USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 178 hydrogens (15 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 NoAdj-H: A 21 LYN HA : A 21 LYN CA : A 21 LYN N :(H bumps) USER MOD NoAdj-H: A 21 LYN H2 : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN NT : A 21 LYN C :(H bumps) USER MOD NoAdj-H: A 21 LYN H : A 21 LYN N : A 20 LYS C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.137 X(o=-0.14,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -141:sc= 0.418 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00518 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.672 K(o=-0.67,f=-1.8!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc=-0.00106 (180deg=-0.0142) USER MOD Single : A 21 LYN NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 1.300 0.447 1.459 1.00 0.00 N ATOM 2 CA HIS A 1 1.645 1.138 0.185 1.00 0.00 C ATOM 3 C HIS A 1 2.998 0.630 -0.320 1.00 0.00 C ATOM 4 O HIS A 1 3.074 -0.112 -1.279 1.00 0.00 O ATOM 5 CB HIS A 1 1.726 2.647 0.429 1.00 0.00 C ATOM 6 CG HIS A 1 1.828 3.363 -0.890 1.00 0.00 C ATOM 7 ND1 HIS A 1 2.127 4.714 -0.976 1.00 0.00 N ATOM 8 CD2 HIS A 1 1.673 2.930 -2.184 1.00 0.00 C ATOM 9 CE1 HIS A 1 2.143 5.043 -2.281 1.00 0.00 C ATOM 10 NE2 HIS A 1 1.873 3.993 -3.060 1.00 0.00 N ATOM 0 H1 HIS A 1 0.381 0.791 1.803 1.00 0.00 H new ATOM 0 H2 HIS A 1 1.246 -0.578 1.294 1.00 0.00 H new ATOM 0 H3 HIS A 1 2.032 0.645 2.171 1.00 0.00 H new ATOM 0 HA HIS A 1 0.877 0.931 -0.560 1.00 0.00 H new ATOM 0 HB2 HIS A 1 0.844 2.986 0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 1 2.591 2.880 1.049 1.00 0.00 H new ATOM 0 HD2 HIS A 1 1.433 1.919 -2.477 1.00 0.00 H new ATOM 0 HE1 HIS A 1 2.349 6.036 -2.653 1.00 0.00 H new ATOM 0 HE2 HIS A 1 1.824 3.974 -4.079 1.00 0.00 H new ATOM 20 N SER A 2 4.065 1.026 0.318 1.00 0.00 N ATOM 21 CA SER A 2 5.412 0.569 -0.122 1.00 0.00 C ATOM 22 C SER A 2 5.645 0.992 -1.579 1.00 0.00 C ATOM 23 O SER A 2 4.711 1.169 -2.335 1.00 0.00 O ATOM 24 CB SER A 2 5.494 -0.954 -0.017 1.00 0.00 C ATOM 25 OG SER A 2 4.832 -1.380 1.166 1.00 0.00 O ATOM 0 H SER A 2 4.061 1.648 1.127 1.00 0.00 H new ATOM 0 HA SER A 2 6.173 1.019 0.515 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.034 -1.415 -0.891 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.536 -1.273 0.001 1.00 0.00 H new ATOM 0 HG SER A 2 4.881 -2.356 1.235 1.00 0.00 H new ATOM 31 N ASP A 3 6.880 1.157 -1.981 1.00 0.00 N ATOM 32 CA ASP A 3 7.152 1.571 -3.390 1.00 0.00 C ATOM 33 C ASP A 3 8.666 1.731 -3.599 1.00 0.00 C ATOM 34 O ASP A 3 9.171 2.835 -3.643 1.00 0.00 O ATOM 35 CB ASP A 3 6.469 2.912 -3.655 1.00 0.00 C ATOM 36 CG ASP A 3 6.301 3.111 -5.163 1.00 0.00 C ATOM 37 OD1 ASP A 3 7.240 3.579 -5.786 1.00 0.00 O ATOM 38 OD2 ASP A 3 5.238 2.793 -5.668 1.00 0.00 O ATOM 0 H ASP A 3 7.707 1.024 -1.398 1.00 0.00 H new ATOM 0 HA ASP A 3 6.769 0.813 -4.073 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.497 2.940 -3.163 1.00 0.00 H new ATOM 0 HB3 ASP A 3 7.063 3.724 -3.234 1.00 0.00 H new ATOM 43 N GLY A 4 9.405 0.653 -3.719 1.00 0.00 N ATOM 44 CA GLY A 4 10.880 0.794 -3.911 1.00 0.00 C ATOM 45 C GLY A 4 11.489 1.317 -2.613 1.00 0.00 C ATOM 46 O GLY A 4 11.520 0.625 -1.616 1.00 0.00 O ATOM 0 H GLY A 4 9.055 -0.305 -3.693 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.321 -0.167 -4.176 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.091 1.479 -4.732 1.00 0.00 H new ATOM 50 N ILE A 5 11.960 2.539 -2.615 1.00 0.00 N ATOM 51 CA ILE A 5 12.558 3.122 -1.375 1.00 0.00 C ATOM 52 C ILE A 5 11.753 2.673 -0.151 1.00 0.00 C ATOM 53 O ILE A 5 12.275 2.573 0.940 1.00 0.00 O ATOM 54 CB ILE A 5 12.549 4.650 -1.483 1.00 0.00 C ATOM 55 CG1 ILE A 5 12.700 5.279 -0.092 1.00 0.00 C ATOM 56 CG2 ILE A 5 11.231 5.103 -2.106 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.544 6.797 -0.198 1.00 0.00 C ATOM 0 H ILE A 5 11.956 3.160 -3.424 1.00 0.00 H new ATOM 0 HA ILE A 5 13.585 2.775 -1.263 1.00 0.00 H new ATOM 0 HB ILE A 5 13.383 4.969 -2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.950 4.872 0.586 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.675 5.031 0.327 1.00 0.00 H new ATOM 0 HG21 ILE A 5 11.220 6.190 -2.185 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.129 4.666 -3.099 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.401 4.777 -1.479 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.651 7.244 0.790 1.00 0.00 H new ATOM 0 HD12 ILE A 5 13.311 7.196 -0.862 1.00 0.00 H new ATOM 0 HD13 ILE A 5 11.558 7.034 -0.598 1.00 0.00 H new ATOM 69 N PHE A 6 10.489 2.400 -0.319 1.00 0.00 N ATOM 70 CA PHE A 6 9.672 1.952 0.840 1.00 0.00 C ATOM 71 C PHE A 6 9.338 0.465 0.692 1.00 0.00 C ATOM 72 O PHE A 6 8.231 0.102 0.350 1.00 0.00 O ATOM 73 CB PHE A 6 8.378 2.758 0.889 1.00 0.00 C ATOM 74 CG PHE A 6 8.495 3.809 1.961 1.00 0.00 C ATOM 75 CD1 PHE A 6 9.332 4.913 1.767 1.00 0.00 C ATOM 76 CD2 PHE A 6 7.765 3.680 3.146 1.00 0.00 C ATOM 77 CE1 PHE A 6 9.440 5.891 2.762 1.00 0.00 C ATOM 78 CE2 PHE A 6 7.871 4.658 4.142 1.00 0.00 C ATOM 79 CZ PHE A 6 8.708 5.765 3.950 1.00 0.00 C ATOM 0 H PHE A 6 9.989 2.468 -1.206 1.00 0.00 H new ATOM 0 HA PHE A 6 10.236 2.106 1.760 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.189 3.225 -0.077 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.533 2.101 1.096 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.894 5.010 0.850 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.120 2.827 3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.087 6.743 2.614 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.308 4.559 5.058 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.789 6.521 4.717 1.00 0.00 H new ATOM 89 N THR A 7 10.282 -0.402 0.952 1.00 0.00 N ATOM 90 CA THR A 7 10.002 -1.858 0.830 1.00 0.00 C ATOM 91 C THR A 7 11.244 -2.649 1.244 1.00 0.00 C ATOM 92 O THR A 7 11.926 -2.294 2.184 1.00 0.00 O ATOM 93 CB THR A 7 9.618 -2.196 -0.614 1.00 0.00 C ATOM 94 OG1 THR A 7 9.277 -3.572 -0.700 1.00 0.00 O ATOM 95 CG2 THR A 7 10.789 -1.901 -1.549 1.00 0.00 C ATOM 0 H THR A 7 11.230 -0.163 1.242 1.00 0.00 H new ATOM 0 HA THR A 7 9.172 -2.125 1.484 1.00 0.00 H new ATOM 0 HB THR A 7 8.764 -1.586 -0.910 1.00 0.00 H new ATOM 0 HG1 THR A 7 9.621 -3.942 -1.539 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.507 -2.144 -2.573 1.00 0.00 H new ATOM 0 HG22 THR A 7 11.048 -0.844 -1.485 1.00 0.00 H new ATOM 0 HG23 THR A 7 11.649 -2.504 -1.257 1.00 0.00 H new ATOM 103 N ASP A 8 11.544 -3.722 0.565 1.00 0.00 N ATOM 104 CA ASP A 8 12.738 -4.520 0.951 1.00 0.00 C ATOM 105 C ASP A 8 13.918 -4.178 0.041 1.00 0.00 C ATOM 106 O ASP A 8 14.946 -3.725 0.502 1.00 0.00 O ATOM 107 CB ASP A 8 12.416 -6.009 0.835 1.00 0.00 C ATOM 108 CG ASP A 8 13.700 -6.824 0.994 1.00 0.00 C ATOM 109 OD1 ASP A 8 14.348 -6.679 2.017 1.00 0.00 O ATOM 110 OD2 ASP A 8 14.014 -7.581 0.089 1.00 0.00 O ATOM 0 H ASP A 8 11.018 -4.077 -0.234 1.00 0.00 H new ATOM 0 HA ASP A 8 13.006 -4.283 1.981 1.00 0.00 H new ATOM 0 HB2 ASP A 8 11.694 -6.296 1.599 1.00 0.00 H new ATOM 0 HB3 ASP A 8 11.957 -6.218 -0.131 1.00 0.00 H new ATOM 115 N SER A 9 13.783 -4.404 -1.242 1.00 0.00 N ATOM 116 CA SER A 9 14.907 -4.098 -2.179 1.00 0.00 C ATOM 117 C SER A 9 15.619 -2.814 -1.741 1.00 0.00 C ATOM 118 O SER A 9 16.780 -2.826 -1.389 1.00 0.00 O ATOM 119 CB SER A 9 14.370 -3.906 -3.591 1.00 0.00 C ATOM 120 OG SER A 9 13.025 -3.449 -3.529 1.00 0.00 O ATOM 0 H SER A 9 12.945 -4.786 -1.680 1.00 0.00 H new ATOM 0 HA SER A 9 15.609 -4.932 -2.163 1.00 0.00 H new ATOM 0 HB2 SER A 9 14.985 -3.186 -4.131 1.00 0.00 H new ATOM 0 HB3 SER A 9 14.421 -4.845 -4.142 1.00 0.00 H new ATOM 0 HG SER A 9 12.680 -3.324 -4.438 1.00 0.00 H new ATOM 126 N TYR A 10 14.934 -1.704 -1.755 1.00 0.00 N ATOM 127 CA TYR A 10 15.578 -0.432 -1.335 1.00 0.00 C ATOM 128 C TYR A 10 16.377 -0.672 -0.051 1.00 0.00 C ATOM 129 O TYR A 10 17.539 -0.334 0.044 1.00 0.00 O ATOM 130 CB TYR A 10 14.486 0.634 -1.122 1.00 0.00 C ATOM 131 CG TYR A 10 14.408 1.074 0.329 1.00 0.00 C ATOM 132 CD1 TYR A 10 13.573 0.391 1.223 1.00 0.00 C ATOM 133 CD2 TYR A 10 15.173 2.159 0.777 1.00 0.00 C ATOM 134 CE1 TYR A 10 13.500 0.793 2.561 1.00 0.00 C ATOM 135 CE2 TYR A 10 15.100 2.560 2.116 1.00 0.00 C ATOM 136 CZ TYR A 10 14.264 1.878 3.008 1.00 0.00 C ATOM 137 OH TYR A 10 14.193 2.274 4.328 1.00 0.00 O ATOM 0 H TYR A 10 13.958 -1.625 -2.039 1.00 0.00 H new ATOM 0 HA TYR A 10 16.265 -0.077 -2.104 1.00 0.00 H new ATOM 0 HB2 TYR A 10 14.692 1.498 -1.754 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.521 0.234 -1.434 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.985 -0.447 0.879 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.819 2.686 0.090 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.855 0.267 3.249 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.689 3.397 2.461 1.00 0.00 H new ATOM 0 HH TYR A 10 14.786 3.041 4.472 1.00 0.00 H new ATOM 147 N SER A 11 15.758 -1.253 0.935 1.00 0.00 N ATOM 148 CA SER A 11 16.475 -1.516 2.207 1.00 0.00 C ATOM 149 C SER A 11 17.807 -2.196 1.889 1.00 0.00 C ATOM 150 O SER A 11 18.858 -1.753 2.309 1.00 0.00 O ATOM 151 CB SER A 11 15.610 -2.415 3.086 1.00 0.00 C ATOM 152 OG SER A 11 16.321 -2.739 4.274 1.00 0.00 O ATOM 0 H SER A 11 14.785 -1.557 0.914 1.00 0.00 H new ATOM 0 HA SER A 11 16.669 -0.585 2.739 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.676 -1.910 3.334 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.347 -3.325 2.547 1.00 0.00 H new ATOM 0 HG SER A 11 15.766 -3.315 4.840 1.00 0.00 H new ATOM 158 N ARG A 12 17.775 -3.255 1.128 1.00 0.00 N ATOM 159 CA ARG A 12 19.043 -3.946 0.760 1.00 0.00 C ATOM 160 C ARG A 12 19.792 -3.079 -0.253 1.00 0.00 C ATOM 161 O ARG A 12 20.990 -3.185 -0.421 1.00 0.00 O ATOM 162 CB ARG A 12 18.724 -5.315 0.141 1.00 0.00 C ATOM 163 CG ARG A 12 18.204 -5.151 -1.290 1.00 0.00 C ATOM 164 CD ARG A 12 18.300 -6.490 -2.022 1.00 0.00 C ATOM 165 NE ARG A 12 17.508 -7.516 -1.287 1.00 0.00 N ATOM 166 CZ ARG A 12 17.599 -8.774 -1.622 1.00 0.00 C ATOM 167 NH1 ARG A 12 17.480 -9.127 -2.872 1.00 0.00 N ATOM 168 NH2 ARG A 12 17.809 -9.680 -0.705 1.00 0.00 N ATOM 0 H ARG A 12 16.926 -3.672 0.745 1.00 0.00 H new ATOM 0 HA ARG A 12 19.659 -4.097 1.646 1.00 0.00 H new ATOM 0 HB2 ARG A 12 19.619 -5.937 0.139 1.00 0.00 H new ATOM 0 HB3 ARG A 12 17.979 -5.830 0.748 1.00 0.00 H new ATOM 0 HG2 ARG A 12 17.170 -4.805 -1.276 1.00 0.00 H new ATOM 0 HG3 ARG A 12 18.786 -4.394 -1.816 1.00 0.00 H new ATOM 0 HD2 ARG A 12 17.926 -6.387 -3.041 1.00 0.00 H new ATOM 0 HD3 ARG A 12 19.342 -6.803 -2.095 1.00 0.00 H new ATOM 0 HE ARG A 12 16.895 -7.235 -0.522 1.00 0.00 H new ATOM 0 HH11 ARG A 12 17.316 -8.420 -3.588 1.00 0.00 H new ATOM 0 HH12 ARG A 12 17.551 -10.110 -3.133 1.00 0.00 H new ATOM 0 HH21 ARG A 12 17.902 -9.404 0.273 1.00 0.00 H new ATOM 0 HH22 ARG A 12 17.880 -10.663 -0.966 1.00 0.00 H new ATOM 182 N TYR A 13 19.079 -2.222 -0.931 1.00 0.00 N ATOM 183 CA TYR A 13 19.715 -1.335 -1.943 1.00 0.00 C ATOM 184 C TYR A 13 20.152 -0.029 -1.261 1.00 0.00 C ATOM 185 O TYR A 13 20.690 0.862 -1.889 1.00 0.00 O ATOM 186 CB TYR A 13 18.690 -1.075 -3.070 1.00 0.00 C ATOM 187 CG TYR A 13 18.616 0.394 -3.437 1.00 0.00 C ATOM 188 CD1 TYR A 13 18.056 1.315 -2.543 1.00 0.00 C ATOM 189 CD2 TYR A 13 19.105 0.828 -4.673 1.00 0.00 C ATOM 190 CE1 TYR A 13 17.988 2.670 -2.886 1.00 0.00 C ATOM 191 CE2 TYR A 13 19.037 2.183 -5.017 1.00 0.00 C ATOM 192 CZ TYR A 13 18.479 3.104 -4.123 1.00 0.00 C ATOM 193 OH TYR A 13 18.411 4.440 -4.462 1.00 0.00 O ATOM 0 H TYR A 13 18.072 -2.098 -0.825 1.00 0.00 H new ATOM 0 HA TYR A 13 20.601 -1.799 -2.376 1.00 0.00 H new ATOM 0 HB2 TYR A 13 18.963 -1.656 -3.951 1.00 0.00 H new ATOM 0 HB3 TYR A 13 17.706 -1.420 -2.753 1.00 0.00 H new ATOM 0 HD1 TYR A 13 17.677 0.980 -1.589 1.00 0.00 H new ATOM 0 HD2 TYR A 13 19.535 0.117 -5.363 1.00 0.00 H new ATOM 0 HE1 TYR A 13 17.557 3.381 -2.197 1.00 0.00 H new ATOM 0 HE2 TYR A 13 19.415 2.518 -5.972 1.00 0.00 H new ATOM 0 HH TYR A 13 18.796 4.571 -5.353 1.00 0.00 H new ATOM 203 N ARG A 14 19.921 0.089 0.019 1.00 0.00 N ATOM 204 CA ARG A 14 20.318 1.333 0.741 1.00 0.00 C ATOM 205 C ARG A 14 21.513 1.043 1.654 1.00 0.00 C ATOM 206 O ARG A 14 22.620 1.465 1.388 1.00 0.00 O ATOM 207 CB ARG A 14 19.141 1.829 1.584 1.00 0.00 C ATOM 208 CG ARG A 14 19.141 3.358 1.612 1.00 0.00 C ATOM 209 CD ARG A 14 18.385 3.846 2.849 1.00 0.00 C ATOM 210 NE ARG A 14 19.360 4.256 3.898 1.00 0.00 N ATOM 211 CZ ARG A 14 19.001 5.094 4.831 1.00 0.00 C ATOM 212 NH1 ARG A 14 17.864 4.932 5.452 1.00 0.00 N ATOM 213 NH2 ARG A 14 19.778 6.095 5.144 1.00 0.00 N ATOM 0 H ARG A 14 19.474 -0.623 0.597 1.00 0.00 H new ATOM 0 HA ARG A 14 20.597 2.097 0.016 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.202 1.462 1.168 1.00 0.00 H new ATOM 0 HB3 ARG A 14 19.215 1.436 2.598 1.00 0.00 H new ATOM 0 HG2 ARG A 14 20.165 3.732 1.627 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.672 3.749 0.709 1.00 0.00 H new ATOM 0 HD2 ARG A 14 17.742 4.686 2.587 1.00 0.00 H new ATOM 0 HD3 ARG A 14 17.738 3.055 3.228 1.00 0.00 H new ATOM 0 HE ARG A 14 20.309 3.881 3.887 1.00 0.00 H new ATOM 0 HH11 ARG A 14 17.256 4.150 5.208 1.00 0.00 H new ATOM 0 HH12 ARG A 14 17.583 5.587 6.182 1.00 0.00 H new ATOM 0 HH21 ARG A 14 20.666 6.222 4.659 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.497 6.750 5.874 1.00 0.00 H new ATOM 227 N LYS A 15 21.292 0.332 2.732 1.00 0.00 N ATOM 228 CA LYS A 15 22.410 0.015 3.672 1.00 0.00 C ATOM 229 C LYS A 15 23.685 -0.286 2.879 1.00 0.00 C ATOM 230 O LYS A 15 24.755 0.185 3.207 1.00 0.00 O ATOM 231 CB LYS A 15 22.045 -1.210 4.519 1.00 0.00 C ATOM 232 CG LYS A 15 20.567 -1.152 4.919 1.00 0.00 C ATOM 233 CD LYS A 15 20.215 0.259 5.395 1.00 0.00 C ATOM 234 CE LYS A 15 19.033 0.191 6.363 1.00 0.00 C ATOM 235 NZ LYS A 15 19.069 1.368 7.276 1.00 0.00 N ATOM 0 H LYS A 15 20.383 -0.043 3.002 1.00 0.00 H new ATOM 0 HA LYS A 15 22.578 0.873 4.323 1.00 0.00 H new ATOM 0 HB2 LYS A 15 22.242 -2.123 3.956 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.670 -1.244 5.411 1.00 0.00 H new ATOM 0 HG2 LYS A 15 19.940 -1.427 4.071 1.00 0.00 H new ATOM 0 HG3 LYS A 15 20.366 -1.874 5.711 1.00 0.00 H new ATOM 0 HD2 LYS A 15 21.075 0.714 5.886 1.00 0.00 H new ATOM 0 HD3 LYS A 15 19.965 0.890 4.542 1.00 0.00 H new ATOM 0 HE2 LYS A 15 18.095 0.177 5.808 1.00 0.00 H new ATOM 0 HE3 LYS A 15 19.075 -0.732 6.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 18.265 1.322 7.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 19.958 1.362 7.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 19.009 2.243 6.717 1.00 0.00 H new ATOM 249 N GLN A 16 23.578 -1.068 1.839 1.00 0.00 N ATOM 250 CA GLN A 16 24.786 -1.397 1.026 1.00 0.00 C ATOM 251 C GLN A 16 25.612 -0.129 0.809 1.00 0.00 C ATOM 252 O GLN A 16 26.807 -0.109 1.028 1.00 0.00 O ATOM 253 CB GLN A 16 24.360 -1.964 -0.332 1.00 0.00 C ATOM 254 CG GLN A 16 23.843 -3.393 -0.153 1.00 0.00 C ATOM 255 CD GLN A 16 24.881 -4.219 0.608 1.00 0.00 C ATOM 256 OE1 GLN A 16 26.068 -4.001 0.469 1.00 0.00 O ATOM 257 NE2 GLN A 16 24.482 -5.167 1.411 1.00 0.00 N ATOM 0 H GLN A 16 22.709 -1.493 1.517 1.00 0.00 H new ATOM 0 HA GLN A 16 25.384 -2.140 1.555 1.00 0.00 H new ATOM 0 HB2 GLN A 16 23.583 -1.338 -0.771 1.00 0.00 H new ATOM 0 HB3 GLN A 16 25.204 -1.956 -1.022 1.00 0.00 H new ATOM 0 HG2 GLN A 16 22.899 -3.384 0.392 1.00 0.00 H new ATOM 0 HG3 GLN A 16 23.645 -3.844 -1.125 1.00 0.00 H new ATOM 0 HE21 GLN A 16 23.485 -5.350 1.528 1.00 0.00 H new ATOM 0 HE22 GLN A 16 25.167 -5.725 1.922 1.00 0.00 H new ATOM 266 N MET A 17 24.984 0.931 0.378 1.00 0.00 N ATOM 267 CA MET A 17 25.732 2.200 0.146 1.00 0.00 C ATOM 268 C MET A 17 26.701 2.445 1.302 1.00 0.00 C ATOM 269 O MET A 17 27.898 2.294 1.161 1.00 0.00 O ATOM 270 CB MET A 17 24.744 3.364 0.051 1.00 0.00 C ATOM 271 CG MET A 17 23.761 3.109 -1.093 1.00 0.00 C ATOM 272 SD MET A 17 24.679 2.883 -2.637 1.00 0.00 S ATOM 273 CE MET A 17 23.246 2.759 -3.735 1.00 0.00 C ATOM 0 H MET A 17 23.985 0.973 0.176 1.00 0.00 H new ATOM 0 HA MET A 17 26.294 2.123 -0.785 1.00 0.00 H new ATOM 0 HB2 MET A 17 24.203 3.473 0.991 1.00 0.00 H new ATOM 0 HB3 MET A 17 25.281 4.297 -0.118 1.00 0.00 H new ATOM 0 HG2 MET A 17 23.161 2.224 -0.881 1.00 0.00 H new ATOM 0 HG3 MET A 17 23.070 3.947 -1.187 1.00 0.00 H new ATOM 0 HE1 MET A 17 23.585 2.614 -4.761 1.00 0.00 H new ATOM 0 HE2 MET A 17 22.629 1.913 -3.433 1.00 0.00 H new ATOM 0 HE3 MET A 17 22.660 3.676 -3.673 1.00 0.00 H new ATOM 283 N ALA A 18 26.195 2.824 2.443 1.00 0.00 N ATOM 284 CA ALA A 18 27.089 3.080 3.607 1.00 0.00 C ATOM 285 C ALA A 18 28.144 1.980 3.690 1.00 0.00 C ATOM 286 O ALA A 18 29.330 2.243 3.653 1.00 0.00 O ATOM 287 CB ALA A 18 26.262 3.093 4.892 1.00 0.00 C ATOM 0 H ALA A 18 25.201 2.968 2.620 1.00 0.00 H new ATOM 0 HA ALA A 18 27.580 4.045 3.483 1.00 0.00 H new ATOM 0 HB1 ALA A 18 26.916 3.280 5.744 1.00 0.00 H new ATOM 0 HB2 ALA A 18 25.510 3.879 4.832 1.00 0.00 H new ATOM 0 HB3 ALA A 18 25.770 2.129 5.018 1.00 0.00 H new ATOM 293 N VAL A 19 27.717 0.754 3.804 1.00 0.00 N ATOM 294 CA VAL A 19 28.688 -0.380 3.889 1.00 0.00 C ATOM 295 C VAL A 19 29.861 -0.124 2.929 1.00 0.00 C ATOM 296 O VAL A 19 31.010 -0.134 3.326 1.00 0.00 O ATOM 297 CB VAL A 19 27.977 -1.694 3.517 1.00 0.00 C ATOM 298 CG1 VAL A 19 28.992 -2.724 3.012 1.00 0.00 C ATOM 299 CG2 VAL A 19 27.270 -2.260 4.753 1.00 0.00 C ATOM 0 H VAL A 19 26.734 0.484 3.842 1.00 0.00 H new ATOM 0 HA VAL A 19 29.072 -0.459 4.906 1.00 0.00 H new ATOM 0 HB VAL A 19 27.251 -1.488 2.730 1.00 0.00 H new ATOM 0 HG11 VAL A 19 28.475 -3.648 2.753 1.00 0.00 H new ATOM 0 HG12 VAL A 19 29.499 -2.333 2.130 1.00 0.00 H new ATOM 0 HG13 VAL A 19 29.725 -2.926 3.793 1.00 0.00 H new ATOM 0 HG21 VAL A 19 26.766 -3.190 4.490 1.00 0.00 H new ATOM 0 HG22 VAL A 19 28.004 -2.453 5.535 1.00 0.00 H new ATOM 0 HG23 VAL A 19 26.536 -1.540 5.114 1.00 0.00 H new ATOM 309 N LYS A 20 29.585 0.107 1.672 1.00 0.00 N ATOM 310 CA LYS A 20 30.687 0.362 0.702 1.00 0.00 C ATOM 311 C LYS A 20 31.093 1.836 0.768 1.00 0.00 C ATOM 312 O LYS A 20 31.225 2.499 -0.241 1.00 0.00 O ATOM 313 CB LYS A 20 30.208 0.028 -0.712 1.00 0.00 C ATOM 314 CG LYS A 20 29.479 -1.317 -0.700 1.00 0.00 C ATOM 315 CD LYS A 20 28.580 -1.424 -1.932 1.00 0.00 C ATOM 316 CE LYS A 20 27.513 -0.328 -1.883 1.00 0.00 C ATOM 317 NZ LYS A 20 27.695 0.594 -3.040 1.00 0.00 N ATOM 0 H LYS A 20 28.645 0.130 1.277 1.00 0.00 H new ATOM 0 HA LYS A 20 31.544 -0.263 0.953 1.00 0.00 H new ATOM 0 HB2 LYS A 20 29.543 0.811 -1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.057 -0.012 -1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 20 30.201 -2.133 -0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.882 -1.411 0.207 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.176 -1.326 -2.839 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.107 -2.405 -1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 20 26.518 -0.772 -1.911 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.588 0.226 -0.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 27.037 1.395 -2.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 28.673 0.949 -3.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 27.502 0.083 -3.925 1.00 0.00 H new HETATM 331 N LYN A 21 31.292 2.355 1.950 1.00 0.00 N HETATM 332 CA LYN A 21 31.689 3.785 2.078 1.00 0.00 C HETATM 333 CB LYN A 21 30.469 4.620 2.475 1.00 0.00 C HETATM 334 CG LYN A 21 29.408 4.529 1.377 1.00 0.00 C HETATM 335 CD LYN A 21 29.248 5.895 0.707 1.00 0.00 C HETATM 336 CE LYN A 21 28.709 6.903 1.724 1.00 0.00 C HETATM 337 NZ LYN A 21 29.212 8.265 1.388 1.00 0.00 N HETATM 338 C LYN A 21 32.771 3.921 3.151 1.00 0.00 C HETATM 339 O LYN A 21 32.858 4.928 3.825 1.00 0.00 O HETATM 340 NT LYN A 21 33.608 2.938 3.341 1.00 0.00 N HETATM 0 HZ3 LYN A 21 28.853 8.937 2.066 1.00 0.00 H new HETATM 0 HZ2 LYN A 21 30.232 8.268 1.415 1.00 0.00 H new HETATM 0 HZ1 LYN A 21 28.896 8.524 0.453 1.00 0.00 H new HETATM 0 HG3 LYN A 21 29.697 3.781 0.638 1.00 0.00 H new HETATM 0 HG2 LYN A 21 28.457 4.207 1.801 1.00 0.00 H new HETATM 0 HE3 LYN A 21 27.619 6.894 1.718 1.00 0.00 H new HETATM 0 HE2 LYN A 21 29.024 6.625 2.730 1.00 0.00 H new HETATM 0 HD3 LYN A 21 30.207 6.235 0.316 1.00 0.00 H new HETATM 0 HD2 LYN A 21 28.567 5.818 -0.141 1.00 0.00 H new HETATM 0 HB3 LYN A 21 30.061 4.261 3.420 1.00 0.00 H new HETATM 0 HB2 LYN A 21 30.761 5.659 2.628 1.00 0.00 H new HETATM 0 HA LYN A 21 32.078 4.140 1.124 1.00 0.00 H new HETATM 0 H2 LYN A 21 34.326 2.388 2.870 1.00 0.00 H new TER 356 LYN A 21