USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 30:sc= -0.317 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 15 THR OG1 : rot -14:sc= 0.885 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.494 X(o=-0.49,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.816 0.895 -2.679 1.00 63.33 N ATOM 2 CA GLY A 1 1.735 1.653 -1.445 1.00 14.13 C ATOM 3 C GLY A 1 3.061 2.277 -1.059 1.00 21.35 C ATOM 4 O GLY A 1 3.125 3.461 -0.728 1.00 64.23 O ATOM 0 H1 GLY A 1 0.884 0.489 -2.899 1.00 63.33 H new ATOM 0 H2 GLY A 1 2.111 1.523 -3.453 1.00 63.33 H new ATOM 0 H3 GLY A 1 2.511 0.129 -2.571 1.00 63.33 H new ATOM 0 HA2 GLY A 1 0.986 2.437 -1.553 1.00 14.13 H new ATOM 0 HA3 GLY A 1 1.398 0.998 -0.642 1.00 14.13 H new ATOM 8 N SER A 2 4.123 1.478 -1.098 1.00 73.12 N ATOM 9 CA SER A 2 5.454 1.957 -0.744 1.00 53.11 C ATOM 10 C SER A 2 6.434 1.734 -1.891 1.00 43.35 C ATOM 11 O SER A 2 6.956 2.686 -2.472 1.00 51.42 O ATOM 12 CB SER A 2 5.956 1.249 0.516 1.00 75.34 C ATOM 13 OG SER A 2 4.943 0.434 1.080 1.00 12.13 O ATOM 0 H SER A 2 4.087 0.496 -1.371 1.00 73.12 H new ATOM 0 HA SER A 2 5.388 3.027 -0.548 1.00 53.11 H new ATOM 0 HB2 SER A 2 6.825 0.638 0.272 1.00 75.34 H new ATOM 0 HB3 SER A 2 6.282 1.989 1.247 1.00 75.34 H new ATOM 0 HG SER A 2 5.289 -0.009 1.883 1.00 12.13 H new ATOM 19 N LYS A 3 6.681 0.469 -2.213 1.00 71.12 N ATOM 20 CA LYS A 3 7.597 0.118 -3.291 1.00 65.34 C ATOM 21 C LYS A 3 6.865 -0.615 -4.411 1.00 22.21 C ATOM 22 O LYS A 3 5.780 -1.159 -4.205 1.00 51.13 O ATOM 23 CB LYS A 3 8.736 -0.753 -2.757 1.00 25.42 C ATOM 24 CG LYS A 3 9.343 -0.235 -1.464 1.00 63.53 C ATOM 25 CD LYS A 3 10.515 -1.093 -1.015 1.00 55.02 C ATOM 26 CE LYS A 3 11.394 -0.357 -0.016 1.00 14.41 C ATOM 27 NZ LYS A 3 12.756 -0.952 0.068 1.00 0.24 N ATOM 0 H LYS A 3 6.259 -0.331 -1.742 1.00 71.12 H new ATOM 0 HA LYS A 3 8.012 1.041 -3.696 1.00 65.34 H new ATOM 0 HB2 LYS A 3 8.363 -1.764 -2.594 1.00 25.42 H new ATOM 0 HB3 LYS A 3 9.517 -0.819 -3.514 1.00 25.42 H new ATOM 0 HG2 LYS A 3 9.676 0.793 -1.604 1.00 63.53 H new ATOM 0 HG3 LYS A 3 8.582 -0.220 -0.684 1.00 63.53 H new ATOM 0 HD2 LYS A 3 10.142 -2.013 -0.565 1.00 55.02 H new ATOM 0 HD3 LYS A 3 11.110 -1.381 -1.882 1.00 55.02 H new ATOM 0 HE2 LYS A 3 11.473 0.691 -0.305 1.00 14.41 H new ATOM 0 HE3 LYS A 3 10.925 -0.382 0.968 1.00 14.41 H new ATOM 0 HZ1 LYS A 3 13.324 -0.422 0.759 1.00 0.24 H new ATOM 0 HZ2 LYS A 3 12.683 -1.945 0.368 1.00 0.24 H new ATOM 0 HZ3 LYS A 3 13.214 -0.905 -0.865 1.00 0.24 H new ATOM 41 N LYS A 4 7.466 -0.627 -5.596 1.00 22.41 N ATOM 42 CA LYS A 4 6.873 -1.296 -6.748 1.00 44.11 C ATOM 43 C LYS A 4 7.777 -2.417 -7.251 1.00 42.23 C ATOM 44 O LYS A 4 8.504 -2.267 -8.234 1.00 31.12 O ATOM 45 CB LYS A 4 6.618 -0.289 -7.872 1.00 33.11 C ATOM 46 CG LYS A 4 5.452 0.646 -7.598 1.00 24.43 C ATOM 47 CD LYS A 4 4.269 0.342 -8.502 1.00 4.22 C ATOM 48 CE LYS A 4 2.955 0.400 -7.738 1.00 41.35 C ATOM 49 NZ LYS A 4 2.728 -0.830 -6.930 1.00 42.24 N ATOM 0 H LYS A 4 8.364 -0.181 -5.784 1.00 22.41 H new ATOM 0 HA LYS A 4 5.924 -1.731 -6.436 1.00 44.11 H new ATOM 0 HB2 LYS A 4 7.519 0.304 -8.029 1.00 33.11 H new ATOM 0 HB3 LYS A 4 6.428 -0.831 -8.798 1.00 33.11 H new ATOM 0 HG2 LYS A 4 5.148 0.554 -6.555 1.00 24.43 H new ATOM 0 HG3 LYS A 4 5.769 1.678 -7.747 1.00 24.43 H new ATOM 0 HD2 LYS A 4 4.245 1.057 -9.324 1.00 4.22 H new ATOM 0 HD3 LYS A 4 4.391 -0.647 -8.943 1.00 4.22 H new ATOM 0 HE2 LYS A 4 2.955 1.271 -7.082 1.00 41.35 H new ATOM 0 HE3 LYS A 4 2.132 0.530 -8.441 1.00 41.35 H new ATOM 0 HZ1 LYS A 4 1.822 -0.751 -6.425 1.00 42.24 H new ATOM 0 HZ2 LYS A 4 2.703 -1.658 -7.558 1.00 42.24 H new ATOM 0 HZ3 LYS A 4 3.500 -0.941 -6.242 1.00 42.24 H new ATOM 63 N PRO A 5 7.732 -3.568 -6.565 1.00 31.14 N ATOM 64 CA PRO A 5 8.539 -4.737 -6.925 1.00 61.45 C ATOM 65 C PRO A 5 8.076 -5.382 -8.227 1.00 61.05 C ATOM 66 O PRO A 5 8.881 -5.928 -8.982 1.00 40.34 O ATOM 67 CB PRO A 5 8.324 -5.693 -5.749 1.00 63.34 C ATOM 68 CG PRO A 5 7.004 -5.303 -5.180 1.00 42.30 C ATOM 69 CD PRO A 5 6.889 -3.817 -5.383 1.00 73.34 C ATOM 0 HA PRO A 5 9.584 -4.475 -7.093 1.00 61.45 H new ATOM 0 HB2 PRO A 5 8.322 -6.732 -6.079 1.00 63.34 H new ATOM 0 HB3 PRO A 5 9.118 -5.595 -5.009 1.00 63.34 H new ATOM 0 HG2 PRO A 5 6.192 -5.829 -5.681 1.00 42.30 H new ATOM 0 HG3 PRO A 5 6.944 -5.558 -4.122 1.00 42.30 H new ATOM 0 HD2 PRO A 5 5.856 -3.514 -5.555 1.00 73.34 H new ATOM 0 HD3 PRO A 5 7.243 -3.264 -4.513 1.00 73.34 H new ATOM 77 N VAL A 6 6.774 -5.315 -8.485 1.00 73.22 N ATOM 78 CA VAL A 6 6.204 -5.891 -9.697 1.00 73.12 C ATOM 79 C VAL A 6 5.219 -4.929 -10.352 1.00 73.31 C ATOM 80 O VAL A 6 4.133 -4.665 -9.835 1.00 23.25 O ATOM 81 CB VAL A 6 5.486 -7.222 -9.403 1.00 0.24 C ATOM 82 CG1 VAL A 6 5.122 -7.930 -10.698 1.00 74.43 C ATOM 83 CG2 VAL A 6 6.353 -8.111 -8.525 1.00 22.24 C ATOM 0 H VAL A 6 6.094 -4.867 -7.871 1.00 73.22 H new ATOM 0 HA VAL A 6 7.034 -6.078 -10.379 1.00 73.12 H new ATOM 0 HB VAL A 6 4.563 -7.006 -8.864 1.00 0.24 H new ATOM 0 HG11 VAL A 6 4.616 -8.868 -10.470 1.00 74.43 H new ATOM 0 HG12 VAL A 6 4.460 -7.294 -11.287 1.00 74.43 H new ATOM 0 HG13 VAL A 6 6.028 -8.136 -11.267 1.00 74.43 H new ATOM 0 HG21 VAL A 6 5.831 -9.047 -8.327 1.00 22.24 H new ATOM 0 HG22 VAL A 6 7.293 -8.321 -9.035 1.00 22.24 H new ATOM 0 HG23 VAL A 6 6.557 -7.603 -7.582 1.00 22.24 H new ATOM 93 N PRO A 7 5.604 -4.392 -11.519 1.00 53.12 N ATOM 94 CA PRO A 7 4.768 -3.451 -12.271 1.00 62.25 C ATOM 95 C PRO A 7 3.538 -4.122 -12.874 1.00 3.23 C ATOM 96 O PRO A 7 3.244 -5.280 -12.578 1.00 21.33 O ATOM 97 CB PRO A 7 5.702 -2.954 -13.378 1.00 32.01 C ATOM 98 CG PRO A 7 6.696 -4.049 -13.555 1.00 22.10 C ATOM 99 CD PRO A 7 6.884 -4.662 -12.195 1.00 0.23 C ATOM 0 HA PRO A 7 4.376 -2.657 -11.636 1.00 62.25 H new ATOM 0 HB2 PRO A 7 5.155 -2.763 -14.301 1.00 32.01 H new ATOM 0 HB3 PRO A 7 6.188 -2.020 -13.096 1.00 32.01 H new ATOM 0 HG2 PRO A 7 6.338 -4.789 -14.270 1.00 22.10 H new ATOM 0 HG3 PRO A 7 7.638 -3.662 -13.942 1.00 22.10 H new ATOM 0 HD2 PRO A 7 7.086 -5.731 -12.261 1.00 0.23 H new ATOM 0 HD3 PRO A 7 7.722 -4.211 -11.663 1.00 0.23 H new ATOM 107 N ILE A 8 2.824 -3.387 -13.720 1.00 21.13 N ATOM 108 CA ILE A 8 1.627 -3.912 -14.364 1.00 70.43 C ATOM 109 C ILE A 8 1.829 -4.051 -15.869 1.00 51.25 C ATOM 110 O ILE A 8 2.154 -3.080 -16.554 1.00 23.30 O ATOM 111 CB ILE A 8 0.405 -3.012 -14.102 1.00 43.02 C ATOM 112 CG1 ILE A 8 0.815 -1.538 -14.130 1.00 63.12 C ATOM 113 CG2 ILE A 8 -0.236 -3.364 -12.768 1.00 45.10 C ATOM 114 CD1 ILE A 8 -0.308 -0.606 -14.525 1.00 55.22 C ATOM 0 H ILE A 8 3.054 -2.427 -13.975 1.00 21.13 H new ATOM 0 HA ILE A 8 1.442 -4.896 -13.932 1.00 70.43 H new ATOM 0 HB ILE A 8 -0.328 -3.181 -14.891 1.00 43.02 H new ATOM 0 HG12 ILE A 8 1.183 -1.253 -13.144 1.00 63.12 H new ATOM 0 HG13 ILE A 8 1.643 -1.413 -14.828 1.00 63.12 H new ATOM 0 HG21 ILE A 8 -1.098 -2.719 -12.597 1.00 45.10 H new ATOM 0 HG22 ILE A 8 -0.559 -4.405 -12.783 1.00 45.10 H new ATOM 0 HG23 ILE A 8 0.489 -3.220 -11.967 1.00 45.10 H new ATOM 0 HD11 ILE A 8 0.055 0.422 -14.524 1.00 55.22 H new ATOM 0 HD12 ILE A 8 -0.661 -0.865 -15.523 1.00 55.22 H new ATOM 0 HD13 ILE A 8 -1.128 -0.702 -13.813 1.00 55.22 H new ATOM 126 N ILE A 9 1.632 -5.262 -16.378 1.00 70.33 N ATOM 127 CA ILE A 9 1.790 -5.527 -17.803 1.00 55.30 C ATOM 128 C ILE A 9 0.689 -6.450 -18.316 1.00 3.32 C ATOM 129 O ILE A 9 0.306 -7.409 -17.645 1.00 45.22 O ATOM 130 CB ILE A 9 3.160 -6.160 -18.110 1.00 54.30 C ATOM 131 CG1 ILE A 9 2.979 -7.568 -18.681 1.00 11.23 C ATOM 132 CG2 ILE A 9 4.019 -6.197 -16.855 1.00 71.21 C ATOM 133 CD1 ILE A 9 2.593 -7.582 -20.143 1.00 71.12 C ATOM 0 H ILE A 9 1.363 -6.076 -15.825 1.00 70.33 H new ATOM 0 HA ILE A 9 1.721 -4.566 -18.312 1.00 55.30 H new ATOM 0 HB ILE A 9 3.668 -5.549 -18.856 1.00 54.30 H new ATOM 0 HG12 ILE A 9 3.907 -8.125 -18.553 1.00 11.23 H new ATOM 0 HG13 ILE A 9 2.213 -8.089 -18.106 1.00 11.23 H new ATOM 0 HG21 ILE A 9 4.984 -6.647 -17.088 1.00 71.21 H new ATOM 0 HG22 ILE A 9 4.171 -5.182 -16.488 1.00 71.21 H new ATOM 0 HG23 ILE A 9 3.518 -6.789 -16.089 1.00 71.21 H new ATOM 0 HD11 ILE A 9 2.482 -8.613 -20.480 1.00 71.12 H new ATOM 0 HD12 ILE A 9 1.649 -7.053 -20.275 1.00 71.12 H new ATOM 0 HD13 ILE A 9 3.369 -7.090 -20.729 1.00 71.12 H new ATOM 145 N TYR A 10 0.186 -6.155 -19.509 1.00 51.21 N ATOM 146 CA TYR A 10 -0.871 -6.958 -20.112 1.00 51.24 C ATOM 147 C TYR A 10 -0.368 -7.667 -21.366 1.00 54.44 C ATOM 148 O TYR A 10 0.528 -7.177 -22.054 1.00 3.13 O ATOM 149 CB TYR A 10 -2.074 -6.079 -20.458 1.00 12.43 C ATOM 150 CG TYR A 10 -2.011 -5.484 -21.847 1.00 20.15 C ATOM 151 CD1 TYR A 10 -1.290 -4.322 -22.094 1.00 14.13 C ATOM 152 CD2 TYR A 10 -2.672 -6.084 -22.911 1.00 53.52 C ATOM 153 CE1 TYR A 10 -1.230 -3.775 -23.361 1.00 13.43 C ATOM 154 CE2 TYR A 10 -2.617 -5.544 -24.182 1.00 25.23 C ATOM 155 CZ TYR A 10 -1.895 -4.390 -24.401 1.00 44.44 C ATOM 156 OH TYR A 10 -1.838 -3.848 -25.665 1.00 63.43 O ATOM 0 H TYR A 10 0.493 -5.366 -20.078 1.00 51.21 H new ATOM 0 HA TYR A 10 -1.177 -7.713 -19.387 1.00 51.24 H new ATOM 0 HB2 TYR A 10 -2.984 -6.672 -20.367 1.00 12.43 H new ATOM 0 HB3 TYR A 10 -2.145 -5.272 -19.729 1.00 12.43 H new ATOM 0 HD1 TYR A 10 -0.768 -3.838 -21.282 1.00 14.13 H new ATOM 0 HD2 TYR A 10 -3.239 -6.988 -22.742 1.00 53.52 H new ATOM 0 HE1 TYR A 10 -0.666 -2.871 -23.536 1.00 13.43 H new ATOM 0 HE2 TYR A 10 -3.136 -6.023 -24.999 1.00 25.23 H new ATOM 0 HH TYR A 10 -0.985 -3.379 -25.782 1.00 63.43 H new ATOM 166 N CYS A 11 -0.953 -8.823 -21.659 1.00 33.42 N ATOM 167 CA CYS A 11 -0.567 -9.602 -22.829 1.00 51.23 C ATOM 168 C CYS A 11 -1.760 -10.371 -23.389 1.00 33.01 C ATOM 169 O CYS A 11 -2.399 -11.147 -22.680 1.00 32.21 O ATOM 170 CB CYS A 11 0.559 -10.574 -22.472 1.00 74.42 C ATOM 171 SG CYS A 11 1.419 -11.278 -23.915 1.00 45.45 S ATOM 0 H CYS A 11 -1.697 -9.242 -21.101 1.00 33.42 H new ATOM 0 HA CYS A 11 -0.212 -8.911 -23.593 1.00 51.23 H new ATOM 0 HB2 CYS A 11 1.286 -10.057 -21.846 1.00 74.42 H new ATOM 0 HB3 CYS A 11 0.147 -11.388 -21.876 1.00 74.42 H new ATOM 176 N ASN A 12 -2.054 -10.149 -24.666 1.00 60.21 N ATOM 177 CA ASN A 12 -3.170 -10.821 -25.321 1.00 53.14 C ATOM 178 C ASN A 12 -2.674 -11.745 -26.430 1.00 15.05 C ATOM 179 O ASN A 12 -2.592 -11.348 -27.592 1.00 72.31 O ATOM 180 CB ASN A 12 -4.144 -9.792 -25.898 1.00 54.42 C ATOM 181 CG ASN A 12 -5.466 -9.767 -25.156 1.00 35.24 C ATOM 182 OD1 ASN A 12 -6.204 -10.753 -25.146 1.00 51.22 O ATOM 183 ND2 ASN A 12 -5.772 -8.637 -24.529 1.00 20.23 N ATOM 0 H ASN A 12 -1.535 -9.509 -25.267 1.00 60.21 H new ATOM 0 HA ASN A 12 -3.687 -11.423 -24.574 1.00 53.14 H new ATOM 0 HB2 ASN A 12 -3.689 -8.802 -25.857 1.00 54.42 H new ATOM 0 HB3 ASN A 12 -4.325 -10.017 -26.949 1.00 54.42 H new ATOM 0 HD21 ASN A 12 -6.648 -8.561 -24.013 1.00 20.23 H new ATOM 0 HD22 ASN A 12 -5.131 -7.845 -24.564 1.00 20.23 H new ATOM 190 N ARG A 13 -2.346 -12.979 -26.061 1.00 0.23 N ATOM 191 CA ARG A 13 -1.858 -13.959 -27.023 1.00 22.41 C ATOM 192 C ARG A 13 -2.898 -14.220 -28.108 1.00 61.54 C ATOM 193 O ARG A 13 -2.586 -14.783 -29.158 1.00 72.21 O ATOM 194 CB ARG A 13 -1.505 -15.268 -26.314 1.00 64.45 C ATOM 195 CG ARG A 13 -0.052 -15.350 -25.875 1.00 21.33 C ATOM 196 CD ARG A 13 0.065 -15.563 -24.374 1.00 35.44 C ATOM 197 NE ARG A 13 0.258 -16.971 -24.034 1.00 1.41 N ATOM 198 CZ ARG A 13 0.455 -17.407 -22.795 1.00 21.11 C ATOM 199 NH1 ARG A 13 0.484 -16.550 -21.783 1.00 71.54 N ATOM 200 NH2 ARG A 13 0.623 -18.703 -22.566 1.00 22.23 N ATOM 0 H ARG A 13 -2.409 -13.323 -25.103 1.00 0.23 H new ATOM 0 HA ARG A 13 -0.962 -13.555 -27.493 1.00 22.41 H new ATOM 0 HB2 ARG A 13 -2.147 -15.383 -25.440 1.00 64.45 H new ATOM 0 HB3 ARG A 13 -1.722 -16.103 -26.981 1.00 64.45 H new ATOM 0 HG2 ARG A 13 0.442 -16.168 -26.399 1.00 21.33 H new ATOM 0 HG3 ARG A 13 0.466 -14.433 -26.155 1.00 21.33 H new ATOM 0 HD2 ARG A 13 0.901 -14.979 -23.989 1.00 35.44 H new ATOM 0 HD3 ARG A 13 -0.835 -15.192 -23.884 1.00 35.44 H new ATOM 0 HE ARG A 13 0.240 -17.656 -24.789 1.00 1.41 H new ATOM 0 HH11 ARG A 13 0.355 -15.553 -21.955 1.00 71.54 H new ATOM 0 HH12 ARG A 13 0.635 -16.888 -20.833 1.00 71.54 H new ATOM 0 HH21 ARG A 13 0.601 -19.365 -23.342 1.00 22.23 H new ATOM 0 HH22 ARG A 13 0.774 -19.037 -21.614 1.00 22.23 H new ATOM 214 N ARG A 14 -4.134 -13.808 -27.847 1.00 72.54 N ATOM 215 CA ARG A 14 -5.220 -13.999 -28.801 1.00 33.40 C ATOM 216 C ARG A 14 -5.044 -13.091 -30.015 1.00 33.35 C ATOM 217 O ARG A 14 -5.228 -13.518 -31.155 1.00 45.22 O ATOM 218 CB ARG A 14 -6.568 -13.721 -28.133 1.00 53.14 C ATOM 219 CG ARG A 14 -6.950 -14.747 -27.079 1.00 64.33 C ATOM 220 CD ARG A 14 -7.483 -14.081 -25.821 1.00 34.43 C ATOM 221 NE ARG A 14 -7.834 -15.057 -24.792 1.00 4.13 N ATOM 222 CZ ARG A 14 -8.433 -14.738 -23.650 1.00 42.30 C ATOM 223 NH1 ARG A 14 -8.747 -13.476 -23.393 1.00 13.43 N ATOM 224 NH2 ARG A 14 -8.719 -15.682 -22.763 1.00 72.10 N ATOM 0 H ARG A 14 -4.408 -13.340 -26.983 1.00 72.54 H new ATOM 0 HA ARG A 14 -5.196 -15.035 -29.138 1.00 33.40 H new ATOM 0 HB2 ARG A 14 -6.539 -12.734 -27.672 1.00 53.14 H new ATOM 0 HB3 ARG A 14 -7.344 -13.693 -28.898 1.00 53.14 H new ATOM 0 HG2 ARG A 14 -7.705 -15.421 -27.483 1.00 64.33 H new ATOM 0 HG3 ARG A 14 -6.080 -15.355 -26.830 1.00 64.33 H new ATOM 0 HD2 ARG A 14 -6.733 -13.394 -25.429 1.00 34.43 H new ATOM 0 HD3 ARG A 14 -8.361 -13.485 -26.070 1.00 34.43 H new ATOM 0 HE ARG A 14 -7.607 -16.037 -24.960 1.00 4.13 H new ATOM 0 HH11 ARG A 14 -8.529 -12.748 -24.073 1.00 13.43 H new ATOM 0 HH12 ARG A 14 -9.207 -13.233 -22.515 1.00 13.43 H new ATOM 0 HH21 ARG A 14 -8.479 -16.654 -22.957 1.00 72.10 H new ATOM 0 HH22 ARG A 14 -9.179 -15.436 -21.887 1.00 72.10 H new ATOM 238 N THR A 15 -4.688 -11.836 -29.761 1.00 51.31 N ATOM 239 CA THR A 15 -4.489 -10.867 -30.831 1.00 40.25 C ATOM 240 C THR A 15 -3.018 -10.489 -30.965 1.00 32.05 C ATOM 241 O THR A 15 -2.667 -9.574 -31.708 1.00 70.35 O ATOM 242 CB THR A 15 -5.316 -9.589 -30.594 1.00 20.22 C ATOM 243 OG1 THR A 15 -4.975 -8.597 -31.568 1.00 10.31 O ATOM 244 CG2 THR A 15 -5.073 -9.040 -29.196 1.00 54.21 C ATOM 0 H THR A 15 -4.532 -11.467 -28.823 1.00 51.31 H new ATOM 0 HA THR A 15 -4.825 -11.342 -31.753 1.00 40.25 H new ATOM 0 HB THR A 15 -6.372 -9.842 -30.690 1.00 20.22 H new ATOM 0 HG1 THR A 15 -4.146 -8.856 -32.022 1.00 10.31 H new ATOM 0 HG21 THR A 15 -5.667 -8.138 -29.051 1.00 54.21 H new ATOM 0 HG22 THR A 15 -5.361 -9.787 -28.457 1.00 54.21 H new ATOM 0 HG23 THR A 15 -4.016 -8.801 -29.077 1.00 54.21 H new ATOM 252 N GLY A 16 -2.161 -11.200 -30.238 1.00 61.44 N ATOM 253 CA GLY A 16 -0.737 -10.924 -30.291 1.00 32.44 C ATOM 254 C GLY A 16 -0.415 -9.478 -29.974 1.00 10.53 C ATOM 255 O GLY A 16 -0.021 -8.713 -30.855 1.00 74.52 O ATOM 0 H GLY A 16 -2.427 -11.962 -29.614 1.00 61.44 H new ATOM 0 HA2 GLY A 16 -0.218 -11.572 -29.585 1.00 32.44 H new ATOM 0 HA3 GLY A 16 -0.359 -11.168 -31.284 1.00 32.44 H new ATOM 259 N LYS A 17 -0.584 -9.098 -28.711 1.00 63.34 N ATOM 260 CA LYS A 17 -0.309 -7.733 -28.279 1.00 22.21 C ATOM 261 C LYS A 17 -0.095 -7.673 -26.770 1.00 34.22 C ATOM 262 O LYS A 17 -0.984 -8.022 -25.992 1.00 73.34 O ATOM 263 CB LYS A 17 -1.460 -6.808 -28.679 1.00 73.00 C ATOM 264 CG LYS A 17 -2.657 -6.889 -27.747 1.00 53.25 C ATOM 265 CD LYS A 17 -3.871 -6.190 -28.337 1.00 60.22 C ATOM 266 CE LYS A 17 -3.747 -4.678 -28.237 1.00 1.42 C ATOM 267 NZ LYS A 17 -3.836 -4.024 -29.572 1.00 2.01 N ATOM 0 H LYS A 17 -0.910 -9.717 -27.969 1.00 63.34 H new ATOM 0 HA LYS A 17 0.604 -7.400 -28.771 1.00 22.21 H new ATOM 0 HB2 LYS A 17 -1.098 -5.780 -28.703 1.00 73.00 H new ATOM 0 HB3 LYS A 17 -1.780 -7.057 -29.691 1.00 73.00 H new ATOM 0 HG2 LYS A 17 -2.897 -7.934 -27.551 1.00 53.25 H new ATOM 0 HG3 LYS A 17 -2.405 -6.435 -26.789 1.00 53.25 H new ATOM 0 HD2 LYS A 17 -3.986 -6.478 -29.382 1.00 60.22 H new ATOM 0 HD3 LYS A 17 -4.770 -6.518 -27.815 1.00 60.22 H new ATOM 0 HE2 LYS A 17 -4.534 -4.291 -27.590 1.00 1.42 H new ATOM 0 HE3 LYS A 17 -2.796 -4.422 -27.770 1.00 1.42 H new ATOM 0 HZ1 LYS A 17 -3.747 -2.994 -29.461 1.00 2.01 H new ATOM 0 HZ2 LYS A 17 -3.069 -4.374 -30.182 1.00 2.01 H new ATOM 0 HZ3 LYS A 17 -4.754 -4.247 -30.007 1.00 2.01 H new ATOM 281 N CYS A 18 1.088 -7.227 -26.361 1.00 71.35 N ATOM 282 CA CYS A 18 1.418 -7.120 -24.946 1.00 22.14 C ATOM 283 C CYS A 18 2.183 -5.830 -24.661 1.00 72.45 C ATOM 284 O CYS A 18 2.696 -5.188 -25.577 1.00 11.41 O ATOM 285 CB CYS A 18 2.248 -8.326 -24.501 1.00 61.34 C ATOM 286 SG CYS A 18 1.753 -9.897 -25.280 1.00 41.14 S ATOM 0 H CYS A 18 1.835 -6.934 -26.991 1.00 71.35 H new ATOM 0 HA CYS A 18 0.485 -7.101 -24.382 1.00 22.14 H new ATOM 0 HB2 CYS A 18 3.297 -8.135 -24.727 1.00 61.34 H new ATOM 0 HB3 CYS A 18 2.169 -8.429 -23.419 1.00 61.34 H new ATOM 291 N GLN A 19 2.254 -5.460 -23.387 1.00 51.31 N ATOM 292 CA GLN A 19 2.955 -4.247 -22.983 1.00 2.12 C ATOM 293 C GLN A 19 2.858 -4.039 -21.475 1.00 63.01 C ATOM 294 O GLN A 19 1.950 -4.557 -20.824 1.00 44.24 O ATOM 295 CB GLN A 19 2.381 -3.033 -23.715 1.00 45.40 C ATOM 296 CG GLN A 19 2.358 -1.768 -22.871 1.00 63.41 C ATOM 297 CD GLN A 19 1.883 -0.557 -23.648 1.00 55.31 C ATOM 298 OE1 GLN A 19 2.446 0.532 -23.529 1.00 74.20 O ATOM 299 NE2 GLN A 19 0.840 -0.739 -24.450 1.00 62.43 N ATOM 0 H GLN A 19 1.835 -5.982 -22.617 1.00 51.31 H new ATOM 0 HA GLN A 19 4.006 -4.359 -23.249 1.00 2.12 H new ATOM 0 HB2 GLN A 19 2.970 -2.849 -24.614 1.00 45.40 H new ATOM 0 HB3 GLN A 19 1.366 -3.262 -24.040 1.00 45.40 H new ATOM 0 HG2 GLN A 19 1.706 -1.922 -22.011 1.00 63.41 H new ATOM 0 HG3 GLN A 19 3.358 -1.576 -22.483 1.00 63.41 H new ATOM 0 HE21 GLN A 19 0.404 -1.658 -24.518 1.00 62.43 H new ATOM 0 HE22 GLN A 19 0.475 0.041 -24.997 1.00 62.43 H new ATOM 308 N ARG A 20 3.800 -3.279 -20.926 1.00 12.41 N ATOM 309 CA ARG A 20 3.821 -3.004 -19.494 1.00 41.33 C ATOM 310 C ARG A 20 3.606 -1.518 -19.223 1.00 5.43 C ATOM 311 O ARG A 20 4.276 -0.666 -19.808 1.00 13.10 O ATOM 312 CB ARG A 20 5.149 -3.458 -18.886 1.00 3.41 C ATOM 313 CG ARG A 20 5.961 -2.324 -18.280 1.00 73.11 C ATOM 314 CD ARG A 20 7.194 -2.845 -17.558 1.00 74.35 C ATOM 315 NE ARG A 20 8.346 -1.967 -17.740 1.00 63.34 N ATOM 316 CZ ARG A 20 8.975 -1.810 -18.900 1.00 73.22 C ATOM 317 NH1 ARG A 20 8.564 -2.468 -19.975 1.00 74.52 N ATOM 318 NH2 ARG A 20 10.017 -0.993 -18.986 1.00 55.13 N ATOM 0 H ARG A 20 4.558 -2.843 -21.451 1.00 12.41 H new ATOM 0 HA ARG A 20 3.007 -3.561 -19.030 1.00 41.33 H new ATOM 0 HB2 ARG A 20 4.950 -4.203 -18.116 1.00 3.41 H new ATOM 0 HB3 ARG A 20 5.744 -3.947 -19.657 1.00 3.41 H new ATOM 0 HG2 ARG A 20 6.264 -1.632 -19.066 1.00 73.11 H new ATOM 0 HG3 ARG A 20 5.340 -1.763 -17.582 1.00 73.11 H new ATOM 0 HD2 ARG A 20 6.977 -2.943 -16.494 1.00 74.35 H new ATOM 0 HD3 ARG A 20 7.436 -3.842 -17.927 1.00 74.35 H new ATOM 0 HE ARG A 20 8.687 -1.445 -16.932 1.00 63.34 H new ATOM 0 HH11 ARG A 20 7.763 -3.097 -19.913 1.00 74.52 H new ATOM 0 HH12 ARG A 20 9.049 -2.346 -20.864 1.00 74.52 H new ATOM 0 HH21 ARG A 20 10.336 -0.485 -18.161 1.00 55.13 H new ATOM 0 HH22 ARG A 20 10.499 -0.873 -19.877 1.00 55.13 H new ATOM 332 N PHE A 21 2.668 -1.214 -18.332 1.00 4.42 N ATOM 333 CA PHE A 21 2.364 0.169 -17.984 1.00 2.43 C ATOM 334 C PHE A 21 3.168 0.613 -16.765 1.00 32.34 C ATOM 335 O PHE A 21 4.282 1.118 -16.894 1.00 40.23 O ATOM 336 CB PHE A 21 0.868 0.331 -17.708 1.00 72.14 C ATOM 337 CG PHE A 21 0.002 -0.001 -18.890 1.00 33.33 C ATOM 338 CD1 PHE A 21 -1.132 0.745 -19.166 1.00 52.40 C ATOM 339 CD2 PHE A 21 0.321 -1.061 -19.724 1.00 3.34 C ATOM 340 CE1 PHE A 21 -1.931 0.443 -20.253 1.00 32.45 C ATOM 341 CE2 PHE A 21 -0.474 -1.368 -20.812 1.00 4.13 C ATOM 342 CZ PHE A 21 -1.602 -0.616 -21.076 1.00 22.22 C ATOM 0 H PHE A 21 2.105 -1.907 -17.838 1.00 4.42 H new ATOM 0 HA PHE A 21 2.641 0.799 -18.829 1.00 2.43 H new ATOM 0 HB2 PHE A 21 0.589 -0.310 -16.872 1.00 72.14 H new ATOM 0 HB3 PHE A 21 0.672 1.358 -17.401 1.00 72.14 H new ATOM 0 HD1 PHE A 21 -1.395 1.573 -18.524 1.00 52.40 H new ATOM 0 HD2 PHE A 21 1.201 -1.654 -19.521 1.00 3.34 H new ATOM 0 HE1 PHE A 21 -2.811 1.034 -20.458 1.00 32.45 H new ATOM 0 HE2 PHE A 21 -0.213 -2.195 -21.455 1.00 4.13 H new ATOM 0 HZ PHE A 21 -2.226 -0.856 -21.925 1.00 22.22 H new TER 352 PHE A 21