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= -1.19 K(o=-1.2,f=-2.9!) USER MOD Single : A 9 ASN : amide:sc= -0.0028 X(o=-0.0028,f=-0.15) USER MOD Single : A 11 GLN : amide:sc= -1.86 K(o=-1.9,f=-0.32) 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= -0.148 X(o=-0.15,f=-0.2) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 5.449 -3.543 -3.218 1.00 55.12 N ATOM 33 CA TRP A 3 5.677 -3.989 -4.588 1.00 40.20 C ATOM 34 C TRP A 3 6.548 -5.240 -4.615 1.00 74.20 C ATOM 35 O TRP A 3 6.285 -6.175 -5.372 1.00 21.33 O ATOM 36 CB TRP A 3 6.336 -2.876 -5.405 1.00 61.31 C ATOM 37 CG TRP A 3 5.352 -1.922 -6.011 1.00 1.43 C ATOM 38 CD1 TRP A 3 4.882 -0.767 -5.454 1.00 53.40 C ATOM 39 CD2 TRP A 3 4.717 -2.041 -7.288 1.00 62.24 C ATOM 40 NE1 TRP A 3 3.992 -0.161 -6.309 1.00 23.13 N ATOM 41 CE2 TRP A 3 3.875 -0.923 -7.441 1.00 52.52 C ATOM 42 CE3 TRP A 3 4.780 -2.983 -8.319 1.00 13.11 C ATOM 43 CZ2 TRP A 3 3.102 -0.724 -8.582 1.00 51.51 C ATOM 44 CZ3 TRP A 3 4.012 -2.784 -9.450 1.00 73.13 C ATOM 45 CH2 TRP A 3 3.182 -1.662 -9.575 1.00 45.52 C ATOM 0 HA TRP A 3 4.711 -4.232 -5.031 1.00 40.20 H new ATOM 0 HB2 TRP A 3 7.021 -2.321 -4.764 1.00 61.31 H new ATOM 0 HB3 TRP A 3 6.934 -3.323 -6.199 1.00 61.31 H new ATOM 0 HD1 TRP A 3 5.167 -0.386 -4.485 1.00 53.40 H new ATOM 0 HE1 TRP A 3 3.499 0.714 -6.129 1.00 23.13 H new ATOM 0 HE3 TRP A 3 5.417 -3.851 -8.233 1.00 13.11 H new ATOM 0 HZ2 TRP A 3 2.462 0.140 -8.680 1.00 51.51 H new ATOM 0 HZ3 TRP A 3 4.052 -3.506 -10.252 1.00 73.13 H new ATOM 0 HH2 TRP A 3 2.594 -1.535 -10.472 1.00 45.52 H new ATOM 56 N LYS A 4 7.585 -5.252 -3.785 1.00 30.11 N ATOM 57 CA LYS A 4 8.494 -6.390 -3.712 1.00 42.41 C ATOM 58 C LYS A 4 7.744 -7.663 -3.334 1.00 11.43 C ATOM 59 O LYS A 4 8.000 -8.732 -3.886 1.00 41.33 O ATOM 60 CB LYS A 4 9.604 -6.117 -2.694 1.00 71.40 C ATOM 61 CG LYS A 4 10.599 -5.063 -3.146 1.00 41.15 C ATOM 62 CD LYS A 4 11.419 -4.534 -1.982 1.00 3.02 C ATOM 63 CE LYS A 4 12.414 -5.571 -1.484 1.00 33.53 C ATOM 64 NZ LYS A 4 13.321 -5.015 -0.442 1.00 34.23 N ATOM 0 H LYS A 4 7.817 -4.486 -3.153 1.00 30.11 H new ATOM 0 HA LYS A 4 8.939 -6.532 -4.697 1.00 42.41 H new ATOM 0 HB2 LYS A 4 9.153 -5.799 -1.754 1.00 71.40 H new ATOM 0 HB3 LYS A 4 10.138 -7.046 -2.493 1.00 71.40 H new ATOM 0 HG2 LYS A 4 11.264 -5.488 -3.897 1.00 41.15 H new ATOM 0 HG3 LYS A 4 10.067 -4.239 -3.621 1.00 41.15 H new ATOM 0 HD2 LYS A 4 11.953 -3.635 -2.290 1.00 3.02 H new ATOM 0 HD3 LYS A 4 10.754 -4.246 -1.168 1.00 3.02 H new ATOM 0 HE2 LYS A 4 11.874 -6.426 -1.077 1.00 33.53 H new ATOM 0 HE3 LYS A 4 13.006 -5.938 -2.322 1.00 33.53 H new ATOM 0 HZ1 LYS A 4 13.984 -5.753 -0.129 1.00 34.23 H new ATOM 0 HZ2 LYS A 4 13.855 -4.215 -0.838 1.00 34.23 H new ATOM 0 HZ3 LYS A 4 12.758 -4.688 0.369 1.00 34.23 H new ATOM 78 N GLU A 5 6.816 -7.539 -2.390 1.00 11.12 N ATOM 79 CA GLU A 5 6.029 -8.681 -1.939 1.00 54.44 C ATOM 80 C GLU A 5 5.192 -9.249 -3.082 1.00 20.31 C ATOM 81 O GLU A 5 4.846 -10.431 -3.085 1.00 5.11 O ATOM 82 CB GLU A 5 5.118 -8.274 -0.779 1.00 33.30 C ATOM 83 CG GLU A 5 4.744 -9.429 0.135 1.00 25.31 C ATOM 84 CD GLU A 5 3.738 -10.371 -0.496 1.00 74.04 C ATOM 85 OE1 GLU A 5 3.830 -11.591 -0.247 1.00 63.30 O ATOM 86 OE2 GLU A 5 2.858 -9.888 -1.240 1.00 31.55 O ATOM 0 H GLU A 5 6.591 -6.660 -1.923 1.00 11.12 H new ATOM 0 HA GLU A 5 6.718 -9.453 -1.597 1.00 54.44 H new ATOM 0 HB2 GLU A 5 5.615 -7.503 -0.191 1.00 33.30 H new ATOM 0 HB3 GLU A 5 4.207 -7.831 -1.182 1.00 33.30 H new ATOM 0 HG2 GLU A 5 5.644 -9.986 0.396 1.00 25.31 H new ATOM 0 HG3 GLU A 5 4.333 -9.034 1.064 1.00 25.31 H new ATOM 93 N VAL A 6 4.869 -8.399 -4.051 1.00 62.14 N ATOM 94 CA VAL A 6 4.074 -8.816 -5.200 1.00 52.31 C ATOM 95 C VAL A 6 4.872 -9.737 -6.116 1.00 35.33 C ATOM 96 O VAL A 6 4.386 -10.789 -6.532 1.00 33.10 O ATOM 97 CB VAL A 6 3.583 -7.603 -6.012 1.00 53.44 C ATOM 98 CG1 VAL A 6 2.721 -8.056 -7.181 1.00 40.20 C ATOM 99 CG2 VAL A 6 2.819 -6.637 -5.119 1.00 33.54 C ATOM 0 H VAL A 6 5.146 -7.417 -4.063 1.00 62.14 H new ATOM 0 HA VAL A 6 3.212 -9.356 -4.809 1.00 52.31 H new ATOM 0 HB VAL A 6 4.452 -7.081 -6.413 1.00 53.44 H new ATOM 0 HG11 VAL A 6 2.383 -7.185 -7.743 1.00 40.20 H new ATOM 0 HG12 VAL A 6 3.305 -8.705 -7.834 1.00 40.20 H new ATOM 0 HG13 VAL A 6 1.856 -8.603 -6.805 1.00 40.20 H new ATOM 0 HG21 VAL A 6 2.480 -5.786 -5.710 1.00 33.54 H new ATOM 0 HG22 VAL A 6 1.957 -7.145 -4.687 1.00 33.54 H new ATOM 0 HG23 VAL A 6 3.472 -6.286 -4.320 1.00 33.54 H new ATOM 109 N VAL A 7 6.100 -9.336 -6.426 1.00 1.41 N ATOM 110 CA VAL A 7 6.967 -10.126 -7.291 1.00 62.14 C ATOM 111 C VAL A 7 7.307 -11.467 -6.651 1.00 64.44 C ATOM 112 O VAL A 7 7.534 -12.457 -7.346 1.00 72.53 O ATOM 113 CB VAL A 7 8.274 -9.377 -7.612 1.00 40.32 C ATOM 114 CG1 VAL A 7 9.077 -10.129 -8.662 1.00 41.25 C ATOM 115 CG2 VAL A 7 7.975 -7.958 -8.073 1.00 32.12 C ATOM 0 H VAL A 7 6.517 -8.468 -6.091 1.00 1.41 H new ATOM 0 HA VAL A 7 6.418 -10.297 -8.217 1.00 62.14 H new ATOM 0 HB VAL A 7 8.873 -9.321 -6.703 1.00 40.32 H new ATOM 0 HG11 VAL A 7 9.997 -9.584 -8.876 1.00 41.25 H new ATOM 0 HG12 VAL A 7 9.322 -11.123 -8.289 1.00 41.25 H new ATOM 0 HG13 VAL A 7 8.488 -10.219 -9.575 1.00 41.25 H new ATOM 0 HG21 VAL A 7 8.910 -7.443 -8.296 1.00 32.12 H new ATOM 0 HG22 VAL A 7 7.356 -7.990 -8.969 1.00 32.12 H new ATOM 0 HG23 VAL A 7 7.445 -7.423 -7.285 1.00 32.12 H new ATOM 125 N GLN A 8 7.341 -11.491 -5.323 1.00 31.31 N ATOM 126 CA GLN A 8 7.654 -12.712 -4.589 1.00 52.11 C ATOM 127 C GLN A 8 6.743 -13.856 -5.022 1.00 63.14 C ATOM 128 O GLN A 8 7.173 -15.005 -5.109 1.00 22.54 O ATOM 129 CB GLN A 8 7.516 -12.477 -3.084 1.00 11.41 C ATOM 130 CG GLN A 8 7.616 -13.749 -2.258 1.00 14.33 C ATOM 131 CD GLN A 8 6.274 -14.430 -2.071 1.00 42.00 C ATOM 132 OE1 GLN A 8 6.038 -15.517 -2.598 1.00 65.45 O ATOM 133 NE2 GLN A 8 5.386 -13.793 -1.317 1.00 41.31 N ATOM 0 H GLN A 8 7.156 -10.680 -4.733 1.00 31.31 H new ATOM 0 HA GLN A 8 8.685 -12.987 -4.814 1.00 52.11 H new ATOM 0 HB2 GLN A 8 8.291 -11.782 -2.761 1.00 11.41 H new ATOM 0 HB3 GLN A 8 6.556 -11.999 -2.886 1.00 11.41 H new ATOM 0 HG2 GLN A 8 8.305 -14.440 -2.744 1.00 14.33 H new ATOM 0 HG3 GLN A 8 8.038 -13.511 -1.281 1.00 14.33 H new ATOM 0 HE21 GLN A 8 5.624 -12.893 -0.899 1.00 41.31 H new ATOM 0 HE22 GLN A 8 4.466 -14.203 -1.156 1.00 41.31 H new ATOM 142 N ASN A 9 5.483 -13.533 -5.294 1.00 11.25 N ATOM 143 CA ASN A 9 4.511 -14.534 -5.717 1.00 61.31 C ATOM 144 C ASN A 9 4.774 -14.974 -7.154 1.00 51.33 C ATOM 145 O ASN A 9 4.419 -16.083 -7.550 1.00 71.02 O ATOM 146 CB ASN A 9 3.090 -13.981 -5.593 1.00 1.11 C ATOM 147 CG ASN A 9 2.814 -13.399 -4.220 1.00 22.11 C ATOM 148 OD1 ASN A 9 3.068 -14.039 -3.200 1.00 24.54 O ATOM 149 ND2 ASN A 9 2.291 -12.179 -4.189 1.00 0.13 N ATOM 0 H ASN A 9 5.111 -12.585 -5.229 1.00 11.25 H new ATOM 0 HA ASN A 9 4.614 -15.402 -5.065 1.00 61.31 H new ATOM 0 HB2 ASN A 9 2.935 -13.211 -6.349 1.00 1.11 H new ATOM 0 HB3 ASN A 9 2.374 -14.777 -5.798 1.00 1.11 H new ATOM 0 HD21 ASN A 9 2.084 -11.736 -3.294 1.00 0.13 H new ATOM 0 HD22 ASN A 9 2.097 -11.685 -5.060 1.00 0.13 H new ATOM 156 N GLY A 10 5.400 -14.094 -7.931 1.00 74.53 N ATOM 157 CA GLY A 10 5.700 -14.410 -9.316 1.00 1.24 C ATOM 158 C GLY A 10 6.983 -15.204 -9.464 1.00 52.52 C ATOM 159 O GLY A 10 7.108 -16.027 -10.370 1.00 23.21 O ATOM 0 H GLY A 10 5.704 -13.169 -7.626 1.00 74.53 H new ATOM 0 HA2 GLY A 10 4.873 -14.978 -9.743 1.00 1.24 H new ATOM 0 HA3 GLY A 10 5.780 -13.485 -9.887 1.00 1.24 H new ATOM 163 N GLN A 11 7.938 -14.954 -8.574 1.00 33.10 N ATOM 164 CA GLN A 11 9.218 -15.651 -8.612 1.00 41.35 C ATOM 165 C GLN A 11 9.143 -16.970 -7.851 1.00 3.12 C ATOM 166 O GLN A 11 9.718 -17.975 -8.270 1.00 23.23 O ATOM 167 CB GLN A 11 10.320 -14.769 -8.022 1.00 61.23 C ATOM 168 CG GLN A 11 10.095 -14.410 -6.562 1.00 44.14 C ATOM 169 CD GLN A 11 11.039 -13.328 -6.076 1.00 23.13 C ATOM 170 OE1 GLN A 11 12.146 -13.614 -5.618 1.00 42.31 O ATOM 171 NE2 GLN A 11 10.606 -12.077 -6.172 1.00 11.40 N ATOM 0 H GLN A 11 7.850 -14.275 -7.818 1.00 33.10 H new ATOM 0 HA GLN A 11 9.455 -15.868 -9.654 1.00 41.35 H new ATOM 0 HB2 GLN A 11 11.276 -15.284 -8.118 1.00 61.23 H new ATOM 0 HB3 GLN A 11 10.392 -13.852 -8.606 1.00 61.23 H new ATOM 0 HG2 GLN A 11 9.066 -14.076 -6.428 1.00 44.14 H new ATOM 0 HG3 GLN A 11 10.223 -15.302 -5.948 1.00 44.14 H new ATOM 0 HE21 GLN A 11 9.681 -11.886 -6.558 1.00 11.40 H new ATOM 0 HE22 GLN A 11 11.198 -11.307 -5.860 1.00 11.40 H new ATOM 180 N THR A 12 8.431 -16.960 -6.728 1.00 71.03 N ATOM 181 CA THR A 12 8.282 -18.155 -5.907 1.00 51.30 C ATOM 182 C THR A 12 7.789 -19.335 -6.737 1.00 0.51 C ATOM 183 O THR A 12 8.082 -20.489 -6.426 1.00 64.44 O ATOM 184 CB THR A 12 7.303 -17.917 -4.742 1.00 2.14 C ATOM 185 OG1 THR A 12 7.281 -19.060 -3.879 1.00 44.21 O ATOM 186 CG2 THR A 12 5.900 -17.640 -5.261 1.00 23.40 C ATOM 0 H THR A 12 7.949 -16.137 -6.367 1.00 71.03 H new ATOM 0 HA THR A 12 9.268 -18.386 -5.503 1.00 51.30 H new ATOM 0 HB THR A 12 7.644 -17.046 -4.182 1.00 2.14 H new ATOM 0 HG1 THR A 12 6.657 -18.900 -3.140 1.00 44.21 H new ATOM 0 HG21 THR A 12 5.227 -17.475 -4.420 1.00 23.40 H new ATOM 0 HG22 THR A 12 5.915 -16.752 -5.893 1.00 23.40 H new ATOM 0 HG23 THR A 12 5.552 -18.494 -5.842 1.00 23.40 H new ATOM 194 N ILE A 13 7.040 -19.037 -7.793 1.00 53.11 N ATOM 195 CA ILE A 13 6.508 -20.074 -8.669 1.00 0.05 C ATOM 196 C ILE A 13 7.449 -20.342 -9.838 1.00 23.11 C ATOM 197 O ILE A 13 7.451 -21.432 -10.410 1.00 60.22 O ATOM 198 CB ILE A 13 5.121 -19.691 -9.218 1.00 3.51 C ATOM 199 CG1 ILE A 13 4.166 -19.363 -8.068 1.00 71.34 C ATOM 200 CG2 ILE A 13 4.561 -20.816 -10.075 1.00 45.21 C ATOM 201 CD1 ILE A 13 3.969 -20.510 -7.101 1.00 51.25 C ATOM 0 H ILE A 13 6.788 -18.086 -8.063 1.00 53.11 H new ATOM 0 HA ILE A 13 6.414 -20.978 -8.067 1.00 0.05 H new ATOM 0 HB ILE A 13 5.226 -18.804 -9.842 1.00 3.51 H new ATOM 0 HG12 ILE A 13 4.549 -18.500 -7.523 1.00 71.34 H new ATOM 0 HG13 ILE A 13 3.199 -19.076 -8.480 1.00 71.34 H new ATOM 0 HG21 ILE A 13 3.580 -20.530 -10.456 1.00 45.21 H new ATOM 0 HG22 ILE A 13 5.234 -21.006 -10.911 1.00 45.21 H new ATOM 0 HG23 ILE A 13 4.467 -21.720 -9.473 1.00 45.21 H new ATOM 0 HD11 ILE A 13 3.281 -20.207 -6.312 1.00 51.25 H new ATOM 0 HD12 ILE A 13 3.556 -21.367 -7.633 1.00 51.25 H new ATOM 0 HD13 ILE A 13 4.928 -20.783 -6.660 1.00 51.25 H new ATOM 213 N PHE A 14 8.250 -19.341 -10.187 1.00 43.11 N ATOM 214 CA PHE A 14 9.198 -19.468 -11.288 1.00 70.41 C ATOM 215 C PHE A 14 10.429 -20.260 -10.857 1.00 43.30 C ATOM 216 O PHE A 14 10.760 -21.286 -11.451 1.00 2.02 O ATOM 217 CB PHE A 14 9.617 -18.085 -11.791 1.00 71.41 C ATOM 218 CG PHE A 14 10.078 -18.082 -13.221 1.00 15.43 C ATOM 219 CD1 PHE A 14 11.182 -18.823 -13.609 1.00 34.43 C ATOM 220 CD2 PHE A 14 9.407 -17.336 -14.177 1.00 13.25 C ATOM 221 CE1 PHE A 14 11.608 -18.822 -14.924 1.00 31.54 C ATOM 222 CE2 PHE A 14 9.828 -17.331 -15.493 1.00 20.32 C ATOM 223 CZ PHE A 14 10.931 -18.075 -15.867 1.00 14.54 C ATOM 0 H PHE A 14 8.262 -18.433 -9.723 1.00 43.11 H new ATOM 0 HA PHE A 14 8.706 -20.007 -12.098 1.00 70.41 H new ATOM 0 HB2 PHE A 14 8.776 -17.399 -11.687 1.00 71.41 H new ATOM 0 HB3 PHE A 14 10.419 -17.704 -11.158 1.00 71.41 H new ATOM 0 HD1 PHE A 14 11.716 -19.408 -12.875 1.00 34.43 H new ATOM 0 HD2 PHE A 14 8.545 -16.752 -13.890 1.00 13.25 H new ATOM 0 HE1 PHE A 14 12.470 -19.405 -15.213 1.00 31.54 H new ATOM 0 HE2 PHE A 14 9.296 -16.746 -16.229 1.00 20.32 H new ATOM 0 HZ PHE A 14 11.263 -18.072 -16.895 1.00 14.54 H new ATOM 233 N SER A 15 11.104 -19.774 -9.820 1.00 62.10 N ATOM 234 CA SER A 15 12.302 -20.433 -9.311 1.00 53.42 C ATOM 235 C SER A 15 12.010 -21.886 -8.949 1.00 44.23 C ATOM 236 O SER A 15 12.864 -22.758 -9.104 1.00 20.51 O ATOM 237 CB SER A 15 12.838 -19.688 -8.087 1.00 51.21 C ATOM 238 OG SER A 15 14.075 -20.231 -7.661 1.00 63.31 O ATOM 0 H SER A 15 10.842 -18.927 -9.316 1.00 62.10 H new ATOM 0 HA SER A 15 13.058 -20.417 -10.097 1.00 53.42 H new ATOM 0 HB2 SER A 15 12.964 -18.632 -8.326 1.00 51.21 H new ATOM 0 HB3 SER A 15 12.113 -19.747 -7.275 1.00 51.21 H new ATOM 0 HG SER A 15 14.397 -19.737 -6.879 1.00 63.31 H new ATOM 244 N ALA A 16 10.798 -22.137 -8.466 1.00 51.04 N ATOM 245 CA ALA A 16 10.392 -23.484 -8.084 1.00 11.41 C ATOM 246 C ALA A 16 10.343 -24.407 -9.296 1.00 61.42 C ATOM 247 O ALA A 16 10.488 -25.622 -9.169 1.00 72.52 O ATOM 248 CB ALA A 16 9.039 -23.450 -7.389 1.00 12.40 C ATOM 0 H ALA A 16 10.080 -21.425 -8.330 1.00 51.04 H new ATOM 0 HA ALA A 16 11.135 -23.878 -7.390 1.00 11.41 H new ATOM 0 HB1 ALA A 16 8.748 -24.463 -7.109 1.00 12.40 H new ATOM 0 HB2 ALA A 16 9.105 -22.831 -6.494 1.00 12.40 H new ATOM 0 HB3 ALA A 16 8.293 -23.032 -8.065 1.00 12.40 H new ATOM 254 N GLY A 17 10.137 -23.823 -10.472 1.00 43.55 N ATOM 255 CA GLY A 17 10.072 -24.609 -11.691 1.00 1.35 C ATOM 256 C GLY A 17 11.320 -25.441 -11.911 1.00 51.31 C ATOM 257 O GLY A 17 11.278 -26.464 -12.593 1.00 71.03 O ATOM 0 H GLY A 17 10.014 -22.819 -10.603 1.00 43.55 H new ATOM 0 HA2 GLY A 17 9.203 -25.266 -11.650 1.00 1.35 H new ATOM 0 HA3 GLY A 17 9.928 -23.943 -12.542 1.00 1.35 H new ATOM 261 N GLN A 18 12.433 -25.000 -11.334 1.00 11.22 N ATOM 262 CA GLN A 18 13.698 -25.710 -11.473 1.00 64.54 C ATOM 263 C GLN A 18 13.756 -26.909 -10.532 1.00 63.33 C ATOM 264 O GLN A 18 14.112 -28.015 -10.939 1.00 64.34 O ATOM 265 CB GLN A 18 14.870 -24.769 -11.191 1.00 43.33 C ATOM 266 CG GLN A 18 14.864 -23.516 -12.052 1.00 5.41 C ATOM 267 CD GLN A 18 14.570 -23.810 -13.510 1.00 34.05 C ATOM 268 OE1 GLN A 18 15.221 -24.652 -14.129 1.00 10.31 O ATOM 269 NE2 GLN A 18 13.583 -23.117 -14.066 1.00 43.30 N ATOM 0 H GLN A 18 12.484 -24.154 -10.766 1.00 11.22 H new ATOM 0 HA GLN A 18 13.771 -26.072 -12.499 1.00 64.54 H new ATOM 0 HB2 GLN A 18 14.847 -24.478 -10.141 1.00 43.33 H new ATOM 0 HB3 GLN A 18 15.804 -25.307 -11.353 1.00 43.33 H new ATOM 0 HG2 GLN A 18 14.118 -22.820 -11.668 1.00 5.41 H new ATOM 0 HG3 GLN A 18 15.832 -23.021 -11.973 1.00 5.41 H new ATOM 0 HE21 GLN A 18 13.070 -22.429 -13.515 1.00 43.30 H new ATOM 0 HE22 GLN A 18 13.338 -23.273 -15.044 1.00 43.30 H new ATOM 278 N LYS A 19 13.404 -26.683 -9.271 1.00 42.33 N ATOM 279 CA LYS A 19 13.415 -27.744 -8.271 1.00 53.50 C ATOM 280 C LYS A 19 12.316 -28.764 -8.549 1.00 34.12 C ATOM 281 O LYS A 19 12.493 -29.961 -8.317 1.00 54.10 O ATOM 282 CB LYS A 19 13.236 -27.154 -6.870 1.00 55.33 C ATOM 283 CG LYS A 19 14.228 -26.052 -6.543 1.00 3.22 C ATOM 284 CD LYS A 19 15.600 -26.617 -6.214 1.00 41.23 C ATOM 285 CE LYS A 19 16.642 -25.515 -6.092 1.00 72.22 C ATOM 286 NZ LYS A 19 18.012 -26.066 -5.904 1.00 23.44 N ATOM 0 H LYS A 19 13.107 -25.774 -8.917 1.00 42.33 H new ATOM 0 HA LYS A 19 14.379 -28.251 -8.325 1.00 53.50 H new ATOM 0 HB2 LYS A 19 12.224 -26.760 -6.778 1.00 55.33 H new ATOM 0 HB3 LYS A 19 13.336 -27.951 -6.134 1.00 55.33 H new ATOM 0 HG2 LYS A 19 14.308 -25.370 -7.389 1.00 3.22 H new ATOM 0 HG3 LYS A 19 13.861 -25.470 -5.698 1.00 3.22 H new ATOM 0 HD2 LYS A 19 15.550 -27.177 -5.280 1.00 41.23 H new ATOM 0 HD3 LYS A 19 15.901 -27.320 -6.991 1.00 41.23 H new ATOM 0 HE2 LYS A 19 16.620 -24.894 -6.987 1.00 72.22 H new ATOM 0 HE3 LYS A 19 16.391 -24.870 -5.250 1.00 72.22 H new ATOM 0 HZ1 LYS A 19 18.693 -25.284 -5.825 1.00 23.44 H new ATOM 0 HZ2 LYS A 19 18.040 -26.638 -5.036 1.00 23.44 H new ATOM 0 HZ3 LYS A 19 18.262 -26.661 -6.719 1.00 23.44 H new ATOM 300 N LEU A 20 11.182 -28.284 -9.047 1.00 73.55 N ATOM 301 CA LEU A 20 10.054 -29.156 -9.359 1.00 13.33 C ATOM 302 C LEU A 20 10.153 -29.687 -10.785 1.00 42.31 C ATOM 303 O LEU A 20 9.224 -30.315 -11.291 1.00 22.24 O ATOM 304 CB LEU A 20 8.736 -28.402 -9.174 1.00 35.13 C ATOM 305 CG LEU A 20 8.174 -28.371 -7.752 1.00 32.32 C ATOM 306 CD1 LEU A 20 7.915 -29.783 -7.249 1.00 71.25 C ATOM 307 CD2 LEU A 20 9.125 -27.637 -6.818 1.00 63.23 C ATOM 0 H LEU A 20 11.019 -27.297 -9.243 1.00 73.55 H new ATOM 0 HA LEU A 20 10.081 -30.003 -8.674 1.00 13.33 H new ATOM 0 HB2 LEU A 20 8.878 -27.375 -9.509 1.00 35.13 H new ATOM 0 HB3 LEU A 20 7.989 -28.851 -9.829 1.00 35.13 H new ATOM 0 HG LEU A 20 7.226 -27.833 -7.769 1.00 32.32 H new ATOM 0 HD11 LEU A 20 7.515 -29.741 -6.236 1.00 71.25 H new ATOM 0 HD12 LEU A 20 7.195 -30.276 -7.903 1.00 71.25 H new ATOM 0 HD13 LEU A 20 8.849 -30.346 -7.248 1.00 71.25 H new ATOM 0 HD21 LEU A 20 8.709 -27.625 -5.811 1.00 63.23 H new ATOM 0 HD22 LEU A 20 10.089 -28.146 -6.806 1.00 63.23 H new ATOM 0 HD23 LEU A 20 9.260 -26.613 -7.167 1.00 63.23 H new