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 17 HIS : no HE2:sc= -3.54! C(o=-3.5!,f=-7.3!) USER MOD Set 1.2: A 22 THR OG1 : rot 180:sc= 0 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 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 USER MOD Single : A 26 HIS : no HD1:sc= -13.5! C(o=-14!,f=-17!) USER MOD Single : A 29 SER OG : rot -31:sc= 0.182 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 40:sc= 0.96 USER MOD Single : A 33 GLN : amide:sc= -0.22 X(o=-0.22,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.255 -1.758 -16.849 1.00 0.00 N ATOM 2 CA GLY A 1 -3.745 -3.123 -16.840 1.00 0.00 C ATOM 3 C GLY A 1 -2.794 -4.076 -16.143 1.00 0.00 C ATOM 4 O GLY A 1 -1.669 -4.285 -16.598 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.940 -1.146 -17.336 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.130 -1.427 -15.871 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.342 -1.720 -17.346 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.715 -3.154 -16.343 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.901 -3.456 -17.866 1.00 0.00 H new ATOM 8 N SER A 2 -3.245 -4.656 -15.035 1.00 0.00 N ATOM 9 CA SER A 2 -2.423 -5.587 -14.271 1.00 0.00 C ATOM 10 C SER A 2 -3.208 -6.850 -13.932 1.00 0.00 C ATOM 11 O SER A 2 -4.175 -6.809 -13.172 1.00 0.00 O ATOM 12 CB SER A 2 -1.923 -4.923 -12.986 1.00 0.00 C ATOM 13 OG SER A 2 -0.710 -5.509 -12.548 1.00 0.00 O ATOM 0 H SER A 2 -4.175 -4.498 -14.647 1.00 0.00 H new ATOM 0 HA SER A 2 -1.566 -5.866 -14.884 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.774 -3.857 -13.158 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.679 -5.018 -12.206 1.00 0.00 H new ATOM 0 HG SER A 2 -0.411 -5.066 -11.727 1.00 0.00 H new ATOM 19 N SER A 3 -2.783 -7.973 -14.502 1.00 0.00 N ATOM 20 CA SER A 3 -3.447 -9.250 -14.264 1.00 0.00 C ATOM 21 C SER A 3 -3.822 -9.402 -12.793 1.00 0.00 C ATOM 22 O SER A 3 -4.969 -9.695 -12.460 1.00 0.00 O ATOM 23 CB SER A 3 -2.543 -10.408 -14.694 1.00 0.00 C ATOM 24 OG SER A 3 -2.257 -10.343 -16.080 1.00 0.00 O ATOM 0 H SER A 3 -1.982 -8.025 -15.132 1.00 0.00 H new ATOM 0 HA SER A 3 -4.361 -9.272 -14.858 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.613 -10.378 -14.126 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.027 -11.357 -14.463 1.00 0.00 H new ATOM 0 HG SER A 3 -1.677 -11.092 -16.330 1.00 0.00 H new ATOM 30 N GLY A 4 -2.843 -9.199 -11.916 1.00 0.00 N ATOM 31 CA GLY A 4 -3.088 -9.318 -10.490 1.00 0.00 C ATOM 32 C GLY A 4 -2.038 -8.607 -9.660 1.00 0.00 C ATOM 33 O GLY A 4 -1.015 -8.168 -10.185 1.00 0.00 O ATOM 0 H GLY A 4 -1.885 -8.954 -12.167 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.070 -8.906 -10.258 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.111 -10.373 -10.215 1.00 0.00 H new ATOM 37 N SER A 5 -2.291 -8.494 -8.360 1.00 0.00 N ATOM 38 CA SER A 5 -1.361 -7.826 -7.456 1.00 0.00 C ATOM 39 C SER A 5 -0.435 -8.836 -6.787 1.00 0.00 C ATOM 40 O SER A 5 -0.884 -9.855 -6.261 1.00 0.00 O ATOM 41 CB SER A 5 -2.129 -7.038 -6.393 1.00 0.00 C ATOM 42 OG SER A 5 -1.330 -5.999 -5.853 1.00 0.00 O ATOM 0 H SER A 5 -3.131 -8.856 -7.909 1.00 0.00 H new ATOM 0 HA SER A 5 -0.754 -7.136 -8.042 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.033 -6.616 -6.831 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.445 -7.710 -5.595 1.00 0.00 H new ATOM 0 HG SER A 5 -1.844 -5.509 -5.177 1.00 0.00 H new ATOM 48 N SER A 6 0.862 -8.547 -6.810 1.00 0.00 N ATOM 49 CA SER A 6 1.854 -9.430 -6.209 1.00 0.00 C ATOM 50 C SER A 6 3.232 -8.775 -6.201 1.00 0.00 C ATOM 51 O SER A 6 3.851 -8.593 -7.249 1.00 0.00 O ATOM 52 CB SER A 6 1.912 -10.758 -6.968 1.00 0.00 C ATOM 53 OG SER A 6 2.741 -11.692 -6.298 1.00 0.00 O ATOM 0 H SER A 6 1.251 -7.707 -7.239 1.00 0.00 H new ATOM 0 HA SER A 6 1.556 -9.621 -5.178 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.907 -11.167 -7.070 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.291 -10.588 -7.976 1.00 0.00 H new ATOM 0 HG SER A 6 2.760 -12.532 -6.802 1.00 0.00 H new ATOM 59 N GLY A 7 3.706 -8.423 -5.011 1.00 0.00 N ATOM 60 CA GLY A 7 5.008 -7.792 -4.887 1.00 0.00 C ATOM 61 C GLY A 7 5.075 -6.458 -5.604 1.00 0.00 C ATOM 62 O GLY A 7 4.635 -6.336 -6.746 1.00 0.00 O ATOM 0 H GLY A 7 3.212 -8.563 -4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.239 -7.646 -3.832 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.771 -8.457 -5.291 1.00 0.00 H new ATOM 66 N GLY A 8 5.626 -5.453 -4.930 1.00 0.00 N ATOM 67 CA GLY A 8 5.738 -4.134 -5.525 1.00 0.00 C ATOM 68 C GLY A 8 6.664 -3.222 -4.744 1.00 0.00 C ATOM 69 O GLY A 8 7.793 -2.967 -5.162 1.00 0.00 O ATOM 0 H GLY A 8 5.997 -5.529 -3.983 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.105 -4.230 -6.547 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.749 -3.680 -5.582 1.00 0.00 H new ATOM 73 N LEU A 9 6.185 -2.728 -3.607 1.00 0.00 N ATOM 74 CA LEU A 9 6.978 -1.838 -2.766 1.00 0.00 C ATOM 75 C LEU A 9 8.146 -2.586 -2.132 1.00 0.00 C ATOM 76 O LEU A 9 8.030 -3.744 -1.731 1.00 0.00 O ATOM 77 CB LEU A 9 6.100 -1.219 -1.676 1.00 0.00 C ATOM 78 CG LEU A 9 4.737 -0.695 -2.129 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.908 -0.260 -0.931 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.906 0.455 -3.110 1.00 0.00 C ATOM 0 H LEU A 9 5.252 -2.929 -3.247 1.00 0.00 H new ATOM 0 HA LEU A 9 7.379 -1.044 -3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.940 -1.966 -0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.649 -0.396 -1.219 1.00 0.00 H new ATOM 0 HG LEU A 9 4.209 -1.503 -2.636 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.941 0.110 -1.273 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.757 -1.110 -0.265 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.431 0.532 -0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.925 0.815 -3.421 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.454 1.265 -2.630 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.460 0.110 -3.983 1.00 0.00 H new ATOM 92 N PRO A 10 9.299 -1.908 -2.033 1.00 0.00 N ATOM 93 CA PRO A 10 10.510 -2.487 -1.444 1.00 0.00 C ATOM 94 C PRO A 10 10.385 -2.685 0.062 1.00 0.00 C ATOM 95 O PRO A 10 9.444 -2.211 0.699 1.00 0.00 O ATOM 96 CB PRO A 10 11.589 -1.449 -1.760 1.00 0.00 C ATOM 97 CG PRO A 10 10.848 -0.164 -1.907 1.00 0.00 C ATOM 98 CD PRO A 10 9.509 -0.523 -2.489 1.00 0.00 C ATOM 0 HA PRO A 10 10.723 -3.479 -1.843 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.328 -1.391 -0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.127 -1.703 -2.674 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.734 0.333 -0.944 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.385 0.524 -2.560 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.723 0.142 -2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.512 -0.454 -3.577 1.00 0.00 H new ATOM 106 N PRO A 11 11.356 -3.401 0.648 1.00 0.00 N ATOM 107 CA PRO A 11 11.377 -3.677 2.088 1.00 0.00 C ATOM 108 C PRO A 11 11.665 -2.427 2.913 1.00 0.00 C ATOM 109 O PRO A 11 12.797 -1.947 2.955 1.00 0.00 O ATOM 110 CB PRO A 11 12.513 -4.691 2.238 1.00 0.00 C ATOM 111 CG PRO A 11 13.406 -4.434 1.074 1.00 0.00 C ATOM 112 CD PRO A 11 12.508 -3.997 -0.049 1.00 0.00 C ATOM 0 HA PRO A 11 10.414 -4.039 2.448 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.043 -4.555 3.181 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.135 -5.713 2.229 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.141 -3.664 1.308 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.961 -5.332 0.803 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.001 -3.275 -0.700 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.208 -4.838 -0.674 1.00 0.00 H new ATOM 120 N GLY A 12 10.633 -1.906 3.569 1.00 0.00 N ATOM 121 CA GLY A 12 10.797 -0.716 4.385 1.00 0.00 C ATOM 122 C GLY A 12 9.552 0.147 4.409 1.00 0.00 C ATOM 123 O GLY A 12 9.363 0.950 5.323 1.00 0.00 O ATOM 0 H GLY A 12 9.687 -2.286 3.550 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.051 -1.010 5.403 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.634 -0.131 4.004 1.00 0.00 H new ATOM 127 N TRP A 13 8.701 -0.016 3.402 1.00 0.00 N ATOM 128 CA TRP A 13 7.467 0.756 3.310 1.00 0.00 C ATOM 129 C TRP A 13 6.420 0.225 4.282 1.00 0.00 C ATOM 130 O TRP A 13 6.516 -0.906 4.756 1.00 0.00 O ATOM 131 CB TRP A 13 6.922 0.717 1.881 1.00 0.00 C ATOM 132 CG TRP A 13 7.732 1.528 0.914 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.683 1.064 0.052 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.662 2.943 0.714 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.209 2.107 -0.673 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.599 3.270 -0.286 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.898 3.968 1.281 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.791 4.576 -0.728 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.090 5.263 0.840 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.029 5.558 -0.157 1.00 0.00 C ATOM 0 H TRP A 13 8.843 -0.676 2.638 1.00 0.00 H new ATOM 0 HA TRP A 13 7.692 1.789 3.577 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.891 -0.318 1.540 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.895 1.084 1.881 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.979 0.030 -0.046 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.936 2.027 -1.384 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.171 3.751 2.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.516 4.806 -1.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.506 6.062 1.272 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.154 6.581 -0.481 1.00 0.00 H new ATOM 151 N ARG A 14 5.418 1.049 4.574 1.00 0.00 N ATOM 152 CA ARG A 14 4.353 0.662 5.490 1.00 0.00 C ATOM 153 C ARG A 14 3.053 1.384 5.148 1.00 0.00 C ATOM 154 O ARG A 14 3.023 2.609 5.031 1.00 0.00 O ATOM 155 CB ARG A 14 4.755 0.970 6.933 1.00 0.00 C ATOM 156 CG ARG A 14 5.575 -0.132 7.586 1.00 0.00 C ATOM 157 CD ARG A 14 6.218 0.343 8.879 1.00 0.00 C ATOM 158 NE ARG A 14 5.356 0.112 10.036 1.00 0.00 N ATOM 159 CZ ARG A 14 5.067 -1.095 10.508 1.00 0.00 C ATOM 160 NH1 ARG A 14 5.569 -2.175 9.927 1.00 0.00 N ATOM 161 NH2 ARG A 14 4.276 -1.222 11.565 1.00 0.00 N ATOM 0 H ARG A 14 5.322 1.989 4.189 1.00 0.00 H new ATOM 0 HA ARG A 14 4.191 -0.411 5.386 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.328 1.897 6.952 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.855 1.140 7.524 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.935 -0.990 7.791 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.349 -0.469 6.896 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.166 -0.175 9.024 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.444 1.406 8.802 1.00 0.00 H new ATOM 0 HE ARG A 14 4.954 0.923 10.507 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.179 -2.080 9.115 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.345 -3.101 10.292 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.890 -0.392 12.015 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.054 -2.149 11.927 1.00 0.00 H new ATOM 175 N LYS A 15 1.980 0.617 4.990 1.00 0.00 N ATOM 176 CA LYS A 15 0.676 1.182 4.662 1.00 0.00 C ATOM 177 C LYS A 15 -0.084 1.564 5.927 1.00 0.00 C ATOM 178 O LYS A 15 -0.475 0.700 6.713 1.00 0.00 O ATOM 179 CB LYS A 15 -0.144 0.182 3.844 1.00 0.00 C ATOM 180 CG LYS A 15 -1.597 0.589 3.666 1.00 0.00 C ATOM 181 CD LYS A 15 -2.371 -0.442 2.863 1.00 0.00 C ATOM 182 CE LYS A 15 -3.544 0.188 2.128 1.00 0.00 C ATOM 183 NZ LYS A 15 -4.196 -0.772 1.196 1.00 0.00 N ATOM 0 H LYS A 15 1.987 -0.399 5.084 1.00 0.00 H new ATOM 0 HA LYS A 15 0.836 2.083 4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.315 0.065 2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.105 -0.792 4.332 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.063 0.715 4.643 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.646 1.555 3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.705 -0.920 2.145 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.736 -1.224 3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.276 0.545 2.852 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.198 1.058 1.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.990 -0.304 0.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.504 -1.094 0.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.550 -1.590 1.732 1.00 0.00 H new ATOM 197 N ILE A 16 -0.291 2.863 6.118 1.00 0.00 N ATOM 198 CA ILE A 16 -1.008 3.359 7.287 1.00 0.00 C ATOM 199 C ILE A 16 -2.429 3.773 6.925 1.00 0.00 C ATOM 200 O ILE A 16 -2.688 4.240 5.815 1.00 0.00 O ATOM 201 CB ILE A 16 -0.282 4.558 7.926 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.234 4.381 7.815 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.697 4.714 9.380 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.791 3.333 8.753 1.00 0.00 C ATOM 0 H ILE A 16 0.028 3.591 5.478 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.043 2.541 8.006 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.564 5.464 7.389 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.486 4.110 6.790 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.719 5.335 8.020 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.176 5.565 9.818 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.773 4.880 9.436 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.440 3.809 9.931 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.870 3.262 8.619 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.571 3.613 9.783 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.334 2.368 8.533 1.00 0.00 H new ATOM 216 N HIS A 17 -3.349 3.602 7.870 1.00 0.00 N ATOM 217 CA HIS A 17 -4.745 3.961 7.652 1.00 0.00 C ATOM 218 C HIS A 17 -5.196 5.021 8.653 1.00 0.00 C ATOM 219 O HIS A 17 -5.369 4.737 9.838 1.00 0.00 O ATOM 220 CB HIS A 17 -5.636 2.724 7.767 1.00 0.00 C ATOM 221 CG HIS A 17 -5.293 1.645 6.785 1.00 0.00 C ATOM 222 ND1 HIS A 17 -5.780 0.360 6.879 1.00 0.00 N ATOM 223 CD2 HIS A 17 -4.506 1.669 5.684 1.00 0.00 C ATOM 224 CE1 HIS A 17 -5.308 -0.363 5.879 1.00 0.00 C ATOM 225 NE2 HIS A 17 -4.532 0.409 5.139 1.00 0.00 N ATOM 0 H HIS A 17 -3.152 3.217 8.794 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.835 4.373 6.647 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.558 2.323 8.777 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.675 3.020 7.621 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -6.408 0.020 7.607 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -3.960 2.520 5.305 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -5.520 -1.406 5.698 1.00 0.00 H new ATOM 233 N ASP A 18 -5.384 6.243 8.167 1.00 0.00 N ATOM 234 CA ASP A 18 -5.816 7.346 9.018 1.00 0.00 C ATOM 235 C ASP A 18 -7.148 7.913 8.540 1.00 0.00 C ATOM 236 O ASP A 18 -7.698 7.468 7.532 1.00 0.00 O ATOM 237 CB ASP A 18 -4.756 8.449 9.037 1.00 0.00 C ATOM 238 CG ASP A 18 -4.797 9.271 10.310 1.00 0.00 C ATOM 239 OD1 ASP A 18 -4.987 8.677 11.392 1.00 0.00 O ATOM 240 OD2 ASP A 18 -4.641 10.506 10.224 1.00 0.00 O ATOM 0 H ASP A 18 -5.244 6.495 7.189 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.948 6.961 10.029 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.768 8.001 8.929 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.904 9.105 8.179 1.00 0.00 H new ATOM 245 N ALA A 19 -7.663 8.896 9.270 1.00 0.00 N ATOM 246 CA ALA A 19 -8.932 9.524 8.919 1.00 0.00 C ATOM 247 C ALA A 19 -8.870 10.147 7.529 1.00 0.00 C ATOM 248 O ALA A 19 -9.849 10.119 6.783 1.00 0.00 O ATOM 249 CB ALA A 19 -9.303 10.577 9.954 1.00 0.00 C ATOM 0 H ALA A 19 -7.222 9.275 10.108 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.701 8.752 8.909 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.252 11.038 9.680 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.397 10.107 10.933 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.526 11.341 9.991 1.00 0.00 H new ATOM 255 N ALA A 20 -7.716 10.707 7.186 1.00 0.00 N ATOM 256 CA ALA A 20 -7.527 11.335 5.884 1.00 0.00 C ATOM 257 C ALA A 20 -7.615 10.307 4.762 1.00 0.00 C ATOM 258 O ALA A 20 -8.250 10.547 3.736 1.00 0.00 O ATOM 259 CB ALA A 20 -6.189 12.058 5.836 1.00 0.00 C ATOM 0 H ALA A 20 -6.896 10.739 7.792 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.326 12.062 5.739 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.061 12.522 4.858 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.163 12.826 6.609 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.383 11.344 6.007 1.00 0.00 H new ATOM 265 N GLY A 21 -6.973 9.161 4.963 1.00 0.00 N ATOM 266 CA GLY A 21 -6.991 8.113 3.958 1.00 0.00 C ATOM 267 C GLY A 21 -5.912 7.073 4.185 1.00 0.00 C ATOM 268 O GLY A 21 -5.714 6.607 5.308 1.00 0.00 O ATOM 0 H GLY A 21 -6.440 8.939 5.804 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.967 7.627 3.962 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.861 8.558 2.971 1.00 0.00 H new ATOM 272 N THR A 22 -5.211 6.706 3.116 1.00 0.00 N ATOM 273 CA THR A 22 -4.149 5.713 3.203 1.00 0.00 C ATOM 274 C THR A 22 -2.911 6.163 2.436 1.00 0.00 C ATOM 275 O THR A 22 -2.957 6.352 1.220 1.00 0.00 O ATOM 276 CB THR A 22 -4.610 4.348 2.656 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.734 3.875 3.405 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.482 3.329 2.725 1.00 0.00 C ATOM 0 H THR A 22 -5.361 7.082 2.180 1.00 0.00 H new ATOM 0 HA THR A 22 -3.900 5.608 4.259 1.00 0.00 H new ATOM 0 HB THR A 22 -4.898 4.477 1.613 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.022 3.008 3.050 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.831 2.373 2.334 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.639 3.679 2.130 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.168 3.204 3.761 1.00 0.00 H new ATOM 286 N TYR A 23 -1.805 6.332 3.153 1.00 0.00 N ATOM 287 CA TYR A 23 -0.555 6.762 2.540 1.00 0.00 C ATOM 288 C TYR A 23 0.523 5.694 2.694 1.00 0.00 C ATOM 289 O TYR A 23 0.311 4.672 3.347 1.00 0.00 O ATOM 290 CB TYR A 23 -0.081 8.075 3.165 1.00 0.00 C ATOM 291 CG TYR A 23 0.107 7.999 4.663 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.324 7.613 5.212 1.00 0.00 C ATOM 293 CD2 TYR A 23 -0.932 8.312 5.530 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.500 7.541 6.580 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.765 8.244 6.900 1.00 0.00 C ATOM 296 CZ TYR A 23 0.453 7.858 7.419 1.00 0.00 C ATOM 297 OH TYR A 23 0.623 7.789 8.783 1.00 0.00 O ATOM 0 H TYR A 23 -1.750 6.177 4.160 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.737 6.918 1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.862 8.368 2.703 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.804 8.858 2.937 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.146 7.365 4.557 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.887 8.614 5.126 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.452 7.238 6.990 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.583 8.492 7.560 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.211 8.045 9.230 1.00 0.00 H new ATOM 307 N TYR A 24 1.680 5.938 2.087 1.00 0.00 N ATOM 308 CA TYR A 24 2.792 4.998 2.155 1.00 0.00 C ATOM 309 C TYR A 24 4.022 5.652 2.774 1.00 0.00 C ATOM 310 O TYR A 24 4.541 6.641 2.254 1.00 0.00 O ATOM 311 CB TYR A 24 3.127 4.471 0.758 1.00 0.00 C ATOM 312 CG TYR A 24 2.044 3.602 0.163 1.00 0.00 C ATOM 313 CD1 TYR A 24 1.009 4.158 -0.581 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.054 2.224 0.343 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.017 3.367 -1.127 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.066 1.425 -0.201 1.00 0.00 C ATOM 317 CZ TYR A 24 0.050 2.001 -0.934 1.00 0.00 C ATOM 318 OH TYR A 24 -0.937 1.211 -1.477 1.00 0.00 O ATOM 0 H TYR A 24 1.871 6.779 1.543 1.00 0.00 H new ATOM 0 HA TYR A 24 2.491 4.163 2.788 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.309 5.316 0.094 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.054 3.899 0.807 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.980 5.227 -0.735 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.847 1.770 0.918 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.780 3.815 -1.702 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.090 0.355 -0.053 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.767 0.273 -1.250 1.00 0.00 H new ATOM 328 N TRP A 25 4.487 5.094 3.885 1.00 0.00 N ATOM 329 CA TRP A 25 5.657 5.623 4.576 1.00 0.00 C ATOM 330 C TRP A 25 6.844 4.675 4.440 1.00 0.00 C ATOM 331 O TRP A 25 6.734 3.482 4.726 1.00 0.00 O ATOM 332 CB TRP A 25 5.342 5.855 6.054 1.00 0.00 C ATOM 333 CG TRP A 25 6.541 5.729 6.944 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.745 6.353 6.790 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.651 4.928 8.125 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.598 5.987 7.804 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.950 5.114 8.637 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.777 4.071 8.802 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.394 4.475 9.792 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.219 3.437 9.947 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.518 3.643 10.433 1.00 0.00 C ATOM 0 H TRP A 25 4.071 4.274 4.327 1.00 0.00 H new ATOM 0 HA TRP A 25 5.920 6.575 4.115 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.912 6.849 6.175 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.585 5.139 6.373 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.991 7.034 5.989 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.558 6.313 7.918 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.774 3.908 8.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.394 4.631 10.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.553 2.772 10.477 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.833 3.134 11.332 1.00 0.00 H new ATOM 352 N HIS A 26 7.978 5.211 4.000 1.00 0.00 N ATOM 353 CA HIS A 26 9.185 4.412 3.827 1.00 0.00 C ATOM 354 C HIS A 26 10.104 4.547 5.037 1.00 0.00 C ATOM 355 O HIS A 26 10.464 5.654 5.437 1.00 0.00 O ATOM 356 CB HIS A 26 9.927 4.838 2.559 1.00 0.00 C ATOM 357 CG HIS A 26 10.690 3.725 1.910 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.532 3.917 0.835 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.735 2.402 2.189 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.061 2.760 0.481 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.595 1.824 1.287 1.00 0.00 N ATOM 0 H HIS A 26 8.086 6.196 3.757 1.00 0.00 H new ATOM 0 HA HIS A 26 8.889 3.367 3.732 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.208 5.240 1.845 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.617 5.645 2.805 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.195 1.895 2.975 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.757 2.606 -0.330 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.834 0.833 1.247 1.00 0.00 H new ATOM 369 N VAL A 27 10.481 3.412 5.618 1.00 0.00 N ATOM 370 CA VAL A 27 11.357 3.403 6.783 1.00 0.00 C ATOM 371 C VAL A 27 12.756 3.889 6.421 1.00 0.00 C ATOM 372 O VAL A 27 13.295 4.815 7.028 1.00 0.00 O ATOM 373 CB VAL A 27 11.459 1.994 7.398 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.803 1.808 8.086 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.315 1.755 8.371 1.00 0.00 C ATOM 0 H VAL A 27 10.193 2.487 5.300 1.00 0.00 H new ATOM 0 HA VAL A 27 10.917 4.080 7.515 1.00 0.00 H new ATOM 0 HB VAL A 27 11.384 1.259 6.596 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.857 0.807 8.514 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.605 1.935 7.359 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.912 2.548 8.879 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.402 0.755 8.796 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.357 2.495 9.171 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.365 1.844 7.844 1.00 0.00 H new ATOM 385 N PRO A 28 13.361 3.252 5.407 1.00 0.00 N ATOM 386 CA PRO A 28 14.705 3.604 4.941 1.00 0.00 C ATOM 387 C PRO A 28 14.740 4.958 4.240 1.00 0.00 C ATOM 388 O PRO A 28 15.561 5.815 4.565 1.00 0.00 O ATOM 389 CB PRO A 28 15.043 2.482 3.955 1.00 0.00 C ATOM 390 CG PRO A 28 13.722 1.987 3.478 1.00 0.00 C ATOM 391 CD PRO A 28 12.778 2.140 4.638 1.00 0.00 C ATOM 0 HA PRO A 28 15.412 3.693 5.766 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.650 2.851 3.128 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.612 1.688 4.439 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.378 2.560 2.617 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.786 0.946 3.162 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.766 2.369 4.305 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.720 1.228 5.232 1.00 0.00 H new ATOM 399 N SER A 29 13.843 5.144 3.276 1.00 0.00 N ATOM 400 CA SER A 29 13.773 6.392 2.527 1.00 0.00 C ATOM 401 C SER A 29 13.084 7.479 3.345 1.00 0.00 C ATOM 402 O SER A 29 12.934 8.613 2.892 1.00 0.00 O ATOM 403 CB SER A 29 13.027 6.179 1.208 1.00 0.00 C ATOM 404 OG SER A 29 13.241 7.262 0.320 1.00 0.00 O ATOM 0 H SER A 29 13.155 4.445 2.996 1.00 0.00 H new ATOM 0 HA SER A 29 14.791 6.715 2.312 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.362 5.252 0.743 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.960 6.070 1.403 1.00 0.00 H new ATOM 0 HG SER A 29 13.363 8.087 0.834 1.00 0.00 H new ATOM 410 N GLY A 30 12.664 7.123 4.556 1.00 0.00 N ATOM 411 CA GLY A 30 11.994 8.079 5.420 1.00 0.00 C ATOM 412 C GLY A 30 11.151 9.070 4.643 1.00 0.00 C ATOM 413 O GLY A 30 11.071 10.244 5.005 1.00 0.00 O ATOM 0 H GLY A 30 12.776 6.190 4.954 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.360 7.543 6.127 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.738 8.620 6.005 1.00 0.00 H new ATOM 417 N SER A 31 10.522 8.598 3.572 1.00 0.00 N ATOM 418 CA SER A 31 9.684 9.453 2.740 1.00 0.00 C ATOM 419 C SER A 31 8.219 9.037 2.833 1.00 0.00 C ATOM 420 O SER A 31 7.907 7.867 3.055 1.00 0.00 O ATOM 421 CB SER A 31 10.150 9.397 1.283 1.00 0.00 C ATOM 422 OG SER A 31 9.447 10.334 0.485 1.00 0.00 O ATOM 0 H SER A 31 10.577 7.628 3.260 1.00 0.00 H new ATOM 0 HA SER A 31 9.776 10.476 3.106 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.219 9.602 1.232 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.998 8.392 0.888 1.00 0.00 H new ATOM 0 HG SER A 31 9.765 10.279 -0.440 1.00 0.00 H new ATOM 428 N THR A 32 7.324 10.004 2.662 1.00 0.00 N ATOM 429 CA THR A 32 5.892 9.740 2.729 1.00 0.00 C ATOM 430 C THR A 32 5.159 10.387 1.559 1.00 0.00 C ATOM 431 O THR A 32 5.074 11.611 1.469 1.00 0.00 O ATOM 432 CB THR A 32 5.286 10.256 4.048 1.00 0.00 C ATOM 433 OG1 THR A 32 5.405 11.680 4.118 1.00 0.00 O ATOM 434 CG2 THR A 32 5.980 9.624 5.245 1.00 0.00 C ATOM 0 H THR A 32 7.565 10.977 2.476 1.00 0.00 H new ATOM 0 HA THR A 32 5.767 8.658 2.680 1.00 0.00 H new ATOM 0 HB THR A 32 4.232 9.979 4.071 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.231 12.067 3.235 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.536 10.003 6.165 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.862 8.541 5.204 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.041 9.874 5.224 1.00 0.00 H new ATOM 442 N GLN A 33 4.630 9.556 0.666 1.00 0.00 N ATOM 443 CA GLN A 33 3.905 10.049 -0.499 1.00 0.00 C ATOM 444 C GLN A 33 2.445 9.609 -0.457 1.00 0.00 C ATOM 445 O GLN A 33 2.084 8.696 0.286 1.00 0.00 O ATOM 446 CB GLN A 33 4.563 9.550 -1.786 1.00 0.00 C ATOM 447 CG GLN A 33 6.024 9.949 -1.915 1.00 0.00 C ATOM 448 CD GLN A 33 6.539 9.825 -3.336 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.293 10.674 -3.812 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.134 8.762 -4.021 1.00 0.00 N ATOM 0 H GLN A 33 4.690 8.540 0.727 1.00 0.00 H new ATOM 0 HA GLN A 33 3.939 11.138 -0.482 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.487 8.463 -1.826 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.011 9.940 -2.641 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.147 10.978 -1.576 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.627 9.323 -1.258 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.509 8.083 -3.587 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.448 8.624 -4.982 1.00 0.00 H new ATOM 459 N TRP A 34 1.611 10.263 -1.258 1.00 0.00 N ATOM 460 CA TRP A 34 0.190 9.938 -1.311 1.00 0.00 C ATOM 461 C TRP A 34 -0.061 8.747 -2.228 1.00 0.00 C ATOM 462 O TRP A 34 -0.916 7.906 -1.946 1.00 0.00 O ATOM 463 CB TRP A 34 -0.612 11.148 -1.794 1.00 0.00 C ATOM 464 CG TRP A 34 -0.813 12.189 -0.734 1.00 0.00 C ATOM 465 CD1 TRP A 34 -0.279 13.445 -0.708 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.601 12.061 0.454 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.688 14.107 0.424 1.00 0.00 N ATOM 468 CE2 TRP A 34 -1.501 13.280 1.153 1.00 0.00 C ATOM 469 CE3 TRP A 34 -2.384 11.038 0.994 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -2.153 13.499 2.363 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -3.031 11.257 2.195 1.00 0.00 C ATOM 472 CH2 TRP A 34 -2.913 12.480 2.869 1.00 0.00 C ATOM 0 H TRP A 34 1.894 11.021 -1.879 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.136 9.673 -0.305 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.099 11.599 -2.644 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.585 10.811 -2.151 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.370 13.858 -1.466 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.428 15.060 0.680 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.482 10.092 0.482 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.062 14.440 2.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.638 10.472 2.622 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -3.432 12.621 3.806 1.00 0.00 H new ATOM 483 N GLN A 35 0.687 8.680 -3.324 1.00 0.00 N ATOM 484 CA GLN A 35 0.543 7.591 -4.282 1.00 0.00 C ATOM 485 C GLN A 35 1.388 6.389 -3.871 1.00 0.00 C ATOM 486 O GLN A 35 2.012 6.390 -2.809 1.00 0.00 O ATOM 487 CB GLN A 35 0.945 8.057 -5.682 1.00 0.00 C ATOM 488 CG GLN A 35 0.132 9.239 -6.187 1.00 0.00 C ATOM 489 CD GLN A 35 0.308 9.474 -7.674 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.271 9.004 -8.280 1.00 0.00 O ATOM 491 NE2 GLN A 35 -0.626 10.206 -8.272 1.00 0.00 N ATOM 0 H GLN A 35 1.399 9.367 -3.571 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.504 7.289 -4.295 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.001 8.329 -5.676 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.834 7.226 -6.378 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.923 9.068 -5.972 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.427 10.137 -5.644 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.408 10.576 -7.731 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.561 10.398 -9.272 1.00 0.00 H new ATOM 500 N ARG A 36 1.403 5.365 -4.718 1.00 0.00 N ATOM 501 CA ARG A 36 2.170 4.156 -4.441 1.00 0.00 C ATOM 502 C ARG A 36 3.637 4.347 -4.815 1.00 0.00 C ATOM 503 O ARG A 36 3.982 4.589 -5.972 1.00 0.00 O ATOM 504 CB ARG A 36 1.587 2.969 -5.210 1.00 0.00 C ATOM 505 CG ARG A 36 1.966 1.619 -4.625 1.00 0.00 C ATOM 506 CD ARG A 36 1.074 0.509 -5.160 1.00 0.00 C ATOM 507 NE ARG A 36 1.426 0.137 -6.528 1.00 0.00 N ATOM 508 CZ ARG A 36 0.600 -0.500 -7.351 1.00 0.00 C ATOM 509 NH1 ARG A 36 -0.618 -0.832 -6.948 1.00 0.00 N ATOM 510 NH2 ARG A 36 0.992 -0.804 -8.582 1.00 0.00 N ATOM 0 H ARG A 36 0.893 5.348 -5.601 1.00 0.00 H new ATOM 0 HA ARG A 36 2.108 3.953 -3.372 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.501 3.056 -5.227 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.926 3.015 -6.245 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.006 1.397 -4.863 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.889 1.658 -3.538 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.156 -0.365 -4.514 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.034 0.833 -5.128 1.00 0.00 H new ATOM 0 HE ARG A 36 2.356 0.379 -6.870 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.924 -0.599 -6.003 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.250 -1.321 -7.582 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.928 -0.549 -8.897 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.357 -1.293 -9.213 1.00 0.00 H new ATOM 524 N PRO A 37 4.523 4.235 -3.815 1.00 0.00 N ATOM 525 CA PRO A 37 5.967 4.391 -4.013 1.00 0.00 C ATOM 526 C PRO A 37 6.570 3.237 -4.807 1.00 0.00 C ATOM 527 O PRO A 37 6.000 2.148 -4.870 1.00 0.00 O ATOM 528 CB PRO A 37 6.521 4.407 -2.587 1.00 0.00 C ATOM 529 CG PRO A 37 5.517 3.658 -1.781 1.00 0.00 C ATOM 530 CD PRO A 37 4.182 3.948 -2.410 1.00 0.00 C ATOM 0 HA PRO A 37 6.206 5.286 -4.587 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.501 3.933 -2.538 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.642 5.427 -2.221 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.729 2.589 -1.790 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.535 3.978 -0.739 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.505 3.098 -2.326 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.689 4.796 -1.935 1.00 0.00 H new ATOM 538 N THR A 38 7.730 3.482 -5.409 1.00 0.00 N ATOM 539 CA THR A 38 8.410 2.464 -6.199 1.00 0.00 C ATOM 540 C THR A 38 9.829 2.232 -5.691 1.00 0.00 C ATOM 541 O THR A 38 10.258 2.847 -4.715 1.00 0.00 O ATOM 542 CB THR A 38 8.467 2.852 -7.688 1.00 0.00 C ATOM 543 OG1 THR A 38 9.034 4.159 -7.832 1.00 0.00 O ATOM 544 CG2 THR A 38 7.079 2.825 -8.308 1.00 0.00 C ATOM 0 H THR A 38 8.218 4.377 -5.364 1.00 0.00 H new ATOM 0 HA THR A 38 7.834 1.545 -6.093 1.00 0.00 H new ATOM 0 HB THR A 38 9.093 2.126 -8.206 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.068 4.398 -8.782 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.145 3.103 -9.360 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.662 1.822 -8.223 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.434 3.532 -7.786 1.00 0.00 H new ATOM 552 N TRP A 39 10.553 1.341 -6.359 1.00 0.00 N ATOM 553 CA TRP A 39 11.925 1.028 -5.975 1.00 0.00 C ATOM 554 C TRP A 39 12.849 2.210 -6.247 1.00 0.00 C ATOM 555 O TRP A 39 14.013 2.206 -5.847 1.00 0.00 O ATOM 556 CB TRP A 39 12.419 -0.206 -6.731 1.00 0.00 C ATOM 557 CG TRP A 39 11.403 -1.305 -6.802 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.345 -1.389 -7.662 1.00 0.00 C ATOM 559 CD2 TRP A 39 11.348 -2.477 -5.980 1.00 0.00 C ATOM 560 NE1 TRP A 39 9.635 -2.541 -7.424 1.00 0.00 N ATOM 561 CE2 TRP A 39 10.231 -3.227 -6.398 1.00 0.00 C ATOM 562 CE3 TRP A 39 12.134 -2.966 -4.935 1.00 0.00 C ATOM 563 CZ2 TRP A 39 9.882 -4.436 -5.804 1.00 0.00 C ATOM 564 CZ3 TRP A 39 11.788 -4.167 -4.346 1.00 0.00 C ATOM 565 CH2 TRP A 39 10.670 -4.892 -4.782 1.00 0.00 C ATOM 0 H TRP A 39 10.213 0.823 -7.169 1.00 0.00 H new ATOM 0 HA TRP A 39 11.938 0.819 -4.905 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.700 0.085 -7.743 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.319 -0.584 -6.246 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.102 -0.657 -8.418 1.00 0.00 H new ATOM 0 HE1 TRP A 39 8.800 -2.838 -7.929 1.00 0.00 H new ATOM 0 HE3 TRP A 39 12.998 -2.415 -4.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 9.020 -4.995 -6.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 12.389 -4.554 -3.536 1.00 0.00 H new ATOM 0 HH2 TRP A 39 10.426 -5.828 -4.302 1.00 0.00 H new TER 576 TRP A 39