USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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+ 132:sc= 0.0272 (180deg=0) USER MOD Single : A 5 SER OG : rot -48:sc= 0.0387 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -55:sc= 1.02 USER MOD Single : A 14 GLN : amide:sc= -1.96 X(o=-2,f=-2.2!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -49:sc= 1.52 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.352 7.745 5.076 1.00 0.00 N ATOM 2 CA ARG A 1 -4.325 7.036 5.892 1.00 0.00 C ATOM 3 C ARG A 1 -3.198 6.518 4.995 1.00 0.00 C ATOM 4 O ARG A 1 -3.061 6.923 3.857 1.00 0.00 O ATOM 5 CB ARG A 1 -5.070 5.871 6.544 1.00 0.00 C ATOM 6 CG ARG A 1 -5.599 6.307 7.912 1.00 0.00 C ATOM 7 CD ARG A 1 -6.381 5.157 8.550 1.00 0.00 C ATOM 8 NE ARG A 1 -7.672 5.118 7.807 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.523 4.152 8.021 1.00 0.00 C ATOM 10 NH1 ARG A 1 -8.190 3.141 8.774 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.709 4.199 7.478 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.299 7.405 5.338 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.290 8.768 5.253 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.184 7.558 4.067 1.00 0.00 H new ATOM 0 HA ARG A 1 -3.864 7.690 6.632 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.895 5.551 5.908 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -4.404 5.016 6.655 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.771 6.599 8.557 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.241 7.181 7.803 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.843 4.214 8.458 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.542 5.330 9.614 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.891 5.848 7.129 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.263 3.104 9.197 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -8.857 2.387 8.940 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.969 4.989 6.888 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.376 3.445 7.644 1.00 0.00 H new ATOM 27 N CYS A 2 -2.391 5.628 5.500 1.00 0.00 N ATOM 28 CA CYS A 2 -1.269 5.086 4.680 1.00 0.00 C ATOM 29 C CYS A 2 -0.807 3.743 5.243 1.00 0.00 C ATOM 30 O CYS A 2 -0.921 3.482 6.424 1.00 0.00 O ATOM 31 CB CYS A 2 -0.165 6.134 4.782 1.00 0.00 C ATOM 32 SG CYS A 2 0.575 6.097 6.435 1.00 0.00 S ATOM 0 H CYS A 2 -2.459 5.251 6.445 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.557 4.906 3.644 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.599 5.944 4.028 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.573 7.124 4.579 1.00 0.00 H new ATOM 37 N LEU A 3 -0.307 2.878 4.403 1.00 0.00 N ATOM 38 CA LEU A 3 0.135 1.542 4.902 1.00 0.00 C ATOM 39 C LEU A 3 1.653 1.356 4.780 1.00 0.00 C ATOM 40 O LEU A 3 2.155 1.046 3.725 1.00 0.00 O ATOM 41 CB LEU A 3 -0.583 0.534 4.006 1.00 0.00 C ATOM 42 CG LEU A 3 -2.086 0.567 4.287 1.00 0.00 C ATOM 43 CD1 LEU A 3 -2.796 -0.419 3.359 1.00 0.00 C ATOM 44 CD2 LEU A 3 -2.343 0.170 5.742 1.00 0.00 C ATOM 0 H LEU A 3 -0.186 3.035 3.402 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.101 1.422 5.959 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.395 0.767 2.958 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.193 -0.468 4.185 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.467 1.573 4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.868 -0.398 3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.613 -0.139 2.322 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.414 -1.425 3.536 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.414 0.194 5.942 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.963 -0.837 5.917 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.835 0.870 6.405 1.00 0.00 H new ATOM 56 N PRO A 4 2.331 1.521 5.880 1.00 0.00 N ATOM 57 CA PRO A 4 3.792 1.324 5.925 1.00 0.00 C ATOM 58 C PRO A 4 4.102 -0.080 6.457 1.00 0.00 C ATOM 59 O PRO A 4 5.197 -0.361 6.902 1.00 0.00 O ATOM 60 CB PRO A 4 4.229 2.362 6.949 1.00 0.00 C ATOM 61 CG PRO A 4 3.022 2.607 7.824 1.00 0.00 C ATOM 62 CD PRO A 4 1.826 1.934 7.180 1.00 0.00 C ATOM 0 HA PRO A 4 4.283 1.422 4.957 1.00 0.00 H new ATOM 0 HB2 PRO A 4 5.072 2.000 7.538 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.552 3.282 6.461 1.00 0.00 H new ATOM 0 HG2 PRO A 4 3.190 2.208 8.824 1.00 0.00 H new ATOM 0 HG3 PRO A 4 2.843 3.677 7.934 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.481 1.082 7.766 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.983 2.618 7.085 1.00 0.00 H new ATOM 70 N SER A 5 3.128 -0.949 6.450 1.00 0.00 N ATOM 71 CA SER A 5 3.341 -2.324 6.999 1.00 0.00 C ATOM 72 C SER A 5 3.748 -3.326 5.920 1.00 0.00 C ATOM 73 O SER A 5 3.738 -4.519 6.148 1.00 0.00 O ATOM 74 CB SER A 5 1.991 -2.716 7.597 1.00 0.00 C ATOM 75 OG SER A 5 2.187 -3.725 8.580 1.00 0.00 O ATOM 0 H SER A 5 2.192 -0.768 6.088 1.00 0.00 H new ATOM 0 HA SER A 5 4.152 -2.331 7.727 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.512 -1.845 8.044 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.325 -3.079 6.814 1.00 0.00 H new ATOM 0 HG SER A 5 2.761 -4.431 8.215 1.00 0.00 H new ATOM 81 N GLY A 6 4.083 -2.882 4.744 1.00 0.00 N ATOM 82 CA GLY A 6 4.450 -3.863 3.693 1.00 0.00 C ATOM 83 C GLY A 6 3.193 -4.643 3.324 1.00 0.00 C ATOM 84 O GLY A 6 3.257 -5.731 2.787 1.00 0.00 O ATOM 0 H GLY A 6 4.118 -1.900 4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.853 -3.353 2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.226 -4.538 4.055 1.00 0.00 H new ATOM 88 N LYS A 7 2.044 -4.089 3.610 1.00 0.00 N ATOM 89 CA LYS A 7 0.778 -4.798 3.270 1.00 0.00 C ATOM 90 C LYS A 7 0.718 -5.040 1.768 1.00 0.00 C ATOM 91 O LYS A 7 1.175 -4.246 0.978 1.00 0.00 O ATOM 92 CB LYS A 7 -0.349 -3.867 3.706 1.00 0.00 C ATOM 93 CG LYS A 7 -0.634 -4.076 5.193 1.00 0.00 C ATOM 94 CD LYS A 7 -2.123 -4.365 5.396 1.00 0.00 C ATOM 95 CE LYS A 7 -2.292 -5.722 6.083 1.00 0.00 C ATOM 96 NZ LYS A 7 -2.409 -6.703 4.969 1.00 0.00 N ATOM 0 H LYS A 7 1.929 -3.182 4.062 1.00 0.00 H new ATOM 0 HA LYS A 7 0.704 -5.767 3.764 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.071 -2.830 3.520 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.247 -4.066 3.121 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.037 -4.904 5.575 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.345 -3.189 5.757 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.577 -3.580 6.001 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.638 -4.365 4.435 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.439 -5.950 6.722 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.179 -5.736 6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.528 -7.659 5.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.233 -6.464 4.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.548 -6.671 4.387 1.00 0.00 H new ATOM 110 N ALA A 8 0.167 -6.132 1.357 1.00 0.00 N ATOM 111 CA ALA A 8 0.112 -6.399 -0.102 1.00 0.00 C ATOM 112 C ALA A 8 -0.664 -5.290 -0.811 1.00 0.00 C ATOM 113 O ALA A 8 -1.877 -5.236 -0.767 1.00 0.00 O ATOM 114 CB ALA A 8 -0.593 -7.748 -0.244 1.00 0.00 C ATOM 0 H ALA A 8 -0.245 -6.848 1.955 1.00 0.00 H new ATOM 0 HA ALA A 8 1.103 -6.424 -0.555 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.669 -8.010 -1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.021 -8.514 0.279 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.592 -7.683 0.187 1.00 0.00 H new ATOM 120 N CYS A 9 0.036 -4.402 -1.461 1.00 0.00 N ATOM 121 CA CYS A 9 -0.643 -3.283 -2.175 1.00 0.00 C ATOM 122 C CYS A 9 -1.031 -3.715 -3.590 1.00 0.00 C ATOM 123 O CYS A 9 -0.286 -3.529 -4.533 1.00 0.00 O ATOM 124 CB CYS A 9 0.391 -2.158 -2.222 1.00 0.00 C ATOM 125 SG CYS A 9 1.888 -2.747 -3.053 1.00 0.00 S ATOM 0 H CYS A 9 1.054 -4.403 -1.529 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.561 -2.972 -1.676 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.017 -1.297 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.630 -1.827 -1.211 1.00 0.00 H new ATOM 130 N ALA A 10 -2.193 -4.286 -3.747 1.00 0.00 N ATOM 131 CA ALA A 10 -2.629 -4.723 -5.104 1.00 0.00 C ATOM 132 C ALA A 10 -3.902 -3.980 -5.508 1.00 0.00 C ATOM 133 O ALA A 10 -4.949 -4.568 -5.693 1.00 0.00 O ATOM 134 CB ALA A 10 -2.892 -6.223 -4.979 1.00 0.00 C ATOM 0 H ALA A 10 -2.859 -4.469 -2.996 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.881 -4.511 -5.868 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.218 -6.617 -5.942 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.977 -6.728 -4.671 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.669 -6.395 -4.235 1.00 0.00 H new ATOM 140 N GLY A 11 -3.812 -2.688 -5.649 1.00 0.00 N ATOM 141 CA GLY A 11 -5.006 -1.892 -6.042 1.00 0.00 C ATOM 142 C GLY A 11 -4.643 -0.408 -6.054 1.00 0.00 C ATOM 143 O GLY A 11 -5.110 0.360 -5.236 1.00 0.00 O ATOM 0 H GLY A 11 -2.959 -2.147 -5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.355 -2.201 -7.028 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.823 -2.072 -5.344 1.00 0.00 H new ATOM 147 N VAL A 12 -3.809 0.000 -6.973 1.00 0.00 N ATOM 148 CA VAL A 12 -3.408 1.436 -7.042 1.00 0.00 C ATOM 149 C VAL A 12 -4.615 2.340 -6.774 1.00 0.00 C ATOM 150 O VAL A 12 -4.484 3.429 -6.252 1.00 0.00 O ATOM 151 CB VAL A 12 -2.890 1.634 -8.467 1.00 0.00 C ATOM 152 CG1 VAL A 12 -2.830 3.129 -8.791 1.00 0.00 C ATOM 153 CG2 VAL A 12 -1.489 1.030 -8.586 1.00 0.00 C ATOM 0 H VAL A 12 -3.387 -0.601 -7.681 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.655 1.690 -6.296 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.562 1.140 -9.168 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -2.460 3.267 -9.807 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.828 3.560 -8.706 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.159 3.626 -8.091 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.117 1.170 -9.601 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.819 1.524 -7.883 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.532 -0.035 -8.359 1.00 0.00 H new ATOM 163 N THR A 13 -5.789 1.894 -7.124 1.00 0.00 N ATOM 164 CA THR A 13 -7.004 2.725 -6.885 1.00 0.00 C ATOM 165 C THR A 13 -7.562 2.444 -5.489 1.00 0.00 C ATOM 166 O THR A 13 -8.759 2.399 -5.284 1.00 0.00 O ATOM 167 CB THR A 13 -8.001 2.290 -7.960 1.00 0.00 C ATOM 168 OG1 THR A 13 -9.219 2.999 -7.787 1.00 0.00 O ATOM 169 CG2 THR A 13 -8.261 0.787 -7.840 1.00 0.00 C ATOM 0 H THR A 13 -5.961 0.990 -7.565 1.00 0.00 H new ATOM 0 HA THR A 13 -6.794 3.793 -6.937 1.00 0.00 H new ATOM 0 HB THR A 13 -7.591 2.507 -8.946 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.546 2.869 -6.872 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.972 0.478 -8.607 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.325 0.244 -7.973 1.00 0.00 H new ATOM 0 HG23 THR A 13 -8.672 0.566 -6.855 1.00 0.00 H new ATOM 177 N GLN A 14 -6.702 2.252 -4.528 1.00 0.00 N ATOM 178 CA GLN A 14 -7.180 1.969 -3.144 1.00 0.00 C ATOM 179 C GLN A 14 -7.360 3.278 -2.371 1.00 0.00 C ATOM 180 O GLN A 14 -6.627 4.228 -2.562 1.00 0.00 O ATOM 181 CB GLN A 14 -6.078 1.116 -2.514 1.00 0.00 C ATOM 182 CG GLN A 14 -4.792 1.937 -2.401 1.00 0.00 C ATOM 183 CD GLN A 14 -3.582 1.011 -2.528 1.00 0.00 C ATOM 184 OE1 GLN A 14 -3.542 0.158 -3.393 1.00 0.00 O ATOM 185 NE2 GLN A 14 -2.583 1.143 -1.699 1.00 0.00 N ATOM 0 H GLN A 14 -5.689 2.279 -4.640 1.00 0.00 H new ATOM 0 HA GLN A 14 -8.144 1.461 -3.132 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.390 0.773 -1.528 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.902 0.227 -3.120 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.764 2.698 -3.181 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.765 2.459 -1.445 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.614 1.858 -0.972 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.771 0.531 -1.778 1.00 0.00 H new ATOM 194 N LYS A 15 -8.327 3.337 -1.495 1.00 0.00 N ATOM 195 CA LYS A 15 -8.542 4.588 -0.714 1.00 0.00 C ATOM 196 C LYS A 15 -7.383 4.788 0.262 1.00 0.00 C ATOM 197 O LYS A 15 -7.081 5.893 0.669 1.00 0.00 O ATOM 198 CB LYS A 15 -9.858 4.377 0.036 1.00 0.00 C ATOM 199 CG LYS A 15 -9.680 3.296 1.103 1.00 0.00 C ATOM 200 CD LYS A 15 -10.992 2.528 1.276 1.00 0.00 C ATOM 201 CE LYS A 15 -11.715 3.027 2.529 1.00 0.00 C ATOM 202 NZ LYS A 15 -12.054 1.794 3.293 1.00 0.00 N ATOM 0 H LYS A 15 -8.974 2.577 -1.287 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.586 5.474 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.176 5.310 0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -10.642 4.085 -0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.882 2.613 0.814 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -9.384 3.749 2.049 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -11.625 2.666 0.399 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -10.792 1.460 1.360 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.079 3.692 3.114 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -12.612 3.590 2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.553 2.054 4.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.665 1.184 2.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.181 1.282 3.532 1.00 0.00 H new ATOM 216 N ILE A 16 -6.722 3.726 0.629 1.00 0.00 N ATOM 217 CA ILE A 16 -5.570 3.851 1.568 1.00 0.00 C ATOM 218 C ILE A 16 -4.263 3.550 0.830 1.00 0.00 C ATOM 219 O ILE A 16 -3.917 2.406 0.619 1.00 0.00 O ATOM 220 CB ILE A 16 -5.822 2.813 2.663 1.00 0.00 C ATOM 221 CG1 ILE A 16 -7.099 3.172 3.434 1.00 0.00 C ATOM 222 CG2 ILE A 16 -4.637 2.796 3.629 1.00 0.00 C ATOM 223 CD1 ILE A 16 -7.125 4.676 3.727 1.00 0.00 C ATOM 0 H ILE A 16 -6.929 2.776 0.320 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.483 4.855 1.983 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.939 1.830 2.207 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.977 2.891 2.852 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.141 2.610 4.367 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.815 2.057 4.410 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.728 2.538 3.085 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.522 3.781 4.081 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.034 4.924 4.275 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.255 4.945 4.327 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.104 5.230 2.788 1.00 0.00 H new ATOM 235 N PRO A 17 -3.587 4.600 0.454 1.00 0.00 N ATOM 236 CA PRO A 17 -2.306 4.461 -0.280 1.00 0.00 C ATOM 237 C PRO A 17 -1.194 3.960 0.640 1.00 0.00 C ATOM 238 O PRO A 17 -1.329 3.935 1.847 1.00 0.00 O ATOM 239 CB PRO A 17 -2.017 5.877 -0.770 1.00 0.00 C ATOM 240 CG PRO A 17 -2.751 6.772 0.179 1.00 0.00 C ATOM 241 CD PRO A 17 -3.948 6.003 0.677 1.00 0.00 C ATOM 0 HA PRO A 17 -2.362 3.736 -1.092 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.947 6.087 -0.763 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.363 6.019 -1.794 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.108 7.063 1.009 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.063 7.690 -0.320 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.140 6.203 1.731 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.852 6.274 0.131 1.00 0.00 H new ATOM 249 N CYS A 18 -0.096 3.551 0.068 1.00 0.00 N ATOM 250 CA CYS A 18 1.032 3.038 0.886 1.00 0.00 C ATOM 251 C CYS A 18 1.788 4.187 1.549 1.00 0.00 C ATOM 252 O CYS A 18 2.224 5.116 0.899 1.00 0.00 O ATOM 253 CB CYS A 18 1.937 2.321 -0.111 1.00 0.00 C ATOM 254 SG CYS A 18 2.912 1.073 0.759 1.00 0.00 S ATOM 0 H CYS A 18 0.067 3.551 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 18 0.690 2.384 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.338 1.852 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.596 3.037 -0.602 1.00 0.00 H new ATOM 259 N CYS A 19 1.975 4.112 2.833 1.00 0.00 N ATOM 260 CA CYS A 19 2.738 5.185 3.528 1.00 0.00 C ATOM 261 C CYS A 19 4.106 5.249 2.876 1.00 0.00 C ATOM 262 O CYS A 19 4.731 6.286 2.782 1.00 0.00 O ATOM 263 CB CYS A 19 2.839 4.731 4.983 1.00 0.00 C ATOM 264 SG CYS A 19 2.564 6.143 6.080 1.00 0.00 S ATOM 0 H CYS A 19 1.635 3.359 3.431 1.00 0.00 H new ATOM 0 HA CYS A 19 2.278 6.171 3.472 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.102 3.953 5.184 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.821 4.297 5.172 1.00 0.00 H new ATOM 269 N GLY A 20 4.540 4.130 2.376 1.00 0.00 N ATOM 270 CA GLY A 20 5.834 4.074 1.661 1.00 0.00 C ATOM 271 C GLY A 20 5.501 3.939 0.182 1.00 0.00 C ATOM 272 O GLY A 20 4.923 4.828 -0.411 1.00 0.00 O ATOM 0 H GLY A 20 4.044 3.241 2.435 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.420 4.974 1.847 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.431 3.229 2.004 1.00 0.00 H new ATOM 276 N SER A 21 5.820 2.833 -0.421 1.00 0.00 N ATOM 277 CA SER A 21 5.465 2.672 -1.853 1.00 0.00 C ATOM 278 C SER A 21 5.039 1.231 -2.146 1.00 0.00 C ATOM 279 O SER A 21 5.384 0.312 -1.431 1.00 0.00 O ATOM 280 CB SER A 21 6.728 3.039 -2.631 1.00 0.00 C ATOM 281 OG SER A 21 6.471 2.923 -4.024 1.00 0.00 O ATOM 0 H SER A 21 6.304 2.044 0.008 1.00 0.00 H new ATOM 0 HA SER A 21 4.624 3.305 -2.135 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.035 4.057 -2.390 1.00 0.00 H new ATOM 0 HB3 SER A 21 7.549 2.382 -2.345 1.00 0.00 H new ATOM 0 HG SER A 21 7.279 3.159 -4.526 1.00 0.00 H new ATOM 287 N CYS A 22 4.294 1.030 -3.199 1.00 0.00 N ATOM 288 CA CYS A 22 3.850 -0.349 -3.551 1.00 0.00 C ATOM 289 C CYS A 22 4.949 -1.063 -4.340 1.00 0.00 C ATOM 290 O CYS A 22 5.020 -0.962 -5.548 1.00 0.00 O ATOM 291 CB CYS A 22 2.609 -0.154 -4.422 1.00 0.00 C ATOM 292 SG CYS A 22 1.891 -1.767 -4.818 1.00 0.00 S ATOM 0 H CYS A 22 3.973 1.763 -3.832 1.00 0.00 H new ATOM 0 HA CYS A 22 3.638 -0.956 -2.671 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.878 0.463 -3.899 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.874 0.373 -5.339 1.00 0.00 H new ATOM 297 N VAL A 23 5.816 -1.772 -3.668 1.00 0.00 N ATOM 298 CA VAL A 23 6.917 -2.474 -4.400 1.00 0.00 C ATOM 299 C VAL A 23 6.923 -3.974 -4.102 1.00 0.00 C ATOM 300 O VAL A 23 6.870 -4.402 -2.966 1.00 0.00 O ATOM 301 CB VAL A 23 8.231 -1.827 -3.931 1.00 0.00 C ATOM 302 CG1 VAL A 23 8.625 -0.715 -4.904 1.00 0.00 C ATOM 303 CG2 VAL A 23 8.072 -1.236 -2.524 1.00 0.00 C ATOM 0 H VAL A 23 5.813 -1.897 -2.656 1.00 0.00 H new ATOM 0 HA VAL A 23 6.783 -2.375 -5.477 1.00 0.00 H new ATOM 0 HB VAL A 23 9.006 -2.593 -3.904 1.00 0.00 H new ATOM 0 HG11 VAL A 23 9.556 -0.255 -4.573 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.762 -1.135 -5.901 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.838 0.039 -4.933 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.013 -0.783 -2.211 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.290 -0.477 -2.534 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.800 -2.027 -1.826 1.00 0.00 H new ATOM 313 N ARG A 24 6.995 -4.766 -5.136 1.00 0.00 N ATOM 314 CA ARG A 24 7.009 -6.247 -4.974 1.00 0.00 C ATOM 315 C ARG A 24 5.708 -6.719 -4.354 1.00 0.00 C ATOM 316 O ARG A 24 5.663 -7.660 -3.587 1.00 0.00 O ATOM 317 CB ARG A 24 8.201 -6.560 -4.072 1.00 0.00 C ATOM 318 CG ARG A 24 9.398 -6.970 -4.931 1.00 0.00 C ATOM 319 CD ARG A 24 9.254 -8.438 -5.341 1.00 0.00 C ATOM 320 NE ARG A 24 8.830 -8.398 -6.768 1.00 0.00 N ATOM 321 CZ ARG A 24 9.726 -8.303 -7.712 1.00 0.00 C ATOM 322 NH1 ARG A 24 10.702 -9.165 -7.773 1.00 0.00 N ATOM 323 NH2 ARG A 24 9.645 -7.346 -8.595 1.00 0.00 N ATOM 0 H ARG A 24 7.046 -4.444 -6.102 1.00 0.00 H new ATOM 0 HA ARG A 24 7.102 -6.760 -5.931 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.454 -5.687 -3.470 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.946 -7.362 -3.379 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.457 -6.338 -5.817 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.324 -6.826 -4.375 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.195 -8.975 -5.224 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.516 -8.950 -4.724 1.00 0.00 H new ATOM 0 HE ARG A 24 7.840 -8.445 -7.007 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.765 -9.914 -7.083 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.402 -9.091 -8.511 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.881 -6.672 -8.548 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.346 -7.272 -9.333 1.00 0.00 H new ATOM 337 N GLY A 25 4.654 -6.061 -4.694 1.00 0.00 N ATOM 338 CA GLY A 25 3.326 -6.437 -4.150 1.00 0.00 C ATOM 339 C GLY A 25 3.362 -6.253 -2.642 1.00 0.00 C ATOM 340 O GLY A 25 2.584 -6.831 -1.912 1.00 0.00 O ATOM 0 H GLY A 25 4.649 -5.267 -5.334 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.545 -5.817 -4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.091 -7.471 -4.401 1.00 0.00 H new ATOM 344 N LYS A 26 4.272 -5.448 -2.173 1.00 0.00 N ATOM 345 CA LYS A 26 4.375 -5.217 -0.712 1.00 0.00 C ATOM 346 C LYS A 26 4.394 -3.717 -0.419 1.00 0.00 C ATOM 347 O LYS A 26 5.025 -2.949 -1.111 1.00 0.00 O ATOM 348 CB LYS A 26 5.695 -5.869 -0.294 1.00 0.00 C ATOM 349 CG LYS A 26 5.645 -6.214 1.196 1.00 0.00 C ATOM 350 CD LYS A 26 7.062 -6.207 1.775 1.00 0.00 C ATOM 351 CE LYS A 26 7.883 -7.333 1.142 1.00 0.00 C ATOM 352 NZ LYS A 26 8.865 -7.727 2.191 1.00 0.00 N ATOM 0 H LYS A 26 4.949 -4.940 -2.742 1.00 0.00 H new ATOM 0 HA LYS A 26 3.530 -5.636 -0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.869 -6.771 -0.881 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.526 -5.193 -0.494 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.022 -5.493 1.725 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.189 -7.194 1.337 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.538 -5.245 1.585 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.024 -6.335 2.857 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.249 -8.173 0.859 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.387 -6.994 0.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.466 -8.496 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.459 -6.909 2.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.357 -8.051 3.038 1.00 0.00 H new ATOM 366 N CYS A 27 3.692 -3.298 0.593 1.00 0.00 N ATOM 367 CA CYS A 27 3.652 -1.842 0.926 1.00 0.00 C ATOM 368 C CYS A 27 4.965 -1.407 1.589 1.00 0.00 C ATOM 369 O CYS A 27 5.043 -1.255 2.792 1.00 0.00 O ATOM 370 CB CYS A 27 2.483 -1.688 1.899 1.00 0.00 C ATOM 371 SG CYS A 27 1.527 -0.224 1.445 1.00 0.00 S ATOM 0 H CYS A 27 3.142 -3.898 1.207 1.00 0.00 H new ATOM 0 HA CYS A 27 3.528 -1.222 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.850 -2.575 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.853 -1.594 2.920 1.00 0.00 H new ATOM 376 N SER A 28 5.996 -1.206 0.812 1.00 0.00 N ATOM 377 CA SER A 28 7.301 -0.783 1.396 1.00 0.00 C ATOM 378 C SER A 28 7.871 -1.896 2.281 1.00 0.00 C ATOM 379 O SER A 28 7.195 -2.283 3.219 1.00 0.00 O ATOM 380 CB SER A 28 6.983 0.461 2.226 1.00 0.00 C ATOM 381 OG SER A 28 7.136 0.163 3.608 1.00 0.00 O ATOM 382 OXT SER A 28 8.973 -2.339 2.004 1.00 0.00 O ATOM 0 H SER A 28 5.990 -1.317 -0.202 1.00 0.00 H new ATOM 0 HA SER A 28 8.048 -0.576 0.630 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.647 1.278 1.944 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.965 0.794 2.026 1.00 0.00 H new ATOM 0 HG SER A 28 6.664 -0.670 3.817 1.00 0.00 H new TER 388 SER A 28