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 X(o=0,f=0) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0259 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 77:sc= 0.875 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS :FLIP no HE2:sc= -0.212 F(o=-1.1,f=-0.21) USER MOD Single : A 20 LYS NZ :NH3+ -116:sc= -0.357 (180deg=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 4.086 -0.057 0.496 1.00 33.34 N ATOM 2 CA ASN A 1 4.637 -0.221 -0.844 1.00 44.54 C ATOM 3 C ASN A 1 3.590 0.101 -1.906 1.00 1.15 C ATOM 4 O ASN A 1 3.073 -0.794 -2.575 1.00 22.41 O ATOM 5 CB ASN A 1 5.151 -1.650 -1.036 1.00 22.43 C ATOM 6 CG ASN A 1 6.539 -1.847 -0.457 1.00 61.13 C ATOM 7 OD1 ASN A 1 6.695 -2.366 0.648 1.00 52.01 O ATOM 8 ND2 ASN A 1 7.556 -1.432 -1.204 1.00 32.34 N ATOM 0 H1 ASN A 1 4.816 -0.282 1.202 1.00 33.34 H new ATOM 0 H2 ASN A 1 3.771 0.926 0.624 1.00 33.34 H new ATOM 0 H3 ASN A 1 3.277 -0.698 0.619 1.00 33.34 H new ATOM 0 HA ASN A 1 5.468 0.475 -0.955 1.00 44.54 H new ATOM 0 HB2 ASN A 1 4.460 -2.348 -0.563 1.00 22.43 H new ATOM 0 HB3 ASN A 1 5.167 -1.888 -2.100 1.00 22.43 H new ATOM 0 HD21 ASN A 1 8.513 -1.538 -0.867 1.00 32.34 H new ATOM 0 HD22 ASN A 1 7.380 -1.007 -2.114 1.00 32.34 H new ATOM 15 N SER A 2 3.281 1.385 -2.055 1.00 23.20 N ATOM 16 CA SER A 2 2.293 1.826 -3.032 1.00 22.22 C ATOM 17 C SER A 2 2.914 1.931 -4.422 1.00 14.23 C ATOM 18 O SER A 2 2.373 1.411 -5.397 1.00 21.12 O ATOM 19 CB SER A 2 1.705 3.177 -2.621 1.00 22.14 C ATOM 20 OG SER A 2 0.385 3.028 -2.126 1.00 62.13 O ATOM 0 H SER A 2 3.701 2.139 -1.511 1.00 23.20 H new ATOM 0 HA SER A 2 1.494 1.085 -3.064 1.00 22.22 H new ATOM 0 HB2 SER A 2 2.334 3.634 -1.857 1.00 22.14 H new ATOM 0 HB3 SER A 2 1.702 3.852 -3.477 1.00 22.14 H new ATOM 0 HG SER A 2 0.031 3.905 -1.868 1.00 62.13 H new ATOM 26 N GLY A 3 4.055 2.610 -4.504 1.00 42.12 N ATOM 27 CA GLY A 3 4.732 2.772 -5.778 1.00 33.22 C ATOM 28 C GLY A 3 5.811 3.835 -5.729 1.00 65.24 C ATOM 29 O GLY A 3 5.845 4.735 -6.570 1.00 10.54 O ATOM 0 H GLY A 3 4.522 3.050 -3.711 1.00 42.12 H new ATOM 0 HA2 GLY A 3 5.176 1.821 -6.074 1.00 33.22 H new ATOM 0 HA3 GLY A 3 4.002 3.035 -6.543 1.00 33.22 H new ATOM 33 N LEU A 4 6.694 3.735 -4.742 1.00 32.45 N ATOM 34 CA LEU A 4 7.780 4.697 -4.586 1.00 32.11 C ATOM 35 C LEU A 4 9.093 4.126 -5.111 1.00 74.23 C ATOM 36 O LEU A 4 9.912 4.848 -5.680 1.00 0.14 O ATOM 37 CB LEU A 4 7.932 5.089 -3.115 1.00 43.21 C ATOM 38 CG LEU A 4 7.590 6.538 -2.768 1.00 63.14 C ATOM 39 CD1 LEU A 4 7.576 6.736 -1.260 1.00 73.11 C ATOM 40 CD2 LEU A 4 8.577 7.492 -3.424 1.00 62.31 C ATOM 0 H LEU A 4 6.680 2.998 -4.037 1.00 32.45 H new ATOM 0 HA LEU A 4 7.533 5.585 -5.169 1.00 32.11 H new ATOM 0 HB2 LEU A 4 7.298 4.434 -2.518 1.00 43.21 H new ATOM 0 HB3 LEU A 4 8.962 4.897 -2.813 1.00 43.21 H new ATOM 0 HG LEU A 4 6.594 6.758 -3.152 1.00 63.14 H new ATOM 0 HD11 LEU A 4 7.331 7.773 -1.031 1.00 73.11 H new ATOM 0 HD12 LEU A 4 6.829 6.080 -0.814 1.00 73.11 H new ATOM 0 HD13 LEU A 4 8.558 6.497 -0.853 1.00 73.11 H new ATOM 0 HD21 LEU A 4 8.317 8.519 -3.166 1.00 62.31 H new ATOM 0 HD22 LEU A 4 9.585 7.273 -3.071 1.00 62.31 H new ATOM 0 HD23 LEU A 4 8.537 7.369 -4.506 1.00 62.31 H new ATOM 52 N SER A 5 9.286 2.825 -4.918 1.00 50.53 N ATOM 53 CA SER A 5 10.501 2.157 -5.370 1.00 51.42 C ATOM 54 C SER A 5 10.428 1.851 -6.863 1.00 11.04 C ATOM 55 O SER A 5 11.415 1.992 -7.586 1.00 35.33 O ATOM 56 CB SER A 5 10.720 0.864 -4.583 1.00 4.40 C ATOM 57 OG SER A 5 9.918 0.835 -3.415 1.00 13.14 O ATOM 0 H SER A 5 8.617 2.213 -4.452 1.00 50.53 H new ATOM 0 HA SER A 5 11.342 2.827 -5.194 1.00 51.42 H new ATOM 0 HB2 SER A 5 10.482 0.007 -5.213 1.00 4.40 H new ATOM 0 HB3 SER A 5 11.771 0.776 -4.308 1.00 4.40 H new ATOM 0 HG SER A 5 10.075 -0.002 -2.931 1.00 13.14 H new ATOM 63 N PHE A 6 9.253 1.431 -7.318 1.00 64.01 N ATOM 64 CA PHE A 6 9.050 1.103 -8.725 1.00 61.33 C ATOM 65 C PHE A 6 8.890 2.370 -9.560 1.00 3.20 C ATOM 66 O PHE A 6 9.009 2.337 -10.785 1.00 41.31 O ATOM 67 CB PHE A 6 7.818 0.211 -8.890 1.00 12.41 C ATOM 68 CG PHE A 6 8.091 -1.243 -8.625 1.00 10.04 C ATOM 69 CD1 PHE A 6 9.001 -1.943 -9.402 1.00 13.04 C ATOM 70 CD2 PHE A 6 7.439 -1.908 -7.600 1.00 50.42 C ATOM 71 CE1 PHE A 6 9.253 -3.280 -9.161 1.00 33.34 C ATOM 72 CE2 PHE A 6 7.688 -3.245 -7.354 1.00 0.33 C ATOM 73 CZ PHE A 6 8.597 -3.932 -8.135 1.00 74.13 C ATOM 0 H PHE A 6 8.426 1.309 -6.733 1.00 64.01 H new ATOM 0 HA PHE A 6 9.929 0.564 -9.078 1.00 61.33 H new ATOM 0 HB2 PHE A 6 7.037 0.555 -8.212 1.00 12.41 H new ATOM 0 HB3 PHE A 6 7.432 0.321 -9.904 1.00 12.41 H new ATOM 0 HD1 PHE A 6 9.518 -1.438 -10.204 1.00 13.04 H new ATOM 0 HD2 PHE A 6 6.728 -1.376 -6.986 1.00 50.42 H new ATOM 0 HE1 PHE A 6 9.963 -3.815 -9.775 1.00 33.34 H new ATOM 0 HE2 PHE A 6 7.172 -3.752 -6.552 1.00 0.33 H new ATOM 0 HZ PHE A 6 8.794 -4.976 -7.944 1.00 74.13 H new ATOM 83 N GLU A 7 8.619 3.484 -8.889 1.00 45.15 N ATOM 84 CA GLU A 7 8.441 4.762 -9.570 1.00 5.35 C ATOM 85 C GLU A 7 9.789 5.402 -9.886 1.00 32.24 C ATOM 86 O GLU A 7 9.900 6.110 -10.885 1.00 42.33 O ATOM 87 CB GLU A 7 7.602 5.710 -8.711 1.00 32.53 C ATOM 88 CG GLU A 7 7.554 7.132 -9.244 1.00 61.23 C ATOM 89 CD GLU A 7 6.336 7.896 -8.761 1.00 32.34 C ATOM 90 OE1 GLU A 7 5.318 7.246 -8.441 1.00 45.43 O ATOM 91 OE2 GLU A 7 6.400 9.141 -8.705 1.00 61.44 O1- ATOM 0 H GLU A 7 8.518 3.528 -7.875 1.00 45.15 H new ATOM 0 HA GLU A 7 7.918 4.575 -10.508 1.00 5.35 H new ATOM 0 HB2 GLU A 7 6.586 5.322 -8.643 1.00 32.53 H new ATOM 0 HB3 GLU A 7 8.006 5.724 -7.699 1.00 32.53 H new ATOM 0 HG2 GLU A 7 8.456 7.662 -8.937 1.00 61.23 H new ATOM 0 HG3 GLU A 7 7.554 7.108 -10.334 1.00 61.23 H new HETATM 98 C MK8 A 8 12.859 4.772 -10.232 1.00 11.44 C HETATM 99 N MK8 A 8 10.772 5.143 -9.037 1.00 62.22 N HETATM 100 O MK8 A 8 13.813 5.018 -10.972 1.00 24.53 O HETATM 101 CA MK8 A 8 12.187 5.752 -9.274 1.00 30.32 C HETATM 102 CB MK8 A 8 12.992 5.910 -7.956 1.00 20.34 C HETATM 103 CD MK8 A 8 14.126 7.989 -6.891 1.00 10.42 C HETATM 104 CE MK8 A 8 14.804 8.553 -8.146 1.00 24.32 C HETATM 105 CG MK8 A 8 12.819 7.299 -7.291 1.00 30.31 C HETATM 106 CB1 MK8 A 8 12.084 7.117 -9.980 1.00 43.03 C HETATM 0 HB1B MK8 A 8 13.083 7.469 -10.238 1.00 43.03 H new HETATM 0 HB1A MK8 A 8 11.490 7.013 -10.888 1.00 43.03 H new HETATM 0 HGA MK8 A 8 12.277 7.949 -7.978 1.00 30.31 H new HETATM 0 HG MK8 A 8 12.198 7.185 -6.402 1.00 30.31 H new HETATM 0 HEB MK8 A 8 15.018 7.740 -8.840 1.00 24.32 H new HETATM 0 HEA MK8 A 8 14.142 9.274 -8.624 1.00 24.32 H new HETATM 0 HE MK8 A 8 15.735 9.045 -7.866 1.00 24.32 H new HETATM 0 HDA MK8 A 8 14.788 7.280 -6.393 1.00 10.42 H new HETATM 0 HD MK8 A 8 13.925 8.791 -6.180 1.00 10.42 H new HETATM 0 HBA MK8 A 8 12.679 5.138 -7.253 1.00 20.34 H new HETATM 0 HB1 MK8 A 8 11.606 7.836 -9.314 1.00 43.03 H new HETATM 0 HB MK8 A 8 14.049 5.744 -8.163 1.00 20.34 H new ATOM 118 N LEU A 9 12.279 3.578 -10.174 1.00 41.22 N ATOM 119 CA LEU A 9 12.738 2.464 -10.995 1.00 33.02 C ATOM 120 C LEU A 9 12.062 2.480 -12.362 1.00 64.03 C ATOM 121 O LEU A 9 12.122 1.502 -13.107 1.00 4.54 O ATOM 122 CB LEU A 9 12.457 1.135 -10.290 1.00 73.34 C ATOM 123 CG LEU A 9 13.152 -0.095 -10.874 1.00 72.30 C ATOM 124 CD1 LEU A 9 14.035 -0.756 -9.826 1.00 3.40 C ATOM 125 CD2 LEU A 9 12.127 -1.083 -11.410 1.00 22.44 C ATOM 0 H LEU A 9 11.490 3.357 -9.567 1.00 41.22 H new ATOM 0 HA LEU A 9 13.813 2.571 -11.140 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.751 1.232 -9.245 1.00 73.34 H new ATOM 0 HB3 LEU A 9 11.381 0.960 -10.303 1.00 73.34 H new ATOM 0 HG LEU A 9 13.784 0.227 -11.702 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.522 -1.630 -10.259 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.792 -0.048 -9.489 1.00 3.40 H new ATOM 0 HD13 LEU A 9 13.424 -1.064 -8.978 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.640 -1.952 -11.822 1.00 22.44 H new ATOM 0 HD22 LEU A 9 11.469 -1.400 -10.601 1.00 22.44 H new ATOM 0 HD23 LEU A 9 11.536 -0.606 -12.192 1.00 22.44 H new ATOM 137 N TYR A 10 11.421 3.597 -12.686 1.00 22.31 N ATOM 138 CA TYR A 10 10.734 3.741 -13.964 1.00 55.32 C ATOM 139 C TYR A 10 11.072 5.078 -14.617 1.00 11.10 C ATOM 140 O TYR A 10 11.110 5.191 -15.842 1.00 52.53 O ATOM 141 CB TYR A 10 9.221 3.624 -13.769 1.00 43.31 C ATOM 142 CG TYR A 10 8.453 3.487 -15.064 1.00 12.41 C ATOM 143 CD1 TYR A 10 7.997 4.608 -15.746 1.00 64.43 C ATOM 144 CD2 TYR A 10 8.182 2.236 -15.605 1.00 30.34 C ATOM 145 CE1 TYR A 10 7.294 4.487 -16.930 1.00 12.11 C ATOM 146 CE2 TYR A 10 7.481 2.106 -16.788 1.00 2.40 C ATOM 147 CZ TYR A 10 7.039 3.234 -17.446 1.00 55.12 C ATOM 148 OH TYR A 10 6.339 3.108 -18.625 1.00 62.03 O ATOM 0 H TYR A 10 11.363 4.416 -12.081 1.00 22.31 H new ATOM 0 HA TYR A 10 11.072 2.940 -14.622 1.00 55.32 H new ATOM 0 HB2 TYR A 10 9.010 2.761 -13.138 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.863 4.504 -13.235 1.00 43.31 H new ATOM 0 HD1 TYR A 10 8.195 5.591 -15.344 1.00 64.43 H new ATOM 0 HD2 TYR A 10 8.525 1.350 -15.092 1.00 30.34 H new ATOM 0 HE1 TYR A 10 6.946 5.369 -17.448 1.00 12.11 H new ATOM 0 HE2 TYR A 10 7.280 1.126 -17.195 1.00 2.40 H new ATOM 0 HH TYR A 10 6.246 2.159 -18.850 1.00 62.03 H new ATOM 158 N ARG A 11 11.318 6.088 -13.789 1.00 51.14 N ATOM 159 CA ARG A 11 11.653 7.418 -14.284 1.00 2.03 C ATOM 160 C ARG A 11 13.148 7.690 -14.144 1.00 11.24 C ATOM 161 O ARG A 11 13.719 8.369 -14.996 1.00 52.32 O ATOM 162 CB ARG A 11 10.856 8.482 -13.528 1.00 12.05 C ATOM 163 CG ARG A 11 9.384 8.524 -13.905 1.00 70.22 C ATOM 164 CD ARG A 11 8.679 9.710 -13.267 1.00 35.12 C ATOM 165 NE ARG A 11 7.901 10.473 -14.240 1.00 62.10 N ATOM 166 CZ ARG A 11 7.200 11.558 -13.932 1.00 1.24 C ATOM 167 NH1 ARG A 11 7.180 12.007 -12.684 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 6.517 12.197 -14.873 1.00 52.13 N ATOM 0 H ARG A 11 11.292 6.011 -12.772 1.00 51.14 H new ATOM 0 HA ARG A 11 11.392 7.462 -15.341 1.00 2.03 H new ATOM 0 HB2 ARG A 11 10.943 8.296 -12.457 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.299 9.459 -13.719 1.00 12.05 H new ATOM 0 HG2 ARG A 11 9.287 8.582 -14.989 1.00 70.22 H new ATOM 0 HG3 ARG A 11 8.900 7.599 -13.590 1.00 70.22 H new ATOM 0 HD2 ARG A 11 8.020 9.356 -12.474 1.00 35.12 H new ATOM 0 HD3 ARG A 11 9.417 10.363 -12.801 1.00 35.12 H new ATOM 0 HE ARG A 11 7.896 10.155 -15.209 1.00 62.10 H new ATOM 0 HH11 ARG A 11 7.704 11.519 -11.958 1.00 31.00 H new ATOM 0 HH12 ARG A 11 6.641 12.841 -12.451 1.00 31.00 H new ATOM 0 HH21 ARG A 11 6.530 11.855 -15.834 1.00 52.13 H new ATOM 0 HH22 ARG A 11 5.979 13.030 -14.636 1.00 52.13 H new HETATM 182 C MK8 A 12 15.934 6.543 -13.938 1.00 43.31 C HETATM 183 N MK8 A 12 13.741 7.161 -13.084 1.00 23.11 N HETATM 184 O MK8 A 12 17.027 6.766 -14.458 1.00 1.10 O HETATM 185 CA MK8 A 12 15.266 7.385 -12.854 1.00 23.24 C HETATM 186 CB MK8 A 12 15.719 6.953 -11.432 1.00 15.20 C HETATM 187 CD MK8 A 12 17.162 7.620 -9.379 1.00 65.22 C HETATM 188 CE MK8 A 12 16.903 8.947 -8.654 1.00 62.22 C HETATM 189 CG MK8 A 12 16.890 7.802 -10.875 1.00 43.43 C HETATM 190 CB1 MK8 A 12 15.646 8.858 -13.089 1.00 24.01 C HETATM 0 HB1B MK8 A 12 16.729 8.967 -13.035 1.00 24.01 H new HETATM 0 HB1A MK8 A 12 15.299 9.171 -14.074 1.00 24.01 H new HETATM 0 HGA MK8 A 12 17.796 7.552 -11.427 1.00 43.43 H new HETATM 0 HG MK8 A 12 16.680 8.854 -11.066 1.00 43.43 H new HETATM 0 HEB MK8 A 12 17.564 9.716 -9.055 1.00 62.22 H new HETATM 0 HEA MK8 A 12 15.866 9.247 -8.803 1.00 62.22 H new HETATM 0 HE MK8 A 12 17.095 8.823 -7.588 1.00 62.22 H new HETATM 0 HDA MK8 A 12 18.192 7.300 -9.221 1.00 65.22 H new HETATM 0 HD MK8 A 12 16.520 6.839 -8.973 1.00 65.22 H new HETATM 0 HBA MK8 A 12 14.871 7.026 -10.751 1.00 15.20 H new HETATM 0 HB1 MK8 A 12 15.180 9.480 -12.325 1.00 24.01 H new HETATM 0 HB MK8 A 12 16.019 5.905 -11.457 1.00 15.20 H new ATOM 202 N ALA A 13 15.174 5.505 -14.268 1.00 63.10 N ATOM 203 CA ALA A 13 15.589 4.547 -15.286 1.00 71.44 C ATOM 204 C ALA A 13 15.463 5.142 -16.684 1.00 45.52 C ATOM 205 O ALA A 13 16.447 5.240 -17.418 1.00 13.03 O ATOM 206 CB ALA A 13 14.767 3.272 -15.177 1.00 52.42 C ATOM 0 H ALA A 13 14.267 5.305 -13.846 1.00 63.10 H new ATOM 0 HA ALA A 13 16.638 4.305 -15.116 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.088 2.566 -15.943 1.00 52.42 H new ATOM 0 HB2 ALA A 13 14.912 2.829 -14.192 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.712 3.506 -15.318 1.00 52.42 H new ATOM 212 N TYR A 14 14.248 5.538 -17.046 1.00 40.12 N ATOM 213 CA TYR A 14 13.994 6.121 -18.358 1.00 1.43 C ATOM 214 C TYR A 14 14.943 7.283 -18.631 1.00 5.12 C ATOM 215 O TYR A 14 15.205 7.630 -19.784 1.00 14.41 O ATOM 216 CB TYR A 14 12.544 6.599 -18.454 1.00 3.20 C ATOM 217 CG TYR A 14 11.738 5.879 -19.512 1.00 72.12 C ATOM 218 CD1 TYR A 14 12.067 5.987 -20.858 1.00 14.44 C ATOM 219 CD2 TYR A 14 10.647 5.091 -19.166 1.00 62.14 C ATOM 220 CE1 TYR A 14 11.334 5.332 -21.827 1.00 1.53 C ATOM 221 CE2 TYR A 14 9.909 4.431 -20.129 1.00 61.00 C ATOM 222 CZ TYR A 14 10.256 4.554 -21.458 1.00 12.13 C ATOM 223 OH TYR A 14 9.522 3.900 -22.420 1.00 1.44 O ATOM 0 H TYR A 14 13.424 5.466 -16.450 1.00 40.12 H new ATOM 0 HA TYR A 14 14.167 5.351 -19.110 1.00 1.43 H new ATOM 0 HB2 TYR A 14 12.061 6.464 -17.486 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.536 7.668 -18.668 1.00 3.20 H new ATOM 0 HD1 TYR A 14 12.911 6.594 -21.151 1.00 14.44 H new ATOM 0 HD2 TYR A 14 10.371 4.993 -18.126 1.00 62.14 H new ATOM 0 HE1 TYR A 14 11.603 5.428 -22.869 1.00 1.53 H new ATOM 0 HE2 TYR A 14 9.064 3.822 -19.843 1.00 61.00 H new ATOM 0 HH TYR A 14 8.799 3.395 -21.993 1.00 1.44 H new ATOM 233 N THR A 15 15.458 7.882 -17.562 1.00 35.31 N ATOM 234 CA THR A 15 16.378 9.006 -17.684 1.00 30.31 C ATOM 235 C THR A 15 17.801 8.525 -17.946 1.00 44.44 C ATOM 236 O THR A 15 18.570 9.185 -18.644 1.00 61.02 O ATOM 237 CB THR A 15 16.369 9.880 -16.416 1.00 14.15 C ATOM 238 OG1 THR A 15 15.087 10.496 -16.254 1.00 25.30 O ATOM 239 CG2 THR A 15 17.446 10.952 -16.490 1.00 35.54 C ATOM 0 H THR A 15 15.253 7.607 -16.601 1.00 35.31 H new ATOM 0 HA THR A 15 16.037 9.603 -18.530 1.00 30.31 H new ATOM 0 HB THR A 15 16.574 9.239 -15.559 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.449 9.838 -15.907 1.00 25.30 H new ATOM 0 HG21 THR A 15 17.420 11.557 -15.584 1.00 35.54 H new ATOM 0 HG22 THR A 15 18.424 10.480 -16.583 1.00 35.54 H new ATOM 0 HG23 THR A 15 17.267 11.589 -17.356 1.00 35.54 H new ATOM 247 N MET A 16 18.144 7.372 -17.383 1.00 43.32 N ATOM 248 CA MET A 16 19.475 6.802 -17.558 1.00 2.21 C ATOM 249 C MET A 16 19.596 6.109 -18.912 1.00 60.51 C ATOM 250 O MET A 16 20.699 5.818 -19.375 1.00 22.22 O ATOM 251 CB MET A 16 19.781 5.810 -16.435 1.00 42.52 C ATOM 252 CG MET A 16 19.262 4.407 -16.705 1.00 40.33 C ATOM 253 SD MET A 16 20.571 3.262 -17.182 1.00 55.53 S ATOM 254 CE MET A 16 20.399 2.006 -15.916 1.00 52.21 C ATOM 0 H MET A 16 17.519 6.814 -16.802 1.00 43.32 H new ATOM 0 HA MET A 16 20.199 7.616 -17.520 1.00 2.21 H new ATOM 0 HB2 MET A 16 20.860 5.767 -16.284 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.343 6.178 -15.507 1.00 42.52 H new ATOM 0 HG2 MET A 16 18.763 4.030 -15.812 1.00 40.33 H new ATOM 0 HG3 MET A 16 18.513 4.447 -17.496 1.00 40.33 H new ATOM 0 HE1 MET A 16 21.142 1.225 -16.075 1.00 52.21 H new ATOM 0 HE2 MET A 16 20.549 2.456 -14.935 1.00 52.21 H new ATOM 0 HE3 MET A 16 19.400 1.572 -15.967 1.00 52.21 H new ATOM 264 N VAL A 17 18.455 5.847 -19.541 1.00 42.42 N ATOM 265 CA VAL A 17 18.434 5.189 -20.842 1.00 40.45 C ATOM 266 C VAL A 17 18.715 6.181 -21.965 1.00 3.13 C ATOM 267 O VAL A 17 19.456 5.881 -22.902 1.00 4.12 O ATOM 268 CB VAL A 17 17.078 4.506 -21.103 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.174 3.565 -22.294 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.610 3.761 -19.862 1.00 51.33 C ATOM 0 H VAL A 17 17.533 6.080 -19.171 1.00 42.42 H new ATOM 0 HA VAL A 17 19.218 4.432 -20.826 1.00 40.45 H new ATOM 0 HB VAL A 17 16.342 5.276 -21.337 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.207 3.092 -22.463 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.462 4.129 -23.181 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.922 2.799 -22.093 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.651 3.284 -20.064 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.344 3.001 -19.596 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.499 4.464 -19.036 1.00 51.33 H new ATOM 280 N LEU A 18 18.119 7.364 -21.864 1.00 71.13 N ATOM 281 CA LEU A 18 18.305 8.403 -22.872 1.00 34.34 C ATOM 282 C LEU A 18 19.765 8.838 -22.941 1.00 3.44 C ATOM 283 O LEU A 18 20.288 9.126 -24.018 1.00 21.13 O ATOM 284 CB LEU A 18 17.415 9.607 -22.561 1.00 53.32 C ATOM 285 CG LEU A 18 15.971 9.292 -22.170 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.513 10.201 -21.040 1.00 43.10 C ATOM 287 CD2 LEU A 18 15.051 9.430 -23.374 1.00 22.12 C ATOM 0 H LEU A 18 17.503 7.628 -21.095 1.00 71.13 H new ATOM 0 HA LEU A 18 18.022 7.991 -23.841 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.874 10.173 -21.751 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.400 10.257 -23.435 1.00 53.32 H new ATOM 0 HG LEU A 18 15.926 8.261 -21.819 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.483 9.962 -20.775 1.00 43.10 H new ATOM 0 HD12 LEU A 18 16.154 10.053 -20.171 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.573 11.241 -21.362 1.00 43.10 H new ATOM 0 HD21 LEU A 18 14.027 9.202 -23.078 1.00 22.12 H new ATOM 0 HD22 LEU A 18 15.100 10.450 -23.754 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.366 8.737 -24.154 1.00 22.12 H new ATOM 299 N HIS A 19 20.420 8.882 -21.785 1.00 65.10 N ATOM 300 CA HIS A 19 21.821 9.280 -21.714 1.00 14.04 C ATOM 301 C HIS A 19 22.737 8.099 -22.017 1.00 42.11 C ATOM 302 O HIS A 19 23.700 8.224 -22.774 1.00 73.04 O ATOM 303 CB HIS A 19 22.143 9.849 -20.332 1.00 72.13 C ATOM 304 CG HIS A 19 23.592 10.178 -20.142 1.00 73.04 C ATOM 305 ND1 HIS A 19 24.586 10.350 -21.044 1.00 61.42 N flip ATOM 306 CD2 HIS A 19 24.164 10.368 -18.902 1.00 34.51 C flip ATOM 307 CE1 HIS A 19 25.729 10.638 -20.340 1.00 73.05 C flip ATOM 308 NE2 HIS A 19 25.448 10.643 -19.050 1.00 43.34 N flip ATOM 0 H HIS A 19 20.003 8.647 -20.885 1.00 65.10 H new ATOM 0 HA HIS A 19 21.992 10.052 -22.464 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.550 10.750 -20.172 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.840 9.129 -19.572 1.00 72.13 H new ATOM 0 HD1 HIS A 19 24.502 10.279 -22.058 1.00 61.42 H new ATOM 0 HD2 HIS A 19 23.644 10.302 -17.958 1.00 34.51 H new ATOM 0 HE1 HIS A 19 26.700 10.829 -20.771 1.00 73.05 H new ATOM 316 N LYS A 20 22.432 6.951 -21.420 1.00 41.52 N ATOM 317 CA LYS A 20 23.226 5.746 -21.626 1.00 33.23 C ATOM 318 C LYS A 20 24.711 6.032 -21.420 1.00 32.52 C ATOM 319 O LYS A 20 25.110 6.585 -20.396 1.00 22.35 O ATOM 320 CB LYS A 20 22.993 5.190 -23.032 1.00 45.13 C ATOM 321 CG LYS A 20 23.217 3.692 -23.139 1.00 11.12 C ATOM 322 CD LYS A 20 21.916 2.921 -22.990 1.00 31.21 C ATOM 323 CE LYS A 20 21.287 3.149 -21.624 1.00 51.30 C ATOM 324 NZ LYS A 20 22.128 2.595 -20.527 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.640 6.830 -20.789 1.00 41.52 H new ATOM 0 HA LYS A 20 22.911 5.004 -20.893 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.973 5.419 -23.340 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.658 5.699 -23.730 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.671 3.459 -24.102 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.920 3.373 -22.370 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.218 3.228 -23.769 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.104 1.857 -23.132 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.141 4.217 -21.465 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.301 2.685 -21.596 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 21.613 1.829 -20.048 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 23.014 2.222 -20.923 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 22.345 3.347 -19.842 1.00 52.12 H new TER 338 LYS A 20