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= 0.328 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -2.87! K(o=-2.5!,f=-5.4) USER MOD Set 2.1: A 5 CYS SG : rot 161:sc= -0.952 USER MOD Set 2.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 8 CYS SG : rot -52:sc= -0.792 USER MOD Set 2.4: A 21 HIS : no HE2:sc= -1.82 K(o=-5,f=-6) USER MOD Set 2.5: A 25 HIS : no HE2:sc= -1.46 K(o=-5,f=-5.9) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -165:sc= -0.0558 (180deg=-0.401) USER MOD Single : A 9 GLN : amide:sc= -2.39 X(o=-2.4,f=-2.6) USER MOD Single : A 11 LYS NZ :NH3+ -111:sc= -0.21 (180deg=-1.53) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0288 USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= -0.0441 (180deg=-0.424) USER MOD Single : A 20 THR OG1 : rot 90:sc= 0.484 USER MOD Single : A 22 THR OG1 : rot 17:sc= 0.0722 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -8.038 8.757 -2.196 1.00 0.00 N ATOM 26 CA PRO A 2 -7.467 7.454 -1.759 1.00 0.00 C ATOM 27 C PRO A 2 -6.915 6.615 -2.917 1.00 0.00 C ATOM 28 O PRO A 2 -7.217 6.820 -4.076 1.00 0.00 O ATOM 29 CB PRO A 2 -8.625 6.779 -1.053 1.00 0.00 C ATOM 30 CG PRO A 2 -9.816 7.203 -1.954 1.00 0.00 C ATOM 31 CD PRO A 2 -9.530 8.697 -2.247 1.00 0.00 C ATOM 0 HA PRO A 2 -6.597 7.584 -1.115 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.506 5.696 -1.010 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.741 7.128 -0.027 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.856 6.614 -2.870 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.771 7.069 -1.447 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.915 9.001 -3.220 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.988 9.351 -1.505 1.00 0.00 H new ATOM 39 N PHE A 3 -6.107 5.688 -2.494 1.00 0.00 N ATOM 40 CA PHE A 3 -5.424 4.711 -3.391 1.00 0.00 C ATOM 41 C PHE A 3 -5.749 3.353 -2.776 1.00 0.00 C ATOM 42 O PHE A 3 -5.768 3.270 -1.566 1.00 0.00 O ATOM 43 CB PHE A 3 -3.922 4.992 -3.352 1.00 0.00 C ATOM 44 CG PHE A 3 -3.617 6.280 -4.127 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.340 6.226 -5.479 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.622 7.505 -3.487 1.00 0.00 C ATOM 47 CE1 PHE A 3 -3.070 7.379 -6.183 1.00 0.00 C ATOM 48 CE2 PHE A 3 -3.351 8.662 -4.192 1.00 0.00 C ATOM 49 CZ PHE A 3 -3.075 8.598 -5.541 1.00 0.00 C ATOM 0 H PHE A 3 -5.879 5.560 -1.508 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.739 4.763 -4.433 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.587 5.090 -2.319 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.374 4.156 -3.787 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.335 5.273 -5.988 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.839 7.558 -2.430 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.854 7.327 -7.240 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.355 9.616 -3.686 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.863 9.501 -6.093 1.00 0.00 H new ATOM 59 N GLN A 4 -5.993 2.337 -3.561 1.00 0.00 N ATOM 60 CA GLN A 4 -6.310 1.006 -2.952 1.00 0.00 C ATOM 61 C GLN A 4 -5.433 -0.080 -3.565 1.00 0.00 C ATOM 62 O GLN A 4 -4.996 0.032 -4.695 1.00 0.00 O ATOM 63 CB GLN A 4 -7.810 0.685 -3.193 1.00 0.00 C ATOM 64 CG GLN A 4 -8.198 -0.634 -2.468 1.00 0.00 C ATOM 65 CD GLN A 4 -9.671 -0.971 -2.721 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.097 -1.152 -3.845 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.479 -1.064 -1.701 1.00 0.00 N ATOM 0 H GLN A 4 -5.988 2.366 -4.581 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.111 1.040 -1.881 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.428 1.505 -2.828 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.003 0.592 -4.262 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.566 -1.449 -2.821 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -8.020 -0.533 -1.397 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.127 -0.913 -0.756 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.463 -1.288 -1.849 1.00 0.00 H new ATOM 76 N CYS A 5 -5.213 -1.105 -2.783 1.00 0.00 N ATOM 77 CA CYS A 5 -4.383 -2.250 -3.242 1.00 0.00 C ATOM 78 C CYS A 5 -5.337 -3.257 -3.890 1.00 0.00 C ATOM 79 O CYS A 5 -6.427 -3.488 -3.405 1.00 0.00 O ATOM 80 CB CYS A 5 -3.684 -2.848 -2.022 1.00 0.00 C ATOM 81 SG CYS A 5 -2.789 -4.400 -2.272 1.00 0.00 S ATOM 0 H CYS A 5 -5.579 -1.195 -1.835 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.620 -1.956 -3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.981 -2.109 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.433 -3.009 -1.247 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.935 -4.569 -1.307 1.00 0.00 H new ATOM 86 N LYS A 6 -4.893 -3.840 -4.974 1.00 0.00 N ATOM 87 CA LYS A 6 -5.744 -4.840 -5.694 1.00 0.00 C ATOM 88 C LYS A 6 -5.250 -6.249 -5.355 1.00 0.00 C ATOM 89 O LYS A 6 -5.202 -7.135 -6.189 1.00 0.00 O ATOM 90 CB LYS A 6 -5.646 -4.559 -7.223 1.00 0.00 C ATOM 91 CG LYS A 6 -4.165 -4.578 -7.705 1.00 0.00 C ATOM 92 CD LYS A 6 -4.067 -4.498 -9.255 1.00 0.00 C ATOM 93 CE LYS A 6 -4.720 -5.730 -9.931 1.00 0.00 C ATOM 94 NZ LYS A 6 -4.104 -6.990 -9.423 1.00 0.00 N ATOM 0 H LYS A 6 -3.979 -3.668 -5.393 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.787 -4.761 -5.388 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.219 -5.307 -7.770 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.092 -3.590 -7.447 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.627 -3.740 -7.262 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.680 -5.489 -7.356 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.555 -3.589 -9.605 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.020 -4.432 -9.551 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.792 -5.736 -9.733 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.596 -5.668 -11.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.359 -7.779 -10.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.069 -6.886 -9.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.454 -7.185 -8.463 1.00 0.00 H new ATOM 108 N THR A 7 -4.896 -6.389 -4.102 1.00 0.00 N ATOM 109 CA THR A 7 -4.390 -7.688 -3.579 1.00 0.00 C ATOM 110 C THR A 7 -5.080 -8.030 -2.256 1.00 0.00 C ATOM 111 O THR A 7 -5.484 -9.161 -2.063 1.00 0.00 O ATOM 112 CB THR A 7 -2.866 -7.591 -3.366 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.328 -7.142 -4.603 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.272 -8.997 -3.217 1.00 0.00 C ATOM 0 H THR A 7 -4.939 -5.641 -3.409 1.00 0.00 H new ATOM 0 HA THR A 7 -4.609 -8.476 -4.300 1.00 0.00 H new ATOM 0 HB THR A 7 -2.655 -6.961 -2.502 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.355 -7.060 -4.526 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.195 -8.923 -3.067 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.725 -9.494 -2.359 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.474 -9.575 -4.119 1.00 0.00 H new ATOM 122 N CYS A 8 -5.196 -7.049 -1.389 1.00 0.00 N ATOM 123 CA CYS A 8 -5.851 -7.284 -0.061 1.00 0.00 C ATOM 124 C CYS A 8 -7.091 -6.405 0.084 1.00 0.00 C ATOM 125 O CYS A 8 -8.064 -6.815 0.682 1.00 0.00 O ATOM 126 CB CYS A 8 -4.834 -6.970 1.048 1.00 0.00 C ATOM 127 SG CYS A 8 -4.151 -5.295 1.120 1.00 0.00 S ATOM 0 H CYS A 8 -4.865 -6.097 -1.544 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.169 -8.324 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.309 -7.179 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.002 -7.667 0.946 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.674 -4.970 -0.045 1.00 0.00 H new ATOM 132 N GLN A 9 -6.960 -5.229 -0.479 1.00 0.00 N ATOM 133 CA GLN A 9 -7.992 -4.141 -0.516 1.00 0.00 C ATOM 134 C GLN A 9 -7.853 -3.268 0.723 1.00 0.00 C ATOM 135 O GLN A 9 -8.765 -3.059 1.501 1.00 0.00 O ATOM 136 CB GLN A 9 -9.469 -4.712 -0.604 1.00 0.00 C ATOM 137 CG GLN A 9 -9.738 -5.248 -2.038 1.00 0.00 C ATOM 138 CD GLN A 9 -8.811 -6.415 -2.408 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.975 -7.530 -1.956 1.00 0.00 O ATOM 140 NE2 GLN A 9 -7.819 -6.195 -3.228 1.00 0.00 N ATOM 0 H GLN A 9 -6.100 -4.960 -0.956 1.00 0.00 H new ATOM 0 HA GLN A 9 -7.817 -3.552 -1.417 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.604 -5.511 0.125 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.187 -3.930 -0.357 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.776 -5.573 -2.113 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.605 -4.439 -2.757 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.673 -5.262 -3.613 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.190 -6.956 -3.484 1.00 0.00 H new ATOM 149 N ARG A 10 -6.644 -2.786 0.830 1.00 0.00 N ATOM 150 CA ARG A 10 -6.230 -1.889 1.943 1.00 0.00 C ATOM 151 C ARG A 10 -6.115 -0.559 1.207 1.00 0.00 C ATOM 152 O ARG A 10 -5.827 -0.562 0.026 1.00 0.00 O ATOM 153 CB ARG A 10 -4.872 -2.363 2.502 1.00 0.00 C ATOM 154 CG ARG A 10 -4.445 -1.467 3.685 1.00 0.00 C ATOM 155 CD ARG A 10 -3.131 -2.007 4.284 1.00 0.00 C ATOM 156 NE ARG A 10 -2.690 -1.069 5.362 1.00 0.00 N ATOM 157 CZ ARG A 10 -2.422 -1.507 6.565 1.00 0.00 C ATOM 158 NH1 ARG A 10 -3.241 -2.334 7.154 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.327 -1.092 7.143 1.00 0.00 N ATOM 0 H ARG A 10 -5.899 -2.987 0.163 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.900 -1.852 2.802 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.946 -3.400 2.829 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.115 -2.329 1.718 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.309 -0.440 3.348 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.226 -1.452 4.445 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.281 -3.008 4.689 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.365 -2.086 3.512 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.597 -0.074 5.156 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.089 -2.638 6.676 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.033 -2.676 8.092 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.708 -0.444 6.657 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -1.091 -1.416 8.081 1.00 0.00 H new ATOM 173 N LYS A 11 -6.333 0.528 1.898 1.00 0.00 N ATOM 174 CA LYS A 11 -6.239 1.848 1.208 1.00 0.00 C ATOM 175 C LYS A 11 -5.101 2.678 1.798 1.00 0.00 C ATOM 176 O LYS A 11 -4.649 2.439 2.902 1.00 0.00 O ATOM 177 CB LYS A 11 -7.591 2.581 1.368 1.00 0.00 C ATOM 178 CG LYS A 11 -8.741 1.634 0.920 1.00 0.00 C ATOM 179 CD LYS A 11 -10.120 2.328 1.043 1.00 0.00 C ATOM 180 CE LYS A 11 -10.285 3.435 -0.018 1.00 0.00 C ATOM 181 NZ LYS A 11 -10.170 2.861 -1.390 1.00 0.00 N ATOM 0 H LYS A 11 -6.567 0.561 2.890 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.025 1.700 0.149 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.735 2.882 2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.598 3.491 0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.578 1.323 -0.112 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.730 0.731 1.530 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.913 1.589 0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.226 2.757 2.039 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.254 3.920 0.100 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.525 4.203 0.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.290 3.194 -1.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.156 1.823 -1.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.983 3.165 -1.963 1.00 0.00 H new ATOM 195 N PHE A 12 -4.682 3.634 1.012 1.00 0.00 N ATOM 196 CA PHE A 12 -3.574 4.556 1.392 1.00 0.00 C ATOM 197 C PHE A 12 -3.961 6.006 1.083 1.00 0.00 C ATOM 198 O PHE A 12 -5.059 6.276 0.633 1.00 0.00 O ATOM 199 CB PHE A 12 -2.330 4.079 0.597 1.00 0.00 C ATOM 200 CG PHE A 12 -2.122 2.594 0.952 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.389 2.236 2.069 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.697 1.599 0.176 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.237 0.907 2.405 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.546 0.273 0.511 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.818 -0.069 1.623 1.00 0.00 C ATOM 0 H PHE A 12 -5.077 3.819 0.090 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.360 4.534 2.461 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.485 4.203 -0.475 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.452 4.667 0.863 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.934 3.001 2.681 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.269 1.867 -0.700 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.664 0.631 3.278 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.998 -0.495 -0.098 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.699 -1.109 1.887 1.00 0.00 H new ATOM 215 N SER A 13 -3.024 6.884 1.328 1.00 0.00 N ATOM 216 CA SER A 13 -3.221 8.347 1.092 1.00 0.00 C ATOM 217 C SER A 13 -2.609 8.748 -0.252 1.00 0.00 C ATOM 218 O SER A 13 -3.187 9.525 -0.986 1.00 0.00 O ATOM 219 CB SER A 13 -2.550 9.112 2.243 1.00 0.00 C ATOM 220 OG SER A 13 -1.215 8.630 2.286 1.00 0.00 O ATOM 0 H SER A 13 -2.103 6.641 1.693 1.00 0.00 H new ATOM 0 HA SER A 13 -4.284 8.587 1.060 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.574 10.187 2.067 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.064 8.932 3.187 1.00 0.00 H new ATOM 0 HG SER A 13 -0.727 9.083 3.005 1.00 0.00 H new ATOM 226 N ARG A 14 -1.452 8.200 -0.520 1.00 0.00 N ATOM 227 CA ARG A 14 -0.729 8.491 -1.796 1.00 0.00 C ATOM 228 C ARG A 14 -0.562 7.220 -2.638 1.00 0.00 C ATOM 229 O ARG A 14 -0.966 6.139 -2.255 1.00 0.00 O ATOM 230 CB ARG A 14 0.653 9.064 -1.476 1.00 0.00 C ATOM 231 CG ARG A 14 0.555 10.499 -0.957 1.00 0.00 C ATOM 232 CD ARG A 14 1.962 10.929 -0.502 1.00 0.00 C ATOM 233 NE ARG A 14 1.960 12.406 -0.298 1.00 0.00 N ATOM 234 CZ ARG A 14 2.123 12.900 0.900 1.00 0.00 C ATOM 235 NH1 ARG A 14 3.242 12.686 1.537 1.00 0.00 N ATOM 236 NH2 ARG A 14 1.151 13.596 1.419 1.00 0.00 N ATOM 0 H ARG A 14 -0.969 7.552 0.102 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.316 9.211 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.144 8.439 -0.731 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.274 9.041 -2.371 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.186 11.164 -1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.150 10.559 -0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.234 10.419 0.422 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.704 10.651 -1.250 1.00 0.00 H new ATOM 0 HE ARG A 14 1.831 13.031 -1.094 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.981 12.136 1.099 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.377 13.068 2.473 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.291 13.743 0.891 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.251 13.994 2.353 1.00 0.00 H new ATOM 250 N SER A 15 0.054 7.418 -3.773 1.00 0.00 N ATOM 251 CA SER A 15 0.313 6.310 -4.732 1.00 0.00 C ATOM 252 C SER A 15 1.694 5.716 -4.424 1.00 0.00 C ATOM 253 O SER A 15 1.875 4.520 -4.531 1.00 0.00 O ATOM 254 CB SER A 15 0.250 6.887 -6.156 1.00 0.00 C ATOM 255 OG SER A 15 1.290 7.851 -6.224 1.00 0.00 O ATOM 0 H SER A 15 0.397 8.328 -4.081 1.00 0.00 H new ATOM 0 HA SER A 15 -0.429 5.516 -4.644 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.391 6.105 -6.902 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.721 7.343 -6.352 1.00 0.00 H new ATOM 0 HG SER A 15 1.302 8.257 -7.116 1.00 0.00 H new ATOM 261 N ASP A 16 2.634 6.546 -4.039 1.00 0.00 N ATOM 262 CA ASP A 16 4.002 6.032 -3.721 1.00 0.00 C ATOM 263 C ASP A 16 3.882 5.198 -2.435 1.00 0.00 C ATOM 264 O ASP A 16 4.672 4.313 -2.172 1.00 0.00 O ATOM 265 CB ASP A 16 4.985 7.237 -3.532 1.00 0.00 C ATOM 266 CG ASP A 16 4.556 8.277 -2.466 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.471 8.165 -1.921 1.00 0.00 O ATOM 268 OD2 ASP A 16 5.367 9.162 -2.250 1.00 0.00 O ATOM 0 H ASP A 16 2.513 7.553 -3.932 1.00 0.00 H new ATOM 0 HA ASP A 16 4.398 5.414 -4.527 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.966 6.846 -3.261 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.098 7.747 -4.489 1.00 0.00 H new ATOM 273 N HIS A 17 2.868 5.515 -1.665 1.00 0.00 N ATOM 274 CA HIS A 17 2.631 4.782 -0.394 1.00 0.00 C ATOM 275 C HIS A 17 2.142 3.397 -0.829 1.00 0.00 C ATOM 276 O HIS A 17 2.749 2.397 -0.502 1.00 0.00 O ATOM 277 CB HIS A 17 1.562 5.540 0.437 1.00 0.00 C ATOM 278 CG HIS A 17 2.165 6.840 1.008 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.525 7.706 1.726 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.445 7.371 0.920 1.00 0.00 C ATOM 281 CE1 HIS A 17 2.316 8.674 2.058 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.522 8.509 1.579 1.00 0.00 N ATOM 0 H HIS A 17 2.195 6.254 -1.869 1.00 0.00 H new ATOM 0 HA HIS A 17 3.517 4.701 0.236 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.700 5.773 -0.189 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.204 4.907 1.249 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.542 7.636 1.991 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.264 6.914 0.385 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.016 9.519 2.660 1.00 0.00 H new ATOM 290 N LEU A 18 1.054 3.379 -1.561 1.00 0.00 N ATOM 291 CA LEU A 18 0.476 2.092 -2.062 1.00 0.00 C ATOM 292 C LEU A 18 1.590 1.226 -2.697 1.00 0.00 C ATOM 293 O LEU A 18 1.690 0.044 -2.450 1.00 0.00 O ATOM 294 CB LEU A 18 -0.622 2.445 -3.084 1.00 0.00 C ATOM 295 CG LEU A 18 -1.172 1.177 -3.788 1.00 0.00 C ATOM 296 CD1 LEU A 18 -1.859 0.227 -2.799 1.00 0.00 C ATOM 297 CD2 LEU A 18 -2.194 1.630 -4.842 1.00 0.00 C ATOM 0 H LEU A 18 0.535 4.213 -1.836 1.00 0.00 H new ATOM 0 HA LEU A 18 0.043 1.510 -1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.437 2.965 -2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.220 3.131 -3.830 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.340 0.637 -4.240 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.230 -0.648 -3.333 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.143 -0.088 -2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.693 0.741 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.599 0.758 -5.355 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.004 2.172 -4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.705 2.282 -5.566 1.00 0.00 H new ATOM 309 N LYS A 19 2.406 1.831 -3.520 1.00 0.00 N ATOM 310 CA LYS A 19 3.528 1.094 -4.187 1.00 0.00 C ATOM 311 C LYS A 19 4.414 0.398 -3.137 1.00 0.00 C ATOM 312 O LYS A 19 4.671 -0.785 -3.231 1.00 0.00 O ATOM 313 CB LYS A 19 4.322 2.125 -5.015 1.00 0.00 C ATOM 314 CG LYS A 19 5.466 1.451 -5.790 1.00 0.00 C ATOM 315 CD LYS A 19 6.150 2.520 -6.674 1.00 0.00 C ATOM 316 CE LYS A 19 7.294 1.886 -7.482 1.00 0.00 C ATOM 317 NZ LYS A 19 6.768 0.809 -8.369 1.00 0.00 N ATOM 0 H LYS A 19 2.344 2.820 -3.764 1.00 0.00 H new ATOM 0 HA LYS A 19 3.149 0.309 -4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.653 2.628 -5.713 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.728 2.891 -4.354 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.186 1.013 -5.099 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.080 0.639 -6.406 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.420 2.965 -7.350 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.538 3.325 -6.050 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.791 2.649 -8.081 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.042 1.475 -6.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.471 0.589 -9.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.578 -0.044 -7.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.887 1.129 -8.819 1.00 0.00 H new ATOM 331 N THR A 20 4.873 1.137 -2.163 1.00 0.00 N ATOM 332 CA THR A 20 5.733 0.519 -1.105 1.00 0.00 C ATOM 333 C THR A 20 4.969 -0.658 -0.467 1.00 0.00 C ATOM 334 O THR A 20 5.534 -1.704 -0.217 1.00 0.00 O ATOM 335 CB THR A 20 6.063 1.599 -0.059 1.00 0.00 C ATOM 336 OG1 THR A 20 6.711 2.608 -0.821 1.00 0.00 O ATOM 337 CG2 THR A 20 7.157 1.112 0.911 1.00 0.00 C ATOM 0 H THR A 20 4.693 2.135 -2.052 1.00 0.00 H new ATOM 0 HA THR A 20 6.663 0.137 -1.525 1.00 0.00 H new ATOM 0 HB THR A 20 5.168 1.888 0.492 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.044 3.241 -1.160 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.371 1.894 1.640 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.812 0.217 1.429 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.063 0.880 0.351 1.00 0.00 H new ATOM 345 N HIS A 21 3.701 -0.430 -0.231 1.00 0.00 N ATOM 346 CA HIS A 21 2.823 -1.475 0.384 1.00 0.00 C ATOM 347 C HIS A 21 2.775 -2.778 -0.439 1.00 0.00 C ATOM 348 O HIS A 21 3.172 -3.811 0.057 1.00 0.00 O ATOM 349 CB HIS A 21 1.389 -0.904 0.534 1.00 0.00 C ATOM 350 CG HIS A 21 0.425 -2.054 0.829 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.230 -2.586 1.991 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.399 -2.765 -0.028 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.635 -3.544 1.887 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.044 -3.685 0.653 1.00 0.00 N ATOM 0 H HIS A 21 3.229 0.450 -0.442 1.00 0.00 H new ATOM 0 HA HIS A 21 3.246 -1.729 1.356 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.358 -0.170 1.340 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.092 -0.388 -0.379 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.687 -2.296 2.856 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.496 -2.590 -1.089 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.975 -4.149 2.714 1.00 0.00 H new ATOM 362 N THR A 22 2.294 -2.682 -1.656 1.00 0.00 N ATOM 363 CA THR A 22 2.157 -3.820 -2.604 1.00 0.00 C ATOM 364 C THR A 22 3.373 -4.729 -2.583 1.00 0.00 C ATOM 365 O THR A 22 3.277 -5.909 -2.866 1.00 0.00 O ATOM 366 CB THR A 22 1.903 -3.215 -4.002 1.00 0.00 C ATOM 367 OG1 THR A 22 2.839 -2.166 -4.150 1.00 0.00 O ATOM 368 CG2 THR A 22 0.516 -2.554 -4.089 1.00 0.00 C ATOM 0 H THR A 22 1.972 -1.797 -2.048 1.00 0.00 H new ATOM 0 HA THR A 22 1.323 -4.459 -2.313 1.00 0.00 H new ATOM 0 HB THR A 22 1.978 -4.002 -4.753 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.550 -2.265 -3.483 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.373 -2.139 -5.087 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.255 -3.299 -3.891 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.447 -1.755 -3.351 1.00 0.00 H new ATOM 376 N ARG A 23 4.492 -4.144 -2.233 1.00 0.00 N ATOM 377 CA ARG A 23 5.743 -4.935 -2.171 1.00 0.00 C ATOM 378 C ARG A 23 5.869 -5.628 -0.790 1.00 0.00 C ATOM 379 O ARG A 23 6.905 -5.667 -0.156 1.00 0.00 O ATOM 380 CB ARG A 23 6.905 -3.972 -2.432 1.00 0.00 C ATOM 381 CG ARG A 23 8.161 -4.808 -2.757 1.00 0.00 C ATOM 382 CD ARG A 23 9.109 -4.019 -3.681 1.00 0.00 C ATOM 383 NE ARG A 23 8.525 -3.752 -5.049 1.00 0.00 N ATOM 384 CZ ARG A 23 7.346 -4.197 -5.409 1.00 0.00 C ATOM 385 NH1 ARG A 23 7.167 -5.483 -5.504 1.00 0.00 N ATOM 386 NH2 ARG A 23 6.392 -3.341 -5.655 1.00 0.00 N ATOM 0 H ARG A 23 4.586 -3.158 -1.990 1.00 0.00 H new ATOM 0 HA ARG A 23 5.748 -5.726 -2.921 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.667 -3.305 -3.261 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.082 -3.344 -1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.678 -5.072 -1.835 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.869 -5.742 -3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.358 -3.069 -3.208 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.041 -4.574 -3.793 1.00 0.00 H new ATOM 0 HE ARG A 23 9.069 -3.205 -5.717 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.936 -6.121 -5.300 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.258 -5.852 -5.782 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.569 -2.340 -5.566 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.469 -3.673 -5.936 1.00 0.00 H new ATOM 400 N THR A 24 4.739 -6.155 -0.404 1.00 0.00 N ATOM 401 CA THR A 24 4.514 -6.903 0.874 1.00 0.00 C ATOM 402 C THR A 24 3.897 -8.247 0.447 1.00 0.00 C ATOM 403 O THR A 24 4.025 -9.249 1.125 1.00 0.00 O ATOM 404 CB THR A 24 3.527 -6.121 1.797 1.00 0.00 C ATOM 405 OG1 THR A 24 3.523 -6.879 3.001 1.00 0.00 O ATOM 406 CG2 THR A 24 2.044 -6.172 1.319 1.00 0.00 C ATOM 0 H THR A 24 3.894 -6.091 -0.972 1.00 0.00 H new ATOM 0 HA THR A 24 5.437 -7.036 1.438 1.00 0.00 H new ATOM 0 HB THR A 24 3.842 -5.079 1.847 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.923 -6.457 3.651 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.419 -5.607 2.010 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.968 -5.737 0.322 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.707 -7.208 1.289 1.00 0.00 H new ATOM 414 N HIS A 25 3.240 -8.189 -0.689 1.00 0.00 N ATOM 415 CA HIS A 25 2.563 -9.365 -1.299 1.00 0.00 C ATOM 416 C HIS A 25 3.518 -9.866 -2.393 1.00 0.00 C ATOM 417 O HIS A 25 3.788 -11.047 -2.494 1.00 0.00 O ATOM 418 CB HIS A 25 1.242 -8.961 -1.976 1.00 0.00 C ATOM 419 CG HIS A 25 0.254 -8.227 -1.061 1.00 0.00 C ATOM 420 ND1 HIS A 25 -0.212 -8.657 0.067 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.358 -6.994 -1.234 1.00 0.00 C ATOM 422 CE1 HIS A 25 -1.039 -7.788 0.562 1.00 0.00 C ATOM 423 NE2 HIS A 25 -1.155 -6.742 -0.219 1.00 0.00 N ATOM 0 H HIS A 25 3.146 -7.333 -1.236 1.00 0.00 H new ATOM 0 HA HIS A 25 2.339 -10.111 -0.537 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.467 -8.324 -2.831 1.00 0.00 H new ATOM 0 HB3 HIS A 25 0.759 -9.858 -2.365 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.034 -9.546 0.502 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.203 -6.338 -2.078 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.564 -7.911 1.498 1.00 0.00 H new