USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 346 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+ -122:sc= -4.33! (180deg=-6.89!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -158:sc= -0.0194 (180deg=-0.262) USER MOD Single : A 12 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.116) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.43) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.563 K(o=0.56,f=-0.23) USER MOD Single : A 35 THR OG1 : rot 111:sc= -0.555 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -23.540 4.433 5.370 1.00 0.00 N ATOM 2 CA LEU A 1 -22.649 3.240 5.305 1.00 0.00 C ATOM 3 C LEU A 1 -21.195 3.688 5.392 1.00 0.00 C ATOM 4 O LEU A 1 -20.308 3.068 4.804 1.00 0.00 O ATOM 5 CB LEU A 1 -22.890 2.497 3.988 1.00 0.00 C ATOM 6 CG LEU A 1 -24.143 1.626 4.109 1.00 0.00 C ATOM 7 CD1 LEU A 1 -25.343 2.501 4.471 1.00 0.00 C ATOM 8 CD2 LEU A 1 -24.406 0.926 2.774 1.00 0.00 C ATOM 0 H1 LEU A 1 -24.193 4.336 6.174 1.00 0.00 H new ATOM 0 H2 LEU A 1 -22.964 5.290 5.493 1.00 0.00 H new ATOM 0 H3 LEU A 1 -24.086 4.507 4.488 1.00 0.00 H new ATOM 0 HA LEU A 1 -22.867 2.572 6.138 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -23.009 3.211 3.173 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -22.027 1.877 3.746 1.00 0.00 H new ATOM 0 HG LEU A 1 -23.992 0.880 4.889 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -26.234 1.879 4.557 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -25.156 3.000 5.422 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -25.496 3.249 3.693 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -25.298 0.305 2.858 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -24.556 1.673 1.995 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -23.551 0.300 2.517 1.00 0.00 H new ATOM 22 N LEU A 2 -20.953 4.765 6.129 1.00 0.00 N ATOM 23 CA LEU A 2 -19.597 5.278 6.281 1.00 0.00 C ATOM 24 C LEU A 2 -18.803 4.376 7.214 1.00 0.00 C ATOM 25 O LEU A 2 -17.658 4.024 6.936 1.00 0.00 O ATOM 26 CB LEU A 2 -19.635 6.715 6.823 1.00 0.00 C ATOM 27 CG LEU A 2 -18.418 7.512 6.323 1.00 0.00 C ATOM 28 CD1 LEU A 2 -17.127 6.831 6.784 1.00 0.00 C ATOM 29 CD2 LEU A 2 -18.434 7.597 4.789 1.00 0.00 C ATOM 0 H LEU A 2 -21.669 5.295 6.626 1.00 0.00 H new ATOM 0 HA LEU A 2 -19.108 5.289 5.307 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -20.554 7.206 6.504 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -19.644 6.699 7.913 1.00 0.00 H new ATOM 0 HG LEU A 2 -18.464 8.520 6.736 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.268 7.400 6.427 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -17.107 6.788 7.873 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -17.085 5.819 6.381 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -17.568 8.163 4.447 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -18.399 6.592 4.369 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -19.346 8.096 4.462 1.00 0.00 H new ATOM 41 N GLY A 3 -19.426 3.981 8.307 1.00 0.00 N ATOM 42 CA GLY A 3 -18.772 3.092 9.254 1.00 0.00 C ATOM 43 C GLY A 3 -18.333 1.822 8.536 1.00 0.00 C ATOM 44 O GLY A 3 -17.275 1.262 8.822 1.00 0.00 O ATOM 0 H GLY A 3 -20.374 4.257 8.562 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -17.909 3.588 9.699 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -19.453 2.846 10.068 1.00 0.00 H new ATOM 48 N ASP A 4 -19.157 1.389 7.587 1.00 0.00 N ATOM 49 CA ASP A 4 -18.860 0.195 6.803 1.00 0.00 C ATOM 50 C ASP A 4 -17.750 0.488 5.801 1.00 0.00 C ATOM 51 O ASP A 4 -16.991 -0.399 5.414 1.00 0.00 O ATOM 52 CB ASP A 4 -20.115 -0.259 6.059 1.00 0.00 C ATOM 53 CG ASP A 4 -19.947 -1.697 5.576 1.00 0.00 C ATOM 54 OD1 ASP A 4 -19.155 -1.909 4.673 1.00 0.00 O ATOM 55 OD2 ASP A 4 -20.613 -2.564 6.116 1.00 0.00 O ATOM 0 H ASP A 4 -20.035 1.847 7.342 1.00 0.00 H new ATOM 0 HA ASP A 4 -18.531 -0.596 7.476 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -20.982 -0.187 6.715 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -20.302 0.399 5.210 1.00 0.00 H new ATOM 60 N PHE A 5 -17.668 1.748 5.391 1.00 0.00 N ATOM 61 CA PHE A 5 -16.655 2.178 4.435 1.00 0.00 C ATOM 62 C PHE A 5 -15.284 2.070 5.062 1.00 0.00 C ATOM 63 O PHE A 5 -14.356 1.495 4.491 1.00 0.00 O ATOM 64 CB PHE A 5 -16.904 3.633 4.060 1.00 0.00 C ATOM 65 CG PHE A 5 -15.925 4.067 3.000 1.00 0.00 C ATOM 66 CD1 PHE A 5 -14.679 4.583 3.375 1.00 0.00 C ATOM 67 CD2 PHE A 5 -16.262 3.962 1.648 1.00 0.00 C ATOM 68 CE1 PHE A 5 -13.769 4.994 2.396 1.00 0.00 C ATOM 69 CE2 PHE A 5 -15.353 4.374 0.667 1.00 0.00 C ATOM 70 CZ PHE A 5 -14.105 4.890 1.041 1.00 0.00 C ATOM 0 H PHE A 5 -18.292 2.491 5.706 1.00 0.00 H new ATOM 0 HA PHE A 5 -16.707 1.545 3.549 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -17.924 3.754 3.696 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -16.803 4.267 4.941 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -14.420 4.664 4.420 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -17.223 3.563 1.360 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -12.807 5.392 2.685 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -15.613 4.294 -0.378 1.00 0.00 H new ATOM 0 HZ PHE A 5 -13.403 5.207 0.284 1.00 0.00 H new ATOM 80 N PHE A 6 -15.179 2.633 6.249 1.00 0.00 N ATOM 81 CA PHE A 6 -13.930 2.616 6.990 1.00 0.00 C ATOM 82 C PHE A 6 -13.413 1.185 7.103 1.00 0.00 C ATOM 83 O PHE A 6 -12.223 0.927 6.919 1.00 0.00 O ATOM 84 CB PHE A 6 -14.160 3.194 8.391 1.00 0.00 C ATOM 85 CG PHE A 6 -13.993 4.701 8.377 1.00 0.00 C ATOM 86 CD1 PHE A 6 -12.787 5.275 7.949 1.00 0.00 C ATOM 87 CD2 PHE A 6 -15.044 5.523 8.802 1.00 0.00 C ATOM 88 CE1 PHE A 6 -12.635 6.666 7.948 1.00 0.00 C ATOM 89 CE2 PHE A 6 -14.890 6.914 8.802 1.00 0.00 C ATOM 90 CZ PHE A 6 -13.687 7.486 8.374 1.00 0.00 C ATOM 0 H PHE A 6 -15.945 3.110 6.724 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.191 3.221 6.464 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -15.161 2.936 8.738 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.455 2.750 9.094 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.975 4.643 7.620 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -15.974 5.083 9.130 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.706 7.107 7.619 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -15.701 7.547 9.133 1.00 0.00 H new ATOM 0 HZ PHE A 6 -13.570 8.560 8.372 1.00 0.00 H new ATOM 100 N ARG A 7 -14.317 0.258 7.404 1.00 0.00 N ATOM 101 CA ARG A 7 -13.947 -1.145 7.534 1.00 0.00 C ATOM 102 C ARG A 7 -13.497 -1.705 6.188 1.00 0.00 C ATOM 103 O ARG A 7 -12.572 -2.515 6.120 1.00 0.00 O ATOM 104 CB ARG A 7 -15.140 -1.953 8.050 1.00 0.00 C ATOM 105 CG ARG A 7 -15.501 -1.499 9.471 1.00 0.00 C ATOM 106 CD ARG A 7 -14.697 -2.310 10.491 1.00 0.00 C ATOM 107 NE ARG A 7 -15.258 -3.648 10.628 1.00 0.00 N ATOM 108 CZ ARG A 7 -14.562 -4.630 11.192 1.00 0.00 C ATOM 109 NH1 ARG A 7 -13.352 -4.406 11.628 1.00 0.00 N ATOM 110 NH2 ARG A 7 -15.087 -5.819 11.307 1.00 0.00 N ATOM 0 H ARG A 7 -15.306 0.453 7.562 1.00 0.00 H new ATOM 0 HA ARG A 7 -13.122 -1.221 8.242 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -15.995 -1.819 7.388 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -14.899 -3.016 8.048 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -15.289 -0.436 9.589 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -16.569 -1.633 9.646 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -13.656 -2.375 10.175 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -14.706 -1.804 11.456 1.00 0.00 H new ATOM 0 HE ARG A 7 -16.201 -3.834 10.285 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -12.941 -3.477 11.536 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -12.818 -5.160 12.061 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -16.031 -5.995 10.964 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -14.553 -6.573 11.740 1.00 0.00 H new ATOM 124 N LYS A 8 -14.161 -1.271 5.121 1.00 0.00 N ATOM 125 CA LYS A 8 -13.821 -1.739 3.783 1.00 0.00 C ATOM 126 C LYS A 8 -12.516 -1.107 3.309 1.00 0.00 C ATOM 127 O LYS A 8 -11.616 -1.798 2.834 1.00 0.00 O ATOM 128 CB LYS A 8 -14.946 -1.385 2.806 1.00 0.00 C ATOM 129 CG LYS A 8 -14.615 -1.936 1.415 1.00 0.00 C ATOM 130 CD LYS A 8 -15.899 -2.063 0.591 1.00 0.00 C ATOM 131 CE LYS A 8 -16.582 -0.698 0.491 1.00 0.00 C ATOM 132 NZ LYS A 8 -17.676 -0.764 -0.519 1.00 0.00 N ATOM 0 H LYS A 8 -14.930 -0.602 5.156 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.695 -2.821 3.817 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -15.890 -1.801 3.157 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -15.073 -0.303 2.759 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.911 -1.275 0.910 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.131 -2.909 1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -15.668 -2.439 -0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -16.571 -2.784 1.056 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.985 -0.409 1.462 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.856 0.064 0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -18.141 0.164 -0.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -17.279 -1.022 -1.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -18.373 -1.480 -0.230 1.00 0.00 H new ATOM 146 N SER A 9 -12.414 0.210 3.450 1.00 0.00 N ATOM 147 CA SER A 9 -11.209 0.917 3.038 1.00 0.00 C ATOM 148 C SER A 9 -10.016 0.458 3.869 1.00 0.00 C ATOM 149 O SER A 9 -8.885 0.404 3.383 1.00 0.00 O ATOM 150 CB SER A 9 -11.402 2.424 3.209 1.00 0.00 C ATOM 151 OG SER A 9 -10.197 3.093 2.864 1.00 0.00 O ATOM 0 H SER A 9 -13.144 0.804 3.843 1.00 0.00 H new ATOM 0 HA SER A 9 -11.018 0.694 1.988 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.219 2.772 2.576 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.677 2.653 4.239 1.00 0.00 H new ATOM 0 HG SER A 9 -10.317 4.060 2.971 1.00 0.00 H new ATOM 157 N LYS A 10 -10.282 0.132 5.129 1.00 0.00 N ATOM 158 CA LYS A 10 -9.234 -0.314 6.040 1.00 0.00 C ATOM 159 C LYS A 10 -8.391 -1.427 5.419 1.00 0.00 C ATOM 160 O LYS A 10 -7.173 -1.304 5.320 1.00 0.00 O ATOM 161 CB LYS A 10 -9.861 -0.812 7.345 1.00 0.00 C ATOM 162 CG LYS A 10 -8.792 -1.485 8.212 1.00 0.00 C ATOM 163 CD LYS A 10 -9.295 -1.609 9.656 1.00 0.00 C ATOM 164 CE LYS A 10 -8.907 -0.359 10.449 1.00 0.00 C ATOM 165 NZ LYS A 10 -7.447 -0.393 10.746 1.00 0.00 N ATOM 0 H LYS A 10 -11.214 0.168 5.543 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.580 0.534 6.243 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.308 0.022 7.886 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.663 -1.518 7.128 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.556 -2.472 7.814 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.871 -0.903 8.187 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.378 -1.735 9.664 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.868 -2.495 10.125 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.152 0.537 9.879 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.477 -0.312 11.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.245 0.216 11.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.159 -1.369 10.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.917 -0.049 9.920 1.00 0.00 H new ATOM 179 N GLU A 11 -9.036 -2.518 5.021 1.00 0.00 N ATOM 180 CA GLU A 11 -8.309 -3.641 4.436 1.00 0.00 C ATOM 181 C GLU A 11 -7.783 -3.307 3.044 1.00 0.00 C ATOM 182 O GLU A 11 -6.762 -3.843 2.615 1.00 0.00 O ATOM 183 CB GLU A 11 -9.204 -4.884 4.379 1.00 0.00 C ATOM 184 CG GLU A 11 -10.177 -4.773 3.204 1.00 0.00 C ATOM 185 CD GLU A 11 -11.306 -5.786 3.363 1.00 0.00 C ATOM 186 OE1 GLU A 11 -11.051 -6.846 3.911 1.00 0.00 O ATOM 187 OE2 GLU A 11 -12.408 -5.488 2.935 1.00 0.00 O ATOM 0 H GLU A 11 -10.045 -2.649 5.090 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.451 -3.847 5.076 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.591 -5.779 4.271 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.758 -4.987 5.312 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -10.587 -3.764 3.155 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -9.649 -4.949 2.267 1.00 0.00 H new ATOM 194 N LYS A 12 -8.478 -2.425 2.342 1.00 0.00 N ATOM 195 CA LYS A 12 -8.051 -2.047 1.001 1.00 0.00 C ATOM 196 C LYS A 12 -6.621 -1.511 1.026 1.00 0.00 C ATOM 197 O LYS A 12 -5.862 -1.704 0.073 1.00 0.00 O ATOM 198 CB LYS A 12 -8.982 -0.980 0.416 1.00 0.00 C ATOM 199 CG LYS A 12 -10.344 -1.602 0.046 1.00 0.00 C ATOM 200 CD LYS A 12 -10.695 -1.275 -1.410 1.00 0.00 C ATOM 201 CE LYS A 12 -9.902 -2.187 -2.350 1.00 0.00 C ATOM 202 NZ LYS A 12 -10.531 -3.537 -2.375 1.00 0.00 N ATOM 0 H LYS A 12 -9.326 -1.963 2.670 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.091 -2.938 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -9.126 -0.177 1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.526 -0.535 -0.468 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.309 -2.682 0.186 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -11.119 -1.220 0.710 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.764 -1.408 -1.575 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.467 -0.231 -1.623 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.882 -1.764 -3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.867 -2.262 -2.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.790 -4.266 -2.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.152 -3.646 -1.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.091 -3.643 -3.245 1.00 0.00 H new ATOM 216 N ILE A 13 -6.249 -0.842 2.115 1.00 0.00 N ATOM 217 CA ILE A 13 -4.908 -0.299 2.219 1.00 0.00 C ATOM 218 C ILE A 13 -3.905 -1.427 2.436 1.00 0.00 C ATOM 219 O ILE A 13 -2.906 -1.530 1.726 1.00 0.00 O ATOM 220 CB ILE A 13 -4.837 0.733 3.360 1.00 0.00 C ATOM 221 CG1 ILE A 13 -4.361 0.080 4.666 1.00 0.00 C ATOM 222 CG2 ILE A 13 -6.220 1.353 3.582 1.00 0.00 C ATOM 223 CD1 ILE A 13 -4.273 1.143 5.764 1.00 0.00 C ATOM 0 H ILE A 13 -6.849 -0.668 2.921 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.655 0.210 1.289 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.122 1.505 3.075 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.051 -0.709 4.963 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.387 -0.387 4.518 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.166 2.083 4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.548 1.848 2.668 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.931 0.571 3.847 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.935 0.681 6.692 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.566 1.917 5.466 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.255 1.589 5.918 1.00 0.00 H new ATOM 235 N GLY A 14 -4.184 -2.271 3.419 1.00 0.00 N ATOM 236 CA GLY A 14 -3.305 -3.392 3.724 1.00 0.00 C ATOM 237 C GLY A 14 -2.891 -4.129 2.456 1.00 0.00 C ATOM 238 O GLY A 14 -1.780 -4.651 2.369 1.00 0.00 O ATOM 0 H GLY A 14 -5.008 -2.202 4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.418 -3.031 4.244 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.812 -4.081 4.399 1.00 0.00 H new ATOM 242 N LYS A 15 -3.790 -4.182 1.478 1.00 0.00 N ATOM 243 CA LYS A 15 -3.497 -4.875 0.228 1.00 0.00 C ATOM 244 C LYS A 15 -2.544 -4.061 -0.646 1.00 0.00 C ATOM 245 O LYS A 15 -1.529 -4.577 -1.119 1.00 0.00 O ATOM 246 CB LYS A 15 -4.798 -5.135 -0.538 1.00 0.00 C ATOM 247 CG LYS A 15 -4.510 -5.989 -1.789 1.00 0.00 C ATOM 248 CD LYS A 15 -4.844 -5.196 -3.060 1.00 0.00 C ATOM 249 CE LYS A 15 -6.361 -5.167 -3.263 1.00 0.00 C ATOM 250 NZ LYS A 15 -6.691 -4.270 -4.407 1.00 0.00 N ATOM 0 H LYS A 15 -4.717 -3.759 1.525 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.015 -5.822 0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.513 -5.647 0.106 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.253 -4.189 -0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.461 -6.286 -1.802 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.100 -6.905 -1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.458 -4.180 -2.979 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.360 -5.653 -3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.732 -6.173 -3.457 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.854 -4.815 -2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.721 -4.249 -4.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.350 -3.309 -4.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.232 -4.625 -5.270 1.00 0.00 H new ATOM 264 N GLU A 16 -2.868 -2.788 -0.861 1.00 0.00 N ATOM 265 CA GLU A 16 -2.018 -1.936 -1.689 1.00 0.00 C ATOM 266 C GLU A 16 -0.814 -1.437 -0.893 1.00 0.00 C ATOM 267 O GLU A 16 0.289 -1.322 -1.427 1.00 0.00 O ATOM 268 CB GLU A 16 -2.822 -0.749 -2.231 1.00 0.00 C ATOM 269 CG GLU A 16 -2.957 0.332 -1.154 1.00 0.00 C ATOM 270 CD GLU A 16 -4.167 1.213 -1.445 1.00 0.00 C ATOM 271 OE1 GLU A 16 -5.252 0.859 -1.012 1.00 0.00 O ATOM 272 OE2 GLU A 16 -3.992 2.230 -2.097 1.00 0.00 O ATOM 0 H GLU A 16 -3.697 -2.330 -0.482 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.654 -2.528 -2.529 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.328 -0.337 -3.111 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.810 -1.083 -2.547 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.063 -0.132 -0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.053 0.941 -1.123 1.00 0.00 H new ATOM 279 N PHE A 17 -1.031 -1.149 0.386 1.00 0.00 N ATOM 280 CA PHE A 17 0.046 -0.670 1.243 1.00 0.00 C ATOM 281 C PHE A 17 1.184 -1.683 1.275 1.00 0.00 C ATOM 282 O PHE A 17 2.358 -1.313 1.275 1.00 0.00 O ATOM 283 CB PHE A 17 -0.479 -0.438 2.663 1.00 0.00 C ATOM 284 CG PHE A 17 0.465 0.471 3.413 1.00 0.00 C ATOM 285 CD1 PHE A 17 0.416 1.856 3.206 1.00 0.00 C ATOM 286 CD2 PHE A 17 1.385 -0.067 4.319 1.00 0.00 C ATOM 287 CE1 PHE A 17 1.287 2.700 3.905 1.00 0.00 C ATOM 288 CE2 PHE A 17 2.256 0.776 5.019 1.00 0.00 C ATOM 289 CZ PHE A 17 2.207 2.160 4.812 1.00 0.00 C ATOM 0 H PHE A 17 -1.936 -1.238 0.849 1.00 0.00 H new ATOM 0 HA PHE A 17 0.421 0.271 0.840 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.474 0.006 2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.575 -1.390 3.186 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.294 2.272 2.507 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.423 -1.134 4.479 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.249 3.767 3.745 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.966 0.359 5.718 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.879 2.811 5.352 1.00 0.00 H new ATOM 299 N LYS A 18 0.828 -2.965 1.295 1.00 0.00 N ATOM 300 CA LYS A 18 1.830 -4.023 1.318 1.00 0.00 C ATOM 301 C LYS A 18 2.634 -4.010 0.022 1.00 0.00 C ATOM 302 O LYS A 18 3.864 -4.026 0.045 1.00 0.00 O ATOM 303 CB LYS A 18 1.153 -5.385 1.494 1.00 0.00 C ATOM 304 CG LYS A 18 2.210 -6.458 1.799 1.00 0.00 C ATOM 305 CD LYS A 18 2.478 -6.516 3.310 1.00 0.00 C ATOM 306 CE LYS A 18 1.468 -7.451 3.981 1.00 0.00 C ATOM 307 NZ LYS A 18 1.422 -7.165 5.444 1.00 0.00 N ATOM 0 H LYS A 18 -0.138 -3.293 1.296 1.00 0.00 H new ATOM 0 HA LYS A 18 2.504 -3.850 2.157 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.426 -5.338 2.305 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.605 -5.648 0.589 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.866 -7.430 1.445 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.134 -6.233 1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.493 -6.869 3.495 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.404 -5.517 3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.480 -7.313 3.541 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.750 -8.490 3.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.736 -7.800 5.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.364 -7.318 5.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.134 -6.177 5.596 1.00 0.00 H new ATOM 321 N ARG A 19 1.930 -3.970 -1.106 1.00 0.00 N ATOM 322 CA ARG A 19 2.596 -3.945 -2.403 1.00 0.00 C ATOM 323 C ARG A 19 3.433 -2.679 -2.543 1.00 0.00 C ATOM 324 O ARG A 19 4.486 -2.685 -3.180 1.00 0.00 O ATOM 325 CB ARG A 19 1.560 -4.005 -3.526 1.00 0.00 C ATOM 326 CG ARG A 19 0.792 -5.327 -3.442 1.00 0.00 C ATOM 327 CD ARG A 19 -0.037 -5.523 -4.713 1.00 0.00 C ATOM 328 NE ARG A 19 0.804 -6.027 -5.793 1.00 0.00 N ATOM 329 CZ ARG A 19 0.270 -6.569 -6.883 1.00 0.00 C ATOM 330 NH1 ARG A 19 -1.027 -6.657 -6.998 1.00 0.00 N ATOM 331 NH2 ARG A 19 1.043 -7.014 -7.835 1.00 0.00 N ATOM 0 H ARG A 19 0.911 -3.954 -1.148 1.00 0.00 H new ATOM 0 HA ARG A 19 3.252 -4.813 -2.474 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.870 -3.165 -3.444 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.053 -3.919 -4.495 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.489 -6.156 -3.319 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.141 -5.326 -2.568 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.851 -6.222 -4.520 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.492 -4.577 -5.008 1.00 0.00 H new ATOM 0 HE ARG A 19 1.819 -5.962 -5.710 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.630 -6.310 -6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.438 -7.073 -7.834 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.057 -6.946 -7.743 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.634 -7.430 -8.672 1.00 0.00 H new ATOM 345 N ILE A 20 2.960 -1.595 -1.936 1.00 0.00 N ATOM 346 CA ILE A 20 3.675 -0.326 -1.993 1.00 0.00 C ATOM 347 C ILE A 20 4.982 -0.422 -1.211 1.00 0.00 C ATOM 348 O ILE A 20 6.055 -0.139 -1.742 1.00 0.00 O ATOM 349 CB ILE A 20 2.794 0.790 -1.419 1.00 0.00 C ATOM 350 CG1 ILE A 20 1.741 1.186 -2.459 1.00 0.00 C ATOM 351 CG2 ILE A 20 3.655 2.010 -1.074 1.00 0.00 C ATOM 352 CD1 ILE A 20 0.712 2.120 -1.821 1.00 0.00 C ATOM 0 H ILE A 20 2.091 -1.570 -1.403 1.00 0.00 H new ATOM 0 HA ILE A 20 3.909 -0.095 -3.032 1.00 0.00 H new ATOM 0 HB ILE A 20 2.303 0.433 -0.514 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.219 1.680 -3.305 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.247 0.296 -2.847 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.022 2.799 -0.667 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.405 1.729 -0.335 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.151 2.372 -1.975 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.035 2.400 -2.564 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.225 1.611 -0.990 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.212 3.016 -1.454 1.00 0.00 H new ATOM 364 N VAL A 21 4.887 -0.827 0.051 1.00 0.00 N ATOM 365 CA VAL A 21 6.074 -0.958 0.886 1.00 0.00 C ATOM 366 C VAL A 21 7.097 -1.865 0.209 1.00 0.00 C ATOM 367 O VAL A 21 8.303 -1.631 0.297 1.00 0.00 O ATOM 368 CB VAL A 21 5.695 -1.535 2.251 1.00 0.00 C ATOM 369 CG1 VAL A 21 6.963 -1.828 3.057 1.00 0.00 C ATOM 370 CG2 VAL A 21 4.836 -0.520 3.011 1.00 0.00 C ATOM 0 H VAL A 21 4.010 -1.068 0.514 1.00 0.00 H new ATOM 0 HA VAL A 21 6.513 0.030 1.025 1.00 0.00 H new ATOM 0 HB VAL A 21 5.134 -2.459 2.109 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.690 -2.239 4.029 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.578 -2.549 2.518 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.526 -0.905 3.199 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.565 -0.929 3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.400 0.402 3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.931 -0.310 2.441 1.00 0.00 H new ATOM 380 N GLN A 22 6.608 -2.899 -0.469 1.00 0.00 N ATOM 381 CA GLN A 22 7.489 -3.833 -1.160 1.00 0.00 C ATOM 382 C GLN A 22 8.132 -3.163 -2.371 1.00 0.00 C ATOM 383 O GLN A 22 9.325 -3.333 -2.626 1.00 0.00 O ATOM 384 CB GLN A 22 6.700 -5.062 -1.613 1.00 0.00 C ATOM 385 CG GLN A 22 7.670 -6.192 -1.964 1.00 0.00 C ATOM 386 CD GLN A 22 8.288 -6.762 -0.691 1.00 0.00 C ATOM 387 OE1 GLN A 22 9.395 -6.380 -0.312 1.00 0.00 O ATOM 388 NE2 GLN A 22 7.635 -7.659 -0.004 1.00 0.00 N ATOM 0 H GLN A 22 5.614 -3.110 -0.554 1.00 0.00 H new ATOM 0 HA GLN A 22 8.273 -4.143 -0.469 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.022 -5.383 -0.822 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.086 -4.814 -2.479 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.145 -6.978 -2.507 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.454 -5.818 -2.623 1.00 0.00 H new ATOM 0 HE21 GLN A 22 6.718 -7.975 -0.319 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.042 -8.044 0.848 1.00 0.00 H new ATOM 397 N ARG A 23 7.335 -2.403 -3.115 1.00 0.00 N ATOM 398 CA ARG A 23 7.838 -1.714 -4.298 1.00 0.00 C ATOM 399 C ARG A 23 8.826 -0.617 -3.907 1.00 0.00 C ATOM 400 O ARG A 23 9.919 -0.525 -4.465 1.00 0.00 O ATOM 401 CB ARG A 23 6.675 -1.101 -5.080 1.00 0.00 C ATOM 402 CG ARG A 23 7.185 -0.578 -6.425 1.00 0.00 C ATOM 403 CD ARG A 23 6.019 0.014 -7.221 1.00 0.00 C ATOM 404 NE ARG A 23 6.394 0.176 -8.619 1.00 0.00 N ATOM 405 CZ ARG A 23 5.477 0.373 -9.559 1.00 0.00 C ATOM 406 NH1 ARG A 23 4.213 0.426 -9.238 1.00 0.00 N ATOM 407 NH2 ARG A 23 5.839 0.512 -10.805 1.00 0.00 N ATOM 0 H ARG A 23 6.345 -2.249 -2.922 1.00 0.00 H new ATOM 0 HA ARG A 23 8.354 -2.442 -4.924 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.896 -1.847 -5.239 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.226 -0.289 -4.508 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.951 0.180 -6.265 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.650 -1.387 -6.989 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.149 -0.638 -7.144 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.734 0.978 -6.800 1.00 0.00 H new ATOM 0 HE ARG A 23 7.379 0.137 -8.881 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.929 0.316 -8.265 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.509 0.577 -9.961 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.826 0.469 -11.057 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.134 0.663 -11.527 1.00 0.00 H new ATOM 421 N ILE A 24 8.433 0.214 -2.946 1.00 0.00 N ATOM 422 CA ILE A 24 9.294 1.301 -2.493 1.00 0.00 C ATOM 423 C ILE A 24 10.647 0.751 -2.042 1.00 0.00 C ATOM 424 O ILE A 24 11.687 1.362 -2.288 1.00 0.00 O ATOM 425 CB ILE A 24 8.611 2.063 -1.340 1.00 0.00 C ATOM 426 CG1 ILE A 24 7.819 3.254 -1.900 1.00 0.00 C ATOM 427 CG2 ILE A 24 9.659 2.588 -0.350 1.00 0.00 C ATOM 428 CD1 ILE A 24 6.914 2.794 -3.048 1.00 0.00 C ATOM 0 H ILE A 24 7.533 0.157 -2.470 1.00 0.00 H new ATOM 0 HA ILE A 24 9.461 1.991 -3.320 1.00 0.00 H new ATOM 0 HB ILE A 24 7.939 1.377 -0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.217 3.704 -1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 24 8.506 4.023 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 24 9.160 3.124 0.458 1.00 0.00 H new ATOM 0 HG22 ILE A 24 10.221 1.750 0.063 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.341 3.264 -0.866 1.00 0.00 H new ATOM 0 HD11 ILE A 24 6.358 3.647 -3.437 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.524 2.366 -3.843 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.216 2.042 -2.682 1.00 0.00 H new ATOM 440 N LYS A 25 10.629 -0.405 -1.389 1.00 0.00 N ATOM 441 CA LYS A 25 11.862 -1.021 -0.919 1.00 0.00 C ATOM 442 C LYS A 25 12.836 -1.194 -2.081 1.00 0.00 C ATOM 443 O LYS A 25 14.047 -1.049 -1.917 1.00 0.00 O ATOM 444 CB LYS A 25 11.549 -2.380 -0.280 1.00 0.00 C ATOM 445 CG LYS A 25 12.837 -3.202 -0.098 1.00 0.00 C ATOM 446 CD LYS A 25 12.960 -4.226 -1.231 1.00 0.00 C ATOM 447 CE LYS A 25 14.225 -5.063 -1.029 1.00 0.00 C ATOM 448 NZ LYS A 25 14.386 -6.006 -2.173 1.00 0.00 N ATOM 0 H LYS A 25 9.781 -0.930 -1.175 1.00 0.00 H new ATOM 0 HA LYS A 25 12.324 -0.376 -0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.066 -2.231 0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.846 -2.929 -0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.704 -2.542 -0.096 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.822 -3.711 0.866 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.083 -4.872 -1.248 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.999 -3.716 -2.194 1.00 0.00 H new ATOM 0 HE2 LYS A 25 15.096 -4.412 -0.955 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.161 -5.618 -0.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.246 -6.575 -2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.559 -6.635 -2.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.465 -5.467 -3.059 1.00 0.00 H new ATOM 462 N ASP A 26 12.296 -1.502 -3.255 1.00 0.00 N ATOM 463 CA ASP A 26 13.123 -1.691 -4.441 1.00 0.00 C ATOM 464 C ASP A 26 13.627 -0.348 -4.961 1.00 0.00 C ATOM 465 O ASP A 26 14.746 -0.244 -5.464 1.00 0.00 O ATOM 466 CB ASP A 26 12.313 -2.393 -5.533 1.00 0.00 C ATOM 467 CG ASP A 26 13.249 -2.934 -6.610 1.00 0.00 C ATOM 468 OD1 ASP A 26 13.714 -4.051 -6.456 1.00 0.00 O ATOM 469 OD2 ASP A 26 13.485 -2.223 -7.573 1.00 0.00 O ATOM 0 H ASP A 26 11.296 -1.625 -3.411 1.00 0.00 H new ATOM 0 HA ASP A 26 13.980 -2.308 -4.171 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.733 -3.208 -5.100 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.601 -1.696 -5.975 1.00 0.00 H new ATOM 474 N PHE A 27 12.790 0.677 -4.838 1.00 0.00 N ATOM 475 CA PHE A 27 13.154 2.012 -5.298 1.00 0.00 C ATOM 476 C PHE A 27 14.471 2.458 -4.668 1.00 0.00 C ATOM 477 O PHE A 27 15.409 2.836 -5.370 1.00 0.00 O ATOM 478 CB PHE A 27 12.044 3.000 -4.929 1.00 0.00 C ATOM 479 CG PHE A 27 12.334 4.355 -5.532 1.00 0.00 C ATOM 480 CD1 PHE A 27 12.365 4.510 -6.922 1.00 0.00 C ATOM 481 CD2 PHE A 27 12.564 5.459 -4.700 1.00 0.00 C ATOM 482 CE1 PHE A 27 12.624 5.766 -7.482 1.00 0.00 C ATOM 483 CE2 PHE A 27 12.824 6.715 -5.259 1.00 0.00 C ATOM 484 CZ PHE A 27 12.854 6.869 -6.651 1.00 0.00 C ATOM 0 H PHE A 27 11.859 0.610 -4.426 1.00 0.00 H new ATOM 0 HA PHE A 27 13.279 1.988 -6.381 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.084 2.631 -5.289 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.967 3.085 -3.845 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.189 3.659 -7.564 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.541 5.340 -3.627 1.00 0.00 H new ATOM 0 HE1 PHE A 27 12.646 5.884 -8.555 1.00 0.00 H new ATOM 0 HE2 PHE A 27 13.002 7.566 -4.617 1.00 0.00 H new ATOM 0 HZ PHE A 27 13.054 7.838 -7.083 1.00 0.00 H new ATOM 494 N LEU A 28 14.534 2.405 -3.342 1.00 0.00 N ATOM 495 CA LEU A 28 15.739 2.801 -2.622 1.00 0.00 C ATOM 496 C LEU A 28 16.960 2.066 -3.171 1.00 0.00 C ATOM 497 O LEU A 28 18.073 2.593 -3.147 1.00 0.00 O ATOM 498 CB LEU A 28 15.583 2.489 -1.129 1.00 0.00 C ATOM 499 CG LEU A 28 14.686 3.542 -0.465 1.00 0.00 C ATOM 500 CD1 LEU A 28 13.218 3.252 -0.783 1.00 0.00 C ATOM 501 CD2 LEU A 28 14.889 3.500 1.050 1.00 0.00 C ATOM 0 H LEU A 28 13.768 2.093 -2.746 1.00 0.00 H new ATOM 0 HA LEU A 28 15.883 3.873 -2.757 1.00 0.00 H new ATOM 0 HB2 LEU A 28 15.151 1.497 -0.999 1.00 0.00 H new ATOM 0 HB3 LEU A 28 16.561 2.476 -0.647 1.00 0.00 H new ATOM 0 HG LEU A 28 14.950 4.528 -0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 28 12.587 4.004 -0.308 1.00 0.00 H new ATOM 0 HD12 LEU A 28 13.067 3.281 -1.862 1.00 0.00 H new ATOM 0 HD13 LEU A 28 12.952 2.265 -0.406 1.00 0.00 H new ATOM 0 HD21 LEU A 28 14.252 4.248 1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.627 2.511 1.425 1.00 0.00 H new ATOM 0 HD23 LEU A 28 15.932 3.712 1.283 1.00 0.00 H new ATOM 513 N ARG A 29 16.749 0.847 -3.656 1.00 0.00 N ATOM 514 CA ARG A 29 17.846 0.052 -4.199 1.00 0.00 C ATOM 515 C ARG A 29 18.350 0.646 -5.512 1.00 0.00 C ATOM 516 O ARG A 29 19.557 0.721 -5.746 1.00 0.00 O ATOM 517 CB ARG A 29 17.379 -1.389 -4.432 1.00 0.00 C ATOM 518 CG ARG A 29 18.587 -2.329 -4.420 1.00 0.00 C ATOM 519 CD ARG A 29 18.121 -3.771 -4.649 1.00 0.00 C ATOM 520 NE ARG A 29 19.053 -4.705 -4.031 1.00 0.00 N ATOM 521 CZ ARG A 29 18.717 -5.974 -3.826 1.00 0.00 C ATOM 522 NH1 ARG A 29 17.539 -6.403 -4.188 1.00 0.00 N ATOM 523 NH2 ARG A 29 19.566 -6.792 -3.265 1.00 0.00 N ATOM 0 H ARG A 29 15.837 0.391 -3.685 1.00 0.00 H new ATOM 0 HA ARG A 29 18.664 0.059 -3.478 1.00 0.00 H new ATOM 0 HB2 ARG A 29 16.670 -1.682 -3.658 1.00 0.00 H new ATOM 0 HB3 ARG A 29 16.857 -1.463 -5.386 1.00 0.00 H new ATOM 0 HG2 ARG A 29 19.295 -2.038 -5.196 1.00 0.00 H new ATOM 0 HG3 ARG A 29 19.110 -2.253 -3.467 1.00 0.00 H new ATOM 0 HD2 ARG A 29 17.124 -3.910 -4.230 1.00 0.00 H new ATOM 0 HD3 ARG A 29 18.048 -3.972 -5.718 1.00 0.00 H new ATOM 0 HE ARG A 29 19.978 -4.379 -3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 29 16.877 -5.764 -4.628 1.00 0.00 H new ATOM 0 HH12 ARG A 29 17.281 -7.377 -4.031 1.00 0.00 H new ATOM 0 HH21 ARG A 29 20.487 -6.457 -2.984 1.00 0.00 H new ATOM 0 HH22 ARG A 29 19.308 -7.766 -3.108 1.00 0.00 H new ATOM 537 N ASN A 30 17.421 1.068 -6.365 1.00 0.00 N ATOM 538 CA ASN A 30 17.786 1.654 -7.651 1.00 0.00 C ATOM 539 C ASN A 30 17.959 3.164 -7.517 1.00 0.00 C ATOM 540 O ASN A 30 18.164 3.868 -8.505 1.00 0.00 O ATOM 541 CB ASN A 30 16.703 1.356 -8.689 1.00 0.00 C ATOM 542 CG ASN A 30 16.478 -0.149 -8.789 1.00 0.00 C ATOM 543 OD1 ASN A 30 16.994 -0.795 -9.700 1.00 0.00 O ATOM 544 ND2 ASN A 30 15.734 -0.749 -7.901 1.00 0.00 N ATOM 0 H ASN A 30 16.417 1.016 -6.191 1.00 0.00 H new ATOM 0 HA ASN A 30 18.729 1.215 -7.975 1.00 0.00 H new ATOM 0 HB2 ASN A 30 15.774 1.853 -8.411 1.00 0.00 H new ATOM 0 HB3 ASN A 30 16.999 1.753 -9.660 1.00 0.00 H new ATOM 0 HD21 ASN A 30 15.579 -1.755 -7.961 1.00 0.00 H new ATOM 0 HD22 ASN A 30 15.307 -0.212 -7.146 1.00 0.00 H new ATOM 551 N LEU A 31 17.868 3.652 -6.284 1.00 0.00 N ATOM 552 CA LEU A 31 18.009 5.078 -6.020 1.00 0.00 C ATOM 553 C LEU A 31 19.482 5.452 -5.873 1.00 0.00 C ATOM 554 O LEU A 31 20.009 6.252 -6.647 1.00 0.00 O ATOM 555 CB LEU A 31 17.249 5.434 -4.738 1.00 0.00 C ATOM 556 CG LEU A 31 16.846 6.912 -4.742 1.00 0.00 C ATOM 557 CD1 LEU A 31 15.824 7.176 -5.858 1.00 0.00 C ATOM 558 CD2 LEU A 31 16.225 7.260 -3.386 1.00 0.00 C ATOM 0 H LEU A 31 17.698 3.083 -5.455 1.00 0.00 H new ATOM 0 HA LEU A 31 17.594 5.637 -6.859 1.00 0.00 H new ATOM 0 HB2 LEU A 31 16.360 4.809 -4.651 1.00 0.00 H new ATOM 0 HB3 LEU A 31 17.873 5.224 -3.869 1.00 0.00 H new ATOM 0 HG LEU A 31 17.727 7.529 -4.918 1.00 0.00 H new ATOM 0 HD11 LEU A 31 15.544 8.229 -5.853 1.00 0.00 H new ATOM 0 HD12 LEU A 31 16.265 6.922 -6.822 1.00 0.00 H new ATOM 0 HD13 LEU A 31 14.938 6.564 -5.692 1.00 0.00 H new ATOM 0 HD21 LEU A 31 15.934 8.310 -3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 31 15.345 6.639 -3.219 1.00 0.00 H new ATOM 0 HD23 LEU A 31 16.953 7.079 -2.595 1.00 0.00 H new ATOM 570 N VAL A 32 20.142 4.864 -4.880 1.00 0.00 N ATOM 571 CA VAL A 32 21.555 5.140 -4.648 1.00 0.00 C ATOM 572 C VAL A 32 22.388 4.688 -5.848 1.00 0.00 C ATOM 573 O VAL A 32 22.237 3.560 -6.318 1.00 0.00 O ATOM 574 CB VAL A 32 22.031 4.410 -3.385 1.00 0.00 C ATOM 575 CG1 VAL A 32 20.953 4.507 -2.304 1.00 0.00 C ATOM 576 CG2 VAL A 32 22.294 2.933 -3.705 1.00 0.00 C ATOM 0 H VAL A 32 19.725 4.199 -4.228 1.00 0.00 H new ATOM 0 HA VAL A 32 21.682 6.214 -4.513 1.00 0.00 H new ATOM 0 HB VAL A 32 22.952 4.873 -3.030 1.00 0.00 H new ATOM 0 HG11 VAL A 32 21.290 3.989 -1.406 1.00 0.00 H new ATOM 0 HG12 VAL A 32 20.766 5.555 -2.069 1.00 0.00 H new ATOM 0 HG13 VAL A 32 20.033 4.047 -2.665 1.00 0.00 H new ATOM 0 HG21 VAL A 32 22.632 2.420 -2.804 1.00 0.00 H new ATOM 0 HG22 VAL A 32 21.375 2.469 -4.064 1.00 0.00 H new ATOM 0 HG23 VAL A 32 23.062 2.859 -4.475 1.00 0.00 H new ATOM 586 N PRO A 33 23.263 5.526 -6.349 1.00 0.00 N ATOM 587 CA PRO A 33 24.123 5.165 -7.509 1.00 0.00 C ATOM 588 C PRO A 33 25.195 4.164 -7.100 1.00 0.00 C ATOM 589 O PRO A 33 25.594 3.305 -7.886 1.00 0.00 O ATOM 590 CB PRO A 33 24.740 6.500 -7.939 1.00 0.00 C ATOM 591 CG PRO A 33 24.732 7.349 -6.710 1.00 0.00 C ATOM 592 CD PRO A 33 23.534 6.896 -5.873 1.00 0.00 C ATOM 0 HA PRO A 33 23.567 4.686 -8.315 1.00 0.00 H new ATOM 0 HB2 PRO A 33 25.753 6.362 -8.316 1.00 0.00 H new ATOM 0 HB3 PRO A 33 24.162 6.961 -8.740 1.00 0.00 H new ATOM 0 HG2 PRO A 33 25.661 7.232 -6.152 1.00 0.00 H new ATOM 0 HG3 PRO A 33 24.647 8.404 -6.969 1.00 0.00 H new ATOM 0 HD2 PRO A 33 23.763 6.910 -4.808 1.00 0.00 H new ATOM 0 HD3 PRO A 33 22.673 7.548 -6.022 1.00 0.00 H new ATOM 600 N ARG A 34 25.653 4.286 -5.857 1.00 0.00 N ATOM 601 CA ARG A 34 26.679 3.393 -5.330 1.00 0.00 C ATOM 602 C ARG A 34 26.384 3.039 -3.877 1.00 0.00 C ATOM 603 O ARG A 34 26.325 3.914 -3.013 1.00 0.00 O ATOM 604 CB ARG A 34 28.047 4.067 -5.408 1.00 0.00 C ATOM 605 CG ARG A 34 28.514 4.136 -6.870 1.00 0.00 C ATOM 606 CD ARG A 34 29.559 5.246 -7.034 1.00 0.00 C ATOM 607 NE ARG A 34 29.451 5.871 -8.353 1.00 0.00 N ATOM 608 CZ ARG A 34 29.261 5.157 -9.462 1.00 0.00 C ATOM 609 NH1 ARG A 34 29.247 3.853 -9.418 1.00 0.00 N ATOM 610 NH2 ARG A 34 29.115 5.767 -10.607 1.00 0.00 N ATOM 0 H ARG A 34 25.330 4.994 -5.197 1.00 0.00 H new ATOM 0 HA ARG A 34 26.680 2.483 -5.929 1.00 0.00 H new ATOM 0 HB2 ARG A 34 27.992 5.071 -4.987 1.00 0.00 H new ATOM 0 HB3 ARG A 34 28.771 3.511 -4.812 1.00 0.00 H new ATOM 0 HG2 ARG A 34 28.938 3.178 -7.171 1.00 0.00 H new ATOM 0 HG3 ARG A 34 27.663 4.327 -7.524 1.00 0.00 H new ATOM 0 HD2 ARG A 34 29.421 5.999 -6.258 1.00 0.00 H new ATOM 0 HD3 ARG A 34 30.559 4.832 -6.903 1.00 0.00 H new ATOM 0 HE ARG A 34 29.524 6.886 -8.426 1.00 0.00 H new ATOM 0 HH11 ARG A 34 29.382 3.371 -8.529 1.00 0.00 H new ATOM 0 HH12 ARG A 34 29.101 3.315 -10.272 1.00 0.00 H new ATOM 0 HH21 ARG A 34 29.147 6.786 -10.650 1.00 0.00 H new ATOM 0 HH22 ARG A 34 28.969 5.225 -11.459 1.00 0.00 H new ATOM 624 N THR A 35 26.206 1.752 -3.612 1.00 0.00 N ATOM 625 CA THR A 35 25.926 1.290 -2.263 1.00 0.00 C ATOM 626 C THR A 35 27.177 1.401 -1.397 1.00 0.00 C ATOM 627 O THR A 35 28.139 2.076 -1.764 1.00 0.00 O ATOM 628 CB THR A 35 25.452 -0.167 -2.302 1.00 0.00 C ATOM 629 OG1 THR A 35 26.543 -1.028 -2.008 1.00 0.00 O ATOM 630 CG2 THR A 35 24.904 -0.495 -3.693 1.00 0.00 C ATOM 0 H THR A 35 26.251 1.012 -4.313 1.00 0.00 H new ATOM 0 HA THR A 35 25.142 1.914 -1.833 1.00 0.00 H new ATOM 0 HB THR A 35 24.665 -0.310 -1.562 1.00 0.00 H new ATOM 0 HG1 THR A 35 26.402 -1.447 -1.133 1.00 0.00 H new ATOM 0 HG21 THR A 35 24.568 -1.532 -3.717 1.00 0.00 H new ATOM 0 HG22 THR A 35 24.065 0.163 -3.918 1.00 0.00 H new ATOM 0 HG23 THR A 35 25.688 -0.351 -4.436 1.00 0.00 H new ATOM 638 N GLU A 36 27.161 0.732 -0.250 1.00 0.00 N ATOM 639 CA GLU A 36 28.303 0.762 0.655 1.00 0.00 C ATOM 640 C GLU A 36 29.470 -0.026 0.067 1.00 0.00 C ATOM 641 O GLU A 36 29.293 -1.134 -0.441 1.00 0.00 O ATOM 642 CB GLU A 36 27.909 0.168 2.011 1.00 0.00 C ATOM 643 CG GLU A 36 27.148 1.219 2.819 1.00 0.00 C ATOM 644 CD GLU A 36 26.652 0.615 4.129 1.00 0.00 C ATOM 645 OE1 GLU A 36 27.405 -0.127 4.738 1.00 0.00 O ATOM 646 OE2 GLU A 36 25.527 0.903 4.503 1.00 0.00 O ATOM 0 H GLU A 36 26.376 0.166 0.073 1.00 0.00 H new ATOM 0 HA GLU A 36 28.612 1.798 0.791 1.00 0.00 H new ATOM 0 HB2 GLU A 36 27.289 -0.717 1.867 1.00 0.00 H new ATOM 0 HB3 GLU A 36 28.799 -0.151 2.554 1.00 0.00 H new ATOM 0 HG2 GLU A 36 27.797 2.071 3.025 1.00 0.00 H new ATOM 0 HG3 GLU A 36 26.304 1.594 2.240 1.00 0.00 H new ATOM 653 N SER A 37 30.662 0.556 0.136 1.00 0.00 N ATOM 654 CA SER A 37 31.853 -0.099 -0.395 1.00 0.00 C ATOM 655 C SER A 37 32.232 -1.302 0.463 1.00 0.00 C ATOM 656 O SER A 37 32.836 -1.097 1.502 1.00 0.00 O ATOM 657 CB SER A 37 33.017 0.891 -0.434 1.00 0.00 C ATOM 658 OG SER A 37 32.629 2.041 -1.174 1.00 0.00 O ATOM 659 OXT SER A 37 31.912 -2.411 0.067 1.00 0.00 O ATOM 0 H SER A 37 30.830 1.473 0.551 1.00 0.00 H new ATOM 0 HA SER A 37 31.636 -0.444 -1.406 1.00 0.00 H new ATOM 0 HB2 SER A 37 33.302 1.175 0.579 1.00 0.00 H new ATOM 0 HB3 SER A 37 33.890 0.426 -0.893 1.00 0.00 H new ATOM 0 HG SER A 37 33.372 2.679 -1.200 1.00 0.00 H new TER 665 SER A 37