USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 Set 1.1: A 5 LYS NZ :NH3+ -116:sc= -0.0142 (180deg=-0.187) USER MOD Set 1.2: A 8 SER OG : rot -140:sc= -0.944 USER MOD Single : A 1 ASP N :NH3+ 179:sc= -0.061 (180deg=-0.0616) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0137 USER MOD Single : A 13 ASN : amide:sc= -0.129 K(o=-0.13,f=-2.1!) USER MOD Single : A 20 TYR OH : rot 31:sc= 1.14 USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= 0.538 (180deg=-0.367!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 3.137 -6.279 11.406 1.00 1.00 N ATOM 2 CA ASP A 1 3.532 -7.329 10.430 1.00 1.00 C ATOM 3 C ASP A 1 2.601 -7.339 9.222 1.00 1.00 C ATOM 4 O ASP A 1 3.050 -7.433 8.080 1.00 1.00 O ATOM 5 CB ASP A 1 3.500 -8.687 11.135 1.00 1.00 C ATOM 6 CG ASP A 1 2.112 -9.053 11.625 1.00 1.00 C ATOM 7 OD1 ASP A 1 1.754 -8.649 12.751 1.00 1.00 O ATOM 8 OD2 ASP A 1 1.384 -9.745 10.883 1.00 1.00 O ATOM 0 H1 ASP A 1 3.778 -6.307 12.225 1.00 1.00 H new ATOM 0 H2 ASP A 1 3.195 -5.345 10.953 1.00 1.00 H new ATOM 0 H3 ASP A 1 2.162 -6.450 11.724 1.00 1.00 H new ATOM 0 HA ASP A 1 4.538 -7.119 10.066 1.00 1.00 H new ATOM 0 HB2 ASP A 1 3.855 -9.457 10.450 1.00 1.00 H new ATOM 0 HB3 ASP A 1 4.188 -8.670 11.980 1.00 1.00 H new ATOM 15 N ASP A 2 1.300 -7.243 9.483 1.00 1.00 N ATOM 16 CA ASP A 2 0.304 -7.241 8.419 1.00 1.00 C ATOM 17 C ASP A 2 0.575 -6.125 7.413 1.00 1.00 C ATOM 18 O ASP A 2 0.511 -6.342 6.203 1.00 1.00 O ATOM 19 CB ASP A 2 -1.098 -7.086 9.013 1.00 1.00 C ATOM 20 CG ASP A 2 -1.321 -5.719 9.631 1.00 1.00 C ATOM 21 OD1 ASP A 2 -0.399 -5.215 10.306 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.418 -5.152 9.438 1.00 1.00 O ATOM 0 H ASP A 2 0.912 -7.166 10.423 1.00 1.00 H new ATOM 0 HA ASP A 2 0.367 -8.193 7.893 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -1.840 -7.253 8.232 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -1.254 -7.853 9.771 1.00 1.00 H new ATOM 27 N CYS A 3 0.879 -4.933 7.931 1.00 1.00 N ATOM 28 CA CYS A 3 1.167 -3.757 7.103 1.00 1.00 C ATOM 29 C CYS A 3 0.208 -3.626 5.925 1.00 1.00 C ATOM 30 O CYS A 3 -0.716 -4.423 5.763 1.00 1.00 O ATOM 31 CB CYS A 3 2.608 -3.780 6.600 1.00 1.00 C ATOM 32 SG CYS A 3 3.097 -5.314 5.747 1.00 1.00 S ATOM 0 H CYS A 3 0.933 -4.755 8.934 1.00 1.00 H new ATOM 0 HA CYS A 3 1.026 -2.886 7.743 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.754 -2.941 5.920 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.276 -3.623 7.447 1.00 1.00 H new ATOM 37 N GLY A 4 0.418 -2.586 5.120 1.00 1.00 N ATOM 38 CA GLY A 4 -0.428 -2.333 3.990 1.00 1.00 C ATOM 39 C GLY A 4 -0.772 -3.575 3.190 1.00 1.00 C ATOM 40 O GLY A 4 -0.194 -4.642 3.396 1.00 1.00 O ATOM 0 H GLY A 4 1.173 -1.912 5.243 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.351 -1.869 4.336 1.00 1.00 H new ATOM 0 HA3 GLY A 4 0.064 -1.615 3.334 1.00 1.00 H new ATOM 44 N LYS A 5 -1.709 -3.423 2.264 1.00 1.00 N ATOM 45 CA LYS A 5 -2.137 -4.519 1.405 1.00 1.00 C ATOM 46 C LYS A 5 -2.349 -4.014 -0.018 1.00 1.00 C ATOM 47 O LYS A 5 -1.909 -2.923 -0.363 1.00 1.00 O ATOM 48 CB LYS A 5 -3.427 -5.149 1.936 1.00 1.00 C ATOM 49 CG LYS A 5 -3.448 -5.333 3.440 1.00 1.00 C ATOM 50 CD LYS A 5 -3.975 -6.705 3.832 1.00 1.00 C ATOM 51 CE LYS A 5 -5.468 -6.822 3.574 1.00 1.00 C ATOM 52 NZ LYS A 5 -6.261 -5.968 4.502 1.00 1.00 N ATOM 0 H LYS A 5 -2.192 -2.542 2.087 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.357 -5.281 1.401 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.271 -4.524 1.645 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.569 -6.119 1.459 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.441 -5.203 3.837 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -4.071 -4.561 3.892 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -3.446 -7.474 3.269 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -3.772 -6.886 4.887 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -5.682 -6.535 2.544 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -5.775 -7.862 3.686 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -6.856 -6.571 5.106 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -5.616 -5.411 5.098 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -6.866 -5.326 3.951 1.00 1.00 H new ATOM 66 N LEU A 6 -3.020 -4.808 -0.842 1.00 1.00 N ATOM 67 CA LEU A 6 -3.283 -4.421 -2.223 1.00 1.00 C ATOM 68 C LEU A 6 -4.312 -3.291 -2.298 1.00 1.00 C ATOM 69 O LEU A 6 -5.517 -3.544 -2.278 1.00 1.00 O ATOM 70 CB LEU A 6 -3.771 -5.630 -3.027 1.00 1.00 C ATOM 71 CG LEU A 6 -2.801 -6.125 -4.102 1.00 1.00 C ATOM 72 CD1 LEU A 6 -3.302 -7.425 -4.714 1.00 1.00 C ATOM 73 CD2 LEU A 6 -2.611 -5.065 -5.177 1.00 1.00 C ATOM 0 H LEU A 6 -3.391 -5.721 -0.580 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.350 -4.057 -2.653 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.974 -6.449 -2.337 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.717 -5.373 -3.503 1.00 1.00 H new ATOM 0 HG LEU A 6 -1.835 -6.316 -3.634 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.600 -7.762 -5.476 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.386 -8.184 -3.937 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.279 -7.261 -5.168 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -1.918 -5.434 -5.933 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.571 -4.842 -5.642 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.207 -4.158 -4.727 1.00 1.00 H new ATOM 85 N PHE A 7 -3.840 -2.044 -2.393 1.00 1.00 N ATOM 86 CA PHE A 7 -4.747 -0.886 -2.481 1.00 1.00 C ATOM 87 C PHE A 7 -5.433 -0.594 -1.145 1.00 1.00 C ATOM 88 O PHE A 7 -6.283 0.293 -1.063 1.00 1.00 O ATOM 89 CB PHE A 7 -5.811 -1.126 -3.557 1.00 1.00 C ATOM 90 CG PHE A 7 -5.260 -1.697 -4.832 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.555 -0.898 -5.717 1.00 1.00 C ATOM 92 CD2 PHE A 7 -5.448 -3.034 -5.146 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.048 -1.420 -6.892 1.00 1.00 C ATOM 94 CE2 PHE A 7 -4.942 -3.562 -6.319 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.241 -2.754 -7.193 1.00 1.00 C ATOM 0 H PHE A 7 -2.848 -1.808 -2.411 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.140 -0.021 -2.747 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.568 -1.804 -3.163 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.311 -0.183 -3.778 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.400 0.146 -5.486 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -5.996 -3.670 -4.467 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.502 -0.785 -7.574 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -5.095 -4.605 -6.552 1.00 1.00 H new ATOM 0 HZ PHE A 7 -3.845 -3.165 -8.110 1.00 1.00 H new ATOM 105 N SER A 8 -5.072 -1.337 -0.103 1.00 1.00 N ATOM 106 CA SER A 8 -5.670 -1.140 1.214 1.00 1.00 C ATOM 107 C SER A 8 -5.214 0.168 1.845 1.00 1.00 C ATOM 108 O SER A 8 -4.481 0.170 2.834 1.00 1.00 O ATOM 109 CB SER A 8 -5.334 -2.312 2.133 1.00 1.00 C ATOM 110 OG SER A 8 -6.168 -3.427 1.865 1.00 1.00 O ATOM 0 H SER A 8 -4.372 -2.078 -0.144 1.00 1.00 H new ATOM 0 HA SER A 8 -6.751 -1.090 1.081 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.290 -2.595 2.000 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.452 -2.008 3.173 1.00 1.00 H new ATOM 0 HG SER A 8 -6.425 -3.854 2.709 1.00 1.00 H new ATOM 116 N GLY A 9 -5.674 1.273 1.267 1.00 1.00 N ATOM 117 CA GLY A 9 -5.336 2.603 1.767 1.00 1.00 C ATOM 118 C GLY A 9 -3.974 2.680 2.435 1.00 1.00 C ATOM 119 O GLY A 9 -3.041 1.977 2.051 1.00 1.00 O ATOM 0 H GLY A 9 -6.284 1.274 0.449 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.364 3.310 0.938 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.098 2.917 2.480 1.00 1.00 H new ATOM 123 N CYS A 10 -3.869 3.538 3.441 1.00 1.00 N ATOM 124 CA CYS A 10 -2.628 3.712 4.178 1.00 1.00 C ATOM 125 C CYS A 10 -2.895 3.829 5.677 1.00 1.00 C ATOM 126 O CYS A 10 -3.148 4.918 6.191 1.00 1.00 O ATOM 127 CB CYS A 10 -1.875 4.947 3.677 1.00 1.00 C ATOM 128 SG CYS A 10 -0.881 4.651 2.179 1.00 1.00 S ATOM 0 H CYS A 10 -4.635 4.128 3.766 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.009 2.831 4.008 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.594 5.740 3.473 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.220 5.307 4.470 1.00 1.00 H new ATOM 133 N ASP A 11 -2.842 2.694 6.370 1.00 1.00 N ATOM 134 CA ASP A 11 -3.082 2.655 7.811 1.00 1.00 C ATOM 135 C ASP A 11 -1.936 3.319 8.581 1.00 1.00 C ATOM 136 O ASP A 11 -1.220 4.159 8.037 1.00 1.00 O ATOM 137 CB ASP A 11 -3.264 1.205 8.271 1.00 1.00 C ATOM 138 CG ASP A 11 -4.166 0.411 7.346 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.210 0.953 6.925 1.00 1.00 O ATOM 140 OD2 ASP A 11 -3.829 -0.753 7.042 1.00 1.00 O ATOM 0 H ASP A 11 -2.634 1.786 5.955 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.994 3.214 8.022 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.289 0.720 8.327 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -3.683 1.196 9.277 1.00 1.00 H new ATOM 145 N THR A 12 -1.774 2.940 9.851 1.00 1.00 N ATOM 146 CA THR A 12 -0.720 3.499 10.697 1.00 1.00 C ATOM 147 C THR A 12 0.659 3.270 10.075 1.00 1.00 C ATOM 148 O THR A 12 0.770 3.047 8.873 1.00 1.00 O ATOM 149 CB THR A 12 -0.782 2.875 12.094 1.00 1.00 C ATOM 150 OG1 THR A 12 -0.257 1.560 12.080 1.00 1.00 O ATOM 151 CG2 THR A 12 -2.186 2.803 12.656 1.00 1.00 C ATOM 0 H THR A 12 -2.361 2.247 10.315 1.00 1.00 H new ATOM 0 HA THR A 12 -0.880 4.574 10.780 1.00 1.00 H new ATOM 0 HB THR A 12 -0.187 3.531 12.729 1.00 1.00 H new ATOM 0 HG1 THR A 12 -0.304 1.179 12.982 1.00 1.00 H new ATOM 0 HG21 THR A 12 -2.158 2.351 13.647 1.00 1.00 H new ATOM 0 HG22 THR A 12 -2.601 3.808 12.727 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.810 2.198 11.999 1.00 1.00 H new ATOM 159 N ASN A 13 1.708 3.326 10.901 1.00 1.00 N ATOM 160 CA ASN A 13 3.080 3.127 10.428 1.00 1.00 C ATOM 161 C ASN A 13 3.152 1.996 9.408 1.00 1.00 C ATOM 162 O ASN A 13 3.865 2.088 8.409 1.00 1.00 O ATOM 163 CB ASN A 13 4.007 2.824 11.607 1.00 1.00 C ATOM 164 CG ASN A 13 5.441 3.237 11.336 1.00 1.00 C ATOM 165 OD1 ASN A 13 5.710 4.028 10.432 1.00 1.00 O ATOM 166 ND2 ASN A 13 6.369 2.702 12.120 1.00 1.00 N ATOM 0 H ASN A 13 1.632 3.508 11.902 1.00 1.00 H new ATOM 0 HA ASN A 13 3.405 4.047 9.942 1.00 1.00 H new ATOM 0 HB2 ASN A 13 3.644 3.343 12.494 1.00 1.00 H new ATOM 0 HB3 ASN A 13 3.974 1.757 11.826 1.00 1.00 H new ATOM 0 HD21 ASN A 13 7.351 2.942 11.985 1.00 1.00 H new ATOM 0 HD22 ASN A 13 6.100 2.050 12.857 1.00 1.00 H new ATOM 173 N ALA A 14 2.394 0.937 9.663 1.00 1.00 N ATOM 174 CA ALA A 14 2.342 -0.216 8.771 1.00 1.00 C ATOM 175 C ALA A 14 1.601 0.110 7.470 1.00 1.00 C ATOM 176 O ALA A 14 1.038 -0.783 6.824 1.00 1.00 O ATOM 177 CB ALA A 14 1.684 -1.390 9.479 1.00 1.00 C ATOM 0 H ALA A 14 1.801 0.852 10.489 1.00 1.00 H new ATOM 0 HA ALA A 14 3.365 -0.484 8.506 1.00 1.00 H new ATOM 0 HB1 ALA A 14 1.649 -2.247 8.807 1.00 1.00 H new ATOM 0 HB2 ALA A 14 2.261 -1.649 10.367 1.00 1.00 H new ATOM 0 HB3 ALA A 14 0.670 -1.117 9.772 1.00 1.00 H new ATOM 183 N ASP A 15 1.596 1.393 7.096 1.00 1.00 N ATOM 184 CA ASP A 15 0.915 1.855 5.892 1.00 1.00 C ATOM 185 C ASP A 15 1.071 0.868 4.746 1.00 1.00 C ATOM 186 O ASP A 15 0.082 0.339 4.241 1.00 1.00 O ATOM 187 CB ASP A 15 1.462 3.218 5.465 1.00 1.00 C ATOM 188 CG ASP A 15 1.544 4.207 6.611 1.00 1.00 C ATOM 189 OD1 ASP A 15 2.491 4.102 7.419 1.00 1.00 O ATOM 190 OD2 ASP A 15 0.662 5.086 6.700 1.00 1.00 O ATOM 0 H ASP A 15 2.063 2.134 7.619 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.145 1.941 6.129 1.00 1.00 H new ATOM 0 HB2 ASP A 15 2.454 3.087 5.034 1.00 1.00 H new ATOM 0 HB3 ASP A 15 0.826 3.630 4.681 1.00 1.00 H new ATOM 195 N CYS A 16 2.310 0.621 4.340 1.00 1.00 N ATOM 196 CA CYS A 16 2.573 -0.304 3.253 1.00 1.00 C ATOM 197 C CYS A 16 3.975 -0.892 3.343 1.00 1.00 C ATOM 198 O CYS A 16 4.970 -0.169 3.287 1.00 1.00 O ATOM 199 CB CYS A 16 2.397 0.399 1.907 1.00 1.00 C ATOM 200 SG CYS A 16 0.688 0.907 1.535 1.00 1.00 S ATOM 0 H CYS A 16 3.143 1.047 4.747 1.00 1.00 H new ATOM 0 HA CYS A 16 1.856 -1.121 3.336 1.00 1.00 H new ATOM 0 HB2 CYS A 16 3.037 1.281 1.886 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.745 -0.266 1.116 1.00 1.00 H new ATOM 205 N CYS A 17 4.042 -2.211 3.471 1.00 1.00 N ATOM 206 CA CYS A 17 5.321 -2.911 3.557 1.00 1.00 C ATOM 207 C CYS A 17 6.199 -2.599 2.346 1.00 1.00 C ATOM 208 O CYS A 17 5.805 -1.844 1.457 1.00 1.00 O ATOM 209 CB CYS A 17 5.097 -4.420 3.659 1.00 1.00 C ATOM 210 SG CYS A 17 5.072 -5.051 5.367 1.00 1.00 S ATOM 0 H CYS A 17 3.225 -2.820 3.518 1.00 1.00 H new ATOM 0 HA CYS A 17 5.833 -2.564 4.455 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.152 -4.670 3.176 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.884 -4.932 3.105 1.00 1.00 H new ATOM 215 N GLU A 18 7.395 -3.180 2.326 1.00 1.00 N ATOM 216 CA GLU A 18 8.342 -2.965 1.238 1.00 1.00 C ATOM 217 C GLU A 18 7.888 -3.632 -0.063 1.00 1.00 C ATOM 218 O GLU A 18 8.582 -4.496 -0.601 1.00 1.00 O ATOM 219 CB GLU A 18 9.723 -3.487 1.639 1.00 1.00 C ATOM 220 CG GLU A 18 9.781 -4.997 1.803 1.00 1.00 C ATOM 221 CD GLU A 18 10.619 -5.422 2.993 1.00 1.00 C ATOM 222 OE1 GLU A 18 10.342 -4.948 4.114 1.00 1.00 O ATOM 223 OE2 GLU A 18 11.552 -6.231 2.803 1.00 1.00 O ATOM 0 H GLU A 18 7.732 -3.807 3.056 1.00 1.00 H new ATOM 0 HA GLU A 18 8.392 -1.892 1.054 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.449 -3.184 0.885 1.00 1.00 H new ATOM 0 HB3 GLU A 18 10.021 -3.017 2.576 1.00 1.00 H new ATOM 0 HG2 GLU A 18 8.769 -5.385 1.918 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.192 -5.442 0.897 1.00 1.00 H new ATOM 230 N GLY A 19 6.731 -3.221 -0.576 1.00 1.00 N ATOM 231 CA GLY A 19 6.228 -3.783 -1.814 1.00 1.00 C ATOM 232 C GLY A 19 5.387 -2.783 -2.577 1.00 1.00 C ATOM 233 O GLY A 19 5.775 -2.314 -3.647 1.00 1.00 O ATOM 0 H GLY A 19 6.134 -2.509 -0.155 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.064 -4.105 -2.435 1.00 1.00 H new ATOM 0 HA3 GLY A 19 5.633 -4.670 -1.597 1.00 1.00 H new ATOM 237 N TYR A 20 4.238 -2.450 -2.009 1.00 1.00 N ATOM 238 CA TYR A 20 3.328 -1.493 -2.608 1.00 1.00 C ATOM 239 C TYR A 20 3.611 -0.087 -2.084 1.00 1.00 C ATOM 240 O TYR A 20 4.330 0.081 -1.099 1.00 1.00 O ATOM 241 CB TYR A 20 1.871 -1.896 -2.344 1.00 1.00 C ATOM 242 CG TYR A 20 1.670 -2.939 -1.260 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.110 -2.734 0.041 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.034 -4.138 -1.553 1.00 1.00 C ATOM 245 CE1 TYR A 20 1.923 -3.694 1.017 1.00 1.00 C ATOM 246 CE2 TYR A 20 0.842 -5.103 -0.584 1.00 1.00 C ATOM 247 CZ TYR A 20 1.288 -4.876 0.700 1.00 1.00 C ATOM 248 OH TYR A 20 1.101 -5.837 1.668 1.00 1.00 O ATOM 0 H TYR A 20 3.913 -2.836 -1.122 1.00 1.00 H new ATOM 0 HA TYR A 20 3.487 -1.491 -3.686 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.308 -1.003 -2.074 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.443 -2.274 -3.272 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.607 -1.809 0.294 1.00 1.00 H new ATOM 0 HD2 TYR A 20 0.683 -4.319 -2.558 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.273 -3.519 2.024 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.345 -6.030 -0.831 1.00 1.00 H new ATOM 0 HH TYR A 20 0.997 -5.405 2.542 1.00 1.00 H new ATOM 258 N VAL A 21 3.060 0.923 -2.753 1.00 1.00 N ATOM 259 CA VAL A 21 3.280 2.311 -2.351 1.00 1.00 C ATOM 260 C VAL A 21 2.187 2.796 -1.408 1.00 1.00 C ATOM 261 O VAL A 21 1.267 2.052 -1.079 1.00 1.00 O ATOM 262 CB VAL A 21 3.341 3.248 -3.572 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.663 3.083 -4.306 1.00 1.00 C ATOM 264 CG2 VAL A 21 2.167 2.990 -4.505 1.00 1.00 C ATOM 0 H VAL A 21 2.461 0.808 -3.571 1.00 1.00 H new ATOM 0 HA VAL A 21 4.238 2.337 -1.832 1.00 1.00 H new ATOM 0 HB VAL A 21 3.274 4.277 -3.220 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.688 3.753 -5.166 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.486 3.325 -3.633 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.764 2.052 -4.646 1.00 1.00 H new ATOM 0 HG21 VAL A 21 2.228 3.662 -5.361 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.198 1.957 -4.851 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.233 3.166 -3.972 1.00 1.00 H new ATOM 274 N CYS A 22 2.293 4.050 -0.974 1.00 1.00 N ATOM 275 CA CYS A 22 1.306 4.626 -0.068 1.00 1.00 C ATOM 276 C CYS A 22 0.542 5.759 -0.741 1.00 1.00 C ATOM 277 O CYS A 22 0.082 6.695 -0.087 1.00 1.00 O ATOM 278 CB CYS A 22 1.978 5.122 1.216 1.00 1.00 C ATOM 279 SG CYS A 22 0.824 5.706 2.507 1.00 1.00 S ATOM 0 H CYS A 22 3.049 4.683 -1.234 1.00 1.00 H new ATOM 0 HA CYS A 22 0.593 3.844 0.193 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.584 4.315 1.628 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.659 5.934 0.963 1.00 1.00 H new ATOM 284 N ARG A 23 0.398 5.653 -2.053 1.00 1.00 N ATOM 285 CA ARG A 23 -0.327 6.651 -2.828 1.00 1.00 C ATOM 286 C ARG A 23 -1.822 6.558 -2.516 1.00 1.00 C ATOM 287 O ARG A 23 -2.197 6.141 -1.421 1.00 1.00 O ATOM 288 CB ARG A 23 -0.058 6.445 -4.319 1.00 1.00 C ATOM 289 CG ARG A 23 1.364 6.793 -4.718 1.00 1.00 C ATOM 290 CD ARG A 23 1.552 6.715 -6.222 1.00 1.00 C ATOM 291 NE ARG A 23 2.837 7.267 -6.644 1.00 1.00 N ATOM 292 CZ ARG A 23 3.111 7.636 -7.893 1.00 1.00 C ATOM 293 NH1 ARG A 23 2.194 7.514 -8.845 1.00 1.00 N ATOM 294 NH2 ARG A 23 4.305 8.130 -8.191 1.00 1.00 N ATOM 0 H ARG A 23 0.775 4.883 -2.606 1.00 1.00 H new ATOM 0 HA ARG A 23 0.017 7.649 -2.557 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.258 5.405 -4.579 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -0.752 7.057 -4.896 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.605 7.798 -4.371 1.00 1.00 H new ATOM 0 HG3 ARG A 23 2.058 6.111 -4.227 1.00 1.00 H new ATOM 0 HD2 ARG A 23 1.482 5.676 -6.542 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.745 7.256 -6.716 1.00 1.00 H new ATOM 0 HE ARG A 23 3.567 7.376 -5.940 1.00 1.00 H new ATOM 0 HH11 ARG A 23 1.274 7.136 -8.621 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.410 7.799 -9.800 1.00 1.00 H new ATOM 0 HH21 ARG A 23 5.013 8.227 -7.463 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.515 8.413 -9.148 1.00 1.00 H new ATOM 308 N LEU A 24 -2.679 6.927 -3.471 1.00 1.00 N ATOM 309 CA LEU A 24 -4.123 6.851 -3.260 1.00 1.00 C ATOM 310 C LEU A 24 -4.502 5.486 -2.688 1.00 1.00 C ATOM 311 O LEU A 24 -5.477 5.354 -1.949 1.00 1.00 O ATOM 312 CB LEU A 24 -4.868 7.097 -4.574 1.00 1.00 C ATOM 313 CG LEU A 24 -4.509 8.401 -5.288 1.00 1.00 C ATOM 314 CD1 LEU A 24 -4.528 8.207 -6.797 1.00 1.00 C ATOM 315 CD2 LEU A 24 -5.466 9.511 -4.880 1.00 1.00 C ATOM 0 H LEU A 24 -2.401 7.277 -4.388 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.410 7.623 -2.547 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -4.668 6.264 -5.249 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -5.939 7.094 -4.373 1.00 1.00 H new ATOM 0 HG LEU A 24 -3.500 8.689 -4.992 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.270 9.145 -7.288 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.804 7.441 -7.075 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -5.524 7.895 -7.111 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.197 10.432 -5.397 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.485 9.230 -5.147 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.403 9.668 -3.803 1.00 1.00 H new ATOM 327 N TRP A 25 -3.703 4.478 -3.029 1.00 1.00 N ATOM 328 CA TRP A 25 -3.917 3.118 -2.550 1.00 1.00 C ATOM 329 C TRP A 25 -2.591 2.462 -2.221 1.00 1.00 C ATOM 330 O TRP A 25 -1.527 2.951 -2.599 1.00 1.00 O ATOM 331 CB TRP A 25 -4.618 2.243 -3.604 1.00 1.00 C ATOM 332 CG TRP A 25 -4.919 2.941 -4.896 1.00 1.00 C ATOM 333 CD1 TRP A 25 -4.277 2.747 -6.084 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.924 3.931 -5.140 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.810 3.555 -7.051 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.827 4.294 -6.499 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.894 4.548 -4.345 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.664 5.245 -7.077 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.725 5.491 -4.921 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.605 5.832 -6.275 1.00 1.00 C ATOM 0 H TRP A 25 -2.894 4.581 -3.642 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.547 3.194 -1.664 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -3.991 1.376 -3.812 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.551 1.868 -3.183 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.463 2.054 -6.239 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -4.502 3.601 -8.022 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -6.993 4.293 -3.300 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -6.574 5.510 -8.120 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.480 5.973 -4.317 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -8.269 6.573 -6.694 1.00 1.00 H new ATOM 351 N CYS A 26 -2.671 1.321 -1.560 1.00 1.00 N ATOM 352 CA CYS A 26 -1.496 0.552 -1.228 1.00 1.00 C ATOM 353 C CYS A 26 -1.206 -0.405 -2.376 1.00 1.00 C ATOM 354 O CYS A 26 -1.009 -1.605 -2.187 1.00 1.00 O ATOM 355 CB CYS A 26 -1.720 -0.203 0.071 1.00 1.00 C ATOM 356 SG CYS A 26 -0.193 -0.794 0.864 1.00 1.00 S ATOM 0 H CYS A 26 -3.548 0.908 -1.242 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.639 1.210 -1.085 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.250 0.446 0.768 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.368 -1.057 -0.126 1.00 1.00 H new ATOM 361 N LYS A 27 -1.237 0.155 -3.575 1.00 1.00 N ATOM 362 CA LYS A 27 -1.009 -0.585 -4.810 1.00 1.00 C ATOM 363 C LYS A 27 0.455 -0.953 -4.986 1.00 1.00 C ATOM 364 O LYS A 27 1.333 -0.366 -4.356 1.00 1.00 O ATOM 365 CB LYS A 27 -1.492 0.229 -6.012 1.00 1.00 C ATOM 366 CG LYS A 27 -0.621 1.437 -6.335 1.00 1.00 C ATOM 367 CD LYS A 27 -1.028 2.655 -5.520 1.00 1.00 C ATOM 368 CE LYS A 27 -1.078 3.913 -6.376 1.00 1.00 C ATOM 369 NZ LYS A 27 -1.776 3.685 -7.672 1.00 1.00 N ATOM 0 H LYS A 27 -1.423 1.147 -3.722 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.580 -1.512 -4.747 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.531 -0.421 -6.886 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.510 0.569 -5.822 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.423 1.197 -6.135 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.697 1.668 -7.398 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -2.005 2.482 -5.070 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -0.322 2.799 -4.702 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -1.587 4.705 -5.826 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.063 4.260 -6.568 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.012 4.601 -8.105 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -1.155 3.149 -8.311 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.650 3.146 -7.506 1.00 1.00 H new ATOM 383 N LEU A 28 0.715 -1.898 -5.881 1.00 1.00 N ATOM 384 CA LEU A 28 2.078 -2.317 -6.173 1.00 1.00 C ATOM 385 C LEU A 28 2.946 -1.113 -6.499 1.00 1.00 C ATOM 386 O LEU A 28 2.449 -0.022 -6.771 1.00 1.00 O ATOM 387 CB LEU A 28 2.093 -3.306 -7.342 1.00 1.00 C ATOM 388 CG LEU A 28 2.062 -4.781 -6.941 1.00 1.00 C ATOM 389 CD1 LEU A 28 0.851 -5.072 -6.068 1.00 1.00 C ATOM 390 CD2 LEU A 28 2.055 -5.668 -8.177 1.00 1.00 C ATOM 0 H LEU A 28 -0.001 -2.388 -6.417 1.00 1.00 H new ATOM 0 HA LEU A 28 2.482 -2.811 -5.289 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.235 -3.101 -7.983 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.987 -3.126 -7.939 1.00 1.00 H new ATOM 0 HG LEU A 28 2.961 -5.000 -6.364 1.00 1.00 H new ATOM 0 HD11 LEU A 28 0.846 -6.127 -5.793 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.898 -4.462 -5.166 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -0.060 -4.837 -6.619 1.00 1.00 H new ATOM 0 HD21 LEU A 28 2.033 -6.715 -7.874 1.00 1.00 H new ATOM 0 HD22 LEU A 28 1.174 -5.446 -8.779 1.00 1.00 H new ATOM 0 HD23 LEU A 28 2.953 -5.480 -8.765 1.00 1.00 H new ATOM 402 N ASP A 29 4.245 -1.332 -6.451 1.00 1.00 N ATOM 403 CA ASP A 29 5.223 -0.283 -6.727 1.00 1.00 C ATOM 404 C ASP A 29 5.004 0.327 -8.110 1.00 1.00 C ATOM 405 O ASP A 29 5.741 0.037 -9.052 1.00 1.00 O ATOM 406 CB ASP A 29 6.643 -0.843 -6.624 1.00 1.00 C ATOM 407 CG ASP A 29 7.655 0.217 -6.235 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.245 1.248 -5.662 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.858 0.015 -6.504 1.00 1.00 O ATOM 0 H ASP A 29 4.657 -2.236 -6.221 1.00 1.00 H new ATOM 0 HA ASP A 29 5.091 0.502 -5.983 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.661 -1.647 -5.888 1.00 1.00 H new ATOM 0 HB3 ASP A 29 6.929 -1.281 -7.581 1.00 1.00 H new ATOM 414 N TRP A 30 3.986 1.173 -8.221 1.00 1.00 N ATOM 415 CA TRP A 30 3.665 1.827 -9.483 1.00 1.00 C ATOM 416 C TRP A 30 4.727 2.860 -9.847 1.00 1.00 C ATOM 417 O TRP A 30 5.653 2.511 -10.610 1.00 1.00 O ATOM 418 CB TRP A 30 2.288 2.493 -9.398 1.00 1.00 C ATOM 419 CG TRP A 30 1.294 1.923 -10.362 1.00 1.00 C ATOM 420 CD1 TRP A 30 1.060 2.343 -11.640 1.00 1.00 C ATOM 421 CD2 TRP A 30 0.400 0.828 -10.128 1.00 1.00 C ATOM 422 NE1 TRP A 30 0.077 1.576 -12.216 1.00 1.00 N ATOM 423 CE2 TRP A 30 -0.344 0.639 -11.309 1.00 1.00 C ATOM 424 CE3 TRP A 30 0.156 -0.013 -9.037 1.00 1.00 C ATOM 425 CZ2 TRP A 30 -1.313 -0.354 -11.428 1.00 1.00 C ATOM 426 CZ3 TRP A 30 -0.806 -0.998 -9.158 1.00 1.00 C ATOM 427 CH2 TRP A 30 -1.530 -1.161 -10.346 1.00 1.00 C ATOM 428 OXT TRP A 30 4.624 4.008 -9.367 1.00 1.00 O ATOM 0 H TRP A 30 3.367 1.422 -7.449 1.00 1.00 H new ATOM 0 HA TRP A 30 3.645 1.068 -10.265 1.00 1.00 H new ATOM 0 HB2 TRP A 30 1.903 2.387 -8.384 1.00 1.00 H new ATOM 0 HB3 TRP A 30 2.396 3.561 -9.587 1.00 1.00 H new ATOM 0 HD1 TRP A 30 1.573 3.159 -12.127 1.00 1.00 H new ATOM 0 HE1 TRP A 30 -0.281 1.686 -13.165 1.00 1.00 H new ATOM 0 HE3 TRP A 30 0.709 0.105 -8.117 1.00 1.00 H new ATOM 0 HZ2 TRP A 30 -1.873 -0.482 -12.342 1.00 1.00 H new ATOM 0 HZ3 TRP A 30 -1.003 -1.653 -8.322 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.275 -1.940 -10.409 1.00 1.00 H new TER 439 TRP A 30