USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 ARG N :NH3+ -125:sc= 0.105 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN :FLIP amide:sc= 0.914 F(o=-0.28,f=0.91) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.550 -1.539 -1.948 1.00 53.42 N ATOM 2 CA ARG A 1 -0.165 -1.186 -2.235 1.00 30.20 C ATOM 3 C ARG A 1 0.547 -2.324 -2.961 1.00 35.45 C ATOM 4 O ARG A 1 -0.040 -3.376 -3.214 1.00 13.51 O ATOM 5 CB ARG A 1 0.577 -0.850 -0.940 1.00 33.11 C ATOM 6 CG ARG A 1 0.510 0.621 -0.564 1.00 15.03 C ATOM 7 CD ARG A 1 0.446 0.808 0.944 1.00 0.11 C ATOM 8 NE ARG A 1 0.608 2.207 1.329 1.00 1.53 N ATOM 9 CZ ARG A 1 0.266 2.686 2.520 1.00 14.40 C ATOM 10 NH1 ARG A 1 -0.255 1.882 3.437 1.00 42.41 N ATOM 11 NH2 ARG A 1 0.444 3.972 2.796 1.00 51.02 N ATOM 0 H1 ARG A 1 -2.182 -0.813 -2.342 1.00 53.42 H new ATOM 0 H2 ARG A 1 -1.770 -2.460 -2.379 1.00 53.42 H new ATOM 0 H3 ARG A 1 -1.687 -1.596 -0.919 1.00 53.42 H new ATOM 0 HA ARG A 1 -0.167 -0.309 -2.883 1.00 30.20 H new ATOM 0 HB2 ARG A 1 0.159 -1.444 -0.127 1.00 33.11 H new ATOM 0 HB3 ARG A 1 1.622 -1.143 -1.043 1.00 33.11 H new ATOM 0 HG2 ARG A 1 1.384 1.139 -0.959 1.00 15.03 H new ATOM 0 HG3 ARG A 1 -0.366 1.076 -1.026 1.00 15.03 H new ATOM 0 HD2 ARG A 1 -0.510 0.438 1.315 1.00 0.11 H new ATOM 0 HD3 ARG A 1 1.224 0.209 1.417 1.00 0.11 H new ATOM 0 HE ARG A 1 1.006 2.852 0.646 1.00 1.53 H new ATOM 0 HH11 ARG A 1 -0.394 0.893 3.229 1.00 42.41 H new ATOM 0 HH12 ARG A 1 -0.517 2.252 4.351 1.00 42.41 H new ATOM 0 HH21 ARG A 1 0.844 4.594 2.093 1.00 51.02 H new ATOM 0 HH22 ARG A 1 0.181 4.338 3.711 1.00 51.02 H new ATOM 25 N GLY A 2 1.815 -2.106 -3.293 1.00 24.22 N ATOM 26 CA GLY A 2 2.586 -3.122 -3.986 1.00 52.34 C ATOM 27 C GLY A 2 2.401 -3.064 -5.490 1.00 11.42 C ATOM 28 O GLY A 2 1.699 -2.192 -6.003 1.00 41.24 O ATOM 0 H GLY A 2 2.323 -1.244 -3.095 1.00 24.22 H new ATOM 0 HA2 GLY A 2 3.642 -2.998 -3.748 1.00 52.34 H new ATOM 0 HA3 GLY A 2 2.291 -4.107 -3.624 1.00 52.34 H new ATOM 32 N CYS A 3 3.033 -3.993 -6.198 1.00 42.15 N ATOM 33 CA CYS A 3 2.938 -4.044 -7.652 1.00 54.53 C ATOM 34 C CYS A 3 2.346 -5.373 -8.113 1.00 5.14 C ATOM 35 O CYS A 3 2.667 -6.429 -7.567 1.00 31.12 O ATOM 36 CB CYS A 3 4.317 -3.841 -8.282 1.00 51.34 C ATOM 37 SG CYS A 3 5.231 -2.408 -7.626 1.00 53.24 S ATOM 0 H CYS A 3 3.617 -4.722 -5.788 1.00 42.15 H new ATOM 0 HA CYS A 3 2.277 -3.240 -7.976 1.00 54.53 H new ATOM 0 HB2 CYS A 3 4.912 -4.741 -8.125 1.00 51.34 H new ATOM 0 HB3 CYS A 3 4.198 -3.721 -9.359 1.00 51.34 H new ATOM 42 N TYR A 4 1.483 -5.313 -9.120 1.00 14.52 N ATOM 43 CA TYR A 4 0.845 -6.511 -9.653 1.00 12.45 C ATOM 44 C TYR A 4 0.429 -6.306 -11.106 1.00 14.20 C ATOM 45 O TYR A 4 0.260 -5.175 -11.563 1.00 51.23 O ATOM 46 CB TYR A 4 -0.376 -6.882 -8.809 1.00 24.44 C ATOM 47 CG TYR A 4 -1.305 -5.720 -8.542 1.00 44.43 C ATOM 48 CD1 TYR A 4 -2.006 -5.114 -9.577 1.00 74.22 C ATOM 49 CD2 TYR A 4 -1.481 -5.227 -7.255 1.00 53.00 C ATOM 50 CE1 TYR A 4 -2.856 -4.051 -9.338 1.00 64.14 C ATOM 51 CE2 TYR A 4 -2.330 -4.165 -7.007 1.00 25.23 C ATOM 52 CZ TYR A 4 -3.014 -3.580 -8.052 1.00 30.44 C ATOM 53 OH TYR A 4 -3.860 -2.523 -7.809 1.00 51.44 O ATOM 0 H TYR A 4 1.209 -4.447 -9.584 1.00 14.52 H new ATOM 0 HA TYR A 4 1.568 -7.326 -9.612 1.00 12.45 H new ATOM 0 HB2 TYR A 4 -0.931 -7.671 -9.316 1.00 24.44 H new ATOM 0 HB3 TYR A 4 -0.038 -7.292 -7.857 1.00 24.44 H new ATOM 0 HD1 TYR A 4 -1.885 -5.480 -10.586 1.00 74.22 H new ATOM 0 HD2 TYR A 4 -0.945 -5.681 -6.435 1.00 53.00 H new ATOM 0 HE1 TYR A 4 -3.394 -3.592 -10.154 1.00 64.14 H new ATOM 0 HE2 TYR A 4 -2.457 -3.795 -6.000 1.00 25.23 H new ATOM 0 HH TYR A 4 -3.858 -2.316 -6.851 1.00 51.44 H new ATOM 63 N THR A 5 0.264 -7.409 -11.829 1.00 32.43 N ATOM 64 CA THR A 5 -0.132 -7.353 -13.230 1.00 70.22 C ATOM 65 C THR A 5 -1.642 -7.496 -13.381 1.00 71.32 C ATOM 66 O THR A 5 -2.270 -8.304 -12.697 1.00 20.41 O ATOM 67 CB THR A 5 0.562 -8.454 -14.054 1.00 74.24 C ATOM 68 OG1 THR A 5 1.981 -8.263 -14.031 1.00 35.41 O ATOM 69 CG2 THR A 5 0.067 -8.446 -15.493 1.00 44.42 C ATOM 0 H THR A 5 0.399 -8.353 -11.467 1.00 32.43 H new ATOM 0 HA THR A 5 0.177 -6.378 -13.607 1.00 70.22 H new ATOM 0 HB THR A 5 0.319 -9.418 -13.608 1.00 74.24 H new ATOM 0 HG1 THR A 5 2.415 -8.968 -14.556 1.00 35.41 H new ATOM 0 HG21 THR A 5 0.571 -9.232 -16.056 1.00 44.42 H new ATOM 0 HG22 THR A 5 -1.009 -8.621 -15.509 1.00 44.42 H new ATOM 0 HG23 THR A 5 0.284 -7.479 -15.947 1.00 44.42 H new ATOM 77 N ARG A 6 -2.219 -6.708 -14.282 1.00 15.43 N ATOM 78 CA ARG A 6 -3.657 -6.747 -14.522 1.00 1.32 C ATOM 79 C ARG A 6 -3.960 -6.689 -16.016 1.00 53.22 C ATOM 80 O ARG A 6 -3.243 -6.044 -16.782 1.00 23.32 O ATOM 81 CB ARG A 6 -4.347 -5.585 -13.805 1.00 50.41 C ATOM 82 CG ARG A 6 -4.631 -5.857 -12.337 1.00 75.21 C ATOM 83 CD ARG A 6 -6.049 -6.366 -12.130 1.00 34.15 C ATOM 84 NE ARG A 6 -6.176 -7.783 -12.459 1.00 70.21 N ATOM 85 CZ ARG A 6 -5.732 -8.762 -11.678 1.00 53.12 C ATOM 86 NH1 ARG A 6 -5.136 -8.478 -10.528 1.00 74.33 N ATOM 87 NH2 ARG A 6 -5.885 -10.027 -12.047 1.00 23.40 N ATOM 0 H ARG A 6 -1.713 -6.035 -14.858 1.00 15.43 H new ATOM 0 HA ARG A 6 -4.041 -7.688 -14.127 1.00 1.32 H new ATOM 0 HB2 ARG A 6 -3.721 -4.696 -13.887 1.00 50.41 H new ATOM 0 HB3 ARG A 6 -5.285 -5.362 -14.313 1.00 50.41 H new ATOM 0 HG2 ARG A 6 -3.920 -6.591 -11.958 1.00 75.21 H new ATOM 0 HG3 ARG A 6 -4.483 -4.943 -11.761 1.00 75.21 H new ATOM 0 HD2 ARG A 6 -6.343 -6.207 -11.093 1.00 34.15 H new ATOM 0 HD3 ARG A 6 -6.736 -5.788 -12.748 1.00 34.15 H new ATOM 0 HE ARG A 6 -6.631 -8.035 -13.337 1.00 70.21 H new ATOM 0 HH11 ARG A 6 -5.018 -7.506 -10.241 1.00 74.33 H new ATOM 0 HH12 ARG A 6 -4.796 -9.231 -9.930 1.00 74.33 H new ATOM 0 HH21 ARG A 6 -6.344 -10.249 -12.931 1.00 23.40 H new ATOM 0 HH22 ARG A 6 -5.544 -10.778 -11.447 1.00 23.40 H new ATOM 101 N CYS A 7 -5.028 -7.367 -16.425 1.00 5.13 N ATOM 102 CA CYS A 7 -5.426 -7.394 -17.827 1.00 32.33 C ATOM 103 C CYS A 7 -6.853 -6.880 -17.997 1.00 21.03 C ATOM 104 O CYS A 7 -7.560 -6.646 -17.017 1.00 2.25 O ATOM 105 CB CYS A 7 -5.315 -8.815 -18.383 1.00 20.35 C ATOM 106 SG CYS A 7 -3.819 -9.707 -17.849 1.00 63.25 S ATOM 0 H CYS A 7 -5.633 -7.905 -15.805 1.00 5.13 H new ATOM 0 HA CYS A 7 -4.754 -6.740 -18.382 1.00 32.33 H new ATOM 0 HB2 CYS A 7 -6.193 -9.383 -18.076 1.00 20.35 H new ATOM 0 HB3 CYS A 7 -5.329 -8.770 -19.472 1.00 20.35 H new ATOM 111 N TRP A 8 -7.268 -6.707 -19.246 1.00 72.41 N ATOM 112 CA TRP A 8 -8.611 -6.221 -19.545 1.00 24.22 C ATOM 113 C TRP A 8 -9.075 -6.710 -20.912 1.00 43.15 C ATOM 114 O TRP A 8 -8.270 -7.164 -21.727 1.00 15.42 O ATOM 115 CB TRP A 8 -8.644 -4.693 -19.497 1.00 41.23 C ATOM 116 CG TRP A 8 -7.941 -4.047 -20.653 1.00 24.14 C ATOM 117 CD1 TRP A 8 -8.509 -3.592 -21.808 1.00 14.02 C ATOM 118 CD2 TRP A 8 -6.537 -3.787 -20.764 1.00 52.34 C ATOM 119 NE1 TRP A 8 -7.544 -3.064 -22.631 1.00 60.40 N ATOM 120 CE2 TRP A 8 -6.326 -3.171 -22.014 1.00 21.14 C ATOM 121 CE3 TRP A 8 -5.439 -4.012 -19.930 1.00 41.32 C ATOM 122 CZ2 TRP A 8 -5.061 -2.780 -22.446 1.00 75.53 C ATOM 123 CZ3 TRP A 8 -4.185 -3.624 -20.361 1.00 44.22 C ATOM 124 CH2 TRP A 8 -4.004 -3.013 -21.609 1.00 71.04 C ATOM 0 H TRP A 8 -6.695 -6.896 -20.068 1.00 72.41 H new ATOM 0 HA TRP A 8 -9.291 -6.616 -18.790 1.00 24.22 H new ATOM 0 HB2 TRP A 8 -9.682 -4.359 -19.480 1.00 41.23 H new ATOM 0 HB3 TRP A 8 -8.185 -4.356 -18.568 1.00 41.23 H new ATOM 0 HD1 TRP A 8 -9.563 -3.640 -22.041 1.00 14.02 H new ATOM 0 HE1 TRP A 8 -7.708 -2.658 -23.552 1.00 60.40 H new ATOM 0 HE3 TRP A 8 -5.568 -4.481 -18.966 1.00 41.32 H new ATOM 0 HZ2 TRP A 8 -4.919 -2.309 -23.408 1.00 75.53 H new ATOM 0 HZ3 TRP A 8 -3.329 -3.795 -19.725 1.00 44.22 H new ATOM 0 HH2 TRP A 8 -3.011 -2.720 -21.916 1.00 71.04 H new ATOM 135 N LYS A 9 -10.377 -6.614 -21.160 1.00 22.35 N ATOM 136 CA LYS A 9 -10.949 -7.045 -22.430 1.00 24.23 C ATOM 137 C LYS A 9 -10.733 -5.990 -23.509 1.00 42.35 C ATOM 138 O LYS A 9 -11.483 -5.018 -23.601 1.00 0.25 O ATOM 139 CB LYS A 9 -12.444 -7.328 -22.269 1.00 51.35 C ATOM 140 CG LYS A 9 -12.972 -8.376 -23.234 1.00 22.13 C ATOM 141 CD LYS A 9 -13.967 -7.780 -24.215 1.00 60.32 C ATOM 142 CE LYS A 9 -14.336 -8.774 -25.306 1.00 54.53 C ATOM 143 NZ LYS A 9 -15.383 -9.731 -24.854 1.00 12.04 N ATOM 0 H LYS A 9 -11.057 -6.241 -20.497 1.00 22.35 H new ATOM 0 HA LYS A 9 -10.443 -7.961 -22.736 1.00 24.23 H new ATOM 0 HB2 LYS A 9 -12.635 -7.658 -21.248 1.00 51.35 H new ATOM 0 HB3 LYS A 9 -12.998 -6.401 -22.414 1.00 51.35 H new ATOM 0 HG2 LYS A 9 -12.140 -8.819 -23.782 1.00 22.13 H new ATOM 0 HG3 LYS A 9 -13.449 -9.180 -22.674 1.00 22.13 H new ATOM 0 HD2 LYS A 9 -14.867 -7.473 -23.681 1.00 60.32 H new ATOM 0 HD3 LYS A 9 -13.542 -6.883 -24.666 1.00 60.32 H new ATOM 0 HE2 LYS A 9 -14.692 -8.234 -26.184 1.00 54.53 H new ATOM 0 HE3 LYS A 9 -13.447 -9.326 -25.610 1.00 54.53 H new ATOM 0 HZ1 LYS A 9 -15.606 -10.391 -25.626 1.00 12.04 H new ATOM 0 HZ2 LYS A 9 -15.034 -10.264 -24.032 1.00 12.04 H new ATOM 0 HZ3 LYS A 9 -16.241 -9.207 -24.588 1.00 12.04 H new ATOM 157 N VAL A 10 -9.704 -6.188 -24.327 1.00 44.21 N ATOM 158 CA VAL A 10 -9.391 -5.254 -25.403 1.00 22.44 C ATOM 159 C VAL A 10 -10.289 -5.488 -26.612 1.00 31.50 C ATOM 160 O VAL A 10 -10.911 -6.542 -26.742 1.00 63.11 O ATOM 161 CB VAL A 10 -7.919 -5.374 -25.839 1.00 63.24 C ATOM 162 CG1 VAL A 10 -7.479 -4.123 -26.584 1.00 71.04 C ATOM 163 CG2 VAL A 10 -7.025 -5.629 -24.635 1.00 31.20 C ATOM 0 H VAL A 10 -9.073 -6.987 -24.265 1.00 44.21 H new ATOM 0 HA VAL A 10 -9.566 -4.251 -25.013 1.00 22.44 H new ATOM 0 HB VAL A 10 -7.828 -6.223 -26.517 1.00 63.24 H new ATOM 0 HG11 VAL A 10 -6.436 -4.226 -26.884 1.00 71.04 H new ATOM 0 HG12 VAL A 10 -8.100 -3.990 -27.470 1.00 71.04 H new ATOM 0 HG13 VAL A 10 -7.585 -3.255 -25.933 1.00 71.04 H new ATOM 0 HG21 VAL A 10 -5.989 -5.711 -24.962 1.00 31.20 H new ATOM 0 HG22 VAL A 10 -7.119 -4.802 -23.931 1.00 31.20 H new ATOM 0 HG23 VAL A 10 -7.326 -6.557 -24.148 1.00 31.20 H new ATOM 173 N GLY A 11 -10.352 -4.498 -27.496 1.00 40.44 N ATOM 174 CA GLY A 11 -11.177 -4.615 -28.685 1.00 24.22 C ATOM 175 C GLY A 11 -10.737 -5.753 -29.585 1.00 14.01 C ATOM 176 O GLY A 11 -10.143 -6.726 -29.121 1.00 63.13 O ATOM 0 H GLY A 11 -9.846 -3.616 -27.411 1.00 40.44 H new ATOM 0 HA2 GLY A 11 -12.215 -4.769 -28.390 1.00 24.22 H new ATOM 0 HA3 GLY A 11 -11.140 -3.679 -29.243 1.00 24.22 H new ATOM 180 N ARG A 12 -11.032 -5.632 -30.875 1.00 71.22 N ATOM 181 CA ARG A 12 -10.666 -6.660 -31.842 1.00 32.30 C ATOM 182 C ARG A 12 -9.155 -6.698 -32.050 1.00 20.14 C ATOM 183 O ARG A 12 -8.641 -6.170 -33.034 1.00 45.13 O ATOM 184 CB ARG A 12 -11.369 -6.408 -33.177 1.00 70.22 C ATOM 185 CG ARG A 12 -12.805 -6.906 -33.213 1.00 43.03 C ATOM 186 CD ARG A 12 -13.795 -5.762 -33.059 1.00 21.21 C ATOM 187 NE ARG A 12 -15.146 -6.151 -33.454 1.00 50.01 N ATOM 188 CZ ARG A 12 -15.531 -6.290 -34.718 1.00 23.11 C ATOM 189 NH1 ARG A 12 -14.671 -6.074 -35.704 1.00 1.13 N ATOM 190 NH2 ARG A 12 -16.778 -6.647 -34.998 1.00 2.13 N ATOM 0 H ARG A 12 -11.523 -4.833 -31.275 1.00 71.22 H new ATOM 0 HA ARG A 12 -10.985 -7.624 -31.447 1.00 32.30 H new ATOM 0 HB2 ARG A 12 -11.359 -5.338 -33.387 1.00 70.22 H new ATOM 0 HB3 ARG A 12 -10.805 -6.894 -33.973 1.00 70.22 H new ATOM 0 HG2 ARG A 12 -12.988 -7.423 -34.155 1.00 43.03 H new ATOM 0 HG3 ARG A 12 -12.960 -7.632 -32.415 1.00 43.03 H new ATOM 0 HD2 ARG A 12 -13.803 -5.427 -32.022 1.00 21.21 H new ATOM 0 HD3 ARG A 12 -13.469 -4.917 -33.665 1.00 21.21 H new ATOM 0 HE ARG A 12 -15.832 -6.326 -32.719 1.00 50.01 H new ATOM 0 HH11 ARG A 12 -13.711 -5.800 -35.493 1.00 1.13 H new ATOM 0 HH12 ARG A 12 -14.969 -6.181 -36.674 1.00 1.13 H new ATOM 0 HH21 ARG A 12 -17.442 -6.815 -34.242 1.00 2.13 H new ATOM 0 HH22 ARG A 12 -17.072 -6.753 -35.969 1.00 2.13 H new ATOM 204 N ASN A 13 -8.450 -7.326 -31.114 1.00 61.12 N ATOM 205 CA ASN A 13 -6.998 -7.432 -31.194 1.00 45.10 C ATOM 206 C ASN A 13 -6.452 -8.296 -30.061 1.00 60.44 C ATOM 207 O ASN A 13 -5.344 -8.074 -29.575 1.00 12.12 O ATOM 208 CB ASN A 13 -6.360 -6.042 -31.142 1.00 14.21 C ATOM 209 CG ASN A 13 -4.991 -6.009 -31.792 1.00 41.32 C ATOM 210 OD1 ASN A 13 -4.909 -5.397 -32.968 1.00 51.44 O flip ATOM 211 ND2 ASN A 13 -4.018 -6.527 -31.243 1.00 72.43 N flip ATOM 0 H ASN A 13 -8.861 -7.769 -30.292 1.00 61.12 H new ATOM 0 HA ASN A 13 -6.746 -7.905 -32.143 1.00 45.10 H new ATOM 0 HB2 ASN A 13 -7.013 -5.327 -31.641 1.00 14.21 H new ATOM 0 HB3 ASN A 13 -6.274 -5.724 -30.103 1.00 14.21 H new ATOM 0 HD21 ASN A 13 -4.127 -6.987 -30.339 1.00 72.43 H new ATOM 0 HD22 ASN A 13 -3.103 -6.496 -31.692 1.00 72.43 H new ATOM 218 N GLY A 14 -7.239 -9.285 -29.647 1.00 2.23 N ATOM 219 CA GLY A 14 -6.818 -10.168 -28.575 1.00 61.32 C ATOM 220 C GLY A 14 -6.797 -9.476 -27.227 1.00 14.30 C ATOM 221 O GLY A 14 -7.210 -8.322 -27.108 1.00 52.01 O ATOM 0 H GLY A 14 -8.160 -9.490 -30.035 1.00 2.23 H new ATOM 0 HA2 GLY A 14 -7.490 -11.025 -28.529 1.00 61.32 H new ATOM 0 HA3 GLY A 14 -5.823 -10.555 -28.797 1.00 61.32 H new ATOM 225 N ARG A 15 -6.317 -10.181 -26.208 1.00 74.42 N ATOM 226 CA ARG A 15 -6.248 -9.628 -24.861 1.00 63.12 C ATOM 227 C ARG A 15 -4.898 -8.958 -24.618 1.00 34.54 C ATOM 228 O ARG A 15 -3.947 -9.164 -25.371 1.00 4.41 O ATOM 229 CB ARG A 15 -6.478 -10.728 -23.823 1.00 13.42 C ATOM 230 CG ARG A 15 -7.945 -11.060 -23.603 1.00 51.02 C ATOM 231 CD ARG A 15 -8.198 -11.556 -22.188 1.00 71.43 C ATOM 232 NE ARG A 15 -7.710 -12.919 -21.991 1.00 2.54 N ATOM 233 CZ ARG A 15 -8.297 -13.992 -22.508 1.00 1.01 C ATOM 234 NH1 ARG A 15 -9.388 -13.862 -23.250 1.00 64.13 N ATOM 235 NH2 ARG A 15 -7.793 -15.199 -22.283 1.00 45.42 N ATOM 0 H ARG A 15 -5.970 -11.137 -26.290 1.00 74.42 H new ATOM 0 HA ARG A 15 -7.031 -8.876 -24.763 1.00 63.12 H new ATOM 0 HB2 ARG A 15 -5.954 -11.630 -24.139 1.00 13.42 H new ATOM 0 HB3 ARG A 15 -6.038 -10.419 -22.875 1.00 13.42 H new ATOM 0 HG2 ARG A 15 -8.552 -10.175 -23.793 1.00 51.02 H new ATOM 0 HG3 ARG A 15 -8.258 -11.821 -24.318 1.00 51.02 H new ATOM 0 HD2 ARG A 15 -7.709 -10.890 -21.477 1.00 71.43 H new ATOM 0 HD3 ARG A 15 -9.267 -11.519 -21.976 1.00 71.43 H new ATOM 0 HE ARG A 15 -6.872 -13.054 -21.425 1.00 2.54 H new ATOM 0 HH11 ARG A 15 -9.778 -12.936 -23.425 1.00 64.13 H new ATOM 0 HH12 ARG A 15 -9.837 -14.688 -23.646 1.00 64.13 H new ATOM 0 HH21 ARG A 15 -6.954 -15.303 -21.712 1.00 45.42 H new ATOM 0 HH22 ARG A 15 -8.245 -16.023 -22.681 1.00 45.42 H new ATOM 249 N VAL A 16 -4.824 -8.156 -23.560 1.00 60.22 N ATOM 250 CA VAL A 16 -3.592 -7.457 -23.217 1.00 2.43 C ATOM 251 C VAL A 16 -3.501 -7.209 -21.715 1.00 41.11 C ATOM 252 O VAL A 16 -4.508 -6.950 -21.055 1.00 42.13 O ATOM 253 CB VAL A 16 -3.487 -6.109 -23.955 1.00 63.24 C ATOM 254 CG1 VAL A 16 -2.333 -5.286 -23.403 1.00 14.41 C ATOM 255 CG2 VAL A 16 -3.324 -6.334 -25.451 1.00 42.52 C ATOM 0 H VAL A 16 -5.603 -7.975 -22.926 1.00 60.22 H new ATOM 0 HA VAL A 16 -2.767 -8.098 -23.528 1.00 2.43 H new ATOM 0 HB VAL A 16 -4.409 -5.552 -23.792 1.00 63.24 H new ATOM 0 HG11 VAL A 16 -2.275 -4.337 -23.937 1.00 14.41 H new ATOM 0 HG12 VAL A 16 -2.496 -5.096 -22.342 1.00 14.41 H new ATOM 0 HG13 VAL A 16 -1.400 -5.834 -23.534 1.00 14.41 H new ATOM 0 HG21 VAL A 16 -3.251 -5.372 -25.958 1.00 42.52 H new ATOM 0 HG22 VAL A 16 -2.418 -6.911 -25.636 1.00 42.52 H new ATOM 0 HG23 VAL A 16 -4.186 -6.881 -25.833 1.00 42.52 H new ATOM 265 N CYS A 17 -2.287 -7.290 -21.180 1.00 52.32 N ATOM 266 CA CYS A 17 -2.063 -7.074 -19.756 1.00 22.31 C ATOM 267 C CYS A 17 -1.113 -5.902 -19.526 1.00 33.11 C ATOM 268 O CYS A 17 -0.055 -5.817 -20.147 1.00 44.34 O ATOM 269 CB CYS A 17 -1.494 -8.340 -19.111 1.00 11.32 C ATOM 270 SG CYS A 17 -2.524 -9.823 -19.350 1.00 21.34 S ATOM 0 H CYS A 17 -1.443 -7.504 -21.712 1.00 52.32 H new ATOM 0 HA CYS A 17 -3.022 -6.837 -19.294 1.00 22.31 H new ATOM 0 HB2 CYS A 17 -0.502 -8.530 -19.521 1.00 11.32 H new ATOM 0 HB3 CYS A 17 -1.369 -8.166 -18.042 1.00 11.32 H new ATOM 275 N MET A 18 -1.500 -5.002 -18.629 1.00 15.55 N ATOM 276 CA MET A 18 -0.683 -3.835 -18.315 1.00 71.13 C ATOM 277 C MET A 18 0.007 -4.002 -16.965 1.00 42.23 C ATOM 278 O MET A 18 -0.542 -4.612 -16.048 1.00 61.31 O ATOM 279 CB MET A 18 -1.543 -2.570 -18.309 1.00 12.14 C ATOM 280 CG MET A 18 -2.709 -2.633 -17.335 1.00 2.41 C ATOM 281 SD MET A 18 -3.592 -1.066 -17.207 1.00 52.12 S ATOM 282 CE MET A 18 -4.825 -1.472 -15.973 1.00 51.01 C ATOM 0 H MET A 18 -2.374 -5.058 -18.106 1.00 15.55 H new ATOM 0 HA MET A 18 0.083 -3.741 -19.085 1.00 71.13 H new ATOM 0 HB2 MET A 18 -0.916 -1.715 -18.057 1.00 12.14 H new ATOM 0 HB3 MET A 18 -1.928 -2.398 -19.314 1.00 12.14 H new ATOM 0 HG2 MET A 18 -3.402 -3.411 -17.654 1.00 2.41 H new ATOM 0 HG3 MET A 18 -2.340 -2.919 -16.350 1.00 2.41 H new ATOM 0 HE1 MET A 18 -5.452 -0.600 -15.784 1.00 51.01 H new ATOM 0 HE2 MET A 18 -5.444 -2.293 -16.334 1.00 51.01 H new ATOM 0 HE3 MET A 18 -4.330 -1.770 -15.049 1.00 51.01 H new ATOM 292 N ARG A 19 1.213 -3.456 -16.851 1.00 44.41 N ATOM 293 CA ARG A 19 1.979 -3.546 -15.613 1.00 52.45 C ATOM 294 C ARG A 19 1.547 -2.464 -14.627 1.00 61.15 C ATOM 295 O ARG A 19 1.746 -1.273 -14.869 1.00 61.52 O ATOM 296 CB ARG A 19 3.475 -3.418 -15.904 1.00 23.01 C ATOM 297 CG ARG A 19 3.838 -2.174 -16.698 1.00 12.42 C ATOM 298 CD ARG A 19 4.913 -1.359 -15.996 1.00 51.41 C ATOM 299 NE ARG A 19 4.346 -0.265 -15.211 1.00 60.14 N ATOM 300 CZ ARG A 19 5.077 0.578 -14.490 1.00 72.23 C ATOM 301 NH1 ARG A 19 6.396 0.453 -14.455 1.00 43.50 N ATOM 302 NH2 ARG A 19 4.488 1.548 -13.803 1.00 33.12 N ATOM 0 H ARG A 19 1.681 -2.947 -17.601 1.00 44.41 H new ATOM 0 HA ARG A 19 1.785 -4.520 -15.165 1.00 52.45 H new ATOM 0 HB2 ARG A 19 4.020 -3.408 -14.960 1.00 23.01 H new ATOM 0 HB3 ARG A 19 3.806 -4.299 -16.454 1.00 23.01 H new ATOM 0 HG2 ARG A 19 4.188 -2.463 -17.689 1.00 12.42 H new ATOM 0 HG3 ARG A 19 2.949 -1.560 -16.840 1.00 12.42 H new ATOM 0 HD2 ARG A 19 5.493 -2.011 -15.343 1.00 51.41 H new ATOM 0 HD3 ARG A 19 5.603 -0.954 -16.737 1.00 51.41 H new ATOM 0 HE ARG A 19 3.333 -0.142 -15.217 1.00 60.14 H new ATOM 0 HH11 ARG A 19 6.852 -0.292 -14.982 1.00 43.50 H new ATOM 0 HH12 ARG A 19 6.955 1.101 -13.901 1.00 43.50 H new ATOM 0 HH21 ARG A 19 3.473 1.647 -13.828 1.00 33.12 H new ATOM 0 HH22 ARG A 19 5.050 2.195 -13.250 1.00 33.12 H new ATOM 316 N VAL A 20 0.954 -2.887 -13.515 1.00 44.13 N ATOM 317 CA VAL A 20 0.495 -1.955 -12.492 1.00 71.22 C ATOM 318 C VAL A 20 1.396 -2.001 -11.263 1.00 54.30 C ATOM 319 O VAL A 20 1.246 -2.868 -10.402 1.00 21.12 O ATOM 320 CB VAL A 20 -0.953 -2.260 -12.065 1.00 54.24 C ATOM 321 CG1 VAL A 20 -1.438 -1.234 -11.052 1.00 75.41 C ATOM 322 CG2 VAL A 20 -1.869 -2.297 -13.279 1.00 55.33 C ATOM 0 H VAL A 20 0.780 -3.869 -13.300 1.00 44.13 H new ATOM 0 HA VAL A 20 0.535 -0.958 -12.931 1.00 71.22 H new ATOM 0 HB VAL A 20 -0.975 -3.241 -11.591 1.00 54.24 H new ATOM 0 HG11 VAL A 20 -2.463 -1.465 -10.762 1.00 75.41 H new ATOM 0 HG12 VAL A 20 -0.797 -1.261 -10.171 1.00 75.41 H new ATOM 0 HG13 VAL A 20 -1.403 -0.239 -11.496 1.00 75.41 H new ATOM 0 HG21 VAL A 20 -2.888 -2.514 -12.959 1.00 55.33 H new ATOM 0 HG22 VAL A 20 -1.844 -1.331 -13.783 1.00 55.33 H new ATOM 0 HG23 VAL A 20 -1.531 -3.073 -13.966 1.00 55.33 H new ATOM 332 N CYS A 21 2.332 -1.061 -11.187 1.00 55.51 N ATOM 333 CA CYS A 21 3.258 -0.992 -10.063 1.00 53.24 C ATOM 334 C CYS A 21 3.301 0.417 -9.480 1.00 1.44 C ATOM 335 O CYS A 21 3.251 1.407 -10.211 1.00 32.01 O ATOM 336 CB CYS A 21 4.660 -1.416 -10.504 1.00 71.44 C ATOM 337 SG CYS A 21 5.910 -1.340 -9.182 1.00 44.50 S ATOM 0 H CYS A 21 2.469 -0.336 -11.891 1.00 55.51 H new ATOM 0 HA CYS A 21 2.905 -1.675 -9.291 1.00 53.24 H new ATOM 0 HB2 CYS A 21 4.616 -2.435 -10.889 1.00 71.44 H new ATOM 0 HB3 CYS A 21 4.979 -0.777 -11.328 1.00 71.44 H new ATOM 342 N THR A 22 3.395 0.501 -8.156 1.00 41.20 N ATOM 343 CA THR A 22 3.444 1.788 -7.473 1.00 65.32 C ATOM 344 C THR A 22 4.880 2.181 -7.145 1.00 42.30 C ATOM 345 O THR A 22 5.683 2.445 -8.041 1.00 32.41 O ATOM 346 CB THR A 22 2.620 1.765 -6.172 1.00 42.22 C ATOM 347 OG1 THR A 22 2.661 3.052 -5.544 1.00 74.53 O ATOM 348 CG2 THR A 22 3.151 0.710 -5.213 1.00 43.43 C ATOM 0 H THR A 22 3.439 -0.307 -7.536 1.00 41.20 H new ATOM 0 HA THR A 22 3.015 2.524 -8.153 1.00 65.32 H new ATOM 0 HB THR A 22 1.589 1.517 -6.425 1.00 42.22 H new ATOM 0 HG1 THR A 22 2.133 3.030 -4.718 1.00 74.53 H new ATOM 0 HG21 THR A 22 2.553 0.713 -4.302 1.00 43.43 H new ATOM 0 HG22 THR A 22 3.092 -0.272 -5.683 1.00 43.43 H new ATOM 0 HG23 THR A 22 4.189 0.932 -4.966 1.00 43.43 H new TER 356 THR A 22