USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 Single : A 1 LEU N :NH3+ 167:sc= -1.6 (180deg=-2.14!) USER MOD Single : A 2 ASN : amide:sc= 0.192 K(o=0.19,f=-4.2!) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 6 ASN : amide:sc= -0.266 X(o=-0.27,f=-0.13) USER MOD Single : A 9 THR OG1 : rot -46:sc= 0.511 USER MOD Single : A 12 SER OG : rot 136:sc= 0.393 USER MOD Single : A 14 TYR OH : rot -159:sc= -1.45 USER MOD Single : A 17 SER OG : rot 62:sc= 0.414 USER MOD Single : A 21 LYS NZ :NH3+ 156:sc= -0.125 (180deg=-0.727) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0952) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 5.184 -9.548 -1.861 1.00 0.00 N ATOM 2 CA LEU A 1 5.455 -8.634 -2.993 1.00 0.00 C ATOM 3 C LEU A 1 5.490 -7.186 -2.511 1.00 0.00 C ATOM 4 O LEU A 1 4.467 -6.504 -2.464 1.00 0.00 O ATOM 5 CB LEU A 1 4.422 -8.813 -4.126 1.00 0.00 C ATOM 6 CG LEU A 1 2.939 -8.700 -3.737 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.104 -8.350 -4.957 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.432 -9.999 -3.127 1.00 0.00 C ATOM 0 H1 LEU A 1 4.946 -10.492 -2.226 1.00 0.00 H new ATOM 0 H2 LEU A 1 6.029 -9.613 -1.258 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.387 -9.182 -1.302 1.00 0.00 H new ATOM 0 HA LEU A 1 6.433 -8.888 -3.402 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.629 -8.069 -4.895 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.581 -9.792 -4.579 1.00 0.00 H new ATOM 0 HG LEU A 1 2.846 -7.909 -2.993 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.055 -8.272 -4.670 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.440 -7.397 -5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.217 -9.129 -5.711 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.380 -9.890 -2.861 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.542 -10.808 -3.850 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.010 -10.231 -2.232 1.00 0.00 H new ATOM 22 N ASN A 2 6.676 -6.722 -2.150 1.00 0.00 N ATOM 23 CA ASN A 2 6.840 -5.377 -1.605 1.00 0.00 C ATOM 24 C ASN A 2 7.389 -4.415 -2.655 1.00 0.00 C ATOM 25 O ASN A 2 7.971 -3.385 -2.316 1.00 0.00 O ATOM 26 CB ASN A 2 7.778 -5.394 -0.392 1.00 0.00 C ATOM 27 CG ASN A 2 9.212 -5.754 -0.754 1.00 0.00 C ATOM 28 OD1 ASN A 2 9.459 -6.558 -1.654 1.00 0.00 O ATOM 29 ND2 ASN A 2 10.168 -5.151 -0.066 1.00 0.00 N ATOM 0 H ASN A 2 7.542 -7.255 -2.223 1.00 0.00 H new ATOM 0 HA ASN A 2 5.854 -5.031 -1.295 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.765 -4.414 0.084 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.403 -6.109 0.340 1.00 0.00 H new ATOM 0 HD21 ASN A 2 11.147 -5.346 -0.274 1.00 0.00 H new ATOM 0 HD22 ASN A 2 9.926 -4.491 0.673 1.00 0.00 H new ATOM 36 N ASN A 3 7.210 -4.750 -3.927 1.00 0.00 N ATOM 37 CA ASN A 3 7.698 -3.899 -5.011 1.00 0.00 C ATOM 38 C ASN A 3 7.121 -2.478 -4.931 1.00 0.00 C ATOM 39 O ASN A 3 7.885 -1.513 -4.919 1.00 0.00 O ATOM 40 CB ASN A 3 7.412 -4.524 -6.385 1.00 0.00 C ATOM 41 CG ASN A 3 7.831 -3.622 -7.532 1.00 0.00 C ATOM 42 OD1 ASN A 3 7.047 -2.807 -8.018 1.00 0.00 O ATOM 43 ND2 ASN A 3 9.071 -3.760 -7.972 1.00 0.00 N ATOM 0 H ASN A 3 6.734 -5.598 -4.234 1.00 0.00 H new ATOM 0 HA ASN A 3 8.778 -3.822 -4.889 1.00 0.00 H new ATOM 0 HB2 ASN A 3 7.938 -5.475 -6.464 1.00 0.00 H new ATOM 0 HB3 ASN A 3 6.347 -4.741 -6.468 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.407 -3.179 -8.740 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.691 -4.447 -7.543 1.00 0.00 H new ATOM 50 N PRO A 4 5.780 -2.304 -4.855 1.00 0.00 N ATOM 51 CA PRO A 4 5.161 -0.987 -4.807 1.00 0.00 C ATOM 52 C PRO A 4 4.959 -0.489 -3.374 1.00 0.00 C ATOM 53 O PRO A 4 3.865 -0.054 -3.005 1.00 0.00 O ATOM 54 CB PRO A 4 3.806 -1.213 -5.497 1.00 0.00 C ATOM 55 CG PRO A 4 3.635 -2.701 -5.615 1.00 0.00 C ATOM 56 CD PRO A 4 4.743 -3.335 -4.819 1.00 0.00 C ATOM 0 HA PRO A 4 5.778 -0.225 -5.284 1.00 0.00 H new ATOM 0 HB2 PRO A 4 2.996 -0.774 -4.915 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.786 -0.740 -6.479 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.661 -3.009 -5.234 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.682 -3.013 -6.658 1.00 0.00 H new ATOM 0 HD2 PRO A 4 4.432 -3.564 -3.800 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.082 -4.269 -5.266 1.00 0.00 H new ATOM 64 N CYS A 5 6.013 -0.573 -2.566 1.00 0.00 N ATOM 65 CA CYS A 5 5.971 -0.073 -1.197 1.00 0.00 C ATOM 66 C CYS A 5 7.354 -0.123 -0.557 1.00 0.00 C ATOM 67 O CYS A 5 8.048 -1.136 -0.624 1.00 0.00 O ATOM 68 CB CYS A 5 4.990 -0.883 -0.347 1.00 0.00 C ATOM 69 SG CYS A 5 4.800 -0.268 1.358 1.00 0.00 S ATOM 0 H CYS A 5 6.907 -0.983 -2.837 1.00 0.00 H new ATOM 0 HA CYS A 5 5.634 0.963 -1.239 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.015 -0.879 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.325 -1.920 -0.313 1.00 0.00 H new ATOM 74 N ASN A 6 7.748 0.978 0.057 1.00 0.00 N ATOM 75 CA ASN A 6 9.008 1.040 0.791 1.00 0.00 C ATOM 76 C ASN A 6 8.740 1.436 2.243 1.00 0.00 C ATOM 77 O ASN A 6 9.652 1.560 3.063 1.00 0.00 O ATOM 78 CB ASN A 6 9.972 2.027 0.112 1.00 0.00 C ATOM 79 CG ASN A 6 11.376 1.997 0.695 1.00 0.00 C ATOM 80 OD1 ASN A 6 12.203 1.168 0.311 1.00 0.00 O ATOM 81 ND2 ASN A 6 11.665 2.917 1.603 1.00 0.00 N ATOM 0 H ASN A 6 7.214 1.847 0.064 1.00 0.00 H new ATOM 0 HA ASN A 6 9.479 0.057 0.785 1.00 0.00 H new ATOM 0 HB2 ASN A 6 10.024 1.799 -0.953 1.00 0.00 H new ATOM 0 HB3 ASN A 6 9.570 3.036 0.203 1.00 0.00 H new ATOM 0 HD21 ASN A 6 12.600 2.956 2.010 1.00 0.00 H new ATOM 0 HD22 ASN A 6 10.953 3.586 1.895 1.00 0.00 H new ATOM 88 N GLY A 7 7.467 1.596 2.553 1.00 0.00 N ATOM 89 CA GLY A 7 7.058 1.989 3.884 1.00 0.00 C ATOM 90 C GLY A 7 5.687 1.446 4.212 1.00 0.00 C ATOM 91 O GLY A 7 4.676 2.017 3.806 1.00 0.00 O ATOM 0 H GLY A 7 6.698 1.459 1.897 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.781 1.624 4.613 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.050 3.076 3.960 1.00 0.00 H new ATOM 95 N VAL A 8 5.653 0.335 4.935 1.00 0.00 N ATOM 96 CA VAL A 8 4.404 -0.365 5.207 1.00 0.00 C ATOM 97 C VAL A 8 3.590 0.351 6.281 1.00 0.00 C ATOM 98 O VAL A 8 3.560 -0.057 7.443 1.00 0.00 O ATOM 99 CB VAL A 8 4.653 -1.827 5.631 1.00 0.00 C ATOM 100 CG1 VAL A 8 3.340 -2.588 5.766 1.00 0.00 C ATOM 101 CG2 VAL A 8 5.562 -2.511 4.629 1.00 0.00 C ATOM 0 H VAL A 8 6.478 -0.102 5.345 1.00 0.00 H new ATOM 0 HA VAL A 8 3.835 -0.367 4.277 1.00 0.00 H new ATOM 0 HB VAL A 8 5.140 -1.824 6.606 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.544 -3.616 6.066 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.717 -2.107 6.520 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.818 -2.586 4.809 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.732 -3.543 4.937 1.00 0.00 H new ATOM 0 HG22 VAL A 8 5.093 -2.499 3.645 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.515 -1.984 4.584 1.00 0.00 H new ATOM 111 N THR A 9 2.939 1.429 5.880 1.00 0.00 N ATOM 112 CA THR A 9 2.043 2.161 6.759 1.00 0.00 C ATOM 113 C THR A 9 0.611 1.749 6.460 1.00 0.00 C ATOM 114 O THR A 9 -0.350 2.472 6.721 1.00 0.00 O ATOM 115 CB THR A 9 2.224 3.687 6.590 1.00 0.00 C ATOM 116 OG1 THR A 9 1.452 4.403 7.563 1.00 0.00 O ATOM 117 CG2 THR A 9 1.815 4.124 5.193 1.00 0.00 C ATOM 0 H THR A 9 3.016 1.820 4.941 1.00 0.00 H new ATOM 0 HA THR A 9 2.280 1.920 7.795 1.00 0.00 H new ATOM 0 HB THR A 9 3.279 3.915 6.740 1.00 0.00 H new ATOM 0 HG1 THR A 9 0.548 4.026 7.605 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.950 5.201 5.095 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.434 3.612 4.456 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.768 3.873 5.025 1.00 0.00 H new ATOM 125 N CYS A 10 0.499 0.553 5.931 1.00 0.00 N ATOM 126 CA CYS A 10 -0.769 0.013 5.483 1.00 0.00 C ATOM 127 C CYS A 10 -1.284 -1.070 6.419 1.00 0.00 C ATOM 128 O CYS A 10 -0.518 -1.883 6.941 1.00 0.00 O ATOM 129 CB CYS A 10 -0.628 -0.538 4.064 1.00 0.00 C ATOM 130 SG CYS A 10 -0.723 0.748 2.782 1.00 0.00 S ATOM 0 H CYS A 10 1.289 -0.079 5.797 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.497 0.824 5.487 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.326 -1.059 3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.411 -1.275 3.888 1.00 0.00 H new ATOM 135 N PRO A 11 -2.609 -1.067 6.645 1.00 0.00 N ATOM 136 CA PRO A 11 -3.307 -2.063 7.477 1.00 0.00 C ATOM 137 C PRO A 11 -3.145 -3.487 6.959 1.00 0.00 C ATOM 138 O PRO A 11 -3.218 -4.450 7.724 1.00 0.00 O ATOM 139 CB PRO A 11 -4.780 -1.647 7.364 1.00 0.00 C ATOM 140 CG PRO A 11 -4.839 -0.794 6.142 1.00 0.00 C ATOM 141 CD PRO A 11 -3.544 -0.061 6.119 1.00 0.00 C ATOM 0 HA PRO A 11 -2.913 -2.076 8.493 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.431 -2.516 7.272 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.105 -1.097 8.247 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.966 -1.399 5.244 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.682 -0.104 6.183 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.275 0.258 5.112 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.571 0.834 6.741 1.00 0.00 H new ATOM 149 N SER A 12 -2.939 -3.612 5.660 1.00 0.00 N ATOM 150 CA SER A 12 -2.821 -4.910 5.025 1.00 0.00 C ATOM 151 C SER A 12 -1.632 -4.897 4.072 1.00 0.00 C ATOM 152 O SER A 12 -1.205 -3.832 3.619 1.00 0.00 O ATOM 153 CB SER A 12 -4.117 -5.236 4.279 1.00 0.00 C ATOM 154 OG SER A 12 -4.176 -6.600 3.897 1.00 0.00 O ATOM 0 H SER A 12 -2.850 -2.822 5.021 1.00 0.00 H new ATOM 0 HA SER A 12 -2.656 -5.681 5.778 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.971 -4.999 4.914 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.194 -4.607 3.392 1.00 0.00 H new ATOM 0 HG SER A 12 -5.069 -6.955 4.088 1.00 0.00 H new ATOM 160 N GLY A 13 -1.115 -6.075 3.758 1.00 0.00 N ATOM 161 CA GLY A 13 0.100 -6.172 2.975 1.00 0.00 C ATOM 162 C GLY A 13 -0.154 -6.172 1.483 1.00 0.00 C ATOM 163 O GLY A 13 0.393 -7.006 0.757 1.00 0.00 O ATOM 0 H GLY A 13 -1.518 -6.971 4.033 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.755 -5.337 3.226 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.629 -7.085 3.248 1.00 0.00 H new ATOM 167 N TYR A 14 -0.988 -5.247 1.023 1.00 0.00 N ATOM 168 CA TYR A 14 -1.212 -5.087 -0.408 1.00 0.00 C ATOM 169 C TYR A 14 -0.117 -4.243 -1.039 1.00 0.00 C ATOM 170 O TYR A 14 0.992 -4.727 -1.266 1.00 0.00 O ATOM 171 CB TYR A 14 -2.602 -4.525 -0.734 1.00 0.00 C ATOM 172 CG TYR A 14 -3.256 -3.651 0.324 1.00 0.00 C ATOM 173 CD1 TYR A 14 -2.588 -2.592 0.927 1.00 0.00 C ATOM 174 CD2 TYR A 14 -4.576 -3.876 0.684 1.00 0.00 C ATOM 175 CE1 TYR A 14 -3.224 -1.794 1.861 1.00 0.00 C ATOM 176 CE2 TYR A 14 -5.213 -3.075 1.607 1.00 0.00 C ATOM 177 CZ TYR A 14 -4.531 -2.039 2.192 1.00 0.00 C ATOM 178 OH TYR A 14 -5.165 -1.231 3.101 1.00 0.00 O ATOM 0 H TYR A 14 -1.515 -4.603 1.613 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.173 -6.085 -0.844 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.526 -3.945 -1.654 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.267 -5.364 -0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.560 -2.390 0.663 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.116 -4.695 0.232 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.691 -0.979 2.329 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.244 -3.262 1.868 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.937 -1.704 3.476 1.00 0.00 H new ATOM 188 N ARG A 15 -0.414 -2.992 -1.315 1.00 0.00 N ATOM 189 CA ARG A 15 0.591 -2.079 -1.820 1.00 0.00 C ATOM 190 C ARG A 15 0.348 -0.702 -1.239 1.00 0.00 C ATOM 191 O ARG A 15 -0.762 -0.393 -0.798 1.00 0.00 O ATOM 192 CB ARG A 15 0.610 -2.050 -3.355 1.00 0.00 C ATOM 193 CG ARG A 15 -0.753 -1.862 -3.991 1.00 0.00 C ATOM 194 CD ARG A 15 -0.665 -1.813 -5.508 1.00 0.00 C ATOM 195 NE ARG A 15 0.085 -0.650 -5.971 1.00 0.00 N ATOM 196 CZ ARG A 15 0.321 -0.375 -7.255 1.00 0.00 C ATOM 197 NH1 ARG A 15 -0.134 -1.179 -8.207 1.00 0.00 N ATOM 198 NH2 ARG A 15 1.016 0.707 -7.585 1.00 0.00 N ATOM 0 H ARG A 15 -1.341 -2.583 -1.199 1.00 0.00 H new ATOM 0 HA ARG A 15 1.575 -2.427 -1.507 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.266 -1.244 -3.684 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.043 -2.982 -3.719 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.410 -2.678 -3.691 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.202 -0.940 -3.623 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.188 -2.722 -5.874 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.670 -1.789 -5.930 1.00 0.00 H new ATOM 0 HE ARG A 15 0.452 -0.007 -5.269 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.667 -2.012 -7.959 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.049 -0.964 -9.187 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.369 1.328 -6.857 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.197 0.917 -8.567 1.00 0.00 H new ATOM 212 N CYS A 16 1.375 0.119 -1.245 1.00 0.00 N ATOM 213 CA CYS A 16 1.331 1.378 -0.546 1.00 0.00 C ATOM 214 C CYS A 16 1.213 2.493 -1.554 1.00 0.00 C ATOM 215 O CYS A 16 2.209 2.976 -2.096 1.00 0.00 O ATOM 216 CB CYS A 16 2.578 1.544 0.324 1.00 0.00 C ATOM 217 SG CYS A 16 2.826 0.182 1.515 1.00 0.00 S ATOM 0 H CYS A 16 2.253 -0.067 -1.729 1.00 0.00 H new ATOM 0 HA CYS A 16 0.464 1.407 0.114 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.454 1.615 -0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.507 2.485 0.870 1.00 0.00 H new ATOM 222 N SER A 17 -0.015 2.880 -1.819 1.00 0.00 N ATOM 223 CA SER A 17 -0.306 3.863 -2.835 1.00 0.00 C ATOM 224 C SER A 17 -0.058 5.275 -2.320 1.00 0.00 C ATOM 225 O SER A 17 -0.829 6.180 -2.603 1.00 0.00 O ATOM 226 CB SER A 17 -1.751 3.689 -3.293 1.00 0.00 C ATOM 227 OG SER A 17 -2.604 3.463 -2.184 1.00 0.00 O ATOM 0 H SER A 17 -0.839 2.521 -1.336 1.00 0.00 H new ATOM 0 HA SER A 17 0.361 3.712 -3.684 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.076 4.578 -3.833 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.819 2.852 -3.987 1.00 0.00 H new ATOM 0 HG SER A 17 -2.582 4.242 -1.590 1.00 0.00 H new ATOM 233 N ILE A 18 1.054 5.458 -1.601 1.00 0.00 N ATOM 234 CA ILE A 18 1.393 6.737 -0.967 1.00 0.00 C ATOM 235 C ILE A 18 1.404 7.870 -1.995 1.00 0.00 C ATOM 236 O ILE A 18 1.280 9.046 -1.655 1.00 0.00 O ATOM 237 CB ILE A 18 2.776 6.671 -0.271 1.00 0.00 C ATOM 238 CG1 ILE A 18 2.890 5.413 0.603 1.00 0.00 C ATOM 239 CG2 ILE A 18 3.019 7.918 0.571 1.00 0.00 C ATOM 240 CD1 ILE A 18 1.883 5.358 1.734 1.00 0.00 C ATOM 0 H ILE A 18 1.744 4.724 -1.442 1.00 0.00 H new ATOM 0 HA ILE A 18 0.627 6.936 -0.217 1.00 0.00 H new ATOM 0 HB ILE A 18 3.538 6.623 -1.049 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.763 4.532 -0.027 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.895 5.363 1.022 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.996 7.849 1.050 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.990 8.800 -0.069 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.245 7.998 1.335 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.027 4.441 2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.023 6.219 2.388 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.873 5.375 1.323 1.00 0.00 H new ATOM 252 N VAL A 19 1.512 7.493 -3.257 1.00 0.00 N ATOM 253 CA VAL A 19 1.504 8.444 -4.349 1.00 0.00 C ATOM 254 C VAL A 19 0.078 8.923 -4.642 1.00 0.00 C ATOM 255 O VAL A 19 -0.150 10.097 -4.925 1.00 0.00 O ATOM 256 CB VAL A 19 2.125 7.812 -5.616 1.00 0.00 C ATOM 257 CG1 VAL A 19 3.627 7.673 -5.436 1.00 0.00 C ATOM 258 CG2 VAL A 19 1.524 6.439 -5.904 1.00 0.00 C ATOM 0 H VAL A 19 1.607 6.521 -3.551 1.00 0.00 H new ATOM 0 HA VAL A 19 2.103 9.306 -4.055 1.00 0.00 H new ATOM 0 HB VAL A 19 1.907 8.467 -6.459 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.061 7.227 -6.331 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.066 8.657 -5.271 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.833 7.035 -4.577 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.982 6.022 -6.801 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.711 5.776 -5.059 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.449 6.537 -6.058 1.00 0.00 H new ATOM 268 N ASP A 20 -0.874 8.008 -4.546 1.00 0.00 N ATOM 269 CA ASP A 20 -2.281 8.314 -4.771 1.00 0.00 C ATOM 270 C ASP A 20 -2.964 8.672 -3.445 1.00 0.00 C ATOM 271 O ASP A 20 -3.302 9.831 -3.196 1.00 0.00 O ATOM 272 CB ASP A 20 -2.965 7.116 -5.438 1.00 0.00 C ATOM 273 CG ASP A 20 -4.424 7.369 -5.757 1.00 0.00 C ATOM 274 OD1 ASP A 20 -4.724 8.328 -6.495 1.00 0.00 O ATOM 275 OD2 ASP A 20 -5.278 6.589 -5.302 1.00 0.00 O ATOM 0 H ASP A 20 -0.695 7.032 -4.310 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.365 9.175 -5.434 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.435 6.868 -6.358 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.887 6.249 -4.782 1.00 0.00 H new ATOM 280 N LYS A 21 -3.147 7.665 -2.599 1.00 0.00 N ATOM 281 CA LYS A 21 -3.627 7.851 -1.232 1.00 0.00 C ATOM 282 C LYS A 21 -3.021 6.751 -0.371 1.00 0.00 C ATOM 283 O LYS A 21 -2.680 5.704 -0.901 1.00 0.00 O ATOM 284 CB LYS A 21 -5.165 7.832 -1.149 1.00 0.00 C ATOM 285 CG LYS A 21 -5.811 6.451 -1.171 1.00 0.00 C ATOM 286 CD LYS A 21 -5.639 5.752 -2.506 1.00 0.00 C ATOM 287 CE LYS A 21 -6.640 4.622 -2.677 1.00 0.00 C ATOM 288 NZ LYS A 21 -8.042 5.119 -2.664 1.00 0.00 N ATOM 0 H LYS A 21 -2.966 6.691 -2.842 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.318 8.832 -0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.467 8.340 -0.233 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.563 8.412 -1.982 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.375 5.836 -0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.874 6.547 -0.949 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.762 6.473 -3.314 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.626 5.357 -2.583 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.447 4.104 -3.617 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.505 3.893 -1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.654 4.446 -3.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.368 5.213 -1.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.086 6.046 -3.134 1.00 0.00 H new ATOM 302 N GLN A 22 -2.936 6.972 0.939 1.00 0.00 N ATOM 303 CA GLN A 22 -2.108 6.143 1.832 1.00 0.00 C ATOM 304 C GLN A 22 -2.129 4.642 1.489 1.00 0.00 C ATOM 305 O GLN A 22 -1.072 4.047 1.280 1.00 0.00 O ATOM 306 CB GLN A 22 -2.509 6.382 3.292 1.00 0.00 C ATOM 307 CG GLN A 22 -3.983 6.158 3.586 1.00 0.00 C ATOM 308 CD GLN A 22 -4.382 6.674 4.954 1.00 0.00 C ATOM 309 OE1 GLN A 22 -4.794 7.823 5.099 1.00 0.00 O ATOM 310 NE2 GLN A 22 -4.249 5.837 5.967 1.00 0.00 N ATOM 0 H GLN A 22 -3.433 7.724 1.416 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.076 6.459 1.680 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.920 5.723 3.930 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.249 7.405 3.564 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.583 6.655 2.824 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.206 5.093 3.523 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.903 4.891 5.805 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.492 6.137 6.911 1.00 0.00 H new ATOM 319 N CYS A 23 -3.307 4.036 1.394 1.00 0.00 N ATOM 320 CA CYS A 23 -3.392 2.625 1.033 1.00 0.00 C ATOM 321 C CYS A 23 -4.551 2.378 0.076 1.00 0.00 C ATOM 322 O CYS A 23 -5.582 3.046 0.150 1.00 0.00 O ATOM 323 CB CYS A 23 -3.546 1.766 2.283 1.00 0.00 C ATOM 324 SG CYS A 23 -2.191 1.963 3.484 1.00 0.00 S ATOM 0 H CYS A 23 -4.205 4.491 1.559 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.467 2.347 0.528 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.489 2.015 2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.607 0.719 1.987 1.00 0.00 H new ATOM 329 N ILE A 24 -4.376 1.414 -0.828 1.00 0.00 N ATOM 330 CA ILE A 24 -5.366 1.155 -1.871 1.00 0.00 C ATOM 331 C ILE A 24 -6.502 0.238 -1.423 1.00 0.00 C ATOM 332 O ILE A 24 -7.489 0.077 -2.144 1.00 0.00 O ATOM 333 CB ILE A 24 -4.739 0.579 -3.160 1.00 0.00 C ATOM 334 CG1 ILE A 24 -3.495 -0.287 -2.897 1.00 0.00 C ATOM 335 CG2 ILE A 24 -4.424 1.689 -4.144 1.00 0.00 C ATOM 336 CD1 ILE A 24 -3.811 -1.644 -2.333 1.00 0.00 C ATOM 0 H ILE A 24 -3.561 0.802 -0.859 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.785 2.138 -2.084 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.486 -0.084 -3.596 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.945 -0.410 -3.830 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.836 0.239 -2.206 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.983 1.262 -5.045 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.342 2.216 -4.404 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.720 2.387 -3.691 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.885 -2.197 -2.174 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.333 -1.531 -1.383 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.444 -2.190 -3.032 1.00 0.00 H new ATOM 348 N LYS A 25 -6.353 -0.366 -0.247 1.00 0.00 N ATOM 349 CA LYS A 25 -7.389 -1.221 0.339 1.00 0.00 C ATOM 350 C LYS A 25 -7.712 -2.443 -0.528 1.00 0.00 C ATOM 351 O LYS A 25 -8.770 -3.048 -0.369 1.00 0.00 O ATOM 352 CB LYS A 25 -8.668 -0.425 0.568 1.00 0.00 C ATOM 353 CG LYS A 25 -9.057 -0.253 2.026 1.00 0.00 C ATOM 354 CD LYS A 25 -8.297 0.886 2.684 1.00 0.00 C ATOM 355 CE LYS A 25 -8.797 1.132 4.098 1.00 0.00 C ATOM 356 NZ LYS A 25 -8.256 2.393 4.667 1.00 0.00 N ATOM 0 H LYS A 25 -5.515 -0.279 0.327 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.990 -1.580 1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.551 0.561 0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.486 -0.919 0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.128 -0.063 2.096 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.862 -1.180 2.566 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.233 0.652 2.707 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.411 1.794 2.091 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.886 1.173 4.096 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.511 0.295 4.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.621 2.523 5.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.217 2.344 4.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.550 3.195 4.074 1.00 0.00 H new ATOM 370 N LYS A 26 -6.811 -2.829 -1.426 1.00 0.00 N ATOM 371 CA LYS A 26 -7.095 -3.951 -2.316 1.00 0.00 C ATOM 372 C LYS A 26 -6.459 -5.229 -1.792 1.00 0.00 C ATOM 373 O LYS A 26 -5.374 -5.620 -2.227 1.00 0.00 O ATOM 374 CB LYS A 26 -6.608 -3.673 -3.743 1.00 0.00 C ATOM 375 CG LYS A 26 -7.223 -2.435 -4.386 1.00 0.00 C ATOM 376 CD LYS A 26 -8.747 -2.497 -4.414 1.00 0.00 C ATOM 377 CE LYS A 26 -9.264 -3.698 -5.194 1.00 0.00 C ATOM 378 NZ LYS A 26 -8.801 -3.696 -6.607 1.00 0.00 N ATOM 0 H LYS A 26 -5.898 -2.394 -1.556 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.177 -4.078 -2.343 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.524 -3.560 -3.729 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.830 -4.540 -4.366 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.907 -1.548 -3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.847 -2.331 -5.404 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.125 -2.540 -3.393 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.137 -1.582 -4.860 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.932 -4.615 -4.707 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.354 -3.701 -5.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.284 -4.453 -7.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.021 -2.778 -7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.774 -3.856 -6.636 1.00 0.00 H new ATOM 392 N GLU A 27 -7.131 -5.865 -0.846 1.00 0.00 N ATOM 393 CA GLU A 27 -6.649 -7.109 -0.273 1.00 0.00 C ATOM 394 C GLU A 27 -7.603 -8.254 -0.607 1.00 0.00 C ATOM 395 O GLU A 27 -8.699 -8.326 -0.010 1.00 0.00 O ATOM 396 CB GLU A 27 -6.443 -6.966 1.244 1.00 0.00 C ATOM 397 CG GLU A 27 -7.639 -6.414 1.997 1.00 0.00 C ATOM 398 CD GLU A 27 -7.348 -6.184 3.466 1.00 0.00 C ATOM 399 OE1 GLU A 27 -7.024 -7.161 4.179 1.00 0.00 O ATOM 400 OE2 GLU A 27 -7.438 -5.023 3.918 1.00 0.00 O ATOM 401 OXT GLU A 27 -7.253 -9.077 -1.476 1.00 0.00 O ATOM 0 H GLU A 27 -8.016 -5.538 -0.458 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.680 -7.345 -0.713 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.191 -7.943 1.656 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -5.587 -6.315 1.421 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.949 -5.474 1.540 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -8.475 -7.106 1.900 1.00 0.00 H new TER 408 GLU A 27