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 36 THR OG1 : rot 84:sc= 1.12 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 1.1 USER MOD Set 2.1: A 15 HIS : no HD1:sc= -0.0977 X(o=0.7,f=0.8) USER MOD Set 2.2: A 19 THR OG1 : rot 112:sc= 0.799 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 USER MOD Single : A 39 SER OG : rot -150:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.327 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -156:sc= -0.129 (180deg=-0.698) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.588 4.369 10.425 1.00 0.00 N ATOM 78 CA GLU A 5 1.101 4.233 10.622 1.00 0.00 C ATOM 79 C GLU A 5 0.395 3.924 9.286 1.00 0.00 C ATOM 80 O GLU A 5 -0.443 3.046 9.213 1.00 0.00 O ATOM 81 CB GLU A 5 0.553 5.556 11.207 1.00 0.00 C ATOM 82 CG GLU A 5 0.505 5.486 12.742 1.00 0.00 C ATOM 83 CD GLU A 5 -0.676 4.614 13.177 1.00 0.00 C ATOM 84 OE1 GLU A 5 -1.270 3.986 12.317 1.00 0.00 O ATOM 85 OE2 GLU A 5 -0.965 4.591 14.361 1.00 0.00 O ATOM 0 HA GLU A 5 0.907 3.408 11.307 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.184 6.388 10.894 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.445 5.748 10.814 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.437 5.073 13.127 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.404 6.488 13.159 1.00 0.00 H new ATOM 92 N GLU A 6 0.705 4.639 8.240 1.00 0.00 N ATOM 93 CA GLU A 6 0.019 4.379 6.936 1.00 0.00 C ATOM 94 C GLU A 6 0.490 3.039 6.369 1.00 0.00 C ATOM 95 O GLU A 6 -0.284 2.281 5.818 1.00 0.00 O ATOM 96 CB GLU A 6 0.343 5.495 5.937 1.00 0.00 C ATOM 97 CG GLU A 6 -0.376 6.790 6.333 1.00 0.00 C ATOM 98 CD GLU A 6 -1.883 6.620 6.131 1.00 0.00 C ATOM 99 OE1 GLU A 6 -2.333 6.788 5.009 1.00 0.00 O ATOM 100 OE2 GLU A 6 -2.561 6.324 7.101 1.00 0.00 O ATOM 0 H GLU A 6 1.398 5.387 8.228 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.058 4.351 7.102 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.419 5.664 5.906 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.039 5.194 4.934 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.163 7.033 7.374 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.009 7.621 5.730 1.00 0.00 H new ATOM 107 N LEU A 7 1.751 2.740 6.503 1.00 0.00 N ATOM 108 CA LEU A 7 2.273 1.447 5.978 1.00 0.00 C ATOM 109 C LEU A 7 1.385 0.311 6.494 1.00 0.00 C ATOM 110 O LEU A 7 0.878 -0.494 5.737 1.00 0.00 O ATOM 111 CB LEU A 7 3.711 1.254 6.486 1.00 0.00 C ATOM 112 CG LEU A 7 4.192 -0.186 6.251 1.00 0.00 C ATOM 113 CD1 LEU A 7 4.000 -0.566 4.783 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.676 -0.282 6.610 1.00 0.00 C ATOM 0 H LEU A 7 2.445 3.336 6.954 1.00 0.00 H new ATOM 0 HA LEU A 7 2.267 1.446 4.888 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.377 1.951 5.976 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.759 1.488 7.550 1.00 0.00 H new ATOM 0 HG LEU A 7 3.613 -0.868 6.875 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.343 -1.588 4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.944 -0.493 4.523 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.576 0.112 4.153 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.025 -1.302 6.446 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.247 0.402 5.983 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.815 -0.015 7.658 1.00 0.00 H new ATOM 126 N ALA A 8 1.203 0.241 7.785 1.00 0.00 N ATOM 127 CA ALA A 8 0.360 -0.838 8.370 1.00 0.00 C ATOM 128 C ALA A 8 -1.018 -0.844 7.704 1.00 0.00 C ATOM 129 O ALA A 8 -1.561 -1.885 7.391 1.00 0.00 O ATOM 130 CB ALA A 8 0.199 -0.593 9.872 1.00 0.00 C ATOM 0 H ALA A 8 1.605 0.889 8.462 1.00 0.00 H new ATOM 0 HA ALA A 8 0.841 -1.802 8.202 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.418 -1.381 10.305 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.179 -0.596 10.348 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.280 0.373 10.034 1.00 0.00 H new ATOM 136 N ALA A 9 -1.593 0.308 7.494 1.00 0.00 N ATOM 137 CA ALA A 9 -2.941 0.363 6.857 1.00 0.00 C ATOM 138 C ALA A 9 -2.872 -0.200 5.434 1.00 0.00 C ATOM 139 O ALA A 9 -3.805 -0.813 4.954 1.00 0.00 O ATOM 140 CB ALA A 9 -3.419 1.815 6.808 1.00 0.00 C ATOM 0 H ALA A 9 -1.189 1.213 7.735 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.639 -0.235 7.443 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.404 1.858 6.343 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.478 2.213 7.821 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.716 2.410 6.225 1.00 0.00 H new ATOM 146 N ALA A 10 -1.779 0.006 4.751 1.00 0.00 N ATOM 147 CA ALA A 10 -1.663 -0.515 3.358 1.00 0.00 C ATOM 148 C ALA A 10 -1.619 -2.046 3.378 1.00 0.00 C ATOM 149 O ALA A 10 -2.253 -2.706 2.576 1.00 0.00 O ATOM 150 CB ALA A 10 -0.382 0.023 2.718 1.00 0.00 C ATOM 0 H ALA A 10 -0.963 0.511 5.096 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.527 -0.188 2.779 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.296 -0.357 1.700 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.416 1.112 2.697 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.480 -0.302 3.300 1.00 0.00 H new ATOM 156 N ARG A 11 -0.876 -2.618 4.286 1.00 0.00 N ATOM 157 CA ARG A 11 -0.797 -4.103 4.349 1.00 0.00 C ATOM 158 C ARG A 11 -2.201 -4.670 4.557 1.00 0.00 C ATOM 159 O ARG A 11 -2.559 -5.690 4.005 1.00 0.00 O ATOM 160 CB ARG A 11 0.098 -4.524 5.516 1.00 0.00 C ATOM 161 CG ARG A 11 1.559 -4.241 5.168 1.00 0.00 C ATOM 162 CD ARG A 11 2.445 -4.571 6.370 1.00 0.00 C ATOM 163 NE ARG A 11 2.342 -6.025 6.679 1.00 0.00 N ATOM 164 CZ ARG A 11 3.221 -6.590 7.459 1.00 0.00 C ATOM 165 NH1 ARG A 11 4.191 -5.883 7.970 1.00 0.00 N ATOM 166 NH2 ARG A 11 3.130 -7.864 7.729 1.00 0.00 N ATOM 0 H ARG A 11 -0.322 -2.122 4.984 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.377 -4.485 3.418 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.184 -3.981 6.418 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.037 -5.585 5.727 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.860 -4.837 4.307 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.681 -3.194 4.890 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.480 -4.306 6.156 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.138 -3.982 7.234 1.00 0.00 H new ATOM 0 HE ARG A 11 1.584 -6.579 6.280 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.262 -4.888 7.759 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.878 -6.326 8.580 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.372 -8.417 7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.817 -8.306 8.339 1.00 0.00 H new ATOM 180 N ALA A 12 -2.998 -4.010 5.352 1.00 0.00 N ATOM 181 CA ALA A 12 -4.381 -4.503 5.601 1.00 0.00 C ATOM 182 C ALA A 12 -5.148 -4.554 4.279 1.00 0.00 C ATOM 183 O ALA A 12 -5.934 -5.450 4.042 1.00 0.00 O ATOM 184 CB ALA A 12 -5.093 -3.555 6.569 1.00 0.00 C ATOM 0 H ALA A 12 -2.750 -3.149 5.840 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.340 -5.502 6.036 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.105 -3.915 6.752 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.545 -3.518 7.511 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.136 -2.556 6.135 1.00 0.00 H new ATOM 190 N ALA A 13 -4.929 -3.599 3.415 1.00 0.00 N ATOM 191 CA ALA A 13 -5.651 -3.601 2.113 1.00 0.00 C ATOM 192 C ALA A 13 -5.320 -4.893 1.353 1.00 0.00 C ATOM 193 O ALA A 13 -6.170 -5.481 0.715 1.00 0.00 O ATOM 194 CB ALA A 13 -5.236 -2.375 1.290 1.00 0.00 C ATOM 0 H ALA A 13 -4.284 -2.821 3.555 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.726 -3.556 2.287 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.766 -2.380 0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.484 -1.467 1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.162 -2.406 1.107 1.00 0.00 H new ATOM 200 N LEU A 14 -4.095 -5.345 1.427 1.00 0.00 N ATOM 201 CA LEU A 14 -3.724 -6.606 0.717 1.00 0.00 C ATOM 202 C LEU A 14 -4.508 -7.771 1.335 1.00 0.00 C ATOM 203 O LEU A 14 -4.881 -8.710 0.660 1.00 0.00 O ATOM 204 CB LEU A 14 -2.203 -6.843 0.853 1.00 0.00 C ATOM 205 CG LEU A 14 -1.817 -8.277 0.445 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.219 -8.539 -1.007 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.301 -8.442 0.579 1.00 0.00 C ATOM 0 H LEU A 14 -3.339 -4.898 1.946 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.971 -6.531 -0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.665 -6.129 0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.896 -6.661 1.883 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.334 -8.985 1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.941 -9.556 -1.284 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.297 -8.416 -1.114 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.706 -7.832 -1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.018 -9.455 0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.202 -7.727 -0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.005 -8.262 1.613 1.00 0.00 H new ATOM 219 N HIS A 15 -4.753 -7.718 2.617 1.00 0.00 N ATOM 220 CA HIS A 15 -5.501 -8.819 3.283 1.00 0.00 C ATOM 221 C HIS A 15 -6.985 -8.726 2.971 1.00 0.00 C ATOM 222 O HIS A 15 -7.645 -9.723 2.771 1.00 0.00 O ATOM 223 CB HIS A 15 -5.293 -8.727 4.796 1.00 0.00 C ATOM 224 CG HIS A 15 -5.927 -9.916 5.464 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.210 -11.064 5.765 1.00 0.00 N ATOM 226 CD2 HIS A 15 -7.210 -10.151 5.894 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.058 -11.930 6.350 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.290 -11.423 6.453 1.00 0.00 N ATOM 0 H HIS A 15 -4.466 -6.957 3.232 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.126 -9.773 2.911 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.228 -8.693 5.026 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.731 -7.805 5.178 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.032 -9.455 5.811 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.777 -12.914 6.694 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.113 -11.872 6.855 1.00 0.00 H new ATOM 236 N ASP A 16 -7.534 -7.551 2.959 1.00 0.00 N ATOM 237 CA ASP A 16 -8.991 -7.434 2.699 1.00 0.00 C ATOM 238 C ASP A 16 -9.315 -7.611 1.209 1.00 0.00 C ATOM 239 O ASP A 16 -10.379 -8.083 0.859 1.00 0.00 O ATOM 240 CB ASP A 16 -9.483 -6.066 3.172 1.00 0.00 C ATOM 241 CG ASP A 16 -11.012 -6.035 3.151 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.610 -7.037 3.508 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.560 -5.009 2.781 1.00 0.00 O ATOM 0 H ASP A 16 -7.043 -6.671 3.117 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.498 -8.227 3.249 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.119 -5.866 4.180 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.084 -5.282 2.528 1.00 0.00 H new ATOM 248 N LEU A 17 -8.434 -7.228 0.324 1.00 0.00 N ATOM 249 CA LEU A 17 -8.751 -7.378 -1.132 1.00 0.00 C ATOM 250 C LEU A 17 -8.588 -8.836 -1.580 1.00 0.00 C ATOM 251 O LEU A 17 -9.234 -9.268 -2.514 1.00 0.00 O ATOM 252 CB LEU A 17 -7.830 -6.489 -1.990 1.00 0.00 C ATOM 253 CG LEU A 17 -8.193 -5.005 -1.827 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.181 -4.164 -2.612 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.614 -4.729 -2.364 1.00 0.00 C ATOM 0 H LEU A 17 -7.522 -6.824 0.538 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.787 -7.069 -1.272 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.791 -6.647 -1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.915 -6.775 -3.038 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.167 -4.744 -0.769 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.426 -3.107 -2.506 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.179 -4.345 -2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.217 -4.441 -3.666 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.851 -3.673 -2.239 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.660 -4.989 -3.422 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.335 -5.331 -1.811 1.00 0.00 H new ATOM 267 N MET A 18 -7.728 -9.596 -0.944 1.00 0.00 N ATOM 268 CA MET A 18 -7.526 -11.022 -1.364 1.00 0.00 C ATOM 269 C MET A 18 -8.246 -11.971 -0.402 1.00 0.00 C ATOM 270 O MET A 18 -8.194 -13.174 -0.564 1.00 0.00 O ATOM 271 CB MET A 18 -6.021 -11.324 -1.384 1.00 0.00 C ATOM 272 CG MET A 18 -5.779 -12.828 -1.564 1.00 0.00 C ATOM 273 SD MET A 18 -4.128 -13.090 -2.258 1.00 0.00 S ATOM 274 CE MET A 18 -4.590 -12.946 -4.002 1.00 0.00 C ATOM 0 H MET A 18 -7.158 -9.293 -0.154 1.00 0.00 H new ATOM 0 HA MET A 18 -7.944 -11.171 -2.360 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.544 -10.773 -2.195 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.563 -10.984 -0.455 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.868 -13.340 -0.606 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.535 -13.253 -2.224 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.705 -13.077 -4.625 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.324 -13.713 -4.248 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.019 -11.961 -4.185 1.00 0.00 H new ATOM 284 N THR A 19 -8.920 -11.450 0.593 1.00 0.00 N ATOM 285 CA THR A 19 -9.644 -12.338 1.560 1.00 0.00 C ATOM 286 C THR A 19 -11.146 -12.342 1.252 1.00 0.00 C ATOM 287 O THR A 19 -11.848 -13.275 1.589 1.00 0.00 O ATOM 288 CB THR A 19 -9.422 -11.827 2.985 1.00 0.00 C ATOM 289 OG1 THR A 19 -8.049 -11.963 3.325 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.268 -12.646 3.956 1.00 0.00 C ATOM 0 H THR A 19 -9.001 -10.450 0.779 1.00 0.00 H new ATOM 0 HA THR A 19 -9.258 -13.353 1.466 1.00 0.00 H new ATOM 0 HB THR A 19 -9.712 -10.778 3.046 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.644 -11.075 3.412 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.111 -12.283 4.972 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.321 -12.546 3.694 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.977 -13.695 3.897 1.00 0.00 H new ATOM 298 N GLY A 20 -11.653 -11.319 0.618 1.00 0.00 N ATOM 299 CA GLY A 20 -13.112 -11.299 0.308 1.00 0.00 C ATOM 300 C GLY A 20 -13.519 -9.933 -0.250 1.00 0.00 C ATOM 301 O GLY A 20 -13.680 -9.763 -1.442 1.00 0.00 O ATOM 0 H GLY A 20 -11.126 -10.504 0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.347 -12.080 -0.415 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.685 -11.516 1.209 1.00 0.00 H new ATOM 305 N LYS A 21 -13.698 -8.958 0.604 1.00 0.00 N ATOM 306 CA LYS A 21 -14.105 -7.605 0.122 1.00 0.00 C ATOM 307 C LYS A 21 -13.246 -7.207 -1.081 1.00 0.00 C ATOM 308 O LYS A 21 -12.077 -6.907 -0.948 1.00 0.00 O ATOM 309 CB LYS A 21 -13.921 -6.581 1.247 1.00 0.00 C ATOM 310 CG LYS A 21 -14.428 -7.172 2.563 1.00 0.00 C ATOM 311 CD LYS A 21 -14.577 -6.057 3.600 1.00 0.00 C ATOM 312 CE LYS A 21 -15.179 -6.629 4.883 1.00 0.00 C ATOM 313 NZ LYS A 21 -15.334 -5.539 5.889 1.00 0.00 N ATOM 0 H LYS A 21 -13.580 -9.041 1.614 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.153 -7.629 -0.176 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.869 -6.311 1.339 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.466 -5.666 1.013 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.386 -7.667 2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.733 -7.929 2.925 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.606 -5.609 3.810 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.215 -5.265 3.208 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.147 -7.084 4.672 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.537 -7.416 5.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.744 -5.928 6.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.403 -5.125 6.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.963 -4.803 5.509 1.00 0.00 H new ATOM 327 N ARG A 22 -13.816 -7.215 -2.252 1.00 0.00 N ATOM 328 CA ARG A 22 -13.034 -6.853 -3.468 1.00 0.00 C ATOM 329 C ARG A 22 -12.754 -5.345 -3.484 1.00 0.00 C ATOM 330 O ARG A 22 -11.928 -4.872 -4.239 1.00 0.00 O ATOM 331 CB ARG A 22 -13.838 -7.230 -4.721 1.00 0.00 C ATOM 332 CG ARG A 22 -14.194 -8.729 -4.701 1.00 0.00 C ATOM 333 CD ARG A 22 -13.049 -9.557 -5.300 1.00 0.00 C ATOM 334 NE ARG A 22 -13.128 -9.508 -6.788 1.00 0.00 N ATOM 335 CZ ARG A 22 -12.111 -9.896 -7.507 1.00 0.00 C ATOM 336 NH1 ARG A 22 -11.028 -10.334 -6.925 1.00 0.00 N ATOM 337 NH2 ARG A 22 -12.178 -9.848 -8.810 1.00 0.00 N ATOM 0 H ARG A 22 -14.792 -7.457 -2.421 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.088 -7.394 -3.457 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.749 -6.634 -4.769 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.259 -6.999 -5.615 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.387 -9.050 -3.677 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.110 -8.900 -5.267 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.089 -9.167 -4.963 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -13.113 -10.589 -4.955 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.976 -9.171 -7.243 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.976 -10.373 -5.907 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.233 -10.637 -7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.025 -9.507 -9.265 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.383 -10.151 -9.373 1.00 0.00 H new ATOM 351 N VAL A 23 -13.448 -4.585 -2.669 1.00 0.00 N ATOM 352 CA VAL A 23 -13.242 -3.097 -2.644 1.00 0.00 C ATOM 353 C VAL A 23 -12.546 -2.671 -1.345 1.00 0.00 C ATOM 354 O VAL A 23 -12.719 -3.273 -0.305 1.00 0.00 O ATOM 355 CB VAL A 23 -14.610 -2.413 -2.730 1.00 0.00 C ATOM 356 CG1 VAL A 23 -14.427 -0.895 -2.797 1.00 0.00 C ATOM 357 CG2 VAL A 23 -15.338 -2.891 -3.989 1.00 0.00 C ATOM 0 H VAL A 23 -14.152 -4.931 -2.017 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.614 -2.807 -3.487 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.196 -2.667 -1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -15.403 -0.413 -2.858 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -13.908 -0.551 -1.902 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -13.840 -0.638 -3.678 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -16.312 -2.406 -4.053 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.748 -2.637 -4.869 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -15.473 -3.972 -3.943 1.00 0.00 H new ATOM 367 N ALA A 24 -11.767 -1.618 -1.407 1.00 0.00 N ATOM 368 CA ALA A 24 -11.059 -1.115 -0.189 1.00 0.00 C ATOM 369 C ALA A 24 -10.841 0.395 -0.335 1.00 0.00 C ATOM 370 O ALA A 24 -10.755 0.909 -1.433 1.00 0.00 O ATOM 371 CB ALA A 24 -9.702 -1.815 -0.045 1.00 0.00 C ATOM 0 H ALA A 24 -11.590 -1.082 -2.256 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.660 -1.324 0.696 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.193 -1.443 0.844 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.855 -2.890 0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.092 -1.610 -0.925 1.00 0.00 H new ATOM 377 N THR A 25 -10.763 1.110 0.762 1.00 0.00 N ATOM 378 CA THR A 25 -10.562 2.596 0.700 1.00 0.00 C ATOM 379 C THR A 25 -9.335 2.989 1.533 1.00 0.00 C ATOM 380 O THR A 25 -8.967 2.309 2.470 1.00 0.00 O ATOM 381 CB THR A 25 -11.797 3.291 1.284 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.165 2.653 2.499 1.00 0.00 O ATOM 383 CG2 THR A 25 -12.958 3.206 0.292 1.00 0.00 C ATOM 0 H THR A 25 -10.830 0.727 1.705 1.00 0.00 H new ATOM 0 HA THR A 25 -10.412 2.897 -0.337 1.00 0.00 H new ATOM 0 HB THR A 25 -11.565 4.339 1.475 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.954 3.097 2.876 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.833 3.702 0.713 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.677 3.696 -0.640 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.193 2.160 0.096 1.00 0.00 H new ATOM 391 N VAL A 26 -8.711 4.098 1.212 1.00 0.00 N ATOM 392 CA VAL A 26 -7.520 4.558 1.998 1.00 0.00 C ATOM 393 C VAL A 26 -7.582 6.080 2.139 1.00 0.00 C ATOM 394 O VAL A 26 -7.849 6.792 1.192 1.00 0.00 O ATOM 395 CB VAL A 26 -6.220 4.160 1.276 1.00 0.00 C ATOM 396 CG1 VAL A 26 -5.050 4.190 2.265 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.368 2.749 0.703 1.00 0.00 C ATOM 0 H VAL A 26 -8.976 4.706 0.437 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.530 4.089 2.982 1.00 0.00 H new ATOM 0 HB VAL A 26 -6.026 4.864 0.467 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.131 3.908 1.751 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.944 5.195 2.672 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.242 3.488 3.077 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.448 2.466 0.191 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.564 2.046 1.513 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.197 2.729 -0.004 1.00 0.00 H new ATOM 529 N GLU A 34 -10.399 4.283 -4.366 1.00 0.00 N ATOM 530 CA GLU A 34 -10.853 2.857 -4.335 1.00 0.00 C ATOM 531 C GLU A 34 -9.911 1.971 -5.165 1.00 0.00 C ATOM 532 O GLU A 34 -9.367 2.384 -6.170 1.00 0.00 O ATOM 533 CB GLU A 34 -12.272 2.770 -4.917 1.00 0.00 C ATOM 534 CG GLU A 34 -13.091 3.988 -4.472 1.00 0.00 C ATOM 535 CD GLU A 34 -12.717 5.204 -5.324 1.00 0.00 C ATOM 536 OE1 GLU A 34 -12.879 5.130 -6.530 1.00 0.00 O ATOM 537 OE2 GLU A 34 -12.273 6.187 -4.754 1.00 0.00 O ATOM 0 HA GLU A 34 -10.845 2.506 -3.303 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.227 2.728 -6.005 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.757 1.853 -4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.156 3.777 -4.570 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.904 4.199 -3.419 1.00 0.00 H new ATOM 544 N PHE A 35 -9.741 0.746 -4.745 1.00 0.00 N ATOM 545 CA PHE A 35 -8.865 -0.220 -5.480 1.00 0.00 C ATOM 546 C PHE A 35 -9.619 -1.546 -5.587 1.00 0.00 C ATOM 547 O PHE A 35 -10.216 -2.003 -4.632 1.00 0.00 O ATOM 548 CB PHE A 35 -7.575 -0.438 -4.684 1.00 0.00 C ATOM 549 CG PHE A 35 -6.598 0.692 -4.933 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.063 0.882 -6.212 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.203 1.529 -3.881 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.140 1.909 -6.443 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.276 2.554 -4.110 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.746 2.744 -5.391 1.00 0.00 C ATOM 0 H PHE A 35 -10.180 0.364 -3.907 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.617 0.163 -6.470 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.804 -0.500 -3.620 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.122 -1.387 -4.969 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.363 0.235 -7.023 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.614 1.384 -2.893 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.732 2.057 -7.432 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.970 3.197 -3.298 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.033 3.535 -5.568 1.00 0.00 H new ATOM 564 N THR A 36 -9.596 -2.167 -6.739 1.00 0.00 N ATOM 565 CA THR A 36 -10.310 -3.472 -6.921 1.00 0.00 C ATOM 566 C THR A 36 -9.296 -4.557 -7.271 1.00 0.00 C ATOM 567 O THR A 36 -8.243 -4.287 -7.811 1.00 0.00 O ATOM 568 CB THR A 36 -11.327 -3.336 -8.060 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.734 -2.624 -9.138 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.557 -2.577 -7.559 1.00 0.00 C ATOM 0 H THR A 36 -9.110 -1.825 -7.568 1.00 0.00 H new ATOM 0 HA THR A 36 -10.827 -3.741 -6.000 1.00 0.00 H new ATOM 0 HB THR A 36 -11.629 -4.327 -8.400 1.00 0.00 H new ATOM 0 HG1 THR A 36 -10.214 -3.243 -9.692 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.280 -2.480 -8.369 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.010 -3.124 -6.732 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.259 -1.585 -7.219 1.00 0.00 H new ATOM 578 N ALA A 37 -9.604 -5.784 -6.958 1.00 0.00 N ATOM 579 CA ALA A 37 -8.656 -6.893 -7.265 1.00 0.00 C ATOM 580 C ALA A 37 -8.102 -6.753 -8.690 1.00 0.00 C ATOM 581 O ALA A 37 -7.100 -7.352 -9.027 1.00 0.00 O ATOM 582 CB ALA A 37 -9.385 -8.231 -7.133 1.00 0.00 C ATOM 0 H ALA A 37 -10.471 -6.068 -6.503 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.825 -6.849 -6.562 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.695 -9.045 -7.357 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.760 -8.342 -6.116 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.220 -8.261 -7.833 1.00 0.00 H new ATOM 588 N THR A 38 -8.738 -5.984 -9.536 1.00 0.00 N ATOM 589 CA THR A 38 -8.231 -5.841 -10.928 1.00 0.00 C ATOM 590 C THR A 38 -6.901 -5.076 -10.929 1.00 0.00 C ATOM 591 O THR A 38 -6.116 -5.208 -11.848 1.00 0.00 O ATOM 592 CB THR A 38 -9.265 -5.079 -11.771 1.00 0.00 C ATOM 593 OG1 THR A 38 -9.816 -4.023 -10.998 1.00 0.00 O ATOM 594 CG2 THR A 38 -10.385 -6.030 -12.209 1.00 0.00 C ATOM 0 H THR A 38 -9.582 -5.453 -9.322 1.00 0.00 H new ATOM 0 HA THR A 38 -8.069 -6.831 -11.353 1.00 0.00 H new ATOM 0 HB THR A 38 -8.777 -4.671 -12.656 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.475 -3.535 -11.534 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.114 -5.483 -12.806 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.963 -6.840 -12.804 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.875 -6.445 -11.328 1.00 0.00 H new ATOM 602 N SER A 39 -6.637 -4.276 -9.917 1.00 0.00 N ATOM 603 CA SER A 39 -5.350 -3.502 -9.880 1.00 0.00 C ATOM 604 C SER A 39 -4.463 -4.005 -8.734 1.00 0.00 C ATOM 605 O SER A 39 -3.520 -3.351 -8.340 1.00 0.00 O ATOM 606 CB SER A 39 -5.661 -2.021 -9.672 1.00 0.00 C ATOM 607 OG SER A 39 -6.312 -1.846 -8.421 1.00 0.00 O ATOM 0 H SER A 39 -7.254 -4.127 -9.119 1.00 0.00 H new ATOM 0 HA SER A 39 -4.821 -3.641 -10.823 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.741 -1.438 -9.700 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.296 -1.655 -10.479 1.00 0.00 H new ATOM 0 HG SER A 39 -6.914 -1.074 -8.471 1.00 0.00 H new ATOM 613 N VAL A 40 -4.745 -5.161 -8.201 1.00 0.00 N ATOM 614 CA VAL A 40 -3.902 -5.694 -7.088 1.00 0.00 C ATOM 615 C VAL A 40 -2.421 -5.612 -7.486 1.00 0.00 C ATOM 616 O VAL A 40 -1.535 -5.794 -6.669 1.00 0.00 O ATOM 617 CB VAL A 40 -4.311 -7.154 -6.790 1.00 0.00 C ATOM 618 CG1 VAL A 40 -3.955 -8.064 -7.969 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.595 -7.663 -5.531 1.00 0.00 C ATOM 0 H VAL A 40 -5.520 -5.760 -8.485 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.053 -5.100 -6.187 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.389 -7.175 -6.630 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.251 -9.088 -7.740 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.481 -7.725 -8.862 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.880 -8.027 -8.145 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.893 -8.693 -5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.517 -7.620 -5.683 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.866 -7.038 -4.680 1.00 0.00 H new ATOM 629 N SER A 41 -2.141 -5.338 -8.736 1.00 0.00 N ATOM 630 CA SER A 41 -0.719 -5.253 -9.185 1.00 0.00 C ATOM 631 C SER A 41 -0.152 -3.854 -8.920 1.00 0.00 C ATOM 632 O SER A 41 0.892 -3.706 -8.311 1.00 0.00 O ATOM 633 CB SER A 41 -0.647 -5.549 -10.682 1.00 0.00 C ATOM 634 OG SER A 41 -1.367 -4.550 -11.392 1.00 0.00 O ATOM 0 H SER A 41 -2.836 -5.170 -9.464 1.00 0.00 H new ATOM 0 HA SER A 41 -0.130 -5.982 -8.628 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.392 -5.568 -11.011 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.066 -6.533 -10.891 1.00 0.00 H new ATOM 0 HG SER A 41 -1.322 -4.735 -12.353 1.00 0.00 H new ATOM 640 N ASP A 42 -0.813 -2.823 -9.378 1.00 0.00 N ATOM 641 CA ASP A 42 -0.275 -1.452 -9.150 1.00 0.00 C ATOM 642 C ASP A 42 -0.192 -1.174 -7.648 1.00 0.00 C ATOM 643 O ASP A 42 0.619 -0.385 -7.204 1.00 0.00 O ATOM 644 CB ASP A 42 -1.163 -0.407 -9.838 1.00 0.00 C ATOM 645 CG ASP A 42 -2.497 -0.269 -9.100 1.00 0.00 C ATOM 646 OD1 ASP A 42 -2.792 -1.123 -8.284 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.201 0.690 -9.367 1.00 0.00 O ATOM 0 H ASP A 42 -1.692 -2.870 -9.894 1.00 0.00 H new ATOM 0 HA ASP A 42 0.725 -1.388 -9.580 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.652 0.555 -9.861 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.342 -0.697 -10.873 1.00 0.00 H new ATOM 652 N LEU A 43 -1.001 -1.825 -6.854 1.00 0.00 N ATOM 653 CA LEU A 43 -0.921 -1.590 -5.388 1.00 0.00 C ATOM 654 C LEU A 43 0.340 -2.283 -4.867 1.00 0.00 C ATOM 655 O LEU A 43 1.050 -1.757 -4.032 1.00 0.00 O ATOM 656 CB LEU A 43 -2.161 -2.171 -4.696 1.00 0.00 C ATOM 657 CG LEU A 43 -2.126 -1.869 -3.177 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.750 -0.497 -2.894 1.00 0.00 C ATOM 659 CD2 LEU A 43 -2.912 -2.947 -2.418 1.00 0.00 C ATOM 0 H LEU A 43 -1.704 -2.500 -7.155 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.880 -0.521 -5.178 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.063 -1.746 -5.137 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.204 -3.248 -4.858 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.088 -1.866 -2.845 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.719 -0.297 -1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.190 0.274 -3.423 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.785 -0.491 -3.234 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.886 -2.732 -1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.946 -2.953 -2.762 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.463 -3.923 -2.603 1.00 0.00 H new ATOM 671 N LYS A 44 0.626 -3.459 -5.359 1.00 0.00 N ATOM 672 CA LYS A 44 1.844 -4.180 -4.896 1.00 0.00 C ATOM 673 C LYS A 44 3.055 -3.241 -5.017 1.00 0.00 C ATOM 674 O LYS A 44 3.957 -3.265 -4.203 1.00 0.00 O ATOM 675 CB LYS A 44 2.041 -5.442 -5.775 1.00 0.00 C ATOM 676 CG LYS A 44 2.139 -6.706 -4.905 1.00 0.00 C ATOM 677 CD LYS A 44 2.509 -7.903 -5.786 1.00 0.00 C ATOM 678 CE LYS A 44 2.201 -9.205 -5.043 1.00 0.00 C ATOM 679 NZ LYS A 44 2.694 -10.362 -5.843 1.00 0.00 N ATOM 0 H LYS A 44 0.070 -3.949 -6.059 1.00 0.00 H new ATOM 0 HA LYS A 44 1.738 -4.486 -3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.208 -5.539 -6.472 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.946 -5.336 -6.373 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.889 -6.568 -4.127 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.189 -6.890 -4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.950 -7.865 -6.721 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.567 -7.863 -6.046 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.677 -9.198 -4.062 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.128 -9.296 -4.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.485 -11.247 -5.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.220 -10.371 -6.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.721 -10.276 -5.981 1.00 0.00 H new ATOM 693 N LYS A 45 3.081 -2.418 -6.031 1.00 0.00 N ATOM 694 CA LYS A 45 4.234 -1.485 -6.204 1.00 0.00 C ATOM 695 C LYS A 45 4.154 -0.360 -5.167 1.00 0.00 C ATOM 696 O LYS A 45 5.133 -0.015 -4.537 1.00 0.00 O ATOM 697 CB LYS A 45 4.194 -0.882 -7.611 1.00 0.00 C ATOM 698 CG LYS A 45 4.450 -1.980 -8.646 1.00 0.00 C ATOM 699 CD LYS A 45 4.523 -1.356 -10.042 1.00 0.00 C ATOM 700 CE LYS A 45 4.882 -2.435 -11.065 1.00 0.00 C ATOM 701 NZ LYS A 45 6.237 -2.977 -10.761 1.00 0.00 N ATOM 0 H LYS A 45 2.356 -2.351 -6.746 1.00 0.00 H new ATOM 0 HA LYS A 45 5.165 -2.036 -6.066 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.225 -0.417 -7.791 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.946 -0.098 -7.704 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.381 -2.499 -8.419 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.653 -2.723 -8.609 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.567 -0.900 -10.299 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.269 -0.562 -10.058 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.144 -3.236 -11.038 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.863 -2.017 -12.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.651 -3.381 -11.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.847 -2.211 -10.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.160 -3.718 -10.035 1.00 0.00 H new ATOM 715 N TYR A 46 2.998 0.213 -4.988 1.00 0.00 N ATOM 716 CA TYR A 46 2.844 1.318 -3.995 1.00 0.00 C ATOM 717 C TYR A 46 3.399 0.865 -2.639 1.00 0.00 C ATOM 718 O TYR A 46 3.889 1.660 -1.859 1.00 0.00 O ATOM 719 CB TYR A 46 1.353 1.649 -3.875 1.00 0.00 C ATOM 720 CG TYR A 46 1.104 2.776 -2.887 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.694 4.034 -3.082 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.254 2.570 -1.787 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.444 5.073 -2.176 1.00 0.00 C ATOM 724 CE2 TYR A 46 0.002 3.612 -0.886 1.00 0.00 C ATOM 725 CZ TYR A 46 0.598 4.863 -1.081 1.00 0.00 C ATOM 726 OH TYR A 46 0.350 5.891 -0.194 1.00 0.00 O ATOM 0 H TYR A 46 2.145 -0.037 -5.489 1.00 0.00 H new ATOM 0 HA TYR A 46 3.393 2.203 -4.317 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.963 1.930 -4.853 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.808 0.760 -3.558 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.341 4.201 -3.931 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.206 1.605 -1.636 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.905 6.038 -2.323 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.652 3.450 -0.042 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.259 5.578 0.508 1.00 0.00 H new ATOM 736 N ILE A 47 3.336 -0.410 -2.358 1.00 0.00 N ATOM 737 CA ILE A 47 3.867 -0.914 -1.058 1.00 0.00 C ATOM 738 C ILE A 47 5.395 -0.985 -1.132 1.00 0.00 C ATOM 739 O ILE A 47 6.087 -0.741 -0.161 1.00 0.00 O ATOM 740 CB ILE A 47 3.290 -2.307 -0.768 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.792 -2.184 -0.463 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.998 -2.918 0.446 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.158 -3.576 -0.452 1.00 0.00 C ATOM 0 H ILE A 47 2.941 -1.123 -2.971 1.00 0.00 H new ATOM 0 HA ILE A 47 3.575 -0.237 -0.255 1.00 0.00 H new ATOM 0 HB ILE A 47 3.441 -2.946 -1.638 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.645 -1.698 0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.308 -1.558 -1.212 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.586 -3.906 0.648 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.065 -3.005 0.239 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.848 -2.277 1.315 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.093 -3.489 -0.235 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.293 -4.045 -1.427 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.635 -4.187 0.314 1.00 0.00 H new ATOM 755 N ALA A 48 5.928 -1.317 -2.276 1.00 0.00 N ATOM 756 CA ALA A 48 7.409 -1.405 -2.410 1.00 0.00 C ATOM 757 C ALA A 48 8.019 0.002 -2.423 1.00 0.00 C ATOM 758 O ALA A 48 9.039 0.254 -1.808 1.00 0.00 O ATOM 759 CB ALA A 48 7.756 -2.118 -3.719 1.00 0.00 C ATOM 0 H ALA A 48 5.402 -1.531 -3.123 1.00 0.00 H new ATOM 0 HA ALA A 48 7.813 -1.963 -1.565 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.839 -2.185 -3.821 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.330 -3.121 -3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.346 -1.557 -4.559 1.00 0.00 H new ATOM 765 N GLU A 49 7.412 0.917 -3.129 1.00 0.00 N ATOM 766 CA GLU A 49 7.966 2.299 -3.195 1.00 0.00 C ATOM 767 C GLU A 49 8.002 2.927 -1.799 1.00 0.00 C ATOM 768 O GLU A 49 8.903 3.678 -1.478 1.00 0.00 O ATOM 769 CB GLU A 49 7.104 3.156 -4.126 1.00 0.00 C ATOM 770 CG GLU A 49 7.154 2.580 -5.541 1.00 0.00 C ATOM 771 CD GLU A 49 6.281 3.425 -6.470 1.00 0.00 C ATOM 772 OE1 GLU A 49 5.228 3.858 -6.029 1.00 0.00 O ATOM 773 OE2 GLU A 49 6.680 3.626 -7.605 1.00 0.00 O ATOM 0 H GLU A 49 6.556 0.767 -3.663 1.00 0.00 H new ATOM 0 HA GLU A 49 8.983 2.251 -3.583 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.075 3.179 -3.767 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.464 4.185 -4.128 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.182 2.567 -5.903 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.805 1.547 -5.537 1.00 0.00 H new ATOM 780 N LEU A 50 7.044 2.638 -0.954 1.00 0.00 N ATOM 781 CA LEU A 50 7.083 3.251 0.412 1.00 0.00 C ATOM 782 C LEU A 50 8.211 2.605 1.220 1.00 0.00 C ATOM 783 O LEU A 50 8.829 3.244 2.048 1.00 0.00 O ATOM 784 CB LEU A 50 5.744 3.082 1.163 1.00 0.00 C ATOM 785 CG LEU A 50 4.675 4.042 0.600 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.330 3.779 1.305 1.00 0.00 C ATOM 787 CD2 LEU A 50 5.098 5.515 0.827 1.00 0.00 C ATOM 0 H LEU A 50 6.254 2.020 -1.142 1.00 0.00 H new ATOM 0 HA LEU A 50 7.260 4.320 0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.398 2.052 1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.891 3.277 2.225 1.00 0.00 H new ATOM 0 HG LEU A 50 4.572 3.867 -0.471 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.573 4.456 0.909 1.00 0.00 H new ATOM 0 HD12 LEU A 50 3.022 2.748 1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.442 3.947 2.376 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.333 6.179 0.424 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.213 5.700 1.895 1.00 0.00 H new ATOM 0 HD23 LEU A 50 6.045 5.704 0.322 1.00 0.00 H new ATOM 799 N GLU A 51 8.503 1.352 0.985 1.00 0.00 N ATOM 800 CA GLU A 51 9.609 0.710 1.751 1.00 0.00 C ATOM 801 C GLU A 51 10.920 1.443 1.441 1.00 0.00 C ATOM 802 O GLU A 51 11.811 1.510 2.264 1.00 0.00 O ATOM 803 CB GLU A 51 9.735 -0.773 1.370 1.00 0.00 C ATOM 804 CG GLU A 51 8.572 -1.558 1.975 1.00 0.00 C ATOM 805 CD GLU A 51 8.524 -2.957 1.360 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.581 -3.534 1.166 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.431 -3.428 1.093 1.00 0.00 O ATOM 0 H GLU A 51 8.031 0.754 0.306 1.00 0.00 H new ATOM 0 HA GLU A 51 9.393 0.773 2.818 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.735 -0.882 0.285 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.683 -1.172 1.730 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.691 -1.629 3.056 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.633 -1.036 1.791 1.00 0.00 H new ATOM 814 N VAL A 52 11.046 2.002 0.259 1.00 0.00 N ATOM 815 CA VAL A 52 12.299 2.735 -0.092 1.00 0.00 C ATOM 816 C VAL A 52 12.233 4.167 0.454 1.00 0.00 C ATOM 817 O VAL A 52 13.242 4.823 0.615 1.00 0.00 O ATOM 818 CB VAL A 52 12.461 2.784 -1.617 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.654 3.674 -1.979 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.702 1.372 -2.159 1.00 0.00 C ATOM 0 H VAL A 52 10.336 1.981 -0.473 1.00 0.00 H new ATOM 0 HA VAL A 52 13.149 2.215 0.349 1.00 0.00 H new ATOM 0 HB VAL A 52 11.552 3.192 -2.059 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.767 3.707 -3.063 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.484 4.682 -1.601 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.561 3.267 -1.532 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.816 1.413 -3.242 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.608 0.961 -1.714 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.853 0.736 -1.907 1.00 0.00 H new ATOM 830 N GLN A 53 11.053 4.661 0.731 1.00 0.00 N ATOM 831 CA GLN A 53 10.926 6.056 1.255 1.00 0.00 C ATOM 832 C GLN A 53 10.946 6.025 2.782 1.00 0.00 C ATOM 833 O GLN A 53 10.991 7.052 3.430 1.00 0.00 O ATOM 834 CB GLN A 53 9.607 6.669 0.770 1.00 0.00 C ATOM 835 CG GLN A 53 9.661 6.865 -0.746 1.00 0.00 C ATOM 836 CD GLN A 53 8.335 7.449 -1.234 1.00 0.00 C ATOM 837 OE1 GLN A 53 7.728 8.351 -0.510 1.00 0.00 O flip ATOM 838 NE2 GLN A 53 7.844 7.083 -2.283 1.00 0.00 N flip ATOM 0 H GLN A 53 10.172 4.159 0.617 1.00 0.00 H new ATOM 0 HA GLN A 53 11.758 6.660 0.892 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.773 6.019 1.034 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.434 7.625 1.265 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.482 7.532 -1.008 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.854 5.913 -1.240 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.317 6.379 -2.849 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.959 7.480 -2.598 1.00 0.00 H new ATOM 847 N THR A 54 10.902 4.849 3.357 1.00 0.00 N ATOM 848 CA THR A 54 10.905 4.718 4.848 1.00 0.00 C ATOM 849 C THR A 54 12.099 3.844 5.266 1.00 0.00 C ATOM 850 O THR A 54 12.494 3.828 6.415 1.00 0.00 O ATOM 851 CB THR A 54 9.547 4.102 5.274 1.00 0.00 C ATOM 852 OG1 THR A 54 8.793 5.087 5.966 1.00 0.00 O ATOM 853 CG2 THR A 54 9.723 2.880 6.189 1.00 0.00 C ATOM 0 H THR A 54 10.864 3.964 2.852 1.00 0.00 H new ATOM 0 HA THR A 54 11.016 5.683 5.342 1.00 0.00 H new ATOM 0 HB THR A 54 9.034 3.772 4.371 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.931 4.708 6.238 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.744 2.484 6.460 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.292 2.112 5.665 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.258 3.175 7.092 1.00 0.00 H new