USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 373 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 10 LYS NZ :NH3+ -155:sc= -0.0552 (180deg=0) USER MOD Set 1.2: A 14 MET CE :methyl -144:sc= -1.66 (180deg=-3.06!) USER MOD Single : A 15 LYS NZ :NH3+ 128:sc= 0.0905 (180deg=-0.0942) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.07 K(o=-1.1,f=-0.1) USER MOD Single : A 27 CYS SG : rot 150:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -134:sc= -1.46 (180deg=-4.04!) USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= -0.0814 (180deg=-0.403) USER MOD Single : A 33 THR OG1 : rot -140:sc= -0.0499 USER MOD Single : A 34 CYS SG : rot -133:sc= -2.42 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.474 X(o=-0.47,f=-0.052) USER MOD Single : A 46 HIS : no HE2:sc= -2.71! C(o=-2.7!,f=-3.2!) USER MOD Single : A 47 LYS NZ :NH3+ 163:sc= -0.0147 (180deg=-0.205) USER MOD Single : A 50 GLN : amide:sc= -1.42 K(o=-1.4,f=-5.8!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 10 8.288 9.375 2.544 1.00 0.00 N ATOM 89 CA LYS A 10 6.942 9.702 2.999 1.00 0.00 C ATOM 90 C LYS A 10 6.138 10.366 1.886 1.00 0.00 C ATOM 91 O LYS A 10 4.918 10.223 1.820 1.00 0.00 O ATOM 92 CB LYS A 10 7.003 10.625 4.218 1.00 0.00 C ATOM 93 CG LYS A 10 7.538 12.011 3.905 1.00 0.00 C ATOM 94 CD LYS A 10 6.941 13.061 4.828 1.00 0.00 C ATOM 95 CE LYS A 10 5.665 13.651 4.249 1.00 0.00 C ATOM 96 NZ LYS A 10 4.748 14.142 5.315 1.00 0.00 N ATOM 0 HA LYS A 10 6.445 8.773 3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.004 10.718 4.643 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.632 10.165 4.980 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.624 12.014 4.003 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.311 12.264 2.869 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.729 12.615 5.799 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.668 13.856 4.995 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.916 14.473 3.579 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.155 12.896 3.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.770 14.138 4.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.818 13.521 6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.015 15.111 5.583 1.00 0.00 H new ATOM 110 N GLU A 11 6.831 11.090 1.012 1.00 0.00 N ATOM 111 CA GLU A 11 6.180 11.775 -0.098 1.00 0.00 C ATOM 112 C GLU A 11 5.222 10.838 -0.828 1.00 0.00 C ATOM 113 O GLU A 11 4.081 11.201 -1.119 1.00 0.00 O ATOM 114 CB GLU A 11 7.225 12.316 -1.076 1.00 0.00 C ATOM 115 CG GLU A 11 6.627 13.083 -2.244 1.00 0.00 C ATOM 116 CD GLU A 11 7.587 13.210 -3.411 1.00 0.00 C ATOM 117 OE1 GLU A 11 8.811 13.255 -3.171 1.00 0.00 O ATOM 118 OE2 GLU A 11 7.112 13.266 -4.565 1.00 0.00 O ATOM 0 H GLU A 11 7.842 11.217 1.052 1.00 0.00 H new ATOM 0 HA GLU A 11 5.607 12.609 0.308 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.911 12.969 -0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.814 11.484 -1.462 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.720 12.580 -2.578 1.00 0.00 H new ATOM 0 HG3 GLU A 11 6.335 14.078 -1.909 1.00 0.00 H new ATOM 125 N LEU A 12 5.693 9.631 -1.122 1.00 0.00 N ATOM 126 CA LEU A 12 4.879 8.641 -1.819 1.00 0.00 C ATOM 127 C LEU A 12 3.737 8.153 -0.933 1.00 0.00 C ATOM 128 O LEU A 12 2.611 7.972 -1.396 1.00 0.00 O ATOM 129 CB LEU A 12 5.743 7.457 -2.255 1.00 0.00 C ATOM 130 CG LEU A 12 7.068 7.806 -2.934 1.00 0.00 C ATOM 131 CD1 LEU A 12 7.898 6.553 -3.163 1.00 0.00 C ATOM 132 CD2 LEU A 12 6.819 8.531 -4.248 1.00 0.00 C ATOM 0 H LEU A 12 6.634 9.314 -0.889 1.00 0.00 H new ATOM 0 HA LEU A 12 4.451 9.116 -2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.957 6.847 -1.377 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.160 6.839 -2.938 1.00 0.00 H new ATOM 0 HG LEU A 12 7.627 8.471 -2.275 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.837 6.822 -3.647 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.107 6.075 -2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.346 5.862 -3.800 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.773 8.772 -4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.239 7.891 -4.913 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.266 9.451 -4.057 1.00 0.00 H new ATOM 144 N LEU A 13 4.035 7.944 0.345 1.00 0.00 N ATOM 145 CA LEU A 13 3.034 7.479 1.298 1.00 0.00 C ATOM 146 C LEU A 13 1.872 8.463 1.390 1.00 0.00 C ATOM 147 O LEU A 13 0.728 8.069 1.617 1.00 0.00 O ATOM 148 CB LEU A 13 3.665 7.286 2.678 1.00 0.00 C ATOM 149 CG LEU A 13 2.690 7.119 3.844 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.347 5.652 4.047 1.00 0.00 C ATOM 151 CD2 LEU A 13 3.275 7.713 5.117 1.00 0.00 C ATOM 0 H LEU A 13 4.962 8.089 0.745 1.00 0.00 H new ATOM 0 HA LEU A 13 2.649 6.522 0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.310 6.408 2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.305 8.143 2.886 1.00 0.00 H new ATOM 0 HG LEU A 13 1.772 7.656 3.605 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.652 5.553 4.881 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.886 5.257 3.142 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.257 5.092 4.264 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.568 7.585 5.937 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.208 7.205 5.360 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.469 8.775 4.967 1.00 0.00 H new ATOM 163 N MET A 14 2.174 9.745 1.211 1.00 0.00 N ATOM 164 CA MET A 14 1.153 10.785 1.271 1.00 0.00 C ATOM 165 C MET A 14 0.277 10.760 0.022 1.00 0.00 C ATOM 166 O MET A 14 -0.925 11.018 0.089 1.00 0.00 O ATOM 167 CB MET A 14 1.806 12.161 1.422 1.00 0.00 C ATOM 168 CG MET A 14 2.580 12.327 2.720 1.00 0.00 C ATOM 169 SD MET A 14 1.637 11.799 4.164 1.00 0.00 S ATOM 170 CE MET A 14 2.956 11.271 5.254 1.00 0.00 C ATOM 0 H MET A 14 3.116 10.088 1.023 1.00 0.00 H new ATOM 0 HA MET A 14 0.523 10.592 2.139 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.481 12.328 0.582 1.00 0.00 H new ATOM 0 HB3 MET A 14 1.034 12.928 1.368 1.00 0.00 H new ATOM 0 HG2 MET A 14 3.504 11.751 2.664 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.863 13.373 2.838 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.628 10.405 5.829 1.00 0.00 H new ATOM 0 HE2 MET A 14 3.832 11.004 4.663 1.00 0.00 H new ATOM 0 HE3 MET A 14 3.212 12.082 5.935 1.00 0.00 H new ATOM 180 N LYS A 15 0.887 10.448 -1.117 1.00 0.00 N ATOM 181 CA LYS A 15 0.163 10.388 -2.381 1.00 0.00 C ATOM 182 C LYS A 15 -0.686 9.123 -2.462 1.00 0.00 C ATOM 183 O LYS A 15 -1.908 9.191 -2.599 1.00 0.00 O ATOM 184 CB LYS A 15 1.142 10.434 -3.556 1.00 0.00 C ATOM 185 CG LYS A 15 1.546 11.842 -3.957 1.00 0.00 C ATOM 186 CD LYS A 15 2.555 11.831 -5.092 1.00 0.00 C ATOM 187 CE LYS A 15 3.947 11.471 -4.597 1.00 0.00 C ATOM 188 NZ LYS A 15 4.894 11.240 -5.723 1.00 0.00 N ATOM 0 H LYS A 15 1.881 10.233 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.499 11.253 -2.433 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.037 9.869 -3.295 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.690 9.937 -4.414 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.662 12.403 -4.261 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.971 12.359 -3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.242 11.115 -5.852 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.579 12.811 -5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.325 12.273 -3.963 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.892 10.575 -3.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.747 11.818 -5.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.158 10.235 -5.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.439 11.506 -6.620 1.00 0.00 H new ATOM 202 N LEU A 16 -0.032 7.970 -2.375 1.00 0.00 N ATOM 203 CA LEU A 16 -0.727 6.689 -2.437 1.00 0.00 C ATOM 204 C LEU A 16 -1.985 6.710 -1.575 1.00 0.00 C ATOM 205 O LEU A 16 -3.018 6.159 -1.954 1.00 0.00 O ATOM 206 CB LEU A 16 0.200 5.561 -1.981 1.00 0.00 C ATOM 207 CG LEU A 16 -0.405 4.157 -1.974 1.00 0.00 C ATOM 208 CD1 LEU A 16 -0.731 3.709 -3.391 1.00 0.00 C ATOM 209 CD2 LEU A 16 0.543 3.171 -1.306 1.00 0.00 C ATOM 0 H LEU A 16 0.979 7.896 -2.261 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.021 6.513 -3.472 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.077 5.554 -2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.549 5.789 -0.974 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.332 4.184 -1.401 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.161 2.708 -3.366 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.447 4.400 -3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.181 3.698 -3.988 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.096 2.177 -1.310 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.486 3.147 -1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.726 3.482 -0.278 1.00 0.00 H new ATOM 221 N ARG A 17 -1.890 7.350 -0.414 1.00 0.00 N ATOM 222 CA ARG A 17 -3.020 7.444 0.501 1.00 0.00 C ATOM 223 C ARG A 17 -4.241 8.033 -0.200 1.00 0.00 C ATOM 224 O ARG A 17 -5.336 7.474 -0.135 1.00 0.00 O ATOM 225 CB ARG A 17 -2.652 8.301 1.714 1.00 0.00 C ATOM 226 CG ARG A 17 -3.386 7.905 2.985 1.00 0.00 C ATOM 227 CD ARG A 17 -3.523 9.082 3.938 1.00 0.00 C ATOM 228 NE ARG A 17 -4.694 8.953 4.802 1.00 0.00 N ATOM 229 CZ ARG A 17 -5.944 9.051 4.364 1.00 0.00 C ATOM 230 NH1 ARG A 17 -6.185 9.277 3.080 1.00 0.00 N ATOM 231 NH2 ARG A 17 -6.957 8.921 5.212 1.00 0.00 N ATOM 0 H ARG A 17 -1.042 7.811 -0.085 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.267 6.437 0.837 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.578 8.229 1.887 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.869 9.345 1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.375 7.523 2.732 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.849 7.095 3.479 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.626 9.157 4.552 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.595 10.006 3.365 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.543 8.778 5.796 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.409 9.376 2.425 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.146 9.352 2.747 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.775 8.746 6.200 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.917 8.996 4.875 1.00 0.00 H new ATOM 245 N ARG A 18 -4.044 9.165 -0.868 1.00 0.00 N ATOM 246 CA ARG A 18 -5.128 9.830 -1.580 1.00 0.00 C ATOM 247 C ARG A 18 -5.486 9.074 -2.856 1.00 0.00 C ATOM 248 O ARG A 18 -6.358 9.495 -3.617 1.00 0.00 O ATOM 249 CB ARG A 18 -4.736 11.269 -1.920 1.00 0.00 C ATOM 250 CG ARG A 18 -3.534 11.370 -2.845 1.00 0.00 C ATOM 251 CD ARG A 18 -3.522 12.690 -3.601 1.00 0.00 C ATOM 252 NE ARG A 18 -4.376 12.651 -4.785 1.00 0.00 N ATOM 253 CZ ARG A 18 -4.843 13.737 -5.390 1.00 0.00 C ATOM 254 NH1 ARG A 18 -4.540 14.941 -4.926 1.00 0.00 N ATOM 255 NH2 ARG A 18 -5.615 13.620 -6.463 1.00 0.00 N ATOM 0 H ARG A 18 -3.144 9.640 -0.931 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.002 9.843 -0.929 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.586 11.768 -2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.519 11.806 -0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.617 11.274 -2.264 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.549 10.543 -3.555 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -3.856 13.489 -2.940 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.501 12.928 -3.898 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.628 11.740 -5.168 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.946 15.035 -4.102 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.900 15.773 -5.393 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.850 12.695 -6.824 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.973 14.455 -6.927 1.00 0.00 H new ATOM 269 N LYS A 19 -4.807 7.955 -3.085 1.00 0.00 N ATOM 270 CA LYS A 19 -5.052 7.139 -4.268 1.00 0.00 C ATOM 271 C LYS A 19 -5.845 5.886 -3.909 1.00 0.00 C ATOM 272 O LYS A 19 -6.763 5.492 -4.628 1.00 0.00 O ATOM 273 CB LYS A 19 -3.727 6.747 -4.926 1.00 0.00 C ATOM 274 CG LYS A 19 -3.148 7.829 -5.820 1.00 0.00 C ATOM 275 CD LYS A 19 -3.670 7.714 -7.243 1.00 0.00 C ATOM 276 CE LYS A 19 -3.732 9.072 -7.925 1.00 0.00 C ATOM 277 NZ LYS A 19 -4.999 9.791 -7.615 1.00 0.00 N ATOM 0 H LYS A 19 -4.082 7.592 -2.466 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.638 7.730 -4.972 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.003 6.504 -4.148 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.877 5.843 -5.515 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.401 8.810 -5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.060 7.756 -5.823 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.025 7.047 -7.815 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.663 7.265 -7.232 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.884 9.677 -7.606 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.643 8.941 -9.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.003 10.712 -8.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.808 9.225 -7.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.072 9.939 -6.588 1.00 0.00 H new ATOM 291 N THR A 20 -5.484 5.263 -2.791 1.00 0.00 N ATOM 292 CA THR A 20 -6.162 4.055 -2.337 1.00 0.00 C ATOM 293 C THR A 20 -7.060 4.346 -1.140 1.00 0.00 C ATOM 294 O THR A 20 -8.244 4.010 -1.144 1.00 0.00 O ATOM 295 CB THR A 20 -5.153 2.956 -1.953 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.123 3.504 -1.123 1.00 0.00 O ATOM 297 CG2 THR A 20 -4.533 2.333 -3.195 1.00 0.00 C ATOM 0 H THR A 20 -4.726 5.575 -2.184 1.00 0.00 H new ATOM 0 HA THR A 20 -6.773 3.703 -3.168 1.00 0.00 H new ATOM 0 HB THR A 20 -5.686 2.180 -1.404 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.487 2.798 -0.882 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.824 1.560 -2.899 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.317 1.890 -3.810 1.00 0.00 H new ATOM 0 HG23 THR A 20 -4.014 3.102 -3.767 1.00 0.00 H new ATOM 305 N GLY A 21 -6.489 4.972 -0.116 1.00 0.00 N ATOM 306 CA GLY A 21 -7.253 5.298 1.074 1.00 0.00 C ATOM 307 C GLY A 21 -6.723 4.603 2.313 1.00 0.00 C ATOM 308 O GLY A 21 -6.811 5.137 3.418 1.00 0.00 O ATOM 0 H GLY A 21 -5.511 5.259 -0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.234 6.377 1.230 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.295 5.017 0.921 1.00 0.00 H new ATOM 312 N TYR A 22 -6.172 3.409 2.128 1.00 0.00 N ATOM 313 CA TYR A 22 -5.628 2.638 3.240 1.00 0.00 C ATOM 314 C TYR A 22 -4.882 3.542 4.217 1.00 0.00 C ATOM 315 O TYR A 22 -4.377 4.599 3.839 1.00 0.00 O ATOM 316 CB TYR A 22 -4.691 1.546 2.722 1.00 0.00 C ATOM 317 CG TYR A 22 -5.412 0.305 2.244 1.00 0.00 C ATOM 318 CD1 TYR A 22 -5.804 -0.682 3.140 1.00 0.00 C ATOM 319 CD2 TYR A 22 -5.703 0.122 0.898 1.00 0.00 C ATOM 320 CE1 TYR A 22 -6.462 -1.818 2.708 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.363 -1.009 0.458 1.00 0.00 C ATOM 322 CZ TYR A 22 -6.739 -1.976 1.366 1.00 0.00 C ATOM 323 OH TYR A 22 -7.396 -3.105 0.933 1.00 0.00 O ATOM 0 H TYR A 22 -6.090 2.954 1.219 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.461 2.173 3.767 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.096 1.949 1.902 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -3.996 1.269 3.515 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.591 -0.559 4.192 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.408 0.877 0.184 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.758 -2.577 3.417 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.583 -1.135 -0.592 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.515 -3.062 -0.039 1.00 0.00 H new ATOM 333 N SER A 23 -4.818 3.118 5.475 1.00 0.00 N ATOM 334 CA SER A 23 -4.137 3.889 6.508 1.00 0.00 C ATOM 335 C SER A 23 -2.665 4.085 6.158 1.00 0.00 C ATOM 336 O SER A 23 -2.150 3.470 5.225 1.00 0.00 O ATOM 337 CB SER A 23 -4.263 3.189 7.863 1.00 0.00 C ATOM 338 OG SER A 23 -5.622 3.038 8.235 1.00 0.00 O ATOM 0 H SER A 23 -5.230 2.244 5.803 1.00 0.00 H new ATOM 0 HA SER A 23 -4.611 4.869 6.568 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.785 2.211 7.816 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.736 3.765 8.624 1.00 0.00 H new ATOM 0 HG SER A 23 -5.675 2.587 9.103 1.00 0.00 H new ATOM 344 N PHE A 24 -1.993 4.946 6.915 1.00 0.00 N ATOM 345 CA PHE A 24 -0.581 5.225 6.685 1.00 0.00 C ATOM 346 C PHE A 24 0.262 3.969 6.888 1.00 0.00 C ATOM 347 O PHE A 24 1.081 3.614 6.040 1.00 0.00 O ATOM 348 CB PHE A 24 -0.099 6.333 7.625 1.00 0.00 C ATOM 349 CG PHE A 24 -0.346 7.717 7.097 1.00 0.00 C ATOM 350 CD1 PHE A 24 0.089 8.078 5.832 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.012 8.657 7.866 1.00 0.00 C ATOM 352 CE1 PHE A 24 -0.137 9.351 5.342 1.00 0.00 C ATOM 353 CE2 PHE A 24 -1.242 9.931 7.382 1.00 0.00 C ATOM 354 CZ PHE A 24 -0.803 10.279 6.119 1.00 0.00 C ATOM 0 H PHE A 24 -2.404 5.462 7.693 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.465 5.556 5.653 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.600 6.225 8.587 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.969 6.207 7.805 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.611 7.356 5.221 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.355 8.391 8.855 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.206 9.619 4.354 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.765 10.654 7.991 1.00 0.00 H new ATOM 0 HZ PHE A 24 -0.980 11.275 5.740 1.00 0.00 H new ATOM 364 N VAL A 25 0.054 3.300 8.017 1.00 0.00 N ATOM 365 CA VAL A 25 0.793 2.083 8.332 1.00 0.00 C ATOM 366 C VAL A 25 0.825 1.136 7.138 1.00 0.00 C ATOM 367 O VAL A 25 1.860 0.547 6.828 1.00 0.00 O ATOM 368 CB VAL A 25 0.178 1.349 9.539 1.00 0.00 C ATOM 369 CG1 VAL A 25 0.359 2.166 10.809 1.00 0.00 C ATOM 370 CG2 VAL A 25 -1.293 1.054 9.289 1.00 0.00 C ATOM 0 H VAL A 25 -0.620 3.580 8.729 1.00 0.00 H new ATOM 0 HA VAL A 25 1.810 2.385 8.580 1.00 0.00 H new ATOM 0 HB VAL A 25 0.698 0.400 9.670 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.081 1.632 11.651 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.422 2.321 10.994 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.134 3.131 10.694 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.712 0.535 10.151 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.830 1.989 9.132 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.393 0.426 8.404 1.00 0.00 H new ATOM 380 N ASN A 26 -0.315 0.994 6.470 1.00 0.00 N ATOM 381 CA ASN A 26 -0.418 0.118 5.309 1.00 0.00 C ATOM 382 C ASN A 26 0.401 0.663 4.143 1.00 0.00 C ATOM 383 O ASN A 26 1.433 0.098 3.779 1.00 0.00 O ATOM 384 CB ASN A 26 -1.881 -0.039 4.890 1.00 0.00 C ATOM 385 CG ASN A 26 -2.722 -0.701 5.965 1.00 0.00 C ATOM 386 OD1 ASN A 26 -2.587 -1.896 6.225 1.00 0.00 O ATOM 387 ND2 ASN A 26 -3.596 0.076 6.594 1.00 0.00 N ATOM 0 H ASN A 26 -1.181 1.475 6.713 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.020 -0.858 5.585 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.297 0.942 4.659 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.933 -0.631 3.976 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.190 -0.313 7.326 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.673 1.062 6.345 1.00 0.00 H new ATOM 394 N CYS A 27 -0.066 1.762 3.562 1.00 0.00 N ATOM 395 CA CYS A 27 0.623 2.384 2.436 1.00 0.00 C ATOM 396 C CYS A 27 2.129 2.422 2.674 1.00 0.00 C ATOM 397 O CYS A 27 2.920 2.224 1.752 1.00 0.00 O ATOM 398 CB CYS A 27 0.095 3.800 2.207 1.00 0.00 C ATOM 399 SG CYS A 27 -1.598 3.863 1.575 1.00 0.00 S ATOM 0 H CYS A 27 -0.919 2.241 3.851 1.00 0.00 H new ATOM 0 HA CYS A 27 0.429 1.784 1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.141 4.350 3.147 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.753 4.313 1.505 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.176 4.950 1.991 1.00 0.00 H new ATOM 405 N LYS A 28 2.520 2.679 3.918 1.00 0.00 N ATOM 406 CA LYS A 28 3.931 2.744 4.279 1.00 0.00 C ATOM 407 C LYS A 28 4.620 1.408 4.023 1.00 0.00 C ATOM 408 O LYS A 28 5.775 1.364 3.597 1.00 0.00 O ATOM 409 CB LYS A 28 4.085 3.135 5.751 1.00 0.00 C ATOM 410 CG LYS A 28 5.395 3.838 6.060 1.00 0.00 C ATOM 411 CD LYS A 28 6.519 2.843 6.296 1.00 0.00 C ATOM 412 CE LYS A 28 7.878 3.455 5.992 1.00 0.00 C ATOM 413 NZ LYS A 28 8.212 3.371 4.543 1.00 0.00 N ATOM 0 H LYS A 28 1.879 2.846 4.693 1.00 0.00 H new ATOM 0 HA LYS A 28 4.405 3.503 3.656 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.258 3.786 6.034 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.010 2.238 6.366 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.659 4.497 5.233 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.273 4.466 6.942 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.495 2.504 7.332 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.366 1.964 5.669 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.885 4.499 6.306 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.645 2.942 6.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.190 3.036 4.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.563 2.707 4.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.117 4.312 4.110 1.00 0.00 H new ATOM 427 N LYS A 29 3.905 0.318 4.284 1.00 0.00 N ATOM 428 CA LYS A 29 4.447 -1.020 4.080 1.00 0.00 C ATOM 429 C LYS A 29 4.522 -1.355 2.593 1.00 0.00 C ATOM 430 O LYS A 29 5.606 -1.410 2.014 1.00 0.00 O ATOM 431 CB LYS A 29 3.585 -2.057 4.804 1.00 0.00 C ATOM 432 CG LYS A 29 3.754 -3.468 4.269 1.00 0.00 C ATOM 433 CD LYS A 29 5.121 -4.035 4.612 1.00 0.00 C ATOM 434 CE LYS A 29 5.184 -4.503 6.058 1.00 0.00 C ATOM 435 NZ LYS A 29 4.305 -5.681 6.299 1.00 0.00 N ATOM 0 H LYS A 29 2.948 0.336 4.637 1.00 0.00 H new ATOM 0 HA LYS A 29 5.456 -1.044 4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.834 -2.047 5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.537 -1.769 4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.978 -4.111 4.684 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.621 -3.466 3.187 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.347 -4.870 3.948 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.884 -3.276 4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.212 -4.759 6.312 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.887 -3.687 6.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.603 -6.164 7.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.319 -5.364 6.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.378 -6.339 5.497 1.00 0.00 H new ATOM 449 N ALA A 30 3.363 -1.577 1.982 1.00 0.00 N ATOM 450 CA ALA A 30 3.298 -1.903 0.563 1.00 0.00 C ATOM 451 C ALA A 30 4.303 -1.080 -0.236 1.00 0.00 C ATOM 452 O ALA A 30 4.939 -1.586 -1.162 1.00 0.00 O ATOM 453 CB ALA A 30 1.889 -1.677 0.033 1.00 0.00 C ATOM 0 H ALA A 30 2.456 -1.537 2.448 1.00 0.00 H new ATOM 0 HA ALA A 30 3.554 -2.956 0.446 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.855 -1.924 -1.028 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.190 -2.313 0.576 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.612 -0.632 0.171 1.00 0.00 H new ATOM 459 N LEU A 31 4.442 0.190 0.127 1.00 0.00 N ATOM 460 CA LEU A 31 5.371 1.084 -0.557 1.00 0.00 C ATOM 461 C LEU A 31 6.791 0.531 -0.513 1.00 0.00 C ATOM 462 O LEU A 31 7.413 0.309 -1.551 1.00 0.00 O ATOM 463 CB LEU A 31 5.333 2.475 0.080 1.00 0.00 C ATOM 464 CG LEU A 31 4.212 3.400 -0.395 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.033 4.561 0.571 1.00 0.00 C ATOM 466 CD2 LEU A 31 4.502 3.912 -1.798 1.00 0.00 C ATOM 0 H LEU A 31 3.924 0.624 0.891 1.00 0.00 H new ATOM 0 HA LEU A 31 5.063 1.160 -1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.246 2.356 1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.287 2.966 -0.110 1.00 0.00 H new ATOM 0 HG LEU A 31 3.283 2.830 -0.422 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.231 5.209 0.217 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.779 4.177 1.559 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.960 5.131 0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.694 4.569 -2.120 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.441 4.466 -1.796 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.579 3.069 -2.484 1.00 0.00 H new ATOM 478 N GLU A 32 7.298 0.309 0.696 1.00 0.00 N ATOM 479 CA GLU A 32 8.645 -0.221 0.874 1.00 0.00 C ATOM 480 C GLU A 32 8.800 -1.564 0.166 1.00 0.00 C ATOM 481 O GLU A 32 9.573 -1.693 -0.783 1.00 0.00 O ATOM 482 CB GLU A 32 8.963 -0.376 2.363 1.00 0.00 C ATOM 483 CG GLU A 32 9.266 0.938 3.061 1.00 0.00 C ATOM 484 CD GLU A 32 10.614 1.511 2.667 1.00 0.00 C ATOM 485 OE1 GLU A 32 10.741 1.997 1.523 1.00 0.00 O ATOM 486 OE2 GLU A 32 11.541 1.474 3.502 1.00 0.00 O ATOM 0 H GLU A 32 6.797 0.488 1.566 1.00 0.00 H new ATOM 0 HA GLU A 32 9.347 0.485 0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 32 8.118 -0.854 2.858 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.818 -1.043 2.476 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.485 1.660 2.823 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.241 0.786 4.140 1.00 0.00 H new ATOM 493 N THR A 33 8.058 -2.562 0.636 1.00 0.00 N ATOM 494 CA THR A 33 8.113 -3.896 0.050 1.00 0.00 C ATOM 495 C THR A 33 8.071 -3.830 -1.472 1.00 0.00 C ATOM 496 O THR A 33 8.784 -4.567 -2.154 1.00 0.00 O ATOM 497 CB THR A 33 6.951 -4.776 0.547 1.00 0.00 C ATOM 498 OG1 THR A 33 6.869 -4.718 1.976 1.00 0.00 O ATOM 499 CG2 THR A 33 7.136 -6.219 0.103 1.00 0.00 C ATOM 0 H THR A 33 7.412 -2.472 1.420 1.00 0.00 H new ATOM 0 HA THR A 33 9.057 -4.341 0.365 1.00 0.00 H new ATOM 0 HB THR A 33 6.026 -4.395 0.114 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.664 -5.609 2.328 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.303 -6.821 0.466 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.169 -6.263 -0.986 1.00 0.00 H new ATOM 0 HG23 THR A 33 8.069 -6.608 0.510 1.00 0.00 H new ATOM 507 N CYS A 34 7.233 -2.944 -1.998 1.00 0.00 N ATOM 508 CA CYS A 34 7.098 -2.783 -3.442 1.00 0.00 C ATOM 509 C CYS A 34 8.208 -1.895 -3.995 1.00 0.00 C ATOM 510 O CYS A 34 8.545 -1.969 -5.176 1.00 0.00 O ATOM 511 CB CYS A 34 5.732 -2.186 -3.784 1.00 0.00 C ATOM 512 SG CYS A 34 4.333 -3.243 -3.340 1.00 0.00 S ATOM 0 H CYS A 34 6.637 -2.326 -1.447 1.00 0.00 H new ATOM 0 HA CYS A 34 7.181 -3.767 -3.903 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.627 -1.229 -3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.694 -1.982 -4.854 1.00 0.00 H new ATOM 0 HG CYS A 34 3.498 -3.298 -4.335 1.00 0.00 H new ATOM 518 N GLY A 35 8.771 -1.053 -3.133 1.00 0.00 N ATOM 519 CA GLY A 35 9.835 -0.161 -3.555 1.00 0.00 C ATOM 520 C GLY A 35 9.332 1.234 -3.869 1.00 0.00 C ATOM 521 O GLY A 35 9.431 1.697 -5.005 1.00 0.00 O ATOM 0 H GLY A 35 8.509 -0.973 -2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.589 -0.104 -2.770 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.323 -0.575 -4.437 1.00 0.00 H new ATOM 525 N GLY A 36 8.787 1.907 -2.859 1.00 0.00 N ATOM 526 CA GLY A 36 8.273 3.249 -3.054 1.00 0.00 C ATOM 527 C GLY A 36 7.513 3.396 -4.357 1.00 0.00 C ATOM 528 O GLY A 36 7.750 4.333 -5.120 1.00 0.00 O ATOM 0 H GLY A 36 8.693 1.546 -1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.617 3.507 -2.223 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.101 3.958 -3.038 1.00 0.00 H new ATOM 532 N ASP A 37 6.599 2.467 -4.615 1.00 0.00 N ATOM 533 CA ASP A 37 5.802 2.496 -5.836 1.00 0.00 C ATOM 534 C ASP A 37 4.319 2.645 -5.513 1.00 0.00 C ATOM 535 O ASP A 37 3.775 1.910 -4.687 1.00 0.00 O ATOM 536 CB ASP A 37 6.034 1.224 -6.652 1.00 0.00 C ATOM 537 CG ASP A 37 5.801 1.437 -8.135 1.00 0.00 C ATOM 538 OD1 ASP A 37 6.765 1.803 -8.840 1.00 0.00 O ATOM 539 OD2 ASP A 37 4.655 1.239 -8.591 1.00 0.00 O ATOM 0 H ASP A 37 6.392 1.684 -3.995 1.00 0.00 H new ATOM 0 HA ASP A 37 6.115 3.358 -6.425 1.00 0.00 H new ATOM 0 HB2 ASP A 37 7.055 0.875 -6.494 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.370 0.439 -6.292 1.00 0.00 H new ATOM 544 N LEU A 38 3.669 3.600 -6.168 1.00 0.00 N ATOM 545 CA LEU A 38 2.247 3.847 -5.951 1.00 0.00 C ATOM 546 C LEU A 38 1.398 2.790 -6.650 1.00 0.00 C ATOM 547 O LEU A 38 0.357 2.377 -6.139 1.00 0.00 O ATOM 548 CB LEU A 38 1.868 5.239 -6.456 1.00 0.00 C ATOM 549 CG LEU A 38 1.987 6.378 -5.442 1.00 0.00 C ATOM 550 CD1 LEU A 38 3.405 6.929 -5.424 1.00 0.00 C ATOM 551 CD2 LEU A 38 0.988 7.481 -5.758 1.00 0.00 C ATOM 0 H LEU A 38 4.104 4.217 -6.854 1.00 0.00 H new ATOM 0 HA LEU A 38 2.053 3.792 -4.880 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.498 5.476 -7.314 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.839 5.205 -6.815 1.00 0.00 H new ATOM 0 HG LEU A 38 1.759 5.983 -4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.472 7.739 -4.697 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.100 6.136 -5.149 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.661 7.308 -6.414 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.087 8.283 -5.026 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.184 7.874 -6.756 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.024 7.078 -5.719 1.00 0.00 H new ATOM 563 N LYS A 39 1.851 2.355 -7.821 1.00 0.00 N ATOM 564 CA LYS A 39 1.136 1.344 -8.590 1.00 0.00 C ATOM 565 C LYS A 39 1.348 -0.044 -7.995 1.00 0.00 C ATOM 566 O LYS A 39 0.400 -0.690 -7.549 1.00 0.00 O ATOM 567 CB LYS A 39 1.599 1.361 -10.049 1.00 0.00 C ATOM 568 CG LYS A 39 0.993 0.252 -10.892 1.00 0.00 C ATOM 569 CD LYS A 39 1.645 0.175 -12.263 1.00 0.00 C ATOM 570 CE LYS A 39 1.109 -0.998 -13.069 1.00 0.00 C ATOM 571 NZ LYS A 39 1.757 -2.281 -12.679 1.00 0.00 N ATOM 0 H LYS A 39 2.711 2.687 -8.258 1.00 0.00 H new ATOM 0 HA LYS A 39 0.072 1.579 -8.550 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.343 2.324 -10.492 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.685 1.276 -10.078 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.110 -0.702 -10.378 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.077 0.424 -11.006 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.465 1.103 -12.805 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.725 0.077 -12.149 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.032 -1.076 -12.924 1.00 0.00 H new ATOM 0 HE3 LYS A 39 1.275 -0.815 -14.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 1.365 -3.056 -13.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.782 -2.216 -12.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.577 -2.469 -11.672 1.00 0.00 H new ATOM 585 N GLN A 40 2.598 -0.496 -7.989 1.00 0.00 N ATOM 586 CA GLN A 40 2.934 -1.807 -7.447 1.00 0.00 C ATOM 587 C GLN A 40 2.491 -1.924 -5.992 1.00 0.00 C ATOM 588 O GLN A 40 2.476 -3.016 -5.424 1.00 0.00 O ATOM 589 CB GLN A 40 4.439 -2.057 -7.556 1.00 0.00 C ATOM 590 CG GLN A 40 4.852 -2.725 -8.857 1.00 0.00 C ATOM 591 CD GLN A 40 4.652 -4.227 -8.832 1.00 0.00 C ATOM 592 OE1 GLN A 40 4.061 -4.802 -9.746 1.00 0.00 O ATOM 593 NE2 GLN A 40 5.146 -4.873 -7.781 1.00 0.00 N ATOM 0 H GLN A 40 3.395 0.026 -8.353 1.00 0.00 H new ATOM 0 HA GLN A 40 2.405 -2.560 -8.031 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.964 -1.107 -7.463 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.757 -2.680 -6.720 1.00 0.00 H new ATOM 0 HG2 GLN A 40 4.275 -2.299 -9.678 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.901 -2.505 -9.057 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.629 -4.357 -7.046 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.042 -5.885 -7.709 1.00 0.00 H new ATOM 602 N ALA A 41 2.132 -0.792 -5.395 1.00 0.00 N ATOM 603 CA ALA A 41 1.687 -0.769 -4.007 1.00 0.00 C ATOM 604 C ALA A 41 0.229 -1.199 -3.891 1.00 0.00 C ATOM 605 O ALA A 41 -0.106 -2.080 -3.099 1.00 0.00 O ATOM 606 CB ALA A 41 1.878 0.620 -3.415 1.00 0.00 C ATOM 0 H ALA A 41 2.141 0.121 -5.851 1.00 0.00 H new ATOM 0 HA ALA A 41 2.294 -1.479 -3.445 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.542 0.623 -2.378 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.933 0.891 -3.455 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.296 1.343 -3.987 1.00 0.00 H new ATOM 612 N GLU A 42 -0.634 -0.572 -4.684 1.00 0.00 N ATOM 613 CA GLU A 42 -2.057 -0.891 -4.668 1.00 0.00 C ATOM 614 C GLU A 42 -2.279 -2.396 -4.783 1.00 0.00 C ATOM 615 O GLU A 42 -3.060 -2.979 -4.030 1.00 0.00 O ATOM 616 CB GLU A 42 -2.777 -0.169 -5.808 1.00 0.00 C ATOM 617 CG GLU A 42 -4.259 -0.493 -5.895 1.00 0.00 C ATOM 618 CD GLU A 42 -4.792 -0.416 -7.312 1.00 0.00 C ATOM 619 OE1 GLU A 42 -5.157 0.696 -7.748 1.00 0.00 O ATOM 620 OE2 GLU A 42 -4.843 -1.467 -7.985 1.00 0.00 O ATOM 0 H GLU A 42 -0.373 0.159 -5.345 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.468 -0.553 -3.717 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.656 0.907 -5.679 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.300 -0.433 -6.752 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.432 -1.494 -5.500 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.816 0.199 -5.264 1.00 0.00 H new ATOM 627 N ILE A 43 -1.587 -3.019 -5.732 1.00 0.00 N ATOM 628 CA ILE A 43 -1.708 -4.455 -5.946 1.00 0.00 C ATOM 629 C ILE A 43 -1.358 -5.231 -4.681 1.00 0.00 C ATOM 630 O ILE A 43 -2.082 -6.142 -4.279 1.00 0.00 O ATOM 631 CB ILE A 43 -0.800 -4.932 -7.095 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.275 -4.346 -8.426 1.00 0.00 C ATOM 633 CG2 ILE A 43 -0.777 -6.452 -7.157 1.00 0.00 C ATOM 634 CD1 ILE A 43 -0.220 -4.376 -9.511 1.00 0.00 C ATOM 0 H ILE A 43 -0.937 -2.551 -6.364 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.747 -4.647 -6.212 1.00 0.00 H new ATOM 0 HB ILE A 43 0.214 -4.581 -6.906 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.150 -4.900 -8.766 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.592 -3.315 -8.267 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.131 -6.773 -7.974 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.396 -6.849 -6.216 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.787 -6.825 -7.325 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.627 -3.945 -10.426 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.647 -3.798 -9.192 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.080 -5.407 -9.698 1.00 0.00 H new ATOM 646 N TRP A 44 -0.245 -4.863 -4.057 1.00 0.00 N ATOM 647 CA TRP A 44 0.201 -5.524 -2.836 1.00 0.00 C ATOM 648 C TRP A 44 -0.905 -5.531 -1.786 1.00 0.00 C ATOM 649 O TRP A 44 -1.330 -6.591 -1.325 1.00 0.00 O ATOM 650 CB TRP A 44 1.444 -4.828 -2.280 1.00 0.00 C ATOM 651 CG TRP A 44 2.032 -5.523 -1.089 1.00 0.00 C ATOM 652 CD1 TRP A 44 2.998 -6.488 -1.098 1.00 0.00 C ATOM 653 CD2 TRP A 44 1.689 -5.309 0.284 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.277 -6.886 0.187 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.488 -6.178 1.054 1.00 0.00 C ATOM 656 CE3 TRP A 44 0.787 -4.467 0.939 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.409 -6.227 2.443 1.00 0.00 C ATOM 658 CZ3 TRP A 44 0.709 -4.517 2.318 1.00 0.00 C ATOM 659 CH2 TRP A 44 1.516 -5.391 3.058 1.00 0.00 C ATOM 0 H TRP A 44 0.365 -4.111 -4.376 1.00 0.00 H new ATOM 0 HA TRP A 44 0.450 -6.556 -3.081 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.198 -4.766 -3.064 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.186 -3.805 -2.004 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.473 -6.881 -1.985 1.00 0.00 H new ATOM 0 HE1 TRP A 44 3.961 -7.594 0.452 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.162 -3.789 0.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.030 -6.900 3.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.014 -3.871 2.834 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.432 -5.406 4.135 1.00 0.00 H new ATOM 670 N LEU A 45 -1.368 -4.343 -1.413 1.00 0.00 N ATOM 671 CA LEU A 45 -2.427 -4.213 -0.417 1.00 0.00 C ATOM 672 C LEU A 45 -3.589 -5.150 -0.732 1.00 0.00 C ATOM 673 O LEU A 45 -4.044 -5.903 0.130 1.00 0.00 O ATOM 674 CB LEU A 45 -2.923 -2.768 -0.358 1.00 0.00 C ATOM 675 CG LEU A 45 -1.889 -1.719 0.052 1.00 0.00 C ATOM 676 CD1 LEU A 45 -2.390 -0.320 -0.273 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.565 -1.840 1.534 1.00 0.00 C ATOM 0 H LEU A 45 -1.027 -3.456 -1.785 1.00 0.00 H new ATOM 0 HA LEU A 45 -2.015 -4.489 0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.314 -2.499 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.757 -2.720 0.342 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.975 -1.897 -0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.641 0.413 0.026 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.571 -0.238 -1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.318 -0.131 0.267 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.827 -1.086 1.808 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.473 -1.689 2.118 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.162 -2.832 1.739 1.00 0.00 H new ATOM 689 N HIS A 46 -4.063 -5.100 -1.973 1.00 0.00 N ATOM 690 CA HIS A 46 -5.171 -5.946 -2.402 1.00 0.00 C ATOM 691 C HIS A 46 -4.827 -7.422 -2.225 1.00 0.00 C ATOM 692 O HIS A 46 -5.670 -8.222 -1.820 1.00 0.00 O ATOM 693 CB HIS A 46 -5.519 -5.663 -3.864 1.00 0.00 C ATOM 694 CG HIS A 46 -6.052 -4.283 -4.097 1.00 0.00 C ATOM 695 ND1 HIS A 46 -6.933 -3.662 -3.237 1.00 0.00 N ATOM 696 CD2 HIS A 46 -5.822 -3.403 -5.099 1.00 0.00 C ATOM 697 CE1 HIS A 46 -7.223 -2.459 -3.701 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.562 -2.277 -4.830 1.00 0.00 N ATOM 0 H HIS A 46 -3.697 -4.483 -2.698 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.035 -5.715 -1.779 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.628 -5.807 -4.475 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.258 -6.390 -4.200 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -7.303 -4.068 -2.377 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.177 -3.557 -5.951 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.888 -1.746 -3.236 1.00 0.00 H new ATOM 707 N LYS A 47 -3.584 -7.776 -2.532 1.00 0.00 N ATOM 708 CA LYS A 47 -3.128 -9.155 -2.407 1.00 0.00 C ATOM 709 C LYS A 47 -3.127 -9.598 -0.947 1.00 0.00 C ATOM 710 O LYS A 47 -3.615 -10.678 -0.617 1.00 0.00 O ATOM 711 CB LYS A 47 -1.724 -9.305 -2.997 1.00 0.00 C ATOM 712 CG LYS A 47 -1.718 -9.616 -4.484 1.00 0.00 C ATOM 713 CD LYS A 47 -0.469 -9.078 -5.161 1.00 0.00 C ATOM 714 CE LYS A 47 0.694 -10.051 -5.038 1.00 0.00 C ATOM 715 NZ LYS A 47 0.498 -11.259 -5.887 1.00 0.00 N ATOM 0 H LYS A 47 -2.874 -7.126 -2.869 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.818 -9.791 -2.961 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.167 -8.384 -2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.199 -10.099 -2.466 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.777 -10.694 -4.631 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.602 -9.182 -4.951 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.677 -8.889 -6.214 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.194 -8.122 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.618 -9.551 -5.326 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.806 -10.353 -3.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.407 -11.751 -6.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.184 -11.898 -5.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.134 -10.973 -6.818 1.00 0.00 H new ATOM 729 N GLU A 48 -2.578 -8.755 -0.078 1.00 0.00 N ATOM 730 CA GLU A 48 -2.516 -9.060 1.346 1.00 0.00 C ATOM 731 C GLU A 48 -3.915 -9.110 1.954 1.00 0.00 C ATOM 732 O GLU A 48 -4.200 -9.941 2.815 1.00 0.00 O ATOM 733 CB GLU A 48 -1.667 -8.018 2.077 1.00 0.00 C ATOM 734 CG GLU A 48 -0.174 -8.173 1.839 1.00 0.00 C ATOM 735 CD GLU A 48 0.153 -8.524 0.401 1.00 0.00 C ATOM 736 OE1 GLU A 48 -0.047 -9.695 0.016 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.610 -7.629 -0.340 1.00 0.00 O ATOM 0 H GLU A 48 -2.170 -7.856 -0.335 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.054 -10.040 1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.976 -7.022 1.759 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.865 -8.086 3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.331 -7.245 2.107 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.216 -8.950 2.497 1.00 0.00 H new ATOM 744 N ALA A 49 -4.783 -8.213 1.498 1.00 0.00 N ATOM 745 CA ALA A 49 -6.153 -8.154 1.995 1.00 0.00 C ATOM 746 C ALA A 49 -6.913 -9.433 1.661 1.00 0.00 C ATOM 747 O ALA A 49 -7.736 -9.899 2.448 1.00 0.00 O ATOM 748 CB ALA A 49 -6.872 -6.944 1.418 1.00 0.00 C ATOM 0 H ALA A 49 -4.562 -7.517 0.786 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.116 -8.057 3.080 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.893 -6.913 1.797 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.348 -6.035 1.712 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.891 -7.016 0.331 1.00 0.00 H new ATOM 754 N GLN A 50 -6.631 -9.995 0.490 1.00 0.00 N ATOM 755 CA GLN A 50 -7.290 -11.219 0.052 1.00 0.00 C ATOM 756 C GLN A 50 -6.659 -12.442 0.710 1.00 0.00 C ATOM 757 O GLN A 50 -7.360 -13.338 1.181 1.00 0.00 O ATOM 758 CB GLN A 50 -7.214 -11.348 -1.470 1.00 0.00 C ATOM 759 CG GLN A 50 -7.184 -12.788 -1.958 1.00 0.00 C ATOM 760 CD GLN A 50 -8.484 -13.521 -1.695 1.00 0.00 C ATOM 761 OE1 GLN A 50 -9.099 -13.360 -0.640 1.00 0.00 O ATOM 762 NE2 GLN A 50 -8.912 -14.333 -2.654 1.00 0.00 N ATOM 0 H GLN A 50 -5.951 -9.622 -0.172 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.336 -11.166 0.353 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.071 -10.841 -1.913 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.321 -10.834 -1.826 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.974 -12.801 -3.028 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.367 -13.317 -1.467 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.372 -14.437 -3.513 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -9.781 -14.853 -2.532 1.00 0.00 H new ATOM 771 N LYS A 51 -5.331 -12.474 0.738 1.00 0.00 N ATOM 772 CA LYS A 51 -4.604 -13.586 1.338 1.00 0.00 C ATOM 773 C LYS A 51 -4.884 -13.674 2.835 1.00 0.00 C ATOM 774 O LYS A 51 -5.130 -14.756 3.367 1.00 0.00 O ATOM 775 CB LYS A 51 -3.101 -13.428 1.098 1.00 0.00 C ATOM 776 CG LYS A 51 -2.676 -13.748 -0.325 1.00 0.00 C ATOM 777 CD LYS A 51 -1.414 -12.994 -0.712 1.00 0.00 C ATOM 778 CE LYS A 51 -0.166 -13.699 -0.202 1.00 0.00 C ATOM 779 NZ LYS A 51 0.321 -14.727 -1.163 1.00 0.00 N ATOM 0 H LYS A 51 -4.736 -11.741 0.352 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.946 -14.508 0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.809 -12.405 1.334 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -2.561 -14.080 1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.505 -14.820 -0.422 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -3.481 -13.490 -1.013 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.363 -12.900 -1.797 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.454 -11.983 -0.306 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.620 -12.965 -0.026 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.381 -14.171 0.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.172 -15.185 -0.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.420 -15.442 -1.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.551 -14.273 -2.070 1.00 0.00 H new ATOM 793 N GLU A 52 -4.847 -12.528 3.508 1.00 0.00 N ATOM 794 CA GLU A 52 -5.097 -12.477 4.944 1.00 0.00 C ATOM 795 C GLU A 52 -6.590 -12.344 5.231 1.00 0.00 C ATOM 796 O GLU A 52 -7.162 -13.136 5.979 1.00 0.00 O ATOM 797 CB GLU A 52 -4.339 -11.308 5.575 1.00 0.00 C ATOM 798 CG GLU A 52 -2.829 -11.483 5.562 1.00 0.00 C ATOM 799 CD GLU A 52 -2.353 -12.513 6.567 1.00 0.00 C ATOM 800 OE1 GLU A 52 -3.032 -12.695 7.599 1.00 0.00 O ATOM 801 OE2 GLU A 52 -1.299 -13.138 6.322 1.00 0.00 O ATOM 0 H GLU A 52 -4.646 -11.623 3.082 1.00 0.00 H new ATOM 0 HA GLU A 52 -4.742 -13.409 5.382 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.595 -10.391 5.044 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.673 -11.183 6.605 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.510 -11.781 4.563 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.354 -10.526 5.776 1.00 0.00 H new ATOM 808 N GLY A 53 -7.215 -11.335 4.631 1.00 0.00 N ATOM 809 CA GLY A 53 -8.634 -11.115 4.835 1.00 0.00 C ATOM 810 C GLY A 53 -8.912 -9.993 5.816 1.00 0.00 C ATOM 811 O GLY A 53 -9.089 -10.233 7.010 1.00 0.00 O ATOM 0 H GLY A 53 -6.763 -10.666 4.007 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -9.103 -10.882 3.879 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -9.092 -12.034 5.200 1.00 0.00 H new