USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 272 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 SER OG : rot -40:sc= 0.177 USER MOD Set 1.2: A 31 SER OG : rot 65:sc= 0.492 USER MOD Set 2.1: A 17 HIS : no HD1:sc= -0.23 X(o=-0.38,f=-0.079) USER MOD Set 2.2: A 22 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -12.3! C(o=-12!,f=-16!) USER MOD Single : A 32 THR OG1 : rot 26:sc= 0.448 USER MOD Single : A 33 GLN : amide:sc= -0.275 X(o=-0.28,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= -0.777 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.556 -8.035 -3.738 1.00 0.00 N ATOM 2 CA GLY A 1 -3.831 -9.283 -3.887 1.00 0.00 C ATOM 3 C GLY A 1 -4.424 -10.173 -4.963 1.00 0.00 C ATOM 4 O GLY A 1 -4.816 -11.307 -4.693 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.112 -7.463 -2.992 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.533 -7.511 -4.636 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.543 -8.236 -3.480 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.790 -9.068 -4.130 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.833 -9.817 -2.937 1.00 0.00 H new ATOM 8 N SER A 2 -4.491 -9.654 -6.185 1.00 0.00 N ATOM 9 CA SER A 2 -5.046 -10.408 -7.304 1.00 0.00 C ATOM 10 C SER A 2 -4.203 -11.644 -7.597 1.00 0.00 C ATOM 11 O SER A 2 -4.726 -12.752 -7.716 1.00 0.00 O ATOM 12 CB SER A 2 -5.126 -9.523 -8.551 1.00 0.00 C ATOM 13 OG SER A 2 -6.026 -8.446 -8.355 1.00 0.00 O ATOM 0 H SER A 2 -4.169 -8.717 -6.425 1.00 0.00 H new ATOM 0 HA SER A 2 -6.050 -10.732 -7.031 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.136 -9.135 -8.789 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.448 -10.120 -9.404 1.00 0.00 H new ATOM 0 HG SER A 2 -6.058 -7.895 -9.165 1.00 0.00 H new ATOM 19 N SER A 3 -2.893 -11.446 -7.714 1.00 0.00 N ATOM 20 CA SER A 3 -1.976 -12.544 -7.998 1.00 0.00 C ATOM 21 C SER A 3 -1.248 -12.985 -6.731 1.00 0.00 C ATOM 22 O SER A 3 -0.996 -12.180 -5.835 1.00 0.00 O ATOM 23 CB SER A 3 -0.962 -12.128 -9.065 1.00 0.00 C ATOM 24 OG SER A 3 -1.549 -12.131 -10.354 1.00 0.00 O ATOM 0 H SER A 3 -2.443 -10.536 -7.616 1.00 0.00 H new ATOM 0 HA SER A 3 -2.560 -13.385 -8.372 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.579 -11.133 -8.839 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.111 -12.809 -9.048 1.00 0.00 H new ATOM 0 HG SER A 3 -0.881 -11.860 -11.018 1.00 0.00 H new ATOM 30 N GLY A 4 -0.911 -14.269 -6.666 1.00 0.00 N ATOM 31 CA GLY A 4 -0.215 -14.795 -5.506 1.00 0.00 C ATOM 32 C GLY A 4 1.241 -14.374 -5.463 1.00 0.00 C ATOM 33 O GLY A 4 1.865 -14.165 -6.503 1.00 0.00 O ATOM 0 H GLY A 4 -1.107 -14.954 -7.395 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.716 -14.453 -4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.275 -15.883 -5.513 1.00 0.00 H new ATOM 37 N SER A 5 1.783 -14.246 -4.256 1.00 0.00 N ATOM 38 CA SER A 5 3.173 -13.841 -4.081 1.00 0.00 C ATOM 39 C SER A 5 3.483 -12.596 -4.907 1.00 0.00 C ATOM 40 O SER A 5 4.539 -12.500 -5.531 1.00 0.00 O ATOM 41 CB SER A 5 4.112 -14.980 -4.481 1.00 0.00 C ATOM 42 OG SER A 5 3.834 -16.155 -3.740 1.00 0.00 O ATOM 0 H SER A 5 1.281 -14.417 -3.385 1.00 0.00 H new ATOM 0 HA SER A 5 3.328 -13.605 -3.028 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.007 -15.185 -5.546 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.146 -14.678 -4.315 1.00 0.00 H new ATOM 0 HG SER A 5 4.447 -16.868 -4.016 1.00 0.00 H new ATOM 48 N SER A 6 2.555 -11.645 -4.904 1.00 0.00 N ATOM 49 CA SER A 6 2.726 -10.407 -5.655 1.00 0.00 C ATOM 50 C SER A 6 3.735 -9.491 -4.970 1.00 0.00 C ATOM 51 O SER A 6 3.799 -9.426 -3.743 1.00 0.00 O ATOM 52 CB SER A 6 1.385 -9.686 -5.805 1.00 0.00 C ATOM 53 OG SER A 6 1.489 -8.599 -6.708 1.00 0.00 O ATOM 0 H SER A 6 1.676 -11.708 -4.390 1.00 0.00 H new ATOM 0 HA SER A 6 3.106 -10.661 -6.645 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.629 -10.387 -6.160 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.052 -9.324 -4.832 1.00 0.00 H new ATOM 0 HG SER A 6 0.619 -8.156 -6.788 1.00 0.00 H new ATOM 59 N GLY A 7 4.525 -8.783 -5.773 1.00 0.00 N ATOM 60 CA GLY A 7 5.520 -7.880 -5.227 1.00 0.00 C ATOM 61 C GLY A 7 5.428 -6.488 -5.820 1.00 0.00 C ATOM 62 O GLY A 7 4.837 -6.296 -6.882 1.00 0.00 O ATOM 0 H GLY A 7 4.493 -8.819 -6.792 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.397 -7.820 -4.146 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.515 -8.285 -5.412 1.00 0.00 H new ATOM 66 N GLY A 8 6.012 -5.513 -5.130 1.00 0.00 N ATOM 67 CA GLY A 8 5.979 -4.143 -5.610 1.00 0.00 C ATOM 68 C GLY A 8 6.877 -3.226 -4.804 1.00 0.00 C ATOM 69 O GLY A 8 8.042 -3.022 -5.151 1.00 0.00 O ATOM 0 H GLY A 8 6.507 -5.647 -4.248 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.286 -4.120 -6.656 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.955 -3.771 -5.570 1.00 0.00 H new ATOM 73 N LEU A 9 6.337 -2.668 -3.726 1.00 0.00 N ATOM 74 CA LEU A 9 7.096 -1.765 -2.868 1.00 0.00 C ATOM 75 C LEU A 9 8.269 -2.491 -2.216 1.00 0.00 C ATOM 76 O LEU A 9 8.174 -3.657 -1.833 1.00 0.00 O ATOM 77 CB LEU A 9 6.189 -1.169 -1.791 1.00 0.00 C ATOM 78 CG LEU A 9 4.822 -0.672 -2.264 1.00 0.00 C ATOM 79 CD1 LEU A 9 3.962 -0.265 -1.078 1.00 0.00 C ATOM 80 CD2 LEU A 9 4.983 0.490 -3.233 1.00 0.00 C ATOM 0 H LEU A 9 5.375 -2.825 -3.425 1.00 0.00 H new ATOM 0 HA LEU A 9 7.490 -0.960 -3.489 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.032 -1.922 -1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.714 -0.336 -1.322 1.00 0.00 H new ATOM 0 HG LEU A 9 4.321 -1.487 -2.786 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.993 0.086 -1.434 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.818 -1.123 -0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.457 0.534 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.000 0.831 -3.559 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.504 1.308 -2.736 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.560 0.165 -4.099 1.00 0.00 H new ATOM 92 N PRO A 10 9.402 -1.785 -2.085 1.00 0.00 N ATOM 93 CA PRO A 10 10.614 -2.341 -1.476 1.00 0.00 C ATOM 94 C PRO A 10 10.461 -2.562 0.024 1.00 0.00 C ATOM 95 O PRO A 10 9.510 -2.094 0.651 1.00 0.00 O ATOM 96 CB PRO A 10 11.674 -1.272 -1.755 1.00 0.00 C ATOM 97 CG PRO A 10 10.903 -0.006 -1.903 1.00 0.00 C ATOM 98 CD PRO A 10 9.587 -0.391 -2.519 1.00 0.00 C ATOM 0 HA PRO A 10 10.861 -3.322 -1.883 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.393 -1.205 -0.939 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.238 -1.500 -2.659 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.755 0.476 -0.937 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.437 0.704 -2.535 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.777 0.249 -2.170 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.612 -0.308 -3.606 1.00 0.00 H new ATOM 106 N PRO A 11 11.419 -3.290 0.617 1.00 0.00 N ATOM 107 CA PRO A 11 11.413 -3.588 2.052 1.00 0.00 C ATOM 108 C PRO A 11 11.690 -2.352 2.901 1.00 0.00 C ATOM 109 O PRO A 11 12.820 -1.868 2.960 1.00 0.00 O ATOM 110 CB PRO A 11 12.544 -4.608 2.208 1.00 0.00 C ATOM 111 CG PRO A 11 13.460 -4.337 1.063 1.00 0.00 C ATOM 112 CD PRO A 11 12.582 -3.878 -0.069 1.00 0.00 C ATOM 0 HA PRO A 11 10.443 -3.953 2.388 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.057 -4.488 3.162 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.163 -5.629 2.177 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.194 -3.574 1.322 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.016 -5.233 0.787 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.088 -3.147 -0.699 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.291 -4.707 -0.714 1.00 0.00 H new ATOM 120 N GLY A 12 10.652 -1.846 3.559 1.00 0.00 N ATOM 121 CA GLY A 12 10.805 -0.671 4.397 1.00 0.00 C ATOM 122 C GLY A 12 9.561 0.195 4.415 1.00 0.00 C ATOM 123 O GLY A 12 9.363 0.990 5.332 1.00 0.00 O ATOM 0 H GLY A 12 9.707 -2.229 3.527 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.042 -0.983 5.414 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.649 -0.081 4.040 1.00 0.00 H new ATOM 127 N TRP A 13 8.724 0.043 3.395 1.00 0.00 N ATOM 128 CA TRP A 13 7.492 0.820 3.296 1.00 0.00 C ATOM 129 C TRP A 13 6.443 0.305 4.274 1.00 0.00 C ATOM 130 O TRP A 13 6.580 -0.787 4.827 1.00 0.00 O ATOM 131 CB TRP A 13 6.947 0.768 1.868 1.00 0.00 C ATOM 132 CG TRP A 13 7.746 1.582 0.896 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.699 1.122 0.032 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.664 2.996 0.691 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.215 2.166 -0.698 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.595 3.326 -0.314 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.894 4.015 1.256 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.775 4.631 -0.762 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.074 5.311 0.810 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.008 5.610 -0.190 1.00 0.00 C ATOM 0 H TRP A 13 8.875 -0.610 2.626 1.00 0.00 H new ATOM 0 HA TRP A 13 7.722 1.854 3.552 1.00 0.00 H new ATOM 0 HB2 TRP A 13 6.927 -0.269 1.532 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.916 1.123 1.867 1.00 0.00 H new ATOM 0 HD1 TRP A 13 9.002 0.090 -0.063 1.00 0.00 H new ATOM 0 HE1 TRP A 13 9.941 2.090 -1.410 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.171 3.794 2.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.494 4.863 -1.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.484 6.107 1.240 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.125 6.633 -0.516 1.00 0.00 H new ATOM 151 N ARG A 14 5.396 1.096 4.484 1.00 0.00 N ATOM 152 CA ARG A 14 4.324 0.719 5.396 1.00 0.00 C ATOM 153 C ARG A 14 3.031 1.451 5.047 1.00 0.00 C ATOM 154 O ARG A 14 3.001 2.678 4.967 1.00 0.00 O ATOM 155 CB ARG A 14 4.723 1.028 6.841 1.00 0.00 C ATOM 156 CG ARG A 14 5.428 -0.125 7.536 1.00 0.00 C ATOM 157 CD ARG A 14 5.840 0.247 8.952 1.00 0.00 C ATOM 158 NE ARG A 14 4.696 0.304 9.858 1.00 0.00 N ATOM 159 CZ ARG A 14 4.807 0.427 11.176 1.00 0.00 C ATOM 160 NH1 ARG A 14 6.005 0.509 11.738 1.00 0.00 N ATOM 161 NH2 ARG A 14 3.719 0.471 11.934 1.00 0.00 N ATOM 0 H ARG A 14 5.268 2.003 4.034 1.00 0.00 H new ATOM 0 HA ARG A 14 4.154 -0.353 5.294 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.376 1.901 6.850 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.830 1.292 7.408 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.769 -0.993 7.564 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.309 -0.413 6.963 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.560 -0.482 9.323 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.342 1.214 8.941 1.00 0.00 H new ATOM 0 HE ARG A 14 3.760 0.246 9.457 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.844 0.478 11.158 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.088 0.603 12.750 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.796 0.410 11.505 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.806 0.565 12.946 1.00 0.00 H new ATOM 175 N LYS A 15 1.963 0.687 4.841 1.00 0.00 N ATOM 176 CA LYS A 15 0.666 1.261 4.500 1.00 0.00 C ATOM 177 C LYS A 15 -0.123 1.605 5.760 1.00 0.00 C ATOM 178 O LYS A 15 -0.532 0.717 6.509 1.00 0.00 O ATOM 179 CB LYS A 15 -0.135 0.285 3.635 1.00 0.00 C ATOM 180 CG LYS A 15 -1.592 0.678 3.466 1.00 0.00 C ATOM 181 CD LYS A 15 -2.188 0.081 2.203 1.00 0.00 C ATOM 182 CE LYS A 15 -2.425 -1.414 2.350 1.00 0.00 C ATOM 183 NZ LYS A 15 -2.816 -2.044 1.059 1.00 0.00 N ATOM 0 H LYS A 15 1.970 -0.331 4.904 1.00 0.00 H new ATOM 0 HA LYS A 15 0.838 2.178 3.937 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.331 0.217 2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.085 -0.708 4.081 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.163 0.343 4.332 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.675 1.764 3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.130 0.579 1.974 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.518 0.263 1.362 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.519 -1.890 2.726 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.207 -1.587 3.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.968 -3.063 1.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.694 -1.608 0.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.059 -1.902 0.360 1.00 0.00 H new ATOM 197 N ILE A 16 -0.334 2.898 5.985 1.00 0.00 N ATOM 198 CA ILE A 16 -1.077 3.358 7.151 1.00 0.00 C ATOM 199 C ILE A 16 -2.507 3.733 6.780 1.00 0.00 C ATOM 200 O ILE A 16 -2.779 4.142 5.651 1.00 0.00 O ATOM 201 CB ILE A 16 -0.394 4.570 7.810 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.127 4.420 7.756 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.865 4.727 9.248 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.668 3.390 8.724 1.00 0.00 C ATOM 0 H ILE A 16 -0.001 3.645 5.375 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.095 2.531 7.861 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.671 5.468 7.257 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.421 4.144 6.743 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.587 5.385 7.970 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.373 5.588 9.700 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.945 4.877 9.263 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.615 3.829 9.813 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.753 3.337 8.631 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.405 3.675 9.743 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.237 2.415 8.497 1.00 0.00 H new ATOM 216 N HIS A 17 -3.417 3.594 7.738 1.00 0.00 N ATOM 217 CA HIS A 17 -4.821 3.921 7.513 1.00 0.00 C ATOM 218 C HIS A 17 -5.327 4.901 8.567 1.00 0.00 C ATOM 219 O HIS A 17 -5.515 4.536 9.727 1.00 0.00 O ATOM 220 CB HIS A 17 -5.672 2.651 7.530 1.00 0.00 C ATOM 221 CG HIS A 17 -5.306 1.669 6.460 1.00 0.00 C ATOM 222 ND1 HIS A 17 -5.070 0.334 6.712 1.00 0.00 N ATOM 223 CD2 HIS A 17 -5.136 1.835 5.128 1.00 0.00 C ATOM 224 CE1 HIS A 17 -4.770 -0.278 5.581 1.00 0.00 C ATOM 225 NE2 HIS A 17 -4.803 0.610 4.604 1.00 0.00 N ATOM 0 H HIS A 17 -3.208 3.257 8.678 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.906 4.393 6.534 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -5.572 2.170 8.503 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.721 2.925 7.417 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -5.242 2.759 4.579 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.537 -1.327 5.473 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -4.612 0.417 3.621 1.00 0.00 H new ATOM 233 N ASP A 18 -5.543 6.146 8.156 1.00 0.00 N ATOM 234 CA ASP A 18 -6.027 7.178 9.065 1.00 0.00 C ATOM 235 C ASP A 18 -7.362 7.741 8.586 1.00 0.00 C ATOM 236 O ASP A 18 -7.756 7.540 7.437 1.00 0.00 O ATOM 237 CB ASP A 18 -4.999 8.303 9.186 1.00 0.00 C ATOM 238 CG ASP A 18 -5.059 9.000 10.531 1.00 0.00 C ATOM 239 OD1 ASP A 18 -5.188 8.300 11.557 1.00 0.00 O ATOM 240 OD2 ASP A 18 -4.978 10.246 10.559 1.00 0.00 O ATOM 0 H ASP A 18 -5.390 6.465 7.199 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.175 6.725 10.045 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.999 7.895 9.036 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.168 9.033 8.394 1.00 0.00 H new ATOM 245 N ALA A 19 -8.054 8.447 9.475 1.00 0.00 N ATOM 246 CA ALA A 19 -9.343 9.040 9.143 1.00 0.00 C ATOM 247 C ALA A 19 -9.248 9.889 7.880 1.00 0.00 C ATOM 248 O ALA A 19 -10.230 10.056 7.158 1.00 0.00 O ATOM 249 CB ALA A 19 -9.853 9.877 10.306 1.00 0.00 C ATOM 0 H ALA A 19 -7.743 8.622 10.431 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.049 8.232 8.953 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.817 10.314 10.045 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.968 9.245 11.186 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.140 10.673 10.522 1.00 0.00 H new ATOM 255 N ALA A 20 -8.059 10.423 7.620 1.00 0.00 N ATOM 256 CA ALA A 20 -7.837 11.254 6.442 1.00 0.00 C ATOM 257 C ALA A 20 -7.823 10.412 5.171 1.00 0.00 C ATOM 258 O ALA A 20 -8.435 10.776 4.167 1.00 0.00 O ATOM 259 CB ALA A 20 -6.532 12.025 6.580 1.00 0.00 C ATOM 0 H ALA A 20 -7.235 10.295 8.208 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.661 11.964 6.367 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.378 12.641 5.694 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.578 12.663 7.463 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.704 11.324 6.682 1.00 0.00 H new ATOM 265 N GLY A 21 -7.120 9.284 5.220 1.00 0.00 N ATOM 266 CA GLY A 21 -7.040 8.409 4.065 1.00 0.00 C ATOM 267 C GLY A 21 -5.966 7.350 4.214 1.00 0.00 C ATOM 268 O GLY A 21 -5.753 6.818 5.304 1.00 0.00 O ATOM 0 H GLY A 21 -6.605 8.961 6.039 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.005 7.925 3.912 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.838 9.005 3.175 1.00 0.00 H new ATOM 272 N THR A 22 -5.285 7.041 3.115 1.00 0.00 N ATOM 273 CA THR A 22 -4.229 6.037 3.126 1.00 0.00 C ATOM 274 C THR A 22 -2.974 6.552 2.432 1.00 0.00 C ATOM 275 O THR A 22 -3.023 6.985 1.280 1.00 0.00 O ATOM 276 CB THR A 22 -4.683 4.735 2.441 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.907 4.274 3.026 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.618 3.657 2.566 1.00 0.00 C ATOM 0 H THR A 22 -5.447 7.473 2.205 1.00 0.00 H new ATOM 0 HA THR A 22 -4.003 5.828 4.172 1.00 0.00 H new ATOM 0 HB THR A 22 -4.842 4.944 1.383 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.190 3.446 2.584 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.962 2.747 2.074 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.697 3.999 2.093 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.430 3.451 3.620 1.00 0.00 H new ATOM 286 N TYR A 23 -1.849 6.501 3.138 1.00 0.00 N ATOM 287 CA TYR A 23 -0.581 6.964 2.588 1.00 0.00 C ATOM 288 C TYR A 23 0.512 5.917 2.783 1.00 0.00 C ATOM 289 O TYR A 23 0.354 4.976 3.561 1.00 0.00 O ATOM 290 CB TYR A 23 -0.165 8.280 3.250 1.00 0.00 C ATOM 291 CG TYR A 23 0.027 8.172 4.746 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.253 7.801 5.283 1.00 0.00 C ATOM 293 CD2 TYR A 23 -1.018 8.440 5.621 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.433 7.700 6.649 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.846 8.343 6.988 1.00 0.00 C ATOM 296 CZ TYR A 23 0.381 7.973 7.497 1.00 0.00 C ATOM 297 OH TYR A 23 0.556 7.874 8.859 1.00 0.00 O ATOM 0 H TYR A 23 -1.790 6.144 4.092 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.716 7.128 1.519 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.764 8.627 2.797 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.922 9.036 3.043 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.080 7.588 4.621 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.981 8.729 5.226 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.392 7.409 7.050 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.668 8.556 7.655 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.282 8.100 9.314 1.00 0.00 H new ATOM 307 N TYR A 24 1.620 6.089 2.072 1.00 0.00 N ATOM 308 CA TYR A 24 2.739 5.159 2.163 1.00 0.00 C ATOM 309 C TYR A 24 3.946 5.821 2.823 1.00 0.00 C ATOM 310 O TYR A 24 4.361 6.911 2.429 1.00 0.00 O ATOM 311 CB TYR A 24 3.120 4.648 0.773 1.00 0.00 C ATOM 312 CG TYR A 24 2.084 3.736 0.157 1.00 0.00 C ATOM 313 CD1 TYR A 24 0.994 4.255 -0.531 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.194 2.355 0.264 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.044 3.425 -1.096 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.249 1.518 -0.298 1.00 0.00 C ATOM 317 CZ TYR A 24 0.176 2.057 -0.975 1.00 0.00 C ATOM 318 OH TYR A 24 -0.767 1.228 -1.537 1.00 0.00 O ATOM 0 H TYR A 24 1.768 6.864 1.426 1.00 0.00 H new ATOM 0 HA TYR A 24 2.428 4.316 2.780 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.279 5.501 0.113 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.068 4.114 0.839 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.887 5.326 -0.626 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.032 1.929 0.795 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.796 3.845 -1.629 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.351 0.447 -0.207 1.00 0.00 H new ATOM 0 HH TYR A 24 -0.527 0.294 -1.363 1.00 0.00 H new ATOM 328 N TRP A 25 4.502 5.154 3.827 1.00 0.00 N ATOM 329 CA TRP A 25 5.661 5.676 4.542 1.00 0.00 C ATOM 330 C TRP A 25 6.853 4.736 4.406 1.00 0.00 C ATOM 331 O TRP A 25 6.751 3.543 4.695 1.00 0.00 O ATOM 332 CB TRP A 25 5.324 5.884 6.020 1.00 0.00 C ATOM 333 CG TRP A 25 6.505 5.720 6.927 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.721 6.333 6.809 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.585 4.888 8.089 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.551 5.931 7.828 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.877 5.046 8.627 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.690 4.027 8.728 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.293 4.373 9.773 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.104 3.359 9.865 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.396 3.535 10.378 1.00 0.00 C ATOM 0 H TRP A 25 4.169 4.251 4.165 1.00 0.00 H new ATOM 0 HA TRP A 25 5.927 6.636 4.100 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.908 6.883 6.153 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.549 5.175 6.312 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.990 7.031 6.030 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.513 6.241 7.967 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.692 3.886 8.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.288 4.508 10.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.420 2.690 10.366 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.690 2.999 11.268 1.00 0.00 H new ATOM 352 N HIS A 26 7.984 5.279 3.967 1.00 0.00 N ATOM 353 CA HIS A 26 9.197 4.487 3.794 1.00 0.00 C ATOM 354 C HIS A 26 10.097 4.599 5.021 1.00 0.00 C ATOM 355 O HIS A 26 10.454 5.698 5.444 1.00 0.00 O ATOM 356 CB HIS A 26 9.955 4.943 2.547 1.00 0.00 C ATOM 357 CG HIS A 26 10.730 3.846 1.884 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.585 4.062 0.824 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.775 2.517 2.136 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.122 2.915 0.452 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.648 1.960 1.233 1.00 0.00 N ATOM 0 H HIS A 26 8.086 6.264 3.724 1.00 0.00 H new ATOM 0 HA HIS A 26 8.907 3.443 3.672 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.245 5.359 1.832 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.639 5.746 2.821 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.227 1.992 2.904 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.829 2.780 -0.354 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.891 0.971 1.175 1.00 0.00 H new ATOM 369 N VAL A 27 10.459 3.453 5.588 1.00 0.00 N ATOM 370 CA VAL A 27 11.319 3.421 6.766 1.00 0.00 C ATOM 371 C VAL A 27 12.724 3.912 6.435 1.00 0.00 C ATOM 372 O VAL A 27 13.256 4.822 7.070 1.00 0.00 O ATOM 373 CB VAL A 27 11.408 2.002 7.358 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.735 1.805 8.075 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.241 1.743 8.298 1.00 0.00 C ATOM 0 H VAL A 27 10.171 2.534 5.251 1.00 0.00 H new ATOM 0 HA VAL A 27 10.870 4.086 7.504 1.00 0.00 H new ATOM 0 HB VAL A 27 11.353 1.282 6.541 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.780 0.797 8.487 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.554 1.946 7.370 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.823 2.531 8.883 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.320 0.736 8.707 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.262 2.468 9.112 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.304 1.839 7.750 1.00 0.00 H new ATOM 385 N PRO A 28 13.340 3.296 5.416 1.00 0.00 N ATOM 386 CA PRO A 28 14.692 3.653 4.977 1.00 0.00 C ATOM 387 C PRO A 28 14.740 5.022 4.306 1.00 0.00 C ATOM 388 O PRO A 28 15.558 5.871 4.664 1.00 0.00 O ATOM 389 CB PRO A 28 15.041 2.553 3.970 1.00 0.00 C ATOM 390 CG PRO A 28 13.725 2.072 3.463 1.00 0.00 C ATOM 391 CD PRO A 28 12.766 2.202 4.615 1.00 0.00 C ATOM 0 HA PRO A 28 15.387 3.720 5.814 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.660 2.939 3.160 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.602 1.747 4.443 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.394 2.666 2.611 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.791 1.038 3.125 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.758 2.440 4.274 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.699 1.277 5.188 1.00 0.00 H new ATOM 399 N SER A 29 13.859 5.231 3.333 1.00 0.00 N ATOM 400 CA SER A 29 13.803 6.496 2.610 1.00 0.00 C ATOM 401 C SER A 29 13.109 7.569 3.445 1.00 0.00 C ATOM 402 O SER A 29 12.986 8.717 3.021 1.00 0.00 O ATOM 403 CB SER A 29 13.072 6.317 1.279 1.00 0.00 C ATOM 404 OG SER A 29 13.293 7.423 0.422 1.00 0.00 O ATOM 0 H SER A 29 13.174 4.540 3.027 1.00 0.00 H new ATOM 0 HA SER A 29 14.826 6.818 2.413 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.414 5.403 0.793 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.003 6.202 1.460 1.00 0.00 H new ATOM 0 HG SER A 29 13.274 8.251 0.945 1.00 0.00 H new ATOM 410 N GLY A 30 12.655 7.183 4.634 1.00 0.00 N ATOM 411 CA GLY A 30 11.979 8.121 5.509 1.00 0.00 C ATOM 412 C GLY A 30 11.165 9.146 4.744 1.00 0.00 C ATOM 413 O GLY A 30 11.044 10.295 5.167 1.00 0.00 O ATOM 0 H GLY A 30 12.744 6.237 5.006 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.324 7.573 6.186 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.717 8.634 6.125 1.00 0.00 H new ATOM 417 N SER A 31 10.608 8.729 3.610 1.00 0.00 N ATOM 418 CA SER A 31 9.806 9.621 2.780 1.00 0.00 C ATOM 419 C SER A 31 8.354 9.156 2.728 1.00 0.00 C ATOM 420 O SER A 31 8.077 7.963 2.605 1.00 0.00 O ATOM 421 CB SER A 31 10.383 9.691 1.365 1.00 0.00 C ATOM 422 OG SER A 31 11.508 10.553 1.314 1.00 0.00 O ATOM 0 H SER A 31 10.697 7.780 3.246 1.00 0.00 H new ATOM 0 HA SER A 31 9.834 10.615 3.226 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.671 8.692 1.037 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.618 10.045 0.674 1.00 0.00 H new ATOM 0 HG SER A 31 12.232 10.179 1.858 1.00 0.00 H new ATOM 428 N THR A 32 7.431 10.108 2.822 1.00 0.00 N ATOM 429 CA THR A 32 6.007 9.796 2.787 1.00 0.00 C ATOM 430 C THR A 32 5.333 10.445 1.584 1.00 0.00 C ATOM 431 O THR A 32 5.355 11.665 1.432 1.00 0.00 O ATOM 432 CB THR A 32 5.299 10.265 4.072 1.00 0.00 C ATOM 433 OG1 THR A 32 5.387 11.689 4.190 1.00 0.00 O ATOM 434 CG2 THR A 32 5.915 9.609 5.299 1.00 0.00 C ATOM 0 H THR A 32 7.644 11.101 2.923 1.00 0.00 H new ATOM 0 HA THR A 32 5.921 8.712 2.708 1.00 0.00 H new ATOM 0 HB THR A 32 4.251 9.972 4.010 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.484 12.086 3.299 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.399 9.955 6.194 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.818 8.526 5.220 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.970 9.875 5.363 1.00 0.00 H new ATOM 442 N GLN A 33 4.733 9.619 0.732 1.00 0.00 N ATOM 443 CA GLN A 33 4.052 10.114 -0.458 1.00 0.00 C ATOM 444 C GLN A 33 2.561 9.798 -0.404 1.00 0.00 C ATOM 445 O GLN A 33 2.106 9.056 0.467 1.00 0.00 O ATOM 446 CB GLN A 33 4.669 9.500 -1.717 1.00 0.00 C ATOM 447 CG GLN A 33 6.138 9.844 -1.903 1.00 0.00 C ATOM 448 CD GLN A 33 6.847 8.885 -2.839 1.00 0.00 C ATOM 449 OE1 GLN A 33 8.015 8.551 -2.636 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.143 8.439 -3.873 1.00 0.00 N ATOM 0 H GLN A 33 4.705 8.606 0.844 1.00 0.00 H new ATOM 0 HA GLN A 33 4.175 11.197 -0.491 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.561 8.416 -1.673 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.111 9.841 -2.589 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.223 10.858 -2.294 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.635 9.834 -0.933 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.178 8.743 -4.002 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.567 7.793 -4.538 1.00 0.00 H new ATOM 459 N TRP A 34 1.806 10.366 -1.337 1.00 0.00 N ATOM 460 CA TRP A 34 0.366 10.145 -1.394 1.00 0.00 C ATOM 461 C TRP A 34 0.032 8.962 -2.297 1.00 0.00 C ATOM 462 O TRP A 34 -1.008 8.323 -2.137 1.00 0.00 O ATOM 463 CB TRP A 34 -0.345 11.402 -1.897 1.00 0.00 C ATOM 464 CG TRP A 34 -0.486 12.464 -0.848 1.00 0.00 C ATOM 465 CD1 TRP A 34 0.180 13.656 -0.794 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.345 12.429 0.296 1.00 0.00 C ATOM 467 NE1 TRP A 34 -0.214 14.363 0.316 1.00 0.00 N ATOM 468 CE2 TRP A 34 -1.149 13.633 1.001 1.00 0.00 C ATOM 469 CE3 TRP A 34 -2.262 11.499 0.794 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -1.836 13.927 2.176 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -2.943 11.793 1.960 1.00 0.00 C ATOM 472 CH2 TRP A 34 -2.728 12.998 2.640 1.00 0.00 C ATOM 0 H TRP A 34 2.167 10.983 -2.064 1.00 0.00 H new ATOM 0 HA TRP A 34 0.019 9.919 -0.386 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.207 11.809 -2.744 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.335 11.129 -2.263 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.908 13.992 -1.517 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.134 15.283 0.586 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.435 10.567 0.277 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -1.671 14.855 2.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.653 11.081 2.354 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -3.277 13.198 3.548 1.00 0.00 H new ATOM 483 N GLN A 35 0.920 8.677 -3.244 1.00 0.00 N ATOM 484 CA GLN A 35 0.718 7.571 -4.172 1.00 0.00 C ATOM 485 C GLN A 35 1.551 6.359 -3.766 1.00 0.00 C ATOM 486 O GLN A 35 2.202 6.364 -2.721 1.00 0.00 O ATOM 487 CB GLN A 35 1.078 7.999 -5.596 1.00 0.00 C ATOM 488 CG GLN A 35 0.263 9.177 -6.102 1.00 0.00 C ATOM 489 CD GLN A 35 0.555 9.510 -7.551 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.329 10.421 -7.848 1.00 0.00 O ATOM 491 NE2 GLN A 35 -0.063 8.771 -8.465 1.00 0.00 N ATOM 0 H GLN A 35 1.786 9.196 -3.389 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.335 7.292 -4.140 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.136 8.258 -5.632 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.934 7.153 -6.268 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.798 8.954 -5.991 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.471 10.050 -5.484 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.696 8.026 -8.175 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.096 8.948 -9.457 1.00 0.00 H new ATOM 500 N ARG A 36 1.525 5.324 -4.597 1.00 0.00 N ATOM 501 CA ARG A 36 2.277 4.105 -4.324 1.00 0.00 C ATOM 502 C ARG A 36 3.705 4.218 -4.850 1.00 0.00 C ATOM 503 O ARG A 36 3.943 4.329 -6.052 1.00 0.00 O ATOM 504 CB ARG A 36 1.583 2.899 -4.958 1.00 0.00 C ATOM 505 CG ARG A 36 2.302 1.583 -4.712 1.00 0.00 C ATOM 506 CD ARG A 36 1.473 0.398 -5.182 1.00 0.00 C ATOM 507 NE ARG A 36 1.405 0.319 -6.638 1.00 0.00 N ATOM 508 CZ ARG A 36 0.435 -0.305 -7.296 1.00 0.00 C ATOM 509 NH1 ARG A 36 -0.543 -0.902 -6.632 1.00 0.00 N ATOM 510 NH2 ARG A 36 0.443 -0.332 -8.623 1.00 0.00 N ATOM 0 H ARG A 36 0.991 5.304 -5.466 1.00 0.00 H new ATOM 0 HA ARG A 36 2.316 3.966 -3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.568 2.827 -4.567 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.499 3.062 -6.032 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.260 1.588 -5.233 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.518 1.478 -3.649 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.903 -0.523 -4.789 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.465 0.478 -4.776 1.00 0.00 H new ATOM 0 HE ARG A 36 2.143 0.768 -7.180 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.553 -0.883 -5.612 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.287 -1.380 -7.140 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.195 0.127 -9.138 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.302 -0.812 -9.128 1.00 0.00 H new ATOM 524 N PRO A 37 4.678 4.188 -3.927 1.00 0.00 N ATOM 525 CA PRO A 37 6.100 4.286 -4.274 1.00 0.00 C ATOM 526 C PRO A 37 6.608 3.041 -4.993 1.00 0.00 C ATOM 527 O PRO A 37 5.877 2.064 -5.158 1.00 0.00 O ATOM 528 CB PRO A 37 6.787 4.436 -2.915 1.00 0.00 C ATOM 529 CG PRO A 37 5.851 3.801 -1.945 1.00 0.00 C ATOM 530 CD PRO A 37 4.468 4.057 -2.476 1.00 0.00 C ATOM 0 HA PRO A 37 6.296 5.110 -4.960 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.760 3.944 -2.907 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.958 5.485 -2.672 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.044 2.732 -1.859 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.972 4.228 -0.949 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.789 3.237 -2.241 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.035 4.962 -2.049 1.00 0.00 H new ATOM 538 N THR A 38 7.866 3.081 -5.420 1.00 0.00 N ATOM 539 CA THR A 38 8.472 1.957 -6.122 1.00 0.00 C ATOM 540 C THR A 38 9.965 1.866 -5.829 1.00 0.00 C ATOM 541 O THR A 38 10.547 2.772 -5.231 1.00 0.00 O ATOM 542 CB THR A 38 8.264 2.067 -7.644 1.00 0.00 C ATOM 543 OG1 THR A 38 9.365 1.463 -8.334 1.00 0.00 O ATOM 544 CG2 THR A 38 8.130 3.522 -8.069 1.00 0.00 C ATOM 0 H THR A 38 8.486 3.881 -5.292 1.00 0.00 H new ATOM 0 HA THR A 38 7.978 1.055 -5.760 1.00 0.00 H new ATOM 0 HB THR A 38 7.343 1.544 -7.901 1.00 0.00 H new ATOM 0 HG1 THR A 38 9.224 1.536 -9.301 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.984 3.574 -9.148 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.274 3.971 -7.565 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.036 4.065 -7.799 1.00 0.00 H new ATOM 552 N TRP A 39 10.582 0.770 -6.256 1.00 0.00 N ATOM 553 CA TRP A 39 12.009 0.562 -6.041 1.00 0.00 C ATOM 554 C TRP A 39 12.715 0.230 -7.350 1.00 0.00 C ATOM 555 O TRP A 39 13.888 0.556 -7.535 1.00 0.00 O ATOM 556 CB TRP A 39 12.234 -0.561 -5.027 1.00 0.00 C ATOM 557 CG TRP A 39 12.036 -1.929 -5.603 1.00 0.00 C ATOM 558 CD1 TRP A 39 11.339 -2.250 -6.733 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.540 -3.163 -5.076 1.00 0.00 C ATOM 560 NE1 TRP A 39 11.379 -3.608 -6.940 1.00 0.00 N ATOM 561 CE2 TRP A 39 12.110 -4.189 -5.939 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.314 -3.497 -3.962 1.00 0.00 C ATOM 563 CZ2 TRP A 39 12.429 -5.527 -5.718 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.628 -4.825 -3.745 1.00 0.00 C ATOM 565 CH2 TRP A 39 13.187 -5.827 -4.619 1.00 0.00 C ATOM 0 H TRP A 39 10.116 0.011 -6.753 1.00 0.00 H new ATOM 0 HA TRP A 39 12.430 1.487 -5.648 1.00 0.00 H new ATOM 0 HB2 TRP A 39 13.246 -0.485 -4.630 1.00 0.00 H new ATOM 0 HB3 TRP A 39 11.551 -0.425 -4.188 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.831 -1.541 -7.370 1.00 0.00 H new ATOM 0 HE1 TRP A 39 10.936 -4.103 -7.714 1.00 0.00 H new ATOM 0 HE3 TRP A 39 13.660 -2.732 -3.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 12.090 -6.301 -6.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 14.224 -5.095 -2.886 1.00 0.00 H new ATOM 0 HH2 TRP A 39 13.450 -6.856 -4.422 1.00 0.00 H new TER 576 TRP A 39