USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 229 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 19 SER OG : rot 180:sc= -0.764 USER MOD Set 1.2: A 22 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.017) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0551) USER MOD Single : A 9 THR OG1 : rot 76:sc= -2.43! USER MOD Single : A 11 LYS NZ :NH3+ 158:sc=-0.00425 (180deg=-0.398) USER MOD Single : A 16 GLN : amide:sc=-0.000145 K(o=-0.00014,f=1.1) USER MOD Single : A 18 SER OG : rot -150:sc= -1.89 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0918) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.589 15.535 -2.319 1.00 0.00 N ATOM 2 CA PRO A 1 -1.359 14.643 -3.489 1.00 0.00 C ATOM 3 C PRO A 1 -2.394 14.878 -4.590 1.00 0.00 C ATOM 4 O PRO A 1 -2.118 15.567 -5.573 1.00 0.00 O ATOM 5 CB PRO A 1 -1.421 13.203 -2.987 1.00 0.00 C ATOM 6 CG PRO A 1 -1.853 13.324 -1.565 1.00 0.00 C ATOM 7 CD PRO A 1 -1.444 14.704 -1.112 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.519 15.953 -2.360 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.917 16.302 -2.312 1.00 0.00 H new ATOM 0 HA PRO A 1 -0.385 14.856 -3.930 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -2.127 12.610 -3.568 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -0.451 12.712 -3.067 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -2.931 13.189 -1.474 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -1.382 12.558 -0.949 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -2.080 15.063 -0.302 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -0.419 14.715 -0.741 1.00 0.00 H new ATOM 17 N LEU A 2 -3.586 14.312 -4.417 1.00 0.00 N ATOM 18 CA LEU A 2 -4.656 14.473 -5.392 1.00 0.00 C ATOM 19 C LEU A 2 -5.868 15.141 -4.723 1.00 0.00 C ATOM 20 O LEU A 2 -5.762 16.273 -4.248 1.00 0.00 O ATOM 21 CB LEU A 2 -5.017 13.108 -6.014 1.00 0.00 C ATOM 22 CG LEU A 2 -3.925 12.041 -5.940 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.979 11.323 -4.600 1.00 0.00 C ATOM 24 CD2 LEU A 2 -4.081 11.050 -7.083 1.00 0.00 C ATOM 0 H LEU A 2 -3.833 13.739 -3.610 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.323 15.121 -6.203 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.908 12.726 -5.516 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.279 13.263 -7.061 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.953 12.526 -6.032 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.196 10.566 -4.561 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.828 12.043 -3.795 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.952 10.845 -4.482 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.297 10.295 -7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.056 10.568 -7.016 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.001 11.576 -8.034 1.00 0.00 H new ATOM 36 N SER A 3 -7.005 14.451 -4.659 1.00 0.00 N ATOM 37 CA SER A 3 -8.193 14.989 -4.021 1.00 0.00 C ATOM 38 C SER A 3 -8.820 13.925 -3.131 1.00 0.00 C ATOM 39 O SER A 3 -9.642 14.221 -2.262 1.00 0.00 O ATOM 40 CB SER A 3 -9.202 15.458 -5.072 1.00 0.00 C ATOM 41 OG SER A 3 -8.543 15.962 -6.222 1.00 0.00 O ATOM 0 H SER A 3 -7.123 13.514 -5.045 1.00 0.00 H new ATOM 0 HA SER A 3 -7.909 15.847 -3.412 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.850 14.628 -5.355 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.842 16.232 -4.647 1.00 0.00 H new ATOM 0 HG SER A 3 -9.209 16.254 -6.879 1.00 0.00 H new ATOM 47 N ARG A 4 -8.431 12.676 -3.376 1.00 0.00 N ATOM 48 CA ARG A 4 -8.944 11.543 -2.636 1.00 0.00 C ATOM 49 C ARG A 4 -7.845 10.857 -1.849 1.00 0.00 C ATOM 50 O ARG A 4 -8.065 10.329 -0.759 1.00 0.00 O ATOM 51 CB ARG A 4 -9.545 10.558 -3.629 1.00 0.00 C ATOM 52 CG ARG A 4 -8.513 9.701 -4.360 1.00 0.00 C ATOM 53 CD ARG A 4 -8.920 9.472 -5.803 1.00 0.00 C ATOM 54 NE ARG A 4 -10.095 8.610 -5.914 1.00 0.00 N ATOM 55 CZ ARG A 4 -10.442 7.969 -7.027 1.00 0.00 C ATOM 56 NH1 ARG A 4 -9.702 8.082 -8.124 1.00 0.00 N ATOM 57 NH2 ARG A 4 -11.530 7.211 -7.044 1.00 0.00 N ATOM 0 H ARG A 4 -7.751 12.429 -4.095 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.696 11.891 -1.928 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.237 9.902 -3.100 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.129 11.111 -4.365 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.540 10.190 -4.326 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.406 8.742 -3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.129 10.431 -6.277 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.089 9.023 -6.346 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.684 8.493 -5.089 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.863 8.662 -8.116 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.972 7.588 -8.975 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.101 7.119 -6.204 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.796 6.720 -7.897 1.00 0.00 H new ATOM 71 N GLY A 5 -6.671 10.841 -2.443 1.00 0.00 N ATOM 72 CA GLY A 5 -5.538 10.188 -1.841 1.00 0.00 C ATOM 73 C GLY A 5 -5.398 8.775 -2.356 1.00 0.00 C ATOM 74 O GLY A 5 -4.998 7.876 -1.618 1.00 0.00 O ATOM 0 H GLY A 5 -6.480 11.276 -3.346 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.630 10.751 -2.058 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.653 10.175 -0.757 1.00 0.00 H new ATOM 78 N LYS A 6 -5.740 8.578 -3.633 1.00 0.00 N ATOM 79 CA LYS A 6 -5.660 7.258 -4.242 1.00 0.00 C ATOM 80 C LYS A 6 -4.260 6.697 -4.158 1.00 0.00 C ATOM 81 O LYS A 6 -4.057 5.492 -4.291 1.00 0.00 O ATOM 82 CB LYS A 6 -6.121 7.271 -5.675 1.00 0.00 C ATOM 83 CG LYS A 6 -5.472 8.350 -6.529 1.00 0.00 C ATOM 84 CD LYS A 6 -4.756 7.756 -7.731 1.00 0.00 C ATOM 85 CE LYS A 6 -5.600 7.855 -8.991 1.00 0.00 C ATOM 86 NZ LYS A 6 -4.841 7.443 -10.204 1.00 0.00 N ATOM 0 H LYS A 6 -6.072 9.314 -4.257 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.331 6.613 -3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.914 6.298 -6.120 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.202 7.408 -5.696 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.233 9.053 -6.869 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.763 8.915 -5.925 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.810 8.275 -7.885 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.518 6.711 -7.533 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.484 7.226 -8.886 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.950 8.880 -9.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.453 7.525 -11.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.011 8.059 -10.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.528 6.457 -10.099 1.00 0.00 H new ATOM 100 N LYS A 7 -3.297 7.561 -3.870 1.00 0.00 N ATOM 101 CA LYS A 7 -1.925 7.117 -3.681 1.00 0.00 C ATOM 102 C LYS A 7 -1.935 5.986 -2.665 1.00 0.00 C ATOM 103 O LYS A 7 -1.041 5.143 -2.607 1.00 0.00 O ATOM 104 CB LYS A 7 -1.068 8.269 -3.173 1.00 0.00 C ATOM 105 CG LYS A 7 -1.394 8.714 -1.752 1.00 0.00 C ATOM 106 CD LYS A 7 -2.199 10.002 -1.742 1.00 0.00 C ATOM 107 CE LYS A 7 -2.901 10.209 -0.410 1.00 0.00 C ATOM 108 NZ LYS A 7 -1.939 10.264 0.724 1.00 0.00 N ATOM 0 H LYS A 7 -3.439 8.565 -3.763 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.505 6.773 -4.626 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.020 7.974 -3.217 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.188 9.119 -3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.955 7.930 -1.244 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.469 8.858 -1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.539 10.846 -1.942 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.937 9.977 -2.544 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.476 11.134 -0.443 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.611 9.399 -0.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.447 10.507 1.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.481 9.337 0.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.216 10.986 0.531 1.00 0.00 H new ATOM 122 N TRP A 8 -3.004 5.999 -1.885 1.00 0.00 N ATOM 123 CA TRP A 8 -3.247 4.991 -0.854 1.00 0.00 C ATOM 124 C TRP A 8 -3.680 3.718 -1.529 1.00 0.00 C ATOM 125 O TRP A 8 -3.277 2.632 -1.163 1.00 0.00 O ATOM 126 CB TRP A 8 -4.330 5.440 0.156 1.00 0.00 C ATOM 127 CG TRP A 8 -5.743 5.080 -0.243 1.00 0.00 C ATOM 128 CD1 TRP A 8 -6.350 5.424 -1.399 1.00 0.00 C ATOM 129 CD2 TRP A 8 -6.714 4.315 0.494 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.622 4.932 -1.454 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.878 4.251 -0.299 1.00 0.00 C ATOM 132 CE3 TRP A 8 -6.721 3.675 1.735 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -9.026 3.579 0.111 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -7.856 3.006 2.138 1.00 0.00 C ATOM 135 CH2 TRP A 8 -8.994 2.965 1.331 1.00 0.00 C ATOM 0 H TRP A 8 -3.733 6.710 -1.946 1.00 0.00 H new ATOM 0 HA TRP A 8 -2.325 4.841 -0.292 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -4.114 4.991 1.126 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -4.265 6.521 0.283 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.889 6.012 -2.179 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -8.273 5.053 -2.230 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -5.848 3.704 2.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.908 3.544 -0.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -7.865 2.505 3.095 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -9.869 2.436 1.679 1.00 0.00 H new ATOM 146 N THR A 9 -4.503 3.894 -2.535 1.00 0.00 N ATOM 147 CA THR A 9 -5.025 2.803 -3.313 1.00 0.00 C ATOM 148 C THR A 9 -3.908 2.121 -4.044 1.00 0.00 C ATOM 149 O THR A 9 -3.886 0.912 -4.233 1.00 0.00 O ATOM 150 CB THR A 9 -6.079 3.338 -4.278 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.372 2.859 -3.950 1.00 0.00 O ATOM 152 CG2 THR A 9 -5.804 2.993 -5.720 1.00 0.00 C ATOM 0 H THR A 9 -4.831 4.811 -2.838 1.00 0.00 H new ATOM 0 HA THR A 9 -5.495 2.066 -2.661 1.00 0.00 H new ATOM 0 HB THR A 9 -6.033 4.422 -4.169 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.713 3.346 -3.171 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.593 3.405 -6.349 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.844 3.415 -6.018 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.776 1.910 -5.836 1.00 0.00 H new ATOM 160 N GLU A 10 -2.961 2.899 -4.422 1.00 0.00 N ATOM 161 CA GLU A 10 -1.822 2.381 -5.093 1.00 0.00 C ATOM 162 C GLU A 10 -1.197 1.277 -4.270 1.00 0.00 C ATOM 163 O GLU A 10 -0.941 0.173 -4.747 1.00 0.00 O ATOM 164 CB GLU A 10 -0.852 3.539 -5.275 1.00 0.00 C ATOM 165 CG GLU A 10 0.615 3.187 -5.047 1.00 0.00 C ATOM 166 CD GLU A 10 1.056 1.922 -5.767 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.476 1.600 -6.823 1.00 0.00 O ATOM 168 OE2 GLU A 10 1.977 1.245 -5.261 1.00 0.00 O ATOM 0 H GLU A 10 -2.951 3.909 -4.277 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.090 1.954 -6.060 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.964 3.933 -6.285 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.130 4.339 -4.589 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.236 4.019 -5.379 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.789 3.066 -3.978 1.00 0.00 H new ATOM 175 N LYS A 11 -0.950 1.621 -3.037 1.00 0.00 N ATOM 176 CA LYS A 11 -0.341 0.727 -2.080 1.00 0.00 C ATOM 177 C LYS A 11 -1.340 -0.048 -1.297 1.00 0.00 C ATOM 178 O LYS A 11 -1.070 -1.145 -0.812 1.00 0.00 O ATOM 179 CB LYS A 11 0.473 1.516 -1.116 1.00 0.00 C ATOM 180 CG LYS A 11 -0.171 2.835 -0.745 1.00 0.00 C ATOM 181 CD LYS A 11 -0.140 3.068 0.746 1.00 0.00 C ATOM 182 CE LYS A 11 -0.920 1.993 1.484 1.00 0.00 C ATOM 183 NZ LYS A 11 -0.259 1.600 2.759 1.00 0.00 N ATOM 0 H LYS A 11 -1.168 2.543 -2.659 1.00 0.00 H new ATOM 0 HA LYS A 11 0.268 0.026 -2.651 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.630 0.927 -0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.456 1.706 -1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.347 3.649 -1.252 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.203 2.848 -1.095 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.893 3.076 1.094 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.561 4.048 0.973 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.926 2.355 1.694 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.024 1.117 0.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.960 1.171 3.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.495 0.912 2.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.151 2.442 3.212 1.00 0.00 H new ATOM 197 N LEU A 12 -2.458 0.573 -1.094 1.00 0.00 N ATOM 198 CA LEU A 12 -3.472 -0.022 -0.289 1.00 0.00 C ATOM 199 C LEU A 12 -4.580 -0.612 -1.125 1.00 0.00 C ATOM 200 O LEU A 12 -5.292 -1.504 -0.670 1.00 0.00 O ATOM 201 CB LEU A 12 -3.912 0.980 0.777 1.00 0.00 C ATOM 202 CG LEU A 12 -5.360 1.397 0.805 1.00 0.00 C ATOM 203 CD1 LEU A 12 -5.884 1.546 -0.591 1.00 0.00 C ATOM 204 CD2 LEU A 12 -6.172 0.407 1.604 1.00 0.00 C ATOM 0 H LEU A 12 -2.690 1.490 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.078 -0.887 0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.668 0.558 1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.308 1.880 0.658 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.445 2.367 1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.931 1.847 -0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.305 2.305 -1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.798 0.594 -1.116 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.216 0.719 1.617 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.094 -0.580 1.148 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.793 0.366 2.625 1.00 0.00 H new ATOM 216 N ALA A 13 -4.687 -0.175 -2.373 1.00 0.00 N ATOM 217 CA ALA A 13 -5.692 -0.775 -3.245 1.00 0.00 C ATOM 218 C ALA A 13 -5.064 -1.991 -3.856 1.00 0.00 C ATOM 219 O ALA A 13 -5.743 -2.880 -4.369 1.00 0.00 O ATOM 220 CB ALA A 13 -6.225 0.153 -4.320 1.00 0.00 C ATOM 0 H ALA A 13 -4.118 0.560 -2.793 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.568 -1.020 -2.644 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.966 -0.374 -4.921 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.688 1.022 -3.853 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.404 0.479 -4.959 1.00 0.00 H new ATOM 226 N ARG A 14 -3.743 -2.050 -3.727 1.00 0.00 N ATOM 227 CA ARG A 14 -3.005 -3.194 -4.199 1.00 0.00 C ATOM 228 C ARG A 14 -3.157 -4.286 -3.170 1.00 0.00 C ATOM 229 O ARG A 14 -2.909 -5.463 -3.433 1.00 0.00 O ATOM 230 CB ARG A 14 -1.542 -2.836 -4.291 1.00 0.00 C ATOM 231 CG ARG A 14 -1.046 -2.287 -2.968 1.00 0.00 C ATOM 232 CD ARG A 14 0.244 -2.924 -2.511 1.00 0.00 C ATOM 233 NE ARG A 14 1.084 -3.384 -3.624 1.00 0.00 N ATOM 234 CZ ARG A 14 1.470 -2.624 -4.657 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.155 -1.333 -4.719 1.00 0.00 N ATOM 236 NH2 ARG A 14 2.195 -3.161 -5.629 1.00 0.00 N ATOM 0 H ARG A 14 -3.173 -1.319 -3.301 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.372 -3.510 -5.176 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.962 -3.717 -4.566 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.391 -2.097 -5.078 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.901 -1.211 -3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.811 -2.442 -2.207 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.805 -2.206 -1.913 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.015 -3.770 -1.862 1.00 0.00 H new ATOM 0 HE ARG A 14 1.397 -4.355 -3.609 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.610 -0.905 -3.971 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.459 -0.772 -5.515 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.455 -4.146 -5.587 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.493 -2.589 -6.419 1.00 0.00 H new ATOM 250 N PHE A 15 -3.532 -3.858 -1.965 1.00 0.00 N ATOM 251 CA PHE A 15 -3.679 -4.764 -0.855 1.00 0.00 C ATOM 252 C PHE A 15 -5.122 -4.846 -0.392 1.00 0.00 C ATOM 253 O PHE A 15 -5.487 -5.717 0.397 1.00 0.00 O ATOM 254 CB PHE A 15 -2.738 -4.315 0.257 1.00 0.00 C ATOM 255 CG PHE A 15 -3.154 -3.126 1.054 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.457 -2.949 1.477 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.203 -2.198 1.433 1.00 0.00 C ATOM 258 CE1 PHE A 15 -4.797 -1.898 2.259 1.00 0.00 C ATOM 259 CE2 PHE A 15 -2.541 -1.128 2.203 1.00 0.00 C ATOM 260 CZ PHE A 15 -3.845 -0.977 2.632 1.00 0.00 C ATOM 0 H PHE A 15 -3.737 -2.884 -1.745 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.410 -5.775 -1.162 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.600 -5.151 0.942 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.765 -4.102 -0.187 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.215 -3.659 1.180 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.179 -2.323 1.114 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.818 -1.782 2.591 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.792 -0.400 2.478 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.116 -0.140 3.258 1.00 0.00 H new ATOM 270 N GLN A 16 -5.940 -3.931 -0.893 1.00 0.00 N ATOM 271 CA GLN A 16 -7.355 -3.881 -0.552 1.00 0.00 C ATOM 272 C GLN A 16 -8.063 -5.201 -0.886 1.00 0.00 C ATOM 273 O GLN A 16 -9.273 -5.337 -0.696 1.00 0.00 O ATOM 274 CB GLN A 16 -8.003 -2.710 -1.290 1.00 0.00 C ATOM 275 CG GLN A 16 -8.383 -3.005 -2.736 1.00 0.00 C ATOM 276 CD GLN A 16 -9.873 -2.882 -2.986 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.679 -3.553 -2.343 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.246 -2.020 -3.926 1.00 0.00 N ATOM 0 H GLN A 16 -5.643 -3.205 -1.545 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.454 -3.733 0.523 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.898 -2.406 -0.747 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.317 -1.863 -1.274 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.850 -2.319 -3.395 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.057 -4.013 -2.995 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.543 -1.484 -4.435 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.236 -1.894 -4.139 1.00 0.00 H new ATOM 287 N ARG A 17 -7.297 -6.168 -1.376 1.00 0.00 N ATOM 288 CA ARG A 17 -7.813 -7.482 -1.730 1.00 0.00 C ATOM 289 C ARG A 17 -8.719 -8.031 -0.642 1.00 0.00 C ATOM 290 O ARG A 17 -9.859 -8.419 -0.893 1.00 0.00 O ATOM 291 CB ARG A 17 -6.650 -8.454 -1.960 1.00 0.00 C ATOM 292 CG ARG A 17 -5.353 -8.066 -1.246 1.00 0.00 C ATOM 293 CD ARG A 17 -4.339 -9.197 -1.275 1.00 0.00 C ATOM 294 NE ARG A 17 -4.019 -9.679 0.066 1.00 0.00 N ATOM 295 CZ ARG A 17 -4.664 -10.671 0.678 1.00 0.00 C ATOM 296 NH1 ARG A 17 -5.666 -11.299 0.073 1.00 0.00 N ATOM 297 NH2 ARG A 17 -4.306 -11.038 1.900 1.00 0.00 N ATOM 0 H ARG A 17 -6.296 -6.061 -1.539 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.397 -7.377 -2.645 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.951 -9.447 -1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.455 -8.522 -3.030 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.927 -7.182 -1.720 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.572 -7.799 -0.212 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.731 -10.020 -1.872 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.427 -8.854 -1.764 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.253 -9.227 0.566 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.947 -11.023 -0.868 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.154 -12.057 0.549 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.537 -10.561 2.371 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.799 -11.797 2.369 1.00 0.00 H new ATOM 311 N SER A 18 -8.190 -8.054 0.564 1.00 0.00 N ATOM 312 CA SER A 18 -8.929 -8.553 1.718 1.00 0.00 C ATOM 313 C SER A 18 -9.601 -7.419 2.476 1.00 0.00 C ATOM 314 O SER A 18 -10.338 -7.654 3.434 1.00 0.00 O ATOM 315 CB SER A 18 -8.009 -9.306 2.664 1.00 0.00 C ATOM 316 OG SER A 18 -7.058 -10.080 1.955 1.00 0.00 O ATOM 0 H SER A 18 -7.246 -7.732 0.777 1.00 0.00 H new ATOM 0 HA SER A 18 -9.695 -9.230 1.341 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.493 -8.598 3.312 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.601 -9.956 3.309 1.00 0.00 H new ATOM 0 HG SER A 18 -6.820 -10.870 2.484 1.00 0.00 H new ATOM 322 N SER A 19 -9.357 -6.191 2.039 1.00 0.00 N ATOM 323 CA SER A 19 -9.957 -5.025 2.681 1.00 0.00 C ATOM 324 C SER A 19 -11.482 -5.121 2.665 1.00 0.00 C ATOM 325 O SER A 19 -12.171 -4.322 3.300 1.00 0.00 O ATOM 326 CB SER A 19 -9.517 -3.745 1.975 1.00 0.00 C ATOM 327 OG SER A 19 -8.314 -3.241 2.530 1.00 0.00 O ATOM 0 H SER A 19 -8.751 -5.975 1.247 1.00 0.00 H new ATOM 0 HA SER A 19 -9.618 -4.999 3.717 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.375 -3.943 0.912 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.302 -2.993 2.057 1.00 0.00 H new ATOM 0 HG SER A 19 -8.054 -2.422 2.058 1.00 0.00 H new ATOM 333 N ALA A 20 -12.000 -6.102 1.932 1.00 0.00 N ATOM 334 CA ALA A 20 -13.440 -6.308 1.824 1.00 0.00 C ATOM 335 C ALA A 20 -14.092 -6.416 3.194 1.00 0.00 C ATOM 336 O ALA A 20 -15.216 -5.961 3.401 1.00 0.00 O ATOM 337 CB ALA A 20 -13.729 -7.556 1.007 1.00 0.00 C ATOM 0 H ALA A 20 -11.440 -6.770 1.402 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.865 -5.441 1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -14.807 -7.701 0.933 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -13.308 -7.442 0.008 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -13.280 -8.422 1.494 1.00 0.00 H new ATOM 343 N LYS A 21 -13.364 -7.001 4.128 1.00 0.00 N ATOM 344 CA LYS A 21 -13.839 -7.155 5.489 1.00 0.00 C ATOM 345 C LYS A 21 -12.814 -6.594 6.449 1.00 0.00 C ATOM 346 O LYS A 21 -12.171 -7.312 7.215 1.00 0.00 O ATOM 347 CB LYS A 21 -14.132 -8.611 5.826 1.00 0.00 C ATOM 348 CG LYS A 21 -13.821 -9.594 4.705 1.00 0.00 C ATOM 349 CD LYS A 21 -14.950 -9.655 3.688 1.00 0.00 C ATOM 350 CE LYS A 21 -14.555 -10.469 2.466 1.00 0.00 C ATOM 351 NZ LYS A 21 -14.841 -11.919 2.648 1.00 0.00 N ATOM 0 H LYS A 21 -12.431 -7.381 3.965 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.775 -6.604 5.584 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -13.554 -8.890 6.707 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -15.185 -8.704 6.092 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.897 -9.299 4.207 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.654 -10.586 5.125 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.834 -10.095 4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.220 -8.644 3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.094 -10.099 1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.492 -10.331 2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.557 -12.439 1.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.307 -12.278 3.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.859 -12.054 2.814 1.00 0.00 H new ATOM 365 N LYS A 22 -12.686 -5.299 6.382 1.00 0.00 N ATOM 366 CA LYS A 22 -11.753 -4.558 7.223 1.00 0.00 C ATOM 367 C LYS A 22 -12.492 -3.620 8.177 1.00 0.00 C ATOM 368 O LYS A 22 -11.918 -3.136 9.153 1.00 0.00 O ATOM 369 CB LYS A 22 -10.779 -3.757 6.357 1.00 0.00 C ATOM 370 CG LYS A 22 -9.586 -3.216 7.128 1.00 0.00 C ATOM 371 CD LYS A 22 -8.356 -3.101 6.241 1.00 0.00 C ATOM 372 CE LYS A 22 -8.337 -1.782 5.487 1.00 0.00 C ATOM 373 NZ LYS A 22 -6.992 -1.487 4.919 1.00 0.00 N ATOM 0 H LYS A 22 -13.223 -4.713 5.743 1.00 0.00 H new ATOM 0 HA LYS A 22 -11.194 -5.280 7.818 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.420 -4.391 5.546 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.313 -2.925 5.898 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.831 -2.237 7.541 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.368 -3.872 7.971 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.457 -3.186 6.851 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.339 -3.928 5.531 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.072 -1.813 4.683 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.633 -0.976 6.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.041 -0.623 4.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.311 -1.348 5.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.684 -2.283 4.325 1.00 0.00 H new ATOM 387 N LYS A 23 -13.767 -3.375 7.896 1.00 0.00 N ATOM 388 CA LYS A 23 -14.582 -2.507 8.735 1.00 0.00 C ATOM 389 C LYS A 23 -15.960 -3.121 8.945 1.00 0.00 C ATOM 390 O LYS A 23 -16.983 -2.511 8.636 1.00 0.00 O ATOM 391 CB LYS A 23 -14.711 -1.112 8.109 1.00 0.00 C ATOM 392 CG LYS A 23 -14.801 -1.115 6.588 1.00 0.00 C ATOM 393 CD LYS A 23 -16.223 -0.876 6.109 1.00 0.00 C ATOM 394 CE LYS A 23 -16.379 -1.217 4.637 1.00 0.00 C ATOM 395 NZ LYS A 23 -16.372 -2.687 4.403 1.00 0.00 N ATOM 0 H LYS A 23 -14.258 -3.766 7.092 1.00 0.00 H new ATOM 0 HA LYS A 23 -14.091 -2.404 9.703 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -15.599 -0.626 8.513 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.853 -0.511 8.410 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -14.146 -0.343 6.183 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -14.443 -2.070 6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.913 -1.480 6.699 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -16.493 0.167 6.272 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.312 -0.795 4.264 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -15.571 -0.755 4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.697 -2.886 3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.407 -3.054 4.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.008 -3.150 5.084 1.00 0.00 H new ATOM 409 N ARG A 24 -15.971 -4.334 9.479 1.00 0.00 N ATOM 410 CA ARG A 24 -17.217 -5.046 9.740 1.00 0.00 C ATOM 411 C ARG A 24 -17.207 -5.666 11.133 1.00 0.00 C ATOM 412 O ARG A 24 -16.309 -6.491 11.405 1.00 0.00 O ATOM 413 CB ARG A 24 -17.438 -6.132 8.686 1.00 0.00 C ATOM 414 CG ARG A 24 -17.706 -5.583 7.293 1.00 0.00 C ATOM 415 CD ARG A 24 -19.109 -5.924 6.817 1.00 0.00 C ATOM 416 NE ARG A 24 -20.136 -5.325 7.665 1.00 0.00 N ATOM 417 CZ ARG A 24 -21.404 -5.163 7.293 1.00 0.00 C ATOM 418 NH1 ARG A 24 -21.805 -5.553 6.089 1.00 0.00 N ATOM 419 NH2 ARG A 24 -22.274 -4.608 8.126 1.00 0.00 N ATOM 420 OXT ARG A 24 -18.097 -5.324 11.939 1.00 0.00 O ATOM 0 H ARG A 24 -15.130 -4.848 9.741 1.00 0.00 H new ATOM 0 HA ARG A 24 -18.035 -4.328 9.688 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.560 -6.776 8.651 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -18.279 -6.756 8.990 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -17.575 -4.501 7.297 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.975 -5.990 6.594 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -19.238 -5.577 5.792 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -19.235 -7.007 6.806 1.00 0.00 H new ATOM 0 HE ARG A 24 -19.866 -5.012 8.598 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -21.140 -5.979 5.443 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -22.778 -5.426 5.810 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -21.972 -4.305 9.052 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -23.245 -4.484 7.841 1.00 0.00 H new TER 434 ARG A 24