USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 139:sc= 0.0037 (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 14 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 19 HIS : no HD1:sc= -0.252 X(o=-0.25,f=-0.012) 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 27 HIS : no HE2:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -107:sc= 1.1 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.193 -12.617 -8.144 1.00 0.00 N ATOM 2 CA GLY A 1 -18.337 -12.010 -7.141 1.00 0.00 C ATOM 3 C GLY A 1 -17.745 -13.031 -6.190 1.00 0.00 C ATOM 4 O GLY A 1 -18.432 -13.953 -5.751 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.037 -12.025 -8.285 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.673 -12.698 -9.041 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.483 -13.564 -7.826 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.531 -11.468 -7.635 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -18.911 -11.278 -6.572 1.00 0.00 H new ATOM 8 N SER A 2 -16.465 -12.867 -5.871 1.00 0.00 N ATOM 9 CA SER A 2 -15.778 -13.784 -4.970 1.00 0.00 C ATOM 10 C SER A 2 -14.810 -13.032 -4.063 1.00 0.00 C ATOM 11 O SER A 2 -14.104 -12.126 -4.506 1.00 0.00 O ATOM 12 CB SER A 2 -15.025 -14.849 -5.769 1.00 0.00 C ATOM 13 OG SER A 2 -13.858 -14.308 -6.366 1.00 0.00 O ATOM 0 H SER A 2 -15.883 -12.107 -6.224 1.00 0.00 H new ATOM 0 HA SER A 2 -16.528 -14.271 -4.346 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.752 -15.675 -5.113 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.677 -15.257 -6.541 1.00 0.00 H new ATOM 0 HG SER A 2 -13.393 -15.009 -6.870 1.00 0.00 H new ATOM 19 N SER A 3 -14.781 -13.415 -2.790 1.00 0.00 N ATOM 20 CA SER A 3 -13.902 -12.775 -1.818 1.00 0.00 C ATOM 21 C SER A 3 -12.561 -13.499 -1.739 1.00 0.00 C ATOM 22 O SER A 3 -12.373 -14.549 -2.352 1.00 0.00 O ATOM 23 CB SER A 3 -14.564 -12.751 -0.439 1.00 0.00 C ATOM 24 OG SER A 3 -14.106 -11.650 0.326 1.00 0.00 O ATOM 0 H SER A 3 -15.356 -14.166 -2.408 1.00 0.00 H new ATOM 0 HA SER A 3 -13.723 -11.751 -2.145 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.647 -12.694 -0.553 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.347 -13.680 0.088 1.00 0.00 H new ATOM 0 HG SER A 3 -14.545 -11.655 1.202 1.00 0.00 H new ATOM 30 N GLY A 4 -11.632 -12.929 -0.979 1.00 0.00 N ATOM 31 CA GLY A 4 -10.320 -13.531 -0.834 1.00 0.00 C ATOM 32 C GLY A 4 -9.276 -12.871 -1.714 1.00 0.00 C ATOM 33 O GLY A 4 -8.113 -12.756 -1.328 1.00 0.00 O ATOM 0 H GLY A 4 -11.764 -12.061 -0.461 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.007 -13.464 0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.381 -14.591 -1.081 1.00 0.00 H new ATOM 37 N SER A 5 -9.692 -12.438 -2.898 1.00 0.00 N ATOM 38 CA SER A 5 -8.784 -11.791 -3.838 1.00 0.00 C ATOM 39 C SER A 5 -8.490 -10.357 -3.409 1.00 0.00 C ATOM 40 O SER A 5 -7.359 -10.021 -3.059 1.00 0.00 O ATOM 41 CB SER A 5 -9.381 -11.801 -5.247 1.00 0.00 C ATOM 42 OG SER A 5 -8.627 -10.985 -6.126 1.00 0.00 O ATOM 0 H SER A 5 -10.653 -12.523 -3.230 1.00 0.00 H new ATOM 0 HA SER A 5 -7.848 -12.350 -3.844 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.408 -12.822 -5.627 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.411 -11.447 -5.211 1.00 0.00 H new ATOM 0 HG SER A 5 -9.028 -11.010 -7.020 1.00 0.00 H new ATOM 48 N SER A 6 -9.518 -9.515 -3.438 1.00 0.00 N ATOM 49 CA SER A 6 -9.371 -8.114 -3.056 1.00 0.00 C ATOM 50 C SER A 6 -8.739 -7.993 -1.673 1.00 0.00 C ATOM 51 O SER A 6 -8.779 -8.929 -0.875 1.00 0.00 O ATOM 52 CB SER A 6 -10.731 -7.414 -3.072 1.00 0.00 C ATOM 53 OG SER A 6 -11.645 -8.056 -2.199 1.00 0.00 O ATOM 0 H SER A 6 -10.462 -9.778 -3.722 1.00 0.00 H new ATOM 0 HA SER A 6 -8.714 -7.631 -3.780 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.611 -6.372 -2.776 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.131 -7.413 -4.086 1.00 0.00 H new ATOM 0 HG SER A 6 -12.506 -7.589 -2.226 1.00 0.00 H new ATOM 59 N GLY A 7 -8.155 -6.830 -1.396 1.00 0.00 N ATOM 60 CA GLY A 7 -7.523 -6.607 -0.109 1.00 0.00 C ATOM 61 C GLY A 7 -6.016 -6.485 -0.218 1.00 0.00 C ATOM 62 O GLY A 7 -5.502 -5.820 -1.117 1.00 0.00 O ATOM 0 H GLY A 7 -8.109 -6.040 -2.039 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.927 -5.699 0.338 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.771 -7.430 0.562 1.00 0.00 H new ATOM 66 N LEU A 8 -5.306 -7.126 0.705 1.00 0.00 N ATOM 67 CA LEU A 8 -3.847 -7.087 0.710 1.00 0.00 C ATOM 68 C LEU A 8 -3.270 -8.357 1.326 1.00 0.00 C ATOM 69 O LEU A 8 -3.932 -9.062 2.089 1.00 0.00 O ATOM 70 CB LEU A 8 -3.354 -5.862 1.482 1.00 0.00 C ATOM 71 CG LEU A 8 -3.401 -4.531 0.732 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.120 -3.374 1.677 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.411 -4.533 -0.423 1.00 0.00 C ATOM 0 H LEU A 8 -5.716 -7.678 1.458 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.506 -7.020 -0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.950 -5.766 2.390 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.326 -6.044 1.794 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.403 -4.403 0.323 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.158 -2.435 1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.870 -3.360 2.468 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.130 -3.496 2.117 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.459 -3.577 -0.945 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.403 -4.686 -0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.661 -5.337 -1.115 1.00 0.00 H new ATOM 85 N PRO A 9 -2.005 -8.656 0.993 1.00 0.00 N ATOM 86 CA PRO A 9 -1.311 -9.840 1.504 1.00 0.00 C ATOM 87 C PRO A 9 -0.995 -9.731 2.991 1.00 0.00 C ATOM 88 O PRO A 9 -1.119 -8.666 3.600 1.00 0.00 O ATOM 89 CB PRO A 9 -0.019 -9.877 0.684 1.00 0.00 C ATOM 90 CG PRO A 9 0.208 -8.462 0.274 1.00 0.00 C ATOM 91 CD PRO A 9 -1.158 -7.860 0.090 1.00 0.00 C ATOM 0 HA PRO A 9 -1.918 -10.740 1.408 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.815 -10.257 1.275 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.119 -10.530 -0.183 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.774 -7.922 1.033 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.785 -8.411 -0.650 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.170 -6.803 0.355 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.494 -7.933 -0.944 1.00 0.00 H new ATOM 99 N PRO A 10 -0.578 -10.854 3.595 1.00 0.00 N ATOM 100 CA PRO A 10 -0.235 -10.907 5.019 1.00 0.00 C ATOM 101 C PRO A 10 1.046 -10.145 5.336 1.00 0.00 C ATOM 102 O PRO A 10 2.132 -10.532 4.904 1.00 0.00 O ATOM 103 CB PRO A 10 -0.047 -12.404 5.281 1.00 0.00 C ATOM 104 CG PRO A 10 0.324 -12.977 3.957 1.00 0.00 C ATOM 105 CD PRO A 10 -0.409 -12.158 2.931 1.00 0.00 C ATOM 0 HA PRO A 10 -1.001 -10.444 5.641 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.733 -12.581 6.022 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.961 -12.856 5.666 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.401 -12.928 3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.040 -14.027 3.893 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.161 -12.068 2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.369 -12.604 2.671 1.00 0.00 H new ATOM 113 N GLY A 11 0.914 -9.061 6.092 1.00 0.00 N ATOM 114 CA GLY A 11 2.069 -8.263 6.454 1.00 0.00 C ATOM 115 C GLY A 11 1.978 -6.842 5.937 1.00 0.00 C ATOM 116 O GLY A 11 2.802 -5.994 6.280 1.00 0.00 O ATOM 0 H GLY A 11 0.026 -8.721 6.461 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.169 -8.246 7.539 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.970 -8.733 6.059 1.00 0.00 H new ATOM 120 N TRP A 12 0.974 -6.580 5.107 1.00 0.00 N ATOM 121 CA TRP A 12 0.778 -5.250 4.539 1.00 0.00 C ATOM 122 C TRP A 12 -0.471 -4.591 5.113 1.00 0.00 C ATOM 123 O TRP A 12 -1.491 -5.249 5.317 1.00 0.00 O ATOM 124 CB TRP A 12 0.672 -5.334 3.015 1.00 0.00 C ATOM 125 CG TRP A 12 1.994 -5.221 2.321 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.741 -6.242 1.808 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.727 -4.018 2.064 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.894 -5.747 1.247 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.909 -4.386 1.391 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.500 -2.666 2.336 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.857 -3.449 0.989 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.442 -1.739 1.937 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.608 -2.133 1.267 1.00 0.00 C ATOM 0 H TRP A 12 0.283 -7.270 4.812 1.00 0.00 H new ATOM 0 HA TRP A 12 1.641 -4.639 4.803 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.206 -6.281 2.742 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.014 -4.541 2.659 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.466 -7.286 1.839 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.620 -6.304 0.797 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.603 -2.352 2.849 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.758 -3.751 0.475 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.277 -0.692 2.145 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.324 -1.383 0.964 1.00 0.00 H new ATOM 144 N GLU A 13 -0.384 -3.290 5.370 1.00 0.00 N ATOM 145 CA GLU A 13 -1.509 -2.544 5.922 1.00 0.00 C ATOM 146 C GLU A 13 -2.111 -1.615 4.872 1.00 0.00 C ATOM 147 O GLU A 13 -1.614 -1.523 3.750 1.00 0.00 O ATOM 148 CB GLU A 13 -1.064 -1.734 7.142 1.00 0.00 C ATOM 149 CG GLU A 13 -2.104 -1.680 8.247 1.00 0.00 C ATOM 150 CD GLU A 13 -1.931 -2.791 9.266 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.393 -3.855 8.897 1.00 0.00 O ATOM 152 OE2 GLU A 13 -2.336 -2.596 10.431 1.00 0.00 O ATOM 0 H GLU A 13 0.453 -2.731 5.205 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.271 -3.260 6.230 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.146 -2.166 7.539 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.828 -0.718 6.827 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.042 -0.716 8.752 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.099 -1.747 7.808 1.00 0.00 H new ATOM 159 N GLN A 14 -3.186 -0.927 5.246 1.00 0.00 N ATOM 160 CA GLN A 14 -3.856 -0.005 4.338 1.00 0.00 C ATOM 161 C GLN A 14 -4.211 1.298 5.046 1.00 0.00 C ATOM 162 O GLN A 14 -4.987 1.305 6.001 1.00 0.00 O ATOM 163 CB GLN A 14 -5.122 -0.649 3.767 1.00 0.00 C ATOM 164 CG GLN A 14 -5.634 0.029 2.506 1.00 0.00 C ATOM 165 CD GLN A 14 -7.046 -0.392 2.150 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.544 -1.410 2.632 1.00 0.00 O ATOM 167 NE2 GLN A 14 -7.700 0.391 1.300 1.00 0.00 N ATOM 0 H GLN A 14 -3.611 -0.991 6.171 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.170 0.222 3.522 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.920 -1.698 3.549 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.905 -0.626 4.525 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.604 1.110 2.642 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.968 -0.206 1.676 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.249 1.225 0.925 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -8.653 0.158 1.022 1.00 0.00 H new ATOM 176 N ARG A 15 -3.636 2.399 4.573 1.00 0.00 N ATOM 177 CA ARG A 15 -3.890 3.708 5.163 1.00 0.00 C ATOM 178 C ARG A 15 -4.009 4.778 4.082 1.00 0.00 C ATOM 179 O ARG A 15 -3.724 4.526 2.910 1.00 0.00 O ATOM 180 CB ARG A 15 -2.771 4.076 6.140 1.00 0.00 C ATOM 181 CG ARG A 15 -2.643 3.116 7.310 1.00 0.00 C ATOM 182 CD ARG A 15 -1.779 3.698 8.417 1.00 0.00 C ATOM 183 NE ARG A 15 -1.707 2.814 9.578 1.00 0.00 N ATOM 184 CZ ARG A 15 -1.048 1.661 9.583 1.00 0.00 C ATOM 185 NH1 ARG A 15 -0.408 1.254 8.495 1.00 0.00 N ATOM 186 NH2 ARG A 15 -1.028 0.911 10.678 1.00 0.00 N ATOM 0 H ARG A 15 -2.991 2.411 3.783 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.834 3.658 5.705 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.824 4.106 5.600 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.951 5.080 6.523 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.633 2.886 7.703 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.211 2.177 6.965 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.774 3.878 8.036 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.182 4.664 8.721 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.189 3.098 10.431 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.421 1.827 7.651 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.097 0.368 8.502 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.519 1.220 11.517 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.522 0.026 10.681 1.00 0.00 H new ATOM 200 N VAL A 16 -4.432 5.972 4.483 1.00 0.00 N ATOM 201 CA VAL A 16 -4.587 7.081 3.549 1.00 0.00 C ATOM 202 C VAL A 16 -3.991 8.364 4.115 1.00 0.00 C ATOM 203 O VAL A 16 -3.966 8.567 5.329 1.00 0.00 O ATOM 204 CB VAL A 16 -6.071 7.323 3.209 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.201 8.350 2.093 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.749 6.018 2.824 1.00 0.00 C ATOM 0 H VAL A 16 -4.674 6.196 5.448 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.052 6.807 2.639 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.570 7.717 4.095 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.255 8.509 1.866 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.753 9.291 2.411 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.689 7.986 1.202 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.796 6.208 2.587 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.251 5.593 1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.687 5.316 3.656 1.00 0.00 H new ATOM 216 N ASP A 17 -3.510 9.228 3.227 1.00 0.00 N ATOM 217 CA ASP A 17 -2.914 10.495 3.638 1.00 0.00 C ATOM 218 C ASP A 17 -3.951 11.612 3.629 1.00 0.00 C ATOM 219 O ASP A 17 -5.132 11.373 3.376 1.00 0.00 O ATOM 220 CB ASP A 17 -1.748 10.856 2.716 1.00 0.00 C ATOM 221 CG ASP A 17 -2.189 11.066 1.281 1.00 0.00 C ATOM 222 OD1 ASP A 17 -3.379 10.830 0.985 1.00 0.00 O ATOM 223 OD2 ASP A 17 -1.343 11.465 0.453 1.00 0.00 O ATOM 0 H ASP A 17 -3.521 9.074 2.219 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.541 10.380 4.656 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.267 11.763 3.082 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.001 10.063 2.751 1.00 0.00 H new ATOM 228 N GLN A 18 -3.503 12.832 3.906 1.00 0.00 N ATOM 229 CA GLN A 18 -4.394 13.986 3.932 1.00 0.00 C ATOM 230 C GLN A 18 -4.697 14.471 2.519 1.00 0.00 C ATOM 231 O GLN A 18 -5.463 15.417 2.326 1.00 0.00 O ATOM 232 CB GLN A 18 -3.772 15.119 4.750 1.00 0.00 C ATOM 233 CG GLN A 18 -2.576 15.770 4.076 1.00 0.00 C ATOM 234 CD GLN A 18 -1.689 16.516 5.053 1.00 0.00 C ATOM 235 OE1 GLN A 18 -2.096 16.812 6.177 1.00 0.00 O ATOM 236 NE2 GLN A 18 -0.469 16.824 4.630 1.00 0.00 N ATOM 0 H GLN A 18 -2.528 13.047 4.116 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.330 13.680 4.400 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.531 15.879 4.938 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.464 14.729 5.720 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.988 15.004 3.569 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.927 16.461 3.310 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.173 16.559 3.691 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.172 17.325 5.244 1.00 0.00 H new ATOM 245 N HIS A 19 -4.092 13.817 1.531 1.00 0.00 N ATOM 246 CA HIS A 19 -4.297 14.181 0.135 1.00 0.00 C ATOM 247 C HIS A 19 -5.411 13.343 -0.488 1.00 0.00 C ATOM 248 O HIS A 19 -6.085 13.783 -1.419 1.00 0.00 O ATOM 249 CB HIS A 19 -3.002 14.000 -0.658 1.00 0.00 C ATOM 250 CG HIS A 19 -1.835 14.738 -0.078 1.00 0.00 C ATOM 251 ND1 HIS A 19 -1.324 15.891 -0.632 1.00 0.00 N ATOM 252 CD2 HIS A 19 -1.082 14.481 1.017 1.00 0.00 C ATOM 253 CE1 HIS A 19 -0.303 16.311 0.095 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.136 15.474 1.102 1.00 0.00 N ATOM 0 H HIS A 19 -3.456 13.032 1.673 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.592 15.230 0.099 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.761 12.938 -0.707 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.163 14.338 -1.682 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.202 13.651 1.697 1.00 0.00 H new ATOM 0 HE1 HIS A 19 0.293 17.190 -0.102 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.579 15.552 1.825 1.00 0.00 H new ATOM 262 N GLY A 20 -5.596 12.135 0.033 1.00 0.00 N ATOM 263 CA GLY A 20 -6.628 11.255 -0.484 1.00 0.00 C ATOM 264 C GLY A 20 -6.059 10.110 -1.298 1.00 0.00 C ATOM 265 O GLY A 20 -6.789 9.432 -2.022 1.00 0.00 O ATOM 0 H GLY A 20 -5.050 11.749 0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.208 10.853 0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.315 11.831 -1.104 1.00 0.00 H new ATOM 269 N ARG A 21 -4.753 9.897 -1.183 1.00 0.00 N ATOM 270 CA ARG A 21 -4.086 8.829 -1.917 1.00 0.00 C ATOM 271 C ARG A 21 -3.873 7.607 -1.028 1.00 0.00 C ATOM 272 O ARG A 21 -3.176 7.679 -0.015 1.00 0.00 O ATOM 273 CB ARG A 21 -2.742 9.317 -2.462 1.00 0.00 C ATOM 274 CG ARG A 21 -2.872 10.282 -3.629 1.00 0.00 C ATOM 275 CD ARG A 21 -1.705 10.147 -4.596 1.00 0.00 C ATOM 276 NE ARG A 21 -1.978 9.175 -5.652 1.00 0.00 N ATOM 277 CZ ARG A 21 -1.072 8.782 -6.541 1.00 0.00 C ATOM 278 NH1 ARG A 21 0.157 9.275 -6.501 1.00 0.00 N ATOM 279 NH2 ARG A 21 -1.396 7.895 -7.472 1.00 0.00 N ATOM 0 H ARG A 21 -4.135 10.450 -0.588 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.726 8.542 -2.751 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.189 9.804 -1.659 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.153 8.456 -2.778 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.807 10.093 -4.157 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.919 11.304 -3.254 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.491 11.118 -5.043 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.813 9.845 -4.047 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.915 8.776 -5.710 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.410 9.958 -5.787 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.851 8.972 -7.185 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.341 7.514 -7.506 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.700 7.594 -8.154 1.00 0.00 H new ATOM 293 N VAL A 22 -4.480 6.489 -1.412 1.00 0.00 N ATOM 294 CA VAL A 22 -4.355 5.253 -0.649 1.00 0.00 C ATOM 295 C VAL A 22 -2.939 4.695 -0.732 1.00 0.00 C ATOM 296 O VAL A 22 -2.330 4.674 -1.801 1.00 0.00 O ATOM 297 CB VAL A 22 -5.346 4.184 -1.149 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.129 2.870 -0.414 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.778 4.667 -0.984 1.00 0.00 C ATOM 0 H VAL A 22 -5.063 6.414 -2.246 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.585 5.497 0.388 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.165 4.013 -2.210 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.838 2.127 -0.780 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.112 2.519 -0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.282 3.021 0.655 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.464 3.900 -1.342 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.975 4.867 0.069 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.923 5.581 -1.561 1.00 0.00 H new ATOM 309 N TYR A 23 -2.421 4.243 0.405 1.00 0.00 N ATOM 310 CA TYR A 23 -1.073 3.687 0.462 1.00 0.00 C ATOM 311 C TYR A 23 -0.986 2.580 1.508 1.00 0.00 C ATOM 312 O TYR A 23 -1.612 2.658 2.565 1.00 0.00 O ATOM 313 CB TYR A 23 -0.059 4.786 0.780 1.00 0.00 C ATOM 314 CG TYR A 23 -0.183 5.339 2.183 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.395 4.684 3.262 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.880 6.516 2.425 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.283 5.186 4.545 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.996 7.025 3.705 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.414 6.358 4.761 1.00 0.00 C ATOM 320 OH TYR A 23 -0.527 6.860 6.037 1.00 0.00 O ATOM 0 H TYR A 23 -2.913 4.250 1.299 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.841 3.260 -0.514 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.947 4.391 0.642 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.182 5.600 0.066 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.941 3.767 3.096 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.338 7.042 1.600 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.738 4.664 5.374 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.541 7.942 3.877 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.047 7.691 6.017 1.00 0.00 H new ATOM 330 N TYR A 24 -0.203 1.551 1.206 1.00 0.00 N ATOM 331 CA TYR A 24 -0.032 0.426 2.118 1.00 0.00 C ATOM 332 C TYR A 24 1.224 0.596 2.965 1.00 0.00 C ATOM 333 O TYR A 24 2.169 1.277 2.565 1.00 0.00 O ATOM 334 CB TYR A 24 0.040 -0.886 1.335 1.00 0.00 C ATOM 335 CG TYR A 24 -1.019 -1.012 0.263 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.305 -0.529 0.471 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.733 -1.613 -0.956 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.277 -0.642 -0.505 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.699 -1.729 -1.939 1.00 0.00 C ATOM 340 CZ TYR A 24 -2.968 -1.241 -1.708 1.00 0.00 C ATOM 341 OH TYR A 24 -3.932 -1.356 -2.684 1.00 0.00 O ATOM 0 H TYR A 24 0.324 1.472 0.336 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.895 0.397 2.784 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.024 -0.970 0.873 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.058 -1.720 2.030 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.549 -0.057 1.411 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.260 -1.996 -1.139 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.273 -0.263 -0.327 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.461 -2.199 -2.882 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.551 -1.801 -3.470 1.00 0.00 H new ATOM 351 N VAL A 25 1.229 -0.029 4.137 1.00 0.00 N ATOM 352 CA VAL A 25 2.371 0.051 5.042 1.00 0.00 C ATOM 353 C VAL A 25 2.813 -1.338 5.492 1.00 0.00 C ATOM 354 O VAL A 25 2.041 -2.081 6.095 1.00 0.00 O ATOM 355 CB VAL A 25 2.045 0.901 6.284 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.306 1.184 7.084 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.359 2.197 5.877 1.00 0.00 C ATOM 0 H VAL A 25 0.456 -0.597 4.483 1.00 0.00 H new ATOM 0 HA VAL A 25 3.181 0.526 4.489 1.00 0.00 H new ATOM 0 HB VAL A 25 1.361 0.338 6.919 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.055 1.786 7.958 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.751 0.243 7.407 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.018 1.727 6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.136 2.786 6.767 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.017 2.767 5.221 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.432 1.968 5.351 1.00 0.00 H new ATOM 367 N ASP A 26 4.061 -1.679 5.194 1.00 0.00 N ATOM 368 CA ASP A 26 4.609 -2.977 5.569 1.00 0.00 C ATOM 369 C ASP A 26 5.268 -2.913 6.942 1.00 0.00 C ATOM 370 O ASP A 26 6.172 -2.107 7.172 1.00 0.00 O ATOM 371 CB ASP A 26 5.623 -3.448 4.525 1.00 0.00 C ATOM 372 CG ASP A 26 5.861 -4.945 4.583 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.731 -5.524 5.682 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.175 -5.536 3.530 1.00 0.00 O ATOM 0 H ASP A 26 4.713 -1.075 4.694 1.00 0.00 H new ATOM 0 HA ASP A 26 3.787 -3.691 5.614 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.268 -3.178 3.530 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.568 -2.927 4.679 1.00 0.00 H new ATOM 379 N HIS A 27 4.810 -3.766 7.856 1.00 0.00 N ATOM 380 CA HIS A 27 5.356 -3.804 9.207 1.00 0.00 C ATOM 381 C HIS A 27 6.630 -4.641 9.255 1.00 0.00 C ATOM 382 O HIS A 27 7.338 -4.655 10.262 1.00 0.00 O ATOM 383 CB HIS A 27 4.322 -4.373 10.179 1.00 0.00 C ATOM 384 CG HIS A 27 3.138 -3.479 10.387 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.201 -2.297 11.092 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.855 -3.601 9.972 1.00 0.00 C ATOM 387 CE1 HIS A 27 2.009 -1.730 11.105 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.174 -2.501 10.432 1.00 0.00 N ATOM 0 H HIS A 27 4.063 -4.439 7.684 1.00 0.00 H new ATOM 0 HA HIS A 27 5.602 -2.784 9.503 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.977 -5.337 9.806 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.802 -4.556 11.140 1.00 0.00 H new ATOM 0 HD1 HIS A 27 4.038 -1.919 11.535 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.444 -4.412 9.388 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.759 -0.795 11.584 1.00 0.00 H new ATOM 396 N VAL A 28 6.917 -5.337 8.159 1.00 0.00 N ATOM 397 CA VAL A 28 8.108 -6.176 8.076 1.00 0.00 C ATOM 398 C VAL A 28 9.209 -5.488 7.275 1.00 0.00 C ATOM 399 O VAL A 28 10.390 -5.615 7.593 1.00 0.00 O ATOM 400 CB VAL A 28 7.790 -7.536 7.429 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.997 -8.458 7.507 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.578 -8.173 8.093 1.00 0.00 C ATOM 0 H VAL A 28 6.342 -5.337 7.317 1.00 0.00 H new ATOM 0 HA VAL A 28 8.454 -6.340 9.097 1.00 0.00 H new ATOM 0 HB VAL A 28 7.554 -7.372 6.378 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.754 -9.415 7.045 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.837 -8.004 6.981 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.266 -8.617 8.551 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.368 -9.134 7.622 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.782 -8.325 9.153 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.715 -7.517 7.980 1.00 0.00 H new ATOM 412 N GLU A 29 8.811 -4.762 6.237 1.00 0.00 N ATOM 413 CA GLU A 29 9.766 -4.054 5.390 1.00 0.00 C ATOM 414 C GLU A 29 9.856 -2.583 5.782 1.00 0.00 C ATOM 415 O GLU A 29 10.830 -1.902 5.466 1.00 0.00 O ATOM 416 CB GLU A 29 9.365 -4.178 3.919 1.00 0.00 C ATOM 417 CG GLU A 29 9.858 -5.457 3.259 1.00 0.00 C ATOM 418 CD GLU A 29 11.323 -5.388 2.876 1.00 0.00 C ATOM 419 OE1 GLU A 29 11.623 -4.916 1.760 1.00 0.00 O ATOM 420 OE2 GLU A 29 12.170 -5.808 3.694 1.00 0.00 O ATOM 0 H GLU A 29 7.836 -4.648 5.961 1.00 0.00 H new ATOM 0 HA GLU A 29 10.746 -4.510 5.532 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.279 -4.135 3.842 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.757 -3.322 3.371 1.00 0.00 H new ATOM 0 HG2 GLU A 29 9.703 -6.295 3.938 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.262 -5.655 2.368 1.00 0.00 H new ATOM 427 N LYS A 30 8.829 -2.097 6.474 1.00 0.00 N ATOM 428 CA LYS A 30 8.789 -0.707 6.910 1.00 0.00 C ATOM 429 C LYS A 30 8.895 0.241 5.719 1.00 0.00 C ATOM 430 O LYS A 30 9.766 1.110 5.681 1.00 0.00 O ATOM 431 CB LYS A 30 9.924 -0.429 7.898 1.00 0.00 C ATOM 432 CG LYS A 30 9.704 -1.051 9.267 1.00 0.00 C ATOM 433 CD LYS A 30 8.827 -0.172 10.144 1.00 0.00 C ATOM 434 CE LYS A 30 9.614 0.988 10.735 1.00 0.00 C ATOM 435 NZ LYS A 30 8.727 2.120 11.119 1.00 0.00 N ATOM 0 H LYS A 30 8.014 -2.647 6.744 1.00 0.00 H new ATOM 0 HA LYS A 30 7.833 -0.535 7.405 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.858 -0.807 7.482 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.040 0.649 8.012 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.240 -2.031 9.152 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.666 -1.209 9.755 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.994 0.214 9.556 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.399 -0.770 10.949 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.165 0.645 11.611 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.351 1.334 10.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.300 2.891 11.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.220 2.464 10.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.040 1.797 11.829 1.00 0.00 H new ATOM 449 N ARG A 31 8.001 0.069 4.751 1.00 0.00 N ATOM 450 CA ARG A 31 7.994 0.909 3.560 1.00 0.00 C ATOM 451 C ARG A 31 6.583 1.399 3.249 1.00 0.00 C ATOM 452 O ARG A 31 5.596 0.731 3.565 1.00 0.00 O ATOM 453 CB ARG A 31 8.553 0.138 2.362 1.00 0.00 C ATOM 454 CG ARG A 31 7.924 -1.232 2.173 1.00 0.00 C ATOM 455 CD ARG A 31 8.290 -1.831 0.823 1.00 0.00 C ATOM 456 NE ARG A 31 9.735 -1.926 0.641 1.00 0.00 N ATOM 457 CZ ARG A 31 10.308 -2.434 -0.445 1.00 0.00 C ATOM 458 NH1 ARG A 31 9.559 -2.890 -1.440 1.00 0.00 N ATOM 459 NH2 ARG A 31 11.631 -2.486 -0.538 1.00 0.00 N ATOM 0 H ARG A 31 7.272 -0.644 4.768 1.00 0.00 H new ATOM 0 HA ARG A 31 8.627 1.775 3.753 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.399 0.727 1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.629 0.020 2.487 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.254 -1.898 2.970 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.840 -1.150 2.254 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.847 -2.823 0.735 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.864 -1.220 0.028 1.00 0.00 H new ATOM 0 HE ARG A 31 10.338 -1.584 1.389 1.00 0.00 H new ATOM 0 HH11 ARG A 31 8.542 -2.851 -1.372 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.000 -3.280 -2.273 1.00 0.00 H new ATOM 0 HH21 ARG A 31 12.210 -2.136 0.225 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.069 -2.876 -1.373 1.00 0.00 H new ATOM 473 N THR A 32 6.491 2.571 2.627 1.00 0.00 N ATOM 474 CA THR A 32 5.202 3.151 2.275 1.00 0.00 C ATOM 475 C THR A 32 5.058 3.292 0.765 1.00 0.00 C ATOM 476 O THR A 32 5.946 3.818 0.090 1.00 0.00 O ATOM 477 CB THR A 32 5.010 4.532 2.929 1.00 0.00 C ATOM 478 OG1 THR A 32 6.272 5.198 3.047 1.00 0.00 O ATOM 479 CG2 THR A 32 4.371 4.395 4.302 1.00 0.00 C ATOM 0 H THR A 32 7.295 3.137 2.357 1.00 0.00 H new ATOM 0 HA THR A 32 4.436 2.471 2.649 1.00 0.00 H new ATOM 0 HB THR A 32 4.348 5.122 2.295 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.141 6.076 3.462 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.245 5.383 4.745 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.398 3.915 4.204 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.012 3.789 4.943 1.00 0.00 H new ATOM 487 N THR A 33 3.932 2.823 0.234 1.00 0.00 N ATOM 488 CA THR A 33 3.671 2.896 -1.197 1.00 0.00 C ATOM 489 C THR A 33 2.191 3.132 -1.476 1.00 0.00 C ATOM 490 O THR A 33 1.327 2.510 -0.858 1.00 0.00 O ATOM 491 CB THR A 33 4.119 1.609 -1.916 1.00 0.00 C ATOM 492 OG1 THR A 33 3.671 1.629 -3.277 1.00 0.00 O ATOM 493 CG2 THR A 33 3.568 0.378 -1.215 1.00 0.00 C ATOM 0 H THR A 33 3.186 2.388 0.776 1.00 0.00 H new ATOM 0 HA THR A 33 4.248 3.738 -1.580 1.00 0.00 H new ATOM 0 HB THR A 33 5.208 1.565 -1.891 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.933 0.994 -3.388 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.898 -0.518 -1.741 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.932 0.351 -0.188 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.479 0.417 -1.213 1.00 0.00 H new ATOM 501 N TRP A 34 1.906 4.032 -2.408 1.00 0.00 N ATOM 502 CA TRP A 34 0.529 4.350 -2.767 1.00 0.00 C ATOM 503 C TRP A 34 -0.111 3.200 -3.537 1.00 0.00 C ATOM 504 O TRP A 34 -1.337 3.097 -3.611 1.00 0.00 O ATOM 505 CB TRP A 34 0.480 5.629 -3.606 1.00 0.00 C ATOM 506 CG TRP A 34 1.321 6.738 -3.046 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.589 7.074 -3.422 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.951 7.653 -2.009 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.032 8.143 -2.681 1.00 0.00 N ATOM 510 CE2 TRP A 34 2.045 8.518 -1.809 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.198 7.828 -1.232 1.00 0.00 C ATOM 512 CZ2 TRP A 34 2.022 9.540 -0.862 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.219 8.842 -0.294 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.884 9.686 -0.116 1.00 0.00 C ATOM 0 H TRP A 34 2.610 4.555 -2.929 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.033 4.506 -1.846 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.815 5.404 -4.619 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.553 5.968 -3.680 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.161 6.573 -4.189 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.947 8.585 -2.767 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.054 7.182 -1.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.871 10.193 -0.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.101 8.986 0.312 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.836 10.469 0.626 1.00 0.00 H new ATOM 525 N ASP A 35 0.723 2.339 -4.107 1.00 0.00 N ATOM 526 CA ASP A 35 0.237 1.194 -4.870 1.00 0.00 C ATOM 527 C ASP A 35 0.735 -0.114 -4.264 1.00 0.00 C ATOM 528 O ASP A 35 1.457 -0.113 -3.266 1.00 0.00 O ATOM 529 CB ASP A 35 0.685 1.299 -6.328 1.00 0.00 C ATOM 530 CG ASP A 35 0.489 2.691 -6.897 1.00 0.00 C ATOM 531 OD1 ASP A 35 -0.660 3.177 -6.888 1.00 0.00 O ATOM 532 OD2 ASP A 35 1.486 3.292 -7.349 1.00 0.00 O ATOM 0 H ASP A 35 1.739 2.411 -4.056 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.852 1.199 -4.832 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.737 1.025 -6.402 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.126 0.582 -6.929 1.00 0.00 H new ATOM 537 N ARG A 36 0.345 -1.229 -4.873 1.00 0.00 N ATOM 538 CA ARG A 36 0.751 -2.544 -4.393 1.00 0.00 C ATOM 539 C ARG A 36 2.268 -2.702 -4.455 1.00 0.00 C ATOM 540 O ARG A 36 2.964 -1.982 -5.171 1.00 0.00 O ATOM 541 CB ARG A 36 0.079 -3.643 -5.218 1.00 0.00 C ATOM 542 CG ARG A 36 -1.295 -4.038 -4.703 1.00 0.00 C ATOM 543 CD ARG A 36 -1.998 -4.986 -5.663 1.00 0.00 C ATOM 544 NE ARG A 36 -1.239 -6.214 -5.875 1.00 0.00 N ATOM 545 CZ ARG A 36 -1.591 -7.156 -6.742 1.00 0.00 C ATOM 546 NH1 ARG A 36 -2.685 -7.010 -7.476 1.00 0.00 N ATOM 547 NH2 ARG A 36 -0.847 -8.247 -6.879 1.00 0.00 N ATOM 0 H ARG A 36 -0.252 -1.248 -5.700 1.00 0.00 H new ATOM 0 HA ARG A 36 0.436 -2.636 -3.354 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.013 -3.306 -6.250 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.721 -4.524 -5.226 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.196 -4.514 -3.727 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.903 -3.144 -4.562 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.984 -5.233 -5.271 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.151 -4.485 -6.619 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.391 -6.357 -5.327 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.259 -6.173 -7.376 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.953 -7.735 -8.141 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.003 -8.363 -6.318 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.119 -8.969 -7.546 1.00 0.00 H new ATOM 561 N PRO A 37 2.794 -3.667 -3.686 1.00 0.00 N ATOM 562 CA PRO A 37 4.234 -3.942 -3.636 1.00 0.00 C ATOM 563 C PRO A 37 4.752 -4.556 -4.932 1.00 0.00 C ATOM 564 O PRO A 37 4.887 -5.774 -5.042 1.00 0.00 O ATOM 565 CB PRO A 37 4.364 -4.939 -2.482 1.00 0.00 C ATOM 566 CG PRO A 37 3.033 -5.605 -2.404 1.00 0.00 C ATOM 567 CD PRO A 37 2.026 -4.563 -2.807 1.00 0.00 C ATOM 0 HA PRO A 37 4.819 -3.032 -3.499 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.158 -5.662 -2.671 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.609 -4.433 -1.548 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.989 -6.468 -3.068 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.837 -5.968 -1.395 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.177 -5.005 -3.328 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.628 -4.033 -1.942 1.00 0.00 H new ATOM 575 N SER A 38 5.040 -3.705 -5.911 1.00 0.00 N ATOM 576 CA SER A 38 5.540 -4.164 -7.201 1.00 0.00 C ATOM 577 C SER A 38 6.989 -3.734 -7.407 1.00 0.00 C ATOM 578 O SER A 38 7.337 -3.154 -8.435 1.00 0.00 O ATOM 579 CB SER A 38 4.668 -3.618 -8.335 1.00 0.00 C ATOM 580 OG SER A 38 4.773 -4.427 -9.493 1.00 0.00 O ATOM 0 H SER A 38 4.936 -2.693 -5.835 1.00 0.00 H new ATOM 0 HA SER A 38 5.497 -5.253 -7.212 1.00 0.00 H new ATOM 0 HB2 SER A 38 3.628 -3.575 -8.010 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.970 -2.598 -8.572 1.00 0.00 H new ATOM 0 HG SER A 38 4.206 -4.058 -10.202 1.00 0.00 H new ATOM 586 N GLY A 39 7.832 -4.024 -6.420 1.00 0.00 N ATOM 587 CA GLY A 39 9.234 -3.659 -6.511 1.00 0.00 C ATOM 588 C GLY A 39 9.545 -2.367 -5.782 1.00 0.00 C ATOM 589 O GLY A 39 8.674 -1.750 -5.169 1.00 0.00 O ATOM 0 H GLY A 39 7.569 -4.505 -5.560 1.00 0.00 H new ATOM 0 HA2 GLY A 39 9.843 -4.462 -6.096 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.512 -3.557 -7.560 1.00 0.00 H new ATOM 593 N PRO A 40 10.815 -1.941 -5.844 1.00 0.00 N ATOM 594 CA PRO A 40 11.269 -0.709 -5.191 1.00 0.00 C ATOM 595 C PRO A 40 10.712 0.542 -5.861 1.00 0.00 C ATOM 596 O PRO A 40 10.889 0.746 -7.061 1.00 0.00 O ATOM 597 CB PRO A 40 12.790 -0.767 -5.345 1.00 0.00 C ATOM 598 CG PRO A 40 13.019 -1.615 -6.548 1.00 0.00 C ATOM 599 CD PRO A 40 11.905 -2.625 -6.559 1.00 0.00 C ATOM 0 HA PRO A 40 10.934 -0.649 -4.156 1.00 0.00 H new ATOM 0 HB2 PRO A 40 13.212 0.229 -5.477 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.261 -1.198 -4.462 1.00 0.00 H new ATOM 0 HG2 PRO A 40 13.010 -1.014 -7.457 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.991 -2.106 -6.500 1.00 0.00 H new ATOM 0 HD2 PRO A 40 11.614 -2.891 -7.575 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.196 -3.549 -6.059 1.00 0.00 H new ATOM 607 N SER A 41 10.041 1.379 -5.077 1.00 0.00 N ATOM 608 CA SER A 41 9.454 2.609 -5.596 1.00 0.00 C ATOM 609 C SER A 41 10.525 3.679 -5.791 1.00 0.00 C ATOM 610 O SER A 41 10.628 4.279 -6.861 1.00 0.00 O ATOM 611 CB SER A 41 8.371 3.123 -4.645 1.00 0.00 C ATOM 612 OG SER A 41 7.397 2.126 -4.394 1.00 0.00 O ATOM 0 H SER A 41 9.890 1.228 -4.080 1.00 0.00 H new ATOM 0 HA SER A 41 9.003 2.389 -6.563 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.826 3.435 -3.705 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.893 4.003 -5.075 1.00 0.00 H new ATOM 0 HG SER A 41 6.718 2.479 -3.782 1.00 0.00 H new ATOM 618 N SER A 42 11.317 3.913 -4.751 1.00 0.00 N ATOM 619 CA SER A 42 12.377 4.912 -4.805 1.00 0.00 C ATOM 620 C SER A 42 13.267 4.830 -3.568 1.00 0.00 C ATOM 621 O SER A 42 12.786 4.612 -2.458 1.00 0.00 O ATOM 622 CB SER A 42 11.779 6.315 -4.926 1.00 0.00 C ATOM 623 OG SER A 42 11.378 6.808 -3.660 1.00 0.00 O ATOM 0 H SER A 42 11.245 3.424 -3.859 1.00 0.00 H new ATOM 0 HA SER A 42 12.989 4.709 -5.684 1.00 0.00 H new ATOM 0 HB2 SER A 42 12.513 6.990 -5.367 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.922 6.292 -5.599 1.00 0.00 H new ATOM 0 HG SER A 42 11.001 7.707 -3.763 1.00 0.00 H new ATOM 629 N GLY A 43 14.568 5.009 -3.771 1.00 0.00 N ATOM 630 CA GLY A 43 15.506 4.950 -2.664 1.00 0.00 C ATOM 631 C GLY A 43 15.704 3.541 -2.145 1.00 0.00 C ATOM 632 O GLY A 43 16.638 2.868 -2.579 1.00 0.00 O ATOM 0 H GLY A 43 14.990 5.194 -4.681 1.00 0.00 H new ATOM 0 HA2 GLY A 43 16.466 5.354 -2.984 1.00 0.00 H new ATOM 0 HA3 GLY A 43 15.147 5.585 -1.854 1.00 0.00 H new TER 636 GLY A 43