USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=5 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 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 27:sc= 0.389 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 1.549 -3.432 -1.058 1.00 33.21 N ATOM 12 CA ASP A 2 2.410 -4.595 -1.238 1.00 22.04 C ATOM 13 C ASP A 2 2.011 -5.719 -0.287 1.00 31.31 C ATOM 14 O ASP A 2 1.134 -5.548 0.559 1.00 55.33 O ATOM 15 CB ASP A 2 3.873 -4.213 -1.009 1.00 43.50 C ATOM 16 CG ASP A 2 4.831 -5.099 -1.781 1.00 52.44 C ATOM 17 OD1 ASP A 2 5.476 -5.965 -1.154 1.00 11.44 O ATOM 18 OD2 ASP A 2 4.935 -4.927 -3.014 1.00 15.33 O ATOM 0 HA ASP A 2 2.291 -4.950 -2.262 1.00 22.04 H new ATOM 0 HB2 ASP A 2 4.025 -3.175 -1.304 1.00 43.50 H new ATOM 0 HB3 ASP A 2 4.100 -4.278 0.055 1.00 43.50 H new ATOM 23 N MET A 3 2.660 -6.870 -0.433 1.00 44.51 N ATOM 24 CA MET A 3 2.373 -8.022 0.413 1.00 13.10 C ATOM 25 C MET A 3 2.858 -7.784 1.839 1.00 0.24 C ATOM 26 O MET A 3 2.213 -8.200 2.801 1.00 12.20 O ATOM 27 CB MET A 3 3.031 -9.279 -0.159 1.00 43.31 C ATOM 28 CG MET A 3 2.246 -9.913 -1.295 1.00 54.03 C ATOM 29 SD MET A 3 2.442 -9.028 -2.854 1.00 62.52 S ATOM 30 CE MET A 3 2.566 -10.395 -4.006 1.00 11.15 C ATOM 0 H MET A 3 3.388 -7.029 -1.129 1.00 44.51 H new ATOM 0 HA MET A 3 1.293 -8.164 0.435 1.00 13.10 H new ATOM 0 HB2 MET A 3 4.030 -9.026 -0.515 1.00 43.31 H new ATOM 0 HB3 MET A 3 3.153 -10.011 0.640 1.00 43.31 H new ATOM 0 HG2 MET A 3 2.571 -10.945 -1.424 1.00 54.03 H new ATOM 0 HG3 MET A 3 1.189 -9.943 -1.029 1.00 54.03 H new ATOM 0 HE1 MET A 3 2.691 -10.008 -5.017 1.00 11.15 H new ATOM 0 HE2 MET A 3 3.425 -11.014 -3.745 1.00 11.15 H new ATOM 0 HE3 MET A 3 1.658 -10.996 -3.957 1.00 11.15 H new ATOM 40 N GLU A 4 3.998 -7.113 1.968 1.00 43.44 N ATOM 41 CA GLU A 4 4.569 -6.821 3.277 1.00 22.14 C ATOM 42 C GLU A 4 4.388 -5.348 3.634 1.00 24.52 C ATOM 43 O GLU A 4 4.051 -5.010 4.769 1.00 53.14 O ATOM 44 CB GLU A 4 6.055 -7.185 3.303 1.00 43.30 C ATOM 45 CG GLU A 4 6.870 -6.493 2.223 1.00 72.23 C ATOM 46 CD GLU A 4 8.308 -6.970 2.181 1.00 25.43 C ATOM 47 OE1 GLU A 4 9.193 -6.229 2.658 1.00 12.53 O ATOM 48 OE2 GLU A 4 8.550 -8.085 1.672 1.00 2.43 O ATOM 0 H GLU A 4 4.544 -6.761 1.182 1.00 43.44 H new ATOM 0 HA GLU A 4 4.042 -7.423 4.017 1.00 22.14 H new ATOM 0 HB2 GLU A 4 6.467 -6.927 4.279 1.00 43.30 H new ATOM 0 HB3 GLU A 4 6.158 -8.264 3.189 1.00 43.30 H new ATOM 0 HG2 GLU A 4 6.404 -6.669 1.253 1.00 72.23 H new ATOM 0 HG3 GLU A 4 6.853 -5.417 2.394 1.00 72.23 H new ATOM 55 N VAL A 5 4.616 -4.477 2.657 1.00 4.41 N ATOM 56 CA VAL A 5 4.479 -3.040 2.867 1.00 74.35 C ATOM 57 C VAL A 5 3.101 -2.551 2.433 1.00 63.31 C ATOM 58 O VAL A 5 2.776 -2.554 1.246 1.00 52.33 O ATOM 59 CB VAL A 5 5.556 -2.255 2.096 1.00 43.22 C ATOM 60 CG1 VAL A 5 5.477 -0.773 2.429 1.00 45.33 C ATOM 61 CG2 VAL A 5 6.940 -2.806 2.405 1.00 70.23 C ATOM 0 H VAL A 5 4.896 -4.741 1.712 1.00 4.41 H new ATOM 0 HA VAL A 5 4.605 -2.862 3.935 1.00 74.35 H new ATOM 0 HB VAL A 5 5.373 -2.373 1.028 1.00 43.22 H new ATOM 0 HG11 VAL A 5 6.246 -0.234 1.875 1.00 45.33 H new ATOM 0 HG12 VAL A 5 4.495 -0.390 2.153 1.00 45.33 H new ATOM 0 HG13 VAL A 5 5.634 -0.631 3.498 1.00 45.33 H new ATOM 0 HG21 VAL A 5 7.689 -2.240 1.852 1.00 70.23 H new ATOM 0 HG22 VAL A 5 7.136 -2.719 3.474 1.00 70.23 H new ATOM 0 HG23 VAL A 5 6.988 -3.855 2.111 1.00 70.23 H new ATOM 71 N SER A 6 2.296 -2.132 3.403 1.00 13.33 N ATOM 72 CA SER A 6 0.951 -1.642 3.123 1.00 61.45 C ATOM 73 C SER A 6 0.812 -0.176 3.521 1.00 64.14 C ATOM 74 O SER A 6 1.580 0.333 4.339 1.00 74.44 O ATOM 75 CB SER A 6 -0.087 -2.485 3.867 1.00 42.15 C ATOM 76 OG SER A 6 0.121 -2.429 5.267 1.00 35.53 O ATOM 0 H SER A 6 2.551 -2.122 4.390 1.00 13.33 H new ATOM 0 HA SER A 6 0.777 -1.727 2.050 1.00 61.45 H new ATOM 0 HB2 SER A 6 -1.089 -2.127 3.630 1.00 42.15 H new ATOM 0 HB3 SER A 6 -0.030 -3.520 3.529 1.00 42.15 H new ATOM 0 HG SER A 6 -0.556 -2.974 5.720 1.00 35.53 H new ATOM 82 N CYS A 7 -0.172 0.499 2.936 1.00 21.51 N ATOM 83 CA CYS A 7 -0.413 1.906 3.228 1.00 40.45 C ATOM 84 C CYS A 7 -1.757 2.095 3.925 1.00 0.12 C ATOM 85 O CYS A 7 -2.727 2.575 3.339 1.00 72.15 O ATOM 86 CB CYS A 7 -0.375 2.729 1.938 1.00 12.54 C ATOM 87 SG CYS A 7 0.156 4.456 2.174 1.00 62.02 S ATOM 0 H CYS A 7 -0.816 0.093 2.256 1.00 21.51 H new ATOM 0 HA CYS A 7 0.375 2.253 3.897 1.00 40.45 H new ATOM 0 HB2 CYS A 7 0.300 2.246 1.231 1.00 12.54 H new ATOM 0 HB3 CYS A 7 -1.367 2.723 1.487 1.00 12.54 H new ATOM 92 N PRO A 8 -1.817 1.709 5.208 1.00 3.14 N ATOM 93 CA PRO A 8 -3.036 1.826 6.014 1.00 5.54 C ATOM 94 C PRO A 8 -3.383 3.277 6.332 1.00 23.25 C ATOM 95 O PRO A 8 -4.555 3.634 6.446 1.00 34.34 O ATOM 96 CB PRO A 8 -2.687 1.066 7.297 1.00 54.44 C ATOM 97 CG PRO A 8 -1.202 1.138 7.388 1.00 12.43 C ATOM 98 CD PRO A 8 -0.699 1.129 5.971 1.00 21.24 C ATOM 0 HA PRO A 8 -3.909 1.432 5.493 1.00 5.54 H new ATOM 0 HB2 PRO A 8 -3.159 1.521 8.168 1.00 54.44 H new ATOM 0 HB3 PRO A 8 -3.031 0.033 7.251 1.00 54.44 H new ATOM 0 HG2 PRO A 8 -0.886 2.042 7.908 1.00 12.43 H new ATOM 0 HG3 PRO A 8 -0.804 0.292 7.949 1.00 12.43 H new ATOM 0 HD2 PRO A 8 0.210 1.720 5.864 1.00 21.24 H new ATOM 0 HD3 PRO A 8 -0.464 0.119 5.634 1.00 21.24 H new ATOM 106 N ASP A 9 -2.356 4.108 6.474 1.00 15.43 N ATOM 107 CA ASP A 9 -2.553 5.521 6.778 1.00 54.12 C ATOM 108 C ASP A 9 -3.539 6.154 5.801 1.00 14.41 C ATOM 109 O ASP A 9 -4.262 7.087 6.150 1.00 71.11 O ATOM 110 CB ASP A 9 -1.219 6.266 6.729 1.00 5.11 C ATOM 111 CG ASP A 9 -0.212 5.716 7.720 1.00 21.32 C ATOM 112 OD1 ASP A 9 -0.614 4.919 8.594 1.00 22.20 O ATOM 113 OD2 ASP A 9 0.978 6.081 7.621 1.00 11.15 O ATOM 0 H ASP A 9 -1.379 3.828 6.384 1.00 15.43 H new ATOM 0 HA ASP A 9 -2.966 5.597 7.784 1.00 54.12 H new ATOM 0 HB2 ASP A 9 -0.806 6.201 5.722 1.00 5.11 H new ATOM 0 HB3 ASP A 9 -1.388 7.323 6.936 1.00 5.11 H new ATOM 118 N GLY A 10 -3.562 5.641 4.575 1.00 52.34 N ATOM 119 CA GLY A 10 -4.462 6.170 3.566 1.00 20.20 C ATOM 120 C GLY A 10 -3.759 7.087 2.585 1.00 62.30 C ATOM 121 O GLY A 10 -4.303 8.117 2.188 1.00 75.04 O ATOM 0 H GLY A 10 -2.974 4.869 4.262 1.00 52.34 H new ATOM 0 HA2 GLY A 10 -4.919 5.343 3.022 1.00 20.20 H new ATOM 0 HA3 GLY A 10 -5.269 6.716 4.054 1.00 20.20 H new ATOM 125 N TYR A 11 -2.545 6.713 2.194 1.00 13.45 N ATOM 126 CA TYR A 11 -1.765 7.512 1.257 1.00 43.00 C ATOM 127 C TYR A 11 -1.377 6.690 0.032 1.00 61.50 C ATOM 128 O TYR A 11 -1.712 5.509 -0.071 1.00 14.03 O ATOM 129 CB TYR A 11 -0.508 8.054 1.940 1.00 40.43 C ATOM 130 CG TYR A 11 -0.767 9.258 2.818 1.00 73.23 C ATOM 131 CD1 TYR A 11 -0.287 9.308 4.121 1.00 61.14 C ATOM 132 CD2 TYR A 11 -1.493 10.344 2.345 1.00 33.10 C ATOM 133 CE1 TYR A 11 -0.522 10.405 4.927 1.00 62.03 C ATOM 134 CE2 TYR A 11 -1.732 11.446 3.144 1.00 62.45 C ATOM 135 CZ TYR A 11 -1.244 11.471 4.434 1.00 53.44 C ATOM 136 OH TYR A 11 -1.481 12.566 5.233 1.00 41.44 O ATOM 0 H TYR A 11 -2.081 5.862 2.512 1.00 13.45 H new ATOM 0 HA TYR A 11 -2.383 8.349 0.930 1.00 43.00 H new ATOM 0 HB2 TYR A 11 -0.063 7.263 2.544 1.00 40.43 H new ATOM 0 HB3 TYR A 11 0.223 8.322 1.177 1.00 40.43 H new ATOM 0 HD1 TYR A 11 0.279 8.475 4.510 1.00 61.14 H new ATOM 0 HD2 TYR A 11 -1.877 10.327 1.336 1.00 33.10 H new ATOM 0 HE1 TYR A 11 -0.142 10.427 5.938 1.00 62.03 H new ATOM 0 HE2 TYR A 11 -2.297 12.283 2.761 1.00 62.45 H new ATOM 0 HH TYR A 11 -2.003 13.228 4.734 1.00 41.44 H new ATOM 146 N THR A 12 -0.666 7.322 -0.897 1.00 13.12 N ATOM 147 CA THR A 12 -0.232 6.651 -2.116 1.00 11.34 C ATOM 148 C THR A 12 1.257 6.330 -2.066 1.00 22.25 C ATOM 149 O THR A 12 2.044 7.075 -1.481 1.00 23.44 O ATOM 150 CB THR A 12 -0.519 7.510 -3.362 1.00 22.21 C ATOM 151 OG1 THR A 12 -0.224 8.884 -3.089 1.00 2.14 O ATOM 152 CG2 THR A 12 -1.972 7.373 -3.790 1.00 40.35 C ATOM 0 H THR A 12 -0.379 8.298 -0.828 1.00 13.12 H new ATOM 0 HA THR A 12 -0.799 5.723 -2.185 1.00 11.34 H new ATOM 0 HB THR A 12 0.117 7.157 -4.174 1.00 22.21 H new ATOM 0 HG1 THR A 12 0.465 8.939 -2.395 1.00 2.14 H new ATOM 0 HG21 THR A 12 -2.151 7.988 -4.672 1.00 40.35 H new ATOM 0 HG22 THR A 12 -2.185 6.330 -4.026 1.00 40.35 H new ATOM 0 HG23 THR A 12 -2.623 7.702 -2.980 1.00 40.35 H new ATOM 160 N CYS A 13 1.638 5.217 -2.683 1.00 24.42 N ATOM 161 CA CYS A 13 3.034 4.796 -2.709 1.00 60.13 C ATOM 162 C CYS A 13 3.813 5.563 -3.774 1.00 22.30 C ATOM 163 O CYS A 13 3.735 5.250 -4.962 1.00 54.14 O ATOM 164 CB CYS A 13 3.130 3.292 -2.975 1.00 43.31 C ATOM 165 SG CYS A 13 2.366 2.259 -1.685 1.00 34.43 S ATOM 0 H CYS A 13 0.999 4.590 -3.172 1.00 24.42 H new ATOM 0 HA CYS A 13 3.472 5.014 -1.735 1.00 60.13 H new ATOM 0 HB2 CYS A 13 2.654 3.072 -3.931 1.00 43.31 H new ATOM 0 HB3 CYS A 13 4.180 3.017 -3.071 1.00 43.31 H new ATOM 0 HG CYS A 13 2.496 1.004 -2.000 1.00 34.43 H new ATOM 170 N CYS A 14 4.565 6.568 -3.339 1.00 45.13 N ATOM 171 CA CYS A 14 5.359 7.381 -4.253 1.00 64.41 C ATOM 172 C CYS A 14 6.800 7.499 -3.764 1.00 11.41 C ATOM 173 O CYS A 14 7.091 7.255 -2.593 1.00 14.33 O ATOM 174 CB CYS A 14 4.742 8.773 -4.398 1.00 60.14 C ATOM 175 SG CYS A 14 4.822 9.783 -2.885 1.00 12.24 S ATOM 0 H CYS A 14 4.641 6.839 -2.359 1.00 45.13 H new ATOM 0 HA CYS A 14 5.363 6.890 -5.226 1.00 64.41 H new ATOM 0 HB2 CYS A 14 5.252 9.303 -5.203 1.00 60.14 H new ATOM 0 HB3 CYS A 14 3.699 8.667 -4.697 1.00 60.14 H new ATOM 180 N ARG A 15 7.697 7.876 -4.669 1.00 62.00 N ATOM 181 CA ARG A 15 9.107 8.026 -4.330 1.00 42.44 C ATOM 182 C ARG A 15 9.426 9.472 -3.959 1.00 31.54 C ATOM 183 O ARG A 15 8.823 10.407 -4.486 1.00 41.14 O ATOM 184 CB ARG A 15 9.985 7.585 -5.503 1.00 21.32 C ATOM 185 CG ARG A 15 9.831 6.115 -5.859 1.00 40.23 C ATOM 186 CD ARG A 15 10.155 5.860 -7.323 1.00 54.21 C ATOM 187 NE ARG A 15 11.401 6.504 -7.728 1.00 42.24 N ATOM 188 CZ ARG A 15 12.605 6.010 -7.460 1.00 13.23 C ATOM 189 NH1 ARG A 15 12.723 4.872 -6.790 1.00 4.34 N ATOM 190 NH2 ARG A 15 13.693 6.655 -7.862 1.00 74.51 N ATOM 0 H ARG A 15 7.473 8.083 -5.642 1.00 62.00 H new ATOM 0 HA ARG A 15 9.317 7.392 -3.468 1.00 42.44 H new ATOM 0 HB2 ARG A 15 9.740 8.189 -6.376 1.00 21.32 H new ATOM 0 HB3 ARG A 15 11.029 7.784 -5.260 1.00 21.32 H new ATOM 0 HG2 ARG A 15 10.489 5.516 -5.230 1.00 40.23 H new ATOM 0 HG3 ARG A 15 8.811 5.794 -5.650 1.00 40.23 H new ATOM 0 HD2 ARG A 15 10.229 4.786 -7.496 1.00 54.21 H new ATOM 0 HD3 ARG A 15 9.338 6.228 -7.944 1.00 54.21 H new ATOM 0 HE ARG A 15 11.344 7.381 -8.245 1.00 42.24 H new ATOM 0 HH11 ARG A 15 11.889 4.374 -6.479 1.00 4.34 H new ATOM 0 HH12 ARG A 15 13.648 4.494 -6.585 1.00 4.34 H new ATOM 0 HH21 ARG A 15 13.605 7.531 -8.377 1.00 74.51 H new ATOM 0 HH22 ARG A 15 14.617 6.275 -7.656 1.00 74.51 H new ATOM 204 N LEU A 16 10.376 9.646 -3.047 1.00 1.51 N ATOM 205 CA LEU A 16 10.775 10.978 -2.603 1.00 62.35 C ATOM 206 C LEU A 16 12.035 11.438 -3.329 1.00 43.42 C ATOM 207 O LEU A 16 12.638 10.679 -4.087 1.00 43.42 O ATOM 208 CB LEU A 16 11.012 10.984 -1.092 1.00 63.33 C ATOM 209 CG LEU A 16 9.759 10.992 -0.216 1.00 50.03 C ATOM 210 CD1 LEU A 16 9.209 9.583 -0.058 1.00 53.14 C ATOM 211 CD2 LEU A 16 10.063 11.603 1.144 1.00 51.44 C ATOM 0 H LEU A 16 10.884 8.883 -2.601 1.00 1.51 H new ATOM 0 HA LEU A 16 9.967 11.671 -2.840 1.00 62.35 H new ATOM 0 HB2 LEU A 16 11.606 10.107 -0.834 1.00 63.33 H new ATOM 0 HB3 LEU A 16 11.611 11.859 -0.842 1.00 63.33 H new ATOM 0 HG LEU A 16 9.001 11.603 -0.706 1.00 50.03 H new ATOM 0 HD11 LEU A 16 8.317 9.609 0.569 1.00 53.14 H new ATOM 0 HD12 LEU A 16 8.952 9.181 -1.038 1.00 53.14 H new ATOM 0 HD13 LEU A 16 9.962 8.949 0.409 1.00 53.14 H new ATOM 0 HD21 LEU A 16 9.160 11.600 1.754 1.00 51.44 H new ATOM 0 HD22 LEU A 16 10.838 11.019 1.640 1.00 51.44 H new ATOM 0 HD23 LEU A 16 10.409 12.628 1.013 1.00 51.44 H new ATOM 223 N GLN A 17 12.428 12.686 -3.089 1.00 75.54 N ATOM 224 CA GLN A 17 13.617 13.246 -3.719 1.00 40.14 C ATOM 225 C GLN A 17 14.822 12.334 -3.515 1.00 43.22 C ATOM 226 O GLN A 17 15.551 12.031 -4.460 1.00 75.41 O ATOM 227 CB GLN A 17 13.913 14.636 -3.153 1.00 54.15 C ATOM 228 CG GLN A 17 14.727 15.514 -4.090 1.00 62.30 C ATOM 229 CD GLN A 17 15.023 16.879 -3.501 1.00 32.11 C ATOM 230 OE1 GLN A 17 14.118 17.584 -3.053 1.00 31.41 O ATOM 231 NE2 GLN A 17 16.295 17.260 -3.498 1.00 51.02 N ATOM 0 H GLN A 17 11.940 13.327 -2.463 1.00 75.54 H new ATOM 0 HA GLN A 17 13.425 13.330 -4.789 1.00 40.14 H new ATOM 0 HB2 GLN A 17 12.971 15.135 -2.927 1.00 54.15 H new ATOM 0 HB3 GLN A 17 14.450 14.529 -2.211 1.00 54.15 H new ATOM 0 HG2 GLN A 17 15.666 15.013 -4.327 1.00 62.30 H new ATOM 0 HG3 GLN A 17 14.186 15.637 -5.028 1.00 62.30 H new ATOM 0 HE21 GLN A 17 17.013 16.644 -3.880 1.00 51.02 H new ATOM 0 HE22 GLN A 17 16.554 18.169 -3.114 1.00 51.02 H new ATOM 240 N SER A 18 15.027 11.901 -2.275 1.00 72.35 N ATOM 241 CA SER A 18 16.147 11.026 -1.946 1.00 54.54 C ATOM 242 C SER A 18 16.179 9.813 -2.871 1.00 53.40 C ATOM 243 O SER A 18 17.247 9.328 -3.240 1.00 43.44 O ATOM 244 CB SER A 18 16.053 10.569 -0.489 1.00 51.14 C ATOM 245 OG SER A 18 16.300 11.645 0.400 1.00 71.34 O ATOM 0 H SER A 18 14.433 12.142 -1.482 1.00 72.35 H new ATOM 0 HA SER A 18 17.070 11.590 -2.084 1.00 54.54 H new ATOM 0 HB2 SER A 18 15.063 10.155 -0.298 1.00 51.14 H new ATOM 0 HB3 SER A 18 16.773 9.771 -0.308 1.00 51.14 H new ATOM 0 HG SER A 18 16.232 11.327 1.325 1.00 71.34 H new ATOM 251 N GLY A 19 14.998 9.328 -3.241 1.00 74.24 N ATOM 252 CA GLY A 19 14.912 8.175 -4.119 1.00 55.54 C ATOM 253 C GLY A 19 14.176 7.014 -3.481 1.00 24.31 C ATOM 254 O GLY A 19 13.536 6.222 -4.171 1.00 34.41 O ATOM 0 H GLY A 19 14.100 9.712 -2.949 1.00 74.24 H new ATOM 0 HA2 GLY A 19 14.404 8.461 -5.040 1.00 55.54 H new ATOM 0 HA3 GLY A 19 15.917 7.856 -4.395 1.00 55.54 H new ATOM 258 N ALA A 20 14.270 6.911 -2.159 1.00 63.33 N ATOM 259 CA ALA A 20 13.609 5.837 -1.428 1.00 14.41 C ATOM 260 C ALA A 20 12.097 5.894 -1.619 1.00 33.13 C ATOM 261 O ALA A 20 11.570 6.846 -2.193 1.00 55.41 O ATOM 262 CB ALA A 20 13.959 5.912 0.051 1.00 41.32 C ATOM 0 H ALA A 20 14.797 7.558 -1.573 1.00 63.33 H new ATOM 0 HA ALA A 20 13.964 4.887 -1.826 1.00 14.41 H new ATOM 0 HB1 ALA A 20 13.459 5.104 0.585 1.00 41.32 H new ATOM 0 HB2 ALA A 20 15.038 5.815 0.175 1.00 41.32 H new ATOM 0 HB3 ALA A 20 13.632 6.870 0.454 1.00 41.32 H new ATOM 268 N TRP A 21 11.406 4.869 -1.134 1.00 74.54 N ATOM 269 CA TRP A 21 9.953 4.802 -1.253 1.00 24.22 C ATOM 270 C TRP A 21 9.279 5.455 -0.052 1.00 13.13 C ATOM 271 O TRP A 21 9.934 5.789 0.935 1.00 72.04 O ATOM 272 CB TRP A 21 9.498 3.347 -1.381 1.00 12.34 C ATOM 273 CG TRP A 21 9.799 2.522 -0.167 1.00 22.44 C ATOM 274 CD1 TRP A 21 10.927 1.788 0.066 1.00 4.13 C ATOM 275 CD2 TRP A 21 8.959 2.344 0.979 1.00 2.01 C ATOM 276 NE1 TRP A 21 10.839 1.165 1.288 1.00 43.12 N ATOM 277 CE2 TRP A 21 9.642 1.491 1.868 1.00 30.20 C ATOM 278 CE3 TRP A 21 7.698 2.824 1.342 1.00 51.23 C ATOM 279 CZ2 TRP A 21 9.104 1.109 3.094 1.00 75.42 C ATOM 280 CZ3 TRP A 21 7.165 2.444 2.558 1.00 32.34 C ATOM 281 CH2 TRP A 21 7.867 1.593 3.423 1.00 10.51 C ATOM 0 H TRP A 21 11.827 4.073 -0.655 1.00 74.54 H new ATOM 0 HA TRP A 21 9.661 5.347 -2.151 1.00 24.22 H new ATOM 0 HB2 TRP A 21 8.425 3.325 -1.570 1.00 12.34 H new ATOM 0 HB3 TRP A 21 9.983 2.897 -2.247 1.00 12.34 H new ATOM 0 HD1 TRP A 21 11.765 1.709 -0.611 1.00 4.13 H new ATOM 0 HE1 TRP A 21 11.550 0.558 1.697 1.00 43.12 H new ATOM 0 HE3 TRP A 21 7.150 3.481 0.683 1.00 51.23 H new ATOM 0 HZ2 TRP A 21 9.644 0.454 3.762 1.00 75.42 H new ATOM 0 HZ3 TRP A 21 6.191 2.809 2.848 1.00 32.34 H new ATOM 0 HH2 TRP A 21 7.423 1.314 4.367 1.00 10.51 H new ATOM 292 N GLY A 22 7.964 5.635 -0.142 1.00 22.24 N ATOM 293 CA GLY A 22 7.223 6.248 0.945 1.00 23.33 C ATOM 294 C GLY A 22 5.763 6.466 0.601 1.00 22.52 C ATOM 295 O GLY A 22 5.375 6.394 -0.565 1.00 41.32 O ATOM 0 H GLY A 22 7.399 5.367 -0.948 1.00 22.24 H new ATOM 0 HA2 GLY A 22 7.294 5.616 1.831 1.00 23.33 H new ATOM 0 HA3 GLY A 22 7.680 7.205 1.198 1.00 23.33 H new ATOM 299 N CYS A 23 4.950 6.730 1.619 1.00 44.45 N ATOM 300 CA CYS A 23 3.524 6.957 1.419 1.00 1.24 C ATOM 301 C CYS A 23 3.193 8.444 1.505 1.00 14.33 C ATOM 302 O CYS A 23 3.440 9.089 2.525 1.00 42.13 O ATOM 303 CB CYS A 23 2.713 6.182 2.459 1.00 30.33 C ATOM 304 SG CYS A 23 2.133 4.553 1.886 1.00 73.21 S ATOM 0 H CYS A 23 5.255 6.792 2.590 1.00 44.45 H new ATOM 0 HA CYS A 23 3.260 6.601 0.423 1.00 1.24 H new ATOM 0 HB2 CYS A 23 3.323 6.045 3.352 1.00 30.33 H new ATOM 0 HB3 CYS A 23 1.850 6.781 2.751 1.00 30.33 H new ATOM 309 N CYS A 24 2.631 8.983 0.428 1.00 33.42 N ATOM 310 CA CYS A 24 2.265 10.393 0.380 1.00 12.00 C ATOM 311 C CYS A 24 0.763 10.558 0.167 1.00 12.33 C ATOM 312 O CYS A 24 0.203 10.045 -0.802 1.00 23.23 O ATOM 313 CB CYS A 24 3.030 11.102 -0.739 1.00 5.23 C ATOM 314 SG CYS A 24 2.951 10.253 -2.348 1.00 52.04 S ATOM 0 H CYS A 24 2.419 8.464 -0.424 1.00 33.42 H new ATOM 0 HA CYS A 24 2.531 10.844 1.336 1.00 12.00 H new ATOM 0 HB2 CYS A 24 2.633 12.111 -0.853 1.00 5.23 H new ATOM 0 HB3 CYS A 24 4.075 11.202 -0.444 1.00 5.23 H new