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= -0.0197 X(o=-0.02,f=-0.029) USER MOD Single : A 9 ASN : amide:sc= 0.426 X(o=0.43,f=0) USER MOD Single : A 11 GLN : amide:sc= -3.52! K(o=-3.5!,f=-0.79) 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= -0.0252 X(o=-0.025,f=-0.052) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 9.072 -4.613 -4.291 1.00 40.13 N ATOM 33 CA TRP A 3 9.190 -5.554 -5.400 1.00 12.42 C ATOM 34 C TRP A 3 9.464 -6.964 -4.890 1.00 34.20 C ATOM 35 O TRP A 3 9.137 -7.949 -5.553 1.00 22.13 O ATOM 36 CB TRP A 3 10.305 -5.116 -6.350 1.00 63.15 C ATOM 37 CG TRP A 3 11.649 -5.034 -5.692 1.00 21.33 C ATOM 38 CD1 TRP A 3 12.264 -3.909 -5.220 1.00 74.42 C ATOM 39 CD2 TRP A 3 12.545 -6.121 -5.434 1.00 34.23 C ATOM 40 NE1 TRP A 3 13.487 -4.232 -4.685 1.00 3.44 N ATOM 41 CE2 TRP A 3 13.683 -5.582 -4.802 1.00 72.35 C ATOM 42 CE3 TRP A 3 12.495 -7.497 -5.672 1.00 60.14 C ATOM 43 CZ2 TRP A 3 14.760 -6.372 -4.410 1.00 31.34 C ATOM 44 CZ3 TRP A 3 13.565 -8.280 -5.282 1.00 51.22 C ATOM 45 CH2 TRP A 3 14.685 -7.716 -4.656 1.00 34.32 C ATOM 0 HA TRP A 3 8.244 -5.561 -5.941 1.00 12.42 H new ATOM 0 HB2 TRP A 3 10.359 -5.817 -7.183 1.00 63.15 H new ATOM 0 HB3 TRP A 3 10.054 -4.142 -6.769 1.00 63.15 H new ATOM 0 HD1 TRP A 3 11.850 -2.913 -5.261 1.00 74.42 H new ATOM 0 HE1 TRP A 3 14.144 -3.572 -4.268 1.00 3.44 H new ATOM 0 HE3 TRP A 3 11.635 -7.941 -6.152 1.00 60.14 H new ATOM 0 HZ2 TRP A 3 15.625 -5.939 -3.929 1.00 31.34 H new ATOM 0 HZ3 TRP A 3 13.538 -9.344 -5.463 1.00 51.22 H new ATOM 0 HH2 TRP A 3 15.505 -8.355 -4.362 1.00 34.32 H new ATOM 56 N LYS A 4 10.064 -7.055 -3.708 1.00 64.44 N ATOM 57 CA LYS A 4 10.381 -8.346 -3.108 1.00 40.11 C ATOM 58 C LYS A 4 9.148 -9.243 -3.066 1.00 23.25 C ATOM 59 O LYS A 4 9.189 -10.390 -3.509 1.00 65.22 O ATOM 60 CB LYS A 4 10.933 -8.152 -1.694 1.00 31.10 C ATOM 61 CG LYS A 4 11.846 -9.277 -1.238 1.00 42.20 C ATOM 62 CD LYS A 4 12.630 -8.890 0.005 1.00 42.54 C ATOM 63 CE LYS A 4 13.270 -10.103 0.661 1.00 35.52 C ATOM 64 NZ LYS A 4 14.152 -9.719 1.797 1.00 25.10 N ATOM 0 H LYS A 4 10.341 -6.250 -3.146 1.00 64.44 H new ATOM 0 HA LYS A 4 11.139 -8.829 -3.724 1.00 40.11 H new ATOM 0 HB2 LYS A 4 11.482 -7.211 -1.653 1.00 31.10 H new ATOM 0 HB3 LYS A 4 10.100 -8.066 -0.996 1.00 31.10 H new ATOM 0 HG2 LYS A 4 11.252 -10.168 -1.032 1.00 42.20 H new ATOM 0 HG3 LYS A 4 12.538 -9.533 -2.040 1.00 42.20 H new ATOM 0 HD2 LYS A 4 13.403 -8.169 -0.261 1.00 42.54 H new ATOM 0 HD3 LYS A 4 11.967 -8.398 0.716 1.00 42.54 H new ATOM 0 HE2 LYS A 4 12.491 -10.776 1.018 1.00 35.52 H new ATOM 0 HE3 LYS A 4 13.851 -10.652 -0.080 1.00 35.52 H new ATOM 0 HZ1 LYS A 4 14.569 -10.574 2.217 1.00 25.10 H new ATOM 0 HZ2 LYS A 4 14.911 -9.097 1.452 1.00 25.10 H new ATOM 0 HZ3 LYS A 4 13.593 -9.217 2.516 1.00 25.10 H new ATOM 78 N GLU A 5 8.053 -8.712 -2.530 1.00 64.23 N ATOM 79 CA GLU A 5 6.809 -9.466 -2.431 1.00 63.43 C ATOM 80 C GLU A 5 6.246 -9.771 -3.816 1.00 64.45 C ATOM 81 O GLU A 5 5.585 -10.790 -4.020 1.00 12.43 O ATOM 82 CB GLU A 5 5.779 -8.688 -1.610 1.00 62.21 C ATOM 83 CG GLU A 5 5.179 -7.505 -2.350 1.00 52.15 C ATOM 84 CD GLU A 5 3.946 -7.881 -3.150 1.00 23.23 C ATOM 85 OE1 GLU A 5 3.335 -6.977 -3.758 1.00 24.34 O ATOM 86 OE2 GLU A 5 3.593 -9.079 -3.167 1.00 54.43 O ATOM 0 H GLU A 5 8.002 -7.764 -2.158 1.00 64.23 H new ATOM 0 HA GLU A 5 7.025 -10.409 -1.930 1.00 63.43 H new ATOM 0 HB2 GLU A 5 4.978 -9.364 -1.313 1.00 62.21 H new ATOM 0 HB3 GLU A 5 6.251 -8.332 -0.694 1.00 62.21 H new ATOM 0 HG2 GLU A 5 4.919 -6.727 -1.633 1.00 52.15 H new ATOM 0 HG3 GLU A 5 5.928 -7.083 -3.020 1.00 52.15 H new ATOM 93 N VAL A 6 6.514 -8.881 -4.767 1.00 15.04 N ATOM 94 CA VAL A 6 6.035 -9.054 -6.133 1.00 12.01 C ATOM 95 C VAL A 6 6.679 -10.269 -6.791 1.00 43.44 C ATOM 96 O VAL A 6 5.997 -11.097 -7.395 1.00 14.44 O ATOM 97 CB VAL A 6 6.321 -7.807 -6.990 1.00 41.31 C ATOM 98 CG1 VAL A 6 5.833 -8.015 -8.416 1.00 15.45 C ATOM 99 CG2 VAL A 6 5.676 -6.576 -6.371 1.00 4.20 C ATOM 0 H VAL A 6 7.060 -8.033 -4.616 1.00 15.04 H new ATOM 0 HA VAL A 6 4.957 -9.205 -6.074 1.00 12.01 H new ATOM 0 HB VAL A 6 7.399 -7.648 -7.020 1.00 41.31 H new ATOM 0 HG11 VAL A 6 6.044 -7.123 -9.006 1.00 15.45 H new ATOM 0 HG12 VAL A 6 6.346 -8.871 -8.855 1.00 15.45 H new ATOM 0 HG13 VAL A 6 4.759 -8.200 -8.410 1.00 15.45 H new ATOM 0 HG21 VAL A 6 5.888 -5.704 -6.990 1.00 4.20 H new ATOM 0 HG22 VAL A 6 4.598 -6.723 -6.308 1.00 4.20 H new ATOM 0 HG23 VAL A 6 6.079 -6.418 -5.371 1.00 4.20 H new ATOM 109 N VAL A 7 7.999 -10.369 -6.671 1.00 63.32 N ATOM 110 CA VAL A 7 8.737 -11.484 -7.253 1.00 61.03 C ATOM 111 C VAL A 7 8.349 -12.803 -6.595 1.00 71.34 C ATOM 112 O VAL A 7 8.296 -13.843 -7.252 1.00 2.02 O ATOM 113 CB VAL A 7 10.258 -11.283 -7.117 1.00 0.24 C ATOM 114 CG1 VAL A 7 11.009 -12.443 -7.751 1.00 65.21 C ATOM 115 CG2 VAL A 7 10.678 -9.960 -7.740 1.00 22.31 C ATOM 0 H VAL A 7 8.579 -9.692 -6.176 1.00 63.32 H new ATOM 0 HA VAL A 7 8.476 -11.518 -8.311 1.00 61.03 H new ATOM 0 HB VAL A 7 10.510 -11.255 -6.057 1.00 0.24 H new ATOM 0 HG11 VAL A 7 12.082 -12.283 -7.645 1.00 65.21 H new ATOM 0 HG12 VAL A 7 10.730 -13.372 -7.254 1.00 65.21 H new ATOM 0 HG13 VAL A 7 10.754 -12.506 -8.809 1.00 65.21 H new ATOM 0 HG21 VAL A 7 11.756 -9.834 -7.635 1.00 22.31 H new ATOM 0 HG22 VAL A 7 10.414 -9.956 -8.797 1.00 22.31 H new ATOM 0 HG23 VAL A 7 10.166 -9.141 -7.235 1.00 22.31 H new ATOM 125 N GLN A 8 8.078 -12.753 -5.295 1.00 53.42 N ATOM 126 CA GLN A 8 7.694 -13.945 -4.548 1.00 42.33 C ATOM 127 C GLN A 8 6.485 -14.621 -5.186 1.00 21.10 C ATOM 128 O GLN A 8 6.290 -15.827 -5.043 1.00 74.22 O ATOM 129 CB GLN A 8 7.384 -13.584 -3.095 1.00 12.43 C ATOM 130 CG GLN A 8 6.917 -14.766 -2.261 1.00 13.44 C ATOM 131 CD GLN A 8 7.969 -15.850 -2.145 1.00 24.43 C ATOM 132 OE1 GLN A 8 9.111 -15.586 -1.766 1.00 50.25 O ATOM 133 NE2 GLN A 8 7.590 -17.081 -2.470 1.00 44.33 N ATOM 0 H GLN A 8 8.117 -11.900 -4.737 1.00 53.42 H new ATOM 0 HA GLN A 8 8.531 -14.643 -4.571 1.00 42.33 H new ATOM 0 HB2 GLN A 8 8.276 -13.157 -2.637 1.00 12.43 H new ATOM 0 HB3 GLN A 8 6.615 -12.811 -3.077 1.00 12.43 H new ATOM 0 HG2 GLN A 8 6.648 -14.418 -1.264 1.00 13.44 H new ATOM 0 HG3 GLN A 8 6.015 -15.186 -2.706 1.00 13.44 H new ATOM 0 HE21 GLN A 8 6.634 -17.255 -2.779 1.00 44.33 H new ATOM 0 HE22 GLN A 8 8.255 -17.852 -2.410 1.00 44.33 H new ATOM 142 N ASN A 9 5.676 -13.835 -5.889 1.00 63.35 N ATOM 143 CA ASN A 9 4.485 -14.359 -6.548 1.00 41.45 C ATOM 144 C ASN A 9 4.834 -14.957 -7.908 1.00 51.41 C ATOM 145 O ASN A 9 4.139 -15.842 -8.405 1.00 42.34 O ATOM 146 CB ASN A 9 3.443 -13.251 -6.718 1.00 72.40 C ATOM 147 CG ASN A 9 2.633 -13.021 -5.456 1.00 65.24 C ATOM 148 OD1 ASN A 9 1.437 -13.309 -5.412 1.00 23.03 O ATOM 149 ND2 ASN A 9 3.284 -12.499 -4.423 1.00 63.41 N ATOM 0 H ASN A 9 5.823 -12.834 -6.017 1.00 63.35 H new ATOM 0 HA ASN A 9 4.069 -15.147 -5.920 1.00 41.45 H new ATOM 0 HB2 ASN A 9 3.944 -12.325 -6.999 1.00 72.40 H new ATOM 0 HB3 ASN A 9 2.771 -13.510 -7.536 1.00 72.40 H new ATOM 0 HD21 ASN A 9 2.792 -12.321 -3.547 1.00 63.41 H new ATOM 0 HD22 ASN A 9 4.276 -12.276 -4.505 1.00 63.41 H new ATOM 156 N GLY A 10 5.917 -14.466 -8.504 1.00 74.22 N ATOM 157 CA GLY A 10 6.339 -14.964 -9.800 1.00 45.22 C ATOM 158 C GLY A 10 7.243 -16.176 -9.689 1.00 40.22 C ATOM 159 O GLY A 10 7.292 -17.006 -10.597 1.00 0.34 O ATOM 0 H GLY A 10 6.509 -13.733 -8.113 1.00 74.22 H new ATOM 0 HA2 GLY A 10 5.460 -15.223 -10.390 1.00 45.22 H new ATOM 0 HA3 GLY A 10 6.862 -14.173 -10.337 1.00 45.22 H new ATOM 163 N GLN A 11 7.961 -16.277 -8.575 1.00 53.11 N ATOM 164 CA GLN A 11 8.869 -17.396 -8.351 1.00 12.51 C ATOM 165 C GLN A 11 8.116 -18.608 -7.813 1.00 62.35 C ATOM 166 O GLN A 11 8.448 -19.751 -8.133 1.00 11.51 O ATOM 167 CB GLN A 11 9.976 -16.993 -7.375 1.00 34.53 C ATOM 168 CG GLN A 11 9.475 -16.724 -5.965 1.00 0.12 C ATOM 169 CD GLN A 11 10.554 -16.163 -5.060 1.00 21.44 C ATOM 170 OE1 GLN A 11 10.818 -16.700 -3.983 1.00 64.23 O ATOM 171 NE2 GLN A 11 11.185 -15.078 -5.492 1.00 11.22 N ATOM 0 H GLN A 11 7.932 -15.598 -7.814 1.00 53.11 H new ATOM 0 HA GLN A 11 9.318 -17.665 -9.307 1.00 12.51 H new ATOM 0 HB2 GLN A 11 10.725 -17.784 -7.341 1.00 34.53 H new ATOM 0 HB3 GLN A 11 10.474 -16.099 -7.752 1.00 34.53 H new ATOM 0 HG2 GLN A 11 8.641 -16.023 -6.007 1.00 0.12 H new ATOM 0 HG3 GLN A 11 9.092 -17.650 -5.537 1.00 0.12 H new ATOM 0 HE21 GLN A 11 10.934 -14.666 -6.391 1.00 11.22 H new ATOM 0 HE22 GLN A 11 11.921 -14.656 -4.925 1.00 11.22 H new ATOM 180 N THR A 12 7.101 -18.353 -6.994 1.00 75.34 N ATOM 181 CA THR A 12 6.302 -19.424 -6.411 1.00 53.41 C ATOM 182 C THR A 12 5.773 -20.365 -7.488 1.00 5.33 C ATOM 183 O THR A 12 5.573 -21.554 -7.241 1.00 74.31 O ATOM 184 CB THR A 12 5.113 -18.863 -5.607 1.00 24.41 C ATOM 185 OG1 THR A 12 4.470 -19.919 -4.885 1.00 35.04 O ATOM 186 CG2 THR A 12 4.109 -18.185 -6.527 1.00 22.34 C ATOM 0 H THR A 12 6.813 -17.414 -6.719 1.00 75.34 H new ATOM 0 HA THR A 12 6.958 -19.978 -5.739 1.00 53.41 H new ATOM 0 HB THR A 12 5.494 -18.122 -4.904 1.00 24.41 H new ATOM 0 HG1 THR A 12 3.716 -19.555 -4.375 1.00 35.04 H new ATOM 0 HG21 THR A 12 3.279 -17.797 -5.937 1.00 22.34 H new ATOM 0 HG22 THR A 12 4.595 -17.364 -7.054 1.00 22.34 H new ATOM 0 HG23 THR A 12 3.733 -18.908 -7.251 1.00 22.34 H new ATOM 194 N ILE A 13 5.551 -19.825 -8.681 1.00 61.14 N ATOM 195 CA ILE A 13 5.048 -20.618 -9.796 1.00 31.31 C ATOM 196 C ILE A 13 6.193 -21.174 -10.637 1.00 15.45 C ATOM 197 O ILE A 13 6.161 -22.329 -11.062 1.00 3.33 O ATOM 198 CB ILE A 13 4.116 -19.790 -10.701 1.00 21.44 C ATOM 199 CG1 ILE A 13 3.028 -19.112 -9.865 1.00 65.31 C ATOM 200 CG2 ILE A 13 3.495 -20.675 -11.772 1.00 11.45 C ATOM 201 CD1 ILE A 13 2.157 -20.086 -9.103 1.00 11.20 C ATOM 0 H ILE A 13 5.711 -18.842 -8.901 1.00 61.14 H new ATOM 0 HA ILE A 13 4.483 -21.444 -9.365 1.00 31.31 H new ATOM 0 HB ILE A 13 4.705 -19.016 -11.193 1.00 21.44 H new ATOM 0 HG12 ILE A 13 3.498 -18.427 -9.159 1.00 65.31 H new ATOM 0 HG13 ILE A 13 2.399 -18.511 -10.521 1.00 65.31 H new ATOM 0 HG21 ILE A 13 2.839 -20.076 -12.404 1.00 11.45 H new ATOM 0 HG22 ILE A 13 4.283 -21.115 -12.382 1.00 11.45 H new ATOM 0 HG23 ILE A 13 2.917 -21.468 -11.298 1.00 11.45 H new ATOM 0 HD11 ILE A 13 1.408 -19.536 -8.533 1.00 11.20 H new ATOM 0 HD12 ILE A 13 1.659 -20.755 -9.805 1.00 11.20 H new ATOM 0 HD13 ILE A 13 2.775 -20.670 -8.421 1.00 11.20 H new ATOM 213 N PHE A 14 7.204 -20.344 -10.871 1.00 54.23 N ATOM 214 CA PHE A 14 8.360 -20.752 -11.661 1.00 10.24 C ATOM 215 C PHE A 14 9.081 -21.925 -11.003 1.00 10.32 C ATOM 216 O PHE A 14 9.245 -22.984 -11.607 1.00 63.24 O ATOM 217 CB PHE A 14 9.325 -19.578 -11.834 1.00 45.52 C ATOM 218 CG PHE A 14 10.605 -19.951 -12.526 1.00 23.10 C ATOM 219 CD1 PHE A 14 10.585 -20.521 -13.789 1.00 0.32 C ATOM 220 CD2 PHE A 14 11.829 -19.733 -11.913 1.00 33.10 C ATOM 221 CE1 PHE A 14 11.761 -20.865 -14.428 1.00 70.24 C ATOM 222 CE2 PHE A 14 13.008 -20.075 -12.548 1.00 33.13 C ATOM 223 CZ PHE A 14 12.974 -20.643 -13.806 1.00 72.14 C ATOM 0 H PHE A 14 7.246 -19.385 -10.525 1.00 54.23 H new ATOM 0 HA PHE A 14 8.006 -21.070 -12.642 1.00 10.24 H new ATOM 0 HB2 PHE A 14 8.829 -18.792 -12.403 1.00 45.52 H new ATOM 0 HB3 PHE A 14 9.559 -19.163 -10.854 1.00 45.52 H new ATOM 0 HD1 PHE A 14 9.639 -20.698 -14.280 1.00 0.32 H new ATOM 0 HD2 PHE A 14 11.862 -19.291 -10.928 1.00 33.10 H new ATOM 0 HE1 PHE A 14 11.732 -21.307 -15.413 1.00 70.24 H new ATOM 0 HE2 PHE A 14 13.955 -19.898 -12.060 1.00 33.13 H new ATOM 0 HZ PHE A 14 13.894 -20.913 -14.303 1.00 72.14 H new ATOM 233 N SER A 15 9.510 -21.726 -9.760 1.00 73.53 N ATOM 234 CA SER A 15 10.217 -22.765 -9.021 1.00 22.31 C ATOM 235 C SER A 15 9.394 -24.049 -8.965 1.00 42.32 C ATOM 236 O SER A 15 9.942 -25.150 -8.952 1.00 24.45 O ATOM 237 CB SER A 15 10.533 -22.286 -7.603 1.00 32.34 C ATOM 238 OG SER A 15 11.418 -21.180 -7.623 1.00 51.11 O ATOM 0 H SER A 15 9.380 -20.855 -9.245 1.00 73.53 H new ATOM 0 HA SER A 15 11.151 -22.976 -9.543 1.00 22.31 H new ATOM 0 HB2 SER A 15 9.609 -22.007 -7.096 1.00 32.34 H new ATOM 0 HB3 SER A 15 10.977 -23.101 -7.031 1.00 32.34 H new ATOM 0 HG SER A 15 11.603 -20.892 -6.705 1.00 51.11 H new ATOM 244 N ALA A 16 8.074 -23.897 -8.933 1.00 43.21 N ATOM 245 CA ALA A 16 7.175 -25.042 -8.881 1.00 34.41 C ATOM 246 C ALA A 16 7.199 -25.820 -10.193 1.00 15.53 C ATOM 247 O ALA A 16 6.949 -27.024 -10.217 1.00 12.13 O ATOM 248 CB ALA A 16 5.759 -24.587 -8.561 1.00 35.13 C ATOM 0 H ALA A 16 7.604 -22.992 -8.942 1.00 43.21 H new ATOM 0 HA ALA A 16 7.519 -25.707 -8.089 1.00 34.41 H new ATOM 0 HB1 ALA A 16 5.098 -25.453 -8.525 1.00 35.13 H new ATOM 0 HB2 ALA A 16 5.749 -24.082 -7.595 1.00 35.13 H new ATOM 0 HB3 ALA A 16 5.415 -23.899 -9.333 1.00 35.13 H new ATOM 254 N GLY A 17 7.500 -25.122 -11.284 1.00 2.55 N ATOM 255 CA GLY A 17 7.550 -25.763 -12.584 1.00 42.14 C ATOM 256 C GLY A 17 8.520 -26.927 -12.620 1.00 21.21 C ATOM 257 O GLY A 17 8.385 -27.830 -13.445 1.00 33.31 O ATOM 0 H GLY A 17 7.710 -24.124 -11.290 1.00 2.55 H new ATOM 0 HA2 GLY A 17 6.554 -26.116 -12.850 1.00 42.14 H new ATOM 0 HA3 GLY A 17 7.840 -25.029 -13.336 1.00 42.14 H new ATOM 261 N GLN A 18 9.501 -26.905 -11.724 1.00 25.42 N ATOM 262 CA GLN A 18 10.499 -27.967 -11.658 1.00 42.33 C ATOM 263 C GLN A 18 10.039 -29.091 -10.736 1.00 13.52 C ATOM 264 O GLN A 18 10.198 -30.270 -11.049 1.00 64.42 O ATOM 265 CB GLN A 18 11.838 -27.408 -11.172 1.00 73.03 C ATOM 266 CG GLN A 18 12.255 -26.128 -11.879 1.00 22.35 C ATOM 267 CD GLN A 18 12.152 -26.234 -13.387 1.00 64.13 C ATOM 268 OE1 GLN A 18 12.615 -27.206 -13.986 1.00 11.40 O ATOM 269 NE2 GLN A 18 11.544 -25.232 -14.011 1.00 74.32 N ATOM 0 H GLN A 18 9.627 -26.164 -11.034 1.00 25.42 H new ATOM 0 HA GLN A 18 10.626 -28.374 -12.661 1.00 42.33 H new ATOM 0 HB2 GLN A 18 11.776 -27.218 -10.101 1.00 73.03 H new ATOM 0 HB3 GLN A 18 12.611 -28.162 -11.317 1.00 73.03 H new ATOM 0 HG2 GLN A 18 11.629 -25.306 -11.533 1.00 22.35 H new ATOM 0 HG3 GLN A 18 13.281 -25.884 -11.605 1.00 22.35 H new ATOM 0 HE21 GLN A 18 11.175 -24.446 -13.475 1.00 74.32 H new ATOM 0 HE22 GLN A 18 11.446 -25.248 -15.026 1.00 74.32 H new ATOM 278 N LYS A 19 9.467 -28.717 -9.596 1.00 53.12 N ATOM 279 CA LYS A 19 8.982 -29.692 -8.627 1.00 74.42 C ATOM 280 C LYS A 19 7.772 -30.446 -9.172 1.00 44.32 C ATOM 281 O LYS A 19 7.567 -31.620 -8.861 1.00 3.45 O ATOM 282 CB LYS A 19 8.614 -28.998 -7.314 1.00 52.00 C ATOM 283 CG LYS A 19 9.768 -28.239 -6.683 1.00 44.12 C ATOM 284 CD LYS A 19 10.697 -29.169 -5.920 1.00 74.03 C ATOM 285 CE LYS A 19 11.506 -28.415 -4.876 1.00 60.31 C ATOM 286 NZ LYS A 19 12.612 -27.631 -5.492 1.00 23.23 N ATOM 0 H LYS A 19 9.328 -27.745 -9.321 1.00 53.12 H new ATOM 0 HA LYS A 19 9.781 -30.409 -8.440 1.00 74.42 H new ATOM 0 HB2 LYS A 19 7.792 -28.306 -7.497 1.00 52.00 H new ATOM 0 HB3 LYS A 19 8.252 -29.745 -6.607 1.00 52.00 H new ATOM 0 HG2 LYS A 19 10.330 -27.718 -7.459 1.00 44.12 H new ATOM 0 HG3 LYS A 19 9.378 -27.478 -6.007 1.00 44.12 H new ATOM 0 HD2 LYS A 19 10.113 -29.951 -5.434 1.00 74.03 H new ATOM 0 HD3 LYS A 19 11.373 -29.663 -6.618 1.00 74.03 H new ATOM 0 HE2 LYS A 19 10.849 -27.744 -4.323 1.00 60.31 H new ATOM 0 HE3 LYS A 19 11.919 -29.122 -4.156 1.00 60.31 H new ATOM 0 HZ1 LYS A 19 13.140 -27.132 -4.748 1.00 23.23 H new ATOM 0 HZ2 LYS A 19 13.253 -28.274 -5.999 1.00 23.23 H new ATOM 0 HZ3 LYS A 19 12.217 -26.939 -6.160 1.00 23.23 H new ATOM 300 N LEU A 20 6.975 -29.765 -9.988 1.00 45.41 N ATOM 301 CA LEU A 20 5.787 -30.370 -10.578 1.00 73.32 C ATOM 302 C LEU A 20 6.124 -31.058 -11.897 1.00 53.25 C ATOM 303 O LEU A 20 5.234 -31.497 -12.625 1.00 44.13 O ATOM 304 CB LEU A 20 4.708 -29.309 -10.804 1.00 22.32 C ATOM 305 CG LEU A 20 4.027 -28.767 -9.547 1.00 11.11 C ATOM 306 CD1 LEU A 20 2.965 -27.742 -9.915 1.00 64.02 C ATOM 307 CD2 LEU A 20 3.417 -29.903 -8.739 1.00 14.33 C ATOM 0 H LEU A 20 7.130 -28.793 -10.256 1.00 45.41 H new ATOM 0 HA LEU A 20 5.409 -31.121 -9.884 1.00 73.32 H new ATOM 0 HB2 LEU A 20 5.156 -28.472 -11.340 1.00 22.32 H new ATOM 0 HB3 LEU A 20 3.942 -29.731 -11.455 1.00 22.32 H new ATOM 0 HG LEU A 20 4.781 -28.274 -8.932 1.00 11.11 H new ATOM 0 HD11 LEU A 20 2.491 -27.367 -9.008 1.00 64.02 H new ATOM 0 HD12 LEU A 20 3.429 -26.914 -10.451 1.00 64.02 H new ATOM 0 HD13 LEU A 20 2.213 -28.209 -10.551 1.00 64.02 H new ATOM 0 HD21 LEU A 20 2.937 -29.499 -7.848 1.00 14.33 H new ATOM 0 HD22 LEU A 20 2.676 -30.424 -9.346 1.00 14.33 H new ATOM 0 HD23 LEU A 20 4.200 -30.601 -8.444 1.00 14.33 H new