USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=9 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= 0.672 USER MOD Single : A 6 GLN : amide:sc= -0.356 K(o=-0.36,f=-1.1) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -51:sc= 0.0893 USER MOD Single : A 17 GLN : amide:sc= -0.413 K(o=-0.41,f=-2.5!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 164:sc=-0.00721 (180deg=-0.17) USER MOD Single : A 26 SER OG : rot 123:sc= 1.21 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.221 K(o=-0.22,f=-2.3!) USER MOD Single : A 31 SER OG : rot 44:sc= 1.15 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 134:sc= 0.475 USER MOD Single : A 38 GLN : amide:sc= -2.66 K(o=-2.7,f=-0.81) USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 42 SER OG : rot 77:sc= 1.11 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 157:sc= -1.1 USER MOD Single : A 46 GLN : amide:sc= -2.63 K(o=-2.6,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 5 -16.144 -1.515 4.522 1.00 0.00 N ATOM 2 CA SER A 5 -14.709 -1.564 4.136 1.00 0.00 C ATOM 3 C SER A 5 -14.264 -2.995 3.848 1.00 0.00 C ATOM 4 O SER A 5 -14.169 -3.821 4.757 1.00 0.00 O ATOM 5 CB SER A 5 -13.877 -0.974 5.276 1.00 0.00 C ATOM 6 OG SER A 5 -14.605 0.020 5.978 1.00 0.00 O ATOM 0 HA SER A 5 -14.564 -0.984 3.224 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.582 -1.767 5.963 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.960 -0.542 4.875 1.00 0.00 H new ATOM 0 HG SER A 5 -15.565 -0.154 5.889 1.00 0.00 H new ATOM 14 N GLN A 6 -13.994 -3.280 2.579 1.00 0.00 N ATOM 15 CA GLN A 6 -13.558 -4.611 2.172 1.00 0.00 C ATOM 16 C GLN A 6 -12.035 -4.705 2.160 1.00 0.00 C ATOM 17 O GLN A 6 -11.344 -3.707 1.957 1.00 0.00 O ATOM 18 CB GLN A 6 -14.112 -4.950 0.786 1.00 0.00 C ATOM 19 CG GLN A 6 -13.892 -3.851 -0.242 1.00 0.00 C ATOM 20 CD GLN A 6 -13.405 -4.387 -1.574 1.00 0.00 C ATOM 21 OE1 GLN A 6 -12.485 -3.836 -2.178 1.00 0.00 O ATOM 22 NE2 GLN A 6 -14.021 -5.467 -2.038 1.00 0.00 N ATOM 0 H GLN A 6 -14.069 -2.608 1.815 1.00 0.00 H new ATOM 0 HA GLN A 6 -13.943 -5.329 2.896 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -13.643 -5.868 0.431 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.180 -5.150 0.870 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -14.825 -3.307 -0.392 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -13.166 -3.137 0.145 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -14.779 -5.891 -1.503 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -13.736 -5.873 -2.929 1.00 0.00 H new ATOM 31 N GLY A 7 -11.520 -5.910 2.382 1.00 0.00 N ATOM 32 CA GLY A 7 -10.082 -6.111 2.394 1.00 0.00 C ATOM 33 C GLY A 7 -9.628 -7.126 1.364 1.00 0.00 C ATOM 34 O GLY A 7 -9.032 -8.147 1.709 1.00 0.00 O ATOM 0 H GLY A 7 -12.072 -6.750 2.554 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.584 -5.160 2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.773 -6.442 3.386 1.00 0.00 H new ATOM 38 N GLU A 8 -9.912 -6.847 0.096 1.00 0.00 N ATOM 39 CA GLU A 8 -9.528 -7.744 -0.990 1.00 0.00 C ATOM 40 C GLU A 8 -8.520 -7.072 -1.917 1.00 0.00 C ATOM 41 O GLU A 8 -8.576 -7.236 -3.135 1.00 0.00 O ATOM 42 CB GLU A 8 -10.763 -8.176 -1.783 1.00 0.00 C ATOM 43 CG GLU A 8 -11.907 -8.663 -0.910 1.00 0.00 C ATOM 44 CD GLU A 8 -12.707 -9.772 -1.565 1.00 0.00 C ATOM 45 OE1 GLU A 8 -13.317 -9.519 -2.625 1.00 0.00 O ATOM 46 OE2 GLU A 8 -12.724 -10.894 -1.017 1.00 0.00 O ATOM 0 H GLU A 8 -10.407 -6.007 -0.206 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.060 -8.626 -0.553 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -11.109 -7.337 -2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.481 -8.970 -2.474 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -11.508 -9.019 0.040 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -12.569 -7.827 -0.684 1.00 0.00 H new ATOM 53 N CYS A 9 -7.599 -6.316 -1.329 1.00 0.00 N ATOM 54 CA CYS A 9 -6.576 -5.619 -2.099 1.00 0.00 C ATOM 55 C CYS A 9 -5.307 -5.431 -1.267 1.00 0.00 C ATOM 56 O CYS A 9 -5.234 -4.530 -0.431 1.00 0.00 O ATOM 57 CB CYS A 9 -7.102 -4.260 -2.568 1.00 0.00 C ATOM 58 SG CYS A 9 -8.064 -4.328 -4.115 1.00 0.00 S ATOM 0 H CYS A 9 -7.540 -6.170 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.331 -6.225 -2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -7.726 -3.833 -1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.258 -3.584 -2.707 1.00 0.00 H new ATOM 63 N PRO A 10 -4.286 -6.282 -1.482 1.00 0.00 N ATOM 64 CA PRO A 10 -3.020 -6.199 -0.740 1.00 0.00 C ATOM 65 C PRO A 10 -2.276 -4.895 -1.007 1.00 0.00 C ATOM 66 O PRO A 10 -2.843 -3.943 -1.543 1.00 0.00 O ATOM 67 CB PRO A 10 -2.214 -7.395 -1.258 1.00 0.00 C ATOM 68 CG PRO A 10 -2.823 -7.731 -2.575 1.00 0.00 C ATOM 69 CD PRO A 10 -4.279 -7.388 -2.456 1.00 0.00 C ATOM 0 HA PRO A 10 -3.181 -6.218 0.338 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -1.159 -7.143 -1.364 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -2.273 -8.238 -0.570 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.353 -7.164 -3.378 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.689 -8.787 -2.809 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -4.701 -7.084 -3.414 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -4.865 -8.237 -2.105 1.00 0.00 H new ATOM 77 N GLU A 11 -1.002 -4.856 -0.625 1.00 0.00 N ATOM 78 CA GLU A 11 -0.181 -3.670 -0.818 1.00 0.00 C ATOM 79 C GLU A 11 0.090 -3.429 -2.299 1.00 0.00 C ATOM 80 O GLU A 11 -0.364 -4.186 -3.157 1.00 0.00 O ATOM 81 CB GLU A 11 1.142 -3.813 -0.063 1.00 0.00 C ATOM 82 CG GLU A 11 1.974 -5.002 -0.512 1.00 0.00 C ATOM 83 CD GLU A 11 3.173 -5.247 0.382 1.00 0.00 C ATOM 84 OE1 GLU A 11 3.895 -4.274 0.687 1.00 0.00 O ATOM 85 OE2 GLU A 11 3.390 -6.411 0.779 1.00 0.00 O ATOM 0 H GLU A 11 -0.518 -5.635 -0.179 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.727 -2.813 -0.424 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.726 -2.902 -0.194 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.934 -3.908 1.003 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.348 -5.894 -0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.315 -4.836 -1.534 1.00 0.00 H new ATOM 92 N GLY A 12 0.834 -2.368 -2.586 1.00 0.00 N ATOM 93 CA GLY A 12 1.159 -2.035 -3.962 1.00 0.00 C ATOM 94 C GLY A 12 -0.035 -1.514 -4.744 1.00 0.00 C ATOM 95 O GLY A 12 0.051 -1.315 -5.956 1.00 0.00 O ATOM 0 H GLY A 12 1.219 -1.730 -1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.949 -1.284 -3.972 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.555 -2.920 -4.460 1.00 0.00 H new ATOM 99 N ARG A 13 -1.155 -1.306 -4.057 1.00 0.00 N ATOM 100 CA ARG A 13 -2.369 -0.825 -4.693 1.00 0.00 C ATOM 101 C ARG A 13 -3.298 -0.155 -3.689 1.00 0.00 C ATOM 102 O ARG A 13 -2.927 0.080 -2.544 1.00 0.00 O ATOM 103 CB ARG A 13 -3.066 -2.006 -5.327 1.00 0.00 C ATOM 104 CG ARG A 13 -3.876 -2.787 -4.328 1.00 0.00 C ATOM 105 CD ARG A 13 -4.589 -3.966 -4.972 1.00 0.00 C ATOM 106 NE ARG A 13 -5.324 -3.570 -6.171 1.00 0.00 N ATOM 107 CZ ARG A 13 -5.690 -4.418 -7.131 1.00 0.00 C ATOM 108 NH1 ARG A 13 -5.401 -5.710 -7.032 1.00 0.00 N ATOM 109 NH2 ARG A 13 -6.349 -3.972 -8.192 1.00 0.00 N ATOM 0 H ARG A 13 -1.243 -1.466 -3.053 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.108 -0.079 -5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.718 -1.655 -6.127 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.325 -2.662 -5.784 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.222 -3.148 -3.534 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.610 -2.129 -3.862 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.860 -4.734 -5.230 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.278 -4.410 -4.254 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.571 -2.586 -6.279 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.896 -6.059 -6.217 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.684 -6.354 -7.771 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.575 -2.981 -8.272 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.630 -4.620 -8.928 1.00 0.00 H new ATOM 123 N ALA A 14 -4.516 0.135 -4.129 1.00 0.00 N ATOM 124 CA ALA A 14 -5.503 0.756 -3.263 1.00 0.00 C ATOM 125 C ALA A 14 -6.916 0.615 -3.823 1.00 0.00 C ATOM 126 O ALA A 14 -7.104 0.343 -5.009 1.00 0.00 O ATOM 127 CB ALA A 14 -5.165 2.219 -3.044 1.00 0.00 C ATOM 0 H ALA A 14 -4.841 -0.050 -5.078 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.476 0.236 -2.305 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.913 2.672 -2.393 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.183 2.300 -2.579 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.156 2.738 -4.003 1.00 0.00 H new ATOM 133 N TYR A 15 -7.909 0.814 -2.957 1.00 0.00 N ATOM 134 CA TYR A 15 -9.311 0.724 -3.353 1.00 0.00 C ATOM 135 C TYR A 15 -10.032 2.036 -3.064 1.00 0.00 C ATOM 136 O TYR A 15 -10.094 2.478 -1.917 1.00 0.00 O ATOM 137 CB TYR A 15 -10.007 -0.422 -2.614 1.00 0.00 C ATOM 138 CG TYR A 15 -11.486 -0.529 -2.915 1.00 0.00 C ATOM 139 CD1 TYR A 15 -12.412 0.256 -2.236 1.00 0.00 C ATOM 140 CD2 TYR A 15 -11.958 -1.413 -3.878 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.763 0.162 -2.510 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.307 -1.512 -4.157 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.205 -0.723 -3.469 1.00 0.00 C ATOM 144 OH TYR A 15 -15.551 -0.820 -3.744 1.00 0.00 O ATOM 0 H TYR A 15 -7.766 1.040 -1.973 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.348 0.527 -4.424 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.522 -1.361 -2.879 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.872 -0.286 -1.541 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -12.070 0.950 -1.483 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.258 -2.033 -4.418 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.469 0.779 -1.975 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.657 -2.203 -4.910 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.694 -1.489 -4.446 1.00 0.00 H new ATOM 154 N SER A 16 -10.572 2.660 -4.106 1.00 0.00 N ATOM 155 CA SER A 16 -11.281 3.923 -3.948 1.00 0.00 C ATOM 156 C SER A 16 -12.780 3.690 -3.826 1.00 0.00 C ATOM 157 O SER A 16 -13.463 3.417 -4.814 1.00 0.00 O ATOM 158 CB SER A 16 -10.973 4.861 -5.122 1.00 0.00 C ATOM 159 OG SER A 16 -12.160 5.318 -5.752 1.00 0.00 O ATOM 0 H SER A 16 -10.532 2.313 -5.064 1.00 0.00 H new ATOM 0 HA SER A 16 -10.936 4.396 -3.029 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.398 5.715 -4.765 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.351 4.341 -5.850 1.00 0.00 H new ATOM 0 HG SER A 16 -12.735 4.552 -5.961 1.00 0.00 H new ATOM 165 N GLN A 17 -13.283 3.801 -2.604 1.00 0.00 N ATOM 166 CA GLN A 17 -14.699 3.605 -2.339 1.00 0.00 C ATOM 167 C GLN A 17 -15.545 4.582 -3.147 1.00 0.00 C ATOM 168 O GLN A 17 -16.710 4.315 -3.442 1.00 0.00 O ATOM 169 CB GLN A 17 -14.977 3.770 -0.846 1.00 0.00 C ATOM 170 CG GLN A 17 -14.570 5.129 -0.299 1.00 0.00 C ATOM 171 CD GLN A 17 -15.746 5.916 0.246 1.00 0.00 C ATOM 172 OE1 GLN A 17 -16.807 5.357 0.525 1.00 0.00 O ATOM 173 NE2 GLN A 17 -15.563 7.221 0.402 1.00 0.00 N ATOM 0 H GLN A 17 -12.728 4.027 -1.779 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.970 2.594 -2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -16.041 3.618 -0.664 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -14.445 2.993 -0.298 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -13.832 4.992 0.491 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.088 5.705 -1.089 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -14.667 7.643 0.158 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -16.318 7.802 0.766 1.00 0.00 H new ATOM 182 N ASP A 18 -14.948 5.712 -3.510 1.00 0.00 N ATOM 183 CA ASP A 18 -15.644 6.724 -4.293 1.00 0.00 C ATOM 184 C ASP A 18 -15.998 6.179 -5.674 1.00 0.00 C ATOM 185 O ASP A 18 -17.164 6.163 -6.065 1.00 0.00 O ATOM 186 CB ASP A 18 -14.781 7.979 -4.430 1.00 0.00 C ATOM 187 CG ASP A 18 -14.383 8.557 -3.087 1.00 0.00 C ATOM 188 OD1 ASP A 18 -15.196 8.479 -2.142 1.00 0.00 O ATOM 189 OD2 ASP A 18 -13.258 9.088 -2.979 1.00 0.00 O ATOM 0 H ASP A 18 -13.984 5.949 -3.274 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.565 6.987 -3.773 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.883 7.739 -4.999 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -15.327 8.732 -4.999 1.00 0.00 H new ATOM 194 N LEU A 19 -14.981 5.730 -6.403 1.00 0.00 N ATOM 195 CA LEU A 19 -15.180 5.179 -7.735 1.00 0.00 C ATOM 196 C LEU A 19 -15.783 3.781 -7.660 1.00 0.00 C ATOM 197 O LEU A 19 -16.466 3.336 -8.581 1.00 0.00 O ATOM 198 CB LEU A 19 -13.853 5.134 -8.498 1.00 0.00 C ATOM 199 CG LEU A 19 -13.565 6.357 -9.370 1.00 0.00 C ATOM 200 CD1 LEU A 19 -14.639 6.520 -10.433 1.00 0.00 C ATOM 201 CD2 LEU A 19 -13.463 7.610 -8.513 1.00 0.00 C ATOM 0 H LEU A 19 -14.010 5.738 -6.091 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.875 5.828 -8.268 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.042 5.021 -7.779 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.845 4.246 -9.130 1.00 0.00 H new ATOM 0 HG LEU A 19 -12.609 6.206 -9.871 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -14.417 7.395 -11.043 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -14.662 5.633 -11.066 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -15.609 6.649 -9.953 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.258 8.471 -9.150 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -14.403 7.766 -7.984 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.655 7.492 -7.791 1.00 0.00 H new ATOM 213 N GLY A 20 -15.520 3.095 -6.555 1.00 0.00 N ATOM 214 CA GLY A 20 -16.039 1.754 -6.371 1.00 0.00 C ATOM 215 C GLY A 20 -15.220 0.711 -7.105 1.00 0.00 C ATOM 216 O GLY A 20 -15.774 -0.164 -7.772 1.00 0.00 O ATOM 0 H GLY A 20 -14.955 3.445 -5.781 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -16.055 1.517 -5.307 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.070 1.715 -6.722 1.00 0.00 H new ATOM 220 N LYS A 21 -13.899 0.799 -6.983 1.00 0.00 N ATOM 221 CA LYS A 21 -13.007 -0.147 -7.641 1.00 0.00 C ATOM 222 C LYS A 21 -11.602 -0.066 -7.056 1.00 0.00 C ATOM 223 O LYS A 21 -11.275 0.874 -6.332 1.00 0.00 O ATOM 224 CB LYS A 21 -12.964 0.120 -9.147 1.00 0.00 C ATOM 225 CG LYS A 21 -12.592 1.553 -9.501 1.00 0.00 C ATOM 226 CD LYS A 21 -11.432 1.606 -10.483 1.00 0.00 C ATOM 227 CE LYS A 21 -11.504 2.839 -11.370 1.00 0.00 C ATOM 228 NZ LYS A 21 -11.507 2.484 -12.815 1.00 0.00 N ATOM 0 H LYS A 21 -13.424 1.516 -6.435 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.394 -1.152 -7.470 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.245 -0.558 -9.607 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.939 -0.110 -9.576 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.457 2.058 -9.932 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.326 2.095 -8.593 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.490 1.607 -9.934 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.439 0.710 -11.104 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.405 3.404 -11.133 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.655 3.489 -11.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.557 3.352 -13.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.635 1.967 -13.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.331 1.885 -13.024 1.00 0.00 H new ATOM 242 N CYS A 22 -10.776 -1.057 -7.372 1.00 0.00 N ATOM 243 CA CYS A 22 -9.408 -1.091 -6.872 1.00 0.00 C ATOM 244 C CYS A 22 -8.410 -0.752 -7.971 1.00 0.00 C ATOM 245 O CYS A 22 -8.533 -1.213 -9.106 1.00 0.00 O ATOM 246 CB CYS A 22 -9.082 -2.466 -6.289 1.00 0.00 C ATOM 247 SG CYS A 22 -8.044 -2.414 -4.791 1.00 0.00 S ATOM 0 H CYS A 22 -11.029 -1.844 -7.970 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.327 -0.340 -6.086 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.014 -2.979 -6.054 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -8.574 -3.060 -7.049 1.00 0.00 H new ATOM 252 N MET A 23 -7.417 0.049 -7.615 1.00 0.00 N ATOM 253 CA MET A 23 -6.381 0.455 -8.544 1.00 0.00 C ATOM 254 C MET A 23 -5.017 0.258 -7.878 1.00 0.00 C ATOM 255 O MET A 23 -4.941 0.082 -6.665 1.00 0.00 O ATOM 256 CB MET A 23 -6.623 1.912 -8.973 1.00 0.00 C ATOM 257 CG MET A 23 -5.389 2.792 -8.995 1.00 0.00 C ATOM 258 SD MET A 23 -4.585 2.817 -10.607 1.00 0.00 S ATOM 259 CE MET A 23 -5.712 3.859 -11.531 1.00 0.00 C ATOM 0 H MET A 23 -7.309 0.433 -6.676 1.00 0.00 H new ATOM 0 HA MET A 23 -6.403 -0.155 -9.447 1.00 0.00 H new ATOM 0 HB2 MET A 23 -7.067 1.912 -9.968 1.00 0.00 H new ATOM 0 HB3 MET A 23 -7.354 2.356 -8.298 1.00 0.00 H new ATOM 0 HG2 MET A 23 -5.667 3.808 -8.716 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.681 2.438 -8.245 1.00 0.00 H new ATOM 0 HE1 MET A 23 -5.225 4.203 -12.443 1.00 0.00 H new ATOM 0 HE2 MET A 23 -6.605 3.290 -11.789 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.993 4.719 -10.924 1.00 0.00 H new ATOM 269 N GLU A 24 -3.949 0.262 -8.667 1.00 0.00 N ATOM 270 CA GLU A 24 -2.614 0.054 -8.123 1.00 0.00 C ATOM 271 C GLU A 24 -2.108 1.254 -7.343 1.00 0.00 C ATOM 272 O GLU A 24 -2.602 2.374 -7.483 1.00 0.00 O ATOM 273 CB GLU A 24 -1.615 -0.254 -9.234 1.00 0.00 C ATOM 274 CG GLU A 24 -1.443 0.885 -10.213 1.00 0.00 C ATOM 275 CD GLU A 24 -0.887 0.434 -11.550 1.00 0.00 C ATOM 276 OE1 GLU A 24 -1.563 -0.363 -12.236 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.223 0.877 -11.911 1.00 0.00 O ATOM 0 H GLU A 24 -3.981 0.406 -9.676 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.697 -0.793 -7.442 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.649 -0.491 -8.789 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.944 -1.142 -9.774 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.406 1.371 -10.371 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.776 1.631 -9.781 1.00 0.00 H new ATOM 284 N CYS A 25 -1.098 0.989 -6.528 1.00 0.00 N ATOM 285 CA CYS A 25 -0.467 2.015 -5.707 1.00 0.00 C ATOM 286 C CYS A 25 0.604 2.735 -6.505 1.00 0.00 C ATOM 287 O CYS A 25 0.860 3.920 -6.293 1.00 0.00 O ATOM 288 CB CYS A 25 0.139 1.392 -4.447 1.00 0.00 C ATOM 289 SG CYS A 25 0.810 2.585 -3.247 1.00 0.00 S ATOM 0 H CYS A 25 -0.693 0.060 -6.416 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.226 2.737 -5.405 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.625 0.793 -3.952 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.936 0.710 -4.744 1.00 0.00 H new ATOM 294 N SER A 26 1.208 2.022 -7.451 1.00 0.00 N ATOM 295 CA SER A 26 2.225 2.612 -8.304 1.00 0.00 C ATOM 296 C SER A 26 1.662 3.860 -8.974 1.00 0.00 C ATOM 297 O SER A 26 2.406 4.756 -9.374 1.00 0.00 O ATOM 298 CB SER A 26 2.692 1.610 -9.360 1.00 0.00 C ATOM 299 OG SER A 26 1.667 0.681 -9.670 1.00 0.00 O ATOM 0 H SER A 26 1.010 1.040 -7.643 1.00 0.00 H new ATOM 0 HA SER A 26 3.085 2.885 -7.693 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.991 2.142 -10.263 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.572 1.078 -8.997 1.00 0.00 H new ATOM 0 HG SER A 26 1.476 0.713 -10.631 1.00 0.00 H new ATOM 305 N VAL A 27 0.333 3.913 -9.080 1.00 0.00 N ATOM 306 CA VAL A 27 -0.339 5.053 -9.685 1.00 0.00 C ATOM 307 C VAL A 27 -0.337 6.253 -8.738 1.00 0.00 C ATOM 308 O VAL A 27 -0.467 7.398 -9.171 1.00 0.00 O ATOM 309 CB VAL A 27 -1.791 4.702 -10.090 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.692 5.932 -10.073 1.00 0.00 C ATOM 311 CG2 VAL A 27 -1.813 4.045 -11.462 1.00 0.00 C ATOM 0 H VAL A 27 -0.294 3.178 -8.754 1.00 0.00 H new ATOM 0 HA VAL A 27 0.215 5.316 -10.587 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.180 3.998 -9.354 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.703 5.646 -10.363 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.708 6.357 -9.069 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.309 6.673 -10.775 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.841 3.804 -11.733 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.394 4.729 -12.200 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.220 3.131 -11.437 1.00 0.00 H new ATOM 321 N CYS A 28 -0.190 5.981 -7.445 1.00 0.00 N ATOM 322 CA CYS A 28 -0.172 7.035 -6.435 1.00 0.00 C ATOM 323 C CYS A 28 0.906 8.068 -6.744 1.00 0.00 C ATOM 324 O CYS A 28 1.802 7.824 -7.553 1.00 0.00 O ATOM 325 CB CYS A 28 0.063 6.434 -5.047 1.00 0.00 C ATOM 326 SG CYS A 28 -0.547 7.467 -3.674 1.00 0.00 S ATOM 0 H CYS A 28 -0.081 5.038 -7.071 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.141 7.534 -6.449 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.423 5.460 -4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.131 6.264 -4.913 1.00 0.00 H new ATOM 331 N LYS A 29 0.814 9.226 -6.095 1.00 0.00 N ATOM 332 CA LYS A 29 1.782 10.297 -6.302 1.00 0.00 C ATOM 333 C LYS A 29 1.771 10.768 -7.752 1.00 0.00 C ATOM 334 O LYS A 29 2.571 10.312 -8.569 1.00 0.00 O ATOM 335 CB LYS A 29 3.186 9.828 -5.917 1.00 0.00 C ATOM 336 CG LYS A 29 3.333 9.498 -4.440 1.00 0.00 C ATOM 337 CD LYS A 29 4.068 10.599 -3.692 1.00 0.00 C ATOM 338 CE LYS A 29 3.101 11.520 -2.966 1.00 0.00 C ATOM 339 NZ LYS A 29 3.592 12.925 -2.931 1.00 0.00 N ATOM 0 H LYS A 29 0.079 9.446 -5.422 1.00 0.00 H new ATOM 0 HA LYS A 29 1.499 11.135 -5.664 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.439 8.946 -6.505 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.904 10.604 -6.181 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.347 9.353 -3.999 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.873 8.558 -4.328 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.758 10.155 -2.974 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.668 11.179 -4.393 1.00 0.00 H new ATOM 0 HE2 LYS A 29 2.129 11.487 -3.459 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.954 11.161 -1.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.904 13.521 -2.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 4.507 12.961 -2.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.708 13.276 -3.903 1.00 0.00 H new ATOM 353 N ASN A 30 0.859 11.683 -8.065 1.00 0.00 N ATOM 354 CA ASN A 30 0.744 12.216 -9.417 1.00 0.00 C ATOM 355 C ASN A 30 0.612 13.736 -9.393 1.00 0.00 C ATOM 356 O ASN A 30 1.377 14.446 -10.044 1.00 0.00 O ATOM 357 CB ASN A 30 -0.459 11.595 -10.132 1.00 0.00 C ATOM 358 CG ASN A 30 -0.090 11.011 -11.483 1.00 0.00 C ATOM 359 OD1 ASN A 30 0.999 11.254 -12.000 1.00 0.00 O ATOM 360 ND2 ASN A 30 -1.001 10.237 -12.060 1.00 0.00 N ATOM 0 H ASN A 30 0.189 12.070 -7.401 1.00 0.00 H new ATOM 0 HA ASN A 30 1.652 11.959 -9.962 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -0.887 10.812 -9.505 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -1.230 12.353 -10.265 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.811 9.816 -12.970 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.891 10.063 -11.594 1.00 0.00 H new ATOM 367 N SER A 31 -0.365 14.227 -8.637 1.00 0.00 N ATOM 368 CA SER A 31 -0.599 15.663 -8.528 1.00 0.00 C ATOM 369 C SER A 31 -1.708 15.957 -7.523 1.00 0.00 C ATOM 370 O SER A 31 -1.564 16.822 -6.660 1.00 0.00 O ATOM 371 CB SER A 31 -0.964 16.247 -9.894 1.00 0.00 C ATOM 372 OG SER A 31 0.198 16.592 -10.629 1.00 0.00 O ATOM 0 H SER A 31 -1.007 13.652 -8.091 1.00 0.00 H new ATOM 0 HA SER A 31 0.320 16.131 -8.176 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.552 15.523 -10.457 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.589 17.130 -9.760 1.00 0.00 H new ATOM 0 HG SER A 31 0.858 15.871 -10.555 1.00 0.00 H new ATOM 378 N GLU A 32 -2.814 15.231 -7.644 1.00 0.00 N ATOM 379 CA GLU A 32 -3.949 15.413 -6.746 1.00 0.00 C ATOM 380 C GLU A 32 -3.814 14.529 -5.511 1.00 0.00 C ATOM 381 O GLU A 32 -2.808 13.839 -5.336 1.00 0.00 O ATOM 382 CB GLU A 32 -5.257 15.092 -7.474 1.00 0.00 C ATOM 383 CG GLU A 32 -5.369 13.642 -7.914 1.00 0.00 C ATOM 384 CD GLU A 32 -6.587 13.388 -8.780 1.00 0.00 C ATOM 385 OE1 GLU A 32 -7.708 13.721 -8.340 1.00 0.00 O ATOM 386 OE2 GLU A 32 -6.421 12.856 -9.897 1.00 0.00 O ATOM 0 H GLU A 32 -2.949 14.512 -8.354 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.963 16.455 -6.426 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -6.095 15.330 -6.819 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.343 15.736 -8.349 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.471 13.363 -8.466 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.414 13.001 -7.033 1.00 0.00 H new ATOM 393 N LYS A 33 -4.831 14.555 -4.656 1.00 0.00 N ATOM 394 CA LYS A 33 -4.824 13.757 -3.436 1.00 0.00 C ATOM 395 C LYS A 33 -5.804 12.593 -3.543 1.00 0.00 C ATOM 396 O LYS A 33 -6.982 12.727 -3.211 1.00 0.00 O ATOM 397 CB LYS A 33 -5.180 14.629 -2.230 1.00 0.00 C ATOM 398 CG LYS A 33 -3.971 15.255 -1.554 1.00 0.00 C ATOM 399 CD LYS A 33 -3.648 14.569 -0.235 1.00 0.00 C ATOM 400 CE LYS A 33 -2.464 13.626 -0.372 1.00 0.00 C ATOM 401 NZ LYS A 33 -2.126 12.969 0.921 1.00 0.00 N ATOM 0 H LYS A 33 -5.670 15.120 -4.786 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.821 13.353 -3.300 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.856 15.421 -2.552 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.720 14.024 -1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.109 15.192 -2.218 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.160 16.314 -1.377 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.430 15.321 0.523 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.520 14.013 0.110 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.691 12.864 -1.118 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.598 14.180 -0.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.314 12.334 0.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.885 13.694 1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.943 12.419 1.255 1.00 0.00 H new ATOM 415 N SER A 34 -5.310 11.448 -4.006 1.00 0.00 N ATOM 416 CA SER A 34 -6.142 10.261 -4.154 1.00 0.00 C ATOM 417 C SER A 34 -6.733 9.842 -2.813 1.00 0.00 C ATOM 418 O SER A 34 -6.036 9.810 -1.798 1.00 0.00 O ATOM 419 CB SER A 34 -5.325 9.113 -4.745 1.00 0.00 C ATOM 420 OG SER A 34 -4.240 9.602 -5.516 1.00 0.00 O ATOM 0 H SER A 34 -4.337 11.319 -4.285 1.00 0.00 H new ATOM 0 HA SER A 34 -6.961 10.502 -4.832 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.948 8.480 -3.942 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.966 8.490 -5.368 1.00 0.00 H new ATOM 0 HG SER A 34 -3.424 9.114 -5.279 1.00 0.00 H new ATOM 426 N ASP A 35 -8.023 9.525 -2.814 1.00 0.00 N ATOM 427 CA ASP A 35 -8.709 9.110 -1.595 1.00 0.00 C ATOM 428 C ASP A 35 -8.433 7.643 -1.273 1.00 0.00 C ATOM 429 O ASP A 35 -8.692 7.187 -0.159 1.00 0.00 O ATOM 430 CB ASP A 35 -10.217 9.334 -1.733 1.00 0.00 C ATOM 431 CG ASP A 35 -10.854 9.787 -0.434 1.00 0.00 C ATOM 432 OD1 ASP A 35 -10.633 10.950 -0.038 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.574 8.977 0.187 1.00 0.00 O ATOM 0 H ASP A 35 -8.615 9.547 -3.644 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.326 9.718 -0.775 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.402 10.081 -2.505 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.690 8.410 -2.064 1.00 0.00 H new ATOM 438 N PHE A 36 -7.923 6.902 -2.254 1.00 0.00 N ATOM 439 CA PHE A 36 -7.635 5.486 -2.064 1.00 0.00 C ATOM 440 C PHE A 36 -6.168 5.232 -1.763 1.00 0.00 C ATOM 441 O PHE A 36 -5.804 4.144 -1.319 1.00 0.00 O ATOM 442 CB PHE A 36 -8.098 4.687 -3.289 1.00 0.00 C ATOM 443 CG PHE A 36 -7.058 4.503 -4.365 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.125 5.491 -4.645 1.00 0.00 C ATOM 445 CD2 PHE A 36 -7.012 3.322 -5.088 1.00 0.00 C ATOM 446 CE1 PHE A 36 -5.166 5.299 -5.624 1.00 0.00 C ATOM 447 CE2 PHE A 36 -6.059 3.128 -6.066 1.00 0.00 C ATOM 448 CZ PHE A 36 -5.134 4.115 -6.334 1.00 0.00 C ATOM 0 H PHE A 36 -7.702 7.258 -3.184 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.192 5.147 -1.191 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.432 3.704 -2.957 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.963 5.188 -3.724 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.147 6.419 -4.093 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.732 2.543 -4.883 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.443 6.074 -5.833 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.037 2.203 -6.622 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.386 3.962 -7.098 1.00 0.00 H new ATOM 458 N CYS A 37 -5.325 6.234 -1.963 1.00 0.00 N ATOM 459 CA CYS A 37 -3.912 6.074 -1.671 1.00 0.00 C ATOM 460 C CYS A 37 -3.697 5.768 -0.192 1.00 0.00 C ATOM 461 O CYS A 37 -2.565 5.564 0.249 1.00 0.00 O ATOM 462 CB CYS A 37 -3.129 7.322 -2.078 1.00 0.00 C ATOM 463 SG CYS A 37 -2.566 7.313 -3.811 1.00 0.00 S ATOM 0 H CYS A 37 -5.590 7.152 -2.321 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.540 5.231 -2.254 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.754 8.200 -1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.262 7.423 -1.426 1.00 0.00 H new ATOM 468 N GLN A 38 -4.790 5.706 0.567 1.00 0.00 N ATOM 469 CA GLN A 38 -4.710 5.390 1.979 1.00 0.00 C ATOM 470 C GLN A 38 -4.857 3.889 2.175 1.00 0.00 C ATOM 471 O GLN A 38 -4.581 3.359 3.250 1.00 0.00 O ATOM 472 CB GLN A 38 -5.796 6.130 2.766 1.00 0.00 C ATOM 473 CG GLN A 38 -6.471 7.250 1.992 1.00 0.00 C ATOM 474 CD GLN A 38 -5.511 8.365 1.623 1.00 0.00 C ATOM 475 OE1 GLN A 38 -5.044 9.108 2.485 1.00 0.00 O ATOM 476 NE2 GLN A 38 -5.214 8.487 0.334 1.00 0.00 N ATOM 0 H GLN A 38 -5.736 5.871 0.222 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.738 5.713 2.353 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.554 5.413 3.080 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.354 6.544 3.672 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.915 6.843 1.084 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.286 7.660 2.589 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -5.625 7.848 -0.347 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.575 9.220 0.025 1.00 0.00 H new ATOM 485 N ASN A 39 -5.280 3.206 1.114 1.00 0.00 N ATOM 486 CA ASN A 39 -5.447 1.761 1.163 1.00 0.00 C ATOM 487 C ASN A 39 -4.096 1.080 1.004 1.00 0.00 C ATOM 488 O ASN A 39 -3.781 0.112 1.696 1.00 0.00 O ATOM 489 CB ASN A 39 -6.412 1.301 0.071 1.00 0.00 C ATOM 490 CG ASN A 39 -6.890 -0.122 0.282 1.00 0.00 C ATOM 491 OD1 ASN A 39 -6.155 -1.079 0.039 1.00 0.00 O ATOM 492 ND2 ASN A 39 -8.129 -0.267 0.737 1.00 0.00 N ATOM 0 H ASN A 39 -5.512 3.630 0.216 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.868 1.484 2.130 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.272 1.970 0.045 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.921 1.376 -0.899 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.507 -1.200 0.899 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.703 0.555 0.925 1.00 0.00 H new ATOM 499 N CYS A 40 -3.300 1.619 0.093 1.00 0.00 N ATOM 500 CA CYS A 40 -1.959 1.115 -0.184 1.00 0.00 C ATOM 501 C CYS A 40 -1.204 0.796 1.110 1.00 0.00 C ATOM 502 O CYS A 40 -0.754 -0.334 1.304 1.00 0.00 O ATOM 503 CB CYS A 40 -1.193 2.144 -1.026 1.00 0.00 C ATOM 504 SG CYS A 40 0.511 1.669 -1.458 1.00 0.00 S ATOM 0 H CYS A 40 -3.565 2.421 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.043 0.184 -0.744 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.749 2.324 -1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.164 3.088 -0.481 1.00 0.00 H new ATOM 509 N PRO A 41 -1.058 1.777 2.022 1.00 0.00 N ATOM 510 CA PRO A 41 -0.360 1.560 3.294 1.00 0.00 C ATOM 511 C PRO A 41 -1.076 0.531 4.172 1.00 0.00 C ATOM 512 O PRO A 41 -0.713 -0.645 4.181 1.00 0.00 O ATOM 513 CB PRO A 41 -0.364 2.944 3.956 1.00 0.00 C ATOM 514 CG PRO A 41 -1.474 3.688 3.298 1.00 0.00 C ATOM 515 CD PRO A 41 -1.559 3.157 1.896 1.00 0.00 C ATOM 0 HA PRO A 41 0.643 1.160 3.148 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.525 2.866 5.031 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.590 3.452 3.813 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.413 3.536 3.830 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.278 4.760 3.297 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.581 3.180 1.519 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.952 3.744 1.207 1.00 0.00 H new ATOM 523 N SER A 42 -2.100 0.976 4.904 1.00 0.00 N ATOM 524 CA SER A 42 -2.869 0.092 5.778 1.00 0.00 C ATOM 525 C SER A 42 -1.954 -0.786 6.629 1.00 0.00 C ATOM 526 O SER A 42 -0.738 -0.597 6.649 1.00 0.00 O ATOM 527 CB SER A 42 -3.808 -0.786 4.947 1.00 0.00 C ATOM 528 OG SER A 42 -4.609 0.000 4.081 1.00 0.00 O ATOM 0 H SER A 42 -2.415 1.946 4.907 1.00 0.00 H new ATOM 0 HA SER A 42 -3.458 0.717 6.449 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.224 -1.496 4.362 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.448 -1.369 5.610 1.00 0.00 H new ATOM 0 HG SER A 42 -4.075 0.286 3.311 1.00 0.00 H new ATOM 534 N LYS A 43 -2.551 -1.745 7.330 1.00 0.00 N ATOM 535 CA LYS A 43 -1.793 -2.653 8.180 1.00 0.00 C ATOM 536 C LYS A 43 -1.135 -3.749 7.348 1.00 0.00 C ATOM 537 O LYS A 43 -1.739 -4.280 6.415 1.00 0.00 O ATOM 538 CB LYS A 43 -2.707 -3.276 9.240 1.00 0.00 C ATOM 539 CG LYS A 43 -2.121 -3.246 10.643 1.00 0.00 C ATOM 540 CD LYS A 43 -2.261 -4.591 11.339 1.00 0.00 C ATOM 541 CE LYS A 43 -0.957 -5.370 11.312 1.00 0.00 C ATOM 542 NZ LYS A 43 -1.124 -6.752 11.843 1.00 0.00 N ATOM 0 H LYS A 43 -3.557 -1.912 7.325 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.011 -2.081 8.679 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.660 -2.747 9.242 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.917 -4.310 8.965 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.068 -2.970 10.592 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.623 -2.478 11.231 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.573 -4.437 12.372 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.044 -5.173 10.854 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.583 -5.417 10.289 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.207 -4.843 11.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -0.212 -7.250 11.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -1.456 -6.708 12.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.821 -7.264 11.265 1.00 0.00 H new ATOM 556 N THR A 44 0.105 -4.081 7.690 1.00 0.00 N ATOM 557 CA THR A 44 0.843 -5.114 6.971 1.00 0.00 C ATOM 558 C THR A 44 0.092 -6.442 6.999 1.00 0.00 C ATOM 559 O THR A 44 -0.479 -6.823 8.021 1.00 0.00 O ATOM 560 CB THR A 44 2.235 -5.290 7.578 1.00 0.00 C ATOM 561 OG1 THR A 44 2.981 -6.250 6.850 1.00 0.00 O ATOM 562 CG2 THR A 44 2.207 -5.730 9.025 1.00 0.00 C ATOM 0 H THR A 44 0.620 -3.651 8.459 1.00 0.00 H new ATOM 0 HA THR A 44 0.943 -4.797 5.933 1.00 0.00 H new ATOM 0 HB THR A 44 2.700 -4.305 7.525 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.938 -6.096 6.992 1.00 0.00 H new ATOM 0 HG21 THR A 44 3.228 -5.836 9.393 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.681 -4.985 9.622 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.692 -6.687 9.104 1.00 0.00 H new ATOM 570 N GLU A 45 0.095 -7.140 5.869 1.00 0.00 N ATOM 571 CA GLU A 45 -0.586 -8.425 5.764 1.00 0.00 C ATOM 572 C GLU A 45 0.395 -9.577 5.951 1.00 0.00 C ATOM 573 O GLU A 45 0.398 -10.537 5.180 1.00 0.00 O ATOM 574 CB GLU A 45 -1.287 -8.545 4.408 1.00 0.00 C ATOM 575 CG GLU A 45 -2.686 -9.135 4.500 1.00 0.00 C ATOM 576 CD GLU A 45 -2.698 -10.637 4.295 1.00 0.00 C ATOM 577 OE1 GLU A 45 -1.751 -11.159 3.670 1.00 0.00 O ATOM 578 OE2 GLU A 45 -3.655 -11.291 4.759 1.00 0.00 O ATOM 0 H GLU A 45 0.561 -6.838 5.013 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.334 -8.479 6.555 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -1.347 -7.558 3.950 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.682 -9.166 3.748 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.112 -8.901 5.476 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.325 -8.665 3.753 1.00 0.00 H new ATOM 585 N GLN A 46 1.230 -9.473 6.981 1.00 0.00 N ATOM 586 CA GLN A 46 2.219 -10.499 7.276 1.00 0.00 C ATOM 587 C GLN A 46 1.855 -11.256 8.555 1.00 0.00 C ATOM 588 O GLN A 46 2.197 -10.827 9.656 1.00 0.00 O ATOM 589 CB GLN A 46 3.601 -9.863 7.418 1.00 0.00 C ATOM 590 CG GLN A 46 3.685 -8.823 8.526 1.00 0.00 C ATOM 591 CD GLN A 46 4.758 -9.140 9.550 1.00 0.00 C ATOM 592 OE1 GLN A 46 5.307 -10.240 9.572 1.00 0.00 O ATOM 593 NE2 GLN A 46 5.061 -8.172 10.408 1.00 0.00 N ATOM 0 H GLN A 46 1.239 -8.684 7.627 1.00 0.00 H new ATOM 0 HA GLN A 46 2.234 -11.211 6.451 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.334 -10.647 7.611 1.00 0.00 H new ATOM 0 HB3 GLN A 46 3.875 -9.396 6.472 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.886 -7.846 8.086 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.720 -8.754 9.027 1.00 0.00 H new ATOM 0 HE21 GLN A 46 4.581 -7.274 10.354 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.774 -8.327 11.121 1.00 0.00 H new ATOM 602 N PRO A 47 1.150 -12.395 8.425 1.00 0.00 N ATOM 603 CA PRO A 47 0.738 -13.206 9.577 1.00 0.00 C ATOM 604 C PRO A 47 1.920 -13.620 10.447 1.00 0.00 C ATOM 605 O PRO A 47 2.471 -14.709 10.284 1.00 0.00 O ATOM 606 CB PRO A 47 0.087 -14.437 8.942 1.00 0.00 C ATOM 607 CG PRO A 47 -0.326 -13.993 7.582 1.00 0.00 C ATOM 608 CD PRO A 47 0.695 -12.979 7.151 1.00 0.00 C ATOM 0 HA PRO A 47 0.073 -12.654 10.241 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.787 -15.271 8.890 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -0.770 -14.776 9.524 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -0.357 -14.834 6.889 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -1.325 -13.558 7.600 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.516 -13.442 6.605 1.00 0.00 H new ATOM 0 HD3 PRO A 47 0.261 -12.225 6.495 1.00 0.00 H new ATOM 616 N ASP A 48 2.303 -12.748 11.374 1.00 0.00 N ATOM 617 CA ASP A 48 3.418 -13.024 12.273 1.00 0.00 C ATOM 618 C ASP A 48 4.682 -13.371 11.488 1.00 0.00 C ATOM 619 O ASP A 48 5.436 -14.266 11.870 1.00 0.00 O ATOM 620 CB ASP A 48 3.061 -14.171 13.220 1.00 0.00 C ATOM 621 CG ASP A 48 3.939 -14.195 14.456 1.00 0.00 C ATOM 622 OD1 ASP A 48 4.610 -13.179 14.730 1.00 0.00 O ATOM 623 OD2 ASP A 48 3.955 -15.233 15.152 1.00 0.00 O ATOM 0 H ASP A 48 1.857 -11.843 11.522 1.00 0.00 H new ATOM 0 HA ASP A 48 3.613 -12.124 12.857 1.00 0.00 H new ATOM 0 HB2 ASP A 48 2.017 -14.079 13.521 1.00 0.00 H new ATOM 0 HB3 ASP A 48 3.158 -15.119 12.691 1.00 0.00 H new ATOM 628 N PHE A 49 4.905 -12.657 10.391 1.00 0.00 N ATOM 629 CA PHE A 49 6.076 -12.889 9.553 1.00 0.00 C ATOM 630 C PHE A 49 6.059 -14.301 8.970 1.00 0.00 C ATOM 631 O PHE A 49 6.503 -15.251 9.615 1.00 0.00 O ATOM 632 CB PHE A 49 7.358 -12.676 10.360 1.00 0.00 C ATOM 633 CG PHE A 49 8.526 -12.232 9.526 1.00 0.00 C ATOM 634 CD1 PHE A 49 9.129 -13.104 8.634 1.00 0.00 C ATOM 635 CD2 PHE A 49 9.020 -10.942 9.633 1.00 0.00 C ATOM 636 CE1 PHE A 49 10.203 -12.699 7.865 1.00 0.00 C ATOM 637 CE2 PHE A 49 10.094 -10.530 8.866 1.00 0.00 C ATOM 638 CZ PHE A 49 10.686 -11.410 7.981 1.00 0.00 C ATOM 0 H PHE A 49 4.291 -11.913 10.061 1.00 0.00 H new ATOM 0 HA PHE A 49 6.049 -12.174 8.730 1.00 0.00 H new ATOM 0 HB2 PHE A 49 7.171 -11.932 11.134 1.00 0.00 H new ATOM 0 HB3 PHE A 49 7.617 -13.605 10.867 1.00 0.00 H new ATOM 0 HD1 PHE A 49 8.755 -14.113 8.539 1.00 0.00 H new ATOM 0 HD2 PHE A 49 8.561 -10.250 10.324 1.00 0.00 H new ATOM 0 HE1 PHE A 49 10.664 -13.389 7.174 1.00 0.00 H new ATOM 0 HE2 PHE A 49 10.470 -9.522 8.959 1.00 0.00 H new ATOM 0 HZ PHE A 49 11.525 -11.091 7.381 1.00 0.00 H new ATOM 648 N PRO A 50 5.542 -14.460 7.738 1.00 0.00 N ATOM 649 CA PRO A 50 5.471 -15.767 7.077 1.00 0.00 C ATOM 650 C PRO A 50 6.850 -16.300 6.704 1.00 0.00 C ATOM 651 O PRO A 50 7.643 -15.607 6.066 1.00 0.00 O ATOM 652 CB PRO A 50 4.645 -15.489 5.819 1.00 0.00 C ATOM 653 CG PRO A 50 4.840 -14.037 5.550 1.00 0.00 C ATOM 654 CD PRO A 50 4.988 -13.384 6.895 1.00 0.00 C ATOM 0 HA PRO A 50 5.036 -16.528 7.725 1.00 0.00 H new ATOM 0 HB2 PRO A 50 4.985 -16.096 4.980 1.00 0.00 H new ATOM 0 HB3 PRO A 50 3.592 -15.724 5.977 1.00 0.00 H new ATOM 0 HG2 PRO A 50 5.724 -13.869 4.935 1.00 0.00 H new ATOM 0 HG3 PRO A 50 3.991 -13.623 5.006 1.00 0.00 H new ATOM 0 HD2 PRO A 50 5.655 -12.523 6.852 1.00 0.00 H new ATOM 0 HD3 PRO A 50 4.031 -13.027 7.276 1.00 0.00 H new ATOM 662 N TRP A 51 7.130 -17.536 7.105 1.00 0.00 N ATOM 663 CA TRP A 51 8.415 -18.162 6.812 1.00 0.00 C ATOM 664 C TRP A 51 8.247 -19.660 6.575 1.00 0.00 C ATOM 665 O TRP A 51 7.285 -20.269 7.043 1.00 0.00 O ATOM 666 CB TRP A 51 9.395 -17.921 7.964 1.00 0.00 C ATOM 667 CG TRP A 51 10.771 -17.530 7.514 1.00 0.00 C ATOM 668 CD1 TRP A 51 11.263 -17.565 6.239 1.00 0.00 C ATOM 669 CD2 TRP A 51 11.835 -17.044 8.341 1.00 0.00 C ATOM 670 NE1 TRP A 51 12.566 -17.132 6.224 1.00 0.00 N ATOM 671 CE2 TRP A 51 12.941 -16.806 7.502 1.00 0.00 C ATOM 672 CE3 TRP A 51 11.960 -16.788 9.709 1.00 0.00 C ATOM 673 CZ2 TRP A 51 14.153 -16.324 7.987 1.00 0.00 C ATOM 674 CZ3 TRP A 51 13.165 -16.309 10.190 1.00 0.00 C ATOM 675 CH2 TRP A 51 14.247 -16.082 9.331 1.00 0.00 C ATOM 0 H TRP A 51 6.485 -18.124 7.633 1.00 0.00 H new ATOM 0 HA TRP A 51 8.815 -17.712 5.903 1.00 0.00 H new ATOM 0 HB2 TRP A 51 8.997 -17.138 8.610 1.00 0.00 H new ATOM 0 HB3 TRP A 51 9.463 -18.827 8.567 1.00 0.00 H new ATOM 0 HD1 TRP A 51 10.708 -17.886 5.370 1.00 0.00 H new ATOM 0 HE1 TRP A 51 13.159 -17.064 5.397 1.00 0.00 H new ATOM 0 HE3 TRP A 51 11.131 -16.961 10.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 14.989 -16.147 7.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 13.273 -16.107 11.245 1.00 0.00 H new ATOM 0 HH2 TRP A 51 15.175 -15.708 9.737 1.00 0.00 H new ATOM 686 N ILE A 52 9.191 -20.247 5.846 1.00 0.00 N ATOM 687 CA ILE A 52 9.147 -21.674 5.549 1.00 0.00 C ATOM 688 C ILE A 52 10.222 -22.429 6.323 1.00 0.00 C ATOM 689 O ILE A 52 11.415 -22.171 6.160 1.00 0.00 O ATOM 690 CB ILE A 52 9.334 -21.942 4.042 1.00 0.00 C ATOM 691 CG1 ILE A 52 8.456 -20.998 3.218 1.00 0.00 C ATOM 692 CG2 ILE A 52 9.009 -23.393 3.718 1.00 0.00 C ATOM 693 CD1 ILE A 52 6.973 -21.174 3.471 1.00 0.00 C ATOM 0 H ILE A 52 9.994 -19.758 5.451 1.00 0.00 H new ATOM 0 HA ILE A 52 8.163 -22.030 5.855 1.00 0.00 H new ATOM 0 HB ILE A 52 10.376 -21.755 3.783 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.735 -19.968 3.442 1.00 0.00 H new ATOM 0 HG13 ILE A 52 8.657 -21.160 2.159 1.00 0.00 H new ATOM 0 HG21 ILE A 52 9.146 -23.567 2.651 1.00 0.00 H new ATOM 0 HG22 ILE A 52 9.673 -24.049 4.280 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.975 -23.604 3.990 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.413 -20.472 2.853 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.680 -22.193 3.220 1.00 0.00 H new ATOM 0 HD13 ILE A 52 6.758 -20.983 4.522 1.00 0.00 H new ATOM 705 N TRP A 53 9.791 -23.363 7.164 1.00 0.00 N ATOM 706 CA TRP A 53 10.716 -24.156 7.965 1.00 0.00 C ATOM 707 C TRP A 53 10.074 -25.474 8.388 1.00 0.00 C ATOM 708 O TRP A 53 9.490 -25.573 9.467 1.00 0.00 O ATOM 709 CB TRP A 53 11.159 -23.371 9.201 1.00 0.00 C ATOM 710 CG TRP A 53 12.321 -23.990 9.914 1.00 0.00 C ATOM 711 CD1 TRP A 53 12.299 -25.100 10.710 1.00 0.00 C ATOM 712 CD2 TRP A 53 13.680 -23.534 9.900 1.00 0.00 C ATOM 713 NE1 TRP A 53 13.559 -25.362 11.189 1.00 0.00 N ATOM 714 CE2 TRP A 53 14.424 -24.415 10.706 1.00 0.00 C ATOM 715 CE3 TRP A 53 14.338 -22.467 9.282 1.00 0.00 C ATOM 716 CZ2 TRP A 53 15.793 -24.261 10.910 1.00 0.00 C ATOM 717 CZ3 TRP A 53 15.697 -22.315 9.485 1.00 0.00 C ATOM 718 CH2 TRP A 53 16.412 -23.208 10.293 1.00 0.00 C ATOM 0 H TRP A 53 8.807 -23.589 7.309 1.00 0.00 H new ATOM 0 HA TRP A 53 11.590 -24.377 7.353 1.00 0.00 H new ATOM 0 HB2 TRP A 53 11.424 -22.357 8.902 1.00 0.00 H new ATOM 0 HB3 TRP A 53 10.319 -23.291 9.891 1.00 0.00 H new ATOM 0 HD1 TRP A 53 11.419 -25.686 10.930 1.00 0.00 H new ATOM 0 HE1 TRP A 53 13.810 -26.136 11.804 1.00 0.00 H new ATOM 0 HE3 TRP A 53 13.795 -21.774 8.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 16.346 -24.948 11.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 16.216 -21.494 9.013 1.00 0.00 H new ATOM 0 HH2 TRP A 53 17.473 -23.063 10.432 1.00 0.00 H new ATOM 729 N VAL A 54 10.184 -26.482 7.530 1.00 0.00 N ATOM 730 CA VAL A 54 9.614 -27.793 7.813 1.00 0.00 C ATOM 731 C VAL A 54 10.624 -28.903 7.544 1.00 0.00 C ATOM 732 O VAL A 54 10.543 -29.951 8.216 1.00 0.00 O ATOM 733 CB VAL A 54 8.350 -28.049 6.970 1.00 0.00 C ATOM 734 CG1 VAL A 54 7.659 -29.328 7.417 1.00 0.00 C ATOM 735 CG2 VAL A 54 7.402 -26.864 7.058 1.00 0.00 C ATOM 0 H VAL A 54 10.663 -26.416 6.632 1.00 0.00 H new ATOM 0 HA VAL A 54 9.346 -27.799 8.869 1.00 0.00 H new ATOM 0 HB VAL A 54 8.648 -28.170 5.929 1.00 0.00 H new ATOM 0 HG11 VAL A 54 6.769 -29.492 6.810 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.340 -30.171 7.297 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.372 -29.240 8.465 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.515 -27.062 6.457 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.109 -26.709 8.096 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.901 -25.970 6.684 1.00 0.00 H new TER 745 VAL A 54