USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 141 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 3 MET CE :methyl -151:sc= -0.257 (180deg=-0.991) USER MOD Single : A 6 SER OG : rot -0:sc= 0.214 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0468 K(o=-0.047,f=-1.7!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 3.004 -3.081 -1.281 1.00 51.04 N ATOM 12 CA ASP A 2 3.286 -4.509 -1.194 1.00 22.01 C ATOM 13 C ASP A 2 2.808 -5.077 0.139 1.00 42.21 C ATOM 14 O ASP A 2 2.406 -4.333 1.033 1.00 54.02 O ATOM 15 CB ASP A 2 4.784 -4.766 -1.364 1.00 4.22 C ATOM 16 CG ASP A 2 5.076 -6.145 -1.922 1.00 52.45 C ATOM 17 OD1 ASP A 2 4.733 -6.394 -3.097 1.00 51.25 O ATOM 18 OD2 ASP A 2 5.647 -6.974 -1.185 1.00 65.42 O ATOM 0 HA ASP A 2 2.746 -5.011 -1.997 1.00 22.01 H new ATOM 0 HB2 ASP A 2 5.206 -4.012 -2.028 1.00 4.22 H new ATOM 0 HB3 ASP A 2 5.280 -4.655 -0.400 1.00 4.22 H new ATOM 23 N MET A 3 2.855 -6.399 0.264 1.00 74.13 N ATOM 24 CA MET A 3 2.426 -7.066 1.488 1.00 61.34 C ATOM 25 C MET A 3 3.274 -6.621 2.675 1.00 51.20 C ATOM 26 O MET A 3 2.745 -6.259 3.725 1.00 34.43 O ATOM 27 CB MET A 3 2.515 -8.585 1.324 1.00 52.21 C ATOM 28 CG MET A 3 1.669 -9.354 2.325 1.00 34.41 C ATOM 29 SD MET A 3 1.179 -10.979 1.717 1.00 73.54 S ATOM 30 CE MET A 3 0.128 -10.523 0.339 1.00 5.24 C ATOM 0 H MET A 3 3.186 -7.029 -0.467 1.00 74.13 H new ATOM 0 HA MET A 3 1.390 -6.788 1.680 1.00 61.34 H new ATOM 0 HB2 MET A 3 2.202 -8.852 0.315 1.00 52.21 H new ATOM 0 HB3 MET A 3 3.555 -8.893 1.427 1.00 52.21 H new ATOM 0 HG2 MET A 3 2.228 -9.471 3.253 1.00 34.41 H new ATOM 0 HG3 MET A 3 0.777 -8.775 2.562 1.00 34.41 H new ATOM 0 HE1 MET A 3 -0.628 -11.294 0.187 1.00 5.24 H new ATOM 0 HE2 MET A 3 -0.361 -9.573 0.553 1.00 5.24 H new ATOM 0 HE3 MET A 3 0.732 -10.425 -0.563 1.00 5.24 H new ATOM 40 N GLU A 4 4.591 -6.650 2.500 1.00 24.10 N ATOM 41 CA GLU A 4 5.511 -6.250 3.559 1.00 71.03 C ATOM 42 C GLU A 4 5.223 -4.824 4.019 1.00 43.21 C ATOM 43 O GLU A 4 5.152 -4.548 5.217 1.00 71.53 O ATOM 44 CB GLU A 4 6.959 -6.360 3.076 1.00 54.54 C ATOM 45 CG GLU A 4 7.532 -7.762 3.185 1.00 24.22 C ATOM 46 CD GLU A 4 9.024 -7.805 2.916 1.00 1.12 C ATOM 47 OE1 GLU A 4 9.590 -6.754 2.547 1.00 21.53 O ATOM 48 OE2 GLU A 4 9.625 -8.888 3.074 1.00 2.11 O ATOM 0 H GLU A 4 5.045 -6.946 1.636 1.00 24.10 H new ATOM 0 HA GLU A 4 5.366 -6.922 4.405 1.00 71.03 H new ATOM 0 HB2 GLU A 4 7.012 -6.035 2.037 1.00 54.54 H new ATOM 0 HB3 GLU A 4 7.579 -5.677 3.656 1.00 54.54 H new ATOM 0 HG2 GLU A 4 7.335 -8.154 4.183 1.00 24.22 H new ATOM 0 HG3 GLU A 4 7.020 -8.416 2.479 1.00 24.22 H new ATOM 55 N VAL A 5 5.060 -3.920 3.058 1.00 15.22 N ATOM 56 CA VAL A 5 4.779 -2.522 3.363 1.00 3.14 C ATOM 57 C VAL A 5 3.483 -2.065 2.704 1.00 41.41 C ATOM 58 O VAL A 5 3.397 -1.971 1.480 1.00 70.15 O ATOM 59 CB VAL A 5 5.928 -1.606 2.902 1.00 2.54 C ATOM 60 CG1 VAL A 5 7.132 -1.756 3.820 1.00 42.22 C ATOM 61 CG2 VAL A 5 6.305 -1.909 1.460 1.00 2.03 C ATOM 0 H VAL A 5 5.118 -4.131 2.062 1.00 15.22 H new ATOM 0 HA VAL A 5 4.677 -2.448 4.446 1.00 3.14 H new ATOM 0 HB VAL A 5 5.588 -0.572 2.955 1.00 2.54 H new ATOM 0 HG11 VAL A 5 7.934 -1.101 3.479 1.00 42.22 H new ATOM 0 HG12 VAL A 5 6.850 -1.484 4.837 1.00 42.22 H new ATOM 0 HG13 VAL A 5 7.476 -2.790 3.803 1.00 42.22 H new ATOM 0 HG21 VAL A 5 7.118 -1.252 1.151 1.00 2.03 H new ATOM 0 HG22 VAL A 5 6.626 -2.947 1.378 1.00 2.03 H new ATOM 0 HG23 VAL A 5 5.441 -1.744 0.816 1.00 2.03 H new ATOM 71 N SER A 6 2.477 -1.780 3.524 1.00 35.20 N ATOM 72 CA SER A 6 1.182 -1.335 3.020 1.00 24.23 C ATOM 73 C SER A 6 0.915 0.114 3.415 1.00 40.13 C ATOM 74 O SER A 6 1.742 0.756 4.063 1.00 11.11 O ATOM 75 CB SER A 6 0.067 -2.235 3.555 1.00 74.34 C ATOM 76 OG SER A 6 0.167 -3.544 3.021 1.00 64.13 O ATOM 0 H SER A 6 2.533 -1.849 4.540 1.00 35.20 H new ATOM 0 HA SER A 6 1.201 -1.399 1.932 1.00 24.23 H new ATOM 0 HB2 SER A 6 0.120 -2.278 4.643 1.00 74.34 H new ATOM 0 HB3 SER A 6 -0.903 -1.808 3.300 1.00 74.34 H new ATOM 0 HG SER A 6 0.935 -3.592 2.415 1.00 64.13 H new ATOM 82 N CYS A 7 -0.246 0.624 3.018 1.00 34.25 N ATOM 83 CA CYS A 7 -0.625 1.997 3.329 1.00 71.03 C ATOM 84 C CYS A 7 -2.013 2.049 3.960 1.00 34.00 C ATOM 85 O CYS A 7 -2.992 2.458 3.335 1.00 40.30 O ATOM 86 CB CYS A 7 -0.596 2.855 2.062 1.00 33.31 C ATOM 87 SG CYS A 7 -0.228 4.613 2.363 1.00 13.21 S ATOM 0 H CYS A 7 -0.941 0.107 2.480 1.00 34.25 H new ATOM 0 HA CYS A 7 0.095 2.393 4.045 1.00 71.03 H new ATOM 0 HB2 CYS A 7 0.151 2.450 1.379 1.00 33.31 H new ATOM 0 HB3 CYS A 7 -1.561 2.777 1.561 1.00 33.31 H new ATOM 92 N PRO A 8 -2.102 1.625 5.229 1.00 34.43 N ATOM 93 CA PRO A 8 -3.365 1.614 5.974 1.00 72.54 C ATOM 94 C PRO A 8 -3.854 3.019 6.306 1.00 14.02 C ATOM 95 O PRO A 8 -5.058 3.269 6.368 1.00 52.11 O ATOM 96 CB PRO A 8 -3.015 0.852 7.255 1.00 53.14 C ATOM 97 CG PRO A 8 -1.549 1.051 7.425 1.00 64.54 C ATOM 98 CD PRO A 8 -0.977 1.123 6.036 1.00 41.23 C ATOM 0 HA PRO A 8 -4.173 1.161 5.400 1.00 72.54 H new ATOM 0 HB2 PRO A 8 -3.569 1.239 8.110 1.00 53.14 H new ATOM 0 HB3 PRO A 8 -3.263 -0.206 7.167 1.00 53.14 H new ATOM 0 HG2 PRO A 8 -1.341 1.966 7.980 1.00 64.54 H new ATOM 0 HG3 PRO A 8 -1.106 0.229 7.987 1.00 64.54 H new ATOM 0 HD2 PRO A 8 -0.119 1.793 5.989 1.00 41.23 H new ATOM 0 HD3 PRO A 8 -0.638 0.146 5.690 1.00 41.23 H new ATOM 106 N ASP A 9 -2.914 3.933 6.519 1.00 21.30 N ATOM 107 CA ASP A 9 -3.250 5.314 6.844 1.00 45.22 C ATOM 108 C ASP A 9 -4.240 5.885 5.833 1.00 24.23 C ATOM 109 O ASP A 9 -5.060 6.739 6.167 1.00 60.21 O ATOM 110 CB ASP A 9 -1.985 6.174 6.879 1.00 31.11 C ATOM 111 CG ASP A 9 -1.175 5.961 8.143 1.00 71.12 C ATOM 112 OD1 ASP A 9 -1.555 6.520 9.193 1.00 53.10 O ATOM 113 OD2 ASP A 9 -0.162 5.234 8.082 1.00 44.21 O ATOM 0 H ASP A 9 -1.913 3.742 6.472 1.00 21.30 H new ATOM 0 HA ASP A 9 -3.716 5.326 7.829 1.00 45.22 H new ATOM 0 HB2 ASP A 9 -1.367 5.942 6.012 1.00 31.11 H new ATOM 0 HB3 ASP A 9 -2.262 7.225 6.801 1.00 31.11 H new ATOM 118 N GLY A 10 -4.156 5.407 4.595 1.00 3.12 N ATOM 119 CA GLY A 10 -5.049 5.882 3.555 1.00 61.03 C ATOM 120 C GLY A 10 -4.379 6.873 2.623 1.00 33.14 C ATOM 121 O GLY A 10 -4.988 7.864 2.219 1.00 45.01 O ATOM 0 H GLY A 10 -3.486 4.700 4.294 1.00 3.12 H new ATOM 0 HA2 GLY A 10 -5.412 5.033 2.977 1.00 61.03 H new ATOM 0 HA3 GLY A 10 -5.919 6.351 4.014 1.00 61.03 H new ATOM 125 N TYR A 11 -3.123 6.607 2.284 1.00 71.25 N ATOM 126 CA TYR A 11 -2.369 7.485 1.397 1.00 4.13 C ATOM 127 C TYR A 11 -1.920 6.740 0.144 1.00 31.20 C ATOM 128 O TYR A 11 -2.087 5.524 0.036 1.00 3.31 O ATOM 129 CB TYR A 11 -1.152 8.057 2.127 1.00 40.33 C ATOM 130 CG TYR A 11 -1.422 9.379 2.810 1.00 21.21 C ATOM 131 CD1 TYR A 11 -1.946 10.454 2.103 1.00 10.34 C ATOM 132 CD2 TYR A 11 -1.152 9.552 4.162 1.00 50.41 C ATOM 133 CE1 TYR A 11 -2.194 11.664 2.723 1.00 23.22 C ATOM 134 CE2 TYR A 11 -1.398 10.758 4.790 1.00 21.23 C ATOM 135 CZ TYR A 11 -1.918 11.810 4.067 1.00 54.52 C ATOM 136 OH TYR A 11 -2.163 13.013 4.689 1.00 54.22 O ATOM 0 H TYR A 11 -2.605 5.791 2.610 1.00 71.25 H new ATOM 0 HA TYR A 11 -3.023 8.303 1.096 1.00 4.13 H new ATOM 0 HB2 TYR A 11 -0.813 7.336 2.871 1.00 40.33 H new ATOM 0 HB3 TYR A 11 -0.338 8.186 1.413 1.00 40.33 H new ATOM 0 HD1 TYR A 11 -2.163 10.342 1.051 1.00 10.34 H new ATOM 0 HD2 TYR A 11 -0.743 8.730 4.731 1.00 50.41 H new ATOM 0 HE1 TYR A 11 -2.601 12.490 2.159 1.00 23.22 H new ATOM 0 HE2 TYR A 11 -1.184 10.876 5.842 1.00 21.23 H new ATOM 0 HH TYR A 11 -1.915 12.949 5.635 1.00 54.22 H new ATOM 146 N THR A 12 -1.349 7.478 -0.803 1.00 23.41 N ATOM 147 CA THR A 12 -0.876 6.889 -2.049 1.00 61.04 C ATOM 148 C THR A 12 0.618 6.594 -1.986 1.00 62.31 C ATOM 149 O THR A 12 1.351 7.211 -1.213 1.00 3.11 O ATOM 150 CB THR A 12 -1.154 7.814 -3.249 1.00 14.41 C ATOM 151 OG1 THR A 12 -2.433 8.440 -3.098 1.00 54.50 O ATOM 152 CG2 THR A 12 -1.117 7.034 -4.554 1.00 42.44 C ATOM 0 H THR A 12 -1.203 8.485 -0.730 1.00 23.41 H new ATOM 0 HA THR A 12 -1.423 5.956 -2.184 1.00 61.04 H new ATOM 0 HB THR A 12 -0.377 8.578 -3.279 1.00 14.41 H new ATOM 0 HG1 THR A 12 -2.602 9.028 -3.864 1.00 54.50 H new ATOM 0 HG21 THR A 12 -1.316 7.708 -5.387 1.00 42.44 H new ATOM 0 HG22 THR A 12 -0.133 6.582 -4.680 1.00 42.44 H new ATOM 0 HG23 THR A 12 -1.875 6.251 -4.532 1.00 42.44 H new ATOM 160 N CYS A 13 1.065 5.647 -2.804 1.00 73.43 N ATOM 161 CA CYS A 13 2.472 5.269 -2.842 1.00 3.11 C ATOM 162 C CYS A 13 3.278 6.255 -3.683 1.00 13.42 C ATOM 163 O CYS A 13 3.140 6.303 -4.906 1.00 25.24 O ATOM 164 CB CYS A 13 2.628 3.855 -3.406 1.00 12.41 C ATOM 165 SG CYS A 13 2.511 2.538 -2.153 1.00 51.11 S ATOM 0 H CYS A 13 0.472 5.127 -3.450 1.00 73.43 H new ATOM 0 HA CYS A 13 2.855 5.290 -1.822 1.00 3.11 H new ATOM 0 HB2 CYS A 13 1.861 3.691 -4.163 1.00 12.41 H new ATOM 0 HB3 CYS A 13 3.593 3.780 -3.908 1.00 12.41 H new ATOM 0 HG CYS A 13 2.653 1.380 -2.726 1.00 51.11 H new ATOM 170 N CYS A 14 4.118 7.042 -3.019 1.00 25.41 N ATOM 171 CA CYS A 14 4.946 8.027 -3.703 1.00 45.31 C ATOM 172 C CYS A 14 6.428 7.702 -3.538 1.00 22.21 C ATOM 173 O CYS A 14 6.790 6.724 -2.883 1.00 42.13 O ATOM 174 CB CYS A 14 4.658 9.429 -3.163 1.00 52.53 C ATOM 175 SG CYS A 14 3.208 10.233 -3.919 1.00 2.31 S ATOM 0 H CYS A 14 4.243 7.016 -2.007 1.00 25.41 H new ATOM 0 HA CYS A 14 4.701 7.995 -4.765 1.00 45.31 H new ATOM 0 HB2 CYS A 14 4.506 9.368 -2.085 1.00 52.53 H new ATOM 0 HB3 CYS A 14 5.534 10.057 -3.326 1.00 52.53 H new ATOM 180 N ARG A 15 7.280 8.528 -4.136 1.00 0.31 N ATOM 181 CA ARG A 15 8.722 8.328 -4.056 1.00 51.32 C ATOM 182 C ARG A 15 9.375 9.411 -3.202 1.00 14.12 C ATOM 183 O ARG A 15 8.908 10.550 -3.161 1.00 51.31 O ATOM 184 CB ARG A 15 9.337 8.329 -5.457 1.00 54.40 C ATOM 185 CG ARG A 15 8.903 7.151 -6.313 1.00 52.04 C ATOM 186 CD ARG A 15 9.775 7.011 -7.551 1.00 53.25 C ATOM 187 NE ARG A 15 9.569 8.109 -8.493 1.00 34.41 N ATOM 188 CZ ARG A 15 10.074 8.128 -9.721 1.00 61.11 C ATOM 189 NH1 ARG A 15 10.811 7.115 -10.154 1.00 63.52 N ATOM 190 NH2 ARG A 15 9.842 9.162 -10.519 1.00 42.31 N ATOM 0 H ARG A 15 6.997 9.342 -4.681 1.00 0.31 H new ATOM 0 HA ARG A 15 8.904 7.361 -3.587 1.00 51.32 H new ATOM 0 HB2 ARG A 15 9.065 9.255 -5.963 1.00 54.40 H new ATOM 0 HB3 ARG A 15 10.423 8.322 -5.368 1.00 54.40 H new ATOM 0 HG2 ARG A 15 8.954 6.234 -5.725 1.00 52.04 H new ATOM 0 HG3 ARG A 15 7.863 7.281 -6.612 1.00 52.04 H new ATOM 0 HD2 ARG A 15 10.823 6.980 -7.254 1.00 53.25 H new ATOM 0 HD3 ARG A 15 9.555 6.064 -8.044 1.00 53.25 H new ATOM 0 HE ARG A 15 9.007 8.904 -8.191 1.00 34.41 H new ATOM 0 HH11 ARG A 15 10.992 6.318 -9.543 1.00 63.52 H new ATOM 0 HH12 ARG A 15 11.198 7.132 -11.098 1.00 63.52 H new ATOM 0 HH21 ARG A 15 9.275 9.943 -10.189 1.00 42.31 H new ATOM 0 HH22 ARG A 15 10.230 9.176 -11.462 1.00 42.31 H new ATOM 204 N LEU A 16 10.456 9.048 -2.520 1.00 54.14 N ATOM 205 CA LEU A 16 11.173 9.988 -1.666 1.00 12.21 C ATOM 206 C LEU A 16 12.471 10.442 -2.325 1.00 63.23 C ATOM 207 O LEU A 16 13.229 9.627 -2.850 1.00 60.53 O ATOM 208 CB LEU A 16 11.473 9.348 -0.309 1.00 52.14 C ATOM 209 CG LEU A 16 10.273 8.764 0.437 1.00 10.23 C ATOM 210 CD1 LEU A 16 10.724 7.690 1.415 1.00 72.35 C ATOM 211 CD2 LEU A 16 9.511 9.863 1.164 1.00 72.30 C ATOM 0 H LEU A 16 10.855 8.110 -2.542 1.00 54.14 H new ATOM 0 HA LEU A 16 10.539 10.862 -1.517 1.00 12.21 H new ATOM 0 HB2 LEU A 16 12.204 8.554 -0.458 1.00 52.14 H new ATOM 0 HB3 LEU A 16 11.942 10.098 0.328 1.00 52.14 H new ATOM 0 HG LEU A 16 9.604 8.306 -0.292 1.00 10.23 H new ATOM 0 HD11 LEU A 16 9.857 7.286 1.937 1.00 72.35 H new ATOM 0 HD12 LEU A 16 11.226 6.890 0.871 1.00 72.35 H new ATOM 0 HD13 LEU A 16 11.414 8.124 2.139 1.00 72.35 H new ATOM 0 HD21 LEU A 16 8.660 9.429 1.690 1.00 72.30 H new ATOM 0 HD22 LEU A 16 10.171 10.350 1.882 1.00 72.30 H new ATOM 0 HD23 LEU A 16 9.155 10.598 0.442 1.00 72.30 H new ATOM 223 N GLN A 17 12.722 11.747 -2.292 1.00 35.32 N ATOM 224 CA GLN A 17 13.930 12.308 -2.885 1.00 75.21 C ATOM 225 C GLN A 17 15.177 11.641 -2.315 1.00 33.43 C ATOM 226 O GLN A 17 16.140 11.383 -3.036 1.00 71.14 O ATOM 227 CB GLN A 17 13.988 13.817 -2.643 1.00 42.12 C ATOM 228 CG GLN A 17 15.216 14.482 -3.245 1.00 14.43 C ATOM 229 CD GLN A 17 15.021 15.968 -3.473 1.00 2.53 C ATOM 230 OE1 GLN A 17 13.951 16.515 -3.203 1.00 61.22 O ATOM 231 NE2 GLN A 17 16.058 16.632 -3.972 1.00 32.34 N ATOM 0 H GLN A 17 12.105 12.435 -1.861 1.00 35.32 H new ATOM 0 HA GLN A 17 13.899 12.120 -3.958 1.00 75.21 H new ATOM 0 HB2 GLN A 17 13.093 14.278 -3.061 1.00 42.12 H new ATOM 0 HB3 GLN A 17 13.972 14.006 -1.570 1.00 42.12 H new ATOM 0 HG2 GLN A 17 16.069 14.328 -2.584 1.00 14.43 H new ATOM 0 HG3 GLN A 17 15.457 14.001 -4.193 1.00 14.43 H new ATOM 0 HE21 GLN A 17 16.926 16.139 -4.181 1.00 32.34 H new ATOM 0 HE22 GLN A 17 15.986 17.635 -4.146 1.00 32.34 H new ATOM 240 N SER A 18 15.152 11.364 -1.015 1.00 33.21 N ATOM 241 CA SER A 18 16.282 10.730 -0.346 1.00 43.24 C ATOM 242 C SER A 18 16.683 9.443 -1.060 1.00 22.41 C ATOM 243 O SER A 18 17.864 9.107 -1.142 1.00 50.14 O ATOM 244 CB SER A 18 15.937 10.431 1.114 1.00 55.24 C ATOM 245 OG SER A 18 15.620 11.620 1.817 1.00 43.34 O ATOM 0 H SER A 18 14.361 11.569 -0.404 1.00 33.21 H new ATOM 0 HA SER A 18 17.125 11.421 -0.378 1.00 43.24 H new ATOM 0 HB2 SER A 18 15.093 9.743 1.158 1.00 55.24 H new ATOM 0 HB3 SER A 18 16.779 9.934 1.595 1.00 55.24 H new ATOM 0 HG SER A 18 15.402 11.402 2.747 1.00 43.34 H new ATOM 251 N GLY A 19 15.690 8.724 -1.575 1.00 14.53 N ATOM 252 CA GLY A 19 15.958 7.482 -2.275 1.00 33.35 C ATOM 253 C GLY A 19 15.318 6.286 -1.598 1.00 32.30 C ATOM 254 O GLY A 19 15.949 5.240 -1.444 1.00 14.42 O ATOM 0 H GLY A 19 14.704 8.980 -1.520 1.00 14.53 H new ATOM 0 HA2 GLY A 19 15.588 7.558 -3.298 1.00 33.35 H new ATOM 0 HA3 GLY A 19 17.035 7.328 -2.336 1.00 33.35 H new ATOM 258 N ALA A 20 14.062 6.440 -1.192 1.00 32.44 N ATOM 259 CA ALA A 20 13.336 5.363 -0.528 1.00 44.51 C ATOM 260 C ALA A 20 11.871 5.346 -0.951 1.00 45.44 C ATOM 261 O ALA A 20 11.414 6.233 -1.673 1.00 30.40 O ATOM 262 CB ALA A 20 13.450 5.504 0.983 1.00 74.23 C ATOM 0 H ALA A 20 13.526 7.300 -1.311 1.00 32.44 H new ATOM 0 HA ALA A 20 13.784 4.416 -0.829 1.00 44.51 H new ATOM 0 HB1 ALA A 20 12.904 4.694 1.466 1.00 74.23 H new ATOM 0 HB2 ALA A 20 14.499 5.459 1.275 1.00 74.23 H new ATOM 0 HB3 ALA A 20 13.029 6.461 1.292 1.00 74.23 H new ATOM 268 N TRP A 21 11.142 4.333 -0.499 1.00 12.31 N ATOM 269 CA TRP A 21 9.728 4.201 -0.832 1.00 50.20 C ATOM 270 C TRP A 21 8.851 4.621 0.342 1.00 55.31 C ATOM 271 O TRP A 21 8.974 4.088 1.444 1.00 43.04 O ATOM 272 CB TRP A 21 9.410 2.760 -1.232 1.00 72.44 C ATOM 273 CG TRP A 21 10.383 2.188 -2.218 1.00 45.21 C ATOM 274 CD1 TRP A 21 11.384 1.296 -1.958 1.00 61.25 C ATOM 275 CD2 TRP A 21 10.450 2.472 -3.620 1.00 32.21 C ATOM 276 NE1 TRP A 21 12.069 1.008 -3.115 1.00 34.45 N ATOM 277 CE2 TRP A 21 11.514 1.716 -4.148 1.00 25.50 C ATOM 278 CE3 TRP A 21 9.713 3.289 -4.481 1.00 15.23 C ATOM 279 CZ2 TRP A 21 11.858 1.755 -5.497 1.00 2.24 C ATOM 280 CZ3 TRP A 21 10.055 3.328 -5.819 1.00 21.41 C ATOM 281 CH2 TRP A 21 11.119 2.564 -6.317 1.00 4.14 C ATOM 0 H TRP A 21 11.506 3.591 0.099 1.00 12.31 H new ATOM 0 HA TRP A 21 9.515 4.860 -1.674 1.00 50.20 H new ATOM 0 HB2 TRP A 21 9.401 2.136 -0.338 1.00 72.44 H new ATOM 0 HB3 TRP A 21 8.407 2.722 -1.658 1.00 72.44 H new ATOM 0 HD1 TRP A 21 11.605 0.878 -0.987 1.00 61.25 H new ATOM 0 HE1 TRP A 21 12.862 0.371 -3.192 1.00 34.45 H new ATOM 0 HE3 TRP A 21 8.890 3.880 -4.107 1.00 15.23 H new ATOM 0 HZ2 TRP A 21 12.679 1.168 -5.882 1.00 2.24 H new ATOM 0 HZ3 TRP A 21 9.493 3.958 -6.493 1.00 21.41 H new ATOM 0 HH2 TRP A 21 11.361 2.615 -7.368 1.00 4.14 H new ATOM 292 N GLY A 22 7.963 5.581 0.099 1.00 41.15 N ATOM 293 CA GLY A 22 7.078 6.056 1.146 1.00 71.01 C ATOM 294 C GLY A 22 5.661 6.275 0.653 1.00 44.22 C ATOM 295 O GLY A 22 5.361 6.044 -0.519 1.00 1.21 O ATOM 0 H GLY A 22 7.841 6.038 -0.805 1.00 41.15 H new ATOM 0 HA2 GLY A 22 7.068 5.335 1.963 1.00 71.01 H new ATOM 0 HA3 GLY A 22 7.467 6.990 1.550 1.00 71.01 H new ATOM 299 N CYS A 23 4.787 6.721 1.549 1.00 61.14 N ATOM 300 CA CYS A 23 3.394 6.970 1.200 1.00 75.41 C ATOM 301 C CYS A 23 3.044 8.444 1.376 1.00 53.54 C ATOM 302 O CYS A 23 3.094 8.978 2.484 1.00 14.12 O ATOM 303 CB CYS A 23 2.469 6.108 2.062 1.00 13.44 C ATOM 304 SG CYS A 23 1.232 5.166 1.114 1.00 72.33 S ATOM 0 H CYS A 23 5.019 6.917 2.523 1.00 61.14 H new ATOM 0 HA CYS A 23 3.255 6.705 0.152 1.00 75.41 H new ATOM 0 HB2 CYS A 23 3.075 5.411 2.641 1.00 13.44 H new ATOM 0 HB3 CYS A 23 1.952 6.750 2.775 1.00 13.44 H new ATOM 309 N CYS A 24 2.689 9.098 0.274 1.00 22.12 N ATOM 310 CA CYS A 24 2.331 10.511 0.305 1.00 71.25 C ATOM 311 C CYS A 24 0.835 10.687 0.547 1.00 13.41 C ATOM 312 O CYS A 24 0.014 9.977 -0.034 1.00 0.20 O ATOM 313 CB CYS A 24 2.729 11.188 -1.008 1.00 63.24 C ATOM 314 SG CYS A 24 1.856 10.544 -2.472 1.00 23.31 S ATOM 0 H CYS A 24 2.642 8.671 -0.651 1.00 22.12 H new ATOM 0 HA CYS A 24 2.872 10.980 1.127 1.00 71.25 H new ATOM 0 HB2 CYS A 24 2.537 12.258 -0.925 1.00 63.24 H new ATOM 0 HB3 CYS A 24 3.802 11.067 -1.156 1.00 63.24 H new