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= -0.0121 X(o=-0.012,f=-0.012) USER MOD Single : A 9 ASN : amide:sc=-0.00751 X(o=-0.0075,f=-0.15) USER MOD Single : A 11 GLN : amide:sc= -0.593 K(o=-0.59,f=-1.4) 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 K(o=0,f=-0.9) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 32 N TRP A 3 9.637 -4.749 -2.320 1.00 45.32 N ATOM 33 CA TRP A 3 9.464 -4.962 -3.753 1.00 13.43 C ATOM 34 C TRP A 3 9.964 -6.342 -4.162 1.00 74.54 C ATOM 35 O TRP A 3 9.456 -6.942 -5.111 1.00 11.34 O ATOM 36 CB TRP A 3 10.205 -3.882 -4.543 1.00 71.01 C ATOM 37 CG TRP A 3 9.419 -2.616 -4.700 1.00 54.33 C ATOM 38 CD1 TRP A 3 9.206 -1.660 -3.749 1.00 10.44 C ATOM 39 CD2 TRP A 3 8.739 -2.170 -5.879 1.00 3.51 C ATOM 40 NE1 TRP A 3 8.435 -0.646 -4.265 1.00 3.23 N ATOM 41 CE2 TRP A 3 8.137 -0.934 -5.570 1.00 34.30 C ATOM 42 CE3 TRP A 3 8.583 -2.692 -7.166 1.00 2.24 C ATOM 43 CZ2 TRP A 3 7.390 -0.217 -6.501 1.00 63.11 C ATOM 44 CZ3 TRP A 3 7.842 -1.979 -8.088 1.00 51.15 C ATOM 45 CH2 TRP A 3 7.254 -0.752 -7.753 1.00 74.12 C ATOM 0 HA TRP A 3 8.399 -4.901 -3.979 1.00 13.43 H new ATOM 0 HB2 TRP A 3 11.146 -3.657 -4.042 1.00 71.01 H new ATOM 0 HB3 TRP A 3 10.455 -4.271 -5.530 1.00 71.01 H new ATOM 0 HD1 TRP A 3 9.587 -1.695 -2.739 1.00 10.44 H new ATOM 0 HE1 TRP A 3 8.134 0.186 -3.758 1.00 3.23 H new ATOM 0 HE3 TRP A 3 9.034 -3.636 -7.435 1.00 2.24 H new ATOM 0 HZ2 TRP A 3 6.934 0.728 -6.244 1.00 63.11 H new ATOM 0 HZ3 TRP A 3 7.713 -2.374 -9.085 1.00 51.15 H new ATOM 0 HH2 TRP A 3 6.682 -0.218 -8.498 1.00 74.12 H new ATOM 56 N LYS A 4 10.962 -6.843 -3.442 1.00 74.44 N ATOM 57 CA LYS A 4 11.530 -8.155 -3.730 1.00 32.13 C ATOM 58 C LYS A 4 10.509 -9.259 -3.473 1.00 14.42 C ATOM 59 O LYS A 4 10.468 -10.258 -4.190 1.00 1.32 O ATOM 60 CB LYS A 4 12.778 -8.391 -2.876 1.00 34.44 C ATOM 61 CG LYS A 4 13.946 -7.494 -3.244 1.00 40.25 C ATOM 62 CD LYS A 4 15.112 -7.675 -2.287 1.00 41.32 C ATOM 63 CE LYS A 4 15.910 -8.929 -2.611 1.00 51.53 C ATOM 64 NZ LYS A 4 16.932 -8.679 -3.666 1.00 15.25 N ATOM 0 H LYS A 4 11.394 -6.360 -2.654 1.00 74.44 H new ATOM 0 HA LYS A 4 11.808 -8.180 -4.784 1.00 32.13 H new ATOM 0 HB2 LYS A 4 12.526 -8.233 -1.828 1.00 34.44 H new ATOM 0 HB3 LYS A 4 13.085 -9.432 -2.976 1.00 34.44 H new ATOM 0 HG2 LYS A 4 14.271 -7.717 -4.260 1.00 40.25 H new ATOM 0 HG3 LYS A 4 13.624 -6.453 -3.233 1.00 40.25 H new ATOM 0 HD2 LYS A 4 15.765 -6.804 -2.338 1.00 41.32 H new ATOM 0 HD3 LYS A 4 14.739 -7.734 -1.264 1.00 41.32 H new ATOM 0 HE2 LYS A 4 16.401 -9.290 -1.708 1.00 51.53 H new ATOM 0 HE3 LYS A 4 15.232 -9.716 -2.941 1.00 51.53 H new ATOM 0 HZ1 LYS A 4 17.454 -9.557 -3.858 1.00 15.25 H new ATOM 0 HZ2 LYS A 4 16.461 -8.358 -4.536 1.00 15.25 H new ATOM 0 HZ3 LYS A 4 17.595 -7.946 -3.341 1.00 15.25 H new ATOM 78 N GLU A 5 9.685 -9.069 -2.446 1.00 60.45 N ATOM 79 CA GLU A 5 8.664 -10.050 -2.097 1.00 14.52 C ATOM 80 C GLU A 5 7.567 -10.094 -3.157 1.00 31.20 C ATOM 81 O GLU A 5 6.972 -11.143 -3.408 1.00 3.35 O ATOM 82 CB GLU A 5 8.056 -9.721 -0.732 1.00 15.42 C ATOM 83 CG GLU A 5 6.948 -10.673 -0.313 1.00 52.25 C ATOM 84 CD GLU A 5 6.482 -10.437 1.110 1.00 2.42 C ATOM 85 OE1 GLU A 5 5.254 -10.394 1.333 1.00 50.14 O ATOM 86 OE2 GLU A 5 7.345 -10.294 2.001 1.00 21.43 O ATOM 0 H GLU A 5 9.705 -8.247 -1.843 1.00 60.45 H new ATOM 0 HA GLU A 5 9.139 -11.030 -2.049 1.00 14.52 H new ATOM 0 HB2 GLU A 5 8.844 -9.740 0.021 1.00 15.42 H new ATOM 0 HB3 GLU A 5 7.661 -8.705 -0.755 1.00 15.42 H new ATOM 0 HG2 GLU A 5 6.102 -10.561 -0.991 1.00 52.25 H new ATOM 0 HG3 GLU A 5 7.301 -11.700 -0.410 1.00 52.25 H new ATOM 93 N VAL A 6 7.304 -8.948 -3.777 1.00 12.15 N ATOM 94 CA VAL A 6 6.279 -8.855 -4.810 1.00 5.01 C ATOM 95 C VAL A 6 6.604 -9.765 -5.989 1.00 43.01 C ATOM 96 O VAL A 6 5.798 -10.611 -6.375 1.00 32.31 O ATOM 97 CB VAL A 6 6.125 -7.409 -5.319 1.00 32.45 C ATOM 98 CG1 VAL A 6 5.057 -7.335 -6.400 1.00 4.24 C ATOM 99 CG2 VAL A 6 5.795 -6.472 -4.167 1.00 21.14 C ATOM 0 H VAL A 6 7.787 -8.071 -3.582 1.00 12.15 H new ATOM 0 HA VAL A 6 5.341 -9.174 -4.356 1.00 5.01 H new ATOM 0 HB VAL A 6 7.072 -7.092 -5.755 1.00 32.45 H new ATOM 0 HG11 VAL A 6 4.962 -6.306 -6.748 1.00 4.24 H new ATOM 0 HG12 VAL A 6 5.340 -7.976 -7.235 1.00 4.24 H new ATOM 0 HG13 VAL A 6 4.103 -7.670 -5.993 1.00 4.24 H new ATOM 0 HG21 VAL A 6 5.690 -5.455 -4.544 1.00 21.14 H new ATOM 0 HG22 VAL A 6 4.861 -6.784 -3.700 1.00 21.14 H new ATOM 0 HG23 VAL A 6 6.598 -6.504 -3.430 1.00 21.14 H new ATOM 109 N VAL A 7 7.792 -9.586 -6.558 1.00 40.55 N ATOM 110 CA VAL A 7 8.225 -10.392 -7.693 1.00 44.45 C ATOM 111 C VAL A 7 8.293 -11.869 -7.324 1.00 72.23 C ATOM 112 O VAL A 7 8.050 -12.739 -8.160 1.00 40.04 O ATOM 113 CB VAL A 7 9.604 -9.939 -8.209 1.00 63.13 C ATOM 114 CG1 VAL A 7 9.976 -10.697 -9.475 1.00 2.23 C ATOM 115 CG2 VAL A 7 9.615 -8.438 -8.455 1.00 14.25 C ATOM 0 H VAL A 7 8.472 -8.890 -6.251 1.00 40.55 H new ATOM 0 HA VAL A 7 7.486 -10.251 -8.482 1.00 44.45 H new ATOM 0 HB VAL A 7 10.349 -10.164 -7.446 1.00 63.13 H new ATOM 0 HG11 VAL A 7 10.953 -10.364 -9.825 1.00 2.23 H new ATOM 0 HG12 VAL A 7 10.012 -11.765 -9.262 1.00 2.23 H new ATOM 0 HG13 VAL A 7 9.230 -10.506 -10.246 1.00 2.23 H new ATOM 0 HG21 VAL A 7 10.597 -8.136 -8.819 1.00 14.25 H new ATOM 0 HG22 VAL A 7 8.859 -8.186 -9.199 1.00 14.25 H new ATOM 0 HG23 VAL A 7 9.397 -7.915 -7.524 1.00 14.25 H new ATOM 125 N GLN A 8 8.624 -12.145 -6.067 1.00 13.21 N ATOM 126 CA GLN A 8 8.723 -13.518 -5.587 1.00 61.22 C ATOM 127 C GLN A 8 7.431 -14.283 -5.853 1.00 53.35 C ATOM 128 O GLN A 8 7.453 -15.481 -6.133 1.00 2.50 O ATOM 129 CB GLN A 8 9.041 -13.536 -4.091 1.00 64.31 C ATOM 130 CG GLN A 8 9.448 -14.906 -3.572 1.00 74.21 C ATOM 131 CD GLN A 8 10.847 -15.301 -4.001 1.00 21.24 C ATOM 132 OE1 GLN A 8 11.837 -14.837 -3.433 1.00 74.14 O ATOM 133 NE2 GLN A 8 10.937 -16.163 -5.007 1.00 23.02 N ATOM 0 H GLN A 8 8.828 -11.436 -5.363 1.00 13.21 H new ATOM 0 HA GLN A 8 9.532 -14.008 -6.129 1.00 61.22 H new ATOM 0 HB2 GLN A 8 9.844 -12.827 -3.890 1.00 64.31 H new ATOM 0 HB3 GLN A 8 8.167 -13.192 -3.538 1.00 64.31 H new ATOM 0 HG2 GLN A 8 9.391 -14.909 -2.483 1.00 74.21 H new ATOM 0 HG3 GLN A 8 8.738 -15.652 -3.930 1.00 74.21 H new ATOM 0 HE21 GLN A 8 10.090 -16.522 -5.448 1.00 23.02 H new ATOM 0 HE22 GLN A 8 11.853 -16.466 -5.338 1.00 23.02 H new ATOM 142 N ASN A 9 6.305 -13.582 -5.764 1.00 41.42 N ATOM 143 CA ASN A 9 5.002 -14.195 -5.995 1.00 22.13 C ATOM 144 C ASN A 9 4.818 -14.544 -7.469 1.00 0.54 C ATOM 145 O ASN A 9 4.081 -15.467 -7.812 1.00 24.24 O ATOM 146 CB ASN A 9 3.885 -13.255 -5.538 1.00 33.22 C ATOM 147 CG ASN A 9 3.582 -13.393 -4.058 1.00 60.22 C ATOM 148 OD1 ASN A 9 3.343 -14.494 -3.562 1.00 63.31 O ATOM 149 ND2 ASN A 9 3.590 -12.273 -3.346 1.00 5.53 N ATOM 0 H ASN A 9 6.269 -12.589 -5.534 1.00 41.42 H new ATOM 0 HA ASN A 9 4.953 -15.116 -5.414 1.00 22.13 H new ATOM 0 HB2 ASN A 9 4.170 -12.225 -5.753 1.00 33.22 H new ATOM 0 HB3 ASN A 9 2.982 -13.462 -6.112 1.00 33.22 H new ATOM 0 HD21 ASN A 9 3.393 -12.303 -2.346 1.00 5.53 H new ATOM 0 HD22 ASN A 9 3.793 -11.382 -3.799 1.00 5.53 H new ATOM 156 N GLY A 10 5.494 -13.797 -8.337 1.00 10.23 N ATOM 157 CA GLY A 10 5.392 -14.042 -9.763 1.00 60.34 C ATOM 158 C GLY A 10 6.427 -15.034 -10.257 1.00 2.35 C ATOM 159 O GLY A 10 6.206 -15.730 -11.247 1.00 50.51 O ATOM 0 H GLY A 10 6.110 -13.027 -8.077 1.00 10.23 H new ATOM 0 HA2 GLY A 10 4.395 -14.417 -9.994 1.00 60.34 H new ATOM 0 HA3 GLY A 10 5.510 -13.101 -10.300 1.00 60.34 H new ATOM 163 N GLN A 11 7.560 -15.097 -9.565 1.00 45.20 N ATOM 164 CA GLN A 11 8.634 -16.009 -9.941 1.00 3.13 C ATOM 165 C GLN A 11 8.418 -17.387 -9.325 1.00 71.42 C ATOM 166 O GLN A 11 8.863 -18.399 -9.869 1.00 35.13 O ATOM 167 CB GLN A 11 9.987 -15.447 -9.500 1.00 31.03 C ATOM 168 CG GLN A 11 10.376 -14.164 -10.216 1.00 54.13 C ATOM 169 CD GLN A 11 11.733 -13.644 -9.787 1.00 3.11 C ATOM 170 OE1 GLN A 11 12.231 -13.986 -8.714 1.00 13.34 O ATOM 171 NE2 GLN A 11 12.341 -12.812 -10.625 1.00 22.40 N ATOM 0 H GLN A 11 7.758 -14.528 -8.742 1.00 45.20 H new ATOM 0 HA GLN A 11 8.627 -16.111 -11.026 1.00 3.13 H new ATOM 0 HB2 GLN A 11 9.961 -15.260 -8.426 1.00 31.03 H new ATOM 0 HB3 GLN A 11 10.757 -16.198 -9.674 1.00 31.03 H new ATOM 0 HG2 GLN A 11 10.382 -14.341 -11.292 1.00 54.13 H new ATOM 0 HG3 GLN A 11 9.621 -13.402 -10.023 1.00 54.13 H new ATOM 0 HE21 GLN A 11 11.892 -12.555 -11.504 1.00 22.40 H new ATOM 0 HE22 GLN A 11 13.257 -12.430 -10.389 1.00 22.40 H new ATOM 180 N THR A 12 7.732 -17.421 -8.187 1.00 11.11 N ATOM 181 CA THR A 12 7.458 -18.675 -7.496 1.00 53.33 C ATOM 182 C THR A 12 6.695 -19.642 -8.395 1.00 3.13 C ATOM 183 O THR A 12 6.779 -20.859 -8.225 1.00 2.43 O ATOM 184 CB THR A 12 6.647 -18.441 -6.208 1.00 15.31 C ATOM 185 OG1 THR A 12 6.548 -19.660 -5.463 1.00 2.42 O ATOM 186 CG2 THR A 12 5.253 -17.925 -6.532 1.00 53.22 C ATOM 0 H THR A 12 7.356 -16.594 -7.724 1.00 11.11 H new ATOM 0 HA THR A 12 8.423 -19.110 -7.235 1.00 53.33 H new ATOM 0 HB THR A 12 7.165 -17.691 -5.610 1.00 15.31 H new ATOM 0 HG1 THR A 12 6.032 -19.502 -4.645 1.00 2.42 H new ATOM 0 HG21 THR A 12 4.699 -17.767 -5.607 1.00 53.22 H new ATOM 0 HG22 THR A 12 5.331 -16.982 -7.074 1.00 53.22 H new ATOM 0 HG23 THR A 12 4.729 -18.655 -7.148 1.00 53.22 H new ATOM 194 N ILE A 13 5.953 -19.094 -9.351 1.00 10.23 N ATOM 195 CA ILE A 13 5.177 -19.909 -10.277 1.00 23.41 C ATOM 196 C ILE A 13 6.011 -20.306 -11.491 1.00 14.40 C ATOM 197 O ILE A 13 5.893 -21.420 -12.001 1.00 43.01 O ATOM 198 CB ILE A 13 3.913 -19.171 -10.755 1.00 3.41 C ATOM 199 CG1 ILE A 13 3.127 -18.634 -9.557 1.00 54.55 C ATOM 200 CG2 ILE A 13 3.045 -20.096 -11.594 1.00 52.44 C ATOM 201 CD1 ILE A 13 2.694 -19.710 -8.587 1.00 75.00 C ATOM 0 H ILE A 13 5.873 -18.089 -9.505 1.00 10.23 H new ATOM 0 HA ILE A 13 4.879 -20.806 -9.734 1.00 23.41 H new ATOM 0 HB ILE A 13 4.215 -18.327 -11.376 1.00 3.41 H new ATOM 0 HG12 ILE A 13 3.740 -17.905 -9.028 1.00 54.55 H new ATOM 0 HG13 ILE A 13 2.245 -18.106 -9.919 1.00 54.55 H new ATOM 0 HG21 ILE A 13 2.155 -19.560 -11.924 1.00 52.44 H new ATOM 0 HG22 ILE A 13 3.609 -20.434 -12.463 1.00 52.44 H new ATOM 0 HG23 ILE A 13 2.748 -20.958 -10.996 1.00 52.44 H new ATOM 0 HD11 ILE A 13 2.142 -19.257 -7.763 1.00 75.00 H new ATOM 0 HD12 ILE A 13 2.054 -20.427 -9.101 1.00 75.00 H new ATOM 0 HD13 ILE A 13 3.573 -20.223 -8.196 1.00 75.00 H new ATOM 213 N PHE A 14 6.854 -19.386 -11.948 1.00 60.24 N ATOM 214 CA PHE A 14 7.709 -19.639 -13.103 1.00 34.44 C ATOM 215 C PHE A 14 8.810 -20.637 -12.756 1.00 35.44 C ATOM 216 O PHE A 14 8.982 -21.649 -13.436 1.00 2.22 O ATOM 217 CB PHE A 14 8.328 -18.332 -13.602 1.00 23.45 C ATOM 218 CG PHE A 14 9.168 -18.500 -14.835 1.00 41.15 C ATOM 219 CD1 PHE A 14 10.506 -18.847 -14.737 1.00 51.33 C ATOM 220 CD2 PHE A 14 8.620 -18.310 -16.094 1.00 13.13 C ATOM 221 CE1 PHE A 14 11.282 -19.002 -15.871 1.00 15.02 C ATOM 222 CE2 PHE A 14 9.390 -18.464 -17.231 1.00 22.23 C ATOM 223 CZ PHE A 14 10.723 -18.809 -17.119 1.00 71.41 C ATOM 0 H PHE A 14 6.964 -18.459 -11.537 1.00 60.24 H new ATOM 0 HA PHE A 14 7.092 -20.066 -13.894 1.00 34.44 H new ATOM 0 HB2 PHE A 14 7.531 -17.618 -13.809 1.00 23.45 H new ATOM 0 HB3 PHE A 14 8.942 -17.904 -12.809 1.00 23.45 H new ATOM 0 HD1 PHE A 14 10.948 -18.998 -13.763 1.00 51.33 H new ATOM 0 HD2 PHE A 14 7.579 -18.038 -16.187 1.00 13.13 H new ATOM 0 HE1 PHE A 14 12.323 -19.274 -15.781 1.00 15.02 H new ATOM 0 HE2 PHE A 14 8.950 -18.315 -18.206 1.00 22.23 H new ATOM 0 HZ PHE A 14 11.327 -18.928 -18.006 1.00 71.41 H new ATOM 233 N SER A 15 9.552 -20.345 -11.693 1.00 11.43 N ATOM 234 CA SER A 15 10.639 -21.213 -11.257 1.00 63.21 C ATOM 235 C SER A 15 10.122 -22.612 -10.935 1.00 14.32 C ATOM 236 O SER A 15 10.822 -23.605 -11.129 1.00 2.42 O ATOM 237 CB SER A 15 11.335 -20.619 -10.031 1.00 35.25 C ATOM 238 OG SER A 15 11.988 -21.626 -9.277 1.00 34.10 O ATOM 0 H SER A 15 9.420 -19.513 -11.117 1.00 11.43 H new ATOM 0 HA SER A 15 11.358 -21.289 -12.072 1.00 63.21 H new ATOM 0 HB2 SER A 15 12.060 -19.870 -10.348 1.00 35.25 H new ATOM 0 HB3 SER A 15 10.603 -20.109 -9.405 1.00 35.25 H new ATOM 0 HG SER A 15 12.426 -21.220 -8.500 1.00 34.10 H new ATOM 244 N ALA A 16 8.890 -22.681 -10.441 1.00 54.43 N ATOM 245 CA ALA A 16 8.276 -23.956 -10.094 1.00 22.34 C ATOM 246 C ALA A 16 8.167 -24.864 -11.314 1.00 42.22 C ATOM 247 O ALA A 16 8.102 -26.086 -11.188 1.00 11.35 O ATOM 248 CB ALA A 16 6.904 -23.731 -9.477 1.00 33.24 C ATOM 0 H ALA A 16 8.298 -21.868 -10.272 1.00 54.43 H new ATOM 0 HA ALA A 16 8.915 -24.450 -9.362 1.00 22.34 H new ATOM 0 HB1 ALA A 16 6.457 -24.692 -9.223 1.00 33.24 H new ATOM 0 HB2 ALA A 16 7.005 -23.128 -8.575 1.00 33.24 H new ATOM 0 HB3 ALA A 16 6.265 -23.211 -10.191 1.00 33.24 H new ATOM 254 N GLY A 17 8.147 -24.257 -12.497 1.00 63.23 N ATOM 255 CA GLY A 17 8.045 -25.026 -13.724 1.00 22.33 C ATOM 256 C GLY A 17 9.209 -25.980 -13.909 1.00 1.51 C ATOM 257 O GLY A 17 9.136 -26.908 -14.713 1.00 63.21 O ATOM 0 H GLY A 17 8.200 -23.247 -12.628 1.00 63.23 H new ATOM 0 HA2 GLY A 17 7.113 -25.591 -13.718 1.00 22.33 H new ATOM 0 HA3 GLY A 17 7.999 -24.345 -14.573 1.00 22.33 H new ATOM 261 N GLN A 18 10.285 -25.748 -13.164 1.00 65.52 N ATOM 262 CA GLN A 18 11.471 -26.593 -13.253 1.00 34.23 C ATOM 263 C GLN A 18 11.390 -27.750 -12.262 1.00 74.22 C ATOM 264 O GLN A 18 11.719 -28.889 -12.593 1.00 62.32 O ATOM 265 CB GLN A 18 12.732 -25.768 -12.989 1.00 74.34 C ATOM 266 CG GLN A 18 12.833 -24.521 -13.852 1.00 5.30 C ATOM 267 CD GLN A 18 14.045 -23.674 -13.513 1.00 74.21 C ATOM 268 OE1 GLN A 18 14.793 -23.984 -12.585 1.00 52.34 O ATOM 269 NE2 GLN A 18 14.244 -22.598 -14.265 1.00 64.22 N ATOM 0 H GLN A 18 10.360 -24.983 -12.493 1.00 65.52 H new ATOM 0 HA GLN A 18 11.519 -27.004 -14.261 1.00 34.23 H new ATOM 0 HB2 GLN A 18 12.752 -25.476 -11.939 1.00 74.34 H new ATOM 0 HB3 GLN A 18 13.608 -26.393 -13.163 1.00 74.34 H new ATOM 0 HG2 GLN A 18 12.880 -24.813 -14.901 1.00 5.30 H new ATOM 0 HG3 GLN A 18 11.930 -23.923 -13.727 1.00 5.30 H new ATOM 0 HE21 GLN A 18 13.598 -22.380 -15.024 1.00 64.22 H new ATOM 0 HE22 GLN A 18 15.043 -21.990 -14.084 1.00 64.22 H new ATOM 278 N LYS A 19 10.949 -27.451 -11.045 1.00 2.41 N ATOM 279 CA LYS A 19 10.824 -28.465 -10.005 1.00 54.01 C ATOM 280 C LYS A 19 9.650 -29.396 -10.292 1.00 61.24 C ATOM 281 O LYS A 19 9.690 -30.582 -9.962 1.00 62.22 O ATOM 282 CB LYS A 19 10.640 -27.803 -8.638 1.00 2.04 C ATOM 283 CG LYS A 19 9.259 -27.206 -8.431 1.00 40.54 C ATOM 284 CD LYS A 19 9.102 -26.634 -7.032 1.00 50.34 C ATOM 285 CE LYS A 19 8.942 -27.735 -5.995 1.00 40.51 C ATOM 286 NZ LYS A 19 8.857 -27.186 -4.613 1.00 72.31 N ATOM 0 H LYS A 19 10.672 -26.513 -10.754 1.00 2.41 H new ATOM 0 HA LYS A 19 11.740 -29.055 -9.996 1.00 54.01 H new ATOM 0 HB2 LYS A 19 10.828 -28.541 -7.858 1.00 2.04 H new ATOM 0 HB3 LYS A 19 11.387 -27.018 -8.521 1.00 2.04 H new ATOM 0 HG2 LYS A 19 9.087 -26.421 -9.167 1.00 40.54 H new ATOM 0 HG3 LYS A 19 8.502 -27.972 -8.599 1.00 40.54 H new ATOM 0 HD2 LYS A 19 9.972 -26.025 -6.787 1.00 50.34 H new ATOM 0 HD3 LYS A 19 8.234 -25.976 -7.002 1.00 50.34 H new ATOM 0 HE2 LYS A 19 8.043 -28.311 -6.213 1.00 40.51 H new ATOM 0 HE3 LYS A 19 9.785 -28.422 -6.062 1.00 40.51 H new ATOM 0 HZ1 LYS A 19 8.748 -27.967 -3.935 1.00 72.31 H new ATOM 0 HZ2 LYS A 19 9.726 -26.657 -4.396 1.00 72.31 H new ATOM 0 HZ3 LYS A 19 8.037 -26.550 -4.542 1.00 72.31 H new ATOM 300 N LEU A 20 8.607 -28.853 -10.910 1.00 1.30 N ATOM 301 CA LEU A 20 7.422 -29.636 -11.243 1.00 42.45 C ATOM 302 C LEU A 20 7.800 -30.886 -12.032 1.00 14.24 C ATOM 303 O LEU A 20 7.112 -31.904 -11.967 1.00 23.13 O ATOM 304 CB LEU A 20 6.437 -28.788 -12.051 1.00 23.14 C ATOM 305 CG LEU A 20 4.957 -28.978 -11.717 1.00 23.44 C ATOM 306 CD1 LEU A 20 4.514 -30.396 -12.044 1.00 42.10 C ATOM 307 CD2 LEU A 20 4.696 -28.661 -10.251 1.00 61.14 C ATOM 0 H LEU A 20 8.558 -27.874 -11.191 1.00 1.30 H new ATOM 0 HA LEU A 20 6.947 -29.946 -10.312 1.00 42.45 H new ATOM 0 HB2 LEU A 20 6.689 -27.738 -11.907 1.00 23.14 H new ATOM 0 HB3 LEU A 20 6.581 -29.008 -13.109 1.00 23.14 H new ATOM 0 HG LEU A 20 4.375 -28.287 -12.327 1.00 23.44 H new ATOM 0 HD11 LEU A 20 3.458 -30.513 -11.800 1.00 42.10 H new ATOM 0 HD12 LEU A 20 4.664 -30.588 -13.106 1.00 42.10 H new ATOM 0 HD13 LEU A 20 5.102 -31.105 -11.460 1.00 42.10 H new ATOM 0 HD21 LEU A 20 3.638 -28.802 -10.031 1.00 61.14 H new ATOM 0 HD22 LEU A 20 5.289 -29.327 -9.624 1.00 61.14 H new ATOM 0 HD23 LEU A 20 4.975 -27.627 -10.047 1.00 61.14 H new