USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 144 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0199 K(o=-0.02,f=-0.64) USER MOD Single : A 9 ASN : amide:sc= -0.0815 X(o=-0.081,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.0713 X(o=-0.071,f=-0.54) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 8.558 -3.379 -4.762 1.00 21.52 N ATOM 33 CA TRP A 3 8.973 -4.374 -5.745 1.00 11.20 C ATOM 34 C TRP A 3 9.268 -5.711 -5.075 1.00 61.43 C ATOM 35 O TRP A 3 9.174 -6.766 -5.703 1.00 72.05 O ATOM 36 CB TRP A 3 10.208 -3.886 -6.504 1.00 71.02 C ATOM 37 CG TRP A 3 9.915 -2.770 -7.460 1.00 53.34 C ATOM 38 CD1 TRP A 3 10.218 -1.448 -7.296 1.00 23.44 C ATOM 39 CD2 TRP A 3 9.258 -2.877 -8.728 1.00 63.52 C ATOM 40 NE1 TRP A 3 9.790 -0.728 -8.385 1.00 21.33 N ATOM 41 CE2 TRP A 3 9.199 -1.582 -9.278 1.00 52.10 C ATOM 42 CE3 TRP A 3 8.717 -3.942 -9.453 1.00 60.35 C ATOM 43 CZ2 TRP A 3 8.619 -1.325 -10.517 1.00 74.54 C ATOM 44 CZ3 TRP A 3 8.141 -3.686 -10.683 1.00 62.13 C ATOM 45 CH2 TRP A 3 8.096 -2.387 -11.206 1.00 2.43 C ATOM 0 HA TRP A 3 8.154 -4.516 -6.450 1.00 11.20 H new ATOM 0 HB2 TRP A 3 10.958 -3.553 -5.787 1.00 71.02 H new ATOM 0 HB3 TRP A 3 10.641 -4.721 -7.054 1.00 71.02 H new ATOM 0 HD1 TRP A 3 10.720 -1.030 -6.436 1.00 23.44 H new ATOM 0 HE1 TRP A 3 9.895 0.279 -8.508 1.00 21.33 H new ATOM 0 HE3 TRP A 3 8.748 -4.947 -9.059 1.00 60.35 H new ATOM 0 HZ2 TRP A 3 8.583 -0.324 -10.921 1.00 74.54 H new ATOM 0 HZ3 TRP A 3 7.718 -4.502 -11.251 1.00 62.13 H new ATOM 0 HH2 TRP A 3 7.640 -2.220 -12.171 1.00 2.43 H new ATOM 56 N LYS A 4 9.626 -5.662 -3.797 1.00 14.24 N ATOM 57 CA LYS A 4 9.933 -6.870 -3.040 1.00 44.32 C ATOM 58 C LYS A 4 8.809 -7.892 -3.167 1.00 35.15 C ATOM 59 O LYS A 4 9.015 -8.996 -3.669 1.00 23.22 O ATOM 60 CB LYS A 4 10.164 -6.529 -1.566 1.00 53.53 C ATOM 61 CG LYS A 4 10.774 -7.667 -0.767 1.00 11.43 C ATOM 62 CD LYS A 4 12.284 -7.713 -0.926 1.00 63.35 C ATOM 63 CE LYS A 4 12.888 -8.889 -0.173 1.00 44.44 C ATOM 64 NZ LYS A 4 12.989 -8.619 1.288 1.00 41.54 N ATOM 0 H LYS A 4 9.711 -4.797 -3.263 1.00 14.24 H new ATOM 0 HA LYS A 4 10.843 -7.305 -3.452 1.00 44.32 H new ATOM 0 HB2 LYS A 4 10.818 -5.659 -1.501 1.00 53.53 H new ATOM 0 HB3 LYS A 4 9.213 -6.247 -1.114 1.00 53.53 H new ATOM 0 HG2 LYS A 4 10.522 -7.549 0.287 1.00 11.43 H new ATOM 0 HG3 LYS A 4 10.344 -8.614 -1.094 1.00 11.43 H new ATOM 0 HD2 LYS A 4 12.538 -7.788 -1.983 1.00 63.35 H new ATOM 0 HD3 LYS A 4 12.718 -6.783 -0.559 1.00 63.35 H new ATOM 0 HE2 LYS A 4 12.278 -9.777 -0.337 1.00 44.44 H new ATOM 0 HE3 LYS A 4 13.879 -9.105 -0.572 1.00 44.44 H new ATOM 0 HZ1 LYS A 4 13.405 -9.444 1.766 1.00 41.54 H new ATOM 0 HZ2 LYS A 4 13.592 -7.787 1.446 1.00 41.54 H new ATOM 0 HZ3 LYS A 4 12.040 -8.438 1.674 1.00 41.54 H new ATOM 78 N GLU A 5 7.619 -7.516 -2.709 1.00 15.23 N ATOM 79 CA GLU A 5 6.462 -8.401 -2.772 1.00 34.10 C ATOM 80 C GLU A 5 5.990 -8.578 -4.212 1.00 51.04 C ATOM 81 O GLU A 5 5.486 -9.637 -4.587 1.00 1.01 O ATOM 82 CB GLU A 5 5.321 -7.848 -1.915 1.00 21.34 C ATOM 83 CG GLU A 5 4.619 -6.652 -2.534 1.00 12.21 C ATOM 84 CD GLU A 5 3.407 -7.047 -3.356 1.00 23.34 C ATOM 85 OE1 GLU A 5 3.165 -6.407 -4.400 1.00 61.24 O ATOM 86 OE2 GLU A 5 2.702 -7.996 -2.954 1.00 75.03 O ATOM 0 H GLU A 5 7.431 -6.605 -2.291 1.00 15.23 H new ATOM 0 HA GLU A 5 6.761 -9.374 -2.383 1.00 34.10 H new ATOM 0 HB2 GLU A 5 4.591 -8.639 -1.744 1.00 21.34 H new ATOM 0 HB3 GLU A 5 5.716 -7.562 -0.940 1.00 21.34 H new ATOM 0 HG2 GLU A 5 4.310 -5.968 -1.744 1.00 12.21 H new ATOM 0 HG3 GLU A 5 5.322 -6.111 -3.167 1.00 12.21 H new ATOM 93 N VAL A 6 6.157 -7.532 -5.016 1.00 73.42 N ATOM 94 CA VAL A 6 5.749 -7.571 -6.416 1.00 21.25 C ATOM 95 C VAL A 6 6.408 -8.734 -7.148 1.00 24.41 C ATOM 96 O VAL A 6 5.729 -9.591 -7.713 1.00 60.33 O ATOM 97 CB VAL A 6 6.101 -6.258 -7.139 1.00 53.31 C ATOM 98 CG1 VAL A 6 5.696 -6.330 -8.603 1.00 53.35 C ATOM 99 CG2 VAL A 6 5.435 -5.076 -6.451 1.00 11.14 C ATOM 0 H VAL A 6 6.572 -6.648 -4.722 1.00 73.42 H new ATOM 0 HA VAL A 6 4.667 -7.705 -6.427 1.00 21.25 H new ATOM 0 HB VAL A 6 7.181 -6.116 -7.092 1.00 53.31 H new ATOM 0 HG11 VAL A 6 5.952 -5.393 -9.098 1.00 53.35 H new ATOM 0 HG12 VAL A 6 6.224 -7.152 -9.086 1.00 53.35 H new ATOM 0 HG13 VAL A 6 4.621 -6.496 -8.675 1.00 53.35 H new ATOM 0 HG21 VAL A 6 5.695 -4.156 -6.975 1.00 11.14 H new ATOM 0 HG22 VAL A 6 4.353 -5.209 -6.465 1.00 11.14 H new ATOM 0 HG23 VAL A 6 5.779 -5.015 -5.419 1.00 11.14 H new ATOM 109 N VAL A 7 7.737 -8.759 -7.133 1.00 44.35 N ATOM 110 CA VAL A 7 8.490 -9.818 -7.795 1.00 11.10 C ATOM 111 C VAL A 7 8.271 -11.160 -7.106 1.00 74.23 C ATOM 112 O VAL A 7 8.325 -12.212 -7.744 1.00 4.54 O ATOM 113 CB VAL A 7 9.998 -9.505 -7.817 1.00 71.24 C ATOM 114 CG1 VAL A 7 10.767 -10.632 -8.489 1.00 62.41 C ATOM 115 CG2 VAL A 7 10.256 -8.180 -8.519 1.00 24.32 C ATOM 0 H VAL A 7 8.315 -8.058 -6.669 1.00 44.35 H new ATOM 0 HA VAL A 7 8.123 -9.874 -8.820 1.00 11.10 H new ATOM 0 HB VAL A 7 10.349 -9.420 -6.789 1.00 71.24 H new ATOM 0 HG11 VAL A 7 11.831 -10.393 -8.495 1.00 62.41 H new ATOM 0 HG12 VAL A 7 10.607 -11.560 -7.940 1.00 62.41 H new ATOM 0 HG13 VAL A 7 10.416 -10.751 -9.514 1.00 62.41 H new ATOM 0 HG21 VAL A 7 11.326 -7.974 -8.526 1.00 24.32 H new ATOM 0 HG22 VAL A 7 9.891 -8.234 -9.544 1.00 24.32 H new ATOM 0 HG23 VAL A 7 9.736 -7.381 -7.990 1.00 24.32 H new ATOM 125 N GLN A 8 8.022 -11.116 -5.801 1.00 53.04 N ATOM 126 CA GLN A 8 7.794 -12.330 -5.026 1.00 42.31 C ATOM 127 C GLN A 8 6.655 -13.150 -5.621 1.00 71.44 C ATOM 128 O GLN A 8 6.615 -14.371 -5.476 1.00 32.31 O ATOM 129 CB GLN A 8 7.480 -11.979 -3.571 1.00 14.02 C ATOM 130 CG GLN A 8 7.428 -13.188 -2.651 1.00 74.21 C ATOM 131 CD GLN A 8 8.802 -13.753 -2.351 1.00 42.31 C ATOM 132 OE1 GLN A 8 9.764 -13.008 -2.161 1.00 11.34 O ATOM 133 NE2 GLN A 8 8.902 -15.076 -2.307 1.00 63.10 N ATOM 0 H GLN A 8 7.973 -10.254 -5.259 1.00 53.04 H new ATOM 0 HA GLN A 8 8.704 -12.929 -5.060 1.00 42.31 H new ATOM 0 HB2 GLN A 8 8.235 -11.285 -3.202 1.00 14.02 H new ATOM 0 HB3 GLN A 8 6.522 -11.460 -3.530 1.00 14.02 H new ATOM 0 HG2 GLN A 8 6.943 -12.908 -1.716 1.00 74.21 H new ATOM 0 HG3 GLN A 8 6.813 -13.962 -3.110 1.00 74.21 H new ATOM 0 HE21 GLN A 8 8.079 -15.655 -2.471 1.00 63.10 H new ATOM 0 HE22 GLN A 8 9.802 -15.513 -2.110 1.00 63.10 H new ATOM 142 N ASN A 9 5.730 -12.471 -6.292 1.00 42.10 N ATOM 143 CA ASN A 9 4.589 -13.137 -6.909 1.00 21.42 C ATOM 144 C ASN A 9 4.993 -13.805 -8.220 1.00 34.42 C ATOM 145 O ASN A 9 4.388 -14.792 -8.638 1.00 22.02 O ATOM 146 CB ASN A 9 3.461 -12.135 -7.160 1.00 41.24 C ATOM 147 CG ASN A 9 2.090 -12.781 -7.108 1.00 24.51 C ATOM 148 OD1 ASN A 9 1.358 -12.792 -8.098 1.00 3.33 O ATOM 149 ND2 ASN A 9 1.737 -13.325 -5.949 1.00 72.11 N ATOM 0 H ASN A 9 5.749 -11.460 -6.422 1.00 42.10 H new ATOM 0 HA ASN A 9 4.235 -13.907 -6.223 1.00 21.42 H new ATOM 0 HB2 ASN A 9 3.513 -11.340 -6.416 1.00 41.24 H new ATOM 0 HB3 ASN A 9 3.603 -11.669 -8.135 1.00 41.24 H new ATOM 0 HD21 ASN A 9 0.827 -13.775 -5.853 1.00 72.11 H new ATOM 0 HD22 ASN A 9 2.376 -13.292 -5.155 1.00 72.11 H new ATOM 156 N GLY A 10 6.020 -13.260 -8.864 1.00 51.22 N ATOM 157 CA GLY A 10 6.487 -13.816 -10.121 1.00 3.24 C ATOM 158 C GLY A 10 7.542 -14.887 -9.924 1.00 51.30 C ATOM 159 O GLY A 10 7.683 -15.786 -10.752 1.00 33.43 O ATOM 0 H GLY A 10 6.537 -12.443 -8.538 1.00 51.22 H new ATOM 0 HA2 GLY A 10 5.642 -14.238 -10.664 1.00 3.24 H new ATOM 0 HA3 GLY A 10 6.896 -13.017 -10.739 1.00 3.24 H new ATOM 163 N GLN A 11 8.285 -14.789 -8.827 1.00 2.34 N ATOM 164 CA GLN A 11 9.334 -15.756 -8.526 1.00 41.11 C ATOM 165 C GLN A 11 8.765 -16.965 -7.791 1.00 3.13 C ATOM 166 O GLN A 11 9.206 -18.096 -7.998 1.00 42.13 O ATOM 167 CB GLN A 11 10.433 -15.104 -7.686 1.00 2.53 C ATOM 168 CG GLN A 11 11.285 -14.112 -8.462 1.00 63.51 C ATOM 169 CD GLN A 11 12.472 -13.612 -7.663 1.00 64.10 C ATOM 170 OE1 GLN A 11 12.443 -13.593 -6.432 1.00 65.22 O ATOM 171 NE2 GLN A 11 13.526 -13.203 -8.361 1.00 32.25 N ATOM 0 H GLN A 11 8.180 -14.050 -8.132 1.00 2.34 H new ATOM 0 HA GLN A 11 9.762 -16.095 -9.469 1.00 41.11 H new ATOM 0 HB2 GLN A 11 9.976 -14.593 -6.839 1.00 2.53 H new ATOM 0 HB3 GLN A 11 11.078 -15.883 -7.278 1.00 2.53 H new ATOM 0 HG2 GLN A 11 11.641 -14.583 -9.378 1.00 63.51 H new ATOM 0 HG3 GLN A 11 10.668 -13.264 -8.759 1.00 63.51 H new ATOM 0 HE21 GLN A 11 13.507 -13.236 -9.380 1.00 32.25 H new ATOM 0 HE22 GLN A 11 14.354 -12.856 -7.878 1.00 32.25 H new ATOM 180 N THR A 12 7.783 -16.719 -6.929 1.00 61.21 N ATOM 181 CA THR A 12 7.155 -17.787 -6.161 1.00 52.14 C ATOM 182 C THR A 12 6.682 -18.914 -7.072 1.00 51.03 C ATOM 183 O THR A 12 6.627 -20.074 -6.663 1.00 11.14 O ATOM 184 CB THR A 12 5.957 -17.263 -5.347 1.00 72.21 C ATOM 185 OG1 THR A 12 5.370 -18.332 -4.596 1.00 71.25 O ATOM 186 CG2 THR A 12 4.910 -16.644 -6.261 1.00 61.43 C ATOM 0 H THR A 12 7.406 -15.789 -6.745 1.00 61.21 H new ATOM 0 HA THR A 12 7.911 -18.171 -5.476 1.00 52.14 H new ATOM 0 HB THR A 12 6.319 -16.495 -4.663 1.00 72.21 H new ATOM 0 HG1 THR A 12 4.610 -17.990 -4.080 1.00 71.25 H new ATOM 0 HG21 THR A 12 4.074 -16.281 -5.663 1.00 61.43 H new ATOM 0 HG22 THR A 12 5.352 -15.812 -6.809 1.00 61.43 H new ATOM 0 HG23 THR A 12 4.553 -17.395 -6.966 1.00 61.43 H new ATOM 194 N ILE A 13 6.342 -18.566 -8.309 1.00 2.02 N ATOM 195 CA ILE A 13 5.876 -19.550 -9.278 1.00 13.22 C ATOM 196 C ILE A 13 7.036 -20.113 -10.091 1.00 61.41 C ATOM 197 O ILE A 13 6.984 -21.250 -10.562 1.00 40.21 O ATOM 198 CB ILE A 13 4.836 -18.944 -10.239 1.00 62.12 C ATOM 199 CG1 ILE A 13 3.666 -18.350 -9.452 1.00 24.21 C ATOM 200 CG2 ILE A 13 4.342 -19.999 -11.218 1.00 11.12 C ATOM 201 CD1 ILE A 13 2.970 -19.352 -8.558 1.00 15.44 C ATOM 0 H ILE A 13 6.381 -17.610 -8.663 1.00 2.02 H new ATOM 0 HA ILE A 13 5.409 -20.355 -8.711 1.00 13.22 H new ATOM 0 HB ILE A 13 5.311 -18.143 -10.806 1.00 62.12 H new ATOM 0 HG12 ILE A 13 4.031 -17.523 -8.843 1.00 24.21 H new ATOM 0 HG13 ILE A 13 2.941 -17.934 -10.152 1.00 24.21 H new ATOM 0 HG21 ILE A 13 3.608 -19.556 -11.891 1.00 11.12 H new ATOM 0 HG22 ILE A 13 5.183 -20.379 -11.798 1.00 11.12 H new ATOM 0 HG23 ILE A 13 3.881 -20.819 -10.667 1.00 11.12 H new ATOM 0 HD11 ILE A 13 2.151 -18.862 -8.031 1.00 15.44 H new ATOM 0 HD12 ILE A 13 2.575 -20.167 -9.164 1.00 15.44 H new ATOM 0 HD13 ILE A 13 3.681 -19.750 -7.834 1.00 15.44 H new ATOM 213 N PHE A 14 8.084 -19.312 -10.251 1.00 12.21 N ATOM 214 CA PHE A 14 9.259 -19.731 -11.007 1.00 14.54 C ATOM 215 C PHE A 14 10.094 -20.725 -10.206 1.00 3.10 C ATOM 216 O PHE A 14 10.362 -21.836 -10.663 1.00 24.24 O ATOM 217 CB PHE A 14 10.110 -18.516 -11.380 1.00 45.34 C ATOM 218 CG PHE A 14 11.355 -18.868 -12.143 1.00 25.30 C ATOM 219 CD1 PHE A 14 12.591 -18.871 -11.515 1.00 73.15 C ATOM 220 CD2 PHE A 14 11.290 -19.197 -13.488 1.00 5.44 C ATOM 221 CE1 PHE A 14 13.738 -19.196 -12.214 1.00 44.52 C ATOM 222 CE2 PHE A 14 12.435 -19.522 -14.191 1.00 75.23 C ATOM 223 CZ PHE A 14 13.660 -19.520 -13.554 1.00 61.52 C ATOM 0 H PHE A 14 8.144 -18.369 -9.867 1.00 12.21 H new ATOM 0 HA PHE A 14 8.919 -20.221 -11.919 1.00 14.54 H new ATOM 0 HB2 PHE A 14 9.509 -17.831 -11.978 1.00 45.34 H new ATOM 0 HB3 PHE A 14 10.389 -17.985 -10.470 1.00 45.34 H new ATOM 0 HD1 PHE A 14 12.658 -18.616 -10.468 1.00 73.15 H new ATOM 0 HD2 PHE A 14 10.335 -19.199 -13.992 1.00 5.44 H new ATOM 0 HE1 PHE A 14 14.695 -19.197 -11.713 1.00 44.52 H new ATOM 0 HE2 PHE A 14 12.371 -19.777 -15.238 1.00 75.23 H new ATOM 0 HZ PHE A 14 14.556 -19.771 -14.103 1.00 61.52 H new ATOM 233 N SER A 15 10.503 -20.316 -9.009 1.00 65.31 N ATOM 234 CA SER A 15 11.313 -21.169 -8.146 1.00 15.32 C ATOM 235 C SER A 15 10.604 -22.491 -7.869 1.00 54.03 C ATOM 236 O SER A 15 11.213 -23.559 -7.929 1.00 14.31 O ATOM 237 CB SER A 15 11.616 -20.454 -6.827 1.00 73.15 C ATOM 238 OG SER A 15 12.564 -19.418 -7.015 1.00 52.23 O ATOM 0 H SER A 15 10.287 -19.400 -8.615 1.00 65.31 H new ATOM 0 HA SER A 15 12.250 -21.380 -8.661 1.00 15.32 H new ATOM 0 HB2 SER A 15 10.696 -20.039 -6.415 1.00 73.15 H new ATOM 0 HB3 SER A 15 11.996 -21.171 -6.100 1.00 73.15 H new ATOM 0 HG SER A 15 12.739 -18.976 -6.158 1.00 52.23 H new ATOM 244 N ALA A 16 9.312 -22.411 -7.567 1.00 10.44 N ATOM 245 CA ALA A 16 8.518 -23.600 -7.283 1.00 5.13 C ATOM 246 C ALA A 16 8.430 -24.506 -8.506 1.00 54.53 C ATOM 247 O ALA A 16 8.248 -25.716 -8.383 1.00 25.11 O ATOM 248 CB ALA A 16 7.126 -23.206 -6.813 1.00 51.53 C ATOM 0 H ALA A 16 8.793 -21.535 -7.513 1.00 10.44 H new ATOM 0 HA ALA A 16 9.013 -24.156 -6.487 1.00 5.13 H new ATOM 0 HB1 ALA A 16 6.545 -24.104 -6.605 1.00 51.53 H new ATOM 0 HB2 ALA A 16 7.204 -22.606 -5.906 1.00 51.53 H new ATOM 0 HB3 ALA A 16 6.630 -22.625 -7.591 1.00 51.53 H new ATOM 254 N GLY A 17 8.558 -23.910 -9.688 1.00 72.23 N ATOM 255 CA GLY A 17 8.488 -24.679 -10.917 1.00 42.44 C ATOM 256 C GLY A 17 9.556 -25.752 -10.991 1.00 50.04 C ATOM 257 O GLY A 17 9.302 -26.856 -11.473 1.00 44.42 O ATOM 0 H GLY A 17 8.709 -22.909 -9.816 1.00 72.23 H new ATOM 0 HA2 GLY A 17 7.505 -25.143 -10.996 1.00 42.44 H new ATOM 0 HA3 GLY A 17 8.593 -24.007 -11.769 1.00 42.44 H new ATOM 261 N GLN A 18 10.753 -25.427 -10.514 1.00 63.24 N ATOM 262 CA GLN A 18 11.864 -26.372 -10.531 1.00 73.12 C ATOM 263 C GLN A 18 11.905 -27.187 -9.243 1.00 12.13 C ATOM 264 O GLN A 18 12.220 -28.377 -9.258 1.00 4.14 O ATOM 265 CB GLN A 18 13.188 -25.631 -10.723 1.00 23.43 C ATOM 266 CG GLN A 18 13.406 -24.506 -9.724 1.00 22.53 C ATOM 267 CD GLN A 18 14.775 -23.868 -9.853 1.00 23.42 C ATOM 268 OE1 GLN A 18 15.787 -24.462 -9.479 1.00 3.13 O ATOM 269 NE2 GLN A 18 14.814 -22.652 -10.385 1.00 22.33 N ATOM 0 H GLN A 18 10.979 -24.517 -10.111 1.00 63.24 H new ATOM 0 HA GLN A 18 11.714 -27.056 -11.367 1.00 73.12 H new ATOM 0 HB2 GLN A 18 14.009 -26.343 -10.640 1.00 23.43 H new ATOM 0 HB3 GLN A 18 13.222 -25.221 -11.732 1.00 23.43 H new ATOM 0 HG2 GLN A 18 12.640 -23.744 -9.867 1.00 22.53 H new ATOM 0 HG3 GLN A 18 13.284 -24.894 -8.713 1.00 22.53 H new ATOM 0 HE21 GLN A 18 13.951 -22.197 -10.681 1.00 22.33 H new ATOM 0 HE22 GLN A 18 15.707 -22.173 -10.497 1.00 22.33 H new ATOM 278 N LYS A 19 11.584 -26.539 -8.128 1.00 50.41 N ATOM 279 CA LYS A 19 11.583 -27.202 -6.830 1.00 31.22 C ATOM 280 C LYS A 19 10.661 -28.417 -6.841 1.00 30.34 C ATOM 281 O LYS A 19 11.106 -29.549 -6.646 1.00 25.12 O ATOM 282 CB LYS A 19 11.145 -26.226 -5.736 1.00 31.15 C ATOM 283 CG LYS A 19 12.266 -25.335 -5.231 1.00 45.42 C ATOM 284 CD LYS A 19 13.176 -26.075 -4.265 1.00 34.03 C ATOM 285 CE LYS A 19 14.281 -25.173 -3.737 1.00 33.01 C ATOM 286 NZ LYS A 19 13.803 -24.301 -2.628 1.00 60.13 N ATOM 0 H LYS A 19 11.321 -25.554 -8.098 1.00 50.41 H new ATOM 0 HA LYS A 19 12.598 -27.540 -6.622 1.00 31.22 H new ATOM 0 HB2 LYS A 19 10.340 -25.600 -6.121 1.00 31.15 H new ATOM 0 HB3 LYS A 19 10.737 -26.792 -4.899 1.00 31.15 H new ATOM 0 HG2 LYS A 19 12.851 -24.970 -6.076 1.00 45.42 H new ATOM 0 HG3 LYS A 19 11.842 -24.461 -4.736 1.00 45.42 H new ATOM 0 HD2 LYS A 19 12.588 -26.458 -3.431 1.00 34.03 H new ATOM 0 HD3 LYS A 19 13.617 -26.937 -4.767 1.00 34.03 H new ATOM 0 HE2 LYS A 19 15.112 -25.784 -3.386 1.00 33.01 H new ATOM 0 HE3 LYS A 19 14.662 -24.553 -4.548 1.00 33.01 H new ATOM 0 HZ1 LYS A 19 14.585 -23.702 -2.296 1.00 60.13 H new ATOM 0 HZ2 LYS A 19 13.027 -23.699 -2.970 1.00 60.13 H new ATOM 0 HZ3 LYS A 19 13.463 -24.893 -1.843 1.00 60.13 H new ATOM 300 N LEU A 20 9.375 -28.176 -7.070 1.00 60.44 N ATOM 301 CA LEU A 20 8.390 -29.252 -7.108 1.00 50.24 C ATOM 302 C LEU A 20 8.742 -30.275 -8.183 1.00 63.30 C ATOM 303 O LEU A 20 8.621 -31.481 -7.970 1.00 52.12 O ATOM 304 CB LEU A 20 6.994 -28.683 -7.368 1.00 41.52 C ATOM 305 CG LEU A 20 6.229 -28.193 -6.138 1.00 3.10 C ATOM 306 CD1 LEU A 20 5.886 -29.359 -5.224 1.00 10.21 C ATOM 307 CD2 LEU A 20 7.040 -27.146 -5.388 1.00 53.42 C ATOM 0 H LEU A 20 8.990 -27.246 -7.232 1.00 60.44 H new ATOM 0 HA LEU A 20 8.398 -29.752 -6.140 1.00 50.24 H new ATOM 0 HB2 LEU A 20 7.087 -27.853 -8.068 1.00 41.52 H new ATOM 0 HB3 LEU A 20 6.397 -29.450 -7.861 1.00 41.52 H new ATOM 0 HG LEU A 20 5.299 -27.733 -6.471 1.00 3.10 H new ATOM 0 HD11 LEU A 20 5.342 -28.991 -4.354 1.00 10.21 H new ATOM 0 HD12 LEU A 20 5.266 -30.075 -5.764 1.00 10.21 H new ATOM 0 HD13 LEU A 20 6.804 -29.848 -4.898 1.00 10.21 H new ATOM 0 HD21 LEU A 20 6.480 -26.808 -4.516 1.00 53.42 H new ATOM 0 HD22 LEU A 20 7.986 -27.581 -5.066 1.00 53.42 H new ATOM 0 HD23 LEU A 20 7.235 -26.298 -6.044 1.00 53.42 H new