USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 212 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 6 HIS : no HE2:sc= -8.01! C(o=-8!,f=-9.8!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc=-0.00216 X(o=-0.0022,f=-0.48) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 3 -4.150 9.172 -3.424 1.00 0.00 N ATOM 23 CA CYS A 3 -3.548 7.842 -3.133 1.00 0.00 C ATOM 24 C CYS A 3 -3.134 7.751 -1.664 1.00 0.00 C ATOM 25 O CYS A 3 -2.971 8.747 -0.988 1.00 0.00 O ATOM 26 CB CYS A 3 -2.318 7.757 -4.039 1.00 0.00 C ATOM 27 SG CYS A 3 -0.996 8.811 -3.382 1.00 0.00 S ATOM 0 HA CYS A 3 -4.249 7.028 -3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.974 6.725 -4.104 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.577 8.071 -5.050 1.00 0.00 H new ATOM 32 N LEU A 4 -2.940 6.560 -1.175 1.00 0.00 N ATOM 33 CA LEU A 4 -2.511 6.395 0.239 1.00 0.00 C ATOM 34 C LEU A 4 -0.983 6.425 0.305 1.00 0.00 C ATOM 35 O LEU A 4 -0.314 6.279 -0.699 1.00 0.00 O ATOM 36 CB LEU A 4 -3.048 5.024 0.661 1.00 0.00 C ATOM 37 CG LEU A 4 -4.564 4.983 0.465 1.00 0.00 C ATOM 38 CD1 LEU A 4 -5.123 3.700 1.082 1.00 0.00 C ATOM 39 CD2 LEU A 4 -5.197 6.196 1.152 1.00 0.00 C ATOM 0 H LEU A 4 -3.061 5.691 -1.696 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.883 7.185 0.892 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.574 4.239 0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.801 4.831 1.705 1.00 0.00 H new ATOM 0 HG LEU A 4 -4.795 5.004 -0.600 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.204 3.670 0.943 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.670 2.835 0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.894 3.679 2.147 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.278 6.169 1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.967 6.172 2.217 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.798 7.111 0.715 1.00 0.00 H new ATOM 51 N PRO A 5 -0.484 6.614 1.488 1.00 0.00 N ATOM 52 CA PRO A 5 0.988 6.663 1.709 1.00 0.00 C ATOM 53 C PRO A 5 1.609 5.305 1.393 1.00 0.00 C ATOM 54 O PRO A 5 0.912 4.333 1.190 1.00 0.00 O ATOM 55 CB PRO A 5 1.102 6.958 3.201 1.00 0.00 C ATOM 56 CG PRO A 5 -0.179 6.438 3.750 1.00 0.00 C ATOM 57 CD PRO A 5 -1.219 6.790 2.737 1.00 0.00 C ATOM 0 HA PRO A 5 1.497 7.396 1.083 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.963 6.458 3.645 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.219 8.025 3.393 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.131 5.360 3.905 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.404 6.889 4.716 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.088 6.134 2.797 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.581 7.811 2.859 1.00 0.00 H new ATOM 65 N HIS A 6 2.908 5.227 1.342 1.00 0.00 N ATOM 66 CA HIS A 6 3.555 3.938 1.038 1.00 0.00 C ATOM 67 C HIS A 6 3.867 3.162 2.318 1.00 0.00 C ATOM 68 O HIS A 6 4.806 2.395 2.377 1.00 0.00 O ATOM 69 CB HIS A 6 4.835 4.305 0.287 1.00 0.00 C ATOM 70 CG HIS A 6 5.651 3.066 0.047 1.00 0.00 C ATOM 71 ND1 HIS A 6 7.037 3.080 0.060 1.00 0.00 N ATOM 72 CD2 HIS A 6 5.292 1.766 -0.213 1.00 0.00 C ATOM 73 CE1 HIS A 6 7.457 1.827 -0.185 1.00 0.00 C ATOM 74 NE2 HIS A 6 6.433 0.985 -0.359 1.00 0.00 N ATOM 0 H HIS A 6 3.546 6.007 1.499 1.00 0.00 H new ATOM 0 HA HIS A 6 2.910 3.288 0.447 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.588 4.780 -0.663 1.00 0.00 H new ATOM 0 HB3 HIS A 6 5.413 5.027 0.864 1.00 0.00 H new ATOM 0 HD1 HIS A 6 7.630 3.893 0.225 1.00 0.00 H new ATOM 0 HD2 HIS A 6 4.277 1.405 -0.292 1.00 0.00 H new ATOM 0 HE1 HIS A 6 8.496 1.536 -0.235 1.00 0.00 H new ATOM 82 N LEU A 7 3.082 3.351 3.336 1.00 0.00 N ATOM 83 CA LEU A 7 3.326 2.625 4.603 1.00 0.00 C ATOM 84 C LEU A 7 2.091 2.620 5.521 1.00 0.00 C ATOM 85 O LEU A 7 2.180 2.243 6.673 1.00 0.00 O ATOM 86 CB LEU A 7 4.483 3.370 5.268 1.00 0.00 C ATOM 87 CG LEU A 7 5.785 2.599 5.059 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.881 3.231 5.916 1.00 0.00 C ATOM 89 CD2 LEU A 7 5.587 1.140 5.474 1.00 0.00 C ATOM 0 H LEU A 7 2.279 3.980 3.343 1.00 0.00 H new ATOM 0 HA LEU A 7 3.552 1.576 4.414 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.572 4.372 4.848 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.287 3.488 6.334 1.00 0.00 H new ATOM 0 HG LEU A 7 6.072 2.637 4.008 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.814 2.686 5.773 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.019 4.271 5.621 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.593 3.187 6.966 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.516 0.590 5.325 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.304 1.096 6.526 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.799 0.693 4.868 1.00 0.00 H new ATOM 101 N LYS A 8 0.945 3.024 5.043 1.00 0.00 N ATOM 102 CA LYS A 8 -0.260 3.021 5.927 1.00 0.00 C ATOM 103 C LYS A 8 -1.245 1.948 5.469 1.00 0.00 C ATOM 104 O LYS A 8 -1.195 1.481 4.350 1.00 0.00 O ATOM 105 CB LYS A 8 -0.883 4.410 5.776 1.00 0.00 C ATOM 106 CG LYS A 8 -1.893 4.647 6.898 1.00 0.00 C ATOM 107 CD LYS A 8 -2.077 6.152 7.112 1.00 0.00 C ATOM 108 CE LYS A 8 -3.544 6.523 6.886 1.00 0.00 C ATOM 109 NZ LYS A 8 -4.194 6.353 8.215 1.00 0.00 N ATOM 0 H LYS A 8 0.790 3.353 4.090 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.002 2.804 6.964 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.105 5.173 5.807 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.375 4.495 4.807 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.848 4.186 6.645 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.546 4.178 7.819 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.773 6.427 8.122 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.440 6.709 6.425 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.641 7.548 6.527 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.003 5.878 6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.204 6.590 8.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.092 5.366 8.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.741 6.984 8.906 1.00 0.00 H new ATOM 123 N ARG A 9 -2.148 1.557 6.323 1.00 0.00 N ATOM 124 CA ARG A 9 -3.136 0.518 5.927 1.00 0.00 C ATOM 125 C ARG A 9 -3.923 0.993 4.703 1.00 0.00 C ATOM 126 O ARG A 9 -4.505 2.059 4.705 1.00 0.00 O ATOM 127 CB ARG A 9 -4.056 0.367 7.139 1.00 0.00 C ATOM 128 CG ARG A 9 -4.829 -0.948 7.037 1.00 0.00 C ATOM 129 CD ARG A 9 -6.233 -0.672 6.494 1.00 0.00 C ATOM 130 NE ARG A 9 -6.607 -1.908 5.752 1.00 0.00 N ATOM 131 CZ ARG A 9 -7.669 -2.582 6.096 1.00 0.00 C ATOM 132 NH1 ARG A 9 -7.583 -3.513 7.006 1.00 0.00 N ATOM 133 NH2 ARG A 9 -8.817 -2.325 5.533 1.00 0.00 N ATOM 0 H ARG A 9 -2.244 1.911 7.275 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.667 -0.428 5.657 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.470 0.385 8.058 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.750 1.206 7.188 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.303 -1.642 6.381 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.893 -1.422 8.016 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.936 -0.468 7.302 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.239 0.199 5.839 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.031 -2.228 4.973 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.686 -3.713 7.448 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.413 -4.041 7.276 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.885 -1.596 4.823 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.647 -2.853 5.803 1.00 0.00 H new ATOM 147 N CYS A 10 -3.940 0.217 3.654 1.00 0.00 N ATOM 148 CA CYS A 10 -4.685 0.641 2.434 1.00 0.00 C ATOM 149 C CYS A 10 -6.038 -0.072 2.358 1.00 0.00 C ATOM 150 O CYS A 10 -6.181 -1.200 2.785 1.00 0.00 O ATOM 151 CB CYS A 10 -3.783 0.250 1.256 1.00 0.00 C ATOM 152 SG CYS A 10 -3.956 -1.515 0.879 1.00 0.00 S ATOM 0 H CYS A 10 -3.473 -0.687 3.588 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.902 1.709 2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.044 0.842 0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.744 0.476 1.496 1.00 0.00 H new ATOM 157 N LYS A 11 -7.027 0.576 1.811 1.00 0.00 N ATOM 158 CA LYS A 11 -8.365 -0.068 1.700 1.00 0.00 C ATOM 159 C LYS A 11 -8.430 -0.896 0.416 1.00 0.00 C ATOM 160 O LYS A 11 -9.320 -1.703 0.227 1.00 0.00 O ATOM 161 CB LYS A 11 -9.362 1.090 1.652 1.00 0.00 C ATOM 162 CG LYS A 11 -10.639 0.697 2.396 1.00 0.00 C ATOM 163 CD LYS A 11 -11.852 1.260 1.657 1.00 0.00 C ATOM 164 CE LYS A 11 -12.927 1.663 2.670 1.00 0.00 C ATOM 165 NZ LYS A 11 -12.988 3.149 2.589 1.00 0.00 N ATOM 0 H LYS A 11 -6.967 1.523 1.436 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.577 -0.743 2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.924 1.979 2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.594 1.341 0.617 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.713 -0.388 2.465 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.611 1.080 3.416 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.559 2.123 1.060 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.249 0.515 0.967 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.889 1.214 2.425 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.667 1.332 3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.704 3.504 3.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.059 3.548 2.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.244 3.434 1.622 1.00 0.00 H new ATOM 179 N ALA A 12 -7.488 -0.703 -0.469 1.00 0.00 N ATOM 180 CA ALA A 12 -7.486 -1.479 -1.743 1.00 0.00 C ATOM 181 C ALA A 12 -6.094 -1.452 -2.378 1.00 0.00 C ATOM 182 O ALA A 12 -5.402 -0.453 -2.344 1.00 0.00 O ATOM 183 CB ALA A 12 -8.503 -0.773 -2.639 1.00 0.00 C ATOM 0 H ALA A 12 -6.719 -0.041 -0.364 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.741 -2.528 -1.589 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.560 -1.286 -3.599 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.482 -0.789 -2.161 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -8.193 0.260 -2.797 1.00 0.00 H new ATOM 189 N ASP A 13 -5.675 -2.543 -2.958 1.00 0.00 N ATOM 190 CA ASP A 13 -4.330 -2.577 -3.595 1.00 0.00 C ATOM 191 C ASP A 13 -4.132 -1.335 -4.469 1.00 0.00 C ATOM 192 O ASP A 13 -3.045 -0.803 -4.574 1.00 0.00 O ATOM 193 CB ASP A 13 -4.325 -3.843 -4.457 1.00 0.00 C ATOM 194 CG ASP A 13 -4.790 -5.038 -3.625 1.00 0.00 C ATOM 195 OD1 ASP A 13 -3.945 -5.670 -3.012 1.00 0.00 O ATOM 196 OD2 ASP A 13 -5.981 -5.300 -3.616 1.00 0.00 O ATOM 0 H ASP A 13 -6.206 -3.412 -3.018 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.526 -2.585 -2.859 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -4.980 -3.710 -5.318 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.323 -4.026 -4.845 1.00 0.00 H new ATOM 201 N ASN A 14 -5.176 -0.878 -5.106 1.00 0.00 N ATOM 202 CA ASN A 14 -5.053 0.320 -5.985 1.00 0.00 C ATOM 203 C ASN A 14 -5.332 1.611 -5.201 1.00 0.00 C ATOM 204 O ASN A 14 -5.861 2.564 -5.736 1.00 0.00 O ATOM 205 CB ASN A 14 -6.106 0.116 -7.073 1.00 0.00 C ATOM 206 CG ASN A 14 -5.644 -0.983 -8.030 1.00 0.00 C ATOM 207 OD1 ASN A 14 -4.500 -1.006 -8.440 1.00 0.00 O ATOM 208 ND2 ASN A 14 -6.489 -1.903 -8.409 1.00 0.00 N ATOM 0 H ASN A 14 -6.111 -1.284 -5.055 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.048 0.422 -6.394 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.061 -0.156 -6.623 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.265 1.046 -7.619 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.189 -2.639 -9.048 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.450 -1.886 -8.066 1.00 0.00 H new ATOM 215 N ASP A 15 -4.974 1.657 -3.946 1.00 0.00 N ATOM 216 CA ASP A 15 -5.217 2.899 -3.150 1.00 0.00 C ATOM 217 C ASP A 15 -3.894 3.536 -2.718 1.00 0.00 C ATOM 218 O ASP A 15 -3.825 4.714 -2.440 1.00 0.00 O ATOM 219 CB ASP A 15 -6.030 2.460 -1.946 1.00 0.00 C ATOM 220 CG ASP A 15 -7.343 3.240 -1.912 1.00 0.00 C ATOM 221 OD1 ASP A 15 -7.284 4.458 -1.873 1.00 0.00 O ATOM 222 OD2 ASP A 15 -8.387 2.609 -1.929 1.00 0.00 O ATOM 0 H ASP A 15 -4.526 0.894 -3.438 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.744 3.654 -3.733 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.231 1.390 -1.999 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.467 2.634 -1.029 1.00 0.00 H new ATOM 227 N CYS A 16 -2.842 2.766 -2.676 1.00 0.00 N ATOM 228 CA CYS A 16 -1.513 3.323 -2.278 1.00 0.00 C ATOM 229 C CYS A 16 -0.911 4.075 -3.466 1.00 0.00 C ATOM 230 O CYS A 16 -1.289 3.854 -4.598 1.00 0.00 O ATOM 231 CB CYS A 16 -0.663 2.092 -1.964 1.00 0.00 C ATOM 232 SG CYS A 16 -1.437 1.144 -0.632 1.00 0.00 S ATOM 0 H CYS A 16 -2.843 1.771 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.574 4.013 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.561 1.471 -2.854 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.342 2.396 -1.671 1.00 0.00 H new ATOM 237 N CYS A 17 0.033 4.943 -3.233 1.00 0.00 N ATOM 238 CA CYS A 17 0.645 5.667 -4.379 1.00 0.00 C ATOM 239 C CYS A 17 1.659 4.756 -5.067 1.00 0.00 C ATOM 240 O CYS A 17 2.112 5.025 -6.161 1.00 0.00 O ATOM 241 CB CYS A 17 1.328 6.883 -3.789 1.00 0.00 C ATOM 242 SG CYS A 17 0.617 8.382 -4.522 1.00 0.00 S ATOM 0 H CYS A 17 0.403 5.180 -2.312 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.094 5.962 -5.124 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.200 6.897 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.400 6.842 -3.983 1.00 0.00 H new ATOM 247 N GLY A 18 1.996 3.659 -4.443 1.00 0.00 N ATOM 248 CA GLY A 18 2.956 2.714 -5.073 1.00 0.00 C ATOM 249 C GLY A 18 2.168 1.695 -5.897 1.00 0.00 C ATOM 250 O GLY A 18 2.726 0.900 -6.626 1.00 0.00 O ATOM 0 H GLY A 18 1.648 3.379 -3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.656 3.255 -5.709 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.545 2.208 -4.309 1.00 0.00 H new ATOM 254 N LYS A 19 0.864 1.714 -5.779 1.00 0.00 N ATOM 255 CA LYS A 19 0.024 0.751 -6.544 1.00 0.00 C ATOM 256 C LYS A 19 0.369 -0.682 -6.139 1.00 0.00 C ATOM 257 O LYS A 19 -0.028 -1.635 -6.780 1.00 0.00 O ATOM 258 CB LYS A 19 0.365 0.995 -8.014 1.00 0.00 C ATOM 259 CG LYS A 19 -0.705 1.887 -8.645 1.00 0.00 C ATOM 260 CD LYS A 19 -1.076 1.345 -10.026 1.00 0.00 C ATOM 261 CE LYS A 19 -2.518 1.738 -10.359 1.00 0.00 C ATOM 262 NZ LYS A 19 -2.396 2.778 -11.418 1.00 0.00 N ATOM 0 H LYS A 19 0.346 2.359 -5.182 1.00 0.00 H new ATOM 0 HA LYS A 19 -1.040 0.889 -6.352 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.343 1.468 -8.098 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.423 0.046 -8.547 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.588 1.920 -8.007 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.336 2.909 -8.731 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.396 1.743 -10.779 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.970 0.260 -10.043 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.090 0.880 -10.712 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.035 2.126 -9.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.344 3.099 -11.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.852 3.585 -11.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.906 2.377 -12.243 1.00 0.00 H new ATOM 276 N LYS A 20 1.101 -0.835 -5.074 1.00 0.00 N ATOM 277 CA LYS A 20 1.472 -2.199 -4.611 1.00 0.00 C ATOM 278 C LYS A 20 1.275 -2.294 -3.098 1.00 0.00 C ATOM 279 O LYS A 20 2.219 -2.246 -2.331 1.00 0.00 O ATOM 280 CB LYS A 20 2.948 -2.354 -4.979 1.00 0.00 C ATOM 281 CG LYS A 20 3.074 -2.612 -6.483 1.00 0.00 C ATOM 282 CD LYS A 20 4.126 -3.696 -6.732 1.00 0.00 C ATOM 283 CE LYS A 20 3.776 -4.460 -8.012 1.00 0.00 C ATOM 284 NZ LYS A 20 4.677 -5.646 -8.011 1.00 0.00 N ATOM 0 H LYS A 20 1.460 -0.071 -4.501 1.00 0.00 H new ATOM 0 HA LYS A 20 0.863 -2.981 -5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.498 -1.454 -4.706 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.389 -3.179 -4.419 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.112 -2.924 -6.890 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.355 -1.693 -6.997 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.114 -3.245 -6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.165 -4.381 -5.885 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.728 -4.760 -8.018 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.936 -3.843 -8.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.496 -6.220 -8.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.668 -5.329 -8.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.497 -6.218 -7.161 1.00 0.00 H new ATOM 298 N CYS A 21 0.054 -2.420 -2.659 1.00 0.00 N ATOM 299 CA CYS A 21 -0.196 -2.513 -1.196 1.00 0.00 C ATOM 300 C CYS A 21 0.072 -3.938 -0.710 1.00 0.00 C ATOM 301 O CYS A 21 -0.398 -4.897 -1.292 1.00 0.00 O ATOM 302 CB CYS A 21 -1.674 -2.171 -1.007 1.00 0.00 C ATOM 303 SG CYS A 21 -2.053 -2.180 0.765 1.00 0.00 S ATOM 0 H CYS A 21 -0.778 -2.462 -3.248 1.00 0.00 H new ATOM 0 HA CYS A 21 0.452 -1.842 -0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.893 -1.193 -1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.299 -2.895 -1.530 1.00 0.00 H new ATOM 308 N LYS A 22 0.812 -4.092 0.351 1.00 0.00 N ATOM 309 CA LYS A 22 1.086 -5.464 0.862 1.00 0.00 C ATOM 310 C LYS A 22 -0.114 -5.959 1.670 1.00 0.00 C ATOM 311 O LYS A 22 -0.825 -5.183 2.266 1.00 0.00 O ATOM 312 CB LYS A 22 2.314 -5.327 1.759 1.00 0.00 C ATOM 313 CG LYS A 22 3.129 -6.621 1.708 1.00 0.00 C ATOM 314 CD LYS A 22 4.069 -6.587 0.501 1.00 0.00 C ATOM 315 CE LYS A 22 3.657 -7.671 -0.498 1.00 0.00 C ATOM 316 NZ LYS A 22 4.650 -8.766 -0.309 1.00 0.00 N ATOM 0 H LYS A 22 1.237 -3.333 0.884 1.00 0.00 H new ATOM 0 HA LYS A 22 1.257 -6.179 0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.925 -4.486 1.431 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.008 -5.118 2.784 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.704 -6.737 2.627 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.462 -7.480 1.639 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.032 -5.607 0.026 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.098 -6.747 0.823 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.643 -8.020 -0.305 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.675 -7.293 -1.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.434 -9.547 -0.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.606 -8.406 -0.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.605 -9.110 0.671 1.00 0.00 H new ATOM 330 N ARG A 23 -0.332 -7.243 1.699 1.00 0.00 N ATOM 331 CA ARG A 23 -1.475 -7.804 2.469 1.00 0.00 C ATOM 332 C ARG A 23 -0.995 -8.929 3.393 1.00 0.00 C ATOM 333 O ARG A 23 0.187 -9.114 3.609 1.00 0.00 O ATOM 334 CB ARG A 23 -2.459 -8.352 1.430 1.00 0.00 C ATOM 335 CG ARG A 23 -2.082 -9.789 1.029 1.00 0.00 C ATOM 336 CD ARG A 23 -0.658 -9.834 0.462 1.00 0.00 C ATOM 337 NE ARG A 23 -0.604 -8.746 -0.553 1.00 0.00 N ATOM 338 CZ ARG A 23 0.477 -8.566 -1.261 1.00 0.00 C ATOM 339 NH1 ARG A 23 1.390 -9.497 -1.310 1.00 0.00 N ATOM 340 NH2 ARG A 23 0.642 -7.456 -1.927 1.00 0.00 N ATOM 0 H ARG A 23 0.240 -7.936 1.216 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.941 -7.046 3.098 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.471 -8.336 1.836 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.459 -7.711 0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.155 -10.446 1.896 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.787 -10.162 0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.083 -9.677 1.246 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.445 -10.803 0.011 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.413 -8.141 -0.695 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.259 -10.367 -0.794 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.234 -9.355 -1.864 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.074 -6.730 -1.894 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.487 -7.314 -2.481 1.00 0.00 H new ATOM 438 N LYS A 30 -3.059 -4.924 2.987 1.00 0.00 N ATOM 439 CA LYS A 30 -2.788 -4.690 4.438 1.00 0.00 C ATOM 440 C LYS A 30 -2.162 -3.308 4.618 1.00 0.00 C ATOM 441 O LYS A 30 -2.800 -2.382 5.076 1.00 0.00 O ATOM 442 CB LYS A 30 -1.824 -5.779 4.934 1.00 0.00 C ATOM 443 CG LYS A 30 -2.578 -7.082 5.299 1.00 0.00 C ATOM 444 CD LYS A 30 -3.975 -6.786 5.844 1.00 0.00 C ATOM 445 CE LYS A 30 -3.872 -5.827 7.035 1.00 0.00 C ATOM 446 NZ LYS A 30 -4.160 -6.667 8.232 1.00 0.00 N ATOM 0 HA LYS A 30 -3.714 -4.733 5.012 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.084 -5.990 4.162 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.281 -5.415 5.806 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.657 -7.717 4.417 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.007 -7.638 6.042 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.595 -6.346 5.063 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.460 -7.713 6.152 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.880 -5.379 7.096 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.586 -5.009 6.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.108 -6.080 9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.113 -7.075 8.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.460 -7.433 8.295 1.00 0.00 H new ATOM 460 N ARG A 31 -0.922 -3.155 4.250 1.00 0.00 N ATOM 461 CA ARG A 31 -0.259 -1.826 4.393 1.00 0.00 C ATOM 462 C ARG A 31 0.394 -1.415 3.070 1.00 0.00 C ATOM 463 O ARG A 31 1.003 -2.219 2.393 1.00 0.00 O ATOM 464 CB ARG A 31 0.804 -2.031 5.474 1.00 0.00 C ATOM 465 CG ARG A 31 0.676 -0.934 6.533 1.00 0.00 C ATOM 466 CD ARG A 31 -0.693 -1.034 7.208 1.00 0.00 C ATOM 467 NE ARG A 31 -0.443 -1.769 8.481 1.00 0.00 N ATOM 468 CZ ARG A 31 -1.118 -1.460 9.555 1.00 0.00 C ATOM 469 NH1 ARG A 31 -1.048 -0.252 10.042 1.00 0.00 N ATOM 470 NH2 ARG A 31 -1.861 -2.359 10.142 1.00 0.00 N ATOM 0 H ARG A 31 -0.337 -3.892 3.856 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.964 -1.038 4.657 1.00 0.00 H new ATOM 0 HB2 ARG A 31 0.684 -3.011 5.935 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.799 -2.007 5.029 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.468 -1.036 7.275 1.00 0.00 H new ATOM 0 HG3 ARG A 31 0.795 0.047 6.072 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.112 -0.046 7.399 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.406 -1.567 6.578 1.00 0.00 H new ATOM 0 HE ARG A 31 0.255 -2.512 8.513 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.467 0.450 9.584 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.575 -0.009 10.881 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.915 -3.304 9.762 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.388 -2.116 10.981 1.00 0.00 H new ATOM 484 N CYS A 32 0.275 -0.170 2.698 1.00 0.00 N ATOM 485 CA CYS A 32 0.896 0.291 1.419 1.00 0.00 C ATOM 486 C CYS A 32 2.389 -0.042 1.409 1.00 0.00 C ATOM 487 O CYS A 32 3.111 0.292 2.326 1.00 0.00 O ATOM 488 CB CYS A 32 0.703 1.803 1.402 1.00 0.00 C ATOM 489 SG CYS A 32 -1.025 2.199 1.041 1.00 0.00 S ATOM 0 H CYS A 32 -0.224 0.549 3.222 1.00 0.00 H new ATOM 0 HA CYS A 32 0.447 -0.191 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.988 2.226 2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.353 2.253 0.651 1.00 0.00 H new ATOM 494 N ARG A 33 2.864 -0.700 0.385 1.00 0.00 N ATOM 495 CA ARG A 33 4.314 -1.046 0.339 1.00 0.00 C ATOM 496 C ARG A 33 4.770 -1.215 -1.112 1.00 0.00 C ATOM 497 O ARG A 33 5.753 -1.905 -1.327 1.00 0.00 O ATOM 498 CB ARG A 33 4.432 -2.370 1.095 1.00 0.00 C ATOM 499 CG ARG A 33 4.067 -2.163 2.569 1.00 0.00 C ATOM 500 CD ARG A 33 4.263 -3.473 3.336 1.00 0.00 C ATOM 501 NE ARG A 33 3.068 -3.588 4.224 1.00 0.00 N ATOM 502 CZ ARG A 33 3.229 -3.752 5.509 1.00 0.00 C ATOM 503 NH1 ARG A 33 3.811 -2.825 6.219 1.00 0.00 N ATOM 504 NH2 ARG A 33 2.811 -4.847 6.084 1.00 0.00 N ATOM 505 OXT ARG A 33 4.129 -0.651 -1.984 1.00 0.00 O ATOM 0 H ARG A 33 2.315 -1.011 -0.416 1.00 0.00 H new ATOM 0 HA ARG A 33 4.938 -0.269 0.781 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.772 -3.114 0.649 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.448 -2.756 1.014 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.690 -1.380 3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.032 -1.831 2.655 1.00 0.00 H new ATOM 0 HD2 ARG A 33 4.331 -4.322 2.655 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.185 -3.455 3.917 1.00 0.00 H new ATOM 0 HE ARG A 33 2.129 -3.539 3.828 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.141 -1.971 5.770 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.936 -2.955 7.223 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.359 -5.574 5.529 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.937 -4.976 7.088 1.00 0.00 H new