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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.954 K(o=-0.95,f=-1.5) USER MOD Single : A 9 ASN : amide:sc= -0.0766 X(o=-0.077,f=-0.064) USER MOD Single : A 11 GLN : amide:sc= -1.02 X(o=-1,f=-1.5) 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=-0.00585 X(o=-0.0059,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -115:sc= -0.17 (180deg=-1.49) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 8.697 -4.190 -3.297 1.00 5.12 N ATOM 33 CA TRP A 3 8.871 -4.858 -4.582 1.00 1.13 C ATOM 34 C TRP A 3 9.248 -6.322 -4.387 1.00 60.52 C ATOM 35 O TRP A 3 8.837 -7.188 -5.160 1.00 51.14 O ATOM 36 CB TRP A 3 9.944 -4.148 -5.408 1.00 45.40 C ATOM 37 CG TRP A 3 9.493 -2.830 -5.961 1.00 2.43 C ATOM 38 CD1 TRP A 3 9.661 -1.601 -5.389 1.00 51.42 C ATOM 39 CD2 TRP A 3 8.798 -2.610 -7.193 1.00 2.31 C ATOM 40 NE1 TRP A 3 9.112 -0.630 -6.192 1.00 50.10 N ATOM 41 CE2 TRP A 3 8.577 -1.223 -7.305 1.00 3.00 C ATOM 42 CE3 TRP A 3 8.343 -3.449 -8.213 1.00 51.35 C ATOM 43 CZ2 TRP A 3 7.920 -0.660 -8.396 1.00 4.12 C ATOM 44 CZ3 TRP A 3 7.691 -2.888 -9.295 1.00 71.43 C ATOM 45 CH2 TRP A 3 7.485 -1.505 -9.380 1.00 42.13 C ATOM 0 HA TRP A 3 7.923 -4.814 -5.118 1.00 1.13 H new ATOM 0 HB2 TRP A 3 10.826 -3.991 -4.787 1.00 45.40 H new ATOM 0 HB3 TRP A 3 10.246 -4.795 -6.231 1.00 45.40 H new ATOM 0 HD1 TRP A 3 10.153 -1.419 -4.445 1.00 51.42 H new ATOM 0 HE1 TRP A 3 9.104 0.370 -5.992 1.00 50.10 H new ATOM 0 HE3 TRP A 3 8.498 -4.516 -8.157 1.00 51.35 H new ATOM 0 HZ2 TRP A 3 7.760 0.406 -8.463 1.00 4.12 H new ATOM 0 HZ3 TRP A 3 7.334 -3.527 -10.089 1.00 71.43 H new ATOM 0 HH2 TRP A 3 6.973 -1.098 -10.239 1.00 42.13 H new ATOM 56 N LYS A 4 10.032 -6.594 -3.350 1.00 24.42 N ATOM 57 CA LYS A 4 10.464 -7.955 -3.052 1.00 41.13 C ATOM 58 C LYS A 4 9.268 -8.896 -2.955 1.00 33.24 C ATOM 59 O LYS A 4 9.258 -9.966 -3.562 1.00 21.42 O ATOM 60 CB LYS A 4 11.259 -7.985 -1.745 1.00 35.44 C ATOM 61 CG LYS A 4 12.726 -7.632 -1.916 1.00 33.00 C ATOM 62 CD LYS A 4 13.497 -8.760 -2.581 1.00 51.44 C ATOM 63 CE LYS A 4 14.805 -8.264 -3.178 1.00 41.21 C ATOM 64 NZ LYS A 4 14.633 -7.798 -4.582 1.00 62.42 N ATOM 0 H LYS A 4 10.382 -5.889 -2.701 1.00 24.42 H new ATOM 0 HA LYS A 4 11.104 -8.293 -3.867 1.00 41.13 H new ATOM 0 HB2 LYS A 4 10.807 -7.289 -1.039 1.00 35.44 H new ATOM 0 HB3 LYS A 4 11.182 -8.980 -1.306 1.00 35.44 H new ATOM 0 HG2 LYS A 4 12.816 -6.726 -2.515 1.00 33.00 H new ATOM 0 HG3 LYS A 4 13.165 -7.415 -0.942 1.00 33.00 H new ATOM 0 HD2 LYS A 4 13.703 -9.542 -1.850 1.00 51.44 H new ATOM 0 HD3 LYS A 4 12.885 -9.208 -3.364 1.00 51.44 H new ATOM 0 HE2 LYS A 4 15.195 -7.448 -2.570 1.00 41.21 H new ATOM 0 HE3 LYS A 4 15.544 -9.065 -3.149 1.00 41.21 H new ATOM 0 HZ1 LYS A 4 15.547 -7.468 -4.953 1.00 62.42 H new ATOM 0 HZ2 LYS A 4 14.285 -8.583 -5.168 1.00 62.42 H new ATOM 0 HZ3 LYS A 4 13.947 -7.017 -4.607 1.00 62.42 H new ATOM 78 N GLU A 5 8.261 -8.489 -2.188 1.00 51.10 N ATOM 79 CA GLU A 5 7.060 -9.297 -2.013 1.00 12.13 C ATOM 80 C GLU A 5 6.292 -9.422 -3.325 1.00 71.24 C ATOM 81 O GLU A 5 5.623 -10.425 -3.573 1.00 73.40 O ATOM 82 CB GLU A 5 6.159 -8.685 -0.938 1.00 54.44 C ATOM 83 CG GLU A 5 4.999 -9.579 -0.534 1.00 61.41 C ATOM 84 CD GLU A 5 5.454 -10.837 0.181 1.00 44.13 C ATOM 85 OE1 GLU A 5 6.361 -10.738 1.034 1.00 60.30 O ATOM 86 OE2 GLU A 5 4.905 -11.919 -0.113 1.00 52.00 O ATOM 0 H GLU A 5 8.253 -7.605 -1.679 1.00 51.10 H new ATOM 0 HA GLU A 5 7.367 -10.294 -1.696 1.00 12.13 H new ATOM 0 HB2 GLU A 5 6.760 -8.463 -0.056 1.00 54.44 H new ATOM 0 HB3 GLU A 5 5.765 -7.736 -1.303 1.00 54.44 H new ATOM 0 HG2 GLU A 5 4.324 -9.021 0.115 1.00 61.41 H new ATOM 0 HG3 GLU A 5 4.432 -9.856 -1.423 1.00 61.41 H new ATOM 93 N VAL A 6 6.393 -8.395 -4.164 1.00 21.53 N ATOM 94 CA VAL A 6 5.709 -8.390 -5.451 1.00 43.44 C ATOM 95 C VAL A 6 6.301 -9.432 -6.393 1.00 23.42 C ATOM 96 O VAL A 6 5.576 -10.224 -6.995 1.00 31.22 O ATOM 97 CB VAL A 6 5.788 -7.005 -6.122 1.00 75.21 C ATOM 98 CG1 VAL A 6 5.091 -7.027 -7.474 1.00 52.41 C ATOM 99 CG2 VAL A 6 5.183 -5.941 -5.218 1.00 63.05 C ATOM 0 H VAL A 6 6.942 -7.556 -3.975 1.00 21.53 H new ATOM 0 HA VAL A 6 4.665 -8.633 -5.255 1.00 43.44 H new ATOM 0 HB VAL A 6 6.837 -6.758 -6.285 1.00 75.21 H new ATOM 0 HG11 VAL A 6 5.157 -6.041 -7.933 1.00 52.41 H new ATOM 0 HG12 VAL A 6 5.573 -7.761 -8.120 1.00 52.41 H new ATOM 0 HG13 VAL A 6 4.043 -7.295 -7.339 1.00 52.41 H new ATOM 0 HG21 VAL A 6 5.247 -4.969 -5.707 1.00 63.05 H new ATOM 0 HG22 VAL A 6 4.138 -6.181 -5.023 1.00 63.05 H new ATOM 0 HG23 VAL A 6 5.730 -5.910 -4.276 1.00 63.05 H new ATOM 109 N VAL A 7 7.625 -9.428 -6.515 1.00 50.32 N ATOM 110 CA VAL A 7 8.316 -10.374 -7.382 1.00 71.53 C ATOM 111 C VAL A 7 8.114 -11.807 -6.903 1.00 34.51 C ATOM 112 O VAL A 7 8.048 -12.737 -7.707 1.00 21.25 O ATOM 113 CB VAL A 7 9.825 -10.076 -7.450 1.00 4.44 C ATOM 114 CG1 VAL A 7 10.499 -10.959 -8.488 1.00 62.51 C ATOM 115 CG2 VAL A 7 10.064 -8.604 -7.754 1.00 73.42 C ATOM 0 H VAL A 7 8.240 -8.779 -6.024 1.00 50.32 H new ATOM 0 HA VAL A 7 7.886 -10.262 -8.377 1.00 71.53 H new ATOM 0 HB VAL A 7 10.265 -10.300 -6.478 1.00 4.44 H new ATOM 0 HG11 VAL A 7 11.565 -10.733 -8.521 1.00 62.51 H new ATOM 0 HG12 VAL A 7 10.358 -12.006 -8.221 1.00 62.51 H new ATOM 0 HG13 VAL A 7 10.058 -10.771 -9.467 1.00 62.51 H new ATOM 0 HG21 VAL A 7 11.136 -8.411 -7.798 1.00 73.42 H new ATOM 0 HG22 VAL A 7 9.610 -8.352 -8.712 1.00 73.42 H new ATOM 0 HG23 VAL A 7 9.618 -7.993 -6.969 1.00 73.42 H new ATOM 125 N GLN A 8 8.015 -11.977 -5.588 1.00 72.54 N ATOM 126 CA GLN A 8 7.820 -13.298 -5.002 1.00 71.20 C ATOM 127 C GLN A 8 6.585 -13.976 -5.586 1.00 62.43 C ATOM 128 O GLN A 8 6.536 -15.200 -5.707 1.00 51.42 O ATOM 129 CB GLN A 8 7.686 -13.190 -3.482 1.00 53.21 C ATOM 130 CG GLN A 8 7.286 -14.494 -2.812 1.00 71.41 C ATOM 131 CD GLN A 8 5.783 -14.655 -2.698 1.00 72.32 C ATOM 132 OE1 GLN A 8 5.071 -13.713 -2.350 1.00 33.24 O ATOM 133 NE2 GLN A 8 5.291 -15.853 -2.993 1.00 24.34 N ATOM 0 H GLN A 8 8.067 -11.217 -4.909 1.00 72.54 H new ATOM 0 HA GLN A 8 8.693 -13.906 -5.241 1.00 71.20 H new ATOM 0 HB2 GLN A 8 8.635 -12.853 -3.065 1.00 53.21 H new ATOM 0 HB3 GLN A 8 6.945 -12.427 -3.244 1.00 53.21 H new ATOM 0 HG2 GLN A 8 7.695 -15.330 -3.380 1.00 71.41 H new ATOM 0 HG3 GLN A 8 7.729 -14.537 -1.817 1.00 71.41 H new ATOM 0 HE21 GLN A 8 5.918 -16.606 -3.277 1.00 24.34 H new ATOM 0 HE22 GLN A 8 4.286 -16.020 -2.935 1.00 24.34 H new ATOM 142 N ASN A 9 5.590 -13.173 -5.947 1.00 34.03 N ATOM 143 CA ASN A 9 4.354 -13.696 -6.518 1.00 32.23 C ATOM 144 C ASN A 9 4.582 -14.199 -7.940 1.00 53.41 C ATOM 145 O ASN A 9 3.873 -15.084 -8.418 1.00 4.20 O ATOM 146 CB ASN A 9 3.269 -12.617 -6.514 1.00 31.44 C ATOM 147 CG ASN A 9 2.125 -12.945 -7.453 1.00 55.44 C ATOM 148 OD1 ASN A 9 1.236 -13.728 -7.118 1.00 52.31 O ATOM 149 ND2 ASN A 9 2.142 -12.345 -8.638 1.00 0.30 N ATOM 0 H ASN A 9 5.615 -12.158 -5.854 1.00 34.03 H new ATOM 0 HA ASN A 9 4.025 -14.534 -5.904 1.00 32.23 H new ATOM 0 HB2 ASN A 9 2.882 -12.498 -5.502 1.00 31.44 H new ATOM 0 HB3 ASN A 9 3.709 -11.662 -6.801 1.00 31.44 H new ATOM 0 HD21 ASN A 9 1.398 -12.526 -9.312 1.00 0.30 H new ATOM 0 HD22 ASN A 9 2.899 -11.703 -8.874 1.00 0.30 H new ATOM 156 N GLY A 10 5.577 -13.627 -8.612 1.00 13.22 N ATOM 157 CA GLY A 10 5.881 -14.030 -9.972 1.00 51.54 C ATOM 158 C GLY A 10 6.897 -15.153 -10.031 1.00 74.21 C ATOM 159 O GLY A 10 6.908 -15.939 -10.978 1.00 54.33 O ATOM 0 H GLY A 10 6.177 -12.892 -8.238 1.00 13.22 H new ATOM 0 HA2 GLY A 10 4.963 -14.348 -10.467 1.00 51.54 H new ATOM 0 HA3 GLY A 10 6.261 -13.171 -10.526 1.00 51.54 H new ATOM 163 N GLN A 11 7.753 -15.229 -9.017 1.00 54.52 N ATOM 164 CA GLN A 11 8.778 -16.263 -8.959 1.00 64.24 C ATOM 165 C GLN A 11 8.220 -17.551 -8.363 1.00 12.23 C ATOM 166 O GLN A 11 8.688 -18.647 -8.673 1.00 44.42 O ATOM 167 CB GLN A 11 9.973 -15.781 -8.135 1.00 20.24 C ATOM 168 CG GLN A 11 10.630 -14.528 -8.690 1.00 52.30 C ATOM 169 CD GLN A 11 11.789 -14.050 -7.838 1.00 11.31 C ATOM 170 OE1 GLN A 11 11.751 -14.140 -6.610 1.00 53.15 O ATOM 171 NE2 GLN A 11 12.829 -13.537 -8.486 1.00 34.41 N ATOM 0 H GLN A 11 7.757 -14.587 -8.225 1.00 54.52 H new ATOM 0 HA GLN A 11 9.108 -16.469 -9.977 1.00 64.24 H new ATOM 0 HB2 GLN A 11 9.645 -15.587 -7.114 1.00 20.24 H new ATOM 0 HB3 GLN A 11 10.715 -16.578 -8.085 1.00 20.24 H new ATOM 0 HG2 GLN A 11 10.985 -14.726 -9.701 1.00 52.30 H new ATOM 0 HG3 GLN A 11 9.886 -13.734 -8.763 1.00 52.30 H new ATOM 0 HE21 GLN A 11 12.819 -13.482 -9.504 1.00 34.41 H new ATOM 0 HE22 GLN A 11 13.638 -13.199 -7.965 1.00 34.41 H new ATOM 180 N THR A 12 7.215 -17.412 -7.503 1.00 50.13 N ATOM 181 CA THR A 12 6.593 -18.563 -6.862 1.00 23.43 C ATOM 182 C THR A 12 6.070 -19.553 -7.896 1.00 64.41 C ATOM 183 O THR A 12 6.046 -20.761 -7.656 1.00 51.12 O ATOM 184 CB THR A 12 5.432 -18.136 -5.944 1.00 24.22 C ATOM 185 OG1 THR A 12 4.895 -19.279 -5.270 1.00 33.43 O ATOM 186 CG2 THR A 12 4.335 -17.450 -6.743 1.00 40.11 C ATOM 0 H THR A 12 6.815 -16.513 -7.235 1.00 50.13 H new ATOM 0 HA THR A 12 7.364 -19.044 -6.260 1.00 23.43 H new ATOM 0 HB THR A 12 5.819 -17.430 -5.209 1.00 24.22 H new ATOM 0 HG1 THR A 12 4.158 -18.999 -4.687 1.00 33.43 H new ATOM 0 HG21 THR A 12 3.526 -17.158 -6.074 1.00 40.11 H new ATOM 0 HG22 THR A 12 4.740 -16.564 -7.231 1.00 40.11 H new ATOM 0 HG23 THR A 12 3.951 -18.136 -7.498 1.00 40.11 H new ATOM 194 N ILE A 13 5.654 -19.035 -9.047 1.00 31.25 N ATOM 195 CA ILE A 13 5.133 -19.875 -10.118 1.00 42.01 C ATOM 196 C ILE A 13 6.262 -20.425 -10.984 1.00 10.44 C ATOM 197 O ILE A 13 6.182 -21.544 -11.489 1.00 63.41 O ATOM 198 CB ILE A 13 4.147 -19.100 -11.012 1.00 32.22 C ATOM 199 CG1 ILE A 13 2.986 -18.556 -10.176 1.00 24.42 C ATOM 200 CG2 ILE A 13 3.629 -19.995 -12.128 1.00 40.53 C ATOM 201 CD1 ILE A 13 2.131 -17.550 -10.913 1.00 15.04 C ATOM 0 H ILE A 13 5.668 -18.038 -9.261 1.00 31.25 H new ATOM 0 HA ILE A 13 4.607 -20.703 -9.642 1.00 42.01 H new ATOM 0 HB ILE A 13 4.672 -18.257 -11.462 1.00 32.22 H new ATOM 0 HG12 ILE A 13 2.359 -19.388 -9.855 1.00 24.42 H new ATOM 0 HG13 ILE A 13 3.385 -18.091 -9.274 1.00 24.42 H new ATOM 0 HG21 ILE A 13 2.933 -19.433 -12.751 1.00 40.53 H new ATOM 0 HG22 ILE A 13 4.465 -20.339 -12.737 1.00 40.53 H new ATOM 0 HG23 ILE A 13 3.117 -20.855 -11.697 1.00 40.53 H new ATOM 0 HD11 ILE A 13 1.328 -17.207 -10.260 1.00 15.04 H new ATOM 0 HD12 ILE A 13 2.745 -16.700 -11.211 1.00 15.04 H new ATOM 0 HD13 ILE A 13 1.703 -18.017 -11.800 1.00 15.04 H new ATOM 213 N PHE A 14 7.314 -19.630 -11.149 1.00 1.11 N ATOM 214 CA PHE A 14 8.461 -20.037 -11.953 1.00 12.23 C ATOM 215 C PHE A 14 9.255 -21.135 -11.251 1.00 54.00 C ATOM 216 O PHE A 14 9.449 -22.221 -11.797 1.00 53.12 O ATOM 217 CB PHE A 14 9.367 -18.836 -12.232 1.00 11.24 C ATOM 218 CG PHE A 14 10.599 -19.184 -13.016 1.00 63.24 C ATOM 219 CD1 PHE A 14 11.750 -19.609 -12.372 1.00 71.12 C ATOM 220 CD2 PHE A 14 10.607 -19.086 -14.399 1.00 21.15 C ATOM 221 CE1 PHE A 14 12.886 -19.931 -13.091 1.00 54.24 C ATOM 222 CE2 PHE A 14 11.740 -19.407 -15.123 1.00 55.10 C ATOM 223 CZ PHE A 14 12.881 -19.829 -14.469 1.00 15.53 C ATOM 0 H PHE A 14 7.396 -18.701 -10.737 1.00 1.11 H new ATOM 0 HA PHE A 14 8.089 -20.430 -12.899 1.00 12.23 H new ATOM 0 HB2 PHE A 14 8.800 -18.082 -12.778 1.00 11.24 H new ATOM 0 HB3 PHE A 14 9.664 -18.387 -11.284 1.00 11.24 H new ATOM 0 HD1 PHE A 14 11.760 -19.690 -11.295 1.00 71.12 H new ATOM 0 HD2 PHE A 14 9.718 -18.755 -14.916 1.00 21.15 H new ATOM 0 HE1 PHE A 14 13.776 -20.262 -12.576 1.00 54.24 H new ATOM 0 HE2 PHE A 14 11.733 -19.328 -16.200 1.00 55.10 H new ATOM 0 HZ PHE A 14 13.767 -20.079 -15.033 1.00 15.53 H new ATOM 233 N SER A 15 9.711 -20.843 -10.037 1.00 65.34 N ATOM 234 CA SER A 15 10.488 -21.803 -9.262 1.00 21.41 C ATOM 235 C SER A 15 9.723 -23.113 -9.095 1.00 51.21 C ATOM 236 O SER A 15 10.320 -24.183 -8.982 1.00 13.04 O ATOM 237 CB SER A 15 10.833 -21.223 -7.889 1.00 54.51 C ATOM 238 OG SER A 15 11.328 -22.226 -7.020 1.00 64.34 O ATOM 0 H SER A 15 9.556 -19.950 -9.569 1.00 65.34 H new ATOM 0 HA SER A 15 11.411 -22.007 -9.805 1.00 21.41 H new ATOM 0 HB2 SER A 15 11.578 -20.435 -8.001 1.00 54.51 H new ATOM 0 HB3 SER A 15 9.946 -20.764 -7.452 1.00 54.51 H new ATOM 0 HG SER A 15 11.542 -21.829 -6.150 1.00 64.34 H new ATOM 244 N ALA A 16 8.397 -23.018 -9.081 1.00 63.43 N ATOM 245 CA ALA A 16 7.549 -24.194 -8.931 1.00 23.44 C ATOM 246 C ALA A 16 7.764 -25.176 -10.077 1.00 74.44 C ATOM 247 O ALA A 16 7.530 -26.375 -9.933 1.00 31.54 O ATOM 248 CB ALA A 16 6.086 -23.784 -8.851 1.00 45.54 C ATOM 0 H ALA A 16 7.887 -22.139 -9.172 1.00 63.43 H new ATOM 0 HA ALA A 16 7.825 -24.694 -8.003 1.00 23.44 H new ATOM 0 HB1 ALA A 16 5.465 -24.673 -8.739 1.00 45.54 H new ATOM 0 HB2 ALA A 16 5.938 -23.128 -7.993 1.00 45.54 H new ATOM 0 HB3 ALA A 16 5.805 -23.258 -9.763 1.00 45.54 H new ATOM 254 N GLY A 17 8.209 -24.659 -11.218 1.00 45.13 N ATOM 255 CA GLY A 17 8.447 -25.504 -12.374 1.00 32.54 C ATOM 256 C GLY A 17 9.450 -26.605 -12.090 1.00 42.35 C ATOM 257 O GLY A 17 9.495 -27.609 -12.800 1.00 30.31 O ATOM 0 H GLY A 17 8.409 -23.669 -11.363 1.00 45.13 H new ATOM 0 HA2 GLY A 17 7.505 -25.949 -12.695 1.00 32.54 H new ATOM 0 HA3 GLY A 17 8.809 -24.891 -13.200 1.00 32.54 H new ATOM 261 N GLN A 18 10.258 -26.414 -11.052 1.00 71.23 N ATOM 262 CA GLN A 18 11.267 -27.398 -10.679 1.00 61.34 C ATOM 263 C GLN A 18 10.659 -28.504 -9.824 1.00 32.44 C ATOM 264 O GLN A 18 10.895 -29.689 -10.061 1.00 61.12 O ATOM 265 CB GLN A 18 12.413 -26.724 -9.923 1.00 52.41 C ATOM 266 CG GLN A 18 13.113 -25.636 -10.723 1.00 34.44 C ATOM 267 CD GLN A 18 14.016 -24.772 -9.866 1.00 11.44 C ATOM 268 OE1 GLN A 18 14.874 -25.277 -9.141 1.00 72.12 O ATOM 269 NE2 GLN A 18 13.828 -23.459 -9.944 1.00 32.43 N ATOM 0 H GLN A 18 10.233 -25.587 -10.455 1.00 71.23 H new ATOM 0 HA GLN A 18 11.658 -27.844 -11.593 1.00 61.34 H new ATOM 0 HB2 GLN A 18 12.024 -26.292 -9.001 1.00 52.41 H new ATOM 0 HB3 GLN A 18 13.144 -27.481 -9.638 1.00 52.41 H new ATOM 0 HG2 GLN A 18 13.702 -26.096 -11.516 1.00 34.44 H new ATOM 0 HG3 GLN A 18 12.365 -25.007 -11.205 1.00 34.44 H new ATOM 0 HE21 GLN A 18 13.105 -23.083 -10.558 1.00 32.43 H new ATOM 0 HE22 GLN A 18 14.406 -22.827 -9.390 1.00 32.43 H new ATOM 278 N LYS A 19 9.874 -28.110 -8.826 1.00 65.22 N ATOM 279 CA LYS A 19 9.231 -29.067 -7.934 1.00 73.33 C ATOM 280 C LYS A 19 8.092 -29.793 -8.645 1.00 4.42 C ATOM 281 O LYS A 19 7.805 -30.954 -8.353 1.00 62.43 O ATOM 282 CB LYS A 19 8.697 -28.356 -6.689 1.00 5.04 C ATOM 283 CG LYS A 19 9.701 -27.410 -6.052 1.00 21.32 C ATOM 284 CD LYS A 19 9.297 -27.040 -4.634 1.00 60.25 C ATOM 285 CE LYS A 19 8.113 -26.086 -4.624 1.00 0.53 C ATOM 286 NZ LYS A 19 6.815 -26.811 -4.705 1.00 10.22 N ATOM 0 H LYS A 19 9.668 -27.134 -8.615 1.00 65.22 H new ATOM 0 HA LYS A 19 9.977 -29.803 -7.633 1.00 73.33 H new ATOM 0 HB2 LYS A 19 7.801 -27.795 -6.957 1.00 5.04 H new ATOM 0 HB3 LYS A 19 8.397 -29.103 -5.954 1.00 5.04 H new ATOM 0 HG2 LYS A 19 10.686 -27.877 -6.041 1.00 21.32 H new ATOM 0 HG3 LYS A 19 9.784 -26.506 -6.655 1.00 21.32 H new ATOM 0 HD2 LYS A 19 9.043 -27.943 -4.079 1.00 60.25 H new ATOM 0 HD3 LYS A 19 10.142 -26.579 -4.122 1.00 60.25 H new ATOM 0 HE2 LYS A 19 8.138 -25.486 -3.714 1.00 0.53 H new ATOM 0 HE3 LYS A 19 8.196 -25.395 -5.463 1.00 0.53 H new ATOM 0 HZ1 LYS A 19 6.340 -26.573 -5.599 1.00 10.22 H new ATOM 0 HZ2 LYS A 19 6.987 -27.836 -4.667 1.00 10.22 H new ATOM 0 HZ3 LYS A 19 6.211 -26.531 -3.906 1.00 10.22 H new ATOM 300 N LEU A 20 7.448 -29.101 -9.579 1.00 23.34 N ATOM 301 CA LEU A 20 6.342 -29.680 -10.332 1.00 72.55 C ATOM 302 C LEU A 20 6.849 -30.399 -11.579 1.00 30.35 C ATOM 303 O LEU A 20 6.064 -30.823 -12.426 1.00 22.11 O ATOM 304 CB LEU A 20 5.344 -28.591 -10.729 1.00 34.30 C ATOM 305 CG LEU A 20 4.242 -28.289 -9.713 1.00 54.30 C ATOM 306 CD1 LEU A 20 3.397 -29.527 -9.457 1.00 22.23 C ATOM 307 CD2 LEU A 20 4.842 -27.772 -8.414 1.00 14.34 C ATOM 0 H LEU A 20 7.673 -28.139 -9.832 1.00 23.34 H new ATOM 0 HA LEU A 20 5.842 -30.408 -9.693 1.00 72.55 H new ATOM 0 HB2 LEU A 20 5.897 -27.671 -10.920 1.00 34.30 H new ATOM 0 HB3 LEU A 20 4.875 -28.881 -11.669 1.00 34.30 H new ATOM 0 HG LEU A 20 3.596 -27.514 -10.126 1.00 54.30 H new ATOM 0 HD11 LEU A 20 2.618 -29.292 -8.731 1.00 22.23 H new ATOM 0 HD12 LEU A 20 2.937 -29.853 -10.390 1.00 22.23 H new ATOM 0 HD13 LEU A 20 4.029 -30.324 -9.066 1.00 22.23 H new ATOM 0 HD21 LEU A 20 4.043 -27.562 -7.702 1.00 14.34 H new ATOM 0 HD22 LEU A 20 5.511 -28.525 -7.997 1.00 14.34 H new ATOM 0 HD23 LEU A 20 5.402 -26.858 -8.610 1.00 14.34 H new