USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 hydrogens (22 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 8 MK8 HNA : A 8 MK8 N : A 7 GLU C :(H bumps) USER MOD NoAdj-H: A 8 MK8 HN : A 8 MK8 N : A 7 GLU C :(H bumps) USER MOD NoAdj-H: A 12 MK8 HNA : A 12 MK8 N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 MK8 HN : A 12 MK8 N : A 11 ARG C :(H bumps) USER MOD Single : A 1 ASN : amide:sc= -0.515 X(o=-0.52,f=-0.52) USER MOD Single : A 1 ASN N :NH3+ -92:sc= 0.0596 (180deg=0) USER MOD Single : A 2 SER OG : rot 178:sc= -1.66! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 85:sc= 1.11 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -116:sc= -0.4 (180deg=-0.517) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 1.698 -0.813 0.602 1.00 33.34 N ATOM 2 CA ASN A 1 2.861 -0.420 -0.186 1.00 44.54 C ATOM 3 C ASN A 1 2.764 1.044 -0.605 1.00 1.15 C ATOM 4 O ASN A 1 1.678 1.624 -0.624 1.00 22.41 O ATOM 5 CB ASN A 1 2.988 -1.309 -1.425 1.00 22.43 C ATOM 6 CG ASN A 1 4.263 -1.041 -2.201 1.00 61.13 C ATOM 7 OD1 ASN A 1 5.367 -1.205 -1.680 1.00 52.01 O ATOM 8 ND2 ASN A 1 4.117 -0.624 -3.453 1.00 32.34 N ATOM 0 H1 ASN A 1 1.900 -0.673 1.613 1.00 33.34 H new ATOM 0 H2 ASN A 1 0.880 -0.231 0.328 1.00 33.34 H new ATOM 0 H3 ASN A 1 1.483 -1.816 0.428 1.00 33.34 H new ATOM 0 HA ASN A 1 3.748 -0.544 0.435 1.00 44.54 H new ATOM 0 HB2 ASN A 1 2.964 -2.356 -1.122 1.00 22.43 H new ATOM 0 HB3 ASN A 1 2.129 -1.146 -2.076 1.00 22.43 H new ATOM 0 HD21 ASN A 1 4.939 -0.426 -4.024 1.00 32.34 H new ATOM 0 HD22 ASN A 1 3.183 -0.502 -3.844 1.00 32.34 H new ATOM 15 N SER A 2 3.906 1.635 -0.941 1.00 23.20 N ATOM 16 CA SER A 2 3.951 3.032 -1.357 1.00 22.22 C ATOM 17 C SER A 2 4.112 3.143 -2.870 1.00 14.23 C ATOM 18 O SER A 2 3.289 3.755 -3.550 1.00 21.12 O ATOM 19 CB SER A 2 5.100 3.758 -0.655 1.00 22.14 C ATOM 20 OG SER A 2 4.791 5.127 -0.455 1.00 62.13 O ATOM 0 H SER A 2 4.813 1.168 -0.933 1.00 23.20 H new ATOM 0 HA SER A 2 3.008 3.501 -1.074 1.00 22.22 H new ATOM 0 HB2 SER A 2 5.302 3.283 0.305 1.00 22.14 H new ATOM 0 HB3 SER A 2 6.008 3.670 -1.251 1.00 22.14 H new ATOM 0 HG SER A 2 5.527 5.562 0.025 1.00 62.13 H new ATOM 26 N GLY A 3 5.180 2.546 -3.391 1.00 42.12 N ATOM 27 CA GLY A 3 5.431 2.590 -4.819 1.00 33.22 C ATOM 28 C GLY A 3 6.517 3.582 -5.187 1.00 65.24 C ATOM 29 O GLY A 3 6.649 3.966 -6.350 1.00 10.54 O ATOM 0 H GLY A 3 5.875 2.033 -2.849 1.00 42.12 H new ATOM 0 HA2 GLY A 3 5.718 1.597 -5.165 1.00 33.22 H new ATOM 0 HA3 GLY A 3 4.510 2.855 -5.339 1.00 33.22 H new ATOM 33 N LEU A 4 7.296 3.999 -4.195 1.00 32.45 N ATOM 34 CA LEU A 4 8.375 4.954 -4.420 1.00 32.11 C ATOM 35 C LEU A 4 9.662 4.238 -4.819 1.00 74.23 C ATOM 36 O LEU A 4 10.678 4.875 -5.096 1.00 0.14 O ATOM 37 CB LEU A 4 8.613 5.790 -3.161 1.00 43.21 C ATOM 38 CG LEU A 4 7.661 6.968 -2.948 1.00 63.14 C ATOM 39 CD1 LEU A 4 7.746 7.940 -4.114 1.00 73.11 C ATOM 40 CD2 LEU A 4 6.233 6.473 -2.766 1.00 62.31 C ATOM 0 H LEU A 4 7.201 3.691 -3.227 1.00 32.45 H new ATOM 0 HA LEU A 4 8.079 5.613 -5.236 1.00 32.11 H new ATOM 0 HB2 LEU A 4 8.545 5.133 -2.294 1.00 43.21 H new ATOM 0 HB3 LEU A 4 9.633 6.174 -3.191 1.00 43.21 H new ATOM 0 HG LEU A 4 7.960 7.494 -2.041 1.00 63.14 H new ATOM 0 HD11 LEU A 4 7.062 8.772 -3.945 1.00 73.11 H new ATOM 0 HD12 LEU A 4 8.764 8.319 -4.198 1.00 73.11 H new ATOM 0 HD13 LEU A 4 7.473 7.427 -5.036 1.00 73.11 H new ATOM 0 HD21 LEU A 4 5.569 7.324 -2.616 1.00 62.31 H new ATOM 0 HD22 LEU A 4 5.922 5.923 -3.654 1.00 62.31 H new ATOM 0 HD23 LEU A 4 6.183 5.816 -1.897 1.00 62.31 H new ATOM 52 N SER A 5 9.609 2.910 -4.848 1.00 50.53 N ATOM 53 CA SER A 5 10.771 2.107 -5.212 1.00 51.42 C ATOM 54 C SER A 5 10.628 1.556 -6.627 1.00 11.04 C ATOM 55 O SER A 5 11.587 1.541 -7.399 1.00 35.33 O ATOM 56 CB SER A 5 10.953 0.957 -4.220 1.00 4.40 C ATOM 57 OG SER A 5 12.148 0.241 -4.483 1.00 13.14 O ATOM 0 H SER A 5 8.775 2.368 -4.624 1.00 50.53 H new ATOM 0 HA SER A 5 11.651 2.749 -5.178 1.00 51.42 H new ATOM 0 HB2 SER A 5 10.977 1.350 -3.203 1.00 4.40 H new ATOM 0 HB3 SER A 5 10.100 0.282 -4.281 1.00 4.40 H new ATOM 0 HG SER A 5 12.242 -0.488 -3.835 1.00 13.14 H new ATOM 63 N PHE A 6 9.424 1.104 -6.961 1.00 64.01 N ATOM 64 CA PHE A 6 9.155 0.550 -8.283 1.00 61.33 C ATOM 65 C PHE A 6 8.935 1.663 -9.304 1.00 3.20 C ATOM 66 O PHE A 6 9.005 1.434 -10.511 1.00 41.31 O ATOM 67 CB PHE A 6 7.928 -0.363 -8.236 1.00 12.41 C ATOM 68 CG PHE A 6 6.634 0.357 -8.485 1.00 10.04 C ATOM 69 CD1 PHE A 6 6.263 1.434 -7.696 1.00 13.04 C ATOM 70 CD2 PHE A 6 5.789 -0.042 -9.508 1.00 50.42 C ATOM 71 CE1 PHE A 6 5.072 2.098 -7.922 1.00 33.34 C ATOM 72 CE2 PHE A 6 4.597 0.619 -9.739 1.00 0.33 C ATOM 73 CZ PHE A 6 4.239 1.691 -8.946 1.00 74.13 C ATOM 0 H PHE A 6 8.619 1.110 -6.335 1.00 64.01 H new ATOM 0 HA PHE A 6 10.023 -0.034 -8.589 1.00 61.33 H new ATOM 0 HB2 PHE A 6 8.044 -1.152 -8.979 1.00 12.41 H new ATOM 0 HB3 PHE A 6 7.883 -0.847 -7.261 1.00 12.41 H new ATOM 0 HD1 PHE A 6 6.912 1.758 -6.896 1.00 13.04 H new ATOM 0 HD2 PHE A 6 6.065 -0.879 -10.132 1.00 50.42 H new ATOM 0 HE1 PHE A 6 4.793 2.934 -7.298 1.00 33.34 H new ATOM 0 HE2 PHE A 6 3.947 0.297 -10.539 1.00 0.33 H new ATOM 0 HZ PHE A 6 3.309 2.210 -9.126 1.00 74.13 H new ATOM 83 N GLU A 7 8.670 2.868 -8.809 1.00 45.15 N ATOM 84 CA GLU A 7 8.439 4.016 -9.679 1.00 5.35 C ATOM 85 C GLU A 7 9.753 4.710 -10.024 1.00 32.24 C ATOM 86 O GLU A 7 9.851 5.320 -11.087 1.00 42.33 O ATOM 87 CB GLU A 7 7.486 5.008 -9.008 1.00 32.53 C ATOM 88 CG GLU A 7 6.931 6.056 -9.958 1.00 61.23 C ATOM 89 CD GLU A 7 5.431 5.935 -10.148 1.00 32.34 C ATOM 90 OE1 GLU A 7 4.922 4.795 -10.141 1.00 61.44 O1- ATOM 91 OE2 GLU A 7 4.767 6.981 -10.304 1.00 45.43 O ATOM 0 H GLU A 7 8.610 3.075 -7.812 1.00 45.15 H new ATOM 0 HA GLU A 7 7.986 3.655 -10.602 1.00 5.35 H new ATOM 0 HB2 GLU A 7 6.657 4.458 -8.563 1.00 32.53 H new ATOM 0 HB3 GLU A 7 8.010 5.509 -8.194 1.00 32.53 H new ATOM 0 HG2 GLU A 7 7.166 7.049 -9.575 1.00 61.23 H new ATOM 0 HG3 GLU A 7 7.425 5.962 -10.925 1.00 61.23 H new HETATM 98 C MK8 A 8 12.887 4.233 -10.178 1.00 11.44 C HETATM 99 N MK8 A 8 10.723 4.603 -9.127 1.00 62.22 N HETATM 100 O MK8 A 8 13.948 4.418 -10.775 1.00 24.53 O HETATM 101 CA MK8 A 8 12.102 5.279 -9.390 1.00 30.32 C HETATM 102 CB MK8 A 8 12.829 5.670 -8.074 1.00 20.34 C HETATM 103 CD MK8 A 8 13.797 7.959 -7.322 1.00 10.42 C HETATM 104 CE MK8 A 8 14.511 8.296 -8.636 1.00 24.32 C HETATM 105 CG MK8 A 8 12.548 7.126 -7.625 1.00 30.31 C HETATM 106 CB1 MK8 A 8 11.942 6.526 -10.279 1.00 43.03 C HETATM 0 HB1B MK8 A 8 12.926 6.914 -10.542 1.00 43.03 H new HETATM 0 HB1A MK8 A 8 11.403 6.258 -11.188 1.00 43.03 H new HETATM 0 HGA MK8 A 8 11.975 7.627 -8.405 1.00 30.31 H new HETATM 0 HG MK8 A 8 11.920 7.102 -6.734 1.00 30.31 H new HETATM 0 HEB MK8 A 8 14.801 7.374 -9.140 1.00 24.32 H new HETATM 0 HEA MK8 A 8 13.840 8.865 -9.279 1.00 24.32 H new HETATM 0 HE MK8 A 8 15.401 8.889 -8.425 1.00 24.32 H new HETATM 0 HDA MK8 A 8 14.466 7.406 -6.662 1.00 10.42 H new HETATM 0 HD MK8 A 8 13.520 8.875 -6.800 1.00 10.42 H new HETATM 0 HBA MK8 A 8 12.522 4.988 -7.281 1.00 20.34 H new HETATM 0 HB1 MK8 A 8 11.383 7.290 -9.738 1.00 43.03 H new HETATM 0 HB MK8 A 8 13.903 5.540 -8.208 1.00 20.34 H new ATOM 118 N LEU A 9 12.272 3.056 -10.146 1.00 41.22 N ATOM 119 CA LEU A 9 12.820 1.887 -10.825 1.00 33.02 C ATOM 120 C LEU A 9 12.368 1.841 -12.281 1.00 64.03 C ATOM 121 O LEU A 9 12.799 0.980 -13.048 1.00 4.54 O ATOM 122 CB LEU A 9 12.392 0.607 -10.105 1.00 73.34 C ATOM 123 CG LEU A 9 12.871 -0.705 -10.728 1.00 72.30 C ATOM 124 CD1 LEU A 9 13.526 -1.587 -9.676 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.712 -1.435 -11.391 1.00 22.44 C ATOM 0 H LEU A 9 11.393 2.886 -9.657 1.00 41.22 H new ATOM 0 HA LEU A 9 13.907 1.962 -10.804 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.755 0.653 -9.078 1.00 73.34 H new ATOM 0 HB3 LEU A 9 11.303 0.587 -10.057 1.00 73.34 H new ATOM 0 HG LEU A 9 13.613 -0.473 -11.492 1.00 72.30 H new ATOM 0 HD11 LEU A 9 13.861 -2.516 -10.137 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.382 -1.066 -9.246 1.00 3.40 H new ATOM 0 HD13 LEU A 9 12.806 -1.811 -8.889 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.071 -2.366 -11.829 1.00 22.44 H new ATOM 0 HD22 LEU A 9 10.947 -1.656 -10.646 1.00 22.44 H new ATOM 0 HD23 LEU A 9 11.286 -0.807 -12.173 1.00 22.44 H new ATOM 137 N TYR A 10 11.499 2.774 -12.654 1.00 22.31 N ATOM 138 CA TYR A 10 10.988 2.840 -14.018 1.00 55.32 C ATOM 139 C TYR A 10 11.203 4.228 -14.614 1.00 11.10 C ATOM 140 O TYR A 10 11.130 4.412 -15.829 1.00 52.53 O ATOM 141 CB TYR A 10 9.500 2.486 -14.046 1.00 43.31 C ATOM 142 CG TYR A 10 9.098 1.654 -15.243 1.00 12.41 C ATOM 143 CD1 TYR A 10 9.695 0.426 -15.493 1.00 30.34 C ATOM 144 CD2 TYR A 10 8.118 2.098 -16.123 1.00 64.43 C ATOM 145 CE1 TYR A 10 9.331 -0.337 -16.586 1.00 2.40 C ATOM 146 CE2 TYR A 10 7.747 1.342 -17.218 1.00 12.11 C ATOM 147 CZ TYR A 10 8.356 0.126 -17.445 1.00 55.12 C ATOM 148 OH TYR A 10 7.989 -0.631 -18.534 1.00 62.03 O ATOM 0 H TYR A 10 11.134 3.495 -12.031 1.00 22.31 H new ATOM 0 HA TYR A 10 11.538 2.117 -14.620 1.00 55.32 H new ATOM 0 HB2 TYR A 10 9.247 1.943 -13.135 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.916 3.406 -14.041 1.00 43.31 H new ATOM 0 HD1 TYR A 10 10.458 0.060 -14.821 1.00 30.34 H new ATOM 0 HD2 TYR A 10 7.639 3.050 -15.948 1.00 64.43 H new ATOM 0 HE1 TYR A 10 9.807 -1.290 -16.767 1.00 2.40 H new ATOM 0 HE2 TYR A 10 6.984 1.701 -17.893 1.00 12.11 H new ATOM 0 HH TYR A 10 7.290 -0.163 -19.037 1.00 62.03 H new ATOM 158 N ARG A 11 11.470 5.201 -13.749 1.00 51.14 N ATOM 159 CA ARG A 11 11.696 6.572 -14.188 1.00 2.03 C ATOM 160 C ARG A 11 13.175 6.936 -14.097 1.00 11.24 C ATOM 161 O ARG A 11 13.669 7.666 -14.955 1.00 52.32 O ATOM 162 CB ARG A 11 10.868 7.543 -13.344 1.00 12.05 C ATOM 163 CG ARG A 11 10.241 8.669 -14.150 1.00 70.22 C ATOM 164 CD ARG A 11 11.107 9.919 -14.129 1.00 35.12 C ATOM 165 NE ARG A 11 11.030 10.617 -12.848 1.00 62.10 N ATOM 166 CZ ARG A 11 9.993 11.359 -12.477 1.00 1.24 C ATOM 167 NH1 ARG A 11 8.951 11.498 -13.284 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 9.997 11.963 -11.295 1.00 52.13 N ATOM 0 H ARG A 11 11.535 5.065 -12.740 1.00 51.14 H new ATOM 0 HA ARG A 11 11.384 6.649 -15.230 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.079 6.988 -12.836 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.504 7.972 -12.570 1.00 12.05 H new ATOM 0 HG2 ARG A 11 10.095 8.343 -15.180 1.00 70.22 H new ATOM 0 HG3 ARG A 11 9.255 8.901 -13.747 1.00 70.22 H new ATOM 0 HD2 ARG A 11 12.143 9.646 -14.331 1.00 35.12 H new ATOM 0 HD3 ARG A 11 10.793 10.591 -14.928 1.00 35.12 H new ATOM 0 HE ARG A 11 11.816 10.530 -12.203 1.00 62.10 H new ATOM 0 HH11 ARG A 11 8.944 11.034 -14.193 1.00 31.00 H new ATOM 0 HH12 ARG A 11 8.156 12.068 -12.997 1.00 31.00 H new ATOM 0 HH21 ARG A 11 10.797 11.857 -10.671 1.00 52.13 H new ATOM 0 HH22 ARG A 11 9.200 12.533 -11.011 1.00 52.13 H new HETATM 182 C MK8 A 12 16.028 6.011 -14.055 1.00 43.31 C HETATM 183 N MK8 A 12 13.841 6.426 -13.072 1.00 23.11 N HETATM 184 O MK8 A 12 17.065 6.352 -14.622 1.00 1.10 O HETATM 185 CA MK8 A 12 15.356 6.741 -12.894 1.00 23.24 C HETATM 186 CB MK8 A 12 15.903 6.261 -11.522 1.00 15.20 C HETATM 187 CD MK8 A 12 17.011 7.659 -9.635 1.00 65.22 C HETATM 188 CE MK8 A 12 16.042 8.847 -9.679 1.00 62.22 C HETATM 189 CG MK8 A 12 17.140 7.060 -11.038 1.00 43.43 C HETATM 190 CB1 MK8 A 12 15.626 8.248 -13.056 1.00 24.01 C HETATM 0 HB1B MK8 A 12 16.701 8.429 -13.041 1.00 24.01 H new HETATM 0 HB1A MK8 A 12 15.213 8.592 -14.005 1.00 24.01 H new HETATM 0 HGA MK8 A 12 18.010 6.403 -11.058 1.00 43.43 H new HETATM 0 HG MK8 A 12 17.333 7.866 -11.745 1.00 43.43 H new HETATM 0 HEB MK8 A 12 16.424 9.603 -10.365 1.00 62.22 H new HETATM 0 HEA MK8 A 12 15.065 8.507 -10.022 1.00 62.22 H new HETATM 0 HE MK8 A 12 15.947 9.276 -8.682 1.00 62.22 H new HETATM 0 HDA MK8 A 12 17.987 7.984 -9.275 1.00 65.22 H new HETATM 0 HD MK8 A 12 16.648 6.905 -8.937 1.00 65.22 H new HETATM 0 HBA MK8 A 12 15.113 6.342 -10.776 1.00 15.20 H new HETATM 0 HB1 MK8 A 12 15.155 8.792 -12.237 1.00 24.01 H new HETATM 0 HB MK8 A 12 16.167 5.206 -11.594 1.00 15.20 H new ATOM 202 N ALA A 13 15.340 4.927 -14.395 1.00 63.10 N ATOM 203 CA ALA A 13 15.773 4.056 -15.481 1.00 71.44 C ATOM 204 C ALA A 13 15.549 4.717 -16.837 1.00 45.52 C ATOM 205 O ALA A 13 16.499 4.972 -17.578 1.00 13.03 O ATOM 206 CB ALA A 13 15.042 2.724 -15.413 1.00 52.42 C ATOM 0 H ALA A 13 14.480 4.630 -13.934 1.00 63.10 H new ATOM 0 HA ALA A 13 16.842 3.877 -15.366 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.375 2.084 -16.230 1.00 52.42 H new ATOM 0 HB2 ALA A 13 15.257 2.239 -14.461 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.969 2.893 -15.499 1.00 52.42 H new ATOM 212 N TYR A 14 14.289 4.990 -17.155 1.00 40.12 N ATOM 213 CA TYR A 14 13.941 5.618 -18.424 1.00 1.43 C ATOM 214 C TYR A 14 14.760 6.885 -18.648 1.00 5.12 C ATOM 215 O TYR A 14 15.007 7.287 -19.785 1.00 14.41 O ATOM 216 CB TYR A 14 12.448 5.950 -18.460 1.00 3.20 C ATOM 217 CG TYR A 14 11.692 5.222 -19.549 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.880 5.545 -20.887 1.00 14.44 C ATOM 219 CD2 TYR A 14 10.789 4.213 -19.239 1.00 62.14 C ATOM 220 CE1 TYR A 14 11.191 4.884 -21.885 1.00 1.53 C ATOM 221 CE2 TYR A 14 10.097 3.545 -20.231 1.00 61.00 C ATOM 222 CZ TYR A 14 10.301 3.884 -21.552 1.00 12.13 C ATOM 223 OH TYR A 14 9.613 3.223 -22.543 1.00 1.44 O ATOM 0 H TYR A 14 13.492 4.787 -16.552 1.00 40.12 H new ATOM 0 HA TYR A 14 14.170 4.913 -19.223 1.00 1.43 H new ATOM 0 HB2 TYR A 14 12.006 5.703 -17.495 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.326 7.024 -18.601 1.00 3.20 H new ATOM 0 HD1 TYR A 14 12.577 6.326 -21.151 1.00 14.44 H new ATOM 0 HD2 TYR A 14 10.625 3.946 -18.205 1.00 62.14 H new ATOM 0 HE1 TYR A 14 11.348 5.149 -22.920 1.00 1.53 H new ATOM 0 HE2 TYR A 14 9.400 2.761 -19.973 1.00 61.00 H new ATOM 0 HH TYR A 14 9.028 2.548 -22.140 1.00 1.44 H new ATOM 233 N THR A 15 15.180 7.512 -17.553 1.00 35.31 N ATOM 234 CA THR A 15 15.971 8.734 -17.628 1.00 30.31 C ATOM 235 C THR A 15 17.433 8.425 -17.928 1.00 44.44 C ATOM 236 O THR A 15 18.117 9.201 -18.595 1.00 61.02 O ATOM 237 CB THR A 15 15.887 9.538 -16.317 1.00 14.15 C ATOM 238 OG1 THR A 15 14.548 10.000 -16.110 1.00 25.30 O ATOM 239 CG2 THR A 15 16.839 10.724 -16.348 1.00 35.54 C ATOM 0 H THR A 15 14.985 7.193 -16.604 1.00 35.31 H new ATOM 0 HA THR A 15 15.555 9.331 -18.440 1.00 30.31 H new ATOM 0 HB THR A 15 16.175 8.882 -15.495 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.024 9.298 -15.672 1.00 25.30 H new ATOM 0 HG21 THR A 15 16.762 11.277 -15.412 1.00 35.54 H new ATOM 0 HG22 THR A 15 17.861 10.367 -16.476 1.00 35.54 H new ATOM 0 HG23 THR A 15 16.577 11.379 -17.179 1.00 35.54 H new ATOM 247 N MET A 16 17.906 7.286 -17.432 1.00 43.32 N ATOM 248 CA MET A 16 19.288 6.874 -17.650 1.00 2.21 C ATOM 249 C MET A 16 19.463 6.270 -19.040 1.00 60.51 C ATOM 250 O MET A 16 20.584 6.117 -19.525 1.00 22.22 O ATOM 251 CB MET A 16 19.715 5.862 -16.585 1.00 42.52 C ATOM 252 CG MET A 16 21.223 5.726 -16.446 1.00 40.33 C ATOM 253 SD MET A 16 21.724 5.209 -14.793 1.00 55.53 S ATOM 254 CE MET A 16 22.981 6.431 -14.424 1.00 52.21 C ATOM 0 H MET A 16 17.353 6.633 -16.877 1.00 43.32 H new ATOM 0 HA MET A 16 19.920 7.759 -17.575 1.00 2.21 H new ATOM 0 HB2 MET A 16 19.295 6.159 -15.624 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.292 4.888 -16.830 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.587 5.002 -17.175 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.693 6.681 -16.682 1.00 40.33 H new ATOM 0 HE1 MET A 16 23.389 6.245 -13.430 1.00 52.21 H new ATOM 0 HE2 MET A 16 23.780 6.365 -15.162 1.00 52.21 H new ATOM 0 HE3 MET A 16 22.540 7.427 -14.454 1.00 52.21 H new ATOM 264 N VAL A 17 18.347 5.929 -19.677 1.00 42.42 N ATOM 265 CA VAL A 17 18.377 5.343 -21.011 1.00 40.45 C ATOM 266 C VAL A 17 18.521 6.419 -22.081 1.00 3.13 C ATOM 267 O VAL A 17 19.262 6.251 -23.051 1.00 4.12 O ATOM 268 CB VAL A 17 17.104 4.522 -21.293 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.282 3.671 -22.541 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.752 3.657 -20.093 1.00 51.33 C ATOM 0 H VAL A 17 17.411 6.049 -19.290 1.00 42.42 H new ATOM 0 HA VAL A 17 19.242 4.681 -21.046 1.00 40.45 H new ATOM 0 HB VAL A 17 16.279 5.212 -21.469 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.373 3.099 -22.724 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.482 4.317 -23.396 1.00 2.35 H new ATOM 0 HG13 VAL A 17 18.119 2.987 -22.399 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.850 3.084 -20.309 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.575 2.974 -19.883 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.578 4.293 -19.225 1.00 51.33 H new ATOM 280 N LEU A 18 17.810 7.526 -21.899 1.00 71.13 N ATOM 281 CA LEU A 18 17.859 8.632 -22.849 1.00 34.34 C ATOM 282 C LEU A 18 19.249 9.259 -22.884 1.00 3.44 C ATOM 283 O LEU A 18 19.722 9.688 -23.936 1.00 21.13 O ATOM 284 CB LEU A 18 16.818 9.692 -22.482 1.00 53.32 C ATOM 285 CG LEU A 18 15.433 9.168 -22.101 1.00 33.21 C ATOM 286 CD1 LEU A 18 14.880 9.938 -20.911 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.483 9.261 -23.286 1.00 22.12 C ATOM 0 H LEU A 18 17.193 7.682 -21.102 1.00 71.13 H new ATOM 0 HA LEU A 18 17.634 8.238 -23.840 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.204 10.279 -21.649 1.00 53.32 H new ATOM 0 HB3 LEU A 18 16.708 10.372 -23.327 1.00 53.32 H new ATOM 0 HG LEU A 18 15.527 8.120 -21.818 1.00 33.21 H new ATOM 0 HD11 LEU A 18 13.894 9.551 -20.654 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.549 9.820 -20.059 1.00 43.10 H new ATOM 0 HD13 LEU A 18 14.800 10.995 -21.167 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.502 8.884 -22.997 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.394 10.301 -23.600 1.00 22.12 H new ATOM 0 HD23 LEU A 18 14.872 8.665 -24.112 1.00 22.12 H new ATOM 299 N HIS A 19 19.900 9.306 -21.726 1.00 65.10 N ATOM 300 CA HIS A 19 21.238 9.877 -21.624 1.00 14.04 C ATOM 301 C HIS A 19 22.300 8.839 -21.973 1.00 42.11 C ATOM 302 O HIS A 19 23.260 9.133 -22.686 1.00 73.04 O ATOM 303 CB HIS A 19 21.480 10.417 -20.214 1.00 72.13 C ATOM 304 CG HIS A 19 22.877 10.906 -19.991 1.00 73.04 C ATOM 305 ND1 HIS A 19 23.478 11.858 -20.788 1.00 61.42 N ATOM 306 CD2 HIS A 19 23.793 10.572 -19.052 1.00 34.51 C ATOM 307 CE1 HIS A 19 24.703 12.086 -20.350 1.00 73.05 C ATOM 308 NE2 HIS A 19 24.919 11.318 -19.298 1.00 43.34 N ATOM 0 H HIS A 19 19.523 8.956 -20.846 1.00 65.10 H new ATOM 0 HA HIS A 19 21.310 10.699 -22.337 1.00 14.04 H new ATOM 0 HB2 HIS A 19 20.783 11.233 -20.022 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.259 9.632 -19.491 1.00 72.13 H new ATOM 0 HD2 HIS A 19 23.662 9.853 -18.257 1.00 34.51 H new ATOM 0 HE1 HIS A 19 25.408 12.782 -20.779 1.00 73.05 H new ATOM 0 HE2 HIS A 19 25.782 11.284 -18.756 1.00 43.34 H new ATOM 316 N LYS A 20 22.123 7.624 -21.465 1.00 41.52 N ATOM 317 CA LYS A 20 23.065 6.541 -21.722 1.00 33.23 C ATOM 318 C LYS A 20 24.499 7.000 -21.482 1.00 32.52 C ATOM 319 O LYS A 20 24.770 7.768 -20.559 1.00 22.35 O ATOM 320 CB LYS A 20 22.913 6.037 -23.159 1.00 45.13 C ATOM 321 CG LYS A 20 23.328 4.587 -23.342 1.00 11.12 C ATOM 322 CD LYS A 20 22.136 3.650 -23.253 1.00 31.21 C ATOM 323 CE LYS A 20 21.468 3.725 -21.888 1.00 51.30 C ATOM 324 NZ LYS A 20 22.363 3.229 -20.805 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.335 7.364 -20.872 1.00 41.52 H new ATOM 0 HA LYS A 20 22.843 5.727 -21.032 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.874 6.150 -23.467 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.511 6.664 -23.820 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.815 4.466 -24.310 1.00 11.12 H new ATOM 0 HG3 LYS A 20 24.061 4.319 -22.581 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.413 3.905 -24.028 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.461 2.627 -23.445 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.182 4.756 -21.680 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.551 3.136 -21.900 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 21.947 2.379 -20.373 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 23.294 2.994 -21.204 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 22.473 3.967 -20.080 1.00 52.12 H new TER 338 LYS A 20