USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 243 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 CYS SG : rot -91:sc= -22.6! USER MOD Set 1.2: A 21 CYS SG : rot 168:sc= -20.1! USER MOD Single : A 1 THR N :NH3+ 174:sc= 0.0029 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.00347 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.381 X(o=-0.38,f=0) USER MOD Single : A 11 SER OG : rot 79:sc= 1.01 USER MOD Single : A 14 SER OG : rot -95:sc= -0.004 USER MOD Single : A 20 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.517) USER MOD Single : A 25 LYS NZ :NH3+ 143:sc= 0.00175 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= 0.668 K(o=0.67,f=-4.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.026 -1.070 -1.854 1.00 1.00 N ATOM 2 CA THR A 1 1.663 0.285 -2.226 1.00 1.00 C ATOM 3 C THR A 1 0.143 0.450 -2.213 1.00 1.00 C ATOM 4 O THR A 1 -0.386 1.269 -1.465 1.00 1.00 O ATOM 5 CB THR A 1 2.296 0.586 -3.587 1.00 1.00 C ATOM 6 OG1 THR A 1 3.694 0.641 -3.314 1.00 1.00 O ATOM 7 CG2 THR A 1 1.959 1.991 -4.089 1.00 1.00 C ATOM 0 H1 THR A 1 3.052 -1.197 -1.965 1.00 1.00 H new ATOM 0 H2 THR A 1 1.761 -1.241 -0.863 1.00 1.00 H new ATOM 0 H3 THR A 1 1.525 -1.744 -2.467 1.00 1.00 H new ATOM 0 HA THR A 1 2.044 1.010 -1.507 1.00 1.00 H new ATOM 0 HB THR A 1 1.960 -0.151 -4.316 1.00 1.00 H new ATOM 0 HG1 THR A 1 4.182 0.830 -4.143 1.00 1.00 H new ATOM 0 HG21 THR A 1 2.432 2.154 -5.057 1.00 1.00 H new ATOM 0 HG22 THR A 1 0.878 2.091 -4.191 1.00 1.00 H new ATOM 0 HG23 THR A 1 2.326 2.730 -3.377 1.00 1.00 H new ATOM 15 N VAL A 2 -0.511 -0.335 -3.053 1.00 1.00 N ATOM 16 CA VAL A 2 -1.959 -0.283 -3.146 1.00 1.00 C ATOM 17 C VAL A 2 -2.550 -1.567 -2.561 1.00 1.00 C ATOM 18 O VAL A 2 -1.927 -2.215 -1.721 1.00 1.00 O ATOM 19 CB VAL A 2 -2.383 -0.040 -4.598 1.00 1.00 C ATOM 20 CG1 VAL A 2 -2.458 -1.356 -5.374 1.00 1.00 C ATOM 21 CG2 VAL A 2 -3.712 0.708 -4.662 1.00 1.00 C ATOM 0 H VAL A 2 -0.066 -1.010 -3.675 1.00 1.00 H new ATOM 0 HA VAL A 2 -2.348 0.551 -2.562 1.00 1.00 H new ATOM 0 HB VAL A 2 -1.624 0.585 -5.069 1.00 1.00 H new ATOM 0 HG11 VAL A 2 -2.761 -1.156 -6.402 1.00 1.00 H new ATOM 0 HG12 VAL A 2 -1.479 -1.836 -5.371 1.00 1.00 H new ATOM 0 HG13 VAL A 2 -3.187 -2.015 -4.903 1.00 1.00 H new ATOM 0 HG21 VAL A 2 -3.990 0.868 -5.704 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -4.485 0.120 -4.166 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -3.612 1.671 -4.162 1.00 1.00 H new ATOM 31 N CYS A 3 -3.747 -1.898 -3.026 1.00 1.00 N ATOM 32 CA CYS A 3 -4.427 -3.092 -2.558 1.00 1.00 C ATOM 33 C CYS A 3 -4.340 -4.157 -3.655 1.00 1.00 C ATOM 34 O CYS A 3 -4.253 -3.827 -4.837 1.00 1.00 O ATOM 35 CB CYS A 3 -5.875 -2.800 -2.160 1.00 1.00 C ATOM 36 SG CYS A 3 -7.103 -3.059 -3.491 1.00 1.00 S ATOM 0 H CYS A 3 -4.262 -1.359 -3.722 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.939 -3.460 -1.656 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -6.139 -3.433 -1.313 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.942 -1.767 -1.819 1.00 1.00 H new ATOM 0 HG CYS A 3 -7.276 -1.948 -4.144 1.00 1.00 H new ATOM 41 N ASN A 4 -4.368 -5.409 -3.224 1.00 1.00 N ATOM 42 CA ASN A 4 -4.295 -6.522 -4.155 1.00 1.00 C ATOM 43 C ASN A 4 -5.612 -6.626 -4.926 1.00 1.00 C ATOM 44 O ASN A 4 -6.687 -6.511 -4.341 1.00 1.00 O ATOM 45 CB ASN A 4 -4.074 -7.843 -3.418 1.00 1.00 C ATOM 46 CG ASN A 4 -2.607 -8.272 -3.486 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.807 -7.988 -2.609 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.296 -8.968 -4.576 1.00 1.00 N ATOM 0 H ASN A 4 -4.440 -5.678 -2.243 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.459 -6.341 -4.830 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.377 -7.737 -2.376 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.703 -8.617 -3.856 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.341 -9.298 -4.715 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -3.013 -9.172 -5.272 1.00 1.00 H new ATOM 55 N LEU A 5 -5.486 -6.839 -6.227 1.00 1.00 N ATOM 56 CA LEU A 5 -6.652 -6.960 -7.084 1.00 1.00 C ATOM 57 C LEU A 5 -7.372 -8.274 -6.777 1.00 1.00 C ATOM 58 O LEU A 5 -8.434 -8.275 -6.156 1.00 1.00 O ATOM 59 CB LEU A 5 -6.256 -6.804 -8.553 1.00 1.00 C ATOM 60 CG LEU A 5 -7.396 -6.494 -9.526 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.705 -7.136 -9.058 1.00 1.00 C ATOM 62 CD2 LEU A 5 -7.542 -4.986 -9.737 1.00 1.00 C ATOM 0 H LEU A 5 -4.592 -6.931 -6.709 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.358 -6.155 -6.881 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -5.516 -6.008 -8.626 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.768 -7.723 -8.877 1.00 1.00 H new ATOM 0 HG LEU A 5 -7.149 -6.932 -10.493 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.499 -6.901 -9.766 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -8.579 -8.217 -8.999 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -8.969 -6.748 -8.074 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -8.359 -4.793 -10.432 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -7.756 -4.504 -8.783 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.615 -4.584 -10.146 1.00 1.00 H new ATOM 74 N ARG A 6 -6.764 -9.364 -7.227 1.00 1.00 N ATOM 75 CA ARG A 6 -7.334 -10.682 -7.007 1.00 1.00 C ATOM 76 C ARG A 6 -7.790 -10.828 -5.553 1.00 1.00 C ATOM 77 O ARG A 6 -8.883 -11.324 -5.289 1.00 1.00 O ATOM 78 CB ARG A 6 -6.320 -11.780 -7.331 1.00 1.00 C ATOM 79 CG ARG A 6 -6.172 -11.960 -8.842 1.00 1.00 C ATOM 80 CD ARG A 6 -4.757 -11.599 -9.300 1.00 1.00 C ATOM 81 NE ARG A 6 -4.696 -11.567 -10.778 1.00 1.00 N ATOM 82 CZ ARG A 6 -3.809 -10.831 -11.484 1.00 1.00 C ATOM 83 NH1 ARG A 6 -2.899 -10.062 -10.851 1.00 1.00 N ATOM 84 NH2 ARG A 6 -3.844 -10.880 -12.802 1.00 1.00 N ATOM 0 H ARG A 6 -5.884 -9.360 -7.742 1.00 1.00 H new ATOM 0 HA ARG A 6 -8.192 -10.788 -7.671 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -5.353 -11.528 -6.895 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -6.638 -12.719 -6.879 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -6.394 -12.992 -9.113 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.897 -11.332 -9.360 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.471 -10.628 -8.895 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -4.044 -12.328 -8.914 1.00 1.00 H new ATOM 0 HE ARG A 6 -5.365 -12.136 -11.297 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.877 -10.033 -9.832 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.233 -9.510 -11.392 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -4.533 -11.467 -13.272 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.182 -10.331 -13.351 1.00 1.00 H new ATOM 97 N ARG A 7 -6.926 -10.391 -4.650 1.00 1.00 N ATOM 98 CA ARG A 7 -7.226 -10.466 -3.229 1.00 1.00 C ATOM 99 C ARG A 7 -8.461 -9.626 -2.902 1.00 1.00 C ATOM 100 O ARG A 7 -9.332 -10.064 -2.151 1.00 1.00 O ATOM 101 CB ARG A 7 -6.045 -9.972 -2.390 1.00 1.00 C ATOM 102 CG ARG A 7 -6.138 -10.491 -0.955 1.00 1.00 C ATOM 103 CD ARG A 7 -6.444 -9.355 0.020 1.00 1.00 C ATOM 104 NE ARG A 7 -6.727 -9.906 1.362 1.00 1.00 N ATOM 105 CZ ARG A 7 -5.777 -10.319 2.227 1.00 1.00 C ATOM 106 NH1 ARG A 7 -4.470 -10.249 1.892 1.00 1.00 N ATOM 107 NH2 ARG A 7 -6.142 -10.794 3.402 1.00 1.00 N ATOM 0 H ARG A 7 -6.018 -9.984 -4.873 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.418 -11.511 -2.986 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.110 -10.304 -2.841 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.028 -8.882 -2.386 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -6.917 -11.251 -0.889 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -5.200 -10.971 -0.677 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -5.598 -8.669 0.070 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -7.300 -8.780 -0.335 1.00 1.00 H new ATOM 0 HE ARG A 7 -7.702 -9.979 1.653 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -4.196 -9.882 0.980 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -3.757 -10.563 2.551 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -7.131 -10.845 3.646 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -5.435 -11.110 4.066 1.00 1.00 H new ATOM 120 N CYS A 8 -8.501 -8.435 -3.482 1.00 1.00 N ATOM 121 CA CYS A 8 -9.616 -7.531 -3.261 1.00 1.00 C ATOM 122 C CYS A 8 -10.865 -8.144 -3.896 1.00 1.00 C ATOM 123 O CYS A 8 -11.933 -8.157 -3.285 1.00 1.00 O ATOM 124 CB CYS A 8 -9.326 -6.132 -3.808 1.00 1.00 C ATOM 125 SG CYS A 8 -10.806 -5.084 -4.058 1.00 1.00 S ATOM 0 H CYS A 8 -7.778 -8.075 -4.105 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.779 -7.405 -2.191 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.649 -5.622 -3.123 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -8.803 -6.230 -4.759 1.00 1.00 H new ATOM 130 N GLN A 9 -10.689 -8.639 -5.113 1.00 1.00 N ATOM 131 CA GLN A 9 -11.789 -9.253 -5.835 1.00 1.00 C ATOM 132 C GLN A 9 -12.312 -10.474 -5.073 1.00 1.00 C ATOM 133 O GLN A 9 -13.521 -10.682 -4.982 1.00 1.00 O ATOM 134 CB GLN A 9 -11.367 -9.635 -7.255 1.00 1.00 C ATOM 135 CG GLN A 9 -11.342 -11.155 -7.429 1.00 1.00 C ATOM 136 CD GLN A 9 -10.899 -11.537 -8.845 1.00 1.00 C ATOM 137 OE1 GLN A 9 -10.002 -12.338 -9.047 1.00 1.00 O ATOM 138 NE2 GLN A 9 -11.577 -10.919 -9.809 1.00 1.00 N ATOM 0 H GLN A 9 -9.802 -8.627 -5.616 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.596 -8.525 -5.913 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -12.057 -9.194 -7.974 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.380 -9.225 -7.468 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.663 -11.597 -6.700 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -12.333 -11.564 -7.231 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.317 -10.259 -9.570 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.357 -11.105 -10.787 1.00 1.00 H new ATOM 147 N LEU A 10 -11.375 -11.246 -4.543 1.00 1.00 N ATOM 148 CA LEU A 10 -11.725 -12.440 -3.792 1.00 1.00 C ATOM 149 C LEU A 10 -12.376 -12.030 -2.469 1.00 1.00 C ATOM 150 O LEU A 10 -13.193 -12.769 -1.921 1.00 1.00 O ATOM 151 CB LEU A 10 -10.503 -13.343 -3.622 1.00 1.00 C ATOM 152 CG LEU A 10 -9.794 -13.267 -2.270 1.00 1.00 C ATOM 153 CD1 LEU A 10 -10.659 -13.867 -1.160 1.00 1.00 C ATOM 154 CD2 LEU A 10 -8.412 -13.922 -2.336 1.00 1.00 C ATOM 0 H LEU A 10 -10.373 -11.068 -4.619 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.457 -13.034 -4.339 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -10.813 -14.375 -3.790 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -9.783 -13.096 -4.402 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.641 -12.216 -2.026 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -10.130 -13.799 -0.210 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -11.598 -13.317 -1.093 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -10.867 -14.913 -1.386 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -7.930 -13.854 -1.361 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -8.519 -14.970 -2.615 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -7.801 -13.409 -3.079 1.00 1.00 H new ATOM 166 N SER A 11 -11.990 -10.855 -1.996 1.00 1.00 N ATOM 167 CA SER A 11 -12.528 -10.338 -0.748 1.00 1.00 C ATOM 168 C SER A 11 -14.029 -10.088 -0.887 1.00 1.00 C ATOM 169 O SER A 11 -14.820 -10.575 -0.082 1.00 1.00 O ATOM 170 CB SER A 11 -11.810 -9.052 -0.331 1.00 1.00 C ATOM 171 OG SER A 11 -10.412 -9.255 -0.150 1.00 1.00 O ATOM 0 H SER A 11 -11.312 -10.246 -2.453 1.00 1.00 H new ATOM 0 HA SER A 11 -12.363 -11.083 0.030 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.970 -8.286 -1.089 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.245 -8.678 0.596 1.00 1.00 H new ATOM 0 HG SER A 11 -9.968 -9.269 -1.023 1.00 1.00 H new ATOM 177 N CYS A 12 -14.378 -9.329 -1.914 1.00 1.00 N ATOM 178 CA CYS A 12 -15.772 -9.006 -2.171 1.00 1.00 C ATOM 179 C CYS A 12 -16.499 -10.296 -2.556 1.00 1.00 C ATOM 180 O CYS A 12 -17.661 -10.488 -2.200 1.00 1.00 O ATOM 181 CB CYS A 12 -15.915 -7.927 -3.246 1.00 1.00 C ATOM 182 SG CYS A 12 -15.666 -6.215 -2.652 1.00 1.00 S ATOM 0 H CYS A 12 -13.718 -8.927 -2.580 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.224 -8.589 -1.271 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.197 -8.129 -4.041 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.909 -8.003 -3.687 1.00 1.00 H new ATOM 187 N ARG A 13 -15.785 -11.149 -3.276 1.00 1.00 N ATOM 188 CA ARG A 13 -16.348 -12.415 -3.713 1.00 1.00 C ATOM 189 C ARG A 13 -17.193 -13.034 -2.598 1.00 1.00 C ATOM 190 O ARG A 13 -18.147 -13.761 -2.868 1.00 1.00 O ATOM 191 CB ARG A 13 -15.247 -13.399 -4.112 1.00 1.00 C ATOM 192 CG ARG A 13 -15.795 -14.493 -5.033 1.00 1.00 C ATOM 193 CD ARG A 13 -15.143 -14.425 -6.414 1.00 1.00 C ATOM 194 NE ARG A 13 -13.863 -15.167 -6.407 1.00 1.00 N ATOM 195 CZ ARG A 13 -13.769 -16.515 -6.432 1.00 1.00 C ATOM 196 NH1 ARG A 13 -14.882 -17.277 -6.467 1.00 1.00 N ATOM 197 NH2 ARG A 13 -12.572 -17.072 -6.423 1.00 1.00 N ATOM 0 H ARG A 13 -14.821 -10.988 -3.568 1.00 1.00 H new ATOM 0 HA ARG A 13 -16.975 -12.216 -4.582 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.442 -12.864 -4.616 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.818 -13.852 -3.218 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -15.613 -15.472 -4.589 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.875 -14.383 -5.131 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -15.813 -14.847 -7.163 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.969 -13.386 -6.692 1.00 1.00 H new ATOM 0 HE ARG A 13 -12.998 -14.628 -6.382 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -15.802 -16.836 -6.475 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -14.804 -18.294 -6.486 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -11.737 -16.486 -6.398 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -12.482 -18.088 -6.441 1.00 1.00 H new ATOM 210 N SER A 14 -16.815 -12.718 -1.367 1.00 1.00 N ATOM 211 CA SER A 14 -17.526 -13.232 -0.211 1.00 1.00 C ATOM 212 C SER A 14 -19.024 -12.953 -0.351 1.00 1.00 C ATOM 213 O SER A 14 -19.853 -13.788 0.011 1.00 1.00 O ATOM 214 CB SER A 14 -16.991 -12.617 1.081 1.00 1.00 C ATOM 215 OG SER A 14 -17.513 -11.311 1.307 1.00 1.00 O ATOM 0 H SER A 14 -16.025 -12.112 -1.147 1.00 1.00 H new ATOM 0 HA SER A 14 -17.367 -14.309 -0.162 1.00 1.00 H new ATOM 0 HB2 SER A 14 -17.248 -13.261 1.922 1.00 1.00 H new ATOM 0 HB3 SER A 14 -15.903 -12.570 1.037 1.00 1.00 H new ATOM 0 HG SER A 14 -16.881 -10.643 0.968 1.00 1.00 H new ATOM 221 N LEU A 15 -19.328 -11.776 -0.879 1.00 1.00 N ATOM 222 CA LEU A 15 -20.711 -11.378 -1.072 1.00 1.00 C ATOM 223 C LEU A 15 -21.270 -12.073 -2.313 1.00 1.00 C ATOM 224 O LEU A 15 -22.482 -12.228 -2.451 1.00 1.00 O ATOM 225 CB LEU A 15 -20.828 -9.852 -1.116 1.00 1.00 C ATOM 226 CG LEU A 15 -21.414 -9.189 0.128 1.00 1.00 C ATOM 227 CD1 LEU A 15 -22.865 -9.619 0.349 1.00 1.00 C ATOM 228 CD2 LEU A 15 -20.542 -9.461 1.355 1.00 1.00 C ATOM 0 H LEU A 15 -18.640 -11.086 -1.179 1.00 1.00 H new ATOM 0 HA LEU A 15 -21.320 -11.698 -0.227 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.836 -9.436 -1.292 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.444 -9.579 -1.973 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.420 -8.111 -0.031 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -23.257 -9.132 1.242 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -23.465 -9.332 -0.514 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.908 -10.701 0.477 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -20.981 -8.978 2.228 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -20.481 -10.536 1.527 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -19.541 -9.064 1.186 1.00 1.00 H new ATOM 240 N GLY A 16 -20.358 -12.473 -3.188 1.00 1.00 N ATOM 241 CA GLY A 16 -20.745 -13.148 -4.416 1.00 1.00 C ATOM 242 C GLY A 16 -20.281 -12.363 -5.645 1.00 1.00 C ATOM 243 O GLY A 16 -19.901 -12.951 -6.655 1.00 1.00 O ATOM 0 H GLY A 16 -19.353 -12.343 -3.071 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.314 -14.149 -4.436 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.828 -13.267 -4.444 1.00 1.00 H new ATOM 247 N LEU A 17 -20.328 -11.044 -5.516 1.00 1.00 N ATOM 248 CA LEU A 17 -19.916 -10.173 -6.603 1.00 1.00 C ATOM 249 C LEU A 17 -18.391 -10.046 -6.601 1.00 1.00 C ATOM 250 O LEU A 17 -17.732 -10.446 -5.641 1.00 1.00 O ATOM 251 CB LEU A 17 -20.643 -8.829 -6.517 1.00 1.00 C ATOM 252 CG LEU A 17 -19.963 -7.753 -5.669 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.823 -6.487 -5.598 1.00 1.00 C ATOM 254 CD2 LEU A 17 -19.612 -8.287 -4.280 1.00 1.00 C ATOM 0 H LEU A 17 -20.645 -10.559 -4.676 1.00 1.00 H new ATOM 0 HA LEU A 17 -20.199 -10.604 -7.563 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -20.769 -8.441 -7.528 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -21.641 -9.003 -6.115 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.025 -7.479 -6.153 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.317 -5.737 -4.989 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.977 -6.095 -6.603 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.788 -6.727 -5.151 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.130 -7.501 -3.699 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -20.522 -8.607 -3.773 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -18.933 -9.135 -4.377 1.00 1.00 H new ATOM 266 N LEU A 18 -17.874 -9.493 -7.687 1.00 1.00 N ATOM 267 CA LEU A 18 -16.438 -9.311 -7.824 1.00 1.00 C ATOM 268 C LEU A 18 -16.015 -8.050 -7.069 1.00 1.00 C ATOM 269 O LEU A 18 -16.854 -7.225 -6.712 1.00 1.00 O ATOM 270 CB LEU A 18 -16.035 -9.309 -9.300 1.00 1.00 C ATOM 271 CG LEU A 18 -16.047 -7.947 -9.997 1.00 1.00 C ATOM 272 CD1 LEU A 18 -14.631 -7.516 -10.382 1.00 1.00 C ATOM 273 CD2 LEU A 18 -16.992 -7.954 -11.199 1.00 1.00 C ATOM 0 H LEU A 18 -18.423 -9.164 -8.481 1.00 1.00 H new ATOM 0 HA LEU A 18 -15.903 -10.148 -7.374 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -15.032 -9.728 -9.383 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -16.706 -9.977 -9.840 1.00 1.00 H new ATOM 0 HG LEU A 18 -16.428 -7.207 -9.294 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -14.668 -6.545 -10.876 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -14.016 -7.444 -9.485 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -14.199 -8.252 -11.060 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -16.981 -6.974 -11.676 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -16.666 -8.709 -11.914 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -18.004 -8.184 -10.865 1.00 1.00 H new ATOM 285 N GLY A 19 -14.714 -7.939 -6.849 1.00 1.00 N ATOM 286 CA GLY A 19 -14.169 -6.791 -6.144 1.00 1.00 C ATOM 287 C GLY A 19 -12.905 -6.272 -6.833 1.00 1.00 C ATOM 288 O GLY A 19 -11.795 -6.487 -6.347 1.00 1.00 O ATOM 0 H GLY A 19 -14.021 -8.625 -7.146 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -14.916 -5.998 -6.102 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -13.939 -7.068 -5.115 1.00 1.00 H new ATOM 292 N LYS A 20 -13.116 -5.600 -7.954 1.00 1.00 N ATOM 293 CA LYS A 20 -12.008 -5.049 -8.716 1.00 1.00 C ATOM 294 C LYS A 20 -11.425 -3.850 -7.965 1.00 1.00 C ATOM 295 O LYS A 20 -12.096 -2.835 -7.795 1.00 1.00 O ATOM 296 CB LYS A 20 -12.448 -4.727 -10.145 1.00 1.00 C ATOM 297 CG LYS A 20 -11.343 -5.062 -11.149 1.00 1.00 C ATOM 298 CD LYS A 20 -11.398 -6.538 -11.550 1.00 1.00 C ATOM 299 CE LYS A 20 -12.131 -6.715 -12.883 1.00 1.00 C ATOM 300 NZ LYS A 20 -12.335 -8.152 -13.174 1.00 1.00 N ATOM 0 H LYS A 20 -14.038 -5.424 -8.354 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.209 -5.784 -8.813 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -13.348 -5.292 -10.388 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -12.705 -3.670 -10.221 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -11.449 -4.436 -12.035 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -10.370 -4.835 -10.714 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -10.386 -6.935 -11.631 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -11.904 -7.111 -10.773 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -13.094 -6.205 -12.846 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -11.556 -6.253 -13.685 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -13.175 -8.268 -13.777 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -11.500 -8.528 -13.667 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -12.474 -8.670 -12.283 1.00 1.00 H new ATOM 313 N CYS A 21 -10.181 -4.008 -7.537 1.00 1.00 N ATOM 314 CA CYS A 21 -9.500 -2.950 -6.809 1.00 1.00 C ATOM 315 C CYS A 21 -9.100 -1.860 -7.805 1.00 1.00 C ATOM 316 O CYS A 21 -8.065 -1.966 -8.461 1.00 1.00 O ATOM 317 CB CYS A 21 -8.295 -3.484 -6.032 1.00 1.00 C ATOM 318 SG CYS A 21 -7.745 -2.423 -4.645 1.00 1.00 S ATOM 0 H CYS A 21 -9.627 -4.852 -7.680 1.00 1.00 H new ATOM 0 HA CYS A 21 -10.173 -2.528 -6.063 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.541 -4.471 -5.641 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.463 -3.614 -6.724 1.00 1.00 H new ATOM 0 HG CYS A 21 -6.903 -3.080 -3.903 1.00 1.00 H new ATOM 323 N ILE A 22 -9.940 -0.841 -7.887 1.00 1.00 N ATOM 324 CA ILE A 22 -9.689 0.264 -8.793 1.00 1.00 C ATOM 325 C ILE A 22 -8.952 1.373 -8.041 1.00 1.00 C ATOM 326 O ILE A 22 -9.471 1.919 -7.068 1.00 1.00 O ATOM 327 CB ILE A 22 -10.989 0.724 -9.452 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.231 -0.014 -10.768 1.00 1.00 C ATOM 329 CG2 ILE A 22 -11.000 2.243 -9.642 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.409 -0.981 -10.642 1.00 1.00 C ATOM 0 H ILE A 22 -10.797 -0.757 -7.340 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.042 -0.052 -9.611 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.814 0.473 -8.785 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -11.429 0.706 -11.562 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.333 -0.563 -11.052 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.936 2.544 -10.113 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.908 2.732 -8.672 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.164 2.536 -10.277 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -12.562 -1.494 -11.591 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -12.197 -1.714 -9.863 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -13.310 -0.425 -10.381 1.00 1.00 H new ATOM 342 N GLY A 23 -7.753 1.675 -8.521 1.00 1.00 N ATOM 343 CA GLY A 23 -6.942 2.712 -7.905 1.00 1.00 C ATOM 344 C GLY A 23 -6.468 2.284 -6.515 1.00 1.00 C ATOM 345 O GLY A 23 -5.403 1.686 -6.376 1.00 1.00 O ATOM 0 H GLY A 23 -7.325 1.220 -9.328 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -6.080 2.928 -8.537 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -7.520 3.633 -7.828 1.00 1.00 H new ATOM 349 N VAL A 24 -7.283 2.607 -5.521 1.00 1.00 N ATOM 350 CA VAL A 24 -6.961 2.261 -4.146 1.00 1.00 C ATOM 351 C VAL A 24 -8.252 1.960 -3.385 1.00 1.00 C ATOM 352 O VAL A 24 -8.315 2.133 -2.168 1.00 1.00 O ATOM 353 CB VAL A 24 -6.138 3.382 -3.508 1.00 1.00 C ATOM 354 CG1 VAL A 24 -7.041 4.391 -2.796 1.00 1.00 C ATOM 355 CG2 VAL A 24 -5.090 2.812 -2.548 1.00 1.00 C ATOM 0 H VAL A 24 -8.165 3.104 -5.640 1.00 1.00 H new ATOM 0 HA VAL A 24 -6.347 1.361 -4.110 1.00 1.00 H new ATOM 0 HB VAL A 24 -5.614 3.908 -4.306 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -6.430 5.176 -2.352 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -7.732 4.832 -3.515 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -7.606 3.885 -2.013 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -4.518 3.628 -2.107 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -5.588 2.250 -1.758 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -4.417 2.151 -3.095 1.00 1.00 H new ATOM 365 N LYS A 25 -9.253 1.515 -4.132 1.00 1.00 N ATOM 366 CA LYS A 25 -10.538 1.186 -3.542 1.00 1.00 C ATOM 367 C LYS A 25 -11.091 -0.075 -4.203 1.00 1.00 C ATOM 368 O LYS A 25 -11.100 -0.185 -5.428 1.00 1.00 O ATOM 369 CB LYS A 25 -11.486 2.386 -3.623 1.00 1.00 C ATOM 370 CG LYS A 25 -11.946 2.626 -5.062 1.00 1.00 C ATOM 371 CD LYS A 25 -13.448 2.387 -5.204 1.00 1.00 C ATOM 372 CE LYS A 25 -14.249 3.483 -4.498 1.00 1.00 C ATOM 373 NZ LYS A 25 -15.448 3.842 -5.289 1.00 1.00 N ATOM 0 H LYS A 25 -9.199 1.375 -5.141 1.00 1.00 H new ATOM 0 HA LYS A 25 -10.424 0.966 -2.480 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -12.352 2.213 -2.985 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -10.984 3.277 -3.245 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -11.707 3.647 -5.358 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -11.403 1.963 -5.736 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -13.717 2.359 -6.260 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -13.706 1.415 -4.783 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -14.549 3.141 -3.507 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -13.623 4.364 -4.355 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -16.241 4.042 -4.646 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -15.246 4.686 -5.863 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -15.701 3.051 -5.915 1.00 1.00 H new ATOM 386 N CYS A 26 -11.539 -0.995 -3.361 1.00 1.00 N ATOM 387 CA CYS A 26 -12.092 -2.248 -3.849 1.00 1.00 C ATOM 388 C CYS A 26 -13.434 -1.952 -4.522 1.00 1.00 C ATOM 389 O CYS A 26 -14.358 -1.452 -3.881 1.00 1.00 O ATOM 390 CB CYS A 26 -12.232 -3.277 -2.726 1.00 1.00 C ATOM 391 SG CYS A 26 -10.665 -4.075 -2.217 1.00 1.00 S ATOM 0 H CYS A 26 -11.531 -0.898 -2.346 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.412 -2.690 -4.577 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -12.674 -2.788 -1.857 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -12.930 -4.050 -3.046 1.00 1.00 H new ATOM 396 N GLU A 27 -13.498 -2.272 -5.806 1.00 1.00 N ATOM 397 CA GLU A 27 -14.711 -2.046 -6.575 1.00 1.00 C ATOM 398 C GLU A 27 -15.593 -3.297 -6.553 1.00 1.00 C ATOM 399 O GLU A 27 -15.414 -4.200 -7.368 1.00 1.00 O ATOM 400 CB GLU A 27 -14.382 -1.631 -8.009 1.00 1.00 C ATOM 401 CG GLU A 27 -15.485 -0.743 -8.588 1.00 1.00 C ATOM 402 CD GLU A 27 -15.420 0.663 -7.999 1.00 1.00 C ATOM 403 OE1 GLU A 27 -15.611 0.838 -6.788 1.00 1.00 O ATOM 404 OE2 GLU A 27 -15.155 1.598 -8.849 1.00 1.00 O ATOM 0 H GLU A 27 -12.730 -2.686 -6.334 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.264 -1.227 -6.114 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.432 -1.097 -8.028 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -14.261 -2.519 -8.630 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -15.384 -0.692 -9.672 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -16.460 -1.184 -8.379 1.00 1.00 H new ATOM 412 N CYS A 28 -16.524 -3.309 -5.610 1.00 1.00 N ATOM 413 CA CYS A 28 -17.434 -4.433 -5.472 1.00 1.00 C ATOM 414 C CYS A 28 -18.572 -4.257 -6.477 1.00 1.00 C ATOM 415 O CYS A 28 -19.403 -3.362 -6.330 1.00 1.00 O ATOM 416 CB CYS A 28 -17.953 -4.567 -4.040 1.00 1.00 C ATOM 417 SG CYS A 28 -16.698 -5.084 -2.812 1.00 1.00 S ATOM 0 H CYS A 28 -16.667 -2.558 -4.934 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.904 -5.361 -5.685 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.372 -3.610 -3.729 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.769 -5.290 -4.031 1.00 1.00 H new ATOM 422 N VAL A 29 -18.574 -5.124 -7.479 1.00 1.00 N ATOM 423 CA VAL A 29 -19.597 -5.077 -8.510 1.00 1.00 C ATOM 424 C VAL A 29 -19.801 -6.479 -9.085 1.00 1.00 C ATOM 425 O VAL A 29 -18.896 -7.310 -9.043 1.00 1.00 O ATOM 426 CB VAL A 29 -19.220 -4.042 -9.572 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.261 -2.625 -8.998 1.00 1.00 C ATOM 428 CG2 VAL A 29 -17.847 -4.350 -10.174 1.00 1.00 C ATOM 0 H VAL A 29 -17.882 -5.864 -7.599 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.551 -4.758 -8.089 1.00 1.00 H new ATOM 0 HB VAL A 29 -19.958 -4.100 -10.372 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -18.989 -1.910 -9.774 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.267 -2.406 -8.640 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.556 -2.547 -8.170 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.603 -3.600 -10.926 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.093 -4.334 -9.387 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -17.866 -5.336 -10.638 1.00 1.00 H new ATOM 438 N LYS A 30 -20.998 -6.699 -9.611 1.00 1.00 N ATOM 439 CA LYS A 30 -21.332 -7.987 -10.195 1.00 1.00 C ATOM 440 C LYS A 30 -20.616 -8.136 -11.538 1.00 1.00 C ATOM 441 O LYS A 30 -20.033 -7.178 -12.045 1.00 1.00 O ATOM 442 CB LYS A 30 -22.851 -8.155 -10.287 1.00 1.00 C ATOM 443 CG LYS A 30 -23.280 -9.537 -9.792 1.00 1.00 C ATOM 444 CD LYS A 30 -23.108 -9.657 -8.277 1.00 1.00 C ATOM 445 CE LYS A 30 -24.158 -10.596 -7.679 1.00 1.00 C ATOM 446 NZ LYS A 30 -23.510 -11.784 -7.082 1.00 1.00 N ATOM 0 H LYS A 30 -21.747 -6.008 -9.645 1.00 1.00 H new ATOM 0 HA LYS A 30 -20.981 -8.797 -9.555 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -23.342 -7.384 -9.694 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.174 -8.018 -11.319 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -24.322 -9.715 -10.058 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -22.688 -10.305 -10.290 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -22.109 -10.030 -8.049 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.193 -8.672 -7.819 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -24.735 -10.069 -6.919 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -24.859 -10.907 -8.453 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -24.236 -12.411 -6.681 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -22.979 -12.295 -7.816 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -22.859 -11.483 -6.329 1.00 1.00 H new ATOM 459 N HIS A 31 -20.684 -9.343 -12.078 1.00 1.00 N ATOM 460 CA HIS A 31 -20.048 -9.629 -13.353 1.00 1.00 C ATOM 461 C HIS A 31 -21.116 -9.764 -14.441 1.00 1.00 C ATOM 462 O HIS A 31 -22.188 -10.317 -14.198 1.00 1.00 O ATOM 463 CB HIS A 31 -19.149 -10.863 -13.249 1.00 1.00 C ATOM 464 CG HIS A 31 -19.835 -12.075 -12.661 1.00 1.00 C ATOM 465 ND1 HIS A 31 -21.138 -12.422 -12.973 1.00 1.00 N ATOM 466 CD2 HIS A 31 -19.386 -13.015 -11.782 1.00 1.00 C ATOM 467 CE1 HIS A 31 -21.448 -13.522 -12.304 1.00 1.00 C ATOM 468 NE2 HIS A 31 -20.361 -13.888 -11.566 1.00 1.00 N ATOM 0 H HIS A 31 -21.170 -10.135 -11.656 1.00 1.00 H new ATOM 0 HA HIS A 31 -19.397 -8.800 -13.631 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -18.778 -11.114 -14.243 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -18.281 -10.617 -12.637 1.00 1.00 H new ATOM 0 HD1 HIS A 31 -21.754 -11.917 -13.610 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -18.403 -13.044 -11.337 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -22.396 -14.039 -12.337 1.00 1.00 H new TER 476 HIS A 31