USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 201 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 4 GLN : amide:sc= -1.19 K(o=-2.4,f=-9.5!) USER MOD Set 1.2: A 9 GLN : amide:sc= -1.2 X(o=-2.4,f=-2.6) USER MOD Set 2.1: A 5 CYS SG : rot 158:sc= -0.519 USER MOD Set 2.2: A 8 CYS SG : rot -47:sc= -3.01! USER MOD Set 2.3: A 21 HIS : no HE2:sc= -2.91 X(o=-8.8,f=-8.6) USER MOD Set 2.4: A 25 HIS : no HE2:sc= -2.35! C(o=-8.8!,f=-9.9!) USER MOD Single : A 6 LYS NZ :NH3+ 139:sc= 0 (180deg=-0.992) USER MOD Single : A 7 THR OG1 : rot -155:sc= 0.889 USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -0.0307 (180deg=-0.312) USER MOD Single : A 13 SER OG : rot -150:sc= 0.0919 USER MOD Single : A 15 SER OG : rot 180:sc= -0.069 USER MOD Single : A 17 HIS :FLIP no HD1:sc= -1.3 F(o=-2.3!,f=-1.3) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 93:sc= 0.736 USER MOD Single : A 22 THR OG1 : rot -87:sc= 0.807 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.310 8.470 -3.874 1.00 0.00 N ATOM 26 CA PRO A 2 -7.531 7.125 -3.284 1.00 0.00 C ATOM 27 C PRO A 2 -6.774 6.059 -4.078 1.00 0.00 C ATOM 28 O PRO A 2 -6.942 5.917 -5.274 1.00 0.00 O ATOM 29 CB PRO A 2 -9.059 6.922 -3.330 1.00 0.00 C ATOM 30 CG PRO A 2 -9.616 8.303 -3.804 1.00 0.00 C ATOM 31 CD PRO A 2 -8.490 8.871 -4.684 1.00 0.00 C ATOM 0 HA PRO A 2 -7.157 7.042 -2.264 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.334 6.124 -4.020 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.454 6.648 -2.352 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.543 8.189 -4.365 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.833 8.958 -2.960 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.479 8.434 -5.682 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.563 9.951 -4.810 1.00 0.00 H new ATOM 39 N PHE A 3 -5.956 5.350 -3.350 1.00 0.00 N ATOM 40 CA PHE A 3 -5.129 4.254 -3.932 1.00 0.00 C ATOM 41 C PHE A 3 -5.642 2.978 -3.279 1.00 0.00 C ATOM 42 O PHE A 3 -6.016 3.016 -2.126 1.00 0.00 O ATOM 43 CB PHE A 3 -3.669 4.499 -3.568 1.00 0.00 C ATOM 44 CG PHE A 3 -3.184 5.767 -4.270 1.00 0.00 C ATOM 45 CD1 PHE A 3 -2.751 5.730 -5.581 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.182 6.966 -3.591 1.00 0.00 C ATOM 47 CE1 PHE A 3 -2.323 6.883 -6.205 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.756 8.117 -4.214 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.325 8.078 -5.520 1.00 0.00 C ATOM 0 H PHE A 3 -5.823 5.489 -2.348 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.197 4.195 -5.018 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.563 4.603 -2.488 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.059 3.647 -3.867 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.748 4.794 -6.120 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.516 7.003 -2.565 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -1.986 6.849 -7.231 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.760 9.054 -3.676 1.00 0.00 H new ATOM 0 HZ PHE A 3 -1.989 8.982 -6.007 1.00 0.00 H new ATOM 59 N GLN A 4 -5.646 1.901 -4.018 1.00 0.00 N ATOM 60 CA GLN A 4 -6.132 0.593 -3.476 1.00 0.00 C ATOM 61 C GLN A 4 -5.076 -0.487 -3.708 1.00 0.00 C ATOM 62 O GLN A 4 -4.324 -0.416 -4.661 1.00 0.00 O ATOM 63 CB GLN A 4 -7.461 0.234 -4.202 1.00 0.00 C ATOM 64 CG GLN A 4 -7.979 -1.197 -3.867 1.00 0.00 C ATOM 65 CD GLN A 4 -8.405 -1.334 -2.396 1.00 0.00 C ATOM 66 OE1 GLN A 4 -7.659 -1.055 -1.481 1.00 0.00 O ATOM 67 NE2 GLN A 4 -9.604 -1.768 -2.122 1.00 0.00 N ATOM 0 H GLN A 4 -5.330 1.869 -4.987 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.309 0.663 -2.403 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.224 0.962 -3.929 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.313 0.316 -5.279 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.825 -1.435 -4.512 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.197 -1.924 -4.086 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.245 -2.007 -2.878 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.901 -1.868 -1.151 1.00 0.00 H new ATOM 76 N CYS A 5 -5.066 -1.461 -2.833 1.00 0.00 N ATOM 77 CA CYS A 5 -4.094 -2.578 -2.951 1.00 0.00 C ATOM 78 C CYS A 5 -4.912 -3.685 -3.591 1.00 0.00 C ATOM 79 O CYS A 5 -6.040 -3.922 -3.205 1.00 0.00 O ATOM 80 CB CYS A 5 -3.612 -2.988 -1.569 1.00 0.00 C ATOM 81 SG CYS A 5 -2.572 -4.468 -1.550 1.00 0.00 S ATOM 0 H CYS A 5 -5.699 -1.526 -2.035 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.204 -2.327 -3.527 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.053 -2.160 -1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.479 -3.160 -0.931 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.845 -4.474 -0.472 1.00 0.00 H new ATOM 86 N LYS A 6 -4.316 -4.338 -4.551 1.00 0.00 N ATOM 87 CA LYS A 6 -5.043 -5.436 -5.251 1.00 0.00 C ATOM 88 C LYS A 6 -4.646 -6.808 -4.714 1.00 0.00 C ATOM 89 O LYS A 6 -4.777 -7.809 -5.391 1.00 0.00 O ATOM 90 CB LYS A 6 -4.734 -5.313 -6.763 1.00 0.00 C ATOM 91 CG LYS A 6 -5.042 -3.877 -7.284 1.00 0.00 C ATOM 92 CD LYS A 6 -6.505 -3.461 -6.993 1.00 0.00 C ATOM 93 CE LYS A 6 -6.765 -2.071 -7.604 1.00 0.00 C ATOM 94 NZ LYS A 6 -8.162 -1.637 -7.313 1.00 0.00 N ATOM 0 H LYS A 6 -3.366 -4.162 -4.879 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.115 -5.342 -5.075 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.686 -5.552 -6.944 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.327 -6.040 -7.319 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.362 -3.166 -6.814 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.858 -3.833 -8.357 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.195 -4.192 -7.415 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.683 -3.438 -5.918 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.059 -1.348 -7.196 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.603 -2.102 -8.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.167 -0.627 -7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.755 -1.791 -8.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.539 -2.190 -6.517 1.00 0.00 H new ATOM 108 N THR A 7 -4.168 -6.794 -3.493 1.00 0.00 N ATOM 109 CA THR A 7 -3.747 -8.044 -2.810 1.00 0.00 C ATOM 110 C THR A 7 -4.605 -8.187 -1.551 1.00 0.00 C ATOM 111 O THR A 7 -5.085 -9.272 -1.280 1.00 0.00 O ATOM 112 CB THR A 7 -2.258 -7.973 -2.416 1.00 0.00 C ATOM 113 OG1 THR A 7 -1.552 -8.054 -3.650 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.870 -9.257 -1.645 1.00 0.00 C ATOM 0 H THR A 7 -4.052 -5.948 -2.935 1.00 0.00 H new ATOM 0 HA THR A 7 -3.878 -8.898 -3.475 1.00 0.00 H new ATOM 0 HB THR A 7 -2.049 -7.084 -1.821 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.650 -8.402 -3.489 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.818 -9.209 -1.365 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.481 -9.340 -0.746 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.038 -10.127 -2.280 1.00 0.00 H new ATOM 122 N CYS A 8 -4.772 -7.106 -0.821 1.00 0.00 N ATOM 123 CA CYS A 8 -5.600 -7.177 0.428 1.00 0.00 C ATOM 124 C CYS A 8 -6.709 -6.120 0.485 1.00 0.00 C ATOM 125 O CYS A 8 -7.332 -5.952 1.516 1.00 0.00 O ATOM 126 CB CYS A 8 -4.675 -7.007 1.632 1.00 0.00 C ATOM 127 SG CYS A 8 -3.871 -5.403 1.860 1.00 0.00 S ATOM 0 H CYS A 8 -4.377 -6.190 -1.032 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.097 -8.147 0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.253 -7.223 2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.895 -7.766 1.565 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.367 -5.006 0.729 1.00 0.00 H new ATOM 132 N GLN A 9 -6.929 -5.448 -0.617 1.00 0.00 N ATOM 133 CA GLN A 9 -7.987 -4.384 -0.694 1.00 0.00 C ATOM 134 C GLN A 9 -7.853 -3.434 0.502 1.00 0.00 C ATOM 135 O GLN A 9 -8.751 -3.227 1.296 1.00 0.00 O ATOM 136 CB GLN A 9 -9.396 -5.061 -0.708 1.00 0.00 C ATOM 137 CG GLN A 9 -9.529 -5.989 -1.934 1.00 0.00 C ATOM 138 CD GLN A 9 -9.285 -5.194 -3.224 1.00 0.00 C ATOM 139 OE1 GLN A 9 -10.016 -4.284 -3.562 1.00 0.00 O ATOM 140 NE2 GLN A 9 -8.259 -5.509 -3.965 1.00 0.00 N ATOM 0 H GLN A 9 -6.412 -5.592 -1.485 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.865 -3.804 -1.609 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.542 -5.633 0.208 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.174 -4.298 -0.734 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.812 -6.807 -1.860 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.523 -6.436 -1.955 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.643 -6.272 -3.685 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.073 -4.992 -4.824 1.00 0.00 H new ATOM 149 N ARG A 10 -6.668 -2.893 0.541 1.00 0.00 N ATOM 150 CA ARG A 10 -6.239 -1.928 1.589 1.00 0.00 C ATOM 151 C ARG A 10 -5.981 -0.645 0.820 1.00 0.00 C ATOM 152 O ARG A 10 -5.276 -0.669 -0.171 1.00 0.00 O ATOM 153 CB ARG A 10 -4.983 -2.509 2.242 1.00 0.00 C ATOM 154 CG ARG A 10 -4.528 -1.635 3.423 1.00 0.00 C ATOM 155 CD ARG A 10 -3.500 -2.416 4.276 1.00 0.00 C ATOM 156 NE ARG A 10 -4.157 -3.665 4.783 1.00 0.00 N ATOM 157 CZ ARG A 10 -4.811 -3.648 5.912 1.00 0.00 C ATOM 158 NH1 ARG A 10 -6.065 -3.293 5.888 1.00 0.00 N ATOM 159 NH2 ARG A 10 -4.202 -3.979 7.013 1.00 0.00 N ATOM 0 H ARG A 10 -5.944 -3.093 -0.149 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.955 -1.741 2.389 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.184 -3.522 2.590 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.183 -2.578 1.505 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.084 -0.710 3.055 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.386 -1.355 4.034 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.623 -2.665 3.679 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.155 -1.804 5.109 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.093 -4.529 4.245 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.506 -3.039 5.004 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -6.605 -3.269 6.753 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.219 -4.250 6.990 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.708 -3.968 7.899 1.00 0.00 H new ATOM 173 N LYS A 11 -6.546 0.436 1.294 1.00 0.00 N ATOM 174 CA LYS A 11 -6.347 1.730 0.580 1.00 0.00 C ATOM 175 C LYS A 11 -5.351 2.658 1.266 1.00 0.00 C ATOM 176 O LYS A 11 -5.017 2.498 2.425 1.00 0.00 O ATOM 177 CB LYS A 11 -7.727 2.407 0.443 1.00 0.00 C ATOM 178 CG LYS A 11 -8.383 2.680 1.815 1.00 0.00 C ATOM 179 CD LYS A 11 -9.831 3.154 1.557 1.00 0.00 C ATOM 180 CE LYS A 11 -10.496 3.589 2.870 1.00 0.00 C ATOM 181 NZ LYS A 11 -9.828 4.811 3.405 1.00 0.00 N ATOM 0 H LYS A 11 -7.127 0.478 2.131 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.912 1.521 -0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.616 3.347 -0.098 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.384 1.772 -0.152 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.379 1.778 2.427 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.824 3.439 2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.828 3.985 0.851 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.407 2.350 1.100 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.554 3.788 2.702 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.436 2.783 3.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.450 5.270 4.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.933 4.545 3.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.635 5.471 2.625 1.00 0.00 H new ATOM 195 N PHE A 12 -4.918 3.611 0.481 1.00 0.00 N ATOM 196 CA PHE A 12 -3.926 4.628 0.936 1.00 0.00 C ATOM 197 C PHE A 12 -4.314 6.022 0.418 1.00 0.00 C ATOM 198 O PHE A 12 -5.253 6.156 -0.345 1.00 0.00 O ATOM 199 CB PHE A 12 -2.551 4.151 0.405 1.00 0.00 C ATOM 200 CG PHE A 12 -2.275 2.733 0.954 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.707 2.582 2.205 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.603 1.591 0.227 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.468 1.326 2.721 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.365 0.335 0.746 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.798 0.204 1.994 1.00 0.00 C ATOM 0 H PHE A 12 -5.221 3.728 -0.486 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.893 4.719 2.022 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.549 4.142 -0.685 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.765 4.838 0.719 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.448 3.456 2.784 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.048 1.690 -0.752 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.021 1.222 3.698 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.623 -0.544 0.174 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.612 -0.778 2.402 1.00 0.00 H new ATOM 215 N SER A 13 -3.557 7.002 0.844 1.00 0.00 N ATOM 216 CA SER A 13 -3.789 8.429 0.444 1.00 0.00 C ATOM 217 C SER A 13 -2.800 8.854 -0.645 1.00 0.00 C ATOM 218 O SER A 13 -3.091 9.734 -1.434 1.00 0.00 O ATOM 219 CB SER A 13 -3.607 9.339 1.677 1.00 0.00 C ATOM 220 OG SER A 13 -2.262 9.153 2.099 1.00 0.00 O ATOM 0 H SER A 13 -2.764 6.870 1.471 1.00 0.00 H new ATOM 0 HA SER A 13 -4.802 8.522 0.053 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.797 10.382 1.425 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.306 9.070 2.469 1.00 0.00 H new ATOM 0 HG SER A 13 -2.202 9.286 3.068 1.00 0.00 H new ATOM 226 N ARG A 14 -1.661 8.211 -0.638 1.00 0.00 N ATOM 227 CA ARG A 14 -0.583 8.503 -1.632 1.00 0.00 C ATOM 228 C ARG A 14 -0.281 7.273 -2.491 1.00 0.00 C ATOM 229 O ARG A 14 -0.661 6.162 -2.178 1.00 0.00 O ATOM 230 CB ARG A 14 0.662 8.934 -0.861 1.00 0.00 C ATOM 231 CG ARG A 14 0.364 10.220 -0.100 1.00 0.00 C ATOM 232 CD ARG A 14 1.492 10.471 0.884 1.00 0.00 C ATOM 233 NE ARG A 14 1.176 11.739 1.591 1.00 0.00 N ATOM 234 CZ ARG A 14 0.970 11.745 2.883 1.00 0.00 C ATOM 235 NH1 ARG A 14 0.008 11.024 3.394 1.00 0.00 N ATOM 236 NH2 ARG A 14 1.742 12.482 3.630 1.00 0.00 N ATOM 0 H ARG A 14 -1.427 7.478 0.031 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.906 9.296 -2.306 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.964 8.149 -0.167 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.494 9.089 -1.548 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.272 11.057 -0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.587 10.137 0.427 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.578 9.646 1.591 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.447 10.546 0.365 1.00 0.00 H new ATOM 0 HE ARG A 14 1.119 12.611 1.065 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.582 10.457 2.786 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.153 11.028 4.401 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.485 13.036 3.205 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.603 12.505 4.640 1.00 0.00 H new ATOM 250 N SER A 15 0.428 7.528 -3.557 1.00 0.00 N ATOM 251 CA SER A 15 0.816 6.449 -4.511 1.00 0.00 C ATOM 252 C SER A 15 2.091 5.791 -4.001 1.00 0.00 C ATOM 253 O SER A 15 2.245 4.590 -4.074 1.00 0.00 O ATOM 254 CB SER A 15 1.039 7.081 -5.897 1.00 0.00 C ATOM 255 OG SER A 15 2.023 8.096 -5.723 1.00 0.00 O ATOM 0 H SER A 15 0.761 8.458 -3.812 1.00 0.00 H new ATOM 0 HA SER A 15 0.036 5.691 -4.591 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.375 6.333 -6.615 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.112 7.502 -6.286 1.00 0.00 H new ATOM 0 HG SER A 15 2.202 8.529 -6.584 1.00 0.00 H new ATOM 261 N ASP A 16 2.962 6.615 -3.481 1.00 0.00 N ATOM 262 CA ASP A 16 4.263 6.149 -2.931 1.00 0.00 C ATOM 263 C ASP A 16 3.930 5.227 -1.777 1.00 0.00 C ATOM 264 O ASP A 16 4.611 4.243 -1.569 1.00 0.00 O ATOM 265 CB ASP A 16 5.096 7.365 -2.448 1.00 0.00 C ATOM 266 CG ASP A 16 4.201 8.443 -1.801 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.637 9.198 -2.580 1.00 0.00 O ATOM 268 OD2 ASP A 16 4.128 8.452 -0.584 1.00 0.00 O ATOM 0 H ASP A 16 2.818 7.623 -3.414 1.00 0.00 H new ATOM 0 HA ASP A 16 4.858 5.628 -3.682 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.844 7.032 -1.729 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.635 7.796 -3.292 1.00 0.00 H new ATOM 273 N HIS A 17 2.885 5.576 -1.063 1.00 0.00 N ATOM 274 CA HIS A 17 2.487 4.723 0.082 1.00 0.00 C ATOM 275 C HIS A 17 2.020 3.385 -0.496 1.00 0.00 C ATOM 276 O HIS A 17 2.617 2.365 -0.209 1.00 0.00 O ATOM 277 CB HIS A 17 1.344 5.402 0.876 1.00 0.00 C ATOM 278 CG HIS A 17 1.921 6.491 1.791 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.205 7.000 1.914 1.00 0.00 N flip ATOM 280 CD2 HIS A 17 1.236 7.155 2.662 1.00 0.00 C flip ATOM 281 CE1 HIS A 17 3.241 7.934 2.842 1.00 0.00 C flip ATOM 282 NE2 HIS A 17 2.007 7.993 3.277 1.00 0.00 N flip ATOM 0 H HIS A 17 2.306 6.400 -1.225 1.00 0.00 H new ATOM 0 HA HIS A 17 3.321 4.573 0.768 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.620 5.839 0.188 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.811 4.660 1.470 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.180 7.030 2.849 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.090 8.516 3.168 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.691 8.624 4.013 1.00 0.00 H new ATOM 290 N LEU A 18 0.971 3.427 -1.288 1.00 0.00 N ATOM 291 CA LEU A 18 0.425 2.186 -1.921 1.00 0.00 C ATOM 292 C LEU A 18 1.551 1.254 -2.395 1.00 0.00 C ATOM 293 O LEU A 18 1.587 0.103 -2.018 1.00 0.00 O ATOM 294 CB LEU A 18 -0.455 2.575 -3.125 1.00 0.00 C ATOM 295 CG LEU A 18 -0.924 1.289 -3.882 1.00 0.00 C ATOM 296 CD1 LEU A 18 -1.944 0.496 -3.047 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.488 1.683 -5.268 1.00 0.00 C ATOM 0 H LEU A 18 0.466 4.281 -1.524 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.165 1.654 -1.175 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.321 3.143 -2.785 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.104 3.221 -3.801 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.070 0.630 -4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.253 -0.393 -3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.488 0.198 -2.103 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.815 1.120 -2.848 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.815 0.787 -5.796 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.335 2.357 -5.138 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.712 2.183 -5.848 1.00 0.00 H new ATOM 309 N LYS A 19 2.430 1.788 -3.211 1.00 0.00 N ATOM 310 CA LYS A 19 3.563 0.972 -3.732 1.00 0.00 C ATOM 311 C LYS A 19 4.366 0.315 -2.616 1.00 0.00 C ATOM 312 O LYS A 19 4.416 -0.896 -2.566 1.00 0.00 O ATOM 313 CB LYS A 19 4.488 1.865 -4.587 1.00 0.00 C ATOM 314 CG LYS A 19 3.724 2.351 -5.850 1.00 0.00 C ATOM 315 CD LYS A 19 4.584 2.160 -7.123 1.00 0.00 C ATOM 316 CE LYS A 19 5.889 2.974 -7.045 1.00 0.00 C ATOM 317 NZ LYS A 19 6.665 2.794 -8.304 1.00 0.00 N ATOM 0 H LYS A 19 2.408 2.755 -3.536 1.00 0.00 H new ATOM 0 HA LYS A 19 3.142 0.172 -4.340 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.826 2.721 -4.002 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.378 1.308 -4.880 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.790 1.798 -5.951 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.461 3.403 -5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.819 1.103 -7.250 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.013 2.467 -7.999 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.663 4.029 -6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.482 2.649 -6.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.546 3.344 -8.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.893 1.787 -8.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.099 3.125 -9.111 1.00 0.00 H new ATOM 331 N THR A 20 4.965 1.107 -1.761 1.00 0.00 N ATOM 332 CA THR A 20 5.773 0.545 -0.632 1.00 0.00 C ATOM 333 C THR A 20 5.031 -0.600 0.056 1.00 0.00 C ATOM 334 O THR A 20 5.602 -1.625 0.371 1.00 0.00 O ATOM 335 CB THR A 20 6.063 1.674 0.374 1.00 0.00 C ATOM 336 OG1 THR A 20 6.729 2.648 -0.416 1.00 0.00 O ATOM 337 CG2 THR A 20 7.126 1.252 1.405 1.00 0.00 C ATOM 0 H THR A 20 4.929 2.126 -1.796 1.00 0.00 H new ATOM 0 HA THR A 20 6.708 0.144 -1.023 1.00 0.00 H new ATOM 0 HB THR A 20 5.148 1.977 0.883 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.075 3.288 -0.767 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.306 2.073 2.099 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.772 0.381 1.957 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.054 1.003 0.890 1.00 0.00 H new ATOM 345 N HIS A 21 3.764 -0.361 0.259 1.00 0.00 N ATOM 346 CA HIS A 21 2.899 -1.375 0.915 1.00 0.00 C ATOM 347 C HIS A 21 2.825 -2.681 0.086 1.00 0.00 C ATOM 348 O HIS A 21 3.268 -3.715 0.538 1.00 0.00 O ATOM 349 CB HIS A 21 1.487 -0.762 1.098 1.00 0.00 C ATOM 350 CG HIS A 21 0.543 -1.886 1.485 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.348 -2.332 2.680 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.257 -2.666 0.676 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.498 -3.309 2.638 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.893 -3.546 1.412 1.00 0.00 N ATOM 0 H HIS A 21 3.289 0.502 -0.005 1.00 0.00 H new ATOM 0 HA HIS A 21 3.323 -1.640 1.883 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.501 0.008 1.869 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.155 -0.284 0.176 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.791 -1.971 3.525 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.346 -2.568 -0.396 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.836 -3.859 3.504 1.00 0.00 H new ATOM 362 N THR A 22 2.281 -2.593 -1.102 1.00 0.00 N ATOM 363 CA THR A 22 2.132 -3.769 -2.004 1.00 0.00 C ATOM 364 C THR A 22 3.424 -4.542 -2.195 1.00 0.00 C ATOM 365 O THR A 22 3.414 -5.756 -2.199 1.00 0.00 O ATOM 366 CB THR A 22 1.587 -3.278 -3.357 1.00 0.00 C ATOM 367 OG1 THR A 22 2.112 -1.981 -3.595 1.00 0.00 O ATOM 368 CG2 THR A 22 0.064 -3.154 -3.295 1.00 0.00 C ATOM 0 H THR A 22 1.923 -1.722 -1.494 1.00 0.00 H new ATOM 0 HA THR A 22 1.436 -4.467 -1.539 1.00 0.00 H new ATOM 0 HB THR A 22 1.870 -3.982 -4.140 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.533 -1.311 -3.175 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.312 -2.806 -4.257 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.371 -4.127 -3.066 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.212 -2.441 -2.518 1.00 0.00 H new ATOM 376 N ARG A 23 4.481 -3.792 -2.364 1.00 0.00 N ATOM 377 CA ARG A 23 5.862 -4.321 -2.559 1.00 0.00 C ATOM 378 C ARG A 23 6.127 -5.623 -1.769 1.00 0.00 C ATOM 379 O ARG A 23 6.886 -6.470 -2.201 1.00 0.00 O ATOM 380 CB ARG A 23 6.851 -3.222 -2.119 1.00 0.00 C ATOM 381 CG ARG A 23 8.271 -3.507 -2.656 1.00 0.00 C ATOM 382 CD ARG A 23 9.251 -2.430 -2.139 1.00 0.00 C ATOM 383 NE ARG A 23 8.751 -1.080 -2.552 1.00 0.00 N ATOM 384 CZ ARG A 23 9.446 -0.326 -3.364 1.00 0.00 C ATOM 385 NH1 ARG A 23 10.661 0.019 -3.041 1.00 0.00 N ATOM 386 NH2 ARG A 23 8.891 0.060 -4.478 1.00 0.00 N ATOM 0 H ARG A 23 4.436 -2.773 -2.375 1.00 0.00 H new ATOM 0 HA ARG A 23 5.991 -4.576 -3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.509 -2.253 -2.483 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.875 -3.164 -1.031 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.600 -4.495 -2.335 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.264 -3.512 -3.746 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.333 -2.485 -1.054 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.248 -2.603 -2.544 1.00 0.00 H new ATOM 0 HE ARG A 23 7.856 -0.744 -2.195 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.064 -0.299 -2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.208 0.607 -3.670 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.937 -0.226 -4.699 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.410 0.648 -5.129 1.00 0.00 H new ATOM 400 N THR A 24 5.473 -5.727 -0.634 1.00 0.00 N ATOM 401 CA THR A 24 5.622 -6.917 0.249 1.00 0.00 C ATOM 402 C THR A 24 4.799 -8.104 -0.269 1.00 0.00 C ATOM 403 O THR A 24 5.333 -9.193 -0.344 1.00 0.00 O ATOM 404 CB THR A 24 5.179 -6.493 1.693 1.00 0.00 C ATOM 405 OG1 THR A 24 5.623 -7.563 2.516 1.00 0.00 O ATOM 406 CG2 THR A 24 3.639 -6.500 1.927 1.00 0.00 C ATOM 0 H THR A 24 4.830 -5.018 -0.281 1.00 0.00 H new ATOM 0 HA THR A 24 6.660 -7.251 0.260 1.00 0.00 H new ATOM 0 HB THR A 24 5.563 -5.490 1.879 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.386 -7.378 3.449 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.425 -6.194 2.951 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.163 -5.806 1.234 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.250 -7.504 1.760 1.00 0.00 H new ATOM 414 N HIS A 25 3.548 -7.889 -0.607 1.00 0.00 N ATOM 415 CA HIS A 25 2.720 -9.023 -1.118 1.00 0.00 C ATOM 416 C HIS A 25 2.079 -8.771 -2.487 1.00 0.00 C ATOM 417 O HIS A 25 0.931 -9.085 -2.730 1.00 0.00 O ATOM 418 CB HIS A 25 1.669 -9.329 -0.023 1.00 0.00 C ATOM 419 CG HIS A 25 0.606 -8.278 0.340 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.143 -8.473 1.376 1.00 0.00 N ATOM 421 CD2 HIS A 25 0.160 -7.062 -0.180 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.977 -7.500 1.519 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.823 -6.611 0.580 1.00 0.00 N ATOM 0 H HIS A 25 3.072 -6.989 -0.551 1.00 0.00 H new ATOM 0 HA HIS A 25 3.364 -9.883 -1.303 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.141 -10.233 -0.325 1.00 0.00 H new ATOM 0 HB3 HIS A 25 2.213 -9.568 0.891 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -0.083 -9.283 1.993 1.00 0.00 H new ATOM 0 HD2 HIS A 25 0.553 -6.571 -1.058 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.707 -7.431 2.312 1.00 0.00 H new