USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot -140:sc= 0.988 USER MOD Set 1.2: A 27 THR OG1 : rot -110:sc= 1.16 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.277 (180deg=-0.277) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0122 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.163 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 99:sc= 0.912 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.188 8.166 1.166 1.00 0.00 N ATOM 2 CA GLY A 1 2.122 8.980 0.620 1.00 0.00 C ATOM 3 C GLY A 1 1.923 8.765 -0.869 1.00 0.00 C ATOM 4 O GLY A 1 0.803 8.863 -1.368 1.00 0.00 O ATOM 0 H2 GLY A 1 3.280 8.353 2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.193 8.753 1.143 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.343 10.031 0.805 1.00 0.00 H new ATOM 8 N VAL A 2 3.002 8.471 -1.586 1.00 0.00 N ATOM 9 CA VAL A 2 2.916 8.251 -3.026 1.00 0.00 C ATOM 10 C VAL A 2 2.557 6.794 -3.322 1.00 0.00 C ATOM 11 O VAL A 2 3.266 5.877 -2.917 1.00 0.00 O ATOM 12 CB VAL A 2 4.236 8.613 -3.732 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.020 8.765 -5.229 1.00 0.00 C ATOM 14 CG2 VAL A 2 4.838 9.882 -3.142 1.00 0.00 C ATOM 0 H VAL A 2 3.941 8.380 -1.198 1.00 0.00 H new ATOM 0 HA VAL A 2 2.132 8.903 -3.411 1.00 0.00 H new ATOM 0 HB VAL A 2 4.941 7.798 -3.570 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.965 9.021 -5.709 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.647 7.827 -5.640 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.294 9.556 -5.413 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.769 10.117 -3.657 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.137 10.708 -3.265 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.038 9.731 -2.081 1.00 0.00 H new ATOM 24 N PRO A 3 1.436 6.553 -4.013 1.00 0.00 N ATOM 25 CA PRO A 3 0.972 5.202 -4.331 1.00 0.00 C ATOM 26 C PRO A 3 1.708 4.545 -5.501 1.00 0.00 C ATOM 27 O PRO A 3 1.080 4.037 -6.429 1.00 0.00 O ATOM 28 CB PRO A 3 -0.515 5.394 -4.677 1.00 0.00 C ATOM 29 CG PRO A 3 -0.809 6.848 -4.464 1.00 0.00 C ATOM 30 CD PRO A 3 0.508 7.566 -4.515 1.00 0.00 C ATOM 0 HA PRO A 3 1.155 4.530 -3.492 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.715 5.103 -5.708 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.146 4.772 -4.042 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.484 7.223 -5.233 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.300 7.007 -3.504 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.760 7.882 -5.527 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.507 8.461 -3.893 1.00 0.00 H new ATOM 38 N ILE A 4 3.033 4.522 -5.445 1.00 0.00 N ATOM 39 CA ILE A 4 3.817 3.887 -6.507 1.00 0.00 C ATOM 40 C ILE A 4 4.109 2.427 -6.170 1.00 0.00 C ATOM 41 O ILE A 4 5.035 1.825 -6.709 1.00 0.00 O ATOM 42 CB ILE A 4 5.155 4.614 -6.816 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.149 4.528 -5.640 1.00 0.00 C ATOM 44 CG2 ILE A 4 4.898 6.061 -7.207 1.00 0.00 C ATOM 45 CD1 ILE A 4 5.862 5.474 -4.494 1.00 0.00 C ATOM 0 H ILE A 4 3.585 4.928 -4.689 1.00 0.00 H new ATOM 0 HA ILE A 4 3.198 3.953 -7.401 1.00 0.00 H new ATOM 0 HB ILE A 4 5.617 4.101 -7.660 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.150 3.507 -5.258 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.152 4.729 -6.016 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.846 6.554 -7.420 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.266 6.091 -8.095 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.397 6.576 -6.387 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.613 5.341 -3.715 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.892 6.502 -4.855 1.00 0.00 H new ATOM 0 HD13 ILE A 4 4.874 5.261 -4.085 1.00 0.00 H new ATOM 57 N CYS A 5 3.307 1.863 -5.279 1.00 0.00 N ATOM 58 CA CYS A 5 3.474 0.476 -4.872 1.00 0.00 C ATOM 59 C CYS A 5 2.673 -0.438 -5.793 1.00 0.00 C ATOM 60 O CYS A 5 3.043 -1.587 -6.019 1.00 0.00 O ATOM 61 CB CYS A 5 3.022 0.297 -3.422 1.00 0.00 C ATOM 62 SG CYS A 5 3.633 1.598 -2.296 1.00 0.00 S ATOM 0 H CYS A 5 2.533 2.346 -4.823 1.00 0.00 H new ATOM 0 HA CYS A 5 4.528 0.209 -4.945 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.933 0.283 -3.390 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.364 -0.673 -3.061 1.00 0.00 H new ATOM 67 N GLY A 6 1.573 0.092 -6.323 1.00 0.00 N ATOM 68 CA GLY A 6 0.727 -0.677 -7.218 1.00 0.00 C ATOM 69 C GLY A 6 0.007 -1.802 -6.505 1.00 0.00 C ATOM 70 O GLY A 6 -0.255 -2.852 -7.088 1.00 0.00 O ATOM 0 H GLY A 6 1.252 1.044 -6.147 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.006 -0.015 -7.680 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.335 -1.090 -8.023 1.00 0.00 H new ATOM 74 N GLU A 7 -0.323 -1.574 -5.242 1.00 0.00 N ATOM 75 CA GLU A 7 -1.018 -2.562 -4.444 1.00 0.00 C ATOM 76 C GLU A 7 -2.270 -1.976 -3.824 1.00 0.00 C ATOM 77 O GLU A 7 -2.283 -0.817 -3.399 1.00 0.00 O ATOM 78 CB GLU A 7 -0.135 -3.090 -3.317 1.00 0.00 C ATOM 79 CG GLU A 7 0.972 -4.023 -3.760 1.00 0.00 C ATOM 80 CD GLU A 7 1.705 -4.613 -2.576 1.00 0.00 C ATOM 81 OE1 GLU A 7 2.354 -3.847 -1.829 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.617 -5.834 -2.367 1.00 0.00 O ATOM 0 H GLU A 7 -0.117 -0.705 -4.749 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.280 -3.378 -5.117 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.310 -2.242 -2.796 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.764 -3.612 -2.596 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.552 -4.826 -4.366 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.676 -3.481 -4.392 1.00 0.00 H new ATOM 89 N THR A 8 -3.302 -2.791 -3.737 1.00 0.00 N ATOM 90 CA THR A 8 -4.537 -2.379 -3.123 1.00 0.00 C ATOM 91 C THR A 8 -4.565 -2.880 -1.689 1.00 0.00 C ATOM 92 O THR A 8 -4.320 -4.054 -1.425 1.00 0.00 O ATOM 93 CB THR A 8 -5.754 -2.911 -3.892 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.508 -4.251 -4.338 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.077 -2.023 -5.085 1.00 0.00 C ATOM 0 H THR A 8 -3.304 -3.749 -4.088 1.00 0.00 H new ATOM 0 HA THR A 8 -4.590 -1.290 -3.141 1.00 0.00 H new ATOM 0 HB THR A 8 -6.610 -2.906 -3.217 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.291 -4.582 -4.826 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.943 -2.423 -5.612 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.297 -1.013 -4.738 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.222 -1.996 -5.760 1.00 0.00 H new ATOM 103 N CYS A 9 -4.850 -1.991 -0.759 1.00 0.00 N ATOM 104 CA CYS A 9 -4.887 -2.364 0.639 1.00 0.00 C ATOM 105 C CYS A 9 -6.319 -2.616 1.083 1.00 0.00 C ATOM 106 O CYS A 9 -6.687 -2.338 2.220 1.00 0.00 O ATOM 107 CB CYS A 9 -4.233 -1.283 1.510 1.00 0.00 C ATOM 108 SG CYS A 9 -3.790 -1.856 3.185 1.00 0.00 S ATOM 0 H CYS A 9 -5.058 -1.010 -0.945 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.319 -3.286 0.762 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.334 -0.921 1.010 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.914 -0.436 1.594 1.00 0.00 H new ATOM 113 N THR A 10 -7.124 -3.151 0.174 1.00 0.00 N ATOM 114 CA THR A 10 -8.517 -3.446 0.464 1.00 0.00 C ATOM 115 C THR A 10 -8.633 -4.458 1.601 1.00 0.00 C ATOM 116 O THR A 10 -9.554 -4.389 2.414 1.00 0.00 O ATOM 117 CB THR A 10 -9.228 -3.992 -0.775 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.569 -3.522 -1.959 1.00 0.00 O ATOM 119 CG2 THR A 10 -10.688 -3.561 -0.797 1.00 0.00 C ATOM 0 H THR A 10 -6.832 -3.390 -0.774 1.00 0.00 H new ATOM 0 HA THR A 10 -8.994 -2.514 0.766 1.00 0.00 H new ATOM 0 HB THR A 10 -9.189 -5.081 -0.741 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.027 -3.875 -2.750 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.172 -3.962 -1.688 1.00 0.00 H new ATOM 0 HG22 THR A 10 -11.193 -3.940 0.092 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.746 -2.473 -0.811 1.00 0.00 H new ATOM 127 N LEU A 11 -7.687 -5.390 1.649 1.00 0.00 N ATOM 128 CA LEU A 11 -7.672 -6.413 2.685 1.00 0.00 C ATOM 129 C LEU A 11 -6.734 -6.020 3.825 1.00 0.00 C ATOM 130 O LEU A 11 -6.421 -6.836 4.688 1.00 0.00 O ATOM 131 CB LEU A 11 -7.239 -7.757 2.094 1.00 0.00 C ATOM 132 CG LEU A 11 -8.139 -8.300 0.982 1.00 0.00 C ATOM 133 CD1 LEU A 11 -7.571 -9.596 0.423 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.554 -8.519 1.497 1.00 0.00 C ATOM 0 H LEU A 11 -6.920 -5.457 0.980 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.682 -6.506 3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.227 -7.654 1.703 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.197 -8.492 2.897 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.175 -7.563 0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.223 -9.968 -0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.577 -9.412 0.016 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.505 -10.338 1.219 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.179 -8.905 0.692 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.536 -9.236 2.318 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.963 -7.573 1.851 1.00 0.00 H new ATOM 146 N GLY A 12 -6.300 -4.762 3.822 1.00 0.00 N ATOM 147 CA GLY A 12 -5.408 -4.275 4.861 1.00 0.00 C ATOM 148 C GLY A 12 -4.069 -4.991 4.874 1.00 0.00 C ATOM 149 O GLY A 12 -3.588 -5.399 5.932 1.00 0.00 O ATOM 0 H GLY A 12 -6.551 -4.069 3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.242 -3.207 4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.889 -4.396 5.832 1.00 0.00 H new ATOM 153 N THR A 13 -3.462 -5.148 3.703 1.00 0.00 N ATOM 154 CA THR A 13 -2.176 -5.824 3.592 1.00 0.00 C ATOM 155 C THR A 13 -1.432 -5.387 2.329 1.00 0.00 C ATOM 156 O THR A 13 -2.017 -5.315 1.250 1.00 0.00 O ATOM 157 CB THR A 13 -2.350 -7.362 3.565 1.00 0.00 C ATOM 158 OG1 THR A 13 -3.074 -7.803 4.720 1.00 0.00 O ATOM 159 CG2 THR A 13 -1.002 -8.069 3.521 1.00 0.00 C ATOM 0 H THR A 13 -3.841 -4.816 2.816 1.00 0.00 H new ATOM 0 HA THR A 13 -1.594 -5.545 4.470 1.00 0.00 H new ATOM 0 HB THR A 13 -2.909 -7.613 2.663 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.178 -8.777 4.689 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.157 -9.148 3.503 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.461 -7.765 2.625 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.422 -7.801 4.404 1.00 0.00 H new ATOM 167 N CYS A 14 -0.140 -5.119 2.478 1.00 0.00 N ATOM 168 CA CYS A 14 0.710 -4.714 1.365 1.00 0.00 C ATOM 169 C CYS A 14 1.986 -5.540 1.404 1.00 0.00 C ATOM 170 O CYS A 14 2.564 -5.742 2.473 1.00 0.00 O ATOM 171 CB CYS A 14 1.057 -3.225 1.449 1.00 0.00 C ATOM 172 SG CYS A 14 -0.369 -2.126 1.759 1.00 0.00 S ATOM 0 H CYS A 14 0.347 -5.176 3.372 1.00 0.00 H new ATOM 0 HA CYS A 14 0.175 -4.882 0.430 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.789 -3.081 2.243 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.535 -2.924 0.517 1.00 0.00 H new ATOM 177 N TYR A 15 2.416 -6.030 0.253 1.00 0.00 N ATOM 178 CA TYR A 15 3.612 -6.841 0.176 1.00 0.00 C ATOM 179 C TYR A 15 4.837 -5.963 -0.029 1.00 0.00 C ATOM 180 O TYR A 15 5.954 -6.344 0.332 1.00 0.00 O ATOM 181 CB TYR A 15 3.503 -7.865 -0.955 1.00 0.00 C ATOM 182 CG TYR A 15 2.433 -8.920 -0.741 1.00 0.00 C ATOM 183 CD1 TYR A 15 1.092 -8.572 -0.608 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.768 -10.266 -0.672 1.00 0.00 C ATOM 185 CE1 TYR A 15 0.121 -9.534 -0.411 1.00 0.00 C ATOM 186 CE2 TYR A 15 1.801 -11.234 -0.475 1.00 0.00 C ATOM 187 CZ TYR A 15 0.479 -10.862 -0.346 1.00 0.00 C ATOM 188 OH TYR A 15 -0.487 -11.822 -0.150 1.00 0.00 O ATOM 0 H TYR A 15 1.950 -5.878 -0.642 1.00 0.00 H new ATOM 0 HA TYR A 15 3.718 -7.378 1.118 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.297 -7.339 -1.887 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.466 -8.360 -1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.806 -7.532 -0.660 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.802 -10.562 -0.774 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.915 -9.246 -0.308 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.079 -12.276 -0.422 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.068 -12.708 -0.130 1.00 0.00 H new ATOM 198 N THR A 16 4.630 -4.789 -0.608 1.00 0.00 N ATOM 199 CA THR A 16 5.728 -3.870 -0.853 1.00 0.00 C ATOM 200 C THR A 16 6.202 -3.235 0.454 1.00 0.00 C ATOM 201 O THR A 16 5.613 -2.264 0.944 1.00 0.00 O ATOM 202 CB THR A 16 5.334 -2.761 -1.848 1.00 0.00 C ATOM 203 OG1 THR A 16 4.652 -3.331 -2.968 1.00 0.00 O ATOM 204 CG2 THR A 16 6.567 -2.014 -2.339 1.00 0.00 C ATOM 0 H THR A 16 3.717 -4.453 -0.915 1.00 0.00 H new ATOM 0 HA THR A 16 6.540 -4.451 -1.291 1.00 0.00 H new ATOM 0 HB THR A 16 4.677 -2.060 -1.334 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.685 -3.223 -2.852 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.266 -1.236 -3.040 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.079 -1.560 -1.491 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.240 -2.711 -2.838 1.00 0.00 H new ATOM 212 N ALA A 17 7.267 -3.800 1.017 1.00 0.00 N ATOM 213 CA ALA A 17 7.830 -3.309 2.267 1.00 0.00 C ATOM 214 C ALA A 17 8.156 -1.825 2.167 1.00 0.00 C ATOM 215 O ALA A 17 8.849 -1.389 1.243 1.00 0.00 O ATOM 216 CB ALA A 17 9.074 -4.105 2.635 1.00 0.00 C ATOM 0 H ALA A 17 7.758 -4.602 0.623 1.00 0.00 H new ATOM 0 HA ALA A 17 7.087 -3.441 3.053 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.484 -3.727 3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.812 -5.156 2.752 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.818 -4.002 1.845 1.00 0.00 H new ATOM 222 N GLY A 18 7.635 -1.052 3.105 1.00 0.00 N ATOM 223 CA GLY A 18 7.862 0.374 3.097 1.00 0.00 C ATOM 224 C GLY A 18 6.612 1.144 2.724 1.00 0.00 C ATOM 225 O GLY A 18 6.524 2.347 2.957 1.00 0.00 O ATOM 0 H GLY A 18 7.057 -1.389 3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.204 0.692 4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.658 0.611 2.391 1.00 0.00 H new ATOM 229 N CYS A 19 5.642 0.452 2.141 1.00 0.00 N ATOM 230 CA CYS A 19 4.397 1.091 1.745 1.00 0.00 C ATOM 231 C CYS A 19 3.386 1.056 2.885 1.00 0.00 C ATOM 232 O CYS A 19 3.164 0.016 3.504 1.00 0.00 O ATOM 233 CB CYS A 19 3.816 0.417 0.500 1.00 0.00 C ATOM 234 SG CYS A 19 4.844 0.618 -0.993 1.00 0.00 S ATOM 0 H CYS A 19 5.694 -0.545 1.933 1.00 0.00 H new ATOM 0 HA CYS A 19 4.613 2.132 1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.687 -0.647 0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.825 0.827 0.305 1.00 0.00 H new ATOM 239 N SER A 20 2.777 2.200 3.148 1.00 0.00 N ATOM 240 CA SER A 20 1.781 2.330 4.192 1.00 0.00 C ATOM 241 C SER A 20 0.399 2.025 3.627 1.00 0.00 C ATOM 242 O SER A 20 0.184 2.110 2.417 1.00 0.00 O ATOM 243 CB SER A 20 1.822 3.745 4.767 1.00 0.00 C ATOM 244 OG SER A 20 3.144 4.100 5.134 1.00 0.00 O ATOM 0 H SER A 20 2.962 3.066 2.641 1.00 0.00 H new ATOM 0 HA SER A 20 1.996 1.620 4.990 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.441 4.453 4.031 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.169 3.808 5.637 1.00 0.00 H new ATOM 0 HG SER A 20 3.149 5.010 5.498 1.00 0.00 H new ATOM 250 N CYS A 21 -0.532 1.657 4.487 1.00 0.00 N ATOM 251 CA CYS A 21 -1.873 1.334 4.034 1.00 0.00 C ATOM 252 C CYS A 21 -2.763 2.570 4.004 1.00 0.00 C ATOM 253 O CYS A 21 -2.856 3.315 4.980 1.00 0.00 O ATOM 254 CB CYS A 21 -2.502 0.265 4.929 1.00 0.00 C ATOM 255 SG CYS A 21 -4.161 -0.266 4.390 1.00 0.00 S ATOM 0 H CYS A 21 -0.388 1.575 5.493 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.790 0.946 3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.844 -0.604 4.958 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.567 0.649 5.947 1.00 0.00 H new ATOM 260 N SER A 22 -3.422 2.764 2.877 1.00 0.00 N ATOM 261 CA SER A 22 -4.332 3.874 2.673 1.00 0.00 C ATOM 262 C SER A 22 -5.546 3.338 1.934 1.00 0.00 C ATOM 263 O SER A 22 -5.737 3.614 0.750 1.00 0.00 O ATOM 264 CB SER A 22 -3.651 4.988 1.874 1.00 0.00 C ATOM 265 OG SER A 22 -2.424 5.364 2.475 1.00 0.00 O ATOM 0 H SER A 22 -3.339 2.148 2.068 1.00 0.00 H new ATOM 0 HA SER A 22 -4.633 4.304 3.628 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.472 4.651 0.853 1.00 0.00 H new ATOM 0 HB3 SER A 22 -4.311 5.853 1.813 1.00 0.00 H new ATOM 0 HG SER A 22 -2.321 6.337 2.428 1.00 0.00 H new ATOM 271 N TRP A 23 -6.313 2.507 2.650 1.00 0.00 N ATOM 272 CA TRP A 23 -7.497 1.827 2.120 1.00 0.00 C ATOM 273 C TRP A 23 -8.223 2.642 1.052 1.00 0.00 C ATOM 274 O TRP A 23 -8.576 3.801 1.275 1.00 0.00 O ATOM 275 CB TRP A 23 -8.473 1.510 3.253 1.00 0.00 C ATOM 276 CG TRP A 23 -9.462 0.443 2.894 1.00 0.00 C ATOM 277 CD1 TRP A 23 -9.222 -0.896 2.831 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.835 0.623 2.526 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.361 -1.566 2.460 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.367 -0.656 2.268 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.668 1.738 2.395 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.692 -0.848 1.886 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.983 1.545 2.016 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.484 0.261 1.766 1.00 0.00 C ATOM 0 H TRP A 23 -6.124 2.286 3.628 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.142 0.909 1.651 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.910 1.195 4.132 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.010 2.418 3.527 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.272 -1.364 3.043 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.445 -2.576 2.346 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.291 2.732 2.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -13.081 -1.837 1.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.636 2.399 1.911 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.517 0.144 1.472 1.00 0.00 H new ATOM 295 N PRO A 24 -8.448 2.045 -0.131 1.00 0.00 N ATOM 296 CA PRO A 24 -8.052 0.678 -0.446 1.00 0.00 C ATOM 297 C PRO A 24 -6.757 0.579 -1.267 1.00 0.00 C ATOM 298 O PRO A 24 -6.628 -0.308 -2.108 1.00 0.00 O ATOM 299 CB PRO A 24 -9.240 0.225 -1.290 1.00 0.00 C ATOM 300 CG PRO A 24 -9.691 1.459 -2.020 1.00 0.00 C ATOM 301 CD PRO A 24 -9.134 2.655 -1.273 1.00 0.00 C ATOM 0 HA PRO A 24 -7.840 0.088 0.446 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.952 -0.563 -1.986 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.037 -0.178 -0.665 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.333 1.449 -3.050 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.779 1.505 -2.061 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.449 3.234 -1.893 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.924 3.334 -0.953 1.00 0.00 H new ATOM 309 N VAL A 25 -5.802 1.478 -1.046 1.00 0.00 N ATOM 310 CA VAL A 25 -4.550 1.457 -1.809 1.00 0.00 C ATOM 311 C VAL A 25 -3.323 1.608 -0.901 1.00 0.00 C ATOM 312 O VAL A 25 -3.365 2.306 0.104 1.00 0.00 O ATOM 313 CB VAL A 25 -4.527 2.588 -2.873 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.280 2.503 -3.743 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.777 2.548 -3.741 1.00 0.00 C ATOM 0 H VAL A 25 -5.866 2.224 -0.353 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.505 0.486 -2.302 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.507 3.538 -2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.293 3.308 -4.478 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.393 2.598 -3.117 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.260 1.542 -4.258 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.735 3.351 -4.477 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.833 1.588 -4.254 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.659 2.677 -3.114 1.00 0.00 H new ATOM 325 N CYS A 26 -2.225 0.957 -1.268 1.00 0.00 N ATOM 326 CA CYS A 26 -0.994 1.047 -0.503 1.00 0.00 C ATOM 327 C CYS A 26 -0.167 2.226 -1.018 1.00 0.00 C ATOM 328 O CYS A 26 0.100 2.324 -2.219 1.00 0.00 O ATOM 329 CB CYS A 26 -0.203 -0.254 -0.632 1.00 0.00 C ATOM 330 SG CYS A 26 -1.115 -1.736 -0.089 1.00 0.00 S ATOM 0 H CYS A 26 -2.166 0.361 -2.093 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.228 1.205 0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.094 -0.384 -1.673 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.713 -0.169 -0.047 1.00 0.00 H new ATOM 335 N THR A 27 0.220 3.125 -0.123 1.00 0.00 N ATOM 336 CA THR A 27 0.991 4.296 -0.511 1.00 0.00 C ATOM 337 C THR A 27 2.364 4.311 0.156 1.00 0.00 C ATOM 338 O THR A 27 2.485 4.144 1.365 1.00 0.00 O ATOM 339 CB THR A 27 0.245 5.596 -0.149 1.00 0.00 C ATOM 340 OG1 THR A 27 -0.016 5.637 1.259 1.00 0.00 O ATOM 341 CG2 THR A 27 -1.065 5.706 -0.915 1.00 0.00 C ATOM 0 H THR A 27 0.013 3.065 0.874 1.00 0.00 H new ATOM 0 HA THR A 27 1.123 4.241 -1.592 1.00 0.00 H new ATOM 0 HB THR A 27 0.879 6.438 -0.426 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.977 5.528 1.417 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.570 6.632 -0.641 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.861 5.707 -1.986 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.703 4.857 -0.668 1.00 0.00 H new ATOM 349 N ARG A 28 3.395 4.537 -0.633 1.00 0.00 N ATOM 350 CA ARG A 28 4.747 4.605 -0.111 1.00 0.00 C ATOM 351 C ARG A 28 5.077 6.050 0.214 1.00 0.00 C ATOM 352 O ARG A 28 5.235 6.874 -0.691 1.00 0.00 O ATOM 353 CB ARG A 28 5.741 4.055 -1.129 1.00 0.00 C ATOM 354 CG ARG A 28 7.089 3.702 -0.532 1.00 0.00 C ATOM 355 CD ARG A 28 8.061 3.252 -1.607 1.00 0.00 C ATOM 356 NE ARG A 28 9.247 2.601 -1.044 1.00 0.00 N ATOM 357 CZ ARG A 28 9.239 1.385 -0.484 1.00 0.00 C ATOM 358 NH1 ARG A 28 8.129 0.655 -0.479 1.00 0.00 N ATOM 359 NH2 ARG A 28 10.348 0.889 0.052 1.00 0.00 N ATOM 0 H ARG A 28 3.323 4.677 -1.641 1.00 0.00 H new ATOM 0 HA ARG A 28 4.817 3.999 0.793 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.316 3.166 -1.596 1.00 0.00 H new ATOM 0 HB3 ARG A 28 5.885 4.792 -1.919 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.496 4.567 -0.008 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.967 2.910 0.207 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.557 2.562 -2.284 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.369 4.113 -2.200 1.00 0.00 H new ATOM 0 HE ARG A 28 10.133 3.105 -1.081 1.00 0.00 H new ATOM 0 HH11 ARG A 28 7.276 1.020 -0.903 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.129 -0.271 -0.051 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.210 1.435 0.038 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.338 -0.038 0.478 1.00 0.00 H new ATOM 373 N ASN A 29 5.145 6.357 1.505 1.00 0.00 N ATOM 374 CA ASN A 29 5.422 7.716 1.972 1.00 0.00 C ATOM 375 C ASN A 29 4.387 8.682 1.404 1.00 0.00 C ATOM 376 O ASN A 29 4.670 9.857 1.179 1.00 0.00 O ATOM 377 CB ASN A 29 6.835 8.170 1.579 1.00 0.00 C ATOM 378 CG ASN A 29 7.921 7.291 2.170 1.00 0.00 C ATOM 379 OD1 ASN A 29 7.962 7.055 3.374 1.00 0.00 O ATOM 380 ND2 ASN A 29 8.819 6.811 1.322 1.00 0.00 N ATOM 0 H ASN A 29 5.011 5.678 2.255 1.00 0.00 H new ATOM 0 HA ASN A 29 5.362 7.716 3.060 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.923 8.168 0.493 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.986 9.198 1.909 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.579 6.222 1.663 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.750 7.030 0.328 1.00 0.00 H new