USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=12 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+ -164:sc= 0 (180deg=0) USER MOD Set 1.2: A 14 MET CE :methyl 139:sc= -0.0592 (180deg=-2.52) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.112 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= -0.329 X(o=-0.33,f=-0.62) USER MOD Single : A 27 CYS SG : rot 68:sc= -0.0677 USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.107) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 89:sc= -1.95 USER MOD Single : A 39 LYS NZ :NH3+ 166:sc=-0.00821 (180deg=-0.161) USER MOD Single : A 40 GLN : amide:sc= -0.643 K(o=-0.64,f=-1.9) USER MOD Single : A 46 HIS : no HE2:sc= -2.45! C(o=-2.4!,f=-4.6!) USER MOD Single : A 47 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.142) USER MOD Single : A 50 GLN : amide:sc= -0.0514 X(o=-0.051,f=-0.41) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 10 7.508 10.203 3.684 1.00 0.00 N ATOM 89 CA LYS A 10 6.210 10.753 4.055 1.00 0.00 C ATOM 90 C LYS A 10 5.399 11.117 2.815 1.00 0.00 C ATOM 91 O LYS A 10 4.202 10.840 2.743 1.00 0.00 O ATOM 92 CB LYS A 10 6.389 11.987 4.941 1.00 0.00 C ATOM 93 CG LYS A 10 5.078 12.620 5.375 1.00 0.00 C ATOM 94 CD LYS A 10 5.224 14.119 5.579 1.00 0.00 C ATOM 95 CE LYS A 10 4.948 14.886 4.295 1.00 0.00 C ATOM 96 NZ LYS A 10 4.696 16.331 4.555 1.00 0.00 N ATOM 0 HA LYS A 10 5.666 9.990 4.612 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.959 11.708 5.827 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.980 12.728 4.402 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.313 12.427 4.623 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.738 12.157 6.301 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.536 14.450 6.357 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.232 14.343 5.928 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.797 14.781 3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.085 14.452 3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.253 16.762 3.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.062 16.431 5.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.597 16.810 4.755 1.00 0.00 H new ATOM 110 N GLU A 11 6.059 11.737 1.843 1.00 0.00 N ATOM 111 CA GLU A 11 5.398 12.138 0.606 1.00 0.00 C ATOM 112 C GLU A 11 4.697 10.950 -0.046 1.00 0.00 C ATOM 113 O GLU A 11 3.473 10.831 0.007 1.00 0.00 O ATOM 114 CB GLU A 11 6.412 12.743 -0.367 1.00 0.00 C ATOM 115 CG GLU A 11 6.553 14.251 -0.239 1.00 0.00 C ATOM 116 CD GLU A 11 7.587 14.655 0.793 1.00 0.00 C ATOM 117 OE1 GLU A 11 8.794 14.499 0.515 1.00 0.00 O ATOM 118 OE2 GLU A 11 7.189 15.125 1.879 1.00 0.00 O ATOM 0 H GLU A 11 7.050 11.973 1.887 1.00 0.00 H new ATOM 0 HA GLU A 11 4.648 12.890 0.852 1.00 0.00 H new ATOM 0 HB2 GLU A 11 7.384 12.280 -0.200 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.114 12.500 -1.387 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.828 14.670 -1.207 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.588 14.681 0.031 1.00 0.00 H new ATOM 125 N LEU A 12 5.483 10.072 -0.661 1.00 0.00 N ATOM 126 CA LEU A 12 4.939 8.892 -1.325 1.00 0.00 C ATOM 127 C LEU A 12 3.769 8.314 -0.535 1.00 0.00 C ATOM 128 O LEU A 12 2.771 7.879 -1.112 1.00 0.00 O ATOM 129 CB LEU A 12 6.028 7.832 -1.496 1.00 0.00 C ATOM 130 CG LEU A 12 6.963 8.017 -2.691 1.00 0.00 C ATOM 131 CD1 LEU A 12 6.259 7.635 -3.984 1.00 0.00 C ATOM 132 CD2 LEU A 12 7.465 9.452 -2.759 1.00 0.00 C ATOM 0 H LEU A 12 6.498 10.155 -0.714 1.00 0.00 H new ATOM 0 HA LEU A 12 4.576 9.193 -2.308 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.631 7.810 -0.588 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.548 6.857 -1.583 1.00 0.00 H new ATOM 0 HG LEU A 12 7.822 7.359 -2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.940 7.773 -4.824 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.950 6.591 -3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.381 8.267 -4.121 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.129 9.565 -3.616 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.618 10.129 -2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.008 9.691 -1.845 1.00 0.00 H new ATOM 144 N LEU A 13 3.898 8.313 0.787 1.00 0.00 N ATOM 145 CA LEU A 13 2.850 7.790 1.657 1.00 0.00 C ATOM 146 C LEU A 13 1.570 8.607 1.519 1.00 0.00 C ATOM 147 O LEU A 13 0.485 8.053 1.339 1.00 0.00 O ATOM 148 CB LEU A 13 3.319 7.798 3.113 1.00 0.00 C ATOM 149 CG LEU A 13 2.224 7.661 4.172 1.00 0.00 C ATOM 150 CD1 LEU A 13 1.922 6.195 4.442 1.00 0.00 C ATOM 151 CD2 LEU A 13 2.631 8.369 5.455 1.00 0.00 C ATOM 0 H LEU A 13 4.717 8.668 1.280 1.00 0.00 H new ATOM 0 HA LEU A 13 2.639 6.764 1.355 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.032 6.984 3.249 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.858 8.728 3.295 1.00 0.00 H new ATOM 0 HG LEU A 13 1.318 8.133 3.792 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.141 6.118 5.198 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.585 5.717 3.522 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.824 5.698 4.800 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.840 8.261 6.197 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.551 7.927 5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.795 9.427 5.251 1.00 0.00 H new ATOM 163 N MET A 14 1.703 9.926 1.602 1.00 0.00 N ATOM 164 CA MET A 14 0.557 10.819 1.483 1.00 0.00 C ATOM 165 C MET A 14 -0.125 10.651 0.129 1.00 0.00 C ATOM 166 O MET A 14 -1.352 10.656 0.035 1.00 0.00 O ATOM 167 CB MET A 14 0.994 12.274 1.670 1.00 0.00 C ATOM 168 CG MET A 14 1.489 12.584 3.074 1.00 0.00 C ATOM 169 SD MET A 14 1.245 14.311 3.530 1.00 0.00 S ATOM 170 CE MET A 14 1.715 14.274 5.258 1.00 0.00 C ATOM 0 H MET A 14 2.593 10.400 1.751 1.00 0.00 H new ATOM 0 HA MET A 14 -0.157 10.559 2.265 1.00 0.00 H new ATOM 0 HB2 MET A 14 1.785 12.502 0.956 1.00 0.00 H new ATOM 0 HB3 MET A 14 0.155 12.930 1.436 1.00 0.00 H new ATOM 0 HG2 MET A 14 0.968 11.946 3.788 1.00 0.00 H new ATOM 0 HG3 MET A 14 2.549 12.340 3.144 1.00 0.00 H new ATOM 0 HE1 MET A 14 2.302 15.161 5.494 1.00 0.00 H new ATOM 0 HE2 MET A 14 0.819 14.256 5.878 1.00 0.00 H new ATOM 0 HE3 MET A 14 2.310 13.382 5.454 1.00 0.00 H new ATOM 180 N LYS A 15 0.680 10.504 -0.919 1.00 0.00 N ATOM 181 CA LYS A 15 0.155 10.333 -2.269 1.00 0.00 C ATOM 182 C LYS A 15 -0.509 8.969 -2.426 1.00 0.00 C ATOM 183 O LYS A 15 -1.578 8.853 -3.026 1.00 0.00 O ATOM 184 CB LYS A 15 1.278 10.488 -3.297 1.00 0.00 C ATOM 185 CG LYS A 15 1.512 11.924 -3.731 1.00 0.00 C ATOM 186 CD LYS A 15 2.550 12.010 -4.837 1.00 0.00 C ATOM 187 CE LYS A 15 2.038 11.396 -6.131 1.00 0.00 C ATOM 188 NZ LYS A 15 2.875 11.786 -7.299 1.00 0.00 N ATOM 0 H LYS A 15 1.698 10.500 -0.859 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.596 11.104 -2.441 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.201 10.089 -2.877 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.041 9.886 -4.174 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.574 12.358 -4.077 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.840 12.515 -2.876 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.815 13.053 -5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.460 11.497 -4.525 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.027 10.310 -6.038 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.009 11.712 -6.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.493 11.347 -8.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.865 12.821 -7.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.852 11.463 -7.149 1.00 0.00 H new ATOM 202 N LEU A 16 0.130 7.939 -1.883 1.00 0.00 N ATOM 203 CA LEU A 16 -0.400 6.582 -1.961 1.00 0.00 C ATOM 204 C LEU A 16 -1.751 6.484 -1.261 1.00 0.00 C ATOM 205 O LEU A 16 -2.670 5.828 -1.752 1.00 0.00 O ATOM 206 CB LEU A 16 0.585 5.592 -1.337 1.00 0.00 C ATOM 207 CG LEU A 16 0.578 4.179 -1.922 1.00 0.00 C ATOM 208 CD1 LEU A 16 1.704 3.349 -1.325 1.00 0.00 C ATOM 209 CD2 LEU A 16 -0.766 3.509 -1.682 1.00 0.00 C ATOM 0 H LEU A 16 1.016 8.017 -1.384 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.538 6.332 -3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.591 6.000 -1.436 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.373 5.523 -0.270 1.00 0.00 H new ATOM 0 HG LEU A 16 0.738 4.251 -2.998 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.683 2.347 -1.753 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.661 3.820 -1.549 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.575 3.285 -0.245 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.753 2.505 -2.105 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.956 3.449 -0.610 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.554 4.093 -2.158 1.00 0.00 H new ATOM 221 N ARG A 17 -1.865 7.141 -0.111 1.00 0.00 N ATOM 222 CA ARG A 17 -3.105 7.129 0.656 1.00 0.00 C ATOM 223 C ARG A 17 -4.307 7.382 -0.248 1.00 0.00 C ATOM 224 O ARG A 17 -5.280 6.628 -0.230 1.00 0.00 O ATOM 225 CB ARG A 17 -3.055 8.183 1.763 1.00 0.00 C ATOM 226 CG ARG A 17 -4.223 8.105 2.732 1.00 0.00 C ATOM 227 CD ARG A 17 -4.129 9.178 3.806 1.00 0.00 C ATOM 228 NE ARG A 17 -5.443 9.553 4.321 1.00 0.00 N ATOM 229 CZ ARG A 17 -5.682 10.688 4.968 1.00 0.00 C ATOM 230 NH1 ARG A 17 -4.700 11.555 5.178 1.00 0.00 N ATOM 231 NH2 ARG A 17 -6.905 10.959 5.406 1.00 0.00 N ATOM 0 H ARG A 17 -1.114 7.688 0.310 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.214 6.143 1.107 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -2.124 8.070 2.319 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.036 9.174 1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.159 8.217 2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.244 7.121 3.200 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.508 8.817 4.626 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.635 10.059 3.396 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.220 8.908 4.176 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.759 11.351 4.842 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.886 12.426 5.675 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.663 10.295 5.246 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.087 11.831 5.903 1.00 0.00 H new ATOM 245 N ARG A 18 -4.233 8.449 -1.037 1.00 0.00 N ATOM 246 CA ARG A 18 -5.315 8.803 -1.948 1.00 0.00 C ATOM 247 C ARG A 18 -5.379 7.830 -3.121 1.00 0.00 C ATOM 248 O ARG A 18 -6.389 7.748 -3.820 1.00 0.00 O ATOM 249 CB ARG A 18 -5.129 10.231 -2.464 1.00 0.00 C ATOM 250 CG ARG A 18 -3.901 10.405 -3.342 1.00 0.00 C ATOM 251 CD ARG A 18 -4.048 11.597 -4.276 1.00 0.00 C ATOM 252 NE ARG A 18 -3.031 11.599 -5.324 1.00 0.00 N ATOM 253 CZ ARG A 18 -3.152 12.271 -6.464 1.00 0.00 C ATOM 254 NH1 ARG A 18 -4.240 12.991 -6.700 1.00 0.00 N ATOM 255 NH2 ARG A 18 -2.183 12.224 -7.369 1.00 0.00 N ATOM 0 H ARG A 18 -3.435 9.084 -1.064 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.254 8.743 -1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.014 10.522 -3.030 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.057 10.909 -1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.020 10.540 -2.715 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.740 9.500 -3.928 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.038 11.581 -4.732 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.977 12.520 -3.700 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.182 11.055 -5.173 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.986 13.030 -6.006 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.331 13.506 -7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.344 11.672 -7.190 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.277 12.740 -8.244 1.00 0.00 H new ATOM 269 N LYS A 19 -4.293 7.094 -3.333 1.00 0.00 N ATOM 270 CA LYS A 19 -4.224 6.126 -4.420 1.00 0.00 C ATOM 271 C LYS A 19 -5.026 4.872 -4.085 1.00 0.00 C ATOM 272 O LYS A 19 -5.742 4.335 -4.931 1.00 0.00 O ATOM 273 CB LYS A 19 -2.768 5.751 -4.706 1.00 0.00 C ATOM 274 CG LYS A 19 -2.509 5.379 -6.155 1.00 0.00 C ATOM 275 CD LYS A 19 -2.139 6.596 -6.986 1.00 0.00 C ATOM 276 CE LYS A 19 -3.375 7.310 -7.510 1.00 0.00 C ATOM 277 NZ LYS A 19 -3.056 8.200 -8.660 1.00 0.00 N ATOM 0 H LYS A 19 -3.448 7.150 -2.765 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.656 6.586 -5.309 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.126 6.589 -4.434 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.485 4.913 -4.069 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.705 4.645 -6.205 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -3.397 4.907 -6.575 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.549 7.285 -6.382 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.512 6.289 -7.823 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.117 6.573 -7.816 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.822 7.898 -6.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.925 8.668 -8.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.367 8.919 -8.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.653 7.635 -9.435 1.00 0.00 H new ATOM 291 N THR A 20 -4.904 4.411 -2.844 1.00 0.00 N ATOM 292 CA THR A 20 -5.617 3.222 -2.397 1.00 0.00 C ATOM 293 C THR A 20 -6.723 3.582 -1.411 1.00 0.00 C ATOM 294 O THR A 20 -7.847 3.095 -1.519 1.00 0.00 O ATOM 295 CB THR A 20 -4.663 2.211 -1.733 1.00 0.00 C ATOM 296 OG1 THR A 20 -4.127 2.762 -0.525 1.00 0.00 O ATOM 297 CG2 THR A 20 -3.527 1.840 -2.675 1.00 0.00 C ATOM 0 H THR A 20 -4.317 4.844 -2.131 1.00 0.00 H new ATOM 0 HA THR A 20 -6.058 2.766 -3.284 1.00 0.00 H new ATOM 0 HB THR A 20 -5.230 1.310 -1.500 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.523 2.112 -0.109 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.866 1.125 -2.184 1.00 0.00 H new ATOM 0 HG22 THR A 20 -3.937 1.393 -3.581 1.00 0.00 H new ATOM 0 HG23 THR A 20 -2.963 2.736 -2.935 1.00 0.00 H new ATOM 305 N GLY A 21 -6.395 4.439 -0.449 1.00 0.00 N ATOM 306 CA GLY A 21 -7.373 4.851 0.542 1.00 0.00 C ATOM 307 C GLY A 21 -7.034 4.350 1.933 1.00 0.00 C ATOM 308 O GLY A 21 -7.289 5.033 2.925 1.00 0.00 O ATOM 0 H GLY A 21 -5.470 4.855 -0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.436 5.939 0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.356 4.479 0.254 1.00 0.00 H new ATOM 312 N TYR A 22 -6.460 3.155 2.006 1.00 0.00 N ATOM 313 CA TYR A 22 -6.090 2.562 3.285 1.00 0.00 C ATOM 314 C TYR A 22 -5.344 3.567 4.157 1.00 0.00 C ATOM 315 O TYR A 22 -5.009 4.664 3.710 1.00 0.00 O ATOM 316 CB TYR A 22 -5.225 1.320 3.065 1.00 0.00 C ATOM 317 CG TYR A 22 -5.980 0.155 2.465 1.00 0.00 C ATOM 318 CD1 TYR A 22 -6.629 -0.769 3.274 1.00 0.00 C ATOM 319 CD2 TYR A 22 -6.044 -0.021 1.088 1.00 0.00 C ATOM 320 CE1 TYR A 22 -7.319 -1.835 2.730 1.00 0.00 C ATOM 321 CE2 TYR A 22 -6.732 -1.084 0.535 1.00 0.00 C ATOM 322 CZ TYR A 22 -7.368 -1.988 1.360 1.00 0.00 C ATOM 323 OH TYR A 22 -8.055 -3.048 0.814 1.00 0.00 O ATOM 0 H TYR A 22 -6.241 2.578 1.194 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.006 2.272 3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.393 1.578 2.410 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.797 1.012 4.019 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.594 -0.652 4.347 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.547 0.685 0.439 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.817 -2.545 3.374 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.772 -1.206 -0.537 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.993 -3.010 -0.163 1.00 0.00 H new ATOM 333 N SER A 23 -5.085 3.184 5.403 1.00 0.00 N ATOM 334 CA SER A 23 -4.381 4.052 6.339 1.00 0.00 C ATOM 335 C SER A 23 -2.938 4.271 5.896 1.00 0.00 C ATOM 336 O SER A 23 -2.503 3.742 4.873 1.00 0.00 O ATOM 337 CB SER A 23 -4.409 3.450 7.745 1.00 0.00 C ATOM 338 OG SER A 23 -5.736 3.161 8.150 1.00 0.00 O ATOM 0 H SER A 23 -5.352 2.278 5.788 1.00 0.00 H new ATOM 0 HA SER A 23 -4.889 5.017 6.354 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.813 2.538 7.765 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.953 4.145 8.451 1.00 0.00 H new ATOM 0 HG SER A 23 -5.726 2.776 9.051 1.00 0.00 H new ATOM 344 N PHE A 24 -2.199 5.054 6.675 1.00 0.00 N ATOM 345 CA PHE A 24 -0.804 5.345 6.364 1.00 0.00 C ATOM 346 C PHE A 24 0.059 4.096 6.517 1.00 0.00 C ATOM 347 O PHE A 24 0.578 3.563 5.536 1.00 0.00 O ATOM 348 CB PHE A 24 -0.278 6.457 7.274 1.00 0.00 C ATOM 349 CG PHE A 24 -1.101 7.712 7.224 1.00 0.00 C ATOM 350 CD1 PHE A 24 -0.927 8.631 6.201 1.00 0.00 C ATOM 351 CD2 PHE A 24 -2.049 7.974 8.200 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.683 9.787 6.152 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.808 9.128 8.156 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.624 10.036 7.131 1.00 0.00 C ATOM 0 H PHE A 24 -2.543 5.498 7.526 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.750 5.678 5.327 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.249 6.092 8.301 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.748 6.693 6.990 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.192 8.441 5.433 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.196 7.268 9.004 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.538 10.494 5.349 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -3.544 9.320 8.922 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.215 10.939 7.096 1.00 0.00 H new ATOM 364 N VAL A 25 0.209 3.636 7.755 1.00 0.00 N ATOM 365 CA VAL A 25 1.009 2.450 8.037 1.00 0.00 C ATOM 366 C VAL A 25 0.901 1.432 6.907 1.00 0.00 C ATOM 367 O VAL A 25 1.872 0.753 6.576 1.00 0.00 O ATOM 368 CB VAL A 25 0.576 1.783 9.357 1.00 0.00 C ATOM 369 CG1 VAL A 25 1.377 0.513 9.601 1.00 0.00 C ATOM 370 CG2 VAL A 25 0.731 2.752 10.519 1.00 0.00 C ATOM 0 H VAL A 25 -0.213 4.066 8.578 1.00 0.00 H new ATOM 0 HA VAL A 25 2.044 2.780 8.127 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.477 1.511 9.278 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.058 0.056 10.537 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.211 -0.185 8.781 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.438 0.757 9.660 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.421 2.264 11.443 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.774 3.057 10.602 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.109 3.630 10.346 1.00 0.00 H new ATOM 380 N ASN A 26 -0.286 1.333 6.319 1.00 0.00 N ATOM 381 CA ASN A 26 -0.521 0.398 5.224 1.00 0.00 C ATOM 382 C ASN A 26 0.364 0.728 4.027 1.00 0.00 C ATOM 383 O ASN A 26 1.273 -0.031 3.686 1.00 0.00 O ATOM 384 CB ASN A 26 -1.993 0.428 4.808 1.00 0.00 C ATOM 385 CG ASN A 26 -2.865 -0.435 5.701 1.00 0.00 C ATOM 386 OD1 ASN A 26 -2.640 -0.522 6.908 1.00 0.00 O ATOM 387 ND2 ASN A 26 -3.865 -1.076 5.109 1.00 0.00 N ATOM 0 H ASN A 26 -1.100 1.888 6.582 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.269 -0.603 5.574 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.355 1.456 4.836 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.083 0.086 3.777 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.485 -1.671 5.658 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.013 -0.974 4.105 1.00 0.00 H new ATOM 394 N CYS A 27 0.094 1.863 3.393 1.00 0.00 N ATOM 395 CA CYS A 27 0.866 2.294 2.233 1.00 0.00 C ATOM 396 C CYS A 27 2.363 2.211 2.515 1.00 0.00 C ATOM 397 O CYS A 27 3.133 1.705 1.698 1.00 0.00 O ATOM 398 CB CYS A 27 0.487 3.724 1.844 1.00 0.00 C ATOM 399 SG CYS A 27 -1.285 4.069 1.942 1.00 0.00 S ATOM 0 H CYS A 27 -0.654 2.502 3.663 1.00 0.00 H new ATOM 0 HA CYS A 27 0.633 1.626 1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.018 4.419 2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.828 3.915 0.826 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.662 4.054 3.186 1.00 0.00 H new ATOM 405 N LYS A 28 2.769 2.713 3.676 1.00 0.00 N ATOM 406 CA LYS A 28 4.174 2.697 4.067 1.00 0.00 C ATOM 407 C LYS A 28 4.774 1.307 3.885 1.00 0.00 C ATOM 408 O LYS A 28 5.952 1.165 3.556 1.00 0.00 O ATOM 409 CB LYS A 28 4.324 3.142 5.524 1.00 0.00 C ATOM 410 CG LYS A 28 5.686 3.735 5.841 1.00 0.00 C ATOM 411 CD LYS A 28 5.828 5.139 5.279 1.00 0.00 C ATOM 412 CE LYS A 28 7.253 5.654 5.418 1.00 0.00 C ATOM 413 NZ LYS A 28 8.186 4.961 4.488 1.00 0.00 N ATOM 0 H LYS A 28 2.145 3.136 4.363 1.00 0.00 H new ATOM 0 HA LYS A 28 4.712 3.393 3.423 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.554 3.879 5.751 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.149 2.287 6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.831 3.758 6.921 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.467 3.096 5.428 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.540 5.142 4.228 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.145 5.811 5.799 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.273 6.726 5.220 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.592 5.513 6.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.093 5.469 4.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.344 3.987 4.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.774 4.942 3.533 1.00 0.00 H new ATOM 427 N LYS A 29 3.955 0.282 4.099 1.00 0.00 N ATOM 428 CA LYS A 29 4.403 -1.098 3.956 1.00 0.00 C ATOM 429 C LYS A 29 4.503 -1.488 2.484 1.00 0.00 C ATOM 430 O LYS A 29 5.599 -1.653 1.949 1.00 0.00 O ATOM 431 CB LYS A 29 3.444 -2.045 4.681 1.00 0.00 C ATOM 432 CG LYS A 29 3.543 -3.487 4.213 1.00 0.00 C ATOM 433 CD LYS A 29 4.847 -4.129 4.654 1.00 0.00 C ATOM 434 CE LYS A 29 4.717 -4.770 6.026 1.00 0.00 C ATOM 435 NZ LYS A 29 6.036 -5.199 6.566 1.00 0.00 N ATOM 0 H LYS A 29 2.977 0.382 4.372 1.00 0.00 H new ATOM 0 HA LYS A 29 5.393 -1.180 4.404 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.647 -2.004 5.751 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.422 -1.694 4.537 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.703 -4.058 4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.468 -3.524 3.126 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.147 -4.883 3.926 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.635 -3.376 4.676 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.256 -4.062 6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.053 -5.632 5.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 5.904 -5.631 7.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.466 -5.893 5.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.662 -4.373 6.651 1.00 0.00 H new ATOM 449 N ALA A 30 3.352 -1.632 1.836 1.00 0.00 N ATOM 450 CA ALA A 30 3.311 -1.999 0.425 1.00 0.00 C ATOM 451 C ALA A 30 4.431 -1.317 -0.352 1.00 0.00 C ATOM 452 O ALA A 30 5.030 -1.911 -1.250 1.00 0.00 O ATOM 453 CB ALA A 30 1.958 -1.644 -0.173 1.00 0.00 C ATOM 0 H ALA A 30 2.436 -1.500 2.265 1.00 0.00 H new ATOM 0 HA ALA A 30 3.457 -3.077 0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.941 -1.923 -1.226 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.173 -2.183 0.358 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.789 -0.571 -0.079 1.00 0.00 H new ATOM 459 N LEU A 31 4.710 -0.065 -0.004 1.00 0.00 N ATOM 460 CA LEU A 31 5.759 0.699 -0.670 1.00 0.00 C ATOM 461 C LEU A 31 7.104 -0.012 -0.561 1.00 0.00 C ATOM 462 O LEU A 31 7.771 -0.255 -1.565 1.00 0.00 O ATOM 463 CB LEU A 31 5.859 2.100 -0.065 1.00 0.00 C ATOM 464 CG LEU A 31 4.737 3.072 -0.433 1.00 0.00 C ATOM 465 CD1 LEU A 31 4.565 4.124 0.652 1.00 0.00 C ATOM 466 CD2 LEU A 31 5.021 3.730 -1.775 1.00 0.00 C ATOM 0 H LEU A 31 4.224 0.442 0.736 1.00 0.00 H new ATOM 0 HA LEU A 31 5.499 0.783 -1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.888 2.004 1.020 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.808 2.539 -0.372 1.00 0.00 H new ATOM 0 HG LEU A 31 3.807 2.509 -0.516 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.762 4.807 0.373 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.316 3.637 1.595 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.493 4.683 0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 31 4.212 4.418 -2.021 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.961 4.279 -1.719 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.093 2.964 -2.548 1.00 0.00 H new ATOM 478 N GLU A 32 7.493 -0.345 0.666 1.00 0.00 N ATOM 479 CA GLU A 32 8.758 -1.029 0.906 1.00 0.00 C ATOM 480 C GLU A 32 8.799 -2.368 0.175 1.00 0.00 C ATOM 481 O GLU A 32 9.688 -2.617 -0.641 1.00 0.00 O ATOM 482 CB GLU A 32 8.969 -1.248 2.405 1.00 0.00 C ATOM 483 CG GLU A 32 9.431 -0.003 3.143 1.00 0.00 C ATOM 484 CD GLU A 32 10.935 0.185 3.086 1.00 0.00 C ATOM 485 OE1 GLU A 32 11.639 -0.413 3.927 1.00 0.00 O ATOM 486 OE2 GLU A 32 11.408 0.929 2.202 1.00 0.00 O ATOM 0 H GLU A 32 6.951 -0.152 1.508 1.00 0.00 H new ATOM 0 HA GLU A 32 9.561 -0.399 0.522 1.00 0.00 H new ATOM 0 HB2 GLU A 32 8.036 -1.597 2.847 1.00 0.00 H new ATOM 0 HB3 GLU A 32 9.705 -2.039 2.548 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.943 0.872 2.713 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.116 -0.065 4.185 1.00 0.00 H new ATOM 493 N THR A 33 7.831 -3.229 0.473 1.00 0.00 N ATOM 494 CA THR A 33 7.756 -4.542 -0.154 1.00 0.00 C ATOM 495 C THR A 33 7.781 -4.429 -1.674 1.00 0.00 C ATOM 496 O THR A 33 8.453 -5.207 -2.352 1.00 0.00 O ATOM 497 CB THR A 33 6.482 -5.296 0.273 1.00 0.00 C ATOM 498 OG1 THR A 33 6.407 -5.362 1.701 1.00 0.00 O ATOM 499 CG2 THR A 33 6.467 -6.703 -0.306 1.00 0.00 C ATOM 0 H THR A 33 7.088 -3.040 1.145 1.00 0.00 H new ATOM 0 HA THR A 33 8.630 -5.102 0.179 1.00 0.00 H new ATOM 0 HB THR A 33 5.619 -4.752 -0.111 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.594 -5.841 1.964 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.558 -7.216 0.009 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.495 -6.649 -1.394 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.337 -7.253 0.052 1.00 0.00 H new ATOM 507 N CYS A 34 7.047 -3.457 -2.202 1.00 0.00 N ATOM 508 CA CYS A 34 6.985 -3.242 -3.643 1.00 0.00 C ATOM 509 C CYS A 34 8.290 -2.647 -4.161 1.00 0.00 C ATOM 510 O CYS A 34 9.048 -3.308 -4.869 1.00 0.00 O ATOM 511 CB CYS A 34 5.816 -2.320 -3.993 1.00 0.00 C ATOM 512 SG CYS A 34 4.202 -3.134 -3.973 1.00 0.00 S ATOM 0 H CYS A 34 6.486 -2.805 -1.654 1.00 0.00 H new ATOM 0 HA CYS A 34 6.832 -4.209 -4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.800 -1.488 -3.289 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.985 -1.897 -4.983 1.00 0.00 H new ATOM 0 HG CYS A 34 3.696 -3.066 -2.777 1.00 0.00 H new ATOM 518 N GLY A 35 8.545 -1.392 -3.803 1.00 0.00 N ATOM 519 CA GLY A 35 9.759 -0.727 -4.241 1.00 0.00 C ATOM 520 C GLY A 35 9.532 0.735 -4.571 1.00 0.00 C ATOM 521 O GLY A 35 9.968 1.217 -5.616 1.00 0.00 O ATOM 0 H GLY A 35 7.933 -0.824 -3.218 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.515 -0.807 -3.460 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.153 -1.238 -5.120 1.00 0.00 H new ATOM 525 N GLY A 36 8.848 1.443 -3.678 1.00 0.00 N ATOM 526 CA GLY A 36 8.574 2.851 -3.899 1.00 0.00 C ATOM 527 C GLY A 36 7.746 3.092 -5.145 1.00 0.00 C ATOM 528 O GLY A 36 7.798 4.172 -5.734 1.00 0.00 O ATOM 0 H GLY A 36 8.478 1.067 -2.805 1.00 0.00 H new ATOM 0 HA2 GLY A 36 8.049 3.256 -3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.516 3.393 -3.982 1.00 0.00 H new ATOM 532 N ASP A 37 6.981 2.084 -5.549 1.00 0.00 N ATOM 533 CA ASP A 37 6.138 2.191 -6.734 1.00 0.00 C ATOM 534 C ASP A 37 4.676 2.390 -6.345 1.00 0.00 C ATOM 535 O ASP A 37 3.894 1.438 -6.323 1.00 0.00 O ATOM 536 CB ASP A 37 6.282 0.941 -7.603 1.00 0.00 C ATOM 537 CG ASP A 37 7.417 1.057 -8.602 1.00 0.00 C ATOM 538 OD1 ASP A 37 7.193 1.625 -9.692 1.00 0.00 O ATOM 539 OD2 ASP A 37 8.529 0.582 -8.292 1.00 0.00 O ATOM 0 H ASP A 37 6.927 1.183 -5.073 1.00 0.00 H new ATOM 0 HA ASP A 37 6.465 3.060 -7.305 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.452 0.075 -6.963 1.00 0.00 H new ATOM 0 HB3 ASP A 37 5.348 0.764 -8.137 1.00 0.00 H new ATOM 544 N LEU A 38 4.314 3.630 -6.038 1.00 0.00 N ATOM 545 CA LEU A 38 2.946 3.954 -5.648 1.00 0.00 C ATOM 546 C LEU A 38 1.945 3.079 -6.395 1.00 0.00 C ATOM 547 O LEU A 38 1.019 2.529 -5.800 1.00 0.00 O ATOM 548 CB LEU A 38 2.653 5.431 -5.920 1.00 0.00 C ATOM 549 CG LEU A 38 3.359 6.434 -5.008 1.00 0.00 C ATOM 550 CD1 LEU A 38 2.564 7.728 -4.921 1.00 0.00 C ATOM 551 CD2 LEU A 38 3.569 5.841 -3.623 1.00 0.00 C ATOM 0 H LEU A 38 4.949 4.428 -6.051 1.00 0.00 H new ATOM 0 HA LEU A 38 2.843 3.761 -4.580 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.929 5.651 -6.951 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.578 5.589 -5.837 1.00 0.00 H new ATOM 0 HG LEU A 38 4.336 6.659 -5.436 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.082 8.430 -4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.466 8.163 -5.916 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.573 7.520 -4.517 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.073 6.570 -2.988 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.604 5.585 -3.186 1.00 0.00 H new ATOM 0 HD23 LEU A 38 4.181 4.943 -3.701 1.00 0.00 H new ATOM 563 N LYS A 39 2.140 2.952 -7.704 1.00 0.00 N ATOM 564 CA LYS A 39 1.257 2.141 -8.534 1.00 0.00 C ATOM 565 C LYS A 39 1.173 0.713 -8.005 1.00 0.00 C ATOM 566 O LYS A 39 0.086 0.211 -7.720 1.00 0.00 O ATOM 567 CB LYS A 39 1.752 2.131 -9.982 1.00 0.00 C ATOM 568 CG LYS A 39 0.999 1.161 -10.875 1.00 0.00 C ATOM 569 CD LYS A 39 1.426 1.293 -12.327 1.00 0.00 C ATOM 570 CE LYS A 39 0.479 0.549 -13.257 1.00 0.00 C ATOM 571 NZ LYS A 39 -0.844 1.225 -13.357 1.00 0.00 N ATOM 0 H LYS A 39 2.902 3.401 -8.212 1.00 0.00 H new ATOM 0 HA LYS A 39 0.261 2.582 -8.500 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.663 3.136 -10.395 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.811 1.875 -9.993 1.00 0.00 H new ATOM 0 HG2 LYS A 39 1.175 0.141 -10.535 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -0.072 1.345 -10.792 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.456 2.347 -12.604 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.437 0.903 -12.447 1.00 0.00 H new ATOM 0 HE2 LYS A 39 0.926 0.477 -14.249 1.00 0.00 H new ATOM 0 HE3 LYS A 39 0.340 -0.470 -12.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -1.372 0.837 -14.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -1.382 1.065 -12.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.703 2.246 -13.495 1.00 0.00 H new ATOM 585 N GLN A 40 2.327 0.066 -7.874 1.00 0.00 N ATOM 586 CA GLN A 40 2.382 -1.304 -7.378 1.00 0.00 C ATOM 587 C GLN A 40 1.886 -1.382 -5.938 1.00 0.00 C ATOM 588 O GLN A 40 1.028 -2.201 -5.610 1.00 0.00 O ATOM 589 CB GLN A 40 3.810 -1.844 -7.467 1.00 0.00 C ATOM 590 CG GLN A 40 4.239 -2.198 -8.882 1.00 0.00 C ATOM 591 CD GLN A 40 3.706 -3.544 -9.334 1.00 0.00 C ATOM 592 OE1 GLN A 40 2.779 -3.619 -10.140 1.00 0.00 O ATOM 593 NE2 GLN A 40 4.292 -4.617 -8.814 1.00 0.00 N ATOM 0 H GLN A 40 3.236 0.468 -8.104 1.00 0.00 H new ATOM 0 HA GLN A 40 1.730 -1.916 -8.002 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.497 -1.100 -7.063 1.00 0.00 H new ATOM 0 HB3 GLN A 40 3.894 -2.730 -6.838 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.891 -1.425 -9.567 1.00 0.00 H new ATOM 0 HG3 GLN A 40 5.328 -2.206 -8.936 1.00 0.00 H new ATOM 0 HE21 GLN A 40 5.058 -4.508 -8.149 1.00 0.00 H new ATOM 0 HE22 GLN A 40 3.976 -5.550 -9.080 1.00 0.00 H new ATOM 602 N ALA A 41 2.431 -0.524 -5.082 1.00 0.00 N ATOM 603 CA ALA A 41 2.043 -0.494 -3.677 1.00 0.00 C ATOM 604 C ALA A 41 0.567 -0.839 -3.508 1.00 0.00 C ATOM 605 O ALA A 41 0.203 -1.644 -2.652 1.00 0.00 O ATOM 606 CB ALA A 41 2.340 0.871 -3.076 1.00 0.00 C ATOM 0 H ALA A 41 3.143 0.160 -5.337 1.00 0.00 H new ATOM 0 HA ALA A 41 2.628 -1.246 -3.148 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.045 0.879 -2.027 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.407 1.079 -3.155 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.781 1.636 -3.615 1.00 0.00 H new ATOM 612 N GLU A 42 -0.277 -0.224 -4.330 1.00 0.00 N ATOM 613 CA GLU A 42 -1.714 -0.466 -4.270 1.00 0.00 C ATOM 614 C GLU A 42 -2.032 -1.930 -4.559 1.00 0.00 C ATOM 615 O GLU A 42 -2.780 -2.571 -3.820 1.00 0.00 O ATOM 616 CB GLU A 42 -2.448 0.433 -5.267 1.00 0.00 C ATOM 617 CG GLU A 42 -3.873 -0.009 -5.551 1.00 0.00 C ATOM 618 CD GLU A 42 -4.784 1.150 -5.907 1.00 0.00 C ATOM 619 OE1 GLU A 42 -4.435 2.302 -5.572 1.00 0.00 O ATOM 620 OE2 GLU A 42 -5.844 0.906 -6.519 1.00 0.00 O ATOM 0 H GLU A 42 0.009 0.445 -5.045 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.054 -0.230 -3.261 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.463 1.452 -4.881 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.890 0.454 -6.203 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.870 -0.728 -6.370 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.271 -0.523 -4.676 1.00 0.00 H new ATOM 627 N ILE A 43 -1.460 -2.451 -5.639 1.00 0.00 N ATOM 628 CA ILE A 43 -1.681 -3.839 -6.026 1.00 0.00 C ATOM 629 C ILE A 43 -1.407 -4.785 -4.861 1.00 0.00 C ATOM 630 O ILE A 43 -2.221 -5.655 -4.551 1.00 0.00 O ATOM 631 CB ILE A 43 -0.792 -4.240 -7.218 1.00 0.00 C ATOM 632 CG1 ILE A 43 -1.145 -3.402 -8.449 1.00 0.00 C ATOM 633 CG2 ILE A 43 -0.946 -5.723 -7.518 1.00 0.00 C ATOM 634 CD1 ILE A 43 -0.013 -3.287 -9.445 1.00 0.00 C ATOM 0 H ILE A 43 -0.840 -1.933 -6.262 1.00 0.00 H new ATOM 0 HA ILE A 43 -2.727 -3.922 -6.320 1.00 0.00 H new ATOM 0 HB ILE A 43 0.249 -4.049 -6.957 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.010 -3.844 -8.944 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.438 -2.403 -8.127 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.312 -5.991 -8.363 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.651 -6.304 -6.644 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.986 -5.939 -7.763 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.334 -2.680 -10.292 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.846 -2.817 -8.966 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.265 -4.281 -9.796 1.00 0.00 H new ATOM 646 N TRP A 44 -0.258 -4.607 -4.220 1.00 0.00 N ATOM 647 CA TRP A 44 0.122 -5.444 -3.088 1.00 0.00 C ATOM 648 C TRP A 44 -0.968 -5.446 -2.022 1.00 0.00 C ATOM 649 O TRP A 44 -1.534 -6.492 -1.701 1.00 0.00 O ATOM 650 CB TRP A 44 1.441 -4.954 -2.486 1.00 0.00 C ATOM 651 CG TRP A 44 1.960 -5.840 -1.394 1.00 0.00 C ATOM 652 CD1 TRP A 44 2.637 -7.016 -1.544 1.00 0.00 C ATOM 653 CD2 TRP A 44 1.842 -5.620 0.016 1.00 0.00 C ATOM 654 NE1 TRP A 44 2.947 -7.541 -0.313 1.00 0.00 N ATOM 655 CE2 TRP A 44 2.471 -6.703 0.661 1.00 0.00 C ATOM 656 CE3 TRP A 44 1.268 -4.613 0.797 1.00 0.00 C ATOM 657 CZ2 TRP A 44 2.540 -6.806 2.047 1.00 0.00 C ATOM 658 CZ3 TRP A 44 1.337 -4.717 2.173 1.00 0.00 C ATOM 659 CH2 TRP A 44 1.970 -5.806 2.787 1.00 0.00 C ATOM 0 H TRP A 44 0.426 -3.891 -4.464 1.00 0.00 H new ATOM 0 HA TRP A 44 0.252 -6.464 -3.449 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.189 -4.886 -3.275 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.301 -3.947 -2.092 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.892 -7.467 -2.492 1.00 0.00 H new ATOM 0 HE1 TRP A 44 3.450 -8.413 -0.150 1.00 0.00 H new ATOM 0 HE3 TRP A 44 0.779 -3.769 0.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 3.026 -7.645 2.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.895 -3.945 2.786 1.00 0.00 H new ATOM 0 HH2 TRP A 44 2.009 -5.857 3.865 1.00 0.00 H new ATOM 670 N LEU A 45 -1.258 -4.270 -1.476 1.00 0.00 N ATOM 671 CA LEU A 45 -2.281 -4.137 -0.445 1.00 0.00 C ATOM 672 C LEU A 45 -3.489 -5.013 -0.761 1.00 0.00 C ATOM 673 O LEU A 45 -3.846 -5.900 0.015 1.00 0.00 O ATOM 674 CB LEU A 45 -2.716 -2.676 -0.316 1.00 0.00 C ATOM 675 CG LEU A 45 -1.714 -1.734 0.353 1.00 0.00 C ATOM 676 CD1 LEU A 45 -2.077 -0.284 0.075 1.00 0.00 C ATOM 677 CD2 LEU A 45 -1.658 -1.994 1.852 1.00 0.00 C ATOM 0 H LEU A 45 -0.799 -3.395 -1.730 1.00 0.00 H new ATOM 0 HA LEU A 45 -1.853 -4.467 0.502 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -2.934 -2.293 -1.313 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.648 -2.644 0.249 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.727 -1.926 -0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -1.353 0.372 0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.066 -0.106 -1.000 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.073 -0.077 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.940 -1.315 2.312 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.644 -1.829 2.287 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -1.350 -3.024 2.031 1.00 0.00 H new ATOM 689 N HIS A 46 -4.115 -4.759 -1.906 1.00 0.00 N ATOM 690 CA HIS A 46 -5.281 -5.527 -2.327 1.00 0.00 C ATOM 691 C HIS A 46 -5.019 -7.025 -2.205 1.00 0.00 C ATOM 692 O HIS A 46 -5.797 -7.755 -1.592 1.00 0.00 O ATOM 693 CB HIS A 46 -5.656 -5.177 -3.767 1.00 0.00 C ATOM 694 CG HIS A 46 -6.046 -3.744 -3.954 1.00 0.00 C ATOM 695 ND1 HIS A 46 -7.075 -3.146 -3.257 1.00 0.00 N ATOM 696 CD2 HIS A 46 -5.537 -2.786 -4.764 1.00 0.00 C ATOM 697 CE1 HIS A 46 -7.183 -1.884 -3.631 1.00 0.00 C ATOM 698 NE2 HIS A 46 -6.261 -1.640 -4.545 1.00 0.00 N ATOM 0 H HIS A 46 -3.834 -4.027 -2.559 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.112 -5.268 -1.671 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -4.812 -5.403 -4.418 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.482 -5.814 -4.083 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -7.661 -3.607 -2.561 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.714 -2.902 -5.454 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.903 -1.173 -3.254 1.00 0.00 H new ATOM 707 N LYS A 47 -3.918 -7.477 -2.795 1.00 0.00 N ATOM 708 CA LYS A 47 -3.551 -8.887 -2.754 1.00 0.00 C ATOM 709 C LYS A 47 -3.474 -9.388 -1.315 1.00 0.00 C ATOM 710 O LYS A 47 -4.177 -10.324 -0.936 1.00 0.00 O ATOM 711 CB LYS A 47 -2.208 -9.107 -3.453 1.00 0.00 C ATOM 712 CG LYS A 47 -2.336 -9.403 -4.938 1.00 0.00 C ATOM 713 CD LYS A 47 -3.022 -8.265 -5.676 1.00 0.00 C ATOM 714 CE LYS A 47 -3.528 -8.711 -7.039 1.00 0.00 C ATOM 715 NZ LYS A 47 -4.384 -7.673 -7.679 1.00 0.00 N ATOM 0 H LYS A 47 -3.264 -6.886 -3.308 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.323 -9.452 -3.277 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.589 -8.220 -3.320 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.688 -9.934 -2.970 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.346 -9.570 -5.363 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.903 -10.323 -5.079 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.856 -7.894 -5.080 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -2.324 -7.436 -5.799 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.680 -8.932 -7.687 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -4.096 -9.635 -6.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.089 -8.133 -8.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.871 -7.122 -6.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.791 -7.038 -8.251 1.00 0.00 H new ATOM 729 N GLU A 48 -2.617 -8.756 -0.518 1.00 0.00 N ATOM 730 CA GLU A 48 -2.451 -9.138 0.879 1.00 0.00 C ATOM 731 C GLU A 48 -3.797 -9.181 1.596 1.00 0.00 C ATOM 732 O GLU A 48 -4.063 -10.087 2.385 1.00 0.00 O ATOM 733 CB GLU A 48 -1.514 -8.159 1.590 1.00 0.00 C ATOM 734 CG GLU A 48 -0.050 -8.561 1.525 1.00 0.00 C ATOM 735 CD GLU A 48 0.167 -10.028 1.844 1.00 0.00 C ATOM 736 OE1 GLU A 48 -0.045 -10.418 3.012 1.00 0.00 O ATOM 737 OE2 GLU A 48 0.549 -10.785 0.928 1.00 0.00 O ATOM 0 H GLU A 48 -2.028 -7.978 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.013 -10.136 0.906 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.631 -7.170 1.146 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.813 -8.077 2.635 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.337 -8.349 0.529 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.522 -7.952 2.226 1.00 0.00 H new ATOM 744 N ALA A 49 -4.643 -8.195 1.314 1.00 0.00 N ATOM 745 CA ALA A 49 -5.962 -8.121 1.930 1.00 0.00 C ATOM 746 C ALA A 49 -6.762 -9.393 1.669 1.00 0.00 C ATOM 747 O ALA A 49 -7.390 -9.938 2.577 1.00 0.00 O ATOM 748 CB ALA A 49 -6.717 -6.905 1.414 1.00 0.00 C ATOM 0 H ALA A 49 -4.438 -7.437 0.663 1.00 0.00 H new ATOM 0 HA ALA A 49 -5.828 -8.022 3.007 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -7.700 -6.862 1.882 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.159 -6.000 1.657 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -6.833 -6.980 0.333 1.00 0.00 H new ATOM 754 N GLN A 50 -6.734 -9.859 0.425 1.00 0.00 N ATOM 755 CA GLN A 50 -7.458 -11.067 0.047 1.00 0.00 C ATOM 756 C GLN A 50 -7.052 -12.244 0.927 1.00 0.00 C ATOM 757 O GLN A 50 -7.890 -13.052 1.328 1.00 0.00 O ATOM 758 CB GLN A 50 -7.200 -11.402 -1.424 1.00 0.00 C ATOM 759 CG GLN A 50 -8.364 -12.109 -2.100 1.00 0.00 C ATOM 760 CD GLN A 50 -8.279 -13.618 -1.979 1.00 0.00 C ATOM 761 OE1 GLN A 50 -7.228 -14.213 -2.216 1.00 0.00 O ATOM 762 NE2 GLN A 50 -9.389 -14.245 -1.608 1.00 0.00 N ATOM 0 H GLN A 50 -6.219 -9.419 -0.338 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.523 -10.881 0.190 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.981 -10.481 -1.965 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -6.313 -12.031 -1.495 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -9.299 -11.765 -1.658 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -8.389 -11.834 -3.154 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -10.238 -13.711 -1.422 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -9.393 -15.260 -1.509 1.00 0.00 H new ATOM 771 N LYS A 51 -5.760 -12.336 1.224 1.00 0.00 N ATOM 772 CA LYS A 51 -5.242 -13.414 2.058 1.00 0.00 C ATOM 773 C LYS A 51 -5.415 -13.088 3.538 1.00 0.00 C ATOM 774 O LYS A 51 -6.279 -13.651 4.210 1.00 0.00 O ATOM 775 CB LYS A 51 -3.763 -13.659 1.749 1.00 0.00 C ATOM 776 CG LYS A 51 -3.509 -14.131 0.328 1.00 0.00 C ATOM 777 CD LYS A 51 -2.143 -13.691 -0.171 1.00 0.00 C ATOM 778 CE LYS A 51 -1.026 -14.472 0.502 1.00 0.00 C ATOM 779 NZ LYS A 51 0.280 -14.279 -0.188 1.00 0.00 N ATOM 0 H LYS A 51 -5.052 -11.677 0.899 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.809 -14.318 1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.207 -12.738 1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.373 -14.402 2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -3.579 -15.218 0.287 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -4.282 -13.736 -0.331 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.087 -13.830 -1.251 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.010 -12.626 0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.938 -14.156 1.542 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.279 -15.532 0.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.016 -14.828 0.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.203 -14.604 -1.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.534 -13.271 -0.175 1.00 0.00 H new ATOM 793 N GLU A 52 -4.588 -12.175 4.039 1.00 0.00 N ATOM 794 CA GLU A 52 -4.652 -11.775 5.440 1.00 0.00 C ATOM 795 C GLU A 52 -6.098 -11.716 5.924 1.00 0.00 C ATOM 796 O GLU A 52 -6.492 -12.451 6.829 1.00 0.00 O ATOM 797 CB GLU A 52 -3.981 -10.414 5.636 1.00 0.00 C ATOM 798 CG GLU A 52 -2.568 -10.346 5.080 1.00 0.00 C ATOM 799 CD GLU A 52 -1.694 -9.358 5.827 1.00 0.00 C ATOM 800 OE1 GLU A 52 -1.930 -9.155 7.036 1.00 0.00 O ATOM 801 OE2 GLU A 52 -0.774 -8.789 5.203 1.00 0.00 O ATOM 0 H GLU A 52 -3.867 -11.699 3.496 1.00 0.00 H new ATOM 0 HA GLU A 52 -4.120 -12.522 6.029 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.588 -9.646 5.156 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.955 -10.181 6.701 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -2.114 -11.336 5.129 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.609 -10.066 4.027 1.00 0.00 H new ATOM 808 N GLY A 53 -6.884 -10.834 5.314 1.00 0.00 N ATOM 809 CA GLY A 53 -8.277 -10.693 5.696 1.00 0.00 C ATOM 810 C GLY A 53 -8.547 -9.401 6.440 1.00 0.00 C ATOM 811 O GLY A 53 -9.224 -9.398 7.468 1.00 0.00 O ATOM 0 H GLY A 53 -6.581 -10.215 4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -8.901 -10.731 4.803 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.566 -11.537 6.323 1.00 0.00 H new