USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 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= -1.15 K(o=-1.2,f=-2.7!) USER MOD Set 1.2: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 15 LYS NZ :NH3+ 153:sc= 0.695 (180deg=-0.00254) USER MOD Set 2.2: A 24 TYR OH : rot 180:sc= 0.301 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 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -11.6! C(o=-12!,f=-14!) USER MOD Single : A 29 SER OG : rot -35:sc= 0.197 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 40:sc= 0.502 USER MOD Single : A 33 GLN : amide:sc= -0.606 K(o=-0.61,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.057 K(o=-0.057,f=-1.9!) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.072 1.799 -12.934 1.00 0.00 N ATOM 2 CA GLY A 1 1.633 1.118 -14.086 1.00 0.00 C ATOM 3 C GLY A 1 0.567 0.610 -15.036 1.00 0.00 C ATOM 4 O GLY A 1 0.287 -0.587 -15.085 1.00 0.00 O ATOM 0 H1 GLY A 1 1.841 2.127 -12.316 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.512 2.615 -13.252 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.460 1.143 -12.407 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.296 1.799 -14.620 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.243 0.280 -13.747 1.00 0.00 H new ATOM 8 N SER A 2 -0.032 1.525 -15.793 1.00 0.00 N ATOM 9 CA SER A 2 -1.078 1.165 -16.743 1.00 0.00 C ATOM 10 C SER A 2 -0.573 0.125 -17.739 1.00 0.00 C ATOM 11 O SER A 2 -1.136 -0.964 -17.855 1.00 0.00 O ATOM 12 CB SER A 2 -1.568 2.407 -17.490 1.00 0.00 C ATOM 13 OG SER A 2 -2.890 2.227 -17.967 1.00 0.00 O ATOM 0 H SER A 2 0.189 2.520 -15.766 1.00 0.00 H new ATOM 0 HA SER A 2 -1.909 0.734 -16.184 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.532 3.272 -16.827 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.902 2.618 -18.326 1.00 0.00 H new ATOM 0 HG SER A 2 -3.180 3.035 -18.439 1.00 0.00 H new ATOM 19 N SER A 3 0.492 0.470 -18.455 1.00 0.00 N ATOM 20 CA SER A 3 1.072 -0.432 -19.445 1.00 0.00 C ATOM 21 C SER A 3 1.506 -1.743 -18.797 1.00 0.00 C ATOM 22 O SER A 3 1.150 -2.825 -19.261 1.00 0.00 O ATOM 23 CB SER A 3 2.268 0.231 -20.130 1.00 0.00 C ATOM 24 OG SER A 3 3.182 0.744 -19.178 1.00 0.00 O ATOM 0 H SER A 3 0.971 1.366 -18.369 1.00 0.00 H new ATOM 0 HA SER A 3 0.309 -0.651 -20.192 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.773 -0.494 -20.769 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.920 1.037 -20.776 1.00 0.00 H new ATOM 0 HG SER A 3 3.938 1.161 -19.642 1.00 0.00 H new ATOM 30 N GLY A 4 2.278 -1.637 -17.719 1.00 0.00 N ATOM 31 CA GLY A 4 2.747 -2.821 -17.025 1.00 0.00 C ATOM 32 C GLY A 4 2.320 -2.848 -15.572 1.00 0.00 C ATOM 33 O GLY A 4 2.729 -1.999 -14.780 1.00 0.00 O ATOM 0 H GLY A 4 2.586 -0.753 -17.315 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.366 -3.709 -17.529 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.835 -2.865 -17.082 1.00 0.00 H new ATOM 37 N SER A 5 1.492 -3.826 -15.218 1.00 0.00 N ATOM 38 CA SER A 5 1.002 -3.958 -13.851 1.00 0.00 C ATOM 39 C SER A 5 2.131 -4.359 -12.906 1.00 0.00 C ATOM 40 O SER A 5 2.318 -3.752 -11.852 1.00 0.00 O ATOM 41 CB SER A 5 -0.124 -4.992 -13.787 1.00 0.00 C ATOM 42 OG SER A 5 -0.579 -5.168 -12.457 1.00 0.00 O ATOM 0 H SER A 5 1.146 -4.539 -15.860 1.00 0.00 H new ATOM 0 HA SER A 5 0.614 -2.990 -13.535 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.952 -4.672 -14.419 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.229 -5.944 -14.183 1.00 0.00 H new ATOM 0 HG SER A 5 -1.299 -5.832 -12.443 1.00 0.00 H new ATOM 48 N SER A 6 2.881 -5.386 -13.293 1.00 0.00 N ATOM 49 CA SER A 6 3.990 -5.871 -12.481 1.00 0.00 C ATOM 50 C SER A 6 4.691 -4.717 -11.771 1.00 0.00 C ATOM 51 O SER A 6 5.184 -3.789 -12.411 1.00 0.00 O ATOM 52 CB SER A 6 4.992 -6.634 -13.350 1.00 0.00 C ATOM 53 OG SER A 6 4.563 -7.966 -13.574 1.00 0.00 O ATOM 0 H SER A 6 2.740 -5.898 -14.164 1.00 0.00 H new ATOM 0 HA SER A 6 3.586 -6.546 -11.727 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.113 -6.122 -14.305 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.968 -6.640 -12.865 1.00 0.00 H new ATOM 0 HG SER A 6 5.220 -8.431 -14.133 1.00 0.00 H new ATOM 59 N GLY A 7 4.729 -4.781 -10.443 1.00 0.00 N ATOM 60 CA GLY A 7 5.371 -3.735 -9.668 1.00 0.00 C ATOM 61 C GLY A 7 4.919 -3.727 -8.221 1.00 0.00 C ATOM 62 O GLY A 7 3.722 -3.698 -7.937 1.00 0.00 O ATOM 0 H GLY A 7 4.327 -5.538 -9.891 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.452 -3.869 -9.707 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.153 -2.767 -10.119 1.00 0.00 H new ATOM 66 N GLY A 8 5.880 -3.753 -7.302 1.00 0.00 N ATOM 67 CA GLY A 8 5.555 -3.750 -5.888 1.00 0.00 C ATOM 68 C GLY A 8 6.347 -2.716 -5.113 1.00 0.00 C ATOM 69 O GLY A 8 6.906 -1.786 -5.697 1.00 0.00 O ATOM 0 H GLY A 8 6.878 -3.776 -7.512 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.490 -3.555 -5.764 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.749 -4.739 -5.472 1.00 0.00 H new ATOM 73 N LEU A 9 6.397 -2.877 -3.795 1.00 0.00 N ATOM 74 CA LEU A 9 7.127 -1.950 -2.938 1.00 0.00 C ATOM 75 C LEU A 9 8.310 -2.642 -2.270 1.00 0.00 C ATOM 76 O LEU A 9 8.242 -3.808 -1.883 1.00 0.00 O ATOM 77 CB LEU A 9 6.195 -1.367 -1.874 1.00 0.00 C ATOM 78 CG LEU A 9 4.822 -0.904 -2.364 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.957 -0.469 -1.192 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.969 0.228 -3.370 1.00 0.00 C ATOM 0 H LEU A 9 5.940 -3.641 -3.297 1.00 0.00 H new ATOM 0 HA LEU A 9 7.508 -1.141 -3.561 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.047 -2.118 -1.098 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.696 -0.520 -1.406 1.00 0.00 H new ATOM 0 HG LEU A 9 4.332 -1.742 -2.860 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.984 -0.143 -1.559 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.824 -1.307 -0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.442 0.355 -0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.982 0.545 -3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.479 1.069 -2.900 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.551 -0.118 -4.224 1.00 0.00 H new ATOM 92 N PRO A 10 9.424 -1.907 -2.130 1.00 0.00 N ATOM 93 CA PRO A 10 10.644 -2.429 -1.507 1.00 0.00 C ATOM 94 C PRO A 10 10.480 -2.645 -0.006 1.00 0.00 C ATOM 95 O PRO A 10 9.528 -2.172 0.614 1.00 0.00 O ATOM 96 CB PRO A 10 11.678 -1.334 -1.779 1.00 0.00 C ATOM 97 CG PRO A 10 10.877 -0.088 -1.941 1.00 0.00 C ATOM 98 CD PRO A 10 9.578 -0.509 -2.569 1.00 0.00 C ATOM 0 HA PRO A 10 10.921 -3.404 -1.907 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.386 -1.245 -0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.258 -1.551 -2.676 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.707 0.394 -0.978 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.399 0.632 -2.571 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.748 0.112 -2.231 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.613 -0.431 -3.656 1.00 0.00 H new ATOM 106 N PRO A 11 11.431 -3.379 0.594 1.00 0.00 N ATOM 107 CA PRO A 11 11.413 -3.674 2.030 1.00 0.00 C ATOM 108 C PRO A 11 11.692 -2.438 2.879 1.00 0.00 C ATOM 109 O PRO A 11 12.811 -1.927 2.899 1.00 0.00 O ATOM 110 CB PRO A 11 12.537 -4.701 2.193 1.00 0.00 C ATOM 111 CG PRO A 11 13.461 -4.436 1.056 1.00 0.00 C ATOM 112 CD PRO A 11 12.594 -3.975 -0.083 1.00 0.00 C ATOM 0 HA PRO A 11 10.438 -4.032 2.362 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.044 -4.584 3.151 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.150 -5.720 2.160 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.196 -3.676 1.320 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.015 -5.335 0.786 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.109 -3.249 -0.712 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.303 -4.804 -0.727 1.00 0.00 H new ATOM 120 N GLY A 12 10.667 -1.963 3.579 1.00 0.00 N ATOM 121 CA GLY A 12 10.823 -0.791 4.421 1.00 0.00 C ATOM 122 C GLY A 12 9.593 0.094 4.417 1.00 0.00 C ATOM 123 O GLY A 12 9.411 0.919 5.311 1.00 0.00 O ATOM 0 H GLY A 12 9.731 -2.369 3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.036 -1.107 5.442 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.683 -0.214 4.080 1.00 0.00 H new ATOM 127 N TRP A 13 8.747 -0.077 3.407 1.00 0.00 N ATOM 128 CA TRP A 13 7.528 0.715 3.289 1.00 0.00 C ATOM 129 C TRP A 13 6.478 0.250 4.293 1.00 0.00 C ATOM 130 O TRP A 13 6.585 -0.839 4.857 1.00 0.00 O ATOM 131 CB TRP A 13 6.970 0.621 1.868 1.00 0.00 C ATOM 132 CG TRP A 13 7.722 1.460 0.879 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.624 1.021 -0.048 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.637 2.880 0.719 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.106 2.083 -0.774 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.516 3.235 -0.323 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.904 3.886 1.355 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.680 4.552 -0.742 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.069 5.193 0.938 1.00 0.00 C ATOM 140 CH2 TRP A 13 7.950 5.518 -0.102 1.00 0.00 C ATOM 0 H TRP A 13 8.883 -0.757 2.659 1.00 0.00 H new ATOM 0 HA TRP A 13 7.776 1.754 3.506 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.994 -0.419 1.544 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.924 0.929 1.875 1.00 0.00 H new ATOM 0 HD1 TRP A 13 8.915 -0.009 -0.189 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.792 2.024 -1.527 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.222 3.646 2.157 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.359 4.803 -1.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.508 5.979 1.423 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.055 6.549 -0.405 1.00 0.00 H new ATOM 151 N ARG A 14 5.464 1.081 4.510 1.00 0.00 N ATOM 152 CA ARG A 14 4.395 0.755 5.446 1.00 0.00 C ATOM 153 C ARG A 14 3.103 1.473 5.068 1.00 0.00 C ATOM 154 O ARG A 14 3.064 2.701 4.982 1.00 0.00 O ATOM 155 CB ARG A 14 4.803 1.134 6.871 1.00 0.00 C ATOM 156 CG ARG A 14 5.549 0.030 7.604 1.00 0.00 C ATOM 157 CD ARG A 14 6.093 0.517 8.938 1.00 0.00 C ATOM 158 NE ARG A 14 5.107 0.398 10.008 1.00 0.00 N ATOM 159 CZ ARG A 14 4.860 -0.733 10.658 1.00 0.00 C ATOM 160 NH1 ARG A 14 5.524 -1.838 10.348 1.00 0.00 N ATOM 161 NH2 ARG A 14 3.947 -0.762 11.621 1.00 0.00 N ATOM 0 H ARG A 14 5.360 1.985 4.050 1.00 0.00 H new ATOM 0 HA ARG A 14 4.220 -0.320 5.399 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.431 2.024 6.836 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.910 1.396 7.438 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.881 -0.815 7.769 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.370 -0.329 6.984 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.982 -0.058 9.199 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.403 1.558 8.845 1.00 0.00 H new ATOM 0 HE ARG A 14 4.579 1.230 10.271 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.226 -1.820 9.609 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.332 -2.706 10.849 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.434 0.086 11.863 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.759 -1.632 12.119 1.00 0.00 H new ATOM 175 N LYS A 15 2.047 0.699 4.842 1.00 0.00 N ATOM 176 CA LYS A 15 0.752 1.260 4.474 1.00 0.00 C ATOM 177 C LYS A 15 -0.066 1.601 5.716 1.00 0.00 C ATOM 178 O LYS A 15 -0.472 0.714 6.466 1.00 0.00 O ATOM 179 CB LYS A 15 -0.022 0.274 3.596 1.00 0.00 C ATOM 180 CG LYS A 15 -1.481 0.649 3.401 1.00 0.00 C ATOM 181 CD LYS A 15 -2.153 -0.243 2.372 1.00 0.00 C ATOM 182 CE LYS A 15 -3.290 0.479 1.665 1.00 0.00 C ATOM 183 NZ LYS A 15 -2.809 1.248 0.483 1.00 0.00 N ATOM 0 H LYS A 15 2.062 -0.319 4.907 1.00 0.00 H new ATOM 0 HA LYS A 15 0.927 2.178 3.913 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.462 0.211 2.621 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.033 -0.718 4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.008 0.570 4.352 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.551 1.689 3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.417 -0.572 1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.537 -1.138 2.861 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.038 -0.247 1.346 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.780 1.156 2.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.579 1.337 -0.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.505 2.195 0.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.007 0.749 0.047 1.00 0.00 H new ATOM 197 N ILE A 16 -0.305 2.891 5.924 1.00 0.00 N ATOM 198 CA ILE A 16 -1.077 3.349 7.074 1.00 0.00 C ATOM 199 C ILE A 16 -2.501 3.711 6.669 1.00 0.00 C ATOM 200 O ILE A 16 -2.762 4.062 5.518 1.00 0.00 O ATOM 201 CB ILE A 16 -0.419 4.570 7.743 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.102 4.505 7.591 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.808 4.641 9.212 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.741 3.387 8.385 1.00 0.00 C ATOM 0 H ILE A 16 0.024 3.638 5.312 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.102 2.525 7.787 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.775 5.474 7.248 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.349 4.378 6.537 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.532 5.456 7.907 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.336 5.509 9.672 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.891 4.729 9.298 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.476 3.736 9.720 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.820 3.401 8.230 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.525 3.524 9.445 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.339 2.430 8.053 1.00 0.00 H new ATOM 216 N HIS A 17 -3.422 3.623 7.624 1.00 0.00 N ATOM 217 CA HIS A 17 -4.822 3.945 7.369 1.00 0.00 C ATOM 218 C HIS A 17 -5.354 4.923 8.412 1.00 0.00 C ATOM 219 O HIS A 17 -5.564 4.559 9.568 1.00 0.00 O ATOM 220 CB HIS A 17 -5.667 2.671 7.369 1.00 0.00 C ATOM 221 CG HIS A 17 -5.421 1.788 6.186 1.00 0.00 C ATOM 222 ND1 HIS A 17 -4.897 0.517 6.290 1.00 0.00 N ATOM 223 CD2 HIS A 17 -5.631 1.998 4.865 1.00 0.00 C ATOM 224 CE1 HIS A 17 -4.794 -0.016 5.086 1.00 0.00 C ATOM 225 NE2 HIS A 17 -5.234 0.863 4.203 1.00 0.00 N ATOM 0 H HIS A 17 -3.224 3.331 8.581 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.888 4.417 6.389 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.462 2.109 8.280 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.722 2.945 7.394 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -4.630 0.059 7.162 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -6.036 2.893 4.416 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.415 -1.002 4.861 1.00 0.00 H new ATOM 233 N ASP A 18 -5.569 6.166 7.995 1.00 0.00 N ATOM 234 CA ASP A 18 -6.076 7.197 8.892 1.00 0.00 C ATOM 235 C ASP A 18 -7.405 7.751 8.387 1.00 0.00 C ATOM 236 O ASP A 18 -7.730 7.632 7.206 1.00 0.00 O ATOM 237 CB ASP A 18 -5.058 8.329 9.032 1.00 0.00 C ATOM 238 CG ASP A 18 -5.145 9.023 10.377 1.00 0.00 C ATOM 239 OD1 ASP A 18 -5.323 8.323 11.395 1.00 0.00 O ATOM 240 OD2 ASP A 18 -5.036 10.268 10.410 1.00 0.00 O ATOM 0 H ASP A 18 -5.400 6.484 7.041 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.239 6.744 9.870 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.053 7.929 8.897 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.219 9.059 8.239 1.00 0.00 H new ATOM 245 N ALA A 19 -8.170 8.356 9.290 1.00 0.00 N ATOM 246 CA ALA A 19 -9.462 8.930 8.936 1.00 0.00 C ATOM 247 C ALA A 19 -9.338 9.865 7.737 1.00 0.00 C ATOM 248 O ALA A 19 -10.261 9.982 6.931 1.00 0.00 O ATOM 249 CB ALA A 19 -10.055 9.670 10.125 1.00 0.00 C ATOM 0 H ALA A 19 -7.917 8.461 10.272 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.130 8.114 8.660 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -11.020 10.093 9.846 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.190 8.976 10.955 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.381 10.471 10.428 1.00 0.00 H new ATOM 255 N ALA A 20 -8.192 10.529 7.626 1.00 0.00 N ATOM 256 CA ALA A 20 -7.947 11.452 6.526 1.00 0.00 C ATOM 257 C ALA A 20 -7.850 10.709 5.197 1.00 0.00 C ATOM 258 O ALA A 20 -8.412 11.139 4.191 1.00 0.00 O ATOM 259 CB ALA A 20 -6.679 12.251 6.780 1.00 0.00 C ATOM 0 H ALA A 20 -7.418 10.444 8.285 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.790 12.140 6.467 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.508 12.937 5.950 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.786 12.819 7.704 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.832 11.571 6.869 1.00 0.00 H new ATOM 265 N GLY A 21 -7.131 9.591 5.201 1.00 0.00 N ATOM 266 CA GLY A 21 -6.972 8.807 3.991 1.00 0.00 C ATOM 267 C GLY A 21 -5.935 7.710 4.141 1.00 0.00 C ATOM 268 O GLY A 21 -5.801 7.114 5.210 1.00 0.00 O ATOM 0 H GLY A 21 -6.656 9.214 6.021 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.930 8.362 3.722 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.684 9.465 3.171 1.00 0.00 H new ATOM 272 N THR A 22 -5.199 7.442 3.067 1.00 0.00 N ATOM 273 CA THR A 22 -4.172 6.408 3.084 1.00 0.00 C ATOM 274 C THR A 22 -2.889 6.900 2.422 1.00 0.00 C ATOM 275 O THR A 22 -2.912 7.414 1.304 1.00 0.00 O ATOM 276 CB THR A 22 -4.649 5.132 2.367 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.946 4.758 2.843 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.672 3.987 2.593 1.00 0.00 C ATOM 0 H THR A 22 -5.295 7.927 2.175 1.00 0.00 H new ATOM 0 HA THR A 22 -3.973 6.175 4.130 1.00 0.00 H new ATOM 0 HB THR A 22 -4.700 5.340 1.298 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.243 3.946 2.381 1.00 0.00 H new ATOM 0 HG21 THR A 22 -4.030 3.096 2.077 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.692 4.263 2.204 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.593 3.781 3.660 1.00 0.00 H new ATOM 286 N TYR A 23 -1.770 6.736 3.120 1.00 0.00 N ATOM 287 CA TYR A 23 -0.477 7.163 2.601 1.00 0.00 C ATOM 288 C TYR A 23 0.602 6.126 2.902 1.00 0.00 C ATOM 289 O TYR A 23 0.493 5.364 3.863 1.00 0.00 O ATOM 290 CB TYR A 23 -0.083 8.513 3.204 1.00 0.00 C ATOM 291 CG TYR A 23 0.018 8.496 4.712 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.214 8.179 5.344 1.00 0.00 C ATOM 293 CD2 TYR A 23 -1.082 8.797 5.506 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.312 8.162 6.722 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.993 8.784 6.885 1.00 0.00 C ATOM 296 CZ TYR A 23 0.205 8.466 7.488 1.00 0.00 C ATOM 297 OH TYR A 23 0.297 8.450 8.860 1.00 0.00 O ATOM 0 H TYR A 23 -1.733 6.310 4.046 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.565 7.266 1.519 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.876 8.822 2.787 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.816 9.263 2.906 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.082 7.942 4.748 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -2.023 9.045 5.037 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.249 7.912 7.197 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.858 9.022 7.487 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.571 8.688 9.249 1.00 0.00 H new ATOM 307 N TYR A 24 1.640 6.106 2.074 1.00 0.00 N ATOM 308 CA TYR A 24 2.738 5.161 2.249 1.00 0.00 C ATOM 309 C TYR A 24 3.949 5.844 2.878 1.00 0.00 C ATOM 310 O TYR A 24 4.303 6.964 2.509 1.00 0.00 O ATOM 311 CB TYR A 24 3.126 4.544 0.905 1.00 0.00 C ATOM 312 CG TYR A 24 2.054 3.659 0.312 1.00 0.00 C ATOM 313 CD1 TYR A 24 0.875 4.199 -0.186 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.220 2.280 0.249 1.00 0.00 C ATOM 315 CE1 TYR A 24 -0.108 3.394 -0.727 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.243 1.467 -0.293 1.00 0.00 C ATOM 317 CZ TYR A 24 0.081 2.028 -0.778 1.00 0.00 C ATOM 318 OH TYR A 24 -0.895 1.222 -1.319 1.00 0.00 O ATOM 0 H TYR A 24 1.745 6.732 1.276 1.00 0.00 H new ATOM 0 HA TYR A 24 2.401 4.371 2.920 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.356 5.344 0.201 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.038 3.960 1.033 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.724 5.268 -0.149 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.128 1.837 0.630 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -1.019 3.831 -1.108 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.389 0.398 -0.336 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.605 0.287 -1.280 1.00 0.00 H new ATOM 328 N TRP A 25 4.577 5.162 3.827 1.00 0.00 N ATOM 329 CA TRP A 25 5.750 5.701 4.507 1.00 0.00 C ATOM 330 C TRP A 25 6.926 4.736 4.411 1.00 0.00 C ATOM 331 O TRP A 25 6.809 3.561 4.759 1.00 0.00 O ATOM 332 CB TRP A 25 5.427 5.987 5.974 1.00 0.00 C ATOM 333 CG TRP A 25 6.616 5.865 6.879 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.829 6.475 6.724 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.707 5.085 8.075 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.667 6.119 7.754 1.00 0.00 N ATOM 337 CE2 TRP A 25 8.003 5.269 8.595 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.818 4.250 8.758 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.428 4.647 9.766 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.243 3.634 9.920 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.539 3.834 10.415 1.00 0.00 C ATOM 0 H TRP A 25 4.295 4.235 4.144 1.00 0.00 H new ATOM 0 HA TRP A 25 6.028 6.633 4.015 1.00 0.00 H new ATOM 0 HB2 TRP A 25 5.017 6.993 6.059 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.652 5.298 6.309 1.00 0.00 H new ATOM 0 HD1 TRP A 25 8.090 7.138 5.913 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.629 6.437 7.872 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.817 4.089 8.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.426 4.801 10.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.564 2.987 10.456 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.841 3.337 11.325 1.00 0.00 H new ATOM 352 N HIS A 26 8.063 5.240 3.937 1.00 0.00 N ATOM 353 CA HIS A 26 9.262 4.422 3.797 1.00 0.00 C ATOM 354 C HIS A 26 10.172 4.579 5.011 1.00 0.00 C ATOM 355 O HIS A 26 10.543 5.693 5.381 1.00 0.00 O ATOM 356 CB HIS A 26 10.019 4.803 2.524 1.00 0.00 C ATOM 357 CG HIS A 26 10.779 3.664 1.916 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.636 3.819 0.847 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.808 2.350 2.234 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.159 2.647 0.532 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.673 1.739 1.359 1.00 0.00 N ATOM 0 H HIS A 26 8.178 6.210 3.644 1.00 0.00 H new ATOM 0 HA HIS A 26 8.954 3.379 3.729 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.310 5.189 1.791 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.713 5.612 2.752 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.254 1.870 3.028 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.864 2.463 -0.266 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.903 0.745 1.349 1.00 0.00 H new ATOM 369 N VAL A 27 10.529 3.457 5.627 1.00 0.00 N ATOM 370 CA VAL A 27 11.395 3.470 6.799 1.00 0.00 C ATOM 371 C VAL A 27 12.800 3.942 6.438 1.00 0.00 C ATOM 372 O VAL A 27 13.335 4.882 7.026 1.00 0.00 O ATOM 373 CB VAL A 27 11.485 2.076 7.447 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.826 1.894 8.142 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.337 1.868 8.424 1.00 0.00 C ATOM 0 H VAL A 27 10.231 2.527 5.333 1.00 0.00 H new ATOM 0 HA VAL A 27 10.952 4.165 7.512 1.00 0.00 H new ATOM 0 HB VAL A 27 11.406 1.324 6.662 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.870 0.903 8.594 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.630 1.997 7.414 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.940 2.651 8.917 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.416 0.878 8.873 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.383 2.626 9.206 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.388 1.951 7.894 1.00 0.00 H new ATOM 385 N PRO A 28 13.412 3.275 5.449 1.00 0.00 N ATOM 386 CA PRO A 28 14.763 3.609 4.987 1.00 0.00 C ATOM 387 C PRO A 28 14.809 4.942 4.249 1.00 0.00 C ATOM 388 O PRO A 28 15.631 5.805 4.559 1.00 0.00 O ATOM 389 CB PRO A 28 15.105 2.459 4.036 1.00 0.00 C ATOM 390 CG PRO A 28 13.787 1.955 3.558 1.00 0.00 C ATOM 391 CD PRO A 28 12.833 2.144 4.706 1.00 0.00 C ATOM 0 HA PRO A 28 15.463 3.719 5.815 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.722 2.803 3.206 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.666 1.677 4.547 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.454 2.506 2.678 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.851 0.905 3.272 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.824 2.366 4.358 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.766 1.249 5.325 1.00 0.00 H new ATOM 399 N SER A 29 13.923 5.104 3.273 1.00 0.00 N ATOM 400 CA SER A 29 13.865 6.333 2.488 1.00 0.00 C ATOM 401 C SER A 29 13.165 7.443 3.267 1.00 0.00 C ATOM 402 O SER A 29 13.007 8.558 2.774 1.00 0.00 O ATOM 403 CB SER A 29 13.136 6.085 1.166 1.00 0.00 C ATOM 404 OG SER A 29 13.371 7.140 0.250 1.00 0.00 O ATOM 0 H SER A 29 13.235 4.400 3.006 1.00 0.00 H new ATOM 0 HA SER A 29 14.887 6.649 2.278 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.471 5.142 0.734 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.066 5.990 1.349 1.00 0.00 H new ATOM 0 HG SER A 29 13.435 7.988 0.737 1.00 0.00 H new ATOM 410 N GLY A 30 12.747 7.126 4.490 1.00 0.00 N ATOM 411 CA GLY A 30 12.070 8.106 5.318 1.00 0.00 C ATOM 412 C GLY A 30 11.213 9.058 4.507 1.00 0.00 C ATOM 413 O GLY A 30 11.092 10.236 4.844 1.00 0.00 O ATOM 0 H GLY A 30 12.865 6.209 4.921 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.445 7.591 6.047 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.810 8.677 5.879 1.00 0.00 H new ATOM 417 N SER A 31 10.618 8.548 3.433 1.00 0.00 N ATOM 418 CA SER A 31 9.774 9.363 2.568 1.00 0.00 C ATOM 419 C SER A 31 8.301 9.011 2.759 1.00 0.00 C ATOM 420 O SER A 31 7.958 7.873 3.078 1.00 0.00 O ATOM 421 CB SER A 31 10.169 9.169 1.103 1.00 0.00 C ATOM 422 OG SER A 31 9.572 10.154 0.278 1.00 0.00 O ATOM 0 H SER A 31 10.705 7.574 3.142 1.00 0.00 H new ATOM 0 HA SER A 31 9.920 10.408 2.841 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.254 9.218 1.006 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.864 8.177 0.769 1.00 0.00 H new ATOM 0 HG SER A 31 9.842 10.008 -0.653 1.00 0.00 H new ATOM 428 N THR A 32 7.434 9.999 2.563 1.00 0.00 N ATOM 429 CA THR A 32 5.998 9.797 2.715 1.00 0.00 C ATOM 430 C THR A 32 5.231 10.392 1.539 1.00 0.00 C ATOM 431 O THR A 32 5.186 11.610 1.370 1.00 0.00 O ATOM 432 CB THR A 32 5.477 10.423 4.022 1.00 0.00 C ATOM 433 OG1 THR A 32 5.829 11.810 4.075 1.00 0.00 O ATOM 434 CG2 THR A 32 6.051 9.702 5.234 1.00 0.00 C ATOM 0 H THR A 32 7.701 10.947 2.299 1.00 0.00 H new ATOM 0 HA THR A 32 5.833 8.720 2.746 1.00 0.00 H new ATOM 0 HB THR A 32 4.392 10.323 4.040 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.717 12.210 3.187 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.669 10.162 6.145 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.757 8.653 5.206 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.138 9.775 5.219 1.00 0.00 H new ATOM 442 N GLN A 33 4.631 9.526 0.731 1.00 0.00 N ATOM 443 CA GLN A 33 3.865 9.967 -0.429 1.00 0.00 C ATOM 444 C GLN A 33 2.394 9.593 -0.286 1.00 0.00 C ATOM 445 O GLN A 33 2.013 8.878 0.641 1.00 0.00 O ATOM 446 CB GLN A 33 4.437 9.353 -1.708 1.00 0.00 C ATOM 447 CG GLN A 33 5.886 9.731 -1.970 1.00 0.00 C ATOM 448 CD GLN A 33 6.504 8.930 -3.099 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.698 8.630 -3.082 1.00 0.00 O ATOM 450 NE2 GLN A 33 5.692 8.581 -4.089 1.00 0.00 N ATOM 0 H GLN A 33 4.660 8.514 0.857 1.00 0.00 H new ATOM 0 HA GLN A 33 3.940 11.053 -0.490 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.359 8.268 -1.646 1.00 0.00 H new ATOM 0 HB3 GLN A 33 3.829 9.669 -2.556 1.00 0.00 H new ATOM 0 HG2 GLN A 33 5.943 10.793 -2.210 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.467 9.578 -1.061 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.709 8.851 -4.062 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.051 8.042 -4.877 1.00 0.00 H new ATOM 459 N TRP A 34 1.572 10.081 -1.207 1.00 0.00 N ATOM 460 CA TRP A 34 0.141 9.797 -1.182 1.00 0.00 C ATOM 461 C TRP A 34 -0.176 8.526 -1.961 1.00 0.00 C ATOM 462 O TRP A 34 -1.101 7.792 -1.618 1.00 0.00 O ATOM 463 CB TRP A 34 -0.642 10.975 -1.764 1.00 0.00 C ATOM 464 CG TRP A 34 -0.800 12.116 -0.804 1.00 0.00 C ATOM 465 CD1 TRP A 34 -0.057 13.261 -0.764 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.759 12.219 0.254 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.496 14.071 0.257 1.00 0.00 N ATOM 468 CE2 TRP A 34 -1.540 13.455 0.895 1.00 0.00 C ATOM 469 CE3 TRP A 34 -2.782 11.390 0.721 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -2.306 13.877 1.978 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -3.543 11.811 1.796 1.00 0.00 C ATOM 472 CH2 TRP A 34 -3.302 13.046 2.414 1.00 0.00 C ATOM 0 H TRP A 34 1.871 10.675 -1.980 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.157 9.648 -0.144 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.135 11.332 -2.661 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.629 10.629 -2.072 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.756 13.496 -1.435 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -0.107 14.982 0.500 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.975 10.437 0.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.121 14.827 2.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -4.336 11.178 2.166 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -3.915 13.348 3.251 1.00 0.00 H new ATOM 483 N GLN A 35 0.599 8.272 -3.012 1.00 0.00 N ATOM 484 CA GLN A 35 0.399 7.089 -3.839 1.00 0.00 C ATOM 485 C GLN A 35 1.419 6.008 -3.499 1.00 0.00 C ATOM 486 O GLN A 35 2.231 6.172 -2.589 1.00 0.00 O ATOM 487 CB GLN A 35 0.500 7.453 -5.322 1.00 0.00 C ATOM 488 CG GLN A 35 -0.466 8.547 -5.746 1.00 0.00 C ATOM 489 CD GLN A 35 -1.854 8.017 -6.046 1.00 0.00 C ATOM 490 OE1 GLN A 35 -2.056 6.809 -6.170 1.00 0.00 O ATOM 491 NE2 GLN A 35 -2.821 8.920 -6.162 1.00 0.00 N ATOM 0 H GLN A 35 1.370 8.870 -3.310 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.598 6.699 -3.635 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.518 7.774 -5.540 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.312 6.561 -5.920 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.530 9.296 -4.956 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.074 9.049 -6.630 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.609 9.912 -6.052 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -3.776 8.622 -6.362 1.00 0.00 H new ATOM 500 N ARG A 36 1.371 4.903 -4.236 1.00 0.00 N ATOM 501 CA ARG A 36 2.291 3.794 -4.010 1.00 0.00 C ATOM 502 C ARG A 36 3.665 4.099 -4.601 1.00 0.00 C ATOM 503 O ARG A 36 3.812 4.345 -5.797 1.00 0.00 O ATOM 504 CB ARG A 36 1.734 2.508 -4.625 1.00 0.00 C ATOM 505 CG ARG A 36 0.875 1.697 -3.667 1.00 0.00 C ATOM 506 CD ARG A 36 0.079 0.630 -4.400 1.00 0.00 C ATOM 507 NE ARG A 36 0.924 -0.475 -4.843 1.00 0.00 N ATOM 508 CZ ARG A 36 0.449 -1.650 -5.244 1.00 0.00 C ATOM 509 NH1 ARG A 36 -0.859 -1.869 -5.258 1.00 0.00 N ATOM 510 NH2 ARG A 36 1.281 -2.606 -5.633 1.00 0.00 N ATOM 0 H ARG A 36 0.706 4.752 -4.994 1.00 0.00 H new ATOM 0 HA ARG A 36 2.399 3.657 -2.934 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.142 2.762 -5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.564 1.890 -4.968 1.00 0.00 H new ATOM 0 HG2 ARG A 36 1.510 1.227 -2.916 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.193 2.362 -3.137 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.704 0.248 -3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.417 1.076 -5.262 1.00 0.00 H new ATOM 0 HE ARG A 36 1.935 -0.338 -4.845 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.502 -1.135 -4.961 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.222 -2.771 -5.566 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.287 -2.441 -5.625 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.915 -3.507 -5.940 1.00 0.00 H new ATOM 524 N PRO A 37 4.696 4.081 -3.742 1.00 0.00 N ATOM 525 CA PRO A 37 6.075 4.353 -4.155 1.00 0.00 C ATOM 526 C PRO A 37 6.651 3.238 -5.022 1.00 0.00 C ATOM 527 O PRO A 37 5.994 2.226 -5.269 1.00 0.00 O ATOM 528 CB PRO A 37 6.832 4.444 -2.828 1.00 0.00 C ATOM 529 CG PRO A 37 6.025 3.630 -1.876 1.00 0.00 C ATOM 530 CD PRO A 37 4.592 3.794 -2.301 1.00 0.00 C ATOM 0 HA PRO A 37 6.148 5.253 -4.765 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.845 4.054 -2.923 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.918 5.477 -2.491 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.324 2.582 -1.908 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.169 3.972 -0.851 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.011 2.892 -2.112 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.104 4.607 -1.763 1.00 0.00 H new ATOM 538 N THR A 38 7.884 3.428 -5.481 1.00 0.00 N ATOM 539 CA THR A 38 8.548 2.440 -6.320 1.00 0.00 C ATOM 540 C THR A 38 9.971 2.177 -5.841 1.00 0.00 C ATOM 541 O THR A 38 10.514 2.934 -5.035 1.00 0.00 O ATOM 542 CB THR A 38 8.590 2.889 -7.793 1.00 0.00 C ATOM 543 OG1 THR A 38 9.289 4.134 -7.906 1.00 0.00 O ATOM 544 CG2 THR A 38 7.184 3.038 -8.353 1.00 0.00 C ATOM 0 H THR A 38 8.443 4.258 -5.285 1.00 0.00 H new ATOM 0 HA THR A 38 7.966 1.521 -6.244 1.00 0.00 H new ATOM 0 HB THR A 38 9.114 2.126 -8.368 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.313 4.412 -8.846 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.239 3.356 -9.394 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.665 2.081 -8.292 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.639 3.784 -7.774 1.00 0.00 H new ATOM 552 N TRP A 39 10.571 1.102 -6.339 1.00 0.00 N ATOM 553 CA TRP A 39 11.931 0.741 -5.961 1.00 0.00 C ATOM 554 C TRP A 39 12.917 1.832 -6.365 1.00 0.00 C ATOM 555 O TRP A 39 13.817 2.185 -5.603 1.00 0.00 O ATOM 556 CB TRP A 39 12.328 -0.586 -6.609 1.00 0.00 C ATOM 557 CG TRP A 39 11.588 -1.764 -6.051 1.00 0.00 C ATOM 558 CD1 TRP A 39 10.233 -1.927 -5.991 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.162 -2.941 -5.472 1.00 0.00 C ATOM 560 NE1 TRP A 39 9.930 -3.135 -5.410 1.00 0.00 N ATOM 561 CE2 TRP A 39 11.096 -3.776 -5.083 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.471 -3.372 -5.245 1.00 0.00 C ATOM 563 CZ2 TRP A 39 11.303 -5.014 -4.481 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.674 -4.601 -4.647 1.00 0.00 C ATOM 565 CH2 TRP A 39 12.595 -5.412 -4.272 1.00 0.00 C ATOM 0 H TRP A 39 10.136 0.465 -7.006 1.00 0.00 H new ATOM 0 HA TRP A 39 11.962 0.632 -4.877 1.00 0.00 H new ATOM 0 HB2 TRP A 39 12.146 -0.527 -7.682 1.00 0.00 H new ATOM 0 HB3 TRP A 39 13.398 -0.742 -6.475 1.00 0.00 H new ATOM 0 HD1 TRP A 39 9.507 -1.212 -6.348 1.00 0.00 H new ATOM 0 HE1 TRP A 39 8.990 -3.496 -5.248 1.00 0.00 H new ATOM 0 HE3 TRP A 39 14.310 -2.755 -5.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 10.472 -5.639 -4.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 14.682 -4.942 -4.465 1.00 0.00 H new ATOM 0 HH2 TRP A 39 12.787 -6.369 -3.809 1.00 0.00 H new TER 576 TRP A 39