USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 ASN : amide:sc= 0.687 K(o=1.5,f=-3.3) USER MOD Set 1.2: A 45 LYS NZ :NH3+ 163:sc= 0.794 (180deg=0) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 19 SER OG : rot -170:sc= -1.61! USER MOD Single : A 2 THR OG1 : rot -18:sc= 0.306 USER MOD Single : A 9 THR OG1 : rot -157:sc= 1.2 USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.22 (180deg=1.12) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -28:sc= 0.0475 USER MOD Single : A 23 HIS :FLIP no HD1:sc= -0.224 F(o=-0.88,f=-0.22) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.918 K(o=0.92,f=0) USER MOD Single : A 27 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0654) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 40:sc= 1.23 USER MOD Single : A 44 THR OG1 : rot -63:sc= 1.25 USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 9.337 10.149 1.734 1.00 0.00 N ATOM 26 CA THR A 2 8.335 9.199 1.442 1.00 0.00 C ATOM 27 C THR A 2 7.187 9.803 0.685 1.00 0.00 C ATOM 28 O THR A 2 6.626 10.833 1.071 1.00 0.00 O ATOM 29 CB THR A 2 7.858 8.461 2.678 1.00 0.00 C ATOM 30 OG1 THR A 2 7.723 9.379 3.789 1.00 0.00 O ATOM 31 CG2 THR A 2 8.828 7.356 3.012 1.00 0.00 C ATOM 0 HA THR A 2 8.799 8.459 0.791 1.00 0.00 H new ATOM 0 HB THR A 2 6.880 8.022 2.481 1.00 0.00 H new ATOM 0 HG1 THR A 2 8.226 10.199 3.599 1.00 0.00 H new ATOM 0 HG21 THR A 2 8.484 6.826 3.900 1.00 0.00 H new ATOM 0 HG22 THR A 2 8.889 6.660 2.175 1.00 0.00 H new ATOM 0 HG23 THR A 2 9.813 7.782 3.202 1.00 0.00 H new ATOM 39 N CYS A 3 6.876 9.187 -0.387 1.00 0.00 N ATOM 40 CA CYS A 3 5.805 9.575 -1.217 1.00 0.00 C ATOM 41 C CYS A 3 4.739 8.510 -1.104 1.00 0.00 C ATOM 42 O CYS A 3 4.973 7.348 -1.426 1.00 0.00 O ATOM 43 CB CYS A 3 6.314 9.733 -2.659 1.00 0.00 C ATOM 44 SG CYS A 3 7.307 8.316 -3.253 1.00 0.00 S ATOM 0 H CYS A 3 7.379 8.367 -0.725 1.00 0.00 H new ATOM 0 HA CYS A 3 5.383 10.534 -0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.460 9.869 -3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.916 10.639 -2.724 1.00 0.00 H new ATOM 49 N GLU A 4 3.615 8.851 -0.567 1.00 0.00 N ATOM 50 CA GLU A 4 2.584 7.879 -0.430 1.00 0.00 C ATOM 51 C GLU A 4 1.738 7.932 -1.689 1.00 0.00 C ATOM 52 O GLU A 4 1.045 8.912 -1.956 1.00 0.00 O ATOM 53 CB GLU A 4 1.812 8.101 0.861 1.00 0.00 C ATOM 54 CG GLU A 4 1.085 6.871 1.349 1.00 0.00 C ATOM 55 CD GLU A 4 0.783 6.937 2.817 1.00 0.00 C ATOM 56 OE1 GLU A 4 -0.350 7.267 3.197 1.00 0.00 O ATOM 57 OE2 GLU A 4 1.702 6.681 3.628 1.00 0.00 O ATOM 0 H GLU A 4 3.389 9.783 -0.220 1.00 0.00 H new ATOM 0 HA GLU A 4 2.983 6.869 -0.340 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.503 8.436 1.635 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.090 8.904 0.710 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.154 6.756 0.793 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.690 5.988 1.143 1.00 0.00 H new ATOM 64 N ASN A 5 1.848 6.892 -2.469 1.00 0.00 N ATOM 65 CA ASN A 5 1.328 6.845 -3.827 1.00 0.00 C ATOM 66 C ASN A 5 0.473 5.602 -4.041 1.00 0.00 C ATOM 67 O ASN A 5 0.713 4.567 -3.407 1.00 0.00 O ATOM 68 CB ASN A 5 2.547 6.867 -4.784 1.00 0.00 C ATOM 69 CG ASN A 5 2.247 6.582 -6.246 1.00 0.00 C ATOM 70 OD1 ASN A 5 2.294 5.431 -6.688 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.992 7.601 -7.007 1.00 0.00 N ATOM 0 H ASN A 5 2.310 6.030 -2.181 1.00 0.00 H new ATOM 0 HA ASN A 5 0.680 7.700 -4.022 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.022 7.846 -4.714 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.274 6.135 -4.433 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.823 7.464 -8.003 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.961 8.540 -6.609 1.00 0.00 H new ATOM 78 N LEU A 6 -0.532 5.721 -4.902 1.00 0.00 N ATOM 79 CA LEU A 6 -1.440 4.624 -5.229 1.00 0.00 C ATOM 80 C LEU A 6 -0.732 3.388 -5.724 1.00 0.00 C ATOM 81 O LEU A 6 0.247 3.457 -6.477 1.00 0.00 O ATOM 82 CB LEU A 6 -2.475 5.032 -6.277 1.00 0.00 C ATOM 83 CG LEU A 6 -3.665 5.848 -5.808 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.499 6.247 -7.000 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.515 5.026 -4.858 1.00 0.00 C ATOM 0 H LEU A 6 -0.742 6.588 -5.397 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.934 4.388 -4.286 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.962 5.601 -7.052 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.854 4.124 -6.746 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.306 6.738 -5.292 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.355 6.833 -6.665 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.895 6.844 -7.683 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.851 5.352 -7.514 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.367 5.619 -4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.872 4.132 -5.370 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.917 4.735 -3.994 1.00 0.00 H new ATOM 97 N ALA A 7 -1.229 2.277 -5.289 1.00 0.00 N ATOM 98 CA ALA A 7 -0.766 1.005 -5.722 1.00 0.00 C ATOM 99 C ALA A 7 -1.641 0.545 -6.880 1.00 0.00 C ATOM 100 O ALA A 7 -2.802 0.190 -6.680 1.00 0.00 O ATOM 101 CB ALA A 7 -0.851 0.020 -4.570 1.00 0.00 C ATOM 0 H ALA A 7 -1.986 2.230 -4.607 1.00 0.00 H new ATOM 0 HA ALA A 7 0.272 1.066 -6.051 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.496 -0.957 -4.899 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.232 0.371 -3.744 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.886 -0.063 -4.238 1.00 0.00 H new ATOM 107 N ASP A 8 -1.124 0.622 -8.087 1.00 0.00 N ATOM 108 CA ASP A 8 -1.873 0.160 -9.261 1.00 0.00 C ATOM 109 C ASP A 8 -1.759 -1.341 -9.371 1.00 0.00 C ATOM 110 O ASP A 8 -2.658 -2.022 -9.870 1.00 0.00 O ATOM 111 CB ASP A 8 -1.383 0.828 -10.556 1.00 0.00 C ATOM 112 CG ASP A 8 -2.123 0.324 -11.789 1.00 0.00 C ATOM 113 OD1 ASP A 8 -1.530 -0.410 -12.603 1.00 0.00 O ATOM 114 OD2 ASP A 8 -3.328 0.632 -11.953 1.00 0.00 O ATOM 0 H ASP A 8 -0.197 0.995 -8.292 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.917 0.443 -9.128 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.511 1.907 -10.475 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.316 0.642 -10.676 1.00 0.00 H new ATOM 119 N THR A 9 -0.683 -1.848 -8.845 1.00 0.00 N ATOM 120 CA THR A 9 -0.395 -3.246 -8.828 1.00 0.00 C ATOM 121 C THR A 9 -1.353 -3.970 -7.894 1.00 0.00 C ATOM 122 O THR A 9 -1.828 -5.082 -8.191 1.00 0.00 O ATOM 123 CB THR A 9 1.025 -3.403 -8.363 1.00 0.00 C ATOM 124 OG1 THR A 9 1.344 -2.253 -7.541 1.00 0.00 O ATOM 125 CG2 THR A 9 1.978 -3.499 -9.543 1.00 0.00 C ATOM 0 H THR A 9 0.039 -1.279 -8.403 1.00 0.00 H new ATOM 0 HA THR A 9 -0.519 -3.680 -9.820 1.00 0.00 H new ATOM 0 HB THR A 9 1.133 -4.324 -7.791 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.315 -2.119 -7.529 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.999 -3.612 -9.178 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.714 -4.362 -10.155 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.906 -2.592 -10.144 1.00 0.00 H new ATOM 133 N TYR A 10 -1.665 -3.341 -6.782 1.00 0.00 N ATOM 134 CA TYR A 10 -2.669 -3.859 -5.908 1.00 0.00 C ATOM 135 C TYR A 10 -4.009 -3.327 -6.385 1.00 0.00 C ATOM 136 O TYR A 10 -4.516 -2.309 -5.910 1.00 0.00 O ATOM 137 CB TYR A 10 -2.411 -3.504 -4.435 1.00 0.00 C ATOM 138 CG TYR A 10 -3.389 -4.156 -3.481 1.00 0.00 C ATOM 139 CD1 TYR A 10 -3.288 -5.501 -3.181 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.408 -3.433 -2.891 1.00 0.00 C ATOM 141 CE1 TYR A 10 -4.175 -6.109 -2.326 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.297 -4.028 -2.029 1.00 0.00 C ATOM 143 CZ TYR A 10 -5.177 -5.369 -1.752 1.00 0.00 C ATOM 144 OH TYR A 10 -6.066 -5.974 -0.905 1.00 0.00 O ATOM 0 H TYR A 10 -1.233 -2.471 -6.471 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.656 -4.948 -5.945 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -1.398 -3.805 -4.168 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.464 -2.422 -4.315 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.497 -6.085 -3.627 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.507 -2.380 -3.112 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.084 -7.163 -2.107 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.084 -3.446 -1.572 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.713 -5.312 -0.582 1.00 0.00 H new ATOM 154 N LYS A 11 -4.518 -3.955 -7.398 1.00 0.00 N ATOM 155 CA LYS A 11 -5.720 -3.552 -8.010 1.00 0.00 C ATOM 156 C LYS A 11 -6.893 -4.143 -7.272 1.00 0.00 C ATOM 157 O LYS A 11 -7.113 -5.353 -7.290 1.00 0.00 O ATOM 158 CB LYS A 11 -5.700 -3.960 -9.484 1.00 0.00 C ATOM 159 CG LYS A 11 -6.850 -3.417 -10.309 1.00 0.00 C ATOM 160 CD LYS A 11 -6.970 -1.895 -10.192 1.00 0.00 C ATOM 161 CE LYS A 11 -5.686 -1.160 -10.585 1.00 0.00 C ATOM 162 NZ LYS A 11 -5.337 -1.287 -12.022 1.00 0.00 N ATOM 0 H LYS A 11 -4.091 -4.778 -7.823 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.821 -2.468 -7.965 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.763 -3.623 -9.927 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.709 -5.048 -9.546 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.707 -3.690 -11.354 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.781 -3.880 -9.983 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.787 -1.551 -10.826 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.231 -1.635 -9.166 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.794 -0.104 -10.339 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.861 -1.544 -9.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.572 -0.621 -12.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.021 -2.258 -12.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.172 -1.071 -12.603 1.00 0.00 H new ATOM 176 N GLY A 12 -7.587 -3.300 -6.583 1.00 0.00 N ATOM 177 CA GLY A 12 -8.716 -3.702 -5.829 1.00 0.00 C ATOM 178 C GLY A 12 -8.893 -2.784 -4.653 1.00 0.00 C ATOM 179 O GLY A 12 -7.936 -2.079 -4.274 1.00 0.00 O ATOM 0 H GLY A 12 -7.380 -2.303 -6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.608 -3.683 -6.455 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.589 -4.729 -5.485 1.00 0.00 H new ATOM 183 N PRO A 13 -10.094 -2.710 -4.079 1.00 0.00 N ATOM 184 CA PRO A 13 -10.343 -1.893 -2.910 1.00 0.00 C ATOM 185 C PRO A 13 -9.749 -2.524 -1.663 1.00 0.00 C ATOM 186 O PRO A 13 -9.488 -3.740 -1.618 1.00 0.00 O ATOM 187 CB PRO A 13 -11.882 -1.845 -2.798 1.00 0.00 C ATOM 188 CG PRO A 13 -12.390 -2.463 -4.058 1.00 0.00 C ATOM 189 CD PRO A 13 -11.312 -3.393 -4.526 1.00 0.00 C ATOM 0 HA PRO A 13 -9.891 -0.905 -3.000 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.230 -2.394 -1.923 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.237 -0.820 -2.692 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.320 -3.002 -3.880 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.601 -1.701 -4.809 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.409 -4.384 -4.082 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.330 -3.525 -5.608 1.00 0.00 H new ATOM 197 N CYS A 14 -9.521 -1.719 -0.676 1.00 0.00 N ATOM 198 CA CYS A 14 -9.005 -2.194 0.563 1.00 0.00 C ATOM 199 C CYS A 14 -10.130 -2.732 1.426 1.00 0.00 C ATOM 200 O CYS A 14 -10.894 -1.966 2.033 1.00 0.00 O ATOM 201 CB CYS A 14 -8.240 -1.091 1.291 1.00 0.00 C ATOM 202 SG CYS A 14 -7.671 -1.560 2.955 1.00 0.00 S ATOM 0 H CYS A 14 -9.688 -0.713 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.307 -3.006 0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.377 -0.804 0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.879 -0.212 1.371 1.00 0.00 H new ATOM 207 N PHE A 15 -10.288 -4.034 1.407 1.00 0.00 N ATOM 208 CA PHE A 15 -11.246 -4.704 2.256 1.00 0.00 C ATOM 209 C PHE A 15 -10.568 -5.012 3.572 1.00 0.00 C ATOM 210 O PHE A 15 -11.179 -4.969 4.638 1.00 0.00 O ATOM 211 CB PHE A 15 -11.747 -5.999 1.609 1.00 0.00 C ATOM 212 CG PHE A 15 -12.398 -5.808 0.271 1.00 0.00 C ATOM 213 CD1 PHE A 15 -11.779 -6.250 -0.884 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.629 -5.182 0.168 1.00 0.00 C ATOM 215 CE1 PHE A 15 -12.372 -6.073 -2.113 1.00 0.00 C ATOM 216 CE2 PHE A 15 -14.227 -5.002 -1.059 1.00 0.00 C ATOM 217 CZ PHE A 15 -13.600 -5.448 -2.201 1.00 0.00 C ATOM 0 H PHE A 15 -9.756 -4.660 0.802 1.00 0.00 H new ATOM 0 HA PHE A 15 -12.111 -4.059 2.410 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -10.907 -6.684 1.497 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.460 -6.476 2.282 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -10.819 -6.740 -0.821 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -14.126 -4.831 1.060 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -11.878 -6.422 -3.007 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.187 -4.512 -1.126 1.00 0.00 H new ATOM 0 HZ PHE A 15 -14.068 -5.309 -3.164 1.00 0.00 H new ATOM 227 N THR A 16 -9.293 -5.291 3.485 1.00 0.00 N ATOM 228 CA THR A 16 -8.476 -5.553 4.623 1.00 0.00 C ATOM 229 C THR A 16 -7.205 -4.706 4.499 1.00 0.00 C ATOM 230 O THR A 16 -6.479 -4.799 3.506 1.00 0.00 O ATOM 231 CB THR A 16 -8.105 -7.055 4.684 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.304 -7.861 4.588 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.384 -7.394 5.985 1.00 0.00 C ATOM 0 H THR A 16 -8.791 -5.341 2.599 1.00 0.00 H new ATOM 0 HA THR A 16 -9.015 -5.299 5.536 1.00 0.00 H new ATOM 0 HB THR A 16 -7.439 -7.269 3.848 1.00 0.00 H new ATOM 0 HG1 THR A 16 -9.064 -8.810 4.625 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.137 -8.456 5.998 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.468 -6.807 6.057 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.031 -7.162 6.831 1.00 0.00 H new ATOM 241 N THR A 17 -6.963 -3.865 5.477 1.00 0.00 N ATOM 242 CA THR A 17 -5.798 -3.011 5.485 1.00 0.00 C ATOM 243 C THR A 17 -4.527 -3.859 5.592 1.00 0.00 C ATOM 244 O THR A 17 -3.514 -3.560 4.959 1.00 0.00 O ATOM 245 CB THR A 17 -5.899 -2.011 6.650 1.00 0.00 C ATOM 246 OG1 THR A 17 -7.183 -1.352 6.560 1.00 0.00 O ATOM 247 CG2 THR A 17 -4.788 -0.963 6.581 1.00 0.00 C ATOM 0 H THR A 17 -7.568 -3.753 6.290 1.00 0.00 H new ATOM 0 HA THR A 17 -5.750 -2.449 4.552 1.00 0.00 H new ATOM 0 HB THR A 17 -5.795 -2.547 7.593 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.477 -1.335 5.625 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.887 -0.272 7.418 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.818 -1.457 6.632 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.865 -0.412 5.644 1.00 0.00 H new ATOM 255 N GLY A 18 -4.632 -4.951 6.347 1.00 0.00 N ATOM 256 CA GLY A 18 -3.542 -5.876 6.523 1.00 0.00 C ATOM 257 C GLY A 18 -2.998 -6.402 5.214 1.00 0.00 C ATOM 258 O GLY A 18 -1.798 -6.359 4.999 1.00 0.00 O ATOM 0 H GLY A 18 -5.481 -5.209 6.850 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.740 -5.383 7.072 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.878 -6.714 7.134 1.00 0.00 H new ATOM 262 N SER A 19 -3.881 -6.838 4.320 1.00 0.00 N ATOM 263 CA SER A 19 -3.468 -7.387 3.043 1.00 0.00 C ATOM 264 C SER A 19 -2.931 -6.303 2.112 1.00 0.00 C ATOM 265 O SER A 19 -2.001 -6.541 1.351 1.00 0.00 O ATOM 266 CB SER A 19 -4.617 -8.182 2.413 1.00 0.00 C ATOM 267 OG SER A 19 -5.827 -7.450 2.464 1.00 0.00 O ATOM 0 H SER A 19 -4.891 -6.819 4.463 1.00 0.00 H new ATOM 0 HA SER A 19 -2.642 -8.077 3.213 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.375 -8.419 1.377 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.739 -9.130 2.937 1.00 0.00 H new ATOM 0 HG SER A 19 -6.572 -8.031 2.204 1.00 0.00 H new ATOM 273 N CYS A 20 -3.506 -5.118 2.200 1.00 0.00 N ATOM 274 CA CYS A 20 -3.043 -3.967 1.428 1.00 0.00 C ATOM 275 C CYS A 20 -1.602 -3.617 1.836 1.00 0.00 C ATOM 276 O CYS A 20 -0.691 -3.521 0.988 1.00 0.00 O ATOM 277 CB CYS A 20 -3.981 -2.771 1.661 1.00 0.00 C ATOM 278 SG CYS A 20 -3.442 -1.218 0.887 1.00 0.00 S ATOM 0 H CYS A 20 -4.304 -4.921 2.804 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.054 -4.212 0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.971 -3.025 1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.082 -2.610 2.734 1.00 0.00 H new ATOM 283 N ASP A 21 -1.397 -3.488 3.140 1.00 0.00 N ATOM 284 CA ASP A 21 -0.090 -3.191 3.709 1.00 0.00 C ATOM 285 C ASP A 21 0.897 -4.302 3.395 1.00 0.00 C ATOM 286 O ASP A 21 2.007 -4.051 2.921 1.00 0.00 O ATOM 287 CB ASP A 21 -0.211 -2.966 5.228 1.00 0.00 C ATOM 288 CG ASP A 21 1.129 -2.752 5.912 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.568 -3.657 6.661 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.768 -1.677 5.709 1.00 0.00 O ATOM 0 H ASP A 21 -2.136 -3.587 3.836 1.00 0.00 H new ATOM 0 HA ASP A 21 0.289 -2.274 3.258 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.847 -2.100 5.411 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.707 -3.826 5.677 1.00 0.00 H new ATOM 295 N ASP A 22 0.446 -5.524 3.578 1.00 0.00 N ATOM 296 CA ASP A 22 1.253 -6.722 3.350 1.00 0.00 C ATOM 297 C ASP A 22 1.724 -6.817 1.897 1.00 0.00 C ATOM 298 O ASP A 22 2.907 -7.095 1.637 1.00 0.00 O ATOM 299 CB ASP A 22 0.455 -7.968 3.732 1.00 0.00 C ATOM 300 CG ASP A 22 1.207 -9.249 3.525 1.00 0.00 C ATOM 301 OD1 ASP A 22 2.032 -9.618 4.395 1.00 0.00 O ATOM 302 OD2 ASP A 22 0.967 -9.924 2.515 1.00 0.00 O ATOM 0 H ASP A 22 -0.503 -5.725 3.893 1.00 0.00 H new ATOM 0 HA ASP A 22 2.140 -6.655 3.979 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.161 -7.894 4.779 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.463 -7.996 3.144 1.00 0.00 H new ATOM 307 N HIS A 23 0.819 -6.547 0.960 1.00 0.00 N ATOM 308 CA HIS A 23 1.127 -6.600 -0.461 1.00 0.00 C ATOM 309 C HIS A 23 2.198 -5.573 -0.804 1.00 0.00 C ATOM 310 O HIS A 23 3.231 -5.908 -1.406 1.00 0.00 O ATOM 311 CB HIS A 23 -0.146 -6.352 -1.297 1.00 0.00 C ATOM 312 CG HIS A 23 0.040 -6.442 -2.793 1.00 0.00 C ATOM 313 ND1 HIS A 23 0.464 -5.508 -3.686 1.00 0.00 N flip ATOM 314 CD2 HIS A 23 -0.256 -7.561 -3.533 1.00 0.00 C flip ATOM 315 CE1 HIS A 23 0.428 -6.055 -4.970 1.00 0.00 C flip ATOM 316 NE2 HIS A 23 -0.012 -7.292 -4.819 1.00 0.00 N flip ATOM 0 H HIS A 23 -0.145 -6.286 1.166 1.00 0.00 H new ATOM 0 HA HIS A 23 1.507 -7.593 -0.700 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.905 -7.075 -0.997 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.534 -5.363 -1.054 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.623 -8.498 -3.142 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.703 -5.569 -5.894 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.147 -7.954 -5.583 1.00 0.00 H new ATOM 324 N CYS A 24 1.981 -4.344 -0.392 1.00 0.00 N ATOM 325 CA CYS A 24 2.923 -3.294 -0.687 1.00 0.00 C ATOM 326 C CYS A 24 4.286 -3.513 -0.024 1.00 0.00 C ATOM 327 O CYS A 24 5.299 -3.132 -0.569 1.00 0.00 O ATOM 328 CB CYS A 24 2.335 -1.892 -0.429 1.00 0.00 C ATOM 329 SG CYS A 24 1.030 -1.437 -1.637 1.00 0.00 S ATOM 0 H CYS A 24 1.165 -4.051 0.145 1.00 0.00 H new ATOM 0 HA CYS A 24 3.116 -3.344 -1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.920 -1.856 0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.136 -1.154 -0.470 1.00 0.00 H new ATOM 334 N LYS A 25 4.314 -4.169 1.112 1.00 0.00 N ATOM 335 CA LYS A 25 5.575 -4.453 1.789 1.00 0.00 C ATOM 336 C LYS A 25 6.319 -5.665 1.204 1.00 0.00 C ATOM 337 O LYS A 25 7.523 -5.605 0.992 1.00 0.00 O ATOM 338 CB LYS A 25 5.356 -4.609 3.290 1.00 0.00 C ATOM 339 CG LYS A 25 4.922 -3.314 3.945 1.00 0.00 C ATOM 340 CD LYS A 25 4.442 -3.503 5.370 1.00 0.00 C ATOM 341 CE LYS A 25 5.511 -4.002 6.312 1.00 0.00 C ATOM 342 NZ LYS A 25 5.006 -4.082 7.706 1.00 0.00 N ATOM 0 H LYS A 25 3.485 -4.519 1.593 1.00 0.00 H new ATOM 0 HA LYS A 25 6.222 -3.593 1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.600 -5.374 3.467 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.278 -4.958 3.755 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.756 -2.613 3.939 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.123 -2.865 3.355 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.057 -2.554 5.743 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.610 -4.208 5.373 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.853 -4.986 5.990 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.373 -3.336 6.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.763 -4.428 8.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.703 -3.138 8.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.198 -4.736 7.746 1.00 0.00 H new ATOM 356 N ASN A 26 5.607 -6.738 0.916 1.00 0.00 N ATOM 357 CA ASN A 26 6.263 -7.984 0.455 1.00 0.00 C ATOM 358 C ASN A 26 6.418 -8.061 -1.045 1.00 0.00 C ATOM 359 O ASN A 26 7.441 -8.519 -1.544 1.00 0.00 O ATOM 360 CB ASN A 26 5.536 -9.241 0.951 1.00 0.00 C ATOM 361 CG ASN A 26 5.570 -9.395 2.450 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.490 -9.992 3.013 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.579 -8.883 3.104 1.00 0.00 N ATOM 0 H ASN A 26 4.591 -6.790 0.986 1.00 0.00 H new ATOM 0 HA ASN A 26 7.260 -7.948 0.895 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.498 -9.207 0.619 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.989 -10.120 0.492 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.541 -8.966 4.120 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.835 -8.396 2.604 1.00 0.00 H new ATOM 370 N LYS A 27 5.411 -7.644 -1.768 1.00 0.00 N ATOM 371 CA LYS A 27 5.445 -7.726 -3.213 1.00 0.00 C ATOM 372 C LYS A 27 6.032 -6.467 -3.820 1.00 0.00 C ATOM 373 O LYS A 27 6.946 -6.529 -4.640 1.00 0.00 O ATOM 374 CB LYS A 27 4.041 -8.015 -3.775 1.00 0.00 C ATOM 375 CG LYS A 27 3.941 -7.930 -5.292 1.00 0.00 C ATOM 376 CD LYS A 27 4.842 -8.927 -6.003 1.00 0.00 C ATOM 377 CE LYS A 27 4.842 -8.693 -7.513 1.00 0.00 C ATOM 378 NZ LYS A 27 3.492 -8.812 -8.116 1.00 0.00 N ATOM 0 H LYS A 27 4.555 -7.243 -1.384 1.00 0.00 H new ATOM 0 HA LYS A 27 6.095 -8.556 -3.489 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.734 -9.012 -3.458 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.335 -7.310 -3.336 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.908 -8.103 -5.593 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.201 -6.921 -5.612 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.858 -8.841 -5.619 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.506 -9.942 -5.790 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.241 -7.700 -7.722 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.511 -9.412 -7.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.567 -8.745 -9.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.076 -9.730 -7.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.885 -8.045 -7.762 1.00 0.00 H new ATOM 392 N GLU A 28 5.528 -5.332 -3.408 1.00 0.00 N ATOM 393 CA GLU A 28 6.005 -4.071 -3.943 1.00 0.00 C ATOM 394 C GLU A 28 7.331 -3.670 -3.297 1.00 0.00 C ATOM 395 O GLU A 28 8.089 -2.861 -3.853 1.00 0.00 O ATOM 396 CB GLU A 28 4.964 -2.979 -3.748 1.00 0.00 C ATOM 397 CG GLU A 28 3.650 -3.231 -4.456 1.00 0.00 C ATOM 398 CD GLU A 28 3.809 -3.261 -5.950 1.00 0.00 C ATOM 399 OE1 GLU A 28 3.900 -4.356 -6.527 1.00 0.00 O ATOM 400 OE2 GLU A 28 3.845 -2.166 -6.578 1.00 0.00 O ATOM 0 H GLU A 28 4.791 -5.249 -2.708 1.00 0.00 H new ATOM 0 HA GLU A 28 6.174 -4.200 -5.012 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.771 -2.865 -2.681 1.00 0.00 H new ATOM 0 HB3 GLU A 28 5.377 -2.034 -4.101 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.232 -4.179 -4.117 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.937 -2.453 -4.183 1.00 0.00 H new ATOM 407 N HIS A 29 7.602 -4.265 -2.125 1.00 0.00 N ATOM 408 CA HIS A 29 8.821 -4.017 -1.335 1.00 0.00 C ATOM 409 C HIS A 29 8.899 -2.566 -0.869 1.00 0.00 C ATOM 410 O HIS A 29 9.985 -2.024 -0.633 1.00 0.00 O ATOM 411 CB HIS A 29 10.100 -4.443 -2.095 1.00 0.00 C ATOM 412 CG HIS A 29 10.212 -5.927 -2.318 1.00 0.00 C ATOM 413 ND1 HIS A 29 9.968 -6.549 -3.524 1.00 0.00 N ATOM 414 CD2 HIS A 29 10.569 -6.914 -1.458 1.00 0.00 C ATOM 415 CE1 HIS A 29 10.177 -7.858 -3.371 1.00 0.00 C ATOM 416 NE2 HIS A 29 10.546 -8.138 -2.130 1.00 0.00 N ATOM 0 H HIS A 29 6.973 -4.941 -1.692 1.00 0.00 H new ATOM 0 HA HIS A 29 8.759 -4.643 -0.445 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.122 -3.938 -3.061 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.972 -4.103 -1.537 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.829 -6.775 -0.419 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.061 -8.592 -4.155 1.00 0.00 H new ATOM 0 HE2 HIS A 29 10.767 -9.056 -1.745 1.00 0.00 H new ATOM 424 N LEU A 30 7.743 -1.977 -0.669 1.00 0.00 N ATOM 425 CA LEU A 30 7.622 -0.606 -0.236 1.00 0.00 C ATOM 426 C LEU A 30 7.628 -0.550 1.282 1.00 0.00 C ATOM 427 O LEU A 30 7.683 -1.590 1.951 1.00 0.00 O ATOM 428 CB LEU A 30 6.322 0.012 -0.766 1.00 0.00 C ATOM 429 CG LEU A 30 6.106 -0.058 -2.275 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.784 0.573 -2.660 1.00 0.00 C ATOM 431 CD2 LEU A 30 7.254 0.584 -3.031 1.00 0.00 C ATOM 0 H LEU A 30 6.847 -2.445 -0.805 1.00 0.00 H new ATOM 0 HA LEU A 30 8.466 -0.039 -0.629 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.483 -0.484 -0.277 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.293 1.059 -0.464 1.00 0.00 H new ATOM 0 HG LEU A 30 6.076 -1.111 -2.556 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.652 0.511 -3.740 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.970 0.044 -2.164 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.777 1.619 -2.353 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.067 0.516 -4.103 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.338 1.632 -2.743 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.183 0.066 -2.791 1.00 0.00 H new ATOM 443 N ARG A 31 7.542 0.643 1.812 1.00 0.00 N ATOM 444 CA ARG A 31 7.588 0.867 3.239 1.00 0.00 C ATOM 445 C ARG A 31 6.311 0.393 3.950 1.00 0.00 C ATOM 446 O ARG A 31 6.387 -0.268 4.980 1.00 0.00 O ATOM 447 CB ARG A 31 7.883 2.346 3.524 1.00 0.00 C ATOM 448 CG ARG A 31 7.861 2.724 4.989 1.00 0.00 C ATOM 449 CD ARG A 31 8.289 4.162 5.191 1.00 0.00 C ATOM 450 NE ARG A 31 8.161 4.575 6.588 1.00 0.00 N ATOM 451 CZ ARG A 31 8.526 5.764 7.090 1.00 0.00 C ATOM 452 NH1 ARG A 31 9.254 6.610 6.364 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.223 6.064 8.348 1.00 0.00 N ATOM 0 H ARG A 31 7.437 1.496 1.262 1.00 0.00 H new ATOM 0 HA ARG A 31 8.398 0.263 3.648 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.862 2.593 3.114 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.152 2.957 2.994 1.00 0.00 H new ATOM 0 HG2 ARG A 31 6.857 2.581 5.389 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.524 2.063 5.548 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.324 4.282 4.870 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.682 4.814 4.562 1.00 0.00 H new ATOM 0 HE ARG A 31 7.759 3.899 7.238 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.539 6.356 5.418 1.00 0.00 H new ATOM 0 HH12 ARG A 31 9.527 7.512 6.754 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.716 5.392 8.925 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.497 6.966 8.737 1.00 0.00 H new ATOM 467 N SER A 32 5.156 0.706 3.398 1.00 0.00 N ATOM 468 CA SER A 32 3.894 0.324 4.009 1.00 0.00 C ATOM 469 C SER A 32 2.786 0.476 2.968 1.00 0.00 C ATOM 470 O SER A 32 3.014 1.080 1.913 1.00 0.00 O ATOM 471 CB SER A 32 3.625 1.237 5.244 1.00 0.00 C ATOM 472 OG SER A 32 2.488 0.822 6.004 1.00 0.00 O ATOM 0 H SER A 32 5.063 1.225 2.525 1.00 0.00 H new ATOM 0 HA SER A 32 3.926 -0.712 4.347 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.505 1.238 5.887 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.475 2.262 4.906 1.00 0.00 H new ATOM 0 HG SER A 32 2.469 -0.156 6.056 1.00 0.00 H new ATOM 478 N GLY A 33 1.633 -0.096 3.235 1.00 0.00 N ATOM 479 CA GLY A 33 0.481 0.063 2.376 1.00 0.00 C ATOM 480 C GLY A 33 -0.660 0.582 3.195 1.00 0.00 C ATOM 481 O GLY A 33 -1.011 -0.021 4.202 1.00 0.00 O ATOM 0 H GLY A 33 1.468 -0.683 4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.708 0.753 1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.216 -0.890 1.919 1.00 0.00 H new ATOM 485 N ARG A 34 -1.220 1.706 2.819 1.00 0.00 N ATOM 486 CA ARG A 34 -2.215 2.335 3.650 1.00 0.00 C ATOM 487 C ARG A 34 -3.516 2.571 2.924 1.00 0.00 C ATOM 488 O ARG A 34 -3.550 3.022 1.774 1.00 0.00 O ATOM 489 CB ARG A 34 -1.652 3.622 4.256 1.00 0.00 C ATOM 490 CG ARG A 34 -0.462 3.334 5.146 1.00 0.00 C ATOM 491 CD ARG A 34 0.173 4.562 5.719 1.00 0.00 C ATOM 492 NE ARG A 34 1.273 4.182 6.609 1.00 0.00 N ATOM 493 CZ ARG A 34 2.392 4.880 6.795 1.00 0.00 C ATOM 494 NH1 ARG A 34 2.637 5.971 6.079 1.00 0.00 N ATOM 495 NH2 ARG A 34 3.298 4.446 7.658 1.00 0.00 N ATOM 0 H ARG A 34 -1.006 2.199 1.952 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.455 1.647 4.461 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.356 4.303 3.458 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.428 4.125 4.833 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.779 2.685 5.962 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.284 2.784 4.573 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.546 5.198 4.916 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.568 5.143 6.269 1.00 0.00 H new ATOM 0 HE ARG A 34 1.174 3.310 7.129 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.965 6.282 5.378 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.497 6.498 6.230 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.137 3.582 8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.157 4.976 7.805 1.00 0.00 H new ATOM 509 N CYS A 35 -4.579 2.267 3.598 1.00 0.00 N ATOM 510 CA CYS A 35 -5.895 2.401 3.053 1.00 0.00 C ATOM 511 C CYS A 35 -6.446 3.744 3.441 1.00 0.00 C ATOM 512 O CYS A 35 -6.644 4.039 4.621 1.00 0.00 O ATOM 513 CB CYS A 35 -6.781 1.280 3.572 1.00 0.00 C ATOM 514 SG CYS A 35 -6.072 -0.373 3.282 1.00 0.00 S ATOM 0 H CYS A 35 -4.559 1.914 4.555 1.00 0.00 H new ATOM 0 HA CYS A 35 -5.862 2.331 1.966 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.944 1.418 4.641 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.757 1.341 3.090 1.00 0.00 H new ATOM 519 N ARG A 36 -6.633 4.572 2.467 1.00 0.00 N ATOM 520 CA ARG A 36 -7.127 5.902 2.696 1.00 0.00 C ATOM 521 C ARG A 36 -8.651 5.920 2.700 1.00 0.00 C ATOM 522 O ARG A 36 -9.281 4.900 2.436 1.00 0.00 O ATOM 523 CB ARG A 36 -6.578 6.843 1.642 1.00 0.00 C ATOM 524 CG ARG A 36 -5.070 7.047 1.693 1.00 0.00 C ATOM 525 CD ARG A 36 -4.640 7.728 2.974 1.00 0.00 C ATOM 526 NE ARG A 36 -3.227 8.112 2.949 1.00 0.00 N ATOM 527 CZ ARG A 36 -2.793 9.375 2.960 1.00 0.00 C ATOM 528 NH1 ARG A 36 -3.656 10.387 2.881 1.00 0.00 N ATOM 529 NH2 ARG A 36 -1.498 9.616 3.021 1.00 0.00 N ATOM 0 H ARG A 36 -6.450 4.352 1.488 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.789 6.239 3.676 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.846 6.460 0.657 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.066 7.812 1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.569 6.083 1.608 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.755 7.646 0.839 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.253 8.615 3.135 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.818 7.060 3.816 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.530 7.368 2.921 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.656 10.200 2.812 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.316 11.349 2.890 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.836 8.841 3.059 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.158 10.578 3.030 1.00 0.00 H new ATOM 543 N ASP A 37 -9.210 7.092 2.960 1.00 0.00 N ATOM 544 CA ASP A 37 -10.667 7.348 3.071 1.00 0.00 C ATOM 545 C ASP A 37 -11.483 6.756 1.918 1.00 0.00 C ATOM 546 O ASP A 37 -12.584 6.225 2.121 1.00 0.00 O ATOM 547 CB ASP A 37 -10.903 8.857 3.145 1.00 0.00 C ATOM 548 CG ASP A 37 -12.363 9.247 3.181 1.00 0.00 C ATOM 549 OD1 ASP A 37 -12.904 9.685 2.140 1.00 0.00 O ATOM 550 OD2 ASP A 37 -12.986 9.158 4.255 1.00 0.00 O ATOM 0 H ASP A 37 -8.653 7.934 3.108 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.010 6.850 3.978 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -10.410 9.249 4.035 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -10.431 9.331 2.284 1.00 0.00 H new ATOM 555 N ASP A 38 -10.927 6.800 0.729 1.00 0.00 N ATOM 556 CA ASP A 38 -11.618 6.305 -0.460 1.00 0.00 C ATOM 557 C ASP A 38 -11.449 4.818 -0.656 1.00 0.00 C ATOM 558 O ASP A 38 -11.823 4.295 -1.698 1.00 0.00 O ATOM 559 CB ASP A 38 -11.164 7.036 -1.723 1.00 0.00 C ATOM 560 CG ASP A 38 -11.590 8.465 -1.741 1.00 0.00 C ATOM 561 OD1 ASP A 38 -10.755 9.354 -1.507 1.00 0.00 O ATOM 562 OD2 ASP A 38 -12.779 8.729 -1.961 1.00 0.00 O ATOM 0 H ASP A 38 -9.995 7.173 0.550 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.675 6.507 -0.289 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -10.078 6.983 -1.799 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.570 6.528 -2.598 1.00 0.00 H new ATOM 567 N PHE A 39 -10.867 4.144 0.331 1.00 0.00 N ATOM 568 CA PHE A 39 -10.644 2.692 0.309 1.00 0.00 C ATOM 569 C PHE A 39 -9.624 2.292 -0.734 1.00 0.00 C ATOM 570 O PHE A 39 -9.542 1.121 -1.130 1.00 0.00 O ATOM 571 CB PHE A 39 -11.959 1.897 0.154 1.00 0.00 C ATOM 572 CG PHE A 39 -12.855 2.003 1.349 1.00 0.00 C ATOM 573 CD1 PHE A 39 -13.772 3.030 1.461 1.00 0.00 C ATOM 574 CD2 PHE A 39 -12.766 1.079 2.368 1.00 0.00 C ATOM 575 CE1 PHE A 39 -14.580 3.133 2.569 1.00 0.00 C ATOM 576 CE2 PHE A 39 -13.575 1.173 3.483 1.00 0.00 C ATOM 577 CZ PHE A 39 -14.482 2.203 3.585 1.00 0.00 C ATOM 0 H PHE A 39 -10.530 4.592 1.183 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.231 2.429 1.283 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.493 2.257 -0.726 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -11.723 0.848 -0.024 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -13.855 3.760 0.670 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -12.054 0.271 2.293 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -15.292 3.942 2.645 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -13.496 0.440 4.273 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.115 2.284 4.456 1.00 0.00 H new ATOM 587 N ARG A 40 -8.842 3.256 -1.167 1.00 0.00 N ATOM 588 CA ARG A 40 -7.759 3.003 -2.084 1.00 0.00 C ATOM 589 C ARG A 40 -6.493 2.784 -1.318 1.00 0.00 C ATOM 590 O ARG A 40 -6.329 3.308 -0.196 1.00 0.00 O ATOM 591 CB ARG A 40 -7.526 4.143 -3.086 1.00 0.00 C ATOM 592 CG ARG A 40 -8.374 4.127 -4.344 1.00 0.00 C ATOM 593 CD ARG A 40 -9.828 4.416 -4.083 1.00 0.00 C ATOM 594 NE ARG A 40 -10.611 4.395 -5.318 1.00 0.00 N ATOM 595 CZ ARG A 40 -11.943 4.510 -5.390 1.00 0.00 C ATOM 596 NH1 ARG A 40 -12.681 4.534 -4.284 1.00 0.00 N ATOM 597 NH2 ARG A 40 -12.540 4.556 -6.566 1.00 0.00 N ATOM 0 H ARG A 40 -8.940 4.234 -0.893 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.042 2.117 -2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.698 5.089 -2.572 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.477 4.127 -3.382 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.984 4.864 -5.046 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.284 3.152 -4.822 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -10.227 3.679 -3.386 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -9.926 5.391 -3.606 1.00 0.00 H new ATOM 0 HE ARG A 40 -10.102 4.284 -6.195 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -12.233 4.465 -3.370 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -13.695 4.622 -4.349 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.987 4.504 -7.421 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.555 4.644 -6.620 1.00 0.00 H new ATOM 611 N CYS A 41 -5.619 2.041 -1.903 1.00 0.00 N ATOM 612 CA CYS A 41 -4.347 1.771 -1.324 1.00 0.00 C ATOM 613 C CYS A 41 -3.310 2.762 -1.769 1.00 0.00 C ATOM 614 O CYS A 41 -2.855 2.755 -2.921 1.00 0.00 O ATOM 615 CB CYS A 41 -3.893 0.348 -1.599 1.00 0.00 C ATOM 616 SG CYS A 41 -4.769 -0.890 -0.613 1.00 0.00 S ATOM 0 H CYS A 41 -5.769 1.597 -2.809 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.464 1.878 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.036 0.127 -2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.824 0.271 -1.399 1.00 0.00 H new ATOM 621 N TRP A 42 -2.990 3.638 -0.873 1.00 0.00 N ATOM 622 CA TRP A 42 -1.933 4.570 -1.041 1.00 0.00 C ATOM 623 C TRP A 42 -0.778 4.028 -0.246 1.00 0.00 C ATOM 624 O TRP A 42 -0.787 4.054 0.979 1.00 0.00 O ATOM 625 CB TRP A 42 -2.331 5.966 -0.541 1.00 0.00 C ATOM 626 CG TRP A 42 -2.730 6.942 -1.613 1.00 0.00 C ATOM 627 CD1 TRP A 42 -1.887 7.734 -2.323 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.057 7.268 -2.072 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.589 8.514 -3.203 1.00 0.00 N ATOM 630 CE2 TRP A 42 -3.917 8.252 -3.072 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.340 6.824 -1.751 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.004 8.795 -3.741 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.420 7.372 -2.421 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.243 8.345 -3.402 1.00 0.00 C ATOM 0 H TRP A 42 -3.474 3.724 0.021 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.678 4.687 -2.094 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.160 5.861 0.159 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.494 6.386 0.017 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.813 7.747 -2.210 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.181 9.185 -3.854 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.488 6.067 -0.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -4.872 9.548 -4.504 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.418 7.039 -2.179 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.108 8.751 -3.905 1.00 0.00 H new ATOM 645 N CYS A 43 0.161 3.474 -0.924 1.00 0.00 N ATOM 646 CA CYS A 43 1.259 2.837 -0.275 1.00 0.00 C ATOM 647 C CYS A 43 2.435 3.773 -0.158 1.00 0.00 C ATOM 648 O CYS A 43 2.720 4.568 -1.067 1.00 0.00 O ATOM 649 CB CYS A 43 1.614 1.525 -0.979 1.00 0.00 C ATOM 650 SG CYS A 43 0.234 0.319 -0.974 1.00 0.00 S ATOM 0 H CYS A 43 0.194 3.447 -1.943 1.00 0.00 H new ATOM 0 HA CYS A 43 0.965 2.581 0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.901 1.737 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.481 1.080 -0.491 1.00 0.00 H new ATOM 655 N THR A 44 3.094 3.689 0.951 1.00 0.00 N ATOM 656 CA THR A 44 4.180 4.541 1.286 1.00 0.00 C ATOM 657 C THR A 44 5.433 4.059 0.569 1.00 0.00 C ATOM 658 O THR A 44 5.967 2.982 0.880 1.00 0.00 O ATOM 659 CB THR A 44 4.409 4.449 2.794 1.00 0.00 C ATOM 660 OG1 THR A 44 3.132 4.405 3.456 1.00 0.00 O ATOM 661 CG2 THR A 44 5.202 5.644 3.294 1.00 0.00 C ATOM 0 H THR A 44 2.881 3.000 1.672 1.00 0.00 H new ATOM 0 HA THR A 44 3.961 5.567 0.992 1.00 0.00 H new ATOM 0 HB THR A 44 4.979 3.546 3.013 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.644 5.237 3.282 1.00 0.00 H new ATOM 0 HG21 THR A 44 5.352 5.556 4.370 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.170 5.674 2.793 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.654 6.561 3.078 1.00 0.00 H new ATOM 669 N LYS A 45 5.867 4.807 -0.408 1.00 0.00 N ATOM 670 CA LYS A 45 7.037 4.455 -1.146 1.00 0.00 C ATOM 671 C LYS A 45 8.107 5.528 -0.992 1.00 0.00 C ATOM 672 O LYS A 45 7.860 6.580 -0.390 1.00 0.00 O ATOM 673 CB LYS A 45 6.695 4.122 -2.620 1.00 0.00 C ATOM 674 CG LYS A 45 5.957 5.206 -3.392 1.00 0.00 C ATOM 675 CD LYS A 45 5.568 4.757 -4.806 1.00 0.00 C ATOM 676 CE LYS A 45 4.556 3.603 -4.791 1.00 0.00 C ATOM 677 NZ LYS A 45 4.127 3.217 -6.157 1.00 0.00 N ATOM 0 H LYS A 45 5.419 5.672 -0.710 1.00 0.00 H new ATOM 0 HA LYS A 45 7.458 3.539 -0.731 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.623 3.896 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.090 3.215 -2.637 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.059 5.490 -2.844 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.586 6.094 -3.456 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.145 5.602 -5.350 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.463 4.446 -5.346 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.999 2.740 -4.294 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.683 3.895 -4.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.685 2.276 -6.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.441 3.912 -6.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.954 3.192 -6.787 1.00 0.00 H new ATOM 691 N ASN A 46 9.281 5.254 -1.480 1.00 0.00 N ATOM 692 CA ASN A 46 10.409 6.152 -1.336 1.00 0.00 C ATOM 693 C ASN A 46 10.640 6.946 -2.585 1.00 0.00 C ATOM 694 O ASN A 46 10.778 6.387 -3.677 1.00 0.00 O ATOM 695 CB ASN A 46 11.697 5.388 -0.964 1.00 0.00 C ATOM 696 CG ASN A 46 11.668 4.796 0.433 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.054 5.343 1.345 1.00 0.00 O ATOM 698 ND2 ASN A 46 12.321 3.684 0.619 1.00 0.00 N ATOM 0 H ASN A 46 9.493 4.399 -1.993 1.00 0.00 H new ATOM 0 HA ASN A 46 10.162 6.837 -0.525 1.00 0.00 H new ATOM 0 HB2 ASN A 46 11.856 4.587 -1.686 1.00 0.00 H new ATOM 0 HB3 ASN A 46 12.548 6.065 -1.046 1.00 0.00 H new ATOM 0 HD21 ASN A 46 12.331 3.246 1.540 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.823 3.251 -0.157 1.00 0.00 H new ATOM 705 N CYS A 47 10.669 8.226 -2.440 1.00 0.00 N ATOM 706 CA CYS A 47 10.993 9.112 -3.524 1.00 0.00 C ATOM 707 C CYS A 47 12.158 9.979 -3.092 1.00 0.00 C ATOM 708 O CYS A 47 11.978 11.185 -2.853 1.00 0.00 O ATOM 709 CB CYS A 47 9.781 9.972 -3.943 1.00 0.00 C ATOM 710 SG CYS A 47 8.426 9.054 -4.766 1.00 0.00 S ATOM 711 OXT CYS A 47 13.265 9.422 -2.896 1.00 0.00 O ATOM 0 H CYS A 47 10.468 8.700 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 47 11.269 8.527 -4.401 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.380 10.464 -3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 47 10.127 10.758 -4.614 1.00 0.00 H new