USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 269 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 37 SER OG : rot -143:sc= 1.13 USER MOD Set 1.2: A 40 GLN : amide:sc= -0.798 K(o=0.34,f=-1.2!) USER MOD Set 2.1: A 16 ASN : amide:sc= -3.65! C(o=-9.8!,f=-9.5!) USER MOD Set 2.2: A 35 ASN : amide:sc= -6.11! C(o=-9.8!,f=-17!) USER MOD Single : A 1 GLY N :NH3+ 146:sc= 0.0266 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0745 K(o=-0.075,f=-1) USER MOD Single : A 6 THR OG1 : rot 180:sc= -1.35! USER MOD Single : A 8 SER OG : rot 100:sc= 2 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.51 USER MOD Single : A 19 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0141) USER MOD Single : A 23 GLN : amide:sc= -0.278 K(o=-0.28,f=-1.8!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.474 17.982 3.926 1.00 41.00 N ATOM 2 CA GLY A 1 15.458 17.597 2.527 1.00 1.15 C ATOM 3 C GLY A 1 14.057 17.572 1.948 1.00 24.22 C ATOM 4 O GLY A 1 13.091 17.295 2.658 1.00 14.52 O ATOM 0 H1 GLY A 1 16.236 17.473 4.417 1.00 41.00 H new ATOM 0 H2 GLY A 1 15.636 19.006 4.002 1.00 41.00 H new ATOM 0 H3 GLY A 1 14.561 17.743 4.362 1.00 41.00 H new ATOM 0 HA2 GLY A 1 16.072 18.293 1.955 1.00 1.15 H new ATOM 0 HA3 GLY A 1 15.910 16.611 2.420 1.00 1.15 H new ATOM 8 N SER A 2 13.947 17.864 0.655 1.00 34.45 N ATOM 9 CA SER A 2 12.654 17.879 -0.017 1.00 33.41 C ATOM 10 C SER A 2 12.705 17.072 -1.311 1.00 14.42 C ATOM 11 O SER A 2 13.709 17.085 -2.022 1.00 1.21 O ATOM 12 CB SER A 2 12.228 19.318 -0.315 1.00 54.34 C ATOM 13 OG SER A 2 13.001 19.871 -1.365 1.00 53.12 O ATOM 0 H SER A 2 14.738 18.093 0.053 1.00 34.45 H new ATOM 0 HA SER A 2 11.921 17.421 0.647 1.00 33.41 H new ATOM 0 HB2 SER A 2 11.172 19.339 -0.586 1.00 54.34 H new ATOM 0 HB3 SER A 2 12.339 19.927 0.582 1.00 54.34 H new ATOM 0 HG SER A 2 12.708 20.790 -1.538 1.00 53.12 H new ATOM 19 N GLN A 3 11.615 16.372 -1.607 1.00 74.12 N ATOM 20 CA GLN A 3 11.536 15.559 -2.816 1.00 35.44 C ATOM 21 C GLN A 3 10.085 15.259 -3.175 1.00 54.51 C ATOM 22 O GLN A 3 9.193 15.354 -2.331 1.00 55.15 O ATOM 23 CB GLN A 3 12.307 14.252 -2.626 1.00 64.34 C ATOM 24 CG GLN A 3 11.902 13.480 -1.380 1.00 40.12 C ATOM 25 CD GLN A 3 13.069 13.228 -0.446 1.00 71.01 C ATOM 26 OE1 GLN A 3 13.916 14.098 -0.243 1.00 63.54 O ATOM 27 NE2 GLN A 3 13.118 12.032 0.130 1.00 32.15 N ATOM 0 H GLN A 3 10.776 16.351 -1.028 1.00 74.12 H new ATOM 0 HA GLN A 3 11.985 16.123 -3.634 1.00 35.44 H new ATOM 0 HB2 GLN A 3 12.154 13.620 -3.500 1.00 64.34 H new ATOM 0 HB3 GLN A 3 13.373 14.473 -2.575 1.00 64.34 H new ATOM 0 HG2 GLN A 3 11.129 14.035 -0.848 1.00 40.12 H new ATOM 0 HG3 GLN A 3 11.464 12.526 -1.674 1.00 40.12 H new ATOM 0 HE21 GLN A 3 12.394 11.341 -0.067 1.00 32.15 H new ATOM 0 HE22 GLN A 3 13.879 11.805 0.770 1.00 32.15 H new ATOM 36 N ASP A 4 9.854 14.897 -4.432 1.00 23.45 N ATOM 37 CA ASP A 4 8.511 14.583 -4.904 1.00 60.11 C ATOM 38 C ASP A 4 8.512 13.305 -5.736 1.00 25.03 C ATOM 39 O ASP A 4 9.404 13.086 -6.556 1.00 24.15 O ATOM 40 CB ASP A 4 7.952 15.743 -5.728 1.00 43.23 C ATOM 41 CG ASP A 4 8.975 16.315 -6.691 1.00 75.55 C ATOM 42 OD1 ASP A 4 9.249 15.663 -7.720 1.00 31.20 O1- ATOM 43 OD2 ASP A 4 9.502 17.413 -6.414 1.00 31.32 O ATOM 0 H ASP A 4 10.581 14.814 -5.143 1.00 23.45 H new ATOM 0 HA ASP A 4 7.874 14.427 -4.033 1.00 60.11 H new ATOM 0 HB2 ASP A 4 7.082 15.401 -6.288 1.00 43.23 H new ATOM 0 HB3 ASP A 4 7.610 16.530 -5.056 1.00 43.23 H new ATOM 48 N VAL A 5 7.507 12.462 -5.520 1.00 51.44 N ATOM 49 CA VAL A 5 7.392 11.206 -6.251 1.00 64.54 C ATOM 50 C VAL A 5 6.042 11.098 -6.951 1.00 40.01 C ATOM 51 O VAL A 5 5.177 11.960 -6.792 1.00 50.21 O ATOM 52 CB VAL A 5 7.570 9.995 -5.316 1.00 23.54 C ATOM 53 CG1 VAL A 5 9.008 9.497 -5.354 1.00 42.30 C ATOM 54 CG2 VAL A 5 7.160 10.353 -3.896 1.00 11.51 C ATOM 0 H VAL A 5 6.761 12.626 -4.844 1.00 51.44 H new ATOM 0 HA VAL A 5 8.186 11.201 -6.997 1.00 64.54 H new ATOM 0 HB VAL A 5 6.922 9.191 -5.665 1.00 23.54 H new ATOM 0 HG11 VAL A 5 9.114 8.641 -4.687 1.00 42.30 H new ATOM 0 HG12 VAL A 5 9.263 9.199 -6.371 1.00 42.30 H new ATOM 0 HG13 VAL A 5 9.678 10.294 -5.031 1.00 42.30 H new ATOM 0 HG21 VAL A 5 7.292 9.486 -3.249 1.00 11.51 H new ATOM 0 HG22 VAL A 5 7.780 11.173 -3.534 1.00 11.51 H new ATOM 0 HG23 VAL A 5 6.113 10.657 -3.885 1.00 11.51 H new ATOM 64 N THR A 6 5.868 10.034 -7.728 1.00 21.00 N ATOM 65 CA THR A 6 4.623 9.813 -8.454 1.00 11.24 C ATOM 66 C THR A 6 4.381 10.918 -9.477 1.00 71.33 C ATOM 67 O THR A 6 4.653 12.090 -9.217 1.00 63.24 O ATOM 68 CB THR A 6 3.419 9.742 -7.496 1.00 24.23 C ATOM 69 OG1 THR A 6 3.866 9.837 -6.139 1.00 64.12 O ATOM 70 CG2 THR A 6 2.647 8.447 -7.693 1.00 70.24 C ATOM 0 H THR A 6 6.574 9.311 -7.871 1.00 21.00 H new ATOM 0 HA THR A 6 4.722 8.858 -8.971 1.00 11.24 H new ATOM 0 HB THR A 6 2.756 10.578 -7.718 1.00 24.23 H new ATOM 0 HG1 THR A 6 3.094 9.793 -5.537 1.00 64.12 H new ATOM 0 HG21 THR A 6 1.801 8.419 -7.006 1.00 70.24 H new ATOM 0 HG22 THR A 6 2.283 8.393 -8.719 1.00 70.24 H new ATOM 0 HG23 THR A 6 3.303 7.599 -7.496 1.00 70.24 H new ATOM 78 N CYS A 7 3.865 10.536 -10.641 1.00 22.42 N ATOM 79 CA CYS A 7 3.585 11.493 -11.704 1.00 3.13 C ATOM 80 C CYS A 7 2.161 11.326 -12.225 1.00 54.13 C ATOM 81 O CYS A 7 1.354 10.607 -11.636 1.00 53.04 O ATOM 82 CB CYS A 7 4.583 11.320 -12.851 1.00 35.01 C ATOM 83 SG CYS A 7 6.313 11.136 -12.311 1.00 73.32 S ATOM 0 H CYS A 7 3.632 9.570 -10.871 1.00 22.42 H new ATOM 0 HA CYS A 7 3.687 12.497 -11.291 1.00 3.13 H new ATOM 0 HB2 CYS A 7 4.301 10.444 -13.435 1.00 35.01 H new ATOM 0 HB3 CYS A 7 4.511 12.182 -13.514 1.00 35.01 H new ATOM 88 N SER A 8 1.859 11.995 -13.334 1.00 63.45 N ATOM 89 CA SER A 8 0.531 11.923 -13.933 1.00 23.15 C ATOM 90 C SER A 8 0.499 10.894 -15.059 1.00 33.12 C ATOM 91 O SER A 8 1.439 10.118 -15.235 1.00 22.42 O ATOM 92 CB SER A 8 0.116 13.295 -14.467 1.00 60.12 C ATOM 93 OG SER A 8 1.095 14.275 -14.172 1.00 1.03 O ATOM 0 H SER A 8 2.516 12.593 -13.836 1.00 63.45 H new ATOM 0 HA SER A 8 -0.174 11.613 -13.162 1.00 23.15 H new ATOM 0 HB2 SER A 8 -0.033 13.239 -15.545 1.00 60.12 H new ATOM 0 HB3 SER A 8 -0.838 13.586 -14.028 1.00 60.12 H new ATOM 0 HG SER A 8 1.646 14.436 -14.966 1.00 1.03 H new ATOM 99 N LEU A 9 -0.591 10.894 -15.819 1.00 24.41 N ATOM 100 CA LEU A 9 -0.748 9.961 -16.930 1.00 14.00 C ATOM 101 C LEU A 9 0.310 10.205 -18.001 1.00 33.45 C ATOM 102 O LEU A 9 1.193 9.374 -18.216 1.00 15.53 O ATOM 103 CB LEU A 9 -2.146 10.093 -17.538 1.00 2.54 C ATOM 104 CG LEU A 9 -3.299 10.237 -16.544 1.00 43.31 C ATOM 105 CD1 LEU A 9 -3.744 11.688 -16.450 1.00 13.42 C ATOM 106 CD2 LEU A 9 -4.465 9.346 -16.948 1.00 62.30 C ATOM 0 H LEU A 9 -1.378 11.529 -15.687 1.00 24.41 H new ATOM 0 HA LEU A 9 -0.620 8.950 -16.544 1.00 14.00 H new ATOM 0 HB2 LEU A 9 -2.152 10.959 -18.199 1.00 2.54 H new ATOM 0 HB3 LEU A 9 -2.335 9.217 -18.158 1.00 2.54 H new ATOM 0 HG LEU A 9 -2.948 9.921 -15.562 1.00 43.31 H new ATOM 0 HD11 LEU A 9 -4.565 11.771 -15.738 1.00 13.42 H new ATOM 0 HD12 LEU A 9 -2.909 12.304 -16.115 1.00 13.42 H new ATOM 0 HD13 LEU A 9 -4.077 12.031 -17.430 1.00 13.42 H new ATOM 0 HD21 LEU A 9 -5.277 9.461 -16.230 1.00 62.30 H new ATOM 0 HD22 LEU A 9 -4.815 9.632 -17.940 1.00 62.30 H new ATOM 0 HD23 LEU A 9 -4.140 8.306 -16.964 1.00 62.30 H new ATOM 118 N GLY A 10 0.217 11.352 -18.667 1.00 62.54 N ATOM 119 CA GLY A 10 1.174 11.685 -19.706 1.00 33.52 C ATOM 120 C GLY A 10 2.391 12.406 -19.162 1.00 43.14 C ATOM 121 O GLY A 10 2.827 13.412 -19.723 1.00 12.20 O ATOM 0 H GLY A 10 -0.503 12.056 -18.506 1.00 62.54 H new ATOM 0 HA2 GLY A 10 1.491 10.772 -20.210 1.00 33.52 H new ATOM 0 HA3 GLY A 10 0.689 12.311 -20.455 1.00 33.52 H new ATOM 125 N TYR A 11 2.941 11.892 -18.068 1.00 4.05 N ATOM 126 CA TYR A 11 4.114 12.497 -17.446 1.00 63.02 C ATOM 127 C TYR A 11 5.086 11.426 -16.959 1.00 51.34 C ATOM 128 O TYR A 11 4.679 10.320 -16.600 1.00 23.44 O ATOM 129 CB TYR A 11 3.694 13.389 -16.277 1.00 1.40 C ATOM 130 CG TYR A 11 2.940 14.630 -16.704 1.00 32.54 C ATOM 131 CD1 TYR A 11 1.616 14.553 -17.117 1.00 5.34 C ATOM 132 CD2 TYR A 11 3.553 15.877 -16.692 1.00 35.54 C ATOM 133 CE1 TYR A 11 0.924 15.683 -17.508 1.00 12.53 C ATOM 134 CE2 TYR A 11 2.867 17.012 -17.079 1.00 2.04 C ATOM 135 CZ TYR A 11 1.553 16.910 -17.487 1.00 25.24 C ATOM 136 OH TYR A 11 0.868 18.039 -17.874 1.00 2.02 O ATOM 0 H TYR A 11 2.594 11.058 -17.593 1.00 4.05 H new ATOM 0 HA TYR A 11 4.618 13.106 -18.196 1.00 63.02 H new ATOM 0 HB2 TYR A 11 3.070 12.811 -15.595 1.00 1.40 H new ATOM 0 HB3 TYR A 11 4.583 13.687 -15.720 1.00 1.40 H new ATOM 0 HD1 TYR A 11 1.119 13.594 -17.133 1.00 5.34 H new ATOM 0 HD2 TYR A 11 4.582 15.960 -16.375 1.00 35.54 H new ATOM 0 HE1 TYR A 11 -0.104 15.606 -17.829 1.00 12.53 H new ATOM 0 HE2 TYR A 11 3.357 17.974 -17.062 1.00 2.04 H new ATOM 0 HH TYR A 11 1.455 18.820 -17.799 1.00 2.02 H new ATOM 146 N PHE A 12 6.371 11.762 -16.949 1.00 1.30 N ATOM 147 CA PHE A 12 7.402 10.830 -16.507 1.00 1.42 C ATOM 148 C PHE A 12 8.474 11.552 -15.695 1.00 53.12 C ATOM 149 O PHE A 12 8.719 12.746 -15.864 1.00 61.14 O ATOM 150 CB PHE A 12 8.041 10.135 -17.711 1.00 0.11 C ATOM 151 CG PHE A 12 8.872 11.052 -18.563 1.00 73.33 C ATOM 152 CD1 PHE A 12 8.269 11.989 -19.387 1.00 71.12 C ATOM 153 CD2 PHE A 12 10.255 10.977 -18.538 1.00 15.11 C ATOM 154 CE1 PHE A 12 9.031 12.833 -20.172 1.00 20.32 C ATOM 155 CE2 PHE A 12 11.023 11.820 -19.320 1.00 73.11 C ATOM 156 CZ PHE A 12 10.410 12.749 -20.137 1.00 54.14 C ATOM 0 H PHE A 12 6.724 12.673 -17.242 1.00 1.30 H new ATOM 0 HA PHE A 12 6.931 10.080 -15.871 1.00 1.42 H new ATOM 0 HB2 PHE A 12 8.666 9.315 -17.357 1.00 0.11 H new ATOM 0 HB3 PHE A 12 7.255 9.695 -18.325 1.00 0.11 H new ATOM 0 HD1 PHE A 12 7.192 12.060 -19.416 1.00 71.12 H new ATOM 0 HD2 PHE A 12 10.739 10.252 -17.900 1.00 15.11 H new ATOM 0 HE1 PHE A 12 8.550 13.557 -20.812 1.00 20.32 H new ATOM 0 HE2 PHE A 12 12.100 11.752 -19.292 1.00 73.11 H new ATOM 0 HZ PHE A 12 11.007 13.409 -20.748 1.00 54.14 H new ATOM 166 N PRO A 13 9.127 10.809 -14.789 1.00 11.43 N ATOM 167 CA PRO A 13 10.183 11.355 -13.931 1.00 0.15 C ATOM 168 C PRO A 13 11.448 11.693 -14.713 1.00 33.31 C ATOM 169 O PRO A 13 11.625 11.252 -15.849 1.00 0.12 O ATOM 170 CB PRO A 13 10.455 10.222 -12.938 1.00 13.35 C ATOM 171 CG PRO A 13 10.041 8.983 -13.654 1.00 15.23 C ATOM 172 CD PRO A 13 8.886 9.379 -14.533 1.00 30.44 C ATOM 0 HA PRO A 13 9.882 12.290 -13.459 1.00 0.15 H new ATOM 0 HB2 PRO A 13 11.508 10.185 -12.659 1.00 13.35 H new ATOM 0 HB3 PRO A 13 9.886 10.357 -12.018 1.00 13.35 H new ATOM 0 HG2 PRO A 13 10.863 8.582 -14.247 1.00 15.23 H new ATOM 0 HG3 PRO A 13 9.747 8.205 -12.950 1.00 15.23 H new ATOM 0 HD2 PRO A 13 8.869 8.802 -15.458 1.00 30.44 H new ATOM 0 HD3 PRO A 13 7.929 9.215 -14.037 1.00 30.44 H new ATOM 180 N CYS A 14 12.328 12.476 -14.097 1.00 51.32 N ATOM 181 CA CYS A 14 13.578 12.873 -14.734 1.00 54.35 C ATOM 182 C CYS A 14 14.732 11.997 -14.258 1.00 5.43 C ATOM 183 O CYS A 14 15.194 11.115 -14.980 1.00 42.21 O ATOM 184 CB CYS A 14 13.880 14.343 -14.438 1.00 21.41 C ATOM 185 SG CYS A 14 13.043 15.515 -15.553 1.00 74.23 S ATOM 0 H CYS A 14 12.198 12.848 -13.156 1.00 51.32 H new ATOM 0 HA CYS A 14 13.467 12.742 -15.810 1.00 54.35 H new ATOM 0 HB2 CYS A 14 13.587 14.563 -13.411 1.00 21.41 H new ATOM 0 HB3 CYS A 14 14.956 14.502 -14.504 1.00 21.41 H new ATOM 190 N GLY A 15 15.194 12.249 -13.038 1.00 31.12 N ATOM 191 CA GLY A 15 16.292 11.476 -12.486 1.00 15.41 C ATOM 192 C GLY A 15 16.182 11.304 -10.984 1.00 31.33 C ATOM 193 O GLY A 15 15.121 10.956 -10.468 1.00 73.43 O ATOM 0 H GLY A 15 14.828 12.974 -12.421 1.00 31.12 H new ATOM 0 HA2 GLY A 15 16.316 10.495 -12.960 1.00 15.41 H new ATOM 0 HA3 GLY A 15 17.235 11.968 -12.724 1.00 15.41 H new ATOM 197 N ASN A 16 17.282 11.549 -10.280 1.00 33.10 N ATOM 198 CA ASN A 16 17.306 11.417 -8.827 1.00 71.02 C ATOM 199 C ASN A 16 16.170 12.212 -8.190 1.00 11.40 C ATOM 200 O ASN A 16 15.426 11.693 -7.358 1.00 62.31 O ATOM 201 CB ASN A 16 18.650 11.892 -8.273 1.00 35.44 C ATOM 202 CG ASN A 16 19.139 13.158 -8.950 1.00 32.31 C ATOM 203 OD1 ASN A 16 18.924 14.264 -8.453 1.00 32.52 O ATOM 204 ND2 ASN A 16 19.802 13.001 -10.090 1.00 51.23 N ATOM 0 H ASN A 16 18.169 11.840 -10.692 1.00 33.10 H new ATOM 0 HA ASN A 16 17.171 10.364 -8.580 1.00 71.02 H new ATOM 0 HB2 ASN A 16 18.556 12.069 -7.202 1.00 35.44 H new ATOM 0 HB3 ASN A 16 19.392 11.104 -8.402 1.00 35.44 H new ATOM 0 HD21 ASN A 16 20.156 13.816 -10.590 1.00 51.23 H new ATOM 0 HD22 ASN A 16 19.957 12.065 -10.465 1.00 51.23 H new ATOM 211 N ILE A 17 16.043 13.474 -8.588 1.00 74.25 N ATOM 212 CA ILE A 17 14.997 14.340 -8.058 1.00 60.43 C ATOM 213 C ILE A 17 13.613 13.761 -8.330 1.00 73.23 C ATOM 214 O ILE A 17 12.642 14.097 -7.651 1.00 72.40 O ATOM 215 CB ILE A 17 15.078 15.754 -8.662 1.00 33.11 C ATOM 216 CG1 ILE A 17 16.412 16.411 -8.303 1.00 72.11 C ATOM 217 CG2 ILE A 17 13.914 16.605 -8.174 1.00 44.04 C ATOM 218 CD1 ILE A 17 16.957 17.307 -9.392 1.00 50.34 C ATOM 0 H ILE A 17 16.651 13.919 -9.275 1.00 74.25 H new ATOM 0 HA ILE A 17 15.156 14.404 -6.981 1.00 60.43 H new ATOM 0 HB ILE A 17 15.015 15.674 -9.747 1.00 33.11 H new ATOM 0 HG12 ILE A 17 16.286 16.996 -7.392 1.00 72.11 H new ATOM 0 HG13 ILE A 17 17.143 15.633 -8.084 1.00 72.11 H new ATOM 0 HG21 ILE A 17 13.985 17.602 -8.609 1.00 44.04 H new ATOM 0 HG22 ILE A 17 12.974 16.143 -8.476 1.00 44.04 H new ATOM 0 HG23 ILE A 17 13.949 16.680 -7.087 1.00 44.04 H new ATOM 0 HD11 ILE A 17 17.904 17.738 -9.068 1.00 50.34 H new ATOM 0 HD12 ILE A 17 17.115 16.723 -10.298 1.00 50.34 H new ATOM 0 HD13 ILE A 17 16.245 18.107 -9.596 1.00 50.34 H new ATOM 230 N THR A 18 13.529 12.885 -9.328 1.00 11.14 N ATOM 231 CA THR A 18 12.264 12.258 -9.690 1.00 24.42 C ATOM 232 C THR A 18 11.275 13.286 -10.226 1.00 70.44 C ATOM 233 O THR A 18 10.065 13.057 -10.226 1.00 24.13 O ATOM 234 CB THR A 18 11.632 11.533 -8.487 1.00 30.12 C ATOM 235 OG1 THR A 18 12.628 11.281 -7.488 1.00 71.34 O ATOM 236 CG2 THR A 18 10.997 10.220 -8.919 1.00 43.01 C ATOM 0 H THR A 18 14.322 12.594 -9.899 1.00 11.14 H new ATOM 0 HA THR A 18 12.484 11.529 -10.470 1.00 24.42 H new ATOM 0 HB THR A 18 10.855 12.175 -8.071 1.00 30.12 H new ATOM 0 HG1 THR A 18 12.218 10.821 -6.726 1.00 71.34 H new ATOM 0 HG21 THR A 18 10.557 9.726 -8.053 1.00 43.01 H new ATOM 0 HG22 THR A 18 10.220 10.417 -9.657 1.00 43.01 H new ATOM 0 HG23 THR A 18 11.758 9.574 -9.357 1.00 43.01 H new ATOM 244 N LYS A 19 11.796 14.418 -10.685 1.00 11.34 N ATOM 245 CA LYS A 19 10.959 15.482 -11.227 1.00 15.30 C ATOM 246 C LYS A 19 10.138 14.979 -12.409 1.00 40.44 C ATOM 247 O LYS A 19 10.688 14.582 -13.437 1.00 13.42 O ATOM 248 CB LYS A 19 11.822 16.668 -11.660 1.00 3.04 C ATOM 249 CG LYS A 19 11.018 17.899 -12.045 1.00 63.33 C ATOM 250 CD LYS A 19 11.089 18.165 -13.540 1.00 22.22 C ATOM 251 CE LYS A 19 11.940 19.388 -13.847 1.00 41.55 C ATOM 252 NZ LYS A 19 11.401 20.162 -15.001 1.00 30.14 N1+ ATOM 0 H LYS A 19 12.795 14.623 -10.693 1.00 11.34 H new ATOM 0 HA LYS A 19 10.274 15.806 -10.443 1.00 15.30 H new ATOM 0 HB2 LYS A 19 12.501 16.928 -10.848 1.00 3.04 H new ATOM 0 HB3 LYS A 19 12.438 16.368 -12.507 1.00 3.04 H new ATOM 0 HG2 LYS A 19 9.978 17.764 -11.747 1.00 63.33 H new ATOM 0 HG3 LYS A 19 11.395 18.766 -11.502 1.00 63.33 H new ATOM 0 HD2 LYS A 19 11.505 17.294 -14.047 1.00 22.22 H new ATOM 0 HD3 LYS A 19 10.083 18.312 -13.933 1.00 22.22 H new ATOM 0 HE2 LYS A 19 11.984 20.030 -12.967 1.00 41.55 H new ATOM 0 HE3 LYS A 19 12.961 19.075 -14.065 1.00 41.55 H new ATOM 0 HZ1 LYS A 19 11.958 21.032 -15.126 1.00 30.14 H new ATOM 0 HZ2 LYS A 19 11.461 19.585 -15.864 1.00 30.14 H new ATOM 0 HZ3 LYS A 19 10.408 20.410 -14.819 1.00 30.14 H new ATOM 266 N CYS A 20 8.817 14.999 -12.258 1.00 25.11 N ATOM 267 CA CYS A 20 7.919 14.545 -13.314 1.00 23.42 C ATOM 268 C CYS A 20 7.701 15.643 -14.351 1.00 32.43 C ATOM 269 O CYS A 20 7.545 16.815 -14.005 1.00 73.14 O ATOM 270 CB CYS A 20 6.577 14.115 -12.720 1.00 74.12 C ATOM 271 SG CYS A 20 6.720 12.952 -11.324 1.00 52.15 S ATOM 0 H CYS A 20 8.345 15.325 -11.415 1.00 25.11 H new ATOM 0 HA CYS A 20 8.381 13.690 -13.808 1.00 23.42 H new ATOM 0 HB2 CYS A 20 6.039 15.002 -12.386 1.00 74.12 H new ATOM 0 HB3 CYS A 20 5.976 13.653 -13.504 1.00 74.12 H new ATOM 276 N ILE A 21 7.691 15.255 -15.621 1.00 2.33 N ATOM 277 CA ILE A 21 7.491 16.206 -16.708 1.00 14.13 C ATOM 278 C ILE A 21 6.598 15.618 -17.795 1.00 51.42 C ATOM 279 O ILE A 21 6.440 14.402 -17.913 1.00 13.32 O ATOM 280 CB ILE A 21 8.830 16.635 -17.336 1.00 31.42 C ATOM 281 CG1 ILE A 21 9.770 15.434 -17.454 1.00 62.44 C ATOM 282 CG2 ILE A 21 9.474 17.739 -16.510 1.00 74.43 C ATOM 283 CD1 ILE A 21 10.728 15.528 -18.622 1.00 33.00 C ATOM 0 H ILE A 21 7.819 14.289 -15.923 1.00 2.33 H new ATOM 0 HA ILE A 21 7.006 17.081 -16.276 1.00 14.13 H new ATOM 0 HB ILE A 21 8.637 17.022 -18.336 1.00 31.42 H new ATOM 0 HG12 ILE A 21 10.343 15.339 -16.532 1.00 62.44 H new ATOM 0 HG13 ILE A 21 9.175 14.526 -17.555 1.00 62.44 H new ATOM 0 HG21 ILE A 21 10.419 18.031 -16.967 1.00 74.43 H new ATOM 0 HG22 ILE A 21 8.808 18.601 -16.472 1.00 74.43 H new ATOM 0 HG23 ILE A 21 9.657 17.377 -15.498 1.00 74.43 H new ATOM 0 HD11 ILE A 21 11.364 14.643 -18.643 1.00 33.00 H new ATOM 0 HD12 ILE A 21 10.163 15.592 -19.552 1.00 33.00 H new ATOM 0 HD13 ILE A 21 11.349 16.417 -18.513 1.00 33.00 H new ATOM 295 N PRO A 22 6.001 16.498 -18.611 1.00 14.52 N ATOM 296 CA PRO A 22 5.115 16.090 -19.706 1.00 73.31 C ATOM 297 C PRO A 22 5.871 15.405 -20.838 1.00 11.33 C ATOM 298 O PRO A 22 6.939 15.860 -21.247 1.00 2.41 O ATOM 299 CB PRO A 22 4.512 17.413 -20.187 1.00 63.32 C ATOM 300 CG PRO A 22 5.514 18.446 -19.806 1.00 11.44 C ATOM 301 CD PRO A 22 6.143 17.962 -18.528 1.00 61.02 C ATOM 0 HA PRO A 22 4.372 15.362 -19.380 1.00 73.31 H new ATOM 0 HB2 PRO A 22 4.344 17.403 -21.264 1.00 63.32 H new ATOM 0 HB3 PRO A 22 3.548 17.603 -19.715 1.00 63.32 H new ATOM 0 HG2 PRO A 22 6.264 18.569 -20.588 1.00 11.44 H new ATOM 0 HG3 PRO A 22 5.039 19.417 -19.664 1.00 11.44 H new ATOM 0 HD2 PRO A 22 7.189 18.261 -18.456 1.00 61.02 H new ATOM 0 HD3 PRO A 22 5.635 18.366 -17.652 1.00 61.02 H new ATOM 309 N GLN A 23 5.311 14.310 -21.341 1.00 54.53 N ATOM 310 CA GLN A 23 5.934 13.563 -22.428 1.00 15.34 C ATOM 311 C GLN A 23 6.337 14.494 -23.567 1.00 71.50 C ATOM 312 O GLN A 23 7.259 14.198 -24.327 1.00 53.45 O ATOM 313 CB GLN A 23 4.980 12.486 -22.947 1.00 64.42 C ATOM 314 CG GLN A 23 5.404 11.072 -22.582 1.00 52.41 C ATOM 315 CD GLN A 23 4.540 10.468 -21.493 1.00 64.42 C ATOM 316 OE1 GLN A 23 3.333 10.296 -21.665 1.00 33.40 O ATOM 317 NE2 GLN A 23 5.156 10.140 -20.363 1.00 12.20 N ATOM 0 H GLN A 23 4.427 13.920 -21.014 1.00 54.53 H new ATOM 0 HA GLN A 23 6.833 13.085 -22.039 1.00 15.34 H new ATOM 0 HB2 GLN A 23 3.983 12.672 -22.548 1.00 64.42 H new ATOM 0 HB3 GLN A 23 4.909 12.567 -24.032 1.00 64.42 H new ATOM 0 HG2 GLN A 23 5.357 10.442 -23.470 1.00 52.41 H new ATOM 0 HG3 GLN A 23 6.443 11.082 -22.253 1.00 52.41 H new ATOM 0 HE21 GLN A 23 6.158 10.300 -20.264 1.00 12.20 H new ATOM 0 HE22 GLN A 23 4.627 9.728 -19.595 1.00 12.20 H new ATOM 326 N PHE A 24 5.640 15.620 -23.680 1.00 34.11 N ATOM 327 CA PHE A 24 5.925 16.594 -24.727 1.00 54.14 C ATOM 328 C PHE A 24 7.405 16.964 -24.738 1.00 62.45 C ATOM 329 O PHE A 24 7.952 17.346 -25.773 1.00 71.15 O ATOM 330 CB PHE A 24 5.075 17.851 -24.528 1.00 1.21 C ATOM 331 CG PHE A 24 4.733 18.552 -25.813 1.00 32.54 C ATOM 332 CD1 PHE A 24 3.788 18.022 -26.675 1.00 13.42 C ATOM 333 CD2 PHE A 24 5.357 19.741 -26.154 1.00 45.31 C ATOM 334 CE1 PHE A 24 3.472 18.665 -27.857 1.00 41.41 C ATOM 335 CE2 PHE A 24 5.045 20.388 -27.335 1.00 44.54 C ATOM 336 CZ PHE A 24 4.100 19.850 -28.187 1.00 64.10 C ATOM 0 H PHE A 24 4.874 15.880 -23.059 1.00 34.11 H new ATOM 0 HA PHE A 24 5.675 16.142 -25.687 1.00 54.14 H new ATOM 0 HB2 PHE A 24 4.153 17.579 -24.015 1.00 1.21 H new ATOM 0 HB3 PHE A 24 5.610 18.543 -23.877 1.00 1.21 H new ATOM 0 HD1 PHE A 24 3.293 17.096 -26.421 1.00 13.42 H new ATOM 0 HD2 PHE A 24 6.095 20.167 -25.490 1.00 45.31 H new ATOM 0 HE1 PHE A 24 2.734 18.241 -28.522 1.00 41.41 H new ATOM 0 HE2 PHE A 24 5.540 21.313 -27.591 1.00 44.54 H new ATOM 0 HZ PHE A 24 3.853 20.355 -29.109 1.00 64.10 H new ATOM 346 N TRP A 25 8.047 16.847 -23.581 1.00 74.02 N ATOM 347 CA TRP A 25 9.464 17.170 -23.457 1.00 70.45 C ATOM 348 C TRP A 25 10.291 15.908 -23.237 1.00 34.44 C ATOM 349 O TRP A 25 11.231 15.903 -22.442 1.00 62.02 O ATOM 350 CB TRP A 25 9.686 18.149 -22.303 1.00 43.35 C ATOM 351 CG TRP A 25 8.666 19.245 -22.250 1.00 1.52 C ATOM 352 CD1 TRP A 25 7.927 19.728 -23.292 1.00 73.04 C ATOM 353 CD2 TRP A 25 8.275 19.996 -21.096 1.00 30.10 C ATOM 354 NE1 TRP A 25 7.099 20.734 -22.854 1.00 2.42 N ATOM 355 CE2 TRP A 25 7.293 20.917 -21.511 1.00 2.34 C ATOM 356 CE3 TRP A 25 8.657 19.979 -19.752 1.00 55.40 C ATOM 357 CZ2 TRP A 25 6.691 21.811 -20.630 1.00 13.35 C ATOM 358 CZ3 TRP A 25 8.059 20.868 -18.878 1.00 75.13 C ATOM 359 CH2 TRP A 25 7.084 21.773 -19.319 1.00 61.15 C ATOM 0 H TRP A 25 7.609 16.531 -22.716 1.00 74.02 H new ATOM 0 HA TRP A 25 9.788 17.637 -24.387 1.00 70.45 H new ATOM 0 HB2 TRP A 25 9.668 17.600 -21.362 1.00 43.35 H new ATOM 0 HB3 TRP A 25 10.678 18.590 -22.396 1.00 43.35 H new ATOM 0 HD1 TRP A 25 7.985 19.372 -24.310 1.00 73.04 H new ATOM 0 HE1 TRP A 25 6.446 21.259 -23.435 1.00 2.42 H new ATOM 0 HE3 TRP A 25 9.406 19.284 -19.402 1.00 55.40 H new ATOM 0 HZ2 TRP A 25 5.940 22.510 -20.969 1.00 13.35 H new ATOM 0 HZ3 TRP A 25 8.348 20.865 -17.837 1.00 75.13 H new ATOM 0 HH2 TRP A 25 6.634 22.453 -18.611 1.00 61.15 H new ATOM 370 N ARG A 26 9.937 14.841 -23.945 1.00 72.11 N ATOM 371 CA ARG A 26 10.647 13.574 -23.824 1.00 44.34 C ATOM 372 C ARG A 26 11.462 13.286 -25.083 1.00 34.12 C ATOM 373 O ARG A 26 10.959 13.400 -26.201 1.00 4.02 O ATOM 374 CB ARG A 26 9.660 12.433 -23.573 1.00 54.21 C ATOM 375 CG ARG A 26 10.321 11.146 -23.107 1.00 15.41 C ATOM 376 CD ARG A 26 9.387 10.325 -22.233 1.00 34.34 C ATOM 377 NE ARG A 26 9.518 8.892 -22.485 1.00 21.14 N ATOM 378 CZ ARG A 26 10.564 8.170 -22.097 1.00 52.11 C ATOM 379 NH1 ARG A 26 11.563 8.744 -21.441 1.00 33.31 N1+ ATOM 380 NH2 ARG A 26 10.611 6.872 -22.364 1.00 74.14 N ATOM 0 H ARG A 26 9.162 14.829 -24.609 1.00 72.11 H new ATOM 0 HA ARG A 26 11.329 13.648 -22.977 1.00 44.34 H new ATOM 0 HB2 ARG A 26 8.934 12.750 -22.824 1.00 54.21 H new ATOM 0 HB3 ARG A 26 9.106 12.235 -24.491 1.00 54.21 H new ATOM 0 HG2 ARG A 26 10.623 10.557 -23.973 1.00 15.41 H new ATOM 0 HG3 ARG A 26 11.228 11.382 -22.550 1.00 15.41 H new ATOM 0 HD2 ARG A 26 9.600 10.529 -21.184 1.00 34.34 H new ATOM 0 HD3 ARG A 26 8.357 10.632 -22.415 1.00 34.34 H new ATOM 0 HE ARG A 26 8.765 8.420 -22.986 1.00 21.14 H new ATOM 0 HH11 ARG A 26 11.530 9.742 -21.233 1.00 33.31 H new ATOM 0 HH12 ARG A 26 12.365 8.188 -21.144 1.00 33.31 H new ATOM 0 HH21 ARG A 26 9.844 6.427 -22.868 1.00 74.14 H new ATOM 0 HH22 ARG A 26 11.414 6.319 -22.066 1.00 74.14 H new ATOM 394 N CYS A 27 12.723 12.914 -24.892 1.00 24.43 N ATOM 395 CA CYS A 27 13.609 12.611 -26.009 1.00 3.43 C ATOM 396 C CYS A 27 13.552 13.714 -27.062 1.00 22.01 C ATOM 397 O CYS A 27 13.689 13.453 -28.257 1.00 25.10 O ATOM 398 CB CYS A 27 13.231 11.269 -26.639 1.00 14.30 C ATOM 399 SG CYS A 27 13.601 9.826 -25.591 1.00 72.31 S ATOM 0 H CYS A 27 13.155 12.815 -23.973 1.00 24.43 H new ATOM 0 HA CYS A 27 14.628 12.550 -25.626 1.00 3.43 H new ATOM 0 HB2 CYS A 27 12.165 11.275 -26.868 1.00 14.30 H new ATOM 0 HB3 CYS A 27 13.760 11.162 -27.586 1.00 14.30 H new ATOM 404 N ASP A 28 13.350 14.946 -26.611 1.00 34.24 N ATOM 405 CA ASP A 28 13.277 16.090 -27.513 1.00 30.42 C ATOM 406 C ASP A 28 14.646 16.743 -27.676 1.00 70.32 C ATOM 407 O ASP A 28 14.935 17.355 -28.703 1.00 53.53 O ATOM 408 CB ASP A 28 12.269 17.115 -26.991 1.00 71.41 C ATOM 409 CG ASP A 28 12.871 18.042 -25.953 1.00 53.01 C ATOM 410 OD1 ASP A 28 13.527 17.540 -25.017 1.00 75.04 O ATOM 411 OD2 ASP A 28 12.685 19.271 -26.078 1.00 4.11 O1- ATOM 0 H ASP A 28 13.234 15.179 -25.625 1.00 34.24 H new ATOM 0 HA ASP A 28 12.947 15.731 -28.488 1.00 30.42 H new ATOM 0 HB2 ASP A 28 11.890 17.705 -27.825 1.00 71.41 H new ATOM 0 HB3 ASP A 28 11.416 16.593 -26.557 1.00 71.41 H new ATOM 416 N GLY A 29 15.486 16.607 -26.654 1.00 22.14 N ATOM 417 CA GLY A 29 16.815 17.189 -26.704 1.00 52.51 C ATOM 418 C GLY A 29 16.920 18.463 -25.889 1.00 50.12 C ATOM 419 O GLY A 29 17.684 19.365 -26.232 1.00 51.43 O ATOM 0 H GLY A 29 15.270 16.105 -25.793 1.00 22.14 H new ATOM 0 HA2 GLY A 29 17.540 16.464 -26.334 1.00 52.51 H new ATOM 0 HA3 GLY A 29 17.077 17.402 -27.741 1.00 52.51 H new ATOM 423 N GLN A 30 16.150 18.539 -24.809 1.00 70.42 N ATOM 424 CA GLN A 30 16.158 19.712 -23.944 1.00 2.40 C ATOM 425 C GLN A 30 16.614 19.348 -22.536 1.00 11.35 C ATOM 426 O GLN A 30 16.278 18.283 -22.019 1.00 0.41 O ATOM 427 CB GLN A 30 14.767 20.346 -23.896 1.00 4.25 C ATOM 428 CG GLN A 30 14.595 21.512 -24.856 1.00 61.11 C ATOM 429 CD GLN A 30 15.015 22.836 -24.249 1.00 73.43 C ATOM 430 OE1 GLN A 30 15.869 22.882 -23.364 1.00 34.12 O ATOM 431 NE2 GLN A 30 14.415 23.922 -24.723 1.00 32.30 N ATOM 0 H GLN A 30 15.512 17.801 -24.512 1.00 70.42 H new ATOM 0 HA GLN A 30 16.863 20.433 -24.358 1.00 2.40 H new ATOM 0 HB2 GLN A 30 14.022 19.584 -24.126 1.00 4.25 H new ATOM 0 HB3 GLN A 30 14.569 20.690 -22.881 1.00 4.25 H new ATOM 0 HG2 GLN A 30 15.182 21.327 -25.755 1.00 61.11 H new ATOM 0 HG3 GLN A 30 13.551 21.573 -25.164 1.00 61.11 H new ATOM 0 HE21 GLN A 30 13.712 23.837 -25.457 1.00 32.30 H new ATOM 0 HE22 GLN A 30 14.657 24.841 -24.353 1.00 32.30 H new ATOM 440 N VAL A 31 17.383 20.241 -21.918 1.00 54.44 N ATOM 441 CA VAL A 31 17.884 20.014 -20.569 1.00 22.34 C ATOM 442 C VAL A 31 16.868 20.458 -19.523 1.00 62.21 C ATOM 443 O VAL A 31 17.189 20.570 -18.339 1.00 40.44 O ATOM 444 CB VAL A 31 19.210 20.760 -20.330 1.00 11.30 C ATOM 445 CG1 VAL A 31 19.901 20.236 -19.080 1.00 23.10 C ATOM 446 CG2 VAL A 31 20.118 20.635 -21.543 1.00 41.42 C ATOM 0 H VAL A 31 17.672 21.128 -22.331 1.00 54.44 H new ATOM 0 HA VAL A 31 18.056 18.942 -20.472 1.00 22.34 H new ATOM 0 HB VAL A 31 18.989 21.816 -20.178 1.00 11.30 H new ATOM 0 HG11 VAL A 31 20.836 20.775 -18.928 1.00 23.10 H new ATOM 0 HG12 VAL A 31 19.252 20.384 -18.217 1.00 23.10 H new ATOM 0 HG13 VAL A 31 20.111 19.173 -19.199 1.00 23.10 H new ATOM 0 HG21 VAL A 31 21.050 21.168 -21.356 1.00 41.42 H new ATOM 0 HG22 VAL A 31 20.333 19.583 -21.730 1.00 41.42 H new ATOM 0 HG23 VAL A 31 19.623 21.064 -22.414 1.00 41.42 H new ATOM 456 N ASP A 32 15.641 20.709 -19.967 1.00 24.30 N ATOM 457 CA ASP A 32 14.577 21.139 -19.069 1.00 33.10 C ATOM 458 C ASP A 32 14.664 20.409 -17.733 1.00 32.30 C ATOM 459 O ASP A 32 14.490 21.009 -16.672 1.00 72.13 O ATOM 460 CB ASP A 32 13.209 20.894 -19.710 1.00 64.51 C ATOM 461 CG ASP A 32 13.109 21.486 -21.102 1.00 74.22 C ATOM 462 OD1 ASP A 32 13.629 22.601 -21.312 1.00 44.50 O ATOM 463 OD2 ASP A 32 12.509 20.832 -21.982 1.00 24.02 O1- ATOM 0 H ASP A 32 15.359 20.622 -20.943 1.00 24.30 H new ATOM 0 HA ASP A 32 14.699 22.207 -18.887 1.00 33.10 H new ATOM 0 HB2 ASP A 32 13.021 19.822 -19.760 1.00 64.51 H new ATOM 0 HB3 ASP A 32 12.432 21.325 -19.078 1.00 64.51 H new ATOM 468 N CYS A 33 14.933 19.109 -17.791 1.00 45.20 N ATOM 469 CA CYS A 33 15.043 18.295 -16.587 1.00 53.03 C ATOM 470 C CYS A 33 16.034 18.910 -15.602 1.00 41.14 C ATOM 471 O CYS A 33 16.706 19.892 -15.915 1.00 22.34 O ATOM 472 CB CYS A 33 15.479 16.872 -16.945 1.00 14.51 C ATOM 473 SG CYS A 33 14.097 15.718 -17.220 1.00 30.50 S ATOM 0 H CYS A 33 15.079 18.596 -18.661 1.00 45.20 H new ATOM 0 HA CYS A 33 14.062 18.259 -16.113 1.00 53.03 H new ATOM 0 HB2 CYS A 33 16.093 16.907 -17.845 1.00 14.51 H new ATOM 0 HB3 CYS A 33 16.108 16.484 -16.144 1.00 14.51 H new ATOM 478 N ASP A 34 16.116 18.325 -14.413 1.00 25.45 N ATOM 479 CA ASP A 34 17.026 18.814 -13.382 1.00 64.13 C ATOM 480 C ASP A 34 18.221 17.879 -13.224 1.00 43.32 C ATOM 481 O ASP A 34 19.205 18.220 -12.569 1.00 23.32 O ATOM 482 CB ASP A 34 16.291 18.953 -12.048 1.00 24.44 C ATOM 483 CG ASP A 34 15.241 20.045 -12.077 1.00 71.11 C ATOM 484 OD1 ASP A 34 15.317 20.918 -12.965 1.00 42.44 O1- ATOM 485 OD2 ASP A 34 14.342 20.027 -11.210 1.00 60.43 O ATOM 0 H ASP A 34 15.564 17.512 -14.138 1.00 25.45 H new ATOM 0 HA ASP A 34 17.392 19.793 -13.690 1.00 64.13 H new ATOM 0 HB2 ASP A 34 15.817 18.004 -11.797 1.00 24.44 H new ATOM 0 HB3 ASP A 34 17.012 19.168 -11.260 1.00 24.44 H new ATOM 490 N ASN A 35 18.128 16.699 -13.828 1.00 73.14 N ATOM 491 CA ASN A 35 19.201 15.714 -13.753 1.00 54.24 C ATOM 492 C ASN A 35 19.712 15.360 -15.146 1.00 3.24 C ATOM 493 O ASN A 35 20.501 14.430 -15.311 1.00 12.21 O ATOM 494 CB ASN A 35 18.713 14.451 -13.041 1.00 52.35 C ATOM 495 CG ASN A 35 17.816 14.763 -11.858 1.00 40.42 C ATOM 496 OD1 ASN A 35 18.290 15.156 -10.792 1.00 62.11 O ATOM 497 ND2 ASN A 35 16.512 14.590 -12.043 1.00 34.02 N ATOM 0 H ASN A 35 17.320 16.401 -14.375 1.00 73.14 H new ATOM 0 HA ASN A 35 20.022 16.150 -13.184 1.00 54.24 H new ATOM 0 HB2 ASN A 35 18.171 13.825 -13.749 1.00 52.35 H new ATOM 0 HB3 ASN A 35 19.573 13.875 -12.699 1.00 52.35 H new ATOM 0 HD21 ASN A 35 15.859 14.785 -11.284 1.00 34.02 H new ATOM 0 HD22 ASN A 35 16.164 14.262 -12.944 1.00 34.02 H new ATOM 504 N GLY A 36 19.259 16.111 -16.145 1.00 41.31 N ATOM 505 CA GLY A 36 19.682 15.862 -17.511 1.00 62.24 C ATOM 506 C GLY A 36 19.510 14.411 -17.916 1.00 41.32 C ATOM 507 O GLY A 36 20.340 13.858 -18.638 1.00 14.22 O ATOM 0 H GLY A 36 18.607 16.887 -16.033 1.00 41.31 H new ATOM 0 HA2 GLY A 36 19.108 16.495 -18.187 1.00 62.24 H new ATOM 0 HA3 GLY A 36 20.729 16.145 -17.621 1.00 62.24 H new ATOM 511 N SER A 37 18.430 13.792 -17.449 1.00 0.10 N ATOM 512 CA SER A 37 18.154 12.395 -17.762 1.00 44.40 C ATOM 513 C SER A 37 17.219 12.282 -18.964 1.00 31.51 C ATOM 514 O SER A 37 16.962 11.186 -19.463 1.00 4.12 O ATOM 515 CB SER A 37 17.537 11.692 -16.553 1.00 74.11 C ATOM 516 OG SER A 37 16.827 10.529 -16.946 1.00 22.14 O ATOM 0 H SER A 37 17.732 14.236 -16.853 1.00 0.10 H new ATOM 0 HA SER A 37 19.098 11.911 -18.011 1.00 44.40 H new ATOM 0 HB2 SER A 37 18.322 11.421 -15.846 1.00 74.11 H new ATOM 0 HB3 SER A 37 16.864 12.375 -16.036 1.00 74.11 H new ATOM 0 HG SER A 37 16.024 10.434 -16.393 1.00 22.14 H new ATOM 522 N ASP A 38 16.714 13.422 -19.420 1.00 51.41 N ATOM 523 CA ASP A 38 15.808 13.452 -20.563 1.00 15.54 C ATOM 524 C ASP A 38 16.586 13.437 -21.874 1.00 2.31 C ATOM 525 O ASP A 38 16.059 13.045 -22.915 1.00 62.32 O ATOM 526 CB ASP A 38 14.915 14.694 -20.500 1.00 62.52 C ATOM 527 CG ASP A 38 15.695 15.951 -20.168 1.00 55.34 C ATOM 528 OD1 ASP A 38 16.941 15.910 -20.227 1.00 31.42 O ATOM 529 OD2 ASP A 38 15.057 16.977 -19.850 1.00 62.40 O1- ATOM 0 H ASP A 38 16.916 14.337 -19.017 1.00 51.41 H new ATOM 0 HA ASP A 38 15.182 12.560 -20.523 1.00 15.54 H new ATOM 0 HB2 ASP A 38 14.411 14.825 -21.458 1.00 62.52 H new ATOM 0 HB3 ASP A 38 14.139 14.542 -19.750 1.00 62.52 H new ATOM 534 N GLU A 39 17.842 13.868 -21.816 1.00 3.45 N ATOM 535 CA GLU A 39 18.692 13.905 -23.001 1.00 11.23 C ATOM 536 C GLU A 39 19.940 13.051 -22.802 1.00 21.21 C ATOM 537 O GLU A 39 21.037 13.430 -23.212 1.00 14.22 O ATOM 538 CB GLU A 39 19.093 15.346 -23.322 1.00 5.24 C ATOM 539 CG GLU A 39 17.949 16.338 -23.208 1.00 55.33 C ATOM 540 CD GLU A 39 16.641 15.783 -23.740 1.00 15.14 C ATOM 541 OE1 GLU A 39 16.679 15.035 -24.739 1.00 74.15 O ATOM 542 OE2 GLU A 39 15.582 16.097 -23.158 1.00 70.53 O1- ATOM 0 H GLU A 39 18.293 14.196 -20.962 1.00 3.45 H new ATOM 0 HA GLU A 39 18.124 13.498 -23.838 1.00 11.23 H new ATOM 0 HB2 GLU A 39 19.894 15.650 -22.648 1.00 5.24 H new ATOM 0 HB3 GLU A 39 19.496 15.385 -24.334 1.00 5.24 H new ATOM 0 HG2 GLU A 39 17.821 16.621 -22.163 1.00 55.33 H new ATOM 0 HG3 GLU A 39 18.204 17.246 -23.755 1.00 55.33 H new ATOM 549 N GLN A 40 19.764 11.895 -22.169 1.00 72.32 N ATOM 550 CA GLN A 40 20.876 10.986 -21.914 1.00 10.33 C ATOM 551 C GLN A 40 20.839 9.800 -22.872 1.00 35.33 C ATOM 552 O GLN A 40 20.638 8.660 -22.454 1.00 52.31 O ATOM 553 CB GLN A 40 20.837 10.492 -20.467 1.00 4.10 C ATOM 554 CG GLN A 40 19.521 9.833 -20.085 1.00 22.53 C ATOM 555 CD GLN A 40 19.695 8.390 -19.656 1.00 62.44 C ATOM 556 OE1 GLN A 40 20.662 7.728 -20.038 1.00 51.53 O ATOM 557 NE2 GLN A 40 18.758 7.891 -18.859 1.00 2.12 N ATOM 0 H GLN A 40 18.862 11.566 -21.824 1.00 72.32 H new ATOM 0 HA GLN A 40 21.805 11.532 -22.078 1.00 10.33 H new ATOM 0 HB2 GLN A 40 21.648 9.781 -20.313 1.00 4.10 H new ATOM 0 HB3 GLN A 40 21.020 11.334 -19.799 1.00 4.10 H new ATOM 0 HG2 GLN A 40 19.059 10.396 -19.274 1.00 22.53 H new ATOM 0 HG3 GLN A 40 18.838 9.876 -20.933 1.00 22.53 H new ATOM 0 HE21 GLN A 40 17.974 8.474 -18.566 1.00 2.12 H new ATOM 0 HE22 GLN A 40 18.822 6.925 -18.539 1.00 2.12 H new ATOM 566 N GLY A 41 21.036 10.076 -24.156 1.00 44.44 N ATOM 567 CA GLY A 41 21.021 9.020 -25.153 1.00 13.23 C ATOM 568 C GLY A 41 19.940 9.223 -26.195 1.00 44.23 C ATOM 569 O GLY A 41 19.965 8.597 -27.257 1.00 14.13 O ATOM 0 H GLY A 41 21.206 11.012 -24.525 1.00 44.44 H new ATOM 0 HA2 GLY A 41 21.992 8.976 -25.645 1.00 13.23 H new ATOM 0 HA3 GLY A 41 20.870 8.060 -24.659 1.00 13.23 H new ATOM 573 N CYS A 42 18.986 10.098 -25.895 1.00 4.33 N ATOM 574 CA CYS A 42 17.890 10.381 -26.813 1.00 44.02 C ATOM 575 C CYS A 42 18.184 11.625 -27.645 1.00 10.31 C ATOM 576 O CYS A 42 17.341 12.029 -28.445 1.00 43.12 O ATOM 577 CB CYS A 42 16.584 10.569 -26.040 1.00 72.33 C ATOM 578 SG CYS A 42 15.444 9.152 -26.149 1.00 41.45 S ATOM 0 H CYS A 42 18.950 10.624 -25.022 1.00 4.33 H new ATOM 0 HA CYS A 42 17.786 9.531 -27.487 1.00 44.02 H new ATOM 0 HB2 CYS A 42 16.818 10.753 -24.992 1.00 72.33 H new ATOM 0 HB3 CYS A 42 16.078 11.459 -26.414 1.00 72.33 H new TER 583 CYS A 42 HETATM 584 CA CA A 101 13.338 17.897 -22.070 1.00 22.21 CA