USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 263 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -145:sc= 1.06 (180deg=0.945) USER MOD Single : A 10 SER OG : rot 160:sc= 0 USER MOD Single : A 13 SER OG : rot -19:sc= 0.598 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot -179:sc= 0.162 USER MOD Single : A 24 SER OG : rot -57:sc= 1.01 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -110:sc= 1.06 USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= -0.0924 (180deg=-0.451) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.495 -5.550 0.554 1.00 0.00 N ATOM 2 CA LYS A 1 -12.899 -4.352 -0.077 1.00 0.00 C ATOM 3 C LYS A 1 -11.514 -4.093 0.497 1.00 0.00 C ATOM 4 O LYS A 1 -11.363 -3.958 1.706 1.00 0.00 O ATOM 5 CB LYS A 1 -13.824 -3.158 0.186 1.00 0.00 C ATOM 6 CG LYS A 1 -13.231 -1.814 -0.213 1.00 0.00 C ATOM 7 CD LYS A 1 -13.112 -1.659 -1.721 1.00 0.00 C ATOM 8 CE LYS A 1 -12.214 -0.484 -2.092 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.616 0.775 -1.402 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.441 -5.718 0.155 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.890 -6.376 0.371 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.574 -5.399 1.580 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.793 -4.505 -1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.757 -3.308 -0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.074 -3.132 1.247 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.854 -1.013 0.184 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.245 -1.706 0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.710 -2.576 -2.152 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.102 -1.512 -2.152 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.182 -0.723 -1.835 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -12.247 -0.331 -3.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.451 1.585 -2.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.625 0.728 -1.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.052 0.891 -0.536 1.00 0.00 H new ATOM 25 N CYS A 2 -10.514 -4.050 -0.372 1.00 0.00 N ATOM 26 CA CYS A 2 -9.141 -3.815 0.048 1.00 0.00 C ATOM 27 C CYS A 2 -8.286 -3.399 -1.143 1.00 0.00 C ATOM 28 O CYS A 2 -8.671 -3.606 -2.296 1.00 0.00 O ATOM 29 CB CYS A 2 -8.568 -5.060 0.737 1.00 0.00 C ATOM 30 SG CYS A 2 -8.710 -6.595 -0.231 1.00 0.00 S ATOM 0 H CYS A 2 -10.630 -4.176 -1.378 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.130 -3.000 0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.516 -4.883 0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.078 -5.199 1.690 1.00 0.00 H new ATOM 35 N LEU A 3 -7.144 -2.800 -0.853 1.00 0.00 N ATOM 36 CA LEU A 3 -6.218 -2.338 -1.870 1.00 0.00 C ATOM 37 C LEU A 3 -5.380 -3.496 -2.400 1.00 0.00 C ATOM 38 O LEU A 3 -4.912 -4.333 -1.629 1.00 0.00 O ATOM 39 CB LEU A 3 -5.315 -1.262 -1.279 1.00 0.00 C ATOM 40 CG LEU A 3 -6.044 -0.029 -0.746 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.062 0.932 -0.103 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.811 0.665 -1.863 1.00 0.00 C ATOM 0 H LEU A 3 -6.832 -2.620 0.101 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.784 -1.920 -2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.734 -1.701 -0.468 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.606 -0.944 -2.043 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.757 -0.354 0.011 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.598 1.804 0.271 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.556 0.435 0.724 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.326 1.248 -0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.323 1.540 -1.463 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.116 0.976 -2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.544 -0.024 -2.284 1.00 0.00 H new ATOM 54 N ALA A 4 -5.200 -3.548 -3.712 1.00 0.00 N ATOM 55 CA ALA A 4 -4.430 -4.617 -4.339 1.00 0.00 C ATOM 56 C ALA A 4 -2.923 -4.394 -4.218 1.00 0.00 C ATOM 57 O ALA A 4 -2.456 -3.594 -3.402 1.00 0.00 O ATOM 58 CB ALA A 4 -4.829 -4.751 -5.801 1.00 0.00 C ATOM 0 H ALA A 4 -5.577 -2.862 -4.366 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.659 -5.542 -3.810 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.251 -5.551 -6.264 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.891 -4.985 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.631 -3.813 -6.320 1.00 0.00 H new ATOM 64 N GLU A 5 -2.170 -5.112 -5.040 1.00 0.00 N ATOM 65 CA GLU A 5 -0.723 -5.017 -5.048 1.00 0.00 C ATOM 66 C GLU A 5 -0.277 -3.726 -5.716 1.00 0.00 C ATOM 67 O GLU A 5 -0.783 -3.359 -6.777 1.00 0.00 O ATOM 68 CB GLU A 5 -0.122 -6.225 -5.766 1.00 0.00 C ATOM 69 CG GLU A 5 1.392 -6.298 -5.684 1.00 0.00 C ATOM 70 CD GLU A 5 1.941 -7.605 -6.218 1.00 0.00 C ATOM 71 OE1 GLU A 5 1.492 -8.674 -5.748 1.00 0.00 O ATOM 72 OE2 GLU A 5 2.835 -7.561 -7.086 1.00 0.00 O ATOM 0 H GLU A 5 -2.547 -5.775 -5.718 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.368 -5.009 -4.017 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.544 -7.135 -5.340 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.418 -6.197 -6.815 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.823 -5.470 -6.247 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.703 -6.174 -4.647 1.00 0.00 H new ATOM 79 N ALA A 6 0.652 -3.044 -5.060 1.00 0.00 N ATOM 80 CA ALA A 6 1.187 -1.771 -5.534 1.00 0.00 C ATOM 81 C ALA A 6 0.080 -0.733 -5.607 1.00 0.00 C ATOM 82 O ALA A 6 -0.032 0.008 -6.582 1.00 0.00 O ATOM 83 CB ALA A 6 1.874 -1.937 -6.885 1.00 0.00 C ATOM 0 H ALA A 6 1.059 -3.358 -4.179 1.00 0.00 H new ATOM 0 HA ALA A 6 1.938 -1.424 -4.824 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.264 -0.974 -7.216 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.695 -2.648 -6.791 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.155 -2.308 -7.616 1.00 0.00 H new ATOM 89 N ALA A 7 -0.755 -0.700 -4.575 1.00 0.00 N ATOM 90 CA ALA A 7 -1.879 0.241 -4.551 1.00 0.00 C ATOM 91 C ALA A 7 -1.666 1.373 -3.556 1.00 0.00 C ATOM 92 O ALA A 7 -1.217 1.141 -2.444 1.00 0.00 O ATOM 93 CB ALA A 7 -3.172 -0.493 -4.238 1.00 0.00 C ATOM 0 H ALA A 7 -0.682 -1.301 -3.754 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.944 0.689 -5.542 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.999 0.217 -4.223 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.356 -1.248 -5.002 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.090 -0.975 -3.264 1.00 0.00 H new ATOM 99 N ASP A 8 -2.009 2.591 -3.961 1.00 0.00 N ATOM 100 CA ASP A 8 -1.872 3.770 -3.100 1.00 0.00 C ATOM 101 C ASP A 8 -2.707 3.597 -1.832 1.00 0.00 C ATOM 102 O ASP A 8 -3.857 3.155 -1.899 1.00 0.00 O ATOM 103 CB ASP A 8 -2.319 5.027 -3.858 1.00 0.00 C ATOM 104 CG ASP A 8 -2.018 6.319 -3.113 1.00 0.00 C ATOM 105 OD1 ASP A 8 -2.579 6.532 -2.019 1.00 0.00 O ATOM 106 OD2 ASP A 8 -1.219 7.124 -3.633 1.00 0.00 O ATOM 0 H ASP A 8 -2.387 2.793 -4.887 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.825 3.880 -2.817 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.824 5.052 -4.829 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -3.391 4.966 -4.048 1.00 0.00 H new ATOM 111 N CYS A 9 -2.133 3.931 -0.685 1.00 0.00 N ATOM 112 CA CYS A 9 -2.841 3.795 0.578 1.00 0.00 C ATOM 113 C CYS A 9 -2.855 5.086 1.378 1.00 0.00 C ATOM 114 O CYS A 9 -1.872 5.826 1.432 1.00 0.00 O ATOM 115 CB CYS A 9 -2.251 2.669 1.425 1.00 0.00 C ATOM 116 SG CYS A 9 -0.483 2.343 1.130 1.00 0.00 S ATOM 0 H CYS A 9 -1.184 4.296 -0.604 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.872 3.549 0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.391 2.913 2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.812 1.755 1.232 1.00 0.00 H new ATOM 121 N SER A 10 -3.991 5.326 2.008 1.00 0.00 N ATOM 122 CA SER A 10 -4.203 6.502 2.832 1.00 0.00 C ATOM 123 C SER A 10 -5.375 6.243 3.777 1.00 0.00 C ATOM 124 O SER A 10 -6.377 5.651 3.378 1.00 0.00 O ATOM 125 CB SER A 10 -4.472 7.728 1.949 1.00 0.00 C ATOM 126 OG SER A 10 -4.676 8.896 2.729 1.00 0.00 O ATOM 0 H SER A 10 -4.799 4.705 1.962 1.00 0.00 H new ATOM 0 HA SER A 10 -3.309 6.705 3.421 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.631 7.883 1.273 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.350 7.546 1.329 1.00 0.00 H new ATOM 0 HG SER A 10 -4.526 9.690 2.175 1.00 0.00 H new ATOM 132 N PRO A 11 -5.251 6.646 5.051 1.00 0.00 N ATOM 133 CA PRO A 11 -6.294 6.424 6.066 1.00 0.00 C ATOM 134 C PRO A 11 -7.616 7.121 5.747 1.00 0.00 C ATOM 135 O PRO A 11 -8.677 6.506 5.816 1.00 0.00 O ATOM 136 CB PRO A 11 -5.681 7.007 7.344 1.00 0.00 C ATOM 137 CG PRO A 11 -4.215 7.040 7.084 1.00 0.00 C ATOM 138 CD PRO A 11 -4.072 7.315 5.617 1.00 0.00 C ATOM 0 HA PRO A 11 -6.554 5.368 6.135 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -6.069 8.005 7.549 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.915 6.390 8.212 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.729 7.815 7.677 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.748 6.093 7.353 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.070 8.384 5.403 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.143 6.908 5.217 1.00 0.00 H new ATOM 146 N TRP A 12 -7.558 8.405 5.415 1.00 0.00 N ATOM 147 CA TRP A 12 -8.772 9.156 5.112 1.00 0.00 C ATOM 148 C TRP A 12 -8.961 9.338 3.612 1.00 0.00 C ATOM 149 O TRP A 12 -9.813 10.113 3.177 1.00 0.00 O ATOM 150 CB TRP A 12 -8.751 10.530 5.788 1.00 0.00 C ATOM 151 CG TRP A 12 -8.635 10.477 7.283 1.00 0.00 C ATOM 152 CD1 TRP A 12 -9.661 10.425 8.182 1.00 0.00 C ATOM 153 CD2 TRP A 12 -7.427 10.505 8.053 1.00 0.00 C ATOM 154 NE1 TRP A 12 -9.163 10.400 9.464 1.00 0.00 N ATOM 155 CE2 TRP A 12 -7.795 10.450 9.410 1.00 0.00 C ATOM 156 CE3 TRP A 12 -6.069 10.565 7.725 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -6.856 10.453 10.438 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -5.138 10.568 8.746 1.00 0.00 C ATOM 159 CH2 TRP A 12 -5.535 10.512 10.087 1.00 0.00 C ATOM 0 H TRP A 12 -6.694 8.944 5.349 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.608 8.574 5.501 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.915 11.106 5.390 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.662 11.067 5.524 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.710 10.406 7.925 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.721 10.352 10.316 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.754 10.608 6.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.159 10.410 11.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.086 10.614 8.505 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -4.782 10.515 10.861 1.00 0.00 H new ATOM 170 N SER A 13 -8.168 8.635 2.819 1.00 0.00 N ATOM 171 CA SER A 13 -8.264 8.746 1.366 1.00 0.00 C ATOM 172 C SER A 13 -7.726 7.492 0.687 1.00 0.00 C ATOM 173 O SER A 13 -6.880 7.564 -0.200 1.00 0.00 O ATOM 174 CB SER A 13 -7.503 9.984 0.873 1.00 0.00 C ATOM 175 OG SER A 13 -7.968 11.161 1.515 1.00 0.00 O ATOM 0 H SER A 13 -7.455 7.985 3.150 1.00 0.00 H new ATOM 0 HA SER A 13 -9.317 8.852 1.103 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.437 9.859 1.064 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.624 10.083 -0.206 1.00 0.00 H new ATOM 0 HG SER A 13 -8.855 10.997 1.897 1.00 0.00 H new ATOM 181 N GLY A 14 -8.223 6.345 1.115 1.00 0.00 N ATOM 182 CA GLY A 14 -7.791 5.085 0.552 1.00 0.00 C ATOM 183 C GLY A 14 -8.617 3.938 1.074 1.00 0.00 C ATOM 184 O GLY A 14 -9.844 4.023 1.115 1.00 0.00 O ATOM 0 H GLY A 14 -8.925 6.264 1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.867 5.125 -0.535 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.741 4.918 0.792 1.00 0.00 H new ATOM 188 N ASP A 15 -7.944 2.879 1.483 1.00 0.00 N ATOM 189 CA ASP A 15 -8.607 1.699 2.024 1.00 0.00 C ATOM 190 C ASP A 15 -7.571 0.819 2.707 1.00 0.00 C ATOM 191 O ASP A 15 -6.400 1.198 2.808 1.00 0.00 O ATOM 192 CB ASP A 15 -9.307 0.916 0.903 1.00 0.00 C ATOM 193 CG ASP A 15 -10.520 0.141 1.383 1.00 0.00 C ATOM 194 OD1 ASP A 15 -10.359 -0.799 2.185 1.00 0.00 O ATOM 195 OD2 ASP A 15 -11.641 0.469 0.941 1.00 0.00 O ATOM 0 H ASP A 15 -6.927 2.809 1.452 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.362 2.008 2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.614 1.610 0.121 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.596 0.223 0.454 1.00 0.00 H new ATOM 200 N SER A 16 -7.982 -0.352 3.148 1.00 0.00 N ATOM 201 CA SER A 16 -7.075 -1.282 3.788 1.00 0.00 C ATOM 202 C SER A 16 -6.466 -2.192 2.736 1.00 0.00 C ATOM 203 O SER A 16 -7.156 -2.650 1.842 1.00 0.00 O ATOM 204 CB SER A 16 -7.803 -2.118 4.831 1.00 0.00 C ATOM 205 OG SER A 16 -8.702 -1.327 5.590 1.00 0.00 O ATOM 0 H SER A 16 -8.944 -0.684 3.074 1.00 0.00 H new ATOM 0 HA SER A 16 -6.290 -0.717 4.290 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.350 -2.922 4.338 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.077 -2.586 5.496 1.00 0.00 H new ATOM 0 HG SER A 16 -9.156 -1.891 6.250 1.00 0.00 H new ATOM 211 N CYS A 17 -5.179 -2.442 2.838 1.00 0.00 N ATOM 212 CA CYS A 17 -4.491 -3.296 1.874 1.00 0.00 C ATOM 213 C CYS A 17 -4.929 -4.752 2.021 1.00 0.00 C ATOM 214 O CYS A 17 -5.036 -5.259 3.146 1.00 0.00 O ATOM 215 CB CYS A 17 -2.979 -3.221 2.084 1.00 0.00 C ATOM 216 SG CYS A 17 -2.319 -1.532 2.232 1.00 0.00 S ATOM 0 H CYS A 17 -4.581 -2.070 3.576 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.749 -2.940 0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.722 -3.778 2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.484 -3.719 1.250 1.00 0.00 H new ATOM 221 N CYS A 18 -5.141 -5.430 0.891 1.00 0.00 N ATOM 222 CA CYS A 18 -5.514 -6.841 0.904 1.00 0.00 C ATOM 223 C CYS A 18 -4.381 -7.621 1.524 1.00 0.00 C ATOM 224 O CYS A 18 -3.218 -7.291 1.323 1.00 0.00 O ATOM 225 CB CYS A 18 -5.775 -7.379 -0.511 1.00 0.00 C ATOM 226 SG CYS A 18 -7.089 -6.525 -1.446 1.00 0.00 S ATOM 0 H CYS A 18 -5.060 -5.024 -0.041 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.435 -6.951 1.476 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.848 -7.317 -1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.033 -8.435 -0.437 1.00 0.00 H new ATOM 231 N LYS A 19 -4.703 -8.635 2.288 1.00 0.00 N ATOM 232 CA LYS A 19 -3.675 -9.423 2.926 1.00 0.00 C ATOM 233 C LYS A 19 -3.090 -10.430 1.944 1.00 0.00 C ATOM 234 O LYS A 19 -3.775 -10.887 1.031 1.00 0.00 O ATOM 235 CB LYS A 19 -4.217 -10.115 4.171 1.00 0.00 C ATOM 236 CG LYS A 19 -4.932 -9.168 5.122 1.00 0.00 C ATOM 237 CD LYS A 19 -4.034 -8.003 5.509 1.00 0.00 C ATOM 238 CE LYS A 19 -4.779 -6.964 6.327 1.00 0.00 C ATOM 239 NZ LYS A 19 -3.950 -5.748 6.555 1.00 0.00 N ATOM 0 H LYS A 19 -5.659 -8.933 2.483 1.00 0.00 H new ATOM 0 HA LYS A 19 -2.873 -8.755 3.242 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.906 -10.904 3.869 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.393 -10.596 4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.840 -8.791 4.651 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.238 -9.709 6.017 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.183 -8.374 6.081 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.634 -7.538 4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.699 -6.687 5.813 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.067 -7.394 7.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.490 -5.060 7.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.084 -6.010 7.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.696 -5.324 5.640 1.00 0.00 H new ATOM 253 N PRO A 20 -1.808 -10.762 2.110 1.00 0.00 N ATOM 254 CA PRO A 20 -0.984 -10.231 3.183 1.00 0.00 C ATOM 255 C PRO A 20 -0.131 -9.023 2.765 1.00 0.00 C ATOM 256 O PRO A 20 1.012 -8.891 3.200 1.00 0.00 O ATOM 257 CB PRO A 20 -0.093 -11.429 3.503 1.00 0.00 C ATOM 258 CG PRO A 20 0.066 -12.162 2.201 1.00 0.00 C ATOM 259 CD PRO A 20 -1.052 -11.710 1.285 1.00 0.00 C ATOM 0 HA PRO A 20 -1.578 -9.853 4.015 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.872 -11.108 3.894 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.548 -12.067 4.261 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.037 -11.946 1.756 1.00 0.00 H new ATOM 0 HG3 PRO A 20 0.020 -13.239 2.359 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.665 -11.237 0.382 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.672 -12.547 0.965 1.00 0.00 H new ATOM 267 N TYR A 21 -0.681 -8.150 1.924 1.00 0.00 N ATOM 268 CA TYR A 21 0.049 -6.969 1.465 1.00 0.00 C ATOM 269 C TYR A 21 0.076 -5.895 2.541 1.00 0.00 C ATOM 270 O TYR A 21 -0.852 -5.777 3.352 1.00 0.00 O ATOM 271 CB TYR A 21 -0.544 -6.396 0.172 1.00 0.00 C ATOM 272 CG TYR A 21 -0.614 -7.394 -0.963 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.474 -8.488 -0.926 1.00 0.00 C ATOM 274 CD2 TYR A 21 0.202 -7.248 -2.068 1.00 0.00 C ATOM 275 CE1 TYR A 21 -1.509 -9.403 -1.962 1.00 0.00 C ATOM 276 CE2 TYR A 21 0.171 -8.153 -3.102 1.00 0.00 C ATOM 277 CZ TYR A 21 -0.682 -9.228 -3.049 1.00 0.00 C ATOM 278 OH TYR A 21 -0.700 -10.130 -4.085 1.00 0.00 O ATOM 0 H TYR A 21 -1.625 -8.237 1.548 1.00 0.00 H new ATOM 0 HA TYR A 21 1.070 -7.289 1.255 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.547 -6.023 0.378 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.055 -5.542 -0.144 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.124 -8.624 -0.075 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.877 -6.407 -2.120 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.180 -10.248 -1.919 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.818 -8.019 -3.956 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.044 -9.863 -4.763 1.00 0.00 H new ATOM 288 N LEU A 22 1.149 -5.120 2.549 1.00 0.00 N ATOM 289 CA LEU A 22 1.316 -4.062 3.531 1.00 0.00 C ATOM 290 C LEU A 22 1.606 -2.723 2.859 1.00 0.00 C ATOM 291 O LEU A 22 2.349 -2.655 1.879 1.00 0.00 O ATOM 292 CB LEU A 22 2.450 -4.426 4.492 1.00 0.00 C ATOM 293 CG LEU A 22 2.756 -3.384 5.572 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.583 -3.242 6.530 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.023 -3.755 6.327 1.00 0.00 C ATOM 0 H LEU A 22 1.918 -5.205 1.885 1.00 0.00 H new ATOM 0 HA LEU A 22 0.385 -3.961 4.088 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.201 -5.368 4.980 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.355 -4.598 3.910 1.00 0.00 H new ATOM 0 HG LEU A 22 2.916 -2.422 5.085 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.821 -2.497 7.289 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.698 -2.927 5.977 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.388 -4.201 7.011 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.225 -3.004 7.090 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.892 -4.728 6.801 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.861 -3.800 5.631 1.00 0.00 H new ATOM 307 N CYS A 23 1.020 -1.666 3.404 1.00 0.00 N ATOM 308 CA CYS A 23 1.214 -0.319 2.885 1.00 0.00 C ATOM 309 C CYS A 23 2.638 0.143 3.164 1.00 0.00 C ATOM 310 O CYS A 23 3.072 0.174 4.315 1.00 0.00 O ATOM 311 CB CYS A 23 0.213 0.640 3.539 1.00 0.00 C ATOM 312 SG CYS A 23 0.348 2.368 2.979 1.00 0.00 S ATOM 0 H CYS A 23 0.401 -1.717 4.213 1.00 0.00 H new ATOM 0 HA CYS A 23 1.048 -0.324 1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.797 0.284 3.338 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.352 0.609 4.620 1.00 0.00 H new ATOM 317 N SER A 24 3.371 0.489 2.118 1.00 0.00 N ATOM 318 CA SER A 24 4.740 0.933 2.290 1.00 0.00 C ATOM 319 C SER A 24 4.821 2.457 2.316 1.00 0.00 C ATOM 320 O SER A 24 4.411 3.134 1.370 1.00 0.00 O ATOM 321 CB SER A 24 5.645 0.357 1.193 1.00 0.00 C ATOM 322 OG SER A 24 5.211 0.737 -0.101 1.00 0.00 O ATOM 0 H SER A 24 3.044 0.471 1.152 1.00 0.00 H new ATOM 0 HA SER A 24 5.095 0.560 3.251 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.668 0.700 1.349 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.659 -0.730 1.267 1.00 0.00 H new ATOM 0 HG SER A 24 4.286 0.443 -0.235 1.00 0.00 H new ATOM 328 N CYS A 25 5.369 2.973 3.405 1.00 0.00 N ATOM 329 CA CYS A 25 5.550 4.405 3.596 1.00 0.00 C ATOM 330 C CYS A 25 7.034 4.684 3.802 1.00 0.00 C ATOM 331 O CYS A 25 7.442 5.182 4.851 1.00 0.00 O ATOM 332 CB CYS A 25 4.762 4.905 4.811 1.00 0.00 C ATOM 333 SG CYS A 25 2.972 5.088 4.537 1.00 0.00 S ATOM 0 H CYS A 25 5.703 2.408 4.186 1.00 0.00 H new ATOM 0 HA CYS A 25 5.180 4.929 2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.920 4.213 5.639 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.169 5.868 5.119 1.00 0.00 H new ATOM 338 N ILE A 26 7.842 4.315 2.813 1.00 0.00 N ATOM 339 CA ILE A 26 9.297 4.479 2.882 1.00 0.00 C ATOM 340 C ILE A 26 9.749 5.938 2.780 1.00 0.00 C ATOM 341 O ILE A 26 10.685 6.248 2.049 1.00 0.00 O ATOM 342 CB ILE A 26 10.001 3.658 1.783 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.345 3.906 0.418 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.971 2.180 2.137 1.00 0.00 C ATOM 345 CD1 ILE A 26 10.069 3.247 -0.737 1.00 0.00 C ATOM 0 H ILE A 26 7.513 3.896 1.944 1.00 0.00 H new ATOM 0 HA ILE A 26 9.584 4.111 3.867 1.00 0.00 H new ATOM 0 HB ILE A 26 11.041 3.978 1.718 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.318 3.541 0.447 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.296 4.980 0.239 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.471 1.608 1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.484 2.023 3.086 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.937 1.848 2.225 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.546 3.467 -1.668 1.00 0.00 H new ATOM 0 HD12 ILE A 26 11.088 3.630 -0.794 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.095 2.168 -0.582 1.00 0.00 H new ATOM 357 N PHE A 27 9.093 6.813 3.536 1.00 0.00 N ATOM 358 CA PHE A 27 9.416 8.242 3.566 1.00 0.00 C ATOM 359 C PHE A 27 9.282 8.888 2.188 1.00 0.00 C ATOM 360 O PHE A 27 9.834 9.958 1.935 1.00 0.00 O ATOM 361 CB PHE A 27 10.831 8.466 4.120 1.00 0.00 C ATOM 362 CG PHE A 27 10.946 8.289 5.612 1.00 0.00 C ATOM 363 CD1 PHE A 27 10.538 7.114 6.227 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.467 9.303 6.399 1.00 0.00 C ATOM 365 CE1 PHE A 27 10.646 6.957 7.596 1.00 0.00 C ATOM 366 CE2 PHE A 27 11.577 9.151 7.769 1.00 0.00 C ATOM 367 CZ PHE A 27 11.168 7.977 8.367 1.00 0.00 C ATOM 0 H PHE A 27 8.319 6.554 4.148 1.00 0.00 H new ATOM 0 HA PHE A 27 8.694 8.721 4.228 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.515 7.773 3.630 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.156 9.473 3.859 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.131 6.312 5.629 1.00 0.00 H new ATOM 0 HD2 PHE A 27 11.791 10.224 5.937 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.323 6.038 8.062 1.00 0.00 H new ATOM 0 HE2 PHE A 27 11.983 9.951 8.371 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.256 7.856 9.437 1.00 0.00 H new ATOM 377 N PHE A 28 8.526 8.245 1.311 1.00 0.00 N ATOM 378 CA PHE A 28 8.298 8.761 -0.030 1.00 0.00 C ATOM 379 C PHE A 28 6.813 8.804 -0.321 1.00 0.00 C ATOM 380 O PHE A 28 6.080 7.860 -0.025 1.00 0.00 O ATOM 381 CB PHE A 28 8.993 7.908 -1.096 1.00 0.00 C ATOM 382 CG PHE A 28 10.460 8.198 -1.285 1.00 0.00 C ATOM 383 CD1 PHE A 28 11.350 8.119 -0.227 1.00 0.00 C ATOM 384 CD2 PHE A 28 10.944 8.551 -2.534 1.00 0.00 C ATOM 385 CE1 PHE A 28 12.693 8.385 -0.409 1.00 0.00 C ATOM 386 CE2 PHE A 28 12.287 8.819 -2.723 1.00 0.00 C ATOM 387 CZ PHE A 28 13.163 8.737 -1.659 1.00 0.00 C ATOM 0 H PHE A 28 8.058 7.360 1.506 1.00 0.00 H new ATOM 0 HA PHE A 28 8.720 9.765 -0.068 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.877 6.857 -0.832 1.00 0.00 H new ATOM 0 HB3 PHE A 28 8.483 8.056 -2.048 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.989 7.846 0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.264 8.618 -3.370 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.375 8.318 0.426 1.00 0.00 H new ATOM 0 HE2 PHE A 28 12.651 9.092 -3.702 1.00 0.00 H new ATOM 0 HZ PHE A 28 14.212 8.947 -1.804 1.00 0.00 H new ATOM 397 N TYR A 29 6.385 9.900 -0.906 1.00 0.00 N ATOM 398 CA TYR A 29 4.991 10.086 -1.263 1.00 0.00 C ATOM 399 C TYR A 29 4.758 9.587 -2.685 1.00 0.00 C ATOM 400 O TYR A 29 5.526 9.913 -3.588 1.00 0.00 O ATOM 401 CB TYR A 29 4.604 11.566 -1.151 1.00 0.00 C ATOM 402 CG TYR A 29 3.120 11.823 -1.311 1.00 0.00 C ATOM 403 CD1 TYR A 29 2.205 11.312 -0.398 1.00 0.00 C ATOM 404 CD2 TYR A 29 2.637 12.578 -2.372 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.850 11.544 -0.540 1.00 0.00 C ATOM 406 CE2 TYR A 29 1.282 12.814 -2.520 1.00 0.00 C ATOM 407 CZ TYR A 29 0.395 12.294 -1.602 1.00 0.00 C ATOM 408 OH TYR A 29 -0.954 12.525 -1.746 1.00 0.00 O ATOM 0 H TYR A 29 6.988 10.686 -1.148 1.00 0.00 H new ATOM 0 HA TYR A 29 4.368 9.515 -0.575 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.926 11.944 -0.181 1.00 0.00 H new ATOM 0 HB3 TYR A 29 5.145 12.132 -1.909 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.559 10.724 0.436 1.00 0.00 H new ATOM 0 HD2 TYR A 29 3.330 12.987 -3.092 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.152 11.139 0.178 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.921 13.403 -3.350 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.109 13.072 -2.545 1.00 0.00 H new ATOM 418 N PRO A 30 3.704 8.795 -2.908 1.00 0.00 N ATOM 419 CA PRO A 30 2.762 8.375 -1.884 1.00 0.00 C ATOM 420 C PRO A 30 3.043 6.969 -1.349 1.00 0.00 C ATOM 421 O PRO A 30 3.871 6.234 -1.895 1.00 0.00 O ATOM 422 CB PRO A 30 1.449 8.392 -2.662 1.00 0.00 C ATOM 423 CG PRO A 30 1.824 8.072 -4.084 1.00 0.00 C ATOM 424 CD PRO A 30 3.324 8.232 -4.205 1.00 0.00 C ATOM 0 HA PRO A 30 2.791 9.009 -0.998 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.748 7.658 -2.266 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.964 9.366 -2.593 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.525 7.056 -4.340 1.00 0.00 H new ATOM 0 HG3 PRO A 30 1.310 8.739 -4.776 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.817 7.278 -4.390 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.594 8.895 -5.027 1.00 0.00 H new ATOM 432 N CYS A 31 2.326 6.588 -0.303 1.00 0.00 N ATOM 433 CA CYS A 31 2.470 5.261 0.273 1.00 0.00 C ATOM 434 C CYS A 31 1.699 4.269 -0.583 1.00 0.00 C ATOM 435 O CYS A 31 0.697 4.630 -1.199 1.00 0.00 O ATOM 436 CB CYS A 31 1.942 5.221 1.707 1.00 0.00 C ATOM 437 SG CYS A 31 2.851 6.265 2.887 1.00 0.00 S ATOM 0 H CYS A 31 1.639 7.179 0.164 1.00 0.00 H new ATOM 0 HA CYS A 31 3.528 5.001 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.896 5.529 1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.969 4.190 2.060 1.00 0.00 H new ATOM 442 N SER A 32 2.159 3.030 -0.650 1.00 0.00 N ATOM 443 CA SER A 32 1.471 2.047 -1.475 1.00 0.00 C ATOM 444 C SER A 32 1.628 0.623 -0.946 1.00 0.00 C ATOM 445 O SER A 32 2.729 0.198 -0.599 1.00 0.00 O ATOM 446 CB SER A 32 1.995 2.142 -2.909 1.00 0.00 C ATOM 447 OG SER A 32 3.408 2.300 -2.920 1.00 0.00 O ATOM 0 H SER A 32 2.983 2.686 -0.158 1.00 0.00 H new ATOM 0 HA SER A 32 0.405 2.274 -1.447 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.721 1.243 -3.462 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.526 2.985 -3.417 1.00 0.00 H new ATOM 0 HG SER A 32 3.634 3.206 -3.218 1.00 0.00 H new ATOM 453 N CYS A 33 0.521 -0.114 -0.907 1.00 0.00 N ATOM 454 CA CYS A 33 0.530 -1.493 -0.455 1.00 0.00 C ATOM 455 C CYS A 33 1.358 -2.312 -1.415 1.00 0.00 C ATOM 456 O CYS A 33 1.135 -2.256 -2.630 1.00 0.00 O ATOM 457 CB CYS A 33 -0.888 -2.070 -0.394 1.00 0.00 C ATOM 458 SG CYS A 33 -2.127 -0.931 0.306 1.00 0.00 S ATOM 0 H CYS A 33 -0.398 0.229 -1.186 1.00 0.00 H new ATOM 0 HA CYS A 33 0.954 -1.527 0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.197 -2.352 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.872 -2.983 0.202 1.00 0.00 H new ATOM 463 N ARG A 34 2.309 -3.050 -0.861 1.00 0.00 N ATOM 464 CA ARG A 34 3.204 -3.893 -1.635 1.00 0.00 C ATOM 465 C ARG A 34 3.046 -5.336 -1.193 1.00 0.00 C ATOM 466 O ARG A 34 2.566 -5.597 -0.084 1.00 0.00 O ATOM 467 CB ARG A 34 4.658 -3.457 -1.436 1.00 0.00 C ATOM 468 CG ARG A 34 4.931 -2.025 -1.852 1.00 0.00 C ATOM 469 CD ARG A 34 4.821 -1.855 -3.355 1.00 0.00 C ATOM 470 NE ARG A 34 4.637 -0.453 -3.732 1.00 0.00 N ATOM 471 CZ ARG A 34 4.667 -0.004 -4.985 1.00 0.00 C ATOM 472 NH1 ARG A 34 4.954 -0.830 -5.986 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.415 1.274 -5.231 1.00 0.00 N ATOM 0 H ARG A 34 2.481 -3.080 0.144 1.00 0.00 H new ATOM 0 HA ARG A 34 2.950 -3.798 -2.691 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.923 -3.577 -0.385 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.308 -4.121 -2.006 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.224 -1.359 -1.356 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.928 -1.733 -1.523 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.721 -2.244 -3.831 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.983 -2.444 -3.727 1.00 0.00 H new ATOM 0 HE ARG A 34 4.475 0.224 -2.986 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.152 -1.812 -5.796 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.976 -0.482 -6.944 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.199 1.908 -4.462 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.437 1.623 -6.189 1.00 0.00 H new ATOM 487 N PRO A 35 3.452 -6.290 -2.044 1.00 0.00 N ATOM 488 CA PRO A 35 3.364 -7.713 -1.724 1.00 0.00 C ATOM 489 C PRO A 35 4.222 -8.059 -0.517 1.00 0.00 C ATOM 490 O PRO A 35 5.212 -7.385 -0.235 1.00 0.00 O ATOM 491 CB PRO A 35 3.879 -8.416 -2.983 1.00 0.00 C ATOM 492 CG PRO A 35 4.664 -7.382 -3.716 1.00 0.00 C ATOM 493 CD PRO A 35 4.040 -6.061 -3.375 1.00 0.00 C ATOM 0 HA PRO A 35 2.350 -8.016 -1.463 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.500 -9.274 -2.728 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.055 -8.789 -3.591 1.00 0.00 H new ATOM 0 HG2 PRO A 35 5.712 -7.406 -3.418 1.00 0.00 H new ATOM 0 HG3 PRO A 35 4.634 -7.560 -4.791 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.780 -5.261 -3.354 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.282 -5.775 -4.104 1.00 0.00 H new ATOM 501 N LYS A 36 3.836 -9.096 0.200 1.00 0.00 N ATOM 502 CA LYS A 36 4.572 -9.503 1.381 1.00 0.00 C ATOM 503 C LYS A 36 5.831 -10.259 0.979 1.00 0.00 C ATOM 504 O LYS A 36 5.764 -11.300 0.327 1.00 0.00 O ATOM 505 CB LYS A 36 3.685 -10.375 2.271 1.00 0.00 C ATOM 506 CG LYS A 36 4.391 -10.908 3.509 1.00 0.00 C ATOM 507 CD LYS A 36 3.486 -11.824 4.316 1.00 0.00 C ATOM 508 CE LYS A 36 4.233 -12.480 5.465 1.00 0.00 C ATOM 509 NZ LYS A 36 5.363 -13.322 4.984 1.00 0.00 N ATOM 0 H LYS A 36 3.020 -9.670 -0.013 1.00 0.00 H new ATOM 0 HA LYS A 36 4.866 -8.616 1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.816 -9.795 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.314 -11.216 1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.288 -11.451 3.212 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.715 -10.074 4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 36 2.645 -11.252 4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 36 3.072 -12.593 3.664 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.614 -11.711 6.137 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.543 -13.095 6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.640 -13.991 5.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.067 -13.850 4.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.173 -12.714 4.747 1.00 0.00 H new ATOM 523 N GLY A 37 6.973 -9.713 1.364 1.00 0.00 N ATOM 524 CA GLY A 37 8.244 -10.316 1.028 1.00 0.00 C ATOM 525 C GLY A 37 9.277 -9.265 0.693 1.00 0.00 C ATOM 526 O GLY A 37 10.471 -9.465 0.908 1.00 0.00 O ATOM 0 H GLY A 37 7.042 -8.854 1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.595 -10.921 1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.117 -10.988 0.180 1.00 0.00 H new ATOM 530 N TRP A 38 8.801 -8.139 0.180 1.00 0.00 N ATOM 531 CA TRP A 38 9.667 -7.026 -0.173 1.00 0.00 C ATOM 532 C TRP A 38 9.795 -6.082 1.016 1.00 0.00 C ATOM 533 O TRP A 38 9.032 -6.265 1.992 1.00 0.00 O ATOM 534 CB TRP A 38 9.117 -6.267 -1.390 1.00 0.00 C ATOM 535 CG TRP A 38 9.243 -7.013 -2.690 1.00 0.00 C ATOM 536 CD1 TRP A 38 10.058 -6.687 -3.734 1.00 0.00 C ATOM 537 CD2 TRP A 38 8.523 -8.186 -3.097 1.00 0.00 C ATOM 538 NE1 TRP A 38 9.905 -7.591 -4.756 1.00 0.00 N ATOM 539 CE2 TRP A 38 8.968 -8.522 -4.390 1.00 0.00 C ATOM 540 CE3 TRP A 38 7.552 -8.990 -2.493 1.00 0.00 C ATOM 541 CZ2 TRP A 38 8.476 -9.623 -5.086 1.00 0.00 C ATOM 542 CZ3 TRP A 38 7.064 -10.082 -3.185 1.00 0.00 C ATOM 543 CH2 TRP A 38 7.528 -10.391 -4.469 1.00 0.00 C ATOM 544 OXT TRP A 38 10.642 -5.168 0.961 1.00 0.00 O ATOM 0 H TRP A 38 7.811 -7.973 -0.002 1.00 0.00 H new ATOM 0 HA TRP A 38 10.650 -7.419 -0.434 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.066 -6.037 -1.216 1.00 0.00 H new ATOM 0 HB3 TRP A 38 9.641 -5.315 -1.478 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.727 -5.840 -3.754 1.00 0.00 H new ATOM 0 HE1 TRP A 38 10.407 -7.573 -5.644 1.00 0.00 H new ATOM 0 HE3 TRP A 38 7.189 -8.761 -1.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.831 -9.862 -6.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 6.312 -10.708 -2.727 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.129 -11.253 -4.983 1.00 0.00 H new TER 555 TRP A 38