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 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.716 K(o=-0.72,f=-4.3!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 5.036 -1.980 -0.947 1.00 53.43 N ATOM 12 CA ASP A 2 5.497 -3.343 -1.183 1.00 44.33 C ATOM 13 C ASP A 2 4.408 -4.353 -0.836 1.00 44.02 C ATOM 14 O ASP A 2 3.333 -3.984 -0.365 1.00 42.21 O ATOM 15 CB ASP A 2 6.755 -3.627 -0.361 1.00 63.31 C ATOM 16 CG ASP A 2 7.775 -2.509 -0.456 1.00 55.02 C ATOM 17 OD1 ASP A 2 8.042 -2.044 -1.584 1.00 53.41 O ATOM 18 OD2 ASP A 2 8.304 -2.098 0.597 1.00 23.53 O ATOM 0 HA ASP A 2 5.734 -3.442 -2.242 1.00 44.33 H new ATOM 0 HB2 ASP A 2 6.478 -3.774 0.683 1.00 63.31 H new ATOM 0 HB3 ASP A 2 7.207 -4.557 -0.704 1.00 63.31 H new ATOM 23 N MET A 3 4.695 -5.629 -1.074 1.00 12.15 N ATOM 24 CA MET A 3 3.739 -6.692 -0.786 1.00 24.43 C ATOM 25 C MET A 3 3.387 -6.720 0.698 1.00 10.32 C ATOM 26 O MET A 3 2.230 -6.917 1.066 1.00 34.23 O ATOM 27 CB MET A 3 4.308 -8.047 -1.212 1.00 22.23 C ATOM 28 CG MET A 3 3.242 -9.095 -1.485 1.00 74.31 C ATOM 29 SD MET A 3 3.731 -10.267 -2.766 1.00 10.44 S ATOM 30 CE MET A 3 2.132 -10.754 -3.408 1.00 35.14 C ATOM 0 H MET A 3 5.580 -5.951 -1.465 1.00 12.15 H new ATOM 0 HA MET A 3 2.830 -6.492 -1.353 1.00 24.43 H new ATOM 0 HB2 MET A 3 4.912 -7.912 -2.110 1.00 22.23 H new ATOM 0 HB3 MET A 3 4.975 -8.414 -0.431 1.00 22.23 H new ATOM 0 HG2 MET A 3 3.027 -9.638 -0.564 1.00 74.31 H new ATOM 0 HG3 MET A 3 2.319 -8.599 -1.785 1.00 74.31 H new ATOM 0 HE1 MET A 3 2.268 -11.479 -4.211 1.00 35.14 H new ATOM 0 HE2 MET A 3 1.541 -11.203 -2.610 1.00 35.14 H new ATOM 0 HE3 MET A 3 1.613 -9.877 -3.795 1.00 35.14 H new ATOM 40 N GLU A 4 4.393 -6.521 1.545 1.00 54.44 N ATOM 41 CA GLU A 4 4.187 -6.524 2.988 1.00 1.12 C ATOM 42 C GLU A 4 3.901 -5.115 3.500 1.00 31.23 C ATOM 43 O GLU A 4 3.078 -4.923 4.395 1.00 35.01 O ATOM 44 CB GLU A 4 5.415 -7.097 3.699 1.00 33.22 C ATOM 45 CG GLU A 4 6.679 -6.282 3.483 1.00 30.51 C ATOM 46 CD GLU A 4 7.939 -7.116 3.611 1.00 2.05 C ATOM 47 OE1 GLU A 4 7.837 -8.282 4.047 1.00 73.11 O ATOM 48 OE2 GLU A 4 9.027 -6.603 3.277 1.00 3.31 O ATOM 0 H GLU A 4 5.357 -6.356 1.256 1.00 54.44 H new ATOM 0 HA GLU A 4 3.323 -7.153 3.205 1.00 1.12 H new ATOM 0 HB2 GLU A 4 5.210 -7.158 4.768 1.00 33.22 H new ATOM 0 HB3 GLU A 4 5.585 -8.115 3.349 1.00 33.22 H new ATOM 0 HG2 GLU A 4 6.648 -5.826 2.493 1.00 30.51 H new ATOM 0 HG3 GLU A 4 6.711 -5.469 4.208 1.00 30.51 H new ATOM 55 N VAL A 5 4.588 -4.132 2.926 1.00 33.33 N ATOM 56 CA VAL A 5 4.408 -2.741 3.323 1.00 10.12 C ATOM 57 C VAL A 5 3.322 -2.068 2.491 1.00 1.02 C ATOM 58 O VAL A 5 3.557 -1.672 1.350 1.00 54.44 O ATOM 59 CB VAL A 5 5.718 -1.943 3.180 1.00 15.13 C ATOM 60 CG1 VAL A 5 5.563 -0.552 3.776 1.00 2.04 C ATOM 61 CG2 VAL A 5 6.870 -2.688 3.837 1.00 73.43 C ATOM 0 H VAL A 5 5.274 -4.274 2.185 1.00 33.33 H new ATOM 0 HA VAL A 5 4.107 -2.747 4.371 1.00 10.12 H new ATOM 0 HB VAL A 5 5.944 -1.835 2.119 1.00 15.13 H new ATOM 0 HG11 VAL A 5 6.498 -0.003 3.666 1.00 2.04 H new ATOM 0 HG12 VAL A 5 4.766 -0.020 3.256 1.00 2.04 H new ATOM 0 HG13 VAL A 5 5.313 -0.635 4.834 1.00 2.04 H new ATOM 0 HG21 VAL A 5 7.787 -2.110 3.726 1.00 73.43 H new ATOM 0 HG22 VAL A 5 6.655 -2.829 4.896 1.00 73.43 H new ATOM 0 HG23 VAL A 5 6.994 -3.660 3.360 1.00 73.43 H new ATOM 71 N SER A 6 2.133 -1.942 3.071 1.00 12.31 N ATOM 72 CA SER A 6 1.009 -1.319 2.382 1.00 75.30 C ATOM 73 C SER A 6 0.796 0.110 2.870 1.00 1.43 C ATOM 74 O SER A 6 1.577 0.629 3.669 1.00 32.43 O ATOM 75 CB SER A 6 -0.266 -2.138 2.597 1.00 24.30 C ATOM 76 OG SER A 6 -0.506 -2.355 3.977 1.00 64.23 O ATOM 0 H SER A 6 1.923 -2.263 4.016 1.00 12.31 H new ATOM 0 HA SER A 6 1.239 -1.290 1.317 1.00 75.30 H new ATOM 0 HB2 SER A 6 -1.115 -1.618 2.154 1.00 24.30 H new ATOM 0 HB3 SER A 6 -0.177 -3.096 2.085 1.00 24.30 H new ATOM 0 HG SER A 6 -1.327 -2.879 4.088 1.00 64.23 H new ATOM 82 N CYS A 7 -0.266 0.743 2.384 1.00 14.22 N ATOM 83 CA CYS A 7 -0.584 2.113 2.769 1.00 4.10 C ATOM 84 C CYS A 7 -1.884 2.167 3.565 1.00 13.21 C ATOM 85 O CYS A 7 -2.927 2.597 3.070 1.00 23.43 O ATOM 86 CB CYS A 7 -0.695 3.001 1.528 1.00 71.10 C ATOM 87 SG CYS A 7 -0.265 4.747 1.822 1.00 74.35 S ATOM 0 H CYS A 7 -0.922 0.329 1.722 1.00 14.22 H new ATOM 0 HA CYS A 7 0.223 2.483 3.401 1.00 4.10 H new ATOM 0 HB2 CYS A 7 -0.043 2.603 0.750 1.00 71.10 H new ATOM 0 HB3 CYS A 7 -1.715 2.948 1.147 1.00 71.10 H new ATOM 92 N PRO A 8 -1.824 1.722 4.829 1.00 65.53 N ATOM 93 CA PRO A 8 -2.987 1.709 5.721 1.00 43.43 C ATOM 94 C PRO A 8 -3.416 3.113 6.133 1.00 43.40 C ATOM 95 O PRO A 8 -4.599 3.371 6.356 1.00 61.04 O ATOM 96 CB PRO A 8 -2.493 0.922 6.937 1.00 3.42 C ATOM 97 CG PRO A 8 -1.014 1.104 6.931 1.00 51.01 C ATOM 98 CD PRO A 8 -0.614 1.196 5.484 1.00 33.42 C ATOM 0 HA PRO A 8 -3.864 1.273 5.242 1.00 43.43 H new ATOM 0 HB2 PRO A 8 -2.935 1.300 7.859 1.00 3.42 H new ATOM 0 HB3 PRO A 8 -2.763 -0.132 6.863 1.00 3.42 H new ATOM 0 HG2 PRO A 8 -0.730 2.006 7.473 1.00 51.01 H new ATOM 0 HG3 PRO A 8 -0.516 0.268 7.421 1.00 51.01 H new ATOM 0 HD2 PRO A 8 0.239 1.860 5.344 1.00 33.42 H new ATOM 0 HD3 PRO A 8 -0.330 0.223 5.083 1.00 33.42 H new ATOM 106 N ASP A 9 -2.448 4.017 6.232 1.00 5.54 N ATOM 107 CA ASP A 9 -2.726 5.397 6.617 1.00 64.55 C ATOM 108 C ASP A 9 -3.836 5.987 5.754 1.00 55.40 C ATOM 109 O ASP A 9 -4.597 6.844 6.204 1.00 64.32 O ATOM 110 CB ASP A 9 -1.461 6.247 6.494 1.00 4.51 C ATOM 111 CG ASP A 9 -0.327 5.728 7.357 1.00 74.43 C ATOM 112 OD1 ASP A 9 0.778 5.509 6.817 1.00 75.02 O ATOM 113 OD2 ASP A 9 -0.545 5.540 8.572 1.00 52.22 O ATOM 0 H ASP A 9 -1.464 3.820 6.051 1.00 5.54 H new ATOM 0 HA ASP A 9 -3.057 5.400 7.656 1.00 64.55 H new ATOM 0 HB2 ASP A 9 -1.141 6.267 5.452 1.00 4.51 H new ATOM 0 HB3 ASP A 9 -1.688 7.275 6.778 1.00 4.51 H new ATOM 118 N GLY A 10 -3.924 5.524 4.511 1.00 45.24 N ATOM 119 CA GLY A 10 -4.943 6.019 3.604 1.00 34.14 C ATOM 120 C GLY A 10 -4.393 7.008 2.596 1.00 1.14 C ATOM 121 O GLY A 10 -5.036 8.011 2.285 1.00 73.41 O ATOM 0 H GLY A 10 -3.307 4.814 4.116 1.00 45.24 H new ATOM 0 HA2 GLY A 10 -5.393 5.179 3.075 1.00 34.14 H new ATOM 0 HA3 GLY A 10 -5.737 6.495 4.180 1.00 34.14 H new ATOM 125 N TYR A 11 -3.199 6.728 2.086 1.00 22.15 N ATOM 126 CA TYR A 11 -2.560 7.603 1.111 1.00 42.01 C ATOM 127 C TYR A 11 -2.173 6.828 -0.145 1.00 3.10 C ATOM 128 O TYR A 11 -2.405 5.623 -0.242 1.00 71.44 O ATOM 129 CB TYR A 11 -1.321 8.261 1.720 1.00 44.43 C ATOM 130 CG TYR A 11 -1.639 9.261 2.809 1.00 71.51 C ATOM 131 CD1 TYR A 11 -2.197 10.496 2.504 1.00 50.03 C ATOM 132 CD2 TYR A 11 -1.381 8.970 4.143 1.00 75.22 C ATOM 133 CE1 TYR A 11 -2.489 11.412 3.495 1.00 11.54 C ATOM 134 CE2 TYR A 11 -1.672 9.879 5.141 1.00 3.41 C ATOM 135 CZ TYR A 11 -2.225 11.099 4.812 1.00 12.34 C ATOM 136 OH TYR A 11 -2.514 12.009 5.804 1.00 74.31 O ATOM 0 H TYR A 11 -2.654 5.902 2.332 1.00 22.15 H new ATOM 0 HA TYR A 11 -3.274 8.378 0.832 1.00 42.01 H new ATOM 0 HB2 TYR A 11 -0.672 7.486 2.128 1.00 44.43 H new ATOM 0 HB3 TYR A 11 -0.761 8.762 0.930 1.00 44.43 H new ATOM 0 HD1 TYR A 11 -2.406 10.744 1.474 1.00 50.03 H new ATOM 0 HD2 TYR A 11 -0.945 8.017 4.404 1.00 75.22 H new ATOM 0 HE1 TYR A 11 -2.922 12.368 3.240 1.00 11.54 H new ATOM 0 HE2 TYR A 11 -1.468 9.636 6.173 1.00 3.41 H new ATOM 0 HH TYR A 11 -2.268 11.633 6.675 1.00 74.31 H new ATOM 146 N THR A 12 -1.579 7.529 -1.106 1.00 11.51 N ATOM 147 CA THR A 12 -1.159 6.910 -2.356 1.00 73.24 C ATOM 148 C THR A 12 0.309 6.505 -2.303 1.00 44.05 C ATOM 149 O THR A 12 1.050 6.930 -1.416 1.00 14.11 O ATOM 150 CB THR A 12 -1.377 7.855 -3.553 1.00 2.33 C ATOM 151 OG1 THR A 12 -2.458 8.753 -3.277 1.00 42.24 O ATOM 152 CG2 THR A 12 -1.676 7.067 -4.819 1.00 21.54 C ATOM 0 H THR A 12 -1.378 8.527 -1.042 1.00 11.51 H new ATOM 0 HA THR A 12 -1.774 6.020 -2.490 1.00 73.24 H new ATOM 0 HB THR A 12 -0.461 8.425 -3.708 1.00 2.33 H new ATOM 0 HG1 THR A 12 -2.589 9.352 -4.042 1.00 42.24 H new ATOM 0 HG21 THR A 12 -1.826 7.756 -5.650 1.00 21.54 H new ATOM 0 HG22 THR A 12 -0.838 6.406 -5.043 1.00 21.54 H new ATOM 0 HG23 THR A 12 -2.578 6.473 -4.673 1.00 21.54 H new ATOM 160 N CYS A 13 0.726 5.682 -3.260 1.00 22.45 N ATOM 161 CA CYS A 13 2.107 5.219 -3.323 1.00 3.14 C ATOM 162 C CYS A 13 3.009 6.282 -3.944 1.00 70.10 C ATOM 163 O CYS A 13 2.769 6.739 -5.062 1.00 2.21 O ATOM 164 CB CYS A 13 2.197 3.923 -4.131 1.00 34.04 C ATOM 165 SG CYS A 13 1.463 2.477 -3.300 1.00 50.11 S ATOM 0 H CYS A 13 0.127 5.322 -4.003 1.00 22.45 H new ATOM 0 HA CYS A 13 2.447 5.028 -2.305 1.00 3.14 H new ATOM 0 HB2 CYS A 13 1.699 4.070 -5.089 1.00 34.04 H new ATOM 0 HB3 CYS A 13 3.245 3.713 -4.345 1.00 34.04 H new ATOM 0 HG CYS A 13 1.585 1.430 -4.061 1.00 50.11 H new ATOM 170 N CYS A 14 4.047 6.671 -3.212 1.00 24.54 N ATOM 171 CA CYS A 14 4.986 7.679 -3.689 1.00 12.01 C ATOM 172 C CYS A 14 6.422 7.291 -3.347 1.00 54.04 C ATOM 173 O CYS A 14 6.663 6.274 -2.697 1.00 74.10 O ATOM 174 CB CYS A 14 4.655 9.043 -3.079 1.00 24.43 C ATOM 175 SG CYS A 14 2.890 9.484 -3.157 1.00 52.33 S ATOM 0 H CYS A 14 4.259 6.303 -2.285 1.00 24.54 H new ATOM 0 HA CYS A 14 4.894 7.741 -4.773 1.00 12.01 H new ATOM 0 HB2 CYS A 14 4.974 9.050 -2.037 1.00 24.43 H new ATOM 0 HB3 CYS A 14 5.233 9.810 -3.595 1.00 24.43 H new ATOM 180 N ARG A 15 7.371 8.109 -3.791 1.00 31.25 N ATOM 181 CA ARG A 15 8.783 7.851 -3.533 1.00 14.10 C ATOM 182 C ARG A 15 9.463 9.086 -2.949 1.00 51.04 C ATOM 183 O ARG A 15 8.897 10.180 -2.954 1.00 43.30 O ATOM 184 CB ARG A 15 9.489 7.428 -4.822 1.00 61.21 C ATOM 185 CG ARG A 15 9.350 8.435 -5.952 1.00 4.23 C ATOM 186 CD ARG A 15 8.155 8.119 -6.837 1.00 30.42 C ATOM 187 NE ARG A 15 8.510 7.227 -7.937 1.00 72.25 N ATOM 188 CZ ARG A 15 7.637 6.785 -8.836 1.00 51.11 C ATOM 189 NH1 ARG A 15 6.365 7.151 -8.765 1.00 14.12 N ATOM 190 NH2 ARG A 15 8.036 5.976 -9.809 1.00 23.22 N ATOM 0 H ARG A 15 7.188 8.955 -4.331 1.00 31.25 H new ATOM 0 HA ARG A 15 8.853 7.042 -2.806 1.00 14.10 H new ATOM 0 HB2 ARG A 15 10.547 7.274 -4.613 1.00 61.21 H new ATOM 0 HB3 ARG A 15 9.086 6.470 -5.149 1.00 61.21 H new ATOM 0 HG2 ARG A 15 9.241 9.437 -5.536 1.00 4.23 H new ATOM 0 HG3 ARG A 15 10.259 8.436 -6.553 1.00 4.23 H new ATOM 0 HD2 ARG A 15 7.370 7.659 -6.236 1.00 30.42 H new ATOM 0 HD3 ARG A 15 7.747 9.046 -7.239 1.00 30.42 H new ATOM 0 HE ARG A 15 9.481 6.927 -8.020 1.00 72.25 H new ATOM 0 HH11 ARG A 15 6.054 7.773 -8.019 1.00 14.12 H new ATOM 0 HH12 ARG A 15 5.697 6.810 -9.456 1.00 14.12 H new ATOM 0 HH21 ARG A 15 9.014 5.693 -9.868 1.00 23.22 H new ATOM 0 HH22 ARG A 15 7.365 5.638 -10.498 1.00 23.22 H new ATOM 204 N LEU A 16 10.679 8.903 -2.447 1.00 40.11 N ATOM 205 CA LEU A 16 11.437 10.002 -1.859 1.00 42.00 C ATOM 206 C LEU A 16 12.622 10.380 -2.742 1.00 22.10 C ATOM 207 O LEU A 16 13.167 9.540 -3.458 1.00 12.11 O ATOM 208 CB LEU A 16 11.929 9.618 -0.462 1.00 41.34 C ATOM 209 CG LEU A 16 10.931 9.816 0.679 1.00 74.02 C ATOM 210 CD1 LEU A 16 9.999 8.619 0.787 1.00 62.35 C ATOM 211 CD2 LEU A 16 11.662 10.045 1.993 1.00 11.25 C ATOM 0 H LEU A 16 11.161 8.004 -2.435 1.00 40.11 H new ATOM 0 HA LEU A 16 10.776 10.865 -1.780 1.00 42.00 H new ATOM 0 HB2 LEU A 16 12.227 8.570 -0.479 1.00 41.34 H new ATOM 0 HB3 LEU A 16 12.823 10.200 -0.241 1.00 41.34 H new ATOM 0 HG LEU A 16 10.331 10.699 0.462 1.00 74.02 H new ATOM 0 HD11 LEU A 16 9.296 8.778 1.605 1.00 62.35 H new ATOM 0 HD12 LEU A 16 9.449 8.501 -0.147 1.00 62.35 H new ATOM 0 HD13 LEU A 16 10.583 7.719 0.981 1.00 62.35 H new ATOM 0 HD21 LEU A 16 10.936 10.184 2.794 1.00 11.25 H new ATOM 0 HD22 LEU A 16 12.288 9.181 2.217 1.00 11.25 H new ATOM 0 HD23 LEU A 16 12.287 10.934 1.912 1.00 11.25 H new ATOM 223 N GLN A 17 13.017 11.648 -2.684 1.00 35.25 N ATOM 224 CA GLN A 17 14.138 12.136 -3.477 1.00 62.31 C ATOM 225 C GLN A 17 15.369 11.258 -3.277 1.00 3.13 C ATOM 226 O GLN A 17 16.049 10.896 -4.237 1.00 75.13 O ATOM 227 CB GLN A 17 14.463 13.583 -3.104 1.00 11.22 C ATOM 228 CG GLN A 17 15.239 14.329 -4.177 1.00 73.05 C ATOM 229 CD GLN A 17 16.737 14.133 -4.058 1.00 21.54 C ATOM 230 OE1 GLN A 17 17.215 13.457 -3.146 1.00 3.34 O ATOM 231 NE2 GLN A 17 17.488 14.723 -4.980 1.00 74.13 N ATOM 0 H GLN A 17 12.577 12.356 -2.096 1.00 35.25 H new ATOM 0 HA GLN A 17 13.852 12.095 -4.528 1.00 62.31 H new ATOM 0 HB2 GLN A 17 13.533 14.115 -2.904 1.00 11.22 H new ATOM 0 HB3 GLN A 17 15.040 13.590 -2.179 1.00 11.22 H new ATOM 0 HG2 GLN A 17 14.909 13.991 -5.159 1.00 73.05 H new ATOM 0 HG3 GLN A 17 15.010 15.393 -4.112 1.00 73.05 H new ATOM 0 HE21 GLN A 17 17.050 15.274 -5.718 1.00 74.13 H new ATOM 0 HE22 GLN A 17 18.503 14.625 -4.950 1.00 74.13 H new ATOM 240 N SER A 18 15.651 10.920 -2.022 1.00 43.15 N ATOM 241 CA SER A 18 16.803 10.088 -1.696 1.00 5.24 C ATOM 242 C SER A 18 16.799 8.806 -2.522 1.00 22.54 C ATOM 243 O SER A 18 17.851 8.309 -2.924 1.00 14.23 O ATOM 244 CB SER A 18 16.807 9.748 -0.204 1.00 74.21 C ATOM 245 OG SER A 18 17.223 10.858 0.572 1.00 41.24 O ATOM 0 H SER A 18 15.098 11.210 -1.215 1.00 43.15 H new ATOM 0 HA SER A 18 17.706 10.650 -1.936 1.00 5.24 H new ATOM 0 HB2 SER A 18 15.808 9.439 0.104 1.00 74.21 H new ATOM 0 HB3 SER A 18 17.472 8.904 -0.022 1.00 74.21 H new ATOM 0 HG SER A 18 17.215 10.615 1.521 1.00 41.24 H new ATOM 251 N GLY A 19 15.606 8.273 -2.771 1.00 4.32 N ATOM 252 CA GLY A 19 15.486 7.053 -3.547 1.00 40.11 C ATOM 253 C GLY A 19 14.896 5.911 -2.744 1.00 72.02 C ATOM 254 O GLY A 19 15.440 4.807 -2.730 1.00 54.14 O ATOM 0 H GLY A 19 14.721 8.665 -2.449 1.00 4.32 H new ATOM 0 HA2 GLY A 19 14.860 7.241 -4.419 1.00 40.11 H new ATOM 0 HA3 GLY A 19 16.469 6.763 -3.917 1.00 40.11 H new ATOM 258 N ALA A 20 13.781 6.177 -2.072 1.00 34.41 N ATOM 259 CA ALA A 20 13.116 5.162 -1.263 1.00 42.20 C ATOM 260 C ALA A 20 11.612 5.158 -1.514 1.00 41.40 C ATOM 261 O ALA A 20 11.087 6.028 -2.209 1.00 43.30 O ATOM 262 CB ALA A 20 13.406 5.391 0.213 1.00 64.20 C ATOM 0 H ALA A 20 13.319 7.086 -2.071 1.00 34.41 H new ATOM 0 HA ALA A 20 13.508 4.187 -1.553 1.00 42.20 H new ATOM 0 HB1 ALA A 20 12.904 4.626 0.805 1.00 64.20 H new ATOM 0 HB2 ALA A 20 14.481 5.336 0.385 1.00 64.20 H new ATOM 0 HB3 ALA A 20 13.042 6.375 0.507 1.00 64.20 H new ATOM 268 N TRP A 21 10.925 4.175 -0.945 1.00 71.31 N ATOM 269 CA TRP A 21 9.480 4.058 -1.108 1.00 62.14 C ATOM 270 C TRP A 21 8.745 4.766 0.025 1.00 64.44 C ATOM 271 O TRP A 21 9.319 5.028 1.081 1.00 71.31 O ATOM 272 CB TRP A 21 9.069 2.585 -1.158 1.00 43.40 C ATOM 273 CG TRP A 21 9.503 1.807 0.047 1.00 31.20 C ATOM 274 CD1 TRP A 21 10.565 0.953 0.132 1.00 23.14 C ATOM 275 CD2 TRP A 21 8.883 1.810 1.338 1.00 62.43 C ATOM 276 NE1 TRP A 21 10.643 0.425 1.398 1.00 23.45 N ATOM 277 CE2 TRP A 21 9.623 0.935 2.157 1.00 4.01 C ATOM 278 CE3 TRP A 21 7.777 2.467 1.882 1.00 54.35 C ATOM 279 CZ2 TRP A 21 9.290 0.702 3.489 1.00 41.32 C ATOM 280 CZ3 TRP A 21 7.447 2.235 3.203 1.00 30.12 C ATOM 281 CH2 TRP A 21 8.202 1.359 3.995 1.00 12.31 C ATOM 0 H TRP A 21 11.345 3.447 -0.367 1.00 71.31 H new ATOM 0 HA TRP A 21 9.206 4.536 -2.048 1.00 62.14 H new ATOM 0 HB2 TRP A 21 7.985 2.521 -1.252 1.00 43.40 H new ATOM 0 HB3 TRP A 21 9.495 2.126 -2.051 1.00 43.40 H new ATOM 0 HD1 TRP A 21 11.244 0.726 -0.677 1.00 23.14 H new ATOM 0 HE1 TRP A 21 11.347 -0.239 1.721 1.00 23.45 H new ATOM 0 HE3 TRP A 21 7.190 3.145 1.280 1.00 54.35 H new ATOM 0 HZ2 TRP A 21 9.870 0.027 4.101 1.00 41.32 H new ATOM 0 HZ3 TRP A 21 6.593 2.737 3.633 1.00 30.12 H new ATOM 0 HH2 TRP A 21 7.919 1.200 5.025 1.00 12.31 H new ATOM 292 N GLY A 22 7.472 5.073 -0.202 1.00 74.34 N ATOM 293 CA GLY A 22 6.680 5.747 0.809 1.00 13.43 C ATOM 294 C GLY A 22 5.289 6.098 0.318 1.00 2.53 C ATOM 295 O GLY A 22 4.879 5.674 -0.762 1.00 54.13 O ATOM 0 H GLY A 22 6.975 4.867 -1.069 1.00 74.34 H new ATOM 0 HA2 GLY A 22 6.601 5.109 1.689 1.00 13.43 H new ATOM 0 HA3 GLY A 22 7.192 6.657 1.120 1.00 13.43 H new ATOM 299 N CYS A 23 4.561 6.874 1.114 1.00 12.40 N ATOM 300 CA CYS A 23 3.207 7.281 0.756 1.00 3.14 C ATOM 301 C CYS A 23 3.030 8.788 0.921 1.00 25.24 C ATOM 302 O CYS A 23 3.585 9.392 1.839 1.00 4.44 O ATOM 303 CB CYS A 23 2.185 6.539 1.619 1.00 34.10 C ATOM 304 SG CYS A 23 1.618 4.961 0.908 1.00 72.52 S ATOM 0 H CYS A 23 4.886 7.234 2.011 1.00 12.40 H new ATOM 0 HA CYS A 23 3.042 7.026 -0.291 1.00 3.14 H new ATOM 0 HB2 CYS A 23 2.623 6.347 2.598 1.00 34.10 H new ATOM 0 HB3 CYS A 23 1.322 7.185 1.777 1.00 34.10 H new ATOM 309 N CYS A 24 2.254 9.388 0.026 1.00 15.21 N ATOM 310 CA CYS A 24 2.003 10.824 0.071 1.00 75.42 C ATOM 311 C CYS A 24 0.570 11.139 -0.350 1.00 61.33 C ATOM 312 O CYS A 24 -0.141 10.274 -0.862 1.00 31.32 O ATOM 313 CB CYS A 24 2.987 11.563 -0.837 1.00 41.21 C ATOM 314 SG CYS A 24 2.647 11.370 -2.616 1.00 62.53 S ATOM 0 H CYS A 24 1.787 8.902 -0.740 1.00 15.21 H new ATOM 0 HA CYS A 24 2.144 11.161 1.098 1.00 75.42 H new ATOM 0 HB2 CYS A 24 2.968 12.624 -0.588 1.00 41.21 H new ATOM 0 HB3 CYS A 24 3.995 11.205 -0.630 1.00 41.21 H new