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 Single : A 4 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.052) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0.42) USER MOD Single : A 11 GLN : amide:sc= -3.04! K(o=-3!,f=-1.3) 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= -0.043 X(o=-0.043,f=-0.47) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 6.234 -4.027 -3.060 1.00 55.43 N ATOM 33 CA TRP A 3 6.743 -4.450 -4.360 1.00 0.22 C ATOM 34 C TRP A 3 7.442 -5.801 -4.257 1.00 32.02 C ATOM 35 O TRP A 3 7.209 -6.695 -5.070 1.00 61.43 O ATOM 36 CB TRP A 3 7.709 -3.403 -4.917 1.00 63.21 C ATOM 37 CG TRP A 3 7.018 -2.218 -5.519 1.00 50.53 C ATOM 38 CD1 TRP A 3 6.324 -1.248 -4.853 1.00 72.13 C ATOM 39 CD2 TRP A 3 6.953 -1.878 -6.909 1.00 10.34 C ATOM 40 NE1 TRP A 3 5.831 -0.326 -5.745 1.00 61.11 N ATOM 41 CE2 TRP A 3 6.204 -0.689 -7.012 1.00 60.21 C ATOM 42 CE3 TRP A 3 7.456 -2.460 -8.075 1.00 22.32 C ATOM 43 CZ2 TRP A 3 5.947 -0.076 -8.235 1.00 52.04 C ATOM 44 CZ3 TRP A 3 7.200 -1.851 -9.288 1.00 52.31 C ATOM 45 CH2 TRP A 3 6.451 -0.668 -9.361 1.00 65.21 C ATOM 0 HA TRP A 3 5.896 -4.551 -5.039 1.00 0.22 H new ATOM 0 HB2 TRP A 3 8.366 -3.063 -4.117 1.00 63.21 H new ATOM 0 HB3 TRP A 3 8.342 -3.868 -5.673 1.00 63.21 H new ATOM 0 HD1 TRP A 3 6.183 -1.211 -3.783 1.00 72.13 H new ATOM 0 HE1 TRP A 3 5.277 0.496 -5.503 1.00 61.11 H new ATOM 0 HE3 TRP A 3 8.035 -3.370 -8.029 1.00 22.32 H new ATOM 0 HZ2 TRP A 3 5.370 0.835 -8.293 1.00 52.04 H new ATOM 0 HZ3 TRP A 3 7.583 -2.294 -10.196 1.00 52.31 H new ATOM 0 HH2 TRP A 3 6.268 -0.215 -10.324 1.00 65.21 H new ATOM 56 N LYS A 4 8.299 -5.944 -3.252 1.00 2.21 N ATOM 57 CA LYS A 4 9.031 -7.187 -3.041 1.00 44.01 C ATOM 58 C LYS A 4 8.073 -8.349 -2.803 1.00 31.31 C ATOM 59 O LYS A 4 8.370 -9.491 -3.151 1.00 24.53 O ATOM 60 CB LYS A 4 9.985 -7.046 -1.852 1.00 75.10 C ATOM 61 CG LYS A 4 11.094 -6.034 -2.079 1.00 23.24 C ATOM 62 CD LYS A 4 12.193 -6.600 -2.962 1.00 61.14 C ATOM 63 CE LYS A 4 12.943 -5.498 -3.694 1.00 42.31 C ATOM 64 NZ LYS A 4 13.513 -4.495 -2.752 1.00 50.11 N ATOM 0 H LYS A 4 8.504 -5.214 -2.570 1.00 2.21 H new ATOM 0 HA LYS A 4 9.610 -7.395 -3.941 1.00 44.01 H new ATOM 0 HB2 LYS A 4 9.413 -6.755 -0.971 1.00 75.10 H new ATOM 0 HB3 LYS A 4 10.430 -8.018 -1.636 1.00 75.10 H new ATOM 0 HG2 LYS A 4 10.681 -5.137 -2.541 1.00 23.24 H new ATOM 0 HG3 LYS A 4 11.515 -5.733 -1.120 1.00 23.24 H new ATOM 0 HD2 LYS A 4 12.891 -7.174 -2.353 1.00 61.14 H new ATOM 0 HD3 LYS A 4 11.760 -7.290 -3.686 1.00 61.14 H new ATOM 0 HE2 LYS A 4 13.746 -5.937 -4.287 1.00 42.31 H new ATOM 0 HE3 LYS A 4 12.268 -5.000 -4.390 1.00 42.31 H new ATOM 0 HZ1 LYS A 4 14.154 -3.859 -3.268 1.00 50.11 H new ATOM 0 HZ2 LYS A 4 12.743 -3.940 -2.328 1.00 50.11 H new ATOM 0 HZ3 LYS A 4 14.041 -4.984 -2.001 1.00 50.11 H new ATOM 78 N GLU A 5 6.922 -8.049 -2.209 1.00 72.33 N ATOM 79 CA GLU A 5 5.920 -9.070 -1.926 1.00 62.51 C ATOM 80 C GLU A 5 5.266 -9.562 -3.214 1.00 34.52 C ATOM 81 O GLU A 5 4.790 -10.696 -3.288 1.00 51.51 O ATOM 82 CB GLU A 5 4.854 -8.521 -0.977 1.00 14.14 C ATOM 83 CG GLU A 5 5.413 -8.029 0.348 1.00 51.34 C ATOM 84 CD GLU A 5 5.522 -9.133 1.381 1.00 11.33 C ATOM 85 OE1 GLU A 5 6.284 -10.094 1.144 1.00 12.51 O ATOM 86 OE2 GLU A 5 4.846 -9.036 2.427 1.00 72.44 O ATOM 0 H GLU A 5 6.661 -7.108 -1.915 1.00 72.33 H new ATOM 0 HA GLU A 5 6.421 -9.912 -1.449 1.00 62.51 H new ATOM 0 HB2 GLU A 5 4.331 -7.701 -1.468 1.00 14.14 H new ATOM 0 HB3 GLU A 5 4.116 -9.300 -0.784 1.00 14.14 H new ATOM 0 HG2 GLU A 5 6.398 -7.593 0.183 1.00 51.34 H new ATOM 0 HG3 GLU A 5 4.774 -7.236 0.736 1.00 51.34 H new ATOM 93 N VAL A 6 5.245 -8.702 -4.227 1.00 11.34 N ATOM 94 CA VAL A 6 4.650 -9.047 -5.512 1.00 33.52 C ATOM 95 C VAL A 6 5.483 -10.097 -6.239 1.00 2.40 C ATOM 96 O VAL A 6 5.003 -11.191 -6.534 1.00 63.14 O ATOM 97 CB VAL A 6 4.503 -7.808 -6.414 1.00 45.03 C ATOM 98 CG1 VAL A 6 3.894 -8.192 -7.754 1.00 40.41 C ATOM 99 CG2 VAL A 6 3.666 -6.742 -5.724 1.00 33.52 C ATOM 0 H VAL A 6 5.634 -7.760 -4.182 1.00 11.34 H new ATOM 0 HA VAL A 6 3.660 -9.453 -5.303 1.00 33.52 H new ATOM 0 HB VAL A 6 5.495 -7.395 -6.598 1.00 45.03 H new ATOM 0 HG11 VAL A 6 3.798 -7.303 -8.378 1.00 40.41 H new ATOM 0 HG12 VAL A 6 4.538 -8.917 -8.252 1.00 40.41 H new ATOM 0 HG13 VAL A 6 2.909 -8.631 -7.594 1.00 40.41 H new ATOM 0 HG21 VAL A 6 3.573 -5.874 -6.376 1.00 33.52 H new ATOM 0 HG22 VAL A 6 2.675 -7.141 -5.507 1.00 33.52 H new ATOM 0 HG23 VAL A 6 4.149 -6.446 -4.793 1.00 33.52 H new ATOM 109 N VAL A 7 6.736 -9.755 -6.525 1.00 32.32 N ATOM 110 CA VAL A 7 7.638 -10.668 -7.216 1.00 60.34 C ATOM 111 C VAL A 7 7.704 -12.017 -6.508 1.00 41.14 C ATOM 112 O VAL A 7 7.817 -13.060 -7.151 1.00 23.53 O ATOM 113 CB VAL A 7 9.059 -10.084 -7.317 1.00 44.41 C ATOM 114 CG1 VAL A 7 9.957 -10.999 -8.136 1.00 31.24 C ATOM 115 CG2 VAL A 7 9.019 -8.687 -7.918 1.00 40.30 C ATOM 0 H VAL A 7 7.149 -8.853 -6.289 1.00 32.32 H new ATOM 0 HA VAL A 7 7.238 -10.807 -8.220 1.00 60.34 H new ATOM 0 HB VAL A 7 9.475 -10.012 -6.312 1.00 44.41 H new ATOM 0 HG11 VAL A 7 10.957 -10.569 -8.196 1.00 31.24 H new ATOM 0 HG12 VAL A 7 10.011 -11.978 -7.659 1.00 31.24 H new ATOM 0 HG13 VAL A 7 9.548 -11.107 -9.140 1.00 31.24 H new ATOM 0 HG21 VAL A 7 10.032 -8.289 -7.982 1.00 40.30 H new ATOM 0 HG22 VAL A 7 8.583 -8.733 -8.916 1.00 40.30 H new ATOM 0 HG23 VAL A 7 8.413 -8.037 -7.287 1.00 40.30 H new ATOM 125 N GLN A 8 7.632 -11.987 -5.182 1.00 0.34 N ATOM 126 CA GLN A 8 7.684 -13.208 -4.386 1.00 51.33 C ATOM 127 C GLN A 8 6.603 -14.190 -4.825 1.00 54.51 C ATOM 128 O GLN A 8 6.745 -15.400 -4.658 1.00 11.12 O ATOM 129 CB GLN A 8 7.521 -12.881 -2.901 1.00 35.12 C ATOM 130 CG GLN A 8 7.727 -14.079 -1.988 1.00 63.23 C ATOM 131 CD GLN A 8 7.177 -13.853 -0.594 1.00 11.40 C ATOM 132 OE1 GLN A 8 7.903 -13.448 0.314 1.00 0.43 O ATOM 133 NE2 GLN A 8 5.887 -14.113 -0.417 1.00 30.31 N ATOM 0 H GLN A 8 7.537 -11.131 -4.636 1.00 0.34 H new ATOM 0 HA GLN A 8 8.657 -13.673 -4.543 1.00 51.33 H new ATOM 0 HB2 GLN A 8 8.232 -12.101 -2.629 1.00 35.12 H new ATOM 0 HB3 GLN A 8 6.523 -12.475 -2.734 1.00 35.12 H new ATOM 0 HG2 GLN A 8 7.245 -14.952 -2.427 1.00 63.23 H new ATOM 0 HG3 GLN A 8 8.792 -14.302 -1.922 1.00 63.23 H new ATOM 0 HE21 GLN A 8 5.322 -14.447 -1.198 1.00 30.31 H new ATOM 0 HE22 GLN A 8 5.461 -13.979 0.500 1.00 30.31 H new ATOM 142 N ASN A 9 5.521 -13.659 -5.387 1.00 63.03 N ATOM 143 CA ASN A 9 4.415 -14.489 -5.849 1.00 72.15 C ATOM 144 C ASN A 9 4.661 -14.980 -7.273 1.00 54.31 C ATOM 145 O ASN A 9 4.150 -16.023 -7.678 1.00 55.23 O ATOM 146 CB ASN A 9 3.102 -13.706 -5.787 1.00 71.04 C ATOM 147 CG ASN A 9 2.485 -13.720 -4.402 1.00 61.31 C ATOM 148 OD1 ASN A 9 2.741 -12.834 -3.587 1.00 42.33 O ATOM 149 ND2 ASN A 9 1.667 -14.730 -4.129 1.00 65.51 N ATOM 0 H ASN A 9 5.387 -12.658 -5.533 1.00 63.03 H new ATOM 0 HA ASN A 9 4.345 -15.356 -5.192 1.00 72.15 H new ATOM 0 HB2 ASN A 9 3.282 -12.675 -6.091 1.00 71.04 H new ATOM 0 HB3 ASN A 9 2.395 -14.130 -6.501 1.00 71.04 H new ATOM 0 HD21 ASN A 9 1.222 -14.793 -3.213 1.00 65.51 H new ATOM 0 HD22 ASN A 9 1.483 -15.443 -4.835 1.00 65.51 H new ATOM 156 N GLY A 10 5.448 -14.219 -8.028 1.00 31.11 N ATOM 157 CA GLY A 10 5.748 -14.593 -9.398 1.00 4.34 C ATOM 158 C GLY A 10 6.953 -15.507 -9.498 1.00 42.13 C ATOM 159 O GLY A 10 7.120 -16.216 -10.490 1.00 30.41 O ATOM 0 H GLY A 10 5.883 -13.351 -7.716 1.00 31.11 H new ATOM 0 HA2 GLY A 10 4.881 -15.090 -9.834 1.00 4.34 H new ATOM 0 HA3 GLY A 10 5.928 -13.693 -9.986 1.00 4.34 H new ATOM 163 N GLN A 11 7.795 -15.489 -8.470 1.00 44.22 N ATOM 164 CA GLN A 11 8.992 -16.321 -8.449 1.00 63.31 C ATOM 165 C GLN A 11 8.680 -17.709 -7.900 1.00 23.50 C ATOM 166 O GLN A 11 9.210 -18.713 -8.380 1.00 13.43 O ATOM 167 CB GLN A 11 10.084 -15.660 -7.606 1.00 63.04 C ATOM 168 CG GLN A 11 9.700 -15.477 -6.147 1.00 75.02 C ATOM 169 CD GLN A 11 10.757 -14.736 -5.353 1.00 63.12 C ATOM 170 OE1 GLN A 11 11.281 -15.250 -4.364 1.00 41.24 O ATOM 171 NE2 GLN A 11 11.078 -13.521 -5.783 1.00 34.10 N ATOM 0 H GLN A 11 7.670 -14.908 -7.641 1.00 44.22 H new ATOM 0 HA GLN A 11 9.348 -16.427 -9.474 1.00 63.31 H new ATOM 0 HB2 GLN A 11 10.990 -16.264 -7.662 1.00 63.04 H new ATOM 0 HB3 GLN A 11 10.323 -14.687 -8.035 1.00 63.04 H new ATOM 0 HG2 GLN A 11 8.758 -14.931 -6.089 1.00 75.02 H new ATOM 0 HG3 GLN A 11 9.530 -16.454 -5.695 1.00 75.02 H new ATOM 0 HE21 GLN A 11 10.619 -13.134 -6.607 1.00 34.10 H new ATOM 0 HE22 GLN A 11 11.784 -12.975 -5.289 1.00 34.10 H new ATOM 180 N THR A 12 7.817 -17.761 -6.890 1.00 42.10 N ATOM 181 CA THR A 12 7.436 -19.025 -6.274 1.00 72.53 C ATOM 182 C THR A 12 6.973 -20.030 -7.323 1.00 72.11 C ATOM 183 O THR A 12 7.124 -21.239 -7.147 1.00 62.41 O ATOM 184 CB THR A 12 6.314 -18.829 -5.237 1.00 71.51 C ATOM 185 OG1 THR A 12 5.802 -20.101 -4.823 1.00 22.13 O ATOM 186 CG2 THR A 12 5.186 -17.986 -5.813 1.00 21.44 C ATOM 0 H THR A 12 7.369 -16.941 -6.481 1.00 42.10 H new ATOM 0 HA THR A 12 8.322 -19.411 -5.771 1.00 72.53 H new ATOM 0 HB THR A 12 6.732 -18.308 -4.376 1.00 71.51 H new ATOM 0 HG1 THR A 12 5.090 -19.968 -4.163 1.00 22.13 H new ATOM 0 HG21 THR A 12 4.405 -17.861 -5.063 1.00 21.44 H new ATOM 0 HG22 THR A 12 5.573 -17.008 -6.100 1.00 21.44 H new ATOM 0 HG23 THR A 12 4.771 -18.484 -6.689 1.00 21.44 H new ATOM 194 N ILE A 13 6.409 -19.522 -8.414 1.00 31.33 N ATOM 195 CA ILE A 13 5.926 -20.376 -9.492 1.00 33.34 C ATOM 196 C ILE A 13 7.003 -20.588 -10.550 1.00 53.12 C ATOM 197 O ILE A 13 6.999 -21.591 -11.263 1.00 73.45 O ATOM 198 CB ILE A 13 4.673 -19.782 -10.162 1.00 33.32 C ATOM 199 CG1 ILE A 13 3.560 -19.588 -9.130 1.00 55.23 C ATOM 200 CG2 ILE A 13 4.201 -20.682 -11.295 1.00 3.33 C ATOM 201 CD1 ILE A 13 3.167 -20.863 -8.417 1.00 41.21 C ATOM 0 H ILE A 13 6.275 -18.524 -8.575 1.00 31.33 H new ATOM 0 HA ILE A 13 5.668 -21.335 -9.043 1.00 33.34 H new ATOM 0 HB ILE A 13 4.929 -18.809 -10.580 1.00 33.32 H new ATOM 0 HG12 ILE A 13 3.884 -18.854 -8.392 1.00 55.23 H new ATOM 0 HG13 ILE A 13 2.683 -19.174 -9.627 1.00 55.23 H new ATOM 0 HG21 ILE A 13 3.315 -20.249 -11.759 1.00 3.33 H new ATOM 0 HG22 ILE A 13 4.992 -20.775 -12.040 1.00 3.33 H new ATOM 0 HG23 ILE A 13 3.958 -21.668 -10.899 1.00 3.33 H new ATOM 0 HD11 ILE A 13 2.374 -20.650 -7.701 1.00 41.21 H new ATOM 0 HD12 ILE A 13 2.812 -21.592 -9.145 1.00 41.21 H new ATOM 0 HD13 ILE A 13 4.032 -21.267 -7.891 1.00 41.21 H new ATOM 213 N PHE A 14 7.926 -19.637 -10.646 1.00 13.43 N ATOM 214 CA PHE A 14 9.011 -19.719 -11.617 1.00 14.33 C ATOM 215 C PHE A 14 10.080 -20.704 -11.155 1.00 63.10 C ATOM 216 O PHE A 14 10.396 -21.666 -11.854 1.00 64.54 O ATOM 217 CB PHE A 14 9.633 -18.338 -11.836 1.00 22.35 C ATOM 218 CG PHE A 14 10.305 -18.188 -13.171 1.00 35.33 C ATOM 219 CD1 PHE A 14 11.663 -18.425 -13.309 1.00 33.04 C ATOM 220 CD2 PHE A 14 9.577 -17.810 -14.288 1.00 24.01 C ATOM 221 CE1 PHE A 14 12.284 -18.288 -14.536 1.00 34.31 C ATOM 222 CE2 PHE A 14 10.193 -17.672 -15.518 1.00 33.13 C ATOM 223 CZ PHE A 14 11.548 -17.910 -15.642 1.00 34.33 C ATOM 0 H PHE A 14 7.944 -18.800 -10.063 1.00 13.43 H new ATOM 0 HA PHE A 14 8.596 -20.076 -12.560 1.00 14.33 H new ATOM 0 HB2 PHE A 14 8.856 -17.579 -11.742 1.00 22.35 H new ATOM 0 HB3 PHE A 14 10.362 -18.147 -11.048 1.00 22.35 H new ATOM 0 HD1 PHE A 14 12.243 -18.720 -12.447 1.00 33.04 H new ATOM 0 HD2 PHE A 14 8.518 -17.621 -14.197 1.00 24.01 H new ATOM 0 HE1 PHE A 14 13.343 -18.476 -14.630 1.00 34.31 H new ATOM 0 HE2 PHE A 14 9.615 -17.378 -16.382 1.00 33.13 H new ATOM 0 HZ PHE A 14 12.031 -17.801 -16.602 1.00 34.33 H new ATOM 233 N SER A 15 10.634 -20.456 -9.973 1.00 3.15 N ATOM 234 CA SER A 15 11.672 -21.318 -9.418 1.00 53.23 C ATOM 235 C SER A 15 11.162 -22.747 -9.258 1.00 43.02 C ATOM 236 O SER A 15 11.862 -23.707 -9.581 1.00 54.30 O ATOM 237 CB SER A 15 12.144 -20.778 -8.067 1.00 65.40 C ATOM 238 OG SER A 15 13.355 -21.397 -7.666 1.00 34.20 O ATOM 0 H SER A 15 10.382 -19.665 -9.380 1.00 3.15 H new ATOM 0 HA SER A 15 12.513 -21.326 -10.111 1.00 53.23 H new ATOM 0 HB2 SER A 15 12.287 -19.699 -8.133 1.00 65.40 H new ATOM 0 HB3 SER A 15 11.376 -20.952 -7.314 1.00 65.40 H new ATOM 0 HG SER A 15 13.637 -21.034 -6.800 1.00 34.20 H new ATOM 244 N ALA A 16 9.939 -22.880 -8.757 1.00 55.50 N ATOM 245 CA ALA A 16 9.333 -24.190 -8.555 1.00 65.23 C ATOM 246 C ALA A 16 9.299 -24.985 -9.856 1.00 52.13 C ATOM 247 O ALA A 16 9.260 -26.214 -9.843 1.00 62.52 O ATOM 248 CB ALA A 16 7.930 -24.042 -7.988 1.00 14.33 C ATOM 0 H ALA A 16 9.347 -22.095 -8.483 1.00 55.50 H new ATOM 0 HA ALA A 16 9.945 -24.739 -7.839 1.00 65.23 H new ATOM 0 HB1 ALA A 16 7.490 -25.029 -7.843 1.00 14.33 H new ATOM 0 HB2 ALA A 16 7.977 -23.521 -7.032 1.00 14.33 H new ATOM 0 HB3 ALA A 16 7.315 -23.470 -8.683 1.00 14.33 H new ATOM 254 N GLY A 17 9.312 -24.274 -10.980 1.00 2.43 N ATOM 255 CA GLY A 17 9.281 -24.930 -12.274 1.00 10.14 C ATOM 256 C GLY A 17 10.453 -25.870 -12.476 1.00 1.35 C ATOM 257 O GLY A 17 10.408 -26.752 -13.332 1.00 70.20 O ATOM 0 H GLY A 17 9.343 -23.255 -11.017 1.00 2.43 H new ATOM 0 HA2 GLY A 17 8.350 -25.489 -12.372 1.00 10.14 H new ATOM 0 HA3 GLY A 17 9.285 -24.175 -13.061 1.00 10.14 H new ATOM 261 N GLN A 18 11.505 -25.679 -11.686 1.00 42.02 N ATOM 262 CA GLN A 18 12.695 -26.516 -11.785 1.00 2.22 C ATOM 263 C GLN A 18 12.565 -27.753 -10.902 1.00 44.14 C ATOM 264 O GLN A 18 12.842 -28.871 -11.337 1.00 71.04 O ATOM 265 CB GLN A 18 13.939 -25.719 -11.387 1.00 20.21 C ATOM 266 CG GLN A 18 14.067 -24.389 -12.111 1.00 14.43 C ATOM 267 CD GLN A 18 14.048 -24.540 -13.619 1.00 34.51 C ATOM 268 OE1 GLN A 18 14.555 -25.522 -14.162 1.00 21.20 O ATOM 269 NE2 GLN A 18 13.460 -23.567 -14.305 1.00 3.11 N ATOM 0 H GLN A 18 11.557 -24.953 -10.971 1.00 42.02 H new ATOM 0 HA GLN A 18 12.796 -26.840 -12.821 1.00 2.22 H new ATOM 0 HB2 GLN A 18 13.915 -25.537 -10.312 1.00 20.21 H new ATOM 0 HB3 GLN A 18 14.825 -26.320 -11.589 1.00 20.21 H new ATOM 0 HG2 GLN A 18 13.252 -23.734 -11.805 1.00 14.43 H new ATOM 0 HG3 GLN A 18 14.996 -23.904 -11.810 1.00 14.43 H new ATOM 0 HE21 GLN A 18 13.053 -22.771 -13.814 1.00 3.11 H new ATOM 0 HE22 GLN A 18 13.416 -23.615 -15.323 1.00 3.11 H new ATOM 278 N LYS A 19 12.143 -27.545 -9.660 1.00 23.53 N ATOM 279 CA LYS A 19 11.975 -28.643 -8.715 1.00 24.31 C ATOM 280 C LYS A 19 10.825 -29.552 -9.136 1.00 21.33 C ATOM 281 O LYS A 19 10.855 -30.760 -8.896 1.00 63.23 O ATOM 282 CB LYS A 19 11.720 -28.098 -7.308 1.00 1.11 C ATOM 283 CG LYS A 19 10.321 -27.538 -7.117 1.00 70.51 C ATOM 284 CD LYS A 19 10.104 -27.052 -5.694 1.00 22.00 C ATOM 285 CE LYS A 19 10.711 -25.674 -5.478 1.00 33.15 C ATOM 286 NZ LYS A 19 11.090 -25.452 -4.055 1.00 32.24 N ATOM 0 H LYS A 19 11.911 -26.626 -9.284 1.00 23.53 H new ATOM 0 HA LYS A 19 12.894 -29.229 -8.710 1.00 24.31 H new ATOM 0 HB2 LYS A 19 11.885 -28.895 -6.583 1.00 1.11 H new ATOM 0 HB3 LYS A 19 12.448 -27.316 -7.093 1.00 1.11 H new ATOM 0 HG2 LYS A 19 10.160 -26.714 -7.812 1.00 70.51 H new ATOM 0 HG3 LYS A 19 9.585 -28.306 -7.356 1.00 70.51 H new ATOM 0 HD2 LYS A 19 9.036 -27.018 -5.479 1.00 22.00 H new ATOM 0 HD3 LYS A 19 10.548 -27.760 -4.995 1.00 22.00 H new ATOM 0 HE2 LYS A 19 11.592 -25.562 -6.110 1.00 33.15 H new ATOM 0 HE3 LYS A 19 9.997 -24.910 -5.787 1.00 33.15 H new ATOM 0 HZ1 LYS A 19 11.500 -24.502 -3.949 1.00 32.24 H new ATOM 0 HZ2 LYS A 19 10.245 -25.534 -3.454 1.00 32.24 H new ATOM 0 HZ3 LYS A 19 11.790 -26.165 -3.767 1.00 32.24 H new ATOM 300 N LEU A 20 9.813 -28.965 -9.765 1.00 30.24 N ATOM 301 CA LEU A 20 8.653 -29.723 -10.221 1.00 13.23 C ATOM 302 C LEU A 20 8.877 -30.267 -11.628 1.00 35.01 C ATOM 303 O LEU A 20 7.961 -30.803 -12.250 1.00 73.41 O ATOM 304 CB LEU A 20 7.402 -28.843 -10.195 1.00 11.41 C ATOM 305 CG LEU A 20 6.855 -28.493 -8.810 1.00 65.12 C ATOM 306 CD1 LEU A 20 5.604 -27.638 -8.931 1.00 11.44 C ATOM 307 CD2 LEU A 20 6.564 -29.759 -8.017 1.00 4.42 C ATOM 0 H LEU A 20 9.772 -27.967 -9.971 1.00 30.24 H new ATOM 0 HA LEU A 20 8.511 -30.566 -9.544 1.00 13.23 H new ATOM 0 HB2 LEU A 20 7.625 -27.915 -10.721 1.00 11.41 H new ATOM 0 HB3 LEU A 20 6.616 -29.347 -10.757 1.00 11.41 H new ATOM 0 HG LEU A 20 7.612 -27.919 -8.275 1.00 65.12 H new ATOM 0 HD11 LEU A 20 5.229 -27.399 -7.936 1.00 11.44 H new ATOM 0 HD12 LEU A 20 5.844 -26.715 -9.460 1.00 11.44 H new ATOM 0 HD13 LEU A 20 4.841 -28.186 -9.484 1.00 11.44 H new ATOM 0 HD21 LEU A 20 6.176 -29.492 -7.034 1.00 4.42 H new ATOM 0 HD22 LEU A 20 5.825 -30.359 -8.548 1.00 4.42 H new ATOM 0 HD23 LEU A 20 7.482 -30.334 -7.900 1.00 4.42 H new