.598 1.00 0.00 H new ATOM 0 HB3 LEU A 12 27.706 -1.355 0.692 1.00 0.00 H new ATOM 0 HG LEU A 12 25.776 -2.520 -1.371 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.961 -1.035 -2.976 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.157 -0.089 -1.701 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.915 -0.354 -1.637 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.854 -3.306 -2.476 1.00 0.00 H new ATOM 0 HD22 LEU A 12 28.817 -2.635 -1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 12 27.700 -3.987 -0.839 1.00 0.00 H new ATOM 189 N ASN A 13 25.982 -1.991 3.385 1.00 0.00 N ATOM 190 CA ASN A 13 26.404 -1.609 4.761 1.00 0.00 C ATOM 191 C ASN A 13 26.360 -2.819 5.669 1.00 0.00 C ATOM 192 O ASN A 13 27.320 -3.140 6.337 1.00 0.00 O ATOM 193 CB ASN A 13 25.471 -0.550 5.350 1.00 0.00 C ATOM 194 CG ASN A 13 26.265 0.383 6.264 1.00 0.00 C ATOM 195 OD1 ASN A 13 27.284 1.029 5.783 1.00 0.00 O flip ATOM 196 ND2 ASN A 13 25.953 0.524 7.430 1.00 0.00 N flip ATOM 0 H ASN A 13 25.075 -1.634 3.084 1.00 0.00 H new ATOM 0 HA ASN A 13 27.416 -1.210 4.694 1.00 0.00 H new ATOM 0 HB2 ASN A 13 25.002 0.022 4.549 1.00 0.00 H new ATOM 0 HB3 ASN A 13 24.669 -1.029 5.911 1.00 0.00 H new ATOM 0 HD21 ASN A 13 25.153 0.017 7.809 1.00 0.00 H new ATOM 0 HD22 ASN A 13 26.491 1.149 8.030 1.00 0.00 H new ATOM 203 N SER A 14 25.189 -3.328 5.884 1.00 0.00 N ATOM 204 CA SER A 14 25.018 -4.315 6.973 1.00 0.00 C ATOM 205 C SER A 14 25.750 -5.624 6.659 1.00 0.00 C ATOM 206 O SER A 14 26.064 -6.384 7.555 1.00 0.00 O ATOM 207 CB SER A 14 23.529 -4.558 7.180 1.00 0.00 C ATOM 208 OG SER A 14 22.803 -3.414 6.733 1.00 0.00 O ATOM 0 H SER A 14 24.345 -3.105 5.356 1.00 0.00 H new ATOM 0 HA SER A 14 25.456 -3.920 7.890 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.212 -5.443 6.629 1.00 0.00 H new ATOM 0 HB3 SER A 14 23.322 -4.747 8.233 1.00 0.00 H new ATOM 0 HG SER A 14 21.941 -3.371 7.198 1.00 0.00 H new ATOM 214 N THR A 15 26.061 -5.892 5.421 1.00 0.00 N ATOM 215 CA THR A 15 26.809 -7.148 5.122 1.00 0.00 C ATOM 216 C THR A 15 28.313 -6.896 5.228 1.00 0.00 C ATOM 217 O THR A 15 29.064 -7.782 5.582 1.00 0.00 O ATOM 218 CB THR A 15 26.443 -7.676 3.725 1.00 0.00 C ATOM 219 OG1 THR A 15 27.137 -8.895 3.491 1.00 0.00 O ATOM 220 CG2 THR A 15 26.822 -6.662 2.644 1.00 0.00 C ATOM 0 H THR A 15 25.835 -5.308 4.616 1.00 0.00 H new ATOM 0 HA THR A 15 26.529 -7.907 5.853 1.00 0.00 H new ATOM 0 HB THR A 15 25.366 -7.841 3.684 1.00 0.00 H new ATOM 0 HG1 THR A 15 26.906 -9.237 2.602 1.00 0.00 H new ATOM 0 HG21 THR A 15 26.554 -7.057 1.664 1.00 0.00 H new ATOM 0 HG22 THR A 15 26.287 -5.728 2.817 1.00 0.00 H new ATOM 0 HG23 THR A 15 27.896 -6.477 2.679 1.00 0.00 H new ATOM 228 N VAL A 16 28.764 -5.705 4.946 1.00 0.00 N ATOM 229 CA VAL A 16 30.226 -5.424 5.057 1.00 0.00 C ATOM 230 C VAL A 16 30.467 -3.932 4.965 1.00 0.00 C ATOM 231 O VAL A 16 30.512 -3.373 3.883 1.00 0.00 O ATOM 232 CB VAL A 16 30.990 -6.103 3.915 1.00 0.00 C ATOM 233 CG1 VAL A 16 31.825 -7.265 4.456 1.00 0.00 C ATOM 234 CG2 VAL A 16 30.020 -6.629 2.854 1.00 0.00 C ATOM 0 H VAL A 16 28.189 -4.918 4.645 1.00 0.00 H new ATOM 0 HA VAL A 16 30.576 -5.809 6.015 1.00 0.00 H new ATOM 0 HB VAL A 16 31.648 -5.362 3.460 1.00 0.00 H new ATOM 0 HG11 VAL A 16 32.363 -7.739 3.635 1.00 0.00 H new ATOM 0 HG12 VAL A 16 32.539 -6.890 5.189 1.00 0.00 H new ATOM 0 HG13 VAL A 16 31.169 -7.995 4.930 1.00 0.00 H new ATOM 0 HG21 VAL A 16 30.582 -7.107 2.052 1.00 0.00 H new ATOM 0 HG22 VAL A 16 29.344 -7.355 3.307 1.00 0.00 H new ATOM 0 HG23 VAL A 16 29.442 -5.800 2.447 1.00 0.00 H new ATOM 244 N ASN A 17 30.709 -3.280 6.064 1.00 0.00 N ATOM 245 CA ASN A 17 31.033 -1.838 5.972 1.00 0.00 C ATOM 246 C ASN A 17 31.354 -1.250 7.337 1.00 0.00 C ATOM 247 O ASN A 17 32.359 -0.584 7.492 1.00 0.00 O ATOM 248 CB ASN A 17 29.848 -1.109 5.343 1.00 0.00 C ATOM 249 CG ASN A 17 30.263 -0.574 3.980 1.00 0.00 C ATOM 250 OD1 ASN A 17 29.524 -0.653 3.015 1.00 0.00 O ATOM 251 ND2 ASN A 17 31.445 -0.064 3.854 1.00 0.00 N ATOM 0 H ASN A 17 30.697 -3.675 7.004 1.00 0.00 H new ATOM 0 HA ASN A 17 31.921 -1.714 5.352 1.00 0.00 H new ATOM 0 HB2 ASN A 17 29.001 -1.787 5.239 1.00 0.00 H new ATOM 0 HB3 ASN A 17 29.525 -0.291 5.986 1.00 0.00 H new ATOM 0 HD21 ASN A 17 31.761 0.273 2.945 1.00 0.00 H new ATOM 0 HD22 ASN A 17 32.061 0.001 4.664 1.00 0.00 H new ATOM 258 N PRO A 18 30.530 -1.485 8.321 1.00 0.00 N ATOM 259 CA PRO A 18 30.771 -0.949 9.687 1.00 0.00 C ATOM 260 C PRO A 18 32.185 -1.286 10.151 1.00 0.00 C ATOM 261 O PRO A 18 32.733 -0.665 11.040 1.00 0.00 O ATOM 262 CB PRO A 18 29.729 -1.656 10.556 1.00 0.00 C ATOM 263 CG PRO A 18 28.644 -2.078 9.620 1.00 0.00 C ATOM 264 CD PRO A 18 29.292 -2.278 8.250 1.00 0.00 C ATOM 0 HA PRO A 18 30.684 0.136 9.735 1.00 0.00 H new ATOM 0 HB2 PRO A 18 30.163 -2.516 11.066 1.00 0.00 H new ATOM 0 HB3 PRO A 18 29.344 -0.989 11.327 1.00 0.00 H new ATOM 0 HG2 PRO A 18 28.175 -3.000 9.963 1.00 0.00 H new ATOM 0 HG3 PRO A 18 27.861 -1.321 9.570 1.00 0.00 H new ATOM 0 HD2 PRO A 18 29.503 -3.330 8.058 1.00 0.00 H new ATOM 0 HD3 PRO A 18 28.642 -1.931 7.447 1.00 0.00 H new ATOM 272 N ILE A 19 32.771 -2.275 9.538 1.00 0.00 N ATOM 273 CA ILE A 19 34.143 -2.679 9.916 1.00 0.00 C ATOM 274 C ILE A 19 35.123 -1.558 9.557 1.00 0.00 C ATOM 275 O ILE A 19 35.733 -0.961 10.424 1.00 0.00 O ATOM 276 CB ILE A 19 34.525 -3.969 9.180 1.00 0.00 C ATOM 277 CG1 ILE A 19 33.302 -4.888 9.074 1.00 0.00 C ATOM 278 CG2 ILE A 19 35.624 -4.694 9.956 1.00 0.00 C ATOM 279 CD1 ILE A 19 32.757 -4.858 7.648 1.00 0.00 C ATOM 0 H ILE A 19 32.351 -2.822 8.786 1.00 0.00 H new ATOM 0 HA ILE A 19 34.186 -2.860 10.990 1.00 0.00 H new ATOM 0 HB ILE A 19 34.881 -3.716 8.181 1.00 0.00 H new ATOM 0 HG12 ILE A 19 33.576 -5.907 9.347 1.00 0.00 H new ATOM 0 HG13 ILE A 19 32.532 -4.566 9.775 1.00 0.00 H new ATOM 0 HG21 ILE A 19 35.895 -5.611 9.432 1.00 0.00 H new ATOM 0 HG22 ILE A 19 36.499 -4.049 10.035 1.00 0.00 H new ATOM 0 HG23 ILE A 19 35.263 -4.940 10.955 1.00 0.00 H new ATOM 0 HD11 ILE A 19 31.888 -5.512 7.577 1.00 0.00 H new ATOM 0 HD12 ILE A 19 32.466 -3.839 7.391 1.00 0.00 H new ATOM 0 HD13 ILE A 19 33.527 -5.201 6.957 1.00 0.00 H new ATOM 291 N ILE A 20 35.298 -1.274 8.291 1.00 0.00 N ATOM 292 CA ILE A 20 36.263 -0.199 7.901 1.00 0.00 C ATOM 293 C ILE A 20 35.714 0.605 6.715 1.00 0.00 C ATOM 294 O ILE A 20 35.790 1.817 6.695 1.00 0.00 O ATOM 295 CB ILE A 20 37.621 -0.809 7.501 1.00 0.00 C ATOM 296 CG1 ILE A 20 37.824 -2.176 8.170 1.00 0.00 C ATOM 297 CG2 ILE A 20 38.752 0.124 7.940 1.00 0.00 C ATOM 298 CD1 ILE A 20 37.286 -3.279 7.260 1.00 0.00 C ATOM 0 H ILE A 20 34.820 -1.734 7.517 1.00 0.00 H new ATOM 0 HA ILE A 20 36.399 0.458 8.760 1.00 0.00 H new ATOM 0 HB ILE A 20 37.632 -0.936 6.418 1.00 0.00 H new ATOM 0 HG12 ILE A 20 38.883 -2.340 8.370 1.00 0.00 H new ATOM 0 HG13 ILE A 20 37.310 -2.201 9.131 1.00 0.00 H new ATOM 0 HG21 ILE A 20 39.711 -0.309 7.656 1.00 0.00 H new ATOM 0 HG22 ILE A 20 38.633 1.093 7.455 1.00 0.00 H new ATOM 0 HG23 ILE A 20 38.718 0.253 9.022 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.432 -4.248 7.738 1.00 0.00 H new ATOM 0 HD12 ILE A 20 36.223 -3.118 7.083 1.00 0.00 H new ATOM 0 HD13 ILE A 20 37.819 -3.259 6.310 1.00 0.00 H new ATOM 310 N TYR A 21 35.295 -0.059 5.668 1.00 0.00 N ATOM 311 CA TYR A 21 34.902 0.682 4.426 1.00 0.00 C ATOM 312 C TYR A 21 33.674 1.561 4.695 1.00 0.00 C ATOM 313 O TYR A 21 33.408 2.479 3.952 1.00 0.00 O ATOM 314 CB TYR A 21 34.625 -0.298 3.270 1.00 0.00 C ATOM 315 CG TYR A 21 35.069 -1.690 3.658 1.00 0.00 C ATOM 316 CD1 TYR A 21 36.437 -1.983 3.749 1.00 0.00 C ATOM 317 CD2 TYR A 21 34.121 -2.686 3.932 1.00 0.00 C ATOM 318 CE1 TYR A 21 36.855 -3.267 4.109 1.00 0.00 C ATOM 319 CE2 TYR A 21 34.544 -3.970 4.294 1.00 0.00 C ATOM 320 CZ TYR A 21 35.911 -4.259 4.381 1.00 0.00 C ATOM 321 OH TYR A 21 36.331 -5.524 4.722 1.00 0.00 O ATOM 0 H TYR A 21 35.208 -1.074 5.617 1.00 0.00 H new ATOM 0 HA TYR A 21 35.731 1.326 4.133 1.00 0.00 H new ATOM 0 HB2 TYR A 21 33.562 -0.300 3.030 1.00 0.00 H new ATOM 0 HB3 TYR A 21 35.154 0.025 2.373 1.00 0.00 H new ATOM 0 HD1 TYR A 21 37.168 -1.216 3.541 1.00 0.00 H new ATOM 0 HD2 TYR A 21 33.067 -2.463 3.864 1.00 0.00 H new ATOM 0 HE1 TYR A 21 37.909 -3.492 4.177 1.00 0.00 H new ATOM 0 HE2 TYR A 21 33.815 -4.738 4.506 1.00 0.00 H new ATOM 0 HH TYR A 21 35.551 -6.096 4.881 1.00 0.00 H new ATOM 331 N ALA A 22 32.971 1.325 5.785 1.00 0.00 N ATOM 332 CA ALA A 22 31.798 2.185 6.165 1.00 0.00 C ATOM 333 C ALA A 22 30.818 2.295 4.995 1.00 0.00 C ATOM 334 O ALA A 22 29.750 1.723 5.007 1.00 0.00 O ATOM 335 CB ALA A 22 32.289 3.585 6.548 1.00 0.00 C ATOM 0 H ALA A 22 33.164 0.563 6.435 1.00 0.00 H new ATOM 0 HA ALA A 22 31.289 1.728 7.014 1.00 0.00 H new ATOM 0 HB1 ALA A 22 31.437 4.207 6.823 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.973 3.512 7.394 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.807 4.034 5.700 1.00 0.00 H new ATOM 341 N LEU A 23 31.215 2.987 3.974 1.00 0.00 N ATOM 342 CA LEU A 23 30.392 3.132 2.745 1.00 0.00 C ATOM 343 C LEU A 23 31.029 4.243 1.928 1.00 0.00 C ATOM 344 O LEU A 23 31.486 4.038 0.821 1.00 0.00 O ATOM 345 CB LEU A 23 28.946 3.510 3.090 1.00 0.00 C ATOM 346 CG LEU A 23 28.007 2.391 2.628 1.00 0.00 C ATOM 347 CD1 LEU A 23 26.615 2.625 3.204 1.00 0.00 C ATOM 348 CD2 LEU A 23 27.923 2.391 1.099 1.00 0.00 C ATOM 0 H LEU A 23 32.109 3.477 3.937 1.00 0.00 H new ATOM 0 HA LEU A 23 30.360 2.191 2.196 1.00 0.00 H new ATOM 0 HB2 LEU A 23 28.845 3.665 4.164 1.00 0.00 H new ATOM 0 HB3 LEU A 23 28.678 4.449 2.606 1.00 0.00 H new ATOM 0 HG LEU A 23 28.392 1.432 2.974 1.00 0.00 H new ATOM 0 HD11 LEU A 23 25.947 1.829 2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 23 26.668 2.628 4.293 1.00 0.00 H new ATOM 0 HD13 LEU A 23 26.234 3.585 2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 23 27.255 1.595 0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 23 27.539 3.351 0.756 1.00 0.00 H new ATOM 0 HD23 LEU A 23 28.916 2.227 0.680 1.00 0.00 H new ATOM 360 N ARG A 24 31.197 5.378 2.540 1.00 0.00 N ATOM 361 CA ARG A 24 31.957 6.478 1.884 1.00 0.00 C ATOM 362 C ARG A 24 33.305 5.933 1.424 1.00 0.00 C ATOM 363 O ARG A 24 33.832 6.328 0.400 1.00 0.00 O ATOM 364 CB ARG A 24 32.190 7.622 2.881 1.00 0.00 C ATOM 365 CG ARG A 24 32.578 7.056 4.257 1.00 0.00 C ATOM 366 CD ARG A 24 34.052 7.359 4.554 1.00 0.00 C ATOM 367 NE ARG A 24 34.457 6.642 5.799 1.00 0.00 N ATOM 368 CZ ARG A 24 34.020 7.047 6.964 1.00 0.00 C ATOM 369 NH1 ARG A 24 33.272 8.114 7.042 1.00 0.00 N ATOM 370 NH2 ARG A 24 34.341 6.393 8.047 1.00 0.00 N ATOM 0 H ARG A 24 30.840 5.594 3.471 1.00 0.00 H new ATOM 0 HA ARG A 24 31.390 6.857 1.033 1.00 0.00 H new ATOM 0 HB2 ARG A 24 32.979 8.279 2.514 1.00 0.00 H new ATOM 0 HB3 ARG A 24 31.287 8.226 2.970 1.00 0.00 H new ATOM 0 HG2 ARG A 24 31.946 7.493 5.030 1.00 0.00 H new ATOM 0 HG3 ARG A 24 32.409 5.979 4.277 1.00 0.00 H new ATOM 0 HD2 ARG A 24 34.677 7.043 3.718 1.00 0.00 H new ATOM 0 HD3 ARG A 24 34.198 8.432 4.674 1.00 0.00 H new ATOM 0 HE ARG A 24 35.076 5.834 5.741 1.00 0.00 H new ATOM 0 HH11 ARG A 24 33.030 8.630 6.196 1.00 0.00 H new ATOM 0 HH12 ARG A 24 32.930 8.432 7.949 1.00 0.00 H new ATOM 0 HH21 ARG A 24 34.933 5.565 7.986 1.00 0.00 H new ATOM 0 HH22 ARG A 24 34.000 6.710 8.954 1.00 0.00 H new ATOM 384 N SER A 25 33.888 5.066 2.202 1.00 0.00 N ATOM 385 CA SER A 25 35.228 4.533 1.853 1.00 0.00 C ATOM 386 C SER A 25 35.087 3.192 1.131 1.00 0.00 C ATOM 387 O SER A 25 36.069 2.549 0.820 1.00 0.00 O ATOM 388 CB SER A 25 36.049 4.348 3.131 1.00 0.00 C ATOM 389 OG SER A 25 35.198 4.492 4.269 1.00 0.00 O ATOM 0 H SER A 25 33.490 4.703 3.068 1.00 0.00 H new ATOM 0 HA SER A 25 35.734 5.237 1.193 1.00 0.00 H new ATOM 0 HB2 SER A 25 36.517 3.364 3.136 1.00 0.00 H new ATOM 0 HB3 SER A 25 36.853 5.083 3.169 1.00 0.00 H new ATOM 0 HG SER A 25 34.543 3.763 4.282 1.00 0.00 H new ATOM 395 N LYS A 26 33.892 2.799 0.769 1.00 0.00 N ATOM 396 CA LYS A 26 33.758 1.549 -0.034 1.00 0.00 C ATOM 397 C LYS A 26 34.505 1.763 -1.336 1.00 0.00 C ATOM 398 O LYS A 26 35.238 0.911 -1.792 1.00 0.00 O ATOM 399 CB LYS A 26 32.287 1.247 -0.329 1.00 0.00 C ATOM 400 CG LYS A 26 31.760 0.280 0.729 1.00 0.00 C ATOM 401 CD LYS A 26 31.820 -1.156 0.211 1.00 0.00 C ATOM 402 CE LYS A 26 31.798 -2.111 1.406 1.00 0.00 C ATOM 403 NZ LYS A 26 30.398 -2.538 1.680 1.00 0.00 N ATOM 0 H LYS A 26 33.020 3.279 0.990 1.00 0.00 H new ATOM 0 HA LYS A 26 34.167 0.704 0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 26 31.704 2.168 -0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 26 32.183 0.812 -1.323 1.00 0.00 H new ATOM 0 HG2 LYS A 26 32.351 0.370 1.640 1.00 0.00 H new ATOM 0 HG3 LYS A 26 30.733 0.538 0.988 1.00 0.00 H new ATOM 0 HD2 LYS A 26 30.975 -1.356 -0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 26 32.725 -1.308 -0.377 1.00 0.00 H new ATOM 0 HE2 LYS A 26 32.420 -2.982 1.200 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.217 -1.620 2.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 30.391 -3.226 2.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 29.828 -1.709 1.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 29.996 -2.977 0.827 1.00 0.00 H new ATOM 417 N ASP A 27 34.408 2.951 -1.860 1.00 0.00 N ATOM 418 CA ASP A 27 35.203 3.319 -3.059 1.00 0.00 C ATOM 419 C ASP A 27 36.625 2.797 -2.885 1.00 0.00 C ATOM 420 O ASP A 27 37.202 2.229 -3.789 1.00 0.00 O ATOM 421 CB ASP A 27 35.230 4.838 -3.176 1.00 0.00 C ATOM 422 CG ASP A 27 35.361 5.253 -4.638 1.00 0.00 C ATOM 423 OD1 ASP A 27 34.718 4.640 -5.469 1.00 0.00 O ATOM 424 OD2 ASP A 27 36.081 6.195 -4.903 1.00 0.00 O ATOM 0 H ASP A 27 33.804 3.691 -1.503 1.00 0.00 H new ATOM 0 HA ASP A 27 34.762 2.887 -3.957 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.318 5.259 -2.752 1.00 0.00 H new ATOM 0 HB3 ASP A 27 36.064 5.239 -2.601 1.00 0.00 H new ATOM 429 N LEU A 28 37.142 2.876 -1.687 1.00 0.00 N ATOM 430 CA LEU A 28 38.465 2.263 -1.411 1.00 0.00 C ATOM 431 C LEU A 28 38.276 0.752 -1.338 1.00 0.00 C ATOM 432 O LEU A 28 38.489 0.072 -2.307 1.00 0.00 O ATOM 433 CB LEU A 28 39.029 2.789 -0.086 1.00 0.00 C ATOM 434 CG LEU A 28 39.740 4.127 -0.329 1.00 0.00 C ATOM 435 CD1 LEU A 28 38.711 5.209 -0.673 1.00 0.00 C ATOM 436 CD2 LEU A 28 40.505 4.535 0.932 1.00 0.00 C ATOM 0 H LEU A 28 36.702 3.339 -0.892 1.00 0.00 H new ATOM 0 HA LEU A 28 39.170 2.519 -2.202 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.225 2.918 0.638 1.00 0.00 H new ATOM 0 HB3 LEU A 28 39.726 2.066 0.338 1.00 0.00 H new ATOM 0 HG LEU A 28 40.436 4.016 -1.160 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.222 6.156 -0.844 1.00 0.00 H new ATOM 0 HD12 LEU A 28 38.168 4.922 -1.573 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.009 5.320 0.154 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.010 5.485 0.760 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.807 4.640 1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.243 3.770 1.173 1.00 0.00 H new ATOM 448 N ARG A 29 37.827 0.246 -0.210 1.00 0.00 N ATOM 449 CA ARG A 29 37.550 -1.230 -0.046 1.00 0.00 C ATOM 450 C ARG A 29 38.042 -2.022 -1.263 1.00 0.00 C ATOM 451 O ARG A 29 39.063 -2.681 -1.214 1.00 0.00 O ATOM 452 CB ARG A 29 36.034 -1.437 0.142 1.00 0.00 C ATOM 453 CG ARG A 29 35.615 -2.882 -0.178 1.00 0.00 C ATOM 454 CD ARG A 29 36.099 -3.828 0.925 1.00 0.00 C ATOM 455 NE ARG A 29 36.212 -5.207 0.365 1.00 0.00 N ATOM 456 CZ ARG A 29 36.739 -6.174 1.075 1.00 0.00 C ATOM 457 NH1 ARG A 29 37.179 -5.944 2.284 1.00 0.00 N ATOM 458 NH2 ARG A 29 36.814 -7.373 0.571 1.00 0.00 N ATOM 0 H ARG A 29 37.636 0.802 0.623 1.00 0.00 H new ATOM 0 HA ARG A 29 38.087 -1.596 0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 29 35.758 -1.197 1.169 1.00 0.00 H new ATOM 0 HB3 ARG A 29 35.489 -0.748 -0.504 1.00 0.00 H new ATOM 0 HG2 ARG A 29 34.531 -2.942 -0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 29 36.033 -3.186 -1.138 1.00 0.00 H new ATOM 0 HD2 ARG A 29 37.064 -3.497 1.309 1.00 0.00 H new ATOM 0 HD3 ARG A 29 35.402 -3.818 1.763 1.00 0.00 H new ATOM 0 HE ARG A 29 35.876 -5.398 -0.579 1.00 0.00 H new ATOM 0 HH11 ARG A 29 37.113 -5.007 2.681 1.00 0.00 H new ATOM 0 HH12 ARG A 29 37.588 -6.702 2.831 1.00 0.00 H new ATOM 0 HH21 ARG A 29 36.464 -7.554 -0.370 1.00 0.00 H new ATOM 0 HH22 ARG A 29 37.223 -8.131 1.117 1.00 0.00 H new ATOM 472 N HIS A 30 37.325 -1.967 -2.352 1.00 0.00 N ATOM 473 CA HIS A 30 37.757 -2.723 -3.563 1.00 0.00 C ATOM 474 C HIS A 30 38.916 -1.993 -4.243 1.00 0.00 C ATOM 475 O HIS A 30 40.005 -2.518 -4.343 1.00 0.00 O ATOM 476 CB HIS A 30 36.594 -2.864 -4.544 1.00 0.00 C ATOM 477 CG HIS A 30 35.983 -1.511 -4.827 1.00 0.00 C ATOM 478 ND1 HIS A 30 35.248 -0.633 -4.051 1.00 0.00 N flip ATOM 479 CD2 HIS A 30 36.099 -0.904 -6.070 1.00 0.00 C flip ATOM 480 CE1 HIS A 30 34.922 0.485 -4.807 1.00 0.00 C flip ATOM 481 NE2 HIS A 30 35.456 0.276 -6.011 1.00 0.00 N flip ATOM 0 H HIS A 30 36.462 -1.434 -2.456 1.00 0.00 H new ATOM 0 HA HIS A 30 38.083 -3.717 -3.257 1.00 0.00 H new ATOM 0 HB2 HIS A 30 36.945 -3.314 -5.473 1.00 0.00 H new ATOM 0 HB3 HIS A 30 35.839 -3.533 -4.131 1.00 0.00 H new ATOM 0 HD1 HIS A 30 34.987 -0.783 -3.077 1.00 0.00 H new ATOM 0 HD2 HIS A 30 36.613 -1.307 -6.930 1.00 0.00 H new ATOM 0 HE1 HIS A 30 34.354 1.346 -4.486 1.00 0.00 H new ATOM 490 N ALA A 31 38.718 -0.764 -4.651 1.00 0.00 N ATOM 491 CA ALA A 31 39.844 0.014 -5.252 1.00 0.00 C ATOM 492 C ALA A 31 41.055 -0.106 -4.329 1.00 0.00 C ATOM 493 O ALA A 31 42.190 -0.061 -4.741 1.00 0.00 O ATOM 494 CB ALA A 31 39.447 1.489 -5.389 1.00 0.00 C ATOM 0 H ALA A 31 37.829 -0.268 -4.594 1.00 0.00 H new ATOM 0 HA ALA A 31 40.081 -0.377 -6.241 1.00 0.00 H new ATOM 0 HB1 ALA A 31 40.273 2.049 -5.828 1.00 0.00 H new ATOM 0 HB2 ALA A 31 38.571 1.572 -6.032 1.00 0.00 H new ATOM 0 HB3 ALA A 31 39.215 1.896 -4.405 1.00 0.00 H new ATOM 500 N PHE A 32 40.824 -0.377 -3.098 1.00 0.00 N ATOM 501 CA PHE A 32 41.947 -0.629 -2.181 1.00 0.00 C ATOM 502 C PHE A 32 42.457 -2.047 -2.441 1.00 0.00 C ATOM 503 O PHE A 32 43.617 -2.265 -2.726 1.00 0.00 O ATOM 504 CB PHE A 32 41.427 -0.498 -0.757 1.00 0.00 C ATOM 505 CG PHE A 32 42.436 -1.029 0.232 1.00 0.00 C ATOM 506 CD1 PHE A 32 43.760 -0.584 0.185 1.00 0.00 C ATOM 507 CD2 PHE A 32 42.045 -1.954 1.203 1.00 0.00 C ATOM 508 CE1 PHE A 32 44.695 -1.063 1.108 1.00 0.00 C ATOM 509 CE2 PHE A 32 42.980 -2.436 2.127 1.00 0.00 C ATOM 510 CZ PHE A 32 44.306 -1.990 2.080 1.00 0.00 C ATOM 0 H PHE A 32 39.897 -0.437 -2.678 1.00 0.00 H new ATOM 0 HA PHE A 32 42.762 0.079 -2.332 1.00 0.00 H new ATOM 0 HB2 PHE A 32 41.212 0.548 -0.538 1.00 0.00 H new ATOM 0 HB3 PHE A 32 40.489 -1.044 -0.656 1.00 0.00 H new ATOM 0 HD1 PHE A 32 44.062 0.131 -0.566 1.00 0.00 H new ATOM 0 HD2 PHE A 32 41.022 -2.297 1.241 1.00 0.00 H new ATOM 0 HE1 PHE A 32 45.717 -0.717 1.070 1.00 0.00 H new ATOM 0 HE2 PHE A 32 42.678 -3.152 2.877 1.00 0.00 H new ATOM 0 HZ PHE A 32 45.027 -2.361 2.793 1.00 0.00 H new ATOM 520 N ARG A 33 41.573 -2.999 -2.409 1.00 0.00 N ATOM 521 CA ARG A 33 41.951 -4.407 -2.715 1.00 0.00 C ATOM 522 C ARG A 33 41.948 -4.628 -4.222 1.00 0.00 C ATOM 523 O ARG A 33 41.522 -5.666 -4.702 1.00 0.00 O ATOM 524 CB ARG A 33 40.921 -5.334 -2.072 1.00 0.00 C ATOM 525 CG ARG A 33 40.988 -5.177 -0.556 1.00 0.00 C ATOM 526 CD ARG A 33 42.006 -6.172 0.018 1.00 0.00 C ATOM 527 NE ARG A 33 41.887 -6.218 1.505 1.00 0.00 N ATOM 528 CZ ARG A 33 41.147 -7.131 2.088 1.00 0.00 C ATOM 529 NH1 ARG A 33 40.475 -7.991 1.370 1.00 0.00 N ATOM 530 NH2 ARG A 33 41.071 -7.174 3.389 1.00 0.00 N ATOM 0 H ARG A 33 40.588 -2.862 -2.180 1.00 0.00 H new ATOM 0 HA ARG A 33 42.948 -4.614 -2.326 1.00 0.00 H new ATOM 0 HB2 ARG A 33 39.921 -5.092 -2.432 1.00 0.00 H new ATOM 0 HB3 ARG A 33 41.119 -6.369 -2.352 1.00 0.00 H new ATOM 0 HG2 ARG A 33 41.275 -4.158 -0.298 1.00 0.00 H new ATOM 0 HG3 ARG A 33 40.005 -5.352 -0.118 1.00 0.00 H new ATOM 0 HD2 ARG A 33 41.834 -7.164 -0.400 1.00 0.00 H new ATOM 0 HD3 ARG A 33 43.016 -5.877 -0.266 1.00 0.00 H new ATOM 0 HE ARG A 33 42.386 -5.533 2.073 1.00 0.00 H new ATOM 0 HH11 ARG A 33 40.524 -7.954 0.352 1.00 0.00 H new ATOM 0 HH12 ARG A 33 39.901 -8.699 1.828 1.00 0.00 H new ATOM 0 HH21 ARG A 33 41.587 -6.498 3.953 1.00 0.00 H new ATOM 0 HH22 ARG A 33 40.496 -7.884 3.843 1.00 0.00 H new ATOM 544 N SER A 34 42.371 -3.658 -4.980 1.00 0.00 N ATOM 545 CA SER A 34 42.330 -3.811 -6.456 1.00 0.00 C ATOM 546 C SER A 34 43.040 -2.627 -7.131 1.00 0.00 C ATOM 547 O SER A 34 43.728 -2.788 -8.120 1.00 0.00 O ATOM 548 CB SER A 34 40.870 -3.858 -6.896 1.00 0.00 C ATOM 549 OG SER A 34 40.360 -5.171 -6.689 1.00 0.00 O ATOM 0 H SER A 34 42.742 -2.770 -4.642 1.00 0.00 H new ATOM 0 HA SER A 34 42.840 -4.730 -6.747 1.00 0.00 H new ATOM 0 HB2 SER A 34 40.284 -3.134 -6.330 1.00 0.00 H new ATOM 0 HB3 SER A 34 40.786 -3.584 -7.948 1.00 0.00 H new ATOM 0 HG SER A 34 40.983 -5.679 -6.129 1.00 0.00 H new ATOM 555 N MET A 35 42.839 -1.438 -6.633 1.00 0.00 N ATOM 556 CA MET A 35 43.453 -0.233 -7.271 1.00 0.00 C ATOM 557 C MET A 35 44.649 0.239 -6.449 1.00 0.00 C ATOM 558 O MET A 35 45.551 0.866 -6.967 1.00 0.00 O ATOM 559 CB MET A 35 42.421 0.902 -7.335 1.00 0.00 C ATOM 560 CG MET A 35 41.293 0.517 -8.295 1.00 0.00 C ATOM 561 SD MET A 35 41.849 0.764 -10.002 1.00 0.00 S ATOM 562 CE MET A 35 42.049 -0.979 -10.449 1.00 0.00 C ATOM 0 H MET A 35 42.273 -1.246 -5.807 1.00 0.00 H new ATOM 0 HA MET A 35 43.779 -0.497 -8.277 1.00 0.00 H new ATOM 0 HB2 MET A 35 42.016 1.096 -6.342 1.00 0.00 H new ATOM 0 HB3 MET A 35 42.899 1.823 -7.670 1.00 0.00 H new ATOM 0 HG2 MET A 35 41.008 -0.524 -8.140 1.00 0.00 H new ATOM 0 HG3 MET A 35 40.409 1.123 -8.097 1.00 0.00 H new ATOM 0 HE1 MET A 35 41.727 -1.130 -11.479 1.00 0.00 H new ATOM 0 HE2 MET A 35 43.097 -1.262 -10.351 1.00 0.00 H new ATOM 0 HE3 MET A 35 41.443 -1.597 -9.786 1.00 0.00 H new ATOM 572 N PHE A 36 44.617 0.040 -5.163 1.00 0.00 N ATOM 573 CA PHE A 36 45.706 0.582 -4.306 1.00 0.00 C ATOM 574 C PHE A 36 47.047 0.000 -4.744 1.00 0.00 C ATOM 575 O PHE A 36 47.306 -1.174 -4.572 1.00 0.00 O ATOM 576 CB PHE A 36 45.460 0.219 -2.838 1.00 0.00 C ATOM 577 CG PHE A 36 45.506 1.477 -1.999 1.00 0.00 C ATOM 578 CD1 PHE A 36 44.640 2.541 -2.284 1.00 0.00 C ATOM 579 CD2 PHE A 36 46.416 1.582 -0.939 1.00 0.00 C ATOM 580 CE1 PHE A 36 44.686 3.707 -1.512 1.00 0.00 C ATOM 581 CE2 PHE A 36 46.459 2.748 -0.168 1.00 0.00 C ATOM 582 CZ PHE A 36 45.595 3.810 -0.455 1.00 0.00 C ATOM 0 H PHE A 36 43.887 -0.473 -4.669 1.00 0.00 H new ATOM 0 HA PHE A 36 45.721 1.667 -4.411 1.00 0.00 H new ATOM 0 HB2 PHE A 36 44.492 -0.269 -2.729 1.00 0.00 H new ATOM 0 HB3 PHE A 36 46.214 -0.489 -2.495 1.00 0.00 H new ATOM 0 HD1 PHE A 36 43.937 2.461 -3.100 1.00 0.00 H new ATOM 0 HD2 PHE A 36 47.084 0.763 -0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 36 44.019 4.527 -1.733 1.00 0.00 H new ATOM 0 HE2 PHE A 36 47.160 2.829 0.650 1.00 0.00 H new ATOM 0 HZ PHE A 36 45.630 4.710 0.141 1.00 0.00 H new ATOM 592 N PRO A 37 47.939 0.839 -5.193 1.00 0.00 N ATOM 593 CA PRO A 37 49.328 0.437 -5.521 1.00 0.00 C ATOM 594 C PRO A 37 50.180 0.471 -4.269 1.00 0.00 C ATOM 595 O PRO A 37 51.281 -0.044 -4.231 1.00 0.00 O ATOM 596 CB PRO A 37 49.779 1.530 -6.473 1.00 0.00 C ATOM 597 CG PRO A 37 49.107 2.743 -5.936 1.00 0.00 C ATOM 598 CD PRO A 37 47.736 2.276 -5.440 1.00 0.00 C ATOM 0 HA PRO A 37 49.405 -0.567 -5.938 1.00 0.00 H new ATOM 0 HB2 PRO A 37 50.864 1.639 -6.477 1.00 0.00 H new ATOM 0 HB3 PRO A 37 49.475 1.322 -7.499 1.00 0.00 H new ATOM 0 HG2 PRO A 37 49.687 3.184 -5.125 1.00 0.00 H new ATOM 0 HG3 PRO A 37 49.004 3.507 -6.707 1.00 0.00 H new ATOM 0 HD2 PRO A 37 47.435 2.802 -4.534 1.00 0.00 H new ATOM 0 HD3 PRO A 37 46.958 2.451 -6.183 1.00 0.00 H new ATOM 606 N SER A 38 49.682 1.136 -3.254 1.00 0.00 N ATOM 607 CA SER A 38 50.456 1.277 -1.995 1.00 0.00 C ATOM 608 C SER A 38 51.555 2.322 -2.199 1.00 0.00 C ATOM 609 O SER A 38 52.208 2.740 -1.263 1.00 0.00 O ATOM 610 CB SER A 38 51.046 -0.082 -1.657 1.00 0.00 C ATOM 611 OG SER A 38 50.776 -0.404 -0.294 1.00 0.00 O ATOM 0 H SER A 38 48.767 1.587 -3.250 1.00 0.00 H new ATOM 0 HA SER A 38 49.822 1.609 -1.173 1.00 0.00 H new ATOM 0 HB2 SER A 38 50.622 -0.845 -2.311 1.00 0.00 H new ATOM 0 HB3 SER A 38 52.122 -0.074 -1.832 1.00 0.00 H new ATOM 0 HG SER A 38 51.158 -1.282 -0.083 1.00 0.00 H new ATOM 617 N ALA A 39 51.657 2.842 -3.392 1.00 0.00 N ATOM 618 CA ALA A 39 52.586 3.977 -3.646 1.00 0.00 C ATOM 619 C ALA A 39 51.762 5.261 -3.632 1.00 0.00 C ATOM 620 O ALA A 39 50.545 5.214 -3.653 1.00 0.00 O ATOM 621 CB ALA A 39 53.249 3.809 -5.017 1.00 0.00 C ATOM 0 H ALA A 39 51.132 2.526 -4.207 1.00 0.00 H new ATOM 0 HA ALA A 39 53.365 4.010 -2.884 1.00 0.00 H new ATOM 0 HB1 ALA A 39 53.928 4.643 -5.197 1.00 0.00 H new ATOM 0 HB2 ALA A 39 53.809 2.874 -5.038 1.00 0.00 H new ATOM 0 HB3 ALA A 39 52.483 3.791 -5.792 1.00 0.00 H new ATOM 627 N GLU A 40 52.394 6.397 -3.580 1.00 0.00 N ATOM 628 CA GLU A 40 51.626 7.672 -3.541 1.00 0.00 C ATOM 629 C GLU A 40 52.078 8.569 -4.691 1.00 0.00 C ATOM 630 O GLU A 40 51.379 8.619 -5.685 1.00 0.00 O ATOM 631 CB GLU A 40 51.872 8.373 -2.203 1.00 0.00 C ATOM 632 CG GLU A 40 51.292 7.523 -1.068 1.00 0.00 C ATOM 633 CD GLU A 40 52.150 7.683 0.182 1.00 0.00 C ATOM 634 OE1 GLU A 40 52.254 8.793 0.667 1.00 0.00 O ATOM 635 OE2 GLU A 40 52.693 6.695 0.636 1.00 0.00 O ATOM 636 OXT GLU A 40 53.116 9.186 -4.565 1.00 0.00 O ATOM 0 H GLU A 40 53.409 6.499 -3.563 1.00 0.00 H new ATOM 0 HA GLU A 40 50.561 7.465 -3.645 1.00 0.00 H new ATOM 0 HB2 GLU A 40 52.941 8.523 -2.050 1.00 0.00 H new ATOM 0 HB3 GLU A 40 51.409 9.360 -2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 40 50.267 7.829 -0.859 1.00 0.00 H new ATOM 0 HG3 GLU A 40 51.258 6.475 -1.366 1.00 0.00 H new TER 643 GLU A 40