USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 350 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 Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN :FLIP amide:sc= -0.201 F(o=-1.3!,f=-0.2) USER MOD Single : A 28 HIS : no HD1:sc= -1.22 K(o=-1.2,f=-2.1!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN :FLIP amide:sc= -0.486! F(o=-1.8,f=-0.49!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -1.26 F(o=-2.7!,f=-1.3) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot -130:sc= -0.675! USER MOD Single : A 43 HIS : no HE2:sc= -3.45! C(o=-3.4!,f=-8.3!) USER MOD Single : A 45 GLN : amide:sc= -2.41! C(o=-2.4!,f=-2.4!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.11 USER MOD Single : A 48 MET CE :methyl 161:sc= -0.0247 (180deg=-0.454) USER MOD Single : A 52 ASN : amide:sc= -1.23! C(o=-1.2!,f=-2!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N TYR A 4 -5.262 -3.750 5.620 1.00 0.46 N ATOM 36 CA TYR A 4 -5.918 -5.096 5.629 1.00 0.28 C ATOM 37 C TYR A 4 -6.183 -5.634 7.049 1.00 0.25 C ATOM 38 O TYR A 4 -5.444 -5.362 7.976 1.00 0.29 O ATOM 39 CB TYR A 4 -5.025 -6.089 4.869 1.00 0.35 C ATOM 40 CG TYR A 4 -5.649 -6.419 3.507 1.00 0.35 C ATOM 41 CD1 TYR A 4 -6.916 -6.953 3.432 1.00 0.72 C ATOM 42 CD2 TYR A 4 -4.956 -6.186 2.332 1.00 0.74 C ATOM 43 CE1 TYR A 4 -7.487 -7.246 2.209 1.00 1.17 C ATOM 44 CE2 TYR A 4 -5.525 -6.480 1.111 1.00 1.22 C ATOM 45 CZ TYR A 4 -6.795 -7.012 1.039 1.00 1.38 C ATOM 46 OH TYR A 4 -7.364 -7.309 -0.182 1.00 1.91 O ATOM 0 HA TYR A 4 -6.889 -4.986 5.147 1.00 0.28 H new ATOM 0 HB2 TYR A 4 -4.031 -5.664 4.730 1.00 0.35 H new ATOM 0 HB3 TYR A 4 -4.903 -7.001 5.453 1.00 0.35 H new ATOM 0 HD1 TYR A 4 -7.469 -7.145 4.339 1.00 0.72 H new ATOM 0 HD2 TYR A 4 -3.960 -5.770 2.372 1.00 0.74 H new ATOM 0 HE1 TYR A 4 -8.483 -7.662 2.168 1.00 1.17 H new ATOM 0 HE2 TYR A 4 -4.971 -6.292 0.203 1.00 1.22 H new ATOM 0 HH TYR A 4 -6.737 -7.079 -0.900 1.00 1.91 H new ATOM 56 N VAL A 5 -7.242 -6.401 7.167 1.00 0.17 N ATOM 57 CA VAL A 5 -7.626 -7.004 8.484 1.00 0.14 C ATOM 58 C VAL A 5 -8.057 -8.452 8.267 1.00 0.12 C ATOM 59 O VAL A 5 -7.775 -9.034 7.241 1.00 0.10 O ATOM 60 CB VAL A 5 -8.837 -6.273 9.051 1.00 0.13 C ATOM 61 CG1 VAL A 5 -8.563 -4.763 9.142 1.00 0.21 C ATOM 62 CG2 VAL A 5 -10.019 -6.530 8.121 1.00 0.13 C ATOM 0 H VAL A 5 -7.865 -6.638 6.395 1.00 0.17 H new ATOM 0 HA VAL A 5 -6.773 -6.935 9.159 1.00 0.14 H new ATOM 0 HB VAL A 5 -9.053 -6.637 10.056 1.00 0.13 H new ATOM 0 HG11 VAL A 5 -9.439 -4.258 9.549 1.00 0.21 H new ATOM 0 HG12 VAL A 5 -7.707 -4.587 9.794 1.00 0.21 H new ATOM 0 HG13 VAL A 5 -8.348 -4.372 8.148 1.00 0.21 H new ATOM 0 HG21 VAL A 5 -10.901 -6.017 8.504 1.00 0.13 H new ATOM 0 HG22 VAL A 5 -9.786 -6.156 7.124 1.00 0.13 H new ATOM 0 HG23 VAL A 5 -10.215 -7.601 8.070 1.00 0.13 H new ATOM 72 N GLN A 6 -8.710 -9.005 9.250 1.00 0.17 N ATOM 73 CA GLN A 6 -9.191 -10.413 9.142 1.00 0.15 C ATOM 74 C GLN A 6 -10.503 -10.520 9.867 1.00 0.15 C ATOM 75 O GLN A 6 -10.544 -10.674 11.063 1.00 0.15 O ATOM 76 CB GLN A 6 -8.236 -11.415 9.779 1.00 0.14 C ATOM 77 CG GLN A 6 -6.794 -11.113 9.386 1.00 0.14 C ATOM 78 CD GLN A 6 -5.943 -12.372 9.611 1.00 0.18 C ATOM 79 OE1 GLN A 6 -6.456 -13.547 9.335 1.00 0.32 O flip ATOM 80 NE2 GLN A 6 -4.806 -12.299 10.034 1.00 0.42 N flip ATOM 0 H GLN A 6 -8.933 -8.540 10.130 1.00 0.17 H new ATOM 0 HA GLN A 6 -9.274 -10.648 8.081 1.00 0.15 H new ATOM 0 HB2 GLN A 6 -8.337 -11.381 10.864 1.00 0.14 H new ATOM 0 HB3 GLN A 6 -8.499 -12.425 9.466 1.00 0.14 H new ATOM 0 HG2 GLN A 6 -6.744 -10.806 8.341 1.00 0.14 H new ATOM 0 HG3 GLN A 6 -6.407 -10.285 9.980 1.00 0.14 H new ATOM 0 HE21 GLN A 6 -4.400 -11.389 10.251 1.00 0.42 H new ATOM 0 HE22 GLN A 6 -4.258 -13.148 10.172 1.00 0.42 H new ATOM 89 N ALA A 7 -11.543 -10.439 9.113 1.00 0.15 N ATOM 90 CA ALA A 7 -12.901 -10.522 9.693 1.00 0.13 C ATOM 91 C ALA A 7 -12.944 -11.271 11.033 1.00 0.12 C ATOM 92 O ALA A 7 -12.667 -12.450 11.101 1.00 0.09 O ATOM 93 CB ALA A 7 -13.776 -11.249 8.685 1.00 0.13 C ATOM 0 H ALA A 7 -11.515 -10.317 8.101 1.00 0.15 H new ATOM 0 HA ALA A 7 -13.251 -9.510 9.896 1.00 0.13 H new ATOM 0 HB1 ALA A 7 -14.790 -11.331 9.076 1.00 0.13 H new ATOM 0 HB2 ALA A 7 -13.792 -10.691 7.749 1.00 0.13 H new ATOM 0 HB3 ALA A 7 -13.374 -12.246 8.506 1.00 0.13 H new ATOM 99 N LEU A 8 -13.292 -10.554 12.073 1.00 0.23 N ATOM 100 CA LEU A 8 -13.366 -11.179 13.421 1.00 0.22 C ATOM 101 C LEU A 8 -14.467 -12.225 13.433 1.00 0.23 C ATOM 102 O LEU A 8 -14.323 -13.288 14.003 1.00 0.10 O ATOM 103 CB LEU A 8 -13.709 -10.081 14.437 1.00 0.34 C ATOM 104 CG LEU A 8 -13.399 -10.571 15.858 1.00 0.84 C ATOM 105 CD1 LEU A 8 -11.888 -10.780 16.022 1.00 1.94 C ATOM 106 CD2 LEU A 8 -13.867 -9.515 16.863 1.00 1.56 C ATOM 0 H LEU A 8 -13.527 -9.562 12.042 1.00 0.23 H new ATOM 0 HA LEU A 8 -12.416 -11.651 13.671 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -13.135 -9.180 14.220 1.00 0.34 H new ATOM 0 HB3 LEU A 8 -14.763 -9.815 14.356 1.00 0.34 H new ATOM 0 HG LEU A 8 -13.915 -11.515 16.034 1.00 0.84 H new ATOM 0 HD11 LEU A 8 -11.676 -11.128 17.033 1.00 1.94 H new ATOM 0 HD12 LEU A 8 -11.543 -11.523 15.303 1.00 1.94 H new ATOM 0 HD13 LEU A 8 -11.369 -9.838 15.846 1.00 1.94 H new ATOM 0 HD21 LEU A 8 -13.650 -9.855 17.876 1.00 1.56 H new ATOM 0 HD22 LEU A 8 -13.344 -8.577 16.676 1.00 1.56 H new ATOM 0 HD23 LEU A 8 -14.940 -9.360 16.754 1.00 1.56 H new ATOM 118 N PHE A 9 -15.557 -11.882 12.811 1.00 0.46 N ATOM 119 CA PHE A 9 -16.698 -12.820 12.750 1.00 0.57 C ATOM 120 C PHE A 9 -17.420 -12.646 11.446 1.00 0.49 C ATOM 121 O PHE A 9 -17.005 -11.907 10.574 1.00 0.45 O ATOM 122 CB PHE A 9 -17.704 -12.512 13.861 1.00 0.71 C ATOM 123 CG PHE A 9 -17.766 -13.691 14.831 1.00 0.96 C ATOM 124 CD1 PHE A 9 -18.644 -14.736 14.606 1.00 1.00 C ATOM 125 CD2 PHE A 9 -16.939 -13.735 15.939 1.00 1.17 C ATOM 126 CE1 PHE A 9 -18.694 -15.807 15.473 1.00 1.25 C ATOM 127 CE2 PHE A 9 -16.989 -14.808 16.807 1.00 1.41 C ATOM 128 CZ PHE A 9 -17.867 -15.843 16.574 1.00 1.45 C ATOM 0 H PHE A 9 -15.703 -10.988 12.342 1.00 0.46 H new ATOM 0 HA PHE A 9 -16.308 -13.832 12.858 1.00 0.57 H new ATOM 0 HB2 PHE A 9 -17.411 -11.606 14.391 1.00 0.71 H new ATOM 0 HB3 PHE A 9 -18.689 -12.327 13.433 1.00 0.71 H new ATOM 0 HD1 PHE A 9 -19.295 -14.713 13.745 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -16.250 -12.925 16.126 1.00 1.17 H new ATOM 0 HE1 PHE A 9 -19.382 -16.619 15.289 1.00 1.25 H new ATOM 0 HE2 PHE A 9 -16.339 -14.835 17.669 1.00 1.41 H new ATOM 0 HZ PHE A 9 -17.907 -16.682 17.253 1.00 1.45 H new ATOM 138 N ASP A 10 -18.478 -13.341 11.347 1.00 0.53 N ATOM 139 CA ASP A 10 -19.280 -13.261 10.131 1.00 0.47 C ATOM 140 C ASP A 10 -20.017 -11.942 10.160 1.00 0.37 C ATOM 141 O ASP A 10 -20.683 -11.641 11.130 1.00 0.37 O ATOM 142 CB ASP A 10 -20.280 -14.402 10.161 1.00 0.42 C ATOM 143 CG ASP A 10 -19.810 -15.460 11.162 1.00 0.48 C ATOM 144 OD1 ASP A 10 -18.697 -15.926 10.977 1.00 0.40 O ATOM 145 OD2 ASP A 10 -20.590 -15.745 12.055 1.00 0.60 O ATOM 0 H ASP A 10 -18.833 -13.973 12.065 1.00 0.53 H new ATOM 0 HA ASP A 10 -18.666 -13.329 9.233 1.00 0.47 H new ATOM 0 HB2 ASP A 10 -21.265 -14.030 10.443 1.00 0.42 H new ATOM 0 HB3 ASP A 10 -20.377 -14.842 9.168 1.00 0.42 H new ATOM 150 N PHE A 11 -19.899 -11.183 9.109 1.00 0.30 N ATOM 151 CA PHE A 11 -20.599 -9.873 9.096 1.00 0.25 C ATOM 152 C PHE A 11 -21.695 -9.761 8.066 1.00 0.08 C ATOM 153 O PHE A 11 -21.423 -9.598 6.893 1.00 0.02 O ATOM 154 CB PHE A 11 -19.601 -8.774 8.752 1.00 0.32 C ATOM 155 CG PHE A 11 -20.380 -7.459 8.760 1.00 0.32 C ATOM 156 CD1 PHE A 11 -20.906 -6.978 9.943 1.00 0.36 C ATOM 157 CD2 PHE A 11 -20.621 -6.763 7.586 1.00 0.29 C ATOM 158 CE1 PHE A 11 -21.660 -5.828 9.957 1.00 0.38 C ATOM 159 CE2 PHE A 11 -21.375 -5.609 7.605 1.00 0.31 C ATOM 160 CZ PHE A 11 -21.894 -5.143 8.786 1.00 0.37 C ATOM 0 H PHE A 11 -19.359 -11.407 8.273 1.00 0.30 H new ATOM 0 HA PHE A 11 -21.040 -9.778 10.088 1.00 0.25 H new ATOM 0 HB2 PHE A 11 -18.788 -8.747 9.478 1.00 0.32 H new ATOM 0 HB3 PHE A 11 -19.150 -8.952 7.776 1.00 0.32 H new ATOM 0 HD1 PHE A 11 -20.724 -7.510 10.865 1.00 0.36 H new ATOM 0 HD2 PHE A 11 -20.217 -7.126 6.653 1.00 0.29 H new ATOM 0 HE1 PHE A 11 -22.069 -5.462 10.887 1.00 0.38 H new ATOM 0 HE2 PHE A 11 -21.558 -5.070 6.687 1.00 0.31 H new ATOM 0 HZ PHE A 11 -22.486 -4.240 8.797 1.00 0.37 H new ATOM 170 N ASP A 12 -22.915 -9.848 8.504 1.00 0.11 N ATOM 171 CA ASP A 12 -23.992 -9.724 7.511 1.00 0.19 C ATOM 172 C ASP A 12 -24.252 -8.234 7.371 1.00 0.38 C ATOM 173 O ASP A 12 -24.153 -7.525 8.351 1.00 0.68 O ATOM 174 CB ASP A 12 -25.299 -10.340 7.998 1.00 0.30 C ATOM 175 CG ASP A 12 -25.329 -11.827 7.638 1.00 0.37 C ATOM 176 OD1 ASP A 12 -25.157 -12.102 6.461 1.00 1.55 O ATOM 177 OD2 ASP A 12 -25.520 -12.603 8.559 1.00 1.82 O ATOM 0 H ASP A 12 -23.201 -9.994 9.472 1.00 0.11 H new ATOM 0 HA ASP A 12 -23.691 -10.226 6.591 1.00 0.19 H new ATOM 0 HB2 ASP A 12 -25.393 -10.214 9.077 1.00 0.30 H new ATOM 0 HB3 ASP A 12 -26.147 -9.828 7.543 1.00 0.30 H new ATOM 247 N GLU A 18 -23.942 -2.077 1.824 1.00 0.20 N ATOM 248 CA GLU A 18 -22.761 -2.192 2.689 1.00 0.26 C ATOM 249 C GLU A 18 -22.071 -3.530 2.436 1.00 0.23 C ATOM 250 O GLU A 18 -22.587 -4.389 1.749 1.00 0.19 O ATOM 251 CB GLU A 18 -23.257 -2.055 4.131 1.00 0.37 C ATOM 252 CG GLU A 18 -22.824 -3.237 4.961 1.00 0.29 C ATOM 253 CD GLU A 18 -23.278 -3.053 6.405 1.00 0.33 C ATOM 254 OE1 GLU A 18 -22.550 -2.393 7.119 1.00 0.88 O ATOM 255 OE2 GLU A 18 -24.321 -3.578 6.717 1.00 0.36 O ATOM 0 HA GLU A 18 -22.022 -1.417 2.485 1.00 0.26 H new ATOM 0 HB2 GLU A 18 -22.868 -1.136 4.568 1.00 0.37 H new ATOM 0 HB3 GLU A 18 -24.344 -1.977 4.140 1.00 0.37 H new ATOM 0 HG2 GLU A 18 -23.248 -4.154 4.552 1.00 0.29 H new ATOM 0 HG3 GLU A 18 -21.740 -3.342 4.922 1.00 0.29 H new ATOM 262 N LEU A 19 -20.920 -3.665 3.001 1.00 0.29 N ATOM 263 CA LEU A 19 -20.144 -4.895 2.841 1.00 0.30 C ATOM 264 C LEU A 19 -20.728 -6.085 3.612 1.00 0.23 C ATOM 265 O LEU A 19 -21.458 -5.929 4.565 1.00 0.28 O ATOM 266 CB LEU A 19 -18.769 -4.572 3.420 1.00 0.35 C ATOM 267 CG LEU A 19 -17.725 -5.459 2.775 1.00 0.52 C ATOM 268 CD1 LEU A 19 -17.581 -5.114 1.293 1.00 1.08 C ATOM 269 CD2 LEU A 19 -16.386 -5.233 3.481 1.00 0.29 C ATOM 0 H LEU A 19 -20.477 -2.953 3.581 1.00 0.29 H new ATOM 0 HA LEU A 19 -20.133 -5.188 1.791 1.00 0.30 H new ATOM 0 HB2 LEU A 19 -18.527 -3.523 3.246 1.00 0.35 H new ATOM 0 HB3 LEU A 19 -18.773 -4.724 4.499 1.00 0.35 H new ATOM 0 HG LEU A 19 -18.029 -6.502 2.865 1.00 0.52 H new ATOM 0 HD11 LEU A 19 -16.827 -5.759 0.841 1.00 1.08 H new ATOM 0 HD12 LEU A 19 -18.536 -5.264 0.790 1.00 1.08 H new ATOM 0 HD13 LEU A 19 -17.277 -4.072 1.190 1.00 1.08 H new ATOM 0 HD21 LEU A 19 -15.624 -5.866 3.027 1.00 0.29 H new ATOM 0 HD22 LEU A 19 -16.095 -4.187 3.383 1.00 0.29 H new ATOM 0 HD23 LEU A 19 -16.484 -5.485 4.537 1.00 0.29 H new ATOM 281 N GLY A 20 -20.396 -7.257 3.134 1.00 0.29 N ATOM 282 CA GLY A 20 -20.872 -8.523 3.769 1.00 0.27 C ATOM 283 C GLY A 20 -19.792 -9.593 3.561 1.00 0.28 C ATOM 284 O GLY A 20 -19.499 -9.946 2.435 1.00 0.42 O ATOM 0 H GLY A 20 -19.804 -7.392 2.315 1.00 0.29 H new ATOM 0 HA2 GLY A 20 -21.057 -8.370 4.832 1.00 0.27 H new ATOM 0 HA3 GLY A 20 -21.815 -8.842 3.324 1.00 0.27 H new ATOM 288 N PHE A 21 -19.216 -10.092 4.636 1.00 0.17 N ATOM 289 CA PHE A 21 -18.155 -11.133 4.470 1.00 0.19 C ATOM 290 C PHE A 21 -18.251 -12.258 5.505 1.00 0.24 C ATOM 291 O PHE A 21 -19.220 -12.362 6.227 1.00 0.28 O ATOM 292 CB PHE A 21 -16.801 -10.446 4.620 1.00 0.18 C ATOM 293 CG PHE A 21 -16.851 -9.487 5.805 1.00 0.21 C ATOM 294 CD1 PHE A 21 -17.377 -8.233 5.641 1.00 0.17 C ATOM 295 CD2 PHE A 21 -16.313 -9.845 7.025 1.00 0.29 C ATOM 296 CE1 PHE A 21 -17.367 -7.331 6.682 1.00 0.22 C ATOM 297 CE2 PHE A 21 -16.289 -8.938 8.077 1.00 0.32 C ATOM 298 CZ PHE A 21 -16.824 -7.682 7.901 1.00 0.29 C ATOM 0 H PHE A 21 -19.431 -9.828 5.598 1.00 0.17 H new ATOM 0 HA PHE A 21 -18.283 -11.590 3.489 1.00 0.19 H new ATOM 0 HB2 PHE A 21 -16.018 -11.189 4.772 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -16.553 -9.903 3.708 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -17.802 -7.950 4.690 1.00 0.17 H new ATOM 0 HD2 PHE A 21 -15.908 -10.837 7.162 1.00 0.29 H new ATOM 0 HE1 PHE A 21 -17.786 -6.345 6.544 1.00 0.22 H new ATOM 0 HE2 PHE A 21 -15.854 -9.216 9.026 1.00 0.32 H new ATOM 0 HZ PHE A 21 -16.819 -6.973 8.715 1.00 0.29 H new ATOM 308 N ARG A 22 -17.222 -13.079 5.546 1.00 0.27 N ATOM 309 CA ARG A 22 -17.207 -14.212 6.512 1.00 0.34 C ATOM 310 C ARG A 22 -15.869 -14.333 7.249 1.00 0.20 C ATOM 311 O ARG A 22 -14.830 -14.310 6.623 1.00 0.17 O ATOM 312 CB ARG A 22 -17.405 -15.511 5.717 1.00 0.50 C ATOM 313 CG ARG A 22 -18.841 -15.591 5.174 1.00 0.94 C ATOM 314 CD ARG A 22 -19.646 -16.647 5.956 1.00 1.33 C ATOM 315 NE ARG A 22 -20.932 -16.926 5.249 1.00 2.00 N ATOM 316 CZ ARG A 22 -21.362 -16.110 4.326 1.00 2.60 C ATOM 317 NH1 ARG A 22 -20.951 -16.272 3.099 1.00 3.33 N ATOM 318 NH2 ARG A 22 -22.194 -15.164 4.660 1.00 2.80 N ATOM 0 H ARG A 22 -16.397 -13.007 4.950 1.00 0.27 H new ATOM 0 HA ARG A 22 -17.993 -14.036 7.246 1.00 0.34 H new ATOM 0 HB2 ARG A 22 -16.694 -15.552 4.892 1.00 0.50 H new ATOM 0 HB3 ARG A 22 -17.202 -16.371 6.356 1.00 0.50 H new ATOM 0 HG2 ARG A 22 -19.325 -14.618 5.259 1.00 0.94 H new ATOM 0 HG3 ARG A 22 -18.824 -15.847 4.115 1.00 0.94 H new ATOM 0 HD2 ARG A 22 -19.065 -17.565 6.050 1.00 1.33 H new ATOM 0 HD3 ARG A 22 -19.845 -16.291 6.967 1.00 1.33 H new ATOM 0 HE ARG A 22 -21.475 -17.756 5.488 1.00 2.00 H new ATOM 0 HH11 ARG A 22 -20.304 -17.027 2.874 1.00 3.33 H new ATOM 0 HH12 ARG A 22 -21.277 -15.643 2.365 1.00 3.33 H new ATOM 0 HH21 ARG A 22 -22.498 -15.071 5.629 1.00 2.80 H new ATOM 0 HH22 ARG A 22 -22.541 -14.517 3.952 1.00 2.80 H new ATOM 332 N ARG A 23 -15.933 -14.433 8.568 1.00 0.22 N ATOM 333 CA ARG A 23 -14.727 -14.566 9.407 1.00 0.10 C ATOM 334 C ARG A 23 -13.507 -15.024 8.621 1.00 0.05 C ATOM 335 O ARG A 23 -13.581 -15.906 7.791 1.00 0.15 O ATOM 336 CB ARG A 23 -15.083 -15.662 10.424 1.00 0.17 C ATOM 337 CG ARG A 23 -14.483 -15.370 11.794 1.00 0.34 C ATOM 338 CD ARG A 23 -13.150 -16.104 11.967 1.00 2.09 C ATOM 339 NE ARG A 23 -13.411 -17.396 12.669 1.00 1.93 N ATOM 340 CZ ARG A 23 -12.627 -18.417 12.458 1.00 2.06 C ATOM 341 NH1 ARG A 23 -11.522 -18.243 11.787 1.00 2.63 N ATOM 342 NH2 ARG A 23 -12.975 -19.582 12.937 1.00 1.67 N ATOM 0 H ARG A 23 -16.807 -14.426 9.093 1.00 0.22 H new ATOM 0 HA ARG A 23 -14.469 -13.603 9.848 1.00 0.10 H new ATOM 0 HB2 ARG A 23 -16.167 -15.742 10.510 1.00 0.17 H new ATOM 0 HB3 ARG A 23 -14.720 -16.625 10.065 1.00 0.17 H new ATOM 0 HG2 ARG A 23 -14.331 -14.297 11.909 1.00 0.34 H new ATOM 0 HG3 ARG A 23 -15.178 -15.679 12.575 1.00 0.34 H new ATOM 0 HD2 ARG A 23 -12.689 -16.286 10.996 1.00 2.09 H new ATOM 0 HD3 ARG A 23 -12.453 -15.494 12.542 1.00 2.09 H new ATOM 0 HE ARG A 23 -14.199 -17.480 13.311 1.00 1.93 H new ATOM 0 HH11 ARG A 23 -11.280 -17.317 11.434 1.00 2.63 H new ATOM 0 HH12 ARG A 23 -10.900 -19.033 11.615 1.00 2.63 H new ATOM 0 HH21 ARG A 23 -13.844 -19.678 13.463 1.00 1.67 H new ATOM 0 HH22 ARG A 23 -12.378 -20.395 12.785 1.00 1.67 H new ATOM 356 N GLY A 24 -12.414 -14.413 8.921 1.00 0.09 N ATOM 357 CA GLY A 24 -11.151 -14.774 8.216 1.00 0.20 C ATOM 358 C GLY A 24 -11.061 -13.973 6.922 1.00 0.19 C ATOM 359 O GLY A 24 -9.994 -13.780 6.375 1.00 0.33 O ATOM 0 H GLY A 24 -12.328 -13.677 9.622 1.00 0.09 H new ATOM 0 HA2 GLY A 24 -10.291 -14.562 8.851 1.00 0.20 H new ATOM 0 HA3 GLY A 24 -11.132 -15.842 8.000 1.00 0.20 H new ATOM 363 N ASP A 25 -12.196 -13.513 6.461 1.00 0.08 N ATOM 364 CA ASP A 25 -12.193 -12.724 5.212 1.00 0.12 C ATOM 365 C ASP A 25 -11.424 -11.444 5.460 1.00 0.07 C ATOM 366 O ASP A 25 -11.764 -10.676 6.338 1.00 0.16 O ATOM 367 CB ASP A 25 -13.637 -12.375 4.837 1.00 0.16 C ATOM 368 CG ASP A 25 -14.234 -13.509 3.999 1.00 0.25 C ATOM 369 OD1 ASP A 25 -14.071 -14.642 4.420 1.00 0.34 O ATOM 370 OD2 ASP A 25 -14.820 -13.177 2.981 1.00 0.33 O ATOM 0 H ASP A 25 -13.109 -13.652 6.895 1.00 0.08 H new ATOM 0 HA ASP A 25 -11.732 -13.293 4.405 1.00 0.12 H new ATOM 0 HB2 ASP A 25 -14.231 -12.222 5.738 1.00 0.16 H new ATOM 0 HB3 ASP A 25 -13.663 -11.441 4.276 1.00 0.16 H new ATOM 375 N PHE A 26 -10.401 -11.235 4.697 1.00 0.09 N ATOM 376 CA PHE A 26 -9.611 -10.019 4.888 1.00 0.12 C ATOM 377 C PHE A 26 -10.280 -8.783 4.300 1.00 0.13 C ATOM 378 O PHE A 26 -10.388 -8.645 3.098 1.00 0.17 O ATOM 379 CB PHE A 26 -8.283 -10.238 4.177 1.00 0.16 C ATOM 380 CG PHE A 26 -7.637 -11.537 4.663 1.00 0.30 C ATOM 381 CD1 PHE A 26 -7.988 -12.757 4.112 1.00 0.42 C ATOM 382 CD2 PHE A 26 -6.686 -11.501 5.662 1.00 0.58 C ATOM 383 CE1 PHE A 26 -7.395 -13.923 4.557 1.00 0.70 C ATOM 384 CE2 PHE A 26 -6.094 -12.665 6.110 1.00 0.81 C ATOM 385 CZ PHE A 26 -6.447 -13.875 5.557 1.00 0.85 C ATOM 0 H PHE A 26 -10.084 -11.856 3.953 1.00 0.09 H new ATOM 0 HA PHE A 26 -9.495 -9.841 5.957 1.00 0.12 H new ATOM 0 HB2 PHE A 26 -8.441 -10.282 3.099 1.00 0.16 H new ATOM 0 HB3 PHE A 26 -7.616 -9.397 4.367 1.00 0.16 H new ATOM 0 HD1 PHE A 26 -8.731 -12.798 3.329 1.00 0.42 H new ATOM 0 HD2 PHE A 26 -6.402 -10.554 6.097 1.00 0.58 H new ATOM 0 HE1 PHE A 26 -7.674 -14.871 4.122 1.00 0.70 H new ATOM 0 HE2 PHE A 26 -5.353 -12.626 6.895 1.00 0.81 H new ATOM 0 HZ PHE A 26 -5.982 -14.785 5.906 1.00 0.85 H new ATOM 395 N ILE A 27 -10.730 -7.909 5.162 1.00 0.10 N ATOM 396 CA ILE A 27 -11.384 -6.684 4.669 1.00 0.13 C ATOM 397 C ILE A 27 -10.295 -5.744 4.170 1.00 0.17 C ATOM 398 O ILE A 27 -9.213 -5.739 4.718 1.00 0.20 O ATOM 399 CB ILE A 27 -12.152 -5.997 5.843 1.00 0.13 C ATOM 400 CG1 ILE A 27 -13.582 -5.793 5.455 1.00 0.12 C ATOM 401 CG2 ILE A 27 -11.552 -4.604 6.134 1.00 0.16 C ATOM 402 CD1 ILE A 27 -14.274 -7.134 5.658 1.00 0.15 C ATOM 0 H ILE A 27 -10.669 -7.998 6.176 1.00 0.10 H new ATOM 0 HA ILE A 27 -12.087 -6.922 3.870 1.00 0.13 H new ATOM 0 HB ILE A 27 -12.071 -6.637 6.722 1.00 0.13 H new ATOM 0 HG12 ILE A 27 -14.045 -5.020 6.068 1.00 0.12 H new ATOM 0 HG13 ILE A 27 -13.661 -5.467 4.418 1.00 0.12 H new ATOM 0 HG21 ILE A 27 -12.097 -4.137 6.954 1.00 0.16 H new ATOM 0 HG22 ILE A 27 -10.503 -4.710 6.410 1.00 0.16 H new ATOM 0 HG23 ILE A 27 -11.632 -3.980 5.244 1.00 0.16 H new ATOM 0 HD11 ILE A 27 -15.326 -7.045 5.389 1.00 0.15 H new ATOM 0 HD12 ILE A 27 -13.801 -7.887 5.027 1.00 0.15 H new ATOM 0 HD13 ILE A 27 -14.191 -7.432 6.703 1.00 0.15 H new ATOM 414 N HIS A 28 -10.574 -4.973 3.160 1.00 0.17 N ATOM 415 CA HIS A 28 -9.522 -4.050 2.669 1.00 0.20 C ATOM 416 C HIS A 28 -9.825 -2.648 3.140 1.00 0.20 C ATOM 417 O HIS A 28 -10.472 -1.892 2.457 1.00 0.21 O ATOM 418 CB HIS A 28 -9.485 -4.021 1.151 1.00 0.25 C ATOM 419 CG HIS A 28 -8.408 -3.010 0.758 1.00 0.55 C ATOM 420 ND1 HIS A 28 -8.521 -2.103 -0.121 1.00 0.75 N ATOM 421 CD2 HIS A 28 -7.163 -2.814 1.314 1.00 0.71 C ATOM 422 CE1 HIS A 28 -7.465 -1.371 -0.144 1.00 1.01 C ATOM 423 NE2 HIS A 28 -6.563 -1.766 0.735 1.00 0.99 N ATOM 0 H HIS A 28 -11.464 -4.942 2.663 1.00 0.17 H new ATOM 0 HA HIS A 28 -8.565 -4.402 3.054 1.00 0.20 H new ATOM 0 HB2 HIS A 28 -9.254 -5.008 0.750 1.00 0.25 H new ATOM 0 HB3 HIS A 28 -10.454 -3.731 0.746 1.00 0.25 H new ATOM 0 HD2 HIS A 28 -6.734 -3.417 2.101 1.00 0.71 H new ATOM 0 HE1 HIS A 28 -7.331 -0.529 -0.807 1.00 1.01 H new ATOM 0 HE2 HIS A 28 -5.641 -1.372 0.925 1.00 0.99 H new ATOM 431 N VAL A 29 -9.323 -2.321 4.282 1.00 0.32 N ATOM 432 CA VAL A 29 -9.585 -0.958 4.812 1.00 0.33 C ATOM 433 C VAL A 29 -9.053 0.088 3.856 1.00 0.25 C ATOM 434 O VAL A 29 -7.895 0.446 3.890 1.00 0.22 O ATOM 435 CB VAL A 29 -8.908 -0.791 6.175 1.00 0.46 C ATOM 436 CG1 VAL A 29 -9.601 0.335 6.945 1.00 0.66 C ATOM 437 CG2 VAL A 29 -9.053 -2.094 6.951 1.00 0.31 C ATOM 0 H VAL A 29 -8.749 -2.924 4.871 1.00 0.32 H new ATOM 0 HA VAL A 29 -10.662 -0.828 4.921 1.00 0.33 H new ATOM 0 HB VAL A 29 -7.854 -0.548 6.045 1.00 0.46 H new ATOM 0 HG11 VAL A 29 -9.123 0.459 7.917 1.00 0.66 H new ATOM 0 HG12 VAL A 29 -9.522 1.264 6.381 1.00 0.66 H new ATOM 0 HG13 VAL A 29 -10.652 0.085 7.087 1.00 0.66 H new ATOM 0 HG21 VAL A 29 -8.576 -1.992 7.926 1.00 0.31 H new ATOM 0 HG22 VAL A 29 -10.110 -2.321 7.087 1.00 0.31 H new ATOM 0 HG23 VAL A 29 -8.577 -2.903 6.396 1.00 0.31 H new ATOM 447 N MET A 30 -9.927 0.552 3.023 1.00 0.25 N ATOM 448 CA MET A 30 -9.522 1.581 2.038 1.00 0.21 C ATOM 449 C MET A 30 -9.361 2.928 2.714 1.00 0.22 C ATOM 450 O MET A 30 -8.566 3.742 2.289 1.00 0.24 O ATOM 451 CB MET A 30 -10.614 1.701 0.973 1.00 0.27 C ATOM 452 CG MET A 30 -10.261 0.793 -0.205 1.00 1.23 C ATOM 453 SD MET A 30 -11.605 0.305 -1.310 1.00 1.98 S ATOM 454 CE MET A 30 -11.638 1.816 -2.302 1.00 1.44 C ATOM 0 H MET A 30 -10.905 0.265 2.980 1.00 0.25 H new ATOM 0 HA MET A 30 -8.572 1.287 1.591 1.00 0.21 H new ATOM 0 HB2 MET A 30 -11.580 1.418 1.391 1.00 0.27 H new ATOM 0 HB3 MET A 30 -10.702 2.735 0.639 1.00 0.27 H new ATOM 0 HG2 MET A 30 -9.500 1.296 -0.802 1.00 1.23 H new ATOM 0 HG3 MET A 30 -9.806 -0.114 0.193 1.00 1.23 H new ATOM 0 HE1 MET A 30 -12.412 1.734 -3.065 1.00 1.44 H new ATOM 0 HE2 MET A 30 -11.852 2.669 -1.658 1.00 1.44 H new ATOM 0 HE3 MET A 30 -10.670 1.957 -2.782 1.00 1.44 H new ATOM 464 N ASP A 31 -10.109 3.149 3.760 1.00 0.22 N ATOM 465 CA ASP A 31 -9.978 4.456 4.443 1.00 0.25 C ATOM 466 C ASP A 31 -10.726 4.479 5.767 1.00 0.27 C ATOM 467 O ASP A 31 -11.928 4.650 5.800 1.00 0.29 O ATOM 468 CB ASP A 31 -10.584 5.529 3.534 1.00 0.29 C ATOM 469 CG ASP A 31 -11.098 6.683 4.397 1.00 1.11 C ATOM 470 OD1 ASP A 31 -10.286 7.202 5.145 1.00 2.32 O ATOM 471 OD2 ASP A 31 -12.274 6.979 4.264 1.00 1.60 O ATOM 0 H ASP A 31 -10.786 2.498 4.159 1.00 0.22 H new ATOM 0 HA ASP A 31 -8.922 4.637 4.643 1.00 0.25 H new ATOM 0 HB2 ASP A 31 -9.836 5.891 2.829 1.00 0.29 H new ATOM 0 HB3 ASP A 31 -11.399 5.107 2.946 1.00 0.29 H new ATOM 476 N ASN A 32 -10.010 4.299 6.841 1.00 0.26 N ATOM 477 CA ASN A 32 -10.699 4.320 8.149 1.00 0.27 C ATOM 478 C ASN A 32 -11.474 5.626 8.261 1.00 0.18 C ATOM 479 O ASN A 32 -10.903 6.660 8.548 1.00 0.24 O ATOM 480 CB ASN A 32 -9.645 4.264 9.259 1.00 0.32 C ATOM 481 CG ASN A 32 -8.467 5.165 8.880 1.00 0.32 C ATOM 482 OD1 ASN A 32 -7.375 4.620 8.419 1.00 1.45 O flip ATOM 483 ND2 ASN A 32 -8.531 6.374 8.998 1.00 1.11 N flip ATOM 0 H ASN A 32 -9.002 4.142 6.867 1.00 0.26 H new ATOM 0 HA ASN A 32 -11.377 3.472 8.240 1.00 0.27 H new ATOM 0 HB2 ASN A 32 -10.078 4.590 10.205 1.00 0.32 H new ATOM 0 HB3 ASN A 32 -9.303 3.239 9.401 1.00 0.32 H new ATOM 0 HD21 ASN A 32 -9.382 6.807 9.358 1.00 1.11 H new ATOM 0 HD22 ASN A 32 -7.734 6.955 8.737 1.00 1.11 H new ATOM 490 N SER A 33 -12.759 5.563 8.043 1.00 0.15 N ATOM 491 CA SER A 33 -13.564 6.803 8.131 1.00 0.17 C ATOM 492 C SER A 33 -14.172 6.982 9.511 1.00 0.19 C ATOM 493 O SER A 33 -13.750 7.828 10.275 1.00 0.27 O ATOM 494 CB SER A 33 -14.685 6.718 7.090 1.00 0.28 C ATOM 495 OG SER A 33 -15.175 8.046 6.998 1.00 1.05 O ATOM 0 H SER A 33 -13.277 4.715 7.811 1.00 0.15 H new ATOM 0 HA SER A 33 -12.915 7.658 7.944 1.00 0.17 H new ATOM 0 HB2 SER A 33 -14.311 6.364 6.129 1.00 0.28 H new ATOM 0 HB3 SER A 33 -15.467 6.026 7.402 1.00 0.28 H new ATOM 0 HG SER A 33 -15.903 8.081 6.343 1.00 1.05 H new ATOM 501 N ASP A 34 -15.155 6.194 9.803 1.00 0.21 N ATOM 502 CA ASP A 34 -15.799 6.311 11.127 1.00 0.26 C ATOM 503 C ASP A 34 -14.979 5.593 12.201 1.00 0.23 C ATOM 504 O ASP A 34 -14.146 4.764 11.900 1.00 0.18 O ATOM 505 CB ASP A 34 -17.167 5.631 11.056 1.00 0.29 C ATOM 506 CG ASP A 34 -18.242 6.682 10.778 1.00 0.42 C ATOM 507 OD1 ASP A 34 -17.946 7.564 9.987 1.00 0.32 O ATOM 508 OD2 ASP A 34 -19.299 6.547 11.372 1.00 0.64 O ATOM 0 H ASP A 34 -15.539 5.478 9.187 1.00 0.21 H new ATOM 0 HA ASP A 34 -15.881 7.367 11.383 1.00 0.26 H new ATOM 0 HB2 ASP A 34 -17.170 4.875 10.270 1.00 0.29 H new ATOM 0 HB3 ASP A 34 -17.379 5.117 11.993 1.00 0.29 H new ATOM 513 N PRO A 35 -15.216 5.946 13.440 1.00 0.31 N ATOM 514 CA PRO A 35 -14.500 5.328 14.568 1.00 0.34 C ATOM 515 C PRO A 35 -14.769 3.823 14.634 1.00 0.28 C ATOM 516 O PRO A 35 -13.888 3.022 14.395 1.00 0.32 O ATOM 517 CB PRO A 35 -15.110 6.001 15.813 1.00 0.44 C ATOM 518 CG PRO A 35 -16.330 6.826 15.330 1.00 0.46 C ATOM 519 CD PRO A 35 -16.166 7.012 13.829 1.00 0.40 C ATOM 0 HA PRO A 35 -13.421 5.457 14.482 1.00 0.34 H new ATOM 0 HB2 PRO A 35 -15.415 5.253 16.545 1.00 0.44 H new ATOM 0 HB3 PRO A 35 -14.378 6.645 16.301 1.00 0.44 H new ATOM 0 HG2 PRO A 35 -17.262 6.307 15.556 1.00 0.46 H new ATOM 0 HG3 PRO A 35 -16.371 7.790 15.837 1.00 0.46 H new ATOM 0 HD2 PRO A 35 -17.118 6.909 13.307 1.00 0.40 H new ATOM 0 HD3 PRO A 35 -15.776 8.001 13.589 1.00 0.40 H new ATOM 527 N ASN A 36 -15.992 3.472 14.951 1.00 0.18 N ATOM 528 CA ASN A 36 -16.346 2.027 15.041 1.00 0.13 C ATOM 529 C ASN A 36 -16.769 1.467 13.685 1.00 0.08 C ATOM 530 O ASN A 36 -17.157 0.320 13.581 1.00 0.12 O ATOM 531 CB ASN A 36 -17.516 1.872 16.022 1.00 0.06 C ATOM 532 CG ASN A 36 -17.949 0.403 16.056 1.00 0.15 C ATOM 533 OD1 ASN A 36 -17.039 -0.528 15.938 1.00 0.19 O flip ATOM 534 ND2 ASN A 36 -19.116 0.091 16.185 1.00 0.26 N flip ATOM 0 H ASN A 36 -16.753 4.121 15.149 1.00 0.18 H new ATOM 0 HA ASN A 36 -15.468 1.477 15.380 1.00 0.13 H new ATOM 0 HB2 ASN A 36 -17.218 2.199 17.018 1.00 0.06 H new ATOM 0 HB3 ASN A 36 -18.350 2.503 15.715 1.00 0.06 H new ATOM 0 HD21 ASN A 36 -19.830 0.814 16.277 1.00 0.26 H new ATOM 0 HD22 ASN A 36 -19.382 -0.894 16.201 1.00 0.26 H new ATOM 541 N TRP A 37 -16.678 2.283 12.673 1.00 0.09 N ATOM 542 CA TRP A 37 -17.061 1.834 11.323 1.00 0.04 C ATOM 543 C TRP A 37 -16.018 2.327 10.339 1.00 0.04 C ATOM 544 O TRP A 37 -15.429 3.364 10.536 1.00 0.05 O ATOM 545 CB TRP A 37 -18.432 2.405 10.971 1.00 0.07 C ATOM 546 CG TRP A 37 -19.491 1.471 11.551 1.00 0.03 C ATOM 547 CD1 TRP A 37 -19.815 1.422 12.848 1.00 0.02 C ATOM 548 CD2 TRP A 37 -20.236 0.612 10.860 1.00 0.04 C ATOM 549 NE1 TRP A 37 -20.786 0.512 12.898 1.00 0.02 N ATOM 550 CE2 TRP A 37 -21.112 -0.043 11.707 1.00 0.04 C ATOM 551 CE3 TRP A 37 -20.212 0.299 9.520 1.00 0.08 C ATOM 552 CZ2 TRP A 37 -21.967 -1.002 11.209 1.00 0.07 C ATOM 553 CZ3 TRP A 37 -21.066 -0.664 9.027 1.00 0.11 C ATOM 554 CH2 TRP A 37 -21.943 -1.311 9.869 1.00 0.10 C ATOM 0 H TRP A 37 -16.351 3.247 12.732 1.00 0.09 H new ATOM 0 HA TRP A 37 -17.115 0.746 11.283 1.00 0.04 H new ATOM 0 HB2 TRP A 37 -18.544 3.409 11.380 1.00 0.07 H new ATOM 0 HB3 TRP A 37 -18.546 2.486 9.890 1.00 0.07 H new ATOM 0 HD1 TRP A 37 -19.389 1.988 13.663 1.00 0.02 H new ATOM 0 HE1 TRP A 37 -21.250 0.252 13.769 1.00 0.02 H new ATOM 0 HE3 TRP A 37 -19.526 0.806 8.857 1.00 0.08 H new ATOM 0 HZ2 TRP A 37 -22.654 -1.510 11.869 1.00 0.07 H new ATOM 0 HZ3 TRP A 37 -21.047 -0.912 7.976 1.00 0.11 H new ATOM 0 HH2 TRP A 37 -22.613 -2.062 9.477 1.00 0.10 H new ATOM 565 N TRP A 38 -15.810 1.579 9.309 1.00 0.10 N ATOM 566 CA TRP A 38 -14.798 1.986 8.297 1.00 0.10 C ATOM 567 C TRP A 38 -15.254 1.647 6.884 1.00 0.10 C ATOM 568 O TRP A 38 -16.291 1.041 6.694 1.00 0.13 O ATOM 569 CB TRP A 38 -13.528 1.183 8.570 1.00 0.09 C ATOM 570 CG TRP A 38 -12.698 1.757 9.743 1.00 0.11 C ATOM 571 CD1 TRP A 38 -12.772 3.002 10.284 1.00 0.14 C ATOM 572 CD2 TRP A 38 -11.756 1.066 10.364 1.00 0.13 C ATOM 573 NE1 TRP A 38 -11.833 2.978 11.240 1.00 0.17 N ATOM 574 CE2 TRP A 38 -11.150 1.811 11.350 1.00 0.16 C ATOM 575 CE3 TRP A 38 -11.356 -0.224 10.115 1.00 0.11 C ATOM 576 CZ2 TRP A 38 -10.125 1.252 12.093 1.00 0.18 C ATOM 577 CZ3 TRP A 38 -10.335 -0.782 10.853 1.00 0.13 C ATOM 578 CH2 TRP A 38 -9.720 -0.045 11.841 1.00 0.17 C ATOM 0 H TRP A 38 -16.293 0.701 9.116 1.00 0.10 H new ATOM 0 HA TRP A 38 -14.642 3.062 8.370 1.00 0.10 H new ATOM 0 HB2 TRP A 38 -13.797 0.150 8.792 1.00 0.09 H new ATOM 0 HB3 TRP A 38 -12.914 1.166 7.670 1.00 0.09 H new ATOM 0 HD1 TRP A 38 -13.429 3.814 10.010 1.00 0.14 H new ATOM 0 HE1 TRP A 38 -11.645 3.780 11.842 1.00 0.17 H new ATOM 0 HE3 TRP A 38 -11.841 -0.801 9.341 1.00 0.11 H new ATOM 0 HZ2 TRP A 38 -9.642 1.828 12.868 1.00 0.18 H new ATOM 0 HZ3 TRP A 38 -10.017 -1.796 10.657 1.00 0.13 H new ATOM 0 HH2 TRP A 38 -8.920 -0.482 12.420 1.00 0.17 H new ATOM 589 N LYS A 39 -14.463 2.053 5.921 1.00 0.14 N ATOM 590 CA LYS A 39 -14.806 1.770 4.506 1.00 0.14 C ATOM 591 C LYS A 39 -13.740 0.840 3.971 1.00 0.13 C ATOM 592 O LYS A 39 -12.565 1.082 4.169 1.00 0.16 O ATOM 593 CB LYS A 39 -14.783 3.078 3.707 1.00 0.16 C ATOM 594 CG LYS A 39 -14.741 2.748 2.213 1.00 0.23 C ATOM 595 CD LYS A 39 -15.494 3.827 1.432 1.00 0.28 C ATOM 596 CE LYS A 39 -16.980 3.466 1.387 1.00 0.29 C ATOM 597 NZ LYS A 39 -17.805 4.697 1.252 1.00 0.56 N ATOM 0 H LYS A 39 -13.594 2.569 6.061 1.00 0.14 H new ATOM 0 HA LYS A 39 -15.797 1.323 4.424 1.00 0.14 H new ATOM 0 HB2 LYS A 39 -15.666 3.675 3.936 1.00 0.16 H new ATOM 0 HB3 LYS A 39 -13.914 3.674 3.986 1.00 0.16 H new ATOM 0 HG2 LYS A 39 -13.708 2.691 1.871 1.00 0.23 H new ATOM 0 HG3 LYS A 39 -15.191 1.772 2.032 1.00 0.23 H new ATOM 0 HD2 LYS A 39 -15.357 4.799 1.906 1.00 0.28 H new ATOM 0 HD3 LYS A 39 -15.095 3.907 0.421 1.00 0.28 H new ATOM 0 HE2 LYS A 39 -17.174 2.796 0.549 1.00 0.29 H new ATOM 0 HE3 LYS A 39 -17.259 2.930 2.294 1.00 0.29 H new ATOM 0 HZ1 LYS A 39 -18.812 4.439 1.223 1.00 0.56 H new ATOM 0 HZ2 LYS A 39 -17.632 5.322 2.065 1.00 0.56 H new ATOM 0 HZ3 LYS A 39 -17.549 5.192 0.374 1.00 0.56 H new ATOM 611 N GLY A 40 -14.131 -0.201 3.304 1.00 0.15 N ATOM 612 CA GLY A 40 -13.108 -1.109 2.792 1.00 0.12 C ATOM 613 C GLY A 40 -13.685 -1.925 1.678 1.00 0.13 C ATOM 614 O GLY A 40 -14.578 -1.493 0.977 1.00 0.13 O ATOM 0 H GLY A 40 -15.098 -0.451 3.099 1.00 0.15 H new ATOM 0 HA2 GLY A 40 -12.248 -0.542 2.436 1.00 0.12 H new ATOM 0 HA3 GLY A 40 -12.752 -1.761 3.589 1.00 0.12 H new ATOM 618 N ALA A 41 -13.171 -3.090 1.535 1.00 0.15 N ATOM 619 CA ALA A 41 -13.681 -3.942 0.469 1.00 0.20 C ATOM 620 C ALA A 41 -13.256 -5.387 0.655 1.00 0.25 C ATOM 621 O ALA A 41 -12.302 -5.674 1.345 1.00 0.53 O ATOM 622 CB ALA A 41 -13.129 -3.379 -0.830 1.00 0.23 C ATOM 0 H ALA A 41 -12.425 -3.486 2.107 1.00 0.15 H new ATOM 0 HA ALA A 41 -14.771 -3.946 0.470 1.00 0.20 H new ATOM 0 HB1 ALA A 41 -13.481 -3.982 -1.667 1.00 0.23 H new ATOM 0 HB2 ALA A 41 -13.470 -2.351 -0.955 1.00 0.23 H new ATOM 0 HB3 ALA A 41 -12.040 -3.399 -0.801 1.00 0.23 H new ATOM 628 N CYS A 42 -13.970 -6.271 0.024 1.00 0.11 N ATOM 629 CA CYS A 42 -13.613 -7.702 0.166 1.00 0.09 C ATOM 630 C CYS A 42 -14.087 -8.530 -1.018 1.00 0.07 C ATOM 631 O CYS A 42 -13.459 -8.547 -2.057 1.00 0.32 O ATOM 632 CB CYS A 42 -14.308 -8.229 1.422 1.00 0.06 C ATOM 633 SG CYS A 42 -14.148 -9.997 1.781 1.00 0.13 S ATOM 0 H CYS A 42 -14.771 -6.069 -0.574 1.00 0.11 H new ATOM 0 HA CYS A 42 -12.528 -7.785 0.223 1.00 0.09 H new ATOM 0 HB2 CYS A 42 -13.923 -7.675 2.278 1.00 0.06 H new ATOM 0 HB3 CYS A 42 -15.370 -7.996 1.343 1.00 0.06 H new ATOM 0 HG CYS A 42 -15.323 -10.500 2.016 1.00 0.13 H new ATOM 639 N HIS A 43 -15.190 -9.208 -0.828 1.00 0.25 N ATOM 640 CA HIS A 43 -15.740 -10.051 -1.921 1.00 0.31 C ATOM 641 C HIS A 43 -15.903 -9.265 -3.219 1.00 0.29 C ATOM 642 O HIS A 43 -16.978 -8.797 -3.542 1.00 0.27 O ATOM 643 CB HIS A 43 -17.106 -10.603 -1.487 1.00 0.46 C ATOM 644 CG HIS A 43 -17.928 -9.511 -0.800 1.00 0.47 C ATOM 645 ND1 HIS A 43 -18.854 -8.842 -1.352 1.00 0.62 N ATOM 646 CD2 HIS A 43 -17.889 -9.056 0.507 1.00 0.41 C ATOM 647 CE1 HIS A 43 -19.385 -8.030 -0.518 1.00 0.70 C ATOM 648 NE2 HIS A 43 -18.823 -8.109 0.681 1.00 0.56 N ATOM 0 H HIS A 43 -15.730 -9.212 0.037 1.00 0.25 H new ATOM 0 HA HIS A 43 -15.037 -10.863 -2.109 1.00 0.31 H new ATOM 0 HB2 HIS A 43 -17.645 -10.981 -2.356 1.00 0.46 H new ATOM 0 HB3 HIS A 43 -16.966 -11.444 -0.808 1.00 0.46 H new ATOM 0 HD1 HIS A 43 -19.136 -8.938 -2.327 1.00 0.62 H new ATOM 0 HD2 HIS A 43 -17.211 -9.409 1.270 1.00 0.41 H new ATOM 0 HE1 HIS A 43 -20.196 -7.359 -0.762 1.00 0.70 H new ATOM 656 N GLY A 44 -14.821 -9.146 -3.934 1.00 0.38 N ATOM 657 CA GLY A 44 -14.845 -8.404 -5.225 1.00 0.43 C ATOM 658 C GLY A 44 -15.683 -7.124 -5.143 1.00 0.40 C ATOM 659 O GLY A 44 -16.163 -6.646 -6.151 1.00 0.47 O ATOM 0 H GLY A 44 -13.913 -9.534 -3.678 1.00 0.38 H new ATOM 0 HA2 GLY A 44 -13.825 -8.150 -5.515 1.00 0.43 H new ATOM 0 HA3 GLY A 44 -15.247 -9.050 -6.006 1.00 0.43 H new ATOM 663 N GLN A 45 -15.850 -6.583 -3.965 1.00 0.35 N ATOM 664 CA GLN A 45 -16.663 -5.338 -3.881 1.00 0.40 C ATOM 665 C GLN A 45 -16.316 -4.513 -2.645 1.00 0.36 C ATOM 666 O GLN A 45 -15.699 -4.998 -1.717 1.00 0.54 O ATOM 667 CB GLN A 45 -18.143 -5.727 -3.826 1.00 0.45 C ATOM 668 CG GLN A 45 -18.906 -4.916 -4.872 1.00 0.49 C ATOM 669 CD GLN A 45 -18.492 -5.378 -6.273 1.00 2.85 C ATOM 670 OE1 GLN A 45 -18.800 -6.477 -6.691 1.00 3.65 O ATOM 671 NE2 GLN A 45 -17.797 -4.571 -7.028 1.00 4.28 N ATOM 0 H GLN A 45 -15.472 -6.935 -3.085 1.00 0.35 H new ATOM 0 HA GLN A 45 -16.448 -4.728 -4.758 1.00 0.40 H new ATOM 0 HB2 GLN A 45 -18.260 -6.794 -4.017 1.00 0.45 H new ATOM 0 HB3 GLN A 45 -18.547 -5.535 -2.832 1.00 0.45 H new ATOM 0 HG2 GLN A 45 -19.980 -5.045 -4.737 1.00 0.49 H new ATOM 0 HG3 GLN A 45 -18.695 -3.854 -4.750 1.00 0.49 H new ATOM 0 HE21 GLN A 45 -17.536 -3.648 -6.682 1.00 4.28 H new ATOM 0 HE22 GLN A 45 -17.515 -4.864 -7.964 1.00 4.28 H new ATOM 680 N THR A 46 -16.729 -3.273 -2.666 1.00 0.26 N ATOM 681 CA THR A 46 -16.453 -2.376 -1.528 1.00 0.25 C ATOM 682 C THR A 46 -17.662 -2.250 -0.619 1.00 0.38 C ATOM 683 O THR A 46 -18.678 -2.881 -0.836 1.00 0.48 O ATOM 684 CB THR A 46 -16.158 -0.999 -2.086 1.00 0.38 C ATOM 685 OG1 THR A 46 -17.038 -0.841 -3.183 1.00 0.49 O ATOM 686 CG2 THR A 46 -14.757 -0.942 -2.692 1.00 0.33 C ATOM 0 H THR A 46 -17.249 -2.849 -3.434 1.00 0.26 H new ATOM 0 HA THR A 46 -15.619 -2.782 -0.956 1.00 0.25 H new ATOM 0 HB THR A 46 -16.257 -0.253 -1.297 1.00 0.38 H new ATOM 0 HG1 THR A 46 -16.898 0.039 -3.591 1.00 0.49 H new ATOM 0 HG21 THR A 46 -14.571 0.057 -3.085 1.00 0.33 H new ATOM 0 HG22 THR A 46 -14.019 -1.173 -1.924 1.00 0.33 H new ATOM 0 HG23 THR A 46 -14.680 -1.670 -3.500 1.00 0.33 H new ATOM 694 N GLY A 47 -17.530 -1.432 0.386 1.00 0.42 N ATOM 695 CA GLY A 47 -18.672 -1.252 1.326 1.00 0.59 C ATOM 696 C GLY A 47 -18.184 -0.915 2.738 1.00 0.56 C ATOM 697 O GLY A 47 -17.005 -0.971 3.029 1.00 0.76 O ATOM 0 H GLY A 47 -16.694 -0.887 0.597 1.00 0.42 H new ATOM 0 HA2 GLY A 47 -19.322 -0.455 0.964 1.00 0.59 H new ATOM 0 HA3 GLY A 47 -19.270 -2.163 1.354 1.00 0.59 H new ATOM 701 N MET A 48 -19.117 -0.569 3.583 1.00 0.30 N ATOM 702 CA MET A 48 -18.765 -0.220 4.985 1.00 0.24 C ATOM 703 C MET A 48 -18.942 -1.426 5.891 1.00 0.21 C ATOM 704 O MET A 48 -19.818 -2.239 5.685 1.00 0.22 O ATOM 705 CB MET A 48 -19.727 0.872 5.460 1.00 0.22 C ATOM 706 CG MET A 48 -19.584 2.103 4.559 1.00 0.26 C ATOM 707 SD MET A 48 -20.276 3.662 5.165 1.00 0.31 S ATOM 708 CE MET A 48 -19.121 3.919 6.537 1.00 0.60 C ATOM 0 H MET A 48 -20.111 -0.513 3.360 1.00 0.30 H new ATOM 0 HA MET A 48 -17.728 0.113 5.023 1.00 0.24 H new ATOM 0 HB2 MET A 48 -20.753 0.505 5.433 1.00 0.22 H new ATOM 0 HB3 MET A 48 -19.511 1.138 6.495 1.00 0.22 H new ATOM 0 HG2 MET A 48 -18.522 2.258 4.366 1.00 0.26 H new ATOM 0 HG3 MET A 48 -20.052 1.876 3.601 1.00 0.26 H new ATOM 0 HE1 MET A 48 -19.142 4.966 6.839 1.00 0.60 H new ATOM 0 HE2 MET A 48 -19.412 3.292 7.380 1.00 0.60 H new ATOM 0 HE3 MET A 48 -18.113 3.654 6.219 1.00 0.60 H new ATOM 718 N PHE A 49 -18.106 -1.517 6.877 1.00 0.17 N ATOM 719 CA PHE A 49 -18.207 -2.658 7.811 1.00 0.16 C ATOM 720 C PHE A 49 -17.744 -2.205 9.197 1.00 0.09 C ATOM 721 O PHE A 49 -16.856 -1.383 9.295 1.00 0.08 O ATOM 722 CB PHE A 49 -17.273 -3.774 7.322 1.00 0.18 C ATOM 723 CG PHE A 49 -15.846 -3.251 7.320 1.00 0.16 C ATOM 724 CD1 PHE A 49 -15.456 -2.301 6.401 1.00 0.23 C ATOM 725 CD2 PHE A 49 -14.945 -3.658 8.283 1.00 0.14 C ATOM 726 CE1 PHE A 49 -14.198 -1.764 6.455 1.00 0.21 C ATOM 727 CE2 PHE A 49 -13.705 -3.110 8.334 1.00 0.15 C ATOM 728 CZ PHE A 49 -13.325 -2.173 7.426 1.00 0.13 C ATOM 0 H PHE A 49 -17.359 -0.852 7.076 1.00 0.17 H new ATOM 0 HA PHE A 49 -19.235 -3.016 7.858 1.00 0.16 H new ATOM 0 HB2 PHE A 49 -17.355 -4.646 7.971 1.00 0.18 H new ATOM 0 HB3 PHE A 49 -17.559 -4.094 6.320 1.00 0.18 H new ATOM 0 HD1 PHE A 49 -16.146 -1.979 5.635 1.00 0.23 H new ATOM 0 HD2 PHE A 49 -15.228 -4.416 8.999 1.00 0.14 H new ATOM 0 HE1 PHE A 49 -13.895 -1.020 5.733 1.00 0.21 H new ATOM 0 HE2 PHE A 49 -13.014 -3.421 9.103 1.00 0.15 H new ATOM 0 HZ PHE A 49 -12.332 -1.750 7.471 1.00 0.13 H new ATOM 738 N PRO A 50 -18.336 -2.720 10.252 1.00 0.08 N ATOM 739 CA PRO A 50 -17.921 -2.314 11.595 1.00 0.05 C ATOM 740 C PRO A 50 -16.435 -2.593 11.816 1.00 0.04 C ATOM 741 O PRO A 50 -15.961 -3.688 11.587 1.00 0.05 O ATOM 742 CB PRO A 50 -18.772 -3.163 12.547 1.00 0.13 C ATOM 743 CG PRO A 50 -19.757 -3.989 11.682 1.00 0.15 C ATOM 744 CD PRO A 50 -19.433 -3.711 10.212 1.00 0.14 C ATOM 0 HA PRO A 50 -18.062 -1.245 11.756 1.00 0.05 H new ATOM 0 HB2 PRO A 50 -18.140 -3.822 13.142 1.00 0.13 H new ATOM 0 HB3 PRO A 50 -19.316 -2.527 13.245 1.00 0.13 H new ATOM 0 HG2 PRO A 50 -19.659 -5.052 11.901 1.00 0.15 H new ATOM 0 HG3 PRO A 50 -20.787 -3.712 11.905 1.00 0.15 H new ATOM 0 HD2 PRO A 50 -19.127 -4.620 9.695 1.00 0.14 H new ATOM 0 HD3 PRO A 50 -20.301 -3.320 9.682 1.00 0.14 H new ATOM 752 N ARG A 51 -15.729 -1.589 12.250 1.00 0.13 N ATOM 753 CA ARG A 51 -14.272 -1.760 12.493 1.00 0.17 C ATOM 754 C ARG A 51 -14.033 -2.863 13.529 1.00 0.22 C ATOM 755 O ARG A 51 -13.093 -3.620 13.434 1.00 0.49 O ATOM 756 CB ARG A 51 -13.744 -0.402 13.021 1.00 0.26 C ATOM 757 CG ARG A 51 -12.872 -0.554 14.285 1.00 0.98 C ATOM 758 CD ARG A 51 -11.637 -1.406 13.977 1.00 1.36 C ATOM 759 NE ARG A 51 -11.563 -2.528 14.956 1.00 2.99 N ATOM 760 CZ ARG A 51 -10.511 -2.639 15.721 1.00 2.82 C ATOM 761 NH1 ARG A 51 -9.466 -3.281 15.274 1.00 3.62 N ATOM 762 NH2 ARG A 51 -10.535 -2.101 16.909 1.00 1.92 N ATOM 0 H ARG A 51 -16.097 -0.658 12.447 1.00 0.13 H new ATOM 0 HA ARG A 51 -13.755 -2.051 11.579 1.00 0.17 H new ATOM 0 HB2 ARG A 51 -13.162 0.086 12.239 1.00 0.26 H new ATOM 0 HB3 ARG A 51 -14.589 0.250 13.243 1.00 0.26 H new ATOM 0 HG2 ARG A 51 -12.565 0.428 14.644 1.00 0.98 H new ATOM 0 HG3 ARG A 51 -13.453 -1.017 15.083 1.00 0.98 H new ATOM 0 HD2 ARG A 51 -11.693 -1.796 12.961 1.00 1.36 H new ATOM 0 HD3 ARG A 51 -10.735 -0.796 14.035 1.00 1.36 H new ATOM 0 HE ARG A 51 -12.326 -3.201 15.027 1.00 2.99 H new ATOM 0 HH11 ARG A 51 -9.479 -3.688 14.339 1.00 3.62 H new ATOM 0 HH12 ARG A 51 -8.637 -3.376 15.860 1.00 3.62 H new ATOM 0 HH21 ARG A 51 -11.367 -1.603 17.227 1.00 1.92 H new ATOM 0 HH22 ARG A 51 -9.722 -2.178 17.520 1.00 1.92 H new ATOM 776 N ASN A 52 -14.900 -2.939 14.500 1.00 0.15 N ATOM 777 CA ASN A 52 -14.735 -3.983 15.550 1.00 0.14 C ATOM 778 C ASN A 52 -15.121 -5.373 15.065 1.00 0.12 C ATOM 779 O ASN A 52 -15.079 -6.323 15.821 1.00 0.16 O ATOM 780 CB ASN A 52 -15.622 -3.602 16.744 1.00 0.13 C ATOM 781 CG ASN A 52 -15.568 -4.709 17.796 1.00 1.45 C ATOM 782 OD1 ASN A 52 -16.400 -5.594 17.825 1.00 3.69 O ATOM 783 ND2 ASN A 52 -14.609 -4.695 18.680 1.00 0.54 N ATOM 0 H ASN A 52 -15.710 -2.329 14.612 1.00 0.15 H new ATOM 0 HA ASN A 52 -13.681 -4.023 15.825 1.00 0.14 H new ATOM 0 HB2 ASN A 52 -15.284 -2.660 17.175 1.00 0.13 H new ATOM 0 HB3 ASN A 52 -16.649 -3.451 16.413 1.00 0.13 H new ATOM 0 HD21 ASN A 52 -14.560 -5.425 19.391 1.00 0.54 H new ATOM 0 HD22 ASN A 52 -13.908 -3.954 18.660 1.00 0.54 H new ATOM 790 N TYR A 53 -15.467 -5.474 13.819 1.00 0.08 N ATOM 791 CA TYR A 53 -15.851 -6.809 13.285 1.00 0.12 C ATOM 792 C TYR A 53 -14.681 -7.409 12.523 1.00 0.14 C ATOM 793 O TYR A 53 -14.815 -8.410 11.850 1.00 0.19 O ATOM 794 CB TYR A 53 -17.050 -6.659 12.347 1.00 0.15 C ATOM 795 CG TYR A 53 -18.300 -7.150 13.066 1.00 0.14 C ATOM 796 CD1 TYR A 53 -18.795 -6.482 14.167 1.00 0.16 C ATOM 797 CD2 TYR A 53 -18.953 -8.273 12.615 1.00 0.12 C ATOM 798 CE1 TYR A 53 -19.935 -6.932 14.801 1.00 0.17 C ATOM 799 CE2 TYR A 53 -20.086 -8.721 13.245 1.00 0.13 C ATOM 800 CZ TYR A 53 -20.590 -8.057 14.344 1.00 0.15 C ATOM 801 OH TYR A 53 -21.732 -8.512 14.973 1.00 0.17 O ATOM 0 H TYR A 53 -15.502 -4.703 13.152 1.00 0.08 H new ATOM 0 HA TYR A 53 -16.118 -7.466 14.112 1.00 0.12 H new ATOM 0 HB2 TYR A 53 -17.170 -5.617 12.051 1.00 0.15 H new ATOM 0 HB3 TYR A 53 -16.889 -7.233 11.434 1.00 0.15 H new ATOM 0 HD1 TYR A 53 -18.288 -5.602 14.535 1.00 0.16 H new ATOM 0 HD2 TYR A 53 -18.571 -8.807 11.758 1.00 0.12 H new ATOM 0 HE1 TYR A 53 -20.317 -6.400 15.660 1.00 0.17 H new ATOM 0 HE2 TYR A 53 -20.589 -9.603 12.877 1.00 0.13 H new ATOM 0 HH TYR A 53 -22.060 -9.314 14.516 1.00 0.17 H new ATOM 811 N VAL A 54 -13.555 -6.759 12.642 1.00 0.12 N ATOM 812 CA VAL A 54 -12.327 -7.243 11.950 1.00 0.14 C ATOM 813 C VAL A 54 -11.140 -7.104 12.891 1.00 0.16 C ATOM 814 O VAL A 54 -11.282 -6.622 13.997 1.00 0.20 O ATOM 815 CB VAL A 54 -12.034 -6.375 10.726 1.00 0.12 C ATOM 816 CG1 VAL A 54 -13.071 -6.638 9.631 1.00 0.12 C ATOM 817 CG2 VAL A 54 -12.047 -4.894 11.104 1.00 0.08 C ATOM 0 H VAL A 54 -13.433 -5.909 13.192 1.00 0.12 H new ATOM 0 HA VAL A 54 -12.483 -8.280 11.652 1.00 0.14 H new ATOM 0 HB VAL A 54 -11.044 -6.634 10.351 1.00 0.12 H new ATOM 0 HG11 VAL A 54 -12.852 -6.014 8.765 1.00 0.12 H new ATOM 0 HG12 VAL A 54 -13.035 -7.688 9.340 1.00 0.12 H new ATOM 0 HG13 VAL A 54 -14.066 -6.400 10.007 1.00 0.12 H new ATOM 0 HG21 VAL A 54 -11.837 -4.291 10.221 1.00 0.08 H new ATOM 0 HG22 VAL A 54 -13.027 -4.628 11.500 1.00 0.08 H new ATOM 0 HG23 VAL A 54 -11.286 -4.705 11.862 1.00 0.08 H new ATOM 827 N THR A 55 -9.997 -7.525 12.445 1.00 0.14 N ATOM 828 CA THR A 55 -8.799 -7.413 13.309 1.00 0.17 C ATOM 829 C THR A 55 -7.553 -7.206 12.426 1.00 0.20 C ATOM 830 O THR A 55 -7.384 -7.912 11.451 1.00 0.17 O ATOM 831 CB THR A 55 -8.670 -8.721 14.074 1.00 0.15 C ATOM 832 OG1 THR A 55 -7.281 -8.925 14.268 1.00 0.16 O ATOM 833 CG2 THR A 55 -9.119 -9.871 13.184 1.00 0.17 C ATOM 0 H THR A 55 -9.840 -7.939 11.526 1.00 0.14 H new ATOM 0 HA THR A 55 -8.888 -6.571 13.995 1.00 0.17 H new ATOM 0 HB THR A 55 -9.251 -8.683 14.995 1.00 0.15 H new ATOM 0 HG1 THR A 55 -7.139 -9.760 14.761 1.00 0.16 H new ATOM 0 HG21 THR A 55 -9.028 -10.810 13.729 1.00 0.17 H new ATOM 0 HG22 THR A 55 -10.158 -9.721 12.892 1.00 0.17 H new ATOM 0 HG23 THR A 55 -8.493 -9.907 12.292 1.00 0.17 H new