USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 357 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 33 ASN : amide:sc= -3.27 K(o=-5.7,f=-18!) USER MOD Set 1.2: A 36 ASN : amide:sc= -2.42! C(o=-5.7!,f=-9.7!) USER MOD Set 2.1: A 11 TYR OH : rot 15:sc= -0.711 USER MOD Set 2.2: A 13 LYS NZ :NH3+ -162:sc= -0.0133 (180deg=-0.251) USER MOD Single : A 9 SER OG : rot -45:sc= 0.00414 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0191 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.472 K(o=-0.47,f=-2.8!) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0312) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00772 USER MOD Single : A 31 TYR OH : rot 100:sc= -6.15! USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN :FLIP amide:sc= -1.23 F(o=-2.4!,f=-1.2) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.168 K(o=-0.17,f=-2.5!) USER MOD Single : A 47 THR OG1 : rot 180:sc= -1.67! USER MOD Single : A 49 THR OG1 : rot 180:sc= -3.74! USER MOD Single : A 51 SER OG : rot 180:sc= -1.18 USER MOD Single : A 52 HIS : no HD1:sc= -10.2! C(o=-10!,f=-18!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 40 N VAL A 6 4.668 5.887 -4.154 1.00 0.00 N ATOM 41 CA VAL A 6 5.465 5.230 -3.078 1.00 0.00 C ATOM 42 C VAL A 6 6.510 4.299 -3.694 1.00 0.00 C ATOM 43 O VAL A 6 6.381 3.854 -4.817 1.00 0.00 O ATOM 44 CB VAL A 6 4.534 4.412 -2.181 1.00 0.00 C ATOM 45 CG1 VAL A 6 4.069 3.161 -2.930 1.00 0.00 C ATOM 46 CG2 VAL A 6 5.284 3.998 -0.913 1.00 0.00 C ATOM 0 HA VAL A 6 5.967 5.998 -2.490 1.00 0.00 H new ATOM 0 HB VAL A 6 3.667 5.015 -1.911 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.406 2.579 -2.290 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.535 3.455 -3.834 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.935 2.556 -3.201 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.622 3.415 -0.273 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.151 3.395 -1.183 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.614 4.889 -0.378 1.00 0.00 H new ATOM 56 N ASP A 7 7.542 3.992 -2.956 1.00 0.00 N ATOM 57 CA ASP A 7 8.592 3.079 -3.482 1.00 0.00 C ATOM 58 C ASP A 7 8.580 1.787 -2.663 1.00 0.00 C ATOM 59 O ASP A 7 9.334 1.629 -1.724 1.00 0.00 O ATOM 60 CB ASP A 7 9.961 3.750 -3.362 1.00 0.00 C ATOM 61 CG ASP A 7 10.835 3.342 -4.551 1.00 0.00 C ATOM 62 OD1 ASP A 7 10.700 2.215 -5.000 1.00 0.00 O ATOM 63 OD2 ASP A 7 11.625 4.162 -4.991 1.00 0.00 O ATOM 0 H ASP A 7 7.702 4.336 -2.009 1.00 0.00 H new ATOM 0 HA ASP A 7 8.395 2.854 -4.530 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.846 4.834 -3.336 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.440 3.458 -2.428 1.00 0.00 H new ATOM 68 N CYS A 8 7.713 0.869 -3.004 1.00 0.00 N ATOM 69 CA CYS A 8 7.632 -0.413 -2.242 1.00 0.00 C ATOM 70 C CYS A 8 8.712 -1.387 -2.725 1.00 0.00 C ATOM 71 O CYS A 8 8.452 -2.556 -2.935 1.00 0.00 O ATOM 72 CB CYS A 8 6.256 -1.045 -2.466 1.00 0.00 C ATOM 73 SG CYS A 8 4.973 0.049 -1.806 1.00 0.00 S ATOM 0 H CYS A 8 7.056 0.952 -3.780 1.00 0.00 H new ATOM 0 HA CYS A 8 7.785 -0.206 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.091 -1.215 -3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.207 -2.017 -1.976 1.00 0.00 H new ATOM 78 N SER A 9 9.920 -0.928 -2.898 1.00 0.00 N ATOM 79 CA SER A 9 11.003 -1.841 -3.360 1.00 0.00 C ATOM 80 C SER A 9 11.680 -2.487 -2.150 1.00 0.00 C ATOM 81 O SER A 9 12.594 -3.276 -2.288 1.00 0.00 O ATOM 82 CB SER A 9 12.034 -1.044 -4.158 1.00 0.00 C ATOM 83 OG SER A 9 12.727 -1.918 -5.038 1.00 0.00 O ATOM 0 H SER A 9 10.204 0.039 -2.740 1.00 0.00 H new ATOM 0 HA SER A 9 10.576 -2.619 -3.993 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.540 -0.255 -4.725 1.00 0.00 H new ATOM 0 HB3 SER A 9 12.737 -0.558 -3.482 1.00 0.00 H new ATOM 0 HG SER A 9 12.976 -2.736 -4.558 1.00 0.00 H new ATOM 89 N GLU A 10 11.242 -2.165 -0.962 1.00 0.00 N ATOM 90 CA GLU A 10 11.866 -2.768 0.249 1.00 0.00 C ATOM 91 C GLU A 10 10.851 -3.688 0.929 1.00 0.00 C ATOM 92 O GLU A 10 10.772 -3.756 2.138 1.00 0.00 O ATOM 93 CB GLU A 10 12.278 -1.657 1.219 1.00 0.00 C ATOM 94 CG GLU A 10 11.026 -0.964 1.764 1.00 0.00 C ATOM 95 CD GLU A 10 11.434 0.295 2.531 1.00 0.00 C ATOM 96 OE1 GLU A 10 12.617 0.588 2.562 1.00 0.00 O ATOM 97 OE2 GLU A 10 10.554 0.945 3.073 1.00 0.00 O ATOM 0 H GLU A 10 10.480 -1.512 -0.779 1.00 0.00 H new ATOM 0 HA GLU A 10 12.748 -3.341 -0.038 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.862 -2.074 2.039 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.915 -0.933 0.710 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.356 -0.703 0.945 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.479 -1.641 2.420 1.00 0.00 H new ATOM 104 N TYR A 11 10.068 -4.391 0.156 1.00 0.00 N ATOM 105 CA TYR A 11 9.047 -5.299 0.750 1.00 0.00 C ATOM 106 C TYR A 11 9.268 -6.724 0.237 1.00 0.00 C ATOM 107 O TYR A 11 10.022 -6.933 -0.694 1.00 0.00 O ATOM 108 CB TYR A 11 7.658 -4.802 0.344 1.00 0.00 C ATOM 109 CG TYR A 11 7.181 -3.803 1.368 1.00 0.00 C ATOM 110 CD1 TYR A 11 7.713 -2.510 1.374 1.00 0.00 C ATOM 111 CD2 TYR A 11 6.220 -4.171 2.318 1.00 0.00 C ATOM 112 CE1 TYR A 11 7.283 -1.580 2.326 1.00 0.00 C ATOM 113 CE2 TYR A 11 5.790 -3.241 3.274 1.00 0.00 C ATOM 114 CZ TYR A 11 6.322 -1.944 3.277 1.00 0.00 C ATOM 115 OH TYR A 11 5.901 -1.027 4.218 1.00 0.00 O ATOM 0 H TYR A 11 10.092 -4.375 -0.864 1.00 0.00 H new ATOM 0 HA TYR A 11 9.132 -5.303 1.837 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.696 -4.342 -0.643 1.00 0.00 H new ATOM 0 HB3 TYR A 11 6.962 -5.638 0.280 1.00 0.00 H new ATOM 0 HD1 TYR A 11 8.457 -2.229 0.643 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.811 -5.170 2.314 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.692 -0.581 2.328 1.00 0.00 H new ATOM 0 HE2 TYR A 11 5.049 -3.523 4.008 1.00 0.00 H new ATOM 0 HH TYR A 11 6.178 -0.128 3.945 1.00 0.00 H new ATOM 125 N PRO A 12 8.611 -7.669 0.864 1.00 0.00 N ATOM 126 CA PRO A 12 7.694 -7.414 1.995 1.00 0.00 C ATOM 127 C PRO A 12 8.471 -7.174 3.292 1.00 0.00 C ATOM 128 O PRO A 12 9.679 -7.293 3.339 1.00 0.00 O ATOM 129 CB PRO A 12 6.876 -8.706 2.086 1.00 0.00 C ATOM 130 CG PRO A 12 7.726 -9.811 1.411 1.00 0.00 C ATOM 131 CD PRO A 12 8.727 -9.091 0.490 1.00 0.00 C ATOM 0 HA PRO A 12 7.080 -6.526 1.849 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.664 -8.959 3.125 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.915 -8.594 1.583 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.247 -10.410 2.158 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.095 -10.492 0.840 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.742 -9.460 0.640 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.483 -9.247 -0.561 1.00 0.00 H new ATOM 139 N LYS A 13 7.779 -6.837 4.347 1.00 0.00 N ATOM 140 CA LYS A 13 8.464 -6.589 5.647 1.00 0.00 C ATOM 141 C LYS A 13 7.934 -7.583 6.684 1.00 0.00 C ATOM 142 O LYS A 13 6.832 -8.082 6.554 1.00 0.00 O ATOM 143 CB LYS A 13 8.176 -5.162 6.130 1.00 0.00 C ATOM 144 CG LYS A 13 8.116 -4.197 4.940 1.00 0.00 C ATOM 145 CD LYS A 13 9.524 -3.688 4.621 1.00 0.00 C ATOM 146 CE LYS A 13 9.985 -2.734 5.725 1.00 0.00 C ATOM 147 NZ LYS A 13 9.261 -1.437 5.597 1.00 0.00 N ATOM 0 H LYS A 13 6.766 -6.723 4.364 1.00 0.00 H new ATOM 0 HA LYS A 13 9.539 -6.713 5.517 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.231 -5.139 6.673 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.952 -4.843 6.826 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.695 -4.702 4.070 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.459 -3.359 5.171 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.215 -4.527 4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.528 -3.176 3.659 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.794 -3.174 6.704 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.060 -2.571 5.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.770 -0.701 6.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.208 -1.166 4.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.299 -1.537 5.980 1.00 0.00 H new ATOM 161 N PRO A 14 8.733 -7.837 7.688 1.00 0.00 N ATOM 162 CA PRO A 14 8.371 -8.766 8.773 1.00 0.00 C ATOM 163 C PRO A 14 7.411 -8.089 9.758 1.00 0.00 C ATOM 164 O PRO A 14 6.758 -8.742 10.550 1.00 0.00 O ATOM 165 CB PRO A 14 9.713 -9.077 9.441 1.00 0.00 C ATOM 166 CG PRO A 14 10.661 -7.907 9.082 1.00 0.00 C ATOM 167 CD PRO A 14 10.069 -7.225 7.833 1.00 0.00 C ATOM 0 HA PRO A 14 7.860 -9.662 8.420 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.598 -9.166 10.521 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.114 -10.026 9.084 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.736 -7.201 9.909 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.668 -8.272 8.883 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.001 -6.145 7.963 1.00 0.00 H new ATOM 0 HD3 PRO A 14 10.686 -7.402 6.952 1.00 0.00 H new ATOM 175 N ALA A 15 7.319 -6.788 9.715 1.00 0.00 N ATOM 176 CA ALA A 15 6.400 -6.074 10.648 1.00 0.00 C ATOM 177 C ALA A 15 6.414 -4.577 10.340 1.00 0.00 C ATOM 178 O ALA A 15 7.432 -4.014 9.987 1.00 0.00 O ATOM 179 CB ALA A 15 6.859 -6.299 12.090 1.00 0.00 C ATOM 0 H ALA A 15 7.840 -6.188 9.075 1.00 0.00 H new ATOM 0 HA ALA A 15 5.389 -6.461 10.522 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.187 -5.777 12.771 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.846 -7.366 12.314 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.872 -5.915 12.214 1.00 0.00 H new ATOM 185 N CYS A 16 5.290 -3.926 10.472 1.00 0.00 N ATOM 186 CA CYS A 16 5.236 -2.462 10.193 1.00 0.00 C ATOM 187 C CYS A 16 4.643 -1.741 11.406 1.00 0.00 C ATOM 188 O CYS A 16 4.531 -2.301 12.479 1.00 0.00 O ATOM 189 CB CYS A 16 4.368 -2.187 8.953 1.00 0.00 C ATOM 190 SG CYS A 16 3.172 -3.526 8.704 1.00 0.00 S ATOM 0 H CYS A 16 4.406 -4.345 10.761 1.00 0.00 H new ATOM 0 HA CYS A 16 6.245 -2.096 10.002 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.842 -1.240 9.073 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.003 -2.090 8.072 1.00 0.00 H new ATOM 195 N THR A 17 4.270 -0.500 11.250 1.00 0.00 N ATOM 196 CA THR A 17 3.694 0.253 12.397 1.00 0.00 C ATOM 197 C THR A 17 2.179 0.371 12.232 1.00 0.00 C ATOM 198 O THR A 17 1.621 -0.020 11.225 1.00 0.00 O ATOM 199 CB THR A 17 4.306 1.654 12.441 1.00 0.00 C ATOM 200 OG1 THR A 17 5.216 1.802 11.360 1.00 0.00 O ATOM 201 CG2 THR A 17 5.044 1.850 13.766 1.00 0.00 C ATOM 0 H THR A 17 4.340 0.024 10.378 1.00 0.00 H new ATOM 0 HA THR A 17 3.916 -0.278 13.323 1.00 0.00 H new ATOM 0 HB THR A 17 3.516 2.401 12.357 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.609 2.699 11.384 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.479 2.849 13.796 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.344 1.735 14.593 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.836 1.106 13.855 1.00 0.00 H new ATOM 209 N MET A 18 1.512 0.916 13.212 1.00 0.00 N ATOM 210 CA MET A 18 0.034 1.071 13.113 1.00 0.00 C ATOM 211 C MET A 18 -0.281 2.427 12.486 1.00 0.00 C ATOM 212 O MET A 18 -1.370 2.948 12.618 1.00 0.00 O ATOM 213 CB MET A 18 -0.581 1.004 14.511 1.00 0.00 C ATOM 214 CG MET A 18 -0.767 -0.457 14.920 1.00 0.00 C ATOM 215 SD MET A 18 -2.014 -0.561 16.229 1.00 0.00 S ATOM 216 CE MET A 18 -0.940 -1.241 17.515 1.00 0.00 C ATOM 0 H MET A 18 1.927 1.261 14.077 1.00 0.00 H new ATOM 0 HA MET A 18 -0.380 0.272 12.498 1.00 0.00 H new ATOM 0 HB2 MET A 18 0.063 1.514 15.227 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.541 1.520 14.522 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.077 -1.050 14.060 1.00 0.00 H new ATOM 0 HG3 MET A 18 0.179 -0.872 15.270 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.515 -1.388 18.429 1.00 0.00 H new ATOM 0 HE2 MET A 18 -0.535 -2.197 17.183 1.00 0.00 H new ATOM 0 HE3 MET A 18 -0.121 -0.548 17.709 1.00 0.00 H new ATOM 226 N GLU A 19 0.671 3.005 11.805 1.00 0.00 N ATOM 227 CA GLU A 19 0.435 4.331 11.171 1.00 0.00 C ATOM 228 C GLU A 19 -0.876 4.293 10.388 1.00 0.00 C ATOM 229 O GLU A 19 -1.059 3.473 9.510 1.00 0.00 O ATOM 230 CB GLU A 19 1.588 4.646 10.215 1.00 0.00 C ATOM 231 CG GLU A 19 1.367 6.022 9.580 1.00 0.00 C ATOM 232 CD GLU A 19 1.435 7.101 10.661 1.00 0.00 C ATOM 233 OE1 GLU A 19 2.505 7.292 11.212 1.00 0.00 O ATOM 234 OE2 GLU A 19 0.414 7.716 10.921 1.00 0.00 O ATOM 0 H GLU A 19 1.602 2.615 11.661 1.00 0.00 H new ATOM 0 HA GLU A 19 0.377 5.100 11.941 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.535 4.631 10.754 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.650 3.882 9.440 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.124 6.208 8.818 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.398 6.053 9.081 1.00 0.00 H new ATOM 241 N TYR A 20 -1.790 5.172 10.692 1.00 0.00 N ATOM 242 CA TYR A 20 -3.081 5.173 9.954 1.00 0.00 C ATOM 243 C TYR A 20 -2.914 5.945 8.650 1.00 0.00 C ATOM 244 O TYR A 20 -2.888 7.160 8.625 1.00 0.00 O ATOM 245 CB TYR A 20 -4.165 5.833 10.796 1.00 0.00 C ATOM 246 CG TYR A 20 -5.411 4.982 10.772 1.00 0.00 C ATOM 247 CD1 TYR A 20 -5.886 4.469 9.560 1.00 0.00 C ATOM 248 CD2 TYR A 20 -6.093 4.709 11.963 1.00 0.00 C ATOM 249 CE1 TYR A 20 -7.043 3.682 9.537 1.00 0.00 C ATOM 250 CE2 TYR A 20 -7.251 3.923 11.942 1.00 0.00 C ATOM 251 CZ TYR A 20 -7.726 3.410 10.729 1.00 0.00 C ATOM 252 OH TYR A 20 -8.869 2.635 10.709 1.00 0.00 O ATOM 0 H TYR A 20 -1.699 5.885 11.415 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.372 4.144 9.742 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.818 5.958 11.821 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.384 6.828 10.410 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.359 4.681 8.641 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.726 5.105 12.898 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.409 3.285 8.601 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.778 3.712 12.861 1.00 0.00 H new ATOM 0 HH TYR A 20 -9.218 2.543 11.620 1.00 0.00 H new ATOM 262 N ARG A 21 -2.802 5.240 7.570 1.00 0.00 N ATOM 263 CA ARG A 21 -2.637 5.902 6.248 1.00 0.00 C ATOM 264 C ARG A 21 -3.498 5.165 5.215 1.00 0.00 C ATOM 265 O ARG A 21 -3.166 4.069 4.810 1.00 0.00 O ATOM 266 CB ARG A 21 -1.168 5.838 5.825 1.00 0.00 C ATOM 267 CG ARG A 21 -0.976 6.615 4.522 1.00 0.00 C ATOM 268 CD ARG A 21 -0.718 8.091 4.837 1.00 0.00 C ATOM 269 NE ARG A 21 -0.672 8.870 3.565 1.00 0.00 N ATOM 270 CZ ARG A 21 -1.078 10.110 3.545 1.00 0.00 C ATOM 271 NH1 ARG A 21 -2.243 10.426 4.043 1.00 0.00 N ATOM 272 NH2 ARG A 21 -0.319 11.036 3.025 1.00 0.00 N ATOM 0 H ARG A 21 -2.817 4.221 7.541 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.947 6.945 6.314 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.535 6.257 6.607 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.863 4.800 5.690 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.139 6.201 3.960 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.861 6.516 3.894 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.504 8.478 5.485 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.223 8.200 5.377 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.323 8.433 2.712 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.837 9.703 4.449 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.559 11.396 4.026 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.591 10.790 2.635 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.636 12.005 3.009 1.00 0.00 H new ATOM 286 N PRO A 22 -4.585 5.783 4.825 1.00 0.00 N ATOM 287 CA PRO A 22 -5.518 5.196 3.847 1.00 0.00 C ATOM 288 C PRO A 22 -4.956 5.308 2.429 1.00 0.00 C ATOM 289 O PRO A 22 -4.840 6.385 1.879 1.00 0.00 O ATOM 290 CB PRO A 22 -6.785 6.041 4.007 1.00 0.00 C ATOM 291 CG PRO A 22 -6.338 7.382 4.634 1.00 0.00 C ATOM 292 CD PRO A 22 -4.983 7.119 5.313 1.00 0.00 C ATOM 0 HA PRO A 22 -5.698 4.134 4.012 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.267 6.204 3.043 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.511 5.536 4.645 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.246 8.155 3.871 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.072 7.735 5.358 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.248 7.877 5.042 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.072 7.136 6.399 1.00 0.00 H new ATOM 300 N LEU A 23 -4.608 4.201 1.832 1.00 0.00 N ATOM 301 CA LEU A 23 -4.056 4.237 0.448 1.00 0.00 C ATOM 302 C LEU A 23 -4.972 3.451 -0.486 1.00 0.00 C ATOM 303 O LEU A 23 -5.194 2.272 -0.298 1.00 0.00 O ATOM 304 CB LEU A 23 -2.667 3.597 0.432 1.00 0.00 C ATOM 305 CG LEU A 23 -1.631 4.610 0.917 1.00 0.00 C ATOM 306 CD1 LEU A 23 -0.248 3.955 0.946 1.00 0.00 C ATOM 307 CD2 LEU A 23 -1.609 5.806 -0.037 1.00 0.00 C ATOM 0 H LEU A 23 -4.682 3.271 2.244 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.989 5.273 0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.655 2.714 1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.421 3.264 -0.576 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.892 4.947 1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.490 4.679 1.292 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.264 3.101 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.016 3.618 -0.056 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.871 6.531 0.306 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.347 5.467 -1.039 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.594 6.273 -0.058 1.00 0.00 H new ATOM 319 N CYS A 24 -5.497 4.079 -1.503 1.00 0.00 N ATOM 320 CA CYS A 24 -6.377 3.329 -2.437 1.00 0.00 C ATOM 321 C CYS A 24 -5.518 2.736 -3.548 1.00 0.00 C ATOM 322 O CYS A 24 -4.991 3.447 -4.374 1.00 0.00 O ATOM 323 CB CYS A 24 -7.425 4.265 -3.035 1.00 0.00 C ATOM 324 SG CYS A 24 -8.911 4.158 -2.036 1.00 0.00 S ATOM 0 H CYS A 24 -5.356 5.065 -1.724 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.890 2.532 -1.899 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -7.053 5.289 -3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -7.640 3.985 -4.066 1.00 0.00 H new ATOM 329 N GLY A 25 -5.356 1.442 -3.565 1.00 0.00 N ATOM 330 CA GLY A 25 -4.516 0.809 -4.620 1.00 0.00 C ATOM 331 C GLY A 25 -5.259 0.830 -5.956 1.00 0.00 C ATOM 332 O GLY A 25 -6.475 0.857 -5.996 1.00 0.00 O ATOM 0 H GLY A 25 -5.769 0.795 -2.893 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.569 1.341 -4.712 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.279 -0.218 -4.341 1.00 0.00 H new ATOM 336 N SER A 26 -4.530 0.807 -7.046 1.00 0.00 N ATOM 337 CA SER A 26 -5.171 0.821 -8.396 1.00 0.00 C ATOM 338 C SER A 26 -6.284 -0.231 -8.470 1.00 0.00 C ATOM 339 O SER A 26 -7.138 -0.179 -9.332 1.00 0.00 O ATOM 340 CB SER A 26 -4.105 0.517 -9.453 1.00 0.00 C ATOM 341 OG SER A 26 -4.595 -0.467 -10.356 1.00 0.00 O ATOM 0 H SER A 26 -3.510 0.779 -7.057 1.00 0.00 H new ATOM 0 HA SER A 26 -5.609 1.803 -8.577 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.847 1.426 -9.996 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.193 0.162 -8.973 1.00 0.00 H new ATOM 0 HG SER A 26 -3.912 -0.659 -11.033 1.00 0.00 H new ATOM 347 N ASP A 27 -6.284 -1.185 -7.578 1.00 0.00 N ATOM 348 CA ASP A 27 -7.344 -2.235 -7.606 1.00 0.00 C ATOM 349 C ASP A 27 -8.617 -1.716 -6.925 1.00 0.00 C ATOM 350 O ASP A 27 -9.466 -2.482 -6.515 1.00 0.00 O ATOM 351 CB ASP A 27 -6.843 -3.473 -6.862 1.00 0.00 C ATOM 352 CG ASP A 27 -6.655 -3.136 -5.383 1.00 0.00 C ATOM 353 OD1 ASP A 27 -6.691 -1.961 -5.054 1.00 0.00 O ATOM 354 OD2 ASP A 27 -6.481 -4.057 -4.602 1.00 0.00 O ATOM 0 H ASP A 27 -5.596 -1.283 -6.831 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.571 -2.488 -8.642 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.556 -4.290 -6.972 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.900 -3.812 -7.292 1.00 0.00 H new ATOM 359 N ASN A 28 -8.756 -0.423 -6.803 1.00 0.00 N ATOM 360 CA ASN A 28 -9.970 0.139 -6.151 1.00 0.00 C ATOM 361 C ASN A 28 -10.115 -0.451 -4.752 1.00 0.00 C ATOM 362 O ASN A 28 -11.201 -0.783 -4.318 1.00 0.00 O ATOM 363 CB ASN A 28 -11.205 -0.211 -6.985 1.00 0.00 C ATOM 364 CG ASN A 28 -11.949 1.072 -7.359 1.00 0.00 C ATOM 365 OD1 ASN A 28 -11.377 2.144 -7.352 1.00 0.00 O ATOM 366 ND2 ASN A 28 -13.210 1.009 -7.689 1.00 0.00 N ATOM 0 H ASN A 28 -8.079 0.268 -7.128 1.00 0.00 H new ATOM 0 HA ASN A 28 -9.876 1.223 -6.079 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.908 -0.748 -7.886 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.862 -0.874 -6.421 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.714 1.859 -7.941 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.691 0.110 -7.695 1.00 0.00 H new ATOM 373 N LYS A 29 -9.033 -0.591 -4.038 1.00 0.00 N ATOM 374 CA LYS A 29 -9.132 -1.168 -2.666 1.00 0.00 C ATOM 375 C LYS A 29 -8.524 -0.203 -1.647 1.00 0.00 C ATOM 376 O LYS A 29 -7.627 0.554 -1.950 1.00 0.00 O ATOM 377 CB LYS A 29 -8.381 -2.499 -2.616 1.00 0.00 C ATOM 378 CG LYS A 29 -9.262 -3.554 -1.947 1.00 0.00 C ATOM 379 CD LYS A 29 -8.392 -4.487 -1.103 1.00 0.00 C ATOM 380 CE LYS A 29 -8.837 -5.933 -1.324 1.00 0.00 C ATOM 381 NZ LYS A 29 -10.192 -6.129 -0.735 1.00 0.00 N ATOM 0 H LYS A 29 -8.093 -0.334 -4.340 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.182 -1.330 -2.423 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.115 -2.817 -3.624 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.449 -2.383 -2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.011 -3.072 -1.319 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.800 -4.126 -2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.343 -4.372 -1.377 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.476 -4.226 -0.048 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.855 -6.161 -2.390 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.126 -6.619 -0.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.440 -7.139 -0.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.193 -5.799 0.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.890 -5.586 -1.282 1.00 0.00 H new ATOM 395 N THR A 30 -9.009 -0.232 -0.435 1.00 0.00 N ATOM 396 CA THR A 30 -8.462 0.676 0.611 1.00 0.00 C ATOM 397 C THR A 30 -7.338 -0.041 1.363 1.00 0.00 C ATOM 398 O THR A 30 -7.411 -1.225 1.623 1.00 0.00 O ATOM 399 CB THR A 30 -9.576 1.056 1.590 1.00 0.00 C ATOM 400 OG1 THR A 30 -10.699 1.533 0.863 1.00 0.00 O ATOM 401 CG2 THR A 30 -9.074 2.146 2.534 1.00 0.00 C ATOM 0 H THR A 30 -9.762 -0.847 -0.125 1.00 0.00 H new ATOM 0 HA THR A 30 -8.069 1.580 0.145 1.00 0.00 H new ATOM 0 HB THR A 30 -9.866 0.181 2.172 1.00 0.00 H new ATOM 0 HG1 THR A 30 -11.414 1.775 1.488 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.867 2.417 3.231 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.212 1.777 3.090 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.784 3.023 1.956 1.00 0.00 H new ATOM 409 N TYR A 31 -6.294 0.664 1.707 1.00 0.00 N ATOM 410 CA TYR A 31 -5.165 0.019 2.430 1.00 0.00 C ATOM 411 C TYR A 31 -5.015 0.634 3.821 1.00 0.00 C ATOM 412 O TYR A 31 -5.445 1.743 4.072 1.00 0.00 O ATOM 413 CB TYR A 31 -3.885 0.230 1.628 1.00 0.00 C ATOM 414 CG TYR A 31 -3.780 -0.855 0.586 1.00 0.00 C ATOM 415 CD1 TYR A 31 -3.433 -2.158 0.965 1.00 0.00 C ATOM 416 CD2 TYR A 31 -4.047 -0.565 -0.757 1.00 0.00 C ATOM 417 CE1 TYR A 31 -3.350 -3.168 0.001 1.00 0.00 C ATOM 418 CE2 TYR A 31 -3.969 -1.576 -1.720 1.00 0.00 C ATOM 419 CZ TYR A 31 -3.620 -2.878 -1.341 1.00 0.00 C ATOM 420 OH TYR A 31 -3.548 -3.877 -2.290 1.00 0.00 O ATOM 0 H TYR A 31 -6.176 1.659 1.518 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.360 -1.048 2.541 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.895 1.211 1.152 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.018 0.205 2.288 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.230 -2.383 2.002 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.313 0.440 -1.050 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.078 -4.172 0.292 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.178 -1.353 -2.756 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.450 -4.201 -2.493 1.00 0.00 H new ATOM 430 N GLY A 32 -4.408 -0.081 4.729 1.00 0.00 N ATOM 431 CA GLY A 32 -4.228 0.456 6.105 1.00 0.00 C ATOM 432 C GLY A 32 -3.028 1.400 6.124 1.00 0.00 C ATOM 433 O GLY A 32 -2.935 2.284 6.950 1.00 0.00 O ATOM 0 H GLY A 32 -4.029 -1.015 4.575 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.127 0.985 6.422 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.074 -0.361 6.810 1.00 0.00 H new ATOM 437 N ASN A 33 -2.111 1.221 5.215 1.00 0.00 N ATOM 438 CA ASN A 33 -0.922 2.112 5.173 1.00 0.00 C ATOM 439 C ASN A 33 0.048 1.615 4.101 1.00 0.00 C ATOM 440 O ASN A 33 -0.254 0.718 3.339 1.00 0.00 O ATOM 441 CB ASN A 33 -0.224 2.112 6.538 1.00 0.00 C ATOM 442 CG ASN A 33 0.105 0.677 6.948 1.00 0.00 C ATOM 443 OD1 ASN A 33 -0.310 -0.264 6.303 1.00 0.00 O ATOM 444 ND2 ASN A 33 0.842 0.470 8.006 1.00 0.00 N ATOM 0 H ASN A 33 -2.135 0.495 4.499 1.00 0.00 H new ATOM 0 HA ASN A 33 -1.240 3.127 4.934 1.00 0.00 H new ATOM 0 HB2 ASN A 33 0.689 2.705 6.490 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -0.867 2.576 7.286 1.00 0.00 H new ATOM 0 HD21 ASN A 33 1.069 -0.483 8.291 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.190 1.261 8.548 1.00 0.00 H new ATOM 451 N LYS A 34 1.211 2.196 4.037 1.00 0.00 N ATOM 452 CA LYS A 34 2.210 1.769 3.017 1.00 0.00 C ATOM 453 C LYS A 34 2.673 0.342 3.315 1.00 0.00 C ATOM 454 O LYS A 34 3.358 -0.278 2.523 1.00 0.00 O ATOM 455 CB LYS A 34 3.412 2.715 3.055 1.00 0.00 C ATOM 456 CG LYS A 34 4.199 2.491 4.346 1.00 0.00 C ATOM 457 CD LYS A 34 5.259 3.584 4.493 1.00 0.00 C ATOM 458 CE LYS A 34 6.280 3.463 3.360 1.00 0.00 C ATOM 459 NZ LYS A 34 7.303 4.539 3.494 1.00 0.00 N ATOM 0 H LYS A 34 1.516 2.952 4.650 1.00 0.00 H new ATOM 0 HA LYS A 34 1.753 1.800 2.028 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.053 2.540 2.191 1.00 0.00 H new ATOM 0 HB3 LYS A 34 3.075 3.750 2.997 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.525 2.506 5.203 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.673 1.510 4.330 1.00 0.00 H new ATOM 0 HD2 LYS A 34 4.788 4.567 4.469 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.758 3.493 5.458 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.760 2.485 3.392 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.779 3.541 2.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.997 4.456 2.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.838 5.468 3.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.789 4.444 4.409 1.00 0.00 H new ATOM 473 N CYS A 35 2.303 -0.189 4.450 1.00 0.00 N ATOM 474 CA CYS A 35 2.718 -1.577 4.792 1.00 0.00 C ATOM 475 C CYS A 35 1.791 -2.557 4.080 1.00 0.00 C ATOM 476 O CYS A 35 2.223 -3.432 3.356 1.00 0.00 O ATOM 477 CB CYS A 35 2.611 -1.776 6.305 1.00 0.00 C ATOM 478 SG CYS A 35 2.847 -3.525 6.710 1.00 0.00 S ATOM 0 H CYS A 35 1.732 0.279 5.153 1.00 0.00 H new ATOM 0 HA CYS A 35 3.747 -1.749 4.477 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.360 -1.171 6.815 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.636 -1.440 6.657 1.00 0.00 H new ATOM 483 N ASN A 36 0.511 -2.406 4.272 1.00 0.00 N ATOM 484 CA ASN A 36 -0.460 -3.293 3.618 1.00 0.00 C ATOM 485 C ASN A 36 -0.524 -2.952 2.126 1.00 0.00 C ATOM 486 O ASN A 36 -1.123 -3.658 1.339 1.00 0.00 O ATOM 487 CB ASN A 36 -1.817 -3.047 4.265 1.00 0.00 C ATOM 488 CG ASN A 36 -1.642 -2.760 5.761 1.00 0.00 C ATOM 489 OD1 ASN A 36 -2.360 -1.958 6.325 1.00 0.00 O ATOM 490 ND2 ASN A 36 -0.711 -3.383 6.429 1.00 0.00 N ATOM 0 H ASN A 36 0.100 -1.688 4.868 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.173 -4.339 3.728 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -2.313 -2.206 3.781 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.458 -3.917 4.126 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -0.586 -3.197 7.424 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.108 -4.056 5.956 1.00 0.00 H new ATOM 497 N PHE A 37 0.092 -1.869 1.737 1.00 0.00 N ATOM 498 CA PHE A 37 0.080 -1.459 0.307 1.00 0.00 C ATOM 499 C PHE A 37 1.281 -2.078 -0.410 1.00 0.00 C ATOM 500 O PHE A 37 1.170 -2.579 -1.510 1.00 0.00 O ATOM 501 CB PHE A 37 0.160 0.067 0.232 1.00 0.00 C ATOM 502 CG PHE A 37 -0.068 0.527 -1.185 1.00 0.00 C ATOM 503 CD1 PHE A 37 -1.133 0.005 -1.930 1.00 0.00 C ATOM 504 CD2 PHE A 37 0.783 1.480 -1.753 1.00 0.00 C ATOM 505 CE1 PHE A 37 -1.345 0.439 -3.245 1.00 0.00 C ATOM 506 CE2 PHE A 37 0.572 1.914 -3.065 1.00 0.00 C ATOM 507 CZ PHE A 37 -0.490 1.393 -3.810 1.00 0.00 C ATOM 0 H PHE A 37 0.608 -1.245 2.357 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.836 -1.803 -0.173 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.586 0.511 0.891 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.136 0.406 0.580 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -1.790 -0.731 -1.491 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.604 1.881 -1.178 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.166 0.039 -3.821 1.00 0.00 H new ATOM 0 HE2 PHE A 37 1.229 2.651 -3.503 1.00 0.00 H new ATOM 0 HZ PHE A 37 -0.651 1.727 -4.824 1.00 0.00 H new ATOM 517 N CYS A 38 2.429 -2.045 0.207 1.00 0.00 N ATOM 518 CA CYS A 38 3.637 -2.631 -0.434 1.00 0.00 C ATOM 519 C CYS A 38 3.570 -4.155 -0.345 1.00 0.00 C ATOM 520 O CYS A 38 4.065 -4.860 -1.202 1.00 0.00 O ATOM 521 CB CYS A 38 4.889 -2.131 0.289 1.00 0.00 C ATOM 522 SG CYS A 38 4.974 -0.326 0.177 1.00 0.00 S ATOM 0 H CYS A 38 2.582 -1.637 1.129 1.00 0.00 H new ATOM 0 HA CYS A 38 3.678 -2.330 -1.481 1.00 0.00 H new ATOM 0 HB2 CYS A 38 4.866 -2.440 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.780 -2.575 -0.155 1.00 0.00 H new ATOM 527 N ASN A 39 2.959 -4.673 0.686 1.00 0.00 N ATOM 528 CA ASN A 39 2.858 -6.152 0.824 1.00 0.00 C ATOM 529 C ASN A 39 1.785 -6.668 -0.126 1.00 0.00 C ATOM 530 O ASN A 39 1.976 -7.640 -0.825 1.00 0.00 O ATOM 531 CB ASN A 39 2.486 -6.516 2.262 1.00 0.00 C ATOM 532 CG ASN A 39 3.639 -7.281 2.910 1.00 0.00 C ATOM 533 OD1 ASN A 39 3.872 -8.512 2.548 1.00 0.00 O flip ATOM 534 ND2 ASN A 39 4.334 -6.755 3.756 1.00 0.00 N flip ATOM 0 H ASN A 39 2.526 -4.136 1.437 1.00 0.00 H new ATOM 0 HA ASN A 39 3.818 -6.607 0.580 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.269 -5.613 2.832 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.581 -7.124 2.272 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.152 -5.792 4.039 1.00 0.00 H new ATOM 0 HD22 ASN A 39 5.100 -7.276 4.183 1.00 0.00 H new ATOM 541 N ALA A 40 0.663 -6.010 -0.172 1.00 0.00 N ATOM 542 CA ALA A 40 -0.405 -6.456 -1.103 1.00 0.00 C ATOM 543 C ALA A 40 0.179 -6.432 -2.508 1.00 0.00 C ATOM 544 O ALA A 40 -0.231 -7.163 -3.387 1.00 0.00 O ATOM 545 CB ALA A 40 -1.600 -5.503 -1.019 1.00 0.00 C ATOM 0 H ALA A 40 0.441 -5.189 0.390 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.749 -7.458 -0.845 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.380 -5.836 -1.704 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.990 -5.497 -0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.283 -4.497 -1.292 1.00 0.00 H new ATOM 551 N VAL A 41 1.158 -5.593 -2.710 1.00 0.00 N ATOM 552 CA VAL A 41 1.812 -5.502 -4.044 1.00 0.00 C ATOM 553 C VAL A 41 2.790 -6.668 -4.204 1.00 0.00 C ATOM 554 O VAL A 41 3.006 -7.164 -5.293 1.00 0.00 O ATOM 555 CB VAL A 41 2.575 -4.180 -4.143 1.00 0.00 C ATOM 556 CG1 VAL A 41 3.500 -4.211 -5.363 1.00 0.00 C ATOM 557 CG2 VAL A 41 1.581 -3.026 -4.290 1.00 0.00 C ATOM 0 H VAL A 41 1.535 -4.963 -2.002 1.00 0.00 H new ATOM 0 HA VAL A 41 1.057 -5.546 -4.829 1.00 0.00 H new ATOM 0 HB VAL A 41 3.169 -4.038 -3.240 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.043 -3.268 -5.432 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.210 -5.032 -5.261 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.907 -4.355 -6.266 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.125 -2.084 -4.361 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.987 -3.170 -5.192 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.922 -3.000 -3.422 1.00 0.00 H new ATOM 567 N VAL A 42 3.389 -7.105 -3.129 1.00 0.00 N ATOM 568 CA VAL A 42 4.359 -8.236 -3.223 1.00 0.00 C ATOM 569 C VAL A 42 3.606 -9.553 -3.420 1.00 0.00 C ATOM 570 O VAL A 42 4.130 -10.501 -3.971 1.00 0.00 O ATOM 571 CB VAL A 42 5.181 -8.308 -1.936 1.00 0.00 C ATOM 572 CG1 VAL A 42 6.247 -9.396 -2.071 1.00 0.00 C ATOM 573 CG2 VAL A 42 5.858 -6.958 -1.685 1.00 0.00 C ATOM 0 H VAL A 42 3.250 -6.729 -2.191 1.00 0.00 H new ATOM 0 HA VAL A 42 5.021 -8.071 -4.073 1.00 0.00 H new ATOM 0 HB VAL A 42 4.524 -8.545 -1.099 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.833 -9.447 -1.153 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.765 -10.358 -2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.904 -9.160 -2.908 1.00 0.00 H new ATOM 0 HG21 VAL A 42 6.444 -7.010 -0.767 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.514 -6.719 -2.522 1.00 0.00 H new ATOM 0 HG23 VAL A 42 5.098 -6.183 -1.587 1.00 0.00 H new ATOM 583 N GLU A 43 2.383 -9.624 -2.974 1.00 0.00 N ATOM 584 CA GLU A 43 1.603 -10.884 -3.136 1.00 0.00 C ATOM 585 C GLU A 43 0.898 -10.879 -4.494 1.00 0.00 C ATOM 586 O GLU A 43 0.508 -11.910 -5.004 1.00 0.00 O ATOM 587 CB GLU A 43 0.559 -10.980 -2.021 1.00 0.00 C ATOM 588 CG GLU A 43 -0.371 -9.769 -2.087 1.00 0.00 C ATOM 589 CD GLU A 43 -1.451 -9.892 -1.010 1.00 0.00 C ATOM 590 OE1 GLU A 43 -1.092 -10.071 0.141 1.00 0.00 O ATOM 591 OE2 GLU A 43 -2.618 -9.804 -1.355 1.00 0.00 O ATOM 0 H GLU A 43 1.889 -8.865 -2.504 1.00 0.00 H new ATOM 0 HA GLU A 43 2.277 -11.739 -3.081 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.016 -11.900 -2.125 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.052 -11.021 -1.050 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.199 -8.852 -1.941 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.832 -9.705 -3.073 1.00 0.00 H new ATOM 598 N SER A 44 0.733 -9.726 -5.084 1.00 0.00 N ATOM 599 CA SER A 44 0.055 -9.660 -6.409 1.00 0.00 C ATOM 600 C SER A 44 1.094 -9.807 -7.521 1.00 0.00 C ATOM 601 O SER A 44 0.808 -9.593 -8.683 1.00 0.00 O ATOM 602 CB SER A 44 -0.658 -8.315 -6.551 1.00 0.00 C ATOM 603 OG SER A 44 -2.023 -8.464 -6.181 1.00 0.00 O ATOM 0 H SER A 44 1.038 -8.829 -4.706 1.00 0.00 H new ATOM 0 HA SER A 44 -0.674 -10.467 -6.484 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.178 -7.568 -5.919 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.585 -7.959 -7.578 1.00 0.00 H new ATOM 0 HG SER A 44 -2.482 -7.603 -6.270 1.00 0.00 H new ATOM 609 N ASN A 45 2.299 -10.169 -7.174 1.00 0.00 N ATOM 610 CA ASN A 45 3.360 -10.329 -8.210 1.00 0.00 C ATOM 611 C ASN A 45 3.870 -8.951 -8.639 1.00 0.00 C ATOM 612 O ASN A 45 4.751 -8.836 -9.469 1.00 0.00 O ATOM 613 CB ASN A 45 2.789 -11.064 -9.425 1.00 0.00 C ATOM 614 CG ASN A 45 3.935 -11.640 -10.258 1.00 0.00 C ATOM 615 OD1 ASN A 45 5.069 -11.661 -9.821 1.00 0.00 O ATOM 616 ND2 ASN A 45 3.688 -12.110 -11.450 1.00 0.00 N ATOM 0 H ASN A 45 2.595 -10.361 -6.217 1.00 0.00 H new ATOM 0 HA ASN A 45 4.184 -10.908 -7.793 1.00 0.00 H new ATOM 0 HB2 ASN A 45 2.124 -11.864 -9.100 1.00 0.00 H new ATOM 0 HB3 ASN A 45 2.193 -10.380 -10.030 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.446 -12.494 -12.014 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.737 -12.093 -11.818 1.00 0.00 H new ATOM 623 N GLY A 46 3.330 -7.902 -8.079 1.00 0.00 N ATOM 624 CA GLY A 46 3.793 -6.536 -8.455 1.00 0.00 C ATOM 625 C GLY A 46 2.826 -5.920 -9.469 1.00 0.00 C ATOM 626 O GLY A 46 3.085 -4.876 -10.028 1.00 0.00 O ATOM 0 H GLY A 46 2.589 -7.932 -7.378 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.854 -5.906 -7.568 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.796 -6.586 -8.879 1.00 0.00 H new ATOM 630 N THR A 47 1.714 -6.560 -9.714 1.00 0.00 N ATOM 631 CA THR A 47 0.740 -6.003 -10.693 1.00 0.00 C ATOM 632 C THR A 47 -0.208 -5.037 -9.978 1.00 0.00 C ATOM 633 O THR A 47 -1.224 -4.636 -10.513 1.00 0.00 O ATOM 634 CB THR A 47 -0.068 -7.144 -11.318 1.00 0.00 C ATOM 635 OG1 THR A 47 -0.067 -8.260 -10.437 1.00 0.00 O ATOM 636 CG2 THR A 47 0.562 -7.544 -12.654 1.00 0.00 C ATOM 0 H THR A 47 1.440 -7.441 -9.280 1.00 0.00 H new ATOM 0 HA THR A 47 1.279 -5.470 -11.476 1.00 0.00 H new ATOM 0 HB THR A 47 -1.093 -6.815 -11.487 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.584 -8.991 -10.835 1.00 0.00 H new ATOM 0 HG21 THR A 47 -0.013 -8.356 -13.099 1.00 0.00 H new ATOM 0 HG22 THR A 47 0.561 -6.687 -13.328 1.00 0.00 H new ATOM 0 HG23 THR A 47 1.588 -7.874 -12.488 1.00 0.00 H new ATOM 644 N LEU A 48 0.116 -4.658 -8.773 1.00 0.00 N ATOM 645 CA LEU A 48 -0.765 -3.720 -8.021 1.00 0.00 C ATOM 646 C LEU A 48 -0.103 -2.343 -7.951 1.00 0.00 C ATOM 647 O LEU A 48 1.105 -2.230 -7.887 1.00 0.00 O ATOM 648 CB LEU A 48 -0.979 -4.251 -6.605 1.00 0.00 C ATOM 649 CG LEU A 48 -2.284 -3.695 -6.041 1.00 0.00 C ATOM 650 CD1 LEU A 48 -3.470 -4.369 -6.736 1.00 0.00 C ATOM 651 CD2 LEU A 48 -2.343 -3.977 -4.539 1.00 0.00 C ATOM 0 H LEU A 48 0.954 -4.958 -8.275 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.725 -3.637 -8.530 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.011 -5.340 -6.615 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.143 -3.962 -5.967 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.329 -2.620 -6.214 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.402 -3.972 -6.333 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.424 -4.171 -7.807 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.430 -5.445 -6.564 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.273 -3.582 -4.131 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.300 -5.053 -4.369 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.498 -3.498 -4.045 1.00 0.00 H new ATOM 663 N THR A 49 -0.880 -1.295 -7.969 1.00 0.00 N ATOM 664 CA THR A 49 -0.285 0.069 -7.909 1.00 0.00 C ATOM 665 C THR A 49 -1.100 0.955 -6.964 1.00 0.00 C ATOM 666 O THR A 49 -1.741 0.481 -6.047 1.00 0.00 O ATOM 667 CB THR A 49 -0.282 0.686 -9.310 1.00 0.00 C ATOM 668 OG1 THR A 49 -1.549 1.266 -9.578 1.00 0.00 O ATOM 669 CG2 THR A 49 0.017 -0.401 -10.344 1.00 0.00 C ATOM 0 H THR A 49 -1.898 -1.324 -8.023 1.00 0.00 H new ATOM 0 HA THR A 49 0.737 -0.004 -7.538 1.00 0.00 H new ATOM 0 HB THR A 49 0.485 1.459 -9.365 1.00 0.00 H new ATOM 0 HG1 THR A 49 -1.545 1.662 -10.474 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.019 0.037 -11.342 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.993 -0.840 -10.138 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.748 -1.175 -10.289 1.00 0.00 H new ATOM 677 N LEU A 50 -1.064 2.237 -7.191 1.00 0.00 N ATOM 678 CA LEU A 50 -1.817 3.197 -6.331 1.00 0.00 C ATOM 679 C LEU A 50 -2.702 4.075 -7.222 1.00 0.00 C ATOM 680 O LEU A 50 -2.223 4.753 -8.110 1.00 0.00 O ATOM 681 CB LEU A 50 -0.825 4.092 -5.575 1.00 0.00 C ATOM 682 CG LEU A 50 -1.562 5.294 -4.978 1.00 0.00 C ATOM 683 CD1 LEU A 50 -1.416 5.278 -3.455 1.00 0.00 C ATOM 684 CD2 LEU A 50 -0.956 6.587 -5.531 1.00 0.00 C ATOM 0 H LEU A 50 -0.536 2.670 -7.949 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.431 2.647 -5.618 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.338 3.523 -4.783 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.041 4.433 -6.251 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.618 5.241 -5.243 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.941 6.134 -3.030 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.843 4.357 -3.058 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.360 5.332 -3.190 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.479 7.444 -5.107 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.099 6.638 -5.264 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.056 6.601 -6.616 1.00 0.00 H new ATOM 696 N SER A 51 -3.984 4.069 -6.997 1.00 0.00 N ATOM 697 CA SER A 51 -4.891 4.904 -7.833 1.00 0.00 C ATOM 698 C SER A 51 -5.015 6.309 -7.235 1.00 0.00 C ATOM 699 O SER A 51 -5.290 7.263 -7.936 1.00 0.00 O ATOM 700 CB SER A 51 -6.275 4.259 -7.882 1.00 0.00 C ATOM 701 OG SER A 51 -6.379 3.289 -6.849 1.00 0.00 O ATOM 0 H SER A 51 -4.445 3.522 -6.270 1.00 0.00 H new ATOM 0 HA SER A 51 -4.477 4.976 -8.839 1.00 0.00 H new ATOM 0 HB2 SER A 51 -7.047 5.019 -7.762 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.436 3.791 -8.853 1.00 0.00 H new ATOM 0 HG SER A 51 -7.267 2.875 -6.878 1.00 0.00 H new ATOM 707 N HIS A 52 -4.818 6.452 -5.951 1.00 0.00 N ATOM 708 CA HIS A 52 -4.931 7.799 -5.333 1.00 0.00 C ATOM 709 C HIS A 52 -4.705 7.698 -3.824 1.00 0.00 C ATOM 710 O HIS A 52 -5.520 7.175 -3.086 1.00 0.00 O ATOM 711 CB HIS A 52 -6.321 8.382 -5.607 1.00 0.00 C ATOM 712 CG HIS A 52 -7.369 7.546 -4.926 1.00 0.00 C ATOM 713 ND1 HIS A 52 -7.837 7.839 -3.656 1.00 0.00 N ATOM 714 CD2 HIS A 52 -8.057 6.430 -5.331 1.00 0.00 C ATOM 715 CE1 HIS A 52 -8.767 6.920 -3.344 1.00 0.00 C ATOM 716 NE2 HIS A 52 -8.940 6.035 -4.330 1.00 0.00 N ATOM 0 H HIS A 52 -4.585 5.695 -5.308 1.00 0.00 H new ATOM 0 HA HIS A 52 -4.175 8.454 -5.767 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -6.372 9.409 -5.246 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -6.508 8.411 -6.681 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -7.932 5.933 -6.282 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -9.309 6.899 -2.410 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -9.581 5.241 -4.346 1.00 0.00 H new ATOM 724 N PHE A 53 -3.597 8.203 -3.367 1.00 0.00 N ATOM 725 CA PHE A 53 -3.289 8.163 -1.911 1.00 0.00 C ATOM 726 C PHE A 53 -4.534 8.565 -1.114 1.00 0.00 C ATOM 727 O PHE A 53 -4.878 9.729 -1.034 1.00 0.00 O ATOM 728 CB PHE A 53 -2.158 9.151 -1.610 1.00 0.00 C ATOM 729 CG PHE A 53 -0.883 8.398 -1.312 1.00 0.00 C ATOM 730 CD1 PHE A 53 -0.281 7.617 -2.306 1.00 0.00 C ATOM 731 CD2 PHE A 53 -0.300 8.485 -0.042 1.00 0.00 C ATOM 732 CE1 PHE A 53 0.902 6.923 -2.029 1.00 0.00 C ATOM 733 CE2 PHE A 53 0.883 7.790 0.235 1.00 0.00 C ATOM 734 CZ PHE A 53 1.485 7.009 -0.759 1.00 0.00 C ATOM 0 H PHE A 53 -2.883 8.647 -3.945 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.986 7.155 -1.629 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.008 9.815 -2.461 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -2.428 9.778 -0.760 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.730 7.550 -3.286 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -0.763 9.089 0.724 1.00 0.00 H new ATOM 0 HE1 PHE A 53 1.366 6.320 -2.796 1.00 0.00 H new ATOM 0 HE2 PHE A 53 1.331 7.856 1.215 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.398 6.473 -0.546 1.00 0.00 H new ATOM 744 N GLY A 54 -5.211 7.619 -0.527 1.00 0.00 N ATOM 745 CA GLY A 54 -6.430 7.955 0.261 1.00 0.00 C ATOM 746 C GLY A 54 -7.396 6.769 0.241 1.00 0.00 C ATOM 747 O GLY A 54 -7.326 5.914 -0.618 1.00 0.00 O ATOM 0 H GLY A 54 -4.974 6.628 -0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.156 8.197 1.288 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.914 8.838 -0.157 1.00 0.00 H new ATOM 751 N LYS A 55 -8.300 6.711 1.181 1.00 0.00 N ATOM 752 CA LYS A 55 -9.267 5.576 1.212 1.00 0.00 C ATOM 753 C LYS A 55 -10.273 5.743 0.071 1.00 0.00 C ATOM 754 O LYS A 55 -10.433 6.816 -0.476 1.00 0.00 O ATOM 755 CB LYS A 55 -10.004 5.564 2.556 1.00 0.00 C ATOM 756 CG LYS A 55 -11.021 6.707 2.596 1.00 0.00 C ATOM 757 CD LYS A 55 -11.763 6.686 3.936 1.00 0.00 C ATOM 758 CE LYS A 55 -13.178 6.139 3.732 1.00 0.00 C ATOM 759 NZ LYS A 55 -13.866 6.035 5.051 1.00 0.00 N ATOM 0 H LYS A 55 -8.411 7.398 1.927 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.732 4.634 1.091 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -10.510 4.609 2.696 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.291 5.670 3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.514 7.663 2.464 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -11.730 6.606 1.774 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.223 6.067 4.652 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.808 7.692 4.354 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -13.740 6.795 3.067 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -13.136 5.160 3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.827 5.663 4.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.332 5.393 5.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.919 6.976 5.490 1.00 0.00 H new ATOM 773 N CYS A 56 -10.930 4.685 -0.312 1.00 0.00 N ATOM 774 CA CYS A 56 -11.898 4.783 -1.439 1.00 0.00 C ATOM 775 C CYS A 56 -13.308 4.975 -0.883 1.00 0.00 C ATOM 776 O CYS A 56 -14.030 3.995 -0.802 1.00 0.00 O ATOM 777 CB CYS A 56 -11.845 3.500 -2.275 1.00 0.00 C ATOM 778 SG CYS A 56 -10.346 3.498 -3.293 1.00 0.00 S ATOM 779 OXT CYS A 56 -13.645 6.100 -0.548 1.00 0.00 O ATOM 0 H CYS A 56 -10.839 3.759 0.105 1.00 0.00 H new ATOM 0 HA CYS A 56 -11.637 5.634 -2.069 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -11.854 2.628 -1.621 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -12.728 3.431 -2.910 1.00 0.00 H new