USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 206 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 24 TYR OH : rot 180:sc= 0.245 USER MOD Set 1.2: A 25 GLN : amide:sc= 0.661 K(o=0.91,f=-0.21) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -0.196 F(o=-2.1!,f=-0.2) USER MOD Single : A 4 SER OG : rot 85:sc= -0.0585 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -159:sc= -0.0907 (180deg=-0.654) USER MOD Single : A 14 THR OG1 : rot -76:sc= 1.16 USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0775) USER MOD Single : A 22 THR OG1 : rot -31:sc= 0.938 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.696 6.554 10.584 1.00 10.97 N ATOM 2 CA GLU A 1 12.371 6.581 9.268 1.00 10.49 C ATOM 3 C GLU A 1 11.585 5.762 8.250 1.00 9.37 C ATOM 4 O GLU A 1 11.521 4.532 8.339 1.00 9.20 O ATOM 5 CB GLU A 1 13.817 6.057 9.400 1.00 11.09 C ATOM 6 CG GLU A 1 14.651 6.155 8.121 1.00 11.64 C ATOM 7 CD GLU A 1 14.439 4.986 7.174 1.00 11.98 C ATOM 8 OE1 GLU A 1 14.944 3.882 7.467 1.00 12.27 O ATOM 9 OE2 GLU A 1 13.770 5.162 6.137 1.00 12.12 O ATOM 0 H1 GLU A 1 12.243 7.116 11.267 1.00 10.97 H new ATOM 0 H2 GLU A 1 10.741 6.955 10.492 1.00 10.97 H new ATOM 0 H3 GLU A 1 11.629 5.572 10.920 1.00 10.97 H new ATOM 0 HA GLU A 1 12.411 7.611 8.914 1.00 10.49 H new ATOM 0 HB2 GLU A 1 14.321 6.615 10.190 1.00 11.09 H new ATOM 0 HB3 GLU A 1 13.784 5.015 9.717 1.00 11.09 H new ATOM 0 HG2 GLU A 1 14.403 7.082 7.604 1.00 11.64 H new ATOM 0 HG3 GLU A 1 15.706 6.211 8.387 1.00 11.64 H new ATOM 18 N ASN A 2 10.955 6.467 7.320 1.00 8.78 N ATOM 19 CA ASN A 2 10.324 5.857 6.158 1.00 7.79 C ATOM 20 C ASN A 2 10.736 6.623 4.918 1.00 7.65 C ATOM 21 O ASN A 2 10.411 7.802 4.782 1.00 8.01 O ATOM 22 CB ASN A 2 8.797 5.833 6.283 1.00 7.44 C ATOM 23 CG ASN A 2 8.290 4.621 7.047 1.00 7.71 C ATOM 24 OD1 ASN A 2 8.988 3.499 6.924 1.00 8.08 O flip ATOM 25 ND2 ASN A 2 7.265 4.688 7.724 1.00 7.83 N flip ATOM 0 H ASN A 2 10.867 7.483 7.351 1.00 8.78 H new ATOM 0 HA ASN A 2 10.656 4.821 6.089 1.00 7.79 H new ATOM 0 HB2 ASN A 2 8.463 6.740 6.787 1.00 7.44 H new ATOM 0 HB3 ASN A 2 8.355 5.840 5.287 1.00 7.44 H new ATOM 0 HD21 ASN A 2 6.756 5.569 7.794 1.00 7.83 H new ATOM 0 HD22 ASN A 2 6.924 3.862 8.216 1.00 7.83 H new ATOM 32 N PHE A 3 11.459 5.949 4.029 1.00 7.41 N ATOM 33 CA PHE A 3 12.056 6.584 2.853 1.00 7.58 C ATOM 34 C PHE A 3 11.041 7.426 2.072 1.00 7.13 C ATOM 35 O PHE A 3 11.355 8.528 1.627 1.00 7.38 O ATOM 36 CB PHE A 3 12.703 5.526 1.943 1.00 7.90 C ATOM 37 CG PHE A 3 11.738 4.543 1.331 1.00 7.64 C ATOM 38 CD1 PHE A 3 11.178 3.529 2.088 1.00 7.41 C ATOM 39 CD2 PHE A 3 11.392 4.643 -0.008 1.00 7.93 C ATOM 40 CE1 PHE A 3 10.296 2.629 1.518 1.00 7.55 C ATOM 41 CE2 PHE A 3 10.513 3.748 -0.582 1.00 8.05 C ATOM 42 CZ PHE A 3 9.961 2.742 0.182 1.00 7.90 C ATOM 0 H PHE A 3 11.649 4.949 4.101 1.00 7.41 H new ATOM 0 HA PHE A 3 12.829 7.265 3.208 1.00 7.58 H new ATOM 0 HB2 PHE A 3 13.238 6.035 1.142 1.00 7.90 H new ATOM 0 HB3 PHE A 3 13.444 4.974 2.521 1.00 7.90 H new ATOM 0 HD1 PHE A 3 11.432 3.440 3.134 1.00 7.41 H new ATOM 0 HD2 PHE A 3 11.817 5.433 -0.610 1.00 7.93 H new ATOM 0 HE1 PHE A 3 9.869 1.838 2.117 1.00 7.55 H new ATOM 0 HE2 PHE A 3 10.258 3.835 -1.628 1.00 8.05 H new ATOM 0 HZ PHE A 3 9.268 2.043 -0.263 1.00 7.90 H new ATOM 52 N SER A 4 9.829 6.909 1.905 1.00 6.78 N ATOM 53 CA SER A 4 8.780 7.643 1.209 1.00 6.66 C ATOM 54 C SER A 4 7.410 7.185 1.692 1.00 5.87 C ATOM 55 O SER A 4 6.397 7.407 1.032 1.00 6.04 O ATOM 56 CB SER A 4 8.904 7.438 -0.306 1.00 7.24 C ATOM 57 OG SER A 4 10.170 7.873 -0.777 1.00 7.87 O ATOM 0 H SER A 4 9.549 5.987 2.241 1.00 6.78 H new ATOM 0 HA SER A 4 8.892 8.705 1.428 1.00 6.66 H new ATOM 0 HB2 SER A 4 8.765 6.384 -0.546 1.00 7.24 H new ATOM 0 HB3 SER A 4 8.114 7.988 -0.817 1.00 7.24 H new ATOM 0 HG SER A 4 10.825 7.153 -0.667 1.00 7.87 H new ATOM 63 N GLY A 5 7.387 6.578 2.869 1.00 5.33 N ATOM 64 CA GLY A 5 6.155 6.017 3.382 1.00 4.84 C ATOM 65 C GLY A 5 5.866 4.660 2.781 1.00 4.13 C ATOM 66 O GLY A 5 6.449 3.655 3.196 1.00 4.49 O ATOM 0 H GLY A 5 8.198 6.464 3.477 1.00 5.33 H new ATOM 0 HA2 GLY A 5 6.219 5.929 4.467 1.00 4.84 H new ATOM 0 HA3 GLY A 5 5.329 6.694 3.166 1.00 4.84 H new ATOM 70 N GLY A 6 4.981 4.629 1.796 1.00 3.56 N ATOM 71 CA GLY A 6 4.639 3.380 1.156 1.00 3.26 C ATOM 72 C GLY A 6 5.214 3.279 -0.229 1.00 2.41 C ATOM 73 O GLY A 6 6.422 3.116 -0.410 1.00 2.70 O ATOM 0 H GLY A 6 4.495 5.447 1.430 1.00 3.56 H new ATOM 0 HA2 GLY A 6 5.005 2.551 1.761 1.00 3.26 H new ATOM 0 HA3 GLY A 6 3.554 3.284 1.106 1.00 3.26 H new ATOM 77 N CYS A 7 4.346 3.378 -1.208 1.00 1.63 N ATOM 78 CA CYS A 7 4.746 3.308 -2.593 1.00 0.88 C ATOM 79 C CYS A 7 4.251 4.568 -3.297 1.00 0.58 C ATOM 80 O CYS A 7 4.243 5.648 -2.698 1.00 0.75 O ATOM 81 CB CYS A 7 4.155 2.038 -3.216 1.00 0.51 C ATOM 82 SG CYS A 7 4.824 1.600 -4.857 1.00 1.33 S ATOM 0 H CYS A 7 3.344 3.509 -1.067 1.00 1.63 H new ATOM 0 HA CYS A 7 5.830 3.258 -2.694 1.00 0.88 H new ATOM 0 HB2 CYS A 7 4.327 1.204 -2.536 1.00 0.51 H new ATOM 0 HB3 CYS A 7 3.075 2.162 -3.302 1.00 0.51 H new ATOM 87 N VAL A 8 3.841 4.436 -4.548 1.00 0.59 N ATOM 88 CA VAL A 8 3.270 5.553 -5.290 1.00 0.57 C ATOM 89 C VAL A 8 1.923 5.989 -4.700 1.00 0.57 C ATOM 90 O VAL A 8 1.470 5.447 -3.689 1.00 0.65 O ATOM 91 CB VAL A 8 3.080 5.175 -6.770 1.00 0.88 C ATOM 92 CG1 VAL A 8 4.429 5.078 -7.468 1.00 1.16 C ATOM 93 CG2 VAL A 8 2.325 3.856 -6.870 1.00 0.96 C ATOM 0 H VAL A 8 3.892 3.564 -5.074 1.00 0.59 H new ATOM 0 HA VAL A 8 3.968 6.386 -5.212 1.00 0.57 H new ATOM 0 HB VAL A 8 2.497 5.951 -7.266 1.00 0.88 H new ATOM 0 HG11 VAL A 8 4.279 4.810 -8.514 1.00 1.16 H new ATOM 0 HG12 VAL A 8 4.939 6.040 -7.409 1.00 1.16 H new ATOM 0 HG13 VAL A 8 5.036 4.315 -6.981 1.00 1.16 H new ATOM 0 HG21 VAL A 8 2.192 3.591 -7.919 1.00 0.96 H new ATOM 0 HG22 VAL A 8 2.893 3.073 -6.367 1.00 0.96 H new ATOM 0 HG23 VAL A 8 1.349 3.958 -6.395 1.00 0.96 H new ATOM 103 N ALA A 9 1.288 6.967 -5.342 1.00 0.73 N ATOM 104 CA ALA A 9 0.004 7.493 -4.878 1.00 0.90 C ATOM 105 C ALA A 9 -1.037 6.381 -4.739 1.00 0.93 C ATOM 106 O ALA A 9 -1.257 5.605 -5.669 1.00 1.91 O ATOM 107 CB ALA A 9 -0.504 8.579 -5.822 1.00 1.18 C ATOM 0 H ALA A 9 1.642 7.413 -6.188 1.00 0.73 H new ATOM 0 HA ALA A 9 0.163 7.930 -3.892 1.00 0.90 H new ATOM 0 HB1 ALA A 9 -1.460 8.958 -5.460 1.00 1.18 H new ATOM 0 HB2 ALA A 9 0.218 9.394 -5.861 1.00 1.18 H new ATOM 0 HB3 ALA A 9 -0.634 8.162 -6.821 1.00 1.18 H new ATOM 113 N GLY A 10 -1.658 6.303 -3.563 1.00 0.53 N ATOM 114 CA GLY A 10 -2.672 5.290 -3.308 1.00 0.42 C ATOM 115 C GLY A 10 -2.086 3.935 -2.948 1.00 0.35 C ATOM 116 O GLY A 10 -2.822 2.996 -2.625 1.00 0.46 O ATOM 0 H GLY A 10 -1.476 6.927 -2.777 1.00 0.53 H new ATOM 0 HA2 GLY A 10 -3.317 5.627 -2.497 1.00 0.42 H new ATOM 0 HA3 GLY A 10 -3.301 5.184 -4.192 1.00 0.42 H new ATOM 120 N TYR A 11 -0.764 3.830 -2.984 1.00 0.31 N ATOM 121 CA TYR A 11 -0.098 2.556 -2.759 1.00 0.30 C ATOM 122 C TYR A 11 0.735 2.561 -1.486 1.00 0.38 C ATOM 123 O TYR A 11 1.434 3.527 -1.176 1.00 0.60 O ATOM 124 CB TYR A 11 0.775 2.190 -3.956 1.00 0.31 C ATOM 125 CG TYR A 11 -0.003 1.597 -5.101 1.00 0.26 C ATOM 126 CD1 TYR A 11 -0.728 2.412 -5.953 1.00 0.46 C ATOM 127 CD2 TYR A 11 -0.020 0.230 -5.328 1.00 0.31 C ATOM 128 CE1 TYR A 11 -1.436 1.887 -7.010 1.00 0.51 C ATOM 129 CE2 TYR A 11 -0.726 -0.306 -6.384 1.00 0.35 C ATOM 130 CZ TYR A 11 -1.434 0.488 -7.201 1.00 0.38 C ATOM 131 OH TYR A 11 -2.147 -0.006 -8.273 1.00 0.50 O ATOM 0 H TYR A 11 -0.134 4.611 -3.167 1.00 0.31 H new ATOM 0 HA TYR A 11 -0.877 1.804 -2.639 1.00 0.30 H new ATOM 0 HB2 TYR A 11 1.296 3.082 -4.303 1.00 0.31 H new ATOM 0 HB3 TYR A 11 1.537 1.479 -3.637 1.00 0.31 H new ATOM 0 HD1 TYR A 11 -0.738 3.479 -5.785 1.00 0.46 H new ATOM 0 HD2 TYR A 11 0.528 -0.426 -4.668 1.00 0.31 H new ATOM 0 HE1 TYR A 11 -1.983 2.533 -7.681 1.00 0.51 H new ATOM 0 HE2 TYR A 11 -0.709 -1.372 -6.555 1.00 0.35 H new ATOM 0 HH TYR A 11 -2.067 -0.982 -8.297 1.00 0.50 H new ATOM 141 N MET A 12 0.653 1.453 -0.767 1.00 0.41 N ATOM 142 CA MET A 12 1.388 1.250 0.472 1.00 0.48 C ATOM 143 C MET A 12 2.529 0.267 0.243 1.00 0.45 C ATOM 144 O MET A 12 2.555 -0.440 -0.771 1.00 0.59 O ATOM 145 CB MET A 12 0.442 0.707 1.547 1.00 0.57 C ATOM 146 CG MET A 12 -0.307 -0.551 1.118 1.00 0.63 C ATOM 147 SD MET A 12 -1.371 -1.203 2.413 1.00 1.00 S ATOM 148 CE MET A 12 -0.157 -1.666 3.648 1.00 1.75 C ATOM 0 H MET A 12 0.068 0.660 -1.030 1.00 0.41 H new ATOM 0 HA MET A 12 1.802 2.202 0.804 1.00 0.48 H new ATOM 0 HB2 MET A 12 1.015 0.490 2.448 1.00 0.57 H new ATOM 0 HB3 MET A 12 -0.281 1.480 1.808 1.00 0.57 H new ATOM 0 HG2 MET A 12 -0.909 -0.327 0.237 1.00 0.63 H new ATOM 0 HG3 MET A 12 0.413 -1.316 0.826 1.00 0.63 H new ATOM 0 HE1 MET A 12 -0.590 -2.402 4.325 1.00 1.75 H new ATOM 0 HE2 MET A 12 0.717 -2.094 3.157 1.00 1.75 H new ATOM 0 HE3 MET A 12 0.141 -0.783 4.214 1.00 1.75 H new ATOM 158 N ARG A 13 3.462 0.213 1.180 1.00 0.52 N ATOM 159 CA ARG A 13 4.585 -0.702 1.075 1.00 0.53 C ATOM 160 C ARG A 13 4.401 -1.860 2.043 1.00 0.52 C ATOM 161 O ARG A 13 4.511 -1.691 3.256 1.00 0.83 O ATOM 162 CB ARG A 13 5.902 0.019 1.371 1.00 0.72 C ATOM 163 CG ARG A 13 6.956 -0.154 0.288 1.00 1.27 C ATOM 164 CD ARG A 13 7.332 -1.615 0.085 1.00 1.36 C ATOM 165 NE ARG A 13 7.939 -2.202 1.279 1.00 1.42 N ATOM 166 CZ ARG A 13 9.107 -2.848 1.280 1.00 2.00 C ATOM 167 NH1 ARG A 13 9.791 -2.997 0.157 1.00 2.38 N ATOM 168 NH2 ARG A 13 9.587 -3.341 2.411 1.00 2.51 N ATOM 0 H ARG A 13 3.463 0.791 2.020 1.00 0.52 H new ATOM 0 HA ARG A 13 4.623 -1.086 0.055 1.00 0.53 H new ATOM 0 HB2 ARG A 13 5.701 1.082 1.502 1.00 0.72 H new ATOM 0 HB3 ARG A 13 6.302 -0.349 2.316 1.00 0.72 H new ATOM 0 HG2 ARG A 13 6.583 0.258 -0.650 1.00 1.27 H new ATOM 0 HG3 ARG A 13 7.846 0.416 0.555 1.00 1.27 H new ATOM 0 HD2 ARG A 13 6.442 -2.183 -0.184 1.00 1.36 H new ATOM 0 HD3 ARG A 13 8.027 -1.696 -0.751 1.00 1.36 H new ATOM 0 HE ARG A 13 7.440 -2.112 2.164 1.00 1.42 H new ATOM 0 HH11 ARG A 13 9.426 -2.617 -0.717 1.00 2.38 H new ATOM 0 HH12 ARG A 13 10.683 -3.492 0.165 1.00 2.38 H new ATOM 0 HH21 ARG A 13 9.064 -3.227 3.279 1.00 2.51 H new ATOM 0 HH22 ARG A 13 10.479 -3.835 2.414 1.00 2.51 H new ATOM 182 N THR A 14 4.126 -3.033 1.499 1.00 0.37 N ATOM 183 CA THR A 14 3.881 -4.210 2.313 1.00 0.48 C ATOM 184 C THR A 14 5.195 -4.880 2.711 1.00 0.43 C ATOM 185 O THR A 14 6.224 -4.666 2.064 1.00 0.39 O ATOM 186 CB THR A 14 3.005 -5.222 1.554 1.00 0.64 C ATOM 187 OG1 THR A 14 3.626 -5.576 0.315 1.00 0.67 O ATOM 188 CG2 THR A 14 1.624 -4.649 1.283 1.00 0.80 C ATOM 0 H THR A 14 4.067 -3.195 0.494 1.00 0.37 H new ATOM 0 HA THR A 14 3.359 -3.886 3.214 1.00 0.48 H new ATOM 0 HB THR A 14 2.898 -6.111 2.176 1.00 0.64 H new ATOM 0 HG1 THR A 14 3.516 -4.844 -0.327 1.00 0.67 H new ATOM 0 HG21 THR A 14 1.024 -5.384 0.746 1.00 0.80 H new ATOM 0 HG22 THR A 14 1.139 -4.406 2.228 1.00 0.80 H new ATOM 0 HG23 THR A 14 1.717 -3.746 0.680 1.00 0.80 H new ATOM 196 N PRO A 15 5.175 -5.702 3.778 1.00 0.58 N ATOM 197 CA PRO A 15 6.344 -6.482 4.215 1.00 0.62 C ATOM 198 C PRO A 15 6.747 -7.526 3.175 1.00 0.64 C ATOM 199 O PRO A 15 7.775 -8.190 3.296 1.00 0.83 O ATOM 200 CB PRO A 15 5.871 -7.167 5.504 1.00 0.81 C ATOM 201 CG PRO A 15 4.652 -6.417 5.922 1.00 1.15 C ATOM 202 CD PRO A 15 4.018 -5.922 4.658 1.00 0.81 C ATOM 0 HA PRO A 15 7.223 -5.854 4.359 1.00 0.62 H new ATOM 0 HB2 PRO A 15 5.646 -8.219 5.331 1.00 0.81 H new ATOM 0 HB3 PRO A 15 6.640 -7.129 6.275 1.00 0.81 H new ATOM 0 HG2 PRO A 15 3.968 -7.061 6.475 1.00 1.15 H new ATOM 0 HG3 PRO A 15 4.911 -5.587 6.580 1.00 1.15 H new ATOM 0 HD2 PRO A 15 3.325 -6.652 4.240 1.00 0.81 H new ATOM 0 HD3 PRO A 15 3.454 -5.004 4.821 1.00 0.81 H new ATOM 210 N ASP A 16 5.921 -7.657 2.152 1.00 0.61 N ATOM 211 CA ASP A 16 6.197 -8.542 1.031 1.00 0.75 C ATOM 212 C ASP A 16 7.187 -7.874 0.081 1.00 0.71 C ATOM 213 O ASP A 16 7.873 -8.536 -0.698 1.00 0.95 O ATOM 214 CB ASP A 16 4.885 -8.858 0.300 1.00 0.90 C ATOM 215 CG ASP A 16 5.065 -9.757 -0.908 1.00 1.42 C ATOM 216 OD1 ASP A 16 5.083 -10.995 -0.738 1.00 1.81 O ATOM 217 OD2 ASP A 16 5.216 -9.230 -2.026 1.00 2.10 O ATOM 0 H ASP A 16 5.038 -7.152 2.074 1.00 0.61 H new ATOM 0 HA ASP A 16 6.635 -9.472 1.394 1.00 0.75 H new ATOM 0 HB2 ASP A 16 4.196 -9.334 0.997 1.00 0.90 H new ATOM 0 HB3 ASP A 16 4.422 -7.924 -0.018 1.00 0.90 H new ATOM 222 N GLY A 17 7.276 -6.553 0.182 1.00 0.52 N ATOM 223 CA GLY A 17 8.103 -5.789 -0.727 1.00 0.62 C ATOM 224 C GLY A 17 7.325 -5.380 -1.954 1.00 0.56 C ATOM 225 O GLY A 17 7.896 -4.952 -2.960 1.00 0.86 O ATOM 0 H GLY A 17 6.786 -5.996 0.882 1.00 0.52 H new ATOM 0 HA2 GLY A 17 8.482 -4.902 -0.220 1.00 0.62 H new ATOM 0 HA3 GLY A 17 8.969 -6.382 -1.022 1.00 0.62 H new ATOM 229 N ARG A 18 6.011 -5.485 -1.854 1.00 0.45 N ATOM 230 CA ARG A 18 5.132 -5.243 -2.984 1.00 0.49 C ATOM 231 C ARG A 18 4.286 -3.998 -2.744 1.00 0.38 C ATOM 232 O ARG A 18 3.920 -3.697 -1.601 1.00 0.50 O ATOM 233 CB ARG A 18 4.224 -6.456 -3.186 1.00 0.72 C ATOM 234 CG ARG A 18 3.648 -6.587 -4.585 1.00 1.54 C ATOM 235 CD ARG A 18 2.818 -7.853 -4.706 1.00 2.10 C ATOM 236 NE ARG A 18 3.510 -9.006 -4.122 1.00 2.61 N ATOM 237 CZ ARG A 18 3.448 -10.245 -4.603 1.00 3.23 C ATOM 238 NH1 ARG A 18 2.734 -10.509 -5.691 1.00 3.54 N ATOM 239 NH2 ARG A 18 4.097 -11.226 -3.986 1.00 3.91 N ATOM 0 H ARG A 18 5.526 -5.739 -0.993 1.00 0.45 H new ATOM 0 HA ARG A 18 5.736 -5.084 -3.877 1.00 0.49 H new ATOM 0 HB2 ARG A 18 4.789 -7.359 -2.953 1.00 0.72 H new ATOM 0 HB3 ARG A 18 3.402 -6.401 -2.472 1.00 0.72 H new ATOM 0 HG2 ARG A 18 3.031 -5.718 -4.813 1.00 1.54 H new ATOM 0 HG3 ARG A 18 4.456 -6.604 -5.316 1.00 1.54 H new ATOM 0 HD2 ARG A 18 1.860 -7.711 -4.206 1.00 2.10 H new ATOM 0 HD3 ARG A 18 2.603 -8.050 -5.756 1.00 2.10 H new ATOM 0 HE ARG A 18 4.078 -8.847 -3.290 1.00 2.61 H new ATOM 0 HH11 ARG A 18 2.229 -9.760 -6.164 1.00 3.54 H new ATOM 0 HH12 ARG A 18 2.691 -11.461 -6.054 1.00 3.54 H new ATOM 0 HH21 ARG A 18 4.641 -11.028 -3.146 1.00 3.91 H new ATOM 0 HH22 ARG A 18 4.051 -12.177 -4.352 1.00 3.91 H new ATOM 253 N CYS A 19 3.985 -3.275 -3.812 1.00 0.33 N ATOM 254 CA CYS A 19 3.112 -2.114 -3.721 1.00 0.36 C ATOM 255 C CYS A 19 1.649 -2.546 -3.790 1.00 0.39 C ATOM 256 O CYS A 19 1.179 -3.043 -4.814 1.00 0.56 O ATOM 257 CB CYS A 19 3.424 -1.116 -4.837 1.00 0.51 C ATOM 258 SG CYS A 19 5.107 -0.413 -4.755 1.00 0.57 S ATOM 0 H CYS A 19 4.332 -3.471 -4.751 1.00 0.33 H new ATOM 0 HA CYS A 19 3.288 -1.624 -2.763 1.00 0.36 H new ATOM 0 HB2 CYS A 19 3.294 -1.611 -5.800 1.00 0.51 H new ATOM 0 HB3 CYS A 19 2.699 -0.303 -4.796 1.00 0.51 H new ATOM 263 N LYS A 20 0.944 -2.358 -2.690 1.00 0.36 N ATOM 264 CA LYS A 20 -0.453 -2.738 -2.595 1.00 0.44 C ATOM 265 C LYS A 20 -1.283 -1.467 -2.458 1.00 0.37 C ATOM 266 O LYS A 20 -0.922 -0.576 -1.699 1.00 0.34 O ATOM 267 CB LYS A 20 -0.659 -3.652 -1.380 1.00 0.58 C ATOM 268 CG LYS A 20 -2.042 -4.284 -1.289 1.00 1.13 C ATOM 269 CD LYS A 20 -2.180 -5.131 -0.031 1.00 1.45 C ATOM 270 CE LYS A 20 -3.511 -5.868 0.021 1.00 2.03 C ATOM 271 NZ LYS A 20 -3.596 -6.944 -1.004 1.00 2.73 N ATOM 0 H LYS A 20 1.322 -1.939 -1.840 1.00 0.36 H new ATOM 0 HA LYS A 20 -0.763 -3.284 -3.486 1.00 0.44 H new ATOM 0 HB2 LYS A 20 0.088 -4.446 -1.408 1.00 0.58 H new ATOM 0 HB3 LYS A 20 -0.477 -3.075 -0.473 1.00 0.58 H new ATOM 0 HG2 LYS A 20 -2.802 -3.503 -1.290 1.00 1.13 H new ATOM 0 HG3 LYS A 20 -2.220 -4.903 -2.168 1.00 1.13 H new ATOM 0 HD2 LYS A 20 -1.365 -5.853 0.010 1.00 1.45 H new ATOM 0 HD3 LYS A 20 -2.085 -4.493 0.847 1.00 1.45 H new ATOM 0 HE2 LYS A 20 -3.647 -6.301 1.012 1.00 2.03 H new ATOM 0 HE3 LYS A 20 -4.324 -5.158 -0.131 1.00 2.03 H new ATOM 0 HZ1 LYS A 20 -4.457 -7.506 -0.847 1.00 2.73 H new ATOM 0 HZ2 LYS A 20 -3.629 -6.518 -1.952 1.00 2.73 H new ATOM 0 HZ3 LYS A 20 -2.762 -7.560 -0.930 1.00 2.73 H new ATOM 285 N PRO A 21 -2.374 -1.334 -3.206 1.00 0.42 N ATOM 286 CA PRO A 21 -3.176 -0.121 -3.173 1.00 0.42 C ATOM 287 C PRO A 21 -4.186 -0.111 -2.030 1.00 0.36 C ATOM 288 O PRO A 21 -5.182 -0.833 -2.047 1.00 0.36 O ATOM 289 CB PRO A 21 -3.868 -0.156 -4.519 1.00 0.53 C ATOM 290 CG PRO A 21 -4.079 -1.608 -4.787 1.00 0.57 C ATOM 291 CD PRO A 21 -2.908 -2.325 -4.158 1.00 0.53 C ATOM 0 HA PRO A 21 -2.578 0.774 -3.002 1.00 0.42 H new ATOM 0 HB2 PRO A 21 -4.814 0.386 -4.494 1.00 0.53 H new ATOM 0 HB3 PRO A 21 -3.256 0.307 -5.293 1.00 0.53 H new ATOM 0 HG2 PRO A 21 -5.021 -1.950 -4.359 1.00 0.57 H new ATOM 0 HG3 PRO A 21 -4.126 -1.804 -5.858 1.00 0.57 H new ATOM 0 HD2 PRO A 21 -3.220 -3.239 -3.654 1.00 0.53 H new ATOM 0 HD3 PRO A 21 -2.164 -2.609 -4.902 1.00 0.53 H new ATOM 299 N THR A 22 -3.946 0.746 -1.053 1.00 0.42 N ATOM 300 CA THR A 22 -4.759 0.787 0.155 1.00 0.47 C ATOM 301 C THR A 22 -6.122 1.442 -0.108 1.00 0.38 C ATOM 302 O THR A 22 -6.914 1.667 0.817 1.00 0.42 O ATOM 303 CB THR A 22 -4.016 1.544 1.278 1.00 0.70 C ATOM 304 OG1 THR A 22 -4.799 1.568 2.477 1.00 1.58 O ATOM 305 CG2 THR A 22 -3.689 2.969 0.842 1.00 1.11 C ATOM 0 H THR A 22 -3.189 1.429 -1.071 1.00 0.42 H new ATOM 0 HA THR A 22 -4.934 -0.241 0.472 1.00 0.47 H new ATOM 0 HB THR A 22 -3.084 1.016 1.479 1.00 0.70 H new ATOM 0 HG1 THR A 22 -5.751 1.578 2.246 1.00 1.58 H new ATOM 0 HG21 THR A 22 -3.166 3.485 1.647 1.00 1.11 H new ATOM 0 HG22 THR A 22 -3.055 2.942 -0.044 1.00 1.11 H new ATOM 0 HG23 THR A 22 -4.613 3.500 0.611 1.00 1.11 H new ATOM 313 N PHE A 23 -6.412 1.710 -1.375 1.00 0.36 N ATOM 314 CA PHE A 23 -7.642 2.406 -1.737 1.00 0.43 C ATOM 315 C PHE A 23 -8.844 1.507 -1.472 1.00 0.34 C ATOM 316 O PHE A 23 -9.904 1.967 -1.059 1.00 0.43 O ATOM 317 CB PHE A 23 -7.625 2.853 -3.209 1.00 0.58 C ATOM 318 CG PHE A 23 -8.082 1.794 -4.179 1.00 0.59 C ATOM 319 CD1 PHE A 23 -7.220 0.778 -4.573 1.00 0.58 C ATOM 320 CD2 PHE A 23 -9.362 1.817 -4.700 1.00 0.73 C ATOM 321 CE1 PHE A 23 -7.627 -0.187 -5.472 1.00 0.70 C ATOM 322 CE2 PHE A 23 -9.774 0.855 -5.602 1.00 0.83 C ATOM 323 CZ PHE A 23 -8.942 -0.165 -5.953 1.00 0.81 C ATOM 0 H PHE A 23 -5.818 1.458 -2.165 1.00 0.36 H new ATOM 0 HA PHE A 23 -7.718 3.301 -1.120 1.00 0.43 H new ATOM 0 HB2 PHE A 23 -8.263 3.730 -3.319 1.00 0.58 H new ATOM 0 HB3 PHE A 23 -6.613 3.160 -3.473 1.00 0.58 H new ATOM 0 HD1 PHE A 23 -6.218 0.743 -4.171 1.00 0.58 H new ATOM 0 HD2 PHE A 23 -10.047 2.595 -4.399 1.00 0.73 H new ATOM 0 HE1 PHE A 23 -6.938 -0.951 -5.801 1.00 0.70 H new ATOM 0 HE2 PHE A 23 -10.763 0.912 -6.032 1.00 0.83 H new ATOM 0 HZ PHE A 23 -9.295 -0.954 -6.600 1.00 0.81 H new ATOM 333 N TYR A 24 -8.668 0.210 -1.674 1.00 0.32 N ATOM 334 CA TYR A 24 -9.771 -0.710 -1.497 1.00 0.47 C ATOM 335 C TYR A 24 -9.961 -1.008 -0.014 1.00 0.45 C ATOM 336 O TYR A 24 -11.003 -1.504 0.400 1.00 0.65 O ATOM 337 CB TYR A 24 -9.571 -1.994 -2.310 1.00 0.90 C ATOM 338 CG TYR A 24 -8.928 -3.119 -1.543 1.00 0.58 C ATOM 339 CD1 TYR A 24 -7.551 -3.254 -1.491 1.00 0.70 C ATOM 340 CD2 TYR A 24 -9.710 -4.046 -0.874 1.00 1.31 C ATOM 341 CE1 TYR A 24 -6.968 -4.284 -0.788 1.00 1.56 C ATOM 342 CE2 TYR A 24 -9.138 -5.079 -0.164 1.00 2.25 C ATOM 343 CZ TYR A 24 -7.762 -5.195 -0.128 1.00 2.37 C ATOM 344 OH TYR A 24 -7.173 -6.215 0.580 1.00 3.35 O ATOM 0 H TYR A 24 -7.787 -0.220 -1.956 1.00 0.32 H new ATOM 0 HA TYR A 24 -10.679 -0.240 -1.875 1.00 0.47 H new ATOM 0 HB2 TYR A 24 -10.539 -2.330 -2.681 1.00 0.90 H new ATOM 0 HB3 TYR A 24 -8.957 -1.766 -3.181 1.00 0.90 H new ATOM 0 HD1 TYR A 24 -6.926 -2.542 -2.009 1.00 0.70 H new ATOM 0 HD2 TYR A 24 -10.786 -3.958 -0.909 1.00 1.31 H new ATOM 0 HE1 TYR A 24 -5.893 -4.377 -0.754 1.00 1.56 H new ATOM 0 HE2 TYR A 24 -9.759 -5.791 0.359 1.00 2.25 H new ATOM 0 HH TYR A 24 -7.867 -6.772 0.990 1.00 3.35 H new ATOM 354 N GLN A 25 -8.953 -0.680 0.784 1.00 0.43 N ATOM 355 CA GLN A 25 -9.035 -0.850 2.224 1.00 0.67 C ATOM 356 C GLN A 25 -9.815 0.298 2.846 1.00 0.70 C ATOM 357 O GLN A 25 -10.454 0.129 3.882 1.00 0.96 O ATOM 358 CB GLN A 25 -7.640 -0.949 2.843 1.00 0.79 C ATOM 359 CG GLN A 25 -6.996 -2.318 2.669 1.00 0.91 C ATOM 360 CD GLN A 25 -7.722 -3.398 3.460 1.00 1.32 C ATOM 361 OE1 GLN A 25 -8.312 -3.127 4.505 1.00 1.87 O ATOM 362 NE2 GLN A 25 -7.694 -4.631 2.974 1.00 2.12 N ATOM 0 H GLN A 25 -8.068 -0.294 0.455 1.00 0.43 H new ATOM 0 HA GLN A 25 -9.561 -1.782 2.429 1.00 0.67 H new ATOM 0 HB2 GLN A 25 -6.996 -0.193 2.393 1.00 0.79 H new ATOM 0 HB3 GLN A 25 -7.706 -0.719 3.906 1.00 0.79 H new ATOM 0 HG2 GLN A 25 -6.992 -2.584 1.612 1.00 0.91 H new ATOM 0 HG3 GLN A 25 -5.955 -2.272 2.990 1.00 0.91 H new ATOM 0 HE21 GLN A 25 -7.197 -4.825 2.105 1.00 2.12 H new ATOM 0 HE22 GLN A 25 -8.170 -5.385 3.469 1.00 2.12 H new ATOM 371 N LEU A 26 -9.765 1.474 2.217 1.00 0.59 N ATOM 372 CA LEU A 26 -10.566 2.599 2.689 1.00 0.83 C ATOM 373 C LEU A 26 -12.021 2.479 2.228 1.00 0.81 C ATOM 374 O LEU A 26 -12.930 2.973 2.895 1.00 1.07 O ATOM 375 CB LEU A 26 -9.953 3.944 2.263 1.00 1.04 C ATOM 376 CG LEU A 26 -9.659 4.134 0.774 1.00 0.91 C ATOM 377 CD1 LEU A 26 -10.839 4.781 0.059 1.00 1.57 C ATOM 378 CD2 LEU A 26 -8.398 4.963 0.590 1.00 1.17 C ATOM 0 H LEU A 26 -9.190 1.668 1.397 1.00 0.59 H new ATOM 0 HA LEU A 26 -10.562 2.569 3.779 1.00 0.83 H new ATOM 0 HB2 LEU A 26 -10.629 4.739 2.579 1.00 1.04 H new ATOM 0 HB3 LEU A 26 -9.021 4.080 2.812 1.00 1.04 H new ATOM 0 HG LEU A 26 -9.500 3.152 0.329 1.00 0.91 H new ATOM 0 HD11 LEU A 26 -10.601 4.904 -0.998 1.00 1.57 H new ATOM 0 HD12 LEU A 26 -11.719 4.146 0.162 1.00 1.57 H new ATOM 0 HD13 LEU A 26 -11.042 5.757 0.501 1.00 1.57 H new ATOM 0 HD21 LEU A 26 -8.199 5.091 -0.474 1.00 1.17 H new ATOM 0 HD22 LEU A 26 -8.534 5.940 1.054 1.00 1.17 H new ATOM 0 HD23 LEU A 26 -7.556 4.453 1.058 1.00 1.17 H new ATOM 390 N ILE A 27 -12.247 1.829 1.089 1.00 0.57 N ATOM 391 CA ILE A 27 -13.614 1.609 0.613 1.00 0.65 C ATOM 392 C ILE A 27 -14.253 0.376 1.246 1.00 0.74 C ATOM 393 O ILE A 27 -15.465 0.344 1.461 1.00 1.01 O ATOM 394 CB ILE A 27 -13.694 1.492 -0.923 1.00 0.69 C ATOM 395 CG1 ILE A 27 -12.600 0.575 -1.458 1.00 0.97 C ATOM 396 CG2 ILE A 27 -13.615 2.874 -1.564 1.00 1.53 C ATOM 397 CD1 ILE A 27 -12.512 0.560 -2.964 1.00 1.59 C ATOM 0 H ILE A 27 -11.517 1.450 0.486 1.00 0.57 H new ATOM 0 HA ILE A 27 -14.172 2.493 0.921 1.00 0.65 H new ATOM 0 HB ILE A 27 -14.654 1.048 -1.186 1.00 0.69 H new ATOM 0 HG12 ILE A 27 -11.640 0.890 -1.049 1.00 0.97 H new ATOM 0 HG13 ILE A 27 -12.781 -0.439 -1.102 1.00 0.97 H new ATOM 0 HG21 ILE A 27 -13.673 2.776 -2.648 1.00 1.53 H new ATOM 0 HG22 ILE A 27 -14.444 3.487 -1.210 1.00 1.53 H new ATOM 0 HG23 ILE A 27 -12.672 3.348 -1.292 1.00 1.53 H new ATOM 0 HD11 ILE A 27 -11.713 -0.113 -3.275 1.00 1.59 H new ATOM 0 HD12 ILE A 27 -13.459 0.216 -3.380 1.00 1.59 H new ATOM 0 HD13 ILE A 27 -12.301 1.566 -3.326 1.00 1.59 H new ATOM 409 N THR A 28 -13.443 -0.631 1.548 1.00 0.76 N ATOM 410 CA THR A 28 -13.950 -1.852 2.153 1.00 1.06 C ATOM 411 C THR A 28 -13.495 -1.958 3.605 1.00 1.57 C ATOM 412 O THR A 28 -12.340 -2.364 3.847 1.00 2.06 O ATOM 413 CB THR A 28 -13.488 -3.097 1.367 1.00 1.31 C ATOM 414 OG1 THR A 28 -13.807 -2.930 -0.021 1.00 2.14 O ATOM 415 CG2 THR A 28 -14.156 -4.360 1.901 1.00 1.54 C ATOM 416 OXT THR A 28 -14.296 -1.628 4.505 1.00 2.21 O ATOM 0 H THR A 28 -12.436 -0.625 1.384 1.00 0.76 H new ATOM 0 HA THR A 28 -15.039 -1.810 2.123 1.00 1.06 H new ATOM 0 HB THR A 28 -12.410 -3.204 1.489 1.00 1.31 H new ATOM 0 HG1 THR A 28 -13.513 -3.719 -0.522 1.00 2.14 H new ATOM 0 HG21 THR A 28 -13.813 -5.222 1.330 1.00 1.54 H new ATOM 0 HG22 THR A 28 -13.895 -4.493 2.951 1.00 1.54 H new ATOM 0 HG23 THR A 28 -15.238 -4.268 1.805 1.00 1.54 H new TER 424 THR A 28