USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 246 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 19 SER OG : rot 105:sc= 0.921 USER MOD Set 1.2: A 21 SER OG : rot 180:sc= 0.979 USER MOD Single : A 1 SER N :NH3+ -164:sc= 0 (180deg=-0.0847) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.731 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -3.26! C(o=-3.3!,f=-7.2!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.38! C(o=-3.4!,f=-9.2!) USER MOD Single : A 16 ASN : amide:sc= -1.88 K(o=-1.9,f=-2.5!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.689 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.94! C(o=-2.9!,f=-6.3!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 31 ASN : amide:sc= -0.421 K(o=-0.42,f=-2.4!) USER MOD Single : A 32 THR OG1 : rot 14:sc= 0.374 USER MOD Single : A 34 LYS NZ :NH3+ 177:sc= 0.0069 (180deg=-0.00854) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.178 -4.054 -2.235 1.00 1.00 N ATOM 2 CA SER A 1 2.555 -3.504 -2.386 1.00 1.00 C ATOM 3 C SER A 1 3.474 -4.552 -2.998 1.00 1.00 C ATOM 4 O SER A 1 4.158 -5.286 -2.284 1.00 1.00 O ATOM 5 CB SER A 1 3.113 -3.058 -1.039 1.00 1.00 C ATOM 6 OG SER A 1 2.542 -1.815 -0.655 1.00 1.00 O ATOM 0 H1 SER A 1 0.508 -3.274 -2.079 1.00 1.00 H new ATOM 0 H2 SER A 1 0.914 -4.570 -3.099 1.00 1.00 H new ATOM 0 H3 SER A 1 1.150 -4.702 -1.422 1.00 1.00 H new ATOM 0 HA SER A 1 2.503 -2.638 -3.046 1.00 1.00 H new ATOM 0 HB2 SER A 1 2.900 -3.813 -0.282 1.00 1.00 H new ATOM 0 HB3 SER A 1 4.197 -2.964 -1.100 1.00 1.00 H new ATOM 0 HG SER A 1 2.907 -1.541 0.212 1.00 1.00 H new ATOM 14 N PRO A 2 3.497 -4.634 -4.336 1.00 1.00 N ATOM 15 CA PRO A 2 4.333 -5.597 -5.060 1.00 1.00 C ATOM 16 C PRO A 2 5.771 -5.116 -5.206 1.00 1.00 C ATOM 17 O PRO A 2 6.711 -5.909 -5.156 1.00 1.00 O ATOM 18 CB PRO A 2 3.660 -5.707 -6.421 1.00 1.00 C ATOM 19 CG PRO A 2 2.917 -4.422 -6.615 1.00 1.00 C ATOM 20 CD PRO A 2 2.709 -3.798 -5.251 1.00 1.00 C ATOM 0 HA PRO A 2 4.405 -6.549 -4.535 1.00 1.00 H new ATOM 0 HB2 PRO A 2 4.397 -5.855 -7.210 1.00 1.00 H new ATOM 0 HB3 PRO A 2 2.982 -6.560 -6.454 1.00 1.00 H new ATOM 0 HG2 PRO A 2 3.480 -3.749 -7.261 1.00 1.00 H new ATOM 0 HG3 PRO A 2 1.959 -4.604 -7.102 1.00 1.00 H new ATOM 0 HD2 PRO A 2 3.048 -2.762 -5.233 1.00 1.00 H new ATOM 0 HD3 PRO A 2 1.655 -3.793 -4.974 1.00 1.00 H new ATOM 28 N THR A 3 5.935 -3.811 -5.388 1.00 1.00 N ATOM 29 CA THR A 3 7.259 -3.218 -5.544 1.00 1.00 C ATOM 30 C THR A 3 7.673 -2.495 -4.269 1.00 1.00 C ATOM 31 O THR A 3 6.887 -2.372 -3.330 1.00 1.00 O ATOM 32 CB THR A 3 7.259 -2.244 -6.719 1.00 1.00 C ATOM 33 OG1 THR A 3 8.410 -1.416 -6.664 1.00 1.00 O ATOM 34 CG2 THR A 3 5.997 -1.387 -6.712 1.00 1.00 C ATOM 0 H THR A 3 5.166 -3.142 -5.431 1.00 1.00 H new ATOM 0 HA THR A 3 7.976 -4.015 -5.740 1.00 1.00 H new ATOM 0 HB THR A 3 7.277 -2.821 -7.644 1.00 1.00 H new ATOM 0 HG1 THR A 3 8.403 -0.795 -7.422 1.00 1.00 H new ATOM 0 HG21 THR A 3 6.019 -0.700 -7.558 1.00 1.00 H new ATOM 0 HG22 THR A 3 5.120 -2.030 -6.789 1.00 1.00 H new ATOM 0 HG23 THR A 3 5.949 -0.817 -5.784 1.00 1.00 H new ATOM 42 N CYS A 4 8.915 -2.022 -4.242 1.00 1.00 N ATOM 43 CA CYS A 4 9.443 -1.313 -3.084 1.00 1.00 C ATOM 44 C CYS A 4 8.816 0.072 -2.969 1.00 1.00 C ATOM 45 O CYS A 4 8.065 0.499 -3.845 1.00 1.00 O ATOM 46 CB CYS A 4 10.957 -1.187 -3.210 1.00 1.00 C ATOM 47 SG CYS A 4 11.457 -0.557 -4.821 1.00 1.00 S ATOM 0 H CYS A 4 9.576 -2.118 -5.013 1.00 1.00 H new ATOM 0 HA CYS A 4 9.197 -1.878 -2.185 1.00 1.00 H new ATOM 0 HB2 CYS A 4 11.330 -0.523 -2.431 1.00 1.00 H new ATOM 0 HB3 CYS A 4 11.416 -2.162 -3.045 1.00 1.00 H new ATOM 52 N ILE A 5 9.131 0.768 -1.880 1.00 1.00 N ATOM 53 CA ILE A 5 8.602 2.109 -1.643 1.00 1.00 C ATOM 54 C ILE A 5 9.555 3.159 -2.192 1.00 1.00 C ATOM 55 O ILE A 5 10.647 3.353 -1.664 1.00 1.00 O ATOM 56 CB ILE A 5 8.409 2.331 -0.151 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.316 1.412 0.387 1.00 1.00 C ATOM 58 CG2 ILE A 5 8.069 3.789 0.137 1.00 1.00 C ATOM 59 CD1 ILE A 5 7.886 0.394 1.367 1.00 1.00 C ATOM 0 H ILE A 5 9.751 0.425 -1.146 1.00 1.00 H new ATOM 0 HA ILE A 5 7.643 2.200 -2.153 1.00 1.00 H new ATOM 0 HB ILE A 5 9.344 2.091 0.355 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.548 2.007 0.882 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.833 0.893 -0.441 1.00 1.00 H new ATOM 0 HG21 ILE A 5 7.935 3.926 1.210 1.00 1.00 H new ATOM 0 HG22 ILE A 5 8.880 4.428 -0.212 1.00 1.00 H new ATOM 0 HG23 ILE A 5 7.148 4.057 -0.381 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.084 -0.247 1.734 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.636 -0.216 0.863 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.346 0.915 2.206 1.00 1.00 H new ATOM 71 N PRO A 6 9.150 3.861 -3.256 1.00 1.00 N ATOM 72 CA PRO A 6 9.981 4.901 -3.871 1.00 1.00 C ATOM 73 C PRO A 6 10.075 6.154 -3.013 1.00 1.00 C ATOM 74 O PRO A 6 9.216 6.415 -2.171 1.00 1.00 O ATOM 75 CB PRO A 6 9.290 5.196 -5.192 1.00 1.00 C ATOM 76 CG PRO A 6 7.865 4.794 -4.992 1.00 1.00 C ATOM 77 CD PRO A 6 7.857 3.710 -3.938 1.00 1.00 C ATOM 0 HA PRO A 6 11.012 4.570 -3.994 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.368 6.252 -5.449 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.746 4.635 -6.008 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.265 5.646 -4.674 1.00 1.00 H new ATOM 0 HG3 PRO A 6 7.432 4.430 -5.924 1.00 1.00 H new ATOM 0 HD2 PRO A 6 7.025 3.834 -3.245 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.755 2.721 -4.385 1.00 1.00 H new ATOM 85 N SER A 7 11.133 6.921 -3.237 1.00 1.00 N ATOM 86 CA SER A 7 11.369 8.154 -2.493 1.00 1.00 C ATOM 87 C SER A 7 10.097 8.991 -2.419 1.00 1.00 C ATOM 88 O SER A 7 9.306 9.021 -3.361 1.00 1.00 O ATOM 89 CB SER A 7 12.479 8.958 -3.160 1.00 1.00 C ATOM 90 OG SER A 7 11.957 9.717 -4.243 1.00 1.00 O ATOM 0 H SER A 7 11.848 6.710 -3.933 1.00 1.00 H new ATOM 0 HA SER A 7 11.671 7.893 -1.479 1.00 1.00 H new ATOM 0 HB2 SER A 7 12.943 9.623 -2.432 1.00 1.00 H new ATOM 0 HB3 SER A 7 13.258 8.286 -3.520 1.00 1.00 H new ATOM 0 HG SER A 7 12.680 10.230 -4.661 1.00 1.00 H new ATOM 96 N GLY A 8 9.911 9.675 -1.293 1.00 1.00 N ATOM 97 CA GLY A 8 8.738 10.522 -1.094 1.00 1.00 C ATOM 98 C GLY A 8 7.619 9.753 -0.403 1.00 1.00 C ATOM 99 O GLY A 8 6.739 10.348 0.218 1.00 1.00 O ATOM 0 H GLY A 8 10.558 9.659 -0.504 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.010 11.391 -0.495 1.00 1.00 H new ATOM 0 HA3 GLY A 8 8.387 10.895 -2.056 1.00 1.00 H new ATOM 103 N GLN A 9 7.655 8.430 -0.517 1.00 1.00 N ATOM 104 CA GLN A 9 6.639 7.581 0.097 1.00 1.00 C ATOM 105 C GLN A 9 7.097 7.110 1.470 1.00 1.00 C ATOM 106 O GLN A 9 8.294 7.050 1.749 1.00 1.00 O ATOM 107 CB GLN A 9 6.358 6.379 -0.798 1.00 1.00 C ATOM 108 CG GLN A 9 5.270 6.694 -1.820 1.00 1.00 C ATOM 109 CD GLN A 9 4.955 5.458 -2.653 1.00 1.00 C ATOM 110 OE1 GLN A 9 5.392 5.341 -3.797 1.00 1.00 O ATOM 111 NE2 GLN A 9 4.194 4.535 -2.077 1.00 1.00 N ATOM 0 H GLN A 9 8.376 7.922 -1.029 1.00 1.00 H new ATOM 0 HA GLN A 9 5.724 8.162 0.216 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.272 6.086 -1.315 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.051 5.531 -0.186 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.370 7.036 -1.309 1.00 1.00 H new ATOM 0 HG3 GLN A 9 5.596 7.506 -2.470 1.00 1.00 H new ATOM 0 HE21 GLN A 9 3.854 4.675 -1.126 1.00 1.00 H new ATOM 0 HE22 GLN A 9 3.949 3.686 -2.586 1.00 1.00 H new ATOM 120 N PRO A 10 6.142 6.764 2.347 1.00 1.00 N ATOM 121 CA PRO A 10 6.443 6.288 3.705 1.00 1.00 C ATOM 122 C PRO A 10 6.949 4.850 3.703 1.00 1.00 C ATOM 123 O PRO A 10 6.443 4.006 2.964 1.00 1.00 O ATOM 124 CB PRO A 10 5.110 6.392 4.433 1.00 1.00 C ATOM 125 CG PRO A 10 4.065 6.316 3.369 1.00 1.00 C ATOM 126 CD PRO A 10 4.695 6.805 2.085 1.00 1.00 C ATOM 0 HA PRO A 10 7.234 6.871 4.177 1.00 1.00 H new ATOM 0 HB2 PRO A 10 4.994 5.584 5.155 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.038 7.328 4.987 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.706 5.293 3.256 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.203 6.929 3.632 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.426 6.168 1.243 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.364 7.814 1.840 1.00 1.00 H new ATOM 134 N CYS A 11 7.952 4.577 4.530 1.00 1.00 N ATOM 135 CA CYS A 11 8.529 3.239 4.616 1.00 1.00 C ATOM 136 C CYS A 11 8.686 2.811 6.069 1.00 1.00 C ATOM 137 O CYS A 11 9.045 3.615 6.929 1.00 1.00 O ATOM 138 CB CYS A 11 9.887 3.215 3.923 1.00 1.00 C ATOM 139 SG CYS A 11 11.144 4.112 4.851 1.00 1.00 S ATOM 0 H CYS A 11 8.383 5.263 5.150 1.00 1.00 H new ATOM 0 HA CYS A 11 7.855 2.541 4.120 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.206 2.181 3.789 1.00 1.00 H new ATOM 0 HB3 CYS A 11 9.793 3.651 2.928 1.00 1.00 H new ATOM 144 N PRO A 12 8.424 1.526 6.356 1.00 1.00 N ATOM 145 CA PRO A 12 8.543 0.973 7.711 1.00 1.00 C ATOM 146 C PRO A 12 9.994 0.685 8.077 1.00 1.00 C ATOM 147 O PRO A 12 10.561 1.330 8.959 1.00 1.00 O ATOM 148 CB PRO A 12 7.730 -0.312 7.653 1.00 1.00 C ATOM 149 CG PRO A 12 7.723 -0.725 6.216 1.00 1.00 C ATOM 150 CD PRO A 12 8.000 0.508 5.384 1.00 1.00 C ATOM 0 HA PRO A 12 8.187 1.667 8.473 1.00 1.00 H new ATOM 0 HB2 PRO A 12 8.175 -1.085 8.280 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.716 -0.150 8.018 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.480 -1.488 6.033 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.760 -1.160 5.947 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.777 0.320 4.643 1.00 1.00 H new ATOM 0 HD3 PRO A 12 7.111 0.826 4.839 1.00 1.00 H new ATOM 158 N TYR A 13 10.595 -0.280 7.387 1.00 1.00 N ATOM 159 CA TYR A 13 11.987 -0.642 7.635 1.00 1.00 C ATOM 160 C TYR A 13 12.863 -0.116 6.510 1.00 1.00 C ATOM 161 O TYR A 13 12.378 0.161 5.414 1.00 1.00 O ATOM 162 CB TYR A 13 12.144 -2.158 7.709 1.00 1.00 C ATOM 163 CG TYR A 13 10.909 -2.869 8.192 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.302 -2.490 9.376 1.00 1.00 C ATOM 165 CD2 TYR A 13 10.385 -3.913 7.450 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.170 -3.156 9.815 1.00 1.00 C ATOM 167 CE2 TYR A 13 9.255 -4.578 7.891 1.00 1.00 C ATOM 168 CZ TYR A 13 8.654 -4.197 9.070 1.00 1.00 C ATOM 169 OH TYR A 13 7.530 -4.859 9.509 1.00 1.00 O ATOM 0 H TYR A 13 10.141 -0.824 6.653 1.00 1.00 H new ATOM 0 HA TYR A 13 12.290 -0.202 8.585 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.408 -2.536 6.721 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.974 -2.397 8.374 1.00 1.00 H new ATOM 0 HD1 TYR A 13 10.710 -1.676 9.957 1.00 1.00 H new ATOM 0 HD2 TYR A 13 10.859 -4.209 6.526 1.00 1.00 H new ATOM 0 HE1 TYR A 13 8.692 -2.862 10.738 1.00 1.00 H new ATOM 0 HE2 TYR A 13 8.846 -5.393 7.313 1.00 1.00 H new ATOM 0 HH TYR A 13 7.295 -5.564 8.870 1.00 1.00 H new ATOM 179 N ASN A 14 14.158 -0.003 6.776 1.00 1.00 N ATOM 180 CA ASN A 14 15.101 0.466 5.774 1.00 1.00 C ATOM 181 C ASN A 14 15.310 -0.609 4.711 1.00 1.00 C ATOM 182 O ASN A 14 16.022 -0.395 3.730 1.00 1.00 O ATOM 183 CB ASN A 14 16.429 0.809 6.441 1.00 1.00 C ATOM 184 CG ASN A 14 16.194 1.494 7.771 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.058 1.779 8.150 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.277 1.761 8.482 1.00 1.00 N ATOM 0 H ASN A 14 14.577 -0.230 7.678 1.00 1.00 H new ATOM 0 HA ASN A 14 14.701 1.360 5.295 1.00 1.00 H new ATOM 0 HB2 ASN A 14 17.012 -0.099 6.591 1.00 1.00 H new ATOM 0 HB3 ASN A 14 17.013 1.459 5.789 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.192 2.223 9.387 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.197 1.505 8.125 1.00 1.00 H new ATOM 193 N GLU A 15 14.687 -1.771 4.916 1.00 1.00 N ATOM 194 CA GLU A 15 14.803 -2.888 3.985 1.00 1.00 C ATOM 195 C GLU A 15 13.569 -2.982 3.093 1.00 1.00 C ATOM 196 O GLU A 15 13.414 -3.941 2.338 1.00 1.00 O ATOM 197 CB GLU A 15 14.969 -4.187 4.768 1.00 1.00 C ATOM 198 CG GLU A 15 16.317 -4.840 4.476 1.00 1.00 C ATOM 199 CD GLU A 15 16.729 -5.740 5.632 1.00 1.00 C ATOM 200 OE1 GLU A 15 15.849 -6.425 6.196 1.00 1.00 O ATOM 201 OE2 GLU A 15 17.930 -5.760 5.973 1.00 1.00 O ATOM 0 H GLU A 15 14.094 -1.961 5.724 1.00 1.00 H new ATOM 0 HA GLU A 15 15.675 -2.723 3.351 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.884 -3.984 5.836 1.00 1.00 H new ATOM 0 HB3 GLU A 15 14.165 -4.876 4.509 1.00 1.00 H new ATOM 0 HG2 GLU A 15 16.255 -5.423 3.557 1.00 1.00 H new ATOM 0 HG3 GLU A 15 17.074 -4.072 4.316 1.00 1.00 H new ATOM 208 N ASN A 16 12.689 -1.989 3.186 1.00 1.00 N ATOM 209 CA ASN A 16 11.466 -1.974 2.387 1.00 1.00 C ATOM 210 C ASN A 16 11.493 -0.830 1.379 1.00 1.00 C ATOM 211 O ASN A 16 10.641 -0.750 0.492 1.00 1.00 O ATOM 212 CB ASN A 16 10.252 -1.835 3.300 1.00 1.00 C ATOM 213 CG ASN A 16 9.023 -2.436 2.640 1.00 1.00 C ATOM 214 OD1 ASN A 16 9.111 -3.051 1.578 1.00 1.00 O ATOM 215 ND2 ASN A 16 7.872 -2.256 3.273 1.00 1.00 N ATOM 0 H ASN A 16 12.799 -1.186 3.805 1.00 1.00 H new ATOM 0 HA ASN A 16 11.399 -2.914 1.839 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.444 -2.334 4.250 1.00 1.00 H new ATOM 0 HB3 ASN A 16 10.075 -0.783 3.523 1.00 1.00 H new ATOM 0 HD21 ASN A 16 7.010 -2.635 2.881 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.849 -1.739 4.152 1.00 1.00 H new ATOM 222 N CYS A 17 12.474 0.054 1.518 1.00 1.00 N ATOM 223 CA CYS A 17 12.611 1.193 0.618 1.00 1.00 C ATOM 224 C CYS A 17 13.306 0.770 -0.668 1.00 1.00 C ATOM 225 O CYS A 17 14.161 -0.115 -0.660 1.00 1.00 O ATOM 226 CB CYS A 17 13.411 2.298 1.299 1.00 1.00 C ATOM 227 SG CYS A 17 12.372 3.668 1.829 1.00 1.00 S ATOM 0 H CYS A 17 13.187 0.004 2.246 1.00 1.00 H new ATOM 0 HA CYS A 17 11.617 1.568 0.373 1.00 1.00 H new ATOM 0 HB2 CYS A 17 13.933 1.886 2.163 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.173 2.667 0.613 1.00 1.00 H new ATOM 232 N CYS A 18 12.941 1.412 -1.773 1.00 1.00 N ATOM 233 CA CYS A 18 13.539 1.103 -3.065 1.00 1.00 C ATOM 234 C CYS A 18 15.043 1.317 -2.996 1.00 1.00 C ATOM 235 O CYS A 18 15.819 0.537 -3.548 1.00 1.00 O ATOM 236 CB CYS A 18 12.932 1.992 -4.145 1.00 1.00 C ATOM 237 SG CYS A 18 11.288 1.448 -4.639 1.00 1.00 S ATOM 0 H CYS A 18 12.235 2.148 -1.799 1.00 1.00 H new ATOM 0 HA CYS A 18 13.338 0.061 -3.314 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.878 3.017 -3.779 1.00 1.00 H new ATOM 0 HB3 CYS A 18 13.587 1.999 -5.017 1.00 1.00 H new ATOM 242 N SER A 19 15.445 2.376 -2.305 1.00 1.00 N ATOM 243 CA SER A 19 16.852 2.700 -2.145 1.00 1.00 C ATOM 244 C SER A 19 17.409 2.023 -0.898 1.00 1.00 C ATOM 245 O SER A 19 18.620 2.008 -0.676 1.00 1.00 O ATOM 246 CB SER A 19 17.029 4.211 -2.039 1.00 1.00 C ATOM 247 OG SER A 19 16.707 4.654 -0.728 1.00 1.00 O ATOM 0 H SER A 19 14.810 3.028 -1.844 1.00 1.00 H new ATOM 0 HA SER A 19 17.398 2.337 -3.016 1.00 1.00 H new ATOM 0 HB2 SER A 19 18.057 4.481 -2.279 1.00 1.00 H new ATOM 0 HB3 SER A 19 16.390 4.711 -2.767 1.00 1.00 H new ATOM 0 HG SER A 19 17.532 4.863 -0.242 1.00 1.00 H new ATOM 253 N GLN A 20 16.516 1.465 -0.084 1.00 1.00 N ATOM 254 CA GLN A 20 16.913 0.788 1.145 1.00 1.00 C ATOM 255 C GLN A 20 17.279 1.805 2.220 1.00 1.00 C ATOM 256 O GLN A 20 17.728 1.438 3.306 1.00 1.00 O ATOM 257 CB GLN A 20 18.098 -0.132 0.874 1.00 1.00 C ATOM 258 CG GLN A 20 17.746 -1.587 1.170 1.00 1.00 C ATOM 259 CD GLN A 20 17.401 -2.319 -0.120 1.00 1.00 C ATOM 260 OE1 GLN A 20 18.253 -2.500 -0.989 1.00 1.00 O ATOM 261 NE2 GLN A 20 16.148 -2.741 -0.244 1.00 1.00 N ATOM 0 H GLN A 20 15.510 1.469 -0.255 1.00 1.00 H new ATOM 0 HA GLN A 20 16.072 0.192 1.501 1.00 1.00 H new ATOM 0 HB2 GLN A 20 18.407 -0.034 -0.167 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.946 0.172 1.488 1.00 1.00 H new ATOM 0 HG2 GLN A 20 18.585 -2.079 1.662 1.00 1.00 H new ATOM 0 HG3 GLN A 20 16.902 -1.632 1.859 1.00 1.00 H new ATOM 0 HE21 GLN A 20 15.475 -2.568 0.503 1.00 1.00 H new ATOM 0 HE22 GLN A 20 15.858 -3.238 -1.086 1.00 1.00 H new ATOM 270 N SER A 21 17.090 3.085 1.911 1.00 1.00 N ATOM 271 CA SER A 21 17.406 4.154 2.848 1.00 1.00 C ATOM 272 C SER A 21 16.135 4.740 3.452 1.00 1.00 C ATOM 273 O SER A 21 15.482 5.587 2.843 1.00 1.00 O ATOM 274 CB SER A 21 18.182 5.247 2.129 1.00 1.00 C ATOM 275 OG SER A 21 18.470 4.853 0.794 1.00 1.00 O ATOM 0 H SER A 21 16.719 3.405 1.017 1.00 1.00 H new ATOM 0 HA SER A 21 18.012 3.741 3.655 1.00 1.00 H new ATOM 0 HB2 SER A 21 17.603 6.171 2.126 1.00 1.00 H new ATOM 0 HB3 SER A 21 19.110 5.454 2.662 1.00 1.00 H new ATOM 0 HG SER A 21 18.968 5.566 0.343 1.00 1.00 H new ATOM 281 N CYS A 22 15.797 4.295 4.659 1.00 1.00 N ATOM 282 CA CYS A 22 14.612 4.789 5.351 1.00 1.00 C ATOM 283 C CYS A 22 15.018 5.838 6.378 1.00 1.00 C ATOM 284 O CYS A 22 16.023 5.683 7.071 1.00 1.00 O ATOM 285 CB CYS A 22 13.885 3.636 6.034 1.00 1.00 C ATOM 286 SG CYS A 22 12.704 2.832 4.938 1.00 1.00 S ATOM 0 H CYS A 22 16.327 3.594 5.177 1.00 1.00 H new ATOM 0 HA CYS A 22 13.938 5.244 4.626 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.614 2.903 6.380 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.364 4.009 6.916 1.00 1.00 H new ATOM 291 N THR A 23 14.242 6.913 6.462 1.00 1.00 N ATOM 292 CA THR A 23 14.538 7.995 7.395 1.00 1.00 C ATOM 293 C THR A 23 13.283 8.424 8.147 1.00 1.00 C ATOM 294 O THR A 23 12.184 7.951 7.865 1.00 1.00 O ATOM 295 CB THR A 23 15.112 9.184 6.628 1.00 1.00 C ATOM 296 OG1 THR A 23 15.100 10.345 7.444 1.00 1.00 O ATOM 297 CG2 THR A 23 14.317 9.435 5.349 1.00 1.00 C ATOM 0 H THR A 23 13.405 7.059 5.897 1.00 1.00 H new ATOM 0 HA THR A 23 15.267 7.638 8.122 1.00 1.00 H new ATOM 0 HB THR A 23 16.142 8.952 6.355 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.472 11.101 6.943 1.00 1.00 H new ATOM 0 HG21 THR A 23 14.742 10.286 4.817 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.362 8.551 4.713 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.278 9.647 5.602 1.00 1.00 H new ATOM 305 N PHE A 24 13.461 9.330 9.104 1.00 1.00 N ATOM 306 CA PHE A 24 12.355 9.846 9.903 1.00 1.00 C ATOM 307 C PHE A 24 12.227 11.351 9.691 1.00 1.00 C ATOM 308 O PHE A 24 13.073 12.123 10.143 1.00 1.00 O ATOM 309 CB PHE A 24 12.603 9.552 11.379 1.00 1.00 C ATOM 310 CG PHE A 24 11.585 8.615 11.980 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.272 9.026 12.138 1.00 1.00 C ATOM 312 CD2 PHE A 24 11.965 7.344 12.379 1.00 1.00 C ATOM 313 CE1 PHE A 24 9.339 8.167 12.695 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.032 6.485 12.935 1.00 1.00 C ATOM 315 CZ PHE A 24 9.719 6.896 13.093 1.00 1.00 C ATOM 0 H PHE A 24 14.370 9.725 9.346 1.00 1.00 H new ATOM 0 HA PHE A 24 11.430 9.360 9.593 1.00 1.00 H new ATOM 0 HB2 PHE A 24 13.597 9.120 11.494 1.00 1.00 H new ATOM 0 HB3 PHE A 24 12.597 10.489 11.935 1.00 1.00 H new ATOM 0 HD1 PHE A 24 9.975 10.017 11.827 1.00 1.00 H new ATOM 0 HD2 PHE A 24 12.989 7.023 12.256 1.00 1.00 H new ATOM 0 HE1 PHE A 24 8.315 8.488 12.819 1.00 1.00 H new ATOM 0 HE2 PHE A 24 11.328 5.494 13.246 1.00 1.00 H new ATOM 0 HZ PHE A 24 8.992 6.226 13.526 1.00 1.00 H new ATOM 325 N LYS A 25 11.172 11.764 8.998 1.00 1.00 N ATOM 326 CA LYS A 25 10.944 13.181 8.724 1.00 1.00 C ATOM 327 C LYS A 25 9.900 13.745 9.677 1.00 1.00 C ATOM 328 O LYS A 25 8.965 13.050 10.068 1.00 1.00 O ATOM 329 CB LYS A 25 10.482 13.364 7.281 1.00 1.00 C ATOM 330 CG LYS A 25 11.657 13.682 6.361 1.00 1.00 C ATOM 331 CD LYS A 25 11.324 13.360 4.907 1.00 1.00 C ATOM 332 CE LYS A 25 12.581 13.007 4.117 1.00 1.00 C ATOM 333 NZ LYS A 25 12.798 13.960 2.993 1.00 1.00 N ATOM 0 H LYS A 25 10.461 11.140 8.616 1.00 1.00 H new ATOM 0 HA LYS A 25 11.880 13.720 8.872 1.00 1.00 H new ATOM 0 HB2 LYS A 25 9.984 12.457 6.938 1.00 1.00 H new ATOM 0 HB3 LYS A 25 9.749 14.169 7.230 1.00 1.00 H new ATOM 0 HG2 LYS A 25 11.918 14.736 6.452 1.00 1.00 H new ATOM 0 HG3 LYS A 25 12.531 13.109 6.672 1.00 1.00 H new ATOM 0 HD2 LYS A 25 10.621 12.528 4.868 1.00 1.00 H new ATOM 0 HD3 LYS A 25 10.830 14.216 4.446 1.00 1.00 H new ATOM 0 HE2 LYS A 25 13.446 13.020 4.780 1.00 1.00 H new ATOM 0 HE3 LYS A 25 12.495 11.993 3.726 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 13.660 13.695 2.474 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 11.982 13.928 2.349 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 12.904 14.923 3.370 1.00 1.00 H new ATOM 347 N GLU A 26 10.063 15.010 10.049 1.00 1.00 N ATOM 348 CA GLU A 26 9.132 15.664 10.958 1.00 1.00 C ATOM 349 C GLU A 26 8.001 16.321 10.178 1.00 1.00 C ATOM 350 O GLU A 26 8.226 16.926 9.130 1.00 1.00 O ATOM 351 CB GLU A 26 9.863 16.707 11.797 1.00 1.00 C ATOM 352 CG GLU A 26 9.016 17.149 12.987 1.00 1.00 C ATOM 353 CD GLU A 26 9.881 17.273 14.234 1.00 1.00 C ATOM 354 OE1 GLU A 26 11.082 17.589 14.097 1.00 1.00 O ATOM 355 OE2 GLU A 26 9.358 17.052 15.346 1.00 1.00 O ATOM 0 H GLU A 26 10.832 15.602 9.734 1.00 1.00 H new ATOM 0 HA GLU A 26 8.707 14.911 11.621 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.808 16.295 12.152 1.00 1.00 H new ATOM 0 HB3 GLU A 26 10.105 17.571 11.178 1.00 1.00 H new ATOM 0 HG2 GLU A 26 8.541 18.106 12.769 1.00 1.00 H new ATOM 0 HG3 GLU A 26 8.217 16.429 13.161 1.00 1.00 H new ATOM 362 N ASN A 27 6.784 16.194 10.695 1.00 1.00 N ATOM 363 CA ASN A 27 5.609 16.772 10.048 1.00 1.00 C ATOM 364 C ASN A 27 5.193 18.057 10.749 1.00 1.00 C ATOM 365 O ASN A 27 5.872 18.529 11.661 1.00 1.00 O ATOM 366 CB ASN A 27 4.436 15.785 10.061 1.00 1.00 C ATOM 367 CG ASN A 27 4.783 14.521 10.842 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.763 13.841 10.539 1.00 1.00 O ATOM 369 ND2 ASN A 27 3.975 14.207 11.848 1.00 1.00 N ATOM 0 H ASN A 27 6.584 15.695 11.562 1.00 1.00 H new ATOM 0 HA ASN A 27 5.874 16.993 9.014 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.562 16.261 10.506 1.00 1.00 H new ATOM 0 HB3 ASN A 27 4.169 15.521 9.038 1.00 1.00 H new ATOM 0 HD21 ASN A 27 4.156 13.372 12.406 1.00 1.00 H new ATOM 0 HD22 ASN A 27 3.174 14.801 12.063 1.00 1.00 H new ATOM 376 N GLU A 28 4.068 18.612 10.317 1.00 1.00 N ATOM 377 CA GLU A 28 3.541 19.837 10.895 1.00 1.00 C ATOM 378 C GLU A 28 2.602 19.508 12.045 1.00 1.00 C ATOM 379 O GLU A 28 2.479 20.273 13.001 1.00 1.00 O ATOM 380 CB GLU A 28 2.803 20.643 9.830 1.00 1.00 C ATOM 381 CG GLU A 28 2.412 22.023 10.352 1.00 1.00 C ATOM 382 CD GLU A 28 3.503 23.036 10.034 1.00 1.00 C ATOM 383 OE1 GLU A 28 4.692 22.652 10.037 1.00 1.00 O ATOM 384 OE2 GLU A 28 3.168 24.213 9.782 1.00 1.00 O ATOM 0 H GLU A 28 3.500 18.228 9.562 1.00 1.00 H new ATOM 0 HA GLU A 28 4.370 20.433 11.276 1.00 1.00 H new ATOM 0 HB2 GLU A 28 3.436 20.751 8.949 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.909 20.103 9.517 1.00 1.00 H new ATOM 0 HG2 GLU A 28 1.471 22.337 9.900 1.00 1.00 H new ATOM 0 HG3 GLU A 28 2.249 21.979 11.429 1.00 1.00 H new ATOM 391 N ASN A 29 1.942 18.358 11.946 1.00 1.00 N ATOM 392 CA ASN A 29 1.013 17.916 12.978 1.00 1.00 C ATOM 393 C ASN A 29 1.666 18.030 14.347 1.00 1.00 C ATOM 394 O ASN A 29 0.994 18.277 15.349 1.00 1.00 O ATOM 395 CB ASN A 29 0.594 16.472 12.718 1.00 1.00 C ATOM 396 CG ASN A 29 -0.432 16.026 13.751 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.415 16.722 14.004 1.00 1.00 O ATOM 398 ND2 ASN A 29 -0.204 14.862 14.348 1.00 1.00 N ATOM 0 H ASN A 29 2.034 17.715 11.160 1.00 1.00 H new ATOM 0 HA ASN A 29 0.127 18.551 12.954 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.174 16.383 11.716 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.467 15.820 12.757 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -0.858 14.511 15.048 1.00 1.00 H new ATOM 0 HD22 ASN A 29 0.625 14.319 14.106 1.00 1.00 H new ATOM 405 N GLY A 30 2.982 17.852 14.382 1.00 1.00 N ATOM 406 CA GLY A 30 3.734 17.937 15.623 1.00 1.00 C ATOM 407 C GLY A 30 4.295 16.576 16.012 1.00 1.00 C ATOM 408 O GLY A 30 4.508 16.297 17.191 1.00 1.00 O ATOM 0 H GLY A 30 3.550 17.647 13.560 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.549 18.652 15.511 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.089 18.310 16.419 1.00 1.00 H new ATOM 412 N ASN A 31 4.535 15.732 15.013 1.00 1.00 N ATOM 413 CA ASN A 31 5.076 14.398 15.255 1.00 1.00 C ATOM 414 C ASN A 31 6.122 14.056 14.204 1.00 1.00 C ATOM 415 O ASN A 31 6.575 14.926 13.462 1.00 1.00 O ATOM 416 CB ASN A 31 3.954 13.366 15.231 1.00 1.00 C ATOM 417 CG ASN A 31 3.704 12.831 16.635 1.00 1.00 C ATOM 418 OD1 ASN A 31 4.593 12.858 17.487 1.00 1.00 O ATOM 419 ND2 ASN A 31 2.492 12.346 16.878 1.00 1.00 N ATOM 0 H ASN A 31 4.364 15.947 14.031 1.00 1.00 H new ATOM 0 HA ASN A 31 5.548 14.384 16.237 1.00 1.00 H new ATOM 0 HB2 ASN A 31 3.043 13.817 14.838 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.218 12.546 14.563 1.00 1.00 H new ATOM 0 HD21 ASN A 31 2.267 11.976 17.801 1.00 1.00 H new ATOM 0 HD22 ASN A 31 1.786 12.344 16.141 1.00 1.00 H new ATOM 426 N THR A 32 6.507 12.785 14.144 1.00 1.00 N ATOM 427 CA THR A 32 7.505 12.337 13.180 1.00 1.00 C ATOM 428 C THR A 32 7.131 10.975 12.606 1.00 1.00 C ATOM 429 O THR A 32 6.659 10.094 13.324 1.00 1.00 O ATOM 430 CB THR A 32 8.877 12.262 13.845 1.00 1.00 C ATOM 431 OG1 THR A 32 9.896 12.279 12.858 1.00 1.00 O ATOM 432 CG2 THR A 32 9.000 11.005 14.701 1.00 1.00 C ATOM 0 H THR A 32 6.144 12.049 14.750 1.00 1.00 H new ATOM 0 HA THR A 32 7.540 13.058 12.363 1.00 1.00 H new ATOM 0 HB THR A 32 8.991 13.130 14.494 1.00 1.00 H new ATOM 0 HG1 THR A 32 9.513 12.550 11.997 1.00 1.00 H new ATOM 0 HG21 THR A 32 9.986 10.975 15.164 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.235 11.017 15.477 1.00 1.00 H new ATOM 0 HG23 THR A 32 8.866 10.123 14.074 1.00 1.00 H new ATOM 440 N VAL A 33 7.357 10.810 11.307 1.00 1.00 N ATOM 441 CA VAL A 33 7.061 9.557 10.623 1.00 1.00 C ATOM 442 C VAL A 33 8.291 9.106 9.850 1.00 1.00 C ATOM 443 O VAL A 33 9.313 9.787 9.852 1.00 1.00 O ATOM 444 CB VAL A 33 5.883 9.737 9.668 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.099 8.436 9.528 1.00 1.00 C ATOM 446 CG2 VAL A 33 4.966 10.861 10.148 1.00 1.00 C ATOM 0 H VAL A 33 7.747 11.534 10.704 1.00 1.00 H new ATOM 0 HA VAL A 33 6.794 8.801 11.361 1.00 1.00 H new ATOM 0 HB VAL A 33 6.279 10.008 8.689 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.264 8.586 8.843 1.00 1.00 H new ATOM 0 HG12 VAL A 33 5.754 7.657 9.137 1.00 1.00 H new ATOM 0 HG13 VAL A 33 4.718 8.134 10.504 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.133 10.973 9.454 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.582 10.619 11.139 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.528 11.794 10.194 1.00 1.00 H new ATOM 456 N LYS A 34 8.198 7.960 9.191 1.00 1.00 N ATOM 457 CA LYS A 34 9.322 7.439 8.422 1.00 1.00 C ATOM 458 C LYS A 34 9.021 7.481 6.930 1.00 1.00 C ATOM 459 O LYS A 34 8.045 6.893 6.464 1.00 1.00 O ATOM 460 CB LYS A 34 9.627 6.011 8.849 1.00 1.00 C ATOM 461 CG LYS A 34 10.737 5.984 9.892 1.00 1.00 C ATOM 462 CD LYS A 34 10.865 4.601 10.524 1.00 1.00 C ATOM 463 CE LYS A 34 12.298 4.085 10.440 1.00 1.00 C ATOM 464 NZ LYS A 34 12.815 3.708 11.786 1.00 1.00 N ATOM 0 H LYS A 34 7.362 7.376 9.172 1.00 1.00 H new ATOM 0 HA LYS A 34 10.192 8.066 8.617 1.00 1.00 H new ATOM 0 HB2 LYS A 34 8.728 5.548 9.256 1.00 1.00 H new ATOM 0 HB3 LYS A 34 9.923 5.422 7.981 1.00 1.00 H new ATOM 0 HG2 LYS A 34 11.683 6.264 9.428 1.00 1.00 H new ATOM 0 HG3 LYS A 34 10.531 6.723 10.666 1.00 1.00 H new ATOM 0 HD2 LYS A 34 10.552 4.645 11.567 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.195 3.905 10.020 1.00 1.00 H new ATOM 0 HE2 LYS A 34 12.338 3.221 9.777 1.00 1.00 H new ATOM 0 HE3 LYS A 34 12.938 4.851 10.003 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 13.773 3.313 11.692 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 12.846 4.551 12.395 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 12.188 2.996 12.212 1.00 1.00 H new ATOM 478 N ARG A 35 9.872 8.178 6.185 1.00 1.00 N ATOM 479 CA ARG A 35 9.711 8.300 4.742 1.00 1.00 C ATOM 480 C ARG A 35 10.876 7.630 4.025 1.00 1.00 C ATOM 481 O ARG A 35 11.748 7.037 4.659 1.00 1.00 O ATOM 482 CB ARG A 35 9.638 9.773 4.351 1.00 1.00 C ATOM 483 CG ARG A 35 8.224 10.313 4.498 1.00 1.00 C ATOM 484 CD ARG A 35 8.236 11.830 4.639 1.00 1.00 C ATOM 485 NE ARG A 35 6.877 12.334 4.730 1.00 1.00 N ATOM 486 CZ ARG A 35 6.138 12.557 3.648 1.00 1.00 C ATOM 487 NH1 ARG A 35 6.641 13.238 2.628 1.00 1.00 N ATOM 488 NH2 ARG A 35 4.896 12.096 3.585 1.00 1.00 N ATOM 0 H ARG A 35 10.684 8.669 6.560 1.00 1.00 H new ATOM 0 HA ARG A 35 8.785 7.806 4.447 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.318 10.352 4.976 1.00 1.00 H new ATOM 0 HB3 ARG A 35 9.971 9.895 3.320 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.629 10.029 3.630 1.00 1.00 H new ATOM 0 HG3 ARG A 35 7.748 9.866 5.371 1.00 1.00 H new ATOM 0 HD2 ARG A 35 8.798 12.116 5.528 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.742 12.278 3.784 1.00 1.00 H new ATOM 0 HE ARG A 35 6.479 12.522 5.650 1.00 1.00 H new ATOM 0 HH11 ARG A 35 7.597 13.592 2.673 1.00 1.00 H new ATOM 0 HH12 ARG A 35 6.072 13.408 1.798 1.00 1.00 H new ATOM 0 HH21 ARG A 35 4.507 11.570 4.367 1.00 1.00 H new ATOM 0 HH22 ARG A 35 4.330 12.268 2.754 1.00 1.00 H new ATOM 502 N CYS A 36 10.882 7.724 2.701 1.00 1.00 N ATOM 503 CA CYS A 36 11.938 7.124 1.893 1.00 1.00 C ATOM 504 C CYS A 36 12.831 8.206 1.298 1.00 1.00 C ATOM 505 O CYS A 36 12.344 9.156 0.684 1.00 1.00 O ATOM 506 CB CYS A 36 11.321 6.288 0.777 1.00 1.00 C ATOM 507 SG CYS A 36 12.393 4.939 0.260 1.00 1.00 S ATOM 0 H CYS A 36 10.166 8.211 2.162 1.00 1.00 H new ATOM 0 HA CYS A 36 12.546 6.482 2.530 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.368 5.882 1.115 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.109 6.929 -0.079 1.00 1.00 H new ATOM 512 N ASP A 37 14.140 8.056 1.483 1.00 1.00 N ATOM 513 CA ASP A 37 15.102 9.022 0.964 1.00 1.00 C ATOM 514 C ASP A 37 15.135 8.971 -0.558 1.00 1.00 C ATOM 515 O ASP A 37 15.996 9.649 -1.157 1.00 0.00 O ATOM 516 CB ASP A 37 16.490 8.727 1.524 1.00 1.00 C ATOM 517 CG ASP A 37 16.688 9.446 2.852 1.00 1.00 C ATOM 518 OD1 ASP A 37 16.690 10.695 2.858 1.00 1.00 O ATOM 519 OD2 ASP A 37 16.841 8.759 3.884 1.00 1.00 O ATOM 520 OXT ASP A 37 14.301 8.253 -1.148 1.00 0.00 O ATOM 0 H ASP A 37 14.558 7.275 1.988 1.00 1.00 H new ATOM 0 HA ASP A 37 14.796 10.021 1.275 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.613 7.653 1.662 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.252 9.046 0.813 1.00 1.00 H new TER 525 ASP A 37