USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 143 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 SER OG : rot -41:sc= 0.0188 USER MOD Single : A 7 SER OG : rot 20:sc= 0.448! USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 5.714 -5.843 -1.379 1.00 45.54 N ATOM 48 CA SER A 4 5.757 -7.282 -1.148 1.00 44.42 C ATOM 49 C SER A 4 6.540 -7.986 -2.252 1.00 73.24 C ATOM 50 O SER A 4 6.932 -9.145 -2.109 1.00 75.25 O ATOM 51 CB SER A 4 4.339 -7.850 -1.070 1.00 40.44 C ATOM 52 OG SER A 4 4.344 -9.161 -0.534 1.00 34.21 O ATOM 0 HA SER A 4 6.263 -7.458 -0.199 1.00 44.42 H new ATOM 0 HB2 SER A 4 3.718 -7.203 -0.450 1.00 40.44 H new ATOM 0 HB3 SER A 4 3.893 -7.862 -2.065 1.00 40.44 H new ATOM 0 HG SER A 4 5.098 -9.664 -0.906 1.00 34.21 H new ATOM 58 N LEU A 5 6.763 -7.278 -3.354 1.00 25.30 N ATOM 59 CA LEU A 5 7.499 -7.834 -4.484 1.00 61.25 C ATOM 60 C LEU A 5 8.720 -6.980 -4.813 1.00 35.21 C ATOM 61 O LEU A 5 9.827 -7.496 -4.967 1.00 52.32 O ATOM 62 CB LEU A 5 6.589 -7.936 -5.710 1.00 22.32 C ATOM 63 CG LEU A 5 5.228 -8.594 -5.482 1.00 14.32 C ATOM 64 CD1 LEU A 5 4.476 -8.734 -6.796 1.00 55.42 C ATOM 65 CD2 LEU A 5 5.396 -9.951 -4.814 1.00 53.13 C ATOM 0 H LEU A 5 6.445 -6.318 -3.489 1.00 25.30 H new ATOM 0 HA LEU A 5 7.840 -8.832 -4.208 1.00 61.25 H new ATOM 0 HB2 LEU A 5 6.424 -6.932 -6.100 1.00 22.32 H new ATOM 0 HB3 LEU A 5 7.116 -8.495 -6.483 1.00 22.32 H new ATOM 0 HG LEU A 5 4.644 -7.955 -4.819 1.00 14.32 H new ATOM 0 HD11 LEU A 5 3.510 -9.204 -6.614 1.00 55.42 H new ATOM 0 HD12 LEU A 5 4.323 -7.748 -7.234 1.00 55.42 H new ATOM 0 HD13 LEU A 5 5.056 -9.350 -7.483 1.00 55.42 H new ATOM 0 HD21 LEU A 5 4.417 -10.404 -4.660 1.00 53.13 H new ATOM 0 HD22 LEU A 5 5.999 -10.598 -5.451 1.00 53.13 H new ATOM 0 HD23 LEU A 5 5.893 -9.824 -3.852 1.00 53.13 H new ATOM 77 N ARG A 6 8.509 -5.672 -4.916 1.00 64.03 N ATOM 78 CA ARG A 6 9.593 -4.746 -5.225 1.00 74.33 C ATOM 79 C ARG A 6 10.480 -4.521 -4.005 1.00 11.05 C ATOM 80 O ARG A 6 11.497 -3.833 -4.083 1.00 4.42 O ATOM 81 CB ARG A 6 9.027 -3.411 -5.712 1.00 3.43 C ATOM 82 CG ARG A 6 9.886 -2.734 -6.767 1.00 45.13 C ATOM 83 CD ARG A 6 9.049 -1.870 -7.698 1.00 31.45 C ATOM 84 NE ARG A 6 9.663 -1.731 -9.015 1.00 53.04 N ATOM 85 CZ ARG A 6 10.682 -0.918 -9.269 1.00 24.31 C ATOM 86 NH1 ARG A 6 11.200 -0.177 -8.300 1.00 3.35 N ATOM 87 NH2 ARG A 6 11.187 -0.847 -10.494 1.00 54.32 N ATOM 0 H ARG A 6 7.599 -5.230 -4.790 1.00 64.03 H new ATOM 0 HA ARG A 6 10.200 -5.186 -6.016 1.00 74.33 H new ATOM 0 HB2 ARG A 6 8.029 -3.576 -6.119 1.00 3.43 H new ATOM 0 HB3 ARG A 6 8.917 -2.740 -4.860 1.00 3.43 H new ATOM 0 HG2 ARG A 6 10.643 -2.119 -6.281 1.00 45.13 H new ATOM 0 HG3 ARG A 6 10.414 -3.490 -7.348 1.00 45.13 H new ATOM 0 HD2 ARG A 6 8.057 -2.308 -7.805 1.00 31.45 H new ATOM 0 HD3 ARG A 6 8.915 -0.883 -7.254 1.00 31.45 H new ATOM 0 HE ARG A 6 9.289 -2.289 -9.782 1.00 53.04 H new ATOM 0 HH11 ARG A 6 10.816 -0.230 -7.357 1.00 3.35 H new ATOM 0 HH12 ARG A 6 11.983 0.447 -8.498 1.00 3.35 H new ATOM 0 HH21 ARG A 6 10.793 -1.417 -11.242 1.00 54.32 H new ATOM 0 HH22 ARG A 6 11.970 -0.222 -10.688 1.00 54.32 H new ATOM 101 N SER A 7 10.087 -5.105 -2.877 1.00 75.44 N ATOM 102 CA SER A 7 10.843 -4.965 -1.639 1.00 5.00 C ATOM 103 C SER A 7 11.193 -6.332 -1.058 1.00 1.30 C ATOM 104 O SER A 7 11.989 -6.436 -0.124 1.00 72.44 O ATOM 105 CB SER A 7 10.045 -4.153 -0.617 1.00 73.25 C ATOM 106 OG SER A 7 10.388 -4.521 0.707 1.00 33.42 O ATOM 0 H SER A 7 9.248 -5.680 -2.796 1.00 75.44 H new ATOM 0 HA SER A 7 11.770 -4.438 -1.867 1.00 5.00 H new ATOM 0 HB2 SER A 7 10.236 -3.090 -0.763 1.00 73.25 H new ATOM 0 HB3 SER A 7 8.978 -4.310 -0.776 1.00 73.25 H new ATOM 0 HG SER A 7 11.259 -4.970 0.706 1.00 33.42 H new ATOM 112 N ARG A 8 10.592 -7.377 -1.618 1.00 2.35 N ATOM 113 CA ARG A 8 10.838 -8.737 -1.155 1.00 61.32 C ATOM 114 C ARG A 8 12.323 -9.078 -1.234 1.00 24.11 C ATOM 115 O ARG A 8 12.850 -9.800 -0.387 1.00 43.31 O ATOM 116 CB ARG A 8 10.030 -9.735 -1.987 1.00 22.22 C ATOM 117 CG ARG A 8 10.634 -11.130 -2.021 1.00 2.41 C ATOM 118 CD ARG A 8 11.560 -11.307 -3.214 1.00 42.41 C ATOM 119 NE ARG A 8 10.885 -11.943 -4.341 1.00 74.35 N ATOM 120 CZ ARG A 8 10.630 -13.245 -4.405 1.00 72.44 C ATOM 121 NH1 ARG A 8 10.992 -14.045 -3.412 1.00 1.34 N ATOM 122 NH2 ARG A 8 10.011 -13.750 -5.465 1.00 32.41 N ATOM 0 H ARG A 8 9.932 -7.308 -2.392 1.00 2.35 H new ATOM 0 HA ARG A 8 10.523 -8.802 -0.114 1.00 61.32 H new ATOM 0 HB2 ARG A 8 9.019 -9.796 -1.585 1.00 22.22 H new ATOM 0 HB3 ARG A 8 9.945 -9.360 -3.007 1.00 22.22 H new ATOM 0 HG2 ARG A 8 11.187 -11.311 -1.099 1.00 2.41 H new ATOM 0 HG3 ARG A 8 9.837 -11.872 -2.065 1.00 2.41 H new ATOM 0 HD2 ARG A 8 11.943 -10.334 -3.523 1.00 42.41 H new ATOM 0 HD3 ARG A 8 12.419 -11.909 -2.920 1.00 42.41 H new ATOM 0 HE ARG A 8 10.593 -11.356 -5.122 1.00 74.35 H new ATOM 0 HH11 ARG A 8 11.468 -13.661 -2.596 1.00 1.34 H new ATOM 0 HH12 ARG A 8 10.795 -15.044 -3.464 1.00 1.34 H new ATOM 0 HH21 ARG A 8 9.731 -13.138 -6.231 1.00 32.41 H new ATOM 0 HH22 ARG A 8 9.816 -14.750 -5.513 1.00 32.41 H new ATOM 136 N TRP A 9 12.991 -8.555 -2.255 1.00 44.14 N ATOM 137 CA TRP A 9 14.416 -8.804 -2.445 1.00 30.41 C ATOM 138 C TRP A 9 15.244 -8.032 -1.424 1.00 44.13 C ATOM 139 O TRP A 9 16.462 -8.193 -1.349 1.00 53.01 O ATOM 140 CB TRP A 9 14.839 -8.416 -3.863 1.00 14.54 C ATOM 141 CG TRP A 9 13.774 -8.661 -4.888 1.00 54.22 C ATOM 142 CD1 TRP A 9 12.888 -7.747 -5.385 1.00 63.31 C ATOM 143 CD2 TRP A 9 13.481 -9.901 -5.540 1.00 64.44 C ATOM 144 NE1 TRP A 9 12.063 -8.345 -6.307 1.00 23.41 N ATOM 145 CE2 TRP A 9 12.407 -9.666 -6.421 1.00 23.31 C ATOM 146 CE3 TRP A 9 14.024 -11.187 -5.468 1.00 72.31 C ATOM 147 CZ2 TRP A 9 11.867 -10.670 -7.220 1.00 32.30 C ATOM 148 CZ3 TRP A 9 13.486 -12.183 -6.262 1.00 0.45 C ATOM 149 CH2 TRP A 9 12.417 -11.920 -7.129 1.00 2.23 C ATOM 0 H TRP A 9 12.569 -7.956 -2.965 1.00 44.14 H new ATOM 0 HA TRP A 9 14.596 -9.869 -2.300 1.00 30.41 H new ATOM 0 HB2 TRP A 9 15.111 -7.361 -3.877 1.00 14.54 H new ATOM 0 HB3 TRP A 9 15.732 -8.979 -4.135 1.00 14.54 H new ATOM 0 HD1 TRP A 9 12.843 -6.707 -5.096 1.00 63.31 H new ATOM 0 HE1 TRP A 9 11.316 -7.881 -6.823 1.00 23.41 H new ATOM 0 HE3 TRP A 9 14.849 -11.399 -4.804 1.00 72.31 H new ATOM 0 HZ2 TRP A 9 11.043 -10.470 -7.888 1.00 32.30 H new ATOM 0 HZ3 TRP A 9 13.897 -13.181 -6.213 1.00 0.45 H new ATOM 0 HH2 TRP A 9 12.019 -12.719 -7.737 1.00 2.23 H new ATOM 160 N GLY A 10 14.576 -7.192 -0.639 1.00 40.05 N ATOM 161 CA GLY A 10 15.268 -6.407 0.366 1.00 33.24 C ATOM 162 C GLY A 10 15.757 -7.252 1.526 1.00 62.44 C ATOM 163 O GLY A 10 16.954 -7.289 1.814 1.00 75.31 O ATOM 0 H GLY A 10 13.568 -7.041 -0.681 1.00 40.05 H new ATOM 0 HA2 GLY A 10 16.117 -5.901 -0.094 1.00 33.24 H new ATOM 0 HA3 GLY A 10 14.600 -5.632 0.741 1.00 33.24 H new ATOM 167 N ARG A 11 14.830 -7.932 2.193 1.00 5.23 N ATOM 168 CA ARG A 11 15.174 -8.778 3.330 1.00 60.24 C ATOM 169 C ARG A 11 15.574 -10.176 2.865 1.00 14.24 C ATOM 170 O ARG A 11 16.442 -10.814 3.460 1.00 65.01 O ATOM 171 CB ARG A 11 13.995 -8.869 4.300 1.00 71.10 C ATOM 172 CG ARG A 11 14.378 -9.384 5.678 1.00 62.03 C ATOM 173 CD ARG A 11 13.206 -10.070 6.362 1.00 1.10 C ATOM 174 NE ARG A 11 12.009 -9.233 6.366 1.00 20.54 N ATOM 175 CZ ARG A 11 11.868 -8.156 7.130 1.00 44.41 C ATOM 176 NH1 ARG A 11 12.845 -7.785 7.946 1.00 64.10 N ATOM 177 NH2 ARG A 11 10.749 -7.445 7.078 1.00 73.54 N ATOM 0 H ARG A 11 13.836 -7.914 1.966 1.00 5.23 H new ATOM 0 HA ARG A 11 16.023 -8.327 3.843 1.00 60.24 H new ATOM 0 HB2 ARG A 11 13.543 -7.882 4.403 1.00 71.10 H new ATOM 0 HB3 ARG A 11 13.235 -9.525 3.875 1.00 71.10 H new ATOM 0 HG2 ARG A 11 15.209 -10.084 5.588 1.00 62.03 H new ATOM 0 HG3 ARG A 11 14.725 -8.555 6.294 1.00 62.03 H new ATOM 0 HD2 ARG A 11 12.989 -11.010 5.854 1.00 1.10 H new ATOM 0 HD3 ARG A 11 13.479 -10.317 7.388 1.00 1.10 H new ATOM 0 HE ARG A 11 11.239 -9.490 5.748 1.00 20.54 H new ATOM 0 HH11 ARG A 11 13.708 -8.327 7.988 1.00 64.10 H new ATOM 0 HH12 ARG A 11 12.734 -6.957 8.532 1.00 64.10 H new ATOM 0 HH21 ARG A 11 9.995 -7.725 6.451 1.00 73.54 H new ATOM 0 HH22 ARG A 11 10.642 -6.618 7.666 1.00 73.54 H new ATOM 191 N PHE A 12 14.933 -10.645 1.800 1.00 30.40 N ATOM 192 CA PHE A 12 15.220 -11.968 1.257 1.00 41.23 C ATOM 193 C PHE A 12 16.697 -12.098 0.894 1.00 33.15 C ATOM 194 O PHE A 12 17.355 -13.070 1.266 1.00 65.53 O ATOM 195 CB PHE A 12 14.355 -12.234 0.023 1.00 23.50 C ATOM 196 CG PHE A 12 14.416 -13.657 -0.456 1.00 0.14 C ATOM 197 CD1 PHE A 12 14.283 -14.708 0.437 1.00 63.30 C ATOM 198 CD2 PHE A 12 14.605 -13.943 -1.798 1.00 44.51 C ATOM 199 CE1 PHE A 12 14.340 -16.018 -0.001 1.00 13.02 C ATOM 200 CE2 PHE A 12 14.662 -15.250 -2.242 1.00 22.31 C ATOM 201 CZ PHE A 12 14.528 -16.289 -1.342 1.00 21.40 C ATOM 0 H PHE A 12 14.212 -10.129 1.296 1.00 30.40 H new ATOM 0 HA PHE A 12 14.986 -12.707 2.023 1.00 41.23 H new ATOM 0 HB2 PHE A 12 13.320 -11.980 0.253 1.00 23.50 H new ATOM 0 HB3 PHE A 12 14.673 -11.573 -0.783 1.00 23.50 H new ATOM 0 HD1 PHE A 12 14.133 -14.502 1.486 1.00 63.30 H new ATOM 0 HD2 PHE A 12 14.709 -13.134 -2.506 1.00 44.51 H new ATOM 0 HE1 PHE A 12 14.238 -16.829 0.705 1.00 13.02 H new ATOM 0 HE2 PHE A 12 14.811 -15.459 -3.291 1.00 22.31 H new ATOM 0 HZ PHE A 12 14.570 -17.312 -1.686 1.00 21.40 H new ATOM 211 N LEU A 13 17.210 -11.112 0.167 1.00 61.42 N ATOM 212 CA LEU A 13 18.609 -11.116 -0.247 1.00 50.42 C ATOM 213 C LEU A 13 19.532 -11.296 0.954 1.00 71.43 C ATOM 214 O LEU A 13 20.573 -11.948 0.858 1.00 41.43 O ATOM 215 CB LEU A 13 18.949 -9.814 -0.975 1.00 10.44 C ATOM 216 CG LEU A 13 18.601 -9.766 -2.463 1.00 11.53 C ATOM 217 CD1 LEU A 13 19.810 -10.139 -3.306 1.00 42.51 C ATOM 218 CD2 LEU A 13 17.431 -10.690 -2.767 1.00 12.31 C ATOM 0 H LEU A 13 16.679 -10.300 -0.148 1.00 61.42 H new ATOM 0 HA LEU A 13 18.759 -11.955 -0.926 1.00 50.42 H new ATOM 0 HB2 LEU A 13 18.431 -8.996 -0.475 1.00 10.44 H new ATOM 0 HB3 LEU A 13 20.018 -9.629 -0.866 1.00 10.44 H new ATOM 0 HG LEU A 13 18.308 -8.747 -2.715 1.00 11.53 H new ATOM 0 HD11 LEU A 13 19.543 -10.099 -4.362 1.00 42.51 H new ATOM 0 HD12 LEU A 13 20.621 -9.437 -3.110 1.00 42.51 H new ATOM 0 HD13 LEU A 13 20.134 -11.148 -3.051 1.00 42.51 H new ATOM 0 HD21 LEU A 13 17.197 -10.643 -3.831 1.00 12.31 H new ATOM 0 HD22 LEU A 13 17.696 -11.713 -2.498 1.00 12.31 H new ATOM 0 HD23 LEU A 13 16.561 -10.377 -2.190 1.00 12.31 H new ATOM 230 N LEU A 14 19.143 -10.718 2.085 1.00 73.24 N ATOM 231 CA LEU A 14 19.934 -10.817 3.306 1.00 31.23 C ATOM 232 C LEU A 14 20.132 -12.275 3.710 1.00 44.22 C ATOM 233 O LEU A 14 21.093 -12.611 4.401 1.00 63.30 O ATOM 234 CB LEU A 14 19.254 -10.050 4.441 1.00 13.04 C ATOM 235 CG LEU A 14 20.043 -8.879 5.028 1.00 63.04 C ATOM 236 CD1 LEU A 14 19.325 -7.565 4.764 1.00 75.14 C ATOM 237 CD2 LEU A 14 20.264 -9.078 6.520 1.00 35.21 C ATOM 0 H LEU A 14 18.284 -10.176 2.182 1.00 73.24 H new ATOM 0 HA LEU A 14 20.912 -10.376 3.113 1.00 31.23 H new ATOM 0 HB2 LEU A 14 18.299 -9.672 4.076 1.00 13.04 H new ATOM 0 HB3 LEU A 14 19.032 -10.752 5.245 1.00 13.04 H new ATOM 0 HG LEU A 14 21.017 -8.842 4.539 1.00 63.04 H new ATOM 0 HD11 LEU A 14 19.902 -6.743 5.189 1.00 75.14 H new ATOM 0 HD12 LEU A 14 19.221 -7.417 3.689 1.00 75.14 H new ATOM 0 HD13 LEU A 14 18.337 -7.591 5.224 1.00 75.14 H new ATOM 0 HD21 LEU A 14 20.827 -8.235 6.920 1.00 35.21 H new ATOM 0 HD22 LEU A 14 19.300 -9.143 7.025 1.00 35.21 H new ATOM 0 HD23 LEU A 14 20.823 -9.999 6.685 1.00 35.21 H new ATOM 249 N GLN A 15 19.218 -13.134 3.272 1.00 64.54 N ATOM 250 CA GLN A 15 19.295 -14.556 3.586 1.00 34.24 C ATOM 251 C GLN A 15 20.221 -15.280 2.615 1.00 52.03 C ATOM 252 O GLN A 15 20.509 -16.465 2.783 1.00 43.10 O ATOM 253 CB GLN A 15 17.901 -15.185 3.545 1.00 53.31 C ATOM 254 CG GLN A 15 16.884 -14.469 4.419 1.00 1.43 C ATOM 255 CD GLN A 15 15.584 -15.237 4.553 1.00 64.54 C ATOM 256 OE1 GLN A 15 15.274 -16.101 3.732 1.00 32.40 O ATOM 257 NE2 GLN A 15 14.816 -14.927 5.590 1.00 3.14 N ATOM 0 H GLN A 15 18.416 -12.871 2.699 1.00 64.54 H new ATOM 0 HA GLN A 15 19.703 -14.658 4.592 1.00 34.24 H new ATOM 0 HB2 GLN A 15 17.544 -15.189 2.515 1.00 53.31 H new ATOM 0 HB3 GLN A 15 17.972 -16.225 3.862 1.00 53.31 H new ATOM 0 HG2 GLN A 15 17.311 -14.309 5.409 1.00 1.43 H new ATOM 0 HG3 GLN A 15 16.678 -13.485 3.998 1.00 1.43 H new ATOM 0 HE21 GLN A 15 15.112 -14.204 6.246 1.00 3.14 H new ATOM 0 HE22 GLN A 15 13.930 -15.412 5.731 1.00 3.14 H new ATOM 266 N ARG A 16 20.683 -14.560 1.598 1.00 3.30 N ATOM 267 CA ARG A 16 21.576 -15.134 0.598 1.00 33.14 C ATOM 268 C ARG A 16 22.903 -14.382 0.558 1.00 31.44 C ATOM 269 O ARG A 16 23.880 -14.858 -0.018 1.00 42.20 O ATOM 270 CB ARG A 16 20.918 -15.102 -0.782 1.00 75.22 C ATOM 271 CG ARG A 16 19.404 -14.977 -0.732 1.00 54.25 C ATOM 272 CD ARG A 16 18.761 -15.479 -2.016 1.00 15.12 C ATOM 273 NE ARG A 16 19.052 -16.889 -2.258 1.00 74.34 N ATOM 274 CZ ARG A 16 18.740 -17.521 -3.385 1.00 34.05 C ATOM 275 NH1 ARG A 16 18.130 -16.871 -4.366 1.00 44.23 N ATOM 276 NH2 ARG A 16 19.038 -18.806 -3.530 1.00 55.24 N ATOM 0 H ARG A 16 20.454 -13.578 1.445 1.00 3.30 H new ATOM 0 HA ARG A 16 21.773 -16.170 0.875 1.00 33.14 H new ATOM 0 HB2 ARG A 16 21.325 -14.265 -1.350 1.00 75.22 H new ATOM 0 HB3 ARG A 16 21.181 -16.011 -1.322 1.00 75.22 H new ATOM 0 HG2 ARG A 16 19.019 -15.544 0.115 1.00 54.25 H new ATOM 0 HG3 ARG A 16 19.129 -13.935 -0.569 1.00 54.25 H new ATOM 0 HD2 ARG A 16 17.682 -15.336 -1.961 1.00 15.12 H new ATOM 0 HD3 ARG A 16 19.119 -14.885 -2.857 1.00 15.12 H new ATOM 0 HE ARG A 16 19.520 -17.418 -1.522 1.00 74.34 H new ATOM 0 HH11 ARG A 16 17.899 -15.884 -4.257 1.00 44.23 H new ATOM 0 HH12 ARG A 16 17.892 -17.358 -5.230 1.00 44.23 H new ATOM 0 HH21 ARG A 16 19.507 -19.309 -2.776 1.00 55.24 H new ATOM 0 HH22 ARG A 16 18.798 -19.291 -4.395 1.00 55.24 H new ATOM 290 N GLY A 17 22.929 -13.205 1.175 1.00 2.42 N ATOM 291 CA GLY A 17 24.141 -12.406 1.198 1.00 54.13 C ATOM 292 C GLY A 17 24.558 -12.026 2.604 1.00 5.04 C ATOM 293 O GLY A 17 25.701 -11.630 2.834 1.00 22.22 O ATOM 0 H GLY A 17 22.133 -12.790 1.659 1.00 2.42 H new ATOM 0 HA2 GLY A 17 24.948 -12.962 0.721 1.00 54.13 H new ATOM 0 HA3 GLY A 17 23.987 -11.501 0.611 1.00 54.13 H new ATOM 297 N SER A 18 23.630 -12.145 3.548 1.00 2.43 N ATOM 298 CA SER A 18 23.907 -11.805 4.939 1.00 34.22 C ATOM 299 C SER A 18 23.775 -13.033 5.835 1.00 74.54 C ATOM 300 O SER A 18 24.214 -13.027 6.985 1.00 51.34 O ATOM 301 CB SER A 18 22.955 -10.707 5.417 1.00 12.02 C ATOM 302 OG SER A 18 23.620 -9.792 6.271 1.00 54.11 O ATOM 0 H SER A 18 22.680 -12.474 3.375 1.00 2.43 H new ATOM 0 HA SER A 18 24.932 -11.440 5.001 1.00 34.22 H new ATOM 0 HB2 SER A 18 22.546 -10.176 4.557 1.00 12.02 H new ATOM 0 HB3 SER A 18 22.113 -11.155 5.944 1.00 12.02 H new ATOM 0 HG SER A 18 22.991 -9.099 6.562 1.00 54.11 H new ATOM 308 N TRP A 19 23.167 -14.085 5.299 1.00 74.53 N ATOM 309 CA TRP A 19 22.976 -15.322 6.049 1.00 40.15 C ATOM 310 C TRP A 19 23.689 -16.486 5.370 1.00 45.24 C ATOM 311 O TRP A 19 23.101 -17.199 4.556 1.00 30.45 O ATOM 312 CB TRP A 19 21.485 -15.633 6.188 1.00 30.12 C ATOM 313 CG TRP A 19 21.202 -16.789 7.099 1.00 23.30 C ATOM 314 CD1 TRP A 19 21.229 -18.115 6.773 1.00 71.21 C ATOM 315 CD2 TRP A 19 20.848 -16.722 8.485 1.00 45.03 C ATOM 316 NE1 TRP A 19 20.913 -18.876 7.872 1.00 31.34 N ATOM 317 CE2 TRP A 19 20.676 -18.045 8.935 1.00 21.44 C ATOM 318 CE3 TRP A 19 20.663 -15.673 9.389 1.00 34.01 C ATOM 319 CZ2 TRP A 19 20.326 -18.344 10.249 1.00 31.34 C ATOM 320 CZ3 TRP A 19 20.315 -15.971 10.693 1.00 72.32 C ATOM 321 CH2 TRP A 19 20.150 -17.298 11.113 1.00 1.24 C ATOM 0 H TRP A 19 22.798 -14.107 4.348 1.00 74.53 H new ATOM 0 HA TRP A 19 23.406 -15.186 7.041 1.00 40.15 H new ATOM 0 HB2 TRP A 19 20.970 -14.749 6.564 1.00 30.12 H new ATOM 0 HB3 TRP A 19 21.072 -15.847 5.202 1.00 30.12 H new ATOM 0 HD1 TRP A 19 21.464 -18.508 5.795 1.00 71.21 H new ATOM 0 HE1 TRP A 19 20.863 -19.895 7.893 1.00 31.34 H new ATOM 0 HE3 TRP A 19 20.790 -14.648 9.075 1.00 34.01 H new ATOM 0 HZ2 TRP A 19 20.198 -19.366 10.575 1.00 31.34 H new ATOM 0 HZ3 TRP A 19 20.168 -15.168 11.400 1.00 72.32 H new ATOM 0 HH2 TRP A 19 19.879 -17.499 12.139 1.00 1.24 H new