USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 232 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 172:sc= -1.61! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.17 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.758 4.169 0.480 1.00 0.00 N ATOM 2 CA PHE A 1 -9.317 3.099 -0.395 1.00 0.00 C ATOM 3 C PHE A 1 -8.961 1.719 0.163 1.00 0.00 C ATOM 4 O PHE A 1 -7.829 1.457 0.520 1.00 0.00 O ATOM 5 CB PHE A 1 -8.655 3.316 -1.757 1.00 0.00 C ATOM 6 CG PHE A 1 -9.098 2.232 -2.710 1.00 0.00 C ATOM 7 CD1 PHE A 1 -10.444 1.850 -2.758 1.00 0.00 C ATOM 8 CD2 PHE A 1 -8.163 1.609 -3.545 1.00 0.00 C ATOM 9 CE1 PHE A 1 -10.855 0.846 -3.642 1.00 0.00 C ATOM 10 CE2 PHE A 1 -8.575 0.604 -4.430 1.00 0.00 C ATOM 11 CZ PHE A 1 -9.921 0.222 -4.478 1.00 0.00 C ATOM 0 H1 PHE A 1 -9.006 5.101 0.091 1.00 0.00 H new ATOM 0 H2 PHE A 1 -9.154 4.077 1.437 1.00 0.00 H new ATOM 0 H3 PHE A 1 -7.723 4.077 0.523 1.00 0.00 H new ATOM 0 HA PHE A 1 -10.404 3.143 -0.459 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -8.925 4.295 -2.152 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -7.570 3.302 -1.652 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -11.165 2.330 -2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -7.124 1.903 -3.507 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -11.894 0.552 -3.679 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -7.854 0.124 -5.075 1.00 0.00 H new ATOM 0 HZ PHE A 1 -10.239 -0.553 -5.159 1.00 0.00 H new ATOM 23 N LYS A 2 -9.917 0.834 0.240 1.00 0.00 N ATOM 24 CA LYS A 2 -9.631 -0.528 0.775 1.00 0.00 C ATOM 25 C LYS A 2 -8.625 -1.250 -0.127 1.00 0.00 C ATOM 26 O LYS A 2 -8.174 -0.717 -1.121 1.00 0.00 O ATOM 27 CB LYS A 2 -10.979 -1.250 0.759 1.00 0.00 C ATOM 28 CG LYS A 2 -11.914 -0.606 1.785 1.00 0.00 C ATOM 29 CD LYS A 2 -11.186 -0.462 3.122 1.00 0.00 C ATOM 30 CE LYS A 2 -12.209 -0.360 4.254 1.00 0.00 C ATOM 31 NZ LYS A 2 -11.398 -0.319 5.503 1.00 0.00 N ATOM 0 H LYS A 2 -10.883 0.995 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 2 -9.197 -0.497 1.774 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.421 -1.196 -0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.841 -2.306 0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.242 0.371 1.431 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.809 -1.216 1.910 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -10.532 -1.318 3.285 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -10.553 0.425 3.109 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.823 0.535 4.152 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.887 -1.213 4.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.031 -0.249 6.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.829 -1.187 5.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.767 0.507 5.480 1.00 0.00 H new ATOM 45 N CYS A 3 -8.269 -2.459 0.214 1.00 0.00 N ATOM 46 CA CYS A 3 -7.293 -3.211 -0.624 1.00 0.00 C ATOM 47 C CYS A 3 -7.126 -4.634 -0.104 1.00 0.00 C ATOM 48 O CYS A 3 -7.980 -5.167 0.577 1.00 0.00 O ATOM 49 CB CYS A 3 -5.978 -2.448 -0.494 1.00 0.00 C ATOM 50 SG CYS A 3 -5.098 -2.507 -2.071 1.00 0.00 S ATOM 0 H CYS A 3 -8.611 -2.957 1.035 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.624 -3.285 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.171 -1.413 -0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.366 -2.886 0.294 1.00 0.00 H new ATOM 55 N ARG A 4 -6.028 -5.252 -0.426 1.00 0.00 N ATOM 56 CA ARG A 4 -5.800 -6.650 0.042 1.00 0.00 C ATOM 57 C ARG A 4 -4.312 -7.025 -0.024 1.00 0.00 C ATOM 58 O ARG A 4 -3.832 -7.812 0.767 1.00 0.00 O ATOM 59 CB ARG A 4 -6.624 -7.517 -0.916 1.00 0.00 C ATOM 60 CG ARG A 4 -6.088 -8.952 -0.921 1.00 0.00 C ATOM 61 CD ARG A 4 -4.934 -9.058 -1.922 1.00 0.00 C ATOM 62 NE ARG A 4 -5.050 -10.426 -2.498 1.00 0.00 N ATOM 63 CZ ARG A 4 -4.067 -11.274 -2.371 1.00 0.00 C ATOM 64 NH1 ARG A 4 -3.865 -11.871 -1.227 1.00 0.00 N ATOM 65 NH2 ARG A 4 -3.285 -11.526 -3.384 1.00 0.00 N ATOM 0 H ARG A 4 -5.278 -4.854 -0.991 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.095 -6.785 1.083 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.671 -7.513 -0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.582 -7.101 -1.923 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.746 -9.228 0.076 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.883 -9.648 -1.189 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.012 -8.295 -2.697 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.971 -8.916 -1.431 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.899 -10.700 -2.992 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.476 -11.674 -0.434 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.097 -12.534 -1.127 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.442 -11.060 -4.278 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.517 -12.189 -3.283 1.00 0.00 H new ATOM 79 N ARG A 5 -3.578 -6.489 -0.962 1.00 0.00 N ATOM 80 CA ARG A 5 -2.132 -6.854 -1.056 1.00 0.00 C ATOM 81 C ARG A 5 -1.255 -5.627 -1.316 1.00 0.00 C ATOM 82 O ARG A 5 -0.836 -5.379 -2.429 1.00 0.00 O ATOM 83 CB ARG A 5 -2.046 -7.823 -2.237 1.00 0.00 C ATOM 84 CG ARG A 5 -1.532 -9.179 -1.748 1.00 0.00 C ATOM 85 CD ARG A 5 -0.567 -9.762 -2.781 1.00 0.00 C ATOM 86 NE ARG A 5 0.766 -9.734 -2.119 1.00 0.00 N ATOM 87 CZ ARG A 5 1.714 -8.971 -2.592 1.00 0.00 C ATOM 88 NH1 ARG A 5 2.146 -9.147 -3.811 1.00 0.00 N ATOM 89 NH2 ARG A 5 2.229 -8.032 -1.846 1.00 0.00 N ATOM 0 H ARG A 5 -3.910 -5.823 -1.659 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.773 -7.291 -0.124 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.027 -7.939 -2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.379 -7.423 -3.001 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.028 -9.064 -0.788 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.367 -9.861 -1.590 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.850 -10.778 -3.057 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.565 -9.172 -3.697 1.00 0.00 H new ATOM 0 HE ARG A 5 0.939 -10.311 -1.296 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.743 -9.881 -4.394 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.887 -8.551 -4.181 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.891 -7.894 -0.894 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.970 -7.436 -2.215 1.00 0.00 H new ATOM 103 N TRP A 6 -0.953 -4.868 -0.298 1.00 0.00 N ATOM 104 CA TRP A 6 -0.088 -3.683 -0.491 1.00 0.00 C ATOM 105 C TRP A 6 1.317 -4.134 -0.901 1.00 0.00 C ATOM 106 O TRP A 6 2.128 -4.496 -0.073 1.00 0.00 O ATOM 107 CB TRP A 6 -0.067 -3.001 0.873 1.00 0.00 C ATOM 108 CG TRP A 6 -1.431 -2.502 1.169 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.451 -3.251 1.613 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.932 -1.155 1.037 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.564 -2.443 1.760 1.00 0.00 N ATOM 112 CE2 TRP A 6 -3.288 -1.134 1.419 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.334 0.034 0.624 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -4.034 0.045 1.391 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -2.072 1.228 0.592 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.422 1.234 0.976 1.00 0.00 C ATOM 0 H TRP A 6 -1.271 -5.023 0.659 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.446 -3.013 -1.273 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.255 -3.702 1.643 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.647 -2.177 0.874 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.410 -4.310 1.821 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.475 -2.773 2.080 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.296 0.037 0.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.073 0.040 1.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.599 2.145 0.271 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.988 2.154 0.951 1.00 0.00 H new ATOM 127 N GLN A 7 1.609 -4.130 -2.173 1.00 0.00 N ATOM 128 CA GLN A 7 2.959 -4.572 -2.627 1.00 0.00 C ATOM 129 C GLN A 7 3.968 -3.424 -2.507 1.00 0.00 C ATOM 130 O GLN A 7 3.970 -2.502 -3.298 1.00 0.00 O ATOM 131 CB GLN A 7 2.763 -4.984 -4.090 1.00 0.00 C ATOM 132 CG GLN A 7 4.109 -4.976 -4.820 1.00 0.00 C ATOM 133 CD GLN A 7 4.188 -6.180 -5.759 1.00 0.00 C ATOM 134 OE1 GLN A 7 3.398 -6.304 -6.674 1.00 0.00 O ATOM 135 NE2 GLN A 7 5.114 -7.080 -5.572 1.00 0.00 N ATOM 0 H GLN A 7 0.973 -3.841 -2.916 1.00 0.00 H new ATOM 0 HA GLN A 7 3.354 -5.390 -2.024 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.318 -5.978 -4.140 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.070 -4.300 -4.580 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.222 -4.052 -5.387 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.926 -5.010 -4.099 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.778 -6.977 -4.804 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.174 -7.887 -6.194 1.00 0.00 H new ATOM 144 N TRP A 8 4.826 -3.477 -1.523 1.00 0.00 N ATOM 145 CA TRP A 8 5.835 -2.396 -1.349 1.00 0.00 C ATOM 146 C TRP A 8 6.509 -2.073 -2.685 1.00 0.00 C ATOM 147 O TRP A 8 7.330 -2.823 -3.173 1.00 0.00 O ATOM 148 CB TRP A 8 6.849 -2.962 -0.364 1.00 0.00 C ATOM 149 CG TRP A 8 6.383 -2.673 1.023 1.00 0.00 C ATOM 150 CD1 TRP A 8 5.879 -3.586 1.869 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.358 -1.404 1.728 1.00 0.00 C ATOM 152 NE1 TRP A 8 5.549 -2.963 3.056 1.00 0.00 N ATOM 153 CE2 TRP A 8 5.828 -1.615 3.020 1.00 0.00 C ATOM 154 CE3 TRP A 8 6.742 -0.106 1.375 1.00 0.00 C ATOM 155 CZ2 TRP A 8 5.684 -0.569 3.932 1.00 0.00 C ATOM 156 CZ3 TRP A 8 6.601 0.953 2.286 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.074 0.722 3.564 1.00 0.00 C ATOM 0 H TRP A 8 4.870 -4.225 -0.831 1.00 0.00 H new ATOM 0 HA TRP A 8 5.387 -1.469 -0.991 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.958 -4.037 -0.510 1.00 0.00 H new ATOM 0 HB3 TRP A 8 7.829 -2.517 -0.533 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.752 -4.637 1.655 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.147 -3.443 3.862 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.150 0.083 0.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.275 -0.755 4.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.900 1.951 2.001 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.970 1.539 4.262 1.00 0.00 H new ATOM 168 N ARG A 9 6.174 -0.960 -3.275 1.00 0.00 N ATOM 169 CA ARG A 9 6.802 -0.591 -4.575 1.00 0.00 C ATOM 170 C ARG A 9 8.196 -0.014 -4.329 1.00 0.00 C ATOM 171 O ARG A 9 8.663 0.047 -3.208 1.00 0.00 O ATOM 172 CB ARG A 9 5.879 0.469 -5.174 1.00 0.00 C ATOM 173 CG ARG A 9 4.606 -0.198 -5.699 1.00 0.00 C ATOM 174 CD ARG A 9 4.007 0.654 -6.820 1.00 0.00 C ATOM 175 NE ARG A 9 4.773 0.278 -8.040 1.00 0.00 N ATOM 176 CZ ARG A 9 4.512 0.858 -9.179 1.00 0.00 C ATOM 177 NH1 ARG A 9 4.600 2.156 -9.287 1.00 0.00 N ATOM 178 NH2 ARG A 9 4.161 0.141 -10.211 1.00 0.00 N ATOM 0 H ARG A 9 5.494 -0.291 -2.915 1.00 0.00 H new ATOM 0 HA ARG A 9 6.920 -1.446 -5.241 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.627 1.214 -4.420 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.387 0.993 -5.983 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.833 -1.198 -6.070 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.884 -0.314 -4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.943 0.452 -6.944 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.106 1.718 -6.604 1.00 0.00 H new ATOM 0 HE ARG A 9 5.502 -0.433 -7.985 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.873 2.718 -8.480 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.396 2.609 -10.178 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.091 -0.873 -10.127 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.957 0.595 -11.102 1.00 0.00 H new ATOM 192 N MET A 10 8.870 0.407 -5.362 1.00 0.00 N ATOM 193 CA MET A 10 10.236 0.971 -5.175 1.00 0.00 C ATOM 194 C MET A 10 10.150 2.449 -4.788 1.00 0.00 C ATOM 195 O MET A 10 9.187 3.128 -5.084 1.00 0.00 O ATOM 196 CB MET A 10 10.935 0.821 -6.528 1.00 0.00 C ATOM 197 CG MET A 10 10.514 -0.490 -7.199 1.00 0.00 C ATOM 198 SD MET A 10 11.729 -0.941 -8.462 1.00 0.00 S ATOM 199 CE MET A 10 10.900 -0.155 -9.866 1.00 0.00 C ATOM 0 H MET A 10 8.536 0.385 -6.325 1.00 0.00 H new ATOM 0 HA MET A 10 10.778 0.458 -4.381 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.683 1.664 -7.171 1.00 0.00 H new ATOM 0 HB3 MET A 10 12.016 0.837 -6.391 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.436 -1.283 -6.455 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.528 -0.379 -7.651 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.488 -0.312 -10.770 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.911 -0.593 -9.996 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.801 0.914 -9.678 1.00 0.00 H new ATOM 209 N LYS A 11 11.157 2.948 -4.130 1.00 0.00 N ATOM 210 CA LYS A 11 11.153 4.381 -3.718 1.00 0.00 C ATOM 211 C LYS A 11 12.574 4.846 -3.415 1.00 0.00 C ATOM 212 O LYS A 11 13.537 4.310 -3.925 1.00 0.00 O ATOM 213 CB LYS A 11 10.287 4.433 -2.461 1.00 0.00 C ATOM 214 CG LYS A 11 9.060 5.307 -2.724 1.00 0.00 C ATOM 215 CD LYS A 11 9.156 6.588 -1.892 1.00 0.00 C ATOM 216 CE LYS A 11 8.637 6.319 -0.478 1.00 0.00 C ATOM 217 NZ LYS A 11 7.466 7.224 -0.319 1.00 0.00 N ATOM 0 H LYS A 11 11.988 2.423 -3.858 1.00 0.00 H new ATOM 0 HA LYS A 11 10.767 5.034 -4.501 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.977 3.427 -2.178 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.862 4.836 -1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.997 5.553 -3.784 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.151 4.762 -2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.190 6.932 -1.852 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.574 7.382 -2.359 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.349 5.275 -0.355 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.402 6.528 0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.055 7.097 0.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.772 8.211 -0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.751 6.997 -1.040 1.00 0.00 H new ATOM 231 N LYS A 12 12.704 5.847 -2.596 1.00 0.00 N ATOM 232 CA LYS A 12 14.062 6.370 -2.253 1.00 0.00 C ATOM 233 C LYS A 12 14.972 5.241 -1.763 1.00 0.00 C ATOM 234 O LYS A 12 14.701 4.072 -1.954 1.00 0.00 O ATOM 235 CB LYS A 12 13.845 7.390 -1.133 1.00 0.00 C ATOM 236 CG LYS A 12 12.675 8.312 -1.487 1.00 0.00 C ATOM 237 CD LYS A 12 13.037 9.756 -1.133 1.00 0.00 C ATOM 238 CE LYS A 12 11.988 10.703 -1.721 1.00 0.00 C ATOM 239 NZ LYS A 12 11.680 11.662 -0.623 1.00 0.00 N ATOM 0 H LYS A 12 11.928 6.331 -2.145 1.00 0.00 H new ATOM 0 HA LYS A 12 14.544 6.815 -3.123 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.642 6.875 -0.194 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.751 7.978 -0.984 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.445 8.234 -2.550 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.781 8.007 -0.944 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.085 9.876 -0.051 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.024 10.001 -1.524 1.00 0.00 H new ATOM 0 HE2 LYS A 12 12.371 11.220 -2.601 1.00 0.00 H new ATOM 0 HE3 LYS A 12 11.096 10.160 -2.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.967 12.345 -0.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.311 11.142 0.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 12.547 12.169 -0.352 1.00 0.00 H new ATOM 253 N LEU A 13 16.061 5.593 -1.145 1.00 0.00 N ATOM 254 CA LEU A 13 17.016 4.568 -0.650 1.00 0.00 C ATOM 255 C LEU A 13 16.469 3.839 0.582 1.00 0.00 C ATOM 256 O LEU A 13 15.926 4.441 1.486 1.00 0.00 O ATOM 257 CB LEU A 13 18.277 5.352 -0.287 1.00 0.00 C ATOM 258 CG LEU A 13 17.963 6.313 0.860 1.00 0.00 C ATOM 259 CD1 LEU A 13 18.791 5.931 2.089 1.00 0.00 C ATOM 260 CD2 LEU A 13 18.313 7.742 0.436 1.00 0.00 C ATOM 0 H LEU A 13 16.333 6.558 -0.960 1.00 0.00 H new ATOM 0 HA LEU A 13 17.201 3.799 -1.400 1.00 0.00 H new ATOM 0 HB2 LEU A 13 19.073 4.667 0.005 1.00 0.00 H new ATOM 0 HB3 LEU A 13 18.636 5.907 -1.154 1.00 0.00 H new ATOM 0 HG LEU A 13 16.902 6.253 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 13 18.567 6.616 2.906 1.00 0.00 H new ATOM 0 HD12 LEU A 13 18.545 4.913 2.391 1.00 0.00 H new ATOM 0 HD13 LEU A 13 19.852 5.991 1.846 1.00 0.00 H new ATOM 0 HD21 LEU A 13 18.090 8.429 1.252 1.00 0.00 H new ATOM 0 HD22 LEU A 13 19.374 7.800 0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 13 17.725 8.016 -0.440 1.00 0.00 H new ATOM 272 N GLY A 14 16.630 2.543 0.626 1.00 0.00 N ATOM 273 CA GLY A 14 16.147 1.759 1.799 1.00 0.00 C ATOM 274 C GLY A 14 14.744 2.211 2.203 1.00 0.00 C ATOM 275 O GLY A 14 14.463 2.424 3.365 1.00 0.00 O ATOM 0 H GLY A 14 17.078 1.991 -0.105 1.00 0.00 H new ATOM 0 HA2 GLY A 14 16.137 0.697 1.555 1.00 0.00 H new ATOM 0 HA3 GLY A 14 16.832 1.887 2.637 1.00 0.00 H new ATOM 279 N ALA A 15 13.859 2.351 1.260 1.00 0.00 N ATOM 280 CA ALA A 15 12.474 2.781 1.607 1.00 0.00 C ATOM 281 C ALA A 15 11.510 2.472 0.460 1.00 0.00 C ATOM 282 O ALA A 15 11.386 3.236 -0.471 1.00 0.00 O ATOM 283 CB ALA A 15 12.567 4.286 1.837 1.00 0.00 C ATOM 0 H ALA A 15 14.030 2.188 0.268 1.00 0.00 H new ATOM 0 HA ALA A 15 12.095 2.257 2.484 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.583 4.676 2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.264 4.487 2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.921 4.772 0.928 1.00 0.00 H new ATOM 289 N PRO A 16 10.854 1.355 0.582 1.00 0.00 N ATOM 290 CA PRO A 16 9.874 0.922 -0.443 1.00 0.00 C ATOM 291 C PRO A 16 8.576 1.726 -0.307 1.00 0.00 C ATOM 292 O PRO A 16 8.430 2.543 0.581 1.00 0.00 O ATOM 293 CB PRO A 16 9.642 -0.552 -0.108 1.00 0.00 C ATOM 294 CG PRO A 16 9.969 -0.679 1.347 1.00 0.00 C ATOM 295 CD PRO A 16 10.973 0.396 1.682 1.00 0.00 C ATOM 0 HA PRO A 16 10.220 1.073 -1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 16 8.611 -0.844 -0.307 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.278 -1.198 -0.713 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.070 -0.566 1.953 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.378 -1.666 1.563 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.752 0.862 2.642 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.983 -0.009 1.749 1.00 0.00 H new ATOM 303 N SER A 17 7.627 1.493 -1.174 1.00 0.00 N ATOM 304 CA SER A 17 6.333 2.234 -1.088 1.00 0.00 C ATOM 305 C SER A 17 5.163 1.259 -1.254 1.00 0.00 C ATOM 306 O SER A 17 4.803 0.892 -2.354 1.00 0.00 O ATOM 307 CB SER A 17 6.361 3.234 -2.244 1.00 0.00 C ATOM 308 OG SER A 17 7.437 2.916 -3.119 1.00 0.00 O ATOM 0 H SER A 17 7.691 0.821 -1.939 1.00 0.00 H new ATOM 0 HA SER A 17 6.207 2.733 -0.127 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.416 3.206 -2.787 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.478 4.247 -1.860 1.00 0.00 H new ATOM 0 HG SER A 17 7.384 3.477 -3.921 1.00 0.00 H new ATOM 314 N ILE A 18 4.571 0.829 -0.172 1.00 0.00 N ATOM 315 CA ILE A 18 3.431 -0.128 -0.280 1.00 0.00 C ATOM 316 C ILE A 18 2.161 0.606 -0.730 1.00 0.00 C ATOM 317 O ILE A 18 1.632 1.450 -0.034 1.00 0.00 O ATOM 318 CB ILE A 18 3.293 -0.748 1.128 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.105 -2.259 0.997 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.098 -0.162 1.885 1.00 0.00 C ATOM 321 CD1 ILE A 18 2.973 -2.882 2.387 1.00 0.00 C ATOM 0 H ILE A 18 4.826 1.097 0.778 1.00 0.00 H new ATOM 0 HA ILE A 18 3.597 -0.905 -1.027 1.00 0.00 H new ATOM 0 HB ILE A 18 4.200 -0.520 1.688 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.216 -2.475 0.405 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.953 -2.697 0.470 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.031 -0.621 2.871 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.229 0.915 1.994 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.182 -0.362 1.329 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.839 -3.960 2.292 1.00 0.00 H new ATOM 0 HD12 ILE A 18 3.875 -2.678 2.964 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.111 -2.453 2.898 1.00 0.00 H new ATOM 333 N THR A 19 1.673 0.286 -1.897 1.00 0.00 N ATOM 334 CA THR A 19 0.441 0.954 -2.402 1.00 0.00 C ATOM 335 C THR A 19 -0.733 -0.024 -2.350 1.00 0.00 C ATOM 336 O THR A 19 -0.703 -0.998 -1.629 1.00 0.00 O ATOM 337 CB THR A 19 0.759 1.334 -3.849 1.00 0.00 C ATOM 338 OG1 THR A 19 -0.382 1.944 -4.437 1.00 0.00 O ATOM 339 CG2 THR A 19 1.131 0.078 -4.639 1.00 0.00 C ATOM 0 H THR A 19 2.076 -0.411 -2.524 1.00 0.00 H new ATOM 0 HA THR A 19 0.164 1.825 -1.808 1.00 0.00 H new ATOM 0 HB THR A 19 1.596 2.032 -3.866 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.180 2.190 -5.364 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.357 0.350 -5.670 1.00 0.00 H new ATOM 0 HG22 THR A 19 2.005 -0.390 -4.187 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.296 -0.622 -4.624 1.00 0.00 H new ATOM 347 N CYS A 20 -1.762 0.223 -3.106 1.00 0.00 N ATOM 348 CA CYS A 20 -2.929 -0.703 -3.090 1.00 0.00 C ATOM 349 C CYS A 20 -2.972 -1.519 -4.385 1.00 0.00 C ATOM 350 O CYS A 20 -3.021 -0.973 -5.470 1.00 0.00 O ATOM 351 CB CYS A 20 -4.153 0.207 -2.991 1.00 0.00 C ATOM 352 SG CYS A 20 -5.652 -0.806 -3.007 1.00 0.00 S ATOM 0 H CYS A 20 -1.848 1.023 -3.733 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.882 -1.415 -2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.109 0.797 -2.076 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.166 0.910 -3.824 1.00 0.00 H new ATOM 357 N VAL A 21 -2.955 -2.822 -4.287 1.00 0.00 N ATOM 358 CA VAL A 21 -2.996 -3.655 -5.525 1.00 0.00 C ATOM 359 C VAL A 21 -4.273 -4.489 -5.551 1.00 0.00 C ATOM 360 O VAL A 21 -4.330 -5.561 -6.120 1.00 0.00 O ATOM 361 CB VAL A 21 -1.740 -4.549 -5.477 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.582 -3.795 -4.821 1.00 0.00 C ATOM 363 CG2 VAL A 21 -2.020 -5.817 -4.666 1.00 0.00 C ATOM 0 H VAL A 21 -2.915 -3.343 -3.411 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.001 -3.046 -6.429 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.475 -4.818 -6.499 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.299 -4.436 -4.792 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.359 -2.897 -5.397 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.860 -3.514 -3.805 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.125 -6.438 -4.641 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.301 -5.544 -3.649 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.834 -6.373 -5.130 1.00 0.00 H new ATOM 373 N ARG A 22 -5.296 -3.987 -4.938 1.00 0.00 N ATOM 374 CA ARG A 22 -6.595 -4.716 -4.911 1.00 0.00 C ATOM 375 C ARG A 22 -7.728 -3.758 -4.536 1.00 0.00 C ATOM 376 O ARG A 22 -7.556 -2.868 -3.727 1.00 0.00 O ATOM 377 CB ARG A 22 -6.426 -5.795 -3.841 1.00 0.00 C ATOM 378 CG ARG A 22 -7.481 -6.885 -4.047 1.00 0.00 C ATOM 379 CD ARG A 22 -6.789 -8.209 -4.379 1.00 0.00 C ATOM 380 NE ARG A 22 -7.711 -8.897 -5.324 1.00 0.00 N ATOM 381 CZ ARG A 22 -7.282 -9.272 -6.498 1.00 0.00 C ATOM 382 NH1 ARG A 22 -6.766 -8.396 -7.315 1.00 0.00 N ATOM 383 NH2 ARG A 22 -7.369 -10.525 -6.855 1.00 0.00 N ATOM 0 H ARG A 22 -5.294 -3.093 -4.447 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.848 -5.145 -5.881 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.426 -6.226 -3.898 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.528 -5.357 -2.848 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -8.087 -6.995 -3.147 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -8.157 -6.603 -4.854 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.812 -8.041 -4.832 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.626 -8.806 -3.481 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.678 -9.075 -5.054 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.698 -7.417 -7.036 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.431 -8.690 -8.232 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.772 -11.210 -6.216 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.034 -10.818 -7.773 1.00 0.00 H new ATOM 397 N ARG A 23 -8.884 -3.932 -5.111 1.00 0.00 N ATOM 398 CA ARG A 23 -10.019 -3.031 -4.781 1.00 0.00 C ATOM 399 C ARG A 23 -11.012 -3.747 -3.862 1.00 0.00 C ATOM 400 O ARG A 23 -12.187 -3.841 -4.155 1.00 0.00 O ATOM 401 CB ARG A 23 -10.661 -2.716 -6.128 1.00 0.00 C ATOM 402 CG ARG A 23 -9.624 -2.070 -7.047 1.00 0.00 C ATOM 403 CD ARG A 23 -10.307 -1.581 -8.326 1.00 0.00 C ATOM 404 NE ARG A 23 -9.667 -2.355 -9.425 1.00 0.00 N ATOM 405 CZ ARG A 23 -9.720 -1.914 -10.651 1.00 0.00 C ATOM 406 NH1 ARG A 23 -9.590 -0.638 -10.892 1.00 0.00 N ATOM 407 NH2 ARG A 23 -9.904 -2.748 -11.638 1.00 0.00 N ATOM 0 H ARG A 23 -9.091 -4.660 -5.795 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.701 -2.130 -4.256 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.046 -3.629 -6.582 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -11.509 -2.045 -5.991 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.142 -1.235 -6.538 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.842 -2.789 -7.292 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.382 -1.759 -8.292 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.165 -0.509 -8.464 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.187 -3.231 -9.219 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.447 0.015 -10.121 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.631 -0.293 -11.851 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.006 -3.745 -11.451 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.945 -2.402 -12.597 1.00 0.00 H new ATOM 421 N ALA A 24 -10.547 -4.252 -2.754 1.00 0.00 N ATOM 422 CA ALA A 24 -11.464 -4.963 -1.816 1.00 0.00 C ATOM 423 C ALA A 24 -12.593 -4.029 -1.372 1.00 0.00 C ATOM 424 O ALA A 24 -12.357 -2.935 -0.899 1.00 0.00 O ATOM 425 CB ALA A 24 -10.587 -5.349 -0.623 1.00 0.00 C ATOM 0 H ALA A 24 -9.573 -4.204 -2.456 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.933 -5.833 -2.276 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.189 -5.878 0.115 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.777 -5.995 -0.961 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.169 -4.449 -0.172 1.00 0.00 H new ATOM 431 N PHE A 25 -13.819 -4.453 -1.524 1.00 0.00 N ATOM 432 CA PHE A 25 -14.964 -3.592 -1.114 1.00 0.00 C ATOM 433 C PHE A 25 -14.665 -2.907 0.223 1.00 0.00 C ATOM 434 O PHE A 25 -15.295 -1.901 0.505 1.00 0.00 O ATOM 435 CB PHE A 25 -16.148 -4.550 -0.971 1.00 0.00 C ATOM 436 CG PHE A 25 -15.721 -5.761 -0.177 1.00 0.00 C ATOM 437 CD1 PHE A 25 -15.668 -5.698 1.221 1.00 0.00 C ATOM 438 CD2 PHE A 25 -15.381 -6.948 -0.837 1.00 0.00 C ATOM 439 CE1 PHE A 25 -15.274 -6.821 1.958 1.00 0.00 C ATOM 440 CE2 PHE A 25 -14.986 -8.071 -0.100 1.00 0.00 C ATOM 441 CZ PHE A 25 -14.933 -8.008 1.297 1.00 0.00 C ATOM 442 OXT PHE A 25 -13.810 -3.400 0.940 1.00 0.00 O ATOM 0 H PHE A 25 -14.076 -5.359 -1.915 1.00 0.00 H new ATOM 0 HA PHE A 25 -15.162 -2.801 -1.837 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -16.977 -4.049 -0.472 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -16.505 -4.854 -1.955 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -15.931 -4.783 1.731 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -15.423 -6.997 -1.915 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -15.233 -6.772 3.036 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -14.722 -8.986 -0.610 1.00 0.00 H new ATOM 0 HZ PHE A 25 -14.629 -8.875 1.865 1.00 0.00 H new TER 452 PHE A 25