USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 166 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 9 MK8 HNA : A 9 MK8 N : A 8 GLU C :(H bumps) USER MOD NoAdj-H: A 9 MK8 HN : A 9 MK8 N : A 8 GLU C :(H bumps) USER MOD NoAdj-H: A 13 MK8 HNA : A 13 MK8 N : A 12 ASN 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+ -170:sc= 0 (180deg=-0.0886) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 12 ASN : amide:sc= 0 X(o=0,f=0.19) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -160:sc= -0.782 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.373 K(o=-0.37,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 3.560 -0.512 -0.051 1.00 42.35 N ATOM 2 CA ASN A 1 2.542 0.362 -0.623 1.00 1.41 C ATOM 3 C ASN A 1 3.158 1.331 -1.627 1.00 22.42 C ATOM 4 O ASN A 1 2.589 1.587 -2.688 1.00 4.11 O ATOM 5 CB ASN A 1 1.829 1.141 0.484 1.00 55.42 C ATOM 6 CG ASN A 1 0.497 1.706 0.029 1.00 22.13 C ATOM 7 OD1 ASN A 1 -0.543 1.063 0.171 1.00 64.34 O ATOM 8 ND2 ASN A 1 0.524 2.913 -0.523 1.00 43.52 N ATOM 0 H1 ASN A 1 3.101 -1.268 0.496 1.00 42.35 H new ATOM 0 H2 ASN A 1 4.126 -0.932 -0.816 1.00 42.35 H new ATOM 0 H3 ASN A 1 4.180 0.040 0.575 1.00 42.35 H new ATOM 0 HA ASN A 1 1.816 -0.261 -1.146 1.00 1.41 H new ATOM 0 HB2 ASN A 1 1.669 0.486 1.340 1.00 55.42 H new ATOM 0 HB3 ASN A 1 2.470 1.956 0.822 1.00 55.42 H new ATOM 0 HD21 ASN A 1 -0.341 3.344 -0.850 1.00 43.52 H new ATOM 0 HD22 ASN A 1 1.410 3.410 -0.620 1.00 43.52 H new ATOM 15 N SER A 2 4.325 1.867 -1.284 1.00 63.42 N ATOM 16 CA SER A 2 5.018 2.810 -2.153 1.00 62.51 C ATOM 17 C SER A 2 6.112 2.109 -2.953 1.00 61.33 C ATOM 18 O SER A 2 6.059 2.051 -4.181 1.00 72.40 O ATOM 19 CB SER A 2 5.623 3.947 -1.328 1.00 64.13 C ATOM 20 OG SER A 2 4.937 5.166 -1.558 1.00 11.32 O ATOM 0 H SER A 2 4.810 1.664 -0.410 1.00 63.42 H new ATOM 0 HA SER A 2 4.291 3.224 -2.851 1.00 62.51 H new ATOM 0 HB2 SER A 2 5.578 3.695 -0.268 1.00 64.13 H new ATOM 0 HB3 SER A 2 6.676 4.065 -1.583 1.00 64.13 H new ATOM 0 HG SER A 2 5.342 5.876 -1.018 1.00 11.32 H new ATOM 26 N GLY A 3 7.105 1.578 -2.246 1.00 75.13 N ATOM 27 CA GLY A 3 8.199 0.888 -2.906 1.00 44.33 C ATOM 28 C GLY A 3 9.336 0.565 -1.957 1.00 34.01 C ATOM 29 O GLY A 3 9.204 -0.299 -1.089 1.00 30.24 O ATOM 0 H GLY A 3 7.172 1.613 -1.229 1.00 75.13 H new ATOM 0 HA2 GLY A 3 7.827 -0.035 -3.350 1.00 44.33 H new ATOM 0 HA3 GLY A 3 8.575 1.506 -3.722 1.00 44.33 H new ATOM 33 N LEU A 4 10.457 1.258 -2.123 1.00 4.43 N ATOM 34 CA LEU A 4 11.624 1.039 -1.275 1.00 3.22 C ATOM 35 C LEU A 4 12.753 1.996 -1.645 1.00 14.40 C ATOM 36 O LEU A 4 13.327 2.658 -0.780 1.00 31.12 O ATOM 37 CB LEU A 4 12.106 -0.408 -1.400 1.00 54.21 C ATOM 38 CG LEU A 4 12.001 -1.261 -0.136 1.00 74.04 C ATOM 39 CD1 LEU A 4 11.723 -2.713 -0.493 1.00 64.33 C ATOM 40 CD2 LEU A 4 13.274 -1.148 0.691 1.00 33.12 C ATOM 0 H LEU A 4 10.583 1.976 -2.837 1.00 4.43 H new ATOM 0 HA LEU A 4 11.333 1.231 -0.242 1.00 3.22 H new ATOM 0 HB2 LEU A 4 11.534 -0.894 -2.191 1.00 54.21 H new ATOM 0 HB3 LEU A 4 13.148 -0.397 -1.721 1.00 54.21 H new ATOM 0 HG LEU A 4 11.169 -0.889 0.462 1.00 74.04 H new ATOM 0 HD11 LEU A 4 11.652 -3.305 0.420 1.00 64.33 H new ATOM 0 HD12 LEU A 4 10.784 -2.779 -1.043 1.00 64.33 H new ATOM 0 HD13 LEU A 4 12.534 -3.097 -1.112 1.00 64.33 H new ATOM 0 HD21 LEU A 4 13.181 -1.762 1.587 1.00 33.12 H new ATOM 0 HD22 LEU A 4 14.123 -1.493 0.101 1.00 33.12 H new ATOM 0 HD23 LEU A 4 13.430 -0.108 0.978 1.00 33.12 H new ATOM 52 N SER A 5 13.065 2.065 -2.935 1.00 51.14 N ATOM 53 CA SER A 5 14.126 2.940 -3.419 1.00 32.31 C ATOM 54 C SER A 5 13.887 4.380 -2.976 1.00 4.00 C ATOM 55 O SER A 5 14.830 5.121 -2.698 1.00 12.40 O ATOM 56 CB SER A 5 14.215 2.873 -4.945 1.00 43.22 C ATOM 57 OG SER A 5 15.550 2.654 -5.369 1.00 74.42 O ATOM 0 H SER A 5 12.598 1.525 -3.664 1.00 51.14 H new ATOM 0 HA SER A 5 15.068 2.598 -2.991 1.00 32.31 H new ATOM 0 HB2 SER A 5 13.576 2.071 -5.315 1.00 43.22 H new ATOM 0 HB3 SER A 5 13.841 3.802 -5.375 1.00 43.22 H new ATOM 0 HG SER A 5 15.580 2.613 -6.348 1.00 74.42 H new ATOM 63 N PHE A 6 12.618 4.770 -2.913 1.00 21.44 N ATOM 64 CA PHE A 6 12.253 6.122 -2.505 1.00 21.02 C ATOM 65 C PHE A 6 12.459 6.311 -1.005 1.00 54.33 C ATOM 66 O PHE A 6 12.677 7.427 -0.534 1.00 50.11 O ATOM 67 CB PHE A 6 10.796 6.412 -2.871 1.00 55.11 C ATOM 68 CG PHE A 6 10.645 7.414 -3.980 1.00 34.30 C ATOM 69 CD1 PHE A 6 10.602 8.771 -3.704 1.00 53.22 C ATOM 70 CD2 PHE A 6 10.546 6.999 -5.298 1.00 71.13 C ATOM 71 CE1 PHE A 6 10.464 9.696 -4.722 1.00 2.21 C ATOM 72 CE2 PHE A 6 10.408 7.919 -6.320 1.00 20.43 C ATOM 73 CZ PHE A 6 10.366 9.269 -6.031 1.00 64.52 C ATOM 0 H PHE A 6 11.825 4.169 -3.139 1.00 21.44 H new ATOM 0 HA PHE A 6 12.900 6.822 -3.034 1.00 21.02 H new ATOM 0 HB2 PHE A 6 10.311 5.481 -3.165 1.00 55.11 H new ATOM 0 HB3 PHE A 6 10.274 6.778 -1.987 1.00 55.11 H new ATOM 0 HD1 PHE A 6 10.677 9.110 -2.681 1.00 53.22 H new ATOM 0 HD2 PHE A 6 10.577 5.945 -5.529 1.00 71.13 H new ATOM 0 HE1 PHE A 6 10.433 10.751 -4.494 1.00 2.21 H new ATOM 0 HE2 PHE A 6 10.333 7.583 -7.344 1.00 20.43 H new ATOM 0 HZ PHE A 6 10.257 9.989 -6.828 1.00 64.52 H new ATOM 83 N GLU A 7 12.388 5.212 -0.260 1.00 2.45 N ATOM 84 CA GLU A 7 12.566 5.258 1.187 1.00 2.34 C ATOM 85 C GLU A 7 14.046 5.231 1.554 1.00 23.12 C ATOM 86 O GLU A 7 14.442 5.714 2.614 1.00 25.12 O ATOM 87 CB GLU A 7 11.843 4.082 1.848 1.00 52.24 C ATOM 88 CG GLU A 7 10.370 4.344 2.112 1.00 54.23 C ATOM 89 CD GLU A 7 10.008 4.218 3.579 1.00 23.11 C ATOM 90 OE1 GLU A 7 9.955 3.077 4.082 1.00 13.12 O1- ATOM 91 OE2 GLU A 7 9.778 5.263 4.224 1.00 12.41 O ATOM 0 H GLU A 7 12.209 4.280 -0.634 1.00 2.45 H new ATOM 0 HA GLU A 7 12.137 6.191 1.552 1.00 2.34 H new ATOM 0 HB2 GLU A 7 11.938 3.203 1.210 1.00 52.24 H new ATOM 0 HB3 GLU A 7 12.336 3.847 2.791 1.00 52.24 H new ATOM 0 HG2 GLU A 7 10.115 5.345 1.764 1.00 54.23 H new ATOM 0 HG3 GLU A 7 9.771 3.642 1.532 1.00 54.23 H new ATOM 98 N GLU A 8 14.859 4.661 0.670 1.00 52.21 N ATOM 99 CA GLU A 8 16.296 4.570 0.902 1.00 2.14 C ATOM 100 C GLU A 8 16.984 5.894 0.585 1.00 41.12 C ATOM 101 O GLU A 8 17.971 6.233 1.237 1.00 14.14 O ATOM 102 CB GLU A 8 16.903 3.451 0.052 1.00 33.22 C ATOM 103 CG GLU A 8 17.804 2.512 0.836 1.00 32.21 C ATOM 104 CD GLU A 8 19.094 2.196 0.105 1.00 34.50 C ATOM 105 OE1 GLU A 8 19.989 3.067 0.079 1.00 64.13 O ATOM 106 OE2 GLU A 8 19.209 1.079 -0.442 1.00 63.23 O1- ATOM 0 H GLU A 8 14.547 4.256 -0.213 1.00 52.21 H new ATOM 0 HA GLU A 8 16.453 4.342 1.956 1.00 2.14 H new ATOM 0 HB2 GLU A 8 16.098 2.874 -0.402 1.00 33.22 H new ATOM 0 HB3 GLU A 8 17.476 3.895 -0.763 1.00 33.22 H new ATOM 0 HG2 GLU A 8 18.038 2.961 1.801 1.00 32.21 H new ATOM 0 HG3 GLU A 8 17.268 1.584 1.038 1.00 32.21 H new HETATM 113 C MK8 A 9 16.660 8.922 0.321 1.00 25.34 C HETATM 114 N MK8 A 9 16.454 6.607 -0.398 1.00 50.02 N HETATM 115 O MK8 A 9 17.312 9.872 0.755 1.00 0.55 O HETATM 116 CA MK8 A 9 17.087 7.974 -0.796 1.00 0.45 C HETATM 117 CB MK8 A 9 16.599 8.469 -2.185 1.00 34.45 C HETATM 118 CD MK8 A 9 18.661 9.010 -3.668 1.00 11.14 C HETATM 119 CE MK8 A 9 20.004 8.286 -3.510 1.00 71.32 C HETATM 120 CG MK8 A 9 17.522 8.036 -3.352 1.00 3.13 C HETATM 121 CB1 MK8 A 9 18.624 7.889 -0.792 1.00 3.14 C HETATM 0 HB1B MK8 A 9 19.044 8.881 -0.961 1.00 3.14 H new HETATM 0 HB1A MK8 A 9 18.965 7.510 0.172 1.00 3.14 H new HETATM 0 HGA MK8 A 9 17.951 7.062 -3.115 1.00 3.13 H new HETATM 0 HG MK8 A 9 16.915 7.907 -4.248 1.00 3.13 H new HETATM 0 HEB MK8 A 9 20.105 7.926 -2.486 1.00 71.32 H new HETATM 0 HEA MK8 A 9 20.045 7.441 -4.197 1.00 71.32 H new HETATM 0 HE MK8 A 9 20.818 8.976 -3.734 1.00 71.32 H new HETATM 0 HDA MK8 A 9 18.617 9.869 -2.999 1.00 11.14 H new HETATM 0 HD MK8 A 9 18.558 9.392 -4.684 1.00 11.14 H new HETATM 0 HBA MK8 A 9 15.594 8.088 -2.366 1.00 34.45 H new HETATM 0 HB1 MK8 A 9 18.953 7.216 -1.583 1.00 3.14 H new HETATM 0 HB MK8 A 9 16.529 9.557 -2.171 1.00 34.45 H new ATOM 133 N TYR A 10 15.462 8.593 0.791 1.00 4.51 N ATOM 134 CA TYR A 10 14.828 9.348 1.865 1.00 72.41 C ATOM 135 C TYR A 10 15.596 9.184 3.173 1.00 3.43 C ATOM 136 O TYR A 10 15.353 9.903 4.142 1.00 44.45 O ATOM 137 CB TYR A 10 13.379 8.894 2.050 1.00 25.42 C ATOM 138 CG TYR A 10 12.644 9.644 3.138 1.00 11.52 C ATOM 139 CD1 TYR A 10 12.252 10.964 2.955 1.00 72.52 C ATOM 140 CD2 TYR A 10 12.342 9.032 4.348 1.00 12.12 C ATOM 141 CE1 TYR A 10 11.581 11.654 3.946 1.00 51.21 C ATOM 142 CE2 TYR A 10 11.669 9.713 5.344 1.00 61.43 C ATOM 143 CZ TYR A 10 11.291 11.024 5.139 1.00 74.31 C ATOM 144 OH TYR A 10 10.622 11.706 6.129 1.00 73.44 O ATOM 0 H TYR A 10 14.910 7.808 0.445 1.00 4.51 H new ATOM 0 HA TYR A 10 14.838 10.402 1.589 1.00 72.41 H new ATOM 0 HB2 TYR A 10 12.844 9.020 1.108 1.00 25.42 H new ATOM 0 HB3 TYR A 10 13.368 7.829 2.283 1.00 25.42 H new ATOM 0 HD1 TYR A 10 12.476 11.459 2.022 1.00 72.52 H new ATOM 0 HD2 TYR A 10 12.638 8.007 4.513 1.00 12.12 H new ATOM 0 HE1 TYR A 10 11.285 12.681 3.788 1.00 51.21 H new ATOM 0 HE2 TYR A 10 11.440 9.222 6.278 1.00 61.43 H new ATOM 0 HH TYR A 10 10.496 11.119 6.903 1.00 73.44 H new ATOM 154 N ARG A 11 16.524 8.233 3.191 1.00 51.35 N ATOM 155 CA ARG A 11 17.328 7.973 4.379 1.00 63.33 C ATOM 156 C ARG A 11 18.817 8.084 4.063 1.00 1.32 C ATOM 157 O ARG A 11 19.662 7.902 4.938 1.00 44.11 O ATOM 158 CB ARG A 11 17.016 6.584 4.938 1.00 53.45 C ATOM 159 CG ARG A 11 16.791 6.568 6.441 1.00 52.13 C ATOM 160 CD ARG A 11 16.468 5.168 6.941 1.00 63.34 C ATOM 161 NE ARG A 11 17.162 4.859 8.188 1.00 41.52 N ATOM 162 CZ ARG A 11 16.882 5.442 9.349 1.00 31.41 C ATOM 163 NH1 ARG A 11 15.928 6.360 9.421 1.00 41.22 N1+ ATOM 164 NH2 ARG A 11 17.558 5.107 10.440 1.00 54.13 N ATOM 0 H ARG A 11 16.738 7.630 2.397 1.00 51.35 H new ATOM 0 HA ARG A 11 17.077 8.723 5.129 1.00 63.33 H new ATOM 0 HB2 ARG A 11 16.127 6.193 4.442 1.00 53.45 H new ATOM 0 HB3 ARG A 11 17.838 5.911 4.695 1.00 53.45 H new ATOM 0 HG2 ARG A 11 17.682 6.940 6.947 1.00 52.13 H new ATOM 0 HG3 ARG A 11 15.974 7.244 6.695 1.00 52.13 H new ATOM 0 HD2 ARG A 11 15.392 5.076 7.092 1.00 63.34 H new ATOM 0 HD3 ARG A 11 16.746 4.438 6.181 1.00 63.34 H new ATOM 0 HE ARG A 11 17.902 4.157 8.167 1.00 41.52 H new ATOM 0 HH11 ARG A 11 15.407 6.621 8.584 1.00 41.22 H new ATOM 0 HH12 ARG A 11 15.715 6.806 10.314 1.00 41.22 H new ATOM 0 HH21 ARG A 11 18.293 4.402 10.388 1.00 54.13 H new ATOM 0 HH22 ARG A 11 17.343 5.555 11.331 1.00 54.13 H new ATOM 178 N ASN A 12 19.129 8.384 2.807 1.00 71.41 N ATOM 179 CA ASN A 12 20.515 8.519 2.375 1.00 4.45 C ATOM 180 C ASN A 12 20.669 9.676 1.392 1.00 12.30 C ATOM 181 O ASN A 12 21.584 9.650 0.570 1.00 31.22 O ATOM 182 CB ASN A 12 20.998 7.218 1.729 1.00 53.30 C ATOM 183 CG ASN A 12 22.412 6.858 2.142 1.00 24.40 C ATOM 184 OD1 ASN A 12 23.335 7.661 2.004 1.00 23.44 O ATOM 185 ND2 ASN A 12 22.588 5.645 2.653 1.00 15.33 N ATOM 0 H ASN A 12 18.441 8.538 2.070 1.00 71.41 H new ATOM 0 HA ASN A 12 21.125 8.729 3.254 1.00 4.45 H new ATOM 0 HB2 ASN A 12 20.324 6.407 2.005 1.00 53.30 H new ATOM 0 HB3 ASN A 12 20.953 7.315 0.644 1.00 53.30 H new ATOM 0 HD21 ASN A 12 23.517 5.346 2.949 1.00 15.33 H new ATOM 0 HD22 ASN A 12 21.794 5.012 2.749 1.00 15.33 H new HETATM 192 C MK8 A 13 19.138 12.992 1.296 1.00 74.23 C HETATM 193 N MK8 A 13 19.783 10.654 1.498 1.00 53.53 N HETATM 194 O MK8 A 13 19.581 14.118 1.526 1.00 22.31 O HETATM 195 CA MK8 A 13 19.859 11.880 0.539 1.00 43.22 C HETATM 196 CB MK8 A 13 19.192 11.597 -0.836 1.00 63.21 C HETATM 197 CD MK8 A 13 21.115 10.530 -2.217 1.00 71.31 C HETATM 198 CE MK8 A 13 21.073 10.074 -3.680 1.00 73.12 C HETATM 199 CG MK8 A 13 20.170 11.721 -2.031 1.00 33.31 C HETATM 200 CB1 MK8 A 13 21.319 12.317 0.321 1.00 61.42 C HETATM 0 HB1B MK8 A 13 21.340 13.240 -0.259 1.00 61.42 H new HETATM 0 HB1A MK8 A 13 21.797 12.484 1.286 1.00 61.42 H new HETATM 0 HN MK8 A 13 19.317 10.741 2.401 1.00 53.53 H new HETATM 0 HGA MK8 A 13 19.590 11.852 -2.944 1.00 33.31 H new HETATM 0 HG MK8 A 13 20.767 12.623 -1.901 1.00 33.31 H new HETATM 0 HEB MK8 A 13 20.057 9.777 -3.940 1.00 73.12 H new HETATM 0 HEA MK8 A 13 21.388 10.894 -4.326 1.00 73.12 H new HETATM 0 HE MK8 A 13 21.745 9.226 -3.816 1.00 73.12 H new HETATM 0 HDA MK8 A 13 20.821 9.711 -1.560 1.00 71.31 H new HETATM 0 HD MK8 A 13 22.131 10.811 -1.941 1.00 71.31 H new HETATM 0 HBA MK8 A 13 18.768 10.593 -0.826 1.00 63.21 H new HETATM 0 HB1 MK8 A 13 21.856 11.537 -0.219 1.00 61.42 H new HETATM 0 HB MK8 A 13 18.364 12.291 -0.980 1.00 63.21 H new ATOM 212 N TYR A 14 17.935 12.593 1.693 1.00 55.20 N ATOM 213 CA TYR A 14 17.044 13.475 2.437 1.00 60.40 C ATOM 214 C TYR A 14 17.495 13.608 3.888 1.00 64.30 C ATOM 215 O TYR A 14 17.123 14.553 4.584 1.00 13.10 O ATOM 216 CB TYR A 14 15.609 12.949 2.384 1.00 14.01 C ATOM 217 CG TYR A 14 14.578 14.025 2.127 1.00 41.03 C ATOM 218 CD1 TYR A 14 14.578 14.745 0.939 1.00 52.21 C ATOM 219 CD2 TYR A 14 13.605 14.322 3.074 1.00 61.33 C ATOM 220 CE1 TYR A 14 13.639 15.729 0.701 1.00 54.41 C ATOM 221 CE2 TYR A 14 12.661 15.304 2.843 1.00 74.34 C ATOM 222 CZ TYR A 14 12.682 16.005 1.656 1.00 25.14 C ATOM 223 OH TYR A 14 11.744 16.985 1.423 1.00 44.30 O ATOM 0 H TYR A 14 17.554 11.664 1.512 1.00 55.20 H new ATOM 0 HA TYR A 14 17.080 14.460 1.972 1.00 60.40 H new ATOM 0 HB2 TYR A 14 15.537 12.194 1.601 1.00 14.01 H new ATOM 0 HB3 TYR A 14 15.378 12.454 3.327 1.00 14.01 H new ATOM 0 HD1 TYR A 14 15.325 14.532 0.189 1.00 52.21 H new ATOM 0 HD2 TYR A 14 13.587 13.776 4.006 1.00 61.33 H new ATOM 0 HE1 TYR A 14 13.654 16.280 -0.228 1.00 54.41 H new ATOM 0 HE2 TYR A 14 11.910 15.521 3.588 1.00 74.34 H new ATOM 0 HH TYR A 14 11.143 17.053 2.194 1.00 44.30 H new ATOM 233 N THR A 15 18.302 12.652 4.340 1.00 1.21 N ATOM 234 CA THR A 15 18.805 12.660 5.708 1.00 54.32 C ATOM 235 C THR A 15 20.150 13.372 5.795 1.00 44.11 C ATOM 236 O THR A 15 20.545 13.844 6.860 1.00 53.11 O ATOM 237 CB THR A 15 18.958 11.229 6.258 1.00 53.12 C ATOM 238 OG1 THR A 15 17.683 10.579 6.291 1.00 35.51 O ATOM 239 CG2 THR A 15 19.560 11.248 7.655 1.00 72.31 C ATOM 0 H THR A 15 18.621 11.863 3.778 1.00 1.21 H new ATOM 0 HA THR A 15 18.073 13.197 6.311 1.00 54.32 H new ATOM 0 HB THR A 15 19.629 10.679 5.598 1.00 53.12 H new ATOM 0 HG1 THR A 15 17.718 9.822 6.913 1.00 35.51 H new ATOM 0 HG21 THR A 15 19.658 10.227 8.023 1.00 72.31 H new ATOM 0 HG22 THR A 15 20.543 11.718 7.621 1.00 72.31 H new ATOM 0 HG23 THR A 15 18.910 11.813 8.323 1.00 72.31 H new ATOM 247 N MET A 16 20.849 13.447 4.667 1.00 71.45 N ATOM 248 CA MET A 16 22.150 14.104 4.616 1.00 44.15 C ATOM 249 C MET A 16 21.993 15.604 4.390 1.00 22.24 C ATOM 250 O MET A 16 22.864 16.392 4.759 1.00 32.53 O ATOM 251 CB MET A 16 23.010 13.496 3.507 1.00 44.42 C ATOM 252 CG MET A 16 24.499 13.741 3.688 1.00 75.13 C ATOM 253 SD MET A 16 25.399 13.739 2.125 1.00 30.21 S ATOM 254 CE MET A 16 27.080 13.960 2.702 1.00 45.23 C ATOM 0 H MET A 16 20.536 13.061 3.776 1.00 71.45 H new ATOM 0 HA MET A 16 22.645 13.949 5.575 1.00 44.15 H new ATOM 0 HB2 MET A 16 22.829 12.422 3.466 1.00 44.42 H new ATOM 0 HB3 MET A 16 22.696 13.909 2.548 1.00 44.42 H new ATOM 0 HG2 MET A 16 24.648 14.699 4.187 1.00 75.13 H new ATOM 0 HG3 MET A 16 24.913 12.973 4.342 1.00 75.13 H new ATOM 0 HE1 MET A 16 27.758 13.979 1.849 1.00 45.23 H new ATOM 0 HE2 MET A 16 27.157 14.900 3.248 1.00 45.23 H new ATOM 0 HE3 MET A 16 27.350 13.135 3.361 1.00 45.23 H new ATOM 264 N VAL A 17 20.878 15.992 3.780 1.00 10.14 N ATOM 265 CA VAL A 17 20.607 17.398 3.505 1.00 20.15 C ATOM 266 C VAL A 17 20.116 18.118 4.756 1.00 65.23 C ATOM 267 O VAL A 17 20.484 19.266 5.009 1.00 73.41 O ATOM 268 CB VAL A 17 19.558 17.560 2.388 1.00 64.22 C ATOM 269 CG1 VAL A 17 19.217 19.028 2.184 1.00 21.33 C ATOM 270 CG2 VAL A 17 20.057 16.934 1.095 1.00 4.15 C ATOM 0 H VAL A 17 20.148 15.353 3.467 1.00 10.14 H new ATOM 0 HA VAL A 17 21.547 17.843 3.178 1.00 20.15 H new ATOM 0 HB VAL A 17 18.648 17.040 2.689 1.00 64.22 H new ATOM 0 HG11 VAL A 17 18.475 19.122 1.391 1.00 21.33 H new ATOM 0 HG12 VAL A 17 18.814 19.440 3.109 1.00 21.33 H new ATOM 0 HG13 VAL A 17 20.117 19.575 1.905 1.00 21.33 H new ATOM 0 HG21 VAL A 17 19.304 17.057 0.317 1.00 4.15 H new ATOM 0 HG22 VAL A 17 20.981 17.423 0.787 1.00 4.15 H new ATOM 0 HG23 VAL A 17 20.244 15.872 1.254 1.00 4.15 H new ATOM 280 N LEU A 18 19.284 17.437 5.536 1.00 4.52 N ATOM 281 CA LEU A 18 18.743 18.011 6.763 1.00 41.03 C ATOM 282 C LEU A 18 19.803 18.054 7.858 1.00 50.02 C ATOM 283 O LEU A 18 19.784 18.932 8.722 1.00 24.12 O ATOM 284 CB LEU A 18 17.535 17.202 7.238 1.00 31.12 C ATOM 285 CG LEU A 18 17.845 15.960 8.074 1.00 73.10 C ATOM 286 CD1 LEU A 18 17.893 16.311 9.553 1.00 11.04 C ATOM 287 CD2 LEU A 18 16.814 14.871 7.815 1.00 32.11 C ATOM 0 H LEU A 18 18.969 16.487 5.341 1.00 4.52 H new ATOM 0 HA LEU A 18 18.427 19.032 6.549 1.00 41.03 H new ATOM 0 HB2 LEU A 18 16.891 17.858 7.824 1.00 31.12 H new ATOM 0 HB3 LEU A 18 16.963 16.893 6.363 1.00 31.12 H new ATOM 0 HG LEU A 18 18.824 15.582 7.779 1.00 73.10 H new ATOM 0 HD11 LEU A 18 18.115 15.415 10.133 1.00 11.04 H new ATOM 0 HD12 LEU A 18 18.670 17.056 9.725 1.00 11.04 H new ATOM 0 HD13 LEU A 18 16.929 16.714 9.863 1.00 11.04 H new ATOM 0 HD21 LEU A 18 17.051 13.995 8.419 1.00 32.11 H new ATOM 0 HD22 LEU A 18 15.823 15.238 8.081 1.00 32.11 H new ATOM 0 HD23 LEU A 18 16.829 14.599 6.760 1.00 32.11 H new ATOM 299 N HIS A 19 20.729 17.101 7.816 1.00 44.42 N ATOM 300 CA HIS A 19 21.800 17.032 8.804 1.00 25.20 C ATOM 301 C HIS A 19 22.813 18.152 8.586 1.00 24.21 C ATOM 302 O HIS A 19 23.111 18.921 9.501 1.00 35.45 O ATOM 303 CB HIS A 19 22.500 15.674 8.734 1.00 24.15 C ATOM 304 CG HIS A 19 23.823 15.646 9.434 1.00 62.05 C ATOM 305 ND1 HIS A 19 24.988 16.111 8.862 1.00 40.34 N ATOM 306 CD2 HIS A 19 24.162 15.205 10.668 1.00 65.14 C ATOM 307 CE1 HIS A 19 25.987 15.957 9.713 1.00 32.12 C ATOM 308 NE2 HIS A 19 25.512 15.409 10.817 1.00 33.43 N ATOM 0 H HIS A 19 20.759 16.366 7.109 1.00 44.42 H new ATOM 0 HA HIS A 19 21.358 17.154 9.793 1.00 25.20 H new ATOM 0 HB2 HIS A 19 21.850 14.916 9.172 1.00 24.15 H new ATOM 0 HB3 HIS A 19 22.646 15.403 7.688 1.00 24.15 H new ATOM 0 HD2 HIS A 19 23.495 14.773 11.399 1.00 65.14 H new ATOM 0 HE1 HIS A 19 27.016 16.232 9.536 1.00 32.12 H new ATOM 0 HE2 HIS A 19 26.059 15.175 11.646 1.00 33.43 H new ATOM 316 N LYS A 20 23.341 18.238 7.370 1.00 42.41 N ATOM 317 CA LYS A 20 24.320 19.263 7.031 1.00 10.32 C ATOM 318 C LYS A 20 23.672 20.643 6.993 1.00 42.20 C ATOM 319 O LYS A 20 22.692 20.899 7.693 1.00 11.34 O ATOM 320 CB LYS A 20 24.966 18.954 5.679 1.00 1.54 C ATOM 321 CG LYS A 20 25.812 20.091 5.134 1.00 31.54 C ATOM 322 CD LYS A 20 25.182 20.712 3.898 1.00 5.02 C ATOM 323 CE LYS A 20 24.377 21.954 4.246 1.00 70.12 C ATOM 324 NZ LYS A 20 24.396 22.955 3.143 1.00 44.12 N1+ ATOM 0 H LYS A 20 23.107 17.609 6.602 1.00 42.41 H new ATOM 0 HA LYS A 20 25.090 19.263 7.803 1.00 10.32 H new ATOM 0 HB2 LYS A 20 25.588 18.065 5.778 1.00 1.54 H new ATOM 0 HB3 LYS A 20 24.184 18.717 4.958 1.00 1.54 H new ATOM 0 HG2 LYS A 20 25.936 20.854 5.902 1.00 31.54 H new ATOM 0 HG3 LYS A 20 26.807 19.720 4.889 1.00 31.54 H new ATOM 0 HD2 LYS A 20 25.962 20.972 3.182 1.00 5.02 H new ATOM 0 HD3 LYS A 20 24.534 19.982 3.413 1.00 5.02 H new ATOM 0 HE2 LYS A 20 23.347 21.670 4.461 1.00 70.12 H new ATOM 0 HE3 LYS A 20 24.780 22.405 5.153 1.00 70.12 H new ATOM 0 HZ1 LYS A 20 23.836 23.787 3.419 1.00 44.12 H new ATOM 0 HZ2 LYS A 20 25.377 23.245 2.954 1.00 44.12 H new ATOM 0 HZ3 LYS A 20 23.988 22.533 2.284 1.00 44.12 H new TER 338 LYS A 20