USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=15 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 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 46 HIS : no HE2:sc= -2.85! C(o=-2.8!,f=-5.5!) USER MOD Single : A 10 LYS NZ :NH3+ -153:sc= -0.794 (180deg=-2.61!) USER MOD Single : A 14 MET CE :methyl 153:sc= -0.431 (180deg=-1.69!) USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -0.219 (180deg=-1.05) USER MOD Single : A 19 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0169) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.129 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 27 CYS SG : rot 93:sc= -0.112 USER MOD Single : A 28 LYS NZ :NH3+ -159:sc= -0.0686 (180deg=-0.483) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 80:sc= 0.903 USER MOD Single : A 34 CYS SG : rot 84:sc= -2.86 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 47 LYS NZ :NH3+ -178:sc= -0.375 (180deg=-0.409) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0683) USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 10 8.042 9.838 2.842 1.00 0.00 N ATOM 89 CA LYS A 10 7.027 10.780 3.299 1.00 0.00 C ATOM 90 C LYS A 10 6.123 11.206 2.146 1.00 0.00 C ATOM 91 O LYS A 10 4.945 10.851 2.106 1.00 0.00 O ATOM 92 CB LYS A 10 7.687 12.010 3.925 1.00 0.00 C ATOM 93 CG LYS A 10 6.697 13.069 4.375 1.00 0.00 C ATOM 94 CD LYS A 10 5.915 12.618 5.598 1.00 0.00 C ATOM 95 CE LYS A 10 4.633 11.900 5.206 1.00 0.00 C ATOM 96 NZ LYS A 10 3.486 12.841 5.081 1.00 0.00 N ATOM 0 HA LYS A 10 6.417 10.281 4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.284 11.695 4.781 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.374 12.451 3.202 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.229 13.993 4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.006 13.291 3.562 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.534 11.955 6.203 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.674 13.483 6.217 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.782 11.382 4.259 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.400 11.140 5.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.598 12.333 5.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.595 13.614 5.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.463 13.234 4.119 1.00 0.00 H new ATOM 110 N GLU A 11 6.682 11.968 1.212 1.00 0.00 N ATOM 111 CA GLU A 11 5.925 12.441 0.059 1.00 0.00 C ATOM 112 C GLU A 11 5.157 11.296 -0.595 1.00 0.00 C ATOM 113 O GLU A 11 3.943 11.376 -0.784 1.00 0.00 O ATOM 114 CB GLU A 11 6.862 13.090 -0.963 1.00 0.00 C ATOM 115 CG GLU A 11 8.103 12.266 -1.260 1.00 0.00 C ATOM 116 CD GLU A 11 9.284 13.121 -1.677 1.00 0.00 C ATOM 117 OE1 GLU A 11 9.749 13.933 -0.851 1.00 0.00 O ATOM 118 OE2 GLU A 11 9.744 12.977 -2.829 1.00 0.00 O ATOM 0 H GLU A 11 7.656 12.271 1.231 1.00 0.00 H new ATOM 0 HA GLU A 11 5.208 13.184 0.408 1.00 0.00 H new ATOM 0 HB2 GLU A 11 6.315 13.255 -1.891 1.00 0.00 H new ATOM 0 HB3 GLU A 11 7.166 14.069 -0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.372 11.688 -0.375 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.879 11.551 -2.052 1.00 0.00 H new ATOM 125 N LEU A 12 5.874 10.231 -0.939 1.00 0.00 N ATOM 126 CA LEU A 12 5.261 9.069 -1.572 1.00 0.00 C ATOM 127 C LEU A 12 4.151 8.494 -0.698 1.00 0.00 C ATOM 128 O LEU A 12 3.066 8.174 -1.184 1.00 0.00 O ATOM 129 CB LEU A 12 6.317 7.997 -1.847 1.00 0.00 C ATOM 130 CG LEU A 12 7.089 8.136 -3.159 1.00 0.00 C ATOM 131 CD1 LEU A 12 6.218 7.728 -4.337 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.591 9.562 -3.334 1.00 0.00 C ATOM 0 H LEU A 12 6.880 10.149 -0.790 1.00 0.00 H new ATOM 0 HA LEU A 12 4.823 9.390 -2.517 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.033 8.002 -1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.828 7.023 -1.838 1.00 0.00 H new ATOM 0 HG LEU A 12 7.951 7.470 -3.123 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.785 7.834 -5.262 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.908 6.690 -4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.336 8.368 -4.376 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.138 9.642 -4.273 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.743 10.247 -3.348 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.252 9.819 -2.506 1.00 0.00 H new ATOM 144 N LEU A 13 4.430 8.367 0.595 1.00 0.00 N ATOM 145 CA LEU A 13 3.455 7.832 1.539 1.00 0.00 C ATOM 146 C LEU A 13 2.137 8.595 1.451 1.00 0.00 C ATOM 147 O LEU A 13 1.065 8.025 1.647 1.00 0.00 O ATOM 148 CB LEU A 13 4.005 7.903 2.965 1.00 0.00 C ATOM 149 CG LEU A 13 2.979 7.748 4.088 1.00 0.00 C ATOM 150 CD1 LEU A 13 2.798 6.281 4.447 1.00 0.00 C ATOM 151 CD2 LEU A 13 3.401 8.549 5.311 1.00 0.00 C ATOM 0 H LEU A 13 5.323 8.627 1.013 1.00 0.00 H new ATOM 0 HA LEU A 13 3.268 6.790 1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.761 7.126 3.081 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.510 8.861 3.091 1.00 0.00 H new ATOM 0 HG LEU A 13 2.023 8.136 3.736 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.064 6.190 5.248 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.450 5.733 3.572 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.750 5.867 4.779 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.659 8.427 6.100 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.368 8.191 5.664 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.479 9.604 5.046 1.00 0.00 H new ATOM 163 N MET A 14 2.227 9.888 1.154 1.00 0.00 N ATOM 164 CA MET A 14 1.041 10.728 1.037 1.00 0.00 C ATOM 165 C MET A 14 0.423 10.606 -0.353 1.00 0.00 C ATOM 166 O MET A 14 -0.748 10.929 -0.553 1.00 0.00 O ATOM 167 CB MET A 14 1.394 12.189 1.324 1.00 0.00 C ATOM 168 CG MET A 14 1.260 12.569 2.790 1.00 0.00 C ATOM 169 SD MET A 14 1.463 14.339 3.069 1.00 0.00 S ATOM 170 CE MET A 14 0.354 15.006 1.831 1.00 0.00 C ATOM 0 H MET A 14 3.108 10.376 0.990 1.00 0.00 H new ATOM 0 HA MET A 14 0.311 10.387 1.771 1.00 0.00 H new ATOM 0 HB2 MET A 14 2.418 12.377 1.000 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.748 12.834 0.729 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.281 12.257 3.154 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.004 12.025 3.372 1.00 0.00 H new ATOM 0 HE1 MET A 14 -0.007 15.982 2.154 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.885 15.110 0.885 1.00 0.00 H new ATOM 0 HE3 MET A 14 -0.492 14.332 1.699 1.00 0.00 H new ATOM 180 N LYS A 15 1.217 10.139 -1.309 1.00 0.00 N ATOM 181 CA LYS A 15 0.749 9.973 -2.680 1.00 0.00 C ATOM 182 C LYS A 15 -0.097 8.711 -2.817 1.00 0.00 C ATOM 183 O LYS A 15 -1.120 8.708 -3.504 1.00 0.00 O ATOM 184 CB LYS A 15 1.937 9.910 -3.643 1.00 0.00 C ATOM 185 CG LYS A 15 2.362 11.268 -4.174 1.00 0.00 C ATOM 186 CD LYS A 15 3.146 11.140 -5.470 1.00 0.00 C ATOM 187 CE LYS A 15 4.624 10.898 -5.205 1.00 0.00 C ATOM 188 NZ LYS A 15 5.259 12.051 -4.510 1.00 0.00 N ATOM 0 H LYS A 15 2.189 9.868 -1.160 1.00 0.00 H new ATOM 0 HA LYS A 15 0.130 10.834 -2.932 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.783 9.447 -3.134 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.679 9.265 -4.483 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.480 11.887 -4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.972 11.777 -3.428 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.742 10.318 -6.061 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.025 12.048 -6.061 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.742 9.999 -4.600 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.137 10.716 -6.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.279 12.061 -4.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.830 12.937 -4.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.112 11.962 -3.484 1.00 0.00 H new ATOM 202 N LEU A 16 0.335 7.641 -2.159 1.00 0.00 N ATOM 203 CA LEU A 16 -0.384 6.372 -2.207 1.00 0.00 C ATOM 204 C LEU A 16 -1.664 6.440 -1.379 1.00 0.00 C ATOM 205 O LEU A 16 -2.682 5.851 -1.742 1.00 0.00 O ATOM 206 CB LEU A 16 0.507 5.239 -1.696 1.00 0.00 C ATOM 207 CG LEU A 16 -0.182 3.892 -1.472 1.00 0.00 C ATOM 208 CD1 LEU A 16 -0.763 3.366 -2.775 1.00 0.00 C ATOM 209 CD2 LEU A 16 0.793 2.887 -0.876 1.00 0.00 C ATOM 0 H LEU A 16 1.179 7.626 -1.586 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.654 6.174 -3.244 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.320 5.095 -2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.958 5.555 -0.755 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.000 4.037 -0.766 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.249 2.407 -2.596 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.494 4.077 -3.161 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.037 3.237 -3.504 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.286 1.934 -0.723 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.632 2.746 -1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.161 3.260 0.080 1.00 0.00 H new ATOM 221 N ARG A 17 -1.605 7.164 -0.266 1.00 0.00 N ATOM 222 CA ARG A 17 -2.759 7.310 0.613 1.00 0.00 C ATOM 223 C ARG A 17 -3.938 7.925 -0.136 1.00 0.00 C ATOM 224 O ARG A 17 -5.074 7.470 -0.005 1.00 0.00 O ATOM 225 CB ARG A 17 -2.400 8.178 1.821 1.00 0.00 C ATOM 226 CG ARG A 17 -3.601 8.572 2.665 1.00 0.00 C ATOM 227 CD ARG A 17 -3.918 7.514 3.710 1.00 0.00 C ATOM 228 NE ARG A 17 -4.701 8.056 4.818 1.00 0.00 N ATOM 229 CZ ARG A 17 -5.994 8.349 4.729 1.00 0.00 C ATOM 230 NH1 ARG A 17 -6.645 8.154 3.591 1.00 0.00 N ATOM 231 NH2 ARG A 17 -6.637 8.839 5.781 1.00 0.00 N ATOM 0 H ARG A 17 -0.770 7.659 0.048 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.048 6.318 0.960 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.688 7.639 2.446 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -1.899 9.081 1.473 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.404 9.524 3.158 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.468 8.720 2.020 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.468 6.697 3.243 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.988 7.094 4.094 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.230 8.218 5.708 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.153 7.778 2.780 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.638 8.380 3.526 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.139 8.991 6.658 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.630 9.064 5.713 1.00 0.00 H new ATOM 245 N ARG A 18 -3.659 8.961 -0.920 1.00 0.00 N ATOM 246 CA ARG A 18 -4.696 9.639 -1.689 1.00 0.00 C ATOM 247 C ARG A 18 -5.050 8.845 -2.943 1.00 0.00 C ATOM 248 O ARG A 18 -5.818 9.307 -3.787 1.00 0.00 O ATOM 249 CB ARG A 18 -4.237 11.046 -2.075 1.00 0.00 C ATOM 250 CG ARG A 18 -2.981 11.063 -2.930 1.00 0.00 C ATOM 251 CD ARG A 18 -2.825 12.386 -3.665 1.00 0.00 C ATOM 252 NE ARG A 18 -2.362 13.452 -2.781 1.00 0.00 N ATOM 253 CZ ARG A 18 -2.136 14.696 -3.187 1.00 0.00 C ATOM 254 NH1 ARG A 18 -2.330 15.029 -4.456 1.00 0.00 N ATOM 255 NH2 ARG A 18 -1.715 15.611 -2.323 1.00 0.00 N ATOM 0 H ARG A 18 -2.723 9.349 -1.040 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.586 9.714 -1.064 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.041 11.546 -2.615 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.056 11.622 -1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.108 10.890 -2.300 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.020 10.247 -3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.119 12.263 -4.486 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.780 12.670 -4.106 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.204 13.229 -1.798 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.654 14.329 -5.123 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.156 15.985 -4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.565 15.359 -1.346 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.542 16.566 -2.636 1.00 0.00 H new ATOM 269 N LYS A 19 -4.484 7.649 -3.059 1.00 0.00 N ATOM 270 CA LYS A 19 -4.739 6.789 -4.209 1.00 0.00 C ATOM 271 C LYS A 19 -5.588 5.586 -3.811 1.00 0.00 C ATOM 272 O LYS A 19 -6.495 5.184 -4.541 1.00 0.00 O ATOM 273 CB LYS A 19 -3.418 6.316 -4.821 1.00 0.00 C ATOM 274 CG LYS A 19 -3.497 6.064 -6.316 1.00 0.00 C ATOM 275 CD LYS A 19 -2.161 6.318 -6.995 1.00 0.00 C ATOM 276 CE LYS A 19 -2.046 5.551 -8.303 1.00 0.00 C ATOM 277 NZ LYS A 19 -1.019 6.143 -9.205 1.00 0.00 N ATOM 0 H LYS A 19 -3.845 7.252 -2.370 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.288 7.369 -4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.649 7.064 -4.627 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.104 5.399 -4.322 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.808 5.035 -6.497 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.258 6.709 -6.755 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.046 7.385 -7.186 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.351 6.025 -6.327 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.790 4.512 -8.094 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.012 5.546 -8.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.911 5.544 -10.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.318 7.096 -9.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.110 6.203 -8.704 1.00 0.00 H new ATOM 291 N THR A 20 -5.288 5.014 -2.649 1.00 0.00 N ATOM 292 CA THR A 20 -6.024 3.857 -2.154 1.00 0.00 C ATOM 293 C THR A 20 -6.887 4.227 -0.953 1.00 0.00 C ATOM 294 O THR A 20 -8.060 3.865 -0.885 1.00 0.00 O ATOM 295 CB THR A 20 -5.071 2.715 -1.755 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.271 3.112 -0.636 1.00 0.00 O ATOM 297 CG2 THR A 20 -4.170 2.331 -2.919 1.00 0.00 C ATOM 0 H THR A 20 -4.540 5.333 -2.033 1.00 0.00 H new ATOM 0 HA THR A 20 -6.665 3.518 -2.968 1.00 0.00 H new ATOM 0 HB THR A 20 -5.673 1.849 -1.481 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.669 2.380 -0.388 1.00 0.00 H new ATOM 0 HG21 THR A 20 -3.506 1.523 -2.614 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.781 2.001 -3.759 1.00 0.00 H new ATOM 0 HG23 THR A 20 -3.576 3.194 -3.220 1.00 0.00 H new ATOM 305 N GLY A 21 -6.297 4.951 -0.007 1.00 0.00 N ATOM 306 CA GLY A 21 -7.028 5.358 1.179 1.00 0.00 C ATOM 307 C GLY A 21 -6.562 4.632 2.425 1.00 0.00 C ATOM 308 O GLY A 21 -6.566 5.196 3.519 1.00 0.00 O ATOM 0 H GLY A 21 -5.326 5.263 -0.041 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.911 6.432 1.323 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.091 5.170 1.029 1.00 0.00 H new ATOM 312 N TYR A 22 -6.160 3.376 2.260 1.00 0.00 N ATOM 313 CA TYR A 22 -5.693 2.570 3.381 1.00 0.00 C ATOM 314 C TYR A 22 -4.887 3.415 4.362 1.00 0.00 C ATOM 315 O TYR A 22 -4.187 4.348 3.966 1.00 0.00 O ATOM 316 CB TYR A 22 -4.842 1.402 2.878 1.00 0.00 C ATOM 317 CG TYR A 22 -5.657 0.241 2.355 1.00 0.00 C ATOM 318 CD1 TYR A 22 -6.039 0.179 1.021 1.00 0.00 C ATOM 319 CD2 TYR A 22 -6.045 -0.795 3.196 1.00 0.00 C ATOM 320 CE1 TYR A 22 -6.784 -0.880 0.539 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.789 -1.859 2.723 1.00 0.00 C ATOM 322 CZ TYR A 22 -7.156 -1.897 1.394 1.00 0.00 C ATOM 323 OH TYR A 22 -7.898 -2.954 0.919 1.00 0.00 O ATOM 0 H TYR A 22 -6.148 2.895 1.361 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.567 2.177 3.901 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.183 1.758 2.086 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.205 1.051 3.690 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.749 0.973 0.349 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.760 -0.768 4.237 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.074 -0.912 -0.501 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.081 -2.656 3.390 1.00 0.00 H new ATOM 0 HH TYR A 22 -8.075 -3.584 1.649 1.00 0.00 H new ATOM 333 N SER A 23 -4.989 3.082 5.645 1.00 0.00 N ATOM 334 CA SER A 23 -4.273 3.811 6.684 1.00 0.00 C ATOM 335 C SER A 23 -2.851 4.136 6.238 1.00 0.00 C ATOM 336 O SER A 23 -2.224 3.364 5.512 1.00 0.00 O ATOM 337 CB SER A 23 -4.239 2.996 7.978 1.00 0.00 C ATOM 338 OG SER A 23 -3.571 3.703 9.009 1.00 0.00 O ATOM 0 H SER A 23 -5.561 2.311 5.989 1.00 0.00 H new ATOM 0 HA SER A 23 -4.802 4.747 6.866 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.257 2.764 8.292 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.736 2.046 7.800 1.00 0.00 H new ATOM 0 HG SER A 23 -3.564 3.161 9.826 1.00 0.00 H new ATOM 344 N PHE A 24 -2.347 5.285 6.676 1.00 0.00 N ATOM 345 CA PHE A 24 -1.000 5.715 6.322 1.00 0.00 C ATOM 346 C PHE A 24 0.016 4.614 6.612 1.00 0.00 C ATOM 347 O PHE A 24 0.866 4.302 5.777 1.00 0.00 O ATOM 348 CB PHE A 24 -0.627 6.984 7.092 1.00 0.00 C ATOM 349 CG PHE A 24 -1.116 8.246 6.441 1.00 0.00 C ATOM 350 CD1 PHE A 24 -0.375 8.859 5.444 1.00 0.00 C ATOM 351 CD2 PHE A 24 -2.318 8.818 6.826 1.00 0.00 C ATOM 352 CE1 PHE A 24 -0.823 10.020 4.843 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.771 9.979 6.228 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.022 10.581 5.236 1.00 0.00 C ATOM 0 H PHE A 24 -2.852 5.936 7.278 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.983 5.929 5.253 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.038 6.922 8.100 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.457 7.033 7.192 1.00 0.00 H new ATOM 0 HD1 PHE A 24 0.564 8.425 5.133 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.907 8.352 7.602 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.236 10.488 4.067 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.710 10.415 6.536 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.373 11.489 4.768 1.00 0.00 H new ATOM 364 N VAL A 25 -0.078 4.028 7.801 1.00 0.00 N ATOM 365 CA VAL A 25 0.831 2.961 8.202 1.00 0.00 C ATOM 366 C VAL A 25 0.793 1.805 7.210 1.00 0.00 C ATOM 367 O VAL A 25 1.833 1.305 6.783 1.00 0.00 O ATOM 368 CB VAL A 25 0.488 2.429 9.607 1.00 0.00 C ATOM 369 CG1 VAL A 25 1.429 1.300 9.995 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.541 3.554 10.629 1.00 0.00 C ATOM 0 H VAL A 25 -0.775 4.274 8.504 1.00 0.00 H new ATOM 0 HA VAL A 25 1.833 3.389 8.218 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.527 2.033 9.589 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.171 0.937 10.990 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.336 0.486 9.277 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.456 1.666 9.997 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.296 3.161 11.616 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.543 3.982 10.647 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.178 4.326 10.357 1.00 0.00 H new ATOM 380 N ASN A 26 -0.414 1.384 6.846 1.00 0.00 N ATOM 381 CA ASN A 26 -0.588 0.285 5.903 1.00 0.00 C ATOM 382 C ASN A 26 0.061 0.611 4.562 1.00 0.00 C ATOM 383 O ASN A 26 0.749 -0.224 3.974 1.00 0.00 O ATOM 384 CB ASN A 26 -2.076 -0.012 5.703 1.00 0.00 C ATOM 385 CG ASN A 26 -2.718 -0.606 6.942 1.00 0.00 C ATOM 386 OD1 ASN A 26 -2.059 -0.802 7.963 1.00 0.00 O ATOM 387 ND2 ASN A 26 -4.011 -0.896 6.856 1.00 0.00 N ATOM 0 H ASN A 26 -1.286 1.787 7.190 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.100 -0.597 6.318 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.595 0.908 5.434 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.197 -0.702 4.868 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.498 -1.298 7.657 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.517 -0.716 5.989 1.00 0.00 H new ATOM 394 N CYS A 27 -0.161 1.831 4.084 1.00 0.00 N ATOM 395 CA CYS A 27 0.402 2.268 2.812 1.00 0.00 C ATOM 396 C CYS A 27 1.924 2.166 2.827 1.00 0.00 C ATOM 397 O CYS A 27 2.527 1.585 1.924 1.00 0.00 O ATOM 398 CB CYS A 27 -0.021 3.707 2.511 1.00 0.00 C ATOM 399 SG CYS A 27 -1.702 3.862 1.863 1.00 0.00 S ATOM 0 H CYS A 27 -0.727 2.535 4.559 1.00 0.00 H new ATOM 0 HA CYS A 27 0.019 1.613 2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.061 4.297 3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.676 4.136 1.791 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.529 4.067 2.845 1.00 0.00 H new ATOM 405 N LYS A 28 2.540 2.735 3.857 1.00 0.00 N ATOM 406 CA LYS A 28 3.991 2.709 3.991 1.00 0.00 C ATOM 407 C LYS A 28 4.532 1.299 3.773 1.00 0.00 C ATOM 408 O LYS A 28 5.506 1.102 3.046 1.00 0.00 O ATOM 409 CB LYS A 28 4.406 3.218 5.373 1.00 0.00 C ATOM 410 CG LYS A 28 5.885 3.544 5.483 1.00 0.00 C ATOM 411 CD LYS A 28 6.226 4.143 6.837 1.00 0.00 C ATOM 412 CE LYS A 28 5.814 5.605 6.919 1.00 0.00 C ATOM 413 NZ LYS A 28 6.587 6.452 5.969 1.00 0.00 N ATOM 0 H LYS A 28 2.056 3.220 4.612 1.00 0.00 H new ATOM 0 HA LYS A 28 4.413 3.363 3.228 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.827 4.111 5.611 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.152 2.465 6.119 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.471 2.638 5.327 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.164 4.243 4.695 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.725 3.578 7.623 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.298 4.055 7.015 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.749 5.695 6.703 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.965 5.969 7.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.554 7.443 6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.576 6.130 5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.172 6.375 5.018 1.00 0.00 H new ATOM 427 N LYS A 29 3.894 0.321 4.407 1.00 0.00 N ATOM 428 CA LYS A 29 4.309 -1.071 4.281 1.00 0.00 C ATOM 429 C LYS A 29 4.262 -1.523 2.825 1.00 0.00 C ATOM 430 O LYS A 29 5.148 -2.239 2.359 1.00 0.00 O ATOM 431 CB LYS A 29 3.412 -1.971 5.134 1.00 0.00 C ATOM 432 CG LYS A 29 4.115 -3.213 5.654 1.00 0.00 C ATOM 433 CD LYS A 29 3.345 -3.853 6.797 1.00 0.00 C ATOM 434 CE LYS A 29 2.308 -4.841 6.285 1.00 0.00 C ATOM 435 NZ LYS A 29 1.496 -5.416 7.394 1.00 0.00 N ATOM 0 H LYS A 29 3.087 0.467 5.014 1.00 0.00 H new ATOM 0 HA LYS A 29 5.337 -1.151 4.635 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.034 -1.397 5.980 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.548 -2.274 4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 29 4.230 -3.933 4.844 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.117 -2.950 5.992 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.039 -4.365 7.463 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.852 -3.078 7.384 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.650 -4.341 5.574 1.00 0.00 H new ATOM 0 HE3 LYS A 29 2.808 -5.646 5.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 0.801 -6.084 7.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.121 -5.915 8.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 0.999 -4.651 7.893 1.00 0.00 H new ATOM 449 N ALA A 30 3.225 -1.098 2.111 1.00 0.00 N ATOM 450 CA ALA A 30 3.065 -1.457 0.707 1.00 0.00 C ATOM 451 C ALA A 30 4.158 -0.825 -0.148 1.00 0.00 C ATOM 452 O ALA A 30 4.737 -1.479 -1.016 1.00 0.00 O ATOM 453 CB ALA A 30 1.691 -1.035 0.208 1.00 0.00 C ATOM 0 H ALA A 30 2.483 -0.505 2.482 1.00 0.00 H new ATOM 0 HA ALA A 30 3.153 -2.540 0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.585 -1.309 -0.842 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.921 -1.537 0.794 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.581 0.044 0.314 1.00 0.00 H new ATOM 459 N LEU A 31 4.434 0.450 0.101 1.00 0.00 N ATOM 460 CA LEU A 31 5.458 1.172 -0.648 1.00 0.00 C ATOM 461 C LEU A 31 6.834 0.554 -0.422 1.00 0.00 C ATOM 462 O LEU A 31 7.630 0.432 -1.352 1.00 0.00 O ATOM 463 CB LEU A 31 5.474 2.645 -0.237 1.00 0.00 C ATOM 464 CG LEU A 31 4.403 3.531 -0.875 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.199 4.796 -0.055 1.00 0.00 C ATOM 466 CD2 LEU A 31 4.781 3.878 -2.307 1.00 0.00 C ATOM 0 H LEU A 31 3.964 1.006 0.815 1.00 0.00 H new ATOM 0 HA LEU A 31 5.217 1.100 -1.709 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.365 2.701 0.846 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.452 3.059 -0.481 1.00 0.00 H new ATOM 0 HG LEU A 31 3.464 2.977 -0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.434 5.414 -0.524 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.882 4.529 0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.135 5.353 -0.006 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.007 4.509 -2.745 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.731 4.412 -2.313 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.876 2.962 -2.890 1.00 0.00 H new ATOM 478 N GLU A 32 7.106 0.164 0.820 1.00 0.00 N ATOM 479 CA GLU A 32 8.386 -0.442 1.166 1.00 0.00 C ATOM 480 C GLU A 32 8.513 -1.834 0.553 1.00 0.00 C ATOM 481 O GLU A 32 9.551 -2.186 -0.007 1.00 0.00 O ATOM 482 CB GLU A 32 8.540 -0.527 2.686 1.00 0.00 C ATOM 483 CG GLU A 32 9.007 0.770 3.324 1.00 0.00 C ATOM 484 CD GLU A 32 9.743 0.546 4.631 1.00 0.00 C ATOM 485 OE1 GLU A 32 9.528 -0.512 5.259 1.00 0.00 O ATOM 486 OE2 GLU A 32 10.534 1.428 5.026 1.00 0.00 O ATOM 0 H GLU A 32 6.458 0.257 1.602 1.00 0.00 H new ATOM 0 HA GLU A 32 9.178 0.188 0.761 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.584 -0.814 3.124 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.251 -1.317 2.927 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.661 1.297 2.629 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.146 1.414 3.502 1.00 0.00 H new ATOM 493 N THR A 33 7.448 -2.622 0.663 1.00 0.00 N ATOM 494 CA THR A 33 7.439 -3.975 0.121 1.00 0.00 C ATOM 495 C THR A 33 7.427 -3.957 -1.403 1.00 0.00 C ATOM 496 O THR A 33 7.894 -4.897 -2.048 1.00 0.00 O ATOM 497 CB THR A 33 6.221 -4.773 0.623 1.00 0.00 C ATOM 498 OG1 THR A 33 6.221 -4.817 2.055 1.00 0.00 O ATOM 499 CG2 THR A 33 6.235 -6.189 0.067 1.00 0.00 C ATOM 0 H THR A 33 6.580 -2.346 1.123 1.00 0.00 H new ATOM 0 HA THR A 33 8.351 -4.461 0.469 1.00 0.00 H new ATOM 0 HB THR A 33 5.318 -4.272 0.275 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.869 -3.974 2.408 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.365 -6.733 0.435 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.206 -6.153 -1.022 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.144 -6.697 0.389 1.00 0.00 H new ATOM 507 N CYS A 34 6.892 -2.883 -1.973 1.00 0.00 N ATOM 508 CA CYS A 34 6.819 -2.743 -3.423 1.00 0.00 C ATOM 509 C CYS A 34 7.999 -1.934 -3.951 1.00 0.00 C ATOM 510 O CYS A 34 8.361 -2.035 -5.123 1.00 0.00 O ATOM 511 CB CYS A 34 5.505 -2.074 -3.827 1.00 0.00 C ATOM 512 SG CYS A 34 4.028 -3.008 -3.363 1.00 0.00 S ATOM 0 H CYS A 34 6.502 -2.097 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 34 6.860 -3.740 -3.862 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.456 -1.086 -3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.503 -1.924 -4.907 1.00 0.00 H new ATOM 0 HG CYS A 34 3.711 -2.735 -2.132 1.00 0.00 H new ATOM 518 N GLY A 35 8.596 -1.128 -3.078 1.00 0.00 N ATOM 519 CA GLY A 35 9.728 -0.311 -3.475 1.00 0.00 C ATOM 520 C GLY A 35 9.304 1.028 -4.045 1.00 0.00 C ATOM 521 O GLY A 35 9.475 1.286 -5.235 1.00 0.00 O ATOM 0 H GLY A 35 8.316 -1.026 -2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.374 -0.147 -2.613 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.318 -0.848 -4.218 1.00 0.00 H new ATOM 525 N GLY A 36 8.748 1.884 -3.192 1.00 0.00 N ATOM 526 CA GLY A 36 8.306 3.193 -3.637 1.00 0.00 C ATOM 527 C GLY A 36 7.490 3.126 -4.912 1.00 0.00 C ATOM 528 O GLY A 36 7.565 4.023 -5.753 1.00 0.00 O ATOM 0 H GLY A 36 8.596 1.694 -2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.710 3.658 -2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.175 3.831 -3.798 1.00 0.00 H new ATOM 532 N ASP A 37 6.709 2.062 -5.058 1.00 0.00 N ATOM 533 CA ASP A 37 5.875 1.881 -6.241 1.00 0.00 C ATOM 534 C ASP A 37 4.421 2.230 -5.939 1.00 0.00 C ATOM 535 O ASP A 37 3.799 1.636 -5.058 1.00 0.00 O ATOM 536 CB ASP A 37 5.973 0.441 -6.745 1.00 0.00 C ATOM 537 CG ASP A 37 5.573 0.308 -8.202 1.00 0.00 C ATOM 538 OD1 ASP A 37 4.777 1.145 -8.677 1.00 0.00 O ATOM 539 OD2 ASP A 37 6.058 -0.631 -8.866 1.00 0.00 O ATOM 0 H ASP A 37 6.636 1.311 -4.372 1.00 0.00 H new ATOM 0 HA ASP A 37 6.238 2.554 -7.018 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.995 0.084 -6.618 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.334 -0.198 -6.136 1.00 0.00 H new ATOM 544 N LEU A 38 3.885 3.198 -6.675 1.00 0.00 N ATOM 545 CA LEU A 38 2.504 3.627 -6.486 1.00 0.00 C ATOM 546 C LEU A 38 1.531 2.601 -7.060 1.00 0.00 C ATOM 547 O LEU A 38 0.518 2.276 -6.440 1.00 0.00 O ATOM 548 CB LEU A 38 2.277 4.987 -7.148 1.00 0.00 C ATOM 549 CG LEU A 38 2.530 6.212 -6.268 1.00 0.00 C ATOM 550 CD1 LEU A 38 1.436 6.351 -5.220 1.00 0.00 C ATOM 551 CD2 LEU A 38 3.897 6.121 -5.606 1.00 0.00 C ATOM 0 H LEU A 38 4.386 3.700 -7.408 1.00 0.00 H new ATOM 0 HA LEU A 38 2.320 3.715 -5.415 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.922 5.054 -8.024 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.248 5.028 -7.506 1.00 0.00 H new ATOM 0 HG LEU A 38 2.514 7.099 -6.901 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.632 7.228 -4.603 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.471 6.464 -5.714 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.420 5.461 -4.591 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.059 7.001 -4.984 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.942 5.225 -4.986 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.670 6.071 -6.373 1.00 0.00 H new ATOM 563 N LYS A 39 1.847 2.093 -8.246 1.00 0.00 N ATOM 564 CA LYS A 39 1.004 1.102 -8.903 1.00 0.00 C ATOM 565 C LYS A 39 1.036 -0.224 -8.150 1.00 0.00 C ATOM 566 O LYS A 39 -0.005 -0.746 -7.751 1.00 0.00 O ATOM 567 CB LYS A 39 1.461 0.890 -10.348 1.00 0.00 C ATOM 568 CG LYS A 39 0.611 -0.109 -11.115 1.00 0.00 C ATOM 569 CD LYS A 39 -0.717 0.496 -11.537 1.00 0.00 C ATOM 570 CE LYS A 39 -1.722 -0.578 -11.922 1.00 0.00 C ATOM 571 NZ LYS A 39 -1.346 -1.260 -13.191 1.00 0.00 N ATOM 0 H LYS A 39 2.682 2.352 -8.772 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.020 1.476 -8.903 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.442 1.847 -10.870 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.496 0.548 -10.346 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.154 -0.448 -11.997 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.431 -0.987 -10.494 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.120 1.097 -10.722 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.560 1.168 -12.381 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.792 -1.314 -11.121 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.710 -0.129 -12.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.056 -1.985 -13.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.304 -0.562 -13.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.415 -1.710 -13.081 1.00 0.00 H new ATOM 585 N GLN A 40 2.236 -0.762 -7.958 1.00 0.00 N ATOM 586 CA GLN A 40 2.402 -2.027 -7.252 1.00 0.00 C ATOM 587 C GLN A 40 1.926 -1.910 -5.808 1.00 0.00 C ATOM 588 O GLN A 40 1.416 -2.872 -5.233 1.00 0.00 O ATOM 589 CB GLN A 40 3.867 -2.465 -7.284 1.00 0.00 C ATOM 590 CG GLN A 40 4.215 -3.339 -8.478 1.00 0.00 C ATOM 591 CD GLN A 40 4.024 -4.816 -8.195 1.00 0.00 C ATOM 592 OE1 GLN A 40 2.770 -5.252 -8.145 1.00 0.00 O flip ATOM 593 NE2 GLN A 40 4.992 -5.557 -8.024 1.00 0.00 N flip ATOM 0 H GLN A 40 3.107 -0.342 -8.281 1.00 0.00 H new ATOM 0 HA GLN A 40 1.795 -2.778 -7.757 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.502 -1.579 -7.295 1.00 0.00 H new ATOM 0 HB3 GLN A 40 4.095 -3.009 -6.367 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.594 -3.052 -9.327 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.251 -3.159 -8.766 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.938 -5.179 -8.071 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.848 -6.549 -7.835 1.00 0.00 H new ATOM 602 N ALA A 41 2.095 -0.727 -5.228 1.00 0.00 N ATOM 603 CA ALA A 41 1.681 -0.484 -3.851 1.00 0.00 C ATOM 604 C ALA A 41 0.257 -0.974 -3.612 1.00 0.00 C ATOM 605 O ALA A 41 0.007 -1.764 -2.702 1.00 0.00 O ATOM 606 CB ALA A 41 1.796 0.996 -3.519 1.00 0.00 C ATOM 0 H ALA A 41 2.516 0.079 -5.690 1.00 0.00 H new ATOM 0 HA ALA A 41 2.345 -1.045 -3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.484 1.163 -2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.830 1.317 -3.641 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.156 1.570 -4.189 1.00 0.00 H new ATOM 612 N GLU A 42 -0.673 -0.498 -4.435 1.00 0.00 N ATOM 613 CA GLU A 42 -2.073 -0.887 -4.310 1.00 0.00 C ATOM 614 C GLU A 42 -2.242 -2.388 -4.529 1.00 0.00 C ATOM 615 O GLU A 42 -2.795 -3.090 -3.683 1.00 0.00 O ATOM 616 CB GLU A 42 -2.931 -0.114 -5.314 1.00 0.00 C ATOM 617 CG GLU A 42 -4.297 -0.736 -5.553 1.00 0.00 C ATOM 618 CD GLU A 42 -5.336 0.284 -5.977 1.00 0.00 C ATOM 619 OE1 GLU A 42 -5.090 1.494 -5.790 1.00 0.00 O ATOM 620 OE2 GLU A 42 -6.395 -0.128 -6.495 1.00 0.00 O ATOM 0 H GLU A 42 -0.482 0.156 -5.194 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.402 -0.645 -3.299 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.064 0.907 -4.956 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.398 -0.052 -6.263 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.213 -1.504 -6.321 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.631 -1.232 -4.642 1.00 0.00 H new ATOM 627 N ILE A 43 -1.763 -2.871 -5.670 1.00 0.00 N ATOM 628 CA ILE A 43 -1.860 -4.287 -6.000 1.00 0.00 C ATOM 629 C ILE A 43 -1.448 -5.157 -4.817 1.00 0.00 C ATOM 630 O ILE A 43 -2.031 -6.215 -4.579 1.00 0.00 O ATOM 631 CB ILE A 43 -0.984 -4.644 -7.215 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.434 -3.854 -8.446 1.00 0.00 C ATOM 633 CG2 ILE A 43 -1.041 -6.139 -7.489 1.00 0.00 C ATOM 634 CD1 ILE A 43 -0.472 -3.949 -9.610 1.00 0.00 C ATOM 0 H ILE A 43 -1.304 -2.302 -6.382 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.904 -4.482 -6.246 1.00 0.00 H new ATOM 0 HB ILE A 43 0.048 -4.375 -6.991 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.412 -4.217 -8.763 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.556 -2.806 -8.171 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.417 -6.375 -8.351 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.677 -6.683 -6.617 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.070 -6.432 -7.696 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.855 -3.365 -10.447 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.501 -3.559 -9.311 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.368 -4.991 -9.912 1.00 0.00 H new ATOM 646 N TRP A 44 -0.442 -4.704 -4.079 1.00 0.00 N ATOM 647 CA TRP A 44 0.047 -5.440 -2.919 1.00 0.00 C ATOM 648 C TRP A 44 -0.999 -5.466 -1.810 1.00 0.00 C ATOM 649 O TRP A 44 -1.453 -6.534 -1.396 1.00 0.00 O ATOM 650 CB TRP A 44 1.342 -4.813 -2.400 1.00 0.00 C ATOM 651 CG TRP A 44 1.991 -5.608 -1.308 1.00 0.00 C ATOM 652 CD1 TRP A 44 2.857 -6.654 -1.460 1.00 0.00 C ATOM 653 CD2 TRP A 44 1.826 -5.423 0.102 1.00 0.00 C ATOM 654 NE1 TRP A 44 3.239 -7.130 -0.229 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.621 -6.392 0.745 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.085 -4.533 0.883 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.693 -6.493 2.132 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.157 -4.635 2.259 1.00 0.00 C ATOM 659 CH2 TRP A 44 1.957 -5.609 2.872 1.00 0.00 C ATOM 0 H TRP A 44 0.051 -3.830 -4.263 1.00 0.00 H new ATOM 0 HA TRP A 44 0.247 -6.466 -3.229 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.043 -4.707 -3.228 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.129 -3.809 -2.032 1.00 0.00 H new ATOM 0 HD1 TRP A 44 3.192 -7.048 -2.408 1.00 0.00 H new ATOM 0 HE1 TRP A 44 3.879 -7.907 -0.067 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.467 -3.778 0.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.308 -7.243 2.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.587 -3.953 2.873 1.00 0.00 H new ATOM 0 HH2 TRP A 44 1.993 -5.663 3.950 1.00 0.00 H new ATOM 670 N LEU A 45 -1.379 -4.286 -1.334 1.00 0.00 N ATOM 671 CA LEU A 45 -2.374 -4.174 -0.272 1.00 0.00 C ATOM 672 C LEU A 45 -3.542 -5.124 -0.517 1.00 0.00 C ATOM 673 O LEU A 45 -3.853 -5.971 0.320 1.00 0.00 O ATOM 674 CB LEU A 45 -2.884 -2.735 -0.174 1.00 0.00 C ATOM 675 CG LEU A 45 -2.015 -1.769 0.632 1.00 0.00 C ATOM 676 CD1 LEU A 45 -2.576 -0.357 0.556 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.911 -2.226 2.080 1.00 0.00 C ATOM 0 H LEU A 45 -1.014 -3.393 -1.666 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.897 -4.449 0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.992 -2.339 -1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.880 -2.753 0.269 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.014 -1.765 0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.945 0.317 1.135 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.598 -0.030 -0.483 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.588 -0.345 0.962 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.289 -1.527 2.638 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.906 -2.260 2.523 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.463 -3.219 2.117 1.00 0.00 H new ATOM 689 N HIS A 46 -4.184 -4.978 -1.672 1.00 0.00 N ATOM 690 CA HIS A 46 -5.316 -5.826 -2.030 1.00 0.00 C ATOM 691 C HIS A 46 -4.935 -7.301 -1.956 1.00 0.00 C ATOM 692 O HIS A 46 -5.623 -8.100 -1.319 1.00 0.00 O ATOM 693 CB HIS A 46 -5.812 -5.485 -3.435 1.00 0.00 C ATOM 694 CG HIS A 46 -6.285 -4.071 -3.577 1.00 0.00 C ATOM 695 ND1 HIS A 46 -7.069 -3.442 -2.632 1.00 0.00 N ATOM 696 CD2 HIS A 46 -6.081 -3.163 -4.559 1.00 0.00 C ATOM 697 CE1 HIS A 46 -7.327 -2.208 -3.029 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.738 -2.014 -4.195 1.00 0.00 N ATOM 0 H HIS A 46 -3.940 -4.281 -2.376 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.118 -5.640 -1.315 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.008 -5.664 -4.149 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.627 -6.160 -3.697 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -7.398 -3.863 -1.763 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.508 -3.314 -5.462 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.919 -1.482 -2.491 1.00 0.00 H new ATOM 707 N LYS A 47 -3.835 -7.657 -2.611 1.00 0.00 N ATOM 708 CA LYS A 47 -3.362 -9.036 -2.620 1.00 0.00 C ATOM 709 C LYS A 47 -3.276 -9.591 -1.202 1.00 0.00 C ATOM 710 O LYS A 47 -3.683 -10.723 -0.944 1.00 0.00 O ATOM 711 CB LYS A 47 -1.992 -9.122 -3.297 1.00 0.00 C ATOM 712 CG LYS A 47 -2.067 -9.328 -4.800 1.00 0.00 C ATOM 713 CD LYS A 47 -0.802 -9.975 -5.338 1.00 0.00 C ATOM 714 CE LYS A 47 -0.964 -10.392 -6.792 1.00 0.00 C ATOM 715 NZ LYS A 47 -1.107 -9.215 -7.693 1.00 0.00 N ATOM 0 H LYS A 47 -3.254 -7.009 -3.143 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.077 -9.636 -3.183 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.437 -8.207 -3.092 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.428 -9.943 -2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.927 -9.953 -5.040 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.224 -8.368 -5.292 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.031 -9.277 -5.249 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.553 -10.847 -4.734 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.100 -10.982 -7.099 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.840 -11.034 -6.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -1.249 -9.541 -8.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.926 -8.647 -7.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.246 -8.634 -7.644 1.00 0.00 H new ATOM 729 N GLU A 48 -2.745 -8.786 -0.288 1.00 0.00 N ATOM 730 CA GLU A 48 -2.607 -9.198 1.104 1.00 0.00 C ATOM 731 C GLU A 48 -3.961 -9.200 1.808 1.00 0.00 C ATOM 732 O GLU A 48 -4.205 -10.006 2.706 1.00 0.00 O ATOM 733 CB GLU A 48 -1.639 -8.270 1.841 1.00 0.00 C ATOM 734 CG GLU A 48 -0.184 -8.693 1.727 1.00 0.00 C ATOM 735 CD GLU A 48 0.063 -10.086 2.274 1.00 0.00 C ATOM 736 OE1 GLU A 48 0.135 -10.233 3.512 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.184 -11.029 1.464 1.00 0.00 O ATOM 0 H GLU A 48 -2.403 -7.845 -0.486 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.208 -10.212 1.117 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.747 -7.259 1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.916 -8.232 2.895 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.120 -8.658 0.681 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.441 -7.980 2.264 1.00 0.00 H new ATOM 744 N ALA A 49 -4.838 -8.293 1.393 1.00 0.00 N ATOM 745 CA ALA A 49 -6.168 -8.190 1.981 1.00 0.00 C ATOM 746 C ALA A 49 -7.044 -9.368 1.566 1.00 0.00 C ATOM 747 O ALA A 49 -8.019 -9.695 2.242 1.00 0.00 O ATOM 748 CB ALA A 49 -6.823 -6.876 1.580 1.00 0.00 C ATOM 0 H ALA A 49 -4.652 -7.618 0.651 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.061 -8.214 3.066 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.815 -6.813 2.026 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.214 -6.043 1.932 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.910 -6.829 0.494 1.00 0.00 H new ATOM 754 N GLN A 50 -6.690 -9.999 0.451 1.00 0.00 N ATOM 755 CA GLN A 50 -7.446 -11.139 -0.053 1.00 0.00 C ATOM 756 C GLN A 50 -6.765 -12.452 0.322 1.00 0.00 C ATOM 757 O GLN A 50 -7.429 -13.460 0.568 1.00 0.00 O ATOM 758 CB GLN A 50 -7.598 -11.046 -1.572 1.00 0.00 C ATOM 759 CG GLN A 50 -7.723 -12.398 -2.255 1.00 0.00 C ATOM 760 CD GLN A 50 -8.545 -12.334 -3.528 1.00 0.00 C ATOM 761 OE1 GLN A 50 -9.664 -12.846 -3.584 1.00 0.00 O ATOM 762 NE2 GLN A 50 -7.993 -11.705 -4.559 1.00 0.00 N ATOM 0 H GLN A 50 -5.885 -9.740 -0.120 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.435 -11.119 0.406 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -8.479 -10.448 -1.805 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.737 -10.519 -1.983 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.728 -12.777 -2.488 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.181 -13.108 -1.566 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.063 -11.295 -4.468 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.499 -11.631 -5.442 1.00 0.00 H new ATOM 771 N LYS A 51 -5.437 -12.433 0.364 1.00 0.00 N ATOM 772 CA LYS A 51 -4.666 -13.621 0.709 1.00 0.00 C ATOM 773 C LYS A 51 -4.794 -13.940 2.195 1.00 0.00 C ATOM 774 O LYS A 51 -5.131 -15.063 2.571 1.00 0.00 O ATOM 775 CB LYS A 51 -3.193 -13.421 0.345 1.00 0.00 C ATOM 776 CG LYS A 51 -2.861 -13.815 -1.084 1.00 0.00 C ATOM 777 CD LYS A 51 -1.618 -13.098 -1.585 1.00 0.00 C ATOM 778 CE LYS A 51 -0.352 -13.864 -1.232 1.00 0.00 C ATOM 779 NZ LYS A 51 -0.174 -15.066 -2.092 1.00 0.00 N ATOM 0 H LYS A 51 -4.872 -11.608 0.163 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.065 -14.461 0.139 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.929 -12.374 0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -2.576 -14.006 1.027 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.708 -14.893 -1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -3.705 -13.579 -1.733 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.680 -12.973 -2.666 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.573 -12.099 -1.151 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.512 -13.208 -1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.391 -14.168 -0.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.797 -15.425 -1.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.847 -15.803 -1.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.347 -14.811 -3.085 1.00 0.00 H new ATOM 793 N GLU A 52 -4.525 -12.946 3.035 1.00 0.00 N ATOM 794 CA GLU A 52 -4.612 -13.122 4.480 1.00 0.00 C ATOM 795 C GLU A 52 -6.059 -13.024 4.954 1.00 0.00 C ATOM 796 O GLU A 52 -6.583 -13.945 5.579 1.00 0.00 O ATOM 797 CB GLU A 52 -3.757 -12.074 5.196 1.00 0.00 C ATOM 798 CG GLU A 52 -2.279 -12.157 4.853 1.00 0.00 C ATOM 799 CD GLU A 52 -1.592 -13.336 5.512 1.00 0.00 C ATOM 800 OE1 GLU A 52 -2.032 -14.482 5.283 1.00 0.00 O ATOM 801 OE2 GLU A 52 -0.615 -13.113 6.258 1.00 0.00 O ATOM 0 H GLU A 52 -4.245 -12.011 2.740 1.00 0.00 H new ATOM 0 HA GLU A 52 -4.235 -14.116 4.723 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.125 -11.080 4.940 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.879 -12.192 6.273 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.165 -12.233 3.772 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -1.786 -11.235 5.162 1.00 0.00 H new ATOM 808 N GLY A 53 -6.700 -11.899 4.652 1.00 0.00 N ATOM 809 CA GLY A 53 -8.080 -11.700 5.055 1.00 0.00 C ATOM 810 C GLY A 53 -8.229 -10.602 6.089 1.00 0.00 C ATOM 811 O GLY A 53 -8.324 -10.877 7.286 1.00 0.00 O ATOM 0 H GLY A 53 -6.288 -11.122 4.135 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -8.679 -11.453 4.179 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.475 -12.632 5.459 1.00 0.00 H new