USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 335 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 15 HIS : no HD1:sc= 0 X(o=0.86,f=0.75) USER MOD Set 1.2: A 19 THR OG1 : rot 109:sc= 0.855 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc=-0.00318 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -150:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.311 USER MOD Single : A 44 LYS NZ :NH3+ -161:sc= -0.135 (180deg=-0.864) USER MOD Single : A 45 LYS NZ :NH3+ 161:sc= -0.0379 (180deg=-0.414) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.0419 USER MOD Single : A 53 GLN : amide:sc=-0.00267 K(o=-0.0027,f=-1.5) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.777 3.706 10.759 1.00 0.00 N ATOM 78 CA GLU A 5 1.297 3.580 10.969 1.00 0.00 C ATOM 79 C GLU A 5 0.600 3.348 9.623 1.00 0.00 C ATOM 80 O GLU A 5 0.159 2.256 9.323 1.00 0.00 O ATOM 81 CB GLU A 5 0.762 4.872 11.622 1.00 0.00 C ATOM 82 CG GLU A 5 0.821 4.759 13.153 1.00 0.00 C ATOM 83 CD GLU A 5 -0.289 3.824 13.638 1.00 0.00 C ATOM 84 OE1 GLU A 5 -1.445 4.156 13.437 1.00 0.00 O ATOM 85 OE2 GLU A 5 0.036 2.792 14.200 1.00 0.00 O ATOM 0 HA GLU A 5 1.093 2.733 11.624 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.352 5.726 11.291 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.265 5.051 11.303 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.794 4.378 13.463 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.706 5.744 13.606 1.00 0.00 H new ATOM 92 N GLU A 6 0.482 4.368 8.816 1.00 0.00 N ATOM 93 CA GLU A 6 -0.205 4.201 7.500 1.00 0.00 C ATOM 94 C GLU A 6 0.319 2.944 6.795 1.00 0.00 C ATOM 95 O GLU A 6 -0.406 2.272 6.088 1.00 0.00 O ATOM 96 CB GLU A 6 0.039 5.444 6.630 1.00 0.00 C ATOM 97 CG GLU A 6 1.486 5.469 6.110 1.00 0.00 C ATOM 98 CD GLU A 6 1.604 4.608 4.850 1.00 0.00 C ATOM 99 OE1 GLU A 6 0.822 4.814 3.938 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.476 3.757 4.823 1.00 0.00 O ATOM 0 H GLU A 6 0.830 5.307 9.009 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.277 4.088 7.662 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.655 5.447 5.789 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.160 6.345 7.211 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.784 6.494 5.889 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.164 5.098 6.879 1.00 0.00 H new ATOM 107 N LEU A 7 1.565 2.612 6.991 1.00 0.00 N ATOM 108 CA LEU A 7 2.123 1.389 6.343 1.00 0.00 C ATOM 109 C LEU A 7 1.286 0.178 6.767 1.00 0.00 C ATOM 110 O LEU A 7 0.786 -0.567 5.947 1.00 0.00 O ATOM 111 CB LEU A 7 3.577 1.203 6.807 1.00 0.00 C ATOM 112 CG LEU A 7 4.099 -0.195 6.439 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.870 -0.463 4.951 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.598 -0.264 6.741 1.00 0.00 C ATOM 0 H LEU A 7 2.222 3.134 7.571 1.00 0.00 H new ATOM 0 HA LEU A 7 2.096 1.488 5.258 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.209 1.963 6.348 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.639 1.346 7.886 1.00 0.00 H new ATOM 0 HG LEU A 7 3.566 -0.945 7.023 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.243 -1.456 4.699 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.804 -0.409 4.731 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.400 0.285 4.361 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.976 -1.253 6.483 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.123 0.490 6.154 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.764 -0.078 7.802 1.00 0.00 H new ATOM 126 N ALA A 8 1.138 -0.026 8.049 1.00 0.00 N ATOM 127 CA ALA A 8 0.345 -1.189 8.540 1.00 0.00 C ATOM 128 C ALA A 8 -1.044 -1.192 7.893 1.00 0.00 C ATOM 129 O ALA A 8 -1.642 -2.230 7.694 1.00 0.00 O ATOM 130 CB ALA A 8 0.197 -1.097 10.059 1.00 0.00 C ATOM 0 H ALA A 8 1.534 0.566 8.779 1.00 0.00 H new ATOM 0 HA ALA A 8 0.863 -2.110 8.274 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.383 -1.947 10.420 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.184 -1.108 10.522 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.316 -0.171 10.319 1.00 0.00 H new ATOM 136 N ALA A 9 -1.567 -0.041 7.576 1.00 0.00 N ATOM 137 CA ALA A 9 -2.923 0.015 6.955 1.00 0.00 C ATOM 138 C ALA A 9 -2.865 -0.506 5.516 1.00 0.00 C ATOM 139 O ALA A 9 -3.788 -1.135 5.038 1.00 0.00 O ATOM 140 CB ALA A 9 -3.421 1.462 6.951 1.00 0.00 C ATOM 0 H ALA A 9 -1.117 0.863 7.719 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.605 -0.609 7.533 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.411 1.505 6.498 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.474 1.831 7.975 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.732 2.082 6.377 1.00 0.00 H new ATOM 146 N ALA A 10 -1.795 -0.244 4.818 1.00 0.00 N ATOM 147 CA ALA A 10 -1.690 -0.721 3.408 1.00 0.00 C ATOM 148 C ALA A 10 -1.590 -2.249 3.381 1.00 0.00 C ATOM 149 O ALA A 10 -2.183 -2.906 2.546 1.00 0.00 O ATOM 150 CB ALA A 10 -0.444 -0.117 2.759 1.00 0.00 C ATOM 0 H ALA A 10 -0.989 0.279 5.161 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.578 -0.411 2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.366 -0.464 1.729 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.519 0.970 2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.442 -0.426 3.314 1.00 0.00 H new ATOM 156 N ARG A 11 -0.847 -2.823 4.287 1.00 0.00 N ATOM 157 CA ARG A 11 -0.714 -4.305 4.307 1.00 0.00 C ATOM 158 C ARG A 11 -2.091 -4.927 4.541 1.00 0.00 C ATOM 159 O ARG A 11 -2.409 -5.975 4.016 1.00 0.00 O ATOM 160 CB ARG A 11 0.228 -4.722 5.438 1.00 0.00 C ATOM 161 CG ARG A 11 1.663 -4.331 5.080 1.00 0.00 C ATOM 162 CD ARG A 11 2.612 -4.804 6.183 1.00 0.00 C ATOM 163 NE ARG A 11 4.015 -4.483 5.801 1.00 0.00 N ATOM 164 CZ ARG A 11 4.961 -4.518 6.700 1.00 0.00 C ATOM 165 NH1 ARG A 11 4.677 -4.836 7.933 1.00 0.00 N ATOM 166 NH2 ARG A 11 6.191 -4.237 6.365 1.00 0.00 N ATOM 0 H ARG A 11 -0.327 -2.330 5.013 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.309 -4.648 3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.070 -4.240 6.369 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.163 -5.798 5.601 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.946 -4.777 4.127 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.737 -3.250 4.960 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.361 -4.319 7.126 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.502 -5.877 6.337 1.00 0.00 H new ATOM 0 HE ARG A 11 4.237 -4.236 4.837 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.716 -5.057 8.194 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.416 -4.863 8.636 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.413 -3.990 5.401 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.930 -4.264 7.068 1.00 0.00 H new ATOM 180 N ALA A 12 -2.909 -4.283 5.328 1.00 0.00 N ATOM 181 CA ALA A 12 -4.267 -4.829 5.604 1.00 0.00 C ATOM 182 C ALA A 12 -5.079 -4.859 4.308 1.00 0.00 C ATOM 183 O ALA A 12 -5.820 -5.785 4.051 1.00 0.00 O ATOM 184 CB ALA A 12 -4.975 -3.939 6.627 1.00 0.00 C ATOM 0 H ALA A 12 -2.694 -3.401 5.792 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.178 -5.841 6.000 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.969 -4.338 6.830 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.398 -3.917 7.551 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.064 -2.928 6.230 1.00 0.00 H new ATOM 190 N ALA A 13 -4.945 -3.852 3.486 1.00 0.00 N ATOM 191 CA ALA A 13 -5.714 -3.832 2.210 1.00 0.00 C ATOM 192 C ALA A 13 -5.371 -5.085 1.395 1.00 0.00 C ATOM 193 O ALA A 13 -6.228 -5.690 0.781 1.00 0.00 O ATOM 194 CB ALA A 13 -5.360 -2.568 1.417 1.00 0.00 C ATOM 0 H ALA A 13 -4.339 -3.047 3.643 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.783 -3.825 2.422 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.923 -2.554 0.484 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.612 -1.686 2.006 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.292 -2.564 1.197 1.00 0.00 H new ATOM 200 N LEU A 14 -4.126 -5.486 1.391 1.00 0.00 N ATOM 201 CA LEU A 14 -3.740 -6.707 0.622 1.00 0.00 C ATOM 202 C LEU A 14 -4.443 -7.922 1.241 1.00 0.00 C ATOM 203 O LEU A 14 -4.802 -8.860 0.556 1.00 0.00 O ATOM 204 CB LEU A 14 -2.206 -6.882 0.680 1.00 0.00 C ATOM 205 CG LEU A 14 -1.781 -8.283 0.202 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.238 -8.508 -1.240 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.255 -8.388 0.261 1.00 0.00 C ATOM 0 H LEU A 14 -3.363 -5.023 1.885 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.041 -6.611 -0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.728 -6.124 0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.859 -6.723 1.701 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.238 -9.035 0.845 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.932 -9.502 -1.568 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.324 -8.426 -1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.784 -7.757 -1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.055 -9.377 -0.076 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.187 -7.630 -0.385 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.081 -8.232 1.286 1.00 0.00 H new ATOM 219 N HIS A 15 -4.634 -7.913 2.533 1.00 0.00 N ATOM 220 CA HIS A 15 -5.299 -9.065 3.202 1.00 0.00 C ATOM 221 C HIS A 15 -6.798 -9.040 2.951 1.00 0.00 C ATOM 222 O HIS A 15 -7.409 -10.062 2.726 1.00 0.00 O ATOM 223 CB HIS A 15 -5.037 -8.996 4.708 1.00 0.00 C ATOM 224 CG HIS A 15 -5.589 -10.226 5.372 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.025 -11.479 5.192 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.655 -10.412 6.218 1.00 0.00 C ATOM 227 CE1 HIS A 15 -5.747 -12.357 5.915 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.752 -11.758 6.559 1.00 0.00 N ATOM 0 H HIS A 15 -4.356 -7.154 3.155 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.891 -9.989 2.793 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.967 -8.917 4.898 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.502 -8.104 5.128 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.317 -9.633 6.566 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.539 -13.415 5.967 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.443 -12.194 7.170 1.00 0.00 H new ATOM 236 N ASP A 16 -7.409 -7.899 3.013 1.00 0.00 N ATOM 237 CA ASP A 16 -8.879 -7.855 2.809 1.00 0.00 C ATOM 238 C ASP A 16 -9.241 -8.005 1.328 1.00 0.00 C ATOM 239 O ASP A 16 -10.231 -8.623 0.990 1.00 0.00 O ATOM 240 CB ASP A 16 -9.427 -6.530 3.339 1.00 0.00 C ATOM 241 CG ASP A 16 -10.948 -6.514 3.202 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.570 -7.483 3.607 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.467 -5.534 2.692 1.00 0.00 O ATOM 0 H ASP A 16 -6.962 -7.000 3.194 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.324 -8.688 3.353 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.144 -6.400 4.384 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.993 -5.698 2.785 1.00 0.00 H new ATOM 248 N LEU A 17 -8.474 -7.437 0.440 1.00 0.00 N ATOM 249 CA LEU A 17 -8.828 -7.555 -1.010 1.00 0.00 C ATOM 250 C LEU A 17 -8.636 -8.998 -1.501 1.00 0.00 C ATOM 251 O LEU A 17 -9.313 -9.430 -2.414 1.00 0.00 O ATOM 252 CB LEU A 17 -7.963 -6.610 -1.871 1.00 0.00 C ATOM 253 CG LEU A 17 -8.439 -5.154 -1.735 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.466 -4.248 -2.497 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.863 -4.989 -2.318 1.00 0.00 C ATOM 0 H LEU A 17 -7.630 -6.903 0.646 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.876 -7.273 -1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.920 -6.686 -1.565 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.012 -6.917 -2.916 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.466 -4.881 -0.680 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.790 -3.211 -2.410 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.466 -4.352 -2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.448 -4.536 -3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.182 -3.952 -2.212 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.858 -5.261 -3.373 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.554 -5.638 -1.780 1.00 0.00 H new ATOM 267 N MET A 18 -7.718 -9.742 -0.930 1.00 0.00 N ATOM 268 CA MET A 18 -7.487 -11.150 -1.401 1.00 0.00 C ATOM 269 C MET A 18 -8.116 -12.158 -0.434 1.00 0.00 C ATOM 270 O MET A 18 -8.040 -13.352 -0.646 1.00 0.00 O ATOM 271 CB MET A 18 -5.976 -11.396 -1.511 1.00 0.00 C ATOM 272 CG MET A 18 -5.695 -12.879 -1.781 1.00 0.00 C ATOM 273 SD MET A 18 -4.074 -13.048 -2.570 1.00 0.00 S ATOM 274 CE MET A 18 -4.628 -12.819 -4.278 1.00 0.00 C ATOM 0 H MET A 18 -7.120 -9.439 -0.161 1.00 0.00 H new ATOM 0 HA MET A 18 -7.956 -11.283 -2.376 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.560 -10.788 -2.314 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.483 -11.088 -0.589 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.718 -13.441 -0.847 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.470 -13.297 -2.424 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.772 -12.886 -4.950 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.351 -13.594 -4.533 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.094 -11.839 -4.381 1.00 0.00 H new ATOM 284 N THR A 19 -8.742 -11.700 0.619 1.00 0.00 N ATOM 285 CA THR A 19 -9.377 -12.653 1.585 1.00 0.00 C ATOM 286 C THR A 19 -10.875 -12.781 1.277 1.00 0.00 C ATOM 287 O THR A 19 -11.502 -13.763 1.623 1.00 0.00 O ATOM 288 CB THR A 19 -9.188 -12.134 3.015 1.00 0.00 C ATOM 289 OG1 THR A 19 -7.822 -12.263 3.383 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.046 -12.952 3.980 1.00 0.00 C ATOM 0 H THR A 19 -8.842 -10.712 0.853 1.00 0.00 H new ATOM 0 HA THR A 19 -8.906 -13.631 1.489 1.00 0.00 H new ATOM 0 HB THR A 19 -9.489 -11.087 3.061 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.407 -11.376 3.417 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.908 -12.579 4.995 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.095 -12.862 3.700 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.747 -13.999 3.934 1.00 0.00 H new ATOM 298 N GLY A 20 -11.456 -11.805 0.635 1.00 0.00 N ATOM 299 CA GLY A 20 -12.912 -11.896 0.322 1.00 0.00 C ATOM 300 C GLY A 20 -13.417 -10.554 -0.211 1.00 0.00 C ATOM 301 O GLY A 20 -13.695 -10.409 -1.385 1.00 0.00 O ATOM 0 H GLY A 20 -10.991 -10.955 0.316 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.085 -12.679 -0.417 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.468 -12.174 1.217 1.00 0.00 H new ATOM 305 N LYS A 21 -13.545 -9.570 0.642 1.00 0.00 N ATOM 306 CA LYS A 21 -14.039 -8.238 0.182 1.00 0.00 C ATOM 307 C LYS A 21 -13.313 -7.838 -1.103 1.00 0.00 C ATOM 308 O LYS A 21 -12.107 -7.935 -1.201 1.00 0.00 O ATOM 309 CB LYS A 21 -13.779 -7.191 1.268 1.00 0.00 C ATOM 310 CG LYS A 21 -14.323 -7.696 2.609 1.00 0.00 C ATOM 311 CD LYS A 21 -14.452 -6.526 3.588 1.00 0.00 C ATOM 312 CE LYS A 21 -15.053 -7.024 4.903 1.00 0.00 C ATOM 313 NZ LYS A 21 -15.182 -5.884 5.853 1.00 0.00 N ATOM 0 H LYS A 21 -13.329 -9.632 1.637 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.110 -8.297 -0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.710 -6.994 1.349 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.258 -6.249 1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.294 -8.169 2.463 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.657 -8.455 3.020 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.474 -6.080 3.769 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.083 -5.747 3.159 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.030 -7.473 4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.420 -7.800 5.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.591 -6.222 6.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.243 -5.475 6.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.802 -5.158 5.442 1.00 0.00 H new ATOM 327 N ARG A 22 -14.041 -7.403 -2.095 1.00 0.00 N ATOM 328 CA ARG A 22 -13.403 -7.008 -3.387 1.00 0.00 C ATOM 329 C ARG A 22 -13.105 -5.505 -3.390 1.00 0.00 C ATOM 330 O ARG A 22 -12.378 -5.019 -4.233 1.00 0.00 O ATOM 331 CB ARG A 22 -14.362 -7.338 -4.542 1.00 0.00 C ATOM 332 CG ARG A 22 -15.805 -7.088 -4.099 1.00 0.00 C ATOM 333 CD ARG A 22 -16.719 -7.073 -5.326 1.00 0.00 C ATOM 334 NE ARG A 22 -18.142 -7.127 -4.886 1.00 0.00 N ATOM 335 CZ ARG A 22 -19.095 -6.835 -5.727 1.00 0.00 C ATOM 336 NH1 ARG A 22 -18.803 -6.500 -6.954 1.00 0.00 N ATOM 337 NH2 ARG A 22 -20.342 -6.881 -5.342 1.00 0.00 N ATOM 0 H ARG A 22 -15.056 -7.303 -2.068 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.468 -7.556 -3.509 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.126 -6.723 -5.411 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.239 -8.378 -4.844 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.123 -7.865 -3.404 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.875 -6.138 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.543 -6.172 -5.913 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -16.494 -7.923 -5.971 1.00 0.00 H new ATOM 0 HE ARG A 22 -18.370 -7.392 -3.928 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.829 -6.467 -7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -19.549 -6.272 -7.612 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -20.570 -7.145 -4.384 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -21.088 -6.653 -6.000 1.00 0.00 H new ATOM 351 N VAL A 23 -13.681 -4.765 -2.473 1.00 0.00 N ATOM 352 CA VAL A 23 -13.457 -3.279 -2.436 1.00 0.00 C ATOM 353 C VAL A 23 -12.735 -2.863 -1.145 1.00 0.00 C ATOM 354 O VAL A 23 -12.896 -3.462 -0.100 1.00 0.00 O ATOM 355 CB VAL A 23 -14.822 -2.565 -2.545 1.00 0.00 C ATOM 356 CG1 VAL A 23 -15.531 -2.520 -1.184 1.00 0.00 C ATOM 357 CG2 VAL A 23 -14.617 -1.135 -3.052 1.00 0.00 C ATOM 0 H VAL A 23 -14.299 -5.124 -1.745 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.823 -2.991 -3.275 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.443 -3.125 -3.244 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.490 -2.012 -1.290 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.696 -3.536 -0.826 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.911 -1.980 -0.468 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.582 -0.634 -3.128 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.979 -0.590 -2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.144 -1.161 -4.034 1.00 0.00 H new ATOM 367 N ALA A 24 -11.946 -1.823 -1.228 1.00 0.00 N ATOM 368 CA ALA A 24 -11.200 -1.316 -0.037 1.00 0.00 C ATOM 369 C ALA A 24 -10.988 0.190 -0.216 1.00 0.00 C ATOM 370 O ALA A 24 -10.948 0.683 -1.326 1.00 0.00 O ATOM 371 CB ALA A 24 -9.842 -2.018 0.069 1.00 0.00 C ATOM 0 H ALA A 24 -11.785 -1.295 -2.086 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.766 -1.516 0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.305 -1.642 0.940 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.995 -3.092 0.173 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.259 -1.820 -0.830 1.00 0.00 H new ATOM 377 N THR A 25 -10.866 0.929 0.858 1.00 0.00 N ATOM 378 CA THR A 25 -10.674 2.412 0.734 1.00 0.00 C ATOM 379 C THR A 25 -9.648 2.896 1.767 1.00 0.00 C ATOM 380 O THR A 25 -9.586 2.398 2.873 1.00 0.00 O ATOM 381 CB THR A 25 -12.013 3.111 0.991 1.00 0.00 C ATOM 382 OG1 THR A 25 -13.047 2.414 0.307 1.00 0.00 O ATOM 383 CG2 THR A 25 -11.946 4.550 0.485 1.00 0.00 C ATOM 0 H THR A 25 -10.891 0.574 1.814 1.00 0.00 H new ATOM 0 HA THR A 25 -10.313 2.647 -0.267 1.00 0.00 H new ATOM 0 HB THR A 25 -12.221 3.115 2.061 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.905 2.858 0.471 1.00 0.00 H new ATOM 0 HG21 THR A 25 -12.900 5.045 0.669 1.00 0.00 H new ATOM 0 HG22 THR A 25 -11.153 5.083 1.009 1.00 0.00 H new ATOM 0 HG23 THR A 25 -11.738 4.550 -0.585 1.00 0.00 H new ATOM 391 N VAL A 26 -8.852 3.879 1.418 1.00 0.00 N ATOM 392 CA VAL A 26 -7.841 4.416 2.383 1.00 0.00 C ATOM 393 C VAL A 26 -7.702 5.924 2.170 1.00 0.00 C ATOM 394 O VAL A 26 -8.272 6.485 1.255 1.00 0.00 O ATOM 395 CB VAL A 26 -6.478 3.743 2.166 1.00 0.00 C ATOM 396 CG1 VAL A 26 -6.508 2.321 2.729 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.155 3.694 0.676 1.00 0.00 C ATOM 0 H VAL A 26 -8.859 4.333 0.505 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.174 4.208 3.400 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.711 4.320 2.682 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.539 1.847 2.573 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.727 2.357 3.796 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.280 1.744 2.220 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.187 3.215 0.529 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.924 3.124 0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.123 4.708 0.277 1.00 0.00 H new ATOM 529 N GLU A 34 -10.510 4.489 -4.466 1.00 0.00 N ATOM 530 CA GLU A 34 -10.962 3.074 -4.287 1.00 0.00 C ATOM 531 C GLU A 34 -10.043 2.127 -5.071 1.00 0.00 C ATOM 532 O GLU A 34 -9.416 2.509 -6.038 1.00 0.00 O ATOM 533 CB GLU A 34 -12.395 2.939 -4.811 1.00 0.00 C ATOM 534 CG GLU A 34 -13.309 3.904 -4.055 1.00 0.00 C ATOM 535 CD GLU A 34 -14.750 3.727 -4.538 1.00 0.00 C ATOM 536 OE1 GLU A 34 -15.329 2.693 -4.244 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.250 4.626 -5.192 1.00 0.00 O ATOM 0 HA GLU A 34 -10.924 2.812 -3.230 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.425 3.155 -5.879 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.745 1.915 -4.683 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.248 3.715 -2.983 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.984 4.932 -4.217 1.00 0.00 H new ATOM 544 N PHE A 35 -9.968 0.888 -4.653 1.00 0.00 N ATOM 545 CA PHE A 35 -9.102 -0.113 -5.353 1.00 0.00 C ATOM 546 C PHE A 35 -9.877 -1.426 -5.479 1.00 0.00 C ATOM 547 O PHE A 35 -10.510 -1.872 -4.543 1.00 0.00 O ATOM 548 CB PHE A 35 -7.837 -0.347 -4.518 1.00 0.00 C ATOM 549 CG PHE A 35 -6.825 0.747 -4.787 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.233 0.846 -6.049 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.469 1.649 -3.775 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.286 1.845 -6.305 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.520 2.648 -4.031 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.930 2.745 -5.296 1.00 0.00 C ATOM 0 H PHE A 35 -10.476 0.522 -3.847 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.825 0.251 -6.342 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.090 -0.366 -3.458 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.407 -1.319 -4.760 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.507 0.150 -6.829 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.925 1.574 -2.799 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.831 1.920 -7.281 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.244 3.343 -3.252 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.199 3.515 -5.493 1.00 0.00 H new ATOM 564 N THR A 36 -9.825 -2.048 -6.631 1.00 0.00 N ATOM 565 CA THR A 36 -10.548 -3.342 -6.839 1.00 0.00 C ATOM 566 C THR A 36 -9.534 -4.436 -7.167 1.00 0.00 C ATOM 567 O THR A 36 -8.473 -4.174 -7.698 1.00 0.00 O ATOM 568 CB THR A 36 -11.527 -3.192 -8.007 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.890 -2.496 -9.070 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.756 -2.409 -7.547 1.00 0.00 C ATOM 0 H THR A 36 -9.308 -1.712 -7.444 1.00 0.00 H new ATOM 0 HA THR A 36 -11.096 -3.607 -5.935 1.00 0.00 H new ATOM 0 HB THR A 36 -11.836 -4.179 -8.352 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.515 -2.401 -9.819 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.452 -2.303 -8.379 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.244 -2.943 -6.732 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.450 -1.421 -7.202 1.00 0.00 H new ATOM 578 N ALA A 37 -9.851 -5.660 -6.853 1.00 0.00 N ATOM 579 CA ALA A 37 -8.904 -6.771 -7.146 1.00 0.00 C ATOM 580 C ALA A 37 -8.345 -6.647 -8.571 1.00 0.00 C ATOM 581 O ALA A 37 -7.338 -7.243 -8.899 1.00 0.00 O ATOM 582 CB ALA A 37 -9.632 -8.108 -7.003 1.00 0.00 C ATOM 0 H ALA A 37 -10.724 -5.939 -6.406 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.075 -6.718 -6.440 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.941 -8.923 -7.217 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.009 -8.210 -5.985 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.465 -8.145 -7.704 1.00 0.00 H new ATOM 588 N THR A 38 -8.988 -5.897 -9.430 1.00 0.00 N ATOM 589 CA THR A 38 -8.482 -5.771 -10.825 1.00 0.00 C ATOM 590 C THR A 38 -7.179 -4.966 -10.855 1.00 0.00 C ATOM 591 O THR A 38 -6.399 -5.092 -11.778 1.00 0.00 O ATOM 592 CB THR A 38 -9.535 -5.063 -11.682 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.816 -5.607 -11.396 1.00 0.00 O ATOM 594 CG2 THR A 38 -9.213 -5.265 -13.163 1.00 0.00 C ATOM 0 H THR A 38 -9.837 -5.370 -9.225 1.00 0.00 H new ATOM 0 HA THR A 38 -8.287 -6.768 -11.220 1.00 0.00 H new ATOM 0 HB THR A 38 -9.531 -3.997 -11.456 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.493 -5.155 -11.942 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.964 -4.760 -13.771 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.230 -4.849 -13.382 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.216 -6.330 -13.394 1.00 0.00 H new ATOM 602 N SER A 39 -6.932 -4.136 -9.863 1.00 0.00 N ATOM 603 CA SER A 39 -5.667 -3.321 -9.854 1.00 0.00 C ATOM 604 C SER A 39 -4.761 -3.774 -8.704 1.00 0.00 C ATOM 605 O SER A 39 -3.834 -3.090 -8.325 1.00 0.00 O ATOM 606 CB SER A 39 -6.020 -1.843 -9.681 1.00 0.00 C ATOM 607 OG SER A 39 -6.616 -1.647 -8.406 1.00 0.00 O ATOM 0 H SER A 39 -7.548 -3.988 -9.063 1.00 0.00 H new ATOM 0 HA SER A 39 -5.139 -3.463 -10.797 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.123 -1.230 -9.774 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.705 -1.527 -10.468 1.00 0.00 H new ATOM 0 HG SER A 39 -7.247 -0.898 -8.451 1.00 0.00 H new ATOM 613 N VAL A 40 -5.018 -4.927 -8.150 1.00 0.00 N ATOM 614 CA VAL A 40 -4.170 -5.432 -7.029 1.00 0.00 C ATOM 615 C VAL A 40 -2.683 -5.306 -7.406 1.00 0.00 C ATOM 616 O VAL A 40 -1.804 -5.441 -6.572 1.00 0.00 O ATOM 617 CB VAL A 40 -4.548 -6.905 -6.745 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.211 -7.787 -7.951 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.794 -7.433 -5.520 1.00 0.00 C ATOM 0 H VAL A 40 -5.782 -5.545 -8.425 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.341 -4.842 -6.129 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.620 -6.941 -6.553 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.483 -8.820 -7.734 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.767 -7.440 -8.822 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.142 -7.729 -8.157 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.075 -8.470 -5.339 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.721 -7.374 -5.700 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.049 -6.830 -4.648 1.00 0.00 H new ATOM 629 N SER A 41 -2.391 -5.039 -8.655 1.00 0.00 N ATOM 630 CA SER A 41 -0.965 -4.910 -9.078 1.00 0.00 C ATOM 631 C SER A 41 -0.447 -3.495 -8.805 1.00 0.00 C ATOM 632 O SER A 41 0.581 -3.315 -8.179 1.00 0.00 O ATOM 633 CB SER A 41 -0.854 -5.208 -10.573 1.00 0.00 C ATOM 634 OG SER A 41 -1.602 -4.241 -11.300 1.00 0.00 O ATOM 0 H SER A 41 -3.078 -4.905 -9.397 1.00 0.00 H new ATOM 0 HA SER A 41 -0.365 -5.619 -8.508 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.191 -5.186 -10.884 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.229 -6.209 -10.785 1.00 0.00 H new ATOM 0 HG SER A 41 -1.532 -4.427 -12.260 1.00 0.00 H new ATOM 640 N ASP A 42 -1.132 -2.486 -9.273 1.00 0.00 N ATOM 641 CA ASP A 42 -0.639 -1.100 -9.035 1.00 0.00 C ATOM 642 C ASP A 42 -0.537 -0.846 -7.531 1.00 0.00 C ATOM 643 O ASP A 42 0.232 -0.016 -7.089 1.00 0.00 O ATOM 644 CB ASP A 42 -1.575 -0.075 -9.687 1.00 0.00 C ATOM 645 CG ASP A 42 -2.936 -0.071 -8.986 1.00 0.00 C ATOM 646 OD1 ASP A 42 -3.123 -0.866 -8.084 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.771 0.733 -9.366 1.00 0.00 O ATOM 0 H ASP A 42 -2.000 -2.560 -9.803 1.00 0.00 H new ATOM 0 HA ASP A 42 0.348 -0.992 -9.485 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.129 0.918 -9.635 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.704 -0.311 -10.743 1.00 0.00 H new ATOM 652 N LEU A 43 -1.286 -1.560 -6.731 1.00 0.00 N ATOM 653 CA LEU A 43 -1.187 -1.348 -5.264 1.00 0.00 C ATOM 654 C LEU A 43 0.121 -1.977 -4.779 1.00 0.00 C ATOM 655 O LEU A 43 0.825 -1.414 -3.963 1.00 0.00 O ATOM 656 CB LEU A 43 -2.381 -2.001 -4.556 1.00 0.00 C ATOM 657 CG LEU A 43 -2.349 -1.689 -3.040 1.00 0.00 C ATOM 658 CD1 LEU A 43 -3.053 -0.354 -2.757 1.00 0.00 C ATOM 659 CD2 LEU A 43 -3.062 -2.807 -2.268 1.00 0.00 C ATOM 0 H LEU A 43 -1.953 -2.272 -7.029 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.198 -0.282 -5.036 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.312 -1.636 -4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.358 -3.080 -4.712 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.310 -1.622 -2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.023 -0.147 -1.687 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.546 0.446 -3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.090 -0.413 -3.087 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.038 -2.585 -1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.098 -2.876 -2.601 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.558 -3.755 -2.453 1.00 0.00 H new ATOM 671 N LYS A 44 0.461 -3.137 -5.280 1.00 0.00 N ATOM 672 CA LYS A 44 1.735 -3.781 -4.843 1.00 0.00 C ATOM 673 C LYS A 44 2.879 -2.768 -4.993 1.00 0.00 C ATOM 674 O LYS A 44 3.798 -2.736 -4.199 1.00 0.00 O ATOM 675 CB LYS A 44 2.014 -5.019 -5.720 1.00 0.00 C ATOM 676 CG LYS A 44 1.424 -6.274 -5.069 1.00 0.00 C ATOM 677 CD LYS A 44 1.706 -7.488 -5.958 1.00 0.00 C ATOM 678 CE LYS A 44 1.049 -8.734 -5.359 1.00 0.00 C ATOM 679 NZ LYS A 44 1.217 -8.723 -3.877 1.00 0.00 N ATOM 0 H LYS A 44 -0.082 -3.661 -5.966 1.00 0.00 H new ATOM 0 HA LYS A 44 1.656 -4.094 -3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.581 -4.877 -6.710 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.088 -5.142 -5.856 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.860 -6.424 -4.081 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.350 -6.154 -4.929 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.323 -7.311 -6.963 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.781 -7.641 -6.050 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.010 -8.758 -5.615 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.499 -9.633 -5.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.072 -9.683 -3.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.177 -8.400 -3.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.520 -8.078 -3.453 1.00 0.00 H new ATOM 693 N LYS A 45 2.832 -1.945 -6.005 1.00 0.00 N ATOM 694 CA LYS A 45 3.922 -0.943 -6.200 1.00 0.00 C ATOM 695 C LYS A 45 3.821 0.145 -5.126 1.00 0.00 C ATOM 696 O LYS A 45 4.803 0.530 -4.522 1.00 0.00 O ATOM 697 CB LYS A 45 3.786 -0.305 -7.585 1.00 0.00 C ATOM 698 CG LYS A 45 4.050 -1.361 -8.661 1.00 0.00 C ATOM 699 CD LYS A 45 4.017 -0.702 -10.041 1.00 0.00 C ATOM 700 CE LYS A 45 4.185 -1.772 -11.122 1.00 0.00 C ATOM 701 NZ LYS A 45 2.982 -2.652 -11.140 1.00 0.00 N ATOM 0 H LYS A 45 2.089 -1.922 -6.704 1.00 0.00 H new ATOM 0 HA LYS A 45 4.888 -1.441 -6.120 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.787 0.113 -7.708 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.492 0.519 -7.688 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.019 -1.832 -8.494 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.299 -2.149 -8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.074 -0.174 -10.181 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.812 0.039 -10.121 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.320 -1.302 -12.096 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.079 -2.364 -10.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.935 -3.158 -12.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.044 -3.340 -10.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.126 -2.073 -11.022 1.00 0.00 H new ATOM 715 N TYR A 46 2.640 0.643 -4.883 1.00 0.00 N ATOM 716 CA TYR A 46 2.465 1.705 -3.850 1.00 0.00 C ATOM 717 C TYR A 46 3.072 1.231 -2.526 1.00 0.00 C ATOM 718 O TYR A 46 3.530 2.021 -1.722 1.00 0.00 O ATOM 719 CB TYR A 46 0.969 1.968 -3.671 1.00 0.00 C ATOM 720 CG TYR A 46 0.733 3.000 -2.587 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.229 4.300 -2.738 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.005 2.660 -1.436 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.002 5.258 -1.742 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.221 3.618 -0.440 1.00 0.00 C ATOM 725 CZ TYR A 46 0.277 4.917 -0.594 1.00 0.00 C ATOM 726 OH TYR A 46 0.054 5.862 0.387 1.00 0.00 O ATOM 0 H TYR A 46 1.783 0.359 -5.358 1.00 0.00 H new ATOM 0 HA TYR A 46 2.966 2.621 -4.162 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.541 2.316 -4.611 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.460 1.039 -3.413 1.00 0.00 H new ATOM 0 HD1 TYR A 46 1.787 4.565 -3.624 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.381 1.658 -1.318 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.386 6.260 -1.860 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.779 3.355 0.446 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.466 5.462 1.115 1.00 0.00 H new ATOM 736 N ILE A 47 3.085 -0.054 -2.295 1.00 0.00 N ATOM 737 CA ILE A 47 3.666 -0.579 -1.026 1.00 0.00 C ATOM 738 C ILE A 47 5.194 -0.575 -1.134 1.00 0.00 C ATOM 739 O ILE A 47 5.896 -0.375 -0.161 1.00 0.00 O ATOM 740 CB ILE A 47 3.156 -2.007 -0.778 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.663 -1.958 -0.436 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.919 -2.633 0.393 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.089 -3.376 -0.439 1.00 0.00 C ATOM 0 H ILE A 47 2.718 -0.763 -2.930 1.00 0.00 H new ATOM 0 HA ILE A 47 3.363 0.052 -0.191 1.00 0.00 H new ATOM 0 HB ILE A 47 3.312 -2.607 -1.675 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.518 -1.498 0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.134 -1.339 -1.161 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.554 -3.646 0.565 1.00 0.00 H new ATOM 0 HG22 ILE A 47 4.983 -2.666 0.158 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.764 -2.034 1.290 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.027 -3.339 -0.196 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.220 -3.819 -1.426 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.610 -3.981 0.303 1.00 0.00 H new ATOM 755 N ALA A 48 5.713 -0.791 -2.311 1.00 0.00 N ATOM 756 CA ALA A 48 7.193 -0.798 -2.486 1.00 0.00 C ATOM 757 C ALA A 48 7.736 0.634 -2.418 1.00 0.00 C ATOM 758 O ALA A 48 8.799 0.880 -1.881 1.00 0.00 O ATOM 759 CB ALA A 48 7.537 -1.407 -3.846 1.00 0.00 C ATOM 0 H ALA A 48 5.175 -0.963 -3.161 1.00 0.00 H new ATOM 0 HA ALA A 48 7.646 -1.389 -1.690 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.619 -1.414 -3.978 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.159 -2.428 -3.893 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.079 -0.813 -4.637 1.00 0.00 H new ATOM 765 N GLU A 49 7.024 1.578 -2.974 1.00 0.00 N ATOM 766 CA GLU A 49 7.513 2.987 -2.957 1.00 0.00 C ATOM 767 C GLU A 49 7.516 3.538 -1.526 1.00 0.00 C ATOM 768 O GLU A 49 8.367 4.328 -1.165 1.00 0.00 O ATOM 769 CB GLU A 49 6.612 3.855 -3.841 1.00 0.00 C ATOM 770 CG GLU A 49 7.279 5.211 -4.075 1.00 0.00 C ATOM 771 CD GLU A 49 8.456 5.043 -5.036 1.00 0.00 C ATOM 772 OE1 GLU A 49 8.214 4.946 -6.227 1.00 0.00 O ATOM 773 OE2 GLU A 49 9.581 5.016 -4.564 1.00 0.00 O ATOM 0 H GLU A 49 6.127 1.435 -3.438 1.00 0.00 H new ATOM 0 HA GLU A 49 8.533 3.008 -3.342 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.432 3.357 -4.794 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.641 3.993 -3.365 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.558 5.916 -4.487 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.625 5.626 -3.128 1.00 0.00 H new ATOM 780 N LEU A 50 6.583 3.139 -0.701 1.00 0.00 N ATOM 781 CA LEU A 50 6.579 3.673 0.699 1.00 0.00 C ATOM 782 C LEU A 50 7.738 3.051 1.483 1.00 0.00 C ATOM 783 O LEU A 50 8.306 3.678 2.357 1.00 0.00 O ATOM 784 CB LEU A 50 5.247 3.378 1.424 1.00 0.00 C ATOM 785 CG LEU A 50 4.133 4.327 0.930 1.00 0.00 C ATOM 786 CD1 LEU A 50 2.785 3.917 1.564 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.465 5.792 1.307 1.00 0.00 C ATOM 0 H LEU A 50 5.837 2.481 -0.926 1.00 0.00 H new ATOM 0 HA LEU A 50 6.695 4.755 0.646 1.00 0.00 H new ATOM 0 HB2 LEU A 50 4.954 2.343 1.249 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.380 3.494 2.500 1.00 0.00 H new ATOM 0 HG LEU A 50 4.063 4.253 -0.155 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.000 4.587 1.215 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.544 2.894 1.276 1.00 0.00 H new ATOM 0 HD13 LEU A 50 2.859 3.980 2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.670 6.448 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.550 5.879 2.390 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.409 6.082 0.845 1.00 0.00 H new ATOM 799 N GLU A 51 8.106 1.834 1.185 1.00 0.00 N ATOM 800 CA GLU A 51 9.237 1.212 1.930 1.00 0.00 C ATOM 801 C GLU A 51 10.535 1.955 1.592 1.00 0.00 C ATOM 802 O GLU A 51 11.447 2.016 2.393 1.00 0.00 O ATOM 803 CB GLU A 51 9.373 -0.273 1.558 1.00 0.00 C ATOM 804 CG GLU A 51 8.294 -1.086 2.273 1.00 0.00 C ATOM 805 CD GLU A 51 8.599 -1.142 3.772 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.508 -1.864 4.145 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.918 -0.461 4.521 1.00 0.00 O ATOM 0 H GLU A 51 7.678 1.250 0.467 1.00 0.00 H new ATOM 0 HA GLU A 51 9.041 1.283 3.000 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.280 -0.397 0.479 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.361 -0.638 1.837 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.316 -0.635 2.108 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.253 -2.095 1.862 1.00 0.00 H new ATOM 814 N VAL A 52 10.632 2.520 0.414 1.00 0.00 N ATOM 815 CA VAL A 52 11.878 3.252 0.040 1.00 0.00 C ATOM 816 C VAL A 52 11.845 4.671 0.619 1.00 0.00 C ATOM 817 O VAL A 52 12.868 5.311 0.762 1.00 0.00 O ATOM 818 CB VAL A 52 11.994 3.327 -1.488 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.180 4.217 -1.871 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.216 1.922 -2.057 1.00 0.00 C ATOM 0 H VAL A 52 9.905 2.505 -0.301 1.00 0.00 H new ATOM 0 HA VAL A 52 12.738 2.719 0.445 1.00 0.00 H new ATOM 0 HB VAL A 52 11.074 3.746 -1.896 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.260 4.269 -2.957 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.027 5.219 -1.470 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.098 3.797 -1.459 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.298 1.978 -3.142 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.134 1.503 -1.645 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.374 1.284 -1.789 1.00 0.00 H new ATOM 830 N GLN A 53 10.683 5.176 0.949 1.00 0.00 N ATOM 831 CA GLN A 53 10.604 6.558 1.514 1.00 0.00 C ATOM 832 C GLN A 53 10.695 6.478 3.036 1.00 0.00 C ATOM 833 O GLN A 53 10.814 7.479 3.714 1.00 0.00 O ATOM 834 CB GLN A 53 9.276 7.209 1.107 1.00 0.00 C ATOM 835 CG GLN A 53 9.276 7.465 -0.401 1.00 0.00 C ATOM 836 CD GLN A 53 7.935 8.073 -0.815 1.00 0.00 C ATOM 837 OE1 GLN A 53 6.954 7.948 -0.110 1.00 0.00 O ATOM 838 NE2 GLN A 53 7.850 8.731 -1.939 1.00 0.00 N ATOM 0 H GLN A 53 9.789 4.694 0.852 1.00 0.00 H new ATOM 0 HA GLN A 53 11.426 7.161 1.128 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.443 6.560 1.377 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.138 8.146 1.646 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.090 8.139 -0.666 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.446 6.532 -0.939 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.673 8.837 -2.532 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.960 9.140 -2.225 1.00 0.00 H new ATOM 847 N THR A 54 10.632 5.285 3.573 1.00 0.00 N ATOM 848 CA THR A 54 10.706 5.095 5.053 1.00 0.00 C ATOM 849 C THR A 54 11.854 4.121 5.363 1.00 0.00 C ATOM 850 O THR A 54 12.358 4.070 6.468 1.00 0.00 O ATOM 851 CB THR A 54 9.336 4.557 5.535 1.00 0.00 C ATOM 852 OG1 THR A 54 8.681 5.571 6.282 1.00 0.00 O ATOM 853 CG2 THR A 54 9.479 3.305 6.415 1.00 0.00 C ATOM 0 H THR A 54 10.531 4.422 3.039 1.00 0.00 H new ATOM 0 HA THR A 54 10.911 6.029 5.576 1.00 0.00 H new ATOM 0 HB THR A 54 8.758 4.280 4.653 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.811 5.240 6.590 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.492 2.966 6.728 1.00 0.00 H new ATOM 0 HG22 THR A 54 9.971 2.515 5.847 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.076 3.545 7.295 1.00 0.00 H new