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 44:sc= 2.4 USER MOD Set 1.2: A 27 THR OG1 : rot -93:sc= 1.17 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.382 (180deg=-0.382) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0411 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0148 USER MOD Single : A 13 THR OG1 : rot -18:sc= 0.786 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 149:sc= 0.984 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0179 K(o=-0.018,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.857 8.020 1.247 1.00 0.00 N ATOM 2 CA GLY A 1 2.850 8.949 0.773 1.00 0.00 C ATOM 3 C GLY A 1 2.588 8.824 -0.718 1.00 0.00 C ATOM 4 O GLY A 1 1.463 9.028 -1.171 1.00 0.00 O ATOM 0 H2 GLY A 1 3.995 8.150 2.270 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.920 8.778 1.316 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.168 9.967 0.997 1.00 0.00 H new ATOM 8 N VAL A 2 3.619 8.490 -1.483 1.00 0.00 N ATOM 9 CA VAL A 2 3.476 8.345 -2.928 1.00 0.00 C ATOM 10 C VAL A 2 2.983 6.941 -3.274 1.00 0.00 C ATOM 11 O VAL A 2 3.570 5.946 -2.856 1.00 0.00 O ATOM 12 CB VAL A 2 4.803 8.628 -3.656 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.572 8.820 -5.146 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.499 9.841 -3.055 1.00 0.00 C ATOM 0 H VAL A 2 4.560 8.315 -1.130 1.00 0.00 H new ATOM 0 HA VAL A 2 2.742 9.078 -3.263 1.00 0.00 H new ATOM 0 HB VAL A 2 5.454 7.763 -3.524 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.524 9.019 -5.639 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.128 7.917 -5.565 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.899 9.662 -5.304 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.434 10.023 -3.584 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.853 10.714 -3.148 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.708 9.655 -2.002 1.00 0.00 H new ATOM 24 N PRO A 3 1.877 6.829 -4.021 1.00 0.00 N ATOM 25 CA PRO A 3 1.290 5.539 -4.388 1.00 0.00 C ATOM 26 C PRO A 3 2.032 4.795 -5.500 1.00 0.00 C ATOM 27 O PRO A 3 1.415 4.326 -6.455 1.00 0.00 O ATOM 28 CB PRO A 3 -0.135 5.899 -4.845 1.00 0.00 C ATOM 29 CG PRO A 3 -0.299 7.363 -4.581 1.00 0.00 C ATOM 30 CD PRO A 3 1.083 7.945 -4.538 1.00 0.00 C ATOM 0 HA PRO A 3 1.334 4.852 -3.543 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.273 5.676 -5.903 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.878 5.319 -4.298 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.894 7.834 -5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.820 7.531 -3.639 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.421 8.262 -5.524 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.136 8.818 -3.887 1.00 0.00 H new ATOM 38 N ILE A 4 3.342 4.648 -5.361 1.00 0.00 N ATOM 39 CA ILE A 4 4.124 3.918 -6.363 1.00 0.00 C ATOM 40 C ILE A 4 4.294 2.455 -5.947 1.00 0.00 C ATOM 41 O ILE A 4 5.308 1.821 -6.238 1.00 0.00 O ATOM 42 CB ILE A 4 5.518 4.544 -6.648 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.453 4.472 -5.425 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.365 5.979 -7.131 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.219 5.544 -4.384 1.00 0.00 C ATOM 0 H ILE A 4 3.884 5.016 -4.579 1.00 0.00 H new ATOM 0 HA ILE A 4 3.554 3.984 -7.290 1.00 0.00 H new ATOM 0 HB ILE A 4 5.985 3.954 -7.437 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.337 3.496 -4.954 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.485 4.539 -5.770 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.350 6.404 -7.326 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.775 5.993 -8.047 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.861 6.569 -6.366 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.923 5.413 -3.562 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.365 6.526 -4.834 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.200 5.467 -4.005 1.00 0.00 H new ATOM 57 N CYS A 5 3.292 1.929 -5.263 1.00 0.00 N ATOM 58 CA CYS A 5 3.316 0.549 -4.804 1.00 0.00 C ATOM 59 C CYS A 5 2.647 -0.360 -5.824 1.00 0.00 C ATOM 60 O CYS A 5 3.114 -1.465 -6.089 1.00 0.00 O ATOM 61 CB CYS A 5 2.614 0.444 -3.455 1.00 0.00 C ATOM 62 SG CYS A 5 3.160 1.706 -2.263 1.00 0.00 S ATOM 0 H CYS A 5 2.446 2.440 -5.012 1.00 0.00 H new ATOM 0 HA CYS A 5 4.352 0.230 -4.690 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.538 0.536 -3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.794 -0.546 -3.035 1.00 0.00 H new ATOM 67 N GLY A 6 1.557 0.129 -6.403 1.00 0.00 N ATOM 68 CA GLY A 6 0.835 -0.631 -7.402 1.00 0.00 C ATOM 69 C GLY A 6 0.035 -1.780 -6.819 1.00 0.00 C ATOM 70 O GLY A 6 -0.093 -2.828 -7.449 1.00 0.00 O ATOM 0 H GLY A 6 1.159 1.045 -6.196 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.161 0.036 -7.939 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.543 -1.024 -8.132 1.00 0.00 H new ATOM 74 N GLU A 7 -0.533 -1.583 -5.632 1.00 0.00 N ATOM 75 CA GLU A 7 -1.341 -2.611 -5.008 1.00 0.00 C ATOM 76 C GLU A 7 -2.409 -1.985 -4.128 1.00 0.00 C ATOM 77 O GLU A 7 -2.180 -0.962 -3.468 1.00 0.00 O ATOM 78 CB GLU A 7 -0.493 -3.602 -4.196 1.00 0.00 C ATOM 79 CG GLU A 7 0.306 -2.974 -3.063 1.00 0.00 C ATOM 80 CD GLU A 7 0.863 -4.011 -2.104 1.00 0.00 C ATOM 81 OE1 GLU A 7 0.071 -4.709 -1.447 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.096 -4.129 -1.999 1.00 0.00 O ATOM 0 H GLU A 7 -0.446 -0.723 -5.090 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.821 -3.174 -5.808 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.150 -4.366 -3.780 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.196 -4.108 -4.872 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.127 -2.391 -3.481 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.331 -2.280 -2.514 1.00 0.00 H new ATOM 89 N THR A 8 -3.577 -2.601 -4.127 1.00 0.00 N ATOM 90 CA THR A 8 -4.685 -2.131 -3.334 1.00 0.00 C ATOM 91 C THR A 8 -4.640 -2.776 -1.959 1.00 0.00 C ATOM 92 O THR A 8 -4.461 -3.986 -1.835 1.00 0.00 O ATOM 93 CB THR A 8 -6.031 -2.434 -4.018 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.958 -3.690 -4.706 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.405 -1.333 -5.000 1.00 0.00 C ATOM 0 H THR A 8 -3.778 -3.437 -4.675 1.00 0.00 H new ATOM 0 HA THR A 8 -4.599 -1.049 -3.232 1.00 0.00 H new ATOM 0 HB THR A 8 -6.800 -2.484 -3.247 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.818 -3.877 -5.137 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.360 -1.572 -5.469 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.489 -0.385 -4.469 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.634 -1.252 -5.767 1.00 0.00 H new ATOM 103 N CYS A 9 -4.807 -1.972 -0.928 1.00 0.00 N ATOM 104 CA CYS A 9 -4.780 -2.477 0.428 1.00 0.00 C ATOM 105 C CYS A 9 -6.189 -2.838 0.870 1.00 0.00 C ATOM 106 O CYS A 9 -6.592 -2.563 1.997 1.00 0.00 O ATOM 107 CB CYS A 9 -4.160 -1.444 1.377 1.00 0.00 C ATOM 108 SG CYS A 9 -3.692 -2.127 3.001 1.00 0.00 S ATOM 0 H CYS A 9 -4.963 -0.967 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.162 -3.374 0.459 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.276 -1.015 0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.869 -0.630 1.526 1.00 0.00 H new ATOM 113 N THR A 10 -6.937 -3.457 -0.032 1.00 0.00 N ATOM 114 CA THR A 10 -8.301 -3.858 0.251 1.00 0.00 C ATOM 115 C THR A 10 -8.349 -4.863 1.395 1.00 0.00 C ATOM 116 O THR A 10 -9.249 -4.826 2.233 1.00 0.00 O ATOM 117 CB THR A 10 -8.967 -4.458 -0.999 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.062 -5.367 -1.641 1.00 0.00 O ATOM 119 CG2 THR A 10 -9.369 -3.364 -1.977 1.00 0.00 C ATOM 0 H THR A 10 -6.616 -3.692 -0.971 1.00 0.00 H new ATOM 0 HA THR A 10 -8.851 -2.965 0.548 1.00 0.00 H new ATOM 0 HB THR A 10 -9.865 -4.992 -0.687 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.490 -5.748 -2.436 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.838 -3.813 -2.853 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.074 -2.686 -1.495 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.484 -2.808 -2.285 1.00 0.00 H new ATOM 127 N LEU A 11 -7.362 -5.753 1.421 1.00 0.00 N ATOM 128 CA LEU A 11 -7.263 -6.774 2.456 1.00 0.00 C ATOM 129 C LEU A 11 -6.645 -6.207 3.732 1.00 0.00 C ATOM 130 O LEU A 11 -6.501 -6.916 4.727 1.00 0.00 O ATOM 131 CB LEU A 11 -6.426 -7.952 1.953 1.00 0.00 C ATOM 132 CG LEU A 11 -6.962 -8.644 0.698 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.010 -9.742 0.249 1.00 0.00 C ATOM 134 CD2 LEU A 11 -8.351 -9.212 0.953 1.00 0.00 C ATOM 0 H LEU A 11 -6.613 -5.786 0.729 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.271 -7.118 2.688 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.415 -7.598 1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.351 -8.690 2.751 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.035 -7.904 -0.099 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.406 -10.224 -0.645 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.035 -9.309 0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.906 -10.481 1.044 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.716 -9.700 0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.304 -9.938 1.764 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.029 -8.404 1.228 1.00 0.00 H new ATOM 146 N GLY A 12 -6.280 -4.931 3.693 1.00 0.00 N ATOM 147 CA GLY A 12 -5.680 -4.290 4.848 1.00 0.00 C ATOM 148 C GLY A 12 -4.262 -4.765 5.107 1.00 0.00 C ATOM 149 O GLY A 12 -3.829 -4.853 6.256 1.00 0.00 O ATOM 0 H GLY A 12 -6.389 -4.327 2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.676 -3.210 4.699 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.292 -4.488 5.728 1.00 0.00 H new ATOM 153 N THR A 13 -3.533 -5.061 4.038 1.00 0.00 N ATOM 154 CA THR A 13 -2.154 -5.519 4.141 1.00 0.00 C ATOM 155 C THR A 13 -1.420 -5.297 2.819 1.00 0.00 C ATOM 156 O THR A 13 -1.873 -5.751 1.769 1.00 0.00 O ATOM 157 CB THR A 13 -2.080 -7.022 4.512 1.00 0.00 C ATOM 158 OG1 THR A 13 -2.770 -7.270 5.743 1.00 0.00 O ATOM 159 CG2 THR A 13 -0.634 -7.483 4.648 1.00 0.00 C ATOM 0 H THR A 13 -3.879 -4.991 3.081 1.00 0.00 H new ATOM 0 HA THR A 13 -1.678 -4.939 4.932 1.00 0.00 H new ATOM 0 HB THR A 13 -2.556 -7.583 3.708 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.889 -6.426 6.227 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.612 -8.541 4.909 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.113 -7.332 3.702 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.140 -6.906 5.430 1.00 0.00 H new ATOM 167 N CYS A 14 -0.284 -4.612 2.888 1.00 0.00 N ATOM 168 CA CYS A 14 0.533 -4.343 1.711 1.00 0.00 C ATOM 169 C CYS A 14 1.624 -5.384 1.611 1.00 0.00 C ATOM 170 O CYS A 14 2.233 -5.754 2.618 1.00 0.00 O ATOM 171 CB CYS A 14 1.148 -2.949 1.781 1.00 0.00 C ATOM 172 SG CYS A 14 -0.074 -1.609 1.973 1.00 0.00 S ATOM 0 H CYS A 14 0.094 -4.230 3.755 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.102 -4.389 0.826 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.846 -2.913 2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.727 -2.772 0.874 1.00 0.00 H new ATOM 177 N TYR A 15 1.860 -5.868 0.410 1.00 0.00 N ATOM 178 CA TYR A 15 2.869 -6.877 0.196 1.00 0.00 C ATOM 179 C TYR A 15 4.226 -6.243 -0.069 1.00 0.00 C ATOM 180 O TYR A 15 5.265 -6.837 0.230 1.00 0.00 O ATOM 181 CB TYR A 15 2.473 -7.806 -0.950 1.00 0.00 C ATOM 182 CG TYR A 15 1.357 -8.772 -0.598 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.125 -8.317 -0.140 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.543 -10.144 -0.717 1.00 0.00 C ATOM 185 CE1 TYR A 15 -0.886 -9.200 0.189 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.535 -11.032 -0.392 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.676 -10.556 0.060 1.00 0.00 C ATOM 188 OH TYR A 15 -1.680 -11.439 0.387 1.00 0.00 O ATOM 0 H TYR A 15 1.365 -5.577 -0.433 1.00 0.00 H new ATOM 0 HA TYR A 15 2.947 -7.472 1.106 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.163 -7.203 -1.804 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.348 -8.375 -1.263 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.045 -7.255 -0.040 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.491 -10.523 -1.069 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.836 -8.829 0.545 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.696 -12.095 -0.492 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.370 -12.357 0.238 1.00 0.00 H new ATOM 198 N THR A 16 4.231 -5.042 -0.633 1.00 0.00 N ATOM 199 CA THR A 16 5.490 -4.374 -0.920 1.00 0.00 C ATOM 200 C THR A 16 6.012 -3.618 0.310 1.00 0.00 C ATOM 201 O THR A 16 5.432 -2.617 0.773 1.00 0.00 O ATOM 202 CB THR A 16 5.401 -3.450 -2.162 1.00 0.00 C ATOM 203 OG1 THR A 16 6.691 -2.894 -2.466 1.00 0.00 O ATOM 204 CG2 THR A 16 4.398 -2.328 -1.969 1.00 0.00 C ATOM 0 H THR A 16 3.395 -4.520 -0.896 1.00 0.00 H new ATOM 0 HA THR A 16 6.212 -5.153 -1.165 1.00 0.00 H new ATOM 0 HB THR A 16 5.060 -4.066 -2.994 1.00 0.00 H new ATOM 0 HG1 THR A 16 6.766 -2.751 -3.433 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.370 -1.707 -2.864 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.409 -2.751 -1.789 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.693 -1.719 -1.114 1.00 0.00 H new ATOM 212 N ALA A 17 7.120 -4.124 0.844 1.00 0.00 N ATOM 213 CA ALA A 17 7.754 -3.546 2.018 1.00 0.00 C ATOM 214 C ALA A 17 8.038 -2.067 1.812 1.00 0.00 C ATOM 215 O ALA A 17 8.515 -1.653 0.751 1.00 0.00 O ATOM 216 CB ALA A 17 9.037 -4.296 2.348 1.00 0.00 C ATOM 0 H ALA A 17 7.600 -4.944 0.474 1.00 0.00 H new ATOM 0 HA ALA A 17 7.067 -3.642 2.859 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.501 -3.853 3.229 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.806 -5.342 2.547 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.724 -4.231 1.504 1.00 0.00 H new ATOM 222 N GLY A 18 7.730 -1.273 2.823 1.00 0.00 N ATOM 223 CA GLY A 18 7.946 0.149 2.733 1.00 0.00 C ATOM 224 C GLY A 18 6.666 0.911 2.462 1.00 0.00 C ATOM 225 O GLY A 18 6.580 2.103 2.749 1.00 0.00 O ATOM 0 H GLY A 18 7.333 -1.592 3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.388 0.506 3.663 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.664 0.355 1.939 1.00 0.00 H new ATOM 229 N CYS A 19 5.667 0.238 1.903 1.00 0.00 N ATOM 230 CA CYS A 19 4.407 0.903 1.606 1.00 0.00 C ATOM 231 C CYS A 19 3.443 0.841 2.781 1.00 0.00 C ATOM 232 O CYS A 19 3.224 -0.214 3.376 1.00 0.00 O ATOM 233 CB CYS A 19 3.759 0.308 0.359 1.00 0.00 C ATOM 234 SG CYS A 19 4.603 0.774 -1.186 1.00 0.00 S ATOM 0 H CYS A 19 5.704 -0.750 1.651 1.00 0.00 H new ATOM 0 HA CYS A 19 4.635 1.952 1.418 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.750 -0.778 0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.720 0.632 0.309 1.00 0.00 H new ATOM 239 N SER A 20 2.861 1.988 3.092 1.00 0.00 N ATOM 240 CA SER A 20 1.900 2.112 4.166 1.00 0.00 C ATOM 241 C SER A 20 0.502 1.847 3.622 1.00 0.00 C ATOM 242 O SER A 20 0.238 2.070 2.437 1.00 0.00 O ATOM 243 CB SER A 20 1.982 3.512 4.773 1.00 0.00 C ATOM 244 OG SER A 20 3.324 3.839 5.093 1.00 0.00 O ATOM 0 H SER A 20 3.046 2.862 2.601 1.00 0.00 H new ATOM 0 HA SER A 20 2.122 1.383 4.946 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.581 4.243 4.071 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.366 3.562 5.671 1.00 0.00 H new ATOM 0 HG SER A 20 3.358 4.739 5.479 1.00 0.00 H new ATOM 250 N CYS A 21 -0.386 1.355 4.464 1.00 0.00 N ATOM 251 CA CYS A 21 -1.733 1.053 4.024 1.00 0.00 C ATOM 252 C CYS A 21 -2.655 2.255 4.164 1.00 0.00 C ATOM 253 O CYS A 21 -3.024 2.651 5.268 1.00 0.00 O ATOM 254 CB CYS A 21 -2.304 -0.128 4.809 1.00 0.00 C ATOM 255 SG CYS A 21 -3.991 -0.604 4.306 1.00 0.00 S ATOM 0 H CYS A 21 -0.201 1.158 5.448 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.675 0.790 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.643 -0.986 4.687 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.309 0.122 5.870 1.00 0.00 H new ATOM 260 N SER A 22 -3.054 2.799 3.029 1.00 0.00 N ATOM 261 CA SER A 22 -3.970 3.916 2.984 1.00 0.00 C ATOM 262 C SER A 22 -5.215 3.448 2.249 1.00 0.00 C ATOM 263 O SER A 22 -5.436 3.797 1.088 1.00 0.00 O ATOM 264 CB SER A 22 -3.322 5.129 2.305 1.00 0.00 C ATOM 265 OG SER A 22 -2.516 4.734 1.208 1.00 0.00 O ATOM 0 H SER A 22 -2.749 2.475 2.111 1.00 0.00 H new ATOM 0 HA SER A 22 -4.236 4.242 3.990 1.00 0.00 H new ATOM 0 HB2 SER A 22 -4.097 5.814 1.962 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.714 5.672 3.029 1.00 0.00 H new ATOM 0 HG SER A 22 -2.992 4.061 0.678 1.00 0.00 H new ATOM 271 N TRP A 23 -5.969 2.586 2.939 1.00 0.00 N ATOM 272 CA TRP A 23 -7.178 1.949 2.412 1.00 0.00 C ATOM 273 C TRP A 23 -7.935 2.839 1.428 1.00 0.00 C ATOM 274 O TRP A 23 -8.220 4.001 1.715 1.00 0.00 O ATOM 275 CB TRP A 23 -8.111 1.567 3.563 1.00 0.00 C ATOM 276 CG TRP A 23 -9.082 0.486 3.201 1.00 0.00 C ATOM 277 CD1 TRP A 23 -8.808 -0.842 3.068 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.475 0.639 2.900 1.00 0.00 C ATOM 279 NE1 TRP A 23 -9.944 -1.529 2.719 1.00 0.00 N ATOM 280 CE2 TRP A 23 -10.982 -0.642 2.609 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.344 1.734 2.856 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.317 -0.858 2.277 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.669 1.518 2.524 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.145 0.232 2.240 1.00 0.00 C ATOM 0 H TRP A 23 -5.752 2.307 3.896 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.854 1.060 1.870 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.513 1.240 4.413 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.663 2.451 3.883 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.836 -1.290 3.216 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.005 -2.536 2.566 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.987 2.729 3.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.686 -1.849 2.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.349 2.356 2.483 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.186 0.097 1.987 1.00 0.00 H new ATOM 295 N PRO A 24 -8.260 2.299 0.242 1.00 0.00 N ATOM 296 CA PRO A 24 -7.945 0.927 -0.145 1.00 0.00 C ATOM 297 C PRO A 24 -6.703 0.797 -1.040 1.00 0.00 C ATOM 298 O PRO A 24 -6.636 -0.103 -1.874 1.00 0.00 O ATOM 299 CB PRO A 24 -9.198 0.560 -0.936 1.00 0.00 C ATOM 300 CG PRO A 24 -9.629 1.839 -1.595 1.00 0.00 C ATOM 301 CD PRO A 24 -8.989 2.981 -0.830 1.00 0.00 C ATOM 0 HA PRO A 24 -7.711 0.296 0.712 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.986 -0.213 -1.675 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.978 0.171 -0.282 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.319 1.856 -2.640 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.715 1.930 -1.583 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.321 3.565 -1.463 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.736 3.669 -0.434 1.00 0.00 H new ATOM 309 N VAL A 25 -5.725 1.685 -0.886 1.00 0.00 N ATOM 310 CA VAL A 25 -4.516 1.636 -1.718 1.00 0.00 C ATOM 311 C VAL A 25 -3.247 1.758 -0.869 1.00 0.00 C ATOM 312 O VAL A 25 -3.241 2.439 0.152 1.00 0.00 O ATOM 313 CB VAL A 25 -4.522 2.767 -2.780 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.340 2.638 -3.731 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.829 2.776 -3.563 1.00 0.00 C ATOM 0 H VAL A 25 -5.740 2.441 -0.202 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.518 0.668 -2.220 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.431 3.714 -2.248 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.372 3.445 -4.463 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.410 2.698 -3.166 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.390 1.679 -4.246 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.806 3.578 -4.300 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.955 1.820 -4.071 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.662 2.936 -2.879 1.00 0.00 H new ATOM 325 N CYS A 26 -2.168 1.107 -1.290 1.00 0.00 N ATOM 326 CA CYS A 26 -0.916 1.185 -0.556 1.00 0.00 C ATOM 327 C CYS A 26 -0.071 2.346 -1.076 1.00 0.00 C ATOM 328 O CYS A 26 0.071 2.525 -2.288 1.00 0.00 O ATOM 329 CB CYS A 26 -0.158 -0.132 -0.675 1.00 0.00 C ATOM 330 SG CYS A 26 -0.982 -1.524 0.158 1.00 0.00 S ATOM 0 H CYS A 26 -2.137 0.526 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.132 1.365 0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.031 -0.374 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.840 -0.007 -0.254 1.00 0.00 H new ATOM 335 N THR A 27 0.475 3.140 -0.162 1.00 0.00 N ATOM 336 CA THR A 27 1.292 4.285 -0.535 1.00 0.00 C ATOM 337 C THR A 27 2.677 4.213 0.103 1.00 0.00 C ATOM 338 O THR A 27 2.812 3.986 1.303 1.00 0.00 O ATOM 339 CB THR A 27 0.614 5.607 -0.130 1.00 0.00 C ATOM 340 OG1 THR A 27 0.111 5.510 1.210 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.524 5.951 -1.080 1.00 0.00 C ATOM 0 H THR A 27 0.365 3.010 0.844 1.00 0.00 H new ATOM 0 HA THR A 27 1.401 4.257 -1.619 1.00 0.00 H new ATOM 0 HB THR A 27 1.360 6.400 -0.183 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.824 5.218 1.188 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.985 6.889 -0.771 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.134 6.055 -2.092 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.269 5.156 -1.058 1.00 0.00 H new ATOM 349 N ARG A 28 3.704 4.419 -0.702 1.00 0.00 N ATOM 350 CA ARG A 28 5.075 4.390 -0.221 1.00 0.00 C ATOM 351 C ARG A 28 5.507 5.797 0.150 1.00 0.00 C ATOM 352 O ARG A 28 5.673 6.652 -0.724 1.00 0.00 O ATOM 353 CB ARG A 28 6.005 3.825 -1.291 1.00 0.00 C ATOM 354 CG ARG A 28 7.414 3.550 -0.796 1.00 0.00 C ATOM 355 CD ARG A 28 8.335 3.159 -1.941 1.00 0.00 C ATOM 356 NE ARG A 28 7.843 1.992 -2.685 1.00 0.00 N ATOM 357 CZ ARG A 28 7.799 0.747 -2.198 1.00 0.00 C ATOM 358 NH1 ARG A 28 8.291 0.478 -0.992 1.00 0.00 N ATOM 359 NH2 ARG A 28 7.278 -0.231 -2.933 1.00 0.00 N ATOM 0 H ARG A 28 3.614 4.610 -1.700 1.00 0.00 H new ATOM 0 HA ARG A 28 5.130 3.747 0.657 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.579 2.899 -1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.053 4.526 -2.124 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.806 4.436 -0.297 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.392 2.751 -0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.440 4.003 -2.623 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.328 2.942 -1.547 1.00 0.00 H new ATOM 0 HE ARG A 28 7.512 2.141 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.705 1.223 -0.432 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.254 -0.474 -0.627 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.914 -0.030 -3.864 1.00 0.00 H new ATOM 0 HH22 ARG A 28 7.243 -1.182 -2.565 1.00 0.00 H new ATOM 373 N ASN A 29 5.668 6.030 1.448 1.00 0.00 N ATOM 374 CA ASN A 29 6.065 7.339 1.962 1.00 0.00 C ATOM 375 C ASN A 29 5.104 8.417 1.472 1.00 0.00 C ATOM 376 O ASN A 29 5.482 9.574 1.295 1.00 0.00 O ATOM 377 CB ASN A 29 7.506 7.686 1.549 1.00 0.00 C ATOM 378 CG ASN A 29 8.535 6.737 2.138 1.00 0.00 C ATOM 379 OD1 ASN A 29 8.528 5.538 1.860 1.00 0.00 O ATOM 380 ND2 ASN A 29 9.433 7.270 2.956 1.00 0.00 N ATOM 0 H ASN A 29 5.529 5.323 2.170 1.00 0.00 H new ATOM 0 HA ASN A 29 6.025 7.297 3.050 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.582 7.666 0.462 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.734 8.704 1.866 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.151 6.681 3.379 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.406 8.269 3.162 1.00 0.00 H new