USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 62 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.328 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.441 K(o=0.44,f=-2.8!) USER MOD Single : A 32 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0905) USER MOD Single : A 35 SER OG : rot 180:sc= 0.0506 USER MOD Single : A 36 TYR OH : rot 180:sc= 0.935 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -70:sc= 0.659 USER MOD Single : A 46 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00638) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.052 -0.800 0.698 1.00 0.00 N ATOM 2 CA ALA A 1 1.738 -0.223 -0.615 1.00 0.00 C ATOM 3 C ALA A 1 2.934 -0.023 -1.546 1.00 0.00 C ATOM 4 O ALA A 1 3.994 0.435 -1.137 1.00 0.00 O ATOM 5 CB ALA A 1 1.002 1.109 -0.412 1.00 0.00 C ATOM 0 H1 ALA A 1 1.178 -0.896 1.253 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.486 -1.737 0.571 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.715 -0.177 1.201 1.00 0.00 H new ATOM 0 HA ALA A 1 1.111 -0.957 -1.121 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.765 1.545 -1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.080 0.934 0.143 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.638 1.794 0.148 1.00 0.00 H new ATOM 9 N ALA A 2 2.689 -0.381 -2.802 1.00 0.00 N ATOM 10 CA ALA A 2 3.683 -0.271 -3.880 1.00 0.00 C ATOM 11 C ALA A 2 3.621 1.094 -4.565 1.00 0.00 C ATOM 12 O ALA A 2 2.629 1.479 -5.179 1.00 0.00 O ATOM 13 CB ALA A 2 3.476 -1.393 -4.908 1.00 0.00 C ATOM 0 H ALA A 2 1.793 -0.758 -3.109 1.00 0.00 H new ATOM 0 HA ALA A 2 4.672 -0.373 -3.433 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.218 -1.301 -5.701 1.00 0.00 H new ATOM 0 HB2 ALA A 2 3.587 -2.360 -4.418 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.476 -1.315 -5.335 1.00 0.00 H new ATOM 15 N CYS A 3 4.675 1.857 -4.267 1.00 0.00 N ATOM 16 CA CYS A 3 4.855 3.270 -4.651 1.00 0.00 C ATOM 17 C CYS A 3 6.009 3.450 -5.647 1.00 0.00 C ATOM 18 O CYS A 3 6.924 2.638 -5.743 1.00 0.00 O ATOM 19 CB CYS A 3 5.115 3.976 -3.317 1.00 0.00 C ATOM 20 SG CYS A 3 5.700 5.703 -3.345 1.00 0.00 S ATOM 0 H CYS A 3 5.463 1.497 -3.729 1.00 0.00 H new ATOM 0 HA CYS A 3 3.990 3.680 -5.173 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.189 3.949 -2.742 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.849 3.386 -2.768 1.00 0.00 H new ATOM 22 N LYS A 4 5.904 4.530 -6.410 1.00 0.00 N ATOM 23 CA LYS A 4 6.885 4.883 -7.447 1.00 0.00 C ATOM 24 C LYS A 4 8.318 5.107 -6.946 1.00 0.00 C ATOM 25 O LYS A 4 8.557 5.706 -5.894 1.00 0.00 O ATOM 26 CB LYS A 4 6.389 6.046 -8.307 1.00 0.00 C ATOM 27 CG LYS A 4 5.931 7.272 -7.514 1.00 0.00 C ATOM 28 CD LYS A 4 5.317 8.315 -8.445 1.00 0.00 C ATOM 29 CE LYS A 4 4.645 9.459 -7.676 1.00 0.00 C ATOM 30 NZ LYS A 4 5.633 10.250 -6.927 1.00 0.00 N ATOM 0 H LYS A 4 5.134 5.194 -6.332 1.00 0.00 H new ATOM 0 HA LYS A 4 6.962 3.994 -8.073 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.188 6.346 -8.986 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.560 5.698 -8.924 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.201 6.973 -6.762 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.778 7.705 -6.982 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.093 8.722 -9.093 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.583 7.834 -9.091 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.111 10.105 -8.373 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.904 9.052 -6.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.149 11.016 -6.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 6.124 9.637 -6.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.325 10.657 -7.588 1.00 0.00 H new ATOM 35 N CYS A 5 9.254 4.636 -7.766 1.00 0.00 N ATOM 36 CA CYS A 5 10.692 4.606 -7.459 1.00 0.00 C ATOM 37 C CYS A 5 11.604 5.504 -8.294 1.00 0.00 C ATOM 38 O CYS A 5 12.228 5.097 -9.275 1.00 0.00 O ATOM 39 CB CYS A 5 11.197 3.161 -7.416 1.00 0.00 C ATOM 40 SG CYS A 5 10.933 2.381 -5.792 1.00 0.00 S ATOM 0 H CYS A 5 9.034 4.254 -8.686 1.00 0.00 H new ATOM 0 HA CYS A 5 10.762 5.062 -6.471 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.687 2.578 -8.183 1.00 0.00 H new ATOM 0 HB3 CYS A 5 12.260 3.143 -7.656 1.00 0.00 H new ATOM 42 N ASP A 6 11.778 6.701 -7.730 1.00 0.00 N ATOM 43 CA ASP A 6 12.728 7.705 -8.224 1.00 0.00 C ATOM 44 C ASP A 6 14.176 7.437 -7.804 1.00 0.00 C ATOM 45 O ASP A 6 15.104 7.942 -8.431 1.00 0.00 O ATOM 46 CB ASP A 6 12.288 9.095 -7.769 1.00 0.00 C ATOM 47 CG ASP A 6 10.916 9.486 -8.320 1.00 0.00 C ATOM 48 OD1 ASP A 6 9.917 9.112 -7.671 1.00 0.00 O ATOM 49 OD2 ASP A 6 10.894 10.132 -9.388 1.00 0.00 O ATOM 0 H ASP A 6 11.258 7.006 -6.907 1.00 0.00 H new ATOM 0 HA ASP A 6 12.716 7.644 -9.312 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.260 9.125 -6.680 1.00 0.00 H new ATOM 0 HB3 ASP A 6 13.027 9.829 -8.089 1.00 0.00 H new ATOM 139 N LEU A 17 5.542 1.406 -9.717 1.00 0.00 N ATOM 140 CA LEU A 17 4.979 1.149 -8.380 1.00 0.00 C ATOM 141 C LEU A 17 5.535 -0.133 -7.773 1.00 0.00 C ATOM 142 O LEU A 17 5.120 -1.243 -8.109 1.00 0.00 O ATOM 143 CB LEU A 17 3.455 1.116 -8.474 1.00 0.00 C ATOM 144 CG LEU A 17 2.892 2.447 -8.992 1.00 0.00 C ATOM 145 CD1 LEU A 17 1.534 2.229 -9.654 1.00 0.00 C ATOM 146 CD2 LEU A 17 2.805 3.502 -7.894 1.00 0.00 C ATOM 0 HA LEU A 17 5.273 1.957 -7.710 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.148 0.308 -9.138 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.034 0.900 -7.492 1.00 0.00 H new ATOM 0 HG LEU A 17 3.587 2.828 -9.740 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.148 3.182 -10.016 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.644 1.540 -10.492 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.838 1.808 -8.928 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.401 4.426 -8.308 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.152 3.145 -7.098 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.800 3.690 -7.490 1.00 0.00 H new ATOM 148 N THR A 18 6.641 0.047 -7.035 1.00 0.00 N ATOM 149 CA THR A 18 7.412 -1.028 -6.414 1.00 0.00 C ATOM 150 C THR A 18 7.681 -0.788 -4.925 1.00 0.00 C ATOM 151 O THR A 18 7.289 -1.576 -4.072 1.00 0.00 O ATOM 152 CB THR A 18 8.744 -1.270 -7.126 1.00 0.00 C ATOM 153 OG1 THR A 18 9.558 -0.101 -7.054 1.00 0.00 O ATOM 154 CG2 THR A 18 8.564 -1.744 -8.573 1.00 0.00 C ATOM 0 H THR A 18 7.030 0.972 -6.852 1.00 0.00 H new ATOM 0 HA THR A 18 6.785 -1.914 -6.512 1.00 0.00 H new ATOM 0 HB THR A 18 9.251 -2.083 -6.606 1.00 0.00 H new ATOM 0 HG1 THR A 18 10.409 -0.266 -7.511 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.542 -1.900 -9.029 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.006 -2.680 -8.582 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.016 -0.989 -9.138 1.00 0.00 H new ATOM 157 N GLY A 19 8.364 0.323 -4.660 1.00 0.00 N ATOM 158 CA GLY A 19 8.794 0.820 -3.341 1.00 0.00 C ATOM 159 C GLY A 19 7.698 0.721 -2.272 1.00 0.00 C ATOM 160 O GLY A 19 6.683 1.411 -2.317 1.00 0.00 O ATOM 0 H GLY A 19 8.656 0.949 -5.410 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.665 0.253 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.107 1.860 -3.436 1.00 0.00 H new ATOM 162 N THR A 20 8.032 -0.074 -1.259 1.00 0.00 N ATOM 163 CA THR A 20 7.149 -0.345 -0.116 1.00 0.00 C ATOM 164 C THR A 20 7.149 0.895 0.779 1.00 0.00 C ATOM 165 O THR A 20 8.200 1.464 1.095 1.00 0.00 O ATOM 166 CB THR A 20 7.676 -1.521 0.711 1.00 0.00 C ATOM 167 OG1 THR A 20 8.163 -2.556 -0.151 1.00 0.00 O ATOM 168 CG2 THR A 20 6.591 -2.091 1.632 1.00 0.00 C ATOM 0 H THR A 20 8.930 -0.555 -1.203 1.00 0.00 H new ATOM 0 HA THR A 20 6.151 -0.585 -0.483 1.00 0.00 H new ATOM 0 HB THR A 20 8.491 -1.147 1.331 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.499 -3.301 0.390 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.000 -2.924 2.204 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.249 -1.314 2.316 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.751 -2.441 1.032 1.00 0.00 H new ATOM 171 N VAL A 21 5.945 1.399 0.997 1.00 0.00 N ATOM 172 CA VAL A 21 5.694 2.505 1.942 1.00 0.00 C ATOM 173 C VAL A 21 5.972 1.995 3.357 1.00 0.00 C ATOM 174 O VAL A 21 5.178 1.287 3.970 1.00 0.00 O ATOM 175 CB VAL A 21 4.293 3.074 1.775 1.00 0.00 C ATOM 176 CG1 VAL A 21 4.073 4.290 2.677 1.00 0.00 C ATOM 177 CG2 VAL A 21 4.027 3.536 0.342 1.00 0.00 C ATOM 0 H VAL A 21 5.104 1.060 0.529 1.00 0.00 H new ATOM 0 HA VAL A 21 6.364 3.339 1.736 1.00 0.00 H new ATOM 0 HB VAL A 21 3.616 2.263 2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.062 4.672 2.533 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.206 3.999 3.719 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.794 5.067 2.423 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.015 3.935 0.270 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.743 4.312 0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.133 2.691 -0.338 1.00 0.00 H new ATOM 179 N ASP A 22 7.179 2.312 3.813 1.00 0.00 N ATOM 180 CA ASP A 22 7.743 1.919 5.105 1.00 0.00 C ATOM 181 C ASP A 22 7.574 3.048 6.135 1.00 0.00 C ATOM 182 O ASP A 22 7.754 4.225 5.834 1.00 0.00 O ATOM 183 CB ASP A 22 9.223 1.592 4.977 1.00 0.00 C ATOM 184 CG ASP A 22 9.496 0.350 4.111 1.00 0.00 C ATOM 185 OD1 ASP A 22 9.195 -0.759 4.606 1.00 0.00 O ATOM 186 OD2 ASP A 22 10.040 0.537 3.006 1.00 0.00 O ATOM 0 H ASP A 22 7.826 2.879 3.265 1.00 0.00 H new ATOM 0 HA ASP A 22 7.205 1.032 5.440 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.742 2.448 4.546 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.641 1.433 5.971 1.00 0.00 H new ATOM 188 N LEU A 23 7.275 2.608 7.360 1.00 0.00 N ATOM 189 CA LEU A 23 7.013 3.510 8.494 1.00 0.00 C ATOM 190 C LEU A 23 8.221 3.625 9.433 1.00 0.00 C ATOM 191 O LEU A 23 8.935 2.664 9.678 1.00 0.00 O ATOM 192 CB LEU A 23 5.788 3.053 9.291 1.00 0.00 C ATOM 193 CG LEU A 23 4.477 3.217 8.530 1.00 0.00 C ATOM 194 CD1 LEU A 23 4.165 2.013 7.641 1.00 0.00 C ATOM 195 CD2 LEU A 23 3.328 3.370 9.541 1.00 0.00 C ATOM 0 H LEU A 23 7.207 1.618 7.598 1.00 0.00 H new ATOM 0 HA LEU A 23 6.819 4.494 8.068 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.912 2.005 9.565 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.735 3.622 10.219 1.00 0.00 H new ATOM 0 HG LEU A 23 4.578 4.097 7.894 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.222 2.179 7.121 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.964 1.883 6.911 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.087 1.117 8.256 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.386 3.488 9.006 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.278 2.483 10.172 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.505 4.248 10.162 1.00 0.00 H new ATOM 197 N GLY A 24 8.504 4.884 9.784 1.00 0.00 N ATOM 198 CA GLY A 24 9.531 5.279 10.750 1.00 0.00 C ATOM 199 C GLY A 24 10.927 5.392 10.149 1.00 0.00 C ATOM 200 O GLY A 24 11.592 6.423 10.248 1.00 0.00 O ATOM 0 H GLY A 24 8.007 5.682 9.389 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.255 6.238 11.188 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.552 4.552 11.562 1.00 0.00 H new ATOM 202 N SER A 25 11.413 4.250 9.664 1.00 0.00 N ATOM 203 CA SER A 25 12.740 4.102 9.039 1.00 0.00 C ATOM 204 C SER A 25 12.720 3.096 7.888 1.00 0.00 C ATOM 205 O SER A 25 11.878 2.211 7.834 1.00 0.00 O ATOM 206 CB SER A 25 13.775 3.604 10.049 1.00 0.00 C ATOM 207 OG SER A 25 13.967 4.560 11.100 1.00 0.00 O ATOM 0 H SER A 25 10.887 3.377 9.692 1.00 0.00 H new ATOM 0 HA SER A 25 13.005 5.092 8.668 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.448 2.654 10.472 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.723 3.419 9.543 1.00 0.00 H new ATOM 0 HG SER A 25 14.632 4.219 11.735 1.00 0.00 H new ATOM 210 N CYS A 26 13.669 3.281 6.975 1.00 0.00 N ATOM 211 CA CYS A 26 13.960 2.300 5.919 1.00 0.00 C ATOM 212 C CYS A 26 15.243 1.551 6.248 1.00 0.00 C ATOM 213 O CYS A 26 16.180 2.117 6.807 1.00 0.00 O ATOM 214 CB CYS A 26 14.021 2.979 4.552 1.00 0.00 C ATOM 215 SG CYS A 26 12.380 3.575 4.035 1.00 0.00 S ATOM 0 H CYS A 26 14.260 4.111 6.941 1.00 0.00 H new ATOM 0 HA CYS A 26 13.152 1.570 5.872 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.719 3.816 4.590 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.405 2.277 3.812 1.00 0.00 H new ATOM 217 N ASN A 27 15.233 0.267 5.923 1.00 0.00 N ATOM 218 CA ASN A 27 16.263 -0.674 6.383 1.00 0.00 C ATOM 219 C ASN A 27 17.452 -0.750 5.416 1.00 0.00 C ATOM 220 O ASN A 27 17.440 -0.153 4.339 1.00 0.00 O ATOM 221 CB ASN A 27 15.574 -2.025 6.606 1.00 0.00 C ATOM 222 CG ASN A 27 16.211 -2.785 7.766 1.00 0.00 C ATOM 223 OD1 ASN A 27 17.297 -3.342 7.671 1.00 0.00 O ATOM 224 ND2 ASN A 27 15.583 -2.723 8.943 1.00 0.00 N ATOM 0 H ASN A 27 14.516 -0.159 5.335 1.00 0.00 H new ATOM 0 HA ASN A 27 16.704 -0.333 7.320 1.00 0.00 H new ATOM 0 HB2 ASN A 27 14.515 -1.867 6.809 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.638 -2.623 5.697 1.00 0.00 H new ATOM 0 HD21 ASN A 27 16.008 -3.141 9.770 1.00 0.00 H new ATOM 0 HD22 ASN A 27 14.678 -2.257 9.014 1.00 0.00 H new ATOM 228 N ALA A 28 18.466 -1.518 5.793 1.00 0.00 N ATOM 229 CA ALA A 28 19.692 -1.708 5.010 1.00 0.00 C ATOM 230 C ALA A 28 19.411 -2.257 3.611 1.00 0.00 C ATOM 231 O ALA A 28 18.706 -3.263 3.455 1.00 0.00 O ATOM 232 CB ALA A 28 20.649 -2.632 5.767 1.00 0.00 C ATOM 0 H ALA A 28 18.464 -2.040 6.669 1.00 0.00 H new ATOM 0 HA ALA A 28 20.155 -0.730 4.877 1.00 0.00 H new ATOM 0 HB1 ALA A 28 21.559 -2.771 5.183 1.00 0.00 H new ATOM 0 HB2 ALA A 28 20.900 -2.186 6.729 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.170 -3.598 5.929 1.00 0.00 H new ATOM 234 N GLY A 29 19.781 -1.447 2.630 1.00 0.00 N ATOM 235 CA GLY A 29 19.564 -1.740 1.203 1.00 0.00 C ATOM 236 C GLY A 29 18.286 -1.133 0.606 1.00 0.00 C ATOM 237 O GLY A 29 18.134 -1.089 -0.603 1.00 0.00 O ATOM 0 H GLY A 29 20.247 -0.555 2.795 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.421 -1.374 0.637 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.532 -2.821 1.070 1.00 0.00 H new ATOM 239 N TRP A 30 17.410 -0.632 1.472 1.00 0.00 N ATOM 240 CA TRP A 30 16.116 -0.026 1.108 1.00 0.00 C ATOM 241 C TRP A 30 16.281 1.458 0.787 1.00 0.00 C ATOM 242 O TRP A 30 16.334 2.339 1.643 1.00 0.00 O ATOM 243 CB TRP A 30 15.105 -0.229 2.232 1.00 0.00 C ATOM 244 CG TRP A 30 14.675 -1.689 2.415 1.00 0.00 C ATOM 245 CD1 TRP A 30 15.396 -2.665 2.971 1.00 0.00 C ATOM 246 CD2 TRP A 30 13.412 -2.210 2.158 1.00 0.00 C ATOM 247 NE1 TRP A 30 14.658 -3.764 3.084 1.00 0.00 N ATOM 248 CE2 TRP A 30 13.442 -3.536 2.597 1.00 0.00 C ATOM 249 CE3 TRP A 30 12.248 -1.672 1.621 1.00 0.00 C ATOM 250 CZ2 TRP A 30 12.311 -4.335 2.506 1.00 0.00 C ATOM 251 CZ3 TRP A 30 11.122 -2.480 1.529 1.00 0.00 C ATOM 252 CH2 TRP A 30 11.147 -3.797 1.969 1.00 0.00 C ATOM 0 H TRP A 30 17.578 -0.632 2.478 1.00 0.00 H new ATOM 0 HA TRP A 30 15.742 -0.521 0.212 1.00 0.00 H new ATOM 0 HB2 TRP A 30 15.535 0.134 3.166 1.00 0.00 H new ATOM 0 HB3 TRP A 30 14.223 0.378 2.030 1.00 0.00 H new ATOM 0 HD1 TRP A 30 16.426 -2.575 3.283 1.00 0.00 H new ATOM 0 HE1 TRP A 30 14.976 -4.647 3.483 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.220 -0.647 1.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 12.335 -5.359 2.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.212 -2.078 1.108 1.00 0.00 H new ATOM 0 HH2 TRP A 30 10.258 -4.406 1.894 1.00 0.00 H new ATOM 255 N GLU A 31 16.396 1.685 -0.523 1.00 0.00 N ATOM 256 CA GLU A 31 16.611 3.006 -1.125 1.00 0.00 C ATOM 257 C GLU A 31 15.315 3.822 -1.089 1.00 0.00 C ATOM 258 O GLU A 31 14.267 3.363 -1.528 1.00 0.00 O ATOM 259 CB GLU A 31 17.013 2.857 -2.600 1.00 0.00 C ATOM 260 CG GLU A 31 18.342 2.145 -2.832 1.00 0.00 C ATOM 261 CD GLU A 31 18.600 2.082 -4.344 1.00 0.00 C ATOM 262 OE1 GLU A 31 19.089 3.095 -4.885 1.00 0.00 O ATOM 263 OE2 GLU A 31 18.235 1.050 -4.951 1.00 0.00 O ATOM 0 H GLU A 31 16.341 0.937 -1.214 1.00 0.00 H new ATOM 0 HA GLU A 31 17.397 3.506 -0.559 1.00 0.00 H new ATOM 0 HB2 GLU A 31 16.228 2.310 -3.123 1.00 0.00 H new ATOM 0 HB3 GLU A 31 17.065 3.848 -3.050 1.00 0.00 H new ATOM 0 HG2 GLU A 31 19.150 2.678 -2.331 1.00 0.00 H new ATOM 0 HG3 GLU A 31 18.313 1.140 -2.410 1.00 0.00 H new ATOM 265 N LYS A 32 15.486 5.072 -0.658 1.00 0.00 N ATOM 266 CA LYS A 32 14.386 6.048 -0.514 1.00 0.00 C ATOM 267 C LYS A 32 13.869 6.592 -1.852 1.00 0.00 C ATOM 268 O LYS A 32 14.122 7.720 -2.263 1.00 0.00 O ATOM 269 CB LYS A 32 14.829 7.142 0.458 1.00 0.00 C ATOM 270 CG LYS A 32 14.834 6.649 1.897 1.00 0.00 C ATOM 271 CD LYS A 32 15.228 7.752 2.881 1.00 0.00 C ATOM 272 CE LYS A 32 15.154 7.287 4.334 1.00 0.00 C ATOM 273 NZ LYS A 32 13.765 7.063 4.755 1.00 0.00 N ATOM 0 H LYS A 32 16.397 5.447 -0.395 1.00 0.00 H new ATOM 0 HA LYS A 32 13.517 5.538 -0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 32 15.827 7.486 0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.162 7.999 0.370 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.844 6.271 2.154 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.528 5.814 1.992 1.00 0.00 H new ATOM 0 HD2 LYS A 32 16.241 8.087 2.660 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.571 8.611 2.743 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.725 6.366 4.452 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.616 8.033 4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.734 6.914 5.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.189 7.893 4.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.387 6.223 4.272 1.00 0.00 H new ATOM 278 N CYS A 33 13.020 5.758 -2.435 1.00 0.00 N ATOM 279 CA CYS A 33 12.323 5.955 -3.709 1.00 0.00 C ATOM 280 C CYS A 33 11.503 7.248 -3.776 1.00 0.00 C ATOM 281 O CYS A 33 11.532 7.943 -4.796 1.00 0.00 O ATOM 282 CB CYS A 33 11.404 4.754 -3.948 1.00 0.00 C ATOM 283 SG CYS A 33 12.296 3.285 -4.569 1.00 0.00 S ATOM 0 H CYS A 33 12.780 4.864 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 33 13.086 6.042 -4.483 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.899 4.499 -3.016 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.631 5.032 -4.664 1.00 0.00 H new ATOM 285 N ALA A 34 10.659 7.406 -2.765 1.00 0.00 N ATOM 286 CA ALA A 34 10.006 8.673 -2.412 1.00 0.00 C ATOM 287 C ALA A 34 10.348 8.950 -0.947 1.00 0.00 C ATOM 288 O ALA A 34 9.768 8.377 -0.028 1.00 0.00 O ATOM 289 CB ALA A 34 8.503 8.620 -2.661 1.00 0.00 C ATOM 0 H ALA A 34 10.398 6.638 -2.146 1.00 0.00 H new ATOM 0 HA ALA A 34 10.367 9.487 -3.041 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.055 9.575 -2.388 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.316 8.420 -3.716 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.062 7.827 -2.057 1.00 0.00 H new ATOM 291 N SER A 35 11.511 9.572 -0.835 1.00 0.00 N ATOM 292 CA SER A 35 12.173 9.952 0.423 1.00 0.00 C ATOM 293 C SER A 35 11.229 10.634 1.420 1.00 0.00 C ATOM 294 O SER A 35 11.142 10.222 2.579 1.00 0.00 O ATOM 295 CB SER A 35 13.376 10.850 0.115 1.00 0.00 C ATOM 296 OG SER A 35 12.938 11.924 -0.720 1.00 0.00 O ATOM 0 H SER A 35 12.054 9.843 -1.655 1.00 0.00 H new ATOM 0 HA SER A 35 12.507 9.033 0.905 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.805 11.239 1.039 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.158 10.278 -0.383 1.00 0.00 H new ATOM 0 HG SER A 35 13.697 12.509 -0.925 1.00 0.00 H new ATOM 299 N TYR A 36 10.574 11.674 0.925 1.00 0.00 N ATOM 300 CA TYR A 36 9.391 12.259 1.582 1.00 0.00 C ATOM 301 C TYR A 36 8.153 11.948 0.742 1.00 0.00 C ATOM 302 O TYR A 36 8.128 12.129 -0.475 1.00 0.00 O ATOM 303 CB TYR A 36 9.539 13.763 1.832 1.00 0.00 C ATOM 304 CG TYR A 36 8.373 14.281 2.670 1.00 0.00 C ATOM 305 CD1 TYR A 36 8.258 13.833 3.975 1.00 0.00 C ATOM 306 CD2 TYR A 36 7.318 14.891 2.003 1.00 0.00 C ATOM 307 CE1 TYR A 36 7.023 13.919 4.620 1.00 0.00 C ATOM 308 CE2 TYR A 36 6.082 14.978 2.638 1.00 0.00 C ATOM 309 CZ TYR A 36 5.947 14.458 3.920 1.00 0.00 C ATOM 310 OH TYR A 36 4.691 14.292 4.422 1.00 0.00 O ATOM 0 H TYR A 36 10.839 12.143 0.059 1.00 0.00 H new ATOM 0 HA TYR A 36 9.286 11.807 2.568 1.00 0.00 H new ATOM 0 HB2 TYR A 36 10.480 13.962 2.345 1.00 0.00 H new ATOM 0 HB3 TYR A 36 9.576 14.294 0.881 1.00 0.00 H new ATOM 0 HD1 TYR A 36 9.114 13.421 4.488 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.454 15.291 1.009 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.905 13.576 5.637 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.242 15.442 2.143 1.00 0.00 H new ATOM 0 HH TYR A 36 4.042 14.722 3.827 1.00 0.00 H new ATOM 313 N TYR A 37 7.253 11.246 1.427 1.00 0.00 N ATOM 314 CA TYR A 37 5.934 10.844 0.906 1.00 0.00 C ATOM 315 C TYR A 37 4.827 11.388 1.820 1.00 0.00 C ATOM 316 O TYR A 37 4.361 12.498 1.620 1.00 0.00 O ATOM 317 CB TYR A 37 5.960 9.325 0.755 1.00 0.00 C ATOM 318 CG TYR A 37 4.712 8.737 0.081 1.00 0.00 C ATOM 319 CD1 TYR A 37 4.437 9.056 -1.244 1.00 0.00 C ATOM 320 CD2 TYR A 37 3.964 7.812 0.790 1.00 0.00 C ATOM 321 CE1 TYR A 37 3.367 8.430 -1.874 1.00 0.00 C ATOM 322 CE2 TYR A 37 2.895 7.186 0.160 1.00 0.00 C ATOM 323 CZ TYR A 37 2.619 7.503 -1.155 1.00 0.00 C ATOM 324 OH TYR A 37 1.603 6.857 -1.788 1.00 0.00 O ATOM 0 H TYR A 37 7.418 10.930 2.383 1.00 0.00 H new ATOM 0 HA TYR A 37 5.714 11.268 -0.074 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.839 9.044 0.175 1.00 0.00 H new ATOM 0 HB3 TYR A 37 6.072 8.875 1.741 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.043 9.776 -1.774 1.00 0.00 H new ATOM 0 HD2 TYR A 37 4.208 7.581 1.816 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.122 8.659 -2.901 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.291 6.464 0.690 1.00 0.00 H new ATOM 0 HH TYR A 37 1.169 6.239 -1.164 1.00 0.00 H new ATOM 327 N THR A 38 4.506 10.653 2.884 1.00 0.00 N ATOM 328 CA THR A 38 3.460 11.028 3.840 1.00 0.00 C ATOM 329 C THR A 38 3.867 10.835 5.308 1.00 0.00 C ATOM 330 O THR A 38 3.795 9.742 5.866 1.00 0.00 O ATOM 331 CB THR A 38 2.138 10.293 3.578 1.00 0.00 C ATOM 332 OG1 THR A 38 2.375 8.886 3.465 1.00 0.00 O ATOM 333 CG2 THR A 38 1.398 10.828 2.350 1.00 0.00 C ATOM 0 H THR A 38 4.968 9.772 3.110 1.00 0.00 H new ATOM 0 HA THR A 38 3.314 12.096 3.675 1.00 0.00 H new ATOM 0 HB THR A 38 1.486 10.479 4.431 1.00 0.00 H new ATOM 0 HG1 THR A 38 2.851 8.701 2.629 1.00 0.00 H new ATOM 0 HG21 THR A 38 0.471 10.272 2.213 1.00 0.00 H new ATOM 0 HG22 THR A 38 1.170 11.884 2.494 1.00 0.00 H new ATOM 0 HG23 THR A 38 2.026 10.710 1.467 1.00 0.00 H new ATOM 336 N ILE A 39 4.258 11.959 5.900 1.00 0.00 N ATOM 337 CA ILE A 39 4.713 12.168 7.282 1.00 0.00 C ATOM 338 C ILE A 39 5.826 11.178 7.653 1.00 0.00 C ATOM 339 O ILE A 39 6.947 11.345 7.182 1.00 0.00 O ATOM 340 CB ILE A 39 3.566 12.268 8.284 1.00 0.00 C ATOM 341 CG1 ILE A 39 2.499 13.282 7.887 1.00 0.00 C ATOM 342 CG2 ILE A 39 4.069 12.687 9.671 1.00 0.00 C ATOM 343 CD1 ILE A 39 1.339 12.664 7.096 1.00 0.00 C ATOM 0 H ILE A 39 4.267 12.835 5.378 1.00 0.00 H new ATOM 0 HA ILE A 39 5.172 13.155 7.339 1.00 0.00 H new ATOM 0 HB ILE A 39 3.131 11.269 8.298 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.105 13.755 8.786 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.959 14.068 7.289 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.227 12.749 10.360 1.00 0.00 H new ATOM 0 HG22 ILE A 39 4.784 11.950 10.037 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.554 13.661 9.603 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.616 13.440 6.845 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.722 12.215 6.180 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.854 11.897 7.700 1.00 0.00 H new ATOM 345 N ILE A 40 5.474 10.102 8.346 1.00 0.00 N ATOM 346 CA ILE A 40 6.447 9.075 8.762 1.00 0.00 C ATOM 347 C ILE A 40 6.477 7.810 7.902 1.00 0.00 C ATOM 348 O ILE A 40 7.165 6.850 8.208 1.00 0.00 O ATOM 349 CB ILE A 40 6.302 8.739 10.247 1.00 0.00 C ATOM 350 CG1 ILE A 40 4.876 8.465 10.731 1.00 0.00 C ATOM 351 CG2 ILE A 40 6.976 9.826 11.096 1.00 0.00 C ATOM 352 CD1 ILE A 40 4.311 7.114 10.294 1.00 0.00 C ATOM 0 H ILE A 40 4.516 9.909 8.638 1.00 0.00 H new ATOM 0 HA ILE A 40 7.419 9.538 8.594 1.00 0.00 H new ATOM 0 HB ILE A 40 6.810 7.783 10.377 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.858 8.518 11.820 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.222 9.255 10.363 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.869 9.581 12.153 1.00 0.00 H new ATOM 0 HG22 ILE A 40 8.034 9.882 10.842 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.504 10.788 10.897 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.298 7.001 10.680 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.293 7.062 9.205 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.939 6.313 10.685 1.00 0.00 H new ATOM 354 N ALA A 41 5.704 7.852 6.815 1.00 0.00 N ATOM 355 CA ALA A 41 5.553 6.769 5.835 1.00 0.00 C ATOM 356 C ALA A 41 6.124 7.211 4.478 1.00 0.00 C ATOM 357 O ALA A 41 5.671 8.184 3.870 1.00 0.00 O ATOM 358 CB ALA A 41 4.082 6.398 5.714 1.00 0.00 C ATOM 0 H ALA A 41 5.144 8.672 6.582 1.00 0.00 H new ATOM 0 HA ALA A 41 6.107 5.890 6.167 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.968 5.594 4.987 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.710 6.066 6.683 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.513 7.268 5.385 1.00 0.00 H new ATOM 360 N ASP A 42 7.246 6.585 4.159 1.00 0.00 N ATOM 361 CA ASP A 42 8.058 6.876 2.969 1.00 0.00 C ATOM 362 C ASP A 42 8.357 5.614 2.161 1.00 0.00 C ATOM 363 O ASP A 42 8.555 4.534 2.711 1.00 0.00 O ATOM 364 CB ASP A 42 9.356 7.562 3.396 1.00 0.00 C ATOM 365 CG ASP A 42 9.086 8.899 4.105 1.00 0.00 C ATOM 366 OD1 ASP A 42 8.309 9.704 3.551 1.00 0.00 O ATOM 367 OD2 ASP A 42 9.602 9.032 5.242 1.00 0.00 O ATOM 0 H ASP A 42 7.635 5.837 4.733 1.00 0.00 H new ATOM 0 HA ASP A 42 7.488 7.542 2.321 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.914 6.903 4.062 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.982 7.734 2.520 1.00 0.00 H new ATOM 369 N CYS A 43 8.475 5.810 0.845 1.00 0.00 N ATOM 370 CA CYS A 43 8.592 4.714 -0.128 1.00 0.00 C ATOM 371 C CYS A 43 10.050 4.299 -0.322 1.00 0.00 C ATOM 372 O CYS A 43 10.901 5.130 -0.651 1.00 0.00 O ATOM 373 CB CYS A 43 8.020 5.137 -1.486 1.00 0.00 C ATOM 374 SG CYS A 43 6.336 5.859 -1.414 1.00 0.00 S ATOM 0 H CYS A 43 8.492 6.737 0.420 1.00 0.00 H new ATOM 0 HA CYS A 43 8.027 3.870 0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 43 8.694 5.864 -1.939 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.001 4.268 -2.144 1.00 0.00 H new ATOM 376 N CYS A 44 10.309 3.024 -0.037 1.00 0.00 N ATOM 377 CA CYS A 44 11.640 2.412 -0.131 1.00 0.00 C ATOM 378 C CYS A 44 11.627 1.042 -0.815 1.00 0.00 C ATOM 379 O CYS A 44 10.736 0.226 -0.615 1.00 0.00 O ATOM 380 CB CYS A 44 12.227 2.267 1.273 1.00 0.00 C ATOM 381 SG CYS A 44 12.578 3.900 2.031 1.00 0.00 S ATOM 0 H CYS A 44 9.588 2.372 0.272 1.00 0.00 H new ATOM 0 HA CYS A 44 12.251 3.071 -0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.530 1.715 1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.146 1.683 1.225 1.00 0.00 H new ATOM 383 N ARG A 45 12.645 0.836 -1.662 1.00 0.00 N ATOM 384 CA ARG A 45 12.851 -0.430 -2.370 1.00 0.00 C ATOM 385 C ARG A 45 14.268 -0.969 -2.138 1.00 0.00 C ATOM 386 O ARG A 45 15.263 -0.252 -2.253 1.00 0.00 O ATOM 387 CB ARG A 45 12.556 -0.238 -3.858 1.00 0.00 C ATOM 388 CG ARG A 45 12.690 -1.458 -4.771 1.00 0.00 C ATOM 389 CD ARG A 45 11.658 -2.560 -4.507 1.00 0.00 C ATOM 390 NE ARG A 45 12.235 -3.625 -3.681 1.00 0.00 N ATOM 391 CZ ARG A 45 11.775 -4.044 -2.493 1.00 0.00 C ATOM 392 NH1 ARG A 45 10.902 -3.326 -1.784 1.00 0.00 N ATOM 393 NH2 ARG A 45 12.328 -5.095 -1.878 1.00 0.00 N ATOM 0 H ARG A 45 13.348 1.544 -1.874 1.00 0.00 H new ATOM 0 HA ARG A 45 12.161 -1.176 -1.974 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.539 0.142 -3.952 1.00 0.00 H new ATOM 0 HB3 ARG A 45 13.222 0.538 -4.235 1.00 0.00 H new ATOM 0 HG2 ARG A 45 12.600 -1.133 -5.808 1.00 0.00 H new ATOM 0 HG3 ARG A 45 13.689 -1.877 -4.654 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.787 -2.137 -4.007 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.312 -2.975 -5.454 1.00 0.00 H new ATOM 0 HE ARG A 45 13.066 -4.092 -4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.566 -2.432 -2.143 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.570 -3.671 -0.883 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.109 -5.587 -2.312 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.969 -5.404 -0.975 1.00 0.00 H new ATOM 400 N LYS A 46 14.313 -2.245 -1.762 1.00 0.00 N ATOM 401 CA LYS A 46 15.550 -2.998 -1.534 1.00 0.00 C ATOM 402 C LYS A 46 16.189 -3.302 -2.894 1.00 0.00 C ATOM 403 O LYS A 46 15.561 -3.922 -3.756 1.00 0.00 O ATOM 404 CB LYS A 46 15.209 -4.280 -0.774 1.00 0.00 C ATOM 405 CG LYS A 46 16.413 -4.955 -0.108 1.00 0.00 C ATOM 406 CD LYS A 46 15.935 -6.257 0.528 1.00 0.00 C ATOM 407 CE LYS A 46 16.985 -6.937 1.406 1.00 0.00 C ATOM 408 NZ LYS A 46 17.146 -6.220 2.671 1.00 0.00 N ATOM 0 H LYS A 46 13.472 -2.800 -1.603 1.00 0.00 H new ATOM 0 HA LYS A 46 16.261 -2.426 -0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 46 14.467 -4.049 -0.009 1.00 0.00 H new ATOM 0 HB3 LYS A 46 14.747 -4.986 -1.464 1.00 0.00 H new ATOM 0 HG2 LYS A 46 17.192 -5.154 -0.843 1.00 0.00 H new ATOM 0 HG3 LYS A 46 16.847 -4.300 0.647 1.00 0.00 H new ATOM 0 HD2 LYS A 46 15.049 -6.053 1.129 1.00 0.00 H new ATOM 0 HD3 LYS A 46 15.633 -6.946 -0.261 1.00 0.00 H new ATOM 0 HE2 LYS A 46 16.690 -7.968 1.602 1.00 0.00 H new ATOM 0 HE3 LYS A 46 17.938 -6.973 0.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 17.826 -6.727 3.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 17.498 -5.260 2.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 16.228 -6.163 3.157 1.00 0.00 H new