USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 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 Set 1.1: A 36 ASN : amide:sc= -3.66! C(o=-3.7!,f=-8.2!) USER MOD Set 1.2: A 52 ASN :FLIP amide:sc= -0.0734 F(o=-6.3!,f=-3.7) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN :FLIP amide:sc= -1.73 F(o=-3.8!,f=-1.7) USER MOD Single : A 28 HIS : no HD1:sc= -0.0619 X(o=-0.062,f=-0.032) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.885 X(o=-0.89,f=-1.1!) USER MOD Single : A 33 SER OG : rot 91:sc= 1.01 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 CYS SG : rot 79:sc= -0.564 USER MOD Single : A 43 HIS : no HE2:sc= -8.31! C(o=-8.3!,f=-12!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0778 USER MOD Single : A 48 MET CE :methyl 163:sc= -0.0104 (180deg=-0.354) 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 -4.969 -3.851 6.029 1.00 0.50 N ATOM 36 CA TYR A 4 -5.715 -5.132 5.897 1.00 0.34 C ATOM 37 C TYR A 4 -6.136 -5.686 7.247 1.00 0.24 C ATOM 38 O TYR A 4 -5.544 -5.387 8.266 1.00 0.45 O ATOM 39 CB TYR A 4 -4.816 -6.174 5.234 1.00 0.50 C ATOM 40 CG TYR A 4 -5.180 -6.319 3.754 1.00 0.39 C ATOM 41 CD1 TYR A 4 -6.438 -6.752 3.373 1.00 0.52 C ATOM 42 CD2 TYR A 4 -4.255 -6.017 2.775 1.00 0.37 C ATOM 43 CE1 TYR A 4 -6.759 -6.878 2.037 1.00 0.58 C ATOM 44 CE2 TYR A 4 -4.577 -6.144 1.441 1.00 0.55 C ATOM 45 CZ TYR A 4 -5.830 -6.574 1.062 1.00 0.63 C ATOM 46 OH TYR A 4 -6.150 -6.693 -0.275 1.00 0.83 O ATOM 0 HA TYR A 4 -6.605 -4.928 5.302 1.00 0.34 H new ATOM 0 HB2 TYR A 4 -3.771 -5.879 5.332 1.00 0.50 H new ATOM 0 HB3 TYR A 4 -4.925 -7.134 5.739 1.00 0.50 H new ATOM 0 HD1 TYR A 4 -7.173 -6.993 4.126 1.00 0.52 H new ATOM 0 HD2 TYR A 4 -3.269 -5.678 3.057 1.00 0.37 H new ATOM 0 HE1 TYR A 4 -7.744 -7.217 1.752 1.00 0.58 H new ATOM 0 HE2 TYR A 4 -3.842 -5.905 0.687 1.00 0.55 H new ATOM 0 HH TYR A 4 -5.377 -6.437 -0.820 1.00 0.83 H new ATOM 56 N VAL A 5 -7.151 -6.496 7.218 1.00 0.03 N ATOM 57 CA VAL A 5 -7.656 -7.111 8.473 1.00 0.15 C ATOM 58 C VAL A 5 -8.123 -8.533 8.200 1.00 0.20 C ATOM 59 O VAL A 5 -7.848 -9.097 7.163 1.00 0.17 O ATOM 60 CB VAL A 5 -8.871 -6.346 8.970 1.00 0.21 C ATOM 61 CG1 VAL A 5 -8.612 -4.837 8.949 1.00 0.29 C ATOM 62 CG2 VAL A 5 -10.049 -6.646 8.051 1.00 0.23 C ATOM 0 H VAL A 5 -7.657 -6.761 6.373 1.00 0.03 H new ATOM 0 HA VAL A 5 -6.849 -7.093 9.206 1.00 0.15 H new ATOM 0 HB VAL A 5 -9.083 -6.655 9.993 1.00 0.21 H new ATOM 0 HG11 VAL A 5 -9.496 -4.311 9.309 1.00 0.29 H new ATOM 0 HG12 VAL A 5 -7.764 -4.604 9.593 1.00 0.29 H new ATOM 0 HG13 VAL A 5 -8.391 -4.520 7.930 1.00 0.29 H new ATOM 0 HG21 VAL A 5 -10.928 -6.103 8.397 1.00 0.23 H new ATOM 0 HG22 VAL A 5 -9.806 -6.334 7.035 1.00 0.23 H new ATOM 0 HG23 VAL A 5 -10.256 -7.716 8.063 1.00 0.23 H new ATOM 72 N GLN A 6 -8.784 -9.087 9.171 1.00 0.27 N ATOM 73 CA GLN A 6 -9.316 -10.475 9.037 1.00 0.30 C ATOM 74 C GLN A 6 -10.642 -10.514 9.745 1.00 0.33 C ATOM 75 O GLN A 6 -10.698 -10.507 10.946 1.00 0.39 O ATOM 76 CB GLN A 6 -8.421 -11.525 9.691 1.00 0.32 C ATOM 77 CG GLN A 6 -6.949 -11.198 9.475 1.00 0.22 C ATOM 78 CD GLN A 6 -6.131 -12.490 9.594 1.00 0.20 C ATOM 79 OE1 GLN A 6 -6.589 -13.588 9.044 1.00 0.24 O flip ATOM 80 NE2 GLN A 6 -5.069 -12.514 10.184 1.00 0.18 N flip ATOM 0 H GLN A 6 -8.983 -8.636 10.064 1.00 0.27 H new ATOM 0 HA GLN A 6 -9.381 -10.708 7.974 1.00 0.30 H new ATOM 0 HB2 GLN A 6 -8.633 -11.575 10.759 1.00 0.32 H new ATOM 0 HB3 GLN A 6 -8.644 -12.508 9.276 1.00 0.32 H new ATOM 0 HG2 GLN A 6 -6.803 -10.748 8.493 1.00 0.22 H new ATOM 0 HG3 GLN A 6 -6.612 -10.469 10.213 1.00 0.22 H new ATOM 0 HE21 GLN A 6 -4.706 -11.664 10.615 1.00 0.18 H new ATOM 0 HE22 GLN A 6 -4.541 -13.384 10.248 1.00 0.18 H new ATOM 89 N ALA A 7 -11.681 -10.536 8.992 1.00 0.34 N ATOM 90 CA ALA A 7 -13.017 -10.571 9.617 1.00 0.28 C ATOM 91 C ALA A 7 -13.022 -11.370 10.931 1.00 0.27 C ATOM 92 O ALA A 7 -12.842 -12.570 10.934 1.00 0.30 O ATOM 93 CB ALA A 7 -13.970 -11.210 8.623 1.00 0.32 C ATOM 0 H ALA A 7 -11.670 -10.531 7.972 1.00 0.34 H new ATOM 0 HA ALA A 7 -13.321 -9.554 9.865 1.00 0.28 H new ATOM 0 HB1 ALA A 7 -14.970 -11.252 9.054 1.00 0.32 H new ATOM 0 HB2 ALA A 7 -13.993 -10.617 7.709 1.00 0.32 H new ATOM 0 HB3 ALA A 7 -13.632 -12.220 8.392 1.00 0.32 H new ATOM 99 N LEU A 8 -13.213 -10.674 12.026 1.00 0.25 N ATOM 100 CA LEU A 8 -13.235 -11.358 13.345 1.00 0.29 C ATOM 101 C LEU A 8 -14.410 -12.311 13.397 1.00 0.29 C ATOM 102 O LEU A 8 -14.326 -13.384 13.959 1.00 0.19 O ATOM 103 CB LEU A 8 -13.416 -10.292 14.433 1.00 0.30 C ATOM 104 CG LEU A 8 -12.269 -10.374 15.448 1.00 0.55 C ATOM 105 CD1 LEU A 8 -12.306 -9.124 16.325 1.00 0.26 C ATOM 106 CD2 LEU A 8 -12.452 -11.614 16.327 1.00 1.31 C ATOM 0 H LEU A 8 -13.354 -9.664 12.057 1.00 0.25 H new ATOM 0 HA LEU A 8 -12.309 -11.912 13.497 1.00 0.29 H new ATOM 0 HB2 LEU A 8 -13.441 -9.301 13.981 1.00 0.30 H new ATOM 0 HB3 LEU A 8 -14.371 -10.436 14.939 1.00 0.30 H new ATOM 0 HG LEU A 8 -11.314 -10.440 14.927 1.00 0.55 H new ATOM 0 HD11 LEU A 8 -11.496 -9.166 17.053 1.00 0.26 H new ATOM 0 HD12 LEU A 8 -12.187 -8.238 15.701 1.00 0.26 H new ATOM 0 HD13 LEU A 8 -13.261 -9.074 16.847 1.00 0.26 H new ATOM 0 HD21 LEU A 8 -11.637 -11.672 17.048 1.00 1.31 H new ATOM 0 HD22 LEU A 8 -13.402 -11.547 16.857 1.00 1.31 H new ATOM 0 HD23 LEU A 8 -12.448 -12.507 15.702 1.00 1.31 H new ATOM 118 N PHE A 9 -15.486 -11.885 12.807 1.00 0.45 N ATOM 119 CA PHE A 9 -16.700 -12.724 12.785 1.00 0.48 C ATOM 120 C PHE A 9 -17.454 -12.484 11.505 1.00 0.36 C ATOM 121 O PHE A 9 -17.007 -11.798 10.608 1.00 0.37 O ATOM 122 CB PHE A 9 -17.627 -12.328 13.937 1.00 0.52 C ATOM 123 CG PHE A 9 -17.772 -13.490 14.925 1.00 0.74 C ATOM 124 CD1 PHE A 9 -16.736 -13.828 15.779 1.00 1.38 C ATOM 125 CD2 PHE A 9 -18.954 -14.201 14.994 1.00 0.36 C ATOM 126 CE1 PHE A 9 -16.884 -14.859 16.685 1.00 1.54 C ATOM 127 CE2 PHE A 9 -19.102 -15.232 15.899 1.00 0.52 C ATOM 128 CZ PHE A 9 -18.067 -15.560 16.746 1.00 1.09 C ATOM 0 H PHE A 9 -15.573 -10.984 12.337 1.00 0.45 H new ATOM 0 HA PHE A 9 -16.399 -13.768 12.873 1.00 0.48 H new ATOM 0 HB2 PHE A 9 -17.228 -11.453 14.450 1.00 0.52 H new ATOM 0 HB3 PHE A 9 -18.606 -12.049 13.546 1.00 0.52 H new ATOM 0 HD1 PHE A 9 -15.806 -13.281 15.736 1.00 1.38 H new ATOM 0 HD2 PHE A 9 -19.770 -13.948 14.333 1.00 0.36 H new ATOM 0 HE1 PHE A 9 -16.070 -15.116 17.347 1.00 1.54 H new ATOM 0 HE2 PHE A 9 -20.030 -15.782 15.943 1.00 0.52 H new ATOM 0 HZ PHE A 9 -18.183 -16.365 17.456 1.00 1.09 H new ATOM 138 N ASP A 10 -18.582 -13.073 11.465 1.00 0.29 N ATOM 139 CA ASP A 10 -19.449 -12.941 10.290 1.00 0.31 C ATOM 140 C ASP A 10 -20.185 -11.616 10.343 1.00 0.19 C ATOM 141 O ASP A 10 -20.798 -11.300 11.342 1.00 0.12 O ATOM 142 CB ASP A 10 -20.463 -14.072 10.359 1.00 0.38 C ATOM 143 CG ASP A 10 -19.951 -15.149 11.316 1.00 0.36 C ATOM 144 OD1 ASP A 10 -18.822 -15.561 11.110 1.00 0.32 O ATOM 145 OD2 ASP A 10 -20.717 -15.498 12.201 1.00 0.46 O ATOM 0 H ASP A 10 -18.956 -13.657 12.213 1.00 0.29 H new ATOM 0 HA ASP A 10 -18.864 -12.983 9.371 1.00 0.31 H new ATOM 0 HB2 ASP A 10 -21.426 -13.693 10.701 1.00 0.38 H new ATOM 0 HB3 ASP A 10 -20.621 -14.495 9.367 1.00 0.38 H new ATOM 150 N PHE A 11 -20.125 -10.873 9.270 1.00 0.21 N ATOM 151 CA PHE A 11 -20.828 -9.559 9.265 1.00 0.19 C ATOM 152 C PHE A 11 -21.926 -9.478 8.233 1.00 0.33 C ATOM 153 O PHE A 11 -21.660 -9.430 7.048 1.00 0.35 O ATOM 154 CB PHE A 11 -19.851 -8.442 8.907 1.00 0.14 C ATOM 155 CG PHE A 11 -20.668 -7.153 8.861 1.00 0.13 C ATOM 156 CD1 PHE A 11 -21.241 -6.667 10.020 1.00 0.14 C ATOM 157 CD2 PHE A 11 -20.910 -6.498 7.664 1.00 0.13 C ATOM 158 CE1 PHE A 11 -22.044 -5.552 9.988 1.00 0.14 C ATOM 159 CE2 PHE A 11 -21.713 -5.377 7.635 1.00 0.13 C ATOM 160 CZ PHE A 11 -22.281 -4.905 8.799 1.00 0.14 C ATOM 0 H PHE A 11 -19.629 -11.113 8.412 1.00 0.21 H new ATOM 0 HA PHE A 11 -21.248 -9.454 10.265 1.00 0.19 H new ATOM 0 HB2 PHE A 11 -19.054 -8.371 9.648 1.00 0.14 H new ATOM 0 HB3 PHE A 11 -19.376 -8.635 7.945 1.00 0.14 H new ATOM 0 HD1 PHE A 11 -21.057 -7.167 10.959 1.00 0.14 H new ATOM 0 HD2 PHE A 11 -20.468 -6.867 6.750 1.00 0.13 H new ATOM 0 HE1 PHE A 11 -22.490 -5.183 10.900 1.00 0.14 H new ATOM 0 HE2 PHE A 11 -21.897 -4.869 6.700 1.00 0.13 H new ATOM 0 HZ PHE A 11 -22.911 -4.028 8.777 1.00 0.14 H new ATOM 170 N ASP A 12 -23.141 -9.464 8.681 1.00 0.46 N ATOM 171 CA ASP A 12 -24.221 -9.373 7.691 1.00 0.60 C ATOM 172 C ASP A 12 -24.355 -7.903 7.318 1.00 0.56 C ATOM 173 O ASP A 12 -24.356 -7.063 8.196 1.00 0.76 O ATOM 174 CB ASP A 12 -25.559 -9.787 8.295 1.00 0.97 C ATOM 175 CG ASP A 12 -25.682 -11.311 8.283 1.00 1.17 C ATOM 176 OD1 ASP A 12 -24.659 -11.933 8.057 1.00 1.00 O ATOM 177 OD2 ASP A 12 -26.793 -11.765 8.500 1.00 1.58 O ATOM 0 H ASP A 12 -23.423 -9.510 9.660 1.00 0.46 H new ATOM 0 HA ASP A 12 -23.986 -10.020 6.846 1.00 0.60 H new ATOM 0 HB2 ASP A 12 -25.638 -9.414 9.316 1.00 0.97 H new ATOM 0 HB3 ASP A 12 -26.377 -9.342 7.729 1.00 0.97 H new ATOM 247 N GLU A 18 -24.185 -1.414 2.182 1.00 0.74 N ATOM 248 CA GLU A 18 -22.836 -1.601 2.788 1.00 0.49 C ATOM 249 C GLU A 18 -22.236 -2.974 2.438 1.00 0.37 C ATOM 250 O GLU A 18 -22.814 -3.753 1.704 1.00 0.49 O ATOM 251 CB GLU A 18 -22.931 -1.313 4.300 1.00 1.01 C ATOM 252 CG GLU A 18 -22.781 -2.580 5.113 1.00 0.68 C ATOM 253 CD GLU A 18 -22.860 -2.250 6.609 1.00 1.07 C ATOM 254 OE1 GLU A 18 -23.847 -1.658 6.995 1.00 0.63 O ATOM 255 OE2 GLU A 18 -21.906 -2.605 7.278 1.00 2.71 O ATOM 0 HA GLU A 18 -22.128 -0.889 2.363 1.00 0.49 H new ATOM 0 HB2 GLU A 18 -22.156 -0.601 4.586 1.00 1.01 H new ATOM 0 HB3 GLU A 18 -23.890 -0.847 4.524 1.00 1.01 H new ATOM 0 HG2 GLU A 18 -23.564 -3.289 4.846 1.00 0.68 H new ATOM 0 HG3 GLU A 18 -21.828 -3.058 4.886 1.00 0.68 H new ATOM 262 N LEU A 19 -21.084 -3.214 2.986 1.00 0.23 N ATOM 263 CA LEU A 19 -20.331 -4.475 2.768 1.00 0.23 C ATOM 264 C LEU A 19 -20.845 -5.687 3.556 1.00 0.18 C ATOM 265 O LEU A 19 -21.548 -5.554 4.526 1.00 0.27 O ATOM 266 CB LEU A 19 -18.920 -4.166 3.264 1.00 0.32 C ATOM 267 CG LEU A 19 -17.921 -4.957 2.457 1.00 0.36 C ATOM 268 CD1 LEU A 19 -17.820 -4.373 1.048 1.00 0.72 C ATOM 269 CD2 LEU A 19 -16.555 -4.890 3.146 1.00 0.58 C ATOM 0 H LEU A 19 -20.612 -2.556 3.606 1.00 0.23 H new ATOM 0 HA LEU A 19 -20.418 -4.754 1.718 1.00 0.23 H new ATOM 0 HB2 LEU A 19 -18.716 -3.099 3.172 1.00 0.32 H new ATOM 0 HB3 LEU A 19 -18.831 -4.417 4.321 1.00 0.32 H new ATOM 0 HG LEU A 19 -18.244 -5.996 2.388 1.00 0.36 H new ATOM 0 HD11 LEU A 19 -17.097 -4.947 0.467 1.00 0.72 H new ATOM 0 HD12 LEU A 19 -18.795 -4.421 0.563 1.00 0.72 H new ATOM 0 HD13 LEU A 19 -17.495 -3.334 1.107 1.00 0.72 H new ATOM 0 HD21 LEU A 19 -15.828 -5.460 2.568 1.00 0.58 H new ATOM 0 HD22 LEU A 19 -16.232 -3.851 3.213 1.00 0.58 H new ATOM 0 HD23 LEU A 19 -16.632 -5.311 4.148 1.00 0.58 H new ATOM 281 N GLY A 20 -20.446 -6.858 3.098 1.00 0.23 N ATOM 282 CA GLY A 20 -20.862 -8.136 3.764 1.00 0.20 C ATOM 283 C GLY A 20 -19.780 -9.212 3.568 1.00 0.20 C ATOM 284 O GLY A 20 -19.314 -9.417 2.464 1.00 0.24 O ATOM 0 H GLY A 20 -19.844 -6.980 2.283 1.00 0.23 H new ATOM 0 HA2 GLY A 20 -21.026 -7.964 4.828 1.00 0.20 H new ATOM 0 HA3 GLY A 20 -21.808 -8.481 3.347 1.00 0.20 H new ATOM 288 N PHE A 21 -19.393 -9.882 4.631 1.00 0.20 N ATOM 289 CA PHE A 21 -18.345 -10.935 4.466 1.00 0.23 C ATOM 290 C PHE A 21 -18.464 -12.033 5.523 1.00 0.21 C ATOM 291 O PHE A 21 -19.451 -12.111 6.229 1.00 0.21 O ATOM 292 CB PHE A 21 -16.971 -10.283 4.596 1.00 0.23 C ATOM 293 CG PHE A 21 -16.982 -9.316 5.766 1.00 0.18 C ATOM 294 CD1 PHE A 21 -17.463 -8.049 5.586 1.00 0.09 C ATOM 295 CD2 PHE A 21 -16.449 -9.676 6.988 1.00 0.24 C ATOM 296 CE1 PHE A 21 -17.410 -7.133 6.610 1.00 0.06 C ATOM 297 CE2 PHE A 21 -16.379 -8.756 8.024 1.00 0.21 C ATOM 298 CZ PHE A 21 -16.869 -7.481 7.832 1.00 0.10 C ATOM 0 H PHE A 21 -19.747 -9.749 5.578 1.00 0.20 H new ATOM 0 HA PHE A 21 -18.479 -11.392 3.486 1.00 0.23 H new ATOM 0 HB2 PHE A 21 -16.207 -11.046 4.747 1.00 0.23 H new ATOM 0 HB3 PHE A 21 -16.718 -9.756 3.676 1.00 0.23 H new ATOM 0 HD1 PHE A 21 -17.887 -7.766 4.634 1.00 0.09 H new ATOM 0 HD2 PHE A 21 -16.084 -10.681 7.138 1.00 0.24 H new ATOM 0 HE1 PHE A 21 -17.794 -6.135 6.458 1.00 0.06 H new ATOM 0 HE2 PHE A 21 -15.945 -9.036 8.972 1.00 0.21 H new ATOM 0 HZ PHE A 21 -16.830 -6.758 8.634 1.00 0.10 H new ATOM 308 N ARG A 22 -17.453 -12.866 5.601 1.00 0.22 N ATOM 309 CA ARG A 22 -17.483 -13.966 6.600 1.00 0.21 C ATOM 310 C ARG A 22 -16.123 -14.195 7.253 1.00 0.21 C ATOM 311 O ARG A 22 -15.121 -14.265 6.570 1.00 0.20 O ATOM 312 CB ARG A 22 -17.889 -15.258 5.878 1.00 0.21 C ATOM 313 CG ARG A 22 -19.409 -15.394 5.910 1.00 0.16 C ATOM 314 CD ARG A 22 -19.824 -16.055 7.226 1.00 0.15 C ATOM 315 NE ARG A 22 -19.716 -17.533 7.088 1.00 0.34 N ATOM 316 CZ ARG A 22 -19.578 -18.263 8.160 1.00 2.49 C ATOM 317 NH1 ARG A 22 -18.610 -17.988 8.990 1.00 4.48 N ATOM 318 NH2 ARG A 22 -20.415 -19.242 8.367 1.00 3.21 N ATOM 0 H ARG A 22 -16.617 -12.828 5.018 1.00 0.22 H new ATOM 0 HA ARG A 22 -18.191 -13.691 7.382 1.00 0.21 H new ATOM 0 HB2 ARG A 22 -17.535 -15.239 4.847 1.00 0.21 H new ATOM 0 HB3 ARG A 22 -17.425 -16.119 6.359 1.00 0.21 H new ATOM 0 HG2 ARG A 22 -19.876 -14.414 5.818 1.00 0.16 H new ATOM 0 HG3 ARG A 22 -19.751 -15.991 5.065 1.00 0.16 H new ATOM 0 HD2 ARG A 22 -19.187 -15.706 8.039 1.00 0.15 H new ATOM 0 HD3 ARG A 22 -20.846 -15.775 7.480 1.00 0.15 H new ATOM 0 HE ARG A 22 -19.749 -17.969 6.167 1.00 0.34 H new ATOM 0 HH11 ARG A 22 -17.976 -17.213 8.796 1.00 4.48 H new ATOM 0 HH12 ARG A 22 -18.487 -18.548 9.833 1.00 4.48 H new ATOM 0 HH21 ARG A 22 -21.161 -19.425 7.696 1.00 3.21 H new ATOM 0 HH22 ARG A 22 -20.323 -19.824 9.200 1.00 3.21 H new ATOM 332 N ARG A 23 -16.134 -14.272 8.571 1.00 0.23 N ATOM 333 CA ARG A 23 -14.907 -14.498 9.363 1.00 0.24 C ATOM 334 C ARG A 23 -13.709 -14.943 8.536 1.00 0.19 C ATOM 335 O ARG A 23 -13.801 -15.818 7.696 1.00 0.19 O ATOM 336 CB ARG A 23 -15.250 -15.643 10.327 1.00 0.34 C ATOM 337 CG ARG A 23 -14.660 -15.401 11.706 1.00 0.41 C ATOM 338 CD ARG A 23 -13.357 -16.193 11.830 1.00 1.99 C ATOM 339 NE ARG A 23 -12.590 -15.705 13.010 1.00 1.71 N ATOM 340 CZ ARG A 23 -11.495 -16.326 13.356 1.00 1.81 C ATOM 341 NH1 ARG A 23 -11.439 -17.624 13.222 1.00 2.22 N ATOM 342 NH2 ARG A 23 -10.492 -15.633 13.819 1.00 1.69 N ATOM 0 H ARG A 23 -16.980 -14.182 9.133 1.00 0.23 H new ATOM 0 HA ARG A 23 -14.624 -13.560 9.841 1.00 0.24 H new ATOM 0 HB2 ARG A 23 -16.333 -15.743 10.405 1.00 0.34 H new ATOM 0 HB3 ARG A 23 -14.871 -16.583 9.927 1.00 0.34 H new ATOM 0 HG2 ARG A 23 -14.471 -14.338 11.855 1.00 0.41 H new ATOM 0 HG3 ARG A 23 -15.365 -15.710 12.478 1.00 0.41 H new ATOM 0 HD2 ARG A 23 -13.574 -17.256 11.938 1.00 1.99 H new ATOM 0 HD3 ARG A 23 -12.762 -16.079 10.924 1.00 1.99 H new ATOM 0 HE ARG A 23 -12.916 -14.897 13.540 1.00 1.71 H new ATOM 0 HH11 ARG A 23 -12.242 -18.134 12.853 1.00 2.22 H new ATOM 0 HH12 ARG A 23 -10.593 -18.128 13.487 1.00 2.22 H new ATOM 0 HH21 ARG A 23 -10.570 -14.620 13.907 1.00 1.69 H new ATOM 0 HH22 ARG A 23 -9.630 -16.104 14.093 1.00 1.69 H new ATOM 356 N GLY A 24 -12.604 -14.337 8.822 1.00 0.22 N ATOM 357 CA GLY A 24 -11.355 -14.680 8.084 1.00 0.24 C ATOM 358 C GLY A 24 -11.279 -13.853 6.809 1.00 0.25 C ATOM 359 O GLY A 24 -10.216 -13.645 6.259 1.00 0.37 O ATOM 0 H GLY A 24 -12.503 -13.615 9.536 1.00 0.22 H new ATOM 0 HA2 GLY A 24 -10.484 -14.485 8.710 1.00 0.24 H new ATOM 0 HA3 GLY A 24 -11.342 -15.743 7.843 1.00 0.24 H new ATOM 363 N ASP A 25 -12.416 -13.390 6.367 1.00 0.19 N ATOM 364 CA ASP A 25 -12.423 -12.575 5.134 1.00 0.18 C ATOM 365 C ASP A 25 -11.561 -11.348 5.365 1.00 0.13 C ATOM 366 O ASP A 25 -11.842 -10.551 6.237 1.00 0.04 O ATOM 367 CB ASP A 25 -13.861 -12.132 4.849 1.00 0.20 C ATOM 368 CG ASP A 25 -14.498 -13.094 3.843 1.00 0.27 C ATOM 369 OD1 ASP A 25 -14.091 -14.244 3.860 1.00 0.56 O ATOM 370 OD2 ASP A 25 -15.360 -12.625 3.116 1.00 0.65 O ATOM 0 H ASP A 25 -13.325 -13.541 6.803 1.00 0.19 H new ATOM 0 HA ASP A 25 -12.038 -13.150 4.292 1.00 0.18 H new ATOM 0 HB2 ASP A 25 -14.439 -12.119 5.773 1.00 0.20 H new ATOM 0 HB3 ASP A 25 -13.869 -11.116 4.453 1.00 0.20 H new ATOM 375 N PHE A 26 -10.532 -11.206 4.589 1.00 0.24 N ATOM 376 CA PHE A 26 -9.667 -10.039 4.779 1.00 0.22 C ATOM 377 C PHE A 26 -10.268 -8.771 4.209 1.00 0.18 C ATOM 378 O PHE A 26 -10.295 -8.571 3.011 1.00 0.20 O ATOM 379 CB PHE A 26 -8.356 -10.297 4.056 1.00 0.26 C ATOM 380 CG PHE A 26 -7.463 -11.218 4.891 1.00 0.73 C ATOM 381 CD1 PHE A 26 -7.775 -12.558 5.044 1.00 1.36 C ATOM 382 CD2 PHE A 26 -6.328 -10.719 5.504 1.00 1.44 C ATOM 383 CE1 PHE A 26 -6.963 -13.382 5.799 1.00 2.08 C ATOM 384 CE2 PHE A 26 -5.518 -11.543 6.257 1.00 2.07 C ATOM 385 CZ PHE A 26 -5.835 -12.873 6.404 1.00 2.29 C ATOM 0 H PHE A 26 -10.261 -11.844 3.841 1.00 0.24 H new ATOM 0 HA PHE A 26 -9.531 -9.898 5.851 1.00 0.22 H new ATOM 0 HB2 PHE A 26 -8.551 -10.751 3.085 1.00 0.26 H new ATOM 0 HB3 PHE A 26 -7.844 -9.353 3.869 1.00 0.26 H new ATOM 0 HD1 PHE A 26 -8.658 -12.961 4.571 1.00 1.36 H new ATOM 0 HD2 PHE A 26 -6.074 -9.675 5.392 1.00 1.44 H new ATOM 0 HE1 PHE A 26 -7.213 -14.426 5.915 1.00 2.08 H new ATOM 0 HE2 PHE A 26 -4.634 -11.143 6.732 1.00 2.07 H new ATOM 0 HZ PHE A 26 -5.200 -13.518 6.993 1.00 2.29 H new ATOM 395 N ILE A 27 -10.739 -7.936 5.083 1.00 0.14 N ATOM 396 CA ILE A 27 -11.330 -6.681 4.611 1.00 0.11 C ATOM 397 C ILE A 27 -10.174 -5.767 4.205 1.00 0.10 C ATOM 398 O ILE A 27 -9.128 -5.814 4.822 1.00 0.16 O ATOM 399 CB ILE A 27 -12.148 -6.025 5.779 1.00 0.14 C ATOM 400 CG1 ILE A 27 -13.576 -5.822 5.364 1.00 0.16 C ATOM 401 CG2 ILE A 27 -11.561 -4.641 6.119 1.00 0.16 C ATOM 402 CD1 ILE A 27 -14.288 -7.157 5.574 1.00 0.23 C ATOM 0 H ILE A 27 -10.737 -8.073 6.094 1.00 0.14 H new ATOM 0 HA ILE A 27 -12.001 -6.849 3.769 1.00 0.11 H new ATOM 0 HB ILE A 27 -12.095 -6.689 6.642 1.00 0.14 H new ATOM 0 HG12 ILE A 27 -14.044 -5.036 5.958 1.00 0.16 H new ATOM 0 HG13 ILE A 27 -13.635 -5.512 4.321 1.00 0.16 H new ATOM 0 HG21 ILE A 27 -12.134 -4.192 6.930 1.00 0.16 H new ATOM 0 HG22 ILE A 27 -10.521 -4.752 6.427 1.00 0.16 H new ATOM 0 HG23 ILE A 27 -11.612 -3.998 5.240 1.00 0.16 H new ATOM 0 HD11 ILE A 27 -15.335 -7.061 5.285 1.00 0.23 H new ATOM 0 HD12 ILE A 27 -13.812 -7.923 4.962 1.00 0.23 H new ATOM 0 HD13 ILE A 27 -14.226 -7.441 6.625 1.00 0.23 H new ATOM 414 N HIS A 28 -10.353 -4.981 3.178 1.00 0.14 N ATOM 415 CA HIS A 28 -9.246 -4.079 2.766 1.00 0.22 C ATOM 416 C HIS A 28 -9.584 -2.689 3.216 1.00 0.21 C ATOM 417 O HIS A 28 -10.304 -1.985 2.554 1.00 0.23 O ATOM 418 CB HIS A 28 -9.103 -4.035 1.252 1.00 0.33 C ATOM 419 CG HIS A 28 -7.896 -3.147 0.951 1.00 0.47 C ATOM 420 ND1 HIS A 28 -7.884 -2.154 0.159 1.00 0.71 N ATOM 421 CD2 HIS A 28 -6.641 -3.162 1.523 1.00 0.45 C ATOM 422 CE1 HIS A 28 -6.745 -1.560 0.202 1.00 0.87 C ATOM 423 NE2 HIS A 28 -5.909 -2.147 1.041 1.00 0.72 N ATOM 0 H HIS A 28 -11.203 -4.926 2.617 1.00 0.14 H new ATOM 0 HA HIS A 28 -8.320 -4.448 3.208 1.00 0.22 H new ATOM 0 HB2 HIS A 28 -8.957 -5.037 0.848 1.00 0.33 H new ATOM 0 HB3 HIS A 28 -10.004 -3.633 0.790 1.00 0.33 H new ATOM 0 HD2 HIS A 28 -6.299 -3.883 2.250 1.00 0.45 H new ATOM 0 HE1 HIS A 28 -6.500 -0.684 -0.379 1.00 0.87 H new ATOM 0 HE2 HIS A 28 -4.947 -1.892 1.266 1.00 0.72 H new ATOM 431 N VAL A 29 -9.031 -2.303 4.307 1.00 0.22 N ATOM 432 CA VAL A 29 -9.334 -0.940 4.806 1.00 0.18 C ATOM 433 C VAL A 29 -8.832 0.124 3.845 1.00 0.18 C ATOM 434 O VAL A 29 -7.706 0.575 3.916 1.00 0.20 O ATOM 435 CB VAL A 29 -8.700 -0.758 6.184 1.00 0.32 C ATOM 436 CG1 VAL A 29 -9.473 0.329 6.932 1.00 0.54 C ATOM 437 CG2 VAL A 29 -8.811 -2.079 6.953 1.00 0.10 C ATOM 0 H VAL A 29 -8.389 -2.855 4.876 1.00 0.22 H new ATOM 0 HA VAL A 29 -10.415 -0.827 4.882 1.00 0.18 H new ATOM 0 HB VAL A 29 -7.652 -0.473 6.090 1.00 0.32 H new ATOM 0 HG11 VAL A 29 -9.034 0.473 7.919 1.00 0.54 H new ATOM 0 HG12 VAL A 29 -9.422 1.263 6.372 1.00 0.54 H new ATOM 0 HG13 VAL A 29 -10.515 0.027 7.038 1.00 0.54 H new ATOM 0 HG21 VAL A 29 -8.362 -1.964 7.940 1.00 0.10 H new ATOM 0 HG22 VAL A 29 -9.861 -2.350 7.061 1.00 0.10 H new ATOM 0 HG23 VAL A 29 -8.289 -2.864 6.406 1.00 0.10 H new ATOM 447 N MET A 30 -9.719 0.505 2.974 1.00 0.16 N ATOM 448 CA MET A 30 -9.390 1.540 1.961 1.00 0.16 C ATOM 449 C MET A 30 -9.205 2.889 2.626 1.00 0.24 C ATOM 450 O MET A 30 -8.364 3.672 2.225 1.00 0.33 O ATOM 451 CB MET A 30 -10.578 1.664 0.988 1.00 0.25 C ATOM 452 CG MET A 30 -10.334 0.844 -0.287 1.00 1.17 C ATOM 453 SD MET A 30 -9.703 1.746 -1.727 1.00 1.62 S ATOM 454 CE MET A 30 -10.298 0.611 -3.009 1.00 0.90 C ATOM 0 H MET A 30 -10.669 0.139 2.920 1.00 0.16 H new ATOM 0 HA MET A 30 -8.474 1.252 1.446 1.00 0.16 H new ATOM 0 HB2 MET A 30 -11.490 1.320 1.476 1.00 0.25 H new ATOM 0 HB3 MET A 30 -10.731 2.711 0.727 1.00 0.25 H new ATOM 0 HG2 MET A 30 -9.629 0.047 -0.049 1.00 1.17 H new ATOM 0 HG3 MET A 30 -11.272 0.366 -0.569 1.00 1.17 H new ATOM 0 HE1 MET A 30 -10.010 0.988 -3.991 1.00 0.90 H new ATOM 0 HE2 MET A 30 -9.858 -0.374 -2.855 1.00 0.90 H new ATOM 0 HE3 MET A 30 -11.384 0.536 -2.953 1.00 0.90 H new ATOM 464 N ASP A 31 -9.987 3.143 3.638 1.00 0.22 N ATOM 465 CA ASP A 31 -9.854 4.447 4.326 1.00 0.27 C ATOM 466 C ASP A 31 -10.543 4.424 5.680 1.00 0.35 C ATOM 467 O ASP A 31 -11.726 4.689 5.784 1.00 0.43 O ATOM 468 CB ASP A 31 -10.520 5.520 3.452 1.00 0.27 C ATOM 469 CG ASP A 31 -10.952 6.701 4.328 1.00 0.95 C ATOM 470 OD1 ASP A 31 -10.117 7.137 5.102 1.00 2.22 O ATOM 471 OD2 ASP A 31 -12.097 7.097 4.173 1.00 1.44 O ATOM 0 H ASP A 31 -10.699 2.514 4.010 1.00 0.22 H new ATOM 0 HA ASP A 31 -8.796 4.661 4.480 1.00 0.27 H new ATOM 0 HB2 ASP A 31 -9.826 5.859 2.683 1.00 0.27 H new ATOM 0 HB3 ASP A 31 -11.385 5.100 2.938 1.00 0.27 H new ATOM 476 N ASN A 32 -9.801 4.101 6.698 1.00 0.37 N ATOM 477 CA ASN A 32 -10.424 4.066 8.037 1.00 0.45 C ATOM 478 C ASN A 32 -11.002 5.441 8.360 1.00 0.61 C ATOM 479 O ASN A 32 -10.287 6.331 8.774 1.00 0.82 O ATOM 480 CB ASN A 32 -9.347 3.710 9.069 1.00 0.56 C ATOM 481 CG ASN A 32 -7.985 4.189 8.569 1.00 0.94 C ATOM 482 OD1 ASN A 32 -7.849 5.274 8.038 1.00 0.85 O ATOM 483 ND2 ASN A 32 -6.949 3.409 8.716 1.00 1.74 N ATOM 0 H ASN A 32 -8.810 3.865 6.660 1.00 0.37 H new ATOM 0 HA ASN A 32 -11.222 3.324 8.060 1.00 0.45 H new ATOM 0 HB2 ASN A 32 -9.579 4.175 10.027 1.00 0.56 H new ATOM 0 HB3 ASN A 32 -9.328 2.633 9.234 1.00 0.56 H new ATOM 0 HD21 ASN A 32 -6.032 3.711 8.386 1.00 1.74 H new ATOM 0 HD22 ASN A 32 -7.056 2.497 9.161 1.00 1.74 H new ATOM 490 N SER A 33 -12.287 5.585 8.172 1.00 0.60 N ATOM 491 CA SER A 33 -12.921 6.896 8.459 1.00 0.76 C ATOM 492 C SER A 33 -13.539 6.927 9.843 1.00 0.63 C ATOM 493 O SER A 33 -12.940 7.411 10.783 1.00 0.80 O ATOM 494 CB SER A 33 -14.029 7.128 7.424 1.00 0.92 C ATOM 495 OG SER A 33 -13.355 7.709 6.319 1.00 1.16 O ATOM 0 H SER A 33 -12.917 4.857 7.835 1.00 0.60 H new ATOM 0 HA SER A 33 -12.156 7.671 8.410 1.00 0.76 H new ATOM 0 HB2 SER A 33 -14.517 6.194 7.147 1.00 0.92 H new ATOM 0 HB3 SER A 33 -14.804 7.790 7.811 1.00 0.92 H new ATOM 0 HG SER A 33 -13.065 7.003 5.705 1.00 1.16 H new ATOM 501 N ASP A 34 -14.727 6.409 9.945 1.00 0.50 N ATOM 502 CA ASP A 34 -15.397 6.405 11.261 1.00 0.38 C ATOM 503 C ASP A 34 -14.628 5.537 12.262 1.00 0.29 C ATOM 504 O ASP A 34 -13.863 4.677 11.883 1.00 0.28 O ATOM 505 CB ASP A 34 -16.793 5.795 11.103 1.00 0.44 C ATOM 506 CG ASP A 34 -17.821 6.909 10.882 1.00 0.49 C ATOM 507 OD1 ASP A 34 -17.456 7.855 10.205 1.00 0.59 O ATOM 508 OD2 ASP A 34 -18.913 6.746 11.400 1.00 0.59 O ATOM 0 H ASP A 34 -15.256 5.992 9.179 1.00 0.50 H new ATOM 0 HA ASP A 34 -15.444 7.431 11.625 1.00 0.38 H new ATOM 0 HB2 ASP A 34 -16.805 5.103 10.261 1.00 0.44 H new ATOM 0 HB3 ASP A 34 -17.052 5.219 11.992 1.00 0.44 H new ATOM 513 N PRO A 35 -14.842 5.789 13.529 1.00 0.23 N ATOM 514 CA PRO A 35 -14.170 5.022 14.591 1.00 0.18 C ATOM 515 C PRO A 35 -14.585 3.550 14.569 1.00 0.20 C ATOM 516 O PRO A 35 -13.797 2.686 14.245 1.00 0.30 O ATOM 517 CB PRO A 35 -14.688 5.662 15.891 1.00 0.18 C ATOM 518 CG PRO A 35 -15.888 6.556 15.497 1.00 0.19 C ATOM 519 CD PRO A 35 -15.727 6.868 14.020 1.00 0.23 C ATOM 0 HA PRO A 35 -13.086 5.048 14.480 1.00 0.18 H new ATOM 0 HB2 PRO A 35 -14.993 4.897 16.605 1.00 0.18 H new ATOM 0 HB3 PRO A 35 -13.907 6.252 16.370 1.00 0.18 H new ATOM 0 HG2 PRO A 35 -16.832 6.043 15.685 1.00 0.19 H new ATOM 0 HG3 PRO A 35 -15.900 7.472 16.088 1.00 0.19 H new ATOM 0 HD2 PRO A 35 -16.687 6.865 13.503 1.00 0.23 H new ATOM 0 HD3 PRO A 35 -15.284 7.852 13.864 1.00 0.23 H new ATOM 527 N ASN A 36 -15.826 3.300 14.907 1.00 0.14 N ATOM 528 CA ASN A 36 -16.317 1.893 14.915 1.00 0.18 C ATOM 529 C ASN A 36 -16.764 1.452 13.521 1.00 0.20 C ATOM 530 O ASN A 36 -17.252 0.356 13.347 1.00 0.25 O ATOM 531 CB ASN A 36 -17.505 1.793 15.887 1.00 0.17 C ATOM 532 CG ASN A 36 -17.950 0.329 16.011 1.00 0.17 C ATOM 533 OD1 ASN A 36 -17.586 -0.362 16.938 1.00 1.91 O ATOM 534 ND2 ASN A 36 -18.740 -0.182 15.104 1.00 1.70 N ATOM 0 H ASN A 36 -16.513 4.005 15.175 1.00 0.14 H new ATOM 0 HA ASN A 36 -15.504 1.240 15.231 1.00 0.18 H new ATOM 0 HB2 ASN A 36 -17.221 2.181 16.865 1.00 0.17 H new ATOM 0 HB3 ASN A 36 -18.333 2.406 15.529 1.00 0.17 H new ATOM 0 HD21 ASN A 36 -19.044 -1.153 15.181 1.00 1.70 H new ATOM 0 HD22 ASN A 36 -19.053 0.390 14.319 1.00 1.70 H new ATOM 541 N TRP A 37 -16.582 2.315 12.558 1.00 0.19 N ATOM 542 CA TRP A 37 -16.980 1.973 11.177 1.00 0.24 C ATOM 543 C TRP A 37 -15.878 2.420 10.232 1.00 0.19 C ATOM 544 O TRP A 37 -15.244 3.427 10.454 1.00 0.22 O ATOM 545 CB TRP A 37 -18.288 2.678 10.815 1.00 0.35 C ATOM 546 CG TRP A 37 -19.438 1.835 11.351 1.00 0.42 C ATOM 547 CD1 TRP A 37 -19.798 1.819 12.633 1.00 0.47 C ATOM 548 CD2 TRP A 37 -20.211 1.016 10.643 1.00 0.43 C ATOM 549 NE1 TRP A 37 -20.824 0.968 12.662 1.00 0.52 N ATOM 550 CE2 TRP A 37 -21.147 0.419 11.470 1.00 0.49 C ATOM 551 CE3 TRP A 37 -20.167 0.688 9.309 1.00 0.37 C ATOM 552 CZ2 TRP A 37 -22.039 -0.497 10.960 1.00 0.51 C ATOM 553 CZ3 TRP A 37 -21.061 -0.237 8.800 1.00 0.38 C ATOM 554 CH2 TRP A 37 -21.996 -0.827 9.626 1.00 0.44 C ATOM 0 H TRP A 37 -16.173 3.242 12.676 1.00 0.19 H new ATOM 0 HA TRP A 37 -17.132 0.897 11.094 1.00 0.24 H new ATOM 0 HB2 TRP A 37 -18.315 3.678 11.247 1.00 0.35 H new ATOM 0 HB3 TRP A 37 -18.372 2.795 9.735 1.00 0.35 H new ATOM 0 HD1 TRP A 37 -19.362 2.366 13.455 1.00 0.47 H new ATOM 0 HE1 TRP A 37 -21.328 0.747 13.521 1.00 0.52 H new ATOM 0 HE3 TRP A 37 -19.437 1.151 8.661 1.00 0.37 H new ATOM 0 HZ2 TRP A 37 -22.772 -0.956 11.607 1.00 0.51 H new ATOM 0 HZ3 TRP A 37 -21.027 -0.498 7.753 1.00 0.38 H new ATOM 0 HH2 TRP A 37 -22.693 -1.547 9.225 1.00 0.44 H new ATOM 565 N TRP A 38 -15.668 1.662 9.213 1.00 0.18 N ATOM 566 CA TRP A 38 -14.604 2.019 8.236 1.00 0.15 C ATOM 567 C TRP A 38 -15.015 1.683 6.808 1.00 0.19 C ATOM 568 O TRP A 38 -16.027 1.049 6.585 1.00 0.28 O ATOM 569 CB TRP A 38 -13.393 1.149 8.556 1.00 0.06 C ATOM 570 CG TRP A 38 -12.499 1.729 9.673 1.00 0.12 C ATOM 571 CD1 TRP A 38 -12.508 2.984 10.193 1.00 0.17 C ATOM 572 CD2 TRP A 38 -11.525 1.035 10.230 1.00 0.17 C ATOM 573 NE1 TRP A 38 -11.492 2.961 11.067 1.00 0.25 N ATOM 574 CE2 TRP A 38 -10.822 1.785 11.146 1.00 0.25 C ATOM 575 CE3 TRP A 38 -11.185 -0.270 9.970 1.00 0.14 C ATOM 576 CZ2 TRP A 38 -9.753 1.210 11.812 1.00 0.32 C ATOM 577 CZ3 TRP A 38 -10.121 -0.843 10.633 1.00 0.20 C ATOM 578 CH2 TRP A 38 -9.403 -0.103 11.554 1.00 0.29 C ATOM 0 H TRP A 38 -16.183 0.806 9.005 1.00 0.18 H new ATOM 0 HA TRP A 38 -14.406 3.088 8.310 1.00 0.15 H new ATOM 0 HB2 TRP A 38 -13.735 0.158 8.853 1.00 0.06 H new ATOM 0 HB3 TRP A 38 -12.797 1.023 7.652 1.00 0.06 H new ATOM 0 HD1 TRP A 38 -13.173 3.802 9.959 1.00 0.17 H new ATOM 0 HE1 TRP A 38 -11.241 3.771 11.633 1.00 0.25 H new ATOM 0 HE3 TRP A 38 -11.749 -0.844 9.250 1.00 0.14 H new ATOM 0 HZ2 TRP A 38 -9.192 1.787 12.533 1.00 0.32 H new ATOM 0 HZ3 TRP A 38 -9.849 -1.869 10.433 1.00 0.20 H new ATOM 0 HH2 TRP A 38 -8.568 -0.551 12.073 1.00 0.29 H new ATOM 589 N LYS A 39 -14.210 2.120 5.869 1.00 0.18 N ATOM 590 CA LYS A 39 -14.511 1.841 4.443 1.00 0.20 C ATOM 591 C LYS A 39 -13.470 0.848 3.969 1.00 0.14 C ATOM 592 O LYS A 39 -12.289 1.048 4.181 1.00 0.19 O ATOM 593 CB LYS A 39 -14.401 3.142 3.632 1.00 0.29 C ATOM 594 CG LYS A 39 -14.291 2.808 2.132 1.00 0.29 C ATOM 595 CD LYS A 39 -15.116 3.801 1.307 1.00 0.27 C ATOM 596 CE LYS A 39 -16.550 3.273 1.194 1.00 0.36 C ATOM 597 NZ LYS A 39 -17.496 4.377 0.863 1.00 0.35 N ATOM 0 H LYS A 39 -13.359 2.657 6.036 1.00 0.18 H new ATOM 0 HA LYS A 39 -15.518 1.444 4.317 1.00 0.20 H new ATOM 0 HB2 LYS A 39 -15.274 3.770 3.812 1.00 0.29 H new ATOM 0 HB3 LYS A 39 -13.528 3.710 3.953 1.00 0.29 H new ATOM 0 HG2 LYS A 39 -13.247 2.843 1.820 1.00 0.29 H new ATOM 0 HG3 LYS A 39 -14.644 1.793 1.951 1.00 0.29 H new ATOM 0 HD2 LYS A 39 -15.111 4.782 1.781 1.00 0.27 H new ATOM 0 HD3 LYS A 39 -14.679 3.924 0.316 1.00 0.27 H new ATOM 0 HE2 LYS A 39 -16.599 2.503 0.424 1.00 0.36 H new ATOM 0 HE3 LYS A 39 -16.845 2.805 2.133 1.00 0.36 H new ATOM 0 HZ1 LYS A 39 -18.461 3.997 0.791 1.00 0.35 H new ATOM 0 HZ2 LYS A 39 -17.463 5.099 1.611 1.00 0.35 H new ATOM 0 HZ3 LYS A 39 -17.225 4.806 -0.045 1.00 0.35 H new ATOM 611 N GLY A 40 -13.901 -0.207 3.344 1.00 0.13 N ATOM 612 CA GLY A 40 -12.915 -1.181 2.885 1.00 0.11 C ATOM 613 C GLY A 40 -13.494 -1.990 1.763 1.00 0.14 C ATOM 614 O GLY A 40 -14.389 -1.551 1.071 1.00 0.14 O ATOM 0 H GLY A 40 -14.877 -0.424 3.140 1.00 0.13 H new ATOM 0 HA2 GLY A 40 -12.012 -0.670 2.551 1.00 0.11 H new ATOM 0 HA3 GLY A 40 -12.625 -1.835 3.707 1.00 0.11 H new ATOM 618 N ALA A 41 -12.989 -3.161 1.605 1.00 0.18 N ATOM 619 CA ALA A 41 -13.519 -3.981 0.523 1.00 0.24 C ATOM 620 C ALA A 41 -13.196 -5.457 0.686 1.00 0.23 C ATOM 621 O ALA A 41 -12.239 -5.829 1.334 1.00 0.55 O ATOM 622 CB ALA A 41 -12.888 -3.439 -0.744 1.00 0.30 C ATOM 0 H ALA A 41 -12.247 -3.577 2.168 1.00 0.18 H new ATOM 0 HA ALA A 41 -14.607 -3.925 0.508 1.00 0.24 H new ATOM 0 HB1 ALA A 41 -13.243 -4.011 -1.601 1.00 0.30 H new ATOM 0 HB2 ALA A 41 -13.163 -2.391 -0.868 1.00 0.30 H new ATOM 0 HB3 ALA A 41 -11.803 -3.524 -0.675 1.00 0.30 H new ATOM 628 N CYS A 42 -14.020 -6.263 0.082 1.00 0.16 N ATOM 629 CA CYS A 42 -13.809 -7.728 0.166 1.00 0.24 C ATOM 630 C CYS A 42 -14.687 -8.461 -0.847 1.00 0.63 C ATOM 631 O CYS A 42 -15.462 -7.851 -1.552 1.00 2.34 O ATOM 632 CB CYS A 42 -14.181 -8.185 1.575 1.00 0.18 C ATOM 633 SG CYS A 42 -13.497 -9.761 2.147 1.00 0.90 S ATOM 0 H CYS A 42 -14.829 -5.969 -0.465 1.00 0.16 H new ATOM 0 HA CYS A 42 -12.766 -7.955 -0.054 1.00 0.24 H new ATOM 0 HB2 CYS A 42 -13.869 -7.409 2.274 1.00 0.18 H new ATOM 0 HB3 CYS A 42 -15.268 -8.249 1.633 1.00 0.18 H new ATOM 0 HG CYS A 42 -12.262 -9.590 2.516 1.00 0.90 H new ATOM 639 N HIS A 43 -14.564 -9.758 -0.877 1.00 1.07 N ATOM 640 CA HIS A 43 -15.371 -10.562 -1.834 1.00 0.94 C ATOM 641 C HIS A 43 -15.441 -9.872 -3.197 1.00 1.04 C ATOM 642 O HIS A 43 -16.349 -10.103 -3.971 1.00 1.69 O ATOM 643 CB HIS A 43 -16.798 -10.785 -1.305 1.00 0.83 C ATOM 644 CG HIS A 43 -17.379 -9.495 -0.743 1.00 0.78 C ATOM 645 ND1 HIS A 43 -17.943 -8.585 -1.422 1.00 0.93 N ATOM 646 CD2 HIS A 43 -17.480 -9.084 0.562 1.00 0.61 C ATOM 647 CE1 HIS A 43 -18.382 -7.662 -0.655 1.00 0.88 C ATOM 648 NE2 HIS A 43 -18.123 -7.906 0.619 1.00 0.65 N ATOM 0 H HIS A 43 -13.938 -10.297 -0.278 1.00 1.07 H new ATOM 0 HA HIS A 43 -14.879 -11.528 -1.943 1.00 0.94 H new ATOM 0 HB2 HIS A 43 -17.434 -11.155 -2.109 1.00 0.83 H new ATOM 0 HB3 HIS A 43 -16.787 -11.551 -0.530 1.00 0.83 H new ATOM 0 HD1 HIS A 43 -18.034 -8.589 -2.438 1.00 0.93 H new ATOM 0 HD2 HIS A 43 -17.100 -9.626 1.415 1.00 0.61 H new ATOM 0 HE1 HIS A 43 -18.904 -6.784 -1.006 1.00 0.88 H new ATOM 656 N GLY A 44 -14.473 -9.029 -3.457 1.00 0.64 N ATOM 657 CA GLY A 44 -14.450 -8.305 -4.763 1.00 0.65 C ATOM 658 C GLY A 44 -15.421 -7.115 -4.773 1.00 0.57 C ATOM 659 O GLY A 44 -16.013 -6.817 -5.790 1.00 0.69 O ATOM 0 H GLY A 44 -13.702 -8.812 -2.825 1.00 0.64 H new ATOM 0 HA2 GLY A 44 -13.439 -7.951 -4.964 1.00 0.65 H new ATOM 0 HA3 GLY A 44 -14.712 -8.995 -5.565 1.00 0.65 H new ATOM 663 N GLN A 45 -15.563 -6.447 -3.653 1.00 0.54 N ATOM 664 CA GLN A 45 -16.497 -5.282 -3.621 1.00 0.47 C ATOM 665 C GLN A 45 -16.188 -4.353 -2.447 1.00 0.36 C ATOM 666 O GLN A 45 -15.818 -4.805 -1.386 1.00 0.33 O ATOM 667 CB GLN A 45 -17.923 -5.817 -3.436 1.00 0.50 C ATOM 668 CG GLN A 45 -18.707 -5.680 -4.745 1.00 0.88 C ATOM 669 CD GLN A 45 -20.156 -6.108 -4.509 1.00 0.71 C ATOM 670 OE1 GLN A 45 -20.502 -7.267 -4.629 1.00 1.22 O ATOM 671 NE2 GLN A 45 -21.034 -5.204 -4.171 1.00 1.19 N ATOM 0 H GLN A 45 -15.083 -6.654 -2.777 1.00 0.54 H new ATOM 0 HA GLN A 45 -16.388 -4.723 -4.551 1.00 0.47 H new ATOM 0 HB2 GLN A 45 -17.891 -6.862 -3.129 1.00 0.50 H new ATOM 0 HB3 GLN A 45 -18.427 -5.267 -2.641 1.00 0.50 H new ATOM 0 HG2 GLN A 45 -18.672 -4.649 -5.098 1.00 0.88 H new ATOM 0 HG3 GLN A 45 -18.254 -6.298 -5.521 1.00 0.88 H new ATOM 0 HE21 GLN A 45 -20.749 -4.230 -4.069 1.00 1.19 H new ATOM 0 HE22 GLN A 45 -22.005 -5.471 -4.009 1.00 1.19 H new ATOM 680 N THR A 46 -16.350 -3.070 -2.654 1.00 0.36 N ATOM 681 CA THR A 46 -16.070 -2.120 -1.557 1.00 0.32 C ATOM 682 C THR A 46 -17.326 -1.791 -0.764 1.00 0.33 C ATOM 683 O THR A 46 -18.392 -2.310 -1.031 1.00 0.35 O ATOM 684 CB THR A 46 -15.568 -0.822 -2.162 1.00 0.34 C ATOM 685 OG1 THR A 46 -16.404 -0.571 -3.276 1.00 0.38 O ATOM 686 CG2 THR A 46 -14.168 -0.977 -2.749 1.00 0.33 C ATOM 0 H THR A 46 -16.662 -2.651 -3.530 1.00 0.36 H new ATOM 0 HA THR A 46 -15.337 -2.579 -0.893 1.00 0.32 H new ATOM 0 HB THR A 46 -15.564 -0.048 -1.394 1.00 0.34 H new ATOM 0 HG1 THR A 46 -16.128 0.263 -3.711 1.00 0.38 H new ATOM 0 HG21 THR A 46 -13.844 -0.026 -3.173 1.00 0.33 H new ATOM 0 HG22 THR A 46 -13.476 -1.279 -1.963 1.00 0.33 H new ATOM 0 HG23 THR A 46 -14.183 -1.736 -3.531 1.00 0.33 H new ATOM 694 N GLY A 47 -17.167 -0.923 0.198 1.00 0.32 N ATOM 695 CA GLY A 47 -18.338 -0.528 1.038 1.00 0.35 C ATOM 696 C GLY A 47 -17.907 -0.225 2.475 1.00 0.32 C ATOM 697 O GLY A 47 -16.738 -0.035 2.750 1.00 0.34 O ATOM 0 H GLY A 47 -16.284 -0.472 0.439 1.00 0.32 H new ATOM 0 HA2 GLY A 47 -18.820 0.350 0.607 1.00 0.35 H new ATOM 0 HA3 GLY A 47 -19.077 -1.329 1.038 1.00 0.35 H new ATOM 701 N MET A 48 -18.870 -0.192 3.361 1.00 0.29 N ATOM 702 CA MET A 48 -18.566 0.096 4.788 1.00 0.28 C ATOM 703 C MET A 48 -18.851 -1.114 5.666 1.00 0.24 C ATOM 704 O MET A 48 -19.739 -1.895 5.391 1.00 0.29 O ATOM 705 CB MET A 48 -19.479 1.242 5.228 1.00 0.37 C ATOM 706 CG MET A 48 -19.242 2.443 4.310 1.00 0.44 C ATOM 707 SD MET A 48 -19.927 4.038 4.826 1.00 0.54 S ATOM 708 CE MET A 48 -18.835 4.316 6.242 1.00 0.15 C ATOM 0 H MET A 48 -19.855 -0.353 3.153 1.00 0.29 H new ATOM 0 HA MET A 48 -17.511 0.352 4.889 1.00 0.28 H new ATOM 0 HB2 MET A 48 -20.523 0.932 5.181 1.00 0.37 H new ATOM 0 HB3 MET A 48 -19.273 1.512 6.264 1.00 0.37 H new ATOM 0 HG2 MET A 48 -18.166 2.564 4.185 1.00 0.44 H new ATOM 0 HG3 MET A 48 -19.652 2.203 3.329 1.00 0.44 H new ATOM 0 HE1 MET A 48 -18.873 5.367 6.530 1.00 0.15 H new ATOM 0 HE2 MET A 48 -19.161 3.699 7.079 1.00 0.15 H new ATOM 0 HE3 MET A 48 -17.813 4.050 5.971 1.00 0.15 H new ATOM 718 N PHE A 49 -18.080 -1.241 6.705 1.00 0.19 N ATOM 719 CA PHE A 49 -18.277 -2.384 7.624 1.00 0.23 C ATOM 720 C PHE A 49 -17.830 -1.984 9.033 1.00 0.23 C ATOM 721 O PHE A 49 -16.896 -1.223 9.177 1.00 0.19 O ATOM 722 CB PHE A 49 -17.401 -3.562 7.164 1.00 0.23 C ATOM 723 CG PHE A 49 -15.936 -3.137 7.171 1.00 0.21 C ATOM 724 CD1 PHE A 49 -15.490 -2.170 6.296 1.00 0.21 C ATOM 725 CD2 PHE A 49 -15.054 -3.634 8.118 1.00 0.22 C ATOM 726 CE1 PHE A 49 -14.206 -1.704 6.379 1.00 0.21 C ATOM 727 CE2 PHE A 49 -13.787 -3.153 8.193 1.00 0.21 C ATOM 728 CZ PHE A 49 -13.359 -2.199 7.331 1.00 0.20 C ATOM 0 H PHE A 49 -17.324 -0.603 6.955 1.00 0.19 H new ATOM 0 HA PHE A 49 -19.329 -2.668 7.624 1.00 0.23 H new ATOM 0 HB2 PHE A 49 -17.546 -4.417 7.824 1.00 0.23 H new ATOM 0 HB3 PHE A 49 -17.694 -3.879 6.163 1.00 0.23 H new ATOM 0 HD1 PHE A 49 -16.157 -1.778 5.542 1.00 0.21 H new ATOM 0 HD2 PHE A 49 -15.376 -4.407 8.799 1.00 0.22 H new ATOM 0 HE1 PHE A 49 -13.862 -0.945 5.692 1.00 0.21 H new ATOM 0 HE2 PHE A 49 -13.114 -3.534 8.947 1.00 0.21 H new ATOM 0 HZ PHE A 49 -12.346 -1.829 7.396 1.00 0.20 H new ATOM 738 N PRO A 50 -18.486 -2.484 10.056 1.00 0.28 N ATOM 739 CA PRO A 50 -18.094 -2.135 11.421 1.00 0.27 C ATOM 740 C PRO A 50 -16.631 -2.503 11.651 1.00 0.23 C ATOM 741 O PRO A 50 -16.213 -3.613 11.387 1.00 0.36 O ATOM 742 CB PRO A 50 -19.008 -2.970 12.324 1.00 0.36 C ATOM 743 CG PRO A 50 -19.987 -3.747 11.406 1.00 0.35 C ATOM 744 CD PRO A 50 -19.622 -3.423 9.956 1.00 0.33 C ATOM 0 HA PRO A 50 -18.192 -1.068 11.622 1.00 0.27 H new ATOM 0 HB2 PRO A 50 -18.421 -3.660 12.930 1.00 0.36 H new ATOM 0 HB3 PRO A 50 -19.557 -2.328 13.013 1.00 0.36 H new ATOM 0 HG2 PRO A 50 -19.913 -4.819 11.589 1.00 0.35 H new ATOM 0 HG3 PRO A 50 -21.017 -3.459 11.615 1.00 0.35 H new ATOM 0 HD2 PRO A 50 -19.345 -4.323 9.407 1.00 0.33 H new ATOM 0 HD3 PRO A 50 -20.462 -2.973 9.427 1.00 0.33 H new ATOM 752 N ARG A 51 -15.880 -1.561 12.129 1.00 0.10 N ATOM 753 CA ARG A 51 -14.439 -1.820 12.384 1.00 0.24 C ATOM 754 C ARG A 51 -14.215 -2.917 13.429 1.00 0.35 C ATOM 755 O ARG A 51 -13.270 -3.673 13.340 1.00 0.64 O ATOM 756 CB ARG A 51 -13.830 -0.532 12.943 1.00 0.32 C ATOM 757 CG ARG A 51 -12.330 -0.738 13.160 1.00 0.60 C ATOM 758 CD ARG A 51 -12.022 -0.943 14.644 1.00 0.48 C ATOM 759 NE ARG A 51 -11.976 0.381 15.327 1.00 0.46 N ATOM 760 CZ ARG A 51 -11.176 0.545 16.345 1.00 0.67 C ATOM 761 NH1 ARG A 51 -9.891 0.605 16.133 1.00 0.51 N ATOM 762 NH2 ARG A 51 -11.689 0.634 17.541 1.00 1.28 N ATOM 0 H ARG A 51 -16.200 -0.619 12.356 1.00 0.10 H new ATOM 0 HA ARG A 51 -13.984 -2.140 11.447 1.00 0.24 H new ATOM 0 HB2 ARG A 51 -14.000 0.294 12.253 1.00 0.32 H new ATOM 0 HB3 ARG A 51 -14.312 -0.266 13.883 1.00 0.32 H new ATOM 0 HG2 ARG A 51 -11.990 -1.603 12.590 1.00 0.60 H new ATOM 0 HG3 ARG A 51 -11.781 0.126 12.785 1.00 0.60 H new ATOM 0 HD2 ARG A 51 -12.784 -1.574 15.101 1.00 0.48 H new ATOM 0 HD3 ARG A 51 -11.069 -1.458 14.761 1.00 0.48 H new ATOM 0 HE ARG A 51 -12.563 1.150 15.003 1.00 0.46 H new ATOM 0 HH11 ARG A 51 -9.526 0.524 15.184 1.00 0.51 H new ATOM 0 HH12 ARG A 51 -9.250 0.733 16.916 1.00 0.51 H new ATOM 0 HH21 ARG A 51 -12.699 0.575 17.668 1.00 1.28 H new ATOM 0 HH22 ARG A 51 -11.080 0.762 18.349 1.00 1.28 H new ATOM 776 N ASN A 52 -15.079 -2.980 14.405 1.00 0.15 N ATOM 777 CA ASN A 52 -14.910 -4.021 15.458 1.00 0.24 C ATOM 778 C ASN A 52 -15.301 -5.416 14.992 1.00 0.29 C ATOM 779 O ASN A 52 -15.417 -6.321 15.796 1.00 0.49 O ATOM 780 CB ASN A 52 -15.780 -3.639 16.658 1.00 0.25 C ATOM 781 CG ASN A 52 -15.095 -2.515 17.438 1.00 1.23 C ATOM 782 OD1 ASN A 52 -14.004 -2.781 18.103 1.00 1.94 O flip ATOM 783 ND2 ASN A 52 -15.546 -1.388 17.449 1.00 1.95 N flip ATOM 0 H ASN A 52 -15.884 -2.365 14.519 1.00 0.15 H new ATOM 0 HA ASN A 52 -13.852 -4.056 15.716 1.00 0.24 H new ATOM 0 HB2 ASN A 52 -16.765 -3.316 16.320 1.00 0.25 H new ATOM 0 HB3 ASN A 52 -15.932 -4.505 17.302 1.00 0.25 H new ATOM 0 HD21 ASN A 52 -16.398 -1.175 16.931 1.00 1.95 H new ATOM 0 HD22 ASN A 52 -15.073 -0.654 17.976 1.00 1.95 H new ATOM 790 N TYR A 53 -15.485 -5.566 13.717 1.00 0.13 N ATOM 791 CA TYR A 53 -15.863 -6.901 13.184 1.00 0.17 C ATOM 792 C TYR A 53 -14.679 -7.493 12.444 1.00 0.18 C ATOM 793 O TYR A 53 -14.780 -8.520 11.802 1.00 0.19 O ATOM 794 CB TYR A 53 -17.031 -6.736 12.219 1.00 0.15 C ATOM 795 CG TYR A 53 -18.315 -7.135 12.929 1.00 0.22 C ATOM 796 CD1 TYR A 53 -18.849 -6.339 13.921 1.00 0.38 C ATOM 797 CD2 TYR A 53 -18.981 -8.277 12.557 1.00 0.17 C ATOM 798 CE1 TYR A 53 -20.039 -6.682 14.522 1.00 0.50 C ATOM 799 CE2 TYR A 53 -20.166 -8.618 13.153 1.00 0.28 C ATOM 800 CZ TYR A 53 -20.708 -7.825 14.141 1.00 0.45 C ATOM 801 OH TYR A 53 -21.906 -8.165 14.736 1.00 0.58 O ATOM 0 H TYR A 53 -15.391 -4.827 13.021 1.00 0.13 H new ATOM 0 HA TYR A 53 -16.151 -7.562 14.002 1.00 0.17 H new ATOM 0 HB2 TYR A 53 -17.095 -5.703 11.877 1.00 0.15 H new ATOM 0 HB3 TYR A 53 -16.880 -7.356 11.335 1.00 0.15 H new ATOM 0 HD1 TYR A 53 -18.331 -5.442 14.228 1.00 0.38 H new ATOM 0 HD2 TYR A 53 -18.567 -8.912 11.788 1.00 0.17 H new ATOM 0 HE1 TYR A 53 -20.451 -6.052 15.296 1.00 0.50 H new ATOM 0 HE2 TYR A 53 -20.680 -9.517 12.846 1.00 0.28 H new ATOM 0 HH TYR A 53 -22.240 -9.000 14.346 1.00 0.58 H new ATOM 811 N VAL A 54 -13.577 -6.809 12.551 1.00 0.19 N ATOM 812 CA VAL A 54 -12.343 -7.279 11.877 1.00 0.20 C ATOM 813 C VAL A 54 -11.157 -7.127 12.820 1.00 0.20 C ATOM 814 O VAL A 54 -11.283 -6.559 13.887 1.00 0.20 O ATOM 815 CB VAL A 54 -12.061 -6.412 10.653 1.00 0.19 C ATOM 816 CG1 VAL A 54 -13.083 -6.701 9.549 1.00 0.18 C ATOM 817 CG2 VAL A 54 -12.106 -4.929 11.025 1.00 0.17 C ATOM 0 H VAL A 54 -13.480 -5.942 13.079 1.00 0.19 H new ATOM 0 HA VAL A 54 -12.482 -8.321 11.589 1.00 0.20 H new ATOM 0 HB VAL A 54 -11.063 -6.653 10.286 1.00 0.19 H new ATOM 0 HG11 VAL A 54 -12.869 -6.075 8.682 1.00 0.18 H new ATOM 0 HG12 VAL A 54 -13.022 -7.751 9.262 1.00 0.18 H new ATOM 0 HG13 VAL A 54 -14.086 -6.483 9.916 1.00 0.18 H new ATOM 0 HG21 VAL A 54 -11.903 -4.326 10.140 1.00 0.17 H new ATOM 0 HG22 VAL A 54 -13.094 -4.681 11.414 1.00 0.17 H new ATOM 0 HG23 VAL A 54 -11.354 -4.722 11.786 1.00 0.17 H new ATOM 827 N THR A 55 -10.036 -7.632 12.407 1.00 0.23 N ATOM 828 CA THR A 55 -8.820 -7.531 13.252 1.00 0.24 C ATOM 829 C THR A 55 -7.633 -7.136 12.351 1.00 0.29 C ATOM 830 O THR A 55 -7.370 -7.817 11.382 1.00 0.16 O ATOM 831 CB THR A 55 -8.546 -8.900 13.860 1.00 0.40 C ATOM 832 OG1 THR A 55 -7.139 -8.992 13.980 1.00 0.44 O ATOM 833 CG2 THR A 55 -8.928 -9.994 12.873 1.00 0.51 C ATOM 0 H THR A 55 -9.907 -8.113 11.517 1.00 0.23 H new ATOM 0 HA THR A 55 -8.956 -6.789 14.039 1.00 0.24 H new ATOM 0 HB THR A 55 -9.094 -9.012 14.796 1.00 0.40 H new ATOM 0 HG1 THR A 55 -6.900 -9.859 14.370 1.00 0.44 H new ATOM 0 HG21 THR A 55 -8.729 -10.970 13.316 1.00 0.51 H new ATOM 0 HG22 THR A 55 -9.988 -9.914 12.634 1.00 0.51 H new ATOM 0 HG23 THR A 55 -8.341 -9.883 11.961 1.00 0.51 H new