USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 194 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 Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.372 X(o=-0.37,f=-0.18) USER MOD Single : A 4 HIS : no HD1:sc= -0.5 X(o=-0.5,f=-0.051) USER MOD Single : A 11 HIS : no HD1:sc= -0.0409 X(o=-0.041,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 99:sc= 1.01 USER MOD Single : A 17 HIS : no HD1:sc= -0.165 X(o=-0.17,f=-0.31) USER MOD Single : A 21 THR OG1 : rot 83:sc= 0.796 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -3.298 14.654 -1.658 1.00 0.00 N ATOM 2 CA PHE A 1 -2.121 13.929 -2.219 1.00 0.00 C ATOM 3 C PHE A 1 -1.306 13.290 -1.092 1.00 0.00 C ATOM 4 O PHE A 1 -1.263 12.083 -0.952 1.00 0.00 O ATOM 5 CB PHE A 1 -1.298 15.003 -2.933 1.00 0.00 C ATOM 6 CG PHE A 1 -0.202 14.346 -3.736 1.00 0.00 C ATOM 7 CD1 PHE A 1 -0.523 13.389 -4.707 1.00 0.00 C ATOM 8 CD2 PHE A 1 1.135 14.694 -3.512 1.00 0.00 C ATOM 9 CE1 PHE A 1 0.493 12.780 -5.452 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.152 14.085 -4.257 1.00 0.00 C ATOM 11 CZ PHE A 1 1.831 13.129 -5.227 1.00 0.00 C ATOM 0 H1 PHE A 1 -3.843 15.083 -2.433 1.00 0.00 H new ATOM 0 H2 PHE A 1 -3.902 13.986 -1.139 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.970 15.399 -1.011 1.00 0.00 H new ATOM 0 HA PHE A 1 -2.415 13.125 -2.893 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -1.940 15.593 -3.588 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -0.868 15.691 -2.205 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -1.555 13.121 -4.881 1.00 0.00 H new ATOM 0 HD2 PHE A 1 1.382 15.433 -2.764 1.00 0.00 H new ATOM 0 HE1 PHE A 1 0.246 12.041 -6.200 1.00 0.00 H new ATOM 0 HE2 PHE A 1 3.184 14.353 -4.083 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.615 12.660 -5.803 1.00 0.00 H new ATOM 23 N PHE A 2 -0.661 14.089 -0.287 1.00 0.00 N ATOM 24 CA PHE A 2 0.150 13.526 0.831 1.00 0.00 C ATOM 25 C PHE A 2 -0.647 12.445 1.568 1.00 0.00 C ATOM 26 O PHE A 2 -0.087 11.547 2.165 1.00 0.00 O ATOM 27 CB PHE A 2 0.430 14.711 1.754 1.00 0.00 C ATOM 28 CG PHE A 2 1.919 14.942 1.840 1.00 0.00 C ATOM 29 CD1 PHE A 2 2.724 14.058 2.568 1.00 0.00 C ATOM 30 CD2 PHE A 2 2.496 16.041 1.190 1.00 0.00 C ATOM 31 CE1 PHE A 2 4.105 14.272 2.647 1.00 0.00 C ATOM 32 CE2 PHE A 2 3.878 16.254 1.269 1.00 0.00 C ATOM 33 CZ PHE A 2 4.682 15.369 1.997 1.00 0.00 C ATOM 0 H PHE A 2 -0.660 15.107 -0.354 1.00 0.00 H new ATOM 0 HA PHE A 2 1.070 13.059 0.480 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -0.066 15.605 1.376 1.00 0.00 H new ATOM 0 HB3 PHE A 2 0.024 14.516 2.747 1.00 0.00 H new ATOM 0 HD1 PHE A 2 2.279 13.211 3.069 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.875 16.723 0.628 1.00 0.00 H new ATOM 0 HE1 PHE A 2 4.726 13.590 3.210 1.00 0.00 H new ATOM 0 HE2 PHE A 2 4.323 17.101 0.768 1.00 0.00 H new ATOM 0 HZ PHE A 2 5.748 15.533 2.057 1.00 0.00 H new ATOM 43 N HIS A 3 -1.948 12.523 1.527 1.00 0.00 N ATOM 44 CA HIS A 3 -2.778 11.499 2.224 1.00 0.00 C ATOM 45 C HIS A 3 -2.672 10.155 1.503 1.00 0.00 C ATOM 46 O HIS A 3 -2.421 9.131 2.106 1.00 0.00 O ATOM 47 CB HIS A 3 -4.209 12.034 2.156 1.00 0.00 C ATOM 48 CG HIS A 3 -4.837 11.968 3.521 1.00 0.00 C ATOM 49 ND1 HIS A 3 -6.181 11.684 3.704 1.00 0.00 N ATOM 50 CD2 HIS A 3 -4.318 12.149 4.780 1.00 0.00 C ATOM 51 CE1 HIS A 3 -6.422 11.700 5.028 1.00 0.00 C ATOM 52 NE2 HIS A 3 -5.321 11.980 5.729 1.00 0.00 N ATOM 0 H HIS A 3 -2.473 13.251 1.042 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.454 11.334 3.252 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -4.207 13.062 1.795 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -4.794 11.448 1.447 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.288 12.386 5.000 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -7.389 11.509 5.470 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -5.234 12.054 6.743 1.00 0.00 H new ATOM 60 N HIS A 4 -2.861 10.154 0.214 1.00 0.00 N ATOM 61 CA HIS A 4 -2.772 8.880 -0.555 1.00 0.00 C ATOM 62 C HIS A 4 -1.489 8.133 -0.193 1.00 0.00 C ATOM 63 O HIS A 4 -1.523 7.019 0.292 1.00 0.00 O ATOM 64 CB HIS A 4 -2.751 9.308 -2.022 1.00 0.00 C ATOM 65 CG HIS A 4 -4.075 9.920 -2.385 1.00 0.00 C ATOM 66 ND1 HIS A 4 -4.252 10.671 -3.536 1.00 0.00 N ATOM 67 CD2 HIS A 4 -5.298 9.902 -1.759 1.00 0.00 C ATOM 68 CE1 HIS A 4 -5.536 11.071 -3.569 1.00 0.00 C ATOM 69 NE2 HIS A 4 -6.218 10.629 -2.508 1.00 0.00 N ATOM 0 H HIS A 4 -3.074 10.982 -0.343 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.601 8.206 -0.339 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.948 10.026 -2.191 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.549 8.448 -2.660 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.513 9.400 -0.827 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.963 11.675 -4.356 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.202 10.790 -2.293 1.00 0.00 H new ATOM 77 N ILE A 5 -0.360 8.739 -0.422 1.00 0.00 N ATOM 78 CA ILE A 5 0.930 8.068 -0.089 1.00 0.00 C ATOM 79 C ILE A 5 0.823 7.378 1.269 1.00 0.00 C ATOM 80 O ILE A 5 1.087 6.199 1.405 1.00 0.00 O ATOM 81 CB ILE A 5 1.960 9.195 -0.036 1.00 0.00 C ATOM 82 CG1 ILE A 5 1.931 9.970 -1.354 1.00 0.00 C ATOM 83 CG2 ILE A 5 3.355 8.605 0.177 1.00 0.00 C ATOM 84 CD1 ILE A 5 1.519 11.418 -1.086 1.00 0.00 C ATOM 0 H ILE A 5 -0.272 9.671 -0.826 1.00 0.00 H new ATOM 0 HA ILE A 5 1.201 7.304 -0.817 1.00 0.00 H new ATOM 0 HB ILE A 5 1.722 9.867 0.789 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.913 9.942 -1.826 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.230 9.504 -2.047 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.089 9.410 0.215 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.376 8.051 1.115 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.596 7.933 -0.647 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.498 11.970 -2.026 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.528 11.436 -0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.237 11.881 -0.409 1.00 0.00 H new ATOM 96 N PHE A 6 0.430 8.105 2.274 1.00 0.00 N ATOM 97 CA PHE A 6 0.297 7.497 3.629 1.00 0.00 C ATOM 98 C PHE A 6 -0.595 6.255 3.558 1.00 0.00 C ATOM 99 O PHE A 6 -0.439 5.320 4.319 1.00 0.00 O ATOM 100 CB PHE A 6 -0.355 8.580 4.490 1.00 0.00 C ATOM 101 CG PHE A 6 -0.226 8.209 5.947 1.00 0.00 C ATOM 102 CD1 PHE A 6 -1.082 7.253 6.504 1.00 0.00 C ATOM 103 CD2 PHE A 6 0.750 8.822 6.742 1.00 0.00 C ATOM 104 CE1 PHE A 6 -0.962 6.909 7.856 1.00 0.00 C ATOM 105 CE2 PHE A 6 0.870 8.480 8.093 1.00 0.00 C ATOM 106 CZ PHE A 6 0.014 7.522 8.651 1.00 0.00 C ATOM 0 H PHE A 6 0.194 9.096 2.218 1.00 0.00 H new ATOM 0 HA PHE A 6 1.256 7.179 4.038 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.122 9.543 4.305 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.406 8.688 4.223 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.835 6.780 5.891 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.411 9.560 6.312 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.623 6.171 8.286 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.622 8.954 8.706 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.107 7.256 9.694 1.00 0.00 H new ATOM 116 N ARG A 7 -1.526 6.237 2.643 1.00 0.00 N ATOM 117 CA ARG A 7 -2.426 5.055 2.516 1.00 0.00 C ATOM 118 C ARG A 7 -1.696 3.917 1.800 1.00 0.00 C ATOM 119 O ARG A 7 -1.595 2.817 2.306 1.00 0.00 O ATOM 120 CB ARG A 7 -3.610 5.545 1.679 1.00 0.00 C ATOM 121 CG ARG A 7 -4.069 6.911 2.192 1.00 0.00 C ATOM 122 CD ARG A 7 -5.590 6.907 2.367 1.00 0.00 C ATOM 123 NE ARG A 7 -6.103 7.794 1.287 1.00 0.00 N ATOM 124 CZ ARG A 7 -6.580 7.275 0.189 1.00 0.00 C ATOM 125 NH1 ARG A 7 -6.209 6.080 -0.183 1.00 0.00 N ATOM 126 NH2 ARG A 7 -7.429 7.951 -0.539 1.00 0.00 N ATOM 0 H ARG A 7 -1.702 6.990 1.978 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.746 4.671 3.484 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -3.322 5.617 0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.430 4.829 1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -3.584 7.136 3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.775 7.692 1.491 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.995 5.899 2.276 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.875 7.278 3.351 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.082 8.807 1.405 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.546 5.552 0.385 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.582 5.674 -1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.719 8.885 -0.249 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.802 7.545 -1.397 1.00 0.00 H new ATOM 140 N ALA A 8 -1.185 4.173 0.628 1.00 0.00 N ATOM 141 CA ALA A 8 -0.458 3.105 -0.117 1.00 0.00 C ATOM 142 C ALA A 8 0.689 2.558 0.737 1.00 0.00 C ATOM 143 O ALA A 8 0.887 1.363 0.837 1.00 0.00 O ATOM 144 CB ALA A 8 0.086 3.794 -1.369 1.00 0.00 C ATOM 0 H ALA A 8 -1.239 5.074 0.153 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.102 2.261 -0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.636 3.071 -1.972 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.742 4.197 -1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.753 4.605 -1.077 1.00 0.00 H new ATOM 150 N ILE A 9 1.444 3.424 1.357 1.00 0.00 N ATOM 151 CA ILE A 9 2.576 2.955 2.207 1.00 0.00 C ATOM 152 C ILE A 9 2.085 1.896 3.199 1.00 0.00 C ATOM 153 O ILE A 9 2.381 0.725 3.070 1.00 0.00 O ATOM 154 CB ILE A 9 3.057 4.202 2.949 1.00 0.00 C ATOM 155 CG1 ILE A 9 3.762 5.139 1.965 1.00 0.00 C ATOM 156 CG2 ILE A 9 4.036 3.795 4.052 1.00 0.00 C ATOM 157 CD1 ILE A 9 4.301 6.358 2.717 1.00 0.00 C ATOM 0 H ILE A 9 1.326 4.436 1.312 1.00 0.00 H new ATOM 0 HA ILE A 9 3.373 2.498 1.621 1.00 0.00 H new ATOM 0 HB ILE A 9 2.202 4.713 3.392 1.00 0.00 H new ATOM 0 HG12 ILE A 9 4.578 4.615 1.469 1.00 0.00 H new ATOM 0 HG13 ILE A 9 3.067 5.456 1.187 1.00 0.00 H new ATOM 0 HG21 ILE A 9 4.379 4.684 4.581 1.00 0.00 H new ATOM 0 HG22 ILE A 9 3.537 3.126 4.753 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.891 3.284 3.609 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.803 7.025 2.016 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.475 6.887 3.193 1.00 0.00 H new ATOM 0 HD13 ILE A 9 5.010 6.032 3.478 1.00 0.00 H new ATOM 169 N VAL A 10 1.335 2.299 4.188 1.00 0.00 N ATOM 170 CA VAL A 10 0.824 1.315 5.184 1.00 0.00 C ATOM 171 C VAL A 10 0.236 0.099 4.463 1.00 0.00 C ATOM 172 O VAL A 10 0.360 -1.022 4.912 1.00 0.00 O ATOM 173 CB VAL A 10 -0.262 2.058 5.961 1.00 0.00 C ATOM 174 CG1 VAL A 10 -1.293 2.624 4.984 1.00 0.00 C ATOM 175 CG2 VAL A 10 -0.951 1.089 6.923 1.00 0.00 C ATOM 0 H VAL A 10 1.054 3.266 4.349 1.00 0.00 H new ATOM 0 HA VAL A 10 1.610 0.947 5.843 1.00 0.00 H new ATOM 0 HB VAL A 10 0.189 2.874 6.525 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.067 3.154 5.539 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.803 3.314 4.297 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.745 1.809 4.419 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.726 1.617 7.478 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.402 0.274 6.357 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.217 0.685 7.620 1.00 0.00 H new ATOM 185 N HIS A 11 -0.403 0.314 3.344 1.00 0.00 N ATOM 186 CA HIS A 11 -0.994 -0.830 2.594 1.00 0.00 C ATOM 187 C HIS A 11 0.100 -1.835 2.226 1.00 0.00 C ATOM 188 O HIS A 11 -0.077 -3.031 2.345 1.00 0.00 O ATOM 189 CB HIS A 11 -1.601 -0.208 1.335 1.00 0.00 C ATOM 190 CG HIS A 11 -3.083 -0.036 1.526 1.00 0.00 C ATOM 191 ND1 HIS A 11 -4.012 -0.689 0.731 1.00 0.00 N ATOM 192 CD2 HIS A 11 -3.811 0.713 2.417 1.00 0.00 C ATOM 193 CE1 HIS A 11 -5.235 -0.325 1.155 1.00 0.00 C ATOM 194 NE2 HIS A 11 -5.171 0.529 2.181 1.00 0.00 N ATOM 0 H HIS A 11 -0.541 1.231 2.918 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.739 -1.370 3.178 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.135 0.756 1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.406 -0.844 0.472 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.393 1.348 3.184 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.157 -0.680 0.719 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.950 0.954 2.683 1.00 0.00 H new ATOM 202 N VAL A 12 1.233 -1.357 1.788 1.00 0.00 N ATOM 203 CA VAL A 12 2.339 -2.286 1.420 1.00 0.00 C ATOM 204 C VAL A 12 2.679 -3.182 2.611 1.00 0.00 C ATOM 205 O VAL A 12 2.385 -4.361 2.621 1.00 0.00 O ATOM 206 CB VAL A 12 3.524 -1.381 1.082 1.00 0.00 C ATOM 207 CG1 VAL A 12 4.631 -2.210 0.431 1.00 0.00 C ATOM 208 CG2 VAL A 12 3.068 -0.288 0.120 1.00 0.00 C ATOM 0 H VAL A 12 1.440 -0.365 1.669 1.00 0.00 H new ATOM 0 HA VAL A 12 2.075 -2.937 0.587 1.00 0.00 H new ATOM 0 HB VAL A 12 3.906 -0.924 1.995 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.475 -1.564 0.190 1.00 0.00 H new ATOM 0 HG12 VAL A 12 4.955 -2.989 1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.253 -2.668 -0.483 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.911 0.359 -0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.686 -0.744 -0.793 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.281 0.303 0.588 1.00 0.00 H new ATOM 218 N ALA A 13 3.293 -2.627 3.616 1.00 0.00 N ATOM 219 CA ALA A 13 3.651 -3.439 4.814 1.00 0.00 C ATOM 220 C ALA A 13 2.443 -4.260 5.270 1.00 0.00 C ATOM 221 O ALA A 13 2.531 -5.455 5.468 1.00 0.00 O ATOM 222 CB ALA A 13 4.043 -2.420 5.883 1.00 0.00 C ATOM 0 H ALA A 13 3.564 -1.645 3.661 1.00 0.00 H new ATOM 0 HA ALA A 13 4.458 -4.143 4.611 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.321 -2.942 6.799 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.889 -1.830 5.531 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.199 -1.760 6.083 1.00 0.00 H new ATOM 228 N LYS A 14 1.313 -3.626 5.437 1.00 0.00 N ATOM 229 CA LYS A 14 0.100 -4.371 5.878 1.00 0.00 C ATOM 230 C LYS A 14 -0.089 -5.619 5.013 1.00 0.00 C ATOM 231 O LYS A 14 0.037 -6.734 5.479 1.00 0.00 O ATOM 232 CB LYS A 14 -1.059 -3.396 5.677 1.00 0.00 C ATOM 233 CG LYS A 14 -2.320 -3.961 6.331 1.00 0.00 C ATOM 234 CD LYS A 14 -2.037 -4.270 7.803 1.00 0.00 C ATOM 235 CE LYS A 14 -1.374 -3.057 8.461 1.00 0.00 C ATOM 236 NZ LYS A 14 -1.057 -3.497 9.849 1.00 0.00 N ATOM 0 H LYS A 14 1.178 -2.626 5.287 1.00 0.00 H new ATOM 0 HA LYS A 14 0.171 -4.707 6.912 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.813 -2.428 6.113 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.230 -3.233 4.613 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.137 -3.244 6.249 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.637 -4.866 5.813 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.965 -4.515 8.319 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.387 -5.142 7.884 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.472 -2.761 7.925 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.041 -2.195 8.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.599 -2.718 10.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.935 -3.766 10.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.415 -4.314 9.816 1.00 0.00 H new ATOM 250 N THR A 15 -0.384 -5.441 3.755 1.00 0.00 N ATOM 251 CA THR A 15 -0.572 -6.617 2.862 1.00 0.00 C ATOM 252 C THR A 15 0.639 -7.538 2.950 1.00 0.00 C ATOM 253 O THR A 15 0.509 -8.724 3.167 1.00 0.00 O ATOM 254 CB THR A 15 -0.662 -6.038 1.466 1.00 0.00 C ATOM 255 OG1 THR A 15 -1.405 -4.827 1.494 1.00 0.00 O ATOM 256 CG2 THR A 15 -1.339 -7.045 0.538 1.00 0.00 C ATOM 0 H THR A 15 -0.503 -4.532 3.308 1.00 0.00 H new ATOM 0 HA THR A 15 -1.453 -7.198 3.133 1.00 0.00 H new ATOM 0 HB THR A 15 0.342 -5.828 1.096 1.00 0.00 H new ATOM 0 HG1 THR A 15 -0.789 -4.065 1.501 1.00 0.00 H new ATOM 0 HG21 THR A 15 -1.404 -6.628 -0.467 1.00 0.00 H new ATOM 0 HG22 THR A 15 -0.755 -7.965 0.512 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.342 -7.262 0.906 1.00 0.00 H new ATOM 264 N ILE A 16 1.821 -7.003 2.789 1.00 0.00 N ATOM 265 CA ILE A 16 3.035 -7.858 2.880 1.00 0.00 C ATOM 266 C ILE A 16 2.893 -8.768 4.095 1.00 0.00 C ATOM 267 O ILE A 16 2.822 -9.974 3.980 1.00 0.00 O ATOM 268 CB ILE A 16 4.201 -6.873 3.045 1.00 0.00 C ATOM 269 CG1 ILE A 16 4.724 -6.484 1.664 1.00 0.00 C ATOM 270 CG2 ILE A 16 5.337 -7.521 3.847 1.00 0.00 C ATOM 271 CD1 ILE A 16 5.117 -7.752 0.908 1.00 0.00 C ATOM 0 H ILE A 16 1.995 -6.016 2.600 1.00 0.00 H new ATOM 0 HA ILE A 16 3.189 -8.497 2.010 1.00 0.00 H new ATOM 0 HB ILE A 16 3.848 -5.990 3.578 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.959 -5.938 1.112 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.584 -5.821 1.760 1.00 0.00 H new ATOM 0 HG21 ILE A 16 6.157 -6.811 3.956 1.00 0.00 H new ATOM 0 HG22 ILE A 16 4.970 -7.805 4.833 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.693 -8.408 3.323 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.492 -7.485 -0.080 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.894 -8.279 1.461 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.245 -8.398 0.803 1.00 0.00 H new ATOM 283 N HIS A 17 2.823 -8.192 5.257 1.00 0.00 N ATOM 284 CA HIS A 17 2.652 -9.021 6.474 1.00 0.00 C ATOM 285 C HIS A 17 1.417 -9.903 6.300 1.00 0.00 C ATOM 286 O HIS A 17 1.287 -10.939 6.921 1.00 0.00 O ATOM 287 CB HIS A 17 2.454 -8.026 7.619 1.00 0.00 C ATOM 288 CG HIS A 17 3.615 -8.118 8.570 1.00 0.00 C ATOM 289 ND1 HIS A 17 4.918 -8.293 8.132 1.00 0.00 N ATOM 290 CD2 HIS A 17 3.686 -8.060 9.940 1.00 0.00 C ATOM 291 CE1 HIS A 17 5.710 -8.333 9.219 1.00 0.00 C ATOM 292 NE2 HIS A 17 5.010 -8.196 10.348 1.00 0.00 N ATOM 0 H HIS A 17 2.877 -7.186 5.416 1.00 0.00 H new ATOM 0 HA HIS A 17 3.503 -9.675 6.667 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.373 -7.013 7.225 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.523 -8.240 8.144 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.842 -7.929 10.601 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.782 -8.460 9.183 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.368 -8.192 11.303 1.00 0.00 H new ATOM 300 N ARG A 18 0.513 -9.507 5.439 1.00 0.00 N ATOM 301 CA ARG A 18 -0.700 -10.339 5.211 1.00 0.00 C ATOM 302 C ARG A 18 -0.346 -11.488 4.268 1.00 0.00 C ATOM 303 O ARG A 18 -0.615 -12.640 4.543 1.00 0.00 O ATOM 304 CB ARG A 18 -1.719 -9.399 4.567 1.00 0.00 C ATOM 305 CG ARG A 18 -3.122 -9.988 4.718 1.00 0.00 C ATOM 306 CD ARG A 18 -3.855 -9.911 3.377 1.00 0.00 C ATOM 307 NE ARG A 18 -3.173 -10.910 2.509 1.00 0.00 N ATOM 308 CZ ARG A 18 -3.794 -12.004 2.163 1.00 0.00 C ATOM 309 NH1 ARG A 18 -4.569 -12.613 3.019 1.00 0.00 N ATOM 310 NH2 ARG A 18 -3.639 -12.490 0.962 1.00 0.00 N ATOM 0 H ARG A 18 0.565 -8.649 4.889 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.094 -10.776 6.128 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.673 -8.417 5.038 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.484 -9.258 3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.059 -11.024 5.051 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.677 -9.441 5.480 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.914 -10.145 3.492 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.794 -8.910 2.950 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.221 -10.739 2.185 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.689 -12.234 3.958 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.055 -13.468 2.749 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.032 -12.015 0.294 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.124 -13.345 0.691 1.00 0.00 H new ATOM 324 N LEU A 19 0.278 -11.181 3.163 1.00 0.00 N ATOM 325 CA LEU A 19 0.674 -12.252 2.211 1.00 0.00 C ATOM 326 C LEU A 19 1.819 -13.062 2.818 1.00 0.00 C ATOM 327 O LEU A 19 1.943 -14.249 2.595 1.00 0.00 O ATOM 328 CB LEU A 19 1.138 -11.517 0.953 1.00 0.00 C ATOM 329 CG LEU A 19 -0.074 -11.161 0.091 1.00 0.00 C ATOM 330 CD1 LEU A 19 0.222 -9.891 -0.710 1.00 0.00 C ATOM 331 CD2 LEU A 19 -0.369 -12.313 -0.873 1.00 0.00 C ATOM 0 H LEU A 19 0.530 -10.234 2.880 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.138 -12.945 1.989 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.680 -10.612 1.227 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.828 -12.143 0.387 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.938 -10.992 0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.642 -9.638 -1.324 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.433 -9.070 -0.025 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.086 -10.059 -1.352 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.233 -12.061 -1.488 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.496 -12.482 -1.514 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.581 -13.218 -0.304 1.00 0.00 H new ATOM 343 N VAL A 20 2.651 -12.422 3.595 1.00 0.00 N ATOM 344 CA VAL A 20 3.785 -13.151 4.231 1.00 0.00 C ATOM 345 C VAL A 20 3.269 -13.994 5.400 1.00 0.00 C ATOM 346 O VAL A 20 3.784 -15.056 5.687 1.00 0.00 O ATOM 347 CB VAL A 20 4.730 -12.057 4.729 1.00 0.00 C ATOM 348 CG1 VAL A 20 5.700 -12.642 5.758 1.00 0.00 C ATOM 349 CG2 VAL A 20 5.522 -11.492 3.548 1.00 0.00 C ATOM 0 H VAL A 20 2.594 -11.428 3.816 1.00 0.00 H new ATOM 0 HA VAL A 20 4.284 -13.832 3.541 1.00 0.00 H new ATOM 0 HB VAL A 20 4.147 -11.261 5.193 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.372 -11.859 6.111 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.138 -13.044 6.601 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.282 -13.440 5.297 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.196 -10.712 3.902 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.102 -12.290 3.084 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.833 -11.071 2.816 1.00 0.00 H new ATOM 359 N THR A 21 2.254 -13.528 6.073 1.00 0.00 N ATOM 360 CA THR A 21 1.701 -14.302 7.222 1.00 0.00 C ATOM 361 C THR A 21 0.781 -15.414 6.714 1.00 0.00 C ATOM 362 O THR A 21 0.645 -16.452 7.332 1.00 0.00 O ATOM 363 CB THR A 21 0.910 -13.284 8.044 1.00 0.00 C ATOM 364 OG1 THR A 21 1.812 -12.387 8.677 1.00 0.00 O ATOM 365 CG2 THR A 21 0.084 -14.012 9.105 1.00 0.00 C ATOM 0 H THR A 21 1.783 -12.645 5.878 1.00 0.00 H new ATOM 0 HA THR A 21 2.483 -14.781 7.812 1.00 0.00 H new ATOM 0 HB THR A 21 0.242 -12.727 7.387 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.061 -11.677 8.050 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.479 -13.285 9.690 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.607 -14.700 8.619 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.749 -14.571 9.764 1.00 0.00 H new ATOM 373 N GLY A 22 0.149 -15.207 5.592 1.00 0.00 N ATOM 374 CA GLY A 22 -0.762 -16.250 5.043 1.00 0.00 C ATOM 375 C GLY A 22 -2.090 -15.608 4.638 1.00 0.00 C ATOM 376 O GLY A 22 -2.823 -15.200 5.524 1.00 0.00 O ATOM 377 OXT GLY A 22 -2.353 -15.536 3.449 1.00 0.00 O ATOM 0 H GLY A 22 0.224 -14.359 5.031 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.302 -16.732 4.181 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.934 -17.026 5.789 1.00 0.00 H new TER 381 GLY A 22