USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=3 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 Set 1.1: A 15 SER OG : rot 8:sc= 0.0396 USER MOD Set 1.2: A 18 GLN : amide:sc= -2.22 K(o=-2.2,f=-6.7!) USER MOD Set 1.3: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.034 (180deg=-0.287) USER MOD Single : A 8 GLN : amide:sc= -1.16 K(o=-1.2,f=-1.9) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.449 K(o=-0.45,f=-4.3!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 7.966 -5.332 -2.003 1.00 31.14 N ATOM 33 CA TRP A 3 7.741 -6.014 -3.272 1.00 44.03 C ATOM 34 C TRP A 3 8.415 -7.382 -3.282 1.00 43.43 C ATOM 35 O TRP A 3 7.979 -8.295 -3.983 1.00 71.01 O ATOM 36 CB TRP A 3 8.267 -5.164 -4.431 1.00 34.42 C ATOM 37 CG TRP A 3 7.323 -4.076 -4.845 1.00 10.04 C ATOM 38 CD1 TRP A 3 7.086 -2.903 -4.187 1.00 44.40 C ATOM 39 CD2 TRP A 3 6.489 -4.062 -6.008 1.00 13.50 C ATOM 40 NE1 TRP A 3 6.155 -2.160 -4.872 1.00 2.53 N ATOM 41 CE2 TRP A 3 5.774 -2.848 -5.993 1.00 35.03 C ATOM 42 CE3 TRP A 3 6.278 -4.954 -7.062 1.00 73.31 C ATOM 43 CZ2 TRP A 3 4.863 -2.508 -6.990 1.00 64.10 C ATOM 44 CZ3 TRP A 3 5.374 -4.616 -8.051 1.00 12.40 C ATOM 45 CH2 TRP A 3 4.676 -3.401 -8.010 1.00 63.00 C ATOM 0 HA TRP A 3 6.667 -6.158 -3.394 1.00 44.03 H new ATOM 0 HB2 TRP A 3 9.219 -4.719 -4.143 1.00 34.42 H new ATOM 0 HB3 TRP A 3 8.463 -5.810 -5.287 1.00 34.42 H new ATOM 0 HD1 TRP A 3 7.560 -2.603 -3.264 1.00 44.40 H new ATOM 0 HE1 TRP A 3 5.804 -1.244 -4.591 1.00 2.53 H new ATOM 0 HE3 TRP A 3 6.812 -5.892 -7.103 1.00 73.31 H new ATOM 0 HZ2 TRP A 3 4.323 -1.573 -6.959 1.00 64.10 H new ATOM 0 HZ3 TRP A 3 5.202 -5.299 -8.869 1.00 12.40 H new ATOM 0 HH2 TRP A 3 3.977 -3.165 -8.799 1.00 63.00 H new ATOM 56 N LYS A 4 9.481 -7.517 -2.501 1.00 2.14 N ATOM 57 CA LYS A 4 10.215 -8.774 -2.418 1.00 23.01 C ATOM 58 C LYS A 4 9.280 -9.929 -2.076 1.00 14.04 C ATOM 59 O LYS A 4 9.470 -11.052 -2.541 1.00 21.11 O ATOM 60 CB LYS A 4 11.324 -8.673 -1.367 1.00 75.04 C ATOM 61 CG LYS A 4 12.570 -7.963 -1.865 1.00 44.50 C ATOM 62 CD LYS A 4 13.358 -7.350 -0.719 1.00 53.41 C ATOM 63 CE LYS A 4 13.861 -8.414 0.244 1.00 61.24 C ATOM 64 NZ LYS A 4 14.734 -9.410 -0.438 1.00 4.34 N ATOM 0 H LYS A 4 9.856 -6.771 -1.916 1.00 2.14 H new ATOM 0 HA LYS A 4 10.663 -8.969 -3.392 1.00 23.01 H new ATOM 0 HB2 LYS A 4 10.939 -8.145 -0.494 1.00 75.04 H new ATOM 0 HB3 LYS A 4 11.594 -9.677 -1.039 1.00 75.04 H new ATOM 0 HG2 LYS A 4 13.201 -8.669 -2.405 1.00 44.50 H new ATOM 0 HG3 LYS A 4 12.287 -7.183 -2.572 1.00 44.50 H new ATOM 0 HD2 LYS A 4 14.204 -6.789 -1.117 1.00 53.41 H new ATOM 0 HD3 LYS A 4 12.729 -6.640 -0.182 1.00 53.41 H new ATOM 0 HE2 LYS A 4 14.415 -7.939 1.053 1.00 61.24 H new ATOM 0 HE3 LYS A 4 13.011 -8.925 0.697 1.00 61.24 H new ATOM 0 HZ1 LYS A 4 15.256 -9.959 0.274 1.00 4.34 H new ATOM 0 HZ2 LYS A 4 14.148 -10.052 -1.009 1.00 4.34 H new ATOM 0 HZ3 LYS A 4 15.408 -8.915 -1.056 1.00 4.34 H new ATOM 78 N GLU A 5 8.268 -9.644 -1.261 1.00 24.11 N ATOM 79 CA GLU A 5 7.303 -10.660 -0.858 1.00 23.20 C ATOM 80 C GLU A 5 6.233 -10.849 -1.929 1.00 62.52 C ATOM 81 O GLU A 5 5.651 -11.927 -2.058 1.00 0.43 O ATOM 82 CB GLU A 5 6.648 -10.275 0.470 1.00 25.22 C ATOM 83 CG GLU A 5 5.793 -11.379 1.070 1.00 45.12 C ATOM 84 CD GLU A 5 4.816 -10.861 2.108 1.00 65.44 C ATOM 85 OE1 GLU A 5 3.721 -10.407 1.716 1.00 43.43 O ATOM 86 OE2 GLU A 5 5.147 -10.911 3.311 1.00 54.22 O ATOM 0 H GLU A 5 8.096 -8.719 -0.868 1.00 24.11 H new ATOM 0 HA GLU A 5 7.837 -11.602 -0.732 1.00 23.20 H new ATOM 0 HB2 GLU A 5 7.426 -10.001 1.183 1.00 25.22 H new ATOM 0 HB3 GLU A 5 6.030 -9.390 0.317 1.00 25.22 H new ATOM 0 HG2 GLU A 5 5.241 -11.879 0.274 1.00 45.12 H new ATOM 0 HG3 GLU A 5 6.441 -12.127 1.527 1.00 45.12 H new ATOM 93 N VAL A 6 5.979 -9.794 -2.696 1.00 53.12 N ATOM 94 CA VAL A 6 4.980 -9.843 -3.757 1.00 15.42 C ATOM 95 C VAL A 6 5.521 -10.557 -4.990 1.00 22.12 C ATOM 96 O VAL A 6 4.761 -11.109 -5.785 1.00 32.30 O ATOM 97 CB VAL A 6 4.517 -8.429 -4.158 1.00 22.23 C ATOM 98 CG1 VAL A 6 3.491 -8.501 -5.278 1.00 51.41 C ATOM 99 CG2 VAL A 6 3.953 -7.692 -2.953 1.00 13.03 C ATOM 0 H VAL A 6 6.451 -8.895 -2.603 1.00 53.12 H new ATOM 0 HA VAL A 6 4.129 -10.399 -3.364 1.00 15.42 H new ATOM 0 HB VAL A 6 5.380 -7.873 -4.524 1.00 22.23 H new ATOM 0 HG11 VAL A 6 3.176 -7.493 -5.548 1.00 51.41 H new ATOM 0 HG12 VAL A 6 3.934 -8.987 -6.147 1.00 51.41 H new ATOM 0 HG13 VAL A 6 2.626 -9.074 -4.943 1.00 51.41 H new ATOM 0 HG21 VAL A 6 3.631 -6.695 -3.254 1.00 13.03 H new ATOM 0 HG22 VAL A 6 3.101 -8.244 -2.555 1.00 13.03 H new ATOM 0 HG23 VAL A 6 4.722 -7.608 -2.185 1.00 13.03 H new ATOM 109 N VAL A 7 6.842 -10.543 -5.143 1.00 14.02 N ATOM 110 CA VAL A 7 7.487 -11.191 -6.279 1.00 34.05 C ATOM 111 C VAL A 7 7.506 -12.706 -6.109 1.00 14.02 C ATOM 112 O VAL A 7 7.527 -13.449 -7.089 1.00 72.42 O ATOM 113 CB VAL A 7 8.930 -10.688 -6.466 1.00 63.30 C ATOM 114 CG1 VAL A 7 9.593 -11.392 -7.641 1.00 14.21 C ATOM 115 CG2 VAL A 7 8.948 -9.179 -6.659 1.00 32.42 C ATOM 0 H VAL A 7 7.486 -10.090 -4.494 1.00 14.02 H new ATOM 0 HA VAL A 7 6.903 -10.935 -7.163 1.00 34.05 H new ATOM 0 HB VAL A 7 9.497 -10.923 -5.565 1.00 63.30 H new ATOM 0 HG11 VAL A 7 10.612 -11.024 -7.758 1.00 14.21 H new ATOM 0 HG12 VAL A 7 9.614 -12.466 -7.457 1.00 14.21 H new ATOM 0 HG13 VAL A 7 9.028 -11.191 -8.551 1.00 14.21 H new ATOM 0 HG21 VAL A 7 9.976 -8.841 -6.790 1.00 32.42 H new ATOM 0 HG22 VAL A 7 8.365 -8.918 -7.542 1.00 32.42 H new ATOM 0 HG23 VAL A 7 8.516 -8.695 -5.783 1.00 32.42 H new ATOM 125 N GLN A 8 7.497 -13.156 -4.858 1.00 45.12 N ATOM 126 CA GLN A 8 7.514 -14.583 -4.560 1.00 70.23 C ATOM 127 C GLN A 8 6.378 -15.303 -5.280 1.00 44.24 C ATOM 128 O GLN A 8 6.530 -16.444 -5.713 1.00 71.32 O ATOM 129 CB GLN A 8 7.403 -14.812 -3.052 1.00 23.11 C ATOM 130 CG GLN A 8 7.222 -16.272 -2.670 1.00 22.32 C ATOM 131 CD GLN A 8 5.764 -16.682 -2.606 1.00 21.15 C ATOM 132 OE1 GLN A 8 5.333 -17.599 -3.306 1.00 44.31 O ATOM 133 NE2 GLN A 8 4.995 -16.004 -1.762 1.00 52.21 N ATOM 0 H GLN A 8 7.478 -12.553 -4.035 1.00 45.12 H new ATOM 0 HA GLN A 8 8.461 -14.991 -4.914 1.00 70.23 H new ATOM 0 HB2 GLN A 8 8.300 -14.427 -2.567 1.00 23.11 H new ATOM 0 HB3 GLN A 8 6.561 -14.237 -2.667 1.00 23.11 H new ATOM 0 HG2 GLN A 8 7.741 -16.900 -3.394 1.00 22.32 H new ATOM 0 HG3 GLN A 8 7.689 -16.451 -1.701 1.00 22.32 H new ATOM 0 HE21 GLN A 8 5.394 -15.251 -1.201 1.00 52.21 H new ATOM 0 HE22 GLN A 8 4.006 -16.236 -1.675 1.00 52.21 H new ATOM 142 N ASN A 9 5.241 -14.627 -5.404 1.00 53.04 N ATOM 143 CA ASN A 9 4.079 -15.203 -6.072 1.00 14.35 C ATOM 144 C ASN A 9 4.296 -15.272 -7.580 1.00 42.00 C ATOM 145 O ASN A 9 3.715 -16.114 -8.264 1.00 11.53 O ATOM 146 CB ASN A 9 2.827 -14.379 -5.763 1.00 0.52 C ATOM 147 CG ASN A 9 2.124 -14.845 -4.503 1.00 34.20 C ATOM 148 OD1 ASN A 9 2.672 -14.759 -3.404 1.00 42.12 O ATOM 149 ND2 ASN A 9 0.902 -15.343 -4.657 1.00 64.44 N ATOM 0 H ASN A 9 5.099 -13.681 -5.051 1.00 53.04 H new ATOM 0 HA ASN A 9 3.941 -16.217 -5.696 1.00 14.35 H new ATOM 0 HB2 ASN A 9 3.103 -13.330 -5.655 1.00 0.52 H new ATOM 0 HB3 ASN A 9 2.137 -14.442 -6.605 1.00 0.52 H new ATOM 0 HD21 ASN A 9 0.380 -15.673 -3.845 1.00 64.44 H new ATOM 0 HD22 ASN A 9 0.486 -15.395 -5.587 1.00 64.44 H new ATOM 156 N GLY A 10 5.139 -14.380 -8.093 1.00 30.33 N ATOM 157 CA GLY A 10 5.419 -14.357 -9.516 1.00 61.54 C ATOM 158 C GLY A 10 6.572 -15.266 -9.895 1.00 73.31 C ATOM 159 O GLY A 10 6.627 -15.774 -11.015 1.00 2.12 O ATOM 0 H GLY A 10 5.633 -13.673 -7.548 1.00 30.33 H new ATOM 0 HA2 GLY A 10 4.527 -14.660 -10.064 1.00 61.54 H new ATOM 0 HA3 GLY A 10 5.649 -13.336 -9.821 1.00 61.54 H new ATOM 163 N GLN A 11 7.494 -15.470 -8.960 1.00 62.34 N ATOM 164 CA GLN A 11 8.652 -16.322 -9.204 1.00 22.32 C ATOM 165 C GLN A 11 8.323 -17.783 -8.916 1.00 61.52 C ATOM 166 O GLN A 11 8.806 -18.687 -9.601 1.00 15.45 O ATOM 167 CB GLN A 11 9.832 -15.874 -8.340 1.00 45.44 C ATOM 168 CG GLN A 11 10.285 -14.450 -8.622 1.00 4.04 C ATOM 169 CD GLN A 11 11.108 -14.339 -9.890 1.00 22.10 C ATOM 170 OE1 GLN A 11 10.844 -15.026 -10.877 1.00 54.43 O ATOM 171 NE2 GLN A 11 12.113 -13.471 -9.870 1.00 62.40 N ATOM 0 H GLN A 11 7.462 -15.058 -8.028 1.00 62.34 H new ATOM 0 HA GLN A 11 8.924 -16.230 -10.255 1.00 22.32 H new ATOM 0 HB2 GLN A 11 9.555 -15.957 -7.289 1.00 45.44 H new ATOM 0 HB3 GLN A 11 10.670 -16.552 -8.503 1.00 45.44 H new ATOM 0 HG2 GLN A 11 9.411 -13.804 -8.703 1.00 4.04 H new ATOM 0 HG3 GLN A 11 10.873 -14.086 -7.779 1.00 4.04 H new ATOM 0 HE21 GLN A 11 12.296 -12.922 -9.030 1.00 62.40 H new ATOM 0 HE22 GLN A 11 12.702 -13.353 -10.695 1.00 62.40 H new ATOM 180 N THR A 12 7.498 -18.010 -7.898 1.00 63.14 N ATOM 181 CA THR A 12 7.106 -19.361 -7.519 1.00 32.31 C ATOM 182 C THR A 12 6.537 -20.123 -8.710 1.00 74.51 C ATOM 183 O THR A 12 6.620 -21.350 -8.771 1.00 62.51 O ATOM 184 CB THR A 12 6.061 -19.346 -6.387 1.00 41.01 C ATOM 185 OG1 THR A 12 5.733 -20.686 -6.005 1.00 71.41 O ATOM 186 CG2 THR A 12 4.801 -18.615 -6.824 1.00 14.20 C ATOM 0 H THR A 12 7.089 -17.275 -7.322 1.00 63.14 H new ATOM 0 HA THR A 12 8.006 -19.864 -7.166 1.00 32.31 H new ATOM 0 HB THR A 12 6.490 -18.820 -5.534 1.00 41.01 H new ATOM 0 HG1 THR A 12 5.069 -20.668 -5.284 1.00 71.41 H new ATOM 0 HG21 THR A 12 4.078 -18.617 -6.009 1.00 14.20 H new ATOM 0 HG22 THR A 12 5.049 -17.586 -7.086 1.00 14.20 H new ATOM 0 HG23 THR A 12 4.372 -19.117 -7.691 1.00 14.20 H new ATOM 194 N ILE A 13 5.959 -19.389 -9.655 1.00 32.31 N ATOM 195 CA ILE A 13 5.378 -19.997 -10.845 1.00 75.24 C ATOM 196 C ILE A 13 6.417 -20.141 -11.952 1.00 55.13 C ATOM 197 O ILE A 13 6.298 -21.005 -12.822 1.00 12.34 O ATOM 198 CB ILE A 13 4.190 -19.173 -11.376 1.00 13.33 C ATOM 199 CG1 ILE A 13 3.144 -18.979 -10.276 1.00 33.02 C ATOM 200 CG2 ILE A 13 3.572 -19.853 -12.588 1.00 33.41 C ATOM 201 CD1 ILE A 13 2.576 -20.277 -9.746 1.00 61.34 C ATOM 0 H ILE A 13 5.881 -18.373 -9.619 1.00 32.31 H new ATOM 0 HA ILE A 13 5.022 -20.985 -10.552 1.00 75.24 H new ATOM 0 HB ILE A 13 4.555 -18.193 -11.682 1.00 13.33 H new ATOM 0 HG12 ILE A 13 3.594 -18.425 -9.452 1.00 33.02 H new ATOM 0 HG13 ILE A 13 2.330 -18.367 -10.664 1.00 33.02 H new ATOM 0 HG21 ILE A 13 2.734 -19.258 -12.951 1.00 33.41 H new ATOM 0 HG22 ILE A 13 4.320 -19.944 -13.375 1.00 33.41 H new ATOM 0 HG23 ILE A 13 3.218 -20.845 -12.308 1.00 33.41 H new ATOM 0 HD11 ILE A 13 1.841 -20.063 -8.970 1.00 61.34 H new ATOM 0 HD12 ILE A 13 2.097 -20.823 -10.558 1.00 61.34 H new ATOM 0 HD13 ILE A 13 3.380 -20.882 -9.327 1.00 61.34 H new ATOM 213 N PHE A 14 7.436 -19.290 -11.913 1.00 43.22 N ATOM 214 CA PHE A 14 8.498 -19.322 -12.913 1.00 32.14 C ATOM 215 C PHE A 14 9.508 -20.421 -12.597 1.00 61.34 C ATOM 216 O PHE A 14 9.748 -21.312 -13.413 1.00 53.41 O ATOM 217 CB PHE A 14 9.206 -17.967 -12.980 1.00 34.24 C ATOM 218 CG PHE A 14 10.371 -17.946 -13.927 1.00 10.01 C ATOM 219 CD1 PHE A 14 10.215 -18.335 -15.247 1.00 74.34 C ATOM 220 CD2 PHE A 14 11.623 -17.537 -13.497 1.00 20.13 C ATOM 221 CE1 PHE A 14 11.285 -18.317 -16.122 1.00 11.51 C ATOM 222 CE2 PHE A 14 12.697 -17.516 -14.367 1.00 13.14 C ATOM 223 CZ PHE A 14 12.528 -17.907 -15.680 1.00 72.25 C ATOM 0 H PHE A 14 7.550 -18.569 -11.200 1.00 43.22 H new ATOM 0 HA PHE A 14 8.045 -19.535 -13.881 1.00 32.14 H new ATOM 0 HB2 PHE A 14 8.488 -17.205 -13.283 1.00 34.24 H new ATOM 0 HB3 PHE A 14 9.554 -17.698 -11.983 1.00 34.24 H new ATOM 0 HD1 PHE A 14 9.245 -18.656 -15.597 1.00 74.34 H new ATOM 0 HD2 PHE A 14 11.761 -17.231 -12.470 1.00 20.13 H new ATOM 0 HE1 PHE A 14 11.150 -18.623 -17.149 1.00 11.51 H new ATOM 0 HE2 PHE A 14 13.668 -17.194 -14.020 1.00 13.14 H new ATOM 0 HZ PHE A 14 13.366 -17.892 -16.361 1.00 72.25 H new ATOM 233 N SER A 15 10.098 -20.351 -11.408 1.00 61.44 N ATOM 234 CA SER A 15 11.086 -21.337 -10.986 1.00 61.31 C ATOM 235 C SER A 15 10.491 -22.742 -10.997 1.00 13.03 C ATOM 236 O SER A 15 11.203 -23.728 -11.183 1.00 74.31 O ATOM 237 CB SER A 15 11.606 -21.002 -9.587 1.00 22.21 C ATOM 238 OG SER A 15 12.823 -21.678 -9.320 1.00 34.35 O ATOM 0 H SER A 15 9.909 -19.622 -10.720 1.00 61.44 H new ATOM 0 HA SER A 15 11.916 -21.308 -11.691 1.00 61.31 H new ATOM 0 HB2 SER A 15 11.757 -19.926 -9.500 1.00 22.21 H new ATOM 0 HB3 SER A 15 10.861 -21.281 -8.842 1.00 22.21 H new ATOM 0 HG SER A 15 13.142 -22.114 -10.138 1.00 34.35 H new ATOM 244 N ALA A 16 9.180 -22.824 -10.795 1.00 54.43 N ATOM 245 CA ALA A 16 8.487 -24.106 -10.783 1.00 71.04 C ATOM 246 C ALA A 16 8.611 -24.809 -12.131 1.00 35.21 C ATOM 247 O ALA A 16 8.532 -26.034 -12.212 1.00 62.23 O ATOM 248 CB ALA A 16 7.022 -23.911 -10.420 1.00 23.52 C ATOM 0 H ALA A 16 8.576 -22.017 -10.637 1.00 54.43 H new ATOM 0 HA ALA A 16 8.956 -24.738 -10.028 1.00 71.04 H new ATOM 0 HB1 ALA A 16 6.517 -24.877 -10.415 1.00 23.52 H new ATOM 0 HB2 ALA A 16 6.949 -23.458 -9.431 1.00 23.52 H new ATOM 0 HB3 ALA A 16 6.549 -23.258 -11.154 1.00 23.52 H new ATOM 254 N GLY A 17 8.804 -24.025 -13.187 1.00 54.12 N ATOM 255 CA GLY A 17 8.934 -24.591 -14.517 1.00 51.32 C ATOM 256 C GLY A 17 9.992 -25.674 -14.585 1.00 74.42 C ATOM 257 O GLY A 17 9.887 -26.603 -15.386 1.00 54.43 O ATOM 0 H GLY A 17 8.873 -23.008 -13.145 1.00 54.12 H new ATOM 0 HA2 GLY A 17 7.975 -25.005 -14.828 1.00 51.32 H new ATOM 0 HA3 GLY A 17 9.183 -23.799 -15.223 1.00 51.32 H new ATOM 261 N GLN A 18 11.014 -25.555 -13.744 1.00 35.42 N ATOM 262 CA GLN A 18 12.096 -26.532 -13.714 1.00 72.11 C ATOM 263 C GLN A 18 11.778 -27.667 -12.746 1.00 44.00 C ATOM 264 O GLN A 18 11.914 -28.843 -13.085 1.00 4.22 O ATOM 265 CB GLN A 18 13.409 -25.857 -13.315 1.00 22.43 C ATOM 266 CG GLN A 18 13.661 -24.542 -14.034 1.00 71.12 C ATOM 267 CD GLN A 18 13.039 -23.358 -13.321 1.00 32.14 C ATOM 268 OE1 GLN A 18 13.465 -22.984 -12.228 1.00 15.44 O ATOM 269 NE2 GLN A 18 12.025 -22.761 -13.937 1.00 21.25 N ATOM 0 H GLN A 18 11.116 -24.792 -13.075 1.00 35.42 H new ATOM 0 HA GLN A 18 12.201 -26.952 -14.714 1.00 72.11 H new ATOM 0 HB2 GLN A 18 13.404 -25.678 -12.240 1.00 22.43 H new ATOM 0 HB3 GLN A 18 14.235 -26.538 -13.521 1.00 22.43 H new ATOM 0 HG2 GLN A 18 14.735 -24.383 -14.126 1.00 71.12 H new ATOM 0 HG3 GLN A 18 13.260 -24.603 -15.046 1.00 71.12 H new ATOM 0 HE21 GLN A 18 11.705 -23.105 -14.842 1.00 21.25 H new ATOM 0 HE22 GLN A 18 11.567 -21.959 -13.505 1.00 21.25 H new ATOM 278 N LYS A 19 11.355 -27.307 -11.539 1.00 61.40 N ATOM 279 CA LYS A 19 11.017 -28.295 -10.521 1.00 1.43 C ATOM 280 C LYS A 19 9.915 -29.228 -11.012 1.00 41.21 C ATOM 281 O LYS A 19 9.845 -30.389 -10.608 1.00 61.30 O ATOM 282 CB LYS A 19 10.573 -27.598 -9.233 1.00 11.53 C ATOM 283 CG LYS A 19 11.598 -26.620 -8.686 1.00 4.34 C ATOM 284 CD LYS A 19 10.941 -25.524 -7.863 1.00 31.31 C ATOM 285 CE LYS A 19 11.918 -24.908 -6.874 1.00 10.24 C ATOM 286 NZ LYS A 19 11.570 -23.495 -6.558 1.00 12.25 N ATOM 0 H LYS A 19 11.238 -26.338 -11.242 1.00 61.40 H new ATOM 0 HA LYS A 19 11.908 -28.889 -10.318 1.00 1.43 H new ATOM 0 HB2 LYS A 19 9.640 -27.066 -9.421 1.00 11.53 H new ATOM 0 HB3 LYS A 19 10.363 -28.353 -8.475 1.00 11.53 H new ATOM 0 HG2 LYS A 19 12.320 -27.155 -8.070 1.00 4.34 H new ATOM 0 HG3 LYS A 19 12.152 -26.173 -9.511 1.00 4.34 H new ATOM 0 HD2 LYS A 19 10.557 -24.750 -8.527 1.00 31.31 H new ATOM 0 HD3 LYS A 19 10.087 -25.934 -7.325 1.00 31.31 H new ATOM 0 HE2 LYS A 19 11.923 -25.495 -5.955 1.00 10.24 H new ATOM 0 HE3 LYS A 19 12.926 -24.950 -7.285 1.00 10.24 H new ATOM 0 HZ1 LYS A 19 12.259 -23.111 -5.881 1.00 12.25 H new ATOM 0 HZ2 LYS A 19 11.589 -22.929 -7.430 1.00 12.25 H new ATOM 0 HZ3 LYS A 19 10.618 -23.457 -6.142 1.00 12.25 H new ATOM 300 N LEU A 20 9.057 -28.714 -11.886 1.00 42.24 N ATOM 301 CA LEU A 20 7.959 -29.502 -12.435 1.00 31.03 C ATOM 302 C LEU A 20 8.397 -30.246 -13.692 1.00 63.00 C ATOM 303 O LEU A 20 7.579 -30.844 -14.389 1.00 33.22 O ATOM 304 CB LEU A 20 6.766 -28.599 -12.752 1.00 51.15 C ATOM 305 CG LEU A 20 5.804 -28.325 -11.596 1.00 22.44 C ATOM 306 CD1 LEU A 20 5.041 -29.588 -11.226 1.00 52.32 C ATOM 307 CD2 LEU A 20 6.560 -27.785 -10.390 1.00 51.13 C ATOM 0 H LEU A 20 9.100 -27.755 -12.230 1.00 42.24 H new ATOM 0 HA LEU A 20 7.662 -30.236 -11.686 1.00 31.03 H new ATOM 0 HB2 LEU A 20 7.146 -27.644 -13.116 1.00 51.15 H new ATOM 0 HB3 LEU A 20 6.202 -29.050 -13.568 1.00 51.15 H new ATOM 0 HG LEU A 20 5.085 -27.571 -11.917 1.00 22.44 H new ATOM 0 HD11 LEU A 20 4.361 -29.374 -10.401 1.00 52.32 H new ATOM 0 HD12 LEU A 20 4.469 -29.933 -12.087 1.00 52.32 H new ATOM 0 HD13 LEU A 20 5.745 -30.363 -10.924 1.00 52.32 H new ATOM 0 HD21 LEU A 20 5.860 -27.596 -9.577 1.00 51.13 H new ATOM 0 HD22 LEU A 20 7.301 -28.516 -10.068 1.00 51.13 H new ATOM 0 HD23 LEU A 20 7.061 -26.856 -10.661 1.00 51.13 H new