USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 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+ 172:sc= -0.0887 (180deg=-0.183) USER MOD Single : A 2 LYS NZ :NH3+ -142:sc= -0.0905 (180deg=-0.868) 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 174:sc= -2.3! USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -12.637 0.746 0.612 1.00 0.00 N ATOM 2 CA PHE A 1 -11.538 0.375 -0.325 1.00 0.00 C ATOM 3 C PHE A 1 -10.423 -0.353 0.430 1.00 0.00 C ATOM 4 O PHE A 1 -9.313 -0.475 -0.049 1.00 0.00 O ATOM 5 CB PHE A 1 -11.029 1.704 -0.884 1.00 0.00 C ATOM 6 CG PHE A 1 -9.896 1.445 -1.848 1.00 0.00 C ATOM 7 CD1 PHE A 1 -10.172 1.076 -3.171 1.00 0.00 C ATOM 8 CD2 PHE A 1 -8.569 1.573 -1.420 1.00 0.00 C ATOM 9 CE1 PHE A 1 -9.122 0.836 -4.064 1.00 0.00 C ATOM 10 CE2 PHE A 1 -7.519 1.333 -2.315 1.00 0.00 C ATOM 11 CZ PHE A 1 -7.795 0.964 -3.636 1.00 0.00 C ATOM 0 H1 PHE A 1 -13.322 1.355 0.120 1.00 0.00 H new ATOM 0 H2 PHE A 1 -13.116 -0.115 0.944 1.00 0.00 H new ATOM 0 H3 PHE A 1 -12.241 1.258 1.426 1.00 0.00 H new ATOM 0 HA PHE A 1 -11.877 -0.296 -1.115 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -11.838 2.231 -1.390 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -10.689 2.346 -0.071 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -11.195 0.977 -3.502 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -8.355 1.857 -0.400 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -9.335 0.552 -5.084 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -6.495 1.433 -1.985 1.00 0.00 H new ATOM 0 HZ PHE A 1 -6.985 0.778 -4.325 1.00 0.00 H new ATOM 23 N LYS A 2 -10.710 -0.839 1.607 1.00 0.00 N ATOM 24 CA LYS A 2 -9.665 -1.560 2.391 1.00 0.00 C ATOM 25 C LYS A 2 -8.873 -2.499 1.477 1.00 0.00 C ATOM 26 O LYS A 2 -9.336 -3.560 1.111 1.00 0.00 O ATOM 27 CB LYS A 2 -10.438 -2.359 3.440 1.00 0.00 C ATOM 28 CG LYS A 2 -11.418 -3.305 2.743 1.00 0.00 C ATOM 29 CD LYS A 2 -12.641 -3.525 3.636 1.00 0.00 C ATOM 30 CE LYS A 2 -12.704 -4.993 4.064 1.00 0.00 C ATOM 31 NZ LYS A 2 -12.938 -5.750 2.803 1.00 0.00 N ATOM 0 H LYS A 2 -11.621 -0.769 2.060 1.00 0.00 H new ATOM 0 HA LYS A 2 -8.946 -0.879 2.846 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -9.746 -2.928 4.061 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -10.978 -1.682 4.102 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -11.725 -2.886 1.785 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.932 -4.258 2.533 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.584 -2.881 4.514 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.550 -3.252 3.100 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.777 -5.304 4.545 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.508 -5.161 4.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.589 -6.539 2.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.354 -5.117 2.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -12.034 -6.123 2.449 1.00 0.00 H new ATOM 45 N CYS A 3 -7.683 -2.115 1.103 1.00 0.00 N ATOM 46 CA CYS A 3 -6.864 -2.986 0.212 1.00 0.00 C ATOM 47 C CYS A 3 -6.669 -4.361 0.840 1.00 0.00 C ATOM 48 O CYS A 3 -7.395 -4.765 1.726 1.00 0.00 O ATOM 49 CB CYS A 3 -5.519 -2.279 0.082 1.00 0.00 C ATOM 50 SG CYS A 3 -4.890 -2.497 -1.598 1.00 0.00 S ATOM 0 H CYS A 3 -7.242 -1.236 1.376 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.345 -3.138 -0.754 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.630 -1.218 0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.810 -2.685 0.804 1.00 0.00 H new ATOM 55 N ARG A 4 -5.694 -5.084 0.374 1.00 0.00 N ATOM 56 CA ARG A 4 -5.446 -6.441 0.928 1.00 0.00 C ATOM 57 C ARG A 4 -3.974 -6.852 0.786 1.00 0.00 C ATOM 58 O ARG A 4 -3.458 -7.607 1.586 1.00 0.00 O ATOM 59 CB ARG A 4 -6.338 -7.355 0.097 1.00 0.00 C ATOM 60 CG ARG A 4 -5.825 -7.407 -1.343 1.00 0.00 C ATOM 61 CD ARG A 4 -4.887 -8.605 -1.513 1.00 0.00 C ATOM 62 NE ARG A 4 -5.722 -9.795 -1.192 1.00 0.00 N ATOM 63 CZ ARG A 4 -6.367 -10.416 -2.141 1.00 0.00 C ATOM 64 NH1 ARG A 4 -5.746 -10.755 -3.238 1.00 0.00 N ATOM 65 NH2 ARG A 4 -7.631 -10.699 -1.994 1.00 0.00 N ATOM 0 H ARG A 4 -5.057 -4.794 -0.368 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.664 -6.489 1.995 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.348 -8.357 0.526 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.365 -6.990 0.114 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.663 -7.488 -2.035 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.299 -6.484 -1.586 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.496 -8.659 -2.529 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.029 -8.533 -0.845 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.790 -10.125 -0.229 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.757 -10.534 -3.353 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.250 -11.241 -3.980 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.116 -10.435 -1.137 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.135 -11.184 -2.736 1.00 0.00 H new ATOM 79 N ARG A 5 -3.292 -6.382 -0.225 1.00 0.00 N ATOM 80 CA ARG A 5 -1.862 -6.781 -0.395 1.00 0.00 C ATOM 81 C ARG A 5 -0.981 -5.579 -0.743 1.00 0.00 C ATOM 82 O ARG A 5 -0.590 -5.393 -1.878 1.00 0.00 O ATOM 83 CB ARG A 5 -1.867 -7.783 -1.550 1.00 0.00 C ATOM 84 CG ARG A 5 -1.683 -9.199 -1.000 1.00 0.00 C ATOM 85 CD ARG A 5 -1.671 -10.199 -2.158 1.00 0.00 C ATOM 86 NE ARG A 5 -1.071 -11.438 -1.589 1.00 0.00 N ATOM 87 CZ ARG A 5 0.220 -11.622 -1.644 1.00 0.00 C ATOM 88 NH1 ARG A 5 1.024 -10.596 -1.697 1.00 0.00 N ATOM 89 NH2 ARG A 5 0.706 -12.833 -1.646 1.00 0.00 N ATOM 0 H ARG A 5 -3.657 -5.746 -0.934 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.455 -7.201 0.525 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.805 -7.715 -2.100 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.068 -7.548 -2.253 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.751 -9.264 -0.439 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.489 -9.439 -0.307 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.678 -10.383 -2.531 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.084 -9.825 -2.997 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.669 -12.142 -1.157 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.644 -9.650 -1.695 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.033 -10.740 -1.740 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.077 -13.635 -1.605 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.715 -12.978 -1.689 1.00 0.00 H new ATOM 103 N TRP A 6 -0.650 -4.768 0.225 1.00 0.00 N ATOM 104 CA TRP A 6 0.217 -3.598 -0.054 1.00 0.00 C ATOM 105 C TRP A 6 1.615 -4.069 -0.465 1.00 0.00 C ATOM 106 O TRP A 6 2.431 -4.415 0.367 1.00 0.00 O ATOM 107 CB TRP A 6 0.261 -2.837 1.264 1.00 0.00 C ATOM 108 CG TRP A 6 -1.087 -2.286 1.521 1.00 0.00 C ATOM 109 CD1 TRP A 6 -2.090 -2.945 2.120 1.00 0.00 C ATOM 110 CD2 TRP A 6 -1.593 -0.980 1.176 1.00 0.00 C ATOM 111 NE1 TRP A 6 -3.197 -2.118 2.166 1.00 0.00 N ATOM 112 CE2 TRP A 6 -2.935 -0.887 1.596 1.00 0.00 C ATOM 113 CE3 TRP A 6 -1.012 0.119 0.543 1.00 0.00 C ATOM 114 CZ2 TRP A 6 -3.683 0.274 1.393 1.00 0.00 C ATOM 115 CZ3 TRP A 6 -1.753 1.294 0.333 1.00 0.00 C ATOM 116 CH2 TRP A 6 -3.089 1.370 0.758 1.00 0.00 C ATOM 0 H TRP A 6 -0.945 -4.869 1.196 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.154 -2.978 -0.870 1.00 0.00 H new ATOM 0 HB2 TRP A 6 0.563 -3.499 2.076 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.997 -2.035 1.216 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -2.041 -3.954 2.503 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.095 -2.384 2.570 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.015 0.066 0.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -4.710 0.326 1.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.294 2.140 -0.156 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.658 2.274 0.595 1.00 0.00 H new ATOM 127 N GLN A 7 1.896 -4.097 -1.738 1.00 0.00 N ATOM 128 CA GLN A 7 3.240 -4.558 -2.195 1.00 0.00 C ATOM 129 C GLN A 7 4.241 -3.397 -2.183 1.00 0.00 C ATOM 130 O GLN A 7 4.169 -2.493 -2.993 1.00 0.00 O ATOM 131 CB GLN A 7 3.017 -5.069 -3.621 1.00 0.00 C ATOM 132 CG GLN A 7 4.357 -5.157 -4.355 1.00 0.00 C ATOM 133 CD GLN A 7 4.390 -6.425 -5.209 1.00 0.00 C ATOM 134 OE1 GLN A 7 4.519 -7.517 -4.692 1.00 0.00 O ATOM 135 NE2 GLN A 7 4.280 -6.326 -6.506 1.00 0.00 N ATOM 0 H GLN A 7 1.255 -3.821 -2.482 1.00 0.00 H new ATOM 0 HA GLN A 7 3.654 -5.329 -1.545 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.541 -6.049 -3.596 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.342 -4.400 -4.155 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.497 -4.278 -4.985 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.177 -5.168 -3.637 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.172 -5.409 -6.940 1.00 0.00 H new ATOM 0 HE22 GLN A 7 4.302 -7.165 -7.085 1.00 0.00 H new ATOM 144 N TRP A 8 5.177 -3.417 -1.270 1.00 0.00 N ATOM 145 CA TRP A 8 6.183 -2.322 -1.203 1.00 0.00 C ATOM 146 C TRP A 8 6.765 -2.041 -2.589 1.00 0.00 C ATOM 147 O TRP A 8 7.608 -2.768 -3.077 1.00 0.00 O ATOM 148 CB TRP A 8 7.266 -2.846 -0.270 1.00 0.00 C ATOM 149 CG TRP A 8 6.891 -2.514 1.134 1.00 0.00 C ATOM 150 CD1 TRP A 8 6.444 -3.401 2.038 1.00 0.00 C ATOM 151 CD2 TRP A 8 6.906 -1.223 1.801 1.00 0.00 C ATOM 152 NE1 TRP A 8 6.191 -2.742 3.225 1.00 0.00 N ATOM 153 CE2 TRP A 8 6.462 -1.395 3.129 1.00 0.00 C ATOM 154 CE3 TRP A 8 7.263 0.062 1.384 1.00 0.00 C ATOM 155 CZ2 TRP A 8 6.375 -0.321 4.017 1.00 0.00 C ATOM 156 CZ3 TRP A 8 7.179 1.150 2.269 1.00 0.00 C ATOM 157 CH2 TRP A 8 6.736 0.958 3.585 1.00 0.00 C ATOM 0 H TRP A 8 5.286 -4.148 -0.567 1.00 0.00 H new ATOM 0 HA TRP A 8 5.749 -1.387 -0.850 1.00 0.00 H new ATOM 0 HB2 TRP A 8 7.376 -3.924 -0.387 1.00 0.00 H new ATOM 0 HB3 TRP A 8 8.228 -2.399 -0.520 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.305 -4.458 1.865 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.846 -3.197 4.070 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.607 0.220 0.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.032 -0.477 5.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.457 2.138 1.934 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.674 1.796 4.263 1.00 0.00 H new ATOM 168 N ARG A 9 6.329 -0.992 -3.227 1.00 0.00 N ATOM 169 CA ARG A 9 6.866 -0.667 -4.577 1.00 0.00 C ATOM 170 C ARG A 9 8.231 0.007 -4.437 1.00 0.00 C ATOM 171 O ARG A 9 8.753 0.150 -3.348 1.00 0.00 O ATOM 172 CB ARG A 9 5.850 0.297 -5.190 1.00 0.00 C ATOM 173 CG ARG A 9 4.607 -0.482 -5.628 1.00 0.00 C ATOM 174 CD ARG A 9 3.514 0.500 -6.055 1.00 0.00 C ATOM 175 NE ARG A 9 3.182 0.120 -7.456 1.00 0.00 N ATOM 176 CZ ARG A 9 4.076 0.253 -8.397 1.00 0.00 C ATOM 177 NH1 ARG A 9 5.092 1.053 -8.224 1.00 0.00 N ATOM 178 NH2 ARG A 9 3.954 -0.414 -9.512 1.00 0.00 N ATOM 0 H ARG A 9 5.624 -0.346 -2.872 1.00 0.00 H new ATOM 0 HA ARG A 9 7.003 -1.553 -5.197 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.575 1.063 -4.464 1.00 0.00 H new ATOM 0 HB3 ARG A 9 6.290 0.811 -6.045 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.855 -1.149 -6.454 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.250 -1.107 -4.810 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.640 0.424 -5.408 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.865 1.530 -5.998 1.00 0.00 H new ATOM 0 HE ARG A 9 2.256 -0.244 -7.680 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.188 1.575 -7.353 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.791 1.157 -8.960 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.160 -1.039 -9.648 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.653 -0.310 -10.248 1.00 0.00 H new ATOM 192 N MET A 10 8.822 0.419 -5.523 1.00 0.00 N ATOM 193 CA MET A 10 10.157 1.075 -5.432 1.00 0.00 C ATOM 194 C MET A 10 10.002 2.533 -4.999 1.00 0.00 C ATOM 195 O MET A 10 8.982 3.157 -5.217 1.00 0.00 O ATOM 196 CB MET A 10 10.754 1.005 -6.840 1.00 0.00 C ATOM 197 CG MET A 10 10.355 -0.309 -7.521 1.00 0.00 C ATOM 198 SD MET A 10 11.600 -0.749 -8.760 1.00 0.00 S ATOM 199 CE MET A 10 10.637 -0.289 -10.222 1.00 0.00 C ATOM 0 H MET A 10 8.442 0.331 -6.465 1.00 0.00 H new ATOM 0 HA MET A 10 10.796 0.583 -4.698 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.405 1.851 -7.433 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.840 1.080 -6.786 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.268 -1.103 -6.780 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.378 -0.204 -7.993 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.224 -0.481 -11.120 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.721 -0.879 -10.255 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.385 0.770 -10.173 1.00 0.00 H new ATOM 209 N LYS A 11 11.014 3.079 -4.390 1.00 0.00 N ATOM 210 CA LYS A 11 10.947 4.500 -3.938 1.00 0.00 C ATOM 211 C LYS A 11 12.355 5.067 -3.781 1.00 0.00 C ATOM 212 O LYS A 11 13.296 4.607 -4.398 1.00 0.00 O ATOM 213 CB LYS A 11 10.228 4.460 -2.590 1.00 0.00 C ATOM 214 CG LYS A 11 8.909 5.229 -2.693 1.00 0.00 C ATOM 215 CD LYS A 11 9.191 6.666 -3.134 1.00 0.00 C ATOM 216 CE LYS A 11 8.143 7.099 -4.163 1.00 0.00 C ATOM 217 NZ LYS A 11 8.180 8.588 -4.145 1.00 0.00 N ATOM 0 H LYS A 11 11.891 2.602 -4.183 1.00 0.00 H new ATOM 0 HA LYS A 11 10.426 5.136 -4.653 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.037 3.427 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.858 4.899 -1.816 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.246 4.741 -3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 11 8.398 5.226 -1.730 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.168 7.333 -2.272 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.190 6.736 -3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.378 6.710 -5.154 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.153 6.725 -3.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.488 8.961 -4.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.946 8.930 -3.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.132 8.915 -4.406 1.00 0.00 H new ATOM 231 N LYS A 12 12.500 6.070 -2.966 1.00 0.00 N ATOM 232 CA LYS A 12 13.847 6.685 -2.764 1.00 0.00 C ATOM 233 C LYS A 12 14.875 5.620 -2.382 1.00 0.00 C ATOM 234 O LYS A 12 14.660 4.435 -2.545 1.00 0.00 O ATOM 235 CB LYS A 12 13.680 7.688 -1.621 1.00 0.00 C ATOM 236 CG LYS A 12 12.413 8.521 -1.837 1.00 0.00 C ATOM 237 CD LYS A 12 11.407 8.217 -0.726 1.00 0.00 C ATOM 238 CE LYS A 12 11.430 9.344 0.308 1.00 0.00 C ATOM 239 NZ LYS A 12 12.455 8.928 1.306 1.00 0.00 N ATOM 0 H LYS A 12 11.745 6.495 -2.428 1.00 0.00 H new ATOM 0 HA LYS A 12 14.205 7.164 -3.676 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.621 7.161 -0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 12 14.551 8.342 -1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.659 9.583 -1.839 1.00 0.00 H new ATOM 0 HG3 LYS A 12 11.977 8.293 -2.810 1.00 0.00 H new ATOM 0 HD2 LYS A 12 10.406 8.115 -1.146 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.651 7.268 -0.250 1.00 0.00 H new ATOM 0 HE2 LYS A 12 11.691 10.297 -0.152 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.453 9.472 0.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.529 9.651 2.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.177 8.021 1.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.376 8.821 0.834 1.00 0.00 H new ATOM 253 N LEU A 13 16.000 6.042 -1.881 1.00 0.00 N ATOM 254 CA LEU A 13 17.063 5.079 -1.496 1.00 0.00 C ATOM 255 C LEU A 13 16.704 4.346 -0.199 1.00 0.00 C ATOM 256 O LEU A 13 16.181 4.925 0.732 1.00 0.00 O ATOM 257 CB LEU A 13 18.314 5.936 -1.294 1.00 0.00 C ATOM 258 CG LEU A 13 18.103 6.873 -0.105 1.00 0.00 C ATOM 259 CD1 LEU A 13 19.101 6.526 1.002 1.00 0.00 C ATOM 260 CD2 LEU A 13 18.322 8.320 -0.553 1.00 0.00 C ATOM 0 H LEU A 13 16.230 7.023 -1.721 1.00 0.00 H new ATOM 0 HA LEU A 13 17.203 4.309 -2.255 1.00 0.00 H new ATOM 0 HB2 LEU A 13 19.180 5.298 -1.119 1.00 0.00 H new ATOM 0 HB3 LEU A 13 18.521 6.514 -2.194 1.00 0.00 H new ATOM 0 HG LEU A 13 17.087 6.758 0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 13 18.951 7.194 1.850 1.00 0.00 H new ATOM 0 HD12 LEU A 13 18.947 5.495 1.321 1.00 0.00 H new ATOM 0 HD13 LEU A 13 20.117 6.641 0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 13 18.172 8.990 0.294 1.00 0.00 H new ATOM 0 HD22 LEU A 13 19.338 8.434 -0.930 1.00 0.00 H new ATOM 0 HD23 LEU A 13 17.612 8.568 -1.342 1.00 0.00 H new ATOM 272 N GLY A 14 16.997 3.075 -0.133 1.00 0.00 N ATOM 273 CA GLY A 14 16.692 2.295 1.101 1.00 0.00 C ATOM 274 C GLY A 14 15.289 2.631 1.604 1.00 0.00 C ATOM 275 O GLY A 14 15.077 2.851 2.779 1.00 0.00 O ATOM 0 H GLY A 14 17.436 2.542 -0.883 1.00 0.00 H new ATOM 0 HA2 GLY A 14 16.766 1.228 0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 14 17.427 2.521 1.874 1.00 0.00 H new ATOM 279 N ALA A 15 14.329 2.668 0.728 1.00 0.00 N ATOM 280 CA ALA A 15 12.939 2.986 1.167 1.00 0.00 C ATOM 281 C ALA A 15 11.932 2.617 0.074 1.00 0.00 C ATOM 282 O ALA A 15 11.793 3.321 -0.904 1.00 0.00 O ATOM 283 CB ALA A 15 12.936 4.494 1.410 1.00 0.00 C ATOM 0 H ALA A 15 14.442 2.493 -0.270 1.00 0.00 H new ATOM 0 HA ALA A 15 12.653 2.427 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.945 4.808 1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 15 13.667 4.740 2.180 1.00 0.00 H new ATOM 0 HB3 ALA A 15 13.194 5.012 0.486 1.00 0.00 H new ATOM 289 N PRO A 16 11.260 1.521 0.288 1.00 0.00 N ATOM 290 CA PRO A 16 10.244 1.046 -0.680 1.00 0.00 C ATOM 291 C PRO A 16 8.948 1.849 -0.524 1.00 0.00 C ATOM 292 O PRO A 16 8.850 2.733 0.304 1.00 0.00 O ATOM 293 CB PRO A 16 10.036 -0.416 -0.287 1.00 0.00 C ATOM 294 CG PRO A 16 10.422 -0.495 1.160 1.00 0.00 C ATOM 295 CD PRO A 16 11.390 0.628 1.441 1.00 0.00 C ATOM 0 HA PRO A 16 10.548 1.161 -1.720 1.00 0.00 H new ATOM 0 HB2 PRO A 16 9.000 -0.719 -0.435 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.652 -1.078 -0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 16 9.541 -0.408 1.796 1.00 0.00 H new ATOM 0 HG3 PRO A 16 10.880 -1.459 1.381 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.143 1.141 2.370 1.00 0.00 H new ATOM 0 HD3 PRO A 16 12.410 0.257 1.543 1.00 0.00 H new ATOM 303 N SER A 17 7.947 1.541 -1.306 1.00 0.00 N ATOM 304 CA SER A 17 6.656 2.280 -1.195 1.00 0.00 C ATOM 305 C SER A 17 5.481 1.299 -1.264 1.00 0.00 C ATOM 306 O SER A 17 5.045 0.917 -2.333 1.00 0.00 O ATOM 307 CB SER A 17 6.632 3.224 -2.396 1.00 0.00 C ATOM 308 OG SER A 17 7.564 2.771 -3.368 1.00 0.00 O ATOM 0 H SER A 17 7.968 0.810 -2.017 1.00 0.00 H new ATOM 0 HA SER A 17 6.570 2.819 -0.252 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.631 3.260 -2.825 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.881 4.238 -2.081 1.00 0.00 H new ATOM 0 HG SER A 17 7.482 3.316 -4.178 1.00 0.00 H new ATOM 314 N ILE A 18 4.967 0.881 -0.139 1.00 0.00 N ATOM 315 CA ILE A 18 3.825 -0.079 -0.156 1.00 0.00 C ATOM 316 C ILE A 18 2.533 0.644 -0.560 1.00 0.00 C ATOM 317 O ILE A 18 2.044 1.510 0.137 1.00 0.00 O ATOM 318 CB ILE A 18 3.763 -0.654 1.275 1.00 0.00 C ATOM 319 CG1 ILE A 18 3.525 -2.164 1.199 1.00 0.00 C ATOM 320 CG2 ILE A 18 2.635 -0.013 2.089 1.00 0.00 C ATOM 321 CD1 ILE A 18 3.602 -2.766 2.603 1.00 0.00 C ATOM 0 H ILE A 18 5.287 1.161 0.788 1.00 0.00 H new ATOM 0 HA ILE A 18 3.951 -0.880 -0.885 1.00 0.00 H new ATOM 0 HB ILE A 18 4.710 -0.437 1.770 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.549 -2.367 0.758 1.00 0.00 H new ATOM 0 HG13 ILE A 18 4.270 -2.628 0.552 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.621 -0.441 3.091 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.801 1.062 2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.680 -0.203 1.600 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.432 -3.841 2.548 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.588 -2.576 3.027 1.00 0.00 H new ATOM 0 HD13 ILE A 18 2.841 -2.311 3.236 1.00 0.00 H new ATOM 333 N THR A 19 1.984 0.291 -1.689 1.00 0.00 N ATOM 334 CA THR A 19 0.729 0.947 -2.149 1.00 0.00 C ATOM 335 C THR A 19 -0.403 -0.079 -2.192 1.00 0.00 C ATOM 336 O THR A 19 -0.196 -1.249 -1.946 1.00 0.00 O ATOM 337 CB THR A 19 1.043 1.463 -3.555 1.00 0.00 C ATOM 338 OG1 THR A 19 2.216 2.263 -3.513 1.00 0.00 O ATOM 339 CG2 THR A 19 -0.130 2.302 -4.066 1.00 0.00 C ATOM 0 H THR A 19 2.352 -0.426 -2.314 1.00 0.00 H new ATOM 0 HA THR A 19 0.410 1.751 -1.486 1.00 0.00 H new ATOM 0 HB THR A 19 1.202 0.618 -4.225 1.00 0.00 H new ATOM 0 HG1 THR A 19 2.419 2.593 -4.413 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.094 2.669 -5.067 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.030 1.688 -4.098 1.00 0.00 H new ATOM 0 HG23 THR A 19 -0.291 3.147 -3.397 1.00 0.00 H new ATOM 347 N CYS A 20 -1.595 0.342 -2.502 1.00 0.00 N ATOM 348 CA CYS A 20 -2.730 -0.622 -2.555 1.00 0.00 C ATOM 349 C CYS A 20 -2.700 -1.403 -3.872 1.00 0.00 C ATOM 350 O CYS A 20 -2.703 -0.827 -4.942 1.00 0.00 O ATOM 351 CB CYS A 20 -3.986 0.246 -2.474 1.00 0.00 C ATOM 352 SG CYS A 20 -5.451 -0.811 -2.555 1.00 0.00 S ATOM 0 H CYS A 20 -1.834 1.309 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.688 -1.357 -1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.987 0.818 -1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.998 0.966 -3.292 1.00 0.00 H new ATOM 357 N VAL A 21 -2.667 -2.708 -3.806 1.00 0.00 N ATOM 358 CA VAL A 21 -2.633 -3.509 -5.066 1.00 0.00 C ATOM 359 C VAL A 21 -3.928 -4.297 -5.221 1.00 0.00 C ATOM 360 O VAL A 21 -4.000 -5.288 -5.921 1.00 0.00 O ATOM 361 CB VAL A 21 -1.419 -4.446 -4.936 1.00 0.00 C ATOM 362 CG1 VAL A 21 -0.275 -3.729 -4.217 1.00 0.00 C ATOM 363 CG2 VAL A 21 -1.799 -5.692 -4.132 1.00 0.00 C ATOM 0 H VAL A 21 -2.662 -3.251 -2.942 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.543 -2.878 -5.950 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.101 -4.736 -5.937 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.579 -4.401 -4.131 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.015 -2.845 -4.786 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.602 -3.429 -3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.933 -6.348 -4.046 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.130 -5.396 -3.137 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.606 -6.221 -4.640 1.00 0.00 H new ATOM 373 N ARG A 22 -4.948 -3.845 -4.572 1.00 0.00 N ATOM 374 CA ARG A 22 -6.270 -4.529 -4.657 1.00 0.00 C ATOM 375 C ARG A 22 -7.377 -3.594 -4.167 1.00 0.00 C ATOM 376 O ARG A 22 -7.181 -2.813 -3.258 1.00 0.00 O ATOM 377 CB ARG A 22 -6.151 -5.749 -3.745 1.00 0.00 C ATOM 378 CG ARG A 22 -7.167 -6.807 -4.181 1.00 0.00 C ATOM 379 CD ARG A 22 -6.440 -8.121 -4.479 1.00 0.00 C ATOM 380 NE ARG A 22 -5.291 -7.738 -5.344 1.00 0.00 N ATOM 381 CZ ARG A 22 -5.432 -7.713 -6.642 1.00 0.00 C ATOM 382 NH1 ARG A 22 -6.625 -7.722 -7.169 1.00 0.00 N ATOM 383 NH2 ARG A 22 -4.379 -7.680 -7.411 1.00 0.00 N ATOM 0 H ARG A 22 -4.931 -3.018 -3.975 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.523 -4.814 -5.678 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.141 -6.156 -3.793 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.330 -5.462 -2.709 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.909 -6.959 -3.397 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.704 -6.467 -5.066 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.100 -8.601 -3.561 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.096 -8.829 -4.985 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.394 -7.495 -4.923 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.448 -7.749 -6.567 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.735 -7.702 -8.183 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.446 -7.674 -6.998 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.488 -7.660 -8.425 1.00 0.00 H new ATOM 397 N ARG A 23 -8.538 -3.666 -4.754 1.00 0.00 N ATOM 398 CA ARG A 23 -9.646 -2.780 -4.309 1.00 0.00 C ATOM 399 C ARG A 23 -10.820 -3.620 -3.796 1.00 0.00 C ATOM 400 O ARG A 23 -11.921 -3.540 -4.304 1.00 0.00 O ATOM 401 CB ARG A 23 -10.052 -1.995 -5.557 1.00 0.00 C ATOM 402 CG ARG A 23 -10.084 -2.929 -6.770 1.00 0.00 C ATOM 403 CD ARG A 23 -10.751 -2.215 -7.947 1.00 0.00 C ATOM 404 NE ARG A 23 -10.715 -3.199 -9.064 1.00 0.00 N ATOM 405 CZ ARG A 23 -11.496 -4.244 -9.037 1.00 0.00 C ATOM 406 NH1 ARG A 23 -12.770 -4.113 -9.288 1.00 0.00 N ATOM 407 NH2 ARG A 23 -11.004 -5.420 -8.758 1.00 0.00 N ATOM 0 H ARG A 23 -8.767 -4.299 -5.521 1.00 0.00 H new ATOM 0 HA ARG A 23 -9.347 -2.121 -3.494 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.032 -1.542 -5.410 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.348 -1.182 -5.731 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.071 -3.228 -7.039 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.631 -3.840 -6.526 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.775 -1.928 -7.706 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.217 -1.301 -8.208 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.080 -3.056 -9.850 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -13.155 -3.194 -9.505 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.381 -4.930 -9.267 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.009 -5.523 -8.561 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.615 -6.237 -8.737 1.00 0.00 H new ATOM 421 N ALA A 24 -10.594 -4.424 -2.793 1.00 0.00 N ATOM 422 CA ALA A 24 -11.697 -5.267 -2.251 1.00 0.00 C ATOM 423 C ALA A 24 -12.778 -4.384 -1.623 1.00 0.00 C ATOM 424 O ALA A 24 -12.671 -3.967 -0.487 1.00 0.00 O ATOM 425 CB ALA A 24 -11.037 -6.144 -1.186 1.00 0.00 C ATOM 0 H ALA A 24 -9.694 -4.533 -2.326 1.00 0.00 H new ATOM 0 HA ALA A 24 -12.182 -5.860 -3.026 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.786 -6.797 -0.737 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.256 -6.750 -1.646 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.598 -5.511 -0.415 1.00 0.00 H new ATOM 431 N PHE A 25 -13.818 -4.092 -2.357 1.00 0.00 N ATOM 432 CA PHE A 25 -14.906 -3.235 -1.808 1.00 0.00 C ATOM 433 C PHE A 25 -15.210 -3.625 -0.358 1.00 0.00 C ATOM 434 O PHE A 25 -15.142 -4.804 -0.055 1.00 0.00 O ATOM 435 CB PHE A 25 -16.115 -3.511 -2.701 1.00 0.00 C ATOM 436 CG PHE A 25 -16.128 -2.530 -3.849 1.00 0.00 C ATOM 437 CD1 PHE A 25 -15.902 -1.170 -3.611 1.00 0.00 C ATOM 438 CD2 PHE A 25 -16.365 -2.983 -5.153 1.00 0.00 C ATOM 439 CE1 PHE A 25 -15.913 -0.261 -4.675 1.00 0.00 C ATOM 440 CE2 PHE A 25 -16.376 -2.073 -6.218 1.00 0.00 C ATOM 441 CZ PHE A 25 -16.150 -0.713 -5.979 1.00 0.00 C ATOM 442 OXT PHE A 25 -15.504 -2.735 0.424 1.00 0.00 O ATOM 0 H PHE A 25 -13.960 -4.411 -3.315 1.00 0.00 H new ATOM 0 HA PHE A 25 -14.635 -2.179 -1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -16.074 -4.532 -3.081 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -17.035 -3.423 -2.123 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -15.719 -0.821 -2.605 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -16.539 -4.033 -5.337 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -15.739 0.789 -4.490 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -16.559 -2.421 -7.224 1.00 0.00 H new ATOM 0 HZ PHE A 25 -16.158 -0.012 -6.800 1.00 0.00 H new TER 452 PHE A 25