USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=16 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 13 SER OG : rot 115:sc= 0.545 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -3.08! C(o=-2.5!,f=-7!) USER MOD Set 2.1: A 5 CYS SG : rot 161:sc= -0.524 USER MOD Set 2.2: A 8 CYS SG : rot -54:sc= -0.985 USER MOD Set 2.3: A 21 HIS : no HE2:sc= -3.57! C(o=-7.5!,f=-8.4!) USER MOD Set 2.4: A 25 HIS : no HE2:sc= -2.45 X(o=-7.5,f=-7.5) USER MOD Set 3.1: A 4 GLN :FLIP amide:sc= -2.93 F(o=-4.6!,f=-3.6) USER MOD Set 3.2: A 11 LYS NZ :NH3+ -128:sc= -0.712 (180deg=-0.451) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= -0.123 (180deg=-0.84) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN :FLIP amide:sc= -0.414 F(o=-1.4,f=-0.41) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0785 USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -1.03 (180deg=-1.43) USER MOD Single : A 20 THR OG1 : rot 88:sc= 0.503 USER MOD Single : A 22 THR OG1 : rot -22:sc= 0.671 USER MOD Single : A 24 THR OG1 : rot -99:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.575 9.145 -1.395 1.00 0.00 N ATOM 26 CA PRO A 2 -7.094 7.799 -1.005 1.00 0.00 C ATOM 27 C PRO A 2 -6.734 6.931 -2.227 1.00 0.00 C ATOM 28 O PRO A 2 -7.078 7.238 -3.352 1.00 0.00 O ATOM 29 CB PRO A 2 -8.253 7.261 -0.198 1.00 0.00 C ATOM 30 CG PRO A 2 -9.475 7.739 -1.048 1.00 0.00 C ATOM 31 CD PRO A 2 -9.054 9.136 -1.615 1.00 0.00 C ATOM 0 HA PRO A 2 -6.163 7.811 -0.439 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.218 6.176 -0.104 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.273 7.668 0.813 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.695 7.037 -1.852 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.374 7.816 -0.437 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.307 9.238 -2.670 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.547 9.953 -1.088 1.00 0.00 H new ATOM 39 N PHE A 3 -6.037 5.866 -1.927 1.00 0.00 N ATOM 40 CA PHE A 3 -5.580 4.872 -2.951 1.00 0.00 C ATOM 41 C PHE A 3 -6.050 3.494 -2.475 1.00 0.00 C ATOM 42 O PHE A 3 -6.387 3.357 -1.318 1.00 0.00 O ATOM 43 CB PHE A 3 -4.046 4.936 -3.043 1.00 0.00 C ATOM 44 CG PHE A 3 -3.640 6.177 -3.852 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.675 7.440 -3.290 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.240 6.034 -5.167 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.312 8.543 -4.033 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.877 7.136 -5.910 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.913 8.392 -5.344 1.00 0.00 C ATOM 0 H PHE A 3 -5.754 5.634 -0.975 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.988 5.078 -3.940 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.611 4.980 -2.044 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.660 4.035 -3.519 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.988 7.563 -2.264 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.212 5.052 -5.615 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.340 9.526 -3.588 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.564 7.015 -6.937 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.629 9.256 -5.926 1.00 0.00 H new ATOM 59 N GLN A 4 -6.061 2.523 -3.356 1.00 0.00 N ATOM 60 CA GLN A 4 -6.512 1.138 -2.979 1.00 0.00 C ATOM 61 C GLN A 4 -5.536 0.056 -3.487 1.00 0.00 C ATOM 62 O GLN A 4 -4.907 0.245 -4.511 1.00 0.00 O ATOM 63 CB GLN A 4 -7.918 0.953 -3.596 1.00 0.00 C ATOM 64 CG GLN A 4 -8.589 -0.393 -3.245 1.00 0.00 C ATOM 65 CD GLN A 4 -8.970 -0.440 -1.765 1.00 0.00 C ATOM 66 OE1 GLN A 4 -8.429 -1.348 -1.009 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.763 0.342 -1.283 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.775 2.628 -4.329 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.538 1.028 -1.895 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.561 1.766 -3.259 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.841 1.036 -4.680 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.479 -0.532 -3.859 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.911 -1.214 -3.477 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.193 1.058 -1.868 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -10.000 0.283 -0.293 1.00 0.00 H new ATOM 76 N CYS A 5 -5.437 -1.039 -2.767 1.00 0.00 N ATOM 77 CA CYS A 5 -4.524 -2.153 -3.186 1.00 0.00 C ATOM 78 C CYS A 5 -5.383 -3.223 -3.878 1.00 0.00 C ATOM 79 O CYS A 5 -6.478 -3.507 -3.432 1.00 0.00 O ATOM 80 CB CYS A 5 -3.854 -2.748 -1.944 1.00 0.00 C ATOM 81 SG CYS A 5 -2.781 -4.185 -2.196 1.00 0.00 S ATOM 0 H CYS A 5 -5.952 -1.209 -1.903 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.751 -1.791 -3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.264 -1.964 -1.469 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.636 -3.029 -1.239 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.997 -4.327 -1.169 1.00 0.00 H new ATOM 86 N LYS A 6 -4.849 -3.778 -4.941 1.00 0.00 N ATOM 87 CA LYS A 6 -5.571 -4.837 -5.716 1.00 0.00 C ATOM 88 C LYS A 6 -4.929 -6.199 -5.443 1.00 0.00 C ATOM 89 O LYS A 6 -4.748 -7.022 -6.320 1.00 0.00 O ATOM 90 CB LYS A 6 -5.496 -4.504 -7.224 1.00 0.00 C ATOM 91 CG LYS A 6 -6.486 -3.379 -7.545 1.00 0.00 C ATOM 92 CD LYS A 6 -6.461 -3.123 -9.068 1.00 0.00 C ATOM 93 CE LYS A 6 -7.662 -2.248 -9.451 1.00 0.00 C ATOM 94 NZ LYS A 6 -8.932 -2.989 -9.194 1.00 0.00 N ATOM 0 H LYS A 6 -3.929 -3.538 -5.309 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.616 -4.873 -5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.484 -4.200 -7.491 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.730 -5.389 -7.816 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.490 -3.655 -7.224 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.217 -2.472 -7.004 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.531 -2.630 -9.351 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.497 -4.069 -9.609 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.648 -1.323 -8.875 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.600 -1.970 -10.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.669 -2.651 -9.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.777 -4.006 -9.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.236 -2.827 -8.213 1.00 0.00 H new ATOM 108 N THR A 7 -4.606 -6.370 -4.189 1.00 0.00 N ATOM 109 CA THR A 7 -3.972 -7.627 -3.714 1.00 0.00 C ATOM 110 C THR A 7 -4.645 -8.044 -2.412 1.00 0.00 C ATOM 111 O THR A 7 -4.864 -9.222 -2.204 1.00 0.00 O ATOM 112 CB THR A 7 -2.475 -7.388 -3.494 1.00 0.00 C ATOM 113 OG1 THR A 7 -1.992 -6.911 -4.743 1.00 0.00 O ATOM 114 CG2 THR A 7 -1.739 -8.727 -3.311 1.00 0.00 C ATOM 0 H THR A 7 -4.760 -5.673 -3.460 1.00 0.00 H new ATOM 0 HA THR A 7 -4.091 -8.420 -4.452 1.00 0.00 H new ATOM 0 HB THR A 7 -2.324 -6.732 -2.636 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.031 -6.733 -4.676 1.00 0.00 H new ATOM 0 HG21 THR A 7 -0.676 -8.540 -3.156 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.146 -9.250 -2.446 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.873 -9.341 -4.202 1.00 0.00 H new ATOM 122 N CYS A 8 -4.956 -7.078 -1.571 1.00 0.00 N ATOM 123 CA CYS A 8 -5.617 -7.426 -0.273 1.00 0.00 C ATOM 124 C CYS A 8 -6.936 -6.669 -0.173 1.00 0.00 C ATOM 125 O CYS A 8 -7.934 -7.225 0.241 1.00 0.00 O ATOM 126 CB CYS A 8 -4.677 -7.049 0.896 1.00 0.00 C ATOM 127 SG CYS A 8 -4.172 -5.322 1.084 1.00 0.00 S ATOM 0 H CYS A 8 -4.784 -6.085 -1.726 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.819 -8.496 -0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.164 -7.354 1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.772 -7.649 0.799 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.661 -4.895 -0.032 1.00 0.00 H new ATOM 132 N GLN A 9 -6.838 -5.421 -0.561 1.00 0.00 N ATOM 133 CA GLN A 9 -7.932 -4.395 -0.598 1.00 0.00 C ATOM 134 C GLN A 9 -7.809 -3.495 0.629 1.00 0.00 C ATOM 135 O GLN A 9 -8.702 -3.378 1.447 1.00 0.00 O ATOM 136 CB GLN A 9 -9.363 -5.027 -0.604 1.00 0.00 C ATOM 137 CG GLN A 9 -9.600 -5.885 -1.872 1.00 0.00 C ATOM 138 CD GLN A 9 -9.382 -5.058 -3.153 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.542 -5.491 -4.054 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -9.971 -4.015 -3.347 1.00 0.00 N flip ATOM 0 H GLN A 9 -5.950 -5.039 -0.886 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.814 -3.835 -1.525 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.492 -5.645 0.284 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.111 -4.236 -0.554 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -8.923 -6.739 -1.868 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -10.615 -6.282 -1.861 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -10.630 -3.665 -2.652 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -9.807 -3.489 -4.205 1.00 0.00 H new ATOM 149 N ARG A 10 -6.663 -2.876 0.697 1.00 0.00 N ATOM 150 CA ARG A 10 -6.344 -1.943 1.818 1.00 0.00 C ATOM 151 C ARG A 10 -6.190 -0.582 1.141 1.00 0.00 C ATOM 152 O ARG A 10 -5.915 -0.542 -0.041 1.00 0.00 O ATOM 153 CB ARG A 10 -5.027 -2.391 2.479 1.00 0.00 C ATOM 154 CG ARG A 10 -4.782 -1.560 3.757 1.00 0.00 C ATOM 155 CD ARG A 10 -3.420 -1.916 4.371 1.00 0.00 C ATOM 156 NE ARG A 10 -3.243 -1.065 5.584 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.270 -0.196 5.643 1.00 0.00 C ATOM 158 NH1 ARG A 10 -2.386 0.950 5.029 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.199 -0.508 6.320 1.00 0.00 N ATOM 0 H ARG A 10 -5.918 -2.979 0.008 1.00 0.00 H new ATOM 0 HA ARG A 10 -7.103 -1.917 2.600 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.074 -3.452 2.726 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.197 -2.262 1.784 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.815 -0.497 3.519 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.575 -1.750 4.480 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.382 -2.973 4.634 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.617 -1.737 3.656 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.885 -1.163 6.371 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.235 1.164 4.505 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.628 1.631 5.073 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.136 -1.413 6.787 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.424 0.153 6.382 1.00 0.00 H new ATOM 173 N LYS A 11 -6.363 0.483 1.882 1.00 0.00 N ATOM 174 CA LYS A 11 -6.220 1.832 1.255 1.00 0.00 C ATOM 175 C LYS A 11 -4.998 2.569 1.806 1.00 0.00 C ATOM 176 O LYS A 11 -4.438 2.208 2.825 1.00 0.00 O ATOM 177 CB LYS A 11 -7.460 2.722 1.537 1.00 0.00 C ATOM 178 CG LYS A 11 -8.720 2.233 0.811 1.00 0.00 C ATOM 179 CD LYS A 11 -9.864 3.253 1.081 1.00 0.00 C ATOM 180 CE LYS A 11 -11.163 2.780 0.412 1.00 0.00 C ATOM 181 NZ LYS A 11 -11.597 1.490 1.021 1.00 0.00 N ATOM 0 H LYS A 11 -6.593 0.479 2.876 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.113 1.662 0.184 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.650 2.743 2.610 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.244 3.746 1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.533 2.147 -0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.003 1.242 1.166 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.018 3.363 2.155 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.585 4.234 0.697 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.942 3.532 0.535 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.007 2.654 -0.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.765 0.791 0.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.854 1.140 1.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.475 1.638 1.559 1.00 0.00 H new ATOM 195 N PHE A 12 -4.652 3.592 1.067 1.00 0.00 N ATOM 196 CA PHE A 12 -3.488 4.481 1.382 1.00 0.00 C ATOM 197 C PHE A 12 -3.862 5.939 1.110 1.00 0.00 C ATOM 198 O PHE A 12 -5.000 6.231 0.804 1.00 0.00 O ATOM 199 CB PHE A 12 -2.303 4.012 0.503 1.00 0.00 C ATOM 200 CG PHE A 12 -2.047 2.570 0.924 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.251 2.310 2.018 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.652 1.529 0.245 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.068 1.008 2.433 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.473 0.233 0.656 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.681 -0.022 1.750 1.00 0.00 C ATOM 0 H PHE A 12 -5.152 3.860 0.219 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.206 4.418 2.433 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.548 4.076 -0.557 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.422 4.633 0.664 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.773 3.121 2.547 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.270 1.738 -0.616 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.447 0.795 3.290 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.949 -0.578 0.126 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.537 -1.041 2.079 1.00 0.00 H new ATOM 215 N SER A 13 -2.884 6.798 1.228 1.00 0.00 N ATOM 216 CA SER A 13 -3.087 8.261 0.996 1.00 0.00 C ATOM 217 C SER A 13 -2.449 8.680 -0.338 1.00 0.00 C ATOM 218 O SER A 13 -2.974 9.534 -1.026 1.00 0.00 O ATOM 219 CB SER A 13 -2.456 9.025 2.171 1.00 0.00 C ATOM 220 OG SER A 13 -1.090 8.638 2.194 1.00 0.00 O ATOM 0 H SER A 13 -1.930 6.541 1.482 1.00 0.00 H new ATOM 0 HA SER A 13 -4.151 8.492 0.939 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.555 10.102 2.036 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.949 8.775 3.110 1.00 0.00 H new ATOM 0 HG SER A 13 -0.527 9.415 1.995 1.00 0.00 H new ATOM 226 N ARG A 14 -1.333 8.069 -0.658 1.00 0.00 N ATOM 227 CA ARG A 14 -0.598 8.370 -1.932 1.00 0.00 C ATOM 228 C ARG A 14 -0.432 7.122 -2.815 1.00 0.00 C ATOM 229 O ARG A 14 -0.860 6.038 -2.468 1.00 0.00 O ATOM 230 CB ARG A 14 0.787 8.939 -1.585 1.00 0.00 C ATOM 231 CG ARG A 14 0.668 10.419 -1.217 1.00 0.00 C ATOM 232 CD ARG A 14 2.044 10.953 -0.792 1.00 0.00 C ATOM 233 NE ARG A 14 1.984 12.441 -0.898 1.00 0.00 N ATOM 234 CZ ARG A 14 1.996 13.183 0.175 1.00 0.00 C ATOM 235 NH1 ARG A 14 0.899 13.275 0.876 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.092 13.806 0.512 1.00 0.00 N ATOM 0 H ARG A 14 -0.890 7.358 -0.077 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.185 9.095 -2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.220 8.383 -0.753 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.461 8.820 -2.433 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.292 10.987 -2.068 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.050 10.547 -0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.278 10.648 0.228 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.829 10.552 -1.433 1.00 0.00 H new ATOM 0 HE ARG A 14 1.933 12.881 -1.817 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.061 12.774 0.580 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.879 13.848 1.720 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.930 13.711 -0.062 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.111 14.388 1.349 1.00 0.00 H new ATOM 250 N SER A 15 0.210 7.333 -3.938 1.00 0.00 N ATOM 251 CA SER A 15 0.467 6.239 -4.927 1.00 0.00 C ATOM 252 C SER A 15 1.811 5.601 -4.582 1.00 0.00 C ATOM 253 O SER A 15 1.962 4.399 -4.645 1.00 0.00 O ATOM 254 CB SER A 15 0.503 6.837 -6.350 1.00 0.00 C ATOM 255 OG SER A 15 1.507 7.848 -6.346 1.00 0.00 O ATOM 0 H SER A 15 0.576 8.243 -4.218 1.00 0.00 H new ATOM 0 HA SER A 15 -0.320 5.486 -4.889 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.732 6.067 -7.087 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.467 7.256 -6.618 1.00 0.00 H new ATOM 0 HG SER A 15 1.565 8.255 -7.236 1.00 0.00 H new ATOM 261 N ASP A 16 2.751 6.433 -4.218 1.00 0.00 N ATOM 262 CA ASP A 16 4.114 5.954 -3.847 1.00 0.00 C ATOM 263 C ASP A 16 3.910 5.172 -2.550 1.00 0.00 C ATOM 264 O ASP A 16 4.591 4.200 -2.289 1.00 0.00 O ATOM 265 CB ASP A 16 5.065 7.172 -3.643 1.00 0.00 C ATOM 266 CG ASP A 16 4.352 8.343 -2.938 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.601 9.012 -3.633 1.00 0.00 O ATOM 268 OD2 ASP A 16 4.589 8.504 -1.754 1.00 0.00 O ATOM 0 H ASP A 16 2.628 7.444 -4.161 1.00 0.00 H new ATOM 0 HA ASP A 16 4.574 5.333 -4.616 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.929 6.864 -3.053 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.442 7.505 -4.610 1.00 0.00 H new ATOM 273 N HIS A 17 2.959 5.625 -1.764 1.00 0.00 N ATOM 274 CA HIS A 17 2.672 4.926 -0.482 1.00 0.00 C ATOM 275 C HIS A 17 2.116 3.553 -0.886 1.00 0.00 C ATOM 276 O HIS A 17 2.657 2.541 -0.484 1.00 0.00 O ATOM 277 CB HIS A 17 1.633 5.751 0.337 1.00 0.00 C ATOM 278 CG HIS A 17 2.308 7.019 0.911 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.712 7.942 1.595 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.623 7.462 0.855 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.558 8.864 1.933 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.761 8.605 1.493 1.00 0.00 N ATOM 0 H HIS A 17 2.378 6.441 -1.958 1.00 0.00 H new ATOM 0 HA HIS A 17 3.553 4.816 0.150 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.794 6.031 -0.300 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.230 5.144 1.147 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.720 7.944 1.834 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.425 6.939 0.355 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.300 9.741 2.509 1.00 0.00 H new ATOM 290 N LEU A 18 1.058 3.546 -1.667 1.00 0.00 N ATOM 291 CA LEU A 18 0.450 2.252 -2.125 1.00 0.00 C ATOM 292 C LEU A 18 1.575 1.313 -2.606 1.00 0.00 C ATOM 293 O LEU A 18 1.690 0.208 -2.128 1.00 0.00 O ATOM 294 CB LEU A 18 -0.545 2.544 -3.276 1.00 0.00 C ATOM 295 CG LEU A 18 -1.154 1.225 -3.844 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.073 0.566 -2.811 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.967 1.546 -5.113 1.00 0.00 C ATOM 0 H LEU A 18 0.588 4.385 -2.008 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.087 1.771 -1.307 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.345 3.190 -2.914 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.035 3.085 -4.073 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.342 0.538 -4.081 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.488 -0.352 -3.226 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.502 0.332 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.884 1.249 -2.558 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.395 0.627 -5.513 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.769 2.241 -4.865 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.313 1.997 -5.859 1.00 0.00 H new ATOM 309 N LYS A 19 2.371 1.770 -3.541 1.00 0.00 N ATOM 310 CA LYS A 19 3.508 0.957 -4.086 1.00 0.00 C ATOM 311 C LYS A 19 4.319 0.310 -2.944 1.00 0.00 C ATOM 312 O LYS A 19 4.432 -0.898 -2.886 1.00 0.00 O ATOM 313 CB LYS A 19 4.388 1.902 -4.941 1.00 0.00 C ATOM 314 CG LYS A 19 5.612 1.151 -5.514 1.00 0.00 C ATOM 315 CD LYS A 19 6.419 2.110 -6.421 1.00 0.00 C ATOM 316 CE LYS A 19 7.651 1.386 -6.994 1.00 0.00 C ATOM 317 NZ LYS A 19 8.546 0.927 -5.890 1.00 0.00 N ATOM 0 H LYS A 19 2.279 2.695 -3.961 1.00 0.00 H new ATOM 0 HA LYS A 19 3.133 0.139 -4.701 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.796 2.316 -5.757 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.724 2.742 -4.333 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.241 0.784 -4.703 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.286 0.281 -6.084 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.789 2.470 -7.234 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.734 2.984 -5.850 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.333 0.532 -7.592 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.197 2.055 -7.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.459 0.626 -6.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.699 1.708 -5.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.103 0.127 -5.394 1.00 0.00 H new ATOM 331 N THR A 20 4.865 1.122 -2.069 1.00 0.00 N ATOM 332 CA THR A 20 5.665 0.578 -0.919 1.00 0.00 C ATOM 333 C THR A 20 4.907 -0.603 -0.289 1.00 0.00 C ATOM 334 O THR A 20 5.478 -1.636 0.006 1.00 0.00 O ATOM 335 CB THR A 20 5.879 1.705 0.115 1.00 0.00 C ATOM 336 OG1 THR A 20 6.515 2.730 -0.635 1.00 0.00 O ATOM 337 CG2 THR A 20 6.961 1.317 1.146 1.00 0.00 C ATOM 0 H THR A 20 4.792 2.139 -2.100 1.00 0.00 H new ATOM 0 HA THR A 20 6.636 0.223 -1.263 1.00 0.00 H new ATOM 0 HB THR A 20 4.938 1.947 0.609 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.835 3.300 -1.051 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.090 2.129 1.861 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.654 0.414 1.674 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.904 1.133 0.632 1.00 0.00 H new ATOM 345 N HIS A 21 3.628 -0.387 -0.115 1.00 0.00 N ATOM 346 CA HIS A 21 2.747 -1.436 0.480 1.00 0.00 C ATOM 347 C HIS A 21 2.548 -2.697 -0.407 1.00 0.00 C ATOM 348 O HIS A 21 2.757 -3.792 0.066 1.00 0.00 O ATOM 349 CB HIS A 21 1.355 -0.823 0.785 1.00 0.00 C ATOM 350 CG HIS A 21 0.403 -1.993 1.042 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.306 -2.644 2.152 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.493 -2.607 0.186 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.565 -3.590 2.020 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.080 -3.601 0.815 1.00 0.00 N ATOM 0 H HIS A 21 3.152 0.481 -0.363 1.00 0.00 H new ATOM 0 HA HIS A 21 3.256 -1.771 1.384 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.404 -0.166 1.654 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.007 -0.218 -0.052 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.834 -2.443 3.001 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.681 -2.316 -0.837 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.834 -4.283 2.803 1.00 0.00 H new ATOM 362 N THR A 22 2.147 -2.544 -1.643 1.00 0.00 N ATOM 363 CA THR A 22 1.925 -3.699 -2.552 1.00 0.00 C ATOM 364 C THR A 22 3.127 -4.630 -2.511 1.00 0.00 C ATOM 365 O THR A 22 2.990 -5.837 -2.510 1.00 0.00 O ATOM 366 CB THR A 22 1.674 -3.137 -3.964 1.00 0.00 C ATOM 367 OG1 THR A 22 2.767 -2.300 -4.301 1.00 0.00 O ATOM 368 CG2 THR A 22 0.425 -2.240 -4.000 1.00 0.00 C ATOM 0 H THR A 22 1.960 -1.636 -2.068 1.00 0.00 H new ATOM 0 HA THR A 22 1.062 -4.288 -2.243 1.00 0.00 H new ATOM 0 HB THR A 22 1.547 -3.978 -4.646 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.212 -1.997 -3.482 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.278 -1.861 -5.011 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.448 -2.819 -3.700 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.558 -1.403 -3.315 1.00 0.00 H new ATOM 376 N ARG A 23 4.293 -4.041 -2.464 1.00 0.00 N ATOM 377 CA ARG A 23 5.526 -4.875 -2.420 1.00 0.00 C ATOM 378 C ARG A 23 5.724 -5.668 -1.103 1.00 0.00 C ATOM 379 O ARG A 23 6.829 -6.085 -0.813 1.00 0.00 O ATOM 380 CB ARG A 23 6.725 -3.932 -2.688 1.00 0.00 C ATOM 381 CG ARG A 23 6.646 -3.456 -4.157 1.00 0.00 C ATOM 382 CD ARG A 23 7.837 -2.547 -4.484 1.00 0.00 C ATOM 383 NE ARG A 23 7.729 -2.165 -5.926 1.00 0.00 N ATOM 384 CZ ARG A 23 8.647 -2.528 -6.784 1.00 0.00 C ATOM 385 NH1 ARG A 23 8.995 -3.783 -6.864 1.00 0.00 N ATOM 386 NH2 ARG A 23 9.195 -1.620 -7.544 1.00 0.00 N ATOM 0 H ARG A 23 4.443 -3.032 -2.454 1.00 0.00 H new ATOM 0 HA ARG A 23 5.439 -5.649 -3.182 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.697 -3.079 -2.010 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.666 -4.452 -2.507 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.642 -4.317 -4.826 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.712 -2.918 -4.323 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.827 -1.660 -3.851 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.777 -3.064 -4.294 1.00 0.00 H new ATOM 0 HE ARG A 23 6.931 -1.615 -6.244 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.552 -4.475 -6.259 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.710 -4.072 -7.531 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.906 -0.645 -7.463 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.913 -1.885 -8.219 1.00 0.00 H new ATOM 400 N THR A 24 4.661 -5.861 -0.350 1.00 0.00 N ATOM 401 CA THR A 24 4.731 -6.630 0.939 1.00 0.00 C ATOM 402 C THR A 24 4.025 -7.971 0.700 1.00 0.00 C ATOM 403 O THR A 24 4.016 -8.869 1.521 1.00 0.00 O ATOM 404 CB THR A 24 4.005 -5.902 2.103 1.00 0.00 C ATOM 405 OG1 THR A 24 2.657 -5.728 1.690 1.00 0.00 O ATOM 406 CG2 THR A 24 4.577 -4.501 2.357 1.00 0.00 C ATOM 0 H THR A 24 3.731 -5.511 -0.580 1.00 0.00 H new ATOM 0 HA THR A 24 5.777 -6.744 1.223 1.00 0.00 H new ATOM 0 HB THR A 24 4.118 -6.492 3.013 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.533 -4.816 1.352 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.038 -4.031 3.180 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.633 -4.580 2.614 1.00 0.00 H new ATOM 0 HG23 THR A 24 4.467 -3.895 1.458 1.00 0.00 H new ATOM 414 N HIS A 25 3.441 -8.032 -0.462 1.00 0.00 N ATOM 415 CA HIS A 25 2.701 -9.209 -0.965 1.00 0.00 C ATOM 416 C HIS A 25 3.780 -9.836 -1.877 1.00 0.00 C ATOM 417 O HIS A 25 3.936 -11.038 -1.940 1.00 0.00 O ATOM 418 CB HIS A 25 1.489 -8.747 -1.791 1.00 0.00 C ATOM 419 CG HIS A 25 0.442 -8.015 -0.943 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.038 -8.421 0.188 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.219 -6.822 -1.183 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.917 -7.572 0.622 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.059 -6.563 -0.201 1.00 0.00 N ATOM 0 H HIS A 25 3.453 -7.255 -1.123 1.00 0.00 H new ATOM 0 HA HIS A 25 2.303 -9.879 -0.202 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.829 -8.088 -2.590 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.026 -9.612 -2.266 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.234 -9.280 0.666 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.068 -6.195 -2.049 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.464 -7.683 1.547 1.00 0.00 H new