USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=4 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+ -157:sc= -0.153 (180deg=-1.19) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -171:sc= 1.03 USER MOD Single : A 10 LYS NZ :NH3+ -109:sc= -0.543 (180deg=-2.07!) USER MOD Single : A 12 LYS NZ :NH3+ -162:sc= -0.0342 (180deg=-0.516) 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= 0.742 K(o=0.74,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -17.278 0.709 3.231 1.00 0.00 N ATOM 2 CA LEU A 1 -16.454 -0.498 2.943 1.00 0.00 C ATOM 3 C LEU A 1 -14.986 -0.181 3.203 1.00 0.00 C ATOM 4 O LEU A 1 -14.465 0.828 2.726 1.00 0.00 O ATOM 5 CB LEU A 1 -16.650 -0.912 1.482 1.00 0.00 C ATOM 6 CG LEU A 1 -18.146 -0.990 1.164 1.00 0.00 C ATOM 7 CD1 LEU A 1 -18.335 -1.319 -0.318 1.00 0.00 C ATOM 8 CD2 LEU A 1 -18.796 -2.084 2.017 1.00 0.00 C ATOM 0 H1 LEU A 1 -18.256 0.421 3.437 1.00 0.00 H new ATOM 0 H2 LEU A 1 -16.884 1.210 4.053 1.00 0.00 H new ATOM 0 H3 LEU A 1 -17.270 1.340 2.404 1.00 0.00 H new ATOM 0 HA LEU A 1 -16.763 -1.318 3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -16.165 -0.193 0.822 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -16.179 -1.878 1.301 1.00 0.00 H new ATOM 0 HG LEU A 1 -18.614 -0.031 1.387 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -19.400 -1.375 -0.545 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -17.875 -0.540 -0.925 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -17.866 -2.277 -0.541 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -19.861 -2.138 1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -18.328 -3.044 1.796 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -18.662 -1.850 3.073 1.00 0.00 H new ATOM 22 N LEU A 2 -14.325 -1.047 3.961 1.00 0.00 N ATOM 23 CA LEU A 2 -12.916 -0.850 4.282 1.00 0.00 C ATOM 24 C LEU A 2 -12.059 -0.863 3.029 1.00 0.00 C ATOM 25 O LEU A 2 -11.198 -0.010 2.839 1.00 0.00 O ATOM 26 CB LEU A 2 -12.423 -1.945 5.208 1.00 0.00 C ATOM 27 CG LEU A 2 -11.016 -1.572 5.666 1.00 0.00 C ATOM 28 CD1 LEU A 2 -11.078 -0.666 6.900 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.235 -2.824 6.008 1.00 0.00 C ATOM 0 H LEU A 2 -14.739 -1.888 4.363 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.830 0.121 4.770 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.089 -2.049 6.065 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.415 -2.906 4.693 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.520 -1.040 4.855 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.066 -0.409 7.214 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.624 0.245 6.655 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.588 -1.188 7.710 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.232 -2.549 6.334 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.742 -3.362 6.809 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.168 -3.463 5.127 1.00 0.00 H new ATOM 41 N GLY A 3 -12.284 -1.855 2.198 1.00 0.00 N ATOM 42 CA GLY A 3 -11.510 -2.004 0.966 1.00 0.00 C ATOM 43 C GLY A 3 -11.140 -0.639 0.392 1.00 0.00 C ATOM 44 O GLY A 3 -10.053 -0.463 -0.159 1.00 0.00 O ATOM 0 H GLY A 3 -12.993 -2.574 2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -10.605 -2.577 1.167 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.088 -2.567 0.234 1.00 0.00 H new ATOM 48 N ASP A 4 -12.035 0.333 0.547 1.00 0.00 N ATOM 49 CA ASP A 4 -11.765 1.681 0.062 1.00 0.00 C ATOM 50 C ASP A 4 -10.653 2.313 0.899 1.00 0.00 C ATOM 51 O ASP A 4 -9.749 2.960 0.371 1.00 0.00 O ATOM 52 CB ASP A 4 -13.030 2.537 0.155 1.00 0.00 C ATOM 53 CG ASP A 4 -12.837 3.838 -0.617 1.00 0.00 C ATOM 54 OD1 ASP A 4 -11.703 4.154 -0.932 1.00 0.00 O ATOM 55 OD2 ASP A 4 -13.828 4.500 -0.880 1.00 0.00 O ATOM 0 H ASP A 4 -12.942 0.214 0.999 1.00 0.00 H new ATOM 0 HA ASP A 4 -11.450 1.628 -0.980 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -13.881 1.988 -0.248 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -13.256 2.754 1.199 1.00 0.00 H new ATOM 60 N PHE A 5 -10.726 2.098 2.211 1.00 0.00 N ATOM 61 CA PHE A 5 -9.723 2.625 3.132 1.00 0.00 C ATOM 62 C PHE A 5 -8.332 2.192 2.687 1.00 0.00 C ATOM 63 O PHE A 5 -7.414 3.005 2.590 1.00 0.00 O ATOM 64 CB PHE A 5 -10.010 2.107 4.554 1.00 0.00 C ATOM 65 CG PHE A 5 -8.721 1.800 5.289 1.00 0.00 C ATOM 66 CD1 PHE A 5 -8.088 0.559 5.122 1.00 0.00 C ATOM 67 CD2 PHE A 5 -8.165 2.758 6.141 1.00 0.00 C ATOM 68 CE1 PHE A 5 -6.899 0.284 5.808 1.00 0.00 C ATOM 69 CE2 PHE A 5 -6.976 2.482 6.827 1.00 0.00 C ATOM 70 CZ PHE A 5 -6.343 1.245 6.660 1.00 0.00 C ATOM 0 H PHE A 5 -11.469 1.563 2.659 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.767 3.714 3.132 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.581 2.852 5.108 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.626 1.209 4.501 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.517 -0.183 4.465 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.653 3.713 6.271 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.410 -0.671 5.680 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.547 3.224 7.485 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.426 1.032 7.189 1.00 0.00 H new ATOM 80 N PHE A 6 -8.191 0.901 2.426 1.00 0.00 N ATOM 81 CA PHE A 6 -6.911 0.352 1.999 1.00 0.00 C ATOM 82 C PHE A 6 -6.416 1.051 0.739 1.00 0.00 C ATOM 83 O PHE A 6 -5.243 1.397 0.640 1.00 0.00 O ATOM 84 CB PHE A 6 -7.047 -1.153 1.735 1.00 0.00 C ATOM 85 CG PHE A 6 -6.659 -1.928 2.975 1.00 0.00 C ATOM 86 CD1 PHE A 6 -5.360 -1.822 3.489 1.00 0.00 C ATOM 87 CD2 PHE A 6 -7.597 -2.753 3.606 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.001 -2.543 4.634 1.00 0.00 C ATOM 89 CE2 PHE A 6 -7.236 -3.473 4.752 1.00 0.00 C ATOM 90 CZ PHE A 6 -5.939 -3.369 5.265 1.00 0.00 C ATOM 0 H PHE A 6 -8.943 0.216 2.502 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.186 0.516 2.796 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.073 -1.391 1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.411 -1.444 0.899 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.636 -1.185 3.002 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.598 -2.834 3.210 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.000 -2.462 5.031 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.960 -4.109 5.240 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.661 -3.926 6.148 1.00 0.00 H new ATOM 100 N ARG A 7 -7.306 1.256 -0.224 1.00 0.00 N ATOM 101 CA ARG A 7 -6.913 1.909 -1.466 1.00 0.00 C ATOM 102 C ARG A 7 -6.176 3.213 -1.159 1.00 0.00 C ATOM 103 O ARG A 7 -5.119 3.489 -1.730 1.00 0.00 O ATOM 104 CB ARG A 7 -8.158 2.157 -2.345 1.00 0.00 C ATOM 105 CG ARG A 7 -8.493 3.655 -2.431 1.00 0.00 C ATOM 106 CD ARG A 7 -9.714 3.864 -3.341 1.00 0.00 C ATOM 107 NE ARG A 7 -10.439 2.612 -3.532 1.00 0.00 N ATOM 108 CZ ARG A 7 -11.686 2.605 -3.990 1.00 0.00 C ATOM 109 NH1 ARG A 7 -12.285 3.730 -4.272 1.00 0.00 N ATOM 110 NH2 ARG A 7 -12.314 1.473 -4.158 1.00 0.00 N ATOM 0 H ARG A 7 -8.288 0.985 -0.172 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.233 1.262 -2.020 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -7.983 1.763 -3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.010 1.615 -1.934 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.698 4.049 -1.436 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -7.638 4.206 -2.822 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.377 4.610 -2.902 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -9.391 4.253 -4.307 1.00 0.00 H new ATOM 0 HE ARG A 7 -9.981 1.728 -3.310 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -11.796 4.615 -4.141 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -13.242 3.724 -4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -11.847 0.593 -3.938 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.271 1.468 -4.510 1.00 0.00 H new ATOM 124 N LYS A 8 -6.731 4.003 -0.248 1.00 0.00 N ATOM 125 CA LYS A 8 -6.106 5.264 0.129 1.00 0.00 C ATOM 126 C LYS A 8 -4.860 5.003 0.969 1.00 0.00 C ATOM 127 O LYS A 8 -3.847 5.689 0.827 1.00 0.00 O ATOM 128 CB LYS A 8 -7.097 6.123 0.924 1.00 0.00 C ATOM 129 CG LYS A 8 -6.487 7.506 1.209 1.00 0.00 C ATOM 130 CD LYS A 8 -5.979 7.565 2.653 1.00 0.00 C ATOM 131 CE LYS A 8 -5.209 8.869 2.869 1.00 0.00 C ATOM 132 NZ LYS A 8 -4.931 9.046 4.322 1.00 0.00 N ATOM 0 H LYS A 8 -7.603 3.796 0.239 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.817 5.797 -0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.025 6.235 0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.349 5.628 1.862 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.667 7.701 0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.234 8.283 1.045 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.817 7.506 3.347 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.334 6.711 2.858 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.274 8.849 2.309 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.788 9.712 2.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.407 9.932 4.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.829 9.083 4.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.362 8.246 4.667 1.00 0.00 H new ATOM 146 N SER A 9 -4.942 4.004 1.842 1.00 0.00 N ATOM 147 CA SER A 9 -3.816 3.656 2.699 1.00 0.00 C ATOM 148 C SER A 9 -2.720 2.966 1.892 1.00 0.00 C ATOM 149 O SER A 9 -1.554 3.351 1.958 1.00 0.00 O ATOM 150 CB SER A 9 -4.282 2.735 3.829 1.00 0.00 C ATOM 151 OG SER A 9 -5.576 3.138 4.257 1.00 0.00 O ATOM 0 H SER A 9 -5.771 3.425 1.974 1.00 0.00 H new ATOM 0 HA SER A 9 -3.412 4.574 3.125 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.305 1.701 3.485 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.580 2.778 4.662 1.00 0.00 H new ATOM 0 HG SER A 9 -5.822 2.642 5.066 1.00 0.00 H new ATOM 157 N LYS A 10 -3.101 1.948 1.124 1.00 0.00 N ATOM 158 CA LYS A 10 -2.134 1.223 0.312 1.00 0.00 C ATOM 159 C LYS A 10 -1.323 2.208 -0.523 1.00 0.00 C ATOM 160 O LYS A 10 -0.115 2.042 -0.694 1.00 0.00 O ATOM 161 CB LYS A 10 -2.848 0.217 -0.604 1.00 0.00 C ATOM 162 CG LYS A 10 -3.084 -1.100 0.145 1.00 0.00 C ATOM 163 CD LYS A 10 -3.398 -2.214 -0.858 1.00 0.00 C ATOM 164 CE LYS A 10 -4.630 -1.837 -1.689 1.00 0.00 C ATOM 165 NZ LYS A 10 -4.196 -1.129 -2.926 1.00 0.00 N ATOM 0 H LYS A 10 -4.061 1.611 1.049 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.463 0.673 0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.800 0.630 -0.939 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.248 0.035 -1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.201 -1.361 0.729 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.909 -0.987 0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.542 -2.377 -1.514 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.578 -3.151 -0.330 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.195 -2.732 -1.949 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.294 -1.199 -1.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.452 -0.123 -2.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.165 -1.217 -3.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.667 -1.551 -3.751 1.00 0.00 H new ATOM 179 N GLU A 11 -1.988 3.244 -1.026 1.00 0.00 N ATOM 180 CA GLU A 11 -1.300 4.254 -1.821 1.00 0.00 C ATOM 181 C GLU A 11 -0.229 4.930 -0.971 1.00 0.00 C ATOM 182 O GLU A 11 0.942 4.977 -1.349 1.00 0.00 O ATOM 183 CB GLU A 11 -2.300 5.299 -2.326 1.00 0.00 C ATOM 184 CG GLU A 11 -3.056 4.744 -3.535 1.00 0.00 C ATOM 185 CD GLU A 11 -4.258 5.627 -3.849 1.00 0.00 C ATOM 186 OE1 GLU A 11 -5.169 5.664 -3.038 1.00 0.00 O ATOM 187 OE2 GLU A 11 -4.250 6.254 -4.895 1.00 0.00 O ATOM 0 H GLU A 11 -2.987 3.405 -0.900 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.831 3.774 -2.680 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.002 5.558 -1.533 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.777 6.215 -2.601 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.393 4.698 -4.399 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.386 3.725 -3.332 1.00 0.00 H new ATOM 194 N LYS A 12 -0.635 5.438 0.189 1.00 0.00 N ATOM 195 CA LYS A 12 0.306 6.091 1.090 1.00 0.00 C ATOM 196 C LYS A 12 1.450 5.138 1.419 1.00 0.00 C ATOM 197 O LYS A 12 2.624 5.499 1.324 1.00 0.00 O ATOM 198 CB LYS A 12 -0.405 6.512 2.380 1.00 0.00 C ATOM 199 CG LYS A 12 -1.249 7.769 2.123 1.00 0.00 C ATOM 200 CD LYS A 12 -0.391 9.022 2.326 1.00 0.00 C ATOM 201 CE LYS A 12 -1.258 10.269 2.145 1.00 0.00 C ATOM 202 NZ LYS A 12 -1.834 10.279 0.769 1.00 0.00 N ATOM 0 H LYS A 12 -1.598 5.410 0.524 1.00 0.00 H new ATOM 0 HA LYS A 12 0.706 6.979 0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.042 5.702 2.736 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.328 6.709 3.162 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.646 7.750 1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.103 7.789 2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.051 9.015 3.322 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.432 9.032 1.612 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.058 10.280 2.886 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.661 11.167 2.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.160 11.239 0.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.107 9.985 0.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.638 9.620 0.724 1.00 0.00 H new ATOM 216 N ILE A 13 1.096 3.912 1.794 1.00 0.00 N ATOM 217 CA ILE A 13 2.081 2.910 2.118 1.00 0.00 C ATOM 218 C ILE A 13 2.944 2.622 0.899 1.00 0.00 C ATOM 219 O ILE A 13 4.128 2.326 1.025 1.00 0.00 O ATOM 220 CB ILE A 13 1.358 1.632 2.563 1.00 0.00 C ATOM 221 CG1 ILE A 13 1.018 1.710 4.059 1.00 0.00 C ATOM 222 CG2 ILE A 13 2.242 0.415 2.306 1.00 0.00 C ATOM 223 CD1 ILE A 13 -0.251 2.541 4.260 1.00 0.00 C ATOM 0 H ILE A 13 0.129 3.597 1.878 1.00 0.00 H new ATOM 0 HA ILE A 13 2.723 3.268 2.923 1.00 0.00 H new ATOM 0 HB ILE A 13 0.436 1.536 1.990 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.874 0.707 4.461 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.847 2.158 4.607 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.720 -0.487 2.625 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.467 0.347 1.242 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.171 0.515 2.868 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.487 2.593 5.323 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.092 3.548 3.874 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.079 2.075 3.726 1.00 0.00 H new ATOM 235 N GLY A 14 2.348 2.721 -0.285 1.00 0.00 N ATOM 236 CA GLY A 14 3.090 2.465 -1.507 1.00 0.00 C ATOM 237 C GLY A 14 4.368 3.274 -1.485 1.00 0.00 C ATOM 238 O GLY A 14 5.466 2.739 -1.599 1.00 0.00 O ATOM 0 H GLY A 14 1.369 2.973 -0.421 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.318 1.403 -1.593 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.489 2.734 -2.376 1.00 0.00 H new ATOM 242 N LYS A 15 4.208 4.570 -1.312 1.00 0.00 N ATOM 243 CA LYS A 15 5.343 5.464 -1.247 1.00 0.00 C ATOM 244 C LYS A 15 6.334 4.996 -0.192 1.00 0.00 C ATOM 245 O LYS A 15 7.518 4.815 -0.475 1.00 0.00 O ATOM 246 CB LYS A 15 4.842 6.863 -0.900 1.00 0.00 C ATOM 247 CG LYS A 15 3.518 7.131 -1.621 1.00 0.00 C ATOM 248 CD LYS A 15 3.701 6.951 -3.138 1.00 0.00 C ATOM 249 CE LYS A 15 3.298 5.538 -3.590 1.00 0.00 C ATOM 250 NZ LYS A 15 2.715 5.610 -4.959 1.00 0.00 N ATOM 0 H LYS A 15 3.301 5.027 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 15 5.851 5.474 -2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.705 6.954 0.178 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.583 7.608 -1.191 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.750 6.449 -1.255 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.175 8.143 -1.405 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.099 7.689 -3.668 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.741 7.137 -3.405 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.167 4.880 -3.586 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.574 5.114 -2.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.440 4.656 -5.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.877 6.225 -4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.421 5.999 -5.617 1.00 0.00 H new ATOM 264 N GLU A 16 5.843 4.807 1.024 1.00 0.00 N ATOM 265 CA GLU A 16 6.702 4.364 2.116 1.00 0.00 C ATOM 266 C GLU A 16 7.267 2.978 1.836 1.00 0.00 C ATOM 267 O GLU A 16 8.473 2.774 1.915 1.00 0.00 O ATOM 268 CB GLU A 16 5.909 4.339 3.426 1.00 0.00 C ATOM 269 CG GLU A 16 5.751 5.765 3.959 1.00 0.00 C ATOM 270 CD GLU A 16 5.169 6.667 2.877 1.00 0.00 C ATOM 271 OE1 GLU A 16 5.945 7.242 2.132 1.00 0.00 O ATOM 272 OE2 GLU A 16 3.955 6.771 2.811 1.00 0.00 O ATOM 0 H GLU A 16 4.866 4.951 1.279 1.00 0.00 H new ATOM 0 HA GLU A 16 7.531 5.066 2.203 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.929 3.891 3.261 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.422 3.720 4.162 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.099 5.765 4.833 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.718 6.150 4.283 1.00 0.00 H new ATOM 279 N PHE A 17 6.400 2.028 1.510 1.00 0.00 N ATOM 280 CA PHE A 17 6.855 0.671 1.237 1.00 0.00 C ATOM 281 C PHE A 17 7.695 0.616 -0.036 1.00 0.00 C ATOM 282 O PHE A 17 8.480 -0.313 -0.219 1.00 0.00 O ATOM 283 CB PHE A 17 5.646 -0.275 1.182 1.00 0.00 C ATOM 284 CG PHE A 17 5.650 -1.130 -0.065 1.00 0.00 C ATOM 285 CD1 PHE A 17 5.498 -0.539 -1.322 1.00 0.00 C ATOM 286 CD2 PHE A 17 5.779 -2.520 0.043 1.00 0.00 C ATOM 287 CE1 PHE A 17 5.476 -1.332 -2.471 1.00 0.00 C ATOM 288 CE2 PHE A 17 5.761 -3.314 -1.106 1.00 0.00 C ATOM 289 CZ PHE A 17 5.609 -2.722 -2.365 1.00 0.00 C ATOM 0 H PHE A 17 5.393 2.168 1.429 1.00 0.00 H new ATOM 0 HA PHE A 17 7.506 0.340 2.046 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.649 -0.918 2.062 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.727 0.310 1.217 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.397 0.533 -1.405 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.892 -2.978 1.014 1.00 0.00 H new ATOM 0 HE1 PHE A 17 5.356 -0.873 -3.441 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.864 -4.386 -1.023 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.594 -3.336 -3.253 1.00 0.00 H new ATOM 299 N LYS A 18 7.557 1.619 -0.904 1.00 0.00 N ATOM 300 CA LYS A 18 8.351 1.647 -2.128 1.00 0.00 C ATOM 301 C LYS A 18 9.802 2.006 -1.803 1.00 0.00 C ATOM 302 O LYS A 18 10.722 1.627 -2.527 1.00 0.00 O ATOM 303 CB LYS A 18 7.768 2.667 -3.118 1.00 0.00 C ATOM 304 CG LYS A 18 8.521 2.610 -4.456 1.00 0.00 C ATOM 305 CD LYS A 18 7.891 1.546 -5.362 1.00 0.00 C ATOM 306 CE LYS A 18 8.834 1.245 -6.529 1.00 0.00 C ATOM 307 NZ LYS A 18 8.095 0.499 -7.585 1.00 0.00 N ATOM 0 H LYS A 18 6.918 2.405 -0.785 1.00 0.00 H new ATOM 0 HA LYS A 18 8.323 0.658 -2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.710 2.461 -3.280 1.00 0.00 H new ATOM 0 HB3 LYS A 18 7.837 3.670 -2.698 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.487 3.584 -4.945 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.572 2.377 -4.283 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.698 0.637 -4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.930 1.896 -5.738 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.233 2.174 -6.937 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.684 0.658 -6.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.736 0.294 -8.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.735 -0.394 -7.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.298 1.075 -7.924 1.00 0.00 H new ATOM 321 N ARG A 19 10.001 2.751 -0.713 1.00 0.00 N ATOM 322 CA ARG A 19 11.348 3.163 -0.323 1.00 0.00 C ATOM 323 C ARG A 19 11.963 2.209 0.708 1.00 0.00 C ATOM 324 O ARG A 19 13.180 2.204 0.897 1.00 0.00 O ATOM 325 CB ARG A 19 11.323 4.606 0.214 1.00 0.00 C ATOM 326 CG ARG A 19 11.112 4.618 1.729 1.00 0.00 C ATOM 327 CD ARG A 19 10.728 6.032 2.188 1.00 0.00 C ATOM 328 NE ARG A 19 11.432 6.389 3.420 1.00 0.00 N ATOM 329 CZ ARG A 19 11.573 5.532 4.430 1.00 0.00 C ATOM 330 NH1 ARG A 19 11.017 4.352 4.379 1.00 0.00 N ATOM 331 NH2 ARG A 19 12.253 5.882 5.488 1.00 0.00 N ATOM 0 H ARG A 19 9.258 3.076 -0.094 1.00 0.00 H new ATOM 0 HA ARG A 19 11.980 3.124 -1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 19 12.260 5.106 -0.031 1.00 0.00 H new ATOM 0 HB3 ARG A 19 10.525 5.166 -0.273 1.00 0.00 H new ATOM 0 HG2 ARG A 19 10.328 3.911 2.002 1.00 0.00 H new ATOM 0 HG3 ARG A 19 12.022 4.296 2.235 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.969 6.751 1.405 1.00 0.00 H new ATOM 0 HD3 ARG A 19 9.652 6.086 2.350 1.00 0.00 H new ATOM 0 HE ARG A 19 11.828 7.325 3.508 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.470 4.081 3.562 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.129 3.701 5.156 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.674 6.809 5.540 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.363 5.228 6.263 1.00 0.00 H new ATOM 345 N ILE A 20 11.139 1.386 1.364 1.00 0.00 N ATOM 346 CA ILE A 20 11.670 0.435 2.345 1.00 0.00 C ATOM 347 C ILE A 20 12.009 -0.883 1.655 1.00 0.00 C ATOM 348 O ILE A 20 13.064 -1.472 1.892 1.00 0.00 O ATOM 349 CB ILE A 20 10.667 0.184 3.496 1.00 0.00 C ATOM 350 CG1 ILE A 20 9.752 -1.008 3.172 1.00 0.00 C ATOM 351 CG2 ILE A 20 9.802 1.428 3.729 1.00 0.00 C ATOM 352 CD1 ILE A 20 8.629 -1.088 4.214 1.00 0.00 C ATOM 0 H ILE A 20 10.127 1.358 1.239 1.00 0.00 H new ATOM 0 HA ILE A 20 12.573 0.867 2.777 1.00 0.00 H new ATOM 0 HB ILE A 20 11.240 -0.038 4.396 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.329 -0.895 2.174 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.328 -1.933 3.171 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.101 1.237 4.542 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.441 2.271 3.992 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.248 1.662 2.820 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.980 -1.933 3.985 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.062 -1.221 5.206 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.047 -0.167 4.193 1.00 0.00 H new ATOM 364 N VAL A 21 11.099 -1.333 0.803 1.00 0.00 N ATOM 365 CA VAL A 21 11.287 -2.584 0.073 1.00 0.00 C ATOM 366 C VAL A 21 12.186 -2.371 -1.141 1.00 0.00 C ATOM 367 O VAL A 21 12.077 -3.079 -2.142 1.00 0.00 O ATOM 368 CB VAL A 21 9.923 -3.121 -0.380 1.00 0.00 C ATOM 369 CG1 VAL A 21 9.468 -2.384 -1.651 1.00 0.00 C ATOM 370 CG2 VAL A 21 10.030 -4.626 -0.665 1.00 0.00 C ATOM 0 H VAL A 21 10.223 -0.853 0.598 1.00 0.00 H new ATOM 0 HA VAL A 21 11.766 -3.306 0.734 1.00 0.00 H new ATOM 0 HB VAL A 21 9.192 -2.954 0.411 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.499 -2.770 -1.968 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.384 -1.317 -1.443 1.00 0.00 H new ATOM 0 HG13 VAL A 21 10.198 -2.542 -2.444 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.060 -5.005 -0.987 1.00 0.00 H new ATOM 0 HG22 VAL A 21 10.765 -4.796 -1.452 1.00 0.00 H new ATOM 0 HG23 VAL A 21 10.341 -5.147 0.241 1.00 0.00 H new ATOM 380 N GLN A 22 13.068 -1.390 -1.048 1.00 0.00 N ATOM 381 CA GLN A 22 13.976 -1.088 -2.147 1.00 0.00 C ATOM 382 C GLN A 22 14.659 -2.355 -2.646 1.00 0.00 C ATOM 383 O GLN A 22 15.750 -2.705 -2.196 1.00 0.00 O ATOM 384 CB GLN A 22 15.025 -0.076 -1.688 1.00 0.00 C ATOM 385 CG GLN A 22 14.360 1.292 -1.487 1.00 0.00 C ATOM 386 CD GLN A 22 14.475 2.127 -2.759 1.00 0.00 C ATOM 387 OE1 GLN A 22 15.580 2.471 -3.178 1.00 0.00 O ATOM 388 NE2 GLN A 22 13.393 2.476 -3.400 1.00 0.00 N ATOM 0 H GLN A 22 13.176 -0.791 -0.229 1.00 0.00 H new ATOM 0 HA GLN A 22 13.398 -0.663 -2.968 1.00 0.00 H new ATOM 0 HB2 GLN A 22 15.485 -0.409 -0.758 1.00 0.00 H new ATOM 0 HB3 GLN A 22 15.822 -0.000 -2.428 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.310 1.159 -1.224 1.00 0.00 H new ATOM 0 HG3 GLN A 22 14.833 1.815 -0.656 1.00 0.00 H new ATOM 0 HE21 GLN A 22 12.478 2.190 -3.051 1.00 0.00 H new ATOM 0 HE22 GLN A 22 13.462 3.035 -4.250 1.00 0.00 H new ATOM 397 N ARG A 23 14.007 -3.039 -3.582 1.00 0.00 N ATOM 398 CA ARG A 23 14.556 -4.269 -4.141 1.00 0.00 C ATOM 399 C ARG A 23 16.032 -4.089 -4.481 1.00 0.00 C ATOM 400 O ARG A 23 16.838 -4.830 -3.942 1.00 0.00 O ATOM 401 CB ARG A 23 13.785 -4.658 -5.403 1.00 0.00 C ATOM 402 CG ARG A 23 12.328 -4.973 -5.041 1.00 0.00 C ATOM 403 CD ARG A 23 12.262 -6.241 -4.175 1.00 0.00 C ATOM 404 NE ARG A 23 11.153 -7.099 -4.597 1.00 0.00 N ATOM 405 CZ ARG A 23 9.953 -6.607 -4.899 1.00 0.00 C ATOM 406 NH1 ARG A 23 9.704 -5.334 -4.754 1.00 0.00 N ATOM 407 NH2 ARG A 23 9.013 -7.407 -5.321 1.00 0.00 N ATOM 408 OXT ARG A 23 16.335 -3.215 -5.275 1.00 0.00 O ATOM 0 H ARG A 23 13.103 -2.764 -3.967 1.00 0.00 H new ATOM 0 HA ARG A 23 14.459 -5.060 -3.397 1.00 0.00 H new ATOM 0 HB2 ARG A 23 13.822 -3.846 -6.129 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.249 -5.526 -5.872 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.889 -4.133 -4.503 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.741 -5.112 -5.949 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.201 -6.789 -4.251 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.137 -5.966 -3.128 1.00 0.00 H new ATOM 0 HE ARG A 23 11.304 -8.106 -4.662 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.431 -4.708 -4.407 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.782 -4.965 -4.988 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.199 -8.405 -5.419 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.092 -7.034 -5.553 1.00 0.00 H new TER 422 ARG A 23