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= -0.137 K(o=-0.14,f=-1.2) USER MOD Single : A 1 ASN N :NH3+ 162:sc= 0.00628 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -45:sc= 0.0362 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 79:sc= 0.696 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+ -176:sc= -3.3! (180deg=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 2.491 -1.926 -1.076 1.00 33.34 N ATOM 2 CA ASN A 1 3.209 -0.658 -1.021 1.00 44.54 C ATOM 3 C ASN A 1 2.574 0.367 -1.957 1.00 1.15 C ATOM 4 O ASN A 1 1.900 0.008 -2.922 1.00 22.41 O ATOM 5 CB ASN A 1 4.679 -0.863 -1.393 1.00 22.43 C ATOM 6 CG ASN A 1 5.622 -0.393 -0.303 1.00 61.13 C ATOM 7 OD1 ASN A 1 5.290 0.500 0.478 1.00 52.01 O ATOM 8 ND2 ASN A 1 6.805 -0.992 -0.245 1.00 32.34 N ATOM 0 H1 ASN A 1 3.091 -2.682 -0.688 1.00 33.34 H new ATOM 0 H2 ASN A 1 1.618 -1.855 -0.515 1.00 33.34 H new ATOM 0 H3 ASN A 1 2.251 -2.147 -2.064 1.00 33.34 H new ATOM 0 HA ASN A 1 3.149 -0.279 -0.001 1.00 44.54 H new ATOM 0 HB2 ASN A 1 4.857 -1.920 -1.592 1.00 22.43 H new ATOM 0 HB3 ASN A 1 4.896 -0.324 -2.315 1.00 22.43 H new ATOM 0 HD21 ASN A 1 7.481 -0.717 0.467 1.00 32.34 H new ATOM 0 HD22 ASN A 1 7.038 -1.727 -0.913 1.00 32.34 H new ATOM 15 N SER A 2 2.797 1.645 -1.664 1.00 23.20 N ATOM 16 CA SER A 2 2.244 2.722 -2.477 1.00 22.22 C ATOM 17 C SER A 2 2.848 2.710 -3.878 1.00 14.23 C ATOM 18 O SER A 2 2.135 2.578 -4.872 1.00 21.12 O ATOM 19 CB SER A 2 2.501 4.075 -1.810 1.00 22.14 C ATOM 20 OG SER A 2 1.370 4.921 -1.922 1.00 62.13 O ATOM 0 H SER A 2 3.356 1.959 -0.871 1.00 23.20 H new ATOM 0 HA SER A 2 1.169 2.565 -2.563 1.00 22.22 H new ATOM 0 HB2 SER A 2 2.744 3.925 -0.758 1.00 22.14 H new ATOM 0 HB3 SER A 2 3.364 4.554 -2.272 1.00 22.14 H new ATOM 0 HG SER A 2 1.559 5.779 -1.487 1.00 62.13 H new ATOM 26 N GLY A 3 4.169 2.849 -3.948 1.00 42.12 N ATOM 27 CA GLY A 3 4.847 2.852 -5.231 1.00 33.22 C ATOM 28 C GLY A 3 5.994 3.842 -5.278 1.00 65.24 C ATOM 29 O GLY A 3 6.048 4.700 -6.161 1.00 10.54 O ATOM 0 H GLY A 3 4.781 2.959 -3.139 1.00 42.12 H new ATOM 0 HA2 GLY A 3 5.226 1.852 -5.441 1.00 33.22 H new ATOM 0 HA3 GLY A 3 4.131 3.093 -6.016 1.00 33.22 H new ATOM 33 N LEU A 4 6.912 3.727 -4.325 1.00 32.45 N ATOM 34 CA LEU A 4 8.063 4.621 -4.260 1.00 32.11 C ATOM 35 C LEU A 4 9.282 3.989 -4.926 1.00 74.23 C ATOM 36 O LEU A 4 10.033 4.661 -5.633 1.00 0.14 O ATOM 37 CB LEU A 4 8.385 4.965 -2.804 1.00 43.21 C ATOM 38 CG LEU A 4 8.418 3.789 -1.828 1.00 63.14 C ATOM 39 CD1 LEU A 4 9.764 3.719 -1.122 1.00 73.11 C ATOM 40 CD2 LEU A 4 7.288 3.904 -0.815 1.00 62.31 C ATOM 0 H LEU A 4 6.882 3.024 -3.587 1.00 32.45 H new ATOM 0 HA LEU A 4 7.812 5.536 -4.797 1.00 32.11 H new ATOM 0 HB2 LEU A 4 9.354 5.462 -2.775 1.00 43.21 H new ATOM 0 HB3 LEU A 4 7.647 5.685 -2.450 1.00 43.21 H new ATOM 0 HG LEU A 4 8.279 2.868 -2.394 1.00 63.14 H new ATOM 0 HD11 LEU A 4 9.769 2.876 -0.431 1.00 73.11 H new ATOM 0 HD12 LEU A 4 10.556 3.588 -1.860 1.00 73.11 H new ATOM 0 HD13 LEU A 4 9.933 4.643 -0.568 1.00 73.11 H new ATOM 0 HD21 LEU A 4 7.327 3.058 -0.128 1.00 62.31 H new ATOM 0 HD22 LEU A 4 7.396 4.832 -0.254 1.00 62.31 H new ATOM 0 HD23 LEU A 4 6.331 3.904 -1.336 1.00 62.31 H new ATOM 52 N SER A 5 9.470 2.694 -4.697 1.00 50.53 N ATOM 53 CA SER A 5 10.597 1.971 -5.274 1.00 51.42 C ATOM 54 C SER A 5 10.234 1.397 -6.639 1.00 11.04 C ATOM 55 O SER A 5 11.036 0.707 -7.269 1.00 35.33 O ATOM 56 CB SER A 5 11.042 0.846 -4.337 1.00 4.40 C ATOM 57 OG SER A 5 12.388 0.477 -4.586 1.00 13.14 O ATOM 0 H SER A 5 8.856 2.123 -4.116 1.00 50.53 H new ATOM 0 HA SER A 5 11.420 2.674 -5.403 1.00 51.42 H new ATOM 0 HB2 SER A 5 10.936 1.168 -3.301 1.00 4.40 H new ATOM 0 HB3 SER A 5 10.394 -0.020 -4.470 1.00 4.40 H new ATOM 0 HG SER A 5 12.530 0.391 -5.552 1.00 13.14 H new ATOM 63 N PHE A 6 9.018 1.687 -7.092 1.00 64.01 N ATOM 64 CA PHE A 6 8.546 1.200 -8.382 1.00 61.33 C ATOM 65 C PHE A 6 8.222 2.362 -9.317 1.00 3.20 C ATOM 66 O PHE A 6 7.841 2.157 -10.469 1.00 41.31 O ATOM 67 CB PHE A 6 7.309 0.319 -8.197 1.00 12.41 C ATOM 68 CG PHE A 6 7.559 -1.134 -8.487 1.00 10.04 C ATOM 69 CD1 PHE A 6 8.607 -1.805 -7.879 1.00 50.42 C ATOM 70 CD2 PHE A 6 6.745 -1.827 -9.368 1.00 13.04 C ATOM 71 CE1 PHE A 6 8.839 -3.142 -8.143 1.00 0.33 C ATOM 72 CE2 PHE A 6 6.972 -3.164 -9.636 1.00 33.34 C ATOM 73 CZ PHE A 6 8.021 -3.822 -9.024 1.00 74.13 C ATOM 0 H PHE A 6 8.342 2.257 -6.584 1.00 64.01 H new ATOM 0 HA PHE A 6 9.342 0.606 -8.831 1.00 61.33 H new ATOM 0 HB2 PHE A 6 6.950 0.420 -7.173 1.00 12.41 H new ATOM 0 HB3 PHE A 6 6.515 0.680 -8.850 1.00 12.41 H new ATOM 0 HD1 PHE A 6 9.251 -1.278 -7.191 1.00 50.42 H new ATOM 0 HD2 PHE A 6 5.924 -1.317 -9.851 1.00 13.04 H new ATOM 0 HE1 PHE A 6 9.659 -3.654 -7.661 1.00 0.33 H new ATOM 0 HE2 PHE A 6 6.329 -3.694 -10.324 1.00 33.34 H new ATOM 0 HZ PHE A 6 8.201 -4.866 -9.234 1.00 74.13 H new ATOM 83 N GLU A 7 8.375 3.581 -8.811 1.00 45.15 N ATOM 84 CA GLU A 7 8.097 4.776 -9.599 1.00 5.35 C ATOM 85 C GLU A 7 9.391 5.485 -9.988 1.00 32.24 C ATOM 86 O GLU A 7 9.443 6.106 -11.049 1.00 42.33 O ATOM 87 CB GLU A 7 7.194 5.732 -8.817 1.00 32.53 C ATOM 88 CG GLU A 7 7.911 6.465 -7.696 1.00 61.23 C ATOM 89 CD GLU A 7 8.575 7.745 -8.166 1.00 32.34 C ATOM 90 OE1 GLU A 7 8.427 8.085 -9.359 1.00 45.43 O ATOM 91 OE2 GLU A 7 9.242 8.405 -7.343 1.00 61.44 O1- ATOM 0 H GLU A 7 8.690 3.767 -7.859 1.00 45.15 H new ATOM 0 HA GLU A 7 7.584 4.467 -10.510 1.00 5.35 H new ATOM 0 HB2 GLU A 7 6.770 6.463 -9.505 1.00 32.53 H new ATOM 0 HB3 GLU A 7 6.360 5.169 -8.397 1.00 32.53 H new ATOM 0 HG2 GLU A 7 7.198 6.699 -6.906 1.00 61.23 H new ATOM 0 HG3 GLU A 7 8.664 5.808 -7.261 1.00 61.23 H new HETATM 98 C MK8 A 8 12.556 5.002 -10.187 1.00 11.44 C HETATM 99 N MK8 A 8 10.396 5.378 -9.131 1.00 62.22 N HETATM 100 O MK8 A 8 13.630 5.172 -10.765 1.00 24.53 O HETATM 101 CA MK8 A 8 11.758 6.068 -9.440 1.00 30.32 C HETATM 102 CB MK8 A 8 12.490 6.534 -8.151 1.00 20.34 C HETATM 103 CD MK8 A 8 13.500 8.839 -7.511 1.00 10.42 C HETATM 104 CE MK8 A 8 14.192 9.192 -8.833 1.00 24.32 C HETATM 105 CG MK8 A 8 12.238 8.023 -7.804 1.00 30.31 C HETATM 106 CB1 MK8 A 8 11.564 7.269 -10.383 1.00 43.03 C HETATM 0 HB1B MK8 A 8 12.537 7.664 -10.674 1.00 43.03 H new HETATM 0 HB1A MK8 A 8 11.022 6.949 -11.273 1.00 43.03 H new HETATM 0 HGA MK8 A 8 11.706 8.489 -8.633 1.00 30.31 H new HETATM 0 HG MK8 A 8 11.581 8.072 -6.936 1.00 30.31 H new HETATM 0 HEB MK8 A 8 14.463 8.276 -9.358 1.00 24.32 H new HETATM 0 HEA MK8 A 8 13.514 9.778 -9.453 1.00 24.32 H new HETATM 0 HE MK8 A 8 15.091 9.773 -8.629 1.00 24.32 H new HETATM 0 HDA MK8 A 8 14.176 8.269 -6.874 1.00 10.42 H new HETATM 0 HD MK8 A 8 13.241 9.748 -6.968 1.00 10.42 H new HETATM 0 HBA MK8 A 8 12.167 5.914 -7.315 1.00 20.34 H new HETATM 0 HB1 MK8 A 8 10.995 8.045 -9.871 1.00 43.03 H new HETATM 0 HB MK8 A 8 13.561 6.373 -8.272 1.00 20.34 H new ATOM 118 N LEU A 9 11.937 3.828 -10.141 1.00 41.22 N ATOM 119 CA LEU A 9 12.496 2.643 -10.782 1.00 33.02 C ATOM 120 C LEU A 9 12.057 2.554 -12.240 1.00 64.03 C ATOM 121 O LEU A 9 12.498 1.673 -12.978 1.00 4.54 O ATOM 122 CB LEU A 9 12.067 1.381 -10.030 1.00 73.34 C ATOM 123 CG LEU A 9 12.737 0.079 -10.467 1.00 72.30 C ATOM 124 CD1 LEU A 9 13.693 -0.416 -9.392 1.00 3.40 C ATOM 125 CD2 LEU A 9 11.691 -0.981 -10.781 1.00 22.44 C ATOM 0 H LEU A 9 11.048 3.671 -9.667 1.00 41.22 H new ATOM 0 HA LEU A 9 13.583 2.724 -10.753 1.00 33.02 H new ATOM 0 HB2 LEU A 9 12.265 1.530 -8.969 1.00 73.34 H new ATOM 0 HB3 LEU A 9 10.989 1.266 -10.140 1.00 73.34 H new ATOM 0 HG LEU A 9 13.310 0.275 -11.373 1.00 72.30 H new ATOM 0 HD11 LEU A 9 14.161 -1.344 -9.721 1.00 3.40 H new ATOM 0 HD12 LEU A 9 14.462 0.336 -9.215 1.00 3.40 H new ATOM 0 HD13 LEU A 9 13.142 -0.595 -8.469 1.00 3.40 H new ATOM 0 HD21 LEU A 9 12.187 -1.901 -11.090 1.00 22.44 H new ATOM 0 HD22 LEU A 9 11.090 -1.174 -9.892 1.00 22.44 H new ATOM 0 HD23 LEU A 9 11.046 -0.628 -11.586 1.00 22.44 H new ATOM 137 N TYR A 10 11.189 3.472 -12.648 1.00 22.31 N ATOM 138 CA TYR A 10 10.690 3.498 -14.018 1.00 55.32 C ATOM 139 C TYR A 10 10.911 4.867 -14.652 1.00 11.10 C ATOM 140 O TYR A 10 10.871 5.011 -15.874 1.00 52.53 O ATOM 141 CB TYR A 10 9.203 3.143 -14.048 1.00 43.31 C ATOM 142 CG TYR A 10 8.715 2.693 -15.406 1.00 12.41 C ATOM 143 CD1 TYR A 10 9.186 1.519 -15.981 1.00 64.43 C ATOM 144 CD2 TYR A 10 7.784 3.442 -16.115 1.00 30.34 C ATOM 145 CE1 TYR A 10 8.744 1.104 -17.223 1.00 12.11 C ATOM 146 CE2 TYR A 10 7.335 3.034 -17.356 1.00 2.40 C ATOM 147 CZ TYR A 10 7.818 1.865 -17.906 1.00 55.12 C ATOM 148 OH TYR A 10 7.374 1.456 -19.143 1.00 62.03 O ATOM 0 H TYR A 10 10.816 4.209 -12.049 1.00 22.31 H new ATOM 0 HA TYR A 10 11.245 2.757 -14.594 1.00 55.32 H new ATOM 0 HB2 TYR A 10 9.012 2.352 -13.322 1.00 43.31 H new ATOM 0 HB3 TYR A 10 8.624 4.011 -13.733 1.00 43.31 H new ATOM 0 HD1 TYR A 10 9.910 0.920 -15.448 1.00 64.43 H new ATOM 0 HD2 TYR A 10 7.405 4.359 -15.689 1.00 30.34 H new ATOM 0 HE1 TYR A 10 9.121 0.189 -17.656 1.00 12.11 H new ATOM 0 HE2 TYR A 10 6.610 3.627 -17.893 1.00 2.40 H new ATOM 0 HH TYR A 10 6.724 2.103 -19.488 1.00 62.03 H new ATOM 158 N ARG A 11 11.145 5.871 -13.813 1.00 51.14 N ATOM 159 CA ARG A 11 11.372 7.229 -14.290 1.00 2.03 C ATOM 160 C ARG A 11 12.846 7.607 -14.176 1.00 11.24 C ATOM 161 O ARG A 11 13.358 8.306 -15.049 1.00 52.32 O ATOM 162 CB ARG A 11 10.517 8.220 -13.497 1.00 12.05 C ATOM 163 CG ARG A 11 9.714 9.168 -14.373 1.00 70.22 C ATOM 164 CD ARG A 11 10.276 10.581 -14.326 1.00 35.12 C ATOM 165 NE ARG A 11 10.178 11.252 -15.620 1.00 62.10 N ATOM 166 CZ ARG A 11 10.639 12.476 -15.849 1.00 1.24 C ATOM 167 NH1 ARG A 11 11.226 13.160 -14.876 1.00 31.00 N1+ ATOM 168 NH2 ARG A 11 10.513 13.019 -17.053 1.00 52.13 N ATOM 0 H ARG A 11 11.182 5.769 -12.799 1.00 51.14 H new ATOM 0 HA ARG A 11 11.085 7.271 -15.341 1.00 2.03 H new ATOM 0 HB2 ARG A 11 9.833 7.665 -12.855 1.00 12.05 H new ATOM 0 HB3 ARG A 11 11.165 8.804 -12.843 1.00 12.05 H new ATOM 0 HG2 ARG A 11 9.719 8.807 -15.402 1.00 70.22 H new ATOM 0 HG3 ARG A 11 8.675 9.177 -14.044 1.00 70.22 H new ATOM 0 HD2 ARG A 11 9.738 11.160 -13.576 1.00 35.12 H new ATOM 0 HD3 ARG A 11 11.320 10.546 -14.014 1.00 35.12 H new ATOM 0 HE ARG A 11 9.731 10.753 -16.389 1.00 62.10 H new ATOM 0 HH11 ARG A 11 11.324 12.746 -13.949 1.00 31.00 H new ATOM 0 HH12 ARG A 11 11.579 14.100 -15.055 1.00 31.00 H new ATOM 0 HH21 ARG A 11 10.062 12.496 -17.804 1.00 52.13 H new ATOM 0 HH22 ARG A 11 10.867 13.959 -17.228 1.00 52.13 H new HETATM 182 C MK8 A 12 15.710 6.631 -13.961 1.00 43.31 C HETATM 183 N MK8 A 12 13.487 7.143 -13.113 1.00 23.11 N HETATM 184 O MK8 A 12 16.789 6.894 -14.491 1.00 1.10 O HETATM 185 CA MK8 A 12 14.996 7.476 -12.909 1.00 23.24 C HETATM 186 CB MK8 A 12 15.486 7.140 -11.474 1.00 15.20 C HETATM 187 CD MK8 A 12 16.805 8.075 -9.442 1.00 65.22 C HETATM 188 CE MK8 A 12 16.336 9.403 -8.834 1.00 62.22 C HETATM 189 CG MK8 A 12 16.582 8.106 -10.956 1.00 43.43 C HETATM 190 CB1 MK8 A 12 15.277 8.959 -13.215 1.00 24.01 C HETATM 0 HB1B MK8 A 12 16.351 9.141 -13.177 1.00 24.01 H new HETATM 0 HB1A MK8 A 12 14.903 9.203 -14.209 1.00 24.01 H new HETATM 0 HGA MK8 A 12 17.522 7.865 -11.452 1.00 43.43 H new HETATM 0 HG MK8 A 12 16.318 9.122 -11.249 1.00 43.43 H new HETATM 0 HEB MK8 A 12 16.905 10.224 -9.270 1.00 62.22 H new HETATM 0 HEA MK8 A 12 15.276 9.545 -9.044 1.00 62.22 H new HETATM 0 HE MK8 A 12 16.493 9.385 -7.756 1.00 62.22 H new HETATM 0 HDA MK8 A 12 17.860 7.913 -9.221 1.00 65.22 H new HETATM 0 HD MK8 A 12 16.256 7.245 -8.999 1.00 65.22 H new HETATM 0 HBA MK8 A 12 14.636 7.167 -10.792 1.00 15.20 H new HETATM 0 HB1 MK8 A 12 14.776 9.584 -12.476 1.00 24.01 H new HETATM 0 HB MK8 A 12 15.874 6.121 -11.460 1.00 15.20 H new ATOM 202 N ALA A 13 15.009 5.540 -14.250 1.00 63.10 N ATOM 203 CA ALA A 13 15.477 4.568 -15.230 1.00 71.44 C ATOM 204 C ALA A 13 15.335 5.108 -16.649 1.00 45.52 C ATOM 205 O ALA A 13 16.320 5.235 -17.377 1.00 13.03 O ATOM 206 CB ALA A 13 14.715 3.260 -15.082 1.00 52.42 C ATOM 0 H ALA A 13 14.114 5.307 -13.819 1.00 63.10 H new ATOM 0 HA ALA A 13 16.535 4.382 -15.044 1.00 71.44 H new ATOM 0 HB1 ALA A 13 15.075 2.544 -15.820 1.00 52.42 H new ATOM 0 HB2 ALA A 13 14.872 2.859 -14.081 1.00 52.42 H new ATOM 0 HB3 ALA A 13 13.651 3.439 -15.239 1.00 52.42 H new ATOM 212 N TYR A 14 14.104 5.422 -17.037 1.00 40.12 N ATOM 213 CA TYR A 14 13.832 5.945 -18.371 1.00 1.43 C ATOM 214 C TYR A 14 14.731 7.138 -18.682 1.00 5.12 C ATOM 215 O TYR A 14 15.018 7.430 -19.843 1.00 14.41 O ATOM 216 CB TYR A 14 12.363 6.354 -18.492 1.00 3.20 C ATOM 217 CG TYR A 14 11.599 5.563 -19.530 1.00 72.12 C ATOM 218 CD1 TYR A 14 11.365 4.203 -19.362 1.00 62.14 C ATOM 219 CD2 TYR A 14 11.109 6.175 -20.677 1.00 14.44 C ATOM 220 CE1 TYR A 14 10.668 3.477 -20.308 1.00 61.00 C ATOM 221 CE2 TYR A 14 10.409 5.457 -21.627 1.00 1.53 C ATOM 222 CZ TYR A 14 10.191 4.108 -21.438 1.00 12.13 C ATOM 223 OH TYR A 14 9.495 3.388 -22.381 1.00 1.44 O ATOM 0 H TYR A 14 13.278 5.323 -16.446 1.00 40.12 H new ATOM 0 HA TYR A 14 14.043 5.156 -19.093 1.00 1.43 H new ATOM 0 HB2 TYR A 14 11.879 6.230 -17.523 1.00 3.20 H new ATOM 0 HB3 TYR A 14 12.309 7.414 -18.742 1.00 3.20 H new ATOM 0 HD1 TYR A 14 11.734 3.706 -18.477 1.00 62.14 H new ATOM 0 HD2 TYR A 14 11.278 7.231 -20.829 1.00 14.44 H new ATOM 0 HE1 TYR A 14 10.497 2.420 -20.164 1.00 61.00 H new ATOM 0 HE2 TYR A 14 10.035 5.949 -22.513 1.00 1.53 H new ATOM 0 HH TYR A 14 9.228 3.981 -23.114 1.00 1.44 H new ATOM 233 N THR A 15 15.174 7.826 -17.634 1.00 35.31 N ATOM 234 CA THR A 15 16.040 8.988 -17.792 1.00 30.31 C ATOM 235 C THR A 15 17.488 8.568 -18.014 1.00 44.44 C ATOM 236 O THR A 15 18.236 9.239 -18.724 1.00 61.02 O ATOM 237 CB THR A 15 15.968 9.913 -16.563 1.00 14.15 C ATOM 238 OG1 THR A 15 14.655 10.471 -16.446 1.00 25.30 O ATOM 239 CG2 THR A 15 16.993 11.033 -16.669 1.00 35.54 C ATOM 0 H THR A 15 14.947 7.598 -16.666 1.00 35.31 H new ATOM 0 HA THR A 15 15.684 9.531 -18.667 1.00 30.31 H new ATOM 0 HB THR A 15 16.190 9.320 -15.676 1.00 14.15 H new ATOM 0 HG1 THR A 15 14.051 9.807 -16.052 1.00 25.30 H new ATOM 0 HG21 THR A 15 16.924 11.674 -15.790 1.00 35.54 H new ATOM 0 HG22 THR A 15 17.994 10.606 -16.729 1.00 35.54 H new ATOM 0 HG23 THR A 15 16.796 11.623 -17.564 1.00 35.54 H new ATOM 247 N MET A 16 17.877 7.453 -17.403 1.00 43.32 N ATOM 248 CA MET A 16 19.236 6.943 -17.537 1.00 2.21 C ATOM 249 C MET A 16 19.413 6.208 -18.861 1.00 60.51 C ATOM 250 O MET A 16 20.537 5.949 -19.294 1.00 22.22 O ATOM 251 CB MET A 16 19.570 6.009 -16.373 1.00 42.52 C ATOM 252 CG MET A 16 21.039 6.026 -15.981 1.00 40.33 C ATOM 253 SD MET A 16 21.295 5.679 -14.231 1.00 55.53 S ATOM 254 CE MET A 16 21.975 4.023 -14.310 1.00 52.21 C ATOM 0 H MET A 16 17.270 6.886 -16.811 1.00 43.32 H new ATOM 0 HA MET A 16 19.919 7.792 -17.519 1.00 2.21 H new ATOM 0 HB2 MET A 16 18.969 6.290 -15.508 1.00 42.52 H new ATOM 0 HB3 MET A 16 19.286 4.991 -16.642 1.00 42.52 H new ATOM 0 HG2 MET A 16 21.578 5.289 -16.576 1.00 40.33 H new ATOM 0 HG3 MET A 16 21.463 7.001 -16.220 1.00 40.33 H new ATOM 0 HE1 MET A 16 22.187 3.668 -13.301 1.00 52.21 H new ATOM 0 HE2 MET A 16 21.256 3.357 -14.786 1.00 52.21 H new ATOM 0 HE3 MET A 16 22.897 4.036 -14.891 1.00 52.21 H new ATOM 264 N VAL A 17 18.297 5.873 -19.501 1.00 42.42 N ATOM 265 CA VAL A 17 18.330 5.168 -20.777 1.00 40.45 C ATOM 266 C VAL A 17 18.566 6.133 -21.933 1.00 3.13 C ATOM 267 O VAL A 17 19.327 5.840 -22.856 1.00 4.12 O ATOM 268 CB VAL A 17 17.019 4.397 -21.026 1.00 33.43 C ATOM 269 CG1 VAL A 17 17.188 3.414 -22.174 1.00 2.35 C ATOM 270 CG2 VAL A 17 16.575 3.680 -19.759 1.00 51.33 C ATOM 0 H VAL A 17 17.359 6.078 -19.157 1.00 42.42 H new ATOM 0 HA VAL A 17 19.156 4.459 -20.725 1.00 40.45 H new ATOM 0 HB VAL A 17 16.244 5.111 -21.303 1.00 33.43 H new ATOM 0 HG11 VAL A 17 16.252 2.879 -22.335 1.00 2.35 H new ATOM 0 HG12 VAL A 17 17.457 3.956 -23.081 1.00 2.35 H new ATOM 0 HG13 VAL A 17 17.976 2.702 -21.930 1.00 2.35 H new ATOM 0 HG21 VAL A 17 15.648 3.140 -19.952 1.00 51.33 H new ATOM 0 HG22 VAL A 17 17.347 2.975 -19.450 1.00 51.33 H new ATOM 0 HG23 VAL A 17 16.412 4.410 -18.966 1.00 51.33 H new ATOM 280 N LEU A 18 17.909 7.287 -21.876 1.00 71.13 N ATOM 281 CA LEU A 18 18.047 8.298 -22.919 1.00 34.34 C ATOM 282 C LEU A 18 19.478 8.823 -22.981 1.00 3.44 C ATOM 283 O LEU A 18 19.995 9.118 -24.059 1.00 21.13 O ATOM 284 CB LEU A 18 17.077 9.454 -22.667 1.00 53.32 C ATOM 285 CG LEU A 18 15.648 9.061 -22.292 1.00 33.21 C ATOM 286 CD1 LEU A 18 15.112 9.975 -21.201 1.00 43.10 C ATOM 287 CD2 LEU A 18 14.745 9.102 -23.516 1.00 22.12 C ATOM 0 H LEU A 18 17.276 7.546 -21.119 1.00 71.13 H new ATOM 0 HA LEU A 18 17.808 7.834 -23.876 1.00 34.34 H new ATOM 0 HB2 LEU A 18 17.483 10.075 -21.869 1.00 53.32 H new ATOM 0 HB3 LEU A 18 17.039 10.072 -23.564 1.00 53.32 H new ATOM 0 HG LEU A 18 15.661 8.041 -21.909 1.00 33.21 H new ATOM 0 HD11 LEU A 18 14.094 9.680 -20.947 1.00 43.10 H new ATOM 0 HD12 LEU A 18 15.744 9.895 -20.317 1.00 43.10 H new ATOM 0 HD13 LEU A 18 15.113 11.005 -21.556 1.00 43.10 H new ATOM 0 HD21 LEU A 18 13.732 8.819 -23.230 1.00 22.12 H new ATOM 0 HD22 LEU A 18 14.738 10.111 -23.929 1.00 22.12 H new ATOM 0 HD23 LEU A 18 15.118 8.405 -24.267 1.00 22.12 H new ATOM 299 N HIS A 19 20.112 8.936 -21.819 1.00 65.10 N ATOM 300 CA HIS A 19 21.485 9.424 -21.742 1.00 14.04 C ATOM 301 C HIS A 19 22.478 8.288 -21.966 1.00 42.11 C ATOM 302 O HIS A 19 23.497 8.463 -22.635 1.00 73.04 O ATOM 303 CB HIS A 19 21.740 10.079 -20.384 1.00 72.13 C ATOM 304 CG HIS A 19 23.169 10.472 -20.168 1.00 73.04 C ATOM 305 ND1 HIS A 19 23.892 11.211 -21.080 1.00 61.42 N ATOM 306 CD2 HIS A 19 24.008 10.226 -19.135 1.00 34.51 C ATOM 307 CE1 HIS A 19 25.115 11.402 -20.618 1.00 73.05 C ATOM 308 NE2 HIS A 19 25.211 10.814 -19.439 1.00 43.34 N ATOM 0 H HIS A 19 19.698 8.697 -20.918 1.00 65.10 H new ATOM 0 HA HIS A 19 21.626 10.167 -22.527 1.00 14.04 H new ATOM 0 HB2 HIS A 19 21.110 10.964 -20.293 1.00 72.13 H new ATOM 0 HB3 HIS A 19 21.438 9.390 -19.595 1.00 72.13 H new ATOM 0 HD2 HIS A 19 23.775 9.671 -18.239 1.00 34.51 H new ATOM 0 HE1 HIS A 19 25.902 11.946 -21.119 1.00 73.05 H new ATOM 0 HE2 HIS A 19 26.044 10.799 -18.850 1.00 43.34 H new ATOM 316 N LYS A 20 22.176 7.123 -21.402 1.00 41.52 N ATOM 317 CA LYS A 20 23.041 5.958 -21.540 1.00 33.23 C ATOM 318 C LYS A 20 24.495 6.324 -21.264 1.00 32.52 C ATOM 319 O LYS A 20 25.103 5.824 -20.317 1.00 22.35 O ATOM 320 CB LYS A 20 22.911 5.364 -22.945 1.00 45.13 C ATOM 321 CG LYS A 20 23.274 3.892 -23.019 1.00 11.12 C ATOM 322 CD LYS A 20 22.043 3.007 -22.914 1.00 31.21 C ATOM 323 CE LYS A 20 21.303 3.235 -21.605 1.00 51.30 C ATOM 324 NZ LYS A 20 20.141 2.315 -21.458 1.00 52.12 N1+ ATOM 0 H LYS A 20 21.337 6.961 -20.844 1.00 41.52 H new ATOM 0 HA LYS A 20 22.727 5.215 -20.807 1.00 33.23 H new ATOM 0 HB2 LYS A 20 21.886 5.495 -23.292 1.00 45.13 H new ATOM 0 HB3 LYS A 20 23.552 5.922 -23.627 1.00 45.13 H new ATOM 0 HG2 LYS A 20 23.789 3.690 -23.958 1.00 11.12 H new ATOM 0 HG3 LYS A 20 23.969 3.647 -22.216 1.00 11.12 H new ATOM 0 HD2 LYS A 20 21.375 3.210 -23.751 1.00 31.21 H new ATOM 0 HD3 LYS A 20 22.338 1.960 -22.989 1.00 31.21 H new ATOM 0 HE2 LYS A 20 21.989 3.090 -20.770 1.00 51.30 H new ATOM 0 HE3 LYS A 20 20.957 4.268 -21.558 1.00 51.30 H new ATOM 0 HZ1 LYS A 20 19.623 2.547 -20.586 1.00 52.12 H new ATOM 0 HZ2 LYS A 20 19.508 2.422 -22.276 1.00 52.12 H new ATOM 0 HZ3 LYS A 20 20.480 1.333 -21.409 1.00 52.12 H new TER 338 LYS A 20