USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 295 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 5 THR OG1 : rot -103:sc= 1.15 USER MOD Set 1.2: A 32 SER OG : rot 92:sc= 0.894 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.53 X(o=-0.53,f=-0.35) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -0:sc= 0.987 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 104:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 2 -12.106 1.221 -5.233 1.00 0.00 N ATOM 23 CA PRO A 2 -12.431 0.269 -4.165 1.00 0.00 C ATOM 24 C PRO A 2 -12.839 0.889 -2.824 1.00 0.00 C ATOM 25 O PRO A 2 -14.030 1.022 -2.538 1.00 0.00 O ATOM 26 CB PRO A 2 -11.117 -0.478 -4.026 1.00 0.00 C ATOM 27 CG PRO A 2 -10.577 -0.554 -5.415 1.00 0.00 C ATOM 28 CD PRO A 2 -11.175 0.598 -6.190 1.00 0.00 C ATOM 0 HA PRO A 2 -13.306 -0.329 -4.419 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.431 0.048 -3.362 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.269 -1.472 -3.605 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.489 -0.490 -5.409 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.838 -1.506 -5.878 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.408 1.300 -6.517 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.693 0.252 -7.084 1.00 0.00 H new ATOM 36 N ARG A 3 -11.860 1.269 -2.006 1.00 0.00 N ATOM 37 CA ARG A 3 -12.150 1.789 -0.674 1.00 0.00 C ATOM 38 C ARG A 3 -10.969 2.568 -0.101 1.00 0.00 C ATOM 39 O ARG A 3 -11.152 3.593 0.555 1.00 0.00 O ATOM 40 CB ARG A 3 -12.545 0.655 0.281 1.00 0.00 C ATOM 41 CG ARG A 3 -11.475 -0.409 0.478 1.00 0.00 C ATOM 42 CD ARG A 3 -11.756 -1.247 1.714 1.00 0.00 C ATOM 43 NE ARG A 3 -11.542 -0.482 2.942 1.00 0.00 N ATOM 44 CZ ARG A 3 -12.414 -0.403 3.950 1.00 0.00 C ATOM 45 NH1 ARG A 3 -13.583 -1.028 3.882 1.00 0.00 N ATOM 46 NH2 ARG A 3 -12.113 0.310 5.029 1.00 0.00 N ATOM 0 H ARG A 3 -10.868 1.227 -2.240 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.990 2.476 -0.774 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.794 1.085 1.251 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.449 0.177 -0.097 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.433 -1.054 -0.400 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.498 0.066 0.572 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -12.784 -1.608 1.684 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.110 -2.125 1.714 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.663 0.028 3.035 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.822 -1.575 3.055 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.243 -0.962 4.657 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.218 0.795 5.086 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.777 0.372 5.801 1.00 0.00 H new ATOM 60 N ASP A 4 -9.763 2.071 -0.332 1.00 0.00 N ATOM 61 CA ASP A 4 -8.562 2.714 0.203 1.00 0.00 C ATOM 62 C ASP A 4 -7.606 3.154 -0.894 1.00 0.00 C ATOM 63 O ASP A 4 -6.615 3.827 -0.621 1.00 0.00 O ATOM 64 CB ASP A 4 -7.832 1.779 1.166 1.00 0.00 C ATOM 65 CG ASP A 4 -8.401 1.820 2.566 1.00 0.00 C ATOM 66 OD1 ASP A 4 -9.322 1.034 2.866 1.00 0.00 O ATOM 67 OD2 ASP A 4 -7.930 2.638 3.379 1.00 0.00 O ATOM 0 H ASP A 4 -9.586 1.230 -0.882 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.896 3.604 0.737 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.887 0.759 0.786 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.777 2.051 1.199 1.00 0.00 H new ATOM 72 N THR A 5 -7.896 2.767 -2.126 1.00 0.00 N ATOM 73 CA THR A 5 -7.068 3.135 -3.266 1.00 0.00 C ATOM 74 C THR A 5 -6.831 4.646 -3.338 1.00 0.00 C ATOM 75 O THR A 5 -5.687 5.103 -3.323 1.00 0.00 O ATOM 76 CB THR A 5 -7.727 2.686 -4.571 1.00 0.00 C ATOM 77 OG1 THR A 5 -8.311 1.391 -4.384 1.00 0.00 O ATOM 78 CG2 THR A 5 -6.710 2.648 -5.702 1.00 0.00 C ATOM 0 H THR A 5 -8.705 2.193 -2.364 1.00 0.00 H new ATOM 0 HA THR A 5 -6.109 2.635 -3.133 1.00 0.00 H new ATOM 0 HB THR A 5 -8.505 3.400 -4.841 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.736 0.711 -4.792 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.200 2.326 -6.621 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.288 3.643 -5.845 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.913 1.948 -5.451 1.00 0.00 H new ATOM 86 N SER A 6 -7.920 5.412 -3.409 1.00 0.00 N ATOM 87 CA SER A 6 -7.834 6.866 -3.509 1.00 0.00 C ATOM 88 C SER A 6 -7.104 7.448 -2.302 1.00 0.00 C ATOM 89 O SER A 6 -6.348 8.414 -2.423 1.00 0.00 O ATOM 90 CB SER A 6 -9.236 7.470 -3.606 1.00 0.00 C ATOM 91 OG SER A 6 -9.983 6.860 -4.646 1.00 0.00 O ATOM 0 H SER A 6 -8.873 5.047 -3.399 1.00 0.00 H new ATOM 0 HA SER A 6 -7.272 7.114 -4.409 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.757 7.343 -2.657 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.162 8.542 -3.788 1.00 0.00 H new ATOM 0 HG SER A 6 -10.876 7.262 -4.687 1.00 0.00 H new ATOM 97 N ARG A 7 -7.332 6.844 -1.144 1.00 0.00 N ATOM 98 CA ARG A 7 -6.660 7.248 0.079 1.00 0.00 C ATOM 99 C ARG A 7 -5.151 7.062 -0.052 1.00 0.00 C ATOM 100 O ARG A 7 -4.381 7.988 0.201 1.00 0.00 O ATOM 101 CB ARG A 7 -7.201 6.434 1.259 1.00 0.00 C ATOM 102 CG ARG A 7 -6.359 6.533 2.523 1.00 0.00 C ATOM 103 CD ARG A 7 -6.999 5.774 3.673 1.00 0.00 C ATOM 104 NE ARG A 7 -8.196 6.452 4.168 1.00 0.00 N ATOM 105 CZ ARG A 7 -9.303 5.829 4.568 1.00 0.00 C ATOM 106 NH1 ARG A 7 -9.402 4.510 4.490 1.00 0.00 N ATOM 107 NH2 ARG A 7 -10.322 6.536 5.037 1.00 0.00 N ATOM 0 H ARG A 7 -7.983 6.067 -1.028 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.857 8.305 0.258 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.214 6.769 1.483 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -7.270 5.387 0.963 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.363 6.135 2.331 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.236 7.580 2.799 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.260 4.768 3.345 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.279 5.668 4.484 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.182 7.471 4.210 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.626 3.961 4.121 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.255 4.043 4.799 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.256 7.552 5.090 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.172 6.063 5.345 1.00 0.00 H new ATOM 121 N CYS A 8 -4.747 5.875 -0.483 1.00 0.00 N ATOM 122 CA CYS A 8 -3.337 5.528 -0.597 1.00 0.00 C ATOM 123 C CYS A 8 -2.624 6.363 -1.654 1.00 0.00 C ATOM 124 O CYS A 8 -1.520 6.859 -1.428 1.00 0.00 O ATOM 125 CB CYS A 8 -3.209 4.051 -0.950 1.00 0.00 C ATOM 126 SG CYS A 8 -1.503 3.520 -1.317 1.00 0.00 S ATOM 0 H CYS A 8 -5.384 5.129 -0.762 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.865 5.736 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.594 3.456 -0.122 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.838 3.839 -1.814 1.00 0.00 H new ATOM 131 N VAL A 9 -3.271 6.554 -2.793 1.00 0.00 N ATOM 132 CA VAL A 9 -2.646 7.256 -3.906 1.00 0.00 C ATOM 133 C VAL A 9 -2.641 8.763 -3.658 1.00 0.00 C ATOM 134 O VAL A 9 -1.956 9.520 -4.347 1.00 0.00 O ATOM 135 CB VAL A 9 -3.354 6.920 -5.243 1.00 0.00 C ATOM 136 CG1 VAL A 9 -4.772 7.464 -5.274 1.00 0.00 C ATOM 137 CG2 VAL A 9 -2.551 7.430 -6.428 1.00 0.00 C ATOM 0 H VAL A 9 -4.223 6.235 -2.972 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.612 6.919 -3.981 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.416 5.834 -5.318 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.238 7.210 -6.226 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.348 7.025 -4.459 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.749 8.548 -5.159 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.070 7.181 -7.354 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.440 8.512 -6.354 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.566 6.964 -6.428 1.00 0.00 H new ATOM 147 N GLY A 10 -3.405 9.190 -2.660 1.00 0.00 N ATOM 148 CA GLY A 10 -3.333 10.565 -2.211 1.00 0.00 C ATOM 149 C GLY A 10 -1.994 10.856 -1.563 1.00 0.00 C ATOM 150 O GLY A 10 -1.578 12.010 -1.441 1.00 0.00 O ATOM 0 H GLY A 10 -4.073 8.608 -2.154 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.485 11.236 -3.057 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.135 10.761 -1.500 1.00 0.00 H new ATOM 154 N TYR A 11 -1.323 9.791 -1.137 1.00 0.00 N ATOM 155 CA TYR A 11 0.027 9.885 -0.613 1.00 0.00 C ATOM 156 C TYR A 11 1.021 9.726 -1.764 1.00 0.00 C ATOM 157 O TYR A 11 0.979 10.486 -2.731 1.00 0.00 O ATOM 158 CB TYR A 11 0.261 8.819 0.470 1.00 0.00 C ATOM 159 CG TYR A 11 -0.586 9.011 1.709 1.00 0.00 C ATOM 160 CD1 TYR A 11 -1.885 8.529 1.767 1.00 0.00 C ATOM 161 CD2 TYR A 11 -0.083 9.671 2.822 1.00 0.00 C ATOM 162 CE1 TYR A 11 -2.662 8.705 2.894 1.00 0.00 C ATOM 163 CE2 TYR A 11 -0.854 9.849 3.955 1.00 0.00 C ATOM 164 CZ TYR A 11 -2.143 9.365 3.985 1.00 0.00 C ATOM 165 OH TYR A 11 -2.916 9.540 5.110 1.00 0.00 O ATOM 0 H TYR A 11 -1.701 8.844 -1.147 1.00 0.00 H new ATOM 0 HA TYR A 11 0.172 10.861 -0.150 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.054 7.835 0.049 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.313 8.829 0.755 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.296 8.007 0.916 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.928 10.052 2.802 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.673 8.326 2.920 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.448 10.365 4.812 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.401 10.024 5.789 1.00 0.00 H new ATOM 175 N HIS A 12 1.881 8.722 -1.683 1.00 0.00 N ATOM 176 CA HIS A 12 2.912 8.493 -2.696 1.00 0.00 C ATOM 177 C HIS A 12 3.311 7.028 -2.674 1.00 0.00 C ATOM 178 O HIS A 12 4.024 6.597 -1.772 1.00 0.00 O ATOM 179 CB HIS A 12 4.180 9.332 -2.431 1.00 0.00 C ATOM 180 CG HIS A 12 3.979 10.817 -2.395 1.00 0.00 C ATOM 181 ND1 HIS A 12 4.141 11.629 -3.496 1.00 0.00 N ATOM 182 CD2 HIS A 12 3.645 11.638 -1.373 1.00 0.00 C ATOM 183 CE1 HIS A 12 3.915 12.883 -3.153 1.00 0.00 C ATOM 184 NE2 HIS A 12 3.611 12.916 -1.869 1.00 0.00 N ATOM 0 H HIS A 12 1.888 8.045 -0.920 1.00 0.00 H new ATOM 0 HA HIS A 12 2.495 8.784 -3.660 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.609 9.018 -1.479 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.914 9.101 -3.203 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.442 11.342 -0.354 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.970 13.737 -3.811 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.387 13.755 -1.333 1.00 0.00 H new ATOM 193 N GLY A 13 2.882 6.272 -3.664 1.00 0.00 N ATOM 194 CA GLY A 13 3.222 4.866 -3.709 1.00 0.00 C ATOM 195 C GLY A 13 2.278 4.088 -4.589 1.00 0.00 C ATOM 196 O GLY A 13 1.875 4.578 -5.646 1.00 0.00 O ATOM 0 H GLY A 13 2.305 6.602 -4.438 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.241 4.750 -4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.200 4.455 -2.700 1.00 0.00 H new ATOM 200 N TYR A 14 1.900 2.890 -4.156 1.00 0.00 N ATOM 201 CA TYR A 14 1.047 2.032 -4.967 1.00 0.00 C ATOM 202 C TYR A 14 0.497 0.859 -4.168 1.00 0.00 C ATOM 203 O TYR A 14 0.877 0.633 -3.019 1.00 0.00 O ATOM 204 CB TYR A 14 1.799 1.516 -6.202 1.00 0.00 C ATOM 205 CG TYR A 14 2.995 0.632 -5.913 1.00 0.00 C ATOM 206 CD1 TYR A 14 4.199 1.170 -5.472 1.00 0.00 C ATOM 207 CD2 TYR A 14 2.926 -0.743 -6.106 1.00 0.00 C ATOM 208 CE1 TYR A 14 5.294 0.362 -5.231 1.00 0.00 C ATOM 209 CE2 TYR A 14 4.016 -1.554 -5.864 1.00 0.00 C ATOM 210 CZ TYR A 14 5.196 -0.997 -5.429 1.00 0.00 C ATOM 211 OH TYR A 14 6.281 -1.806 -5.189 1.00 0.00 O ATOM 0 H TYR A 14 2.169 2.494 -3.255 1.00 0.00 H new ATOM 0 HA TYR A 14 0.205 2.642 -5.294 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.100 0.959 -6.826 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.135 2.373 -6.786 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.280 2.236 -5.315 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.003 -1.184 -6.452 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.223 0.795 -4.889 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.943 -2.621 -6.015 1.00 0.00 H new ATOM 0 HH TYR A 14 6.042 -2.738 -5.377 1.00 0.00 H new ATOM 221 N CYS A 15 -0.393 0.120 -4.807 1.00 0.00 N ATOM 222 CA CYS A 15 -1.076 -1.001 -4.180 1.00 0.00 C ATOM 223 C CYS A 15 -0.444 -2.323 -4.592 1.00 0.00 C ATOM 224 O CYS A 15 -0.109 -2.519 -5.762 1.00 0.00 O ATOM 225 CB CYS A 15 -2.550 -0.987 -4.588 1.00 0.00 C ATOM 226 SG CYS A 15 -3.409 0.577 -4.206 1.00 0.00 S ATOM 0 H CYS A 15 -0.664 0.280 -5.777 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.988 -0.902 -3.098 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.622 -1.177 -5.659 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.064 -1.805 -4.083 1.00 0.00 H new ATOM 231 N ILE A 16 -0.273 -3.232 -3.638 1.00 0.00 N ATOM 232 CA ILE A 16 0.263 -4.550 -3.940 1.00 0.00 C ATOM 233 C ILE A 16 -0.612 -5.635 -3.327 1.00 0.00 C ATOM 234 O ILE A 16 -1.243 -5.428 -2.289 1.00 0.00 O ATOM 235 CB ILE A 16 1.706 -4.733 -3.414 1.00 0.00 C ATOM 236 CG1 ILE A 16 1.705 -5.012 -1.909 1.00 0.00 C ATOM 237 CG2 ILE A 16 2.551 -3.511 -3.721 1.00 0.00 C ATOM 238 CD1 ILE A 16 3.071 -5.336 -1.347 1.00 0.00 C ATOM 0 H ILE A 16 -0.497 -3.080 -2.655 1.00 0.00 H new ATOM 0 HA ILE A 16 0.275 -4.636 -5.027 1.00 0.00 H new ATOM 0 HB ILE A 16 2.142 -5.592 -3.924 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.305 -4.142 -1.388 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.031 -5.844 -1.704 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.562 -3.663 -3.342 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.588 -3.356 -4.799 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.112 -2.635 -3.243 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.989 -5.521 -0.276 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.466 -6.224 -1.840 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.744 -4.496 -1.519 1.00 0.00 H new ATOM 250 N ARG A 17 -0.671 -6.782 -3.980 1.00 0.00 N ATOM 251 CA ARG A 17 -1.327 -7.941 -3.398 1.00 0.00 C ATOM 252 C ARG A 17 -0.314 -8.763 -2.599 1.00 0.00 C ATOM 253 O ARG A 17 0.264 -9.731 -3.091 1.00 0.00 O ATOM 254 CB ARG A 17 -2.024 -8.803 -4.473 1.00 0.00 C ATOM 255 CG ARG A 17 -1.127 -9.377 -5.572 1.00 0.00 C ATOM 256 CD ARG A 17 -0.762 -8.354 -6.639 1.00 0.00 C ATOM 257 NE ARG A 17 0.543 -7.732 -6.402 1.00 0.00 N ATOM 258 CZ ARG A 17 1.149 -6.919 -7.267 1.00 0.00 C ATOM 259 NH1 ARG A 17 0.563 -6.614 -8.419 1.00 0.00 N ATOM 260 NH2 ARG A 17 2.344 -6.419 -6.980 1.00 0.00 N ATOM 0 H ARG A 17 -0.276 -6.936 -4.908 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.107 -7.590 -2.722 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.526 -9.632 -3.974 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.799 -8.199 -4.945 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.214 -9.765 -5.122 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.633 -10.220 -6.043 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.757 -8.839 -7.615 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.529 -7.580 -6.672 1.00 0.00 H new ATOM 0 HE ARG A 17 1.017 -7.933 -5.521 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.353 -7.002 -8.644 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.029 -5.992 -9.079 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.798 -6.657 -6.098 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.809 -5.797 -7.641 1.00 0.00 H new ATOM 274 N SER A 18 -0.133 -8.361 -1.350 1.00 0.00 N ATOM 275 CA SER A 18 0.802 -8.988 -0.422 1.00 0.00 C ATOM 276 C SER A 18 0.588 -8.376 0.956 1.00 0.00 C ATOM 277 O SER A 18 -0.111 -7.368 1.085 1.00 0.00 O ATOM 278 CB SER A 18 2.261 -8.757 -0.855 1.00 0.00 C ATOM 279 OG SER A 18 2.577 -9.439 -2.058 1.00 0.00 O ATOM 0 H SER A 18 -0.640 -7.575 -0.943 1.00 0.00 H new ATOM 0 HA SER A 18 0.620 -10.063 -0.408 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.434 -7.689 -0.989 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.931 -9.092 -0.063 1.00 0.00 H new ATOM 0 HG SER A 18 1.790 -9.931 -2.371 1.00 0.00 H new ATOM 285 N LYS A 19 1.167 -8.982 1.979 1.00 0.00 N ATOM 286 CA LYS A 19 1.086 -8.435 3.326 1.00 0.00 C ATOM 287 C LYS A 19 2.422 -7.813 3.714 1.00 0.00 C ATOM 288 O LYS A 19 2.548 -7.172 4.757 1.00 0.00 O ATOM 289 CB LYS A 19 0.699 -9.526 4.328 1.00 0.00 C ATOM 290 CG LYS A 19 -0.566 -10.296 3.959 1.00 0.00 C ATOM 291 CD LYS A 19 -1.838 -9.653 4.508 1.00 0.00 C ATOM 292 CE LYS A 19 -2.140 -8.307 3.867 1.00 0.00 C ATOM 293 NZ LYS A 19 -3.449 -7.764 4.316 1.00 0.00 N ATOM 0 H LYS A 19 1.697 -9.850 1.905 1.00 0.00 H new ATOM 0 HA LYS A 19 0.316 -7.664 3.344 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.526 -10.230 4.418 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.560 -9.070 5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.639 -10.364 2.874 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.488 -11.315 4.338 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.680 -10.326 4.344 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.739 -9.523 5.586 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.348 -7.600 4.116 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.143 -8.413 2.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.620 -6.846 3.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.207 -8.427 4.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.437 -7.639 5.348 1.00 0.00 H new ATOM 307 N VAL A 20 3.416 -8.019 2.864 1.00 0.00 N ATOM 308 CA VAL A 20 4.740 -7.458 3.067 1.00 0.00 C ATOM 309 C VAL A 20 5.107 -6.549 1.899 1.00 0.00 C ATOM 310 O VAL A 20 5.133 -6.984 0.747 1.00 0.00 O ATOM 311 CB VAL A 20 5.801 -8.572 3.214 1.00 0.00 C ATOM 312 CG1 VAL A 20 7.195 -7.987 3.355 1.00 0.00 C ATOM 313 CG2 VAL A 20 5.475 -9.462 4.406 1.00 0.00 C ATOM 0 H VAL A 20 3.327 -8.579 2.016 1.00 0.00 H new ATOM 0 HA VAL A 20 4.722 -6.877 3.989 1.00 0.00 H new ATOM 0 HB VAL A 20 5.781 -9.178 2.308 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.920 -8.795 3.457 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.432 -7.395 2.471 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.235 -7.350 4.239 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.232 -10.241 4.496 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.463 -8.862 5.316 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.497 -9.921 4.261 1.00 0.00 H new ATOM 323 N CYS A 21 5.368 -5.286 2.203 1.00 0.00 N ATOM 324 CA CYS A 21 5.700 -4.299 1.184 1.00 0.00 C ATOM 325 C CYS A 21 7.189 -4.308 0.855 1.00 0.00 C ATOM 326 O CYS A 21 8.031 -4.446 1.743 1.00 0.00 O ATOM 327 CB CYS A 21 5.279 -2.905 1.653 1.00 0.00 C ATOM 328 SG CYS A 21 3.476 -2.633 1.615 1.00 0.00 S ATOM 0 H CYS A 21 5.356 -4.918 3.154 1.00 0.00 H new ATOM 0 HA CYS A 21 5.156 -4.561 0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.640 -2.749 2.670 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.764 -2.158 1.024 1.00 0.00 H new ATOM 333 N PRO A 22 7.525 -4.177 -0.438 1.00 0.00 N ATOM 334 CA PRO A 22 8.915 -4.088 -0.889 1.00 0.00 C ATOM 335 C PRO A 22 9.554 -2.769 -0.484 1.00 0.00 C ATOM 336 O PRO A 22 8.877 -1.747 -0.390 1.00 0.00 O ATOM 337 CB PRO A 22 8.815 -4.171 -2.409 1.00 0.00 C ATOM 338 CG PRO A 22 7.429 -3.741 -2.737 1.00 0.00 C ATOM 339 CD PRO A 22 6.572 -4.109 -1.560 1.00 0.00 C ATOM 0 HA PRO A 22 9.534 -4.871 -0.450 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.551 -3.524 -2.887 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.006 -5.185 -2.761 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.391 -2.668 -2.923 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.075 -4.234 -3.642 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.797 -3.364 -1.381 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.068 -5.063 -1.715 1.00 0.00 H new ATOM 347 N LYS A 23 10.852 -2.788 -0.235 1.00 0.00 N ATOM 348 CA LYS A 23 11.553 -1.589 0.176 1.00 0.00 C ATOM 349 C LYS A 23 11.972 -0.739 -1.018 1.00 0.00 C ATOM 350 O LYS A 23 12.232 -1.253 -2.108 1.00 0.00 O ATOM 351 CB LYS A 23 12.776 -1.965 0.999 1.00 0.00 C ATOM 352 CG LYS A 23 12.425 -2.679 2.286 1.00 0.00 C ATOM 353 CD LYS A 23 13.619 -3.421 2.837 1.00 0.00 C ATOM 354 CE LYS A 23 13.294 -4.083 4.164 1.00 0.00 C ATOM 355 NZ LYS A 23 14.457 -4.821 4.725 1.00 0.00 N ATOM 0 H LYS A 23 11.438 -3.619 -0.311 1.00 0.00 H new ATOM 0 HA LYS A 23 10.869 -0.994 0.781 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.427 -2.603 0.402 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.341 -1.063 1.233 1.00 0.00 H new ATOM 0 HG2 LYS A 23 12.070 -1.957 3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.609 -3.379 2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 23 13.942 -4.177 2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 23 14.451 -2.729 2.968 1.00 0.00 H new ATOM 0 HE2 LYS A 23 12.970 -3.324 4.876 1.00 0.00 H new ATOM 0 HE3 LYS A 23 12.460 -4.772 4.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 14.188 -5.256 5.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 14.752 -5.563 4.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 15.246 -4.161 4.879 1.00 0.00 H new ATOM 369 N PRO A 24 12.032 0.580 -0.815 1.00 0.00 N ATOM 370 CA PRO A 24 11.599 1.188 0.431 1.00 0.00 C ATOM 371 C PRO A 24 10.129 1.612 0.388 1.00 0.00 C ATOM 372 O PRO A 24 9.758 2.540 -0.330 1.00 0.00 O ATOM 373 CB PRO A 24 12.516 2.402 0.514 1.00 0.00 C ATOM 374 CG PRO A 24 12.729 2.816 -0.908 1.00 0.00 C ATOM 375 CD PRO A 24 12.552 1.579 -1.757 1.00 0.00 C ATOM 0 HA PRO A 24 11.661 0.514 1.286 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.060 3.203 1.096 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.460 2.153 0.999 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.015 3.588 -1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.725 3.237 -1.042 1.00 0.00 H new ATOM 0 HD2 PRO A 24 11.858 1.754 -2.579 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.495 1.259 -2.199 1.00 0.00 H new ATOM 383 N PHE A 25 9.310 0.947 1.191 1.00 0.00 N ATOM 384 CA PHE A 25 7.895 1.277 1.324 1.00 0.00 C ATOM 385 C PHE A 25 7.378 0.769 2.659 1.00 0.00 C ATOM 386 O PHE A 25 7.940 -0.163 3.239 1.00 0.00 O ATOM 387 CB PHE A 25 7.056 0.657 0.197 1.00 0.00 C ATOM 388 CG PHE A 25 7.123 1.391 -1.115 1.00 0.00 C ATOM 389 CD1 PHE A 25 7.949 0.958 -2.140 1.00 0.00 C ATOM 390 CD2 PHE A 25 6.345 2.515 -1.319 1.00 0.00 C ATOM 391 CE1 PHE A 25 7.996 1.639 -3.342 1.00 0.00 C ATOM 392 CE2 PHE A 25 6.384 3.201 -2.515 1.00 0.00 C ATOM 393 CZ PHE A 25 7.211 2.763 -3.530 1.00 0.00 C ATOM 0 H PHE A 25 9.607 0.162 1.770 1.00 0.00 H new ATOM 0 HA PHE A 25 7.802 2.361 1.263 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.386 -0.370 0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.016 0.612 0.520 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.562 0.080 -1.998 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.696 2.862 -0.529 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.645 1.294 -4.134 1.00 0.00 H new ATOM 0 HE2 PHE A 25 5.770 4.078 -2.657 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.245 3.296 -4.469 1.00 0.00 H new ATOM 403 N ALA A 26 6.315 1.379 3.142 1.00 0.00 N ATOM 404 CA ALA A 26 5.716 0.984 4.405 1.00 0.00 C ATOM 405 C ALA A 26 4.353 0.363 4.173 1.00 0.00 C ATOM 406 O ALA A 26 3.646 0.738 3.236 1.00 0.00 O ATOM 407 CB ALA A 26 5.596 2.185 5.331 1.00 0.00 C ATOM 0 H ALA A 26 5.844 2.155 2.677 1.00 0.00 H new ATOM 0 HA ALA A 26 6.360 0.242 4.876 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.145 1.874 6.274 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.587 2.598 5.521 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.970 2.944 4.863 1.00 0.00 H new ATOM 413 N ALA A 27 3.996 -0.593 5.019 1.00 0.00 N ATOM 414 CA ALA A 27 2.694 -1.234 4.943 1.00 0.00 C ATOM 415 C ALA A 27 1.621 -0.295 5.478 1.00 0.00 C ATOM 416 O ALA A 27 1.338 -0.272 6.676 1.00 0.00 O ATOM 417 CB ALA A 27 2.700 -2.544 5.717 1.00 0.00 C ATOM 0 H ALA A 27 4.594 -0.942 5.768 1.00 0.00 H new ATOM 0 HA ALA A 27 2.471 -1.459 3.900 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.717 -3.011 5.650 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.449 -3.213 5.294 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.938 -2.348 6.763 1.00 0.00 H new ATOM 423 N PHE A 28 1.049 0.490 4.584 1.00 0.00 N ATOM 424 CA PHE A 28 0.044 1.471 4.947 1.00 0.00 C ATOM 425 C PHE A 28 -1.340 0.828 4.928 1.00 0.00 C ATOM 426 O PHE A 28 -2.002 0.806 3.892 1.00 0.00 O ATOM 427 CB PHE A 28 0.108 2.657 3.969 1.00 0.00 C ATOM 428 CG PHE A 28 -0.772 3.826 4.328 1.00 0.00 C ATOM 429 CD1 PHE A 28 -0.217 4.995 4.821 1.00 0.00 C ATOM 430 CD2 PHE A 28 -2.148 3.762 4.165 1.00 0.00 C ATOM 431 CE1 PHE A 28 -1.015 6.072 5.147 1.00 0.00 C ATOM 432 CE2 PHE A 28 -2.950 4.836 4.490 1.00 0.00 C ATOM 433 CZ PHE A 28 -2.384 5.992 4.982 1.00 0.00 C ATOM 0 H PHE A 28 1.268 0.466 3.588 1.00 0.00 H new ATOM 0 HA PHE A 28 0.237 1.838 5.955 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.140 3.003 3.908 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.169 2.305 2.975 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.853 5.064 4.952 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.597 2.859 3.778 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.569 6.978 5.531 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -4.020 4.771 4.359 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.010 6.834 5.238 1.00 0.00 H new ATOM 443 N GLY A 29 -1.745 0.273 6.069 1.00 0.00 N ATOM 444 CA GLY A 29 -3.089 -0.249 6.235 1.00 0.00 C ATOM 445 C GLY A 29 -3.528 -1.148 5.098 1.00 0.00 C ATOM 446 O GLY A 29 -3.099 -2.298 5.000 1.00 0.00 O ATOM 0 H GLY A 29 -1.153 0.176 6.894 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.142 -0.806 7.170 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.787 0.584 6.320 1.00 0.00 H new ATOM 450 N THR A 30 -4.365 -0.604 4.228 1.00 0.00 N ATOM 451 CA THR A 30 -4.935 -1.355 3.126 1.00 0.00 C ATOM 452 C THR A 30 -5.083 -0.484 1.888 1.00 0.00 C ATOM 453 O THR A 30 -5.062 0.744 1.958 1.00 0.00 O ATOM 454 CB THR A 30 -6.310 -1.934 3.509 1.00 0.00 C ATOM 455 OG1 THR A 30 -7.110 -0.929 4.157 1.00 0.00 O ATOM 456 CG2 THR A 30 -6.141 -3.133 4.423 1.00 0.00 C ATOM 0 H THR A 30 -4.666 0.370 4.268 1.00 0.00 H new ATOM 0 HA THR A 30 -4.251 -2.174 2.903 1.00 0.00 H new ATOM 0 HB THR A 30 -6.817 -2.255 2.599 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.982 -1.308 4.394 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.121 -3.532 4.685 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.562 -3.902 3.911 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.619 -2.828 5.330 1.00 0.00 H new ATOM 464 N CYS A 31 -5.190 -1.152 0.764 1.00 0.00 N ATOM 465 CA CYS A 31 -5.473 -0.543 -0.518 1.00 0.00 C ATOM 466 C CYS A 31 -6.789 -1.096 -1.004 1.00 0.00 C ATOM 467 O CYS A 31 -7.615 -1.464 -0.176 1.00 0.00 O ATOM 468 CB CYS A 31 -4.361 -0.823 -1.517 1.00 0.00 C ATOM 469 SG CYS A 31 -3.434 0.664 -2.018 1.00 0.00 S ATOM 0 H CYS A 31 -5.080 -2.165 0.713 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.533 0.540 -0.414 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.668 -1.543 -1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.790 -1.289 -2.404 1.00 0.00 H new ATOM 474 N SER A 32 -7.033 -1.038 -2.312 1.00 0.00 N ATOM 475 CA SER A 32 -8.199 -1.669 -2.910 1.00 0.00 C ATOM 476 C SER A 32 -8.606 -2.941 -2.158 1.00 0.00 C ATOM 477 O SER A 32 -7.976 -3.991 -2.304 1.00 0.00 O ATOM 478 CB SER A 32 -7.866 -2.019 -4.353 1.00 0.00 C ATOM 479 OG SER A 32 -7.186 -0.948 -4.990 1.00 0.00 O ATOM 0 H SER A 32 -6.431 -0.555 -2.979 1.00 0.00 H new ATOM 0 HA SER A 32 -9.037 -0.974 -2.858 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.247 -2.916 -4.380 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.783 -2.248 -4.897 1.00 0.00 H new ATOM 0 HG SER A 32 -6.219 -1.070 -4.891 1.00 0.00 H new ATOM 485 N TRP A 33 -9.686 -2.821 -1.378 1.00 0.00 N ATOM 486 CA TRP A 33 -10.207 -3.908 -0.545 1.00 0.00 C ATOM 487 C TRP A 33 -9.145 -4.453 0.422 1.00 0.00 C ATOM 488 O TRP A 33 -7.973 -4.086 0.364 1.00 0.00 O ATOM 489 CB TRP A 33 -10.771 -5.014 -1.437 1.00 0.00 C ATOM 490 CG TRP A 33 -11.724 -4.480 -2.462 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.633 -4.620 -3.814 1.00 0.00 C ATOM 492 CD2 TRP A 33 -12.887 -3.677 -2.220 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.678 -3.975 -4.427 1.00 0.00 N ATOM 494 CE2 TRP A 33 -13.463 -3.388 -3.470 1.00 0.00 C ATOM 495 CE3 TRP A 33 -13.504 -3.181 -1.067 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -14.620 -2.627 -3.601 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -14.651 -2.423 -1.198 1.00 0.00 C ATOM 498 CH2 TRP A 33 -15.198 -2.154 -2.458 1.00 0.00 C ATOM 0 H TRP A 33 -10.227 -1.959 -1.307 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.011 -3.509 0.074 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.951 -5.528 -1.938 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.281 -5.753 -0.819 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -10.852 -5.160 -4.329 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -12.843 -3.939 -5.433 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -13.091 -3.387 -0.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -15.046 -2.418 -4.571 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -15.133 -2.032 -0.314 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -16.097 -1.559 -2.528 1.00 0.00 H new ATOM 509 N ARG A 34 -9.557 -5.335 1.322 1.00 0.00 N ATOM 510 CA ARG A 34 -8.641 -5.895 2.318 1.00 0.00 C ATOM 511 C ARG A 34 -7.769 -6.988 1.704 1.00 0.00 C ATOM 512 O ARG A 34 -7.303 -7.895 2.394 1.00 0.00 O ATOM 513 CB ARG A 34 -9.412 -6.439 3.525 1.00 0.00 C ATOM 514 CG ARG A 34 -10.360 -7.584 3.199 1.00 0.00 C ATOM 515 CD ARG A 34 -11.122 -8.037 4.434 1.00 0.00 C ATOM 516 NE ARG A 34 -10.229 -8.513 5.492 1.00 0.00 N ATOM 517 CZ ARG A 34 -10.457 -8.335 6.793 1.00 0.00 C ATOM 518 NH1 ARG A 34 -11.555 -7.710 7.200 1.00 0.00 N ATOM 519 NH2 ARG A 34 -9.587 -8.788 7.690 1.00 0.00 N ATOM 0 H ARG A 34 -10.515 -5.680 1.387 1.00 0.00 H new ATOM 0 HA ARG A 34 -7.990 -5.091 2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.697 -6.777 4.275 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -9.984 -5.626 3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -11.065 -7.268 2.430 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.795 -8.422 2.790 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.722 -7.209 4.812 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.814 -8.833 4.160 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.382 -9.010 5.217 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.228 -7.364 6.516 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.726 -7.576 8.197 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -8.744 -9.273 7.383 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.763 -8.651 8.685 1.00 0.00 H new ATOM 533 N GLN A 35 -7.566 -6.890 0.400 1.00 0.00 N ATOM 534 CA GLN A 35 -6.791 -7.862 -0.345 1.00 0.00 C ATOM 535 C GLN A 35 -5.426 -7.293 -0.677 1.00 0.00 C ATOM 536 O GLN A 35 -4.429 -8.013 -0.728 1.00 0.00 O ATOM 537 CB GLN A 35 -7.526 -8.203 -1.634 1.00 0.00 C ATOM 538 CG GLN A 35 -8.976 -8.574 -1.410 1.00 0.00 C ATOM 539 CD GLN A 35 -9.136 -9.905 -0.706 1.00 0.00 C ATOM 540 OE1 GLN A 35 -8.299 -10.800 -0.838 1.00 0.00 O ATOM 541 NE2 GLN A 35 -10.207 -10.044 0.049 1.00 0.00 N ATOM 0 H GLN A 35 -7.937 -6.130 -0.171 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.663 -8.761 0.258 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.476 -7.350 -2.311 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.017 -9.031 -2.127 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.459 -7.795 -0.820 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.490 -8.611 -2.371 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.876 -9.278 0.131 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.367 -10.917 0.551 1.00 0.00 H new ATOM 550 N LYS A 36 -5.390 -5.989 -0.903 1.00 0.00 N ATOM 551 CA LYS A 36 -4.166 -5.322 -1.293 1.00 0.00 C ATOM 552 C LYS A 36 -3.714 -4.400 -0.174 1.00 0.00 C ATOM 553 O LYS A 36 -4.533 -3.739 0.464 1.00 0.00 O ATOM 554 CB LYS A 36 -4.380 -4.515 -2.582 1.00 0.00 C ATOM 555 CG LYS A 36 -5.331 -5.165 -3.574 1.00 0.00 C ATOM 556 CD LYS A 36 -4.637 -6.242 -4.373 1.00 0.00 C ATOM 557 CE LYS A 36 -3.726 -5.633 -5.422 1.00 0.00 C ATOM 558 NZ LYS A 36 -4.452 -5.310 -6.681 1.00 0.00 N ATOM 0 H LYS A 36 -6.199 -5.373 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.398 -6.073 -1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.764 -3.529 -2.320 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.416 -4.363 -3.067 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.179 -5.594 -3.041 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.729 -4.408 -4.249 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.056 -6.879 -3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.379 -6.879 -4.855 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.272 -4.725 -5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.914 -6.326 -5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -3.789 -4.896 -7.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.864 -6.179 -7.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -5.211 -4.628 -6.479 1.00 0.00 H new ATOM 572 N THR A 37 -2.422 -4.362 0.070 1.00 0.00 N ATOM 573 CA THR A 37 -1.865 -3.478 1.075 1.00 0.00 C ATOM 574 C THR A 37 -1.289 -2.242 0.392 1.00 0.00 C ATOM 575 O THR A 37 -0.740 -2.338 -0.711 1.00 0.00 O ATOM 576 CB THR A 37 -0.766 -4.199 1.885 1.00 0.00 C ATOM 577 OG1 THR A 37 -1.296 -5.415 2.431 1.00 0.00 O ATOM 578 CG2 THR A 37 -0.235 -3.327 3.017 1.00 0.00 C ATOM 0 H THR A 37 -1.733 -4.936 -0.416 1.00 0.00 H new ATOM 0 HA THR A 37 -2.654 -3.180 1.765 1.00 0.00 H new ATOM 0 HB THR A 37 0.061 -4.415 1.209 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.970 -6.177 1.909 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.536 -3.870 3.563 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.189 -2.412 2.603 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.050 -3.075 3.695 1.00 0.00 H new ATOM 586 N CYS A 38 -1.451 -1.085 1.016 1.00 0.00 N ATOM 587 CA CYS A 38 -0.902 0.142 0.472 1.00 0.00 C ATOM 588 C CYS A 38 0.578 0.235 0.791 1.00 0.00 C ATOM 589 O CYS A 38 0.990 0.022 1.930 1.00 0.00 O ATOM 590 CB CYS A 38 -1.632 1.360 1.034 1.00 0.00 C ATOM 591 SG CYS A 38 -0.811 2.944 0.662 1.00 0.00 S ATOM 0 H CYS A 38 -1.956 -0.973 1.895 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.037 0.128 -0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.645 1.383 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.721 1.252 2.115 1.00 0.00 H new ATOM 596 N CYS A 39 1.373 0.535 -0.214 1.00 0.00 N ATOM 597 CA CYS A 39 2.800 0.672 -0.029 1.00 0.00 C ATOM 598 C CYS A 39 3.235 2.084 -0.363 1.00 0.00 C ATOM 599 O CYS A 39 3.180 2.506 -1.520 1.00 0.00 O ATOM 600 CB CYS A 39 3.539 -0.343 -0.893 1.00 0.00 C ATOM 601 SG CYS A 39 3.115 -2.068 -0.494 1.00 0.00 S ATOM 0 H CYS A 39 1.053 0.689 -1.170 1.00 0.00 H new ATOM 0 HA CYS A 39 3.045 0.477 1.015 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.310 -0.153 -1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.613 -0.202 -0.770 1.00 0.00 H new ATOM 606 N VAL A 40 3.644 2.816 0.663 1.00 0.00 N ATOM 607 CA VAL A 40 4.060 4.200 0.511 1.00 0.00 C ATOM 608 C VAL A 40 5.322 4.476 1.324 1.00 0.00 C ATOM 609 O VAL A 40 5.426 3.966 2.460 1.00 0.00 O ATOM 610 CB VAL A 40 2.938 5.177 0.926 1.00 0.00 C ATOM 611 CG1 VAL A 40 1.847 5.215 -0.130 1.00 0.00 C ATOM 612 CG2 VAL A 40 2.345 4.768 2.256 1.00 0.00 C ATOM 613 OXT VAL A 40 6.208 5.201 0.827 1.00 0.00 O ATOM 0 H VAL A 40 3.696 2.468 1.620 1.00 0.00 H new ATOM 0 HA VAL A 40 4.277 4.362 -0.545 1.00 0.00 H new ATOM 0 HB VAL A 40 3.373 6.172 1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.065 5.908 0.179 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.270 5.545 -1.079 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.422 4.219 -0.250 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.556 5.467 2.533 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.928 3.764 2.175 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.123 4.778 3.020 1.00 0.00 H new