USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 495 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 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.52 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.24 F(o=-1.7,f=-0.24) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 44 THR OG1 : rot 24:sc= 0.557 USER MOD Single : A 45 LYS NZ :NH3+ 156:sc= -0.364 (180deg=-0.803) USER MOD Single : A 52 SER OG : rot 72:sc= 0.0112 USER MOD Single : A 54 GLN :FLIP amide:sc= 0 F(o=-1.5!,f=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 10.003 6.511 -5.483 1.00 0.00 N ATOM 23 CA PHE A 2 8.725 6.087 -4.920 1.00 0.00 C ATOM 24 C PHE A 2 8.720 6.247 -3.403 1.00 0.00 C ATOM 25 O PHE A 2 9.771 6.426 -2.786 1.00 0.00 O ATOM 26 CB PHE A 2 8.436 4.635 -5.302 1.00 0.00 C ATOM 27 CG PHE A 2 8.421 4.404 -6.786 1.00 0.00 C ATOM 28 CD1 PHE A 2 7.321 4.764 -7.547 1.00 0.00 C ATOM 29 CD2 PHE A 2 9.511 3.828 -7.421 1.00 0.00 C ATOM 30 CE1 PHE A 2 7.306 4.556 -8.913 1.00 0.00 C ATOM 31 CE2 PHE A 2 9.502 3.616 -8.786 1.00 0.00 C ATOM 32 CZ PHE A 2 8.399 3.981 -9.533 1.00 0.00 C ATOM 0 HA PHE A 2 7.941 6.723 -5.332 1.00 0.00 H new ATOM 0 HB2 PHE A 2 9.189 3.990 -4.848 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.472 4.342 -4.886 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.464 5.213 -7.067 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.377 3.542 -6.842 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.442 4.842 -9.495 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.357 3.165 -9.269 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.391 3.817 -10.600 1.00 0.00 H new ATOM 42 N ASP A 3 7.534 6.186 -2.806 1.00 0.00 N ATOM 43 CA ASP A 3 7.400 6.335 -1.360 1.00 0.00 C ATOM 44 C ASP A 3 6.727 5.118 -0.734 1.00 0.00 C ATOM 45 O ASP A 3 5.538 4.878 -0.941 1.00 0.00 O ATOM 46 CB ASP A 3 6.599 7.596 -1.030 1.00 0.00 C ATOM 47 CG ASP A 3 6.655 7.945 0.444 1.00 0.00 C ATOM 48 OD1 ASP A 3 5.849 7.388 1.218 1.00 0.00 O ATOM 49 OD2 ASP A 3 7.506 8.777 0.824 1.00 0.00 O ATOM 0 H ASP A 3 6.654 6.035 -3.299 1.00 0.00 H new ATOM 0 HA ASP A 3 8.403 6.422 -0.942 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.985 8.432 -1.614 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.560 7.452 -1.328 1.00 0.00 H new ATOM 54 N ILE A 4 7.494 4.357 0.040 1.00 0.00 N ATOM 55 CA ILE A 4 6.979 3.170 0.706 1.00 0.00 C ATOM 56 C ILE A 4 6.305 3.528 2.029 1.00 0.00 C ATOM 57 O ILE A 4 6.819 4.337 2.802 1.00 0.00 O ATOM 58 CB ILE A 4 8.108 2.159 0.977 1.00 0.00 C ATOM 59 CG1 ILE A 4 8.903 1.894 -0.304 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.536 0.865 1.531 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.156 1.072 -0.085 1.00 0.00 C ATOM 0 H ILE A 4 8.480 4.544 0.221 1.00 0.00 H new ATOM 0 HA ILE A 4 6.242 2.721 0.039 1.00 0.00 H new ATOM 0 HB ILE A 4 8.785 2.581 1.720 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.262 1.379 -1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.179 2.848 -0.753 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.346 0.160 1.718 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.011 1.069 2.464 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.841 0.436 0.809 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.666 0.925 -1.037 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.818 1.595 0.605 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.887 0.103 0.335 1.00 0.00 H new ATOM 73 N TYR A 5 5.150 2.918 2.276 1.00 0.00 N ATOM 74 CA TYR A 5 4.392 3.159 3.497 1.00 0.00 C ATOM 75 C TYR A 5 4.334 1.898 4.352 1.00 0.00 C ATOM 76 O TYR A 5 4.545 0.792 3.856 1.00 0.00 O ATOM 77 CB TYR A 5 2.974 3.622 3.161 1.00 0.00 C ATOM 78 CG TYR A 5 2.920 4.946 2.433 1.00 0.00 C ATOM 79 CD1 TYR A 5 2.848 6.143 3.134 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.938 4.999 1.044 1.00 0.00 C ATOM 81 CE1 TYR A 5 2.794 7.355 2.472 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.886 6.207 0.376 1.00 0.00 C ATOM 83 CZ TYR A 5 2.814 7.382 1.094 1.00 0.00 C ATOM 84 OH TYR A 5 2.761 8.587 0.432 1.00 0.00 O ATOM 0 H TYR A 5 4.717 2.248 1.641 1.00 0.00 H new ATOM 0 HA TYR A 5 4.898 3.942 4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.489 2.862 2.549 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.400 3.702 4.084 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.834 6.126 4.214 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.994 4.081 0.478 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.736 8.277 3.032 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.902 6.231 -0.704 1.00 0.00 H new ATOM 0 HH TYR A 5 2.785 8.430 -0.535 1.00 0.00 H new ATOM 94 N VAL A 6 4.045 2.071 5.638 1.00 0.00 N ATOM 95 CA VAL A 6 3.962 0.945 6.558 1.00 0.00 C ATOM 96 C VAL A 6 2.633 0.937 7.310 1.00 0.00 C ATOM 97 O VAL A 6 2.173 1.974 7.789 1.00 0.00 O ATOM 98 CB VAL A 6 5.126 0.965 7.571 1.00 0.00 C ATOM 99 CG1 VAL A 6 5.131 2.265 8.361 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.048 -0.235 8.505 1.00 0.00 C ATOM 0 H VAL A 6 3.865 2.980 6.065 1.00 0.00 H new ATOM 0 HA VAL A 6 4.031 0.038 5.957 1.00 0.00 H new ATOM 0 HB VAL A 6 6.062 0.903 7.015 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.960 2.257 9.069 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.246 3.106 7.677 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.191 2.365 8.904 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.878 -0.201 9.211 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.105 -0.210 9.052 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.105 -1.154 7.922 1.00 0.00 H new ATOM 110 N VAL A 7 2.020 -0.240 7.405 1.00 0.00 N ATOM 111 CA VAL A 7 0.746 -0.388 8.100 1.00 0.00 C ATOM 112 C VAL A 7 0.968 -0.647 9.587 1.00 0.00 C ATOM 113 O VAL A 7 1.693 -1.568 9.963 1.00 0.00 O ATOM 114 CB VAL A 7 -0.090 -1.539 7.507 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.475 -1.578 8.135 1.00 0.00 C ATOM 116 CG2 VAL A 7 -0.186 -1.404 5.995 1.00 0.00 C ATOM 0 H VAL A 7 2.386 -1.106 7.009 1.00 0.00 H new ATOM 0 HA VAL A 7 0.200 0.546 7.970 1.00 0.00 H new ATOM 0 HB VAL A 7 0.411 -2.480 7.735 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.048 -2.398 7.702 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.383 -1.728 9.211 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.988 -0.636 7.943 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.780 -2.225 5.593 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.661 -0.456 5.744 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.814 -1.434 5.563 1.00 0.00 H new ATOM 126 N THR A 8 0.344 0.171 10.427 1.00 0.00 N ATOM 127 CA THR A 8 0.480 0.030 11.871 1.00 0.00 C ATOM 128 C THR A 8 -0.883 0.019 12.557 1.00 0.00 C ATOM 129 O THR A 8 -0.983 0.240 13.765 1.00 0.00 O ATOM 130 CB THR A 8 1.332 1.167 12.465 1.00 0.00 C ATOM 131 OG1 THR A 8 0.761 2.437 12.128 1.00 0.00 O ATOM 132 CG2 THR A 8 2.761 1.097 11.948 1.00 0.00 C ATOM 0 H THR A 8 -0.261 0.938 10.133 1.00 0.00 H new ATOM 0 HA THR A 8 0.979 -0.923 12.050 1.00 0.00 H new ATOM 0 HB THR A 8 1.346 1.052 13.549 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.308 3.154 12.511 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.345 1.910 12.381 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.204 0.142 12.230 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.760 1.189 10.862 1.00 0.00 H new ATOM 140 N ALA A 9 -1.930 -0.247 11.782 1.00 0.00 N ATOM 141 CA ALA A 9 -3.286 -0.284 12.317 1.00 0.00 C ATOM 142 C ALA A 9 -4.056 -1.493 11.794 1.00 0.00 C ATOM 143 O ALA A 9 -5.260 -1.614 12.021 1.00 0.00 O ATOM 144 CB ALA A 9 -4.023 1.001 11.970 1.00 0.00 C ATOM 0 H ALA A 9 -1.865 -0.440 10.782 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.218 -0.374 13.401 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.034 0.961 12.375 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.493 1.851 12.399 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.070 1.112 10.887 1.00 0.00 H new ATOM 150 N ASP A 10 -3.353 -2.383 11.099 1.00 0.00 N ATOM 151 CA ASP A 10 -3.969 -3.583 10.540 1.00 0.00 C ATOM 152 C ASP A 10 -5.126 -3.216 9.614 1.00 0.00 C ATOM 153 O ASP A 10 -6.271 -3.095 10.052 1.00 0.00 O ATOM 154 CB ASP A 10 -4.464 -4.502 11.661 1.00 0.00 C ATOM 155 CG ASP A 10 -5.178 -5.730 11.131 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.492 -6.656 10.651 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.426 -5.765 11.195 1.00 0.00 O ATOM 0 H ASP A 10 -2.355 -2.296 10.909 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.214 -4.112 9.958 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.617 -4.813 12.272 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.139 -3.946 12.312 1.00 0.00 H new ATOM 162 N TYR A 11 -4.819 -3.038 8.333 1.00 0.00 N ATOM 163 CA TYR A 11 -5.833 -2.677 7.347 1.00 0.00 C ATOM 164 C TYR A 11 -6.221 -3.882 6.494 1.00 0.00 C ATOM 165 O TYR A 11 -5.526 -4.227 5.539 1.00 0.00 O ATOM 166 CB TYR A 11 -5.319 -1.548 6.450 1.00 0.00 C ATOM 167 CG TYR A 11 -6.387 -0.936 5.570 1.00 0.00 C ATOM 168 CD1 TYR A 11 -6.661 -1.455 4.311 1.00 0.00 C ATOM 169 CD2 TYR A 11 -7.121 0.162 6.001 1.00 0.00 C ATOM 170 CE1 TYR A 11 -7.636 -0.896 3.505 1.00 0.00 C ATOM 171 CE2 TYR A 11 -8.097 0.726 5.202 1.00 0.00 C ATOM 172 CZ TYR A 11 -8.351 0.193 3.956 1.00 0.00 C ATOM 173 OH TYR A 11 -9.323 0.752 3.158 1.00 0.00 O ATOM 0 H TYR A 11 -3.878 -3.138 7.953 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.719 -2.336 7.883 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.885 -0.768 7.076 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.518 -1.933 5.819 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.104 -2.309 3.956 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.925 0.582 6.977 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.836 -1.310 2.528 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -8.658 1.580 5.552 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.733 1.510 3.624 1.00 0.00 H new ATOM 183 N LEU A 12 -7.334 -4.518 6.849 1.00 0.00 N ATOM 184 CA LEU A 12 -7.815 -5.682 6.111 1.00 0.00 C ATOM 185 C LEU A 12 -9.180 -5.398 5.482 1.00 0.00 C ATOM 186 O LEU A 12 -10.013 -4.718 6.080 1.00 0.00 O ATOM 187 CB LEU A 12 -7.900 -6.900 7.036 1.00 0.00 C ATOM 188 CG LEU A 12 -8.872 -6.768 8.212 1.00 0.00 C ATOM 189 CD1 LEU A 12 -10.255 -7.271 7.823 1.00 0.00 C ATOM 190 CD2 LEU A 12 -8.349 -7.527 9.421 1.00 0.00 C ATOM 0 H LEU A 12 -7.918 -4.248 7.640 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.107 -5.897 5.311 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.191 -7.766 6.442 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.905 -7.105 7.431 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.953 -5.713 8.475 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.931 -7.169 8.672 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.633 -6.685 6.985 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.192 -8.320 7.533 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.052 -7.423 10.248 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.239 -8.582 9.169 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.381 -7.121 9.714 1.00 0.00 H new ATOM 202 N PRO A 13 -9.425 -5.908 4.259 1.00 0.00 N ATOM 203 CA PRO A 13 -10.701 -5.703 3.561 1.00 0.00 C ATOM 204 C PRO A 13 -11.888 -6.233 4.354 1.00 0.00 C ATOM 205 O PRO A 13 -11.955 -7.422 4.665 1.00 0.00 O ATOM 206 CB PRO A 13 -10.541 -6.505 2.265 1.00 0.00 C ATOM 207 CG PRO A 13 -9.070 -6.630 2.073 1.00 0.00 C ATOM 208 CD PRO A 13 -8.485 -6.710 3.453 1.00 0.00 C ATOM 0 HA PRO A 13 -10.904 -4.644 3.404 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.014 -7.484 2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.008 -5.993 1.423 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.825 -7.519 1.492 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.672 -5.774 1.528 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.426 -7.739 3.807 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.475 -6.303 3.487 1.00 0.00 H new ATOM 216 N LEU A 14 -12.822 -5.346 4.679 1.00 0.00 N ATOM 217 CA LEU A 14 -14.009 -5.740 5.426 1.00 0.00 C ATOM 218 C LEU A 14 -15.045 -6.345 4.488 1.00 0.00 C ATOM 219 O LEU A 14 -15.820 -5.626 3.855 1.00 0.00 O ATOM 220 CB LEU A 14 -14.603 -4.535 6.160 1.00 0.00 C ATOM 221 CG LEU A 14 -13.680 -3.875 7.186 1.00 0.00 C ATOM 222 CD1 LEU A 14 -14.308 -2.597 7.721 1.00 0.00 C ATOM 223 CD2 LEU A 14 -13.373 -4.835 8.326 1.00 0.00 C ATOM 0 H LEU A 14 -12.780 -4.356 4.438 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.721 -6.490 6.163 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -14.892 -3.787 5.422 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.515 -4.852 6.667 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.743 -3.619 6.691 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -13.639 -2.140 8.450 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -14.477 -1.903 6.898 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -15.259 -2.831 8.199 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -12.715 -4.347 9.045 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.301 -5.122 8.820 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.882 -5.724 7.931 1.00 0.00 H new ATOM 235 N GLY A 15 -15.050 -7.670 4.399 1.00 0.00 N ATOM 236 CA GLY A 15 -15.993 -8.353 3.534 1.00 0.00 C ATOM 237 C GLY A 15 -15.477 -8.483 2.115 1.00 0.00 C ATOM 238 O GLY A 15 -14.410 -9.053 1.886 1.00 0.00 O ATOM 0 H GLY A 15 -14.417 -8.284 4.911 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -16.200 -9.345 3.936 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.937 -7.809 3.527 1.00 0.00 H new ATOM 242 N ALA A 16 -16.234 -7.953 1.160 1.00 0.00 N ATOM 243 CA ALA A 16 -15.846 -8.012 -0.243 1.00 0.00 C ATOM 244 C ALA A 16 -15.867 -6.626 -0.878 1.00 0.00 C ATOM 245 O ALA A 16 -16.930 -6.099 -1.207 1.00 0.00 O ATOM 246 CB ALA A 16 -16.760 -8.959 -1.005 1.00 0.00 C ATOM 0 H ALA A 16 -17.120 -7.478 1.333 1.00 0.00 H new ATOM 0 HA ALA A 16 -14.825 -8.391 -0.296 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -16.458 -8.993 -2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.689 -9.958 -0.575 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.789 -8.606 -0.936 1.00 0.00 H new ATOM 252 N GLU A 17 -14.685 -6.037 -1.043 1.00 0.00 N ATOM 253 CA GLU A 17 -14.566 -4.712 -1.641 1.00 0.00 C ATOM 254 C GLU A 17 -13.933 -4.797 -3.026 1.00 0.00 C ATOM 255 O GLU A 17 -13.172 -5.721 -3.314 1.00 0.00 O ATOM 256 CB GLU A 17 -13.736 -3.795 -0.741 1.00 0.00 C ATOM 257 CG GLU A 17 -14.390 -3.502 0.600 1.00 0.00 C ATOM 258 CD GLU A 17 -13.550 -2.591 1.473 1.00 0.00 C ATOM 259 OE1 GLU A 17 -13.637 -1.357 1.301 1.00 0.00 O ATOM 260 OE2 GLU A 17 -12.805 -3.112 2.329 1.00 0.00 O ATOM 0 H GLU A 17 -13.797 -6.457 -0.771 1.00 0.00 H new ATOM 0 HA GLU A 17 -15.568 -4.295 -1.744 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.763 -4.254 -0.568 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -13.557 -2.854 -1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -15.364 -3.041 0.432 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -14.568 -4.440 1.126 1.00 0.00 H new ATOM 267 N GLN A 18 -14.254 -3.829 -3.880 1.00 0.00 N ATOM 268 CA GLN A 18 -13.716 -3.798 -5.236 1.00 0.00 C ATOM 269 C GLN A 18 -12.483 -2.904 -5.315 1.00 0.00 C ATOM 270 O GLN A 18 -12.399 -1.884 -4.630 1.00 0.00 O ATOM 271 CB GLN A 18 -14.780 -3.303 -6.219 1.00 0.00 C ATOM 272 CG GLN A 18 -16.015 -4.186 -6.277 1.00 0.00 C ATOM 273 CD GLN A 18 -17.034 -3.694 -7.286 1.00 0.00 C ATOM 274 OE1 GLN A 18 -17.021 -4.100 -8.448 1.00 0.00 O ATOM 275 NE2 GLN A 18 -17.921 -2.810 -6.845 1.00 0.00 N ATOM 0 H GLN A 18 -14.883 -3.057 -3.657 1.00 0.00 H new ATOM 0 HA GLN A 18 -13.424 -4.813 -5.505 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.079 -2.293 -5.939 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -14.341 -3.241 -7.215 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -15.718 -5.204 -6.532 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -16.476 -4.226 -5.290 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -17.894 -2.502 -5.873 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -18.629 -2.439 -7.478 1.00 0.00 H new ATOM 284 N ASP A 19 -11.527 -3.298 -6.154 1.00 0.00 N ATOM 285 CA ASP A 19 -10.293 -2.537 -6.332 1.00 0.00 C ATOM 286 C ASP A 19 -9.540 -2.396 -5.013 1.00 0.00 C ATOM 287 O ASP A 19 -8.709 -1.500 -4.854 1.00 0.00 O ATOM 288 CB ASP A 19 -10.599 -1.155 -6.913 1.00 0.00 C ATOM 289 CG ASP A 19 -11.253 -1.232 -8.279 1.00 0.00 C ATOM 290 OD1 ASP A 19 -12.499 -1.285 -8.339 1.00 0.00 O ATOM 291 OD2 ASP A 19 -10.517 -1.240 -9.289 1.00 0.00 O ATOM 0 H ASP A 19 -11.584 -4.143 -6.723 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.659 -3.083 -7.030 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.254 -0.614 -6.230 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.674 -0.583 -6.988 1.00 0.00 H new ATOM 296 N ALA A 20 -9.830 -3.288 -4.072 1.00 0.00 N ATOM 297 CA ALA A 20 -9.182 -3.261 -2.766 1.00 0.00 C ATOM 298 C ALA A 20 -8.200 -4.418 -2.614 1.00 0.00 C ATOM 299 O ALA A 20 -8.400 -5.494 -3.177 1.00 0.00 O ATOM 300 CB ALA A 20 -10.225 -3.304 -1.659 1.00 0.00 C ATOM 0 H ALA A 20 -10.510 -4.039 -4.190 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.620 -2.330 -2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.728 -3.283 -0.689 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.885 -2.441 -1.747 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.811 -4.219 -1.747 1.00 0.00 H new ATOM 306 N ILE A 21 -7.137 -4.185 -1.848 1.00 0.00 N ATOM 307 CA ILE A 21 -6.122 -5.206 -1.615 1.00 0.00 C ATOM 308 C ILE A 21 -5.973 -5.493 -0.123 1.00 0.00 C ATOM 309 O ILE A 21 -6.152 -4.604 0.710 1.00 0.00 O ATOM 310 CB ILE A 21 -4.758 -4.780 -2.194 1.00 0.00 C ATOM 311 CG1 ILE A 21 -3.735 -5.911 -2.048 1.00 0.00 C ATOM 312 CG2 ILE A 21 -4.263 -3.513 -1.510 1.00 0.00 C ATOM 313 CD1 ILE A 21 -2.416 -5.630 -2.735 1.00 0.00 C ATOM 0 H ILE A 21 -6.957 -3.298 -1.379 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.451 -6.112 -2.123 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.883 -4.569 -3.256 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.552 -6.089 -0.988 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.159 -6.828 -2.457 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.299 -3.226 -1.930 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.982 -2.709 -1.668 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.153 -3.696 -0.441 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.742 -6.474 -2.589 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.586 -5.482 -3.801 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.969 -4.731 -2.310 1.00 0.00 H new ATOM 325 N THR A 22 -5.648 -6.739 0.208 1.00 0.00 N ATOM 326 CA THR A 22 -5.484 -7.141 1.600 1.00 0.00 C ATOM 327 C THR A 22 -4.086 -6.811 2.113 1.00 0.00 C ATOM 328 O THR A 22 -3.092 -7.356 1.632 1.00 0.00 O ATOM 329 CB THR A 22 -5.744 -8.649 1.784 1.00 0.00 C ATOM 330 OG1 THR A 22 -7.036 -8.990 1.267 1.00 0.00 O ATOM 331 CG2 THR A 22 -5.665 -9.038 3.254 1.00 0.00 C ATOM 0 H THR A 22 -5.493 -7.487 -0.468 1.00 0.00 H new ATOM 0 HA THR A 22 -6.218 -6.579 2.177 1.00 0.00 H new ATOM 0 HB THR A 22 -4.976 -9.196 1.237 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.193 -9.950 1.386 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.852 -10.107 3.358 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.673 -8.804 3.639 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.414 -8.482 3.818 1.00 0.00 H new ATOM 339 N LEU A 23 -4.019 -5.914 3.092 1.00 0.00 N ATOM 340 CA LEU A 23 -2.747 -5.513 3.681 1.00 0.00 C ATOM 341 C LEU A 23 -2.622 -6.041 5.106 1.00 0.00 C ATOM 342 O LEU A 23 -3.623 -6.289 5.776 1.00 0.00 O ATOM 343 CB LEU A 23 -2.608 -3.989 3.677 1.00 0.00 C ATOM 344 CG LEU A 23 -2.346 -3.362 2.306 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.427 -1.845 2.392 1.00 0.00 C ATOM 346 CD2 LEU A 23 -0.988 -3.793 1.771 1.00 0.00 C ATOM 0 H LEU A 23 -4.833 -5.450 3.495 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.947 -5.941 3.077 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.520 -3.556 4.088 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.794 -3.713 4.347 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.114 -3.711 1.615 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.238 -1.414 1.409 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.420 -1.552 2.732 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.680 -1.480 3.097 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.820 -3.337 0.795 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.207 -3.473 2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.963 -4.878 1.673 1.00 0.00 H new ATOM 358 N ARG A 24 -1.386 -6.208 5.562 1.00 0.00 N ATOM 359 CA ARG A 24 -1.128 -6.709 6.907 1.00 0.00 C ATOM 360 C ARG A 24 -0.362 -5.678 7.728 1.00 0.00 C ATOM 361 O ARG A 24 0.495 -4.965 7.204 1.00 0.00 O ATOM 362 CB ARG A 24 -0.337 -8.016 6.839 1.00 0.00 C ATOM 363 CG ARG A 24 -0.989 -9.075 5.964 1.00 0.00 C ATOM 364 CD ARG A 24 -0.121 -10.318 5.850 1.00 0.00 C ATOM 365 NE ARG A 24 -0.692 -11.301 4.931 1.00 0.00 N ATOM 366 CZ ARG A 24 -0.086 -12.437 4.595 1.00 0.00 C ATOM 367 NH1 ARG A 24 1.103 -12.736 5.101 1.00 0.00 N ATOM 368 NH2 ARG A 24 -0.672 -13.277 3.753 1.00 0.00 N ATOM 0 H ARG A 24 -0.546 -6.004 5.020 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.085 -6.897 7.393 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.663 -7.807 6.459 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.218 -8.412 7.847 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.959 -9.345 6.380 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.171 -8.665 4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.874 -10.035 5.506 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.002 -10.769 6.835 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.607 -11.105 4.524 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.557 -12.094 5.751 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.564 -13.608 4.840 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.587 -13.052 3.363 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.208 -14.148 3.495 1.00 0.00 H new ATOM 382 N GLU A 25 -0.679 -5.600 9.017 1.00 0.00 N ATOM 383 CA GLU A 25 -0.016 -4.656 9.909 1.00 0.00 C ATOM 384 C GLU A 25 1.480 -4.943 9.985 1.00 0.00 C ATOM 385 O GLU A 25 1.912 -5.870 10.672 1.00 0.00 O ATOM 386 CB GLU A 25 -0.636 -4.716 11.307 1.00 0.00 C ATOM 387 CG GLU A 25 0.076 -3.843 12.329 1.00 0.00 C ATOM 388 CD GLU A 25 -0.564 -3.914 13.703 1.00 0.00 C ATOM 389 OE1 GLU A 25 -0.182 -4.804 14.491 1.00 0.00 O ATOM 390 OE2 GLU A 25 -1.446 -3.079 13.990 1.00 0.00 O ATOM 0 H GLU A 25 -1.389 -6.178 9.466 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.155 -3.653 9.506 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.680 -4.410 11.245 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.627 -5.749 11.655 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.119 -4.152 12.402 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.073 -2.809 11.984 1.00 0.00 H new ATOM 397 N GLY A 26 2.264 -4.142 9.269 1.00 0.00 N ATOM 398 CA GLY A 26 3.703 -4.322 9.260 1.00 0.00 C ATOM 399 C GLY A 26 4.240 -4.600 7.870 1.00 0.00 C ATOM 400 O GLY A 26 5.360 -5.089 7.715 1.00 0.00 O ATOM 0 H GLY A 26 1.926 -3.370 8.694 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.181 -3.428 9.660 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.968 -5.147 9.921 1.00 0.00 H new ATOM 404 N GLN A 27 3.437 -4.286 6.857 1.00 0.00 N ATOM 405 CA GLN A 27 3.822 -4.501 5.476 1.00 0.00 C ATOM 406 C GLN A 27 4.278 -3.198 4.826 1.00 0.00 C ATOM 407 O GLN A 27 3.738 -2.129 5.111 1.00 0.00 O ATOM 408 CB GLN A 27 2.635 -5.078 4.710 1.00 0.00 C ATOM 409 CG GLN A 27 2.807 -6.536 4.317 1.00 0.00 C ATOM 410 CD GLN A 27 4.086 -6.803 3.540 1.00 0.00 C ATOM 411 OE1 GLN A 27 4.518 -5.833 2.739 1.00 0.00 O flip ATOM 412 NE2 GLN A 27 4.674 -7.878 3.651 1.00 0.00 N flip ATOM 0 H GLN A 27 2.509 -3.879 6.974 1.00 0.00 H new ATOM 0 HA GLN A 27 4.657 -5.201 5.448 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.738 -4.980 5.321 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.473 -4.486 3.809 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.802 -7.151 5.217 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.953 -6.846 3.715 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.310 -8.596 4.277 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.526 -8.051 3.117 1.00 0.00 H new ATOM 421 N TYR A 28 5.276 -3.296 3.952 1.00 0.00 N ATOM 422 CA TYR A 28 5.806 -2.125 3.261 1.00 0.00 C ATOM 423 C TYR A 28 5.414 -2.146 1.787 1.00 0.00 C ATOM 424 O TYR A 28 5.440 -3.197 1.145 1.00 0.00 O ATOM 425 CB TYR A 28 7.327 -2.073 3.399 1.00 0.00 C ATOM 426 CG TYR A 28 7.809 -2.184 4.828 1.00 0.00 C ATOM 427 CD1 TYR A 28 7.776 -1.087 5.678 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.294 -3.386 5.326 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.214 -1.183 6.985 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.734 -3.491 6.633 1.00 0.00 C ATOM 431 CZ TYR A 28 8.692 -2.387 7.458 1.00 0.00 C ATOM 432 OH TYR A 28 9.128 -2.487 8.759 1.00 0.00 O ATOM 0 H TYR A 28 5.734 -4.174 3.706 1.00 0.00 H new ATOM 0 HA TYR A 28 5.378 -1.233 3.720 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.765 -2.881 2.813 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.690 -1.138 2.973 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.402 -0.143 5.312 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.328 -4.253 4.683 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.182 -0.319 7.633 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.109 -4.433 7.006 1.00 0.00 H new ATOM 0 HH TYR A 28 9.432 -3.402 8.933 1.00 0.00 H new ATOM 442 N VAL A 29 5.051 -0.983 1.254 1.00 0.00 N ATOM 443 CA VAL A 29 4.645 -0.887 -0.144 1.00 0.00 C ATOM 444 C VAL A 29 4.762 0.540 -0.682 1.00 0.00 C ATOM 445 O VAL A 29 4.167 1.471 -0.140 1.00 0.00 O ATOM 446 CB VAL A 29 3.193 -1.377 -0.323 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.292 -0.784 0.750 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.673 -1.033 -1.709 1.00 0.00 C ATOM 0 H VAL A 29 5.030 -0.100 1.765 1.00 0.00 H new ATOM 0 HA VAL A 29 5.324 -1.523 -0.712 1.00 0.00 H new ATOM 0 HB VAL A 29 3.185 -2.462 -0.218 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.272 -1.141 0.607 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.649 -1.089 1.734 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.309 0.304 0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.648 -1.388 -1.812 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.698 0.048 -1.849 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.300 -1.511 -2.462 1.00 0.00 H new ATOM 458 N GLU A 30 5.526 0.696 -1.762 1.00 0.00 N ATOM 459 CA GLU A 30 5.710 1.995 -2.401 1.00 0.00 C ATOM 460 C GLU A 30 4.473 2.388 -3.204 1.00 0.00 C ATOM 461 O GLU A 30 3.720 1.530 -3.665 1.00 0.00 O ATOM 462 CB GLU A 30 6.933 1.963 -3.318 1.00 0.00 C ATOM 463 CG GLU A 30 6.882 0.858 -4.361 1.00 0.00 C ATOM 464 CD GLU A 30 8.122 0.821 -5.232 1.00 0.00 C ATOM 465 OE1 GLU A 30 9.176 0.364 -4.742 1.00 0.00 O ATOM 466 OE2 GLU A 30 8.038 1.246 -6.403 1.00 0.00 O ATOM 0 H GLU A 30 6.030 -0.067 -2.214 1.00 0.00 H new ATOM 0 HA GLU A 30 5.865 2.738 -1.619 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.023 2.925 -3.823 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.829 1.837 -2.711 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.765 -0.103 -3.861 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.004 0.999 -4.991 1.00 0.00 H new ATOM 473 N VAL A 31 4.272 3.693 -3.367 1.00 0.00 N ATOM 474 CA VAL A 31 3.129 4.207 -4.111 1.00 0.00 C ATOM 475 C VAL A 31 3.479 4.427 -5.581 1.00 0.00 C ATOM 476 O VAL A 31 4.590 4.845 -5.908 1.00 0.00 O ATOM 477 CB VAL A 31 2.624 5.536 -3.509 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.682 6.622 -3.638 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.323 5.966 -4.170 1.00 0.00 C ATOM 0 H VAL A 31 4.888 4.414 -2.992 1.00 0.00 H new ATOM 0 HA VAL A 31 2.341 3.458 -4.039 1.00 0.00 H new ATOM 0 HB VAL A 31 2.429 5.378 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.305 7.550 -3.208 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.584 6.316 -3.108 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.916 6.779 -4.691 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.985 6.905 -3.731 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.486 6.103 -5.239 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.565 5.199 -4.014 1.00 0.00 H new ATOM 489 N LEU A 32 2.526 4.140 -6.463 1.00 0.00 N ATOM 490 CA LEU A 32 2.730 4.313 -7.897 1.00 0.00 C ATOM 491 C LEU A 32 1.971 5.532 -8.411 1.00 0.00 C ATOM 492 O LEU A 32 2.573 6.545 -8.766 1.00 0.00 O ATOM 493 CB LEU A 32 2.282 3.062 -8.657 1.00 0.00 C ATOM 494 CG LEU A 32 3.187 1.839 -8.496 1.00 0.00 C ATOM 495 CD1 LEU A 32 2.600 0.646 -9.232 1.00 0.00 C ATOM 496 CD2 LEU A 32 4.591 2.139 -9.001 1.00 0.00 C ATOM 0 H LEU A 32 1.604 3.786 -6.209 1.00 0.00 H new ATOM 0 HA LEU A 32 3.795 4.469 -8.068 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.278 2.796 -8.326 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.214 3.306 -9.717 1.00 0.00 H new ATOM 0 HG LEU A 32 3.251 1.596 -7.435 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.255 -0.216 -9.108 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.616 0.415 -8.824 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.508 0.882 -10.292 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.218 1.256 -8.877 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.548 2.409 -10.056 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.013 2.967 -8.432 1.00 0.00 H new ATOM 508 N ASP A 33 0.646 5.426 -8.445 1.00 0.00 N ATOM 509 CA ASP A 33 -0.196 6.520 -8.915 1.00 0.00 C ATOM 510 C ASP A 33 -1.070 7.056 -7.786 1.00 0.00 C ATOM 511 O ASP A 33 -1.193 6.429 -6.734 1.00 0.00 O ATOM 512 CB ASP A 33 -1.076 6.046 -10.075 1.00 0.00 C ATOM 513 CG ASP A 33 -1.767 7.195 -10.785 1.00 0.00 C ATOM 514 OD1 ASP A 33 -1.160 7.770 -11.712 1.00 0.00 O ATOM 515 OD2 ASP A 33 -2.915 7.519 -10.414 1.00 0.00 O ATOM 0 H ASP A 33 0.133 4.594 -8.153 1.00 0.00 H new ATOM 0 HA ASP A 33 0.452 7.325 -9.262 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.464 5.496 -10.790 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.827 5.352 -9.698 1.00 0.00 H new ATOM 520 N ALA A 34 -1.672 8.219 -8.010 1.00 0.00 N ATOM 521 CA ALA A 34 -2.538 8.837 -7.012 1.00 0.00 C ATOM 522 C ALA A 34 -3.995 8.805 -7.460 1.00 0.00 C ATOM 523 O ALA A 34 -4.841 8.196 -6.804 1.00 0.00 O ATOM 524 CB ALA A 34 -2.099 10.269 -6.746 1.00 0.00 C ATOM 0 H ALA A 34 -1.576 8.753 -8.874 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.454 8.265 -6.088 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.754 10.718 -5.999 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.073 10.273 -6.378 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -2.155 10.844 -7.670 1.00 0.00 H new ATOM 530 N ALA A 35 -4.276 9.463 -8.582 1.00 0.00 N ATOM 531 CA ALA A 35 -5.627 9.521 -9.134 1.00 0.00 C ATOM 532 C ALA A 35 -6.604 10.159 -8.150 1.00 0.00 C ATOM 533 O ALA A 35 -6.838 11.366 -8.191 1.00 0.00 O ATOM 534 CB ALA A 35 -6.101 8.129 -9.530 1.00 0.00 C ATOM 0 H ALA A 35 -3.580 9.967 -9.131 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.596 10.147 -10.026 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.109 8.191 -9.939 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.429 7.716 -10.282 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.105 7.483 -8.652 1.00 0.00 H new ATOM 540 N HIS A 36 -7.171 9.341 -7.269 1.00 0.00 N ATOM 541 CA HIS A 36 -8.123 9.827 -6.277 1.00 0.00 C ATOM 542 C HIS A 36 -7.394 10.298 -5.017 1.00 0.00 C ATOM 543 O HIS A 36 -6.703 9.512 -4.369 1.00 0.00 O ATOM 544 CB HIS A 36 -9.123 8.726 -5.920 1.00 0.00 C ATOM 545 CG HIS A 36 -9.855 8.173 -7.103 1.00 0.00 C ATOM 546 ND1 HIS A 36 -9.915 6.824 -7.386 1.00 0.00 N ATOM 547 CD2 HIS A 36 -10.565 8.792 -8.077 1.00 0.00 C ATOM 548 CE1 HIS A 36 -10.628 6.638 -8.482 1.00 0.00 C ATOM 549 NE2 HIS A 36 -11.034 7.815 -8.920 1.00 0.00 N ATOM 0 H HIS A 36 -6.988 8.339 -7.222 1.00 0.00 H new ATOM 0 HA HIS A 36 -8.662 10.672 -6.704 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -8.594 7.915 -5.419 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -9.847 9.122 -5.208 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.731 9.855 -8.172 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -10.842 5.685 -8.942 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -11.604 7.973 -9.751 1.00 0.00 H new ATOM 558 N PRO A 37 -7.536 11.589 -4.649 1.00 0.00 N ATOM 559 CA PRO A 37 -6.881 12.153 -3.459 1.00 0.00 C ATOM 560 C PRO A 37 -7.127 11.322 -2.203 1.00 0.00 C ATOM 561 O PRO A 37 -6.304 11.306 -1.288 1.00 0.00 O ATOM 562 CB PRO A 37 -7.538 13.526 -3.328 1.00 0.00 C ATOM 563 CG PRO A 37 -7.891 13.889 -4.712 1.00 0.00 C ATOM 564 CD PRO A 37 -8.340 12.609 -5.357 1.00 0.00 C ATOM 0 HA PRO A 37 -5.796 12.184 -3.563 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -8.420 13.486 -2.689 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.857 14.253 -2.886 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -8.683 14.638 -4.732 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -7.036 14.315 -5.237 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.409 12.443 -5.227 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.145 12.606 -6.429 1.00 0.00 H new ATOM 572 N LEU A 38 -8.263 10.634 -2.167 1.00 0.00 N ATOM 573 CA LEU A 38 -8.617 9.800 -1.024 1.00 0.00 C ATOM 574 C LEU A 38 -7.758 8.540 -0.988 1.00 0.00 C ATOM 575 O LEU A 38 -6.985 8.330 -0.053 1.00 0.00 O ATOM 576 CB LEU A 38 -10.102 9.429 -1.082 1.00 0.00 C ATOM 577 CG LEU A 38 -10.662 8.755 0.173 1.00 0.00 C ATOM 578 CD1 LEU A 38 -12.141 9.070 0.327 1.00 0.00 C ATOM 579 CD2 LEU A 38 -10.443 7.249 0.118 1.00 0.00 C ATOM 0 H LEU A 38 -8.955 10.637 -2.917 1.00 0.00 H new ATOM 0 HA LEU A 38 -8.430 10.367 -0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.678 10.334 -1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -10.260 8.764 -1.931 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.130 9.147 1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.525 8.584 1.224 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.276 10.148 0.412 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -12.684 8.704 -0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -10.848 6.789 1.019 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -10.948 6.840 -0.757 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -9.376 7.039 0.052 1.00 0.00 H new ATOM 591 N ARG A 39 -7.901 7.703 -2.012 1.00 0.00 N ATOM 592 CA ARG A 39 -7.140 6.461 -2.101 1.00 0.00 C ATOM 593 C ARG A 39 -6.155 6.507 -3.267 1.00 0.00 C ATOM 594 O ARG A 39 -6.527 6.839 -4.393 1.00 0.00 O ATOM 595 CB ARG A 39 -8.089 5.273 -2.264 1.00 0.00 C ATOM 596 CG ARG A 39 -9.049 5.415 -3.434 1.00 0.00 C ATOM 597 CD ARG A 39 -9.988 4.225 -3.531 1.00 0.00 C ATOM 598 NE ARG A 39 -10.820 4.086 -2.339 1.00 0.00 N ATOM 599 CZ ARG A 39 -11.372 2.940 -1.954 1.00 0.00 C ATOM 600 NH1 ARG A 39 -11.173 1.834 -2.659 1.00 0.00 N ATOM 601 NH2 ARG A 39 -12.121 2.898 -0.860 1.00 0.00 N ATOM 0 H ARG A 39 -8.538 7.863 -2.793 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.573 6.342 -1.178 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.501 4.365 -2.396 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.664 5.150 -1.346 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.630 6.330 -3.320 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.483 5.510 -4.361 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.626 4.337 -4.407 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.406 3.315 -3.675 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.987 4.916 -1.770 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.595 1.862 -3.499 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -11.598 0.956 -2.361 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.274 3.746 -0.314 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.544 2.018 -0.565 1.00 0.00 H new ATOM 615 N TRP A 40 -4.900 6.168 -2.990 1.00 0.00 N ATOM 616 CA TRP A 40 -3.861 6.172 -4.014 1.00 0.00 C ATOM 617 C TRP A 40 -3.496 4.752 -4.436 1.00 0.00 C ATOM 618 O TRP A 40 -3.673 3.802 -3.674 1.00 0.00 O ATOM 619 CB TRP A 40 -2.611 6.892 -3.502 1.00 0.00 C ATOM 620 CG TRP A 40 -2.845 8.329 -3.141 1.00 0.00 C ATOM 621 CD1 TRP A 40 -3.730 9.191 -3.721 1.00 0.00 C ATOM 622 CD2 TRP A 40 -2.173 9.075 -2.119 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.653 10.424 -3.121 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.703 10.378 -2.134 1.00 0.00 C ATOM 625 CE3 TRP A 40 -1.174 8.765 -1.191 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -2.269 11.370 -1.258 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -0.744 9.750 -0.321 1.00 0.00 C ATOM 628 CH2 TRP A 40 -1.291 11.038 -0.360 1.00 0.00 C ATOM 0 H TRP A 40 -4.578 5.887 -2.064 1.00 0.00 H new ATOM 0 HA TRP A 40 -4.254 6.701 -4.882 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.232 6.364 -2.627 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.835 6.841 -4.266 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.395 8.940 -4.534 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -4.212 11.241 -3.369 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.746 7.774 -1.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.689 12.365 -1.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.027 9.522 0.401 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.934 11.785 0.333 1.00 0.00 H new ATOM 639 N LEU A 41 -2.986 4.617 -5.658 1.00 0.00 N ATOM 640 CA LEU A 41 -2.584 3.317 -6.182 1.00 0.00 C ATOM 641 C LEU A 41 -1.209 2.930 -5.648 1.00 0.00 C ATOM 642 O LEU A 41 -0.270 3.725 -5.696 1.00 0.00 O ATOM 643 CB LEU A 41 -2.563 3.342 -7.714 1.00 0.00 C ATOM 644 CG LEU A 41 -2.040 2.067 -8.382 1.00 0.00 C ATOM 645 CD1 LEU A 41 -2.932 0.880 -8.049 1.00 0.00 C ATOM 646 CD2 LEU A 41 -1.948 2.257 -9.889 1.00 0.00 C ATOM 0 H LEU A 41 -2.842 5.394 -6.303 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.310 2.574 -5.852 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.575 3.531 -8.072 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.948 4.181 -8.039 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.041 1.863 -7.996 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.542 -0.015 -8.534 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.950 0.730 -6.970 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.944 1.074 -8.405 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.575 1.342 -10.349 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.936 2.487 -10.288 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.267 3.079 -10.111 1.00 0.00 H new ATOM 658 N VAL A 42 -1.096 1.708 -5.138 1.00 0.00 N ATOM 659 CA VAL A 42 0.167 1.225 -4.593 1.00 0.00 C ATOM 660 C VAL A 42 0.472 -0.192 -5.067 1.00 0.00 C ATOM 661 O VAL A 42 -0.433 -0.951 -5.417 1.00 0.00 O ATOM 662 CB VAL A 42 0.157 1.252 -3.052 1.00 0.00 C ATOM 663 CG1 VAL A 42 0.031 2.682 -2.544 1.00 0.00 C ATOM 664 CG2 VAL A 42 -0.968 0.386 -2.507 1.00 0.00 C ATOM 0 H VAL A 42 -1.862 1.036 -5.091 1.00 0.00 H new ATOM 0 HA VAL A 42 0.945 1.896 -4.957 1.00 0.00 H new ATOM 0 HB VAL A 42 1.103 0.844 -2.695 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.026 2.682 -1.454 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.875 3.271 -2.903 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.898 3.118 -2.911 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.957 0.419 -1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.925 0.760 -2.872 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.830 -0.643 -2.840 1.00 0.00 H new ATOM 674 N ARG A 43 1.755 -0.541 -5.074 1.00 0.00 N ATOM 675 CA ARG A 43 2.191 -1.865 -5.505 1.00 0.00 C ATOM 676 C ARG A 43 3.259 -2.411 -4.565 1.00 0.00 C ATOM 677 O ARG A 43 4.377 -1.895 -4.518 1.00 0.00 O ATOM 678 CB ARG A 43 2.736 -1.805 -6.932 1.00 0.00 C ATOM 679 CG ARG A 43 3.188 -3.152 -7.471 1.00 0.00 C ATOM 680 CD ARG A 43 3.830 -3.014 -8.842 1.00 0.00 C ATOM 681 NE ARG A 43 4.999 -2.140 -8.812 1.00 0.00 N ATOM 682 CZ ARG A 43 5.896 -2.068 -9.791 1.00 0.00 C ATOM 683 NH1 ARG A 43 5.760 -2.821 -10.876 1.00 0.00 N ATOM 684 NH2 ARG A 43 6.929 -1.245 -9.687 1.00 0.00 N ATOM 0 H ARG A 43 2.513 0.077 -4.785 1.00 0.00 H new ATOM 0 HA ARG A 43 1.330 -2.533 -5.481 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.966 -1.401 -7.589 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.576 -1.111 -6.962 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.899 -3.603 -6.778 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.333 -3.826 -7.534 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.123 -3.999 -9.206 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.099 -2.618 -9.547 1.00 0.00 H new ATOM 0 HE ARG A 43 5.136 -1.550 -7.992 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.966 -3.456 -10.960 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.449 -2.764 -11.626 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.037 -0.665 -8.855 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.616 -1.191 -10.439 1.00 0.00 H new ATOM 698 N THR A 44 2.909 -3.453 -3.818 1.00 0.00 N ATOM 699 CA THR A 44 3.836 -4.068 -2.875 1.00 0.00 C ATOM 700 C THR A 44 5.145 -4.453 -3.555 1.00 0.00 C ATOM 701 O THR A 44 5.151 -5.220 -4.518 1.00 0.00 O ATOM 702 CB THR A 44 3.221 -5.321 -2.224 1.00 0.00 C ATOM 703 OG1 THR A 44 2.961 -6.314 -3.224 1.00 0.00 O ATOM 704 CG2 THR A 44 1.929 -4.975 -1.498 1.00 0.00 C ATOM 0 H THR A 44 1.988 -3.890 -3.848 1.00 0.00 H new ATOM 0 HA THR A 44 4.039 -3.326 -2.103 1.00 0.00 H new ATOM 0 HB THR A 44 3.933 -5.714 -1.498 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.546 -6.162 -3.996 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.513 -5.876 -1.046 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.135 -4.240 -0.720 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.213 -4.561 -2.208 1.00 0.00 H new ATOM 712 N LYS A 45 6.252 -3.915 -3.051 1.00 0.00 N ATOM 713 CA LYS A 45 7.567 -4.207 -3.613 1.00 0.00 C ATOM 714 C LYS A 45 7.919 -5.685 -3.426 1.00 0.00 C ATOM 715 O LYS A 45 8.039 -6.159 -2.295 1.00 0.00 O ATOM 716 CB LYS A 45 8.636 -3.326 -2.961 1.00 0.00 C ATOM 717 CG LYS A 45 8.538 -3.265 -1.445 1.00 0.00 C ATOM 718 CD LYS A 45 9.804 -2.692 -0.830 1.00 0.00 C ATOM 719 CE LYS A 45 9.715 -2.650 0.687 1.00 0.00 C ATOM 720 NZ LYS A 45 9.442 -3.995 1.266 1.00 0.00 N ATOM 0 H LYS A 45 6.265 -3.276 -2.256 1.00 0.00 H new ATOM 0 HA LYS A 45 7.536 -3.990 -4.681 1.00 0.00 H new ATOM 0 HB2 LYS A 45 9.621 -3.701 -3.238 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.556 -2.316 -3.362 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.683 -2.652 -1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.360 -4.265 -1.050 1.00 0.00 H new ATOM 0 HD2 LYS A 45 10.661 -3.296 -1.129 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.973 -1.686 -1.214 1.00 0.00 H new ATOM 0 HE2 LYS A 45 10.649 -2.262 1.095 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.926 -1.960 0.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.780 -4.025 2.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.419 -4.181 1.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.936 -4.720 0.708 1.00 0.00 H new ATOM 734 N PRO A 46 8.087 -6.438 -4.532 1.00 0.00 N ATOM 735 CA PRO A 46 8.418 -7.863 -4.470 1.00 0.00 C ATOM 736 C PRO A 46 9.899 -8.114 -4.205 1.00 0.00 C ATOM 737 O PRO A 46 10.706 -7.184 -4.187 1.00 0.00 O ATOM 738 CB PRO A 46 8.035 -8.361 -5.860 1.00 0.00 C ATOM 739 CG PRO A 46 8.272 -7.190 -6.750 1.00 0.00 C ATOM 740 CD PRO A 46 7.966 -5.966 -5.927 1.00 0.00 C ATOM 0 HA PRO A 46 7.901 -8.368 -3.654 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.642 -9.216 -6.157 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.994 -8.682 -5.894 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.303 -7.173 -7.104 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.633 -7.236 -7.632 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.666 -5.157 -6.138 1.00 0.00 H new ATOM 0 HD3 PRO A 46 6.966 -5.584 -6.135 1.00 0.00 H new ATOM 806 N PRO A 51 5.179 -12.664 -5.433 1.00 0.00 N ATOM 807 CA PRO A 51 4.283 -12.063 -6.428 1.00 0.00 C ATOM 808 C PRO A 51 3.865 -10.645 -6.050 1.00 0.00 C ATOM 809 O PRO A 51 3.410 -10.401 -4.933 1.00 0.00 O ATOM 810 CB PRO A 51 3.064 -12.993 -6.428 1.00 0.00 C ATOM 811 CG PRO A 51 3.139 -13.725 -5.132 1.00 0.00 C ATOM 812 CD PRO A 51 4.599 -13.885 -4.845 1.00 0.00 C ATOM 0 HA PRO A 51 4.765 -11.972 -7.401 1.00 0.00 H new ATOM 0 HB2 PRO A 51 2.136 -12.427 -6.509 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.092 -13.681 -7.273 1.00 0.00 H new ATOM 0 HG2 PRO A 51 2.642 -13.168 -4.338 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.644 -14.694 -5.200 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.797 -13.953 -3.775 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.005 -14.787 -5.302 1.00 0.00 H new ATOM 820 N SER A 52 4.021 -9.716 -6.988 1.00 0.00 N ATOM 821 CA SER A 52 3.654 -8.325 -6.753 1.00 0.00 C ATOM 822 C SER A 52 2.174 -8.099 -7.045 1.00 0.00 C ATOM 823 O SER A 52 1.622 -8.681 -7.980 1.00 0.00 O ATOM 824 CB SER A 52 4.508 -7.397 -7.621 1.00 0.00 C ATOM 825 OG SER A 52 4.105 -6.047 -7.474 1.00 0.00 O ATOM 0 H SER A 52 4.399 -9.902 -7.917 1.00 0.00 H new ATOM 0 HA SER A 52 3.837 -8.097 -5.703 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.557 -7.499 -7.344 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.424 -7.693 -8.667 1.00 0.00 H new ATOM 0 HG SER A 52 4.370 -5.721 -6.589 1.00 0.00 H new ATOM 831 N ARG A 53 1.535 -7.253 -6.241 1.00 0.00 N ATOM 832 CA ARG A 53 0.117 -6.958 -6.414 1.00 0.00 C ATOM 833 C ARG A 53 -0.144 -5.457 -6.317 1.00 0.00 C ATOM 834 O ARG A 53 0.639 -4.719 -5.721 1.00 0.00 O ATOM 835 CB ARG A 53 -0.711 -7.702 -5.363 1.00 0.00 C ATOM 836 CG ARG A 53 -2.203 -7.711 -5.654 1.00 0.00 C ATOM 837 CD ARG A 53 -2.523 -8.532 -6.893 1.00 0.00 C ATOM 838 NE ARG A 53 -2.094 -9.921 -6.752 1.00 0.00 N ATOM 839 CZ ARG A 53 -1.832 -10.722 -7.780 1.00 0.00 C ATOM 840 NH1 ARG A 53 -1.948 -10.273 -9.023 1.00 0.00 N ATOM 841 NH2 ARG A 53 -1.449 -11.973 -7.566 1.00 0.00 N ATOM 0 H ARG A 53 1.977 -6.761 -5.465 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.181 -7.295 -7.407 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -0.357 -8.731 -5.296 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -0.543 -7.243 -4.389 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -2.740 -8.119 -4.797 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.554 -6.688 -5.793 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -3.596 -8.501 -7.082 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.034 -8.087 -7.760 1.00 0.00 H new ATOM 0 HE ARG A 53 -1.989 -10.298 -5.810 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.239 -9.310 -9.192 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.746 -10.891 -9.809 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.355 -12.322 -6.612 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -1.248 -12.587 -8.355 1.00 0.00 H new ATOM 855 N GLN A 54 -1.253 -5.014 -6.906 1.00 0.00 N ATOM 856 CA GLN A 54 -1.619 -3.602 -6.887 1.00 0.00 C ATOM 857 C GLN A 54 -3.042 -3.413 -6.369 1.00 0.00 C ATOM 858 O GLN A 54 -3.969 -4.096 -6.809 1.00 0.00 O ATOM 859 CB GLN A 54 -1.495 -3.002 -8.289 1.00 0.00 C ATOM 860 CG GLN A 54 -0.112 -3.166 -8.899 1.00 0.00 C ATOM 861 CD GLN A 54 -0.014 -2.571 -10.290 1.00 0.00 C ATOM 862 OE1 GLN A 54 0.351 -1.297 -10.363 1.00 0.00 O flip ATOM 863 NE2 GLN A 54 -0.262 -3.249 -11.287 1.00 0.00 N flip ATOM 0 H GLN A 54 -1.913 -5.613 -7.402 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.934 -3.086 -6.214 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.230 -3.472 -8.943 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.740 -1.941 -8.244 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.625 -2.691 -8.252 1.00 0.00 H new ATOM 0 HG3 GLN A 54 0.138 -4.226 -8.943 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -0.539 -4.225 -11.184 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -0.190 -2.835 -12.216 1.00 0.00 H new ATOM 872 N GLY A 55 -3.209 -2.486 -5.431 1.00 0.00 N ATOM 873 CA GLY A 55 -4.522 -2.225 -4.869 1.00 0.00 C ATOM 874 C GLY A 55 -4.680 -0.793 -4.394 1.00 0.00 C ATOM 875 O GLY A 55 -3.693 -0.085 -4.198 1.00 0.00 O ATOM 0 H GLY A 55 -2.458 -1.910 -5.050 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.283 -2.441 -5.619 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.696 -2.902 -4.033 1.00 0.00 H new ATOM 879 N TRP A 56 -5.927 -0.369 -4.208 1.00 0.00 N ATOM 880 CA TRP A 56 -6.216 0.987 -3.750 1.00 0.00 C ATOM 881 C TRP A 56 -6.620 0.985 -2.278 1.00 0.00 C ATOM 882 O TRP A 56 -7.651 0.422 -1.909 1.00 0.00 O ATOM 883 CB TRP A 56 -7.333 1.607 -4.593 1.00 0.00 C ATOM 884 CG TRP A 56 -7.009 1.672 -6.055 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.001 0.630 -6.939 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.649 2.838 -6.805 1.00 0.00 C ATOM 887 NE1 TRP A 56 -6.656 1.077 -8.191 1.00 0.00 N ATOM 888 CE2 TRP A 56 -6.436 2.428 -8.134 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.486 4.188 -6.481 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.067 3.321 -9.138 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -6.121 5.072 -7.479 1.00 0.00 C ATOM 892 CH2 TRP A 56 -5.916 4.636 -8.794 1.00 0.00 C ATOM 0 H TRP A 56 -6.754 -0.945 -4.367 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.311 1.584 -3.864 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -8.246 1.027 -4.456 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.537 2.614 -4.228 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -7.232 -0.395 -6.690 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -6.577 0.498 -9.027 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.642 4.534 -5.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -5.906 2.986 -10.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.992 6.117 -7.240 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -5.633 5.352 -9.551 1.00 0.00 H new ATOM 903 N VAL A 57 -5.801 1.615 -1.443 1.00 0.00 N ATOM 904 CA VAL A 57 -6.074 1.681 -0.011 1.00 0.00 C ATOM 905 C VAL A 57 -5.959 3.112 0.509 1.00 0.00 C ATOM 906 O VAL A 57 -5.439 3.993 -0.177 1.00 0.00 O ATOM 907 CB VAL A 57 -5.114 0.777 0.786 1.00 0.00 C ATOM 908 CG1 VAL A 57 -5.295 -0.679 0.385 1.00 0.00 C ATOM 909 CG2 VAL A 57 -3.672 1.217 0.584 1.00 0.00 C ATOM 0 H VAL A 57 -4.944 2.087 -1.732 1.00 0.00 H new ATOM 0 HA VAL A 57 -7.096 1.329 0.131 1.00 0.00 H new ATOM 0 HB VAL A 57 -5.353 0.871 1.845 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -4.609 -1.302 0.958 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -6.321 -0.987 0.588 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -5.086 -0.792 -0.679 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -3.010 0.566 1.155 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.418 1.155 -0.474 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.554 2.245 0.926 1.00 0.00 H new ATOM 919 N SER A 58 -6.448 3.333 1.726 1.00 0.00 N ATOM 920 CA SER A 58 -6.405 4.655 2.341 1.00 0.00 C ATOM 921 C SER A 58 -5.058 4.898 3.027 1.00 0.00 C ATOM 922 O SER A 58 -4.725 4.218 3.998 1.00 0.00 O ATOM 923 CB SER A 58 -7.538 4.799 3.359 1.00 0.00 C ATOM 924 OG SER A 58 -8.802 4.621 2.744 1.00 0.00 O ATOM 0 H SER A 58 -6.879 2.613 2.306 1.00 0.00 H new ATOM 0 HA SER A 58 -6.530 5.399 1.554 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.411 4.066 4.155 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.491 5.784 3.823 1.00 0.00 H new ATOM 0 HG SER A 58 -9.509 4.716 3.416 1.00 0.00 H new ATOM 930 N PRO A 59 -4.264 5.872 2.536 1.00 0.00 N ATOM 931 CA PRO A 59 -2.953 6.187 3.119 1.00 0.00 C ATOM 932 C PRO A 59 -3.069 6.866 4.480 1.00 0.00 C ATOM 933 O PRO A 59 -2.062 7.159 5.124 1.00 0.00 O ATOM 934 CB PRO A 59 -2.331 7.142 2.098 1.00 0.00 C ATOM 935 CG PRO A 59 -3.495 7.785 1.430 1.00 0.00 C ATOM 936 CD PRO A 59 -4.572 6.737 1.380 1.00 0.00 C ATOM 0 HA PRO A 59 -2.362 5.289 3.300 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.694 7.881 2.583 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -1.709 6.606 1.381 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.829 8.662 1.985 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -3.232 8.123 0.428 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -5.565 7.178 1.462 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.547 6.180 0.444 1.00 0.00 H new ATOM 944 N ALA A 60 -4.302 7.116 4.910 1.00 0.00 N ATOM 945 CA ALA A 60 -4.547 7.760 6.194 1.00 0.00 C ATOM 946 C ALA A 60 -4.007 6.914 7.343 1.00 0.00 C ATOM 947 O ALA A 60 -3.477 7.442 8.321 1.00 0.00 O ATOM 948 CB ALA A 60 -6.035 8.019 6.378 1.00 0.00 C ATOM 0 H ALA A 60 -5.146 6.882 4.387 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.020 8.714 6.202 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -6.204 8.500 7.341 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -6.393 8.669 5.580 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -6.576 7.073 6.345 1.00 0.00 H new ATOM 954 N TYR A 61 -4.146 5.598 7.218 1.00 0.00 N ATOM 955 CA TYR A 61 -3.670 4.676 8.242 1.00 0.00 C ATOM 956 C TYR A 61 -2.235 4.246 7.956 1.00 0.00 C ATOM 957 O TYR A 61 -1.696 3.359 8.619 1.00 0.00 O ATOM 958 CB TYR A 61 -4.579 3.447 8.311 1.00 0.00 C ATOM 959 CG TYR A 61 -6.038 3.782 8.520 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.534 4.057 9.788 1.00 0.00 C ATOM 961 CD2 TYR A 61 -6.921 3.824 7.447 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.868 4.363 9.982 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.256 4.129 7.633 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.724 4.397 8.902 1.00 0.00 C ATOM 965 OH TYR A 61 -10.052 4.701 9.093 1.00 0.00 O ATOM 0 H TYR A 61 -4.585 5.146 6.416 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.693 5.191 9.203 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.475 2.877 7.388 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -4.243 2.803 9.124 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.866 4.031 10.636 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.558 3.615 6.452 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -8.238 4.574 10.975 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.929 4.157 6.789 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.519 4.684 8.231 1.00 0.00 H new ATOM 975 N LEU A 62 -1.623 4.884 6.964 1.00 0.00 N ATOM 976 CA LEU A 62 -0.251 4.574 6.578 1.00 0.00 C ATOM 977 C LEU A 62 0.724 5.602 7.144 1.00 0.00 C ATOM 978 O LEU A 62 0.317 6.656 7.632 1.00 0.00 O ATOM 979 CB LEU A 62 -0.134 4.527 5.052 1.00 0.00 C ATOM 980 CG LEU A 62 -0.250 3.133 4.423 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.425 2.363 5.014 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.403 3.246 2.913 1.00 0.00 C ATOM 0 H LEU A 62 -2.058 5.622 6.410 1.00 0.00 H new ATOM 0 HA LEU A 62 0.006 3.598 6.990 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.909 5.164 4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.826 4.957 4.765 1.00 0.00 H new ATOM 0 HG LEU A 62 0.665 2.584 4.646 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.485 1.378 4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.283 2.250 6.089 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.349 2.909 4.826 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.484 2.249 2.480 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.302 3.817 2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.467 3.753 2.496 1.00 0.00 H new ATOM 994 N ASP A 63 2.013 5.285 7.074 1.00 0.00 N ATOM 995 CA ASP A 63 3.052 6.177 7.576 1.00 0.00 C ATOM 996 C ASP A 63 4.188 6.307 6.565 1.00 0.00 C ATOM 997 O ASP A 63 4.619 5.319 5.973 1.00 0.00 O ATOM 998 CB ASP A 63 3.595 5.666 8.911 1.00 0.00 C ATOM 999 CG ASP A 63 4.705 6.541 9.458 1.00 0.00 C ATOM 1000 OD1 ASP A 63 4.393 7.563 10.105 1.00 0.00 O ATOM 1001 OD2 ASP A 63 5.889 6.206 9.238 1.00 0.00 O ATOM 0 H ASP A 63 2.363 4.415 6.673 1.00 0.00 H new ATOM 0 HA ASP A 63 2.609 7.161 7.729 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.783 5.619 9.636 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.967 4.650 8.783 1.00 0.00 H new ATOM 1006 N ARG A 64 4.666 7.532 6.376 1.00 0.00 N ATOM 1007 CA ARG A 64 5.748 7.796 5.434 1.00 0.00 C ATOM 1008 C ARG A 64 7.047 7.132 5.883 1.00 0.00 C ATOM 1009 O ARG A 64 7.428 7.216 7.051 1.00 0.00 O ATOM 1010 CB ARG A 64 5.960 9.303 5.280 1.00 0.00 C ATOM 1011 CG ARG A 64 4.727 10.042 4.786 1.00 0.00 C ATOM 1012 CD ARG A 64 5.000 11.528 4.608 1.00 0.00 C ATOM 1013 NE ARG A 64 5.450 12.155 5.848 1.00 0.00 N ATOM 1014 CZ ARG A 64 5.470 13.469 6.045 1.00 0.00 C ATOM 1015 NH1 ARG A 64 5.059 14.292 5.089 1.00 0.00 N ATOM 1016 NH2 ARG A 64 5.899 13.962 7.198 1.00 0.00 N ATOM 0 H ARG A 64 4.321 8.359 6.863 1.00 0.00 H new ATOM 0 HA ARG A 64 5.464 7.372 4.471 1.00 0.00 H new ATOM 0 HB2 ARG A 64 6.263 9.719 6.241 1.00 0.00 H new ATOM 0 HB3 ARG A 64 6.781 9.477 4.585 1.00 0.00 H new ATOM 0 HG2 ARG A 64 4.402 9.615 3.837 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.911 9.904 5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 64 5.757 11.667 3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 64 4.094 12.024 4.259 1.00 0.00 H new ATOM 0 HE ARG A 64 5.767 11.550 6.606 1.00 0.00 H new ATOM 0 HH11 ARG A 64 4.727 13.916 4.201 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.075 15.300 5.242 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.215 13.333 7.936 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.914 14.971 7.347 1.00 0.00 H new ATOM 1030 N ARG A 65 7.720 6.471 4.945 1.00 0.00 N ATOM 1031 CA ARG A 65 8.979 5.793 5.233 1.00 0.00 C ATOM 1032 C ARG A 65 9.990 6.038 4.117 1.00 0.00 C ATOM 1033 O ARG A 65 9.702 5.803 2.944 1.00 0.00 O ATOM 1034 CB ARG A 65 8.749 4.290 5.408 1.00 0.00 C ATOM 1035 CG ARG A 65 10.021 3.506 5.691 1.00 0.00 C ATOM 1036 CD ARG A 65 9.757 2.009 5.733 1.00 0.00 C ATOM 1037 NE ARG A 65 10.985 1.242 5.935 1.00 0.00 N ATOM 1038 CZ ARG A 65 11.611 0.584 4.965 1.00 0.00 C ATOM 1039 NH1 ARG A 65 11.132 0.606 3.727 1.00 0.00 N ATOM 1040 NH2 ARG A 65 12.719 -0.096 5.228 1.00 0.00 N ATOM 0 H ARG A 65 7.412 6.391 3.976 1.00 0.00 H new ATOM 0 HA ARG A 65 9.379 6.200 6.162 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.046 4.132 6.226 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.283 3.895 4.505 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.762 3.724 4.922 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.444 3.828 6.642 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.055 1.787 6.536 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.284 1.698 4.801 1.00 0.00 H new ATOM 0 HE ARG A 65 11.384 1.210 6.873 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.281 1.129 3.518 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.615 0.100 2.984 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.093 -0.115 6.177 1.00 0.00 H new ATOM 0 HH22 ARG A 65 13.197 -0.600 4.481 1.00 0.00 H new ATOM 1054 N LEU A 66 11.176 6.512 4.490 1.00 0.00 N ATOM 1055 CA LEU A 66 12.229 6.787 3.519 1.00 0.00 C ATOM 1056 C LEU A 66 13.526 6.082 3.904 1.00 0.00 C ATOM 1057 O LEU A 66 13.914 6.068 5.072 1.00 0.00 O ATOM 1058 CB LEU A 66 12.472 8.295 3.407 1.00 0.00 C ATOM 1059 CG LEU A 66 11.321 9.099 2.796 1.00 0.00 C ATOM 1060 CD1 LEU A 66 11.603 10.590 2.891 1.00 0.00 C ATOM 1061 CD2 LEU A 66 11.097 8.691 1.346 1.00 0.00 C ATOM 0 H LEU A 66 11.431 6.713 5.457 1.00 0.00 H new ATOM 0 HA LEU A 66 11.901 6.405 2.552 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.680 8.688 4.402 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.367 8.459 2.806 1.00 0.00 H new ATOM 0 HG LEU A 66 10.413 8.883 3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 66 10.774 11.146 2.452 1.00 0.00 H new ATOM 0 HD12 LEU A 66 11.716 10.873 3.938 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.521 10.822 2.352 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.275 9.272 0.927 1.00 0.00 H new ATOM 0 HD22 LEU A 66 12.004 8.878 0.771 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.851 7.630 1.300 1.00 0.00 H new