USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 272 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 29 SER OG : rot -31:sc= 0.184 USER MOD Set 1.2: A 31 SER OG : rot 61:sc= 1.27 USER MOD Set 2.1: A 17 HIS : no HE2:sc= -1.03 K(o=-1.2,f=-2.3!) USER MOD Set 2.2: A 22 THR OG1 : rot 180:sc= -0.19 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.005 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0661 USER MOD Single : A 26 HIS : no HD1:sc= -11.7! C(o=-12!,f=-14!) USER MOD Single : A 32 THR OG1 : rot 39:sc= 0.788 USER MOD Single : A 33 GLN : amide:sc= -0.231 X(o=-0.23,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.292 4.425 -16.403 1.00 0.00 N ATOM 2 CA GLY A 1 5.119 3.913 -15.717 1.00 0.00 C ATOM 3 C GLY A 1 4.180 5.016 -15.273 1.00 0.00 C ATOM 4 O GLY A 1 4.263 5.494 -14.141 1.00 0.00 O ATOM 0 H1 GLY A 1 6.902 3.632 -16.686 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.997 4.954 -17.248 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.818 5.057 -15.766 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.585 3.230 -16.377 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.433 3.336 -14.847 1.00 0.00 H new ATOM 8 N SER A 2 3.284 5.425 -16.166 1.00 0.00 N ATOM 9 CA SER A 2 2.329 6.484 -15.862 1.00 0.00 C ATOM 10 C SER A 2 1.159 5.942 -15.045 1.00 0.00 C ATOM 11 O SER A 2 0.907 6.392 -13.928 1.00 0.00 O ATOM 12 CB SER A 2 1.811 7.119 -17.155 1.00 0.00 C ATOM 13 OG SER A 2 2.777 7.991 -17.716 1.00 0.00 O ATOM 0 H SER A 2 3.200 5.039 -17.106 1.00 0.00 H new ATOM 0 HA SER A 2 2.842 7.244 -15.272 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.561 6.338 -17.873 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.893 7.670 -16.951 1.00 0.00 H new ATOM 0 HG SER A 2 2.424 8.383 -18.542 1.00 0.00 H new ATOM 19 N SER A 3 0.449 4.971 -15.612 1.00 0.00 N ATOM 20 CA SER A 3 -0.696 4.369 -14.940 1.00 0.00 C ATOM 21 C SER A 3 -0.241 3.451 -13.809 1.00 0.00 C ATOM 22 O SER A 3 0.620 2.593 -14.000 1.00 0.00 O ATOM 23 CB SER A 3 -1.547 3.584 -15.940 1.00 0.00 C ATOM 24 OG SER A 3 -2.642 2.957 -15.295 1.00 0.00 O ATOM 0 H SER A 3 0.647 4.585 -16.535 1.00 0.00 H new ATOM 0 HA SER A 3 -1.299 5.171 -14.513 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.914 4.256 -16.716 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.932 2.832 -16.434 1.00 0.00 H new ATOM 0 HG SER A 3 -3.172 2.463 -15.955 1.00 0.00 H new ATOM 30 N GLY A 4 -0.827 3.639 -12.631 1.00 0.00 N ATOM 31 CA GLY A 4 -0.469 2.820 -11.486 1.00 0.00 C ATOM 32 C GLY A 4 -1.303 1.557 -11.394 1.00 0.00 C ATOM 33 O GLY A 4 -2.211 1.464 -10.567 1.00 0.00 O ATOM 0 H GLY A 4 -1.542 4.343 -12.448 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.585 2.552 -11.550 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.595 3.402 -10.573 1.00 0.00 H new ATOM 37 N SER A 5 -0.995 0.584 -12.244 1.00 0.00 N ATOM 38 CA SER A 5 -1.727 -0.678 -12.259 1.00 0.00 C ATOM 39 C SER A 5 -0.908 -1.787 -11.605 1.00 0.00 C ATOM 40 O SER A 5 -0.860 -2.913 -12.101 1.00 0.00 O ATOM 41 CB SER A 5 -2.082 -1.069 -13.694 1.00 0.00 C ATOM 42 OG SER A 5 -3.268 -1.844 -13.733 1.00 0.00 O ATOM 0 H SER A 5 -0.244 0.644 -12.932 1.00 0.00 H new ATOM 0 HA SER A 5 -2.647 -0.544 -11.689 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.211 -0.171 -14.298 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.260 -1.634 -14.134 1.00 0.00 H new ATOM 0 HG SER A 5 -3.474 -2.080 -14.662 1.00 0.00 H new ATOM 48 N SER A 6 -0.266 -1.460 -10.488 1.00 0.00 N ATOM 49 CA SER A 6 0.554 -2.427 -9.768 1.00 0.00 C ATOM 50 C SER A 6 0.805 -1.965 -8.335 1.00 0.00 C ATOM 51 O SER A 6 0.565 -0.809 -7.992 1.00 0.00 O ATOM 52 CB SER A 6 1.887 -2.636 -10.489 1.00 0.00 C ATOM 53 OG SER A 6 2.566 -3.774 -9.987 1.00 0.00 O ATOM 0 H SER A 6 -0.298 -0.534 -10.062 1.00 0.00 H new ATOM 0 HA SER A 6 0.014 -3.373 -9.738 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.711 -2.756 -11.558 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.513 -1.752 -10.366 1.00 0.00 H new ATOM 0 HG SER A 6 3.414 -3.886 -10.465 1.00 0.00 H new ATOM 59 N GLY A 7 1.291 -2.881 -7.502 1.00 0.00 N ATOM 60 CA GLY A 7 1.567 -2.550 -6.115 1.00 0.00 C ATOM 61 C GLY A 7 2.857 -3.169 -5.618 1.00 0.00 C ATOM 62 O GLY A 7 2.854 -3.945 -4.663 1.00 0.00 O ATOM 0 H GLY A 7 1.498 -3.845 -7.762 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.622 -1.467 -6.007 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.740 -2.891 -5.492 1.00 0.00 H new ATOM 66 N GLY A 8 3.965 -2.827 -6.268 1.00 0.00 N ATOM 67 CA GLY A 8 5.254 -3.365 -5.872 1.00 0.00 C ATOM 68 C GLY A 8 6.068 -2.382 -5.055 1.00 0.00 C ATOM 69 O GLY A 8 6.626 -1.426 -5.598 1.00 0.00 O ATOM 0 H GLY A 8 3.993 -2.187 -7.062 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.101 -4.275 -5.292 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.816 -3.645 -6.763 1.00 0.00 H new ATOM 73 N LEU A 9 6.134 -2.612 -3.749 1.00 0.00 N ATOM 74 CA LEU A 9 6.886 -1.736 -2.855 1.00 0.00 C ATOM 75 C LEU A 9 8.069 -2.473 -2.239 1.00 0.00 C ATOM 76 O LEU A 9 7.982 -3.647 -1.879 1.00 0.00 O ATOM 77 CB LEU A 9 5.973 -1.199 -1.751 1.00 0.00 C ATOM 78 CG LEU A 9 4.598 -0.701 -2.199 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.719 -0.406 -0.993 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.738 0.536 -3.075 1.00 0.00 C ATOM 0 H LEU A 9 5.677 -3.397 -3.285 1.00 0.00 H new ATOM 0 HA LEU A 9 7.269 -0.900 -3.441 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.829 -1.987 -1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.488 -0.380 -1.248 1.00 0.00 H new ATOM 0 HG LEU A 9 4.122 -1.486 -2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.745 -0.053 -1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.592 -1.315 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.190 0.361 -0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.750 0.876 -3.384 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.234 1.326 -2.512 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.330 0.292 -3.957 1.00 0.00 H new ATOM 92 N PRO A 10 9.203 -1.769 -2.111 1.00 0.00 N ATOM 93 CA PRO A 10 10.427 -2.336 -1.535 1.00 0.00 C ATOM 94 C PRO A 10 10.300 -2.588 -0.036 1.00 0.00 C ATOM 95 O PRO A 10 9.377 -2.106 0.622 1.00 0.00 O ATOM 96 CB PRO A 10 11.479 -1.259 -1.808 1.00 0.00 C ATOM 97 CG PRO A 10 10.705 0.009 -1.916 1.00 0.00 C ATOM 98 CD PRO A 10 9.380 -0.365 -2.518 1.00 0.00 C ATOM 0 HA PRO A 10 10.669 -3.307 -1.967 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.211 -1.208 -1.002 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.029 -1.466 -2.726 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.573 0.470 -0.937 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.227 0.733 -2.541 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.575 0.267 -2.142 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.388 -0.259 -3.603 1.00 0.00 H new ATOM 106 N PRO A 11 11.245 -3.361 0.516 1.00 0.00 N ATOM 107 CA PRO A 11 11.261 -3.693 1.944 1.00 0.00 C ATOM 108 C PRO A 11 11.596 -2.489 2.817 1.00 0.00 C ATOM 109 O PRO A 11 12.752 -2.078 2.906 1.00 0.00 O ATOM 110 CB PRO A 11 12.361 -4.753 2.050 1.00 0.00 C ATOM 111 CG PRO A 11 13.259 -4.483 0.892 1.00 0.00 C ATOM 112 CD PRO A 11 12.374 -3.969 -0.209 1.00 0.00 C ATOM 0 HA PRO A 11 10.286 -4.034 2.293 1.00 0.00 H new ATOM 0 HB2 PRO A 11 12.898 -4.673 2.995 1.00 0.00 H new ATOM 0 HB3 PRO A 11 11.946 -5.760 2.003 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.022 -3.750 1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.780 -5.389 0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.891 -3.239 -0.832 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.043 -4.773 -0.867 1.00 0.00 H new ATOM 120 N GLY A 12 10.577 -1.927 3.459 1.00 0.00 N ATOM 121 CA GLY A 12 10.785 -0.774 4.317 1.00 0.00 C ATOM 122 C GLY A 12 9.568 0.128 4.382 1.00 0.00 C ATOM 123 O GLY A 12 9.447 0.952 5.287 1.00 0.00 O ATOM 0 H GLY A 12 9.611 -2.249 3.401 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.036 -1.113 5.322 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.638 -0.202 3.952 1.00 0.00 H new ATOM 127 N TRP A 13 8.666 -0.029 3.420 1.00 0.00 N ATOM 128 CA TRP A 13 7.452 0.780 3.371 1.00 0.00 C ATOM 129 C TRP A 13 6.428 0.285 4.386 1.00 0.00 C ATOM 130 O TRP A 13 6.538 -0.828 4.901 1.00 0.00 O ATOM 131 CB TRP A 13 6.851 0.750 1.965 1.00 0.00 C ATOM 132 CG TRP A 13 7.609 1.583 0.977 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.516 1.142 0.057 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.527 3.003 0.813 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.003 2.202 -0.670 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.411 3.353 -0.227 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.791 4.012 1.440 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.578 4.670 -0.649 1.00 0.00 C ATOM 139 CZ3 TRP A 13 6.958 5.318 1.020 1.00 0.00 C ATOM 140 CH2 TRP A 13 7.844 5.638 -0.017 1.00 0.00 C ATOM 0 H TRP A 13 8.751 -0.708 2.664 1.00 0.00 H new ATOM 0 HA TRP A 13 7.718 1.807 3.622 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.821 -0.281 1.613 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.820 1.102 2.011 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.808 0.111 -0.080 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.694 2.140 -1.418 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.104 3.775 2.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.262 4.919 -1.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.396 6.106 1.500 1.00 0.00 H new ATOM 0 HH2 TRP A 13 7.950 6.668 -0.324 1.00 0.00 H new ATOM 151 N ARG A 14 5.432 1.119 4.670 1.00 0.00 N ATOM 152 CA ARG A 14 4.389 0.765 5.625 1.00 0.00 C ATOM 153 C ARG A 14 3.066 1.430 5.254 1.00 0.00 C ATOM 154 O ARG A 14 2.993 2.648 5.095 1.00 0.00 O ATOM 155 CB ARG A 14 4.801 1.179 7.039 1.00 0.00 C ATOM 156 CG ARG A 14 5.637 0.133 7.760 1.00 0.00 C ATOM 157 CD ARG A 14 6.427 0.746 8.906 1.00 0.00 C ATOM 158 NE ARG A 14 7.510 -0.127 9.352 1.00 0.00 N ATOM 159 CZ ARG A 14 7.332 -1.161 10.166 1.00 0.00 C ATOM 160 NH1 ARG A 14 6.120 -1.451 10.620 1.00 0.00 N ATOM 161 NH2 ARG A 14 8.368 -1.909 10.526 1.00 0.00 N ATOM 0 H ARG A 14 5.326 2.044 4.252 1.00 0.00 H new ATOM 0 HA ARG A 14 4.254 -0.316 5.595 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.365 2.110 6.986 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.905 1.383 7.625 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.987 -0.653 8.144 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.322 -0.337 7.054 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.840 1.704 8.590 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.757 0.948 9.741 1.00 0.00 H new ATOM 0 HE ARG A 14 8.454 0.068 9.020 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.322 -0.879 10.344 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.986 -2.246 11.245 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.301 -1.690 10.177 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.231 -2.703 11.151 1.00 0.00 H new ATOM 175 N LYS A 15 2.021 0.619 5.118 1.00 0.00 N ATOM 176 CA LYS A 15 0.700 1.127 4.767 1.00 0.00 C ATOM 177 C LYS A 15 -0.078 1.527 6.017 1.00 0.00 C ATOM 178 O LYS A 15 -0.442 0.677 6.832 1.00 0.00 O ATOM 179 CB LYS A 15 -0.082 0.071 3.982 1.00 0.00 C ATOM 180 CG LYS A 15 -1.539 0.437 3.757 1.00 0.00 C ATOM 181 CD LYS A 15 -2.186 -0.466 2.720 1.00 0.00 C ATOM 182 CE LYS A 15 -3.289 0.256 1.962 1.00 0.00 C ATOM 183 NZ LYS A 15 -4.015 -0.656 1.037 1.00 0.00 N ATOM 0 H LYS A 15 2.064 -0.392 5.246 1.00 0.00 H new ATOM 0 HA LYS A 15 0.831 2.011 4.143 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.399 -0.082 3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.033 -0.878 4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.084 0.361 4.698 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.608 1.475 3.431 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.429 -0.816 2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.598 -1.348 3.210 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.994 0.689 2.672 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.859 1.082 1.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.759 -0.126 0.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.348 -1.050 0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.447 -1.430 1.581 1.00 0.00 H new ATOM 197 N ILE A 16 -0.332 2.823 6.161 1.00 0.00 N ATOM 198 CA ILE A 16 -1.070 3.333 7.309 1.00 0.00 C ATOM 199 C ILE A 16 -2.500 3.701 6.925 1.00 0.00 C ATOM 200 O ILE A 16 -2.785 3.999 5.765 1.00 0.00 O ATOM 201 CB ILE A 16 -0.380 4.569 7.917 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.140 4.407 7.870 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.851 4.788 9.348 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.669 3.379 8.847 1.00 0.00 C ATOM 0 H ILE A 16 -0.037 3.539 5.497 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.090 2.535 8.051 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.651 5.445 7.327 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.436 4.123 6.860 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.607 5.370 8.080 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.355 5.665 9.764 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.930 4.944 9.356 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.606 3.913 9.950 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.754 3.317 8.758 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.404 3.672 9.863 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.231 2.406 8.624 1.00 0.00 H new ATOM 216 N HIS A 17 -3.394 3.678 7.908 1.00 0.00 N ATOM 217 CA HIS A 17 -4.795 4.012 7.674 1.00 0.00 C ATOM 218 C HIS A 17 -5.268 5.085 8.650 1.00 0.00 C ATOM 219 O HIS A 17 -5.446 4.821 9.839 1.00 0.00 O ATOM 220 CB HIS A 17 -5.668 2.764 7.808 1.00 0.00 C ATOM 221 CG HIS A 17 -5.519 1.805 6.667 1.00 0.00 C ATOM 222 ND1 HIS A 17 -5.478 0.436 6.834 1.00 0.00 N ATOM 223 CD2 HIS A 17 -5.403 2.023 5.336 1.00 0.00 C ATOM 224 CE1 HIS A 17 -5.342 -0.146 5.657 1.00 0.00 C ATOM 225 NE2 HIS A 17 -5.294 0.795 4.730 1.00 0.00 N ATOM 0 H HIS A 17 -3.174 3.432 8.873 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.885 4.402 6.660 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.417 2.253 8.737 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.712 3.067 7.883 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -5.543 -0.051 7.728 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -5.397 2.984 4.842 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -5.280 -1.210 5.481 1.00 0.00 H new ATOM 233 N ASP A 18 -5.471 6.295 8.139 1.00 0.00 N ATOM 234 CA ASP A 18 -5.923 7.408 8.965 1.00 0.00 C ATOM 235 C ASP A 18 -7.255 7.953 8.459 1.00 0.00 C ATOM 236 O ASP A 18 -7.731 7.566 7.392 1.00 0.00 O ATOM 237 CB ASP A 18 -4.875 8.520 8.979 1.00 0.00 C ATOM 238 CG ASP A 18 -4.885 9.309 10.274 1.00 0.00 C ATOM 239 OD1 ASP A 18 -4.604 8.712 11.334 1.00 0.00 O ATOM 240 OD2 ASP A 18 -5.175 10.523 10.227 1.00 0.00 O ATOM 0 H ASP A 18 -5.329 6.529 7.156 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.063 7.040 9.982 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.887 8.086 8.829 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.056 9.196 8.144 1.00 0.00 H new ATOM 245 N ALA A 19 -7.853 8.853 9.234 1.00 0.00 N ATOM 246 CA ALA A 19 -9.129 9.452 8.863 1.00 0.00 C ATOM 247 C ALA A 19 -9.026 10.181 7.528 1.00 0.00 C ATOM 248 O ALA A 19 -10.002 10.274 6.783 1.00 0.00 O ATOM 249 CB ALA A 19 -9.600 10.405 9.952 1.00 0.00 C ATOM 0 H ALA A 19 -7.474 9.183 10.122 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.860 8.651 8.754 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.554 10.846 9.662 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.722 9.858 10.887 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.862 11.195 10.088 1.00 0.00 H new ATOM 255 N ALA A 20 -7.838 10.698 7.231 1.00 0.00 N ATOM 256 CA ALA A 20 -7.609 11.418 5.985 1.00 0.00 C ATOM 257 C ALA A 20 -7.654 10.473 4.788 1.00 0.00 C ATOM 258 O ALA A 20 -8.238 10.793 3.755 1.00 0.00 O ATOM 259 CB ALA A 20 -6.274 12.145 6.034 1.00 0.00 C ATOM 0 H ALA A 20 -7.020 10.631 7.836 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.407 12.151 5.866 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.116 12.679 5.097 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.277 12.856 6.860 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.471 11.422 6.180 1.00 0.00 H new ATOM 265 N GLY A 21 -7.033 9.307 4.937 1.00 0.00 N ATOM 266 CA GLY A 21 -7.014 8.335 3.860 1.00 0.00 C ATOM 267 C GLY A 21 -5.960 7.264 4.064 1.00 0.00 C ATOM 268 O GLY A 21 -5.769 6.774 5.178 1.00 0.00 O ATOM 0 H GLY A 21 -6.543 9.018 5.784 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.994 7.865 3.781 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.829 8.847 2.916 1.00 0.00 H new ATOM 272 N THR A 22 -5.275 6.897 2.986 1.00 0.00 N ATOM 273 CA THR A 22 -4.237 5.875 3.050 1.00 0.00 C ATOM 274 C THR A 22 -2.972 6.332 2.333 1.00 0.00 C ATOM 275 O THR A 22 -3.005 6.669 1.149 1.00 0.00 O ATOM 276 CB THR A 22 -4.716 4.549 2.431 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.966 4.160 3.010 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.686 3.449 2.646 1.00 0.00 C ATOM 0 H THR A 22 -5.420 7.292 2.057 1.00 0.00 H new ATOM 0 HA THR A 22 -4.015 5.714 4.105 1.00 0.00 H new ATOM 0 HB THR A 22 -4.845 4.700 1.359 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.264 3.317 2.609 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.046 2.522 2.200 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.745 3.735 2.177 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.529 3.301 3.714 1.00 0.00 H new ATOM 286 N TYR A 23 -1.858 6.339 3.056 1.00 0.00 N ATOM 287 CA TYR A 23 -0.581 6.756 2.488 1.00 0.00 C ATOM 288 C TYR A 23 0.498 5.708 2.746 1.00 0.00 C ATOM 289 O TYR A 23 0.279 4.743 3.478 1.00 0.00 O ATOM 290 CB TYR A 23 -0.151 8.100 3.077 1.00 0.00 C ATOM 291 CG TYR A 23 0.098 8.057 4.568 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.316 7.622 5.075 1.00 0.00 C ATOM 293 CD2 TYR A 23 -0.884 8.451 5.468 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.548 7.579 6.437 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.660 8.413 6.831 1.00 0.00 C ATOM 296 CZ TYR A 23 0.558 7.976 7.310 1.00 0.00 C ATOM 297 OH TYR A 23 0.784 7.937 8.667 1.00 0.00 O ATOM 0 H TYR A 23 -1.813 6.061 4.036 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.710 6.863 1.411 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.757 8.433 2.575 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.921 8.842 2.867 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.095 7.312 4.394 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.839 8.793 5.096 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.500 7.236 6.815 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.434 8.724 7.517 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.014 8.251 9.141 1.00 0.00 H new ATOM 307 N TYR A 24 1.663 5.906 2.139 1.00 0.00 N ATOM 308 CA TYR A 24 2.776 4.978 2.300 1.00 0.00 C ATOM 309 C TYR A 24 3.973 5.671 2.942 1.00 0.00 C ATOM 310 O TYR A 24 4.347 6.777 2.553 1.00 0.00 O ATOM 311 CB TYR A 24 3.177 4.392 0.945 1.00 0.00 C ATOM 312 CG TYR A 24 2.135 3.472 0.350 1.00 0.00 C ATOM 313 CD1 TYR A 24 1.083 3.979 -0.404 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.203 2.098 0.539 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.128 3.143 -0.949 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.253 1.254 -0.003 1.00 0.00 C ATOM 317 CZ TYR A 24 0.217 1.781 -0.746 1.00 0.00 C ATOM 318 OH TYR A 24 -0.731 0.945 -1.289 1.00 0.00 O ATOM 0 H TYR A 24 1.861 6.701 1.531 1.00 0.00 H new ATOM 0 HA TYR A 24 2.452 4.170 2.956 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.369 5.208 0.248 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.112 3.843 1.058 1.00 0.00 H new ATOM 0 HD1 TYR A 24 1.011 5.044 -0.566 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.013 1.682 1.120 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.684 3.553 -1.531 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.321 0.188 0.154 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.522 0.017 -1.053 1.00 0.00 H new ATOM 328 N TRP A 25 4.570 5.010 3.928 1.00 0.00 N ATOM 329 CA TRP A 25 5.727 5.561 4.626 1.00 0.00 C ATOM 330 C TRP A 25 6.932 4.636 4.497 1.00 0.00 C ATOM 331 O TRP A 25 6.867 3.462 4.864 1.00 0.00 O ATOM 332 CB TRP A 25 5.397 5.788 6.101 1.00 0.00 C ATOM 333 CG TRP A 25 6.598 5.713 6.996 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.782 6.373 6.835 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.730 4.932 8.189 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.643 6.049 7.857 1.00 0.00 N ATOM 337 CE2 TRP A 25 8.020 5.168 8.701 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.882 4.058 8.876 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.481 4.561 9.866 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.341 3.457 10.032 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.631 3.709 10.517 1.00 0.00 C ATOM 0 H TRP A 25 4.273 4.093 4.262 1.00 0.00 H new ATOM 0 HA TRP A 25 5.977 6.517 4.166 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.928 6.765 6.215 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.667 5.045 6.421 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.009 7.050 6.025 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.592 6.407 7.969 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.886 3.856 8.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.474 4.756 10.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.694 2.781 10.571 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.961 3.221 11.422 1.00 0.00 H new ATOM 352 N HIS A 26 8.030 5.171 3.973 1.00 0.00 N ATOM 353 CA HIS A 26 9.250 4.391 3.797 1.00 0.00 C ATOM 354 C HIS A 26 10.175 4.550 5.001 1.00 0.00 C ATOM 355 O HIS A 26 10.532 5.666 5.379 1.00 0.00 O ATOM 356 CB HIS A 26 9.976 4.822 2.522 1.00 0.00 C ATOM 357 CG HIS A 26 10.754 3.718 1.873 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.583 3.917 0.790 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.826 2.398 2.162 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.130 2.767 0.440 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.687 1.829 1.257 1.00 0.00 N ATOM 0 H HIS A 26 8.100 6.140 3.663 1.00 0.00 H new ATOM 0 HA HIS A 26 8.971 3.341 3.711 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.246 5.208 1.811 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.654 5.642 2.759 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.303 1.887 2.957 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.822 2.619 -0.376 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.943 0.842 1.221 1.00 0.00 H new ATOM 369 N VAL A 27 10.558 3.427 5.599 1.00 0.00 N ATOM 370 CA VAL A 27 11.441 3.442 6.759 1.00 0.00 C ATOM 371 C VAL A 27 12.832 3.941 6.385 1.00 0.00 C ATOM 372 O VAL A 27 13.365 4.876 6.983 1.00 0.00 O ATOM 373 CB VAL A 27 11.562 2.042 7.389 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.904 1.885 8.090 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.415 1.791 8.356 1.00 0.00 C ATOM 0 H VAL A 27 10.271 2.495 5.299 1.00 0.00 H new ATOM 0 HA VAL A 27 10.998 4.123 7.486 1.00 0.00 H new ATOM 0 HB VAL A 27 11.505 1.300 6.593 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.971 0.890 8.529 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.710 2.018 7.368 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.994 2.635 8.876 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.517 0.797 8.791 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.437 2.539 9.149 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.467 1.857 7.822 1.00 0.00 H new ATOM 385 N PRO A 28 13.436 3.305 5.371 1.00 0.00 N ATOM 386 CA PRO A 28 14.773 3.667 4.893 1.00 0.00 C ATOM 387 C PRO A 28 14.789 5.018 4.185 1.00 0.00 C ATOM 388 O PRO A 28 15.601 5.887 4.501 1.00 0.00 O ATOM 389 CB PRO A 28 15.117 2.544 3.911 1.00 0.00 C ATOM 390 CG PRO A 28 13.797 2.033 3.445 1.00 0.00 C ATOM 391 CD PRO A 28 12.860 2.182 4.612 1.00 0.00 C ATOM 0 HA PRO A 28 15.485 3.767 5.712 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.715 2.915 3.078 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.698 1.759 4.395 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.441 2.599 2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.870 0.991 3.133 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.843 2.398 4.285 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.817 1.272 5.211 1.00 0.00 H new ATOM 399 N SER A 29 13.886 5.187 3.224 1.00 0.00 N ATOM 400 CA SER A 29 13.798 6.431 2.468 1.00 0.00 C ATOM 401 C SER A 29 13.102 7.515 3.285 1.00 0.00 C ATOM 402 O SER A 29 12.955 8.651 2.833 1.00 0.00 O ATOM 403 CB SER A 29 13.047 6.204 1.155 1.00 0.00 C ATOM 404 OG SER A 29 13.237 7.288 0.263 1.00 0.00 O ATOM 0 H SER A 29 13.205 4.478 2.951 1.00 0.00 H new ATOM 0 HA SER A 29 14.812 6.763 2.244 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.394 5.281 0.689 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.983 6.079 1.358 1.00 0.00 H new ATOM 0 HG SER A 29 13.359 8.115 0.774 1.00 0.00 H new ATOM 410 N GLY A 30 12.673 7.156 4.491 1.00 0.00 N ATOM 411 CA GLY A 30 11.997 8.107 5.352 1.00 0.00 C ATOM 412 C GLY A 30 11.128 9.077 4.575 1.00 0.00 C ATOM 413 O GLY A 30 10.959 10.228 4.977 1.00 0.00 O ATOM 0 H GLY A 30 12.782 6.222 4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.381 7.567 6.071 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.738 8.666 5.924 1.00 0.00 H new ATOM 417 N SER A 31 10.578 8.611 3.459 1.00 0.00 N ATOM 418 CA SER A 31 9.726 9.447 2.621 1.00 0.00 C ATOM 419 C SER A 31 8.272 8.992 2.698 1.00 0.00 C ATOM 420 O SER A 31 7.981 7.795 2.688 1.00 0.00 O ATOM 421 CB SER A 31 10.207 9.409 1.169 1.00 0.00 C ATOM 422 OG SER A 31 11.474 10.030 1.035 1.00 0.00 O ATOM 0 H SER A 31 10.707 7.660 3.114 1.00 0.00 H new ATOM 0 HA SER A 31 9.788 10.470 2.991 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.268 8.375 0.830 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.482 9.912 0.529 1.00 0.00 H new ATOM 0 HG SER A 31 12.133 9.549 1.578 1.00 0.00 H new ATOM 428 N THR A 32 7.360 9.955 2.777 1.00 0.00 N ATOM 429 CA THR A 32 5.936 9.655 2.857 1.00 0.00 C ATOM 430 C THR A 32 5.175 10.283 1.695 1.00 0.00 C ATOM 431 O THR A 32 5.070 11.506 1.599 1.00 0.00 O ATOM 432 CB THR A 32 5.330 10.156 4.182 1.00 0.00 C ATOM 433 OG1 THR A 32 5.478 11.577 4.283 1.00 0.00 O ATOM 434 CG2 THR A 32 6.002 9.486 5.371 1.00 0.00 C ATOM 0 H THR A 32 7.582 10.950 2.787 1.00 0.00 H new ATOM 0 HA THR A 32 5.839 8.570 2.808 1.00 0.00 H new ATOM 0 HB THR A 32 4.270 9.900 4.191 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.321 11.985 3.406 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.558 9.855 6.295 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.863 8.407 5.307 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.068 9.715 5.363 1.00 0.00 H new ATOM 442 N GLN A 33 4.646 9.440 0.815 1.00 0.00 N ATOM 443 CA GLN A 33 3.894 9.913 -0.340 1.00 0.00 C ATOM 444 C GLN A 33 2.452 9.416 -0.294 1.00 0.00 C ATOM 445 O GLN A 33 2.129 8.491 0.451 1.00 0.00 O ATOM 446 CB GLN A 33 4.564 9.450 -1.636 1.00 0.00 C ATOM 447 CG GLN A 33 6.029 9.842 -1.736 1.00 0.00 C ATOM 448 CD GLN A 33 6.561 9.754 -3.152 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.329 10.609 -3.595 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.156 8.715 -3.874 1.00 0.00 N ATOM 0 H GLN A 33 4.724 8.425 0.880 1.00 0.00 H new ATOM 0 HA GLN A 33 3.884 11.003 -0.313 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.480 8.366 -1.711 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.025 9.871 -2.485 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.155 10.860 -1.367 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.620 9.193 -1.089 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.519 8.029 -3.468 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.482 8.603 -4.834 1.00 0.00 H new ATOM 459 N TRP A 34 1.592 10.036 -1.093 1.00 0.00 N ATOM 460 CA TRP A 34 0.185 9.656 -1.143 1.00 0.00 C ATOM 461 C TRP A 34 -0.020 8.442 -2.042 1.00 0.00 C ATOM 462 O TRP A 34 -0.805 7.549 -1.724 1.00 0.00 O ATOM 463 CB TRP A 34 -0.663 10.826 -1.643 1.00 0.00 C ATOM 464 CG TRP A 34 -0.804 11.930 -0.639 1.00 0.00 C ATOM 465 CD1 TRP A 34 -0.320 13.203 -0.747 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.471 11.858 0.626 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.647 13.926 0.373 1.00 0.00 N ATOM 468 CE2 TRP A 34 -1.353 13.124 1.231 1.00 0.00 C ATOM 469 CE3 TRP A 34 -2.157 10.849 1.305 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -1.896 13.405 2.483 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -2.696 11.128 2.546 1.00 0.00 C ATOM 472 CH2 TRP A 34 -2.563 12.397 3.125 1.00 0.00 C ATOM 0 H TRP A 34 1.844 10.804 -1.715 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.131 9.393 -0.133 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.216 11.227 -2.553 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.654 10.459 -1.910 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.238 13.584 -1.590 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.404 14.902 0.540 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.264 9.867 0.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -1.794 14.383 2.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.229 10.355 3.079 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.995 12.583 4.097 1.00 0.00 H new ATOM 483 N GLN A 35 0.691 8.416 -3.165 1.00 0.00 N ATOM 484 CA GLN A 35 0.585 7.311 -4.109 1.00 0.00 C ATOM 485 C GLN A 35 1.539 6.182 -3.735 1.00 0.00 C ATOM 486 O GLN A 35 2.291 6.287 -2.766 1.00 0.00 O ATOM 487 CB GLN A 35 0.882 7.796 -5.530 1.00 0.00 C ATOM 488 CG GLN A 35 -0.006 8.945 -5.979 1.00 0.00 C ATOM 489 CD GLN A 35 0.302 9.404 -7.390 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.379 9.135 -7.921 1.00 0.00 O ATOM 491 NE2 GLN A 35 -0.646 10.101 -8.006 1.00 0.00 N ATOM 0 H GLN A 35 1.346 9.147 -3.443 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.435 6.929 -4.069 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.924 8.110 -5.587 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.761 6.963 -6.222 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -1.050 8.636 -5.921 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.117 9.783 -5.293 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.524 10.301 -7.528 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.496 10.436 -8.958 1.00 0.00 H new ATOM 500 N ARG A 36 1.502 5.102 -4.510 1.00 0.00 N ATOM 501 CA ARG A 36 2.363 3.952 -4.259 1.00 0.00 C ATOM 502 C ARG A 36 3.780 4.213 -4.762 1.00 0.00 C ATOM 503 O ARG A 36 4.016 4.399 -5.957 1.00 0.00 O ATOM 504 CB ARG A 36 1.792 2.703 -4.933 1.00 0.00 C ATOM 505 CG ARG A 36 0.744 1.987 -4.099 1.00 0.00 C ATOM 506 CD ARG A 36 -0.612 2.668 -4.202 1.00 0.00 C ATOM 507 NE ARG A 36 -1.707 1.764 -3.862 1.00 0.00 N ATOM 508 CZ ARG A 36 -2.892 2.176 -3.426 1.00 0.00 C ATOM 509 NH1 ARG A 36 -3.134 3.472 -3.280 1.00 0.00 N ATOM 510 NH2 ARG A 36 -3.838 1.292 -3.137 1.00 0.00 N ATOM 0 H ARG A 36 0.886 5.000 -5.316 1.00 0.00 H new ATOM 0 HA ARG A 36 2.403 3.788 -3.182 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.352 2.985 -5.889 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.607 2.012 -5.149 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.659 0.952 -4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.062 1.963 -3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.635 3.531 -3.537 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.753 3.043 -5.216 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.553 0.761 -3.965 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.409 4.154 -3.503 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.045 3.786 -2.945 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.656 0.295 -3.250 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.748 1.610 -2.802 1.00 0.00 H new ATOM 524 N PRO A 37 4.746 4.227 -3.832 1.00 0.00 N ATOM 525 CA PRO A 37 6.155 4.464 -4.159 1.00 0.00 C ATOM 526 C PRO A 37 6.776 3.302 -4.926 1.00 0.00 C ATOM 527 O PRO A 37 6.313 2.164 -4.834 1.00 0.00 O ATOM 528 CB PRO A 37 6.817 4.612 -2.786 1.00 0.00 C ATOM 529 CG PRO A 37 5.933 3.855 -1.856 1.00 0.00 C ATOM 530 CD PRO A 37 4.537 4.013 -2.391 1.00 0.00 C ATOM 0 HA PRO A 37 6.283 5.332 -4.806 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.829 4.207 -2.789 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.894 5.659 -2.494 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.219 2.804 -1.815 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.009 4.246 -0.841 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.931 3.127 -2.200 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.023 4.856 -1.930 1.00 0.00 H new ATOM 538 N THR A 38 7.828 3.593 -5.684 1.00 0.00 N ATOM 539 CA THR A 38 8.512 2.573 -6.469 1.00 0.00 C ATOM 540 C THR A 38 9.977 2.459 -6.064 1.00 0.00 C ATOM 541 O THR A 38 10.606 3.449 -5.688 1.00 0.00 O ATOM 542 CB THR A 38 8.430 2.875 -7.977 1.00 0.00 C ATOM 543 OG1 THR A 38 9.015 4.151 -8.254 1.00 0.00 O ATOM 544 CG2 THR A 38 6.985 2.859 -8.453 1.00 0.00 C ATOM 0 H THR A 38 8.226 4.528 -5.771 1.00 0.00 H new ATOM 0 HA THR A 38 8.007 1.628 -6.268 1.00 0.00 H new ATOM 0 HB THR A 38 8.981 2.101 -8.511 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.960 4.334 -9.215 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.951 3.075 -9.521 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.552 1.876 -8.268 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.415 3.615 -7.912 1.00 0.00 H new ATOM 552 N TRP A 39 10.516 1.248 -6.145 1.00 0.00 N ATOM 553 CA TRP A 39 11.909 1.006 -5.788 1.00 0.00 C ATOM 554 C TRP A 39 12.783 2.197 -6.164 1.00 0.00 C ATOM 555 O TRP A 39 13.997 2.179 -5.961 1.00 0.00 O ATOM 556 CB TRP A 39 12.423 -0.258 -6.480 1.00 0.00 C ATOM 557 CG TRP A 39 11.604 -1.476 -6.175 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.377 -1.787 -6.689 1.00 0.00 C ATOM 559 CD2 TRP A 39 11.952 -2.543 -5.287 1.00 0.00 C ATOM 560 NE1 TRP A 39 9.941 -2.984 -6.173 1.00 0.00 N ATOM 561 CE2 TRP A 39 10.890 -3.469 -5.311 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.058 -2.809 -4.477 1.00 0.00 C ATOM 563 CZ2 TRP A 39 10.904 -4.637 -4.555 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.070 -3.969 -3.725 1.00 0.00 C ATOM 565 CH2 TRP A 39 12.000 -4.871 -3.769 1.00 0.00 C ATOM 0 H TRP A 39 10.010 0.418 -6.455 1.00 0.00 H new ATOM 0 HA TRP A 39 11.962 0.867 -4.708 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.432 -0.096 -7.558 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.454 -0.437 -6.176 1.00 0.00 H new ATOM 0 HD1 TRP A 39 9.830 -1.181 -7.397 1.00 0.00 H new ATOM 0 HE1 TRP A 39 9.055 -3.438 -6.395 1.00 0.00 H new ATOM 0 HE3 TRP A 39 13.889 -2.121 -4.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 10.080 -5.334 -4.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 13.919 -4.183 -3.093 1.00 0.00 H new ATOM 0 HH2 TRP A 39 12.040 -5.769 -3.171 1.00 0.00 H new TER 576 TRP A 39