USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 231 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 22 SER OG : rot 160:sc= -0.0644 USER MOD Set 1.2: A 25 HIS : no HE2:sc= 0.209 K(o=0.14,f=-0.83) USER MOD Single : A 1 GLU N :NH3+ 157:sc= 0.0407 (180deg=0.0188) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.165 USER MOD Single : A 13 GLN : amide:sc= -1.75 K(o=-1.8,f=-0.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0067) USER MOD Single : A 33 THR OG1 : rot -40:sc= -0.656 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.465 0.104 0.166 1.00 32.14 N ATOM 2 CA GLU A 1 2.132 0.053 -1.129 1.00 54.54 C ATOM 3 C GLU A 1 1.906 1.346 -1.908 1.00 3.51 C ATOM 4 O GLU A 1 0.905 2.036 -1.712 1.00 60.02 O ATOM 5 CB GLU A 1 1.625 -1.139 -1.943 1.00 34.33 C ATOM 6 CG GLU A 1 2.686 -2.196 -2.200 1.00 41.55 C ATOM 7 CD GLU A 1 2.836 -3.166 -1.045 1.00 3.10 C ATOM 8 OE1 GLU A 1 2.209 -2.933 0.010 1.00 43.12 O ATOM 9 OE2 GLU A 1 3.580 -4.157 -1.195 1.00 23.31 O ATOM 0 H1 GLU A 1 1.291 -0.864 0.505 1.00 32.14 H new ATOM 0 H2 GLU A 1 2.069 0.606 0.848 1.00 32.14 H new ATOM 0 H3 GLU A 1 0.559 0.606 0.070 1.00 32.14 H new ATOM 0 HA GLU A 1 3.201 -0.064 -0.953 1.00 54.54 H new ATOM 0 HB2 GLU A 1 0.787 -1.597 -1.417 1.00 34.33 H new ATOM 0 HB3 GLU A 1 1.243 -0.780 -2.899 1.00 34.33 H new ATOM 0 HG2 GLU A 1 2.430 -2.750 -3.103 1.00 41.55 H new ATOM 0 HG3 GLU A 1 3.643 -1.707 -2.386 1.00 41.55 H new ATOM 16 N CYS A 2 2.845 1.669 -2.791 1.00 40.51 N ATOM 17 CA CYS A 2 2.752 2.879 -3.599 1.00 54.32 C ATOM 18 C CYS A 2 1.758 2.694 -4.742 1.00 54.53 C ATOM 19 O CYS A 2 1.585 1.589 -5.256 1.00 45.12 O ATOM 20 CB CYS A 2 4.126 3.251 -4.159 1.00 50.20 C ATOM 21 SG CYS A 2 4.714 2.145 -5.482 1.00 1.51 S ATOM 0 H CYS A 2 3.680 1.109 -2.965 1.00 40.51 H new ATOM 0 HA CYS A 2 2.397 3.687 -2.959 1.00 54.32 H new ATOM 0 HB2 CYS A 2 4.086 4.270 -4.543 1.00 50.20 H new ATOM 0 HB3 CYS A 2 4.852 3.245 -3.346 1.00 50.20 H new ATOM 26 N ARG A 3 1.107 3.785 -5.135 1.00 34.51 N ATOM 27 CA ARG A 3 0.129 3.743 -6.216 1.00 64.01 C ATOM 28 C ARG A 3 0.757 4.189 -7.533 1.00 51.25 C ATOM 29 O ARG A 3 1.770 4.889 -7.545 1.00 30.13 O ATOM 30 CB ARG A 3 -1.070 4.633 -5.883 1.00 23.52 C ATOM 31 CG ARG A 3 -1.722 4.302 -4.550 1.00 61.44 C ATOM 32 CD ARG A 3 -3.176 3.893 -4.728 1.00 62.11 C ATOM 33 NE ARG A 3 -3.320 2.767 -5.647 1.00 44.24 N ATOM 34 CZ ARG A 3 -2.983 1.520 -5.340 1.00 34.55 C ATOM 35 NH1 ARG A 3 -2.487 1.239 -4.142 1.00 51.35 N ATOM 36 NH2 ARG A 3 -3.144 0.549 -6.230 1.00 21.10 N ATOM 0 H ARG A 3 1.239 4.708 -4.721 1.00 34.51 H new ATOM 0 HA ARG A 3 -0.211 2.713 -6.325 1.00 64.01 H new ATOM 0 HB2 ARG A 3 -0.747 5.674 -5.871 1.00 23.52 H new ATOM 0 HB3 ARG A 3 -1.813 4.539 -6.675 1.00 23.52 H new ATOM 0 HG2 ARG A 3 -1.173 3.495 -4.065 1.00 61.44 H new ATOM 0 HG3 ARG A 3 -1.664 5.168 -3.890 1.00 61.44 H new ATOM 0 HD2 ARG A 3 -3.599 3.626 -3.759 1.00 62.11 H new ATOM 0 HD3 ARG A 3 -3.748 4.742 -5.103 1.00 62.11 H new ATOM 0 HE ARG A 3 -3.700 2.949 -6.576 1.00 44.24 H new ATOM 0 HH11 ARG A 3 -2.364 1.982 -3.454 1.00 51.35 H new ATOM 0 HH12 ARG A 3 -2.229 0.280 -3.909 1.00 51.35 H new ATOM 0 HH21 ARG A 3 -3.527 0.760 -7.151 1.00 21.10 H new ATOM 0 HH22 ARG A 3 -2.885 -0.408 -5.993 1.00 21.10 H new ATOM 50 N TYR A 4 0.149 3.779 -8.641 1.00 13.50 N ATOM 51 CA TYR A 4 0.649 4.134 -9.964 1.00 2.33 C ATOM 52 C TYR A 4 -0.159 5.281 -10.563 1.00 15.14 C ATOM 53 O TYR A 4 -1.009 5.871 -9.895 1.00 73.41 O ATOM 54 CB TYR A 4 0.599 2.921 -10.893 1.00 65.43 C ATOM 55 CG TYR A 4 -0.784 2.331 -11.046 1.00 15.00 C ATOM 56 CD1 TYR A 4 -1.242 1.348 -10.177 1.00 24.11 C ATOM 57 CD2 TYR A 4 -1.634 2.756 -12.059 1.00 54.14 C ATOM 58 CE1 TYR A 4 -2.505 0.806 -10.313 1.00 30.32 C ATOM 59 CE2 TYR A 4 -2.900 2.221 -12.202 1.00 22.31 C ATOM 60 CZ TYR A 4 -3.330 1.246 -11.326 1.00 75.34 C ATOM 61 OH TYR A 4 -4.590 0.709 -11.466 1.00 22.11 O ATOM 0 H TYR A 4 -0.691 3.200 -8.649 1.00 13.50 H new ATOM 0 HA TYR A 4 1.684 4.460 -9.858 1.00 2.33 H new ATOM 0 HB2 TYR A 4 0.972 3.211 -11.875 1.00 65.43 H new ATOM 0 HB3 TYR A 4 1.272 2.153 -10.511 1.00 65.43 H new ATOM 0 HD1 TYR A 4 -0.599 1.002 -9.381 1.00 24.11 H new ATOM 0 HD2 TYR A 4 -1.299 3.518 -12.747 1.00 54.14 H new ATOM 0 HE1 TYR A 4 -2.844 0.042 -9.630 1.00 30.32 H new ATOM 0 HE2 TYR A 4 -3.549 2.564 -12.994 1.00 22.31 H new ATOM 0 HH TYR A 4 -5.042 1.129 -12.227 1.00 22.11 H new ATOM 71 N TRP A 5 0.112 5.591 -11.825 1.00 75.42 N ATOM 72 CA TRP A 5 -0.591 6.666 -12.516 1.00 3.42 C ATOM 73 C TRP A 5 -2.101 6.514 -12.367 1.00 45.24 C ATOM 74 O TRP A 5 -2.643 5.421 -12.532 1.00 34.20 O ATOM 75 CB TRP A 5 -0.211 6.683 -13.997 1.00 65.23 C ATOM 76 CG TRP A 5 -0.490 7.994 -14.668 1.00 25.13 C ATOM 77 CD1 TRP A 5 -0.152 9.236 -14.211 1.00 63.03 C ATOM 78 CD2 TRP A 5 -1.166 8.192 -15.914 1.00 44.40 C ATOM 79 NE1 TRP A 5 -0.577 10.195 -15.099 1.00 32.30 N ATOM 80 CE2 TRP A 5 -1.201 9.580 -16.152 1.00 52.33 C ATOM 81 CE3 TRP A 5 -1.742 7.333 -16.853 1.00 34.01 C ATOM 82 CZ2 TRP A 5 -1.792 10.125 -17.289 1.00 41.13 C ATOM 83 CZ3 TRP A 5 -2.329 7.875 -17.981 1.00 5.34 C ATOM 84 CH2 TRP A 5 -2.349 9.260 -18.192 1.00 11.43 C ATOM 0 H TRP A 5 0.813 5.114 -12.391 1.00 75.42 H new ATOM 0 HA TRP A 5 -0.294 7.611 -12.061 1.00 3.42 H new ATOM 0 HB2 TRP A 5 0.850 6.452 -14.095 1.00 65.23 H new ATOM 0 HB3 TRP A 5 -0.758 5.895 -14.514 1.00 65.23 H new ATOM 0 HD1 TRP A 5 0.372 9.435 -13.288 1.00 63.03 H new ATOM 0 HE1 TRP A 5 -0.449 11.201 -14.991 1.00 32.30 H new ATOM 0 HE3 TRP A 5 -1.729 6.264 -16.700 1.00 34.01 H new ATOM 0 HZ2 TRP A 5 -1.810 11.192 -17.453 1.00 41.13 H new ATOM 0 HZ3 TRP A 5 -2.780 7.220 -18.712 1.00 5.34 H new ATOM 0 HH2 TRP A 5 -2.813 9.653 -19.085 1.00 11.43 H new ATOM 95 N LEU A 6 -2.774 7.616 -12.056 1.00 70.00 N ATOM 96 CA LEU A 6 -4.223 7.605 -11.886 1.00 21.32 C ATOM 97 C LEU A 6 -4.638 6.593 -10.822 1.00 53.23 C ATOM 98 O LEU A 6 -5.765 6.100 -10.827 1.00 32.32 O ATOM 99 CB LEU A 6 -4.910 7.277 -13.213 1.00 5.51 C ATOM 100 CG LEU A 6 -4.361 7.995 -14.447 1.00 72.51 C ATOM 101 CD1 LEU A 6 -5.256 7.745 -15.651 1.00 13.30 C ATOM 102 CD2 LEU A 6 -4.226 9.487 -14.181 1.00 24.43 C ATOM 0 H LEU A 6 -2.340 8.528 -11.916 1.00 70.00 H new ATOM 0 HA LEU A 6 -4.533 8.597 -11.559 1.00 21.32 H new ATOM 0 HB2 LEU A 6 -4.839 6.202 -13.381 1.00 5.51 H new ATOM 0 HB3 LEU A 6 -5.970 7.515 -13.120 1.00 5.51 H new ATOM 0 HG LEU A 6 -3.371 7.595 -14.666 1.00 72.51 H new ATOM 0 HD11 LEU A 6 -4.850 8.263 -16.520 1.00 13.30 H new ATOM 0 HD12 LEU A 6 -5.301 6.675 -15.855 1.00 13.30 H new ATOM 0 HD13 LEU A 6 -6.259 8.117 -15.442 1.00 13.30 H new ATOM 0 HD21 LEU A 6 -3.834 9.981 -15.070 1.00 24.43 H new ATOM 0 HD22 LEU A 6 -5.203 9.903 -13.936 1.00 24.43 H new ATOM 0 HD23 LEU A 6 -3.544 9.647 -13.346 1.00 24.43 H new ATOM 114 N GLY A 7 -3.720 6.290 -9.910 1.00 3.53 N ATOM 115 CA GLY A 7 -4.010 5.341 -8.851 1.00 54.13 C ATOM 116 C GLY A 7 -4.969 5.900 -7.818 1.00 63.13 C ATOM 117 O GLY A 7 -5.823 5.181 -7.301 1.00 1.41 O ATOM 0 H GLY A 7 -2.780 6.685 -9.885 1.00 3.53 H new ATOM 0 HA2 GLY A 7 -4.435 4.436 -9.285 1.00 54.13 H new ATOM 0 HA3 GLY A 7 -3.080 5.053 -8.361 1.00 54.13 H new ATOM 121 N GLY A 8 -4.826 7.187 -7.516 1.00 30.24 N ATOM 122 CA GLY A 8 -5.692 7.819 -6.537 1.00 44.24 C ATOM 123 C GLY A 8 -5.038 7.937 -5.175 1.00 2.01 C ATOM 124 O GLY A 8 -5.245 7.092 -4.303 1.00 52.32 O ATOM 0 H GLY A 8 -4.127 7.803 -7.931 1.00 30.24 H new ATOM 0 HA2 GLY A 8 -5.970 8.812 -6.890 1.00 44.24 H new ATOM 0 HA3 GLY A 8 -6.613 7.243 -6.446 1.00 44.24 H new ATOM 128 N CYS A 9 -4.244 8.987 -4.990 1.00 73.30 N ATOM 129 CA CYS A 9 -3.555 9.212 -3.725 1.00 35.20 C ATOM 130 C CYS A 9 -4.501 9.817 -2.691 1.00 61.50 C ATOM 131 O CYS A 9 -5.707 9.915 -2.919 1.00 65.43 O ATOM 132 CB CYS A 9 -2.352 10.133 -3.932 1.00 51.55 C ATOM 133 SG CYS A 9 -2.794 11.857 -4.323 1.00 72.15 S ATOM 0 H CYS A 9 -4.062 9.696 -5.701 1.00 73.30 H new ATOM 0 HA CYS A 9 -3.206 8.248 -3.353 1.00 35.20 H new ATOM 0 HB2 CYS A 9 -1.740 10.122 -3.030 1.00 51.55 H new ATOM 0 HB3 CYS A 9 -1.738 9.735 -4.739 1.00 51.55 H new ATOM 138 N SER A 10 -3.945 10.221 -1.553 1.00 64.45 N ATOM 139 CA SER A 10 -4.738 10.813 -0.483 1.00 22.44 C ATOM 140 C SER A 10 -3.863 11.659 0.437 1.00 30.13 C ATOM 141 O SER A 10 -2.703 11.931 0.131 1.00 25.41 O ATOM 142 CB SER A 10 -5.439 9.719 0.326 1.00 50.14 C ATOM 143 OG SER A 10 -6.557 10.239 1.024 1.00 74.34 O ATOM 0 H SER A 10 -2.948 10.149 -1.349 1.00 64.45 H new ATOM 0 HA SER A 10 -5.490 11.459 -0.936 1.00 22.44 H new ATOM 0 HB2 SER A 10 -5.762 8.920 -0.341 1.00 50.14 H new ATOM 0 HB3 SER A 10 -4.737 9.279 1.034 1.00 50.14 H new ATOM 0 HG SER A 10 -6.989 9.521 1.532 1.00 74.34 H new ATOM 149 N ALA A 11 -4.429 12.072 1.566 1.00 13.43 N ATOM 150 CA ALA A 11 -3.702 12.886 2.532 1.00 22.15 C ATOM 151 C ALA A 11 -2.667 12.054 3.282 1.00 21.31 C ATOM 152 O ALA A 11 -1.697 12.588 3.819 1.00 72.33 O ATOM 153 CB ALA A 11 -4.670 13.535 3.511 1.00 25.41 C ATOM 0 H ALA A 11 -5.389 11.856 1.834 1.00 13.43 H new ATOM 0 HA ALA A 11 -3.175 13.669 1.986 1.00 22.15 H new ATOM 0 HB1 ALA A 11 -4.113 14.140 4.227 1.00 25.41 H new ATOM 0 HB2 ALA A 11 -5.368 14.170 2.965 1.00 25.41 H new ATOM 0 HB3 ALA A 11 -5.223 12.761 4.043 1.00 25.41 H new ATOM 159 N GLY A 12 -2.880 10.742 3.315 1.00 35.34 N ATOM 160 CA GLY A 12 -1.958 9.857 4.003 1.00 41.22 C ATOM 161 C GLY A 12 -1.446 8.745 3.109 1.00 44.53 C ATOM 162 O GLY A 12 -0.978 7.716 3.595 1.00 43.33 O ATOM 0 H GLY A 12 -3.675 10.276 2.877 1.00 35.34 H new ATOM 0 HA2 GLY A 12 -1.114 10.436 4.377 1.00 41.22 H new ATOM 0 HA3 GLY A 12 -2.455 9.422 4.870 1.00 41.22 H new ATOM 166 N GLN A 13 -1.536 8.953 1.799 1.00 63.40 N ATOM 167 CA GLN A 13 -1.079 7.958 0.836 1.00 73.34 C ATOM 168 C GLN A 13 0.180 8.432 0.118 1.00 10.31 C ATOM 169 O GLN A 13 0.642 9.554 0.328 1.00 3.31 O ATOM 170 CB GLN A 13 -2.181 7.661 -0.184 1.00 4.51 C ATOM 171 CG GLN A 13 -2.963 6.394 0.117 1.00 32.51 C ATOM 172 CD GLN A 13 -3.864 5.978 -1.029 1.00 64.54 C ATOM 173 OE1 GLN A 13 -5.056 5.735 -0.841 1.00 31.11 O ATOM 174 NE2 GLN A 13 -3.297 5.893 -2.227 1.00 63.12 N ATOM 0 H GLN A 13 -1.921 9.800 1.381 1.00 63.40 H new ATOM 0 HA GLN A 13 -0.842 7.044 1.381 1.00 73.34 H new ATOM 0 HB2 GLN A 13 -2.871 8.504 -0.217 1.00 4.51 H new ATOM 0 HB3 GLN A 13 -1.734 7.576 -1.175 1.00 4.51 H new ATOM 0 HG2 GLN A 13 -2.266 5.586 0.338 1.00 32.51 H new ATOM 0 HG3 GLN A 13 -3.567 6.548 1.011 1.00 32.51 H new ATOM 0 HE21 GLN A 13 -2.305 6.103 -2.338 1.00 63.12 H new ATOM 0 HE22 GLN A 13 -3.853 5.617 -3.036 1.00 63.12 H new ATOM 183 N THR A 14 0.732 7.570 -0.730 1.00 42.54 N ATOM 184 CA THR A 14 1.939 7.901 -1.478 1.00 31.30 C ATOM 185 C THR A 14 1.840 7.421 -2.922 1.00 31.15 C ATOM 186 O THR A 14 0.951 6.642 -3.268 1.00 64.02 O ATOM 187 CB THR A 14 3.190 7.281 -0.828 1.00 20.34 C ATOM 188 OG1 THR A 14 2.997 7.158 0.586 1.00 24.20 O ATOM 189 CG2 THR A 14 4.421 8.130 -1.105 1.00 23.02 C ATOM 0 H THR A 14 0.363 6.638 -0.916 1.00 42.54 H new ATOM 0 HA THR A 14 2.032 8.987 -1.464 1.00 31.30 H new ATOM 0 HB THR A 14 3.345 6.293 -1.261 1.00 20.34 H new ATOM 0 HG1 THR A 14 3.796 6.762 0.992 1.00 24.20 H new ATOM 0 HG21 THR A 14 5.292 7.672 -0.636 1.00 23.02 H new ATOM 0 HG22 THR A 14 4.582 8.198 -2.181 1.00 23.02 H new ATOM 0 HG23 THR A 14 4.273 9.130 -0.697 1.00 23.02 H new ATOM 197 N CYS A 15 2.758 7.890 -3.760 1.00 72.22 N ATOM 198 CA CYS A 15 2.775 7.509 -5.167 1.00 74.33 C ATOM 199 C CYS A 15 4.123 6.906 -5.551 1.00 73.43 C ATOM 200 O CYS A 15 5.172 7.365 -5.100 1.00 3.10 O ATOM 201 CB CYS A 15 2.477 8.723 -6.050 1.00 34.54 C ATOM 202 SG CYS A 15 0.823 9.442 -5.790 1.00 45.51 S ATOM 0 H CYS A 15 3.500 8.535 -3.489 1.00 72.22 H new ATOM 0 HA CYS A 15 2.002 6.756 -5.323 1.00 74.33 H new ATOM 0 HB2 CYS A 15 3.229 9.490 -5.861 1.00 34.54 H new ATOM 0 HB3 CYS A 15 2.575 8.431 -7.096 1.00 34.54 H new ATOM 207 N CYS A 16 4.086 5.874 -6.388 1.00 22.21 N ATOM 208 CA CYS A 16 5.303 5.207 -6.834 1.00 24.44 C ATOM 209 C CYS A 16 6.290 6.211 -7.422 1.00 50.01 C ATOM 210 O CYS A 16 5.976 7.392 -7.572 1.00 40.02 O ATOM 211 CB CYS A 16 4.971 4.133 -7.872 1.00 53.51 C ATOM 212 SG CYS A 16 3.982 2.749 -7.220 1.00 52.34 S ATOM 0 H CYS A 16 3.226 5.482 -6.771 1.00 22.21 H new ATOM 0 HA CYS A 16 5.766 4.734 -5.968 1.00 24.44 H new ATOM 0 HB2 CYS A 16 4.429 4.596 -8.697 1.00 53.51 H new ATOM 0 HB3 CYS A 16 5.901 3.739 -8.282 1.00 53.51 H new ATOM 217 N LYS A 17 7.485 5.733 -7.754 1.00 54.41 N ATOM 218 CA LYS A 17 8.518 6.587 -8.328 1.00 1.13 C ATOM 219 C LYS A 17 8.054 7.190 -9.650 1.00 61.50 C ATOM 220 O LYS A 17 7.172 6.646 -10.316 1.00 23.11 O ATOM 221 CB LYS A 17 9.806 5.789 -8.543 1.00 2.44 C ATOM 222 CG LYS A 17 11.046 6.658 -8.666 1.00 61.04 C ATOM 223 CD LYS A 17 12.118 6.244 -7.672 1.00 43.33 C ATOM 224 CE LYS A 17 12.913 5.048 -8.175 1.00 15.43 C ATOM 225 NZ LYS A 17 14.277 4.999 -7.579 1.00 74.25 N ATOM 0 H LYS A 17 7.762 4.758 -7.635 1.00 54.41 H new ATOM 0 HA LYS A 17 8.713 7.399 -7.628 1.00 1.13 H new ATOM 0 HB2 LYS A 17 9.938 5.097 -7.711 1.00 2.44 H new ATOM 0 HB3 LYS A 17 9.704 5.186 -9.445 1.00 2.44 H new ATOM 0 HG2 LYS A 17 11.442 6.588 -9.679 1.00 61.04 H new ATOM 0 HG3 LYS A 17 10.778 7.701 -8.500 1.00 61.04 H new ATOM 0 HD2 LYS A 17 12.793 7.081 -7.493 1.00 43.33 H new ATOM 0 HD3 LYS A 17 11.654 5.998 -6.717 1.00 43.33 H new ATOM 0 HE2 LYS A 17 12.378 4.129 -7.934 1.00 15.43 H new ATOM 0 HE3 LYS A 17 12.993 5.095 -9.261 1.00 15.43 H new ATOM 0 HZ1 LYS A 17 14.787 4.170 -7.946 1.00 74.25 H new ATOM 0 HZ2 LYS A 17 14.797 5.864 -7.830 1.00 74.25 H new ATOM 0 HZ3 LYS A 17 14.201 4.928 -6.544 1.00 74.25 H new ATOM 239 N HIS A 18 8.654 8.315 -10.026 1.00 23.44 N ATOM 240 CA HIS A 18 8.304 8.989 -11.270 1.00 55.52 C ATOM 241 C HIS A 18 6.847 9.443 -11.250 1.00 71.15 C ATOM 242 O HIS A 18 6.245 9.678 -12.299 1.00 12.40 O ATOM 243 CB HIS A 18 8.546 8.064 -12.463 1.00 34.23 C ATOM 244 CG HIS A 18 9.856 8.300 -13.148 1.00 51.54 C ATOM 245 ND1 HIS A 18 9.962 8.564 -14.498 1.00 5.34 N ATOM 246 CD2 HIS A 18 11.119 8.314 -12.663 1.00 64.31 C ATOM 247 CE1 HIS A 18 11.235 8.728 -14.813 1.00 31.21 C ATOM 248 NE2 HIS A 18 11.958 8.581 -13.717 1.00 52.32 N ATOM 0 H HIS A 18 9.385 8.779 -9.486 1.00 23.44 H new ATOM 0 HA HIS A 18 8.940 9.869 -11.369 1.00 55.52 H new ATOM 0 HB2 HIS A 18 8.504 7.029 -12.124 1.00 34.23 H new ATOM 0 HB3 HIS A 18 7.739 8.196 -13.184 1.00 34.23 H new ATOM 0 HD2 HIS A 18 11.413 8.146 -11.637 1.00 64.31 H new ATOM 0 HE1 HIS A 18 11.619 8.945 -15.799 1.00 31.21 H new ATOM 0 HE2 HIS A 18 12.974 8.654 -13.663 1.00 52.32 H new ATOM 256 N LEU A 19 6.286 9.563 -10.052 1.00 72.53 N ATOM 257 CA LEU A 19 4.899 9.987 -9.896 1.00 10.11 C ATOM 258 C LEU A 19 4.742 10.899 -8.683 1.00 21.30 C ATOM 259 O LEU A 19 5.560 10.872 -7.763 1.00 72.20 O ATOM 260 CB LEU A 19 3.985 8.769 -9.754 1.00 71.21 C ATOM 261 CG LEU A 19 3.998 7.780 -10.921 1.00 2.33 C ATOM 262 CD1 LEU A 19 3.713 6.370 -10.429 1.00 14.04 C ATOM 263 CD2 LEU A 19 2.987 8.192 -11.980 1.00 51.45 C ATOM 0 H LEU A 19 6.770 9.373 -9.175 1.00 72.53 H new ATOM 0 HA LEU A 19 4.613 10.545 -10.787 1.00 10.11 H new ATOM 0 HB2 LEU A 19 4.265 8.233 -8.847 1.00 71.21 H new ATOM 0 HB3 LEU A 19 2.963 9.121 -9.614 1.00 71.21 H new ATOM 0 HG LEU A 19 4.991 7.792 -11.371 1.00 2.33 H new ATOM 0 HD11 LEU A 19 3.726 5.680 -11.273 1.00 14.04 H new ATOM 0 HD12 LEU A 19 4.475 6.075 -9.708 1.00 14.04 H new ATOM 0 HD13 LEU A 19 2.733 6.342 -9.953 1.00 14.04 H new ATOM 0 HD21 LEU A 19 3.010 7.477 -12.803 1.00 51.45 H new ATOM 0 HD22 LEU A 19 1.989 8.210 -11.543 1.00 51.45 H new ATOM 0 HD23 LEU A 19 3.237 9.185 -12.355 1.00 51.45 H new ATOM 275 N VAL A 20 3.685 11.704 -8.687 1.00 75.02 N ATOM 276 CA VAL A 20 3.418 12.622 -7.586 1.00 30.41 C ATOM 277 C VAL A 20 1.932 12.655 -7.246 1.00 2.21 C ATOM 278 O VAL A 20 1.080 12.571 -8.130 1.00 55.53 O ATOM 279 CB VAL A 20 3.890 14.050 -7.919 1.00 34.44 C ATOM 280 CG1 VAL A 20 5.409 14.112 -7.968 1.00 54.44 C ATOM 281 CG2 VAL A 20 3.285 14.517 -9.234 1.00 1.10 C ATOM 0 H VAL A 20 2.999 11.739 -9.441 1.00 75.02 H new ATOM 0 HA VAL A 20 3.976 12.255 -6.725 1.00 30.41 H new ATOM 0 HB VAL A 20 3.549 14.721 -7.131 1.00 34.44 H new ATOM 0 HG11 VAL A 20 5.724 15.128 -8.205 1.00 54.44 H new ATOM 0 HG12 VAL A 20 5.816 13.822 -7.000 1.00 54.44 H new ATOM 0 HG13 VAL A 20 5.776 13.430 -8.735 1.00 54.44 H new ATOM 0 HG21 VAL A 20 3.629 15.528 -9.454 1.00 1.10 H new ATOM 0 HG22 VAL A 20 3.594 13.846 -10.035 1.00 1.10 H new ATOM 0 HG23 VAL A 20 2.198 14.513 -9.156 1.00 1.10 H new ATOM 291 N CYS A 21 1.628 12.779 -5.958 1.00 63.32 N ATOM 292 CA CYS A 21 0.245 12.824 -5.499 1.00 62.34 C ATOM 293 C CYS A 21 -0.422 14.133 -5.911 1.00 73.44 C ATOM 294 O CYS A 21 -0.290 15.150 -5.231 1.00 70.10 O ATOM 295 CB CYS A 21 0.185 12.664 -3.979 1.00 10.21 C ATOM 296 SG CYS A 21 -1.473 12.920 -3.270 1.00 13.24 S ATOM 0 H CYS A 21 2.322 12.850 -5.213 1.00 63.32 H new ATOM 0 HA CYS A 21 -0.294 11.999 -5.966 1.00 62.34 H new ATOM 0 HB2 CYS A 21 0.531 11.664 -3.716 1.00 10.21 H new ATOM 0 HB3 CYS A 21 0.877 13.371 -3.522 1.00 10.21 H new ATOM 301 N SER A 22 -1.140 14.098 -7.030 1.00 2.23 N ATOM 302 CA SER A 22 -1.825 15.282 -7.535 1.00 33.11 C ATOM 303 C SER A 22 -3.067 15.587 -6.703 1.00 33.12 C ATOM 304 O SER A 22 -4.106 14.946 -6.861 1.00 34.12 O ATOM 305 CB SER A 22 -2.216 15.084 -9.001 1.00 4.41 C ATOM 306 OG SER A 22 -2.417 16.329 -9.647 1.00 44.43 O ATOM 0 H SER A 22 -1.262 13.263 -7.603 1.00 2.23 H new ATOM 0 HA SER A 22 -1.141 16.127 -7.459 1.00 33.11 H new ATOM 0 HB2 SER A 22 -1.435 14.525 -9.517 1.00 4.41 H new ATOM 0 HB3 SER A 22 -3.127 14.488 -9.061 1.00 4.41 H new ATOM 0 HG SER A 22 -2.347 16.209 -10.617 1.00 44.43 H new ATOM 312 N ARG A 23 -2.951 16.570 -5.816 1.00 41.13 N ATOM 313 CA ARG A 23 -4.063 16.960 -4.958 1.00 1.32 C ATOM 314 C ARG A 23 -5.160 17.645 -5.767 1.00 73.12 C ATOM 315 O ARG A 23 -6.309 17.723 -5.332 1.00 13.00 O ATOM 316 CB ARG A 23 -3.575 17.894 -3.848 1.00 72.51 C ATOM 317 CG ARG A 23 -2.483 17.289 -2.980 1.00 53.43 C ATOM 318 CD ARG A 23 -2.462 17.916 -1.595 1.00 33.11 C ATOM 319 NE ARG A 23 -2.984 17.009 -0.576 1.00 53.01 N ATOM 320 CZ ARG A 23 -3.375 17.405 0.630 1.00 53.41 C ATOM 321 NH1 ARG A 23 -3.304 18.686 0.966 1.00 51.01 N ATOM 322 NH2 ARG A 23 -3.839 16.520 1.503 1.00 54.14 N ATOM 0 H ARG A 23 -2.098 17.111 -5.673 1.00 41.13 H new ATOM 0 HA ARG A 23 -4.477 16.057 -4.509 1.00 1.32 H new ATOM 0 HB2 ARG A 23 -3.202 18.815 -4.297 1.00 72.51 H new ATOM 0 HB3 ARG A 23 -4.420 18.167 -3.216 1.00 72.51 H new ATOM 0 HG2 ARG A 23 -2.640 16.214 -2.892 1.00 53.43 H new ATOM 0 HG3 ARG A 23 -1.515 17.431 -3.460 1.00 53.43 H new ATOM 0 HD2 ARG A 23 -1.440 18.198 -1.340 1.00 33.11 H new ATOM 0 HD3 ARG A 23 -3.053 18.832 -1.603 1.00 33.11 H new ATOM 0 HE ARG A 23 -3.052 16.017 -0.803 1.00 53.01 H new ATOM 0 HH11 ARG A 23 -2.949 19.370 0.298 1.00 51.01 H new ATOM 0 HH12 ARG A 23 -3.605 18.988 1.893 1.00 51.01 H new ATOM 0 HH21 ARG A 23 -3.896 15.534 1.248 1.00 54.14 H new ATOM 0 HH22 ARG A 23 -4.139 16.826 2.429 1.00 54.14 H new ATOM 336 N ARG A 24 -4.798 18.140 -6.946 1.00 63.32 N ATOM 337 CA ARG A 24 -5.751 18.819 -7.815 1.00 42.33 C ATOM 338 C ARG A 24 -6.508 17.816 -8.681 1.00 10.51 C ATOM 339 O ARG A 24 -7.730 17.894 -8.816 1.00 4.54 O ATOM 340 CB ARG A 24 -5.029 19.834 -8.704 1.00 73.12 C ATOM 341 CG ARG A 24 -4.610 21.097 -7.970 1.00 40.11 C ATOM 342 CD ARG A 24 -5.694 22.162 -8.029 1.00 33.40 C ATOM 343 NE ARG A 24 -5.460 23.236 -7.068 1.00 25.22 N ATOM 344 CZ ARG A 24 -6.023 24.436 -7.155 1.00 22.33 C ATOM 345 NH1 ARG A 24 -6.850 24.713 -8.153 1.00 64.13 N ATOM 346 NH2 ARG A 24 -5.760 25.361 -6.241 1.00 4.21 N ATOM 0 H ARG A 24 -3.851 18.083 -7.321 1.00 63.32 H new ATOM 0 HA ARG A 24 -6.469 19.344 -7.185 1.00 42.33 H new ATOM 0 HB2 ARG A 24 -4.145 19.363 -9.134 1.00 73.12 H new ATOM 0 HB3 ARG A 24 -5.681 20.106 -9.534 1.00 73.12 H new ATOM 0 HG2 ARG A 24 -4.390 20.858 -6.930 1.00 40.11 H new ATOM 0 HG3 ARG A 24 -3.692 21.487 -8.409 1.00 40.11 H new ATOM 0 HD2 ARG A 24 -5.738 22.579 -9.035 1.00 33.40 H new ATOM 0 HD3 ARG A 24 -6.663 21.704 -7.832 1.00 33.40 H new ATOM 0 HE ARG A 24 -4.830 23.055 -6.287 1.00 25.22 H new ATOM 0 HH11 ARG A 24 -7.056 24.004 -8.857 1.00 64.13 H new ATOM 0 HH12 ARG A 24 -7.281 25.635 -8.217 1.00 64.13 H new ATOM 0 HH21 ARG A 24 -5.125 25.151 -5.471 1.00 4.21 H new ATOM 0 HH22 ARG A 24 -6.193 26.282 -6.309 1.00 4.21 H new ATOM 360 N HIS A 25 -5.774 16.875 -9.266 1.00 54.14 N ATOM 361 CA HIS A 25 -6.377 15.857 -10.119 1.00 63.43 C ATOM 362 C HIS A 25 -7.058 14.779 -9.281 1.00 3.12 C ATOM 363 O HIS A 25 -8.037 14.171 -9.710 1.00 62.44 O ATOM 364 CB HIS A 25 -5.316 15.224 -11.020 1.00 71.45 C ATOM 365 CG HIS A 25 -5.026 16.021 -12.255 1.00 25.24 C ATOM 366 ND1 HIS A 25 -5.668 15.809 -13.456 1.00 53.20 N ATOM 367 CD2 HIS A 25 -4.156 17.036 -12.469 1.00 21.24 C ATOM 368 CE1 HIS A 25 -5.205 16.658 -14.356 1.00 55.30 C ATOM 369 NE2 HIS A 25 -4.287 17.414 -13.782 1.00 42.11 N ATOM 0 H HIS A 25 -4.762 16.796 -9.165 1.00 54.14 H new ATOM 0 HA HIS A 25 -7.131 16.339 -10.741 1.00 63.43 H new ATOM 0 HB2 HIS A 25 -4.394 15.102 -10.451 1.00 71.45 H new ATOM 0 HB3 HIS A 25 -5.646 14.226 -11.310 1.00 71.45 H new ATOM 0 HD1 HIS A 25 -6.388 15.106 -13.624 1.00 53.20 H new ATOM 0 HD2 HIS A 25 -3.484 17.468 -11.742 1.00 21.24 H new ATOM 0 HE1 HIS A 25 -5.523 16.723 -15.386 1.00 55.30 H new ATOM 377 N GLY A 26 -6.531 14.548 -8.082 1.00 15.23 N ATOM 378 CA GLY A 26 -7.101 13.543 -7.203 1.00 2.53 C ATOM 379 C GLY A 26 -6.488 12.173 -7.415 1.00 0.43 C ATOM 380 O GLY A 26 -7.045 11.164 -6.984 1.00 73.32 O ATOM 0 H GLY A 26 -5.720 15.038 -7.704 1.00 15.23 H new ATOM 0 HA2 GLY A 26 -6.955 13.847 -6.166 1.00 2.53 H new ATOM 0 HA3 GLY A 26 -8.177 13.486 -7.370 1.00 2.53 H new ATOM 384 N TRP A 27 -5.340 12.138 -8.081 1.00 24.44 N ATOM 385 CA TRP A 27 -4.652 10.880 -8.350 1.00 44.14 C ATOM 386 C TRP A 27 -3.181 11.122 -8.670 1.00 44.02 C ATOM 387 O TRP A 27 -2.779 12.244 -8.982 1.00 30.35 O ATOM 388 CB TRP A 27 -5.325 10.146 -9.511 1.00 65.32 C ATOM 389 CG TRP A 27 -5.330 10.931 -10.788 1.00 14.35 C ATOM 390 CD1 TRP A 27 -4.241 11.370 -11.485 1.00 72.21 C ATOM 391 CD2 TRP A 27 -6.481 11.373 -11.517 1.00 3.04 C ATOM 392 NE1 TRP A 27 -4.645 12.057 -12.604 1.00 52.50 N ATOM 393 CE2 TRP A 27 -6.014 12.073 -12.647 1.00 33.23 C ATOM 394 CE3 TRP A 27 -7.859 11.244 -11.326 1.00 70.32 C ATOM 395 CZ2 TRP A 27 -6.878 12.641 -13.579 1.00 73.10 C ATOM 396 CZ3 TRP A 27 -8.715 11.808 -12.252 1.00 52.43 C ATOM 397 CH2 TRP A 27 -8.223 12.499 -13.368 1.00 2.14 C ATOM 0 H TRP A 27 -4.866 12.965 -8.445 1.00 24.44 H new ATOM 0 HA TRP A 27 -4.713 10.262 -7.454 1.00 44.14 H new ATOM 0 HB2 TRP A 27 -4.813 9.198 -9.678 1.00 65.32 H new ATOM 0 HB3 TRP A 27 -6.352 9.909 -9.235 1.00 65.32 H new ATOM 0 HD1 TRP A 27 -3.213 11.202 -11.199 1.00 72.21 H new ATOM 0 HE1 TRP A 27 -4.026 12.486 -13.292 1.00 52.50 H new ATOM 0 HE3 TRP A 27 -8.248 10.713 -10.470 1.00 70.32 H new ATOM 0 HZ2 TRP A 27 -6.500 13.175 -14.438 1.00 73.10 H new ATOM 0 HZ3 TRP A 27 -9.782 11.715 -12.114 1.00 52.43 H new ATOM 0 HH2 TRP A 27 -8.918 12.927 -14.075 1.00 2.14 H new ATOM 408 N CYS A 28 -2.381 10.064 -8.592 1.00 23.12 N ATOM 409 CA CYS A 28 -0.953 10.161 -8.873 1.00 14.23 C ATOM 410 C CYS A 28 -0.710 10.506 -10.339 1.00 61.12 C ATOM 411 O CYS A 28 -1.211 9.831 -11.238 1.00 54.15 O ATOM 412 CB CYS A 28 -0.253 8.847 -8.523 1.00 61.34 C ATOM 413 SG CYS A 28 -0.490 8.314 -6.798 1.00 24.25 S ATOM 0 H CYS A 28 -2.697 9.129 -8.336 1.00 23.12 H new ATOM 0 HA CYS A 28 -0.540 10.960 -8.257 1.00 14.23 H new ATOM 0 HB2 CYS A 28 -0.620 8.064 -9.187 1.00 61.34 H new ATOM 0 HB3 CYS A 28 0.815 8.954 -8.715 1.00 61.34 H new ATOM 418 N VAL A 29 0.064 11.561 -10.573 1.00 12.33 N ATOM 419 CA VAL A 29 0.376 11.996 -11.929 1.00 74.41 C ATOM 420 C VAL A 29 1.863 11.845 -12.226 1.00 63.42 C ATOM 421 O VAL A 29 2.683 11.756 -11.312 1.00 41.02 O ATOM 422 CB VAL A 29 -0.036 13.462 -12.158 1.00 11.15 C ATOM 423 CG1 VAL A 29 -1.551 13.601 -12.135 1.00 4.43 C ATOM 424 CG2 VAL A 29 0.606 14.364 -11.115 1.00 3.05 C ATOM 0 H VAL A 29 0.487 12.131 -9.840 1.00 12.33 H new ATOM 0 HA VAL A 29 -0.193 11.357 -12.604 1.00 74.41 H new ATOM 0 HB VAL A 29 0.318 13.772 -13.141 1.00 11.15 H new ATOM 0 HG11 VAL A 29 -1.823 14.644 -12.298 1.00 4.43 H new ATOM 0 HG12 VAL A 29 -1.985 12.985 -12.923 1.00 4.43 H new ATOM 0 HG13 VAL A 29 -1.932 13.274 -11.167 1.00 4.43 H new ATOM 0 HG21 VAL A 29 0.304 15.396 -11.292 1.00 3.05 H new ATOM 0 HG22 VAL A 29 0.283 14.057 -10.120 1.00 3.05 H new ATOM 0 HG23 VAL A 29 1.691 14.286 -11.185 1.00 3.05 H new ATOM 434 N TRP A 30 2.205 11.817 -13.509 1.00 75.33 N ATOM 435 CA TRP A 30 3.595 11.677 -13.927 1.00 71.13 C ATOM 436 C TRP A 30 4.447 12.813 -13.373 1.00 11.31 C ATOM 437 O TRP A 30 4.212 13.983 -13.677 1.00 72.10 O ATOM 438 CB TRP A 30 3.690 11.650 -15.454 1.00 33.43 C ATOM 439 CG TRP A 30 3.155 10.387 -16.060 1.00 2.34 C ATOM 440 CD1 TRP A 30 2.210 10.285 -17.040 1.00 11.01 C ATOM 441 CD2 TRP A 30 3.534 9.048 -15.723 1.00 52.12 C ATOM 442 NE1 TRP A 30 1.978 8.963 -17.333 1.00 70.22 N ATOM 443 CE2 TRP A 30 2.778 8.184 -16.540 1.00 2.01 C ATOM 444 CE3 TRP A 30 4.439 8.495 -14.813 1.00 73.25 C ATOM 445 CZ2 TRP A 30 2.901 6.799 -16.471 1.00 72.21 C ATOM 446 CZ3 TRP A 30 4.559 7.120 -14.746 1.00 70.22 C ATOM 447 CH2 TRP A 30 3.794 6.284 -15.571 1.00 43.43 C ATOM 0 H TRP A 30 1.539 11.889 -14.278 1.00 75.33 H new ATOM 0 HA TRP A 30 3.975 10.736 -13.530 1.00 71.13 H new ATOM 0 HB2 TRP A 30 3.142 12.500 -15.860 1.00 33.43 H new ATOM 0 HB3 TRP A 30 4.732 11.773 -15.748 1.00 33.43 H new ATOM 0 HD1 TRP A 30 1.717 11.121 -17.515 1.00 11.01 H new ATOM 0 HE1 TRP A 30 1.317 8.618 -18.029 1.00 70.22 H new ATOM 0 HE3 TRP A 30 5.034 9.131 -14.174 1.00 73.25 H new ATOM 0 HZ2 TRP A 30 2.312 6.153 -17.106 1.00 72.21 H new ATOM 0 HZ3 TRP A 30 5.255 6.682 -14.046 1.00 70.22 H new ATOM 0 HH2 TRP A 30 3.912 5.213 -15.495 1.00 43.43 H new ATOM 458 N ASP A 31 5.436 12.462 -12.559 1.00 43.31 N ATOM 459 CA ASP A 31 6.324 13.454 -11.963 1.00 64.22 C ATOM 460 C ASP A 31 7.263 14.043 -13.012 1.00 33.10 C ATOM 461 O ASP A 31 8.053 13.326 -13.625 1.00 54.54 O ATOM 462 CB ASP A 31 7.137 12.826 -10.829 1.00 54.33 C ATOM 463 CG ASP A 31 7.857 13.863 -9.991 1.00 1.45 C ATOM 464 OD1 ASP A 31 7.377 15.015 -9.929 1.00 44.04 O ATOM 465 OD2 ASP A 31 8.900 13.523 -9.394 1.00 42.35 O ATOM 0 H ASP A 31 5.643 11.498 -12.297 1.00 43.31 H new ATOM 0 HA ASP A 31 5.710 14.258 -11.558 1.00 64.22 H new ATOM 0 HB2 ASP A 31 6.474 12.243 -10.190 1.00 54.33 H new ATOM 0 HB3 ASP A 31 7.866 12.133 -11.249 1.00 54.33 H new ATOM 470 N GLY A 32 7.169 15.354 -13.213 1.00 71.13 N ATOM 471 CA GLY A 32 8.014 16.017 -14.189 1.00 71.12 C ATOM 472 C GLY A 32 7.228 16.545 -15.373 1.00 20.00 C ATOM 473 O GLY A 32 7.702 17.414 -16.106 1.00 23.13 O ATOM 0 H GLY A 32 6.523 15.968 -12.718 1.00 71.13 H new ATOM 0 HA2 GLY A 32 8.540 16.842 -13.709 1.00 71.12 H new ATOM 0 HA3 GLY A 32 8.772 15.318 -14.543 1.00 71.12 H new ATOM 477 N THR A 33 6.022 16.019 -15.563 1.00 61.54 N ATOM 478 CA THR A 33 5.170 16.440 -16.668 1.00 31.20 C ATOM 479 C THR A 33 3.952 17.204 -16.162 1.00 51.11 C ATOM 480 O THR A 33 3.509 18.170 -16.785 1.00 65.41 O ATOM 481 CB THR A 33 4.696 15.235 -17.503 1.00 13.32 C ATOM 482 OG1 THR A 33 3.698 14.503 -16.783 1.00 73.10 O ATOM 483 CG2 THR A 33 5.861 14.318 -17.839 1.00 64.42 C ATOM 0 H THR A 33 5.613 15.300 -14.966 1.00 61.54 H new ATOM 0 HA THR A 33 5.771 17.095 -17.299 1.00 31.20 H new ATOM 0 HB THR A 33 4.270 15.610 -18.433 1.00 13.32 H new ATOM 0 HG1 THR A 33 3.949 14.451 -15.837 1.00 73.10 H new ATOM 0 HG21 THR A 33 5.502 13.475 -18.429 1.00 64.42 H new ATOM 0 HG22 THR A 33 6.606 14.871 -18.412 1.00 64.42 H new ATOM 0 HG23 THR A 33 6.312 13.950 -16.917 1.00 64.42 H new