USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 239 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+ -177:sc= 0.388 (180deg=0.37) USER MOD Single : A 2 SER OG : rot -48:sc= 1.23 USER MOD Single : A 6 ASN : amide:sc= -0.141 X(o=-0.14,f=-0.57) USER MOD Single : A 13 SER OG : rot 83:sc= 1.27 USER MOD Single : A 16 SER OG : rot -104:sc= 1.22 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00401) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 35.318 21.087 25.757 1.00 0.00 N ATOM 2 CA GLY A 1 36.077 21.093 27.016 1.00 0.00 C ATOM 3 C GLY A 1 36.154 19.698 27.577 1.00 0.00 C ATOM 4 O GLY A 1 37.186 19.043 27.457 1.00 0.00 O ATOM 0 H1 GLY A 1 35.313 22.044 25.350 1.00 0.00 H new ATOM 0 H2 GLY A 1 35.763 20.428 25.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 34.340 20.784 25.942 1.00 0.00 H new ATOM 0 HA2 GLY A 1 37.081 21.480 26.843 1.00 0.00 H new ATOM 0 HA3 GLY A 1 35.599 21.757 27.736 1.00 0.00 H new ATOM 10 N SER A 2 35.047 19.231 28.152 1.00 0.00 N ATOM 11 CA SER A 2 34.816 17.842 28.569 1.00 0.00 C ATOM 12 C SER A 2 34.939 16.842 27.407 1.00 0.00 C ATOM 13 O SER A 2 35.513 15.763 27.563 1.00 0.00 O ATOM 14 CB SER A 2 33.418 17.765 29.201 1.00 0.00 C ATOM 15 OG SER A 2 32.378 17.986 28.253 1.00 0.00 O ATOM 0 H SER A 2 34.249 19.834 28.350 1.00 0.00 H new ATOM 0 HA SER A 2 35.586 17.561 29.288 1.00 0.00 H new ATOM 0 HB2 SER A 2 33.284 16.786 29.661 1.00 0.00 H new ATOM 0 HB3 SER A 2 33.342 18.505 29.998 1.00 0.00 H new ATOM 0 HG SER A 2 32.586 18.780 27.718 1.00 0.00 H new ATOM 21 N ALA A 3 34.468 17.239 26.222 1.00 0.00 N ATOM 22 CA ALA A 3 34.577 16.518 24.959 1.00 0.00 C ATOM 23 C ALA A 3 34.826 17.493 23.787 1.00 0.00 C ATOM 24 O ALA A 3 34.605 18.703 23.914 1.00 0.00 O ATOM 25 CB ALA A 3 33.280 15.720 24.759 1.00 0.00 C ATOM 0 H ALA A 3 33.972 18.124 26.116 1.00 0.00 H new ATOM 0 HA ALA A 3 35.428 15.838 24.985 1.00 0.00 H new ATOM 0 HB1 ALA A 3 33.333 15.169 23.820 1.00 0.00 H new ATOM 0 HB2 ALA A 3 33.153 15.019 25.584 1.00 0.00 H new ATOM 0 HB3 ALA A 3 32.432 16.405 24.731 1.00 0.00 H new ATOM 31 N PHE A 4 35.226 16.951 22.632 1.00 0.00 N ATOM 32 CA PHE A 4 35.275 17.662 21.344 1.00 0.00 C ATOM 33 C PHE A 4 33.878 18.159 20.926 1.00 0.00 C ATOM 34 O PHE A 4 32.880 17.497 21.224 1.00 0.00 O ATOM 35 CB PHE A 4 35.878 16.708 20.299 1.00 0.00 C ATOM 36 CG PHE A 4 35.966 17.242 18.879 1.00 0.00 C ATOM 37 CD1 PHE A 4 34.897 17.051 17.980 1.00 0.00 C ATOM 38 CD2 PHE A 4 37.123 17.917 18.446 1.00 0.00 C ATOM 39 CE1 PHE A 4 34.977 17.549 16.667 1.00 0.00 C ATOM 40 CE2 PHE A 4 37.203 18.412 17.131 1.00 0.00 C ATOM 41 CZ PHE A 4 36.126 18.237 16.243 1.00 0.00 C ATOM 0 H PHE A 4 35.533 15.981 22.562 1.00 0.00 H new ATOM 0 HA PHE A 4 35.899 18.551 21.430 1.00 0.00 H new ATOM 0 HB2 PHE A 4 36.881 16.432 20.625 1.00 0.00 H new ATOM 0 HB3 PHE A 4 35.284 15.794 20.286 1.00 0.00 H new ATOM 0 HD1 PHE A 4 34.013 16.520 18.301 1.00 0.00 H new ATOM 0 HD2 PHE A 4 37.952 18.055 19.125 1.00 0.00 H new ATOM 0 HE1 PHE A 4 34.154 17.402 15.984 1.00 0.00 H new ATOM 0 HE2 PHE A 4 38.093 18.928 16.803 1.00 0.00 H new ATOM 0 HZ PHE A 4 36.182 18.630 15.239 1.00 0.00 H new ATOM 51 N CYS A 5 33.787 19.308 20.248 1.00 0.00 N ATOM 52 CA CYS A 5 32.508 19.931 19.868 1.00 0.00 C ATOM 53 C CYS A 5 32.177 19.743 18.379 1.00 0.00 C ATOM 54 O CYS A 5 32.997 20.069 17.520 1.00 0.00 O ATOM 55 CB CYS A 5 32.539 21.426 20.232 1.00 0.00 C ATOM 56 SG CYS A 5 31.027 22.100 20.980 1.00 0.00 S ATOM 0 H CYS A 5 34.603 19.838 19.944 1.00 0.00 H new ATOM 0 HA CYS A 5 31.716 19.430 20.426 1.00 0.00 H new ATOM 0 HB2 CYS A 5 33.367 21.594 20.921 1.00 0.00 H new ATOM 0 HB3 CYS A 5 32.757 21.994 19.328 1.00 0.00 H new ATOM 61 N ASN A 6 30.952 19.310 18.077 1.00 0.00 N ATOM 62 CA ASN A 6 30.350 19.395 16.745 1.00 0.00 C ATOM 63 C ASN A 6 28.884 19.797 16.867 1.00 0.00 C ATOM 64 O ASN A 6 28.209 19.472 17.840 1.00 0.00 O ATOM 65 CB ASN A 6 30.521 18.056 15.994 1.00 0.00 C ATOM 66 CG ASN A 6 31.021 18.222 14.570 1.00 0.00 C ATOM 67 OD1 ASN A 6 31.866 19.051 14.269 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.528 17.430 13.652 1.00 0.00 N ATOM 0 H ASN A 6 30.336 18.880 18.768 1.00 0.00 H new ATOM 0 HA ASN A 6 30.859 20.162 16.161 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.219 17.426 16.545 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.565 17.533 15.977 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.850 17.506 12.687 1.00 0.00 H new ATOM 0 HD22 ASN A 6 29.822 16.737 13.902 1.00 0.00 H new ATOM 75 N LEU A 7 28.377 20.523 15.881 1.00 0.00 N ATOM 76 CA LEU A 7 27.117 21.235 15.971 1.00 0.00 C ATOM 77 C LEU A 7 25.991 20.486 15.302 1.00 0.00 C ATOM 78 O LEU A 7 24.893 20.534 15.832 1.00 0.00 O ATOM 79 CB LEU A 7 27.320 22.620 15.380 1.00 0.00 C ATOM 80 CG LEU A 7 26.198 23.546 15.810 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.756 24.969 15.913 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.048 23.647 14.804 1.00 0.00 C ATOM 0 H LEU A 7 28.842 20.634 14.980 1.00 0.00 H new ATOM 0 HA LEU A 7 26.818 21.324 17.015 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.279 23.024 15.705 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.352 22.557 14.292 1.00 0.00 H new ATOM 0 HG LEU A 7 25.820 23.134 16.746 1.00 0.00 H new ATOM 0 HD11 LEU A 7 25.962 25.650 16.221 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.560 24.992 16.649 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.143 25.279 14.942 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.288 24.328 15.187 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.427 24.024 13.854 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.609 22.661 14.653 1.00 0.00 H new ATOM 94 N ARG A 8 26.261 19.693 14.265 1.00 0.00 N ATOM 95 CA ARG A 8 25.329 18.630 13.878 1.00 0.00 C ATOM 96 C ARG A 8 25.058 17.701 15.071 1.00 0.00 C ATOM 97 O ARG A 8 23.897 17.485 15.387 1.00 0.00 O ATOM 98 CB ARG A 8 25.784 17.884 12.611 1.00 0.00 C ATOM 99 CG ARG A 8 24.743 16.792 12.322 1.00 0.00 C ATOM 100 CD ARG A 8 24.909 16.053 10.997 1.00 0.00 C ATOM 101 NE ARG A 8 23.822 15.071 10.838 1.00 0.00 N ATOM 102 CZ ARG A 8 22.569 15.293 10.485 1.00 0.00 C ATOM 103 NH1 ARG A 8 22.124 16.481 10.186 1.00 0.00 N ATOM 104 NH2 ARG A 8 21.713 14.316 10.459 1.00 0.00 N ATOM 0 H ARG A 8 27.099 19.762 13.687 1.00 0.00 H new ATOM 0 HA ARG A 8 24.379 19.088 13.604 1.00 0.00 H new ATOM 0 HB2 ARG A 8 25.863 18.571 11.769 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.771 17.445 12.758 1.00 0.00 H new ATOM 0 HG2 ARG A 8 24.775 16.062 13.131 1.00 0.00 H new ATOM 0 HG3 ARG A 8 23.752 17.246 12.342 1.00 0.00 H new ATOM 0 HD2 ARG A 8 24.896 16.762 10.169 1.00 0.00 H new ATOM 0 HD3 ARG A 8 25.875 15.549 10.969 1.00 0.00 H new ATOM 0 HE ARG A 8 24.068 14.099 11.024 1.00 0.00 H new ATOM 0 HH11 ARG A 8 22.752 17.284 10.220 1.00 0.00 H new ATOM 0 HH12 ARG A 8 21.148 16.608 9.918 1.00 0.00 H new ATOM 0 HH21 ARG A 8 22.008 13.373 10.712 1.00 0.00 H new ATOM 0 HH22 ARG A 8 20.746 14.492 10.186 1.00 0.00 H new ATOM 118 N ALA A 9 26.101 17.239 15.771 1.00 0.00 N ATOM 119 CA ALA A 9 26.036 16.425 16.985 1.00 0.00 C ATOM 120 C ALA A 9 25.281 17.134 18.120 1.00 0.00 C ATOM 121 O ALA A 9 24.433 16.528 18.779 1.00 0.00 O ATOM 122 CB ALA A 9 27.468 16.091 17.414 1.00 0.00 C ATOM 0 H ALA A 9 27.062 17.434 15.489 1.00 0.00 H new ATOM 0 HA ALA A 9 25.479 15.513 16.769 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.444 15.484 18.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.966 15.538 16.618 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.014 17.014 17.611 1.00 0.00 H new ATOM 128 N CYS A 10 25.535 18.434 18.297 1.00 0.00 N ATOM 129 CA CYS A 10 24.826 19.257 19.265 1.00 0.00 C ATOM 130 C CYS A 10 23.346 19.384 18.899 1.00 0.00 C ATOM 131 O CYS A 10 22.481 19.115 19.724 1.00 0.00 O ATOM 132 CB CYS A 10 25.503 20.628 19.330 1.00 0.00 C ATOM 133 SG CYS A 10 25.107 21.606 20.801 1.00 0.00 S ATOM 0 H CYS A 10 26.243 18.942 17.767 1.00 0.00 H new ATOM 0 HA CYS A 10 24.869 18.786 20.247 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.583 20.486 19.286 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.220 21.199 18.445 1.00 0.00 H new ATOM 138 N GLU A 11 23.036 19.712 17.644 1.00 0.00 N ATOM 139 CA GLU A 11 21.674 19.775 17.112 1.00 0.00 C ATOM 140 C GLU A 11 20.891 18.471 17.359 1.00 0.00 C ATOM 141 O GLU A 11 19.793 18.512 17.915 1.00 0.00 O ATOM 142 CB GLU A 11 21.709 20.105 15.606 1.00 0.00 C ATOM 143 CG GLU A 11 21.769 21.615 15.339 1.00 0.00 C ATOM 144 CD GLU A 11 20.347 22.179 15.274 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.650 22.020 14.239 1.00 0.00 O ATOM 146 OE2 GLU A 11 19.857 22.698 16.299 1.00 0.00 O ATOM 0 H GLU A 11 23.745 19.948 16.950 1.00 0.00 H new ATOM 0 HA GLU A 11 21.151 20.569 17.644 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.575 19.624 15.151 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.824 19.689 15.125 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.333 22.112 16.128 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.292 21.809 14.402 1.00 0.00 H new ATOM 153 N LEU A 12 21.484 17.312 17.038 1.00 0.00 N ATOM 154 CA LEU A 12 20.875 15.979 17.193 1.00 0.00 C ATOM 155 C LEU A 12 20.933 15.426 18.631 1.00 0.00 C ATOM 156 O LEU A 12 20.432 14.332 18.904 1.00 0.00 O ATOM 157 CB LEU A 12 21.395 15.021 16.094 1.00 0.00 C ATOM 158 CG LEU A 12 22.890 14.621 16.131 1.00 0.00 C ATOM 159 CD1 LEU A 12 23.184 13.493 17.121 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.339 14.160 14.745 1.00 0.00 C ATOM 0 H LEU A 12 22.427 17.273 16.652 1.00 0.00 H new ATOM 0 HA LEU A 12 19.801 16.079 17.033 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.803 14.107 16.139 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.196 15.482 15.127 1.00 0.00 H new ATOM 0 HG LEU A 12 23.435 15.508 16.453 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.248 13.259 17.100 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.901 13.808 18.126 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.612 12.607 16.844 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.392 13.880 14.778 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.744 13.300 14.437 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.201 14.971 14.030 1.00 0.00 H new ATOM 172 N SER A 13 21.495 16.200 19.562 1.00 0.00 N ATOM 173 CA SER A 13 21.400 15.972 21.009 1.00 0.00 C ATOM 174 C SER A 13 20.385 16.924 21.661 1.00 0.00 C ATOM 175 O SER A 13 19.587 16.511 22.500 1.00 0.00 O ATOM 176 CB SER A 13 22.785 16.083 21.658 1.00 0.00 C ATOM 177 OG SER A 13 23.688 15.189 21.026 1.00 0.00 O ATOM 0 H SER A 13 22.044 17.026 19.325 1.00 0.00 H new ATOM 0 HA SER A 13 21.033 14.959 21.174 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.154 17.105 21.575 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.717 15.854 22.721 1.00 0.00 H new ATOM 0 HG SER A 13 24.039 15.602 20.209 1.00 0.00 H new ATOM 183 N CYS A 14 20.324 18.181 21.215 1.00 0.00 N ATOM 184 CA CYS A 14 19.395 19.205 21.707 1.00 0.00 C ATOM 185 C CYS A 14 17.961 19.036 21.185 1.00 0.00 C ATOM 186 O CYS A 14 17.019 19.461 21.860 1.00 0.00 O ATOM 187 CB CYS A 14 19.962 20.586 21.374 1.00 0.00 C ATOM 188 SG CYS A 14 21.519 20.944 22.225 1.00 0.00 S ATOM 0 H CYS A 14 20.939 18.527 20.478 1.00 0.00 H new ATOM 0 HA CYS A 14 19.311 19.090 22.788 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.119 20.657 20.298 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.228 21.346 21.639 1.00 0.00 H new ATOM 193 N ARG A 15 17.770 18.315 20.069 1.00 0.00 N ATOM 194 CA ARG A 15 16.459 17.882 19.557 1.00 0.00 C ATOM 195 C ARG A 15 15.640 17.127 20.609 1.00 0.00 C ATOM 196 O ARG A 15 14.412 17.126 20.564 1.00 0.00 O ATOM 197 CB ARG A 15 16.676 16.989 18.316 1.00 0.00 C ATOM 198 CG ARG A 15 15.536 17.118 17.291 1.00 0.00 C ATOM 199 CD ARG A 15 15.891 18.073 16.138 1.00 0.00 C ATOM 200 NE ARG A 15 16.246 19.427 16.611 1.00 0.00 N ATOM 201 CZ ARG A 15 17.192 20.226 16.149 1.00 0.00 C ATOM 202 NH1 ARG A 15 17.871 19.970 15.067 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.474 21.332 16.764 1.00 0.00 N ATOM 0 H ARG A 15 18.545 18.008 19.481 1.00 0.00 H new ATOM 0 HA ARG A 15 15.890 18.773 19.292 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.620 17.256 17.841 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.761 15.949 18.631 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.302 16.134 16.885 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.638 17.477 17.793 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.726 17.659 15.572 1.00 0.00 H new ATOM 0 HD3 ARG A 15 15.045 18.141 15.454 1.00 0.00 H new ATOM 0 HE ARG A 15 15.694 19.789 17.389 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.682 19.120 14.535 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.592 20.619 14.752 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.965 21.590 17.609 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.205 21.944 16.402 1.00 0.00 H new ATOM 217 N SER A 16 16.317 16.549 21.601 1.00 0.00 N ATOM 218 CA SER A 16 15.725 15.881 22.760 1.00 0.00 C ATOM 219 C SER A 16 14.732 16.747 23.544 1.00 0.00 C ATOM 220 O SER A 16 13.615 16.311 23.812 1.00 0.00 O ATOM 221 CB SER A 16 16.830 15.414 23.705 1.00 0.00 C ATOM 222 OG SER A 16 17.562 16.488 24.264 1.00 0.00 O ATOM 0 H SER A 16 17.337 16.533 21.620 1.00 0.00 H new ATOM 0 HA SER A 16 15.159 15.038 22.362 1.00 0.00 H new ATOM 0 HB2 SER A 16 16.390 14.823 24.508 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.512 14.758 23.164 1.00 0.00 H new ATOM 0 HG SER A 16 18.434 16.555 23.822 1.00 0.00 H new ATOM 228 N LEU A 17 15.107 17.994 23.846 1.00 0.00 N ATOM 229 CA LEU A 17 14.282 18.993 24.516 1.00 0.00 C ATOM 230 C LEU A 17 13.272 19.633 23.554 1.00 0.00 C ATOM 231 O LEU A 17 12.426 20.420 23.976 1.00 0.00 O ATOM 232 CB LEU A 17 15.245 20.087 24.990 1.00 0.00 C ATOM 233 CG LEU A 17 16.236 19.739 26.109 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.396 20.691 26.392 1.00 0.00 C ATOM 235 CD2 LEU A 17 15.471 19.649 27.422 1.00 0.00 C ATOM 0 H LEU A 17 16.037 18.346 23.618 1.00 0.00 H new ATOM 0 HA LEU A 17 13.722 18.527 25.327 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.820 20.422 24.127 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.648 20.935 25.325 1.00 0.00 H new ATOM 0 HG LEU A 17 16.688 18.819 25.738 1.00 0.00 H new ATOM 0 HD11 LEU A 17 17.999 20.297 27.210 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.014 20.787 25.499 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.004 21.670 26.669 1.00 0.00 H new ATOM 0 HD21 LEU A 17 16.161 19.402 28.229 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.995 20.607 27.632 1.00 0.00 H new ATOM 0 HD23 LEU A 17 14.709 18.874 27.347 1.00 0.00 H new ATOM 247 N GLY A 18 13.448 19.386 22.254 1.00 0.00 N ATOM 248 CA GLY A 18 13.030 20.296 21.204 1.00 0.00 C ATOM 249 C GLY A 18 13.832 21.605 21.201 1.00 0.00 C ATOM 250 O GLY A 18 13.223 22.646 20.961 1.00 0.00 O ATOM 0 H GLY A 18 13.891 18.536 21.905 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.141 19.805 20.237 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.971 20.524 21.326 1.00 0.00 H new ATOM 254 N LEU A 19 15.131 21.599 21.556 1.00 0.00 N ATOM 255 CA LEU A 19 15.981 22.812 21.517 1.00 0.00 C ATOM 256 C LEU A 19 16.800 22.924 20.222 1.00 0.00 C ATOM 257 O LEU A 19 16.883 22.003 19.408 1.00 0.00 O ATOM 258 CB LEU A 19 16.947 22.889 22.726 1.00 0.00 C ATOM 259 CG LEU A 19 16.387 23.057 24.141 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.016 24.080 25.078 1.00 0.00 C ATOM 261 CD2 LEU A 19 14.876 23.349 24.198 1.00 0.00 C ATOM 0 H LEU A 19 15.620 20.763 21.876 1.00 0.00 H new ATOM 0 HA LEU A 19 15.282 23.647 21.561 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.547 21.979 22.720 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.628 23.721 22.545 1.00 0.00 H new ATOM 0 HG LEU A 19 16.655 22.063 24.501 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.496 24.065 26.036 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.067 23.835 25.232 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.936 25.074 24.638 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.565 23.453 25.237 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.664 24.273 23.661 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.329 22.527 23.736 1.00 0.00 H new ATOM 273 N LEU A 20 17.475 24.066 20.098 1.00 0.00 N ATOM 274 CA LEU A 20 18.468 24.387 19.069 1.00 0.00 C ATOM 275 C LEU A 20 19.874 24.123 19.623 1.00 0.00 C ATOM 276 O LEU A 20 20.172 24.567 20.731 1.00 0.00 O ATOM 277 CB LEU A 20 18.290 25.870 18.695 1.00 0.00 C ATOM 278 CG LEU A 20 19.140 26.348 17.507 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.533 25.906 16.176 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.209 27.873 17.505 1.00 0.00 C ATOM 0 H LEU A 20 17.337 24.838 20.750 1.00 0.00 H new ATOM 0 HA LEU A 20 18.335 23.768 18.182 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.239 26.047 18.465 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.533 26.480 19.565 1.00 0.00 H new ATOM 0 HG LEU A 20 20.132 25.911 17.616 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.158 26.260 15.356 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.476 24.818 16.146 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.532 26.325 16.076 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.812 28.209 16.662 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.203 28.283 17.417 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.661 28.218 18.435 1.00 0.00 H new ATOM 292 N GLY A 21 20.738 23.431 18.882 1.00 0.00 N ATOM 293 CA GLY A 21 22.116 23.146 19.289 1.00 0.00 C ATOM 294 C GLY A 21 23.114 24.196 18.799 1.00 0.00 C ATOM 295 O GLY A 21 23.111 24.550 17.618 1.00 0.00 O ATOM 0 H GLY A 21 20.498 23.046 17.968 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.163 23.088 20.376 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.408 22.169 18.905 1.00 0.00 H new ATOM 299 N LYS A 22 23.989 24.661 19.697 1.00 0.00 N ATOM 300 CA LYS A 22 25.138 25.551 19.446 1.00 0.00 C ATOM 301 C LYS A 22 26.409 25.070 20.141 1.00 0.00 C ATOM 302 O LYS A 22 26.393 24.697 21.316 1.00 0.00 O ATOM 303 CB LYS A 22 24.824 26.990 19.900 1.00 0.00 C ATOM 304 CG LYS A 22 23.683 27.669 19.133 1.00 0.00 C ATOM 305 CD LYS A 22 23.972 27.802 17.633 1.00 0.00 C ATOM 306 CE LYS A 22 22.814 28.412 16.837 1.00 0.00 C ATOM 307 NZ LYS A 22 22.541 29.822 17.196 1.00 0.00 N ATOM 0 H LYS A 22 23.913 24.412 20.683 1.00 0.00 H new ATOM 0 HA LYS A 22 25.313 25.533 18.370 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.572 26.975 20.960 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.725 27.595 19.794 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.766 27.096 19.272 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.507 28.659 19.554 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.860 28.418 17.496 1.00 0.00 H new ATOM 0 HD3 LYS A 22 24.202 26.817 17.227 1.00 0.00 H new ATOM 0 HE2 LYS A 22 23.041 28.352 15.773 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.914 27.820 17.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 21.748 30.178 16.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 22.295 29.882 18.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.387 30.397 17.011 1.00 0.00 H new ATOM 321 N CYS A 23 27.520 25.134 19.416 1.00 0.00 N ATOM 322 CA CYS A 23 28.840 24.650 19.833 1.00 0.00 C ATOM 323 C CYS A 23 29.840 25.815 19.924 1.00 0.00 C ATOM 324 O CYS A 23 30.559 26.138 18.974 1.00 0.00 O ATOM 325 CB CYS A 23 29.278 23.529 18.880 1.00 0.00 C ATOM 326 SG CYS A 23 29.503 21.898 19.644 1.00 0.00 S ATOM 0 H CYS A 23 27.531 25.541 18.481 1.00 0.00 H new ATOM 0 HA CYS A 23 28.798 24.226 20.836 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.536 23.440 18.086 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.216 23.823 18.408 1.00 0.00 H new ATOM 331 N ILE A 24 29.854 26.468 21.083 1.00 0.00 N ATOM 332 CA ILE A 24 30.635 27.678 21.392 1.00 0.00 C ATOM 333 C ILE A 24 31.644 27.365 22.504 1.00 0.00 C ATOM 334 O ILE A 24 31.302 26.728 23.506 1.00 0.00 O ATOM 335 CB ILE A 24 29.708 28.860 21.778 1.00 0.00 C ATOM 336 CG1 ILE A 24 28.644 29.118 20.686 1.00 0.00 C ATOM 337 CG2 ILE A 24 30.533 30.138 22.037 1.00 0.00 C ATOM 338 CD1 ILE A 24 27.634 30.214 21.041 1.00 0.00 C ATOM 0 H ILE A 24 29.295 26.157 21.877 1.00 0.00 H new ATOM 0 HA ILE A 24 31.183 27.985 20.501 1.00 0.00 H new ATOM 0 HB ILE A 24 29.189 28.588 22.697 1.00 0.00 H new ATOM 0 HG12 ILE A 24 29.149 29.391 19.759 1.00 0.00 H new ATOM 0 HG13 ILE A 24 28.105 28.191 20.494 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.863 30.955 22.306 1.00 0.00 H new ATOM 0 HG22 ILE A 24 31.234 29.960 22.852 1.00 0.00 H new ATOM 0 HG23 ILE A 24 31.085 30.404 21.135 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.923 30.332 20.223 1.00 0.00 H new ATOM 0 HD12 ILE A 24 27.099 29.936 21.949 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.160 31.155 21.204 1.00 0.00 H new ATOM 350 N GLY A 25 32.884 27.831 22.353 1.00 0.00 N ATOM 351 CA GLY A 25 33.944 27.643 23.347 1.00 0.00 C ATOM 352 C GLY A 25 34.342 26.180 23.555 1.00 0.00 C ATOM 353 O GLY A 25 34.768 25.818 24.649 1.00 0.00 O ATOM 0 H GLY A 25 33.185 28.354 21.531 1.00 0.00 H new ATOM 0 HA2 GLY A 25 34.823 28.209 23.039 1.00 0.00 H new ATOM 0 HA3 GLY A 25 33.615 28.059 24.299 1.00 0.00 H new ATOM 357 N GLU A 26 34.173 25.347 22.523 1.00 0.00 N ATOM 358 CA GLU A 26 34.326 23.886 22.513 1.00 0.00 C ATOM 359 C GLU A 26 33.358 23.098 23.431 1.00 0.00 C ATOM 360 O GLU A 26 33.642 21.951 23.775 1.00 0.00 O ATOM 361 CB GLU A 26 35.805 23.454 22.636 1.00 0.00 C ATOM 362 CG GLU A 26 36.723 24.051 21.556 1.00 0.00 C ATOM 363 CD GLU A 26 38.134 23.453 21.639 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.852 23.712 22.637 1.00 0.00 O ATOM 365 OE2 GLU A 26 38.539 22.698 20.722 1.00 0.00 O ATOM 0 H GLU A 26 33.906 25.701 21.604 1.00 0.00 H new ATOM 0 HA GLU A 26 33.993 23.584 21.520 1.00 0.00 H new ATOM 0 HB2 GLU A 26 36.178 23.747 23.618 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.861 22.367 22.585 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.301 23.860 20.569 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.775 25.133 21.676 1.00 0.00 H new ATOM 372 N GLU A 27 32.197 23.651 23.801 1.00 0.00 N ATOM 373 CA GLU A 27 31.120 22.916 24.496 1.00 0.00 C ATOM 374 C GLU A 27 29.745 23.087 23.823 1.00 0.00 C ATOM 375 O GLU A 27 29.381 24.178 23.380 1.00 0.00 O ATOM 376 CB GLU A 27 31.043 23.353 25.969 1.00 0.00 C ATOM 377 CG GLU A 27 32.066 22.658 26.884 1.00 0.00 C ATOM 378 CD GLU A 27 31.846 21.142 27.012 1.00 0.00 C ATOM 379 OE1 GLU A 27 30.677 20.691 27.087 1.00 0.00 O ATOM 380 OE2 GLU A 27 32.850 20.391 27.058 1.00 0.00 O ATOM 0 H GLU A 27 31.971 24.630 23.627 1.00 0.00 H new ATOM 0 HA GLU A 27 31.374 21.858 24.436 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.194 24.431 26.026 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.040 23.152 26.345 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.069 22.840 26.498 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.019 23.109 27.875 1.00 0.00 H new ATOM 387 N CYS A 28 28.946 22.016 23.771 1.00 0.00 N ATOM 388 CA CYS A 28 27.585 22.028 23.235 1.00 0.00 C ATOM 389 C CYS A 28 26.582 22.573 24.265 1.00 0.00 C ATOM 390 O CYS A 28 26.622 22.194 25.439 1.00 0.00 O ATOM 391 CB CYS A 28 27.212 20.606 22.788 1.00 0.00 C ATOM 392 SG CYS A 28 25.464 20.362 22.375 1.00 0.00 S ATOM 0 H CYS A 28 29.236 21.098 24.108 1.00 0.00 H new ATOM 0 HA CYS A 28 27.544 22.696 22.375 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.814 20.346 21.918 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.482 19.910 23.582 1.00 0.00 H new ATOM 397 N LYS A 29 25.658 23.434 23.828 1.00 0.00 N ATOM 398 CA LYS A 29 24.540 23.976 24.613 1.00 0.00 C ATOM 399 C LYS A 29 23.242 23.941 23.787 1.00 0.00 C ATOM 400 O LYS A 29 23.279 24.178 22.578 1.00 0.00 O ATOM 401 CB LYS A 29 24.882 25.417 25.041 1.00 0.00 C ATOM 402 CG LYS A 29 26.171 25.590 25.876 1.00 0.00 C ATOM 403 CD LYS A 29 26.107 25.038 27.308 1.00 0.00 C ATOM 404 CE LYS A 29 27.505 24.898 27.940 1.00 0.00 C ATOM 405 NZ LYS A 29 28.271 26.170 27.985 1.00 0.00 N ATOM 0 H LYS A 29 25.668 23.790 22.872 1.00 0.00 H new ATOM 0 HA LYS A 29 24.384 23.367 25.503 1.00 0.00 H new ATOM 0 HB2 LYS A 29 24.969 26.030 24.144 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.045 25.812 25.616 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.992 25.100 25.352 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.413 26.652 25.924 1.00 0.00 H new ATOM 0 HD2 LYS A 29 25.496 25.699 27.923 1.00 0.00 H new ATOM 0 HD3 LYS A 29 25.615 24.065 27.299 1.00 0.00 H new ATOM 0 HE2 LYS A 29 27.398 24.512 28.954 1.00 0.00 H new ATOM 0 HE3 LYS A 29 28.076 24.160 27.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 29.186 26.008 28.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 28.433 26.512 27.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 27.731 26.882 28.518 1.00 0.00 H new ATOM 419 N CYS A 30 22.100 23.677 24.430 1.00 0.00 N ATOM 420 CA CYS A 30 20.775 23.688 23.860 1.00 0.00 C ATOM 421 C CYS A 30 20.114 25.003 24.260 1.00 0.00 C ATOM 422 O CYS A 30 20.104 25.354 25.445 1.00 0.00 O ATOM 423 CB CYS A 30 20.067 22.441 24.379 1.00 0.00 C ATOM 424 SG CYS A 30 20.984 20.889 24.186 1.00 0.00 S ATOM 0 H CYS A 30 22.090 23.437 25.421 1.00 0.00 H new ATOM 0 HA CYS A 30 20.752 23.648 22.771 1.00 0.00 H new ATOM 0 HB2 CYS A 30 19.846 22.583 25.437 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.111 22.345 23.863 1.00 0.00 H new ATOM 429 N VAL A 31 19.550 25.722 23.292 1.00 0.00 N ATOM 430 CA VAL A 31 18.828 26.977 23.535 1.00 0.00 C ATOM 431 C VAL A 31 17.381 26.918 23.034 1.00 0.00 C ATOM 432 O VAL A 31 17.100 26.229 22.047 1.00 0.00 O ATOM 433 CB VAL A 31 19.553 28.202 22.982 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.957 28.334 23.580 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.653 28.167 21.457 1.00 0.00 C ATOM 0 H VAL A 31 19.579 25.452 22.309 1.00 0.00 H new ATOM 0 HA VAL A 31 18.800 27.093 24.618 1.00 0.00 H new ATOM 0 HB VAL A 31 18.958 29.069 23.269 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.447 29.215 23.167 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.883 28.434 24.663 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.541 27.446 23.337 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.176 29.057 21.106 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.203 27.278 21.149 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.652 28.141 21.027 1.00 0.00 H new ATOM 445 N PRO A 32 16.434 27.556 23.747 1.00 0.00 N ATOM 446 CA PRO A 32 15.022 27.269 23.573 1.00 0.00 C ATOM 447 C PRO A 32 14.470 27.742 22.237 1.00 0.00 C ATOM 448 O PRO A 32 14.534 28.933 21.904 1.00 0.00 O ATOM 449 CB PRO A 32 14.278 27.830 24.786 1.00 0.00 C ATOM 450 CG PRO A 32 15.293 28.731 25.475 1.00 0.00 C ATOM 451 CD PRO A 32 16.639 28.149 25.050 1.00 0.00 C ATOM 0 HA PRO A 32 14.870 26.191 23.530 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.392 28.389 24.484 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.941 27.033 25.448 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.187 29.769 25.159 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.173 28.714 26.558 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.402 28.926 25.007 1.00 0.00 H new ATOM 0 HD3 PRO A 32 16.983 27.403 25.766 1.00 0.00 H new ATOM 459 N TYR A 33 13.903 26.772 21.513 1.00 0.00 N ATOM 460 CA TYR A 33 13.047 27.013 20.328 1.00 0.00 C ATOM 461 C TYR A 33 11.903 27.994 20.605 1.00 0.00 C ATOM 462 O TYR A 33 11.249 27.833 21.664 1.00 0.00 O ATOM 463 CB TYR A 33 12.429 25.691 19.847 1.00 0.00 C ATOM 464 CG TYR A 33 13.110 24.988 18.693 1.00 0.00 C ATOM 465 CD1 TYR A 33 14.511 24.998 18.533 1.00 0.00 C ATOM 466 CD2 TYR A 33 12.300 24.290 17.776 1.00 0.00 C ATOM 467 CE1 TYR A 33 15.095 24.282 17.465 1.00 0.00 C ATOM 468 CE2 TYR A 33 12.882 23.567 16.723 1.00 0.00 C ATOM 469 CZ TYR A 33 14.282 23.545 16.580 1.00 0.00 C ATOM 470 OH TYR A 33 14.846 22.792 15.602 1.00 0.00 O ATOM 471 OXT TYR A 33 11.602 28.831 19.723 1.00 0.00 O ATOM 0 H TYR A 33 14.022 25.782 21.729 1.00 0.00 H new ATOM 0 HA TYR A 33 13.697 27.448 19.569 1.00 0.00 H new ATOM 0 HB2 TYR A 33 12.402 25.004 20.692 1.00 0.00 H new ATOM 0 HB3 TYR A 33 11.395 25.886 19.561 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.133 25.549 19.222 1.00 0.00 H new ATOM 0 HD2 TYR A 33 11.226 24.311 17.884 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.166 24.299 17.326 1.00 0.00 H new ATOM 0 HE2 TYR A 33 12.258 23.029 16.025 1.00 0.00 H new ATOM 0 HH TYR A 33 14.142 22.349 15.083 1.00 0.00 H new TER 481 TYR A 33