USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=9 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 1 GLY N :NH3+ 180:sc= -0.282 (180deg=-0.282) USER MOD Set 1.2: A 22 SER OG : rot 147:sc= 0.979 USER MOD Set 1.3: A 27 THR OG1 : rot 180:sc= 0.855 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0175 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.184 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -95:sc= -0.418 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0242 F(o=-1.7!,f=-0.024) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.005 8.361 1.289 1.00 0.00 N ATOM 2 CA GLY A 1 2.175 9.119 0.378 1.00 0.00 C ATOM 3 C GLY A 1 2.496 8.836 -1.076 1.00 0.00 C ATOM 4 O GLY A 1 1.631 8.956 -1.940 1.00 0.00 O ATOM 0 H2 GLY A 1 2.745 8.592 2.269 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.127 8.885 0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.305 10.183 0.574 1.00 0.00 H new ATOM 8 N VAL A 2 3.744 8.466 -1.351 1.00 0.00 N ATOM 9 CA VAL A 2 4.171 8.180 -2.717 1.00 0.00 C ATOM 10 C VAL A 2 3.626 6.828 -3.194 1.00 0.00 C ATOM 11 O VAL A 2 3.977 5.770 -2.661 1.00 0.00 O ATOM 12 CB VAL A 2 5.706 8.193 -2.840 1.00 0.00 C ATOM 13 CG1 VAL A 2 6.126 8.242 -4.300 1.00 0.00 C ATOM 14 CG2 VAL A 2 6.300 9.365 -2.072 1.00 0.00 C ATOM 0 H VAL A 2 4.475 8.358 -0.648 1.00 0.00 H new ATOM 0 HA VAL A 2 3.765 8.968 -3.351 1.00 0.00 H new ATOM 0 HB VAL A 2 6.089 7.271 -2.403 1.00 0.00 H new ATOM 0 HG11 VAL A 2 7.214 8.251 -4.366 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.738 7.366 -4.820 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.728 9.145 -4.763 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.385 9.354 -2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.908 10.299 -2.473 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.033 9.282 -1.018 1.00 0.00 H new ATOM 24 N PRO A 3 2.748 6.845 -4.204 1.00 0.00 N ATOM 25 CA PRO A 3 2.138 5.634 -4.747 1.00 0.00 C ATOM 26 C PRO A 3 3.017 4.908 -5.765 1.00 0.00 C ATOM 27 O PRO A 3 2.624 4.727 -6.915 1.00 0.00 O ATOM 28 CB PRO A 3 0.869 6.167 -5.408 1.00 0.00 C ATOM 29 CG PRO A 3 1.228 7.542 -5.860 1.00 0.00 C ATOM 30 CD PRO A 3 2.264 8.058 -4.892 1.00 0.00 C ATOM 0 HA PRO A 3 1.966 4.886 -3.973 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.566 5.541 -6.247 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.035 6.186 -4.707 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.622 7.525 -6.876 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.350 8.188 -5.869 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.073 8.572 -5.411 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.833 8.770 -4.189 1.00 0.00 H new ATOM 38 N ILE A 4 4.200 4.482 -5.340 1.00 0.00 N ATOM 39 CA ILE A 4 5.104 3.766 -6.248 1.00 0.00 C ATOM 40 C ILE A 4 4.818 2.269 -6.230 1.00 0.00 C ATOM 41 O ILE A 4 5.299 1.526 -7.083 1.00 0.00 O ATOM 42 CB ILE A 4 6.610 3.987 -5.946 1.00 0.00 C ATOM 43 CG1 ILE A 4 7.019 3.404 -4.580 1.00 0.00 C ATOM 44 CG2 ILE A 4 6.963 5.462 -6.037 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.574 4.220 -3.386 1.00 0.00 C ATOM 0 H ILE A 4 4.556 4.613 -4.393 1.00 0.00 H new ATOM 0 HA ILE A 4 4.905 4.186 -7.234 1.00 0.00 H new ATOM 0 HB ILE A 4 7.177 3.447 -6.704 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.606 2.399 -4.491 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.104 3.306 -4.552 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.023 5.596 -5.822 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.747 5.826 -7.041 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.372 6.023 -5.313 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.906 3.734 -2.469 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.008 5.218 -3.445 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.487 4.297 -3.383 1.00 0.00 H new ATOM 57 N CYS A 5 4.036 1.831 -5.254 1.00 0.00 N ATOM 58 CA CYS A 5 3.692 0.424 -5.132 1.00 0.00 C ATOM 59 C CYS A 5 2.442 0.110 -5.952 1.00 0.00 C ATOM 60 O CYS A 5 2.388 -0.892 -6.660 1.00 0.00 O ATOM 61 CB CYS A 5 3.472 0.069 -3.661 1.00 0.00 C ATOM 62 SG CYS A 5 4.904 0.441 -2.591 1.00 0.00 S ATOM 0 H CYS A 5 3.629 2.430 -4.536 1.00 0.00 H new ATOM 0 HA CYS A 5 4.515 -0.177 -5.519 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.603 0.614 -3.292 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.239 -0.993 -3.584 1.00 0.00 H new ATOM 67 N GLY A 6 1.450 0.994 -5.865 1.00 0.00 N ATOM 68 CA GLY A 6 0.215 0.820 -6.615 1.00 0.00 C ATOM 69 C GLY A 6 -0.600 -0.381 -6.173 1.00 0.00 C ATOM 70 O GLY A 6 -1.440 -0.876 -6.923 1.00 0.00 O ATOM 0 H GLY A 6 1.480 1.833 -5.285 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.393 1.719 -6.512 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.454 0.717 -7.673 1.00 0.00 H new ATOM 74 N GLU A 7 -0.370 -0.840 -4.952 1.00 0.00 N ATOM 75 CA GLU A 7 -1.103 -1.971 -4.418 1.00 0.00 C ATOM 76 C GLU A 7 -2.360 -1.504 -3.714 1.00 0.00 C ATOM 77 O GLU A 7 -2.374 -0.438 -3.099 1.00 0.00 O ATOM 78 CB GLU A 7 -0.252 -2.769 -3.435 1.00 0.00 C ATOM 79 CG GLU A 7 0.581 -3.863 -4.076 1.00 0.00 C ATOM 80 CD GLU A 7 1.388 -4.634 -3.054 1.00 0.00 C ATOM 81 OE1 GLU A 7 0.803 -5.099 -2.055 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.613 -4.763 -3.238 1.00 0.00 O ATOM 0 H GLU A 7 0.320 -0.444 -4.314 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.368 -2.612 -5.258 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.412 -2.084 -2.908 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.906 -3.217 -2.687 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.074 -4.549 -4.613 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.254 -3.422 -4.812 1.00 0.00 H new ATOM 89 N THR A 8 -3.398 -2.309 -3.776 1.00 0.00 N ATOM 90 CA THR A 8 -4.631 -1.984 -3.108 1.00 0.00 C ATOM 91 C THR A 8 -4.651 -2.652 -1.744 1.00 0.00 C ATOM 92 O THR A 8 -4.429 -3.855 -1.624 1.00 0.00 O ATOM 93 CB THR A 8 -5.853 -2.419 -3.925 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.597 -3.676 -4.564 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.213 -1.372 -4.969 1.00 0.00 C ATOM 0 H THR A 8 -3.409 -3.194 -4.284 1.00 0.00 H new ATOM 0 HA THR A 8 -4.684 -0.901 -2.995 1.00 0.00 H new ATOM 0 HB THR A 8 -6.696 -2.527 -3.242 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.384 -3.946 -5.082 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.083 -1.706 -5.534 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.442 -0.428 -4.474 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.372 -1.231 -5.648 1.00 0.00 H new ATOM 103 N CYS A 9 -4.904 -1.872 -0.716 1.00 0.00 N ATOM 104 CA CYS A 9 -4.930 -2.397 0.632 1.00 0.00 C ATOM 105 C CYS A 9 -6.360 -2.671 1.066 1.00 0.00 C ATOM 106 O CYS A 9 -6.726 -2.454 2.217 1.00 0.00 O ATOM 107 CB CYS A 9 -4.247 -1.430 1.604 1.00 0.00 C ATOM 108 SG CYS A 9 -3.822 -2.181 3.208 1.00 0.00 S ATOM 0 H CYS A 9 -5.095 -0.873 -0.787 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.379 -3.337 0.645 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.338 -1.045 1.141 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.904 -0.577 1.775 1.00 0.00 H new ATOM 113 N THR A 10 -7.166 -3.163 0.139 1.00 0.00 N ATOM 114 CA THR A 10 -8.555 -3.476 0.424 1.00 0.00 C ATOM 115 C THR A 10 -8.663 -4.549 1.502 1.00 0.00 C ATOM 116 O THR A 10 -9.543 -4.494 2.358 1.00 0.00 O ATOM 117 CB THR A 10 -9.284 -3.933 -0.848 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.408 -4.750 -1.637 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.748 -2.739 -1.668 1.00 0.00 C ATOM 0 H THR A 10 -6.880 -3.355 -0.821 1.00 0.00 H new ATOM 0 HA THR A 10 -9.031 -2.567 0.792 1.00 0.00 H new ATOM 0 HB THR A 10 -10.161 -4.510 -0.555 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.875 -5.042 -2.447 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.261 -3.090 -2.563 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.430 -2.132 -1.073 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.885 -2.138 -1.956 1.00 0.00 H new ATOM 127 N LEU A 11 -7.752 -5.516 1.454 1.00 0.00 N ATOM 128 CA LEU A 11 -7.729 -6.603 2.428 1.00 0.00 C ATOM 129 C LEU A 11 -6.912 -6.220 3.661 1.00 0.00 C ATOM 130 O LEU A 11 -6.667 -7.053 4.531 1.00 0.00 O ATOM 131 CB LEU A 11 -7.152 -7.885 1.809 1.00 0.00 C ATOM 132 CG LEU A 11 -8.044 -8.599 0.784 1.00 0.00 C ATOM 133 CD1 LEU A 11 -8.061 -7.859 -0.544 1.00 0.00 C ATOM 134 CD2 LEU A 11 -7.576 -10.034 0.587 1.00 0.00 C ATOM 0 H LEU A 11 -7.017 -5.569 0.748 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.759 -6.788 2.731 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.206 -7.638 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.927 -8.584 2.614 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.062 -8.610 1.173 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.701 -8.390 -1.248 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.445 -6.850 -0.393 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.048 -7.806 -0.944 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.217 -10.529 -0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.548 -10.035 0.226 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.628 -10.567 1.536 1.00 0.00 H new ATOM 146 N GLY A 12 -6.498 -4.957 3.731 1.00 0.00 N ATOM 147 CA GLY A 12 -5.718 -4.489 4.861 1.00 0.00 C ATOM 148 C GLY A 12 -4.345 -5.136 4.937 1.00 0.00 C ATOM 149 O GLY A 12 -3.889 -5.514 6.015 1.00 0.00 O ATOM 0 H GLY A 12 -6.690 -4.249 3.022 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.602 -3.407 4.793 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.263 -4.694 5.783 1.00 0.00 H new ATOM 153 N THR A 13 -3.685 -5.262 3.793 1.00 0.00 N ATOM 154 CA THR A 13 -2.360 -5.864 3.729 1.00 0.00 C ATOM 155 C THR A 13 -1.618 -5.405 2.473 1.00 0.00 C ATOM 156 O THR A 13 -2.170 -5.436 1.375 1.00 0.00 O ATOM 157 CB THR A 13 -2.442 -7.410 3.724 1.00 0.00 C ATOM 158 OG1 THR A 13 -3.151 -7.877 4.878 1.00 0.00 O ATOM 159 CG2 THR A 13 -1.054 -8.035 3.702 1.00 0.00 C ATOM 0 H THR A 13 -4.049 -4.953 2.892 1.00 0.00 H new ATOM 0 HA THR A 13 -1.817 -5.540 4.617 1.00 0.00 H new ATOM 0 HB THR A 13 -2.976 -7.708 2.822 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.196 -8.856 4.860 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.144 -9.121 3.699 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.524 -7.712 2.806 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.499 -7.719 4.585 1.00 0.00 H new ATOM 167 N CYS A 14 -0.367 -4.996 2.646 1.00 0.00 N ATOM 168 CA CYS A 14 0.466 -4.552 1.535 1.00 0.00 C ATOM 169 C CYS A 14 1.687 -5.448 1.430 1.00 0.00 C ATOM 170 O CYS A 14 2.318 -5.765 2.441 1.00 0.00 O ATOM 171 CB CYS A 14 0.909 -3.102 1.727 1.00 0.00 C ATOM 172 SG CYS A 14 -0.457 -1.924 1.998 1.00 0.00 S ATOM 0 H CYS A 14 0.096 -4.963 3.554 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.120 -4.613 0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.589 -3.053 2.578 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.474 -2.788 0.849 1.00 0.00 H new ATOM 177 N TYR A 15 2.011 -5.865 0.220 1.00 0.00 N ATOM 178 CA TYR A 15 3.149 -6.731 -0.007 1.00 0.00 C ATOM 179 C TYR A 15 4.410 -5.910 -0.234 1.00 0.00 C ATOM 180 O TYR A 15 5.523 -6.371 0.026 1.00 0.00 O ATOM 181 CB TYR A 15 2.899 -7.646 -1.208 1.00 0.00 C ATOM 182 CG TYR A 15 1.800 -8.669 -0.998 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.492 -8.281 -0.726 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.075 -10.028 -1.073 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.506 -9.215 -0.534 1.00 0.00 C ATOM 186 CE2 TYR A 15 1.081 -10.970 -0.883 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.206 -10.559 -0.614 1.00 0.00 C ATOM 188 OH TYR A 15 -1.198 -11.493 -0.423 1.00 0.00 O ATOM 0 H TYR A 15 1.497 -5.615 -0.625 1.00 0.00 H new ATOM 0 HA TYR A 15 3.287 -7.348 0.881 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.646 -7.031 -2.071 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.824 -8.169 -1.450 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.253 -7.230 -0.664 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.083 -10.355 -1.283 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.516 -8.895 -0.322 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.312 -12.023 -0.945 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.822 -12.393 -0.514 1.00 0.00 H new ATOM 198 N THR A 16 4.234 -4.697 -0.734 1.00 0.00 N ATOM 199 CA THR A 16 5.348 -3.822 -1.012 1.00 0.00 C ATOM 200 C THR A 16 5.897 -3.168 0.253 1.00 0.00 C ATOM 201 O THR A 16 5.306 -2.227 0.801 1.00 0.00 O ATOM 202 CB THR A 16 4.930 -2.742 -2.010 1.00 0.00 C ATOM 203 OG1 THR A 16 3.501 -2.656 -2.063 1.00 0.00 O ATOM 204 CG2 THR A 16 5.488 -3.037 -3.396 1.00 0.00 C ATOM 0 H THR A 16 3.321 -4.299 -0.955 1.00 0.00 H new ATOM 0 HA THR A 16 6.142 -4.435 -1.439 1.00 0.00 H new ATOM 0 HB THR A 16 5.336 -1.787 -1.676 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.167 -3.205 -2.803 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.177 -2.254 -4.088 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.577 -3.069 -3.351 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.111 -3.999 -3.743 1.00 0.00 H new ATOM 212 N ALA A 17 7.044 -3.667 0.703 1.00 0.00 N ATOM 213 CA ALA A 17 7.696 -3.142 1.891 1.00 0.00 C ATOM 214 C ALA A 17 7.960 -1.650 1.740 1.00 0.00 C ATOM 215 O ALA A 17 8.465 -1.192 0.709 1.00 0.00 O ATOM 216 CB ALA A 17 8.995 -3.889 2.157 1.00 0.00 C ATOM 0 H ALA A 17 7.541 -4.439 0.258 1.00 0.00 H new ATOM 0 HA ALA A 17 7.032 -3.289 2.743 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.471 -3.484 3.050 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.782 -4.947 2.308 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.664 -3.771 1.304 1.00 0.00 H new ATOM 222 N GLY A 18 7.600 -0.890 2.759 1.00 0.00 N ATOM 223 CA GLY A 18 7.787 0.537 2.713 1.00 0.00 C ATOM 224 C GLY A 18 6.489 1.273 2.468 1.00 0.00 C ATOM 225 O GLY A 18 6.336 2.421 2.880 1.00 0.00 O ATOM 0 H GLY A 18 7.180 -1.240 3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.223 0.875 3.653 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.498 0.784 1.924 1.00 0.00 H new ATOM 229 N CYS A 19 5.546 0.616 1.805 1.00 0.00 N ATOM 230 CA CYS A 19 4.261 1.238 1.531 1.00 0.00 C ATOM 231 C CYS A 19 3.289 0.989 2.676 1.00 0.00 C ATOM 232 O CYS A 19 3.124 -0.139 3.138 1.00 0.00 O ATOM 233 CB CYS A 19 3.683 0.741 0.200 1.00 0.00 C ATOM 234 SG CYS A 19 4.178 1.761 -1.234 1.00 0.00 S ATOM 0 H CYS A 19 5.646 -0.336 1.452 1.00 0.00 H new ATOM 0 HA CYS A 19 4.415 2.314 1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.006 -0.287 0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.595 0.727 0.268 1.00 0.00 H new ATOM 239 N SER A 20 2.658 2.061 3.133 1.00 0.00 N ATOM 240 CA SER A 20 1.707 1.992 4.224 1.00 0.00 C ATOM 241 C SER A 20 0.313 1.711 3.678 1.00 0.00 C ATOM 242 O SER A 20 0.058 1.884 2.483 1.00 0.00 O ATOM 243 CB SER A 20 1.720 3.302 5.018 1.00 0.00 C ATOM 244 OG SER A 20 0.970 3.188 6.215 1.00 0.00 O ATOM 0 H SER A 20 2.793 2.999 2.756 1.00 0.00 H new ATOM 0 HA SER A 20 1.990 1.180 4.894 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.748 3.575 5.256 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.310 4.105 4.405 1.00 0.00 H new ATOM 0 HG SER A 20 0.998 4.039 6.701 1.00 0.00 H new ATOM 250 N CYS A 21 -0.579 1.270 4.548 1.00 0.00 N ATOM 251 CA CYS A 21 -1.935 0.946 4.148 1.00 0.00 C ATOM 252 C CYS A 21 -2.843 2.167 4.205 1.00 0.00 C ATOM 253 O CYS A 21 -3.587 2.366 5.165 1.00 0.00 O ATOM 254 CB CYS A 21 -2.500 -0.164 5.036 1.00 0.00 C ATOM 255 SG CYS A 21 -4.171 -0.717 4.564 1.00 0.00 S ATOM 0 H CYS A 21 -0.386 1.128 5.540 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.899 0.600 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.824 -1.019 5.005 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.523 0.187 6.068 1.00 0.00 H new ATOM 260 N SER A 22 -2.810 2.961 3.148 1.00 0.00 N ATOM 261 CA SER A 22 -3.660 4.130 3.045 1.00 0.00 C ATOM 262 C SER A 22 -4.956 3.689 2.381 1.00 0.00 C ATOM 263 O SER A 22 -5.239 4.066 1.242 1.00 0.00 O ATOM 264 CB SER A 22 -2.963 5.217 2.227 1.00 0.00 C ATOM 265 OG SER A 22 -1.626 5.395 2.669 1.00 0.00 O ATOM 0 H SER A 22 -2.198 2.814 2.345 1.00 0.00 H new ATOM 0 HA SER A 22 -3.868 4.551 4.029 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.970 4.946 1.171 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.510 6.155 2.318 1.00 0.00 H new ATOM 0 HG SER A 22 -1.058 5.633 1.906 1.00 0.00 H new ATOM 271 N TRP A 23 -5.683 2.823 3.096 1.00 0.00 N ATOM 272 CA TRP A 23 -6.930 2.215 2.625 1.00 0.00 C ATOM 273 C TRP A 23 -7.709 3.120 1.674 1.00 0.00 C ATOM 274 O TRP A 23 -8.000 4.273 1.992 1.00 0.00 O ATOM 275 CB TRP A 23 -7.821 1.847 3.811 1.00 0.00 C ATOM 276 CG TRP A 23 -8.875 0.839 3.461 1.00 0.00 C ATOM 277 CD1 TRP A 23 -8.689 -0.500 3.278 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.265 1.089 3.224 1.00 0.00 C ATOM 279 NE1 TRP A 23 -9.881 -1.103 2.958 1.00 0.00 N ATOM 280 CE2 TRP A 23 -10.864 -0.150 2.918 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.062 2.236 3.246 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.223 -0.270 2.638 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.411 2.115 2.967 1.00 0.00 C ATOM 284 CH2 TRP A 23 -12.979 0.870 2.668 1.00 0.00 C ATOM 0 H TRP A 23 -5.416 2.521 4.033 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.647 1.320 2.071 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.201 1.452 4.616 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.301 2.749 4.192 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.742 -1.011 3.371 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.013 -2.099 2.779 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.632 3.200 3.477 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.664 -1.228 2.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.037 2.995 2.980 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.036 0.809 2.457 1.00 0.00 H new ATOM 295 N PRO A 24 -8.048 2.604 0.481 1.00 0.00 N ATOM 296 CA PRO A 24 -7.727 1.243 0.062 1.00 0.00 C ATOM 297 C PRO A 24 -6.483 1.142 -0.837 1.00 0.00 C ATOM 298 O PRO A 24 -6.435 0.295 -1.729 1.00 0.00 O ATOM 299 CB PRO A 24 -8.977 0.885 -0.737 1.00 0.00 C ATOM 300 CG PRO A 24 -9.422 2.176 -1.361 1.00 0.00 C ATOM 301 CD PRO A 24 -8.800 3.304 -0.563 1.00 0.00 C ATOM 0 HA PRO A 24 -7.491 0.594 0.905 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.758 0.134 -1.496 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.752 0.470 -0.093 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.109 2.226 -2.404 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.509 2.253 -1.350 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.149 3.923 -1.181 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.558 3.963 -0.139 1.00 0.00 H new ATOM 309 N VAL A 25 -5.484 1.994 -0.620 1.00 0.00 N ATOM 310 CA VAL A 25 -4.274 1.970 -1.448 1.00 0.00 C ATOM 311 C VAL A 25 -2.995 2.006 -0.602 1.00 0.00 C ATOM 312 O VAL A 25 -2.912 2.717 0.393 1.00 0.00 O ATOM 313 CB VAL A 25 -4.250 3.162 -2.441 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.043 3.084 -3.365 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.536 3.222 -3.254 1.00 0.00 C ATOM 0 H VAL A 25 -5.484 2.703 0.113 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.302 1.031 -2.001 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.171 4.077 -1.853 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.053 3.932 -4.049 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.129 3.107 -2.772 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.081 2.157 -3.936 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.493 4.066 -3.942 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.652 2.298 -3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.386 3.344 -2.582 1.00 0.00 H new ATOM 325 N CYS A 26 -1.992 1.245 -1.010 1.00 0.00 N ATOM 326 CA CYS A 26 -0.726 1.211 -0.305 1.00 0.00 C ATOM 327 C CYS A 26 0.203 2.286 -0.865 1.00 0.00 C ATOM 328 O CYS A 26 0.517 2.283 -2.058 1.00 0.00 O ATOM 329 CB CYS A 26 -0.090 -0.169 -0.451 1.00 0.00 C ATOM 330 SG CYS A 26 -1.144 -1.536 0.128 1.00 0.00 S ATOM 0 H CYS A 26 -2.033 0.640 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.895 1.408 0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.158 -0.334 -1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.847 -0.186 0.105 1.00 0.00 H new ATOM 335 N THR A 27 0.635 3.207 -0.011 1.00 0.00 N ATOM 336 CA THR A 27 1.518 4.285 -0.442 1.00 0.00 C ATOM 337 C THR A 27 2.695 4.437 0.514 1.00 0.00 C ATOM 338 O THR A 27 2.535 4.368 1.733 1.00 0.00 O ATOM 339 CB THR A 27 0.775 5.639 -0.531 1.00 0.00 C ATOM 340 OG1 THR A 27 0.341 6.054 0.770 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.422 5.555 -1.467 1.00 0.00 C ATOM 0 H THR A 27 0.390 3.229 0.979 1.00 0.00 H new ATOM 0 HA THR A 27 1.877 4.014 -1.435 1.00 0.00 H new ATOM 0 HB THR A 27 1.473 6.373 -0.933 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.126 6.913 0.701 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.922 6.523 -1.507 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.084 5.280 -2.466 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.119 4.802 -1.100 1.00 0.00 H new ATOM 349 N ARG A 28 3.878 4.657 -0.035 1.00 0.00 N ATOM 350 CA ARG A 28 5.064 4.832 0.783 1.00 0.00 C ATOM 351 C ARG A 28 5.212 6.299 1.140 1.00 0.00 C ATOM 352 O ARG A 28 5.672 7.099 0.326 1.00 0.00 O ATOM 353 CB ARG A 28 6.307 4.336 0.047 1.00 0.00 C ATOM 354 CG ARG A 28 7.598 4.556 0.816 1.00 0.00 C ATOM 355 CD ARG A 28 8.802 4.097 0.017 1.00 0.00 C ATOM 356 NE ARG A 28 8.822 2.644 -0.170 1.00 0.00 N ATOM 357 CZ ARG A 28 9.766 1.990 -0.851 1.00 0.00 C ATOM 358 NH1 ARG A 28 10.747 2.663 -1.445 1.00 0.00 N ATOM 359 NH2 ARG A 28 9.730 0.664 -0.936 1.00 0.00 N ATOM 0 H ARG A 28 4.041 4.718 -1.040 1.00 0.00 H new ATOM 0 HA ARG A 28 4.958 4.245 1.695 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.195 3.272 -0.161 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.376 4.844 -0.915 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.703 5.613 1.060 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.558 4.014 1.761 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.798 4.587 -0.957 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.714 4.408 0.526 1.00 0.00 H new ATOM 0 HE ARG A 28 8.068 2.098 0.246 1.00 0.00 H new ATOM 0 HH11 ARG A 28 10.779 3.680 -1.381 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.467 2.162 -1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.980 0.144 -0.480 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.452 0.167 -1.457 1.00 0.00 H new ATOM 373 N ASN A 29 4.783 6.641 2.351 1.00 0.00 N ATOM 374 CA ASN A 29 4.830 8.020 2.835 1.00 0.00 C ATOM 375 C ASN A 29 4.034 8.930 1.907 1.00 0.00 C ATOM 376 O ASN A 29 4.344 10.107 1.750 1.00 0.00 O ATOM 377 CB ASN A 29 6.278 8.518 2.955 1.00 0.00 C ATOM 378 CG ASN A 29 7.045 7.869 4.098 1.00 0.00 C ATOM 379 OD1 ASN A 29 6.342 7.158 4.972 1.00 0.00 O flip ATOM 380 ND2 ASN A 29 8.259 8.017 4.205 1.00 0.00 N flip ATOM 0 H ASN A 29 4.395 5.977 3.021 1.00 0.00 H new ATOM 0 HA ASN A 29 4.382 8.045 3.828 1.00 0.00 H new ATOM 0 HB2 ASN A 29 6.801 8.323 2.019 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.273 9.599 3.098 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.768 8.570 3.515 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.759 7.587 4.984 1.00 0.00 H new