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 15 LYS NZ :NH3+ 180:sc= -0.128 (180deg=-0.128) USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0 X(o=-0.13,f=-0.13) USER MOD Set 1.3: A 22 THR OG1 : rot 170:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -119:sc= 0.0873 (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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.258 USER MOD Single : A 26 HIS : no HD1:sc= -12.5! C(o=-12!,f=-16!) USER MOD Single : A 29 SER OG : rot -40:sc= 0.177 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 29:sc= 0.906 USER MOD Single : A 33 GLN : amide:sc= -0.545 K(o=-0.54,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.590 -1.832 -17.574 1.00 0.00 N ATOM 2 CA GLY A 1 5.490 -2.527 -16.930 1.00 0.00 C ATOM 3 C GLY A 1 4.947 -1.769 -15.736 1.00 0.00 C ATOM 4 O GLY A 1 5.425 -0.683 -15.410 1.00 0.00 O ATOM 0 H1 GLY A 1 6.333 -1.611 -18.557 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.791 -0.950 -17.061 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.436 -2.437 -17.566 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.689 -2.682 -17.653 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.825 -3.513 -16.609 1.00 0.00 H new ATOM 8 N SER A 2 3.941 -2.341 -15.081 1.00 0.00 N ATOM 9 CA SER A 2 3.328 -1.710 -13.919 1.00 0.00 C ATOM 10 C SER A 2 3.171 -2.710 -12.777 1.00 0.00 C ATOM 11 O SER A 2 3.459 -3.897 -12.932 1.00 0.00 O ATOM 12 CB SER A 2 1.964 -1.125 -14.290 1.00 0.00 C ATOM 13 OG SER A 2 2.108 0.057 -15.058 1.00 0.00 O ATOM 0 H SER A 2 3.534 -3.241 -15.336 1.00 0.00 H new ATOM 0 HA SER A 2 3.983 -0.905 -13.586 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.390 -1.861 -14.853 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.400 -0.907 -13.383 1.00 0.00 H new ATOM 0 HG SER A 2 1.222 0.410 -15.284 1.00 0.00 H new ATOM 19 N SER A 3 2.712 -2.220 -11.629 1.00 0.00 N ATOM 20 CA SER A 3 2.519 -3.069 -10.459 1.00 0.00 C ATOM 21 C SER A 3 1.138 -3.715 -10.477 1.00 0.00 C ATOM 22 O SER A 3 0.154 -3.094 -10.877 1.00 0.00 O ATOM 23 CB SER A 3 2.696 -2.254 -9.177 1.00 0.00 C ATOM 24 OG SER A 3 4.036 -1.812 -9.035 1.00 0.00 O ATOM 0 H SER A 3 2.467 -1.240 -11.485 1.00 0.00 H new ATOM 0 HA SER A 3 3.270 -3.858 -10.487 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.026 -1.394 -9.193 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.416 -2.860 -8.315 1.00 0.00 H new ATOM 0 HG SER A 3 4.123 -1.292 -8.209 1.00 0.00 H new ATOM 30 N GLY A 4 1.071 -4.970 -10.041 1.00 0.00 N ATOM 31 CA GLY A 4 -0.194 -5.680 -10.016 1.00 0.00 C ATOM 32 C GLY A 4 -0.574 -6.136 -8.621 1.00 0.00 C ATOM 33 O GLY A 4 -1.070 -5.348 -7.816 1.00 0.00 O ATOM 0 H GLY A 4 1.870 -5.507 -9.705 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.978 -5.033 -10.410 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.134 -6.546 -10.675 1.00 0.00 H new ATOM 37 N SER A 5 -0.344 -7.414 -8.334 1.00 0.00 N ATOM 38 CA SER A 5 -0.670 -7.976 -7.029 1.00 0.00 C ATOM 39 C SER A 5 0.596 -8.367 -6.273 1.00 0.00 C ATOM 40 O SER A 5 0.736 -8.077 -5.085 1.00 0.00 O ATOM 41 CB SER A 5 -1.580 -9.196 -7.189 1.00 0.00 C ATOM 42 OG SER A 5 -1.727 -9.886 -5.960 1.00 0.00 O ATOM 0 H SER A 5 0.067 -8.080 -8.989 1.00 0.00 H new ATOM 0 HA SER A 5 -1.194 -7.213 -6.453 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.558 -8.879 -7.551 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.164 -9.868 -7.940 1.00 0.00 H new ATOM 0 HG SER A 5 -2.314 -10.660 -6.088 1.00 0.00 H new ATOM 48 N SER A 6 1.514 -9.026 -6.971 1.00 0.00 N ATOM 49 CA SER A 6 2.768 -9.461 -6.367 1.00 0.00 C ATOM 50 C SER A 6 3.794 -8.331 -6.371 1.00 0.00 C ATOM 51 O SER A 6 3.898 -7.576 -7.338 1.00 0.00 O ATOM 52 CB SER A 6 3.325 -10.674 -7.113 1.00 0.00 C ATOM 53 OG SER A 6 2.678 -11.866 -6.704 1.00 0.00 O ATOM 0 H SER A 6 1.413 -9.271 -7.956 1.00 0.00 H new ATOM 0 HA SER A 6 2.566 -9.741 -5.333 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.195 -10.536 -8.186 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.396 -10.757 -6.930 1.00 0.00 H new ATOM 0 HG SER A 6 3.051 -12.626 -7.197 1.00 0.00 H new ATOM 59 N GLY A 7 4.550 -8.222 -5.283 1.00 0.00 N ATOM 60 CA GLY A 7 5.558 -7.183 -5.181 1.00 0.00 C ATOM 61 C GLY A 7 4.977 -5.793 -5.350 1.00 0.00 C ATOM 62 O GLY A 7 3.784 -5.581 -5.136 1.00 0.00 O ATOM 0 H GLY A 7 4.482 -8.835 -4.470 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.050 -7.252 -4.211 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.324 -7.348 -5.939 1.00 0.00 H new ATOM 66 N GLY A 8 5.823 -4.842 -5.735 1.00 0.00 N ATOM 67 CA GLY A 8 5.369 -3.477 -5.924 1.00 0.00 C ATOM 68 C GLY A 8 6.199 -2.476 -5.144 1.00 0.00 C ATOM 69 O GLY A 8 6.756 -1.539 -5.718 1.00 0.00 O ATOM 0 H GLY A 8 6.815 -4.993 -5.919 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.408 -3.228 -6.985 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.326 -3.398 -5.616 1.00 0.00 H new ATOM 73 N LEU A 9 6.281 -2.672 -3.833 1.00 0.00 N ATOM 74 CA LEU A 9 7.049 -1.777 -2.973 1.00 0.00 C ATOM 75 C LEU A 9 8.215 -2.515 -2.324 1.00 0.00 C ATOM 76 O LEU A 9 8.108 -3.680 -1.939 1.00 0.00 O ATOM 77 CB LEU A 9 6.146 -1.177 -1.894 1.00 0.00 C ATOM 78 CG LEU A 9 4.785 -0.666 -2.366 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.930 -0.248 -1.180 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.958 0.493 -3.336 1.00 0.00 C ATOM 0 H LEU A 9 5.826 -3.442 -3.342 1.00 0.00 H new ATOM 0 HA LEU A 9 7.450 -0.973 -3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.982 -1.932 -1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.678 -0.351 -1.421 1.00 0.00 H new ATOM 0 HG LEU A 9 4.275 -1.477 -2.887 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.965 0.113 -1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.777 -1.104 -0.522 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.434 0.547 -0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.979 0.844 -3.662 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.489 1.306 -2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.531 0.160 -4.202 1.00 0.00 H new ATOM 92 N PRO A 10 9.357 -1.822 -2.196 1.00 0.00 N ATOM 93 CA PRO A 10 10.564 -2.390 -1.590 1.00 0.00 C ATOM 94 C PRO A 10 10.413 -2.607 -0.088 1.00 0.00 C ATOM 95 O PRO A 10 9.466 -2.132 0.540 1.00 0.00 O ATOM 96 CB PRO A 10 11.635 -1.333 -1.872 1.00 0.00 C ATOM 97 CG PRO A 10 10.877 -0.059 -2.020 1.00 0.00 C ATOM 98 CD PRO A 10 9.555 -0.430 -2.632 1.00 0.00 C ATOM 0 HA PRO A 10 10.799 -3.374 -1.997 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.356 -1.273 -1.057 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.195 -1.568 -2.777 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.737 0.426 -1.054 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.417 0.644 -2.654 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.753 0.219 -2.281 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.578 -0.349 -3.719 1.00 0.00 H new ATOM 106 N PRO A 11 11.367 -3.340 0.504 1.00 0.00 N ATOM 107 CA PRO A 11 11.362 -3.636 1.940 1.00 0.00 C ATOM 108 C PRO A 11 11.649 -2.400 2.787 1.00 0.00 C ATOM 109 O PRO A 11 12.780 -1.920 2.837 1.00 0.00 O ATOM 110 CB PRO A 11 12.486 -4.663 2.095 1.00 0.00 C ATOM 111 CG PRO A 11 13.400 -4.400 0.949 1.00 0.00 C ATOM 112 CD PRO A 11 12.525 -3.938 -0.182 1.00 0.00 C ATOM 0 HA PRO A 11 10.390 -3.994 2.279 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.002 -4.545 3.048 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.098 -5.681 2.067 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.139 -3.641 1.206 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.950 -5.300 0.674 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.036 -3.212 -0.815 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.227 -4.767 -0.824 1.00 0.00 H new ATOM 120 N GLY A 12 10.616 -1.890 3.452 1.00 0.00 N ATOM 121 CA GLY A 12 10.778 -0.715 4.287 1.00 0.00 C ATOM 122 C GLY A 12 9.540 0.159 4.306 1.00 0.00 C ATOM 123 O GLY A 12 9.343 0.948 5.229 1.00 0.00 O ATOM 0 H GLY A 12 9.670 -2.270 3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.015 -1.026 5.304 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.625 -0.131 3.927 1.00 0.00 H new ATOM 127 N TRP A 13 8.705 0.020 3.282 1.00 0.00 N ATOM 128 CA TRP A 13 7.480 0.805 3.184 1.00 0.00 C ATOM 129 C TRP A 13 6.427 0.297 4.163 1.00 0.00 C ATOM 130 O TRP A 13 6.531 -0.817 4.677 1.00 0.00 O ATOM 131 CB TRP A 13 6.932 0.757 1.757 1.00 0.00 C ATOM 132 CG TRP A 13 7.723 1.584 0.789 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.657 1.134 -0.100 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.650 3.003 0.615 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.170 2.188 -0.816 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.568 3.346 -0.398 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.898 4.018 1.214 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.753 4.660 -0.820 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.083 5.320 0.794 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.004 5.632 -0.217 1.00 0.00 C ATOM 0 H TRP A 13 8.854 -0.628 2.509 1.00 0.00 H new ATOM 0 HA TRP A 13 7.719 1.837 3.440 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.920 -0.278 1.415 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.899 1.104 1.760 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.949 0.101 -0.222 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.884 2.120 -1.542 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.185 3.788 1.992 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.463 4.903 -1.596 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.509 6.112 1.252 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.124 6.660 -0.525 1.00 0.00 H new ATOM 151 N ARG A 14 5.415 1.119 4.417 1.00 0.00 N ATOM 152 CA ARG A 14 4.343 0.752 5.336 1.00 0.00 C ATOM 153 C ARG A 14 3.055 1.492 4.991 1.00 0.00 C ATOM 154 O ARG A 14 3.030 2.721 4.921 1.00 0.00 O ATOM 155 CB ARG A 14 4.751 1.061 6.778 1.00 0.00 C ATOM 156 CG ARG A 14 5.679 0.020 7.384 1.00 0.00 C ATOM 157 CD ARG A 14 6.128 0.421 8.780 1.00 0.00 C ATOM 158 NE ARG A 14 7.004 -0.581 9.382 1.00 0.00 N ATOM 159 CZ ARG A 14 7.453 -0.510 10.631 1.00 0.00 C ATOM 160 NH1 ARG A 14 7.110 0.511 11.405 1.00 0.00 N ATOM 161 NH2 ARG A 14 8.247 -1.461 11.106 1.00 0.00 N ATOM 0 H ARG A 14 5.314 2.044 4.000 1.00 0.00 H new ATOM 0 HA ARG A 14 4.164 -0.319 5.238 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.241 2.034 6.808 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.854 1.137 7.392 1.00 0.00 H new ATOM 0 HG2 ARG A 14 5.169 -0.943 7.427 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.551 -0.109 6.743 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.650 1.377 8.732 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.254 0.566 9.414 1.00 0.00 H new ATOM 0 HE ARG A 14 7.287 -1.379 8.813 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.500 1.244 11.042 1.00 0.00 H new ATOM 0 HH12 ARG A 14 7.456 0.563 12.363 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.513 -2.247 10.513 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.591 -1.406 12.065 1.00 0.00 H new ATOM 175 N LYS A 15 1.984 0.734 4.777 1.00 0.00 N ATOM 176 CA LYS A 15 0.689 1.318 4.440 1.00 0.00 C ATOM 177 C LYS A 15 -0.099 1.655 5.701 1.00 0.00 C ATOM 178 O LYS A 15 -0.513 0.762 6.443 1.00 0.00 O ATOM 179 CB LYS A 15 -0.114 0.353 3.565 1.00 0.00 C ATOM 180 CG LYS A 15 -1.574 0.742 3.414 1.00 0.00 C ATOM 181 CD LYS A 15 -2.298 -0.175 2.442 1.00 0.00 C ATOM 182 CE LYS A 15 -3.553 0.481 1.885 1.00 0.00 C ATOM 183 NZ LYS A 15 -4.618 0.608 2.918 1.00 0.00 N ATOM 0 H LYS A 15 1.986 -0.285 4.831 1.00 0.00 H new ATOM 0 HA LYS A 15 0.865 2.240 3.886 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.344 0.304 2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.056 -0.647 3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.064 0.703 4.387 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.643 1.772 3.064 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.630 -0.438 1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.565 -1.104 2.947 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.305 1.469 1.496 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.928 -0.106 1.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.456 1.059 2.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.874 -0.336 3.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.269 1.190 3.706 1.00 0.00 H new ATOM 197 N ILE A 16 -0.307 2.946 5.937 1.00 0.00 N ATOM 198 CA ILE A 16 -1.048 3.399 7.106 1.00 0.00 C ATOM 199 C ILE A 16 -2.476 3.786 6.735 1.00 0.00 C ATOM 200 O ILE A 16 -2.748 4.187 5.603 1.00 0.00 O ATOM 201 CB ILE A 16 -0.360 4.602 7.778 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.160 4.441 7.730 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.838 4.751 9.215 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.678 3.331 8.618 1.00 0.00 C ATOM 0 H ILE A 16 0.028 3.697 5.333 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.070 2.566 7.808 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.627 5.506 7.231 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.464 4.245 6.702 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.626 5.380 8.027 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.343 5.605 9.676 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.917 4.908 9.225 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.597 3.847 9.774 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.763 3.274 8.534 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.405 3.536 9.653 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.240 2.382 8.308 1.00 0.00 H new ATOM 216 N HIS A 17 -3.385 3.664 7.697 1.00 0.00 N ATOM 217 CA HIS A 17 -4.786 4.003 7.473 1.00 0.00 C ATOM 218 C HIS A 17 -5.295 4.953 8.553 1.00 0.00 C ATOM 219 O HIS A 17 -5.492 4.554 9.701 1.00 0.00 O ATOM 220 CB HIS A 17 -5.642 2.736 7.447 1.00 0.00 C ATOM 221 CG HIS A 17 -6.893 2.874 6.634 1.00 0.00 C ATOM 222 ND1 HIS A 17 -7.056 2.283 5.399 1.00 0.00 N ATOM 223 CD2 HIS A 17 -8.043 3.540 6.886 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.253 2.581 4.926 1.00 0.00 C ATOM 225 NE2 HIS A 17 -8.872 3.342 5.810 1.00 0.00 N ATOM 0 H HIS A 17 -3.177 3.333 8.639 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.863 4.504 6.508 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.048 1.914 7.047 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -5.910 2.468 8.469 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -8.267 4.120 7.769 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.657 2.257 3.978 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -9.814 3.721 5.710 1.00 0.00 H new ATOM 233 N ASP A 18 -5.505 6.210 8.178 1.00 0.00 N ATOM 234 CA ASP A 18 -5.991 7.216 9.114 1.00 0.00 C ATOM 235 C ASP A 18 -7.321 7.798 8.645 1.00 0.00 C ATOM 236 O ASP A 18 -7.751 7.557 7.518 1.00 0.00 O ATOM 237 CB ASP A 18 -4.959 8.334 9.276 1.00 0.00 C ATOM 238 CG ASP A 18 -3.910 8.007 10.320 1.00 0.00 C ATOM 239 OD1 ASP A 18 -3.174 7.016 10.133 1.00 0.00 O ATOM 240 OD2 ASP A 18 -3.826 8.743 11.327 1.00 0.00 O ATOM 0 H ASP A 18 -5.346 6.556 7.232 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.147 6.733 10.079 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.470 8.515 8.319 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.468 9.257 9.553 1.00 0.00 H new ATOM 245 N ALA A 19 -7.966 8.565 9.518 1.00 0.00 N ATOM 246 CA ALA A 19 -9.247 9.181 9.192 1.00 0.00 C ATOM 247 C ALA A 19 -9.153 9.991 7.903 1.00 0.00 C ATOM 248 O ALA A 19 -10.093 10.021 7.110 1.00 0.00 O ATOM 249 CB ALA A 19 -9.713 10.064 10.341 1.00 0.00 C ATOM 0 H ALA A 19 -7.623 8.775 10.455 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.978 8.387 9.038 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.670 10.518 10.086 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.827 9.460 11.241 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.976 10.847 10.520 1.00 0.00 H new ATOM 255 N ALA A 20 -8.015 10.647 7.702 1.00 0.00 N ATOM 256 CA ALA A 20 -7.800 11.456 6.509 1.00 0.00 C ATOM 257 C ALA A 20 -7.806 10.593 5.252 1.00 0.00 C ATOM 258 O ALA A 20 -8.432 10.941 4.252 1.00 0.00 O ATOM 259 CB ALA A 20 -6.489 12.221 6.620 1.00 0.00 C ATOM 0 H ALA A 20 -7.228 10.634 8.350 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.620 12.170 6.431 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.341 12.821 5.722 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.522 12.874 7.492 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.664 11.516 6.725 1.00 0.00 H new ATOM 265 N GLY A 21 -7.104 9.465 5.311 1.00 0.00 N ATOM 266 CA GLY A 21 -7.041 8.571 4.170 1.00 0.00 C ATOM 267 C GLY A 21 -5.970 7.510 4.323 1.00 0.00 C ATOM 268 O GLY A 21 -5.753 6.986 5.417 1.00 0.00 O ATOM 0 H GLY A 21 -6.578 9.155 6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.009 8.089 4.036 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.847 9.151 3.268 1.00 0.00 H new ATOM 272 N THR A 22 -5.295 7.189 3.223 1.00 0.00 N ATOM 273 CA THR A 22 -4.241 6.183 3.239 1.00 0.00 C ATOM 274 C THR A 22 -3.001 6.674 2.501 1.00 0.00 C ATOM 275 O THR A 22 -3.089 7.158 1.372 1.00 0.00 O ATOM 276 CB THR A 22 -4.716 4.863 2.600 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.780 4.300 3.376 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.571 3.867 2.503 1.00 0.00 C ATOM 0 H THR A 22 -5.460 7.612 2.310 1.00 0.00 H new ATOM 0 HA THR A 22 -3.990 6.003 4.285 1.00 0.00 H new ATOM 0 HB THR A 22 -5.075 5.079 1.594 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.184 3.554 2.885 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.930 2.943 2.049 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.774 4.287 1.889 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.187 3.656 3.501 1.00 0.00 H new ATOM 286 N TYR A 23 -1.846 6.544 3.143 1.00 0.00 N ATOM 287 CA TYR A 23 -0.587 6.975 2.548 1.00 0.00 C ATOM 288 C TYR A 23 0.490 5.908 2.718 1.00 0.00 C ATOM 289 O TYR A 23 0.276 4.893 3.381 1.00 0.00 O ATOM 290 CB TYR A 23 -0.123 8.289 3.181 1.00 0.00 C ATOM 291 CG TYR A 23 0.087 8.199 4.675 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.272 7.698 5.200 1.00 0.00 C ATOM 293 CD2 TYR A 23 -0.898 8.616 5.563 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.470 7.614 6.565 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.708 8.537 6.928 1.00 0.00 C ATOM 296 CZ TYR A 23 0.477 8.036 7.425 1.00 0.00 C ATOM 297 OH TYR A 23 0.669 7.954 8.785 1.00 0.00 O ATOM 0 H TYR A 23 -1.755 6.143 4.077 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.753 7.131 1.482 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.809 8.601 2.710 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.861 9.064 2.972 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.052 7.368 4.529 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.828 9.008 5.178 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.396 7.220 6.956 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.484 8.866 7.604 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.125 8.293 9.249 1.00 0.00 H new ATOM 307 N TYR A 24 1.650 6.147 2.115 1.00 0.00 N ATOM 308 CA TYR A 24 2.761 5.206 2.197 1.00 0.00 C ATOM 309 C TYR A 24 3.978 5.856 2.849 1.00 0.00 C ATOM 310 O TYR A 24 4.420 6.928 2.434 1.00 0.00 O ATOM 311 CB TYR A 24 3.128 4.696 0.803 1.00 0.00 C ATOM 312 CG TYR A 24 2.078 3.796 0.192 1.00 0.00 C ATOM 313 CD1 TYR A 24 0.941 4.327 -0.404 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.224 2.413 0.210 1.00 0.00 C ATOM 315 CE1 TYR A 24 -0.022 3.508 -0.962 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.268 1.587 -0.348 1.00 0.00 C ATOM 317 CZ TYR A 24 0.147 2.139 -0.932 1.00 0.00 C ATOM 318 OH TYR A 24 -0.809 1.319 -1.488 1.00 0.00 O ATOM 0 H TYR A 24 1.845 6.983 1.565 1.00 0.00 H new ATOM 0 HA TYR A 24 2.446 4.364 2.814 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.291 5.549 0.144 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.071 4.153 0.861 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.807 5.398 -0.432 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.100 1.978 0.668 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.902 3.937 -1.419 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.397 0.515 -0.327 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.538 0.383 -1.384 1.00 0.00 H new ATOM 328 N TRP A 25 4.514 5.201 3.871 1.00 0.00 N ATOM 329 CA TRP A 25 5.680 5.713 4.581 1.00 0.00 C ATOM 330 C TRP A 25 6.864 4.763 4.440 1.00 0.00 C ATOM 331 O TRP A 25 6.774 3.587 4.794 1.00 0.00 O ATOM 332 CB TRP A 25 5.351 5.923 6.060 1.00 0.00 C ATOM 333 CG TRP A 25 6.541 5.775 6.960 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.744 6.407 6.836 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.640 4.942 8.120 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.587 6.017 7.849 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.933 5.119 8.651 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.762 4.065 8.763 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.366 4.451 9.792 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.195 3.402 9.896 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.487 3.598 10.402 1.00 0.00 C ATOM 0 H TRP A 25 4.160 4.313 4.227 1.00 0.00 H new ATOM 0 HA TRP A 25 5.953 6.671 4.138 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.926 6.918 6.193 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.586 5.207 6.360 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.997 7.110 6.056 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.544 6.343 7.982 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.764 3.908 8.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.362 4.601 10.183 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.526 2.721 10.400 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.795 3.066 11.290 1.00 0.00 H new ATOM 352 N HIS A 26 7.974 5.280 3.922 1.00 0.00 N ATOM 353 CA HIS A 26 9.177 4.476 3.736 1.00 0.00 C ATOM 354 C HIS A 26 10.090 4.575 4.954 1.00 0.00 C ATOM 355 O HIS A 26 10.468 5.668 5.373 1.00 0.00 O ATOM 356 CB HIS A 26 9.928 4.927 2.484 1.00 0.00 C ATOM 357 CG HIS A 26 10.689 3.826 1.812 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.537 4.038 0.745 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.726 2.496 2.060 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.063 2.887 0.368 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.587 1.934 1.150 1.00 0.00 N ATOM 0 H HIS A 26 8.065 6.251 3.624 1.00 0.00 H new ATOM 0 HA HIS A 26 8.874 3.436 3.614 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.216 5.350 1.776 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.621 5.724 2.753 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.179 1.973 2.831 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.764 2.748 -0.442 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.821 0.943 1.088 1.00 0.00 H new ATOM 369 N VAL A 27 10.440 3.423 5.520 1.00 0.00 N ATOM 370 CA VAL A 27 11.309 3.379 6.690 1.00 0.00 C ATOM 371 C VAL A 27 12.713 3.864 6.350 1.00 0.00 C ATOM 372 O VAL A 27 13.256 4.769 6.984 1.00 0.00 O ATOM 373 CB VAL A 27 11.394 1.956 7.272 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.731 1.743 7.967 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.241 1.703 8.231 1.00 0.00 C ATOM 0 H VAL A 27 10.135 2.509 5.187 1.00 0.00 H new ATOM 0 HA VAL A 27 10.871 4.042 7.436 1.00 0.00 H new ATOM 0 HB VAL A 27 11.319 1.242 6.452 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.773 0.732 8.372 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.540 1.881 7.250 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.839 2.464 8.778 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.317 0.693 8.633 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.283 2.423 9.049 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.295 1.812 7.700 1.00 0.00 H new ATOM 385 N PRO A 28 13.319 3.247 5.324 1.00 0.00 N ATOM 386 CA PRO A 28 14.670 3.599 4.875 1.00 0.00 C ATOM 387 C PRO A 28 14.720 4.970 4.208 1.00 0.00 C ATOM 388 O PRO A 28 15.545 5.813 4.562 1.00 0.00 O ATOM 389 CB PRO A 28 15.004 2.500 3.864 1.00 0.00 C ATOM 390 CG PRO A 28 13.683 2.028 3.366 1.00 0.00 C ATOM 391 CD PRO A 28 12.733 2.159 4.524 1.00 0.00 C ATOM 0 HA PRO A 28 15.373 3.661 5.706 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.619 2.884 3.050 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.563 1.689 4.331 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.349 2.626 2.518 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.741 0.995 3.024 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.724 2.404 4.191 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.664 1.233 5.094 1.00 0.00 H new ATOM 399 N SER A 29 13.832 5.186 3.243 1.00 0.00 N ATOM 400 CA SER A 29 13.778 6.454 2.524 1.00 0.00 C ATOM 401 C SER A 29 13.086 7.524 3.363 1.00 0.00 C ATOM 402 O SER A 29 12.939 8.667 2.932 1.00 0.00 O ATOM 403 CB SER A 29 13.044 6.279 1.193 1.00 0.00 C ATOM 404 OG SER A 29 13.275 7.383 0.335 1.00 0.00 O ATOM 0 H SER A 29 13.140 4.500 2.941 1.00 0.00 H new ATOM 0 HA SER A 29 14.800 6.776 2.327 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.377 5.361 0.708 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.975 6.173 1.375 1.00 0.00 H new ATOM 0 HG SER A 29 13.267 8.211 0.858 1.00 0.00 H new ATOM 410 N GLY A 30 12.663 7.144 4.565 1.00 0.00 N ATOM 411 CA GLY A 30 11.991 8.082 5.445 1.00 0.00 C ATOM 412 C GLY A 30 11.152 9.090 4.687 1.00 0.00 C ATOM 413 O GLY A 30 11.082 10.259 5.066 1.00 0.00 O ATOM 0 H GLY A 30 12.774 6.204 4.945 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.354 7.532 6.138 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.734 8.609 6.044 1.00 0.00 H new ATOM 417 N SER A 31 10.515 8.638 3.612 1.00 0.00 N ATOM 418 CA SER A 31 9.681 9.511 2.795 1.00 0.00 C ATOM 419 C SER A 31 8.225 9.054 2.823 1.00 0.00 C ATOM 420 O SER A 31 7.939 7.860 2.918 1.00 0.00 O ATOM 421 CB SER A 31 10.191 9.537 1.353 1.00 0.00 C ATOM 422 OG SER A 31 9.708 10.675 0.661 1.00 0.00 O ATOM 0 H SER A 31 10.560 7.672 3.287 1.00 0.00 H new ATOM 0 HA SER A 31 9.736 10.517 3.210 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.281 9.541 1.350 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.874 8.631 0.836 1.00 0.00 H new ATOM 0 HG SER A 31 10.050 10.669 -0.257 1.00 0.00 H new ATOM 428 N THR A 32 7.308 10.012 2.738 1.00 0.00 N ATOM 429 CA THR A 32 5.882 9.710 2.754 1.00 0.00 C ATOM 430 C THR A 32 5.187 10.272 1.519 1.00 0.00 C ATOM 431 O THR A 32 5.085 11.486 1.352 1.00 0.00 O ATOM 432 CB THR A 32 5.202 10.277 4.015 1.00 0.00 C ATOM 433 OG1 THR A 32 5.284 11.706 4.015 1.00 0.00 O ATOM 434 CG2 THR A 32 5.854 9.727 5.275 1.00 0.00 C ATOM 0 H THR A 32 7.528 11.005 2.657 1.00 0.00 H new ATOM 0 HA THR A 32 5.789 8.624 2.757 1.00 0.00 H new ATOM 0 HB THR A 32 4.155 9.973 4.004 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.304 12.032 3.091 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.357 10.141 6.152 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.765 8.641 5.287 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.908 10.004 5.290 1.00 0.00 H new ATOM 442 N GLN A 33 4.709 9.379 0.658 1.00 0.00 N ATOM 443 CA GLN A 33 4.023 9.787 -0.562 1.00 0.00 C ATOM 444 C GLN A 33 2.538 9.445 -0.491 1.00 0.00 C ATOM 445 O GLN A 33 2.098 8.729 0.407 1.00 0.00 O ATOM 446 CB GLN A 33 4.656 9.111 -1.779 1.00 0.00 C ATOM 447 CG GLN A 33 5.996 9.707 -2.178 1.00 0.00 C ATOM 448 CD GLN A 33 6.634 8.981 -3.345 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.845 8.753 -3.364 1.00 0.00 O ATOM 450 NE2 GLN A 33 5.822 8.612 -4.329 1.00 0.00 N ATOM 0 H GLN A 33 4.784 8.369 0.783 1.00 0.00 H new ATOM 0 HA GLN A 33 4.125 10.868 -0.662 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.788 8.050 -1.567 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.970 9.184 -2.623 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.859 10.756 -2.439 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.672 9.677 -1.323 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.825 8.821 -4.273 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.195 8.120 -5.141 1.00 0.00 H new ATOM 459 N TRP A 34 1.771 9.965 -1.443 1.00 0.00 N ATOM 460 CA TRP A 34 0.335 9.715 -1.488 1.00 0.00 C ATOM 461 C TRP A 34 0.009 8.581 -2.454 1.00 0.00 C ATOM 462 O TRP A 34 -1.075 8.002 -2.402 1.00 0.00 O ATOM 463 CB TRP A 34 -0.411 10.985 -1.903 1.00 0.00 C ATOM 464 CG TRP A 34 -0.356 12.070 -0.872 1.00 0.00 C ATOM 465 CD1 TRP A 34 0.150 13.328 -1.032 1.00 0.00 C ATOM 466 CD2 TRP A 34 -0.823 11.992 0.480 1.00 0.00 C ATOM 467 NE1 TRP A 34 0.027 14.037 0.139 1.00 0.00 N ATOM 468 CE2 TRP A 34 -0.568 13.240 1.081 1.00 0.00 C ATOM 469 CE3 TRP A 34 -1.433 10.991 1.239 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -0.902 13.509 2.406 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -1.764 11.260 2.555 1.00 0.00 C ATOM 472 CH2 TRP A 34 -1.499 12.511 3.126 1.00 0.00 C ATOM 0 H TRP A 34 2.119 10.562 -2.193 1.00 0.00 H new ATOM 0 HA TRP A 34 0.011 9.421 -0.490 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.012 11.358 -2.836 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.453 10.736 -2.103 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.583 13.710 -1.945 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.330 15.000 0.283 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.643 10.024 0.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.697 14.472 2.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.234 10.493 3.152 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.771 12.691 4.155 1.00 0.00 H new ATOM 483 N GLN A 35 0.955 8.269 -3.334 1.00 0.00 N ATOM 484 CA GLN A 35 0.768 7.204 -4.311 1.00 0.00 C ATOM 485 C GLN A 35 1.769 6.075 -4.086 1.00 0.00 C ATOM 486 O GLN A 35 2.887 6.307 -3.630 1.00 0.00 O ATOM 487 CB GLN A 35 0.912 7.753 -5.731 1.00 0.00 C ATOM 488 CG GLN A 35 1.403 6.724 -6.736 1.00 0.00 C ATOM 489 CD GLN A 35 0.937 7.018 -8.148 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.576 7.772 -8.881 1.00 0.00 O ATOM 491 NE2 GLN A 35 -0.185 6.422 -8.538 1.00 0.00 N ATOM 0 H GLN A 35 1.859 8.739 -3.390 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.238 6.804 -4.184 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.052 8.139 -6.061 1.00 0.00 H new ATOM 0 HB3 GLN A 35 1.605 8.594 -5.717 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.492 6.694 -6.716 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.051 5.736 -6.440 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.683 5.804 -7.898 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.548 6.582 -9.478 1.00 0.00 H new ATOM 500 N ARG A 36 1.358 4.853 -4.409 1.00 0.00 N ATOM 501 CA ARG A 36 2.217 3.688 -4.240 1.00 0.00 C ATOM 502 C ARG A 36 3.617 3.963 -4.782 1.00 0.00 C ATOM 503 O ARG A 36 3.826 4.104 -5.987 1.00 0.00 O ATOM 504 CB ARG A 36 1.614 2.475 -4.948 1.00 0.00 C ATOM 505 CG ARG A 36 0.695 1.648 -4.064 1.00 0.00 C ATOM 506 CD ARG A 36 -0.132 0.668 -4.882 1.00 0.00 C ATOM 507 NE ARG A 36 -0.941 1.344 -5.893 1.00 0.00 N ATOM 508 CZ ARG A 36 -1.860 0.730 -6.630 1.00 0.00 C ATOM 509 NH1 ARG A 36 -2.085 -0.567 -6.470 1.00 0.00 N ATOM 510 NH2 ARG A 36 -2.555 1.413 -7.529 1.00 0.00 N ATOM 0 H ARG A 36 0.435 4.644 -4.789 1.00 0.00 H new ATOM 0 HA ARG A 36 2.293 3.476 -3.174 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.056 2.815 -5.821 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.421 1.840 -5.313 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.288 1.102 -3.331 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.031 2.310 -3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.531 -0.048 -5.368 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.783 0.100 -4.217 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.792 2.342 -6.041 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.552 -1.096 -5.780 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.791 -1.036 -7.037 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.384 2.411 -7.655 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.260 0.941 -8.094 1.00 0.00 H new ATOM 524 N PRO A 37 4.600 4.042 -3.872 1.00 0.00 N ATOM 525 CA PRO A 37 5.996 4.300 -4.236 1.00 0.00 C ATOM 526 C PRO A 37 6.633 3.122 -4.965 1.00 0.00 C ATOM 527 O PRO A 37 5.979 2.111 -5.223 1.00 0.00 O ATOM 528 CB PRO A 37 6.679 4.524 -2.883 1.00 0.00 C ATOM 529 CG PRO A 37 5.832 3.785 -1.905 1.00 0.00 C ATOM 530 CD PRO A 37 4.423 3.884 -2.418 1.00 0.00 C ATOM 0 HA PRO A 37 6.089 5.142 -4.922 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.701 4.145 -2.888 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.734 5.585 -2.638 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.146 2.744 -1.825 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.916 4.220 -0.909 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.844 2.992 -2.178 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.895 4.733 -1.983 1.00 0.00 H new ATOM 538 N THR A 38 7.913 3.258 -5.295 1.00 0.00 N ATOM 539 CA THR A 38 8.639 2.206 -5.995 1.00 0.00 C ATOM 540 C THR A 38 10.055 2.059 -5.452 1.00 0.00 C ATOM 541 O THR A 38 10.462 2.789 -4.549 1.00 0.00 O ATOM 542 CB THR A 38 8.708 2.483 -7.509 1.00 0.00 C ATOM 543 OG1 THR A 38 9.398 3.714 -7.750 1.00 0.00 O ATOM 544 CG2 THR A 38 7.313 2.551 -8.111 1.00 0.00 C ATOM 0 H THR A 38 8.469 4.088 -5.088 1.00 0.00 H new ATOM 0 HA THR A 38 8.091 1.279 -5.827 1.00 0.00 H new ATOM 0 HB THR A 38 9.250 1.664 -7.982 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.439 3.882 -8.715 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.387 2.747 -9.181 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.801 1.602 -7.951 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.749 3.352 -7.633 1.00 0.00 H new ATOM 552 N TRP A 39 10.801 1.111 -6.007 1.00 0.00 N ATOM 553 CA TRP A 39 12.174 0.869 -5.578 1.00 0.00 C ATOM 554 C TRP A 39 13.017 2.132 -5.712 1.00 0.00 C ATOM 555 O TRP A 39 14.175 2.166 -5.295 1.00 0.00 O ATOM 556 CB TRP A 39 12.794 -0.263 -6.398 1.00 0.00 C ATOM 557 CG TRP A 39 11.993 -1.529 -6.365 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.858 -1.799 -7.074 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.266 -2.696 -5.581 1.00 0.00 C ATOM 560 NE1 TRP A 39 10.408 -3.063 -6.778 1.00 0.00 N ATOM 561 CE2 TRP A 39 11.255 -3.634 -5.865 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.266 -3.039 -4.667 1.00 0.00 C ATOM 563 CZ2 TRP A 39 11.217 -4.891 -5.266 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.227 -4.286 -4.074 1.00 0.00 C ATOM 565 CH2 TRP A 39 12.209 -5.200 -4.376 1.00 0.00 C ATOM 0 H TRP A 39 10.479 0.497 -6.755 1.00 0.00 H new ATOM 0 HA TRP A 39 12.154 0.578 -4.528 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.901 0.064 -7.432 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.797 -0.466 -6.023 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.384 -1.119 -7.766 1.00 0.00 H new ATOM 0 HE1 TRP A 39 9.578 -3.505 -7.174 1.00 0.00 H new ATOM 0 HE3 TRP A 39 14.055 -2.341 -4.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 10.432 -5.597 -5.496 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 13.994 -4.561 -3.366 1.00 0.00 H new ATOM 0 HH2 TRP A 39 12.207 -6.168 -3.897 1.00 0.00 H new TER 576 TRP A 39