USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= -0.1! C(o=-1.7!,f=-0.1!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.228 X(o=-0.23,f=-0.16) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0655 USER MOD Single : A 32 SER OG : rot 54:sc= 0.0988 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.889 -1.331 0.177 1.00 0.00 N ATOM 2 CA ALA A 1 16.179 -2.493 0.785 1.00 0.00 C ATOM 3 C ALA A 1 14.705 -2.151 1.018 1.00 0.00 C ATOM 4 O ALA A 1 14.378 -1.221 1.730 1.00 0.00 O ATOM 5 CB ALA A 1 16.889 -2.738 2.117 1.00 0.00 C ATOM 0 H1 ALA A 1 17.888 -1.576 0.024 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.448 -1.092 -0.734 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.827 -0.513 0.816 1.00 0.00 H new ATOM 0 HA ALA A 1 16.202 -3.373 0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.424 -3.581 2.628 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.940 -2.960 1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.810 -1.848 2.741 1.00 0.00 H new ATOM 13 N CYS A 2 13.813 -2.895 0.425 1.00 0.00 N ATOM 14 CA CYS A 2 12.361 -2.615 0.611 1.00 0.00 C ATOM 15 C CYS A 2 11.832 -3.362 1.840 1.00 0.00 C ATOM 16 O CYS A 2 11.890 -4.574 1.913 1.00 0.00 O ATOM 17 CB CYS A 2 11.694 -3.131 -0.665 1.00 0.00 C ATOM 18 SG CYS A 2 9.903 -3.248 -0.415 1.00 0.00 S ATOM 0 H CYS A 2 14.027 -3.687 -0.182 1.00 0.00 H new ATOM 0 HA CYS A 2 12.159 -1.556 0.775 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.912 -2.461 -1.497 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.099 -4.108 -0.929 1.00 0.00 H new ATOM 23 N ASN A 3 11.316 -2.649 2.803 1.00 0.00 N ATOM 24 CA ASN A 3 10.784 -3.321 4.024 1.00 0.00 C ATOM 25 C ASN A 3 9.257 -3.213 4.064 1.00 0.00 C ATOM 26 O ASN A 3 8.688 -2.193 3.727 1.00 0.00 O ATOM 27 CB ASN A 3 11.406 -2.562 5.197 1.00 0.00 C ATOM 28 CG ASN A 3 12.501 -3.418 5.838 1.00 0.00 C ATOM 29 OD1 ASN A 3 12.234 -4.494 6.335 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.731 -2.982 5.847 1.00 0.00 N ATOM 0 H ASN A 3 11.239 -1.632 2.798 1.00 0.00 H new ATOM 0 HA ASN A 3 11.028 -4.383 4.050 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.825 -1.617 4.851 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.640 -2.321 5.934 1.00 0.00 H new ATOM 0 HD21 ASN A 3 14.468 -3.545 6.271 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.955 -2.079 5.430 1.00 0.00 H new ATOM 37 N ASP A 4 8.589 -4.256 4.472 1.00 0.00 N ATOM 38 CA ASP A 4 7.100 -4.213 4.532 1.00 0.00 C ATOM 39 C ASP A 4 6.638 -2.972 5.300 1.00 0.00 C ATOM 40 O ASP A 4 5.713 -2.290 4.900 1.00 0.00 O ATOM 41 CB ASP A 4 6.696 -5.485 5.275 1.00 0.00 C ATOM 42 CG ASP A 4 6.579 -6.644 4.282 1.00 0.00 C ATOM 43 OD1 ASP A 4 5.520 -6.788 3.694 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.550 -7.364 4.125 1.00 0.00 O ATOM 0 H ASP A 4 9.010 -5.137 4.767 1.00 0.00 H new ATOM 0 HA ASP A 4 6.648 -4.160 3.542 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.435 -5.722 6.040 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.745 -5.333 5.786 1.00 0.00 H new ATOM 49 N ARG A 5 7.272 -2.674 6.399 1.00 0.00 N ATOM 50 CA ARG A 5 6.869 -1.477 7.192 1.00 0.00 C ATOM 51 C ARG A 5 7.300 -0.196 6.472 1.00 0.00 C ATOM 52 O ARG A 5 6.562 0.764 6.398 1.00 0.00 O ATOM 53 CB ARG A 5 7.605 -1.618 8.525 1.00 0.00 C ATOM 54 CG ARG A 5 7.319 -2.996 9.125 1.00 0.00 C ATOM 55 CD ARG A 5 8.575 -3.520 9.825 1.00 0.00 C ATOM 56 NE ARG A 5 8.656 -2.750 11.097 1.00 0.00 N ATOM 57 CZ ARG A 5 9.742 -2.794 11.822 1.00 0.00 C ATOM 58 NH1 ARG A 5 10.761 -3.510 11.436 1.00 0.00 N ATOM 59 NH2 ARG A 5 9.806 -2.116 12.935 1.00 0.00 N ATOM 0 H ARG A 5 8.052 -3.207 6.784 1.00 0.00 H new ATOM 0 HA ARG A 5 5.789 -1.416 7.328 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.677 -1.491 8.375 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.284 -0.836 9.214 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.495 -2.931 9.835 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.011 -3.688 8.342 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.503 -4.591 10.016 1.00 0.00 H new ATOM 0 HD3 ARG A 5 9.463 -3.364 9.212 1.00 0.00 H new ATOM 0 HE ARG A 5 7.862 -2.187 11.403 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.712 -4.039 10.565 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.607 -3.542 12.005 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.010 -1.554 13.236 1.00 0.00 H new ATOM 0 HH22 ARG A 5 10.652 -2.148 13.504 1.00 0.00 H new ATOM 73 N ASP A 6 8.493 -0.179 5.940 1.00 0.00 N ATOM 74 CA ASP A 6 8.972 1.039 5.224 1.00 0.00 C ATOM 75 C ASP A 6 8.390 1.082 3.809 1.00 0.00 C ATOM 76 O ASP A 6 8.708 1.951 3.023 1.00 0.00 O ATOM 77 CB ASP A 6 10.494 0.894 5.175 1.00 0.00 C ATOM 78 CG ASP A 6 11.146 2.256 5.421 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.710 2.943 6.330 1.00 0.00 O ATOM 80 OD2 ASP A 6 12.069 2.588 4.695 1.00 0.00 O ATOM 0 H ASP A 6 9.155 -0.954 5.970 1.00 0.00 H new ATOM 0 HA ASP A 6 8.666 1.960 5.721 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.826 0.179 5.928 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.801 0.502 4.206 1.00 0.00 H new ATOM 85 N CYS A 7 7.542 0.147 3.477 1.00 0.00 N ATOM 86 CA CYS A 7 6.941 0.134 2.113 1.00 0.00 C ATOM 87 C CYS A 7 5.471 0.560 2.178 1.00 0.00 C ATOM 88 O CYS A 7 4.947 1.160 1.261 1.00 0.00 O ATOM 89 CB CYS A 7 7.061 -1.316 1.642 1.00 0.00 C ATOM 90 SG CYS A 7 6.038 -1.566 0.168 1.00 0.00 S ATOM 0 H CYS A 7 7.239 -0.609 4.092 1.00 0.00 H new ATOM 0 HA CYS A 7 7.441 0.825 1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.102 -1.551 1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.745 -1.993 2.435 1.00 0.00 H new ATOM 95 N SER A 8 4.803 0.254 3.257 1.00 0.00 N ATOM 96 CA SER A 8 3.368 0.644 3.378 1.00 0.00 C ATOM 97 C SER A 8 3.245 1.996 4.086 1.00 0.00 C ATOM 98 O SER A 8 2.337 2.763 3.826 1.00 0.00 O ATOM 99 CB SER A 8 2.727 -0.461 4.216 1.00 0.00 C ATOM 100 OG SER A 8 1.334 -0.205 4.344 1.00 0.00 O ATOM 0 H SER A 8 5.187 -0.248 4.058 1.00 0.00 H new ATOM 0 HA SER A 8 2.885 0.750 2.406 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.889 -1.431 3.745 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.193 -0.503 5.201 1.00 0.00 H new ATOM 0 HG SER A 8 0.919 -0.913 4.880 1.00 0.00 H new ATOM 106 N LEU A 9 4.149 2.297 4.977 1.00 0.00 N ATOM 107 CA LEU A 9 4.081 3.601 5.700 1.00 0.00 C ATOM 108 C LEU A 9 4.090 4.760 4.699 1.00 0.00 C ATOM 109 O LEU A 9 3.189 5.574 4.669 1.00 0.00 O ATOM 110 CB LEU A 9 5.336 3.636 6.573 1.00 0.00 C ATOM 111 CG LEU A 9 5.113 2.787 7.826 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.427 2.667 8.601 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.059 3.452 8.713 1.00 0.00 C ATOM 0 H LEU A 9 4.932 1.697 5.237 1.00 0.00 H new ATOM 0 HA LEU A 9 3.171 3.699 6.292 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.191 3.258 6.013 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.567 4.663 6.854 1.00 0.00 H new ATOM 0 HG LEU A 9 4.769 1.794 7.535 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.269 2.062 9.494 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.179 2.193 7.970 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.770 3.660 8.891 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.900 2.847 9.606 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.402 4.445 9.004 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.122 3.539 8.162 1.00 0.00 H new ATOM 125 N ASP A 10 5.105 4.840 3.881 1.00 0.00 N ATOM 126 CA ASP A 10 5.173 5.946 2.882 1.00 0.00 C ATOM 127 C ASP A 10 3.998 5.849 1.903 1.00 0.00 C ATOM 128 O ASP A 10 3.430 6.846 1.502 1.00 0.00 O ATOM 129 CB ASP A 10 6.501 5.737 2.153 1.00 0.00 C ATOM 130 CG ASP A 10 7.204 7.084 1.981 1.00 0.00 C ATOM 131 OD1 ASP A 10 7.382 7.769 2.975 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.553 7.410 0.859 1.00 0.00 O ATOM 0 H ASP A 10 5.889 4.188 3.861 1.00 0.00 H new ATOM 0 HA ASP A 10 5.114 6.930 3.348 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.135 5.053 2.718 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.326 5.279 1.180 1.00 0.00 H new ATOM 137 N CYS A 11 3.631 4.659 1.515 1.00 0.00 N ATOM 138 CA CYS A 11 2.494 4.506 0.563 1.00 0.00 C ATOM 139 C CYS A 11 1.190 4.957 1.227 1.00 0.00 C ATOM 140 O CYS A 11 0.346 5.571 0.605 1.00 0.00 O ATOM 141 CB CYS A 11 2.444 3.015 0.237 1.00 0.00 C ATOM 142 SG CYS A 11 2.572 2.786 -1.554 1.00 0.00 S ATOM 0 H CYS A 11 4.068 3.787 1.815 1.00 0.00 H new ATOM 0 HA CYS A 11 2.621 5.111 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.258 2.494 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.513 2.582 0.604 1.00 0.00 H new ATOM 147 N ILE A 12 1.023 4.663 2.487 1.00 0.00 N ATOM 148 CA ILE A 12 -0.222 5.084 3.189 1.00 0.00 C ATOM 149 C ILE A 12 -0.297 6.612 3.233 1.00 0.00 C ATOM 150 O ILE A 12 -1.360 7.195 3.156 1.00 0.00 O ATOM 151 CB ILE A 12 -0.095 4.504 4.601 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.456 3.017 4.575 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.046 5.239 5.549 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.423 2.459 5.999 1.00 0.00 C ATOM 0 H ILE A 12 1.693 4.150 3.060 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.126 4.734 2.691 1.00 0.00 H new ATOM 0 HB ILE A 12 0.930 4.627 4.950 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.447 2.880 4.142 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.246 2.472 3.943 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.953 4.823 6.552 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.792 6.299 5.570 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.072 5.119 5.201 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.680 1.400 5.981 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.577 2.583 6.415 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.142 2.996 6.617 1.00 0.00 H new ATOM 166 N MET A 13 0.828 7.262 3.350 1.00 0.00 N ATOM 167 CA MET A 13 0.829 8.753 3.392 1.00 0.00 C ATOM 168 C MET A 13 0.407 9.317 2.033 1.00 0.00 C ATOM 169 O MET A 13 -0.306 10.297 1.950 1.00 0.00 O ATOM 170 CB MET A 13 2.274 9.138 3.710 1.00 0.00 C ATOM 171 CG MET A 13 2.586 8.794 5.167 1.00 0.00 C ATOM 172 SD MET A 13 4.337 9.111 5.501 1.00 0.00 S ATOM 173 CE MET A 13 4.204 9.233 7.301 1.00 0.00 C ATOM 0 H MET A 13 1.747 6.826 3.418 1.00 0.00 H new ATOM 0 HA MET A 13 0.132 9.149 4.130 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.957 8.608 3.046 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.424 10.204 3.537 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.964 9.391 5.834 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.351 7.748 5.363 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.188 9.430 7.726 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.527 10.046 7.561 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.817 8.296 7.702 1.00 0.00 H new ATOM 183 N LYS A 14 0.845 8.705 0.967 1.00 0.00 N ATOM 184 CA LYS A 14 0.473 9.205 -0.388 1.00 0.00 C ATOM 185 C LYS A 14 -1.050 9.297 -0.523 1.00 0.00 C ATOM 186 O LYS A 14 -1.570 10.164 -1.197 1.00 0.00 O ATOM 187 CB LYS A 14 1.035 8.167 -1.361 1.00 0.00 C ATOM 188 CG LYS A 14 2.538 8.395 -1.535 1.00 0.00 C ATOM 189 CD LYS A 14 3.000 7.768 -2.852 1.00 0.00 C ATOM 190 CE LYS A 14 3.451 6.326 -2.601 1.00 0.00 C ATOM 191 NZ LYS A 14 4.002 5.859 -3.905 1.00 0.00 N ATOM 0 H LYS A 14 1.445 7.880 0.975 1.00 0.00 H new ATOM 0 HA LYS A 14 0.868 10.203 -0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.850 7.161 -0.984 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.530 8.244 -2.324 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.757 9.463 -1.531 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.083 7.955 -0.700 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.188 7.785 -3.580 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.820 8.348 -3.275 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.205 6.280 -1.815 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.617 5.702 -2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.332 4.877 -3.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.260 5.907 -4.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.799 6.467 -4.183 1.00 0.00 H new ATOM 205 N GLY A 15 -1.769 8.413 0.113 1.00 0.00 N ATOM 206 CA GLY A 15 -3.256 8.456 0.018 1.00 0.00 C ATOM 207 C GLY A 15 -3.796 7.065 -0.324 1.00 0.00 C ATOM 208 O GLY A 15 -4.984 6.874 -0.488 1.00 0.00 O ATOM 0 H GLY A 15 -1.392 7.664 0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.680 8.798 0.962 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.560 9.172 -0.746 1.00 0.00 H new ATOM 212 N TYR A 16 -2.935 6.089 -0.434 1.00 0.00 N ATOM 213 CA TYR A 16 -3.406 4.716 -0.766 1.00 0.00 C ATOM 214 C TYR A 16 -3.968 4.032 0.485 1.00 0.00 C ATOM 215 O TYR A 16 -4.021 4.614 1.551 1.00 0.00 O ATOM 216 CB TYR A 16 -2.163 3.980 -1.264 1.00 0.00 C ATOM 217 CG TYR A 16 -1.779 4.504 -2.627 1.00 0.00 C ATOM 218 CD1 TYR A 16 -2.312 3.916 -3.779 1.00 0.00 C ATOM 219 CD2 TYR A 16 -0.888 5.578 -2.737 1.00 0.00 C ATOM 220 CE1 TYR A 16 -1.955 4.402 -5.042 1.00 0.00 C ATOM 221 CE2 TYR A 16 -0.530 6.064 -4.000 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.064 5.476 -5.153 1.00 0.00 C ATOM 223 OH TYR A 16 -0.712 5.956 -6.399 1.00 0.00 O ATOM 0 H TYR A 16 -1.927 6.184 -0.308 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.202 4.722 -1.510 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.340 4.120 -0.564 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.358 2.909 -1.316 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.999 3.087 -3.694 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.477 6.032 -1.847 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.367 3.948 -5.931 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.158 6.892 -4.085 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.087 6.703 -6.297 1.00 0.00 H new ATOM 233 N ASN A 17 -4.386 2.803 0.363 1.00 0.00 N ATOM 234 CA ASN A 17 -4.944 2.083 1.543 1.00 0.00 C ATOM 235 C ASN A 17 -3.919 1.085 2.089 1.00 0.00 C ATOM 236 O ASN A 17 -3.421 1.230 3.189 1.00 0.00 O ATOM 237 CB ASN A 17 -6.176 1.349 1.013 1.00 0.00 C ATOM 238 CG ASN A 17 -7.275 1.355 2.077 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.699 2.493 2.552 1.00 0.00 O flip ATOM 240 ND2 ASN A 17 -7.752 0.312 2.479 1.00 0.00 N flip ATOM 0 H ASN A 17 -4.366 2.265 -0.503 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.193 2.761 2.360 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.535 1.830 0.103 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.916 0.324 0.750 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.420 -0.578 2.107 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.485 0.326 3.189 1.00 0.00 H new ATOM 247 N PHE A 18 -3.599 0.072 1.331 1.00 0.00 N ATOM 248 CA PHE A 18 -2.607 -0.936 1.806 1.00 0.00 C ATOM 249 C PHE A 18 -1.661 -1.330 0.669 1.00 0.00 C ATOM 250 O PHE A 18 -1.969 -1.159 -0.494 1.00 0.00 O ATOM 251 CB PHE A 18 -3.436 -2.144 2.251 1.00 0.00 C ATOM 252 CG PHE A 18 -4.554 -2.392 1.263 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.288 -3.042 0.053 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.856 -1.970 1.560 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.323 -3.272 -0.860 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.891 -2.199 0.645 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.625 -2.851 -0.564 1.00 0.00 C ATOM 0 H PHE A 18 -3.982 -0.102 0.402 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.989 -0.547 2.615 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.800 -3.026 2.323 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.849 -1.967 3.244 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.284 -3.366 -0.176 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.062 -1.468 2.494 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.117 -3.775 -1.794 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.895 -1.872 0.873 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.424 -3.029 -1.269 1.00 0.00 H new ATOM 267 N GLY A 19 -0.511 -1.857 0.996 1.00 0.00 N ATOM 268 CA GLY A 19 0.450 -2.260 -0.068 1.00 0.00 C ATOM 269 C GLY A 19 1.402 -3.330 0.471 1.00 0.00 C ATOM 270 O GLY A 19 1.408 -3.636 1.647 1.00 0.00 O ATOM 0 H GLY A 19 -0.197 -2.025 1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.091 -2.644 -0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.017 -1.393 -0.406 1.00 0.00 H new ATOM 274 N LYS A 20 2.209 -3.901 -0.384 1.00 0.00 N ATOM 275 CA LYS A 20 3.163 -4.950 0.075 1.00 0.00 C ATOM 276 C LYS A 20 4.487 -4.827 -0.684 1.00 0.00 C ATOM 277 O LYS A 20 4.580 -4.139 -1.681 1.00 0.00 O ATOM 278 CB LYS A 20 2.481 -6.278 -0.256 1.00 0.00 C ATOM 279 CG LYS A 20 2.445 -6.469 -1.774 1.00 0.00 C ATOM 280 CD LYS A 20 1.227 -7.311 -2.155 1.00 0.00 C ATOM 281 CE LYS A 20 0.831 -7.011 -3.604 1.00 0.00 C ATOM 282 NZ LYS A 20 0.683 -8.346 -4.246 1.00 0.00 N ATOM 0 H LYS A 20 2.248 -3.685 -1.380 1.00 0.00 H new ATOM 0 HA LYS A 20 3.393 -4.862 1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.019 -7.102 0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.468 -6.289 0.147 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.400 -5.500 -2.272 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.359 -6.959 -2.111 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.454 -8.371 -2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.395 -7.090 -1.486 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.100 -6.445 -3.650 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.592 -6.414 -4.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.412 -8.224 -5.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.586 -8.859 -4.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.053 -8.889 -3.751 1.00 0.00 H new ATOM 296 N CYS A 21 5.511 -5.492 -0.223 1.00 0.00 N ATOM 297 CA CYS A 21 6.826 -5.415 -0.920 1.00 0.00 C ATOM 298 C CYS A 21 7.017 -6.639 -1.818 1.00 0.00 C ATOM 299 O CYS A 21 7.089 -7.758 -1.349 1.00 0.00 O ATOM 300 CB CYS A 21 7.868 -5.403 0.197 1.00 0.00 C ATOM 301 SG CYS A 21 9.523 -5.229 -0.517 1.00 0.00 S ATOM 0 H CYS A 21 5.494 -6.085 0.606 1.00 0.00 H new ATOM 0 HA CYS A 21 6.905 -4.535 -1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.669 -4.581 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.806 -6.324 0.776 1.00 0.00 H new ATOM 306 N VAL A 22 7.099 -6.440 -3.104 1.00 0.00 N ATOM 307 CA VAL A 22 7.284 -7.599 -4.026 1.00 0.00 C ATOM 308 C VAL A 22 8.755 -8.023 -4.049 1.00 0.00 C ATOM 309 O VAL A 22 9.506 -7.641 -4.924 1.00 0.00 O ATOM 310 CB VAL A 22 6.853 -7.084 -5.399 1.00 0.00 C ATOM 311 CG1 VAL A 22 7.305 -8.071 -6.479 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.329 -6.953 -5.438 1.00 0.00 C ATOM 0 H VAL A 22 7.046 -5.528 -3.557 1.00 0.00 H new ATOM 0 HA VAL A 22 6.706 -8.470 -3.718 1.00 0.00 H new ATOM 0 HB VAL A 22 7.308 -6.110 -5.581 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.998 -7.704 -7.458 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.390 -8.168 -6.452 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.849 -9.044 -6.297 1.00 0.00 H new ATOM 0 HG21 VAL A 22 5.020 -6.586 -6.417 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.875 -7.927 -5.256 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.004 -6.252 -4.669 1.00 0.00 H new ATOM 322 N ARG A 23 9.171 -8.809 -3.094 1.00 0.00 N ATOM 323 CA ARG A 23 10.594 -9.254 -3.063 1.00 0.00 C ATOM 324 C ARG A 23 11.516 -8.041 -2.918 1.00 0.00 C ATOM 325 O ARG A 23 12.031 -7.762 -1.853 1.00 0.00 O ATOM 326 CB ARG A 23 10.825 -9.946 -4.406 1.00 0.00 C ATOM 327 CG ARG A 23 11.005 -11.449 -4.182 1.00 0.00 C ATOM 328 CD ARG A 23 9.775 -12.194 -4.704 1.00 0.00 C ATOM 329 NE ARG A 23 8.779 -12.111 -3.600 1.00 0.00 N ATOM 330 CZ ARG A 23 7.531 -12.430 -3.816 1.00 0.00 C ATOM 331 NH1 ARG A 23 7.149 -12.822 -5.002 1.00 0.00 N ATOM 332 NH2 ARG A 23 6.663 -12.356 -2.845 1.00 0.00 N ATOM 0 H ARG A 23 8.588 -9.162 -2.335 1.00 0.00 H new ATOM 0 HA ARG A 23 10.803 -9.919 -2.225 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.980 -9.765 -5.070 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.708 -9.532 -4.893 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.900 -11.799 -4.695 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.145 -11.655 -3.121 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.393 -11.735 -5.616 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.013 -13.230 -4.944 1.00 0.00 H new ATOM 0 HE ARG A 23 9.072 -11.804 -2.673 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.826 -12.880 -5.763 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.174 -13.070 -5.167 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.959 -12.049 -1.918 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.688 -12.605 -3.012 1.00 0.00 H new ATOM 346 N GLY A 24 11.721 -7.319 -3.982 1.00 0.00 N ATOM 347 CA GLY A 24 12.601 -6.120 -3.916 1.00 0.00 C ATOM 348 C GLY A 24 11.850 -4.911 -4.475 1.00 0.00 C ATOM 349 O GLY A 24 12.413 -4.085 -5.166 1.00 0.00 O ATOM 0 H GLY A 24 11.316 -7.508 -4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.901 -5.931 -2.885 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.513 -6.292 -4.487 1.00 0.00 H new ATOM 353 N SER A 25 10.582 -4.800 -4.181 1.00 0.00 N ATOM 354 CA SER A 25 9.795 -3.644 -4.697 1.00 0.00 C ATOM 355 C SER A 25 8.718 -3.248 -3.683 1.00 0.00 C ATOM 356 O SER A 25 8.509 -3.920 -2.695 1.00 0.00 O ATOM 357 CB SER A 25 9.156 -4.143 -5.992 1.00 0.00 C ATOM 358 OG SER A 25 9.592 -3.331 -7.075 1.00 0.00 O ATOM 0 H SER A 25 10.058 -5.460 -3.606 1.00 0.00 H new ATOM 0 HA SER A 25 10.415 -2.763 -4.865 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.430 -5.183 -6.169 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.070 -4.109 -5.911 1.00 0.00 H new ATOM 0 HG SER A 25 9.185 -3.650 -7.907 1.00 0.00 H new ATOM 364 N CYS A 26 8.033 -2.164 -3.920 1.00 0.00 N ATOM 365 CA CYS A 26 6.974 -1.731 -2.964 1.00 0.00 C ATOM 366 C CYS A 26 5.709 -1.322 -3.724 1.00 0.00 C ATOM 367 O CYS A 26 5.601 -0.219 -4.221 1.00 0.00 O ATOM 368 CB CYS A 26 7.571 -0.530 -2.229 1.00 0.00 C ATOM 369 SG CYS A 26 6.402 0.058 -0.977 1.00 0.00 S ATOM 0 H CYS A 26 8.160 -1.560 -4.732 1.00 0.00 H new ATOM 0 HA CYS A 26 6.687 -2.527 -2.277 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.513 -0.811 -1.758 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.794 0.268 -2.937 1.00 0.00 H new ATOM 374 N GLN A 27 4.752 -2.203 -3.816 1.00 0.00 N ATOM 375 CA GLN A 27 3.494 -1.866 -4.542 1.00 0.00 C ATOM 376 C GLN A 27 2.365 -1.620 -3.541 1.00 0.00 C ATOM 377 O GLN A 27 2.415 -2.069 -2.413 1.00 0.00 O ATOM 378 CB GLN A 27 3.193 -3.095 -5.400 1.00 0.00 C ATOM 379 CG GLN A 27 3.547 -2.799 -6.858 1.00 0.00 C ATOM 380 CD GLN A 27 2.573 -1.760 -7.418 1.00 0.00 C ATOM 381 OE1 GLN A 27 1.418 -2.057 -7.647 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.993 -0.547 -7.649 1.00 0.00 N ATOM 0 H GLN A 27 4.786 -3.142 -3.420 1.00 0.00 H new ATOM 0 HA GLN A 27 3.589 -0.963 -5.145 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.766 -3.951 -5.042 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.139 -3.360 -5.317 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.570 -2.429 -6.927 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.499 -3.714 -7.448 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.963 -0.298 -7.457 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.351 0.153 -8.022 1.00 0.00 H new ATOM 391 N CYS A 28 1.346 -0.907 -3.938 1.00 0.00 N ATOM 392 CA CYS A 28 0.222 -0.635 -2.999 1.00 0.00 C ATOM 393 C CYS A 28 -1.116 -0.662 -3.741 1.00 0.00 C ATOM 394 O CYS A 28 -1.164 -0.722 -4.954 1.00 0.00 O ATOM 395 CB CYS A 28 0.505 0.758 -2.440 1.00 0.00 C ATOM 396 SG CYS A 28 2.208 0.819 -1.827 1.00 0.00 S ATOM 0 H CYS A 28 1.244 -0.503 -4.869 1.00 0.00 H new ATOM 0 HA CYS A 28 0.153 -1.384 -2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.357 1.511 -3.215 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.193 0.988 -1.635 1.00 0.00 H new ATOM 401 N ARG A 29 -2.202 -0.625 -3.019 1.00 0.00 N ATOM 402 CA ARG A 29 -3.538 -0.654 -3.679 1.00 0.00 C ATOM 403 C ARG A 29 -4.515 0.267 -2.942 1.00 0.00 C ATOM 404 O ARG A 29 -4.270 0.682 -1.828 1.00 0.00 O ATOM 405 CB ARG A 29 -3.993 -2.110 -3.576 1.00 0.00 C ATOM 406 CG ARG A 29 -3.197 -2.962 -4.564 1.00 0.00 C ATOM 407 CD ARG A 29 -3.551 -2.553 -5.996 1.00 0.00 C ATOM 408 NE ARG A 29 -3.134 -3.707 -6.839 1.00 0.00 N ATOM 409 CZ ARG A 29 -2.984 -3.559 -8.128 1.00 0.00 C ATOM 410 NH1 ARG A 29 -3.199 -2.395 -8.684 1.00 0.00 N ATOM 411 NH2 ARG A 29 -2.620 -4.573 -8.862 1.00 0.00 N ATOM 0 H ARG A 29 -2.222 -0.576 -2.000 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.497 -0.309 -4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.845 -2.478 -2.561 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.059 -2.185 -3.790 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.128 -2.833 -4.392 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.420 -4.018 -4.411 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.618 -2.355 -6.098 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.028 -1.642 -6.287 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.965 -4.616 -6.409 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.484 -1.601 -8.111 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.081 -2.281 -9.691 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.452 -5.482 -8.430 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.503 -4.458 -9.869 1.00 0.00 H new ATOM 425 N ARG A 30 -5.620 0.590 -3.558 1.00 0.00 N ATOM 426 CA ARG A 30 -6.611 1.483 -2.892 1.00 0.00 C ATOM 427 C ARG A 30 -7.890 0.705 -2.572 1.00 0.00 C ATOM 428 O ARG A 30 -7.922 -0.507 -2.635 1.00 0.00 O ATOM 429 CB ARG A 30 -6.893 2.589 -3.910 1.00 0.00 C ATOM 430 CG ARG A 30 -5.832 3.685 -3.781 1.00 0.00 C ATOM 431 CD ARG A 30 -6.259 4.908 -4.594 1.00 0.00 C ATOM 432 NE ARG A 30 -7.518 5.378 -3.949 1.00 0.00 N ATOM 433 CZ ARG A 30 -8.314 6.199 -4.581 1.00 0.00 C ATOM 434 NH1 ARG A 30 -8.014 6.612 -5.783 1.00 0.00 N ATOM 435 NH2 ARG A 30 -9.414 6.608 -4.009 1.00 0.00 N ATOM 0 H ARG A 30 -5.879 0.274 -4.493 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.240 1.884 -1.949 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.886 2.179 -4.920 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.885 3.007 -3.743 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.702 3.959 -2.734 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.869 3.317 -4.136 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.492 5.683 -4.574 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.424 4.649 -5.640 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.759 5.058 -3.011 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.155 6.294 -6.232 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.638 7.253 -6.273 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.651 6.287 -3.070 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.037 7.249 -4.501 1.00 0.00 H new ATOM 449 N THR A 31 -8.945 1.394 -2.229 1.00 0.00 N ATOM 450 CA THR A 31 -10.220 0.690 -1.905 1.00 0.00 C ATOM 451 C THR A 31 -11.127 0.642 -3.138 1.00 0.00 C ATOM 452 O THR A 31 -10.700 0.896 -4.246 1.00 0.00 O ATOM 453 CB THR A 31 -10.866 1.529 -0.800 1.00 0.00 C ATOM 454 OG1 THR A 31 -10.646 2.908 -1.063 1.00 0.00 O ATOM 455 CG2 THR A 31 -10.248 1.160 0.550 1.00 0.00 C ATOM 0 H THR A 31 -8.980 2.411 -2.159 1.00 0.00 H new ATOM 0 HA THR A 31 -10.053 -0.341 -1.592 1.00 0.00 H new ATOM 0 HB THR A 31 -11.938 1.331 -0.773 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.061 3.446 -0.357 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.708 1.758 1.337 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.418 0.102 0.751 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.176 1.356 0.525 1.00 0.00 H new ATOM 463 N SER A 32 -12.378 0.313 -2.951 1.00 0.00 N ATOM 464 CA SER A 32 -13.312 0.246 -4.113 1.00 0.00 C ATOM 465 C SER A 32 -14.207 1.488 -4.144 1.00 0.00 C ATOM 466 O SER A 32 -15.290 1.499 -3.594 1.00 0.00 O ATOM 467 CB SER A 32 -14.149 -1.010 -3.875 1.00 0.00 C ATOM 468 OG SER A 32 -14.473 -1.102 -2.494 1.00 0.00 O ATOM 0 H SER A 32 -12.792 0.088 -2.046 1.00 0.00 H new ATOM 0 HA SER A 32 -12.784 0.211 -5.066 1.00 0.00 H new ATOM 0 HB2 SER A 32 -15.060 -0.973 -4.473 1.00 0.00 H new ATOM 0 HB3 SER A 32 -13.596 -1.895 -4.191 1.00 0.00 H new ATOM 0 HG SER A 32 -14.901 -0.270 -2.202 1.00 0.00 H new ATOM 474 N GLY A 33 -13.762 2.535 -4.783 1.00 0.00 N ATOM 475 CA GLY A 33 -14.589 3.774 -4.848 1.00 0.00 C ATOM 476 C GLY A 33 -14.469 4.397 -6.241 1.00 0.00 C ATOM 477 O GLY A 33 -15.149 3.925 -7.138 1.00 0.00 O ATOM 478 OXT GLY A 33 -13.701 5.333 -6.385 1.00 0.00 O ATOM 0 H GLY A 33 -12.863 2.587 -5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.631 3.540 -4.632 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.258 4.485 -4.091 1.00 0.00 H new TER 482 GLY A 33