USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=14 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 180:sc= -0.109 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -2.61! X(o=-2.7!,f=-3.1) USER MOD Set 2.1: A 4 GLN :FLIP amide:sc= -4.14 F(o=-7.9!,f=-5.7) USER MOD Set 2.2: A 11 LYS NZ :NH3+ 180:sc= -1.54 (180deg=-0.536) USER MOD Set 3.1: A 5 CYS SG : rot 161:sc= -0.482 USER MOD Set 3.2: A 8 CYS SG : rot -48:sc= -1.49! USER MOD Set 3.3: A 21 HIS : no HE2:sc= -1.98 K(o=-7,f=-7.5) USER MOD Set 3.4: A 25 HIS : no HE2:sc= -3.05! C(o=-7!,f=-8.1!) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= -0.0215 (180deg=-0.297) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -2 X(o=-2,f=-1.7) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -111:sc= -2.01 (180deg=-4.77!) USER MOD Single : A 20 THR OG1 : rot 156:sc= 1.25 USER MOD Single : A 22 THR OG1 : rot -88:sc= 0.425 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -8.239 8.321 -3.325 1.00 0.00 N ATOM 26 CA PRO A 2 -7.581 7.210 -2.583 1.00 0.00 C ATOM 27 C PRO A 2 -6.922 6.251 -3.570 1.00 0.00 C ATOM 28 O PRO A 2 -7.250 6.204 -4.740 1.00 0.00 O ATOM 29 CB PRO A 2 -8.713 6.559 -1.782 1.00 0.00 C ATOM 30 CG PRO A 2 -9.779 7.689 -1.692 1.00 0.00 C ATOM 31 CD PRO A 2 -9.707 8.335 -3.086 1.00 0.00 C ATOM 0 HA PRO A 2 -6.782 7.538 -1.919 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.105 5.675 -2.284 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.377 6.242 -0.795 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.772 7.293 -1.480 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.546 8.403 -0.902 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.253 7.762 -3.835 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.117 9.345 -3.095 1.00 0.00 H new ATOM 39 N PHE A 3 -6.000 5.519 -3.019 1.00 0.00 N ATOM 40 CA PHE A 3 -5.224 4.504 -3.789 1.00 0.00 C ATOM 41 C PHE A 3 -5.667 3.208 -3.134 1.00 0.00 C ATOM 42 O PHE A 3 -5.874 3.200 -1.940 1.00 0.00 O ATOM 43 CB PHE A 3 -3.739 4.792 -3.580 1.00 0.00 C ATOM 44 CG PHE A 3 -3.411 6.118 -4.276 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.020 6.129 -5.602 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.513 7.315 -3.592 1.00 0.00 C ATOM 47 CE1 PHE A 3 -2.738 7.321 -6.235 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.230 8.507 -4.224 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.841 8.510 -5.547 1.00 0.00 C ATOM 0 H PHE A 3 -5.742 5.582 -2.034 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.384 4.489 -4.867 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.509 4.853 -2.516 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.133 3.985 -3.992 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -2.935 5.199 -6.145 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.816 7.316 -2.556 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.436 7.323 -7.272 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.313 9.438 -3.683 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.617 9.443 -6.043 1.00 0.00 H new ATOM 59 N GLN A 4 -5.807 2.160 -3.897 1.00 0.00 N ATOM 60 CA GLN A 4 -6.250 0.861 -3.303 1.00 0.00 C ATOM 61 C GLN A 4 -5.313 -0.278 -3.696 1.00 0.00 C ATOM 62 O GLN A 4 -4.661 -0.199 -4.720 1.00 0.00 O ATOM 63 CB GLN A 4 -7.692 0.611 -3.809 1.00 0.00 C ATOM 64 CG GLN A 4 -8.336 -0.620 -3.154 1.00 0.00 C ATOM 65 CD GLN A 4 -8.558 -0.340 -1.666 1.00 0.00 C ATOM 66 OE1 GLN A 4 -7.813 -0.962 -0.804 1.00 0.00 O flip ATOM 67 NE2 GLN A 4 -9.400 0.440 -1.270 1.00 0.00 N flip ATOM 0 H GLN A 4 -5.635 2.143 -4.902 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.227 0.904 -2.214 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.304 1.490 -3.605 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.677 0.478 -4.891 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.285 -0.850 -3.639 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.694 -1.492 -3.280 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.991 0.935 -1.938 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -9.516 0.601 -0.269 1.00 0.00 H new ATOM 76 N CYS A 5 -5.276 -1.302 -2.876 1.00 0.00 N ATOM 77 CA CYS A 5 -4.403 -2.468 -3.178 1.00 0.00 C ATOM 78 C CYS A 5 -5.376 -3.508 -3.749 1.00 0.00 C ATOM 79 O CYS A 5 -6.454 -3.699 -3.222 1.00 0.00 O ATOM 80 CB CYS A 5 -3.739 -2.949 -1.871 1.00 0.00 C ATOM 81 SG CYS A 5 -2.935 -4.569 -1.938 1.00 0.00 S ATOM 0 H CYS A 5 -5.814 -1.375 -2.013 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.591 -2.257 -3.874 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.997 -2.209 -1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.498 -2.974 -1.089 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.091 -4.676 -0.955 1.00 0.00 H new ATOM 86 N LYS A 6 -4.971 -4.158 -4.810 1.00 0.00 N ATOM 87 CA LYS A 6 -5.845 -5.190 -5.455 1.00 0.00 C ATOM 88 C LYS A 6 -5.385 -6.578 -5.025 1.00 0.00 C ATOM 89 O LYS A 6 -5.322 -7.509 -5.804 1.00 0.00 O ATOM 90 CB LYS A 6 -5.742 -5.005 -6.995 1.00 0.00 C ATOM 91 CG LYS A 6 -6.655 -3.842 -7.481 1.00 0.00 C ATOM 92 CD LYS A 6 -8.159 -4.262 -7.472 1.00 0.00 C ATOM 93 CE LYS A 6 -8.432 -5.366 -8.527 1.00 0.00 C ATOM 94 NZ LYS A 6 -8.187 -4.839 -9.901 1.00 0.00 N ATOM 0 H LYS A 6 -4.067 -4.019 -5.262 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.886 -5.077 -5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -4.708 -4.800 -7.272 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.028 -5.930 -7.496 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.514 -2.973 -6.839 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.364 -3.545 -8.488 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.434 -4.624 -6.481 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.784 -3.394 -7.678 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.788 -6.225 -8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.461 -5.714 -8.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.636 -5.466 -10.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.590 -3.884 -9.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.163 -4.799 -10.080 1.00 0.00 H new ATOM 108 N THR A 7 -5.073 -6.646 -3.757 1.00 0.00 N ATOM 109 CA THR A 7 -4.606 -7.920 -3.155 1.00 0.00 C ATOM 110 C THR A 7 -5.288 -8.150 -1.810 1.00 0.00 C ATOM 111 O THR A 7 -5.796 -9.227 -1.561 1.00 0.00 O ATOM 112 CB THR A 7 -3.080 -7.869 -2.960 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.536 -7.558 -4.236 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.574 -9.299 -2.699 1.00 0.00 C ATOM 0 H THR A 7 -5.124 -5.860 -3.109 1.00 0.00 H new ATOM 0 HA THR A 7 -4.861 -8.742 -3.824 1.00 0.00 H new ATOM 0 HB THR A 7 -2.818 -7.175 -2.162 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.559 -7.510 -4.172 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.493 -9.283 -2.558 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.051 -9.696 -1.803 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.819 -9.933 -3.551 1.00 0.00 H new ATOM 122 N CYS A 8 -5.280 -7.129 -0.986 1.00 0.00 N ATOM 123 CA CYS A 8 -5.915 -7.247 0.364 1.00 0.00 C ATOM 124 C CYS A 8 -6.972 -6.162 0.540 1.00 0.00 C ATOM 125 O CYS A 8 -7.802 -6.252 1.421 1.00 0.00 O ATOM 126 CB CYS A 8 -4.825 -7.110 1.439 1.00 0.00 C ATOM 127 SG CYS A 8 -3.968 -5.519 1.557 1.00 0.00 S ATOM 0 H CYS A 8 -4.862 -6.221 -1.190 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.401 -8.218 0.460 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.278 -7.321 2.407 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.077 -7.883 1.261 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.586 -5.143 0.373 1.00 0.00 H new ATOM 132 N GLN A 9 -6.881 -5.172 -0.316 1.00 0.00 N ATOM 133 CA GLN A 9 -7.810 -4.008 -0.326 1.00 0.00 C ATOM 134 C GLN A 9 -7.564 -3.142 0.903 1.00 0.00 C ATOM 135 O GLN A 9 -8.380 -2.967 1.787 1.00 0.00 O ATOM 136 CB GLN A 9 -9.300 -4.493 -0.380 1.00 0.00 C ATOM 137 CG GLN A 9 -9.597 -5.067 -1.791 1.00 0.00 C ATOM 138 CD GLN A 9 -8.851 -6.389 -2.046 1.00 0.00 C ATOM 139 OE1 GLN A 9 -9.047 -7.372 -1.359 1.00 0.00 O ATOM 140 NE2 GLN A 9 -7.990 -6.454 -3.027 1.00 0.00 N ATOM 0 H GLN A 9 -6.164 -5.127 -1.040 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.621 -3.410 -1.218 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.475 -5.254 0.380 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -9.973 -3.664 -0.162 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.669 -5.230 -1.897 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.309 -4.337 -2.547 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.818 -5.635 -3.610 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.490 -7.324 -3.210 1.00 0.00 H new ATOM 149 N ARG A 10 -6.365 -2.631 0.858 1.00 0.00 N ATOM 150 CA ARG A 10 -5.816 -1.732 1.903 1.00 0.00 C ATOM 151 C ARG A 10 -5.632 -0.460 1.088 1.00 0.00 C ATOM 152 O ARG A 10 -4.902 -0.462 0.114 1.00 0.00 O ATOM 153 CB ARG A 10 -4.476 -2.304 2.408 1.00 0.00 C ATOM 154 CG ARG A 10 -3.989 -1.497 3.631 1.00 0.00 C ATOM 155 CD ARG A 10 -2.783 -2.229 4.251 1.00 0.00 C ATOM 156 NE ARG A 10 -2.462 -1.601 5.569 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.264 -1.139 5.810 1.00 0.00 C ATOM 158 NH1 ARG A 10 -0.791 -0.187 5.055 1.00 0.00 N ATOM 159 NH2 ARG A 10 -0.579 -1.641 6.801 1.00 0.00 N ATOM 0 H ARG A 10 -5.713 -2.814 0.095 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.424 -1.594 2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.597 -3.353 2.678 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.731 -2.263 1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.706 -0.488 3.331 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.790 -1.399 4.364 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.011 -3.287 4.383 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.922 -2.169 3.585 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.184 -1.533 6.286 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.354 0.185 4.291 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.142 0.186 5.229 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.980 -2.383 7.374 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.358 -1.291 7.002 1.00 0.00 H new ATOM 173 N LYS A 11 -6.297 0.587 1.501 1.00 0.00 N ATOM 174 CA LYS A 11 -6.171 1.863 0.748 1.00 0.00 C ATOM 175 C LYS A 11 -5.086 2.746 1.348 1.00 0.00 C ATOM 176 O LYS A 11 -4.628 2.522 2.452 1.00 0.00 O ATOM 177 CB LYS A 11 -7.536 2.626 0.749 1.00 0.00 C ATOM 178 CG LYS A 11 -8.096 3.021 2.153 1.00 0.00 C ATOM 179 CD LYS A 11 -8.547 1.821 3.038 1.00 0.00 C ATOM 180 CE LYS A 11 -9.368 0.774 2.242 1.00 0.00 C ATOM 181 NZ LYS A 11 -10.491 1.419 1.502 1.00 0.00 N ATOM 0 H LYS A 11 -6.912 0.612 2.314 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.892 1.624 -0.278 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.423 3.533 0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.277 2.006 0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.331 3.582 2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.944 3.691 2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.668 1.339 3.467 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.146 2.192 3.870 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.716 0.255 1.539 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.763 0.022 2.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -11.023 0.695 0.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.124 1.894 2.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.110 2.119 0.834 1.00 0.00 H new ATOM 195 N PHE A 12 -4.721 3.732 0.568 1.00 0.00 N ATOM 196 CA PHE A 12 -3.664 4.696 0.967 1.00 0.00 C ATOM 197 C PHE A 12 -4.102 6.118 0.614 1.00 0.00 C ATOM 198 O PHE A 12 -5.124 6.315 -0.016 1.00 0.00 O ATOM 199 CB PHE A 12 -2.382 4.254 0.221 1.00 0.00 C ATOM 200 CG PHE A 12 -2.022 2.831 0.696 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.279 2.680 1.850 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.450 1.693 0.014 1.00 0.00 C ATOM 203 CE1 PHE A 12 -0.966 1.425 2.319 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.132 0.435 0.491 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.396 0.307 1.640 1.00 0.00 C ATOM 0 H PHE A 12 -5.125 3.909 -0.352 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.478 4.701 2.041 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.545 4.266 -0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.564 4.944 0.428 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.941 3.553 2.388 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.032 1.794 -0.890 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.382 1.317 3.221 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.463 -0.445 -0.041 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.152 -0.676 2.015 1.00 0.00 H new ATOM 215 N SER A 13 -3.290 7.051 1.032 1.00 0.00 N ATOM 216 CA SER A 13 -3.549 8.501 0.785 1.00 0.00 C ATOM 217 C SER A 13 -2.751 8.917 -0.452 1.00 0.00 C ATOM 218 O SER A 13 -3.224 9.683 -1.267 1.00 0.00 O ATOM 219 CB SER A 13 -3.095 9.304 2.012 1.00 0.00 C ATOM 220 OG SER A 13 -1.734 8.941 2.214 1.00 0.00 O ATOM 0 H SER A 13 -2.432 6.863 1.550 1.00 0.00 H new ATOM 0 HA SER A 13 -4.610 8.689 0.618 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.195 10.376 1.840 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.700 9.063 2.886 1.00 0.00 H new ATOM 0 HG SER A 13 -1.378 9.424 2.989 1.00 0.00 H new ATOM 226 N ARG A 14 -1.558 8.382 -0.530 1.00 0.00 N ATOM 227 CA ARG A 14 -0.641 8.670 -1.671 1.00 0.00 C ATOM 228 C ARG A 14 -0.492 7.395 -2.503 1.00 0.00 C ATOM 229 O ARG A 14 -1.073 6.369 -2.208 1.00 0.00 O ATOM 230 CB ARG A 14 0.749 9.074 -1.157 1.00 0.00 C ATOM 231 CG ARG A 14 0.691 10.349 -0.321 1.00 0.00 C ATOM 232 CD ARG A 14 2.138 10.688 0.092 1.00 0.00 C ATOM 233 NE ARG A 14 2.315 12.158 -0.035 1.00 0.00 N ATOM 234 CZ ARG A 14 3.184 12.622 -0.891 1.00 0.00 C ATOM 235 NH1 ARG A 14 3.052 12.295 -2.148 1.00 0.00 N ATOM 236 NH2 ARG A 14 4.146 13.392 -0.461 1.00 0.00 N ATOM 0 H ARG A 14 -1.175 7.743 0.167 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.055 9.485 -2.264 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.165 8.264 -0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.421 9.223 -2.002 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.253 11.166 -0.895 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.063 10.205 0.558 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.328 10.368 1.116 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.850 10.161 -0.544 1.00 0.00 H new ATOM 0 HE ARG A 14 1.764 12.796 0.539 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.284 11.691 -2.440 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.717 12.644 -2.838 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.210 13.623 0.531 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.834 13.763 -1.116 1.00 0.00 H new ATOM 250 N SER A 15 0.308 7.523 -3.528 1.00 0.00 N ATOM 251 CA SER A 15 0.580 6.390 -4.456 1.00 0.00 C ATOM 252 C SER A 15 1.923 5.767 -4.056 1.00 0.00 C ATOM 253 O SER A 15 2.177 4.619 -4.354 1.00 0.00 O ATOM 254 CB SER A 15 0.622 6.941 -5.891 1.00 0.00 C ATOM 255 OG SER A 15 1.714 7.851 -5.923 1.00 0.00 O ATOM 0 H SER A 15 0.795 8.387 -3.765 1.00 0.00 H new ATOM 0 HA SER A 15 -0.194 5.624 -4.403 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.761 6.138 -6.615 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.312 7.442 -6.145 1.00 0.00 H new ATOM 0 HG SER A 15 1.793 8.236 -6.821 1.00 0.00 H new ATOM 261 N ASP A 16 2.735 6.540 -3.371 1.00 0.00 N ATOM 262 CA ASP A 16 4.079 6.058 -2.916 1.00 0.00 C ATOM 263 C ASP A 16 3.927 5.453 -1.507 1.00 0.00 C ATOM 264 O ASP A 16 4.843 5.422 -0.709 1.00 0.00 O ATOM 265 CB ASP A 16 5.033 7.271 -2.918 1.00 0.00 C ATOM 266 CG ASP A 16 4.433 8.420 -2.081 1.00 0.00 C ATOM 267 OD1 ASP A 16 4.410 8.274 -0.870 1.00 0.00 O ATOM 268 OD2 ASP A 16 4.021 9.388 -2.701 1.00 0.00 O ATOM 0 H ASP A 16 2.518 7.500 -3.104 1.00 0.00 H new ATOM 0 HA ASP A 16 4.485 5.288 -3.572 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.002 6.982 -2.511 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.204 7.607 -3.941 1.00 0.00 H new ATOM 273 N HIS A 17 2.722 4.996 -1.297 1.00 0.00 N ATOM 274 CA HIS A 17 2.247 4.346 -0.047 1.00 0.00 C ATOM 275 C HIS A 17 1.688 3.010 -0.531 1.00 0.00 C ATOM 276 O HIS A 17 1.874 1.984 0.094 1.00 0.00 O ATOM 277 CB HIS A 17 1.142 5.219 0.601 1.00 0.00 C ATOM 278 CG HIS A 17 1.702 6.479 1.283 1.00 0.00 C ATOM 279 ND1 HIS A 17 0.975 7.414 1.806 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.003 6.908 1.512 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.734 8.332 2.311 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.002 8.059 2.152 1.00 0.00 N ATOM 0 H HIS A 17 1.992 5.056 -2.007 1.00 0.00 H new ATOM 0 HA HIS A 17 3.022 4.218 0.708 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.423 5.514 -0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.599 4.624 1.336 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.045 7.425 1.818 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.891 6.373 1.208 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.364 9.218 2.805 1.00 0.00 H new ATOM 290 N LEU A 18 1.019 3.089 -1.655 1.00 0.00 N ATOM 291 CA LEU A 18 0.408 1.887 -2.282 1.00 0.00 C ATOM 292 C LEU A 18 1.564 1.092 -2.914 1.00 0.00 C ATOM 293 O LEU A 18 1.699 -0.084 -2.656 1.00 0.00 O ATOM 294 CB LEU A 18 -0.603 2.347 -3.352 1.00 0.00 C ATOM 295 CG LEU A 18 -1.164 1.127 -4.133 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.026 0.242 -3.214 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.004 1.637 -5.324 1.00 0.00 C ATOM 0 H LEU A 18 0.871 3.956 -2.171 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.126 1.266 -1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.421 2.890 -2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.120 3.038 -4.043 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.334 0.523 -4.500 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.409 -0.607 -3.781 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.419 -0.120 -2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.861 0.825 -2.826 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.402 0.787 -5.879 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.828 2.247 -4.953 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.376 2.237 -5.982 1.00 0.00 H new ATOM 309 N LYS A 19 2.367 1.749 -3.715 1.00 0.00 N ATOM 310 CA LYS A 19 3.525 1.066 -4.379 1.00 0.00 C ATOM 311 C LYS A 19 4.590 0.678 -3.334 1.00 0.00 C ATOM 312 O LYS A 19 5.457 -0.129 -3.608 1.00 0.00 O ATOM 313 CB LYS A 19 4.152 2.017 -5.415 1.00 0.00 C ATOM 314 CG LYS A 19 3.120 2.374 -6.509 1.00 0.00 C ATOM 315 CD LYS A 19 3.747 3.255 -7.627 1.00 0.00 C ATOM 316 CE LYS A 19 4.240 4.628 -7.099 1.00 0.00 C ATOM 317 NZ LYS A 19 5.511 4.483 -6.332 1.00 0.00 N ATOM 0 H LYS A 19 2.270 2.739 -3.940 1.00 0.00 H new ATOM 0 HA LYS A 19 3.167 0.162 -4.872 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.499 2.925 -4.922 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.025 1.547 -5.868 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.723 1.458 -6.947 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.280 2.902 -6.058 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.584 2.722 -8.078 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.010 3.416 -8.414 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.392 5.310 -7.936 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.475 5.072 -6.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.332 4.671 -5.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.875 3.515 -6.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.213 5.161 -6.692 1.00 0.00 H new ATOM 331 N THR A 20 4.479 1.266 -2.168 1.00 0.00 N ATOM 332 CA THR A 20 5.442 0.989 -1.052 1.00 0.00 C ATOM 333 C THR A 20 4.831 -0.090 -0.136 1.00 0.00 C ATOM 334 O THR A 20 5.489 -0.601 0.747 1.00 0.00 O ATOM 335 CB THR A 20 5.683 2.306 -0.285 1.00 0.00 C ATOM 336 OG1 THR A 20 6.186 3.186 -1.283 1.00 0.00 O ATOM 337 CG2 THR A 20 6.835 2.170 0.737 1.00 0.00 C ATOM 0 H THR A 20 3.748 1.939 -1.937 1.00 0.00 H new ATOM 0 HA THR A 20 6.397 0.623 -1.428 1.00 0.00 H new ATOM 0 HB THR A 20 4.775 2.617 0.233 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.014 4.114 -1.018 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.974 3.118 1.257 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.590 1.392 1.460 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.754 1.904 0.216 1.00 0.00 H new ATOM 345 N HIS A 21 3.584 -0.388 -0.394 1.00 0.00 N ATOM 346 CA HIS A 21 2.815 -1.420 0.375 1.00 0.00 C ATOM 347 C HIS A 21 2.826 -2.764 -0.381 1.00 0.00 C ATOM 348 O HIS A 21 3.227 -3.773 0.164 1.00 0.00 O ATOM 349 CB HIS A 21 1.361 -0.944 0.540 1.00 0.00 C ATOM 350 CG HIS A 21 0.458 -2.133 0.895 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.331 -2.645 2.075 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.378 -2.901 0.093 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.500 -3.637 2.029 1.00 0.00 C ATOM 354 NE2 HIS A 21 -0.958 -3.827 0.822 1.00 0.00 N ATOM 0 H HIS A 21 3.044 0.059 -1.135 1.00 0.00 H new ATOM 0 HA HIS A 21 3.278 -1.558 1.352 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.304 -0.187 1.322 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.016 -0.477 -0.382 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.811 -2.318 2.913 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.528 -2.758 -0.967 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.780 -4.234 2.885 1.00 0.00 H new ATOM 362 N THR A 22 2.377 -2.709 -1.610 1.00 0.00 N ATOM 363 CA THR A 22 2.282 -3.865 -2.536 1.00 0.00 C ATOM 364 C THR A 22 3.512 -4.754 -2.524 1.00 0.00 C ATOM 365 O THR A 22 3.434 -5.906 -2.907 1.00 0.00 O ATOM 366 CB THR A 22 2.020 -3.304 -3.940 1.00 0.00 C ATOM 367 OG1 THR A 22 2.935 -2.231 -4.117 1.00 0.00 O ATOM 368 CG2 THR A 22 0.602 -2.710 -4.071 1.00 0.00 C ATOM 0 H THR A 22 2.050 -1.839 -2.030 1.00 0.00 H new ATOM 0 HA THR A 22 1.468 -4.511 -2.208 1.00 0.00 H new ATOM 0 HB THR A 22 2.128 -4.106 -4.670 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.537 -1.402 -3.777 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.461 -2.325 -5.081 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.137 -3.486 -3.872 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.479 -1.899 -3.353 1.00 0.00 H new ATOM 376 N ARG A 23 4.614 -4.201 -2.077 1.00 0.00 N ATOM 377 CA ARG A 23 5.871 -5.000 -2.031 1.00 0.00 C ATOM 378 C ARG A 23 5.877 -5.984 -0.829 1.00 0.00 C ATOM 379 O ARG A 23 6.916 -6.358 -0.318 1.00 0.00 O ATOM 380 CB ARG A 23 7.073 -4.024 -1.928 1.00 0.00 C ATOM 381 CG ARG A 23 6.993 -3.241 -0.596 1.00 0.00 C ATOM 382 CD ARG A 23 8.247 -2.382 -0.388 1.00 0.00 C ATOM 383 NE ARG A 23 8.127 -1.783 0.975 1.00 0.00 N ATOM 384 CZ ARG A 23 9.027 -2.025 1.890 1.00 0.00 C ATOM 385 NH1 ARG A 23 9.182 -3.250 2.313 1.00 0.00 N ATOM 386 NH2 ARG A 23 9.737 -1.036 2.357 1.00 0.00 N ATOM 0 H ARG A 23 4.694 -3.240 -1.746 1.00 0.00 H new ATOM 0 HA ARG A 23 5.944 -5.597 -2.940 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.010 -4.578 -1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.065 -3.331 -2.770 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.108 -2.605 -0.596 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.884 -3.939 0.234 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.150 -2.987 -0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.316 -1.605 -1.149 1.00 0.00 H new ATOM 0 HE ARG A 23 7.335 -1.179 1.193 1.00 0.00 H new ATOM 0 HH11 ARG A 23 8.605 -3.999 1.929 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.880 -3.459 3.027 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.586 -0.090 2.007 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.444 -1.209 3.072 1.00 0.00 H new ATOM 400 N THR A 24 4.693 -6.368 -0.427 1.00 0.00 N ATOM 401 CA THR A 24 4.467 -7.316 0.704 1.00 0.00 C ATOM 402 C THR A 24 3.781 -8.553 0.101 1.00 0.00 C ATOM 403 O THR A 24 3.826 -9.634 0.655 1.00 0.00 O ATOM 404 CB THR A 24 3.558 -6.626 1.759 1.00 0.00 C ATOM 405 OG1 THR A 24 3.451 -7.558 2.829 1.00 0.00 O ATOM 406 CG2 THR A 24 2.096 -6.465 1.271 1.00 0.00 C ATOM 0 H THR A 24 3.829 -6.044 -0.862 1.00 0.00 H new ATOM 0 HA THR A 24 5.394 -7.605 1.200 1.00 0.00 H new ATOM 0 HB THR A 24 3.983 -5.651 1.996 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.887 -7.181 3.536 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.505 -5.978 2.047 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.079 -5.857 0.366 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.674 -7.447 1.057 1.00 0.00 H new ATOM 414 N HIS A 25 3.166 -8.319 -1.032 1.00 0.00 N ATOM 415 CA HIS A 25 2.436 -9.375 -1.787 1.00 0.00 C ATOM 416 C HIS A 25 3.302 -9.767 -2.984 1.00 0.00 C ATOM 417 O HIS A 25 3.485 -10.935 -3.263 1.00 0.00 O ATOM 418 CB HIS A 25 1.117 -8.840 -2.321 1.00 0.00 C ATOM 419 CG HIS A 25 0.217 -8.249 -1.237 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.153 -8.825 -0.140 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.403 -7.016 -1.207 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.937 -8.032 0.526 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.116 -6.899 -0.108 1.00 0.00 N ATOM 0 H HIS A 25 3.142 -7.402 -1.478 1.00 0.00 H new ATOM 0 HA HIS A 25 2.237 -10.220 -1.128 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.321 -8.075 -3.070 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.584 -9.646 -2.825 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.128 -9.759 0.157 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.316 -6.259 -1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.384 -8.275 1.479 1.00 0.00 H new