USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 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 Single : A 5 SER OG : rot 26:sc= 0.435 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -173:sc= 0.186 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -129:sc= -4.08! (180deg=-5.74!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= -0.232 USER MOD Single : A 33 LYS NZ :NH3+ -120:sc= -1.02 (180deg=-2.61!) USER MOD Single : A 34 SER OG : rot -132:sc= 0.796 USER MOD Single : A 38 GLN : amide:sc= -0.0804 K(o=-0.08,f=-1) USER MOD Single : A 39 ASN : amide:sc= -0.246 X(o=-0.25,f=-0.25) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0077) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.248 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 5 -18.315 -7.336 -3.814 1.00 0.00 N ATOM 2 CA SER A 5 -17.751 -8.498 -4.550 1.00 0.00 C ATOM 3 C SER A 5 -16.423 -8.142 -5.212 1.00 0.00 C ATOM 4 O SER A 5 -16.075 -8.685 -6.260 1.00 0.00 O ATOM 5 CB SER A 5 -18.764 -8.943 -5.607 1.00 0.00 C ATOM 6 OG SER A 5 -20.086 -8.889 -5.101 1.00 0.00 O ATOM 0 HA SER A 5 -17.560 -9.308 -3.846 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.681 -8.304 -6.486 1.00 0.00 H new ATOM 0 HB3 SER A 5 -18.536 -9.959 -5.929 1.00 0.00 H new ATOM 0 HG SER A 5 -20.134 -8.224 -4.382 1.00 0.00 H new ATOM 14 N GLN A 6 -15.686 -7.226 -4.593 1.00 0.00 N ATOM 15 CA GLN A 6 -14.397 -6.797 -5.123 1.00 0.00 C ATOM 16 C GLN A 6 -13.390 -6.582 -3.996 1.00 0.00 C ATOM 17 O GLN A 6 -13.576 -5.716 -3.141 1.00 0.00 O ATOM 18 CB GLN A 6 -14.557 -5.510 -5.933 1.00 0.00 C ATOM 19 CG GLN A 6 -15.395 -5.681 -7.190 1.00 0.00 C ATOM 20 CD GLN A 6 -14.560 -5.673 -8.455 1.00 0.00 C ATOM 21 OE1 GLN A 6 -13.660 -6.496 -8.624 1.00 0.00 O ATOM 22 NE2 GLN A 6 -14.855 -4.739 -9.352 1.00 0.00 N ATOM 0 H GLN A 6 -15.959 -6.767 -3.724 1.00 0.00 H new ATOM 0 HA GLN A 6 -14.021 -7.584 -5.777 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -15.015 -4.748 -5.302 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -13.570 -5.141 -6.212 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -15.946 -6.619 -7.129 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -16.133 -4.880 -7.242 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -15.610 -4.077 -9.170 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -14.327 -4.684 -10.223 1.00 0.00 H new ATOM 31 N GLY A 7 -12.325 -7.376 -4.004 1.00 0.00 N ATOM 32 CA GLY A 7 -11.304 -7.258 -2.980 1.00 0.00 C ATOM 33 C GLY A 7 -9.943 -7.723 -3.461 1.00 0.00 C ATOM 34 O GLY A 7 -9.501 -7.347 -4.547 1.00 0.00 O ATOM 0 H GLY A 7 -12.151 -8.099 -4.702 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.236 -6.219 -2.657 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.598 -7.844 -2.109 1.00 0.00 H new ATOM 38 N GLU A 8 -9.281 -8.548 -2.656 1.00 0.00 N ATOM 39 CA GLU A 8 -7.968 -9.073 -3.004 1.00 0.00 C ATOM 40 C GLU A 8 -7.022 -7.947 -3.411 1.00 0.00 C ATOM 41 O GLU A 8 -6.299 -8.054 -4.402 1.00 0.00 O ATOM 42 CB GLU A 8 -8.109 -10.094 -4.130 1.00 0.00 C ATOM 43 CG GLU A 8 -7.580 -11.471 -3.767 1.00 0.00 C ATOM 44 CD GLU A 8 -7.808 -12.492 -4.864 1.00 0.00 C ATOM 45 OE1 GLU A 8 -8.884 -12.452 -5.499 1.00 0.00 O ATOM 46 OE2 GLU A 8 -6.912 -13.332 -5.089 1.00 0.00 O ATOM 0 H GLU A 8 -9.635 -8.868 -1.755 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.541 -9.564 -2.130 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.161 -10.178 -4.405 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.578 -9.729 -5.009 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.513 -11.402 -3.556 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -8.064 -11.812 -2.852 1.00 0.00 H new ATOM 53 N CYS A 9 -7.038 -6.869 -2.637 1.00 0.00 N ATOM 54 CA CYS A 9 -6.185 -5.717 -2.912 1.00 0.00 C ATOM 55 C CYS A 9 -4.987 -5.679 -1.961 1.00 0.00 C ATOM 56 O CYS A 9 -5.064 -5.100 -0.877 1.00 0.00 O ATOM 57 CB CYS A 9 -6.988 -4.419 -2.794 1.00 0.00 C ATOM 58 SG CYS A 9 -8.378 -4.297 -3.966 1.00 0.00 S ATOM 0 H CYS A 9 -7.632 -6.767 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.810 -5.813 -3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.374 -4.334 -1.778 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.318 -3.574 -2.952 1.00 0.00 H new ATOM 63 N PRO A 10 -3.860 -6.301 -2.357 1.00 0.00 N ATOM 64 CA PRO A 10 -2.643 -6.337 -1.536 1.00 0.00 C ATOM 65 C PRO A 10 -1.950 -4.980 -1.454 1.00 0.00 C ATOM 66 O PRO A 10 -2.527 -3.953 -1.812 1.00 0.00 O ATOM 67 CB PRO A 10 -1.755 -7.347 -2.265 1.00 0.00 C ATOM 68 CG PRO A 10 -2.205 -7.286 -3.683 1.00 0.00 C ATOM 69 CD PRO A 10 -3.684 -7.020 -3.633 1.00 0.00 C ATOM 0 HA PRO A 10 -2.860 -6.604 -0.502 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.700 -7.088 -2.172 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.874 -8.349 -1.854 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.684 -6.497 -4.225 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.993 -8.221 -4.201 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.013 -6.419 -4.481 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -4.260 -7.945 -3.655 1.00 0.00 H new ATOM 77 N GLU A 11 -0.708 -4.985 -0.975 1.00 0.00 N ATOM 78 CA GLU A 11 0.071 -3.762 -0.838 1.00 0.00 C ATOM 79 C GLU A 11 0.355 -3.135 -2.198 1.00 0.00 C ATOM 80 O GLU A 11 -0.083 -3.641 -3.232 1.00 0.00 O ATOM 81 CB GLU A 11 1.387 -4.055 -0.116 1.00 0.00 C ATOM 82 CG GLU A 11 1.250 -4.120 1.396 1.00 0.00 C ATOM 83 CD GLU A 11 2.536 -3.764 2.114 1.00 0.00 C ATOM 84 OE1 GLU A 11 3.609 -3.823 1.476 1.00 0.00 O ATOM 85 OE2 GLU A 11 2.473 -3.426 3.315 1.00 0.00 O ATOM 0 H GLU A 11 -0.220 -5.829 -0.674 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.514 -3.054 -0.251 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.787 -5.002 -0.477 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.113 -3.284 -0.374 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.460 -3.440 1.715 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.942 -5.125 1.686 1.00 0.00 H new ATOM 92 N GLY A 12 1.090 -2.027 -2.186 1.00 0.00 N ATOM 93 CA GLY A 12 1.426 -1.337 -3.421 1.00 0.00 C ATOM 94 C GLY A 12 0.206 -1.057 -4.274 1.00 0.00 C ATOM 95 O GLY A 12 0.262 -1.139 -5.501 1.00 0.00 O ATOM 0 H GLY A 12 1.460 -1.593 -1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.925 -0.397 -3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.134 -1.940 -3.990 1.00 0.00 H new ATOM 99 N ARG A 13 -0.906 -0.748 -3.617 1.00 0.00 N ATOM 100 CA ARG A 13 -2.157 -0.478 -4.307 1.00 0.00 C ATOM 101 C ARG A 13 -3.224 0.004 -3.322 1.00 0.00 C ATOM 102 O ARG A 13 -2.977 0.080 -2.120 1.00 0.00 O ATOM 103 CB ARG A 13 -2.605 -1.762 -4.992 1.00 0.00 C ATOM 104 CG ARG A 13 -3.968 -2.242 -4.551 1.00 0.00 C ATOM 105 CD ARG A 13 -4.158 -3.716 -4.853 1.00 0.00 C ATOM 106 NE ARG A 13 -4.529 -3.945 -6.249 1.00 0.00 N ATOM 107 CZ ARG A 13 -3.954 -4.853 -7.040 1.00 0.00 C ATOM 108 NH1 ARG A 13 -2.975 -5.626 -6.584 1.00 0.00 N ATOM 109 NH2 ARG A 13 -4.362 -4.987 -8.294 1.00 0.00 N ATOM 0 H ARG A 13 -0.964 -0.679 -2.601 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.012 0.311 -5.045 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.617 -1.603 -6.070 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.872 -2.544 -4.793 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.088 -2.069 -3.481 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.741 -1.663 -5.056 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.237 -4.254 -4.630 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.931 -4.123 -4.201 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.276 -3.373 -6.644 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.655 -5.529 -5.620 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.543 -6.317 -7.198 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.113 -4.397 -8.652 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.925 -5.680 -8.901 1.00 0.00 H new ATOM 123 N ALA A 14 -4.422 0.300 -3.832 1.00 0.00 N ATOM 124 CA ALA A 14 -5.509 0.739 -2.975 1.00 0.00 C ATOM 125 C ALA A 14 -6.867 0.620 -3.664 1.00 0.00 C ATOM 126 O ALA A 14 -6.952 0.320 -4.855 1.00 0.00 O ATOM 127 CB ALA A 14 -5.271 2.165 -2.516 1.00 0.00 C ATOM 0 H ALA A 14 -4.656 0.243 -4.823 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.528 0.081 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.093 2.483 -1.874 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.335 2.217 -1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.214 2.822 -3.384 1.00 0.00 H new ATOM 133 N TYR A 15 -7.926 0.871 -2.896 1.00 0.00 N ATOM 134 CA TYR A 15 -9.292 0.812 -3.407 1.00 0.00 C ATOM 135 C TYR A 15 -10.021 2.116 -3.102 1.00 0.00 C ATOM 136 O TYR A 15 -10.055 2.561 -1.955 1.00 0.00 O ATOM 137 CB TYR A 15 -10.044 -0.367 -2.784 1.00 0.00 C ATOM 138 CG TYR A 15 -11.494 -0.455 -3.207 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.864 -1.161 -4.343 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.493 0.168 -2.467 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.186 -1.244 -4.735 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.818 0.090 -2.852 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.160 -0.617 -3.986 1.00 0.00 C ATOM 144 OH TYR A 15 -15.478 -0.696 -4.372 1.00 0.00 O ATOM 0 H TYR A 15 -7.861 1.119 -1.909 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.254 0.670 -4.487 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.538 -1.294 -3.056 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.996 -0.284 -1.698 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.105 -1.655 -4.931 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.229 0.721 -1.578 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.455 -1.797 -5.623 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.582 0.580 -2.268 1.00 0.00 H new ATOM 0 HH TYR A 15 -16.035 -0.201 -3.736 1.00 0.00 H new ATOM 154 N SER A 16 -10.596 2.735 -4.130 1.00 0.00 N ATOM 155 CA SER A 16 -11.308 3.995 -3.949 1.00 0.00 C ATOM 156 C SER A 16 -12.816 3.774 -3.916 1.00 0.00 C ATOM 157 O SER A 16 -13.421 3.393 -4.918 1.00 0.00 O ATOM 158 CB SER A 16 -10.945 4.983 -5.065 1.00 0.00 C ATOM 159 OG SER A 16 -10.076 4.388 -6.013 1.00 0.00 O ATOM 0 H SER A 16 -10.583 2.388 -5.089 1.00 0.00 H new ATOM 0 HA SER A 16 -11.003 4.416 -2.991 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.853 5.323 -5.563 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.469 5.864 -4.634 1.00 0.00 H new ATOM 0 HG SER A 16 -9.776 5.067 -6.653 1.00 0.00 H new ATOM 165 N GLN A 17 -13.418 4.018 -2.757 1.00 0.00 N ATOM 166 CA GLN A 17 -14.856 3.848 -2.596 1.00 0.00 C ATOM 167 C GLN A 17 -15.621 4.823 -3.482 1.00 0.00 C ATOM 168 O GLN A 17 -16.746 4.551 -3.899 1.00 0.00 O ATOM 169 CB GLN A 17 -15.256 4.045 -1.131 1.00 0.00 C ATOM 170 CG GLN A 17 -15.312 2.751 -0.336 1.00 0.00 C ATOM 171 CD GLN A 17 -16.730 2.263 -0.117 1.00 0.00 C ATOM 172 OE1 GLN A 17 -17.513 2.892 0.596 1.00 0.00 O ATOM 173 NE2 GLN A 17 -17.069 1.135 -0.730 1.00 0.00 N ATOM 0 H GLN A 17 -12.933 4.334 -1.917 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.112 2.833 -2.899 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.546 4.722 -0.657 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.232 4.528 -1.091 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -14.744 1.982 -0.860 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.830 2.901 0.630 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -16.388 0.646 -1.312 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -18.010 0.757 -0.619 1.00 0.00 H new ATOM 182 N ASP A 18 -14.997 5.958 -3.771 1.00 0.00 N ATOM 183 CA ASP A 18 -15.611 6.974 -4.615 1.00 0.00 C ATOM 184 C ASP A 18 -15.832 6.433 -6.021 1.00 0.00 C ATOM 185 O ASP A 18 -16.958 6.400 -6.517 1.00 0.00 O ATOM 186 CB ASP A 18 -14.734 8.226 -4.667 1.00 0.00 C ATOM 187 CG ASP A 18 -15.548 9.505 -4.649 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.618 9.519 -4.005 1.00 0.00 O ATOM 189 OD2 ASP A 18 -15.116 10.493 -5.280 1.00 0.00 O ATOM 0 H ASP A 18 -14.065 6.198 -3.433 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.577 7.240 -4.185 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -14.050 8.222 -3.818 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.123 8.201 -5.569 1.00 0.00 H new ATOM 194 N LEU A 19 -14.747 6.003 -6.656 1.00 0.00 N ATOM 195 CA LEU A 19 -14.816 5.453 -8.002 1.00 0.00 C ATOM 196 C LEU A 19 -15.474 4.076 -7.991 1.00 0.00 C ATOM 197 O LEU A 19 -16.041 3.639 -8.992 1.00 0.00 O ATOM 198 CB LEU A 19 -13.415 5.364 -8.611 1.00 0.00 C ATOM 199 CG LEU A 19 -13.246 6.074 -9.955 1.00 0.00 C ATOM 200 CD1 LEU A 19 -12.761 7.499 -9.749 1.00 0.00 C ATOM 201 CD2 LEU A 19 -12.284 5.304 -10.847 1.00 0.00 C ATOM 0 H LEU A 19 -13.808 6.026 -6.258 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.425 6.120 -8.613 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.701 5.784 -7.903 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.157 4.313 -8.738 1.00 0.00 H new ATOM 0 HG LEU A 19 -14.217 6.112 -10.449 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.647 7.988 -10.716 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -13.487 8.047 -9.149 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.801 7.486 -9.234 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.176 5.824 -11.799 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.312 5.234 -10.359 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.674 4.302 -11.023 1.00 0.00 H new ATOM 213 N GLY A 20 -15.393 3.403 -6.850 1.00 0.00 N ATOM 214 CA GLY A 20 -15.983 2.084 -6.720 1.00 0.00 C ATOM 215 C GLY A 20 -15.210 1.023 -7.478 1.00 0.00 C ATOM 216 O GLY A 20 -15.783 0.284 -8.279 1.00 0.00 O ATOM 0 H GLY A 20 -14.928 3.748 -6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.027 1.812 -5.665 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.009 2.111 -7.086 1.00 0.00 H new ATOM 220 N LYS A 21 -13.906 0.946 -7.226 1.00 0.00 N ATOM 221 CA LYS A 21 -13.059 -0.036 -7.893 1.00 0.00 C ATOM 222 C LYS A 21 -11.629 0.042 -7.371 1.00 0.00 C ATOM 223 O LYS A 21 -11.144 1.120 -7.028 1.00 0.00 O ATOM 224 CB LYS A 21 -13.075 0.188 -9.407 1.00 0.00 C ATOM 225 CG LYS A 21 -12.456 1.510 -9.835 1.00 0.00 C ATOM 226 CD LYS A 21 -11.087 1.309 -10.469 1.00 0.00 C ATOM 227 CE LYS A 21 -10.926 2.150 -11.725 1.00 0.00 C ATOM 228 NZ LYS A 21 -11.432 1.444 -12.934 1.00 0.00 N ATOM 0 H LYS A 21 -13.415 1.550 -6.567 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.454 -1.029 -7.677 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.539 -0.628 -9.892 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.105 0.148 -9.761 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.116 2.009 -10.544 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.364 2.166 -8.970 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.310 1.573 -9.751 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.950 0.256 -10.715 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.462 3.091 -11.603 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.874 2.398 -11.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.304 2.051 -13.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.903 0.558 -13.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.442 1.229 -12.813 1.00 0.00 H new ATOM 242 N CYS A 22 -10.959 -1.104 -7.307 1.00 0.00 N ATOM 243 CA CYS A 22 -9.587 -1.148 -6.821 1.00 0.00 C ATOM 244 C CYS A 22 -8.602 -0.749 -7.910 1.00 0.00 C ATOM 245 O CYS A 22 -8.775 -1.088 -9.081 1.00 0.00 O ATOM 246 CB CYS A 22 -9.233 -2.539 -6.293 1.00 0.00 C ATOM 247 SG CYS A 22 -8.067 -2.518 -4.892 1.00 0.00 S ATOM 0 H CYS A 22 -11.342 -2.008 -7.584 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.513 -0.431 -6.003 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.148 -3.044 -5.985 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -8.802 -3.127 -7.104 1.00 0.00 H new ATOM 252 N MET A 23 -7.566 -0.032 -7.505 1.00 0.00 N ATOM 253 CA MET A 23 -6.531 0.420 -8.420 1.00 0.00 C ATOM 254 C MET A 23 -5.162 0.112 -7.830 1.00 0.00 C ATOM 255 O MET A 23 -5.026 -0.774 -6.989 1.00 0.00 O ATOM 256 CB MET A 23 -6.681 1.925 -8.710 1.00 0.00 C ATOM 257 CG MET A 23 -7.745 2.597 -7.883 1.00 0.00 C ATOM 258 SD MET A 23 -8.130 4.264 -8.452 1.00 0.00 S ATOM 259 CE MET A 23 -8.696 3.931 -10.118 1.00 0.00 C ATOM 0 H MET A 23 -7.419 0.252 -6.536 1.00 0.00 H new ATOM 0 HA MET A 23 -6.634 -0.110 -9.367 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.726 2.418 -8.528 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.914 2.061 -9.766 1.00 0.00 H new ATOM 0 HG2 MET A 23 -8.652 1.992 -7.906 1.00 0.00 H new ATOM 0 HG3 MET A 23 -7.417 2.640 -6.844 1.00 0.00 H new ATOM 0 HE1 MET A 23 -8.165 4.576 -10.818 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.502 2.888 -10.366 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.766 4.127 -10.185 1.00 0.00 H new ATOM 269 N GLU A 24 -4.155 0.834 -8.278 1.00 0.00 N ATOM 270 CA GLU A 24 -2.797 0.630 -7.798 1.00 0.00 C ATOM 271 C GLU A 24 -2.256 1.870 -7.112 1.00 0.00 C ATOM 272 O GLU A 24 -2.769 2.971 -7.298 1.00 0.00 O ATOM 273 CB GLU A 24 -1.878 0.282 -8.956 1.00 0.00 C ATOM 274 CG GLU A 24 -1.756 1.402 -9.957 1.00 0.00 C ATOM 275 CD GLU A 24 -0.761 1.102 -11.060 1.00 0.00 C ATOM 276 OE1 GLU A 24 0.115 0.236 -10.851 1.00 0.00 O ATOM 277 OE2 GLU A 24 -0.857 1.733 -12.134 1.00 0.00 O ATOM 0 H GLU A 24 -4.249 1.571 -8.977 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.829 -0.188 -7.079 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.889 0.037 -8.569 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.254 -0.609 -9.458 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.733 1.595 -10.399 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.454 2.313 -9.440 1.00 0.00 H new ATOM 284 N CYS A 25 -1.194 1.683 -6.345 1.00 0.00 N ATOM 285 CA CYS A 25 -0.554 2.791 -5.651 1.00 0.00 C ATOM 286 C CYS A 25 0.350 3.544 -6.607 1.00 0.00 C ATOM 287 O CYS A 25 0.526 4.756 -6.489 1.00 0.00 O ATOM 288 CB CYS A 25 0.242 2.298 -4.445 1.00 0.00 C ATOM 289 SG CYS A 25 0.043 3.328 -2.958 1.00 0.00 S ATOM 0 H CYS A 25 -0.756 0.775 -6.187 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.331 3.464 -5.287 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.065 1.278 -4.212 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.299 2.261 -4.710 1.00 0.00 H new ATOM 294 N SER A 26 0.899 2.823 -7.583 1.00 0.00 N ATOM 295 CA SER A 26 1.753 3.441 -8.582 1.00 0.00 C ATOM 296 C SER A 26 1.017 4.614 -9.220 1.00 0.00 C ATOM 297 O SER A 26 1.633 5.546 -9.733 1.00 0.00 O ATOM 298 CB SER A 26 2.153 2.422 -9.652 1.00 0.00 C ATOM 299 OG SER A 26 3.467 1.940 -9.432 1.00 0.00 O ATOM 0 H SER A 26 0.766 1.818 -7.699 1.00 0.00 H new ATOM 0 HA SER A 26 2.661 3.802 -8.100 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.451 1.588 -9.645 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.092 2.882 -10.638 1.00 0.00 H new ATOM 0 HG SER A 26 3.698 1.290 -10.128 1.00 0.00 H new ATOM 305 N VAL A 27 -0.316 4.561 -9.163 1.00 0.00 N ATOM 306 CA VAL A 27 -1.144 5.625 -9.716 1.00 0.00 C ATOM 307 C VAL A 27 -1.040 6.885 -8.863 1.00 0.00 C ATOM 308 O VAL A 27 -1.147 8.002 -9.367 1.00 0.00 O ATOM 309 CB VAL A 27 -2.624 5.195 -9.825 1.00 0.00 C ATOM 310 CG1 VAL A 27 -3.515 6.379 -10.175 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.782 4.087 -10.856 1.00 0.00 C ATOM 0 H VAL A 27 -0.839 3.794 -8.740 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.773 5.836 -10.719 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.936 4.814 -8.853 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.551 6.047 -10.245 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.430 7.140 -9.400 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.203 6.799 -11.131 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.831 3.796 -10.920 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.445 4.444 -11.829 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.184 3.225 -10.559 1.00 0.00 H new ATOM 321 N CYS A 28 -0.831 6.688 -7.568 1.00 0.00 N ATOM 322 CA CYS A 28 -0.709 7.798 -6.631 1.00 0.00 C ATOM 323 C CYS A 28 0.580 8.577 -6.883 1.00 0.00 C ATOM 324 O CYS A 28 0.547 9.758 -7.228 1.00 0.00 O ATOM 325 CB CYS A 28 -0.735 7.281 -5.189 1.00 0.00 C ATOM 326 SG CYS A 28 -2.195 7.809 -4.233 1.00 0.00 S ATOM 0 H CYS A 28 -0.742 5.766 -7.141 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.555 8.468 -6.783 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.699 6.192 -5.205 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.164 7.622 -4.676 1.00 0.00 H new ATOM 331 N LYS A 29 1.712 7.902 -6.710 1.00 0.00 N ATOM 332 CA LYS A 29 3.014 8.523 -6.921 1.00 0.00 C ATOM 333 C LYS A 29 3.212 9.727 -6.002 1.00 0.00 C ATOM 334 O LYS A 29 4.051 10.588 -6.267 1.00 0.00 O ATOM 335 CB LYS A 29 3.165 8.952 -8.381 1.00 0.00 C ATOM 336 CG LYS A 29 4.563 8.731 -8.939 1.00 0.00 C ATOM 337 CD LYS A 29 4.519 8.236 -10.376 1.00 0.00 C ATOM 338 CE LYS A 29 5.548 7.145 -10.621 1.00 0.00 C ATOM 339 NZ LYS A 29 4.997 5.789 -10.348 1.00 0.00 N ATOM 0 H LYS A 29 1.753 6.924 -6.424 1.00 0.00 H new ATOM 0 HA LYS A 29 3.778 7.784 -6.681 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.449 8.400 -8.989 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.910 10.008 -8.469 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.126 9.663 -8.891 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.092 8.007 -8.320 1.00 0.00 H new ATOM 0 HD2 LYS A 29 3.523 7.855 -10.600 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.702 9.069 -11.055 1.00 0.00 H new ATOM 0 HE2 LYS A 29 5.892 7.196 -11.654 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.418 7.318 -9.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.730 5.074 -10.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.692 5.731 -9.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.183 5.613 -10.971 1.00 0.00 H new ATOM 353 N ASN A 30 2.436 9.783 -4.922 1.00 0.00 N ATOM 354 CA ASN A 30 2.530 10.883 -3.964 1.00 0.00 C ATOM 355 C ASN A 30 2.516 12.236 -4.674 1.00 0.00 C ATOM 356 O ASN A 30 3.565 12.783 -5.009 1.00 0.00 O ATOM 357 CB ASN A 30 3.805 10.749 -3.129 1.00 0.00 C ATOM 358 CG ASN A 30 3.591 11.140 -1.681 1.00 0.00 C ATOM 359 OD1 ASN A 30 3.398 10.285 -0.817 1.00 0.00 O ATOM 360 ND2 ASN A 30 3.624 12.440 -1.408 1.00 0.00 N ATOM 0 H ASN A 30 1.735 9.080 -4.688 1.00 0.00 H new ATOM 0 HA ASN A 30 1.661 10.831 -3.308 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.160 9.720 -3.176 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.586 11.376 -3.560 1.00 0.00 H new ATOM 0 HD21 ASN A 30 3.486 12.764 -0.451 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.787 13.114 -2.156 1.00 0.00 H new ATOM 367 N SER A 31 1.318 12.768 -4.899 1.00 0.00 N ATOM 368 CA SER A 31 1.168 14.054 -5.568 1.00 0.00 C ATOM 369 C SER A 31 -0.242 14.604 -5.378 1.00 0.00 C ATOM 370 O SER A 31 -0.423 15.762 -5.004 1.00 0.00 O ATOM 371 CB SER A 31 1.480 13.918 -7.058 1.00 0.00 C ATOM 372 OG SER A 31 0.481 13.163 -7.722 1.00 0.00 O ATOM 0 H SER A 31 0.439 12.328 -4.628 1.00 0.00 H new ATOM 0 HA SER A 31 1.874 14.753 -5.120 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.552 14.908 -7.509 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.450 13.437 -7.187 1.00 0.00 H new ATOM 0 HG SER A 31 0.703 13.092 -8.674 1.00 0.00 H new ATOM 378 N GLU A 32 -1.238 13.765 -5.641 1.00 0.00 N ATOM 379 CA GLU A 32 -2.633 14.167 -5.499 1.00 0.00 C ATOM 380 C GLU A 32 -3.230 13.608 -4.212 1.00 0.00 C ATOM 381 O GLU A 32 -2.772 12.589 -3.695 1.00 0.00 O ATOM 382 CB GLU A 32 -3.448 13.692 -6.702 1.00 0.00 C ATOM 383 CG GLU A 32 -3.418 12.185 -6.902 1.00 0.00 C ATOM 384 CD GLU A 32 -4.204 11.742 -8.119 1.00 0.00 C ATOM 385 OE1 GLU A 32 -3.706 11.931 -9.249 1.00 0.00 O ATOM 386 OE2 GLU A 32 -5.318 11.205 -7.944 1.00 0.00 O ATOM 0 H GLU A 32 -1.106 12.803 -5.953 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.669 15.255 -5.453 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.482 14.013 -6.579 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.069 14.177 -7.601 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.384 11.856 -7.003 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.823 11.697 -6.015 1.00 0.00 H new ATOM 393 N LYS A 33 -4.255 14.281 -3.699 1.00 0.00 N ATOM 394 CA LYS A 33 -4.914 13.849 -2.472 1.00 0.00 C ATOM 395 C LYS A 33 -5.889 12.709 -2.752 1.00 0.00 C ATOM 396 O LYS A 33 -7.092 12.835 -2.523 1.00 0.00 O ATOM 397 CB LYS A 33 -5.650 15.024 -1.824 1.00 0.00 C ATOM 398 CG LYS A 33 -6.604 15.739 -2.768 1.00 0.00 C ATOM 399 CD LYS A 33 -6.058 17.092 -3.195 1.00 0.00 C ATOM 400 CE LYS A 33 -5.876 18.020 -2.005 1.00 0.00 C ATOM 401 NZ LYS A 33 -4.463 18.053 -1.535 1.00 0.00 N ATOM 0 H LYS A 33 -4.647 15.127 -4.113 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.150 13.487 -1.784 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.209 14.661 -0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -4.917 15.739 -1.450 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.777 15.121 -3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.569 15.873 -2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.102 16.956 -3.702 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.738 17.549 -3.914 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.191 19.027 -2.279 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.522 17.695 -1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.418 17.734 -0.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.885 17.424 -2.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -4.098 19.024 -1.602 1.00 0.00 H new ATOM 415 N SER A 34 -5.361 11.596 -3.250 1.00 0.00 N ATOM 416 CA SER A 34 -6.183 10.432 -3.562 1.00 0.00 C ATOM 417 C SER A 34 -6.902 9.927 -2.316 1.00 0.00 C ATOM 418 O SER A 34 -6.308 9.822 -1.243 1.00 0.00 O ATOM 419 CB SER A 34 -5.321 9.319 -4.161 1.00 0.00 C ATOM 420 OG SER A 34 -5.847 8.877 -5.402 1.00 0.00 O ATOM 0 H SER A 34 -4.367 11.475 -3.446 1.00 0.00 H new ATOM 0 HA SER A 34 -6.933 10.731 -4.294 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.302 9.680 -4.302 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.269 8.481 -3.466 1.00 0.00 H new ATOM 0 HG SER A 34 -5.879 7.898 -5.413 1.00 0.00 H new ATOM 426 N ASP A 35 -8.185 9.616 -2.465 1.00 0.00 N ATOM 427 CA ASP A 35 -8.987 9.123 -1.352 1.00 0.00 C ATOM 428 C ASP A 35 -8.714 7.645 -1.081 1.00 0.00 C ATOM 429 O ASP A 35 -9.056 7.130 -0.017 1.00 0.00 O ATOM 430 CB ASP A 35 -10.475 9.334 -1.638 1.00 0.00 C ATOM 431 CG ASP A 35 -10.978 10.670 -1.127 1.00 0.00 C ATOM 432 OD1 ASP A 35 -10.218 11.658 -1.198 1.00 0.00 O ATOM 433 OD2 ASP A 35 -12.134 10.728 -0.655 1.00 0.00 O ATOM 0 H ASP A 35 -8.692 9.697 -3.346 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.707 9.688 -0.463 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.648 9.270 -2.712 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -11.049 8.531 -1.174 1.00 0.00 H new ATOM 438 N PHE A 36 -8.110 6.965 -2.050 1.00 0.00 N ATOM 439 CA PHE A 36 -7.805 5.545 -1.910 1.00 0.00 C ATOM 440 C PHE A 36 -6.375 5.310 -1.465 1.00 0.00 C ATOM 441 O PHE A 36 -6.041 4.225 -0.993 1.00 0.00 O ATOM 442 CB PHE A 36 -8.084 4.817 -3.230 1.00 0.00 C ATOM 443 CG PHE A 36 -6.893 4.715 -4.138 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.049 5.796 -4.330 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.613 3.529 -4.784 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.947 5.691 -5.154 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.510 3.414 -5.606 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.678 4.496 -5.792 1.00 0.00 C ATOM 0 H PHE A 36 -7.822 7.373 -2.939 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.453 5.142 -1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.446 3.813 -3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.885 5.336 -3.756 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.255 6.731 -3.830 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.265 2.679 -4.645 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.297 6.541 -5.300 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.300 2.478 -6.102 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.816 4.410 -6.436 1.00 0.00 H new ATOM 458 N CYS A 37 -5.529 6.320 -1.587 1.00 0.00 N ATOM 459 CA CYS A 37 -4.147 6.174 -1.164 1.00 0.00 C ATOM 460 C CYS A 37 -4.067 5.800 0.309 1.00 0.00 C ATOM 461 O CYS A 37 -2.981 5.551 0.834 1.00 0.00 O ATOM 462 CB CYS A 37 -3.353 7.453 -1.444 1.00 0.00 C ATOM 463 SG CYS A 37 -1.792 7.179 -2.344 1.00 0.00 S ATOM 0 H CYS A 37 -5.769 7.235 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.701 5.365 -1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.977 8.136 -2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.132 7.945 -0.497 1.00 0.00 H new ATOM 468 N GLN A 38 -5.220 5.726 0.970 1.00 0.00 N ATOM 469 CA GLN A 38 -5.254 5.339 2.365 1.00 0.00 C ATOM 470 C GLN A 38 -5.272 3.829 2.483 1.00 0.00 C ATOM 471 O GLN A 38 -4.954 3.267 3.532 1.00 0.00 O ATOM 472 CB GLN A 38 -6.480 5.921 3.058 1.00 0.00 C ATOM 473 CG GLN A 38 -7.744 5.890 2.215 1.00 0.00 C ATOM 474 CD GLN A 38 -8.973 5.514 3.021 1.00 0.00 C ATOM 475 OE1 GLN A 38 -8.904 4.683 3.927 1.00 0.00 O ATOM 476 NE2 GLN A 38 -10.104 6.124 2.694 1.00 0.00 N ATOM 0 H GLN A 38 -6.132 5.928 0.560 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.360 5.731 2.850 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.658 5.369 3.981 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.269 6.953 3.339 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.897 6.869 1.761 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.616 5.177 1.401 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.115 6.806 1.936 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.963 5.911 3.201 1.00 0.00 H new ATOM 485 N ASN A 39 -5.635 3.182 1.392 1.00 0.00 N ATOM 486 CA ASN A 39 -5.684 1.731 1.354 1.00 0.00 C ATOM 487 C ASN A 39 -4.269 1.174 1.344 1.00 0.00 C ATOM 488 O ASN A 39 -3.942 0.242 2.078 1.00 0.00 O ATOM 489 CB ASN A 39 -6.463 1.258 0.127 1.00 0.00 C ATOM 490 CG ASN A 39 -7.633 0.366 0.493 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.762 0.834 0.645 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.370 -0.927 0.637 1.00 0.00 N ATOM 0 H ASN A 39 -5.901 3.638 0.519 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.199 1.364 2.242 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.829 2.125 -0.424 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.792 0.717 -0.540 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.118 -1.575 0.883 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.420 -1.272 0.502 1.00 0.00 H new ATOM 499 N CYS A 40 -3.434 1.780 0.515 1.00 0.00 N ATOM 500 CA CYS A 40 -2.030 1.397 0.389 1.00 0.00 C ATOM 501 C CYS A 40 -1.394 1.186 1.764 1.00 0.00 C ATOM 502 O CYS A 40 -1.900 1.678 2.772 1.00 0.00 O ATOM 503 CB CYS A 40 -1.259 2.488 -0.358 1.00 0.00 C ATOM 504 SG CYS A 40 -1.671 2.633 -2.125 1.00 0.00 S ATOM 0 H CYS A 40 -3.708 2.553 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.983 0.461 -0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.450 3.446 0.126 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.191 2.290 -0.262 1.00 0.00 H new ATOM 509 N PRO A 41 -0.264 0.457 1.822 1.00 0.00 N ATOM 510 CA PRO A 41 0.440 0.196 3.078 1.00 0.00 C ATOM 511 C PRO A 41 1.276 1.393 3.526 1.00 0.00 C ATOM 512 O PRO A 41 2.134 1.873 2.784 1.00 0.00 O ATOM 513 CB PRO A 41 1.343 -0.982 2.725 1.00 0.00 C ATOM 514 CG PRO A 41 1.640 -0.801 1.277 1.00 0.00 C ATOM 515 CD PRO A 41 0.417 -0.164 0.668 1.00 0.00 C ATOM 0 HA PRO A 41 -0.243 -0.001 3.904 1.00 0.00 H new ATOM 0 HB2 PRO A 41 2.255 -0.976 3.321 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.846 -1.934 2.913 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.517 -0.170 1.136 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.857 -1.758 0.802 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.684 0.577 -0.086 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.218 -0.903 0.178 1.00 0.00 H new ATOM 523 N SER A 42 1.020 1.872 4.738 1.00 0.00 N ATOM 524 CA SER A 42 1.750 3.016 5.276 1.00 0.00 C ATOM 525 C SER A 42 2.334 2.700 6.649 1.00 0.00 C ATOM 526 O SER A 42 1.653 2.148 7.513 1.00 0.00 O ATOM 527 CB SER A 42 0.831 4.235 5.367 1.00 0.00 C ATOM 528 OG SER A 42 1.576 5.420 5.585 1.00 0.00 O ATOM 0 H SER A 42 0.314 1.488 5.366 1.00 0.00 H new ATOM 0 HA SER A 42 2.574 3.238 4.598 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.254 4.329 4.447 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.117 4.096 6.179 1.00 0.00 H new ATOM 0 HG SER A 42 0.966 6.185 5.638 1.00 0.00 H new ATOM 534 N LYS A 43 3.600 3.059 6.843 1.00 0.00 N ATOM 535 CA LYS A 43 4.280 2.821 8.111 1.00 0.00 C ATOM 536 C LYS A 43 4.233 1.345 8.492 1.00 0.00 C ATOM 537 O LYS A 43 3.244 0.868 9.049 1.00 0.00 O ATOM 538 CB LYS A 43 3.647 3.665 9.219 1.00 0.00 C ATOM 539 CG LYS A 43 3.930 5.153 9.089 1.00 0.00 C ATOM 540 CD LYS A 43 3.361 5.934 10.262 1.00 0.00 C ATOM 541 CE LYS A 43 2.054 6.618 9.894 1.00 0.00 C ATOM 542 NZ LYS A 43 2.276 7.818 9.040 1.00 0.00 N ATOM 0 H LYS A 43 4.176 3.517 6.136 1.00 0.00 H new ATOM 0 HA LYS A 43 5.324 3.111 7.991 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.569 3.507 9.213 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.015 3.317 10.184 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.006 5.316 9.030 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.500 5.526 8.160 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.196 5.261 11.103 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.085 6.681 10.588 1.00 0.00 H new ATOM 0 HE2 LYS A 43 1.411 5.912 9.368 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.529 6.912 10.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.373 8.313 8.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.950 8.457 9.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.660 7.523 8.120 1.00 0.00 H new ATOM 556 N THR A 44 5.310 0.625 8.190 1.00 0.00 N ATOM 557 CA THR A 44 5.392 -0.797 8.504 1.00 0.00 C ATOM 558 C THR A 44 6.738 -1.372 8.076 1.00 0.00 C ATOM 559 O THR A 44 7.452 -1.972 8.879 1.00 0.00 O ATOM 560 CB THR A 44 4.256 -1.563 7.820 1.00 0.00 C ATOM 561 OG1 THR A 44 4.513 -2.955 7.829 1.00 0.00 O ATOM 562 CG2 THR A 44 4.029 -1.146 6.382 1.00 0.00 C ATOM 0 H THR A 44 6.137 1.003 7.728 1.00 0.00 H new ATOM 0 HA THR A 44 5.295 -0.909 9.584 1.00 0.00 H new ATOM 0 HB THR A 44 3.361 -1.323 8.394 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.775 -3.427 7.389 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.211 -1.729 5.959 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.777 -0.086 6.346 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.936 -1.323 5.804 1.00 0.00 H new ATOM 570 N GLU A 45 7.079 -1.189 6.803 1.00 0.00 N ATOM 571 CA GLU A 45 8.340 -1.691 6.267 1.00 0.00 C ATOM 572 C GLU A 45 8.489 -3.186 6.533 1.00 0.00 C ATOM 573 O GLU A 45 9.580 -3.669 6.837 1.00 0.00 O ATOM 574 CB GLU A 45 9.518 -0.928 6.878 1.00 0.00 C ATOM 575 CG GLU A 45 10.512 -0.418 5.847 1.00 0.00 C ATOM 576 CD GLU A 45 11.683 -1.360 5.649 1.00 0.00 C ATOM 577 OE1 GLU A 45 12.013 -2.104 6.596 1.00 0.00 O ATOM 578 OE2 GLU A 45 12.270 -1.354 4.547 1.00 0.00 O ATOM 0 H GLU A 45 6.499 -0.697 6.124 1.00 0.00 H new ATOM 0 HA GLU A 45 8.336 -1.534 5.188 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.135 -0.083 7.451 1.00 0.00 H new ATOM 0 HB3 GLU A 45 10.038 -1.580 7.580 1.00 0.00 H new ATOM 0 HG2 GLU A 45 10.001 -0.275 4.895 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.884 0.558 6.159 1.00 0.00 H new ATOM 585 N GLN A 46 7.383 -3.913 6.417 1.00 0.00 N ATOM 586 CA GLN A 46 7.384 -5.353 6.645 1.00 0.00 C ATOM 587 C GLN A 46 8.186 -6.082 5.567 1.00 0.00 C ATOM 588 O GLN A 46 9.194 -6.725 5.860 1.00 0.00 O ATOM 589 CB GLN A 46 5.950 -5.887 6.688 1.00 0.00 C ATOM 590 CG GLN A 46 5.433 -6.134 8.096 1.00 0.00 C ATOM 591 CD GLN A 46 4.366 -7.209 8.146 1.00 0.00 C ATOM 592 OE1 GLN A 46 4.624 -8.372 7.833 1.00 0.00 O ATOM 593 NE2 GLN A 46 3.158 -6.825 8.542 1.00 0.00 N ATOM 0 H GLN A 46 6.473 -3.527 6.166 1.00 0.00 H new ATOM 0 HA GLN A 46 7.861 -5.540 7.607 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.292 -5.176 6.188 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.901 -6.818 6.124 1.00 0.00 H new ATOM 0 HG2 GLN A 46 6.265 -6.423 8.739 1.00 0.00 H new ATOM 0 HG3 GLN A 46 5.027 -5.206 8.498 1.00 0.00 H new ATOM 0 HE21 GLN A 46 2.989 -5.851 8.792 1.00 0.00 H new ATOM 0 HE22 GLN A 46 2.399 -7.504 8.596 1.00 0.00 H new ATOM 602 N PRO A 47 7.745 -5.990 4.301 1.00 0.00 N ATOM 603 CA PRO A 47 8.422 -6.643 3.176 1.00 0.00 C ATOM 604 C PRO A 47 9.874 -6.197 3.037 1.00 0.00 C ATOM 605 O PRO A 47 10.403 -5.490 3.895 1.00 0.00 O ATOM 606 CB PRO A 47 7.607 -6.206 1.951 1.00 0.00 C ATOM 607 CG PRO A 47 6.813 -5.028 2.405 1.00 0.00 C ATOM 608 CD PRO A 47 6.556 -5.245 3.867 1.00 0.00 C ATOM 0 HA PRO A 47 8.465 -7.724 3.305 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.259 -5.943 1.118 1.00 0.00 H new ATOM 0 HB3 PRO A 47 6.956 -7.009 1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.360 -4.100 2.238 1.00 0.00 H new ATOM 0 HG3 PRO A 47 5.877 -4.950 1.851 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.452 -4.302 4.403 1.00 0.00 H new ATOM 0 HD3 PRO A 47 5.640 -5.811 4.037 1.00 0.00 H new ATOM 616 N ASP A 48 10.513 -6.616 1.950 1.00 0.00 N ATOM 617 CA ASP A 48 11.904 -6.262 1.695 1.00 0.00 C ATOM 618 C ASP A 48 12.215 -6.321 0.203 1.00 0.00 C ATOM 619 O ASP A 48 13.079 -7.083 -0.234 1.00 0.00 O ATOM 620 CB ASP A 48 12.838 -7.201 2.463 1.00 0.00 C ATOM 621 CG ASP A 48 13.133 -6.704 3.865 1.00 0.00 C ATOM 622 OD1 ASP A 48 13.997 -5.812 4.010 1.00 0.00 O ATOM 623 OD2 ASP A 48 12.500 -7.204 4.818 1.00 0.00 O ATOM 0 H ASP A 48 10.089 -7.202 1.231 1.00 0.00 H new ATOM 0 HA ASP A 48 12.064 -5.240 2.039 1.00 0.00 H new ATOM 0 HB2 ASP A 48 12.387 -8.192 2.519 1.00 0.00 H new ATOM 0 HB3 ASP A 48 13.774 -7.307 1.914 1.00 0.00 H new ATOM 628 N PHE A 49 11.503 -5.511 -0.577 1.00 0.00 N ATOM 629 CA PHE A 49 11.696 -5.467 -2.024 1.00 0.00 C ATOM 630 C PHE A 49 13.177 -5.330 -2.379 1.00 0.00 C ATOM 631 O PHE A 49 13.757 -4.251 -2.246 1.00 0.00 O ATOM 632 CB PHE A 49 10.908 -4.301 -2.625 1.00 0.00 C ATOM 633 CG PHE A 49 9.512 -4.671 -3.040 1.00 0.00 C ATOM 634 CD1 PHE A 49 8.499 -4.764 -2.100 1.00 0.00 C ATOM 635 CD2 PHE A 49 9.215 -4.925 -4.369 1.00 0.00 C ATOM 636 CE1 PHE A 49 7.213 -5.103 -2.479 1.00 0.00 C ATOM 637 CE2 PHE A 49 7.932 -5.264 -4.754 1.00 0.00 C ATOM 638 CZ PHE A 49 6.930 -5.354 -3.807 1.00 0.00 C ATOM 0 H PHE A 49 10.785 -4.875 -0.230 1.00 0.00 H new ATOM 0 HA PHE A 49 11.329 -6.405 -2.442 1.00 0.00 H new ATOM 0 HB2 PHE A 49 10.859 -3.492 -1.896 1.00 0.00 H new ATOM 0 HB3 PHE A 49 11.446 -3.917 -3.492 1.00 0.00 H new ATOM 0 HD1 PHE A 49 8.716 -4.570 -1.060 1.00 0.00 H new ATOM 0 HD2 PHE A 49 9.995 -4.857 -5.113 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.431 -5.171 -1.737 1.00 0.00 H new ATOM 0 HE2 PHE A 49 7.713 -5.458 -5.794 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.927 -5.620 -4.105 1.00 0.00 H new ATOM 648 N PRO A 50 13.814 -6.424 -2.836 1.00 0.00 N ATOM 649 CA PRO A 50 15.234 -6.413 -3.207 1.00 0.00 C ATOM 650 C PRO A 50 15.536 -5.408 -4.314 1.00 0.00 C ATOM 651 O PRO A 50 14.698 -5.155 -5.180 1.00 0.00 O ATOM 652 CB PRO A 50 15.495 -7.841 -3.701 1.00 0.00 C ATOM 653 CG PRO A 50 14.400 -8.661 -3.112 1.00 0.00 C ATOM 654 CD PRO A 50 13.207 -7.753 -3.027 1.00 0.00 C ATOM 0 HA PRO A 50 15.866 -6.118 -2.369 1.00 0.00 H new ATOM 0 HB2 PRO A 50 15.482 -7.890 -4.790 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.473 -8.198 -3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 50 14.186 -9.531 -3.733 1.00 0.00 H new ATOM 0 HG3 PRO A 50 14.678 -9.034 -2.126 1.00 0.00 H new ATOM 0 HD2 PRO A 50 12.603 -7.794 -3.934 1.00 0.00 H new ATOM 0 HD3 PRO A 50 12.554 -8.021 -2.197 1.00 0.00 H new ATOM 662 N TRP A 51 16.736 -4.840 -4.280 1.00 0.00 N ATOM 663 CA TRP A 51 17.148 -3.863 -5.282 1.00 0.00 C ATOM 664 C TRP A 51 18.264 -4.423 -6.158 1.00 0.00 C ATOM 665 O TRP A 51 19.301 -4.859 -5.657 1.00 0.00 O ATOM 666 CB TRP A 51 17.610 -2.570 -4.606 1.00 0.00 C ATOM 667 CG TRP A 51 16.589 -1.476 -4.664 1.00 0.00 C ATOM 668 CD1 TRP A 51 16.110 -0.744 -3.615 1.00 0.00 C ATOM 669 CD2 TRP A 51 15.918 -0.991 -5.832 1.00 0.00 C ATOM 670 NE1 TRP A 51 15.183 0.167 -4.061 1.00 0.00 N ATOM 671 CE2 TRP A 51 15.048 0.034 -5.418 1.00 0.00 C ATOM 672 CE3 TRP A 51 15.970 -1.324 -7.189 1.00 0.00 C ATOM 673 CZ2 TRP A 51 14.237 0.729 -6.312 1.00 0.00 C ATOM 674 CZ3 TRP A 51 15.165 -0.634 -8.075 1.00 0.00 C ATOM 675 CH2 TRP A 51 14.309 0.383 -7.634 1.00 0.00 C ATOM 0 H TRP A 51 17.441 -5.039 -3.570 1.00 0.00 H new ATOM 0 HA TRP A 51 16.289 -3.643 -5.916 1.00 0.00 H new ATOM 0 HB2 TRP A 51 17.851 -2.779 -3.564 1.00 0.00 H new ATOM 0 HB3 TRP A 51 18.528 -2.227 -5.082 1.00 0.00 H new ATOM 0 HD1 TRP A 51 16.415 -0.864 -2.586 1.00 0.00 H new ATOM 0 HE1 TRP A 51 14.678 0.834 -3.477 1.00 0.00 H new ATOM 0 HE3 TRP A 51 16.627 -2.106 -7.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 13.575 1.513 -5.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 15.196 -0.883 -9.125 1.00 0.00 H new ATOM 0 HH2 TRP A 51 13.693 0.905 -8.352 1.00 0.00 H new ATOM 686 N ILE A 52 18.044 -4.409 -7.468 1.00 0.00 N ATOM 687 CA ILE A 52 19.029 -4.915 -8.415 1.00 0.00 C ATOM 688 C ILE A 52 19.816 -3.775 -9.054 1.00 0.00 C ATOM 689 O ILE A 52 19.269 -2.985 -9.823 1.00 0.00 O ATOM 690 CB ILE A 52 18.365 -5.750 -9.526 1.00 0.00 C ATOM 691 CG1 ILE A 52 17.400 -6.770 -8.920 1.00 0.00 C ATOM 692 CG2 ILE A 52 19.422 -6.449 -10.368 1.00 0.00 C ATOM 693 CD1 ILE A 52 18.055 -7.708 -7.930 1.00 0.00 C ATOM 0 H ILE A 52 17.191 -4.052 -7.898 1.00 0.00 H new ATOM 0 HA ILE A 52 19.710 -5.551 -7.850 1.00 0.00 H new ATOM 0 HB ILE A 52 17.798 -5.080 -10.173 1.00 0.00 H new ATOM 0 HG12 ILE A 52 16.588 -6.239 -8.423 1.00 0.00 H new ATOM 0 HG13 ILE A 52 16.953 -7.356 -9.723 1.00 0.00 H new ATOM 0 HG21 ILE A 52 18.937 -7.035 -11.149 1.00 0.00 H new ATOM 0 HG22 ILE A 52 20.074 -5.705 -10.825 1.00 0.00 H new ATOM 0 HG23 ILE A 52 20.014 -7.109 -9.734 1.00 0.00 H new ATOM 0 HD11 ILE A 52 17.311 -8.403 -7.541 1.00 0.00 H new ATOM 0 HD12 ILE A 52 18.848 -8.266 -8.427 1.00 0.00 H new ATOM 0 HD13 ILE A 52 18.478 -7.131 -7.107 1.00 0.00 H new ATOM 705 N TRP A 53 21.103 -3.696 -8.730 1.00 0.00 N ATOM 706 CA TRP A 53 21.967 -2.653 -9.272 1.00 0.00 C ATOM 707 C TRP A 53 21.963 -2.679 -10.799 1.00 0.00 C ATOM 708 O TRP A 53 22.222 -3.715 -11.412 1.00 0.00 O ATOM 709 CB TRP A 53 23.395 -2.819 -8.745 1.00 0.00 C ATOM 710 CG TRP A 53 24.108 -4.014 -9.305 1.00 0.00 C ATOM 711 CD1 TRP A 53 23.716 -5.320 -9.215 1.00 0.00 C ATOM 712 CD2 TRP A 53 25.338 -4.013 -10.039 1.00 0.00 C ATOM 713 NE1 TRP A 53 24.628 -6.129 -9.850 1.00 0.00 N ATOM 714 CE2 TRP A 53 25.631 -5.350 -10.364 1.00 0.00 C ATOM 715 CE3 TRP A 53 26.218 -3.010 -10.454 1.00 0.00 C ATOM 716 CZ2 TRP A 53 26.768 -5.709 -11.084 1.00 0.00 C ATOM 717 CZ3 TRP A 53 27.346 -3.367 -11.169 1.00 0.00 C ATOM 718 CH2 TRP A 53 27.612 -4.707 -11.478 1.00 0.00 C ATOM 0 H TRP A 53 21.571 -4.342 -8.094 1.00 0.00 H new ATOM 0 HA TRP A 53 21.579 -1.688 -8.946 1.00 0.00 H new ATOM 0 HB2 TRP A 53 23.967 -1.922 -8.981 1.00 0.00 H new ATOM 0 HB3 TRP A 53 23.365 -2.901 -7.658 1.00 0.00 H new ATOM 0 HD1 TRP A 53 22.821 -5.666 -8.718 1.00 0.00 H new ATOM 0 HE1 TRP A 53 24.568 -7.144 -9.926 1.00 0.00 H new ATOM 0 HE3 TRP A 53 26.020 -1.974 -10.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 26.976 -6.742 -11.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 28.033 -2.600 -11.495 1.00 0.00 H new ATOM 0 HH2 TRP A 53 28.501 -4.954 -12.039 1.00 0.00 H new ATOM 729 N VAL A 54 21.670 -1.534 -11.405 1.00 0.00 N ATOM 730 CA VAL A 54 21.633 -1.426 -12.859 1.00 0.00 C ATOM 731 C VAL A 54 22.982 -0.976 -13.410 1.00 0.00 C ATOM 732 O VAL A 54 23.342 0.202 -13.205 1.00 0.00 O ATOM 733 CB VAL A 54 20.548 -0.438 -13.323 1.00 0.00 C ATOM 734 CG1 VAL A 54 20.391 -0.489 -14.835 1.00 0.00 C ATOM 735 CG2 VAL A 54 19.226 -0.734 -12.632 1.00 0.00 C ATOM 0 H VAL A 54 21.455 -0.667 -10.912 1.00 0.00 H new ATOM 0 HA VAL A 54 21.397 -2.418 -13.243 1.00 0.00 H new ATOM 0 HB VAL A 54 20.858 0.570 -13.047 1.00 0.00 H new ATOM 0 HG11 VAL A 54 19.620 0.216 -15.145 1.00 0.00 H new ATOM 0 HG12 VAL A 54 21.336 -0.224 -15.308 1.00 0.00 H new ATOM 0 HG13 VAL A 54 20.104 -1.496 -15.137 1.00 0.00 H new ATOM 0 HG21 VAL A 54 18.471 -0.025 -12.972 1.00 0.00 H new ATOM 0 HG22 VAL A 54 18.908 -1.748 -12.874 1.00 0.00 H new ATOM 0 HG23 VAL A 54 19.351 -0.641 -11.553 1.00 0.00 H new TER 745 VAL A 54