USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 491 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 34 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 49 LYS NZ :NH3+ -162:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -1.3! C(o=-1.3!,f=-5.9!) USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= -0.103 (180deg=-0.828) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= -1.03 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 57:sc= -0.953! USER MOD Single : A 31 GLN : amide:sc= -0.609 K(o=-0.61,f=-4.6!) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.1 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -3.06! K(o=-3.1!,f=-2.5) USER MOD Single : A 46 HIS : no HD1:sc= -1.31 X(o=-1.3,f=-1.8) USER MOD Single : A 52 GLN : amide:sc= -3.13 K(o=-3.1,f=-0.51) USER MOD Single : A 56 ASN : amide:sc= 0 X(o=0,f=-0.092) USER MOD Single : A 60 THR OG1 : rot 150:sc= -0.347 USER MOD Single : A 61 LYS NZ :NH3+ 149:sc= -0.261 (180deg=-1.44!) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.284 2.686 -0.306 1.00 0.00 N ATOM 111 CA ASP A 8 8.812 2.565 -0.451 1.00 0.00 C ATOM 112 C ASP A 8 8.310 3.462 -1.584 1.00 0.00 C ATOM 113 O ASP A 8 8.890 4.481 -1.893 1.00 0.00 O ATOM 114 CB ASP A 8 8.138 3.010 0.844 1.00 0.00 C ATOM 115 CG ASP A 8 8.788 2.304 2.027 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.008 2.220 2.044 1.00 0.00 O ATOM 117 OD2 ASP A 8 8.065 1.861 2.898 1.00 0.00 O ATOM 0 HA ASP A 8 8.571 1.525 -0.674 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.226 4.090 0.959 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.073 2.779 0.810 1.00 0.00 H new ATOM 122 N TRP A 9 7.200 3.092 -2.167 1.00 0.00 N ATOM 123 CA TRP A 9 6.570 3.896 -3.260 1.00 0.00 C ATOM 124 C TRP A 9 6.059 5.202 -2.656 1.00 0.00 C ATOM 125 O TRP A 9 5.224 5.188 -1.772 1.00 0.00 O ATOM 126 CB TRP A 9 5.390 3.075 -3.803 1.00 0.00 C ATOM 127 CG TRP A 9 5.905 2.009 -4.729 1.00 0.00 C ATOM 128 CD1 TRP A 9 6.933 1.167 -4.456 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.385 1.610 -6.023 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.123 0.322 -5.534 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.181 0.541 -6.521 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.319 2.077 -6.816 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.926 -0.043 -7.776 1.00 0.00 C ATOM 134 CZ3 TRP A 9 4.053 1.499 -8.066 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.849 0.438 -8.548 1.00 0.00 C ATOM 0 H TRP A 9 6.689 2.243 -1.925 1.00 0.00 H new ATOM 0 HA TRP A 9 7.275 4.120 -4.060 1.00 0.00 H new ATOM 0 HB2 TRP A 9 4.839 2.621 -2.979 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.693 3.726 -4.332 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.510 1.158 -3.543 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.865 -0.375 -5.593 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.701 2.887 -6.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.546 -0.848 -8.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.233 1.869 -8.664 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.633 -0.006 -9.509 1.00 0.00 H new ATOM 146 N HIS A 10 6.547 6.322 -3.117 1.00 0.00 N ATOM 147 CA HIS A 10 6.085 7.630 -2.557 1.00 0.00 C ATOM 148 C HIS A 10 4.571 7.582 -2.326 1.00 0.00 C ATOM 149 O HIS A 10 3.857 6.898 -3.024 1.00 0.00 O ATOM 150 CB HIS A 10 6.437 8.758 -3.526 1.00 0.00 C ATOM 151 CG HIS A 10 5.840 10.046 -3.029 1.00 0.00 C ATOM 152 ND1 HIS A 10 5.657 10.307 -1.680 1.00 0.00 N ATOM 153 CD2 HIS A 10 5.380 11.148 -3.691 1.00 0.00 C ATOM 154 CE1 HIS A 10 5.108 11.529 -1.577 1.00 0.00 C ATOM 155 NE2 HIS A 10 4.916 12.085 -2.772 1.00 0.00 N ATOM 0 H HIS A 10 7.246 6.390 -3.857 1.00 0.00 H new ATOM 0 HA HIS A 10 6.583 7.816 -1.605 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.519 8.855 -3.611 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.058 8.529 -4.522 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.377 11.274 -4.764 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.854 12.002 -0.640 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.515 13.001 -2.971 1.00 0.00 H new ATOM 163 N ARG A 11 4.089 8.275 -1.327 1.00 0.00 N ATOM 164 CA ARG A 11 2.625 8.239 -1.024 1.00 0.00 C ATOM 165 C ARG A 11 1.817 8.414 -2.308 1.00 0.00 C ATOM 166 O ARG A 11 0.781 7.806 -2.483 1.00 0.00 O ATOM 167 CB ARG A 11 2.258 9.348 -0.020 1.00 0.00 C ATOM 168 CG ARG A 11 3.084 9.179 1.257 1.00 0.00 C ATOM 169 CD ARG A 11 2.506 10.051 2.378 1.00 0.00 C ATOM 170 NE ARG A 11 2.102 11.377 1.817 1.00 0.00 N ATOM 171 CZ ARG A 11 1.330 12.162 2.507 1.00 0.00 C ATOM 172 NH1 ARG A 11 0.895 11.763 3.669 1.00 0.00 N ATOM 173 NH2 ARG A 11 0.978 13.328 2.023 1.00 0.00 N ATOM 0 H ARG A 11 4.645 8.864 -0.707 1.00 0.00 H new ATOM 0 HA ARG A 11 2.387 7.271 -0.583 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.446 10.327 -0.460 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.194 9.303 0.214 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.085 8.133 1.563 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.121 9.456 1.068 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.646 9.558 2.831 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.246 10.187 3.166 1.00 0.00 H new ATOM 0 HE ARG A 11 2.431 11.664 0.895 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.161 10.845 4.026 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.288 12.369 4.222 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.310 13.620 1.104 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.372 13.943 2.565 1.00 0.00 H new ATOM 187 N ALA A 12 2.285 9.226 -3.202 1.00 0.00 N ATOM 188 CA ALA A 12 1.545 9.426 -4.478 1.00 0.00 C ATOM 189 C ALA A 12 1.872 8.272 -5.420 1.00 0.00 C ATOM 190 O ALA A 12 1.094 7.933 -6.288 1.00 0.00 O ATOM 191 CB ALA A 12 1.960 10.741 -5.122 1.00 0.00 C ATOM 0 H ALA A 12 3.148 9.762 -3.109 1.00 0.00 H new ATOM 0 HA ALA A 12 0.474 9.455 -4.278 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.413 10.878 -6.055 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.735 11.565 -4.445 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.030 10.723 -5.328 1.00 0.00 H new ATOM 197 N ASP A 13 3.006 7.651 -5.265 1.00 0.00 N ATOM 198 CA ASP A 13 3.329 6.521 -6.173 1.00 0.00 C ATOM 199 C ASP A 13 2.370 5.371 -5.867 1.00 0.00 C ATOM 200 O ASP A 13 2.066 4.558 -6.719 1.00 0.00 O ATOM 201 CB ASP A 13 4.770 6.070 -5.951 1.00 0.00 C ATOM 202 CG ASP A 13 5.737 7.062 -6.601 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.322 7.767 -7.499 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.878 7.102 -6.170 1.00 0.00 O ATOM 0 H ASP A 13 3.711 7.872 -4.562 1.00 0.00 H new ATOM 0 HA ASP A 13 3.221 6.833 -7.212 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.976 5.996 -4.883 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.918 5.076 -6.374 1.00 0.00 H new ATOM 209 N VAL A 14 1.876 5.312 -4.664 1.00 0.00 N ATOM 210 CA VAL A 14 0.924 4.231 -4.305 1.00 0.00 C ATOM 211 C VAL A 14 -0.458 4.559 -4.911 1.00 0.00 C ATOM 212 O VAL A 14 -1.005 3.790 -5.671 1.00 0.00 O ATOM 213 CB VAL A 14 0.824 4.124 -2.767 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.363 3.225 -2.366 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.125 3.534 -2.188 1.00 0.00 C ATOM 0 H VAL A 14 2.092 5.968 -3.913 1.00 0.00 H new ATOM 0 HA VAL A 14 1.273 3.277 -4.701 1.00 0.00 H new ATOM 0 HB VAL A 14 0.669 5.125 -2.365 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.419 3.160 -1.279 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.289 3.651 -2.753 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.221 2.228 -2.782 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.042 3.464 -1.103 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.291 2.540 -2.604 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.964 4.180 -2.446 1.00 0.00 H new ATOM 225 N ILE A 15 -1.034 5.684 -4.586 1.00 0.00 N ATOM 226 CA ILE A 15 -2.375 6.016 -5.140 1.00 0.00 C ATOM 227 C ILE A 15 -2.280 6.425 -6.614 1.00 0.00 C ATOM 228 O ILE A 15 -3.029 5.941 -7.432 1.00 0.00 O ATOM 229 CB ILE A 15 -2.982 7.150 -4.319 1.00 0.00 C ATOM 230 CG1 ILE A 15 -3.003 6.726 -2.842 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.408 7.418 -4.807 1.00 0.00 C ATOM 232 CD1 ILE A 15 -3.434 7.894 -1.957 1.00 0.00 C ATOM 0 H ILE A 15 -0.634 6.385 -3.962 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.010 5.132 -5.082 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.392 8.060 -4.431 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.687 5.888 -2.708 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.014 6.381 -2.542 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.846 8.228 -4.223 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.385 7.700 -5.860 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.009 6.517 -4.686 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.443 7.576 -0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.733 8.720 -2.078 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.433 8.220 -2.246 1.00 0.00 H new ATOM 244 N ALA A 16 -1.382 7.308 -6.974 1.00 0.00 N ATOM 245 CA ALA A 16 -1.293 7.700 -8.411 1.00 0.00 C ATOM 246 C ALA A 16 -1.122 6.440 -9.252 1.00 0.00 C ATOM 247 O ALA A 16 -1.826 6.224 -10.218 1.00 0.00 O ATOM 248 CB ALA A 16 -0.101 8.634 -8.648 1.00 0.00 C ATOM 0 H ALA A 16 -0.719 7.766 -6.348 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.205 8.227 -8.693 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.056 8.906 -9.702 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.219 9.534 -8.045 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.821 8.126 -8.365 1.00 0.00 H new ATOM 254 N GLY A 17 -0.184 5.607 -8.895 1.00 0.00 N ATOM 255 CA GLY A 17 0.049 4.369 -9.679 1.00 0.00 C ATOM 256 C GLY A 17 -1.186 3.466 -9.648 1.00 0.00 C ATOM 257 O GLY A 17 -1.700 3.077 -10.677 1.00 0.00 O ATOM 0 H GLY A 17 0.431 5.734 -8.091 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.291 4.626 -10.710 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.907 3.833 -9.274 1.00 0.00 H new ATOM 261 N LEU A 18 -1.653 3.102 -8.483 1.00 0.00 N ATOM 262 CA LEU A 18 -2.836 2.195 -8.403 1.00 0.00 C ATOM 263 C LEU A 18 -4.082 2.896 -8.941 1.00 0.00 C ATOM 264 O LEU A 18 -4.753 2.406 -9.819 1.00 0.00 O ATOM 265 CB LEU A 18 -3.072 1.798 -6.940 1.00 0.00 C ATOM 266 CG LEU A 18 -1.955 0.858 -6.455 1.00 0.00 C ATOM 267 CD1 LEU A 18 -1.900 0.876 -4.931 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.238 -0.581 -6.897 1.00 0.00 C ATOM 0 H LEU A 18 -1.267 3.393 -7.585 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.641 1.307 -9.005 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.103 2.690 -6.314 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.039 1.306 -6.841 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.012 1.199 -6.881 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.109 0.210 -4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.696 1.890 -4.586 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.856 0.541 -4.528 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.438 -1.233 -6.546 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.187 -0.911 -6.475 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.290 -0.624 -7.985 1.00 0.00 H new ATOM 280 N LYS A 19 -4.404 4.027 -8.399 1.00 0.00 N ATOM 281 CA LYS A 19 -5.620 4.751 -8.857 1.00 0.00 C ATOM 282 C LYS A 19 -5.531 5.048 -10.357 1.00 0.00 C ATOM 283 O LYS A 19 -6.482 5.496 -10.969 1.00 0.00 O ATOM 284 CB LYS A 19 -5.744 6.047 -8.061 1.00 0.00 C ATOM 285 CG LYS A 19 -7.134 6.653 -8.247 1.00 0.00 C ATOM 286 CD LYS A 19 -7.306 7.814 -7.270 1.00 0.00 C ATOM 287 CE LYS A 19 -8.630 8.521 -7.552 1.00 0.00 C ATOM 288 NZ LYS A 19 -9.723 7.509 -7.656 1.00 0.00 N ATOM 0 H LYS A 19 -3.879 4.487 -7.655 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.502 4.133 -8.691 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.564 5.851 -7.004 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.984 6.757 -8.388 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.258 7.002 -9.272 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.900 5.898 -8.073 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.289 7.446 -6.244 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.478 8.515 -7.371 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.852 9.231 -6.755 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.560 9.092 -8.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.644 7.979 -7.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.682 7.049 -8.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.605 6.793 -6.911 1.00 0.00 H new ATOM 302 N LYS A 20 -4.404 4.788 -10.960 1.00 0.00 N ATOM 303 CA LYS A 20 -4.264 5.037 -12.423 1.00 0.00 C ATOM 304 C LYS A 20 -5.352 4.254 -13.147 1.00 0.00 C ATOM 305 O LYS A 20 -5.875 4.674 -14.162 1.00 0.00 O ATOM 306 CB LYS A 20 -2.880 4.573 -12.894 1.00 0.00 C ATOM 307 CG LYS A 20 -2.587 5.128 -14.290 1.00 0.00 C ATOM 308 CD LYS A 20 -1.344 4.445 -14.872 1.00 0.00 C ATOM 309 CE LYS A 20 -1.132 4.939 -16.303 1.00 0.00 C ATOM 310 NZ LYS A 20 0.219 4.527 -16.784 1.00 0.00 N ATOM 0 H LYS A 20 -3.573 4.413 -10.503 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.366 6.101 -12.638 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.117 4.910 -12.193 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.839 3.484 -12.911 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.443 4.963 -14.944 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.430 6.205 -14.237 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.469 4.671 -14.262 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.469 3.362 -14.862 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.902 4.529 -16.957 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.226 6.024 -16.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.359 4.865 -17.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.948 4.938 -16.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.293 3.490 -16.764 1.00 0.00 H new ATOM 324 N ARG A 21 -5.730 3.126 -12.611 1.00 0.00 N ATOM 325 CA ARG A 21 -6.816 2.330 -13.234 1.00 0.00 C ATOM 326 C ARG A 21 -8.099 2.754 -12.536 1.00 0.00 C ATOM 327 O ARG A 21 -8.735 3.715 -12.924 1.00 0.00 O ATOM 328 CB ARG A 21 -6.572 0.834 -13.002 1.00 0.00 C ATOM 329 CG ARG A 21 -5.480 0.350 -13.957 1.00 0.00 C ATOM 330 CD ARG A 21 -5.092 -1.096 -13.622 1.00 0.00 C ATOM 331 NE ARG A 21 -6.318 -1.942 -13.576 1.00 0.00 N ATOM 332 CZ ARG A 21 -6.211 -3.242 -13.610 1.00 0.00 C ATOM 333 NH1 ARG A 21 -5.032 -3.802 -13.659 1.00 0.00 N ATOM 334 NH2 ARG A 21 -7.281 -3.993 -13.598 1.00 0.00 N ATOM 0 H ARG A 21 -5.329 2.723 -11.764 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.866 2.497 -14.310 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.273 0.658 -11.969 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.492 0.273 -13.168 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.833 0.411 -14.987 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.606 0.997 -13.881 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.400 -1.481 -14.371 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.576 -1.132 -12.663 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.238 -1.506 -13.518 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.192 -3.223 -13.671 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.951 -4.818 -13.685 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.205 -3.563 -13.562 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -7.192 -5.009 -13.625 1.00 0.00 H new ATOM 348 N LYS A 22 -8.463 2.076 -11.488 1.00 0.00 N ATOM 349 CA LYS A 22 -9.680 2.481 -10.734 1.00 0.00 C ATOM 350 C LYS A 22 -9.576 1.995 -9.291 1.00 0.00 C ATOM 351 O LYS A 22 -10.459 1.318 -8.801 1.00 0.00 O ATOM 352 CB LYS A 22 -10.933 1.899 -11.386 1.00 0.00 C ATOM 353 CG LYS A 22 -10.726 0.406 -11.645 1.00 0.00 C ATOM 354 CD LYS A 22 -12.051 -0.226 -12.087 1.00 0.00 C ATOM 355 CE LYS A 22 -11.873 -1.740 -12.259 1.00 0.00 C ATOM 356 NZ LYS A 22 -13.213 -2.400 -12.321 1.00 0.00 N ATOM 0 H LYS A 22 -7.973 1.261 -11.120 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.754 3.568 -10.747 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.797 2.050 -10.738 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -11.142 2.416 -12.323 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.968 0.261 -12.414 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.361 -0.083 -10.742 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.826 -0.023 -11.347 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -12.382 0.219 -13.025 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.311 -1.949 -13.169 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.295 -2.145 -11.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.090 -3.426 -12.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.734 -2.212 -11.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.749 -2.022 -13.128 1.00 0.00 H new ATOM 370 N LEU A 23 -8.508 2.327 -8.607 1.00 0.00 N ATOM 371 CA LEU A 23 -8.350 1.871 -7.184 1.00 0.00 C ATOM 372 C LEU A 23 -8.172 3.074 -6.254 1.00 0.00 C ATOM 373 O LEU A 23 -7.603 4.085 -6.612 1.00 0.00 O ATOM 374 CB LEU A 23 -7.106 0.999 -7.058 1.00 0.00 C ATOM 375 CG LEU A 23 -7.138 -0.159 -8.068 1.00 0.00 C ATOM 376 CD1 LEU A 23 -5.750 -0.791 -8.138 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.146 -1.231 -7.625 1.00 0.00 C ATOM 0 H LEU A 23 -7.739 2.892 -8.968 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.244 1.312 -6.906 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.215 1.605 -7.223 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.038 0.601 -6.046 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.435 0.229 -9.042 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.761 -1.614 -8.852 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.025 -0.043 -8.458 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.472 -1.168 -7.154 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.156 -2.044 -8.351 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -7.857 -1.621 -6.649 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.141 -0.790 -7.560 1.00 0.00 H new ATOM 389 N SER A 24 -8.647 2.952 -5.048 1.00 0.00 N ATOM 390 CA SER A 24 -8.506 4.054 -4.056 1.00 0.00 C ATOM 391 C SER A 24 -8.482 3.445 -2.655 1.00 0.00 C ATOM 392 O SER A 24 -9.392 2.737 -2.274 1.00 0.00 O ATOM 393 CB SER A 24 -9.688 5.009 -4.178 1.00 0.00 C ATOM 394 OG SER A 24 -10.869 4.252 -4.403 1.00 0.00 O ATOM 0 H SER A 24 -9.134 2.125 -4.702 1.00 0.00 H new ATOM 0 HA SER A 24 -7.585 4.606 -4.240 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.788 5.603 -3.270 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.525 5.707 -4.999 1.00 0.00 H new ATOM 0 HG SER A 24 -11.636 4.857 -4.481 1.00 0.00 H new ATOM 400 N LEU A 25 -7.460 3.703 -1.882 1.00 0.00 N ATOM 401 CA LEU A 25 -7.407 3.119 -0.506 1.00 0.00 C ATOM 402 C LEU A 25 -8.781 3.259 0.176 1.00 0.00 C ATOM 403 O LEU A 25 -9.139 2.483 1.042 1.00 0.00 O ATOM 404 CB LEU A 25 -6.337 3.849 0.319 1.00 0.00 C ATOM 405 CG LEU A 25 -4.964 3.725 -0.381 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.047 4.858 0.084 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.302 2.373 -0.050 1.00 0.00 C ATOM 0 H LEU A 25 -6.665 4.288 -2.139 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.152 2.061 -0.572 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.605 4.900 0.432 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.285 3.424 1.321 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.120 3.788 -1.458 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.080 4.769 -0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.497 5.818 -0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.910 4.795 1.164 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.337 2.307 -0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.156 2.294 1.027 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.944 1.561 -0.390 1.00 0.00 H new ATOM 419 N SER A 26 -9.556 4.237 -0.218 1.00 0.00 N ATOM 420 CA SER A 26 -10.900 4.416 0.400 1.00 0.00 C ATOM 421 C SER A 26 -11.881 3.396 -0.185 1.00 0.00 C ATOM 422 O SER A 26 -12.672 2.811 0.526 1.00 0.00 O ATOM 423 CB SER A 26 -11.410 5.836 0.126 1.00 0.00 C ATOM 424 OG SER A 26 -10.584 6.778 0.801 1.00 0.00 O ATOM 0 H SER A 26 -9.315 4.917 -0.939 1.00 0.00 H new ATOM 0 HA SER A 26 -10.821 4.262 1.476 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.405 6.035 -0.946 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.442 5.934 0.463 1.00 0.00 H new ATOM 0 HG SER A 26 -10.910 7.685 0.624 1.00 0.00 H new ATOM 430 N ALA A 27 -11.844 3.178 -1.467 1.00 0.00 N ATOM 431 CA ALA A 27 -12.791 2.191 -2.059 1.00 0.00 C ATOM 432 C ALA A 27 -12.354 0.774 -1.686 1.00 0.00 C ATOM 433 O ALA A 27 -13.163 -0.073 -1.364 1.00 0.00 O ATOM 434 CB ALA A 27 -12.818 2.341 -3.581 1.00 0.00 C ATOM 0 H ALA A 27 -11.210 3.632 -2.125 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.791 2.375 -1.667 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.512 1.616 -4.006 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.141 3.349 -3.842 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.820 2.165 -3.982 1.00 0.00 H new ATOM 440 N LEU A 28 -11.083 0.516 -1.711 1.00 0.00 N ATOM 441 CA LEU A 28 -10.602 -0.841 -1.350 1.00 0.00 C ATOM 442 C LEU A 28 -10.959 -1.136 0.109 1.00 0.00 C ATOM 443 O LEU A 28 -11.115 -2.273 0.496 1.00 0.00 O ATOM 444 CB LEU A 28 -9.081 -0.893 -1.553 1.00 0.00 C ATOM 445 CG LEU A 28 -8.773 -1.213 -3.019 1.00 0.00 C ATOM 446 CD1 LEU A 28 -9.502 -0.226 -3.946 1.00 0.00 C ATOM 447 CD2 LEU A 28 -7.265 -1.118 -3.260 1.00 0.00 C ATOM 0 H LEU A 28 -10.356 1.184 -1.965 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.076 -1.593 -1.981 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.633 0.062 -1.276 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.642 -1.651 -0.904 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.117 -2.224 -3.237 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.274 -0.466 -4.984 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.577 -0.301 -3.784 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.172 0.790 -3.727 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.048 -1.346 -4.304 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.923 -0.109 -3.030 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.748 -1.831 -2.618 1.00 0.00 H new ATOM 459 N SER A 29 -11.100 -0.125 0.915 1.00 0.00 N ATOM 460 CA SER A 29 -11.448 -0.359 2.346 1.00 0.00 C ATOM 461 C SER A 29 -12.893 -0.858 2.463 1.00 0.00 C ATOM 462 O SER A 29 -13.158 -1.894 3.043 1.00 0.00 O ATOM 463 CB SER A 29 -11.298 0.950 3.141 1.00 0.00 C ATOM 464 OG SER A 29 -12.358 1.066 4.086 1.00 0.00 O ATOM 0 H SER A 29 -10.990 0.853 0.648 1.00 0.00 H new ATOM 0 HA SER A 29 -10.772 -1.112 2.751 1.00 0.00 H new ATOM 0 HB2 SER A 29 -10.337 0.966 3.655 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.310 1.802 2.461 1.00 0.00 H new ATOM 0 HG SER A 29 -12.360 0.281 4.673 1.00 0.00 H new ATOM 470 N ARG A 30 -13.830 -0.113 1.947 1.00 0.00 N ATOM 471 CA ARG A 30 -15.257 -0.529 2.052 1.00 0.00 C ATOM 472 C ARG A 30 -15.518 -1.770 1.196 1.00 0.00 C ATOM 473 O ARG A 30 -16.476 -2.488 1.404 1.00 0.00 O ATOM 474 CB ARG A 30 -16.167 0.609 1.579 1.00 0.00 C ATOM 475 CG ARG A 30 -15.689 1.107 0.214 1.00 0.00 C ATOM 476 CD ARG A 30 -16.782 1.953 -0.442 1.00 0.00 C ATOM 477 NE ARG A 30 -17.237 3.007 0.506 1.00 0.00 N ATOM 478 CZ ARG A 30 -17.973 3.998 0.081 1.00 0.00 C ATOM 479 NH1 ARG A 30 -18.288 4.081 -1.186 1.00 0.00 N ATOM 480 NH2 ARG A 30 -18.384 4.911 0.918 1.00 0.00 N ATOM 0 H ARG A 30 -13.670 0.767 1.457 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.471 -0.763 3.095 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.198 0.261 1.511 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -16.153 1.425 2.302 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.780 1.697 0.330 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -15.439 0.260 -0.425 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -16.402 2.411 -1.355 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -17.622 1.321 -0.728 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.973 2.955 1.490 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -17.959 3.372 -1.841 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -18.863 4.855 -1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -18.130 4.850 1.904 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.959 5.685 0.586 1.00 0.00 H new ATOM 494 N GLN A 31 -14.690 -2.025 0.227 1.00 0.00 N ATOM 495 CA GLN A 31 -14.917 -3.209 -0.645 1.00 0.00 C ATOM 496 C GLN A 31 -14.800 -4.501 0.181 1.00 0.00 C ATOM 497 O GLN A 31 -15.521 -5.453 -0.042 1.00 0.00 O ATOM 498 CB GLN A 31 -13.860 -3.213 -1.763 1.00 0.00 C ATOM 499 CG GLN A 31 -14.378 -2.461 -2.993 1.00 0.00 C ATOM 500 CD GLN A 31 -13.341 -2.548 -4.106 1.00 0.00 C ATOM 501 OE1 GLN A 31 -12.235 -2.076 -3.963 1.00 0.00 O ATOM 502 NE2 GLN A 31 -13.657 -3.138 -5.222 1.00 0.00 N ATOM 0 H GLN A 31 -13.867 -1.467 -0.000 1.00 0.00 H new ATOM 0 HA GLN A 31 -15.916 -3.158 -1.078 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.942 -2.748 -1.405 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -13.613 -4.239 -2.034 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.323 -2.891 -3.326 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -14.573 -1.418 -2.742 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -14.589 -3.536 -5.343 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.973 -3.203 -5.976 1.00 0.00 H new ATOM 511 N PHE A 32 -13.890 -4.543 1.124 1.00 0.00 N ATOM 512 CA PHE A 32 -13.713 -5.776 1.951 1.00 0.00 C ATOM 513 C PHE A 32 -14.391 -5.593 3.309 1.00 0.00 C ATOM 514 O PHE A 32 -14.780 -6.553 3.945 1.00 0.00 O ATOM 515 CB PHE A 32 -12.218 -6.027 2.156 1.00 0.00 C ATOM 516 CG PHE A 32 -11.626 -6.494 0.853 1.00 0.00 C ATOM 517 CD1 PHE A 32 -11.272 -5.562 -0.136 1.00 0.00 C ATOM 518 CD2 PHE A 32 -11.444 -7.869 0.621 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.734 -6.004 -1.358 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.905 -8.312 -0.599 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.550 -7.382 -1.589 1.00 0.00 C ATOM 0 H PHE A 32 -13.261 -3.774 1.356 1.00 0.00 H new ATOM 0 HA PHE A 32 -14.165 -6.626 1.440 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.724 -5.115 2.491 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -12.063 -6.777 2.932 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.413 -4.506 0.042 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.719 -8.585 1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.462 -5.288 -2.119 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.764 -9.368 -0.775 1.00 0.00 H new ATOM 0 HZ PHE A 32 -10.136 -7.722 -2.527 1.00 0.00 H new ATOM 531 N GLY A 33 -14.545 -4.370 3.754 1.00 0.00 N ATOM 532 CA GLY A 33 -15.210 -4.115 5.070 1.00 0.00 C ATOM 533 C GLY A 33 -14.320 -3.243 5.946 1.00 0.00 C ATOM 534 O GLY A 33 -14.781 -2.292 6.543 1.00 0.00 O ATOM 0 H GLY A 33 -14.237 -3.533 3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.170 -3.625 4.912 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.414 -5.061 5.573 1.00 0.00 H new ATOM 538 N TYR A 34 -13.050 -3.544 6.031 1.00 0.00 N ATOM 539 CA TYR A 34 -12.152 -2.714 6.883 1.00 0.00 C ATOM 540 C TYR A 34 -12.438 -1.226 6.633 1.00 0.00 C ATOM 541 O TYR A 34 -12.518 -0.782 5.506 1.00 0.00 O ATOM 542 CB TYR A 34 -10.694 -3.009 6.545 1.00 0.00 C ATOM 543 CG TYR A 34 -10.452 -4.504 6.501 1.00 0.00 C ATOM 544 CD1 TYR A 34 -10.821 -5.330 7.588 1.00 0.00 C ATOM 545 CD2 TYR A 34 -9.847 -5.076 5.366 1.00 0.00 C ATOM 546 CE1 TYR A 34 -10.589 -6.713 7.530 1.00 0.00 C ATOM 547 CE2 TYR A 34 -9.618 -6.460 5.315 1.00 0.00 C ATOM 548 CZ TYR A 34 -9.989 -7.277 6.396 1.00 0.00 C ATOM 549 OH TYR A 34 -9.762 -8.636 6.344 1.00 0.00 O ATOM 0 H TYR A 34 -12.600 -4.323 5.551 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.335 -2.954 7.930 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.441 -2.565 5.582 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.042 -2.551 7.289 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.282 -4.896 8.463 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.559 -4.450 4.534 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -10.873 -7.343 8.360 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.156 -6.898 4.443 1.00 0.00 H new ATOM 0 HH TYR A 34 -9.340 -8.865 5.489 1.00 0.00 H new ATOM 559 N ALA A 35 -12.626 -0.467 7.676 1.00 0.00 N ATOM 560 CA ALA A 35 -12.932 0.982 7.510 1.00 0.00 C ATOM 561 C ALA A 35 -11.795 1.666 6.719 1.00 0.00 C ATOM 562 O ALA A 35 -10.717 1.119 6.604 1.00 0.00 O ATOM 563 CB ALA A 35 -13.090 1.628 8.905 1.00 0.00 C ATOM 0 H ALA A 35 -12.581 -0.790 8.643 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.861 1.106 6.954 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.314 2.689 8.792 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.904 1.141 9.442 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.164 1.511 9.467 1.00 0.00 H new ATOM 569 N PRO A 36 -12.065 2.852 6.202 1.00 0.00 N ATOM 570 CA PRO A 36 -11.063 3.616 5.431 1.00 0.00 C ATOM 571 C PRO A 36 -9.836 3.905 6.312 1.00 0.00 C ATOM 572 O PRO A 36 -8.734 4.084 5.824 1.00 0.00 O ATOM 573 CB PRO A 36 -11.795 4.917 5.016 1.00 0.00 C ATOM 574 CG PRO A 36 -13.182 4.914 5.716 1.00 0.00 C ATOM 575 CD PRO A 36 -13.379 3.520 6.337 1.00 0.00 C ATOM 0 HA PRO A 36 -10.691 3.078 4.559 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.218 5.793 5.312 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.912 4.963 3.933 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.226 5.686 6.484 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.974 5.131 5.000 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.680 3.592 7.382 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.160 2.964 5.819 1.00 0.00 H new ATOM 583 N THR A 37 -10.019 3.945 7.604 1.00 0.00 N ATOM 584 CA THR A 37 -8.865 4.211 8.510 1.00 0.00 C ATOM 585 C THR A 37 -7.922 3.002 8.508 1.00 0.00 C ATOM 586 O THR A 37 -6.717 3.149 8.545 1.00 0.00 O ATOM 587 CB THR A 37 -9.369 4.453 9.933 1.00 0.00 C ATOM 588 OG1 THR A 37 -9.760 3.216 10.504 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.566 5.409 9.915 1.00 0.00 C ATOM 0 H THR A 37 -10.915 3.805 8.070 1.00 0.00 H new ATOM 0 HA THR A 37 -8.331 5.094 8.159 1.00 0.00 H new ATOM 0 HB THR A 37 -8.570 4.900 10.525 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.083 3.365 11.417 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.916 5.573 10.934 1.00 0.00 H new ATOM 0 HG22 THR A 37 -10.265 6.361 9.477 1.00 0.00 H new ATOM 0 HG23 THR A 37 -11.370 4.974 9.321 1.00 0.00 H new ATOM 597 N THR A 38 -8.453 1.813 8.472 1.00 0.00 N ATOM 598 CA THR A 38 -7.582 0.605 8.474 1.00 0.00 C ATOM 599 C THR A 38 -6.598 0.655 7.289 1.00 0.00 C ATOM 600 O THR A 38 -5.396 0.610 7.466 1.00 0.00 O ATOM 601 CB THR A 38 -8.476 -0.644 8.386 1.00 0.00 C ATOM 602 OG1 THR A 38 -9.063 -0.881 9.660 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.656 -1.878 7.973 1.00 0.00 C ATOM 0 H THR A 38 -9.455 1.625 8.441 1.00 0.00 H new ATOM 0 HA THR A 38 -6.996 0.570 9.393 1.00 0.00 H new ATOM 0 HB THR A 38 -9.247 -0.472 7.635 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.636 -1.674 9.614 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.310 -2.748 7.918 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.202 -1.703 6.998 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.874 -2.059 8.710 1.00 0.00 H new ATOM 611 N LEU A 39 -7.098 0.731 6.086 1.00 0.00 N ATOM 612 CA LEU A 39 -6.193 0.771 4.896 1.00 0.00 C ATOM 613 C LEU A 39 -5.117 1.854 5.101 1.00 0.00 C ATOM 614 O LEU A 39 -3.932 1.585 5.062 1.00 0.00 O ATOM 615 CB LEU A 39 -7.043 1.069 3.626 1.00 0.00 C ATOM 616 CG LEU A 39 -6.974 -0.085 2.602 1.00 0.00 C ATOM 617 CD1 LEU A 39 -5.503 -0.432 2.249 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.697 -1.313 3.175 1.00 0.00 C ATOM 0 H LEU A 39 -8.095 0.767 5.873 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.692 -0.189 4.771 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.081 1.236 3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.689 1.989 3.160 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.466 0.229 1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.485 -1.248 1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.015 0.444 1.820 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.974 -0.736 3.152 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.651 -2.131 2.456 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.215 -1.619 4.103 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.739 -1.062 3.373 1.00 0.00 H new ATOM 630 N ALA A 40 -5.513 3.078 5.308 1.00 0.00 N ATOM 631 CA ALA A 40 -4.510 4.157 5.513 1.00 0.00 C ATOM 632 C ALA A 40 -3.566 3.773 6.657 1.00 0.00 C ATOM 633 O ALA A 40 -2.361 3.770 6.508 1.00 0.00 O ATOM 634 CB ALA A 40 -5.241 5.452 5.879 1.00 0.00 C ATOM 0 H ALA A 40 -6.487 3.377 5.344 1.00 0.00 H new ATOM 0 HA ALA A 40 -3.933 4.298 4.599 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.514 6.250 6.031 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.919 5.728 5.071 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.812 5.301 6.795 1.00 0.00 H new ATOM 640 N ASN A 41 -4.110 3.454 7.796 1.00 0.00 N ATOM 641 CA ASN A 41 -3.263 3.084 8.963 1.00 0.00 C ATOM 642 C ASN A 41 -2.324 1.922 8.603 1.00 0.00 C ATOM 643 O ASN A 41 -1.423 1.599 9.351 1.00 0.00 O ATOM 644 CB ASN A 41 -4.170 2.665 10.123 1.00 0.00 C ATOM 645 CG ASN A 41 -4.975 3.871 10.601 1.00 0.00 C ATOM 646 OD1 ASN A 41 -4.456 4.968 10.679 1.00 0.00 O ATOM 647 ND2 ASN A 41 -6.231 3.717 10.929 1.00 0.00 N ATOM 0 H ASN A 41 -5.115 3.433 7.971 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.657 3.944 9.250 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.843 1.869 9.804 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.571 2.267 10.942 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.776 4.517 11.250 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -6.666 2.797 10.863 1.00 0.00 H new ATOM 654 N ALA A 42 -2.512 1.295 7.469 1.00 0.00 N ATOM 655 CA ALA A 42 -1.613 0.163 7.098 1.00 0.00 C ATOM 656 C ALA A 42 -0.235 0.709 6.723 1.00 0.00 C ATOM 657 O ALA A 42 0.731 -0.027 6.638 1.00 0.00 O ATOM 658 CB ALA A 42 -2.192 -0.583 5.895 1.00 0.00 C ATOM 0 H ALA A 42 -3.242 1.516 6.791 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.527 -0.517 7.946 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.533 -1.409 5.627 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.178 -0.973 6.149 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.279 0.101 5.050 1.00 0.00 H new ATOM 664 N LEU A 43 -0.137 1.992 6.497 1.00 0.00 N ATOM 665 CA LEU A 43 1.178 2.602 6.127 1.00 0.00 C ATOM 666 C LEU A 43 1.956 2.977 7.392 1.00 0.00 C ATOM 667 O LEU A 43 3.161 3.124 7.360 1.00 0.00 O ATOM 668 CB LEU A 43 0.959 3.870 5.291 1.00 0.00 C ATOM 669 CG LEU A 43 0.101 3.563 4.045 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.593 4.841 3.552 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.981 3.008 2.907 1.00 0.00 C ATOM 0 H LEU A 43 -0.915 2.649 6.553 1.00 0.00 H new ATOM 0 HA LEU A 43 1.743 1.873 5.546 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.468 4.631 5.898 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.921 4.279 4.984 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.646 2.820 4.324 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.195 4.612 2.673 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -1.236 5.233 4.340 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.159 5.586 3.293 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.360 2.797 2.037 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.740 3.744 2.642 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.467 2.090 3.237 1.00 0.00 H new ATOM 683 N GLU A 44 1.277 3.153 8.499 1.00 0.00 N ATOM 684 CA GLU A 44 1.979 3.538 9.768 1.00 0.00 C ATOM 685 C GLU A 44 2.085 2.328 10.715 1.00 0.00 C ATOM 686 O GLU A 44 3.159 1.935 11.124 1.00 0.00 O ATOM 687 CB GLU A 44 1.181 4.651 10.456 1.00 0.00 C ATOM 688 CG GLU A 44 1.093 5.878 9.533 1.00 0.00 C ATOM 689 CD GLU A 44 2.418 6.652 9.565 1.00 0.00 C ATOM 690 OE1 GLU A 44 2.540 7.532 10.399 1.00 0.00 O ATOM 691 OE2 GLU A 44 3.286 6.361 8.752 1.00 0.00 O ATOM 0 H GLU A 44 0.266 3.047 8.581 1.00 0.00 H new ATOM 0 HA GLU A 44 2.985 3.884 9.530 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.180 4.296 10.700 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.659 4.926 11.396 1.00 0.00 H new ATOM 0 HG2 GLU A 44 0.871 5.562 8.514 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.276 6.525 9.851 1.00 0.00 H new ATOM 698 N ARG A 45 0.976 1.740 11.079 1.00 0.00 N ATOM 699 CA ARG A 45 1.014 0.569 12.006 1.00 0.00 C ATOM 700 C ARG A 45 1.500 -0.683 11.261 1.00 0.00 C ATOM 701 O ARG A 45 1.233 -0.869 10.088 1.00 0.00 O ATOM 702 CB ARG A 45 -0.391 0.321 12.557 1.00 0.00 C ATOM 703 CG ARG A 45 -0.767 1.437 13.534 1.00 0.00 C ATOM 704 CD ARG A 45 -2.152 1.154 14.107 1.00 0.00 C ATOM 705 NE ARG A 45 -2.502 2.231 15.078 1.00 0.00 N ATOM 706 CZ ARG A 45 -3.731 2.387 15.473 1.00 0.00 C ATOM 707 NH1 ARG A 45 -4.659 1.593 15.031 1.00 0.00 N ATOM 708 NH2 ARG A 45 -4.022 3.331 16.323 1.00 0.00 N ATOM 0 H ARG A 45 0.044 2.020 10.774 1.00 0.00 H new ATOM 0 HA ARG A 45 1.703 0.781 12.824 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.111 0.282 11.740 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.429 -0.645 13.061 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.033 1.496 14.337 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.761 2.401 13.025 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.890 1.114 13.306 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.164 0.182 14.601 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.773 2.849 15.434 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.423 0.848 14.375 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.624 1.714 15.340 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.287 3.944 16.676 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -4.985 3.457 16.635 1.00 0.00 H new ATOM 722 N HIS A 46 2.202 -1.551 11.946 1.00 0.00 N ATOM 723 CA HIS A 46 2.704 -2.797 11.304 1.00 0.00 C ATOM 724 C HIS A 46 1.516 -3.694 10.974 1.00 0.00 C ATOM 725 O HIS A 46 0.800 -4.146 11.843 1.00 0.00 O ATOM 726 CB HIS A 46 3.652 -3.535 12.257 1.00 0.00 C ATOM 727 CG HIS A 46 4.065 -4.837 11.629 1.00 0.00 C ATOM 728 ND1 HIS A 46 5.127 -4.920 10.743 1.00 0.00 N ATOM 729 CD2 HIS A 46 3.565 -6.109 11.740 1.00 0.00 C ATOM 730 CE1 HIS A 46 5.228 -6.202 10.358 1.00 0.00 C ATOM 731 NE2 HIS A 46 4.301 -6.968 10.936 1.00 0.00 N ATOM 0 H HIS A 46 2.449 -1.446 12.930 1.00 0.00 H new ATOM 0 HA HIS A 46 3.247 -2.544 10.393 1.00 0.00 H new ATOM 0 HB2 HIS A 46 4.529 -2.922 12.464 1.00 0.00 H new ATOM 0 HB3 HIS A 46 3.159 -3.718 13.212 1.00 0.00 H new ATOM 0 HD2 HIS A 46 2.728 -6.398 12.358 1.00 0.00 H new ATOM 0 HE1 HIS A 46 5.970 -6.569 9.664 1.00 0.00 H new ATOM 0 HE2 HIS A 46 4.163 -7.971 10.813 1.00 0.00 H new ATOM 739 N TRP A 47 1.304 -3.956 9.719 1.00 0.00 N ATOM 740 CA TRP A 47 0.172 -4.826 9.314 1.00 0.00 C ATOM 741 C TRP A 47 0.376 -5.200 7.832 1.00 0.00 C ATOM 742 O TRP A 47 -0.316 -4.699 6.968 1.00 0.00 O ATOM 743 CB TRP A 47 -1.150 -4.066 9.514 1.00 0.00 C ATOM 744 CG TRP A 47 -2.311 -4.960 9.172 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.487 -6.227 9.625 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.457 -4.668 8.322 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.654 -6.737 9.086 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.288 -5.820 8.279 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.850 -3.535 7.579 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.473 -5.841 7.531 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.045 -3.554 6.828 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.850 -4.707 6.802 1.00 0.00 C ATOM 0 H TRP A 47 1.872 -3.601 8.949 1.00 0.00 H new ATOM 0 HA TRP A 47 0.134 -5.733 9.918 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.232 -3.727 10.547 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.167 -3.176 8.885 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -1.824 -6.752 10.297 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.003 -7.679 9.265 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.233 -2.648 7.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.091 -6.726 7.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.343 -2.678 6.270 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.759 -4.717 6.219 1.00 0.00 H new ATOM 763 N PRO A 48 1.360 -6.049 7.579 1.00 0.00 N ATOM 764 CA PRO A 48 1.701 -6.472 6.208 1.00 0.00 C ATOM 765 C PRO A 48 0.494 -7.123 5.506 1.00 0.00 C ATOM 766 O PRO A 48 0.479 -7.279 4.298 1.00 0.00 O ATOM 767 CB PRO A 48 2.865 -7.485 6.386 1.00 0.00 C ATOM 768 CG PRO A 48 3.303 -7.436 7.876 1.00 0.00 C ATOM 769 CD PRO A 48 2.218 -6.651 8.639 1.00 0.00 C ATOM 0 HA PRO A 48 1.985 -5.629 5.578 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.543 -8.490 6.114 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.699 -7.229 5.733 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.407 -8.443 8.281 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.273 -6.950 7.977 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.640 -7.307 9.289 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.660 -5.882 9.273 1.00 0.00 H new ATOM 777 N LYS A 49 -0.513 -7.507 6.235 1.00 0.00 N ATOM 778 CA LYS A 49 -1.683 -8.145 5.569 1.00 0.00 C ATOM 779 C LYS A 49 -2.462 -7.066 4.809 1.00 0.00 C ATOM 780 O LYS A 49 -3.094 -7.332 3.802 1.00 0.00 O ATOM 781 CB LYS A 49 -2.576 -8.827 6.625 1.00 0.00 C ATOM 782 CG LYS A 49 -3.526 -9.862 5.962 1.00 0.00 C ATOM 783 CD LYS A 49 -4.888 -9.225 5.640 1.00 0.00 C ATOM 784 CE LYS A 49 -5.799 -10.275 5.000 1.00 0.00 C ATOM 785 NZ LYS A 49 -7.036 -9.621 4.482 1.00 0.00 N ATOM 0 H LYS A 49 -0.579 -7.410 7.248 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.349 -8.908 4.866 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -1.953 -9.324 7.368 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.162 -8.074 7.152 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -3.073 -10.244 5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.666 -10.713 6.628 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.345 -8.837 6.550 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.757 -8.380 4.964 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.275 -10.778 4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.060 -11.039 5.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.772 -10.340 4.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.374 -8.921 5.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -6.826 -9.146 3.581 1.00 0.00 H new ATOM 799 N GLY A 50 -2.391 -5.842 5.259 1.00 0.00 N ATOM 800 CA GLY A 50 -3.100 -4.746 4.537 1.00 0.00 C ATOM 801 C GLY A 50 -2.378 -4.502 3.213 1.00 0.00 C ATOM 802 O GLY A 50 -2.964 -4.045 2.250 1.00 0.00 O ATOM 0 H GLY A 50 -1.876 -5.554 6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.140 -5.019 4.358 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.108 -3.837 5.139 1.00 0.00 H new ATOM 806 N GLU A 51 -1.111 -4.814 3.156 1.00 0.00 N ATOM 807 CA GLU A 51 -0.356 -4.623 1.893 1.00 0.00 C ATOM 808 C GLU A 51 -0.824 -5.679 0.895 1.00 0.00 C ATOM 809 O GLU A 51 -0.852 -5.456 -0.300 1.00 0.00 O ATOM 810 CB GLU A 51 1.148 -4.787 2.153 1.00 0.00 C ATOM 811 CG GLU A 51 1.568 -4.016 3.424 1.00 0.00 C ATOM 812 CD GLU A 51 1.558 -2.501 3.176 1.00 0.00 C ATOM 813 OE1 GLU A 51 0.570 -2.008 2.665 1.00 0.00 O ATOM 814 OE2 GLU A 51 2.537 -1.860 3.525 1.00 0.00 O ATOM 0 H GLU A 51 -0.569 -5.193 3.933 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.533 -3.623 1.497 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.390 -5.844 2.266 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.713 -4.421 1.296 1.00 0.00 H new ATOM 0 HG2 GLU A 51 0.890 -4.259 4.242 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.565 -4.331 3.732 1.00 0.00 H new ATOM 821 N GLN A 52 -1.199 -6.830 1.373 1.00 0.00 N ATOM 822 CA GLN A 52 -1.672 -7.890 0.447 1.00 0.00 C ATOM 823 C GLN A 52 -2.910 -7.388 -0.286 1.00 0.00 C ATOM 824 O GLN A 52 -3.057 -7.584 -1.476 1.00 0.00 O ATOM 825 CB GLN A 52 -2.025 -9.147 1.243 1.00 0.00 C ATOM 826 CG GLN A 52 -0.740 -9.874 1.659 1.00 0.00 C ATOM 827 CD GLN A 52 -0.260 -10.763 0.511 1.00 0.00 C ATOM 828 OE1 GLN A 52 -0.423 -11.964 0.552 1.00 0.00 O ATOM 829 NE2 GLN A 52 0.322 -10.222 -0.523 1.00 0.00 N ATOM 0 H GLN A 52 -1.198 -7.081 2.362 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.887 -8.130 -0.271 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.605 -8.879 2.126 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.649 -9.807 0.641 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.032 -9.150 1.919 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.923 -10.478 2.548 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.460 -9.212 -0.560 1.00 0.00 H new ATOM 0 HE22 GLN A 52 0.639 -10.809 -1.295 1.00 0.00 H new ATOM 838 N ILE A 53 -3.801 -6.736 0.412 1.00 0.00 N ATOM 839 CA ILE A 53 -5.032 -6.221 -0.256 1.00 0.00 C ATOM 840 C ILE A 53 -4.622 -5.318 -1.419 1.00 0.00 C ATOM 841 O ILE A 53 -5.052 -5.497 -2.546 1.00 0.00 O ATOM 842 CB ILE A 53 -5.855 -5.427 0.764 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.201 -6.350 1.928 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.153 -4.907 0.138 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.926 -5.565 3.027 1.00 0.00 C ATOM 0 H ILE A 53 -3.731 -6.538 1.410 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.633 -7.047 -0.637 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.270 -4.572 1.103 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.831 -7.168 1.579 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.292 -6.798 2.330 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.718 -4.347 0.884 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.916 -4.255 -0.703 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.750 -5.749 -0.213 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.168 -6.234 3.853 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.281 -4.763 3.387 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.845 -5.139 2.624 1.00 0.00 H new ATOM 857 N ILE A 54 -3.800 -4.345 -1.156 1.00 0.00 N ATOM 858 CA ILE A 54 -3.365 -3.424 -2.232 1.00 0.00 C ATOM 859 C ILE A 54 -2.572 -4.183 -3.303 1.00 0.00 C ATOM 860 O ILE A 54 -2.872 -4.112 -4.478 1.00 0.00 O ATOM 861 CB ILE A 54 -2.474 -2.335 -1.619 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.331 -1.446 -0.699 1.00 0.00 C ATOM 863 CG2 ILE A 54 -1.844 -1.489 -2.751 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.442 -0.700 0.308 1.00 0.00 C ATOM 0 H ILE A 54 -3.409 -4.149 -0.235 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.244 -2.979 -2.699 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.674 -2.789 -1.034 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -3.894 -0.729 -1.297 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.059 -2.058 -0.167 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.211 -0.715 -2.317 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.243 -2.132 -3.394 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -2.634 -1.024 -3.340 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.064 -0.076 0.950 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -1.899 -1.422 0.918 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -1.731 -0.072 -0.229 1.00 0.00 H new ATOM 876 N ALA A 55 -1.549 -4.891 -2.911 1.00 0.00 N ATOM 877 CA ALA A 55 -0.726 -5.629 -3.910 1.00 0.00 C ATOM 878 C ALA A 55 -1.624 -6.561 -4.729 1.00 0.00 C ATOM 879 O ALA A 55 -1.423 -6.750 -5.910 1.00 0.00 O ATOM 880 CB ALA A 55 0.334 -6.449 -3.174 1.00 0.00 C ATOM 0 H ALA A 55 -1.247 -4.990 -1.942 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.241 -4.921 -4.582 1.00 0.00 H new ATOM 0 HB1 ALA A 55 0.941 -6.993 -3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.972 -5.782 -2.594 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.154 -7.158 -2.505 1.00 0.00 H new ATOM 886 N ASN A 56 -2.615 -7.140 -4.108 1.00 0.00 N ATOM 887 CA ASN A 56 -3.530 -8.055 -4.848 1.00 0.00 C ATOM 888 C ASN A 56 -4.176 -7.311 -6.026 1.00 0.00 C ATOM 889 O ASN A 56 -4.442 -7.887 -7.065 1.00 0.00 O ATOM 890 CB ASN A 56 -4.624 -8.565 -3.911 1.00 0.00 C ATOM 891 CG ASN A 56 -5.459 -9.620 -4.634 1.00 0.00 C ATOM 892 OD1 ASN A 56 -6.434 -9.299 -5.286 1.00 0.00 O ATOM 893 ND2 ASN A 56 -5.119 -10.876 -4.550 1.00 0.00 N ATOM 0 H ASN A 56 -2.831 -7.019 -3.119 1.00 0.00 H new ATOM 0 HA ASN A 56 -2.953 -8.899 -5.226 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -4.179 -8.991 -3.012 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -5.259 -7.739 -3.592 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -5.670 -11.587 -5.031 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -4.302 -11.148 -4.004 1.00 0.00 H new ATOM 900 N ALA A 57 -4.438 -6.035 -5.873 1.00 0.00 N ATOM 901 CA ALA A 57 -5.069 -5.262 -6.994 1.00 0.00 C ATOM 902 C ALA A 57 -4.153 -5.307 -8.226 1.00 0.00 C ATOM 903 O ALA A 57 -4.613 -5.371 -9.349 1.00 0.00 O ATOM 904 CB ALA A 57 -5.285 -3.801 -6.569 1.00 0.00 C ATOM 0 H ALA A 57 -4.245 -5.497 -5.028 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.033 -5.709 -7.237 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.743 -3.248 -7.389 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -5.940 -3.768 -5.698 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.325 -3.349 -6.318 1.00 0.00 H new ATOM 910 N LEU A 58 -2.860 -5.285 -8.025 1.00 0.00 N ATOM 911 CA LEU A 58 -1.912 -5.337 -9.180 1.00 0.00 C ATOM 912 C LEU A 58 -1.564 -6.802 -9.466 1.00 0.00 C ATOM 913 O LEU A 58 -0.668 -7.101 -10.230 1.00 0.00 O ATOM 914 CB LEU A 58 -0.637 -4.579 -8.814 1.00 0.00 C ATOM 915 CG LEU A 58 -0.917 -3.074 -8.691 1.00 0.00 C ATOM 916 CD1 LEU A 58 0.286 -2.412 -8.002 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.132 -2.441 -10.084 1.00 0.00 C ATOM 0 H LEU A 58 -2.418 -5.233 -7.107 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.368 -4.884 -10.060 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.240 -4.958 -7.872 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.125 -4.751 -9.574 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.824 -2.921 -8.106 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.106 -1.341 -7.905 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.424 -2.848 -7.012 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.183 -2.577 -8.599 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.329 -1.375 -9.973 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.238 -2.584 -10.690 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.982 -2.918 -10.573 1.00 0.00 H new ATOM 929 N GLU A 59 -2.267 -7.719 -8.854 1.00 0.00 N ATOM 930 CA GLU A 59 -1.979 -9.164 -9.085 1.00 0.00 C ATOM 931 C GLU A 59 -0.487 -9.426 -8.864 1.00 0.00 C ATOM 932 O GLU A 59 0.072 -10.360 -9.404 1.00 0.00 O ATOM 933 CB GLU A 59 -2.360 -9.537 -10.521 1.00 0.00 C ATOM 934 CG GLU A 59 -3.855 -9.287 -10.719 1.00 0.00 C ATOM 935 CD GLU A 59 -4.319 -9.930 -12.026 1.00 0.00 C ATOM 936 OE1 GLU A 59 -4.288 -11.147 -12.111 1.00 0.00 O ATOM 937 OE2 GLU A 59 -4.700 -9.193 -12.918 1.00 0.00 O ATOM 0 H GLU A 59 -3.029 -7.528 -8.203 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.560 -9.769 -8.389 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -1.782 -8.945 -11.230 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.124 -10.584 -10.713 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.416 -9.700 -9.881 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -4.054 -8.216 -10.739 1.00 0.00 H new ATOM 944 N THR A 60 0.161 -8.601 -8.071 1.00 0.00 N ATOM 945 CA THR A 60 1.624 -8.781 -7.796 1.00 0.00 C ATOM 946 C THR A 60 1.852 -9.060 -6.301 1.00 0.00 C ATOM 947 O THR A 60 0.924 -9.328 -5.562 1.00 0.00 O ATOM 948 CB THR A 60 2.380 -7.511 -8.226 1.00 0.00 C ATOM 949 OG1 THR A 60 3.756 -7.826 -8.383 1.00 0.00 O ATOM 950 CG2 THR A 60 2.228 -6.396 -7.181 1.00 0.00 C ATOM 0 H THR A 60 -0.266 -7.804 -7.599 1.00 0.00 H new ATOM 0 HA THR A 60 1.999 -9.632 -8.364 1.00 0.00 H new ATOM 0 HB THR A 60 1.960 -7.156 -9.167 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.148 -7.247 -9.070 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.772 -5.511 -7.511 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.173 -6.150 -7.063 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.631 -6.735 -6.226 1.00 0.00 H new ATOM 958 N LYS A 61 3.088 -9.006 -5.861 1.00 0.00 N ATOM 959 CA LYS A 61 3.413 -9.274 -4.426 1.00 0.00 C ATOM 960 C LYS A 61 3.749 -7.933 -3.732 1.00 0.00 C ATOM 961 O LYS A 61 4.213 -7.026 -4.389 1.00 0.00 O ATOM 962 CB LYS A 61 4.639 -10.206 -4.371 1.00 0.00 C ATOM 963 CG LYS A 61 4.515 -11.296 -5.445 1.00 0.00 C ATOM 964 CD LYS A 61 4.835 -10.738 -6.862 1.00 0.00 C ATOM 965 CE LYS A 61 5.683 -11.746 -7.636 1.00 0.00 C ATOM 966 NZ LYS A 61 5.148 -13.117 -7.401 1.00 0.00 N ATOM 0 H LYS A 61 3.895 -8.784 -6.445 1.00 0.00 H new ATOM 0 HA LYS A 61 2.568 -9.743 -3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.551 -9.631 -4.528 1.00 0.00 H new ATOM 0 HB3 LYS A 61 4.716 -10.663 -3.384 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.195 -12.116 -5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 61 3.505 -11.706 -5.434 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.909 -10.538 -7.401 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.367 -9.790 -6.778 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.665 -11.513 -8.701 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.723 -11.688 -7.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 5.317 -13.705 -8.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.627 -13.541 -6.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 4.126 -13.064 -7.216 1.00 0.00 H new ATOM 980 N PRO A 62 3.522 -7.825 -2.435 1.00 0.00 N ATOM 981 CA PRO A 62 3.822 -6.570 -1.715 1.00 0.00 C ATOM 982 C PRO A 62 5.324 -6.241 -1.820 1.00 0.00 C ATOM 983 O PRO A 62 5.730 -5.109 -1.654 1.00 0.00 O ATOM 984 CB PRO A 62 3.388 -6.828 -0.252 1.00 0.00 C ATOM 985 CG PRO A 62 2.965 -8.321 -0.155 1.00 0.00 C ATOM 986 CD PRO A 62 2.958 -8.898 -1.588 1.00 0.00 C ATOM 0 HA PRO A 62 3.296 -5.711 -2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.206 -6.614 0.436 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.560 -6.175 0.025 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.658 -8.875 0.478 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.978 -8.411 0.299 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.557 -9.806 -1.651 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.948 -9.160 -1.903 1.00 0.00 H new ATOM 994 N GLU A 63 6.150 -7.219 -2.087 1.00 0.00 N ATOM 995 CA GLU A 63 7.616 -6.952 -2.199 1.00 0.00 C ATOM 996 C GLU A 63 7.879 -5.956 -3.335 1.00 0.00 C ATOM 997 O GLU A 63 8.974 -5.454 -3.491 1.00 0.00 O ATOM 998 CB GLU A 63 8.365 -8.276 -2.455 1.00 0.00 C ATOM 999 CG GLU A 63 8.399 -8.618 -3.958 1.00 0.00 C ATOM 1000 CD GLU A 63 8.600 -10.126 -4.141 1.00 0.00 C ATOM 1001 OE1 GLU A 63 9.646 -10.619 -3.747 1.00 0.00 O ATOM 1002 OE2 GLU A 63 7.704 -10.759 -4.672 1.00 0.00 O ATOM 0 H GLU A 63 5.874 -8.190 -2.232 1.00 0.00 H new ATOM 0 HA GLU A 63 7.979 -6.518 -1.267 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.383 -8.200 -2.074 1.00 0.00 H new ATOM 0 HB3 GLU A 63 7.879 -9.083 -1.907 1.00 0.00 H new ATOM 0 HG2 GLU A 63 7.469 -8.305 -4.433 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.206 -8.072 -4.447 1.00 0.00 H new ATOM 1009 N VAL A 64 6.888 -5.681 -4.140 1.00 0.00 N ATOM 1010 CA VAL A 64 7.083 -4.731 -5.280 1.00 0.00 C ATOM 1011 C VAL A 64 6.726 -3.318 -4.848 1.00 0.00 C ATOM 1012 O VAL A 64 7.352 -2.363 -5.258 1.00 0.00 O ATOM 1013 CB VAL A 64 6.170 -5.143 -6.434 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.487 -4.309 -7.682 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.393 -6.620 -6.732 1.00 0.00 C ATOM 0 H VAL A 64 5.950 -6.072 -4.059 1.00 0.00 H new ATOM 0 HA VAL A 64 8.126 -4.758 -5.595 1.00 0.00 H new ATOM 0 HB VAL A 64 5.130 -4.972 -6.156 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.830 -4.611 -8.498 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.331 -3.253 -7.463 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.525 -4.470 -7.973 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.747 -6.927 -7.554 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.435 -6.782 -7.009 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.157 -7.210 -5.846 1.00 0.00 H new ATOM 1025 N ILE A 65 5.731 -3.168 -4.015 1.00 0.00 N ATOM 1026 CA ILE A 65 5.350 -1.796 -3.569 1.00 0.00 C ATOM 1027 C ILE A 65 6.164 -1.410 -2.325 1.00 0.00 C ATOM 1028 O ILE A 65 6.485 -0.255 -2.132 1.00 0.00 O ATOM 1029 CB ILE A 65 3.851 -1.732 -3.246 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.009 -2.161 -4.483 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.501 -0.291 -2.864 1.00 0.00 C ATOM 1032 CD1 ILE A 65 2.721 -3.668 -4.434 1.00 0.00 C ATOM 0 H ILE A 65 5.171 -3.927 -3.627 1.00 0.00 H new ATOM 0 HA ILE A 65 5.564 -1.095 -4.376 1.00 0.00 H new ATOM 0 HB ILE A 65 3.625 -2.411 -2.424 1.00 0.00 H new ATOM 0 HG12 ILE A 65 2.072 -1.605 -4.504 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.546 -1.916 -5.400 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.438 -0.224 -2.630 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.084 0.006 -1.992 1.00 0.00 H new ATOM 0 HG23 ILE A 65 3.732 0.373 -3.697 1.00 0.00 H new ATOM 0 HD11 ILE A 65 2.131 -3.954 -5.305 1.00 0.00 H new ATOM 0 HD12 ILE A 65 3.662 -4.218 -4.436 1.00 0.00 H new ATOM 0 HD13 ILE A 65 2.165 -3.903 -3.526 1.00 0.00 H new ATOM 1044 N TRP A 66 6.516 -2.353 -1.480 1.00 0.00 N ATOM 1045 CA TRP A 66 7.319 -2.020 -0.249 1.00 0.00 C ATOM 1046 C TRP A 66 8.568 -2.918 -0.162 1.00 0.00 C ATOM 1047 O TRP A 66 8.613 -3.819 0.649 1.00 0.00 O ATOM 1048 CB TRP A 66 6.444 -2.231 0.996 1.00 0.00 C ATOM 1049 CG TRP A 66 5.384 -1.179 1.018 1.00 0.00 C ATOM 1050 CD1 TRP A 66 5.567 0.104 1.419 1.00 0.00 C ATOM 1051 CD2 TRP A 66 3.990 -1.286 0.602 1.00 0.00 C ATOM 1052 NE1 TRP A 66 4.372 0.792 1.282 1.00 0.00 N ATOM 1053 CE2 TRP A 66 3.369 -0.017 0.782 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.206 -2.349 0.092 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.018 0.188 0.464 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 1.849 -2.143 -0.231 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.256 -0.878 -0.045 1.00 0.00 C ATOM 0 H TRP A 66 6.283 -3.340 -1.587 1.00 0.00 H new ATOM 0 HA TRP A 66 7.641 -0.980 -0.304 1.00 0.00 H new ATOM 0 HB2 TRP A 66 5.992 -3.223 0.977 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.052 -2.175 1.899 1.00 0.00 H new ATOM 0 HD1 TRP A 66 6.493 0.521 1.785 1.00 0.00 H new ATOM 0 HE1 TRP A 66 4.248 1.776 1.521 1.00 0.00 H new ATOM 0 HE3 TRP A 66 3.650 -3.323 -0.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 1.566 1.158 0.609 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 1.261 -2.959 -0.623 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.216 -0.728 -0.294 1.00 0.00 H new ATOM 1068 N PRO A 67 9.562 -2.647 -0.991 1.00 0.00 N ATOM 1069 CA PRO A 67 10.815 -3.430 -0.985 1.00 0.00 C ATOM 1070 C PRO A 67 11.596 -3.108 0.296 1.00 0.00 C ATOM 1071 O PRO A 67 12.537 -3.790 0.654 1.00 0.00 O ATOM 1072 CB PRO A 67 11.588 -2.948 -2.235 1.00 0.00 C ATOM 1073 CG PRO A 67 10.846 -1.694 -2.782 1.00 0.00 C ATOM 1074 CD PRO A 67 9.522 -1.560 -2.001 1.00 0.00 C ATOM 0 HA PRO A 67 10.650 -4.507 -1.008 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.619 -2.703 -1.979 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.625 -3.733 -2.990 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.458 -0.801 -2.655 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.652 -1.799 -3.850 1.00 0.00 H new ATOM 0 HD2 PRO A 67 9.441 -0.582 -1.526 1.00 0.00 H new ATOM 0 HD3 PRO A 67 8.661 -1.666 -2.661 1.00 0.00 H new