USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 221 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 LEU N :NH3+ -100:sc= -0.166 (180deg=-0.677) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 151:sc= 0.00831 USER MOD Single : A 10 LYS NZ :NH3+ -156:sc= 0.244 (180deg=-0.482) USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= -0.197 (180deg=-0.883) USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00695) USER MOD Single : A 18 LYS NZ :NH3+ 138:sc= -3.27! (180deg=-6.01!) USER MOD Single : A 22 GLN :FLIP amide:sc= -1.39 F(o=-3.2!,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -17.577 1.351 4.555 1.00 0.00 N ATOM 2 CA LEU A 1 -16.746 1.209 3.325 1.00 0.00 C ATOM 3 C LEU A 1 -15.274 1.127 3.720 1.00 0.00 C ATOM 4 O LEU A 1 -14.594 2.147 3.833 1.00 0.00 O ATOM 5 CB LEU A 1 -16.982 2.423 2.412 1.00 0.00 C ATOM 6 CG LEU A 1 -17.995 2.076 1.309 1.00 0.00 C ATOM 7 CD1 LEU A 1 -17.393 1.043 0.343 1.00 0.00 C ATOM 8 CD2 LEU A 1 -19.276 1.511 1.940 1.00 0.00 C ATOM 0 H1 LEU A 1 -17.982 0.427 4.809 1.00 0.00 H new ATOM 0 H2 LEU A 1 -16.984 1.696 5.337 1.00 0.00 H new ATOM 0 H3 LEU A 1 -18.346 2.029 4.378 1.00 0.00 H new ATOM 0 HA LEU A 1 -17.023 0.301 2.790 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -17.350 3.263 3.001 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -16.040 2.737 1.963 1.00 0.00 H new ATOM 0 HG LEU A 1 -18.236 2.982 0.753 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -18.119 0.805 -0.434 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -16.493 1.454 -0.115 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -17.139 0.136 0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -19.991 1.266 1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -19.036 0.611 2.506 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -19.711 2.254 2.608 1.00 0.00 H new ATOM 22 N LEU A 2 -14.789 -0.094 3.927 1.00 0.00 N ATOM 23 CA LEU A 2 -13.394 -0.297 4.308 1.00 0.00 C ATOM 24 C LEU A 2 -12.502 -0.336 3.080 1.00 0.00 C ATOM 25 O LEU A 2 -11.544 0.421 2.962 1.00 0.00 O ATOM 26 CB LEU A 2 -13.240 -1.613 5.056 1.00 0.00 C ATOM 27 CG LEU A 2 -11.760 -1.810 5.395 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.592 -2.130 6.883 1.00 0.00 C ATOM 29 CD2 LEU A 2 -11.183 -2.951 4.562 1.00 0.00 C ATOM 0 H LEU A 2 -15.335 -0.951 3.839 1.00 0.00 H new ATOM 0 HA LEU A 2 -13.099 0.535 4.948 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.839 -1.603 5.967 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.602 -2.440 4.445 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.226 -0.887 5.167 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.534 -2.267 7.108 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.986 -1.307 7.479 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.136 -3.044 7.122 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.130 -3.085 4.809 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.726 -3.871 4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -11.280 -2.713 3.503 1.00 0.00 H new ATOM 41 N GLY A 3 -12.821 -1.243 2.183 1.00 0.00 N ATOM 42 CA GLY A 3 -12.044 -1.405 0.958 1.00 0.00 C ATOM 43 C GLY A 3 -11.539 -0.054 0.464 1.00 0.00 C ATOM 44 O GLY A 3 -10.427 0.052 -0.054 1.00 0.00 O ATOM 0 H GLY A 3 -13.611 -1.882 2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.200 -2.071 1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.659 -1.873 0.189 1.00 0.00 H new ATOM 48 N ASP A 4 -12.349 0.984 0.655 1.00 0.00 N ATOM 49 CA ASP A 4 -11.950 2.325 0.251 1.00 0.00 C ATOM 50 C ASP A 4 -10.703 2.727 1.032 1.00 0.00 C ATOM 51 O ASP A 4 -9.773 3.321 0.488 1.00 0.00 O ATOM 52 CB ASP A 4 -13.078 3.322 0.524 1.00 0.00 C ATOM 53 CG ASP A 4 -12.840 4.609 -0.261 1.00 0.00 C ATOM 54 OD1 ASP A 4 -12.825 4.542 -1.480 1.00 0.00 O ATOM 55 OD2 ASP A 4 -12.675 5.642 0.369 1.00 0.00 O ATOM 0 H ASP A 4 -13.274 0.923 1.082 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.736 2.331 -0.818 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -14.036 2.886 0.241 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.130 3.541 1.590 1.00 0.00 H new ATOM 60 N PHE A 5 -10.689 2.367 2.314 1.00 0.00 N ATOM 61 CA PHE A 5 -9.550 2.658 3.173 1.00 0.00 C ATOM 62 C PHE A 5 -8.305 2.026 2.580 1.00 0.00 C ATOM 63 O PHE A 5 -7.260 2.657 2.462 1.00 0.00 O ATOM 64 CB PHE A 5 -9.794 2.090 4.582 1.00 0.00 C ATOM 65 CG PHE A 5 -8.626 1.237 5.026 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.552 -0.111 4.652 1.00 0.00 C ATOM 67 CD2 PHE A 5 -7.618 1.798 5.817 1.00 0.00 C ATOM 68 CE1 PHE A 5 -7.469 -0.894 5.069 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.536 1.016 6.235 1.00 0.00 C ATOM 70 CZ PHE A 5 -6.461 -0.332 5.862 1.00 0.00 C ATOM 0 H PHE A 5 -11.453 1.875 2.777 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.418 3.738 3.244 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.943 2.907 5.288 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.707 1.495 4.586 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.330 -0.546 4.042 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.675 2.837 6.106 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.411 -1.933 4.779 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.759 1.452 6.845 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.627 -0.937 6.186 1.00 0.00 H new ATOM 80 N PHE A 6 -8.427 0.765 2.218 1.00 0.00 N ATOM 81 CA PHE A 6 -7.300 0.050 1.647 1.00 0.00 C ATOM 82 C PHE A 6 -6.697 0.847 0.496 1.00 0.00 C ATOM 83 O PHE A 6 -5.480 0.992 0.404 1.00 0.00 O ATOM 84 CB PHE A 6 -7.753 -1.327 1.149 1.00 0.00 C ATOM 85 CG PHE A 6 -7.388 -2.386 2.162 1.00 0.00 C ATOM 86 CD1 PHE A 6 -6.051 -2.567 2.536 1.00 0.00 C ATOM 87 CD2 PHE A 6 -8.386 -3.191 2.720 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.712 -3.555 3.467 1.00 0.00 C ATOM 89 CE2 PHE A 6 -8.049 -4.179 3.653 1.00 0.00 C ATOM 90 CZ PHE A 6 -6.711 -4.361 4.027 1.00 0.00 C ATOM 0 H PHE A 6 -9.283 0.218 2.307 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.541 -0.081 2.418 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.830 -1.327 0.982 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.282 -1.550 0.191 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.281 -1.944 2.106 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.417 -3.051 2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.680 -3.696 3.754 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.820 -4.800 4.084 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.450 -5.123 4.747 1.00 0.00 H new ATOM 100 N ARG A 7 -7.552 1.363 -0.380 1.00 0.00 N ATOM 101 CA ARG A 7 -7.080 2.139 -1.519 1.00 0.00 C ATOM 102 C ARG A 7 -6.178 3.283 -1.063 1.00 0.00 C ATOM 103 O ARG A 7 -5.069 3.445 -1.572 1.00 0.00 O ATOM 104 CB ARG A 7 -8.266 2.703 -2.305 1.00 0.00 C ATOM 105 CG ARG A 7 -9.133 1.551 -2.822 1.00 0.00 C ATOM 106 CD ARG A 7 -10.009 2.051 -3.974 1.00 0.00 C ATOM 107 NE ARG A 7 -10.415 3.432 -3.741 1.00 0.00 N ATOM 108 CZ ARG A 7 -10.894 4.182 -4.727 1.00 0.00 C ATOM 109 NH1 ARG A 7 -11.013 3.683 -5.927 1.00 0.00 N ATOM 110 NH2 ARG A 7 -11.247 5.418 -4.497 1.00 0.00 N ATOM 0 H ARG A 7 -8.565 1.259 -0.324 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.503 1.475 -2.163 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.858 3.360 -1.668 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.909 3.306 -3.140 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.502 0.730 -3.161 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.758 1.162 -2.018 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -9.461 1.980 -4.913 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.891 1.417 -4.071 1.00 0.00 H new ATOM 0 HE ARG A 7 -10.330 3.829 -2.805 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -10.738 2.717 -6.107 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -11.381 4.259 -6.685 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.155 5.809 -3.559 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.615 5.993 -5.255 1.00 0.00 H new ATOM 124 N LYS A 8 -6.653 4.074 -0.106 1.00 0.00 N ATOM 125 CA LYS A 8 -5.860 5.194 0.393 1.00 0.00 C ATOM 126 C LYS A 8 -4.679 4.680 1.214 1.00 0.00 C ATOM 127 O LYS A 8 -3.606 5.286 1.225 1.00 0.00 O ATOM 128 CB LYS A 8 -6.738 6.146 1.228 1.00 0.00 C ATOM 129 CG LYS A 8 -6.934 5.609 2.656 1.00 0.00 C ATOM 130 CD LYS A 8 -5.940 6.278 3.612 1.00 0.00 C ATOM 131 CE LYS A 8 -5.728 5.391 4.841 1.00 0.00 C ATOM 132 NZ LYS A 8 -5.081 6.187 5.921 1.00 0.00 N ATOM 0 H LYS A 8 -7.567 3.965 0.334 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.469 5.753 -0.457 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.275 7.132 1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.708 6.268 0.746 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.954 5.800 2.988 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.792 4.528 2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.990 6.446 3.105 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.316 7.255 3.917 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.683 4.997 5.187 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.105 4.535 4.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.936 5.585 6.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.162 6.543 5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.692 6.990 6.174 1.00 0.00 H new ATOM 146 N SER A 9 -4.879 3.554 1.893 1.00 0.00 N ATOM 147 CA SER A 9 -3.818 2.971 2.704 1.00 0.00 C ATOM 148 C SER A 9 -2.760 2.320 1.818 1.00 0.00 C ATOM 149 O SER A 9 -1.573 2.618 1.939 1.00 0.00 O ATOM 150 CB SER A 9 -4.401 1.927 3.657 1.00 0.00 C ATOM 151 OG SER A 9 -3.475 1.680 4.706 1.00 0.00 O ATOM 0 H SER A 9 -5.756 3.033 1.898 1.00 0.00 H new ATOM 0 HA SER A 9 -3.350 3.768 3.282 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.347 2.280 4.067 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.612 1.003 3.118 1.00 0.00 H new ATOM 0 HG SER A 9 -3.960 1.409 5.513 1.00 0.00 H new ATOM 157 N LYS A 10 -3.194 1.442 0.916 1.00 0.00 N ATOM 158 CA LYS A 10 -2.261 0.773 0.018 1.00 0.00 C ATOM 159 C LYS A 10 -1.387 1.808 -0.678 1.00 0.00 C ATOM 160 O LYS A 10 -0.192 1.591 -0.884 1.00 0.00 O ATOM 161 CB LYS A 10 -3.023 -0.065 -1.022 1.00 0.00 C ATOM 162 CG LYS A 10 -3.134 -1.520 -0.542 1.00 0.00 C ATOM 163 CD LYS A 10 -3.742 -2.392 -1.649 1.00 0.00 C ATOM 164 CE LYS A 10 -5.271 -2.318 -1.596 1.00 0.00 C ATOM 165 NZ LYS A 10 -5.776 -3.273 -0.569 1.00 0.00 N ATOM 0 H LYS A 10 -4.172 1.181 0.790 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.628 0.104 0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.018 0.352 -1.179 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.506 -0.028 -1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.149 -1.898 -0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.753 -1.570 0.354 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.387 -2.056 -2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.416 -3.425 -1.530 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.589 -1.304 -1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.692 -2.560 -2.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.758 -3.534 -0.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.183 -4.127 -0.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.740 -2.825 0.369 1.00 0.00 H new ATOM 179 N GLU A 11 -1.985 2.945 -1.022 1.00 0.00 N ATOM 180 CA GLU A 11 -1.241 4.011 -1.674 1.00 0.00 C ATOM 181 C GLU A 11 -0.168 4.535 -0.729 1.00 0.00 C ATOM 182 O GLU A 11 0.968 4.784 -1.136 1.00 0.00 O ATOM 183 CB GLU A 11 -2.185 5.150 -2.070 1.00 0.00 C ATOM 184 CG GLU A 11 -2.953 4.765 -3.337 1.00 0.00 C ATOM 185 CD GLU A 11 -4.033 5.802 -3.627 1.00 0.00 C ATOM 186 OE1 GLU A 11 -4.588 6.331 -2.679 1.00 0.00 O ATOM 187 OE2 GLU A 11 -4.288 6.051 -4.794 1.00 0.00 O ATOM 0 H GLU A 11 -2.972 3.148 -0.861 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.770 3.617 -2.575 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.883 5.356 -1.258 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.616 6.064 -2.241 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.267 4.696 -4.181 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.406 3.781 -3.213 1.00 0.00 H new ATOM 194 N LYS A 12 -0.533 4.689 0.542 1.00 0.00 N ATOM 195 CA LYS A 12 0.411 5.171 1.542 1.00 0.00 C ATOM 196 C LYS A 12 1.569 4.188 1.689 1.00 0.00 C ATOM 197 O LYS A 12 2.732 4.590 1.738 1.00 0.00 O ATOM 198 CB LYS A 12 -0.291 5.345 2.891 1.00 0.00 C ATOM 199 CG LYS A 12 0.654 6.047 3.869 1.00 0.00 C ATOM 200 CD LYS A 12 -0.096 6.368 5.163 1.00 0.00 C ATOM 201 CE LYS A 12 0.888 6.917 6.199 1.00 0.00 C ATOM 202 NZ LYS A 12 1.829 7.863 5.537 1.00 0.00 N ATOM 0 H LYS A 12 -1.467 4.489 0.899 1.00 0.00 H new ATOM 0 HA LYS A 12 0.800 6.135 1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.203 5.929 2.766 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.587 4.374 3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.512 5.410 4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.040 6.964 3.423 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.882 7.098 4.969 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.582 5.471 5.547 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.347 7.425 6.997 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.442 6.099 6.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.287 8.458 6.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.554 7.326 5.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.304 8.466 4.872 1.00 0.00 H new ATOM 216 N ILE A 13 1.245 2.898 1.745 1.00 0.00 N ATOM 217 CA ILE A 13 2.255 1.872 1.870 1.00 0.00 C ATOM 218 C ILE A 13 3.153 1.890 0.641 1.00 0.00 C ATOM 219 O ILE A 13 4.373 1.806 0.746 1.00 0.00 O ATOM 220 CB ILE A 13 1.567 0.509 1.984 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.080 0.273 3.421 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.541 -0.595 1.598 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.201 1.066 3.678 1.00 0.00 C ATOM 0 H ILE A 13 0.288 2.547 1.705 1.00 0.00 H new ATOM 0 HA ILE A 13 2.860 2.055 2.758 1.00 0.00 H new ATOM 0 HB ILE A 13 0.711 0.497 1.310 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.898 -0.790 3.582 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.852 0.575 4.129 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.046 -1.562 1.681 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.873 -0.444 0.571 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.402 -0.570 2.265 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.538 0.892 4.700 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.005 2.129 3.537 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -0.974 0.744 2.981 1.00 0.00 H new ATOM 235 N GLY A 14 2.530 1.993 -0.526 1.00 0.00 N ATOM 236 CA GLY A 14 3.273 2.007 -1.775 1.00 0.00 C ATOM 237 C GLY A 14 4.413 3.014 -1.717 1.00 0.00 C ATOM 238 O GLY A 14 5.537 2.716 -2.105 1.00 0.00 O ATOM 0 H GLY A 14 1.518 2.068 -0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.671 1.013 -1.977 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.604 2.256 -2.598 1.00 0.00 H new ATOM 242 N LYS A 15 4.119 4.209 -1.231 1.00 0.00 N ATOM 243 CA LYS A 15 5.141 5.240 -1.133 1.00 0.00 C ATOM 244 C LYS A 15 6.091 4.948 0.022 1.00 0.00 C ATOM 245 O LYS A 15 7.291 5.209 -0.070 1.00 0.00 O ATOM 246 CB LYS A 15 4.480 6.613 -0.939 1.00 0.00 C ATOM 247 CG LYS A 15 4.293 7.301 -2.297 1.00 0.00 C ATOM 248 CD LYS A 15 3.357 6.465 -3.171 1.00 0.00 C ATOM 249 CE LYS A 15 3.100 7.195 -4.492 1.00 0.00 C ATOM 250 NZ LYS A 15 4.279 7.032 -5.388 1.00 0.00 N ATOM 0 H LYS A 15 3.195 4.488 -0.902 1.00 0.00 H new ATOM 0 HA LYS A 15 5.718 5.247 -2.058 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.515 6.495 -0.446 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.096 7.234 -0.289 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.880 8.300 -2.156 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.257 7.421 -2.791 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.799 5.488 -3.364 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.415 6.291 -2.650 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.207 6.796 -4.973 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.915 8.253 -4.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.084 7.485 -6.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.111 7.478 -4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.466 6.020 -5.535 1.00 0.00 H new ATOM 264 N GLU A 16 5.552 4.407 1.104 1.00 0.00 N ATOM 265 CA GLU A 16 6.370 4.090 2.264 1.00 0.00 C ATOM 266 C GLU A 16 7.206 2.840 2.014 1.00 0.00 C ATOM 267 O GLU A 16 8.366 2.774 2.416 1.00 0.00 O ATOM 268 CB GLU A 16 5.481 3.876 3.490 1.00 0.00 C ATOM 269 CG GLU A 16 4.956 5.227 3.996 1.00 0.00 C ATOM 270 CD GLU A 16 5.935 5.832 4.998 1.00 0.00 C ATOM 271 OE1 GLU A 16 6.081 5.267 6.070 1.00 0.00 O ATOM 272 OE2 GLU A 16 6.522 6.853 4.680 1.00 0.00 O ATOM 0 H GLU A 16 4.562 4.180 1.203 1.00 0.00 H new ATOM 0 HA GLU A 16 7.043 4.928 2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.646 3.224 3.235 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.046 3.377 4.277 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.816 5.908 3.157 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.981 5.094 4.464 1.00 0.00 H new ATOM 279 N PHE A 17 6.609 1.841 1.373 1.00 0.00 N ATOM 280 CA PHE A 17 7.323 0.594 1.113 1.00 0.00 C ATOM 281 C PHE A 17 8.329 0.724 -0.035 1.00 0.00 C ATOM 282 O PHE A 17 9.378 0.085 0.000 1.00 0.00 O ATOM 283 CB PHE A 17 6.316 -0.533 0.827 1.00 0.00 C ATOM 284 CG PHE A 17 6.434 -1.032 -0.598 1.00 0.00 C ATOM 285 CD1 PHE A 17 6.099 -0.193 -1.663 1.00 0.00 C ATOM 286 CD2 PHE A 17 6.861 -2.339 -0.848 1.00 0.00 C ATOM 287 CE1 PHE A 17 6.191 -0.659 -2.979 1.00 0.00 C ATOM 288 CE2 PHE A 17 6.951 -2.809 -2.162 1.00 0.00 C ATOM 289 CZ PHE A 17 6.615 -1.969 -3.229 1.00 0.00 C ATOM 0 H PHE A 17 5.649 1.867 1.029 1.00 0.00 H new ATOM 0 HA PHE A 17 7.898 0.351 2.007 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.486 -1.359 1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 17 5.303 -0.172 1.005 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.768 0.817 -1.470 1.00 0.00 H new ATOM 0 HD2 PHE A 17 7.122 -2.987 -0.025 1.00 0.00 H new ATOM 0 HE1 PHE A 17 5.935 -0.008 -3.802 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.280 -3.820 -2.353 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.683 -2.331 -4.244 1.00 0.00 H new ATOM 299 N LYS A 18 8.025 1.527 -1.057 1.00 0.00 N ATOM 300 CA LYS A 18 8.961 1.655 -2.173 1.00 0.00 C ATOM 301 C LYS A 18 10.182 2.480 -1.784 1.00 0.00 C ATOM 302 O LYS A 18 11.267 2.283 -2.333 1.00 0.00 O ATOM 303 CB LYS A 18 8.279 2.253 -3.403 1.00 0.00 C ATOM 304 CG LYS A 18 7.928 3.718 -3.166 1.00 0.00 C ATOM 305 CD LYS A 18 6.860 4.129 -4.179 1.00 0.00 C ATOM 306 CE LYS A 18 7.407 3.947 -5.599 1.00 0.00 C ATOM 307 NZ LYS A 18 7.321 2.510 -5.987 1.00 0.00 N ATOM 0 H LYS A 18 7.171 2.079 -1.135 1.00 0.00 H new ATOM 0 HA LYS A 18 9.300 0.651 -2.427 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.937 2.167 -4.268 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.375 1.690 -3.633 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.561 3.860 -2.150 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.815 4.343 -3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.963 3.525 -4.043 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.572 5.168 -4.019 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.838 4.558 -6.300 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.442 4.286 -5.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.992 2.435 -6.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.260 2.071 -5.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.651 2.020 -5.360 1.00 0.00 H new ATOM 321 N ARG A 19 10.016 3.395 -0.833 1.00 0.00 N ATOM 322 CA ARG A 19 11.139 4.216 -0.395 1.00 0.00 C ATOM 323 C ARG A 19 12.015 3.429 0.579 1.00 0.00 C ATOM 324 O ARG A 19 13.238 3.568 0.583 1.00 0.00 O ATOM 325 CB ARG A 19 10.628 5.514 0.256 1.00 0.00 C ATOM 326 CG ARG A 19 10.501 5.345 1.776 1.00 0.00 C ATOM 327 CD ARG A 19 9.767 6.554 2.362 1.00 0.00 C ATOM 328 NE ARG A 19 10.143 7.768 1.647 1.00 0.00 N ATOM 329 CZ ARG A 19 9.427 8.881 1.760 1.00 0.00 C ATOM 330 NH1 ARG A 19 8.371 8.902 2.526 1.00 0.00 N ATOM 331 NH2 ARG A 19 9.779 9.955 1.107 1.00 0.00 N ATOM 0 H ARG A 19 9.133 3.584 -0.359 1.00 0.00 H new ATOM 0 HA ARG A 19 11.742 4.484 -1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.312 6.333 0.032 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.660 5.782 -0.167 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.958 4.429 2.007 1.00 0.00 H new ATOM 0 HG3 ARG A 19 11.489 5.252 2.227 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.690 6.402 2.294 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.008 6.657 3.420 1.00 0.00 H new ATOM 0 HE ARG A 19 10.970 7.762 1.050 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.096 8.064 3.038 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.821 9.757 2.613 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.605 9.940 0.509 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.228 10.809 1.195 1.00 0.00 H new ATOM 345 N ILE A 20 11.375 2.607 1.407 1.00 0.00 N ATOM 346 CA ILE A 20 12.087 1.805 2.387 1.00 0.00 C ATOM 347 C ILE A 20 12.800 0.622 1.726 1.00 0.00 C ATOM 348 O ILE A 20 13.915 0.270 2.109 1.00 0.00 O ATOM 349 CB ILE A 20 11.089 1.316 3.451 1.00 0.00 C ATOM 350 CG1 ILE A 20 11.761 1.328 4.819 1.00 0.00 C ATOM 351 CG2 ILE A 20 10.592 -0.101 3.136 1.00 0.00 C ATOM 352 CD1 ILE A 20 10.747 0.934 5.894 1.00 0.00 C ATOM 0 H ILE A 20 10.363 2.482 1.415 1.00 0.00 H new ATOM 0 HA ILE A 20 12.854 2.418 2.860 1.00 0.00 H new ATOM 0 HB ILE A 20 10.230 1.987 3.450 1.00 0.00 H new ATOM 0 HG12 ILE A 20 12.603 0.635 4.828 1.00 0.00 H new ATOM 0 HG13 ILE A 20 12.162 2.319 5.029 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.888 -0.419 3.905 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.095 -0.105 2.166 1.00 0.00 H new ATOM 0 HG23 ILE A 20 11.439 -0.787 3.113 1.00 0.00 H new ATOM 0 HD11 ILE A 20 11.230 0.943 6.871 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.920 1.644 5.891 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.367 -0.066 5.687 1.00 0.00 H new ATOM 364 N VAL A 21 12.149 0.009 0.741 1.00 0.00 N ATOM 365 CA VAL A 21 12.733 -1.138 0.046 1.00 0.00 C ATOM 366 C VAL A 21 13.382 -0.708 -1.269 1.00 0.00 C ATOM 367 O VAL A 21 13.088 -1.257 -2.330 1.00 0.00 O ATOM 368 CB VAL A 21 11.648 -2.190 -0.225 1.00 0.00 C ATOM 369 CG1 VAL A 21 10.739 -1.735 -1.379 1.00 0.00 C ATOM 370 CG2 VAL A 21 12.311 -3.523 -0.586 1.00 0.00 C ATOM 0 H VAL A 21 11.225 0.283 0.407 1.00 0.00 H new ATOM 0 HA VAL A 21 13.505 -1.569 0.683 1.00 0.00 H new ATOM 0 HB VAL A 21 11.041 -2.313 0.672 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.975 -2.491 -1.560 1.00 0.00 H new ATOM 0 HG12 VAL A 21 10.261 -0.791 -1.115 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.336 -1.600 -2.281 1.00 0.00 H new ATOM 0 HG21 VAL A 21 11.542 -4.271 -0.779 1.00 0.00 H new ATOM 0 HG22 VAL A 21 12.924 -3.395 -1.478 1.00 0.00 H new ATOM 0 HG23 VAL A 21 12.939 -3.853 0.242 1.00 0.00 H new ATOM 380 N GLN A 22 14.268 0.279 -1.192 1.00 0.00 N ATOM 381 CA GLN A 22 14.952 0.773 -2.382 1.00 0.00 C ATOM 382 C GLN A 22 15.999 -0.233 -2.855 1.00 0.00 C ATOM 383 O GLN A 22 17.173 -0.122 -2.506 1.00 0.00 O ATOM 384 CB GLN A 22 15.631 2.111 -2.076 1.00 0.00 C ATOM 385 CG GLN A 22 14.599 3.239 -2.136 1.00 0.00 C ATOM 386 CD GLN A 22 15.158 4.489 -1.464 1.00 0.00 C ATOM 387 OE1 GLN A 22 14.351 5.295 -0.828 1.00 0.00 O flip ATOM 388 NE2 GLN A 22 16.363 4.740 -1.520 1.00 0.00 N flip ATOM 0 H GLN A 22 14.528 0.750 -0.325 1.00 0.00 H new ATOM 0 HA GLN A 22 14.213 0.911 -3.172 1.00 0.00 H new ATOM 0 HB2 GLN A 22 16.091 2.079 -1.089 1.00 0.00 H new ATOM 0 HB3 GLN A 22 16.430 2.297 -2.794 1.00 0.00 H new ATOM 0 HG2 GLN A 22 14.344 3.456 -3.173 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.679 2.929 -1.640 1.00 0.00 H new ATOM 0 HE21 GLN A 22 16.993 4.110 -2.017 1.00 0.00 H new ATOM 0 HE22 GLN A 22 16.731 5.578 -1.069 1.00 0.00 H new ATOM 397 N ARG A 23 15.559 -1.207 -3.654 1.00 0.00 N ATOM 398 CA ARG A 23 16.451 -2.240 -4.188 1.00 0.00 C ATOM 399 C ARG A 23 17.798 -2.254 -3.468 1.00 0.00 C ATOM 400 O ARG A 23 18.810 -2.149 -4.142 1.00 0.00 O ATOM 401 CB ARG A 23 16.668 -2.001 -5.684 1.00 0.00 C ATOM 402 CG ARG A 23 15.353 -1.527 -6.321 1.00 0.00 C ATOM 403 CD ARG A 23 15.321 0.004 -6.372 1.00 0.00 C ATOM 404 NE ARG A 23 16.132 0.493 -7.480 1.00 0.00 N ATOM 405 CZ ARG A 23 15.989 1.733 -7.937 1.00 0.00 C ATOM 406 NH1 ARG A 23 15.105 2.528 -7.399 1.00 0.00 N ATOM 407 NH2 ARG A 23 16.729 2.154 -8.927 1.00 0.00 N ATOM 408 OXT ARG A 23 17.798 -2.370 -2.253 1.00 0.00 O ATOM 0 H ARG A 23 14.587 -1.303 -3.947 1.00 0.00 H new ATOM 0 HA ARG A 23 15.979 -3.209 -4.027 1.00 0.00 H new ATOM 0 HB2 ARG A 23 17.448 -1.254 -5.835 1.00 0.00 H new ATOM 0 HB3 ARG A 23 17.008 -2.918 -6.165 1.00 0.00 H new ATOM 0 HG2 ARG A 23 15.258 -1.935 -7.327 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.505 -1.898 -5.745 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.293 0.349 -6.485 1.00 0.00 H new ATOM 0 HD3 ARG A 23 15.693 0.413 -5.433 1.00 0.00 H new ATOM 0 HE ARG A 23 16.819 -0.125 -7.911 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.524 2.198 -6.628 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.995 3.480 -7.749 1.00 0.00 H new ATOM 0 HH21 ARG A 23 17.417 1.531 -9.350 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.619 3.106 -9.277 1.00 0.00 H new TER 422 ARG A 23