USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 230 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 LYS N :NH3+ -106:sc= 0.0856 (180deg=-0.0223) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.663 -2.596 -1.723 1.00 51.24 N ATOM 2 CA LYS A 1 3.403 -1.242 -2.199 1.00 63.22 C ATOM 3 C LYS A 1 2.329 -1.243 -3.282 1.00 12.32 C ATOM 4 O LYS A 1 2.006 -2.286 -3.850 1.00 53.01 O ATOM 5 CB LYS A 1 4.689 -0.615 -2.742 1.00 63.25 C ATOM 6 CG LYS A 1 5.141 -1.204 -4.068 1.00 35.23 C ATOM 7 CD LYS A 1 6.643 -1.430 -4.095 1.00 50.52 C ATOM 8 CE LYS A 1 7.403 -0.113 -4.135 1.00 4.23 C ATOM 9 NZ LYS A 1 8.662 -0.175 -3.341 1.00 14.13 N ATOM 0 H1 LYS A 1 3.245 -2.718 -0.779 1.00 51.24 H new ATOM 0 H2 LYS A 1 3.240 -3.282 -2.380 1.00 51.24 H new ATOM 0 H3 LYS A 1 4.690 -2.754 -1.670 1.00 51.24 H new ATOM 0 HA LYS A 1 3.044 -0.650 -1.357 1.00 63.22 H new ATOM 0 HB2 LYS A 1 4.537 0.458 -2.863 1.00 63.25 H new ATOM 0 HB3 LYS A 1 5.484 -0.743 -2.007 1.00 63.25 H new ATOM 0 HG2 LYS A 1 4.627 -2.149 -4.241 1.00 35.23 H new ATOM 0 HG3 LYS A 1 4.858 -0.534 -4.880 1.00 35.23 H new ATOM 0 HD2 LYS A 1 6.943 -1.998 -3.214 1.00 50.52 H new ATOM 0 HD3 LYS A 1 6.906 -2.030 -4.966 1.00 50.52 H new ATOM 0 HE2 LYS A 1 7.638 0.140 -5.169 1.00 4.23 H new ATOM 0 HE3 LYS A 1 6.769 0.684 -3.748 1.00 4.23 H new ATOM 0 HZ1 LYS A 1 9.151 0.741 -3.393 1.00 14.13 H new ATOM 0 HZ2 LYS A 1 8.437 -0.391 -2.349 1.00 14.13 H new ATOM 0 HZ3 LYS A 1 9.279 -0.919 -3.726 1.00 14.13 H new ATOM 23 N LYS A 2 1.779 -0.066 -3.564 1.00 30.42 N ATOM 24 CA LYS A 2 0.743 0.070 -4.580 1.00 54.42 C ATOM 25 C LYS A 2 1.259 0.856 -5.782 1.00 21.44 C ATOM 26 O LYS A 2 1.893 1.900 -5.627 1.00 44.24 O ATOM 27 CB LYS A 2 -0.488 0.766 -3.993 1.00 44.23 C ATOM 28 CG LYS A 2 -1.053 0.070 -2.767 1.00 41.43 C ATOM 29 CD LYS A 2 -1.552 -1.326 -3.099 1.00 2.01 C ATOM 30 CE LYS A 2 -2.779 -1.689 -2.277 1.00 61.31 C ATOM 31 NZ LYS A 2 -3.863 -2.262 -3.122 1.00 62.33 N ATOM 0 H LYS A 2 2.034 0.807 -3.103 1.00 30.42 H new ATOM 0 HA LYS A 2 0.464 -0.929 -4.914 1.00 54.42 H new ATOM 0 HB2 LYS A 2 -0.225 1.791 -3.730 1.00 44.23 H new ATOM 0 HB3 LYS A 2 -1.263 0.822 -4.758 1.00 44.23 H new ATOM 0 HG2 LYS A 2 -0.285 0.009 -1.996 1.00 41.43 H new ATOM 0 HG3 LYS A 2 -1.871 0.662 -2.356 1.00 41.43 H new ATOM 0 HD2 LYS A 2 -1.793 -1.384 -4.160 1.00 2.01 H new ATOM 0 HD3 LYS A 2 -0.760 -2.051 -2.912 1.00 2.01 H new ATOM 0 HE2 LYS A 2 -2.500 -2.408 -1.507 1.00 61.31 H new ATOM 0 HE3 LYS A 2 -3.149 -0.801 -1.765 1.00 61.31 H new ATOM 0 HZ1 LYS A 2 -4.682 -2.496 -2.525 1.00 62.33 H new ATOM 0 HZ2 LYS A 2 -4.147 -1.566 -3.841 1.00 62.33 H new ATOM 0 HZ3 LYS A 2 -3.519 -3.124 -3.591 1.00 62.33 H new ATOM 45 N LEU A 3 0.983 0.348 -6.978 1.00 32.44 N ATOM 46 CA LEU A 3 1.418 1.003 -8.206 1.00 63.42 C ATOM 47 C LEU A 3 0.954 0.223 -9.433 1.00 3.43 C ATOM 48 O LEU A 3 0.170 0.724 -10.238 1.00 72.03 O ATOM 49 CB LEU A 3 2.942 1.140 -8.222 1.00 14.44 C ATOM 50 CG LEU A 3 3.489 2.488 -8.693 1.00 51.11 C ATOM 51 CD1 LEU A 3 3.063 2.765 -10.127 1.00 10.25 C ATOM 52 CD2 LEU A 3 3.023 3.605 -7.771 1.00 12.21 C ATOM 0 H LEU A 3 0.460 -0.516 -7.123 1.00 32.44 H new ATOM 0 HA LEU A 3 0.969 1.996 -8.238 1.00 63.42 H new ATOM 0 HB2 LEU A 3 3.315 0.951 -7.215 1.00 14.44 H new ATOM 0 HB3 LEU A 3 3.350 0.360 -8.865 1.00 14.44 H new ATOM 0 HG LEU A 3 4.578 2.448 -8.660 1.00 51.11 H new ATOM 0 HD11 LEU A 3 3.461 3.728 -10.445 1.00 10.25 H new ATOM 0 HD12 LEU A 3 3.447 1.980 -10.779 1.00 10.25 H new ATOM 0 HD13 LEU A 3 1.975 2.785 -10.186 1.00 10.25 H new ATOM 0 HD21 LEU A 3 3.422 4.557 -8.122 1.00 12.21 H new ATOM 0 HD22 LEU A 3 1.934 3.646 -7.771 1.00 12.21 H new ATOM 0 HD23 LEU A 3 3.379 3.413 -6.759 1.00 12.21 H new ATOM 64 N SER A 4 1.443 -1.005 -9.566 1.00 61.54 N ATOM 65 CA SER A 4 1.080 -1.854 -10.695 1.00 51.14 C ATOM 66 C SER A 4 -0.436 -1.980 -10.815 1.00 21.04 C ATOM 67 O SER A 4 -0.975 -2.105 -11.915 1.00 5.41 O ATOM 68 CB SER A 4 1.708 -3.240 -10.541 1.00 72.44 C ATOM 69 OG SER A 4 2.946 -3.318 -11.225 1.00 65.14 O ATOM 0 H SER A 4 2.092 -1.435 -8.906 1.00 61.54 H new ATOM 0 HA SER A 4 1.461 -1.389 -11.604 1.00 51.14 H new ATOM 0 HB2 SER A 4 1.859 -3.459 -9.484 1.00 72.44 H new ATOM 0 HB3 SER A 4 1.026 -3.997 -10.929 1.00 72.44 H new ATOM 0 HG SER A 4 3.328 -4.213 -11.110 1.00 65.14 H new ATOM 75 N ILE A 5 -1.117 -1.947 -9.674 1.00 54.25 N ATOM 76 CA ILE A 5 -2.571 -2.056 -9.650 1.00 63.33 C ATOM 77 C ILE A 5 -3.222 -0.896 -10.396 1.00 22.14 C ATOM 78 O ILE A 5 -4.330 -1.023 -10.916 1.00 73.14 O ATOM 79 CB ILE A 5 -3.109 -2.091 -8.208 1.00 23.53 C ATOM 80 CG1 ILE A 5 -4.590 -2.473 -8.202 1.00 33.51 C ATOM 81 CG2 ILE A 5 -2.901 -0.744 -7.532 1.00 22.41 C ATOM 82 CD1 ILE A 5 -4.847 -3.904 -8.622 1.00 52.32 C ATOM 0 H ILE A 5 -0.686 -1.846 -8.755 1.00 54.25 H new ATOM 0 HA ILE A 5 -2.825 -2.992 -10.147 1.00 63.33 H new ATOM 0 HB ILE A 5 -2.556 -2.846 -7.648 1.00 23.53 H new ATOM 0 HG12 ILE A 5 -4.993 -2.319 -7.201 1.00 33.51 H new ATOM 0 HG13 ILE A 5 -5.132 -1.804 -8.870 1.00 33.51 H new ATOM 0 HG21 ILE A 5 -3.287 -0.785 -6.513 1.00 22.41 H new ATOM 0 HG22 ILE A 5 -1.837 -0.509 -7.508 1.00 22.41 H new ATOM 0 HG23 ILE A 5 -3.430 0.029 -8.090 1.00 22.41 H new ATOM 0 HD11 ILE A 5 -5.918 -4.105 -8.594 1.00 52.32 H new ATOM 0 HD12 ILE A 5 -4.475 -4.058 -9.635 1.00 52.32 H new ATOM 0 HD13 ILE A 5 -4.333 -4.581 -7.940 1.00 52.32 H new ATOM 94 N TYR A 6 -2.525 0.234 -10.444 1.00 72.22 N ATOM 95 CA TYR A 6 -3.035 1.418 -11.126 1.00 35.44 C ATOM 96 C TYR A 6 -2.168 1.769 -12.330 1.00 42.22 C ATOM 97 O TYR A 6 -2.309 2.841 -12.918 1.00 61.11 O ATOM 98 CB TYR A 6 -3.092 2.603 -10.160 1.00 61.23 C ATOM 99 CG TYR A 6 -4.436 2.775 -9.490 1.00 75.25 C ATOM 100 CD1 TYR A 6 -5.137 1.679 -9.003 1.00 74.31 C ATOM 101 CD2 TYR A 6 -5.006 4.034 -9.344 1.00 65.02 C ATOM 102 CE1 TYR A 6 -6.366 1.831 -8.391 1.00 54.33 C ATOM 103 CE2 TYR A 6 -6.233 4.196 -8.732 1.00 55.23 C ATOM 104 CZ TYR A 6 -6.910 3.092 -8.258 1.00 32.20 C ATOM 105 OH TYR A 6 -8.134 3.248 -7.648 1.00 4.22 O ATOM 0 H TYR A 6 -1.606 0.355 -10.019 1.00 72.22 H new ATOM 0 HA TYR A 6 -4.042 1.197 -11.480 1.00 35.44 H new ATOM 0 HB2 TYR A 6 -2.328 2.473 -9.394 1.00 61.23 H new ATOM 0 HB3 TYR A 6 -2.847 3.516 -10.703 1.00 61.23 H new ATOM 0 HD1 TYR A 6 -4.714 0.691 -9.105 1.00 74.31 H new ATOM 0 HD2 TYR A 6 -4.480 4.901 -9.716 1.00 65.02 H new ATOM 0 HE1 TYR A 6 -6.898 0.968 -8.019 1.00 54.33 H new ATOM 0 HE2 TYR A 6 -6.660 5.182 -8.625 1.00 55.23 H new ATOM 0 HH TYR A 6 -8.374 4.198 -7.634 1.00 4.22 H new ATOM 115 N GLU A 7 -1.271 0.857 -12.691 1.00 44.24 N ATOM 116 CA GLU A 7 -0.380 1.071 -13.826 1.00 25.42 C ATOM 117 C GLU A 7 -0.639 0.042 -14.923 1.00 32.04 C ATOM 118 O GLU A 7 -0.605 0.364 -16.111 1.00 20.55 O ATOM 119 CB GLU A 7 1.081 0.996 -13.377 1.00 22.44 C ATOM 120 CG GLU A 7 1.776 2.346 -13.338 1.00 2.31 C ATOM 121 CD GLU A 7 1.970 2.943 -14.719 1.00 33.54 C ATOM 122 OE1 GLU A 7 2.030 2.167 -15.696 1.00 14.11 O ATOM 123 OE2 GLU A 7 2.061 4.183 -14.822 1.00 45.51 O ATOM 0 H GLU A 7 -1.142 -0.036 -12.215 1.00 44.24 H new ATOM 0 HA GLU A 7 -0.579 2.064 -14.229 1.00 25.42 H new ATOM 0 HB2 GLU A 7 1.125 0.546 -12.385 1.00 22.44 H new ATOM 0 HB3 GLU A 7 1.626 0.336 -14.051 1.00 22.44 H new ATOM 0 HG2 GLU A 7 1.191 3.034 -12.728 1.00 2.31 H new ATOM 0 HG3 GLU A 7 2.746 2.237 -12.854 1.00 2.31 H new ATOM 130 N ARG A 8 -0.898 -1.196 -14.515 1.00 72.21 N ATOM 131 CA ARG A 8 -1.162 -2.273 -15.462 1.00 42.22 C ATOM 132 C ARG A 8 -2.646 -2.338 -15.812 1.00 44.23 C ATOM 133 O ARG A 8 -3.039 -3.000 -16.773 1.00 14.24 O ATOM 134 CB ARG A 8 -0.704 -3.613 -14.884 1.00 32.12 C ATOM 135 CG ARG A 8 -1.644 -4.174 -13.829 1.00 1.22 C ATOM 136 CD ARG A 8 -0.879 -4.887 -12.725 1.00 35.15 C ATOM 137 NE ARG A 8 -0.855 -6.334 -12.923 1.00 5.24 N ATOM 138 CZ ARG A 8 -1.920 -7.114 -12.776 1.00 64.14 C ATOM 139 NH1 ARG A 8 -3.088 -6.589 -12.433 1.00 62.40 N ATOM 140 NH2 ARG A 8 -1.817 -8.422 -12.974 1.00 74.22 N ATOM 0 H ARG A 8 -0.931 -1.478 -13.535 1.00 72.21 H new ATOM 0 HA ARG A 8 -0.600 -2.067 -16.373 1.00 42.22 H new ATOM 0 HB2 ARG A 8 -0.609 -4.335 -15.695 1.00 32.12 H new ATOM 0 HB3 ARG A 8 0.287 -3.491 -14.448 1.00 32.12 H new ATOM 0 HG2 ARG A 8 -2.235 -3.365 -13.400 1.00 1.22 H new ATOM 0 HG3 ARG A 8 -2.344 -4.868 -14.295 1.00 1.22 H new ATOM 0 HD2 ARG A 8 0.143 -4.509 -12.689 1.00 35.15 H new ATOM 0 HD3 ARG A 8 -1.337 -4.660 -11.762 1.00 35.15 H new ATOM 0 HE ARG A 8 0.028 -6.769 -13.189 1.00 5.24 H new ATOM 0 HH11 ARG A 8 -3.170 -5.584 -12.281 1.00 62.40 H new ATOM 0 HH12 ARG A 8 -3.904 -7.190 -12.321 1.00 62.40 H new ATOM 0 HH21 ARG A 8 -0.920 -8.829 -13.239 1.00 74.22 H new ATOM 0 HH22 ARG A 8 -2.635 -9.021 -12.861 1.00 74.22 H new ATOM 154 N VAL A 9 -3.465 -1.646 -15.026 1.00 63.31 N ATOM 155 CA VAL A 9 -4.905 -1.625 -15.253 1.00 2.31 C ATOM 156 C VAL A 9 -5.373 -0.239 -15.682 1.00 42.31 C ATOM 157 O VAL A 9 -6.182 -0.102 -16.599 1.00 14.03 O ATOM 158 CB VAL A 9 -5.678 -2.047 -13.990 1.00 33.42 C ATOM 159 CG1 VAL A 9 -7.177 -2.022 -14.248 1.00 11.43 C ATOM 160 CG2 VAL A 9 -5.232 -3.427 -13.529 1.00 1.41 C ATOM 0 H VAL A 9 -3.156 -1.093 -14.227 1.00 63.31 H new ATOM 0 HA VAL A 9 -5.110 -2.338 -16.051 1.00 2.31 H new ATOM 0 HB VAL A 9 -5.458 -1.334 -13.195 1.00 33.42 H new ATOM 0 HG11 VAL A 9 -7.707 -2.323 -13.344 1.00 11.43 H new ATOM 0 HG12 VAL A 9 -7.481 -1.013 -14.528 1.00 11.43 H new ATOM 0 HG13 VAL A 9 -7.419 -2.712 -15.057 1.00 11.43 H new ATOM 0 HG21 VAL A 9 -5.788 -3.710 -12.635 1.00 1.41 H new ATOM 0 HG22 VAL A 9 -5.421 -4.153 -14.319 1.00 1.41 H new ATOM 0 HG23 VAL A 9 -4.166 -3.408 -13.302 1.00 1.41 H new ATOM 170 N ALA A 10 -4.857 0.787 -15.013 1.00 52.41 N ATOM 171 CA ALA A 10 -5.220 2.164 -15.327 1.00 32.22 C ATOM 172 C ALA A 10 -4.211 2.794 -16.281 1.00 74.33 C ATOM 173 O ALA A 10 -3.761 3.921 -16.070 1.00 74.33 O ATOM 174 CB ALA A 10 -5.327 2.986 -14.051 1.00 25.53 C ATOM 0 H ALA A 10 -4.187 0.691 -14.250 1.00 52.41 H new ATOM 0 HA ALA A 10 -6.191 2.153 -15.822 1.00 32.22 H new ATOM 0 HB1 ALA A 10 -5.599 4.012 -14.301 1.00 25.53 H new ATOM 0 HB2 ALA A 10 -6.091 2.556 -13.404 1.00 25.53 H new ATOM 0 HB3 ALA A 10 -4.368 2.980 -13.533 1.00 25.53 H new ATOM 180 N LEU A 11 -3.859 2.060 -17.331 1.00 73.31 N ATOM 181 CA LEU A 11 -2.902 2.547 -18.319 1.00 33.53 C ATOM 182 C LEU A 11 -2.679 1.512 -19.417 1.00 23.54 C ATOM 183 O LEU A 11 -2.438 1.860 -20.573 1.00 21.43 O ATOM 184 CB LEU A 11 -1.572 2.887 -17.644 1.00 71.22 C ATOM 185 CG LEU A 11 -0.983 4.259 -17.976 1.00 32.55 C ATOM 186 CD1 LEU A 11 -1.278 5.250 -16.860 1.00 75.45 C ATOM 187 CD2 LEU A 11 0.516 4.152 -18.214 1.00 20.24 C ATOM 0 H LEU A 11 -4.222 1.126 -17.520 1.00 73.31 H new ATOM 0 HA LEU A 11 -3.313 3.449 -18.774 1.00 33.53 H new ATOM 0 HB2 LEU A 11 -1.709 2.824 -16.564 1.00 71.22 H new ATOM 0 HB3 LEU A 11 -0.843 2.125 -17.918 1.00 71.22 H new ATOM 0 HG LEU A 11 -1.451 4.623 -18.891 1.00 32.55 H new ATOM 0 HD11 LEU A 11 -0.852 6.221 -17.113 1.00 75.45 H new ATOM 0 HD12 LEU A 11 -2.356 5.349 -16.737 1.00 75.45 H new ATOM 0 HD13 LEU A 11 -0.838 4.892 -15.930 1.00 75.45 H new ATOM 0 HD21 LEU A 11 0.918 5.137 -18.449 1.00 20.24 H new ATOM 0 HD22 LEU A 11 1.000 3.767 -17.317 1.00 20.24 H new ATOM 0 HD23 LEU A 11 0.705 3.475 -19.047 1.00 20.24 H new ATOM 199 N PHE A 12 -2.762 0.238 -19.047 1.00 60.45 N ATOM 200 CA PHE A 12 -2.570 -0.849 -20.001 1.00 40.32 C ATOM 201 C PHE A 12 -3.888 -1.220 -20.675 1.00 44.34 C ATOM 202 O PHE A 12 -3.907 -1.945 -21.669 1.00 5.10 O ATOM 203 CB PHE A 12 -1.981 -2.074 -19.299 1.00 43.11 C ATOM 204 CG PHE A 12 -0.714 -2.575 -19.931 1.00 25.11 C ATOM 205 CD1 PHE A 12 -0.618 -2.716 -21.306 1.00 51.41 C ATOM 206 CD2 PHE A 12 0.382 -2.905 -19.150 1.00 22.11 C ATOM 207 CE1 PHE A 12 0.546 -3.177 -21.890 1.00 25.42 C ATOM 208 CE2 PHE A 12 1.550 -3.367 -19.728 1.00 53.10 C ATOM 209 CZ PHE A 12 1.632 -3.502 -21.100 1.00 21.20 C ATOM 0 H PHE A 12 -2.961 -0.067 -18.094 1.00 60.45 H new ATOM 0 HA PHE A 12 -1.874 -0.508 -20.767 1.00 40.32 H new ATOM 0 HB2 PHE A 12 -1.784 -1.826 -18.256 1.00 43.11 H new ATOM 0 HB3 PHE A 12 -2.720 -2.875 -19.302 1.00 43.11 H new ATOM 0 HD1 PHE A 12 -1.463 -2.462 -21.929 1.00 51.41 H new ATOM 0 HD2 PHE A 12 0.323 -2.800 -18.077 1.00 22.11 H new ATOM 0 HE1 PHE A 12 0.607 -3.283 -22.963 1.00 25.42 H new ATOM 0 HE2 PHE A 12 2.397 -3.622 -19.108 1.00 53.10 H new ATOM 0 HZ PHE A 12 2.543 -3.861 -21.555 1.00 21.20 H new ATOM 219 N GLY A 13 -4.989 -0.716 -20.126 1.00 70.42 N ATOM 220 CA GLY A 13 -6.296 -1.006 -20.686 1.00 51.13 C ATOM 221 C GLY A 13 -7.169 0.229 -20.790 1.00 42.12 C ATOM 222 O GLY A 13 -8.336 0.143 -21.173 1.00 43.42 O ATOM 0 H GLY A 13 -4.999 -0.112 -19.304 1.00 70.42 H new ATOM 0 HA2 GLY A 13 -6.174 -1.446 -21.676 1.00 51.13 H new ATOM 0 HA3 GLY A 13 -6.797 -1.750 -20.066 1.00 51.13 H new ATOM 226 N VAL A 14 -6.603 1.382 -20.446 1.00 55.15 N ATOM 227 CA VAL A 14 -7.338 2.640 -20.502 1.00 40.32 C ATOM 228 C VAL A 14 -6.974 3.434 -21.752 1.00 74.01 C ATOM 229 O VAL A 14 -7.760 4.253 -22.231 1.00 43.21 O ATOM 230 CB VAL A 14 -7.062 3.507 -19.259 1.00 32.30 C ATOM 231 CG1 VAL A 14 -7.807 4.830 -19.354 1.00 63.31 C ATOM 232 CG2 VAL A 14 -7.448 2.758 -17.992 1.00 52.22 C ATOM 0 H VAL A 14 -5.639 1.471 -20.126 1.00 55.15 H new ATOM 0 HA VAL A 14 -8.398 2.386 -20.531 1.00 40.32 H new ATOM 0 HB VAL A 14 -5.994 3.722 -19.217 1.00 32.30 H new ATOM 0 HG11 VAL A 14 -7.600 5.429 -18.467 1.00 63.31 H new ATOM 0 HG12 VAL A 14 -7.478 5.370 -20.242 1.00 63.31 H new ATOM 0 HG13 VAL A 14 -8.878 4.640 -19.421 1.00 63.31 H new ATOM 0 HG21 VAL A 14 -7.247 3.385 -17.123 1.00 52.22 H new ATOM 0 HG22 VAL A 14 -8.509 2.512 -18.024 1.00 52.22 H new ATOM 0 HG23 VAL A 14 -6.865 1.840 -17.920 1.00 52.22 H new ATOM 242 N LEU A 15 -5.779 3.186 -22.277 1.00 35.12 N ATOM 243 CA LEU A 15 -5.311 3.877 -23.473 1.00 4.01 C ATOM 244 C LEU A 15 -5.877 3.230 -24.733 1.00 10.22 C ATOM 245 O LEU A 15 -5.597 3.669 -25.848 1.00 34.14 O ATOM 246 CB LEU A 15 -3.782 3.868 -23.525 1.00 2.45 C ATOM 247 CG LEU A 15 -3.065 4.322 -22.253 1.00 3.25 C ATOM 248 CD1 LEU A 15 -1.569 4.069 -22.364 1.00 13.03 C ATOM 249 CD2 LEU A 15 -3.340 5.794 -21.982 1.00 3.15 C ATOM 0 H LEU A 15 -5.117 2.512 -21.893 1.00 35.12 H new ATOM 0 HA LEU A 15 -5.662 4.908 -23.427 1.00 4.01 H new ATOM 0 HB2 LEU A 15 -3.452 2.857 -23.763 1.00 2.45 H new ATOM 0 HB3 LEU A 15 -3.462 4.509 -24.347 1.00 2.45 H new ATOM 0 HG LEU A 15 -3.450 3.741 -21.415 1.00 3.25 H new ATOM 0 HD11 LEU A 15 -1.075 4.398 -21.450 1.00 13.03 H new ATOM 0 HD12 LEU A 15 -1.390 3.004 -22.509 1.00 13.03 H new ATOM 0 HD13 LEU A 15 -1.168 4.623 -23.213 1.00 13.03 H new ATOM 0 HD21 LEU A 15 -2.822 6.100 -21.073 1.00 3.15 H new ATOM 0 HD22 LEU A 15 -2.983 6.391 -22.821 1.00 3.15 H new ATOM 0 HD23 LEU A 15 -4.412 5.947 -21.857 1.00 3.15 H new ATOM 261 N GLY A 16 -6.677 2.185 -24.547 1.00 32.42 N ATOM 262 CA GLY A 16 -7.272 1.496 -25.677 1.00 32.51 C ATOM 263 C GLY A 16 -8.031 2.434 -26.594 1.00 33.11 C ATOM 264 O GLY A 16 -8.262 2.120 -27.761 1.00 43.13 O ATOM 0 H GLY A 16 -6.924 1.803 -23.634 1.00 32.42 H new ATOM 0 HA2 GLY A 16 -6.489 0.992 -26.245 1.00 32.51 H new ATOM 0 HA3 GLY A 16 -7.949 0.723 -25.312 1.00 32.51 H new ATOM 268 N ALA A 17 -8.422 3.588 -26.064 1.00 54.43 N ATOM 269 CA ALA A 17 -9.160 4.575 -26.843 1.00 43.43 C ATOM 270 C ALA A 17 -8.277 5.769 -27.194 1.00 32.41 C ATOM 271 O ALA A 17 -8.641 6.598 -28.027 1.00 63.34 O ATOM 272 CB ALA A 17 -10.394 5.035 -26.081 1.00 25.11 C ATOM 0 H ALA A 17 -8.240 3.863 -25.099 1.00 54.43 H new ATOM 0 HA ALA A 17 -9.476 4.104 -27.773 1.00 43.43 H new ATOM 0 HB1 ALA A 17 -10.935 5.772 -26.675 1.00 25.11 H new ATOM 0 HB2 ALA A 17 -11.041 4.180 -25.886 1.00 25.11 H new ATOM 0 HB3 ALA A 17 -10.091 5.483 -25.135 1.00 25.11 H new ATOM 278 N ALA A 18 -7.117 5.849 -26.551 1.00 44.35 N ATOM 279 CA ALA A 18 -6.182 6.941 -26.797 1.00 30.32 C ATOM 280 C ALA A 18 -5.250 6.615 -27.959 1.00 72.30 C ATOM 281 O ALA A 18 -4.991 7.460 -28.816 1.00 51.25 O ATOM 282 CB ALA A 18 -5.377 7.239 -25.540 1.00 74.13 C ATOM 0 H ALA A 18 -6.802 5.172 -25.856 1.00 44.35 H new ATOM 0 HA ALA A 18 -6.758 7.826 -27.065 1.00 30.32 H new ATOM 0 HB1 ALA A 18 -4.683 8.056 -25.738 1.00 74.13 H new ATOM 0 HB2 ALA A 18 -6.053 7.524 -24.734 1.00 74.13 H new ATOM 0 HB3 ALA A 18 -4.818 6.351 -25.247 1.00 74.13 H new ATOM 288 N LEU A 19 -4.748 5.385 -27.982 1.00 35.12 N ATOM 289 CA LEU A 19 -3.844 4.947 -29.039 1.00 50.14 C ATOM 290 C LEU A 19 -4.624 4.466 -30.259 1.00 32.25 C ATOM 291 O LEU A 19 -4.103 4.450 -31.374 1.00 53.12 O ATOM 292 CB LEU A 19 -2.934 3.829 -28.528 1.00 45.14 C ATOM 293 CG LEU A 19 -1.540 4.257 -28.067 1.00 20.44 C ATOM 294 CD1 LEU A 19 -0.716 4.753 -29.245 1.00 12.14 C ATOM 295 CD2 LEU A 19 -1.640 5.331 -26.993 1.00 70.51 C ATOM 0 H LEU A 19 -4.952 4.673 -27.280 1.00 35.12 H new ATOM 0 HA LEU A 19 -3.232 5.799 -29.335 1.00 50.14 H new ATOM 0 HB2 LEU A 19 -3.434 3.333 -27.696 1.00 45.14 H new ATOM 0 HB3 LEU A 19 -2.822 3.089 -29.320 1.00 45.14 H new ATOM 0 HG LEU A 19 -1.038 3.389 -27.639 1.00 20.44 H new ATOM 0 HD11 LEU A 19 0.272 5.053 -28.897 1.00 12.14 H new ATOM 0 HD12 LEU A 19 -0.615 3.955 -29.980 1.00 12.14 H new ATOM 0 HD13 LEU A 19 -1.214 5.607 -29.703 1.00 12.14 H new ATOM 0 HD21 LEU A 19 -0.639 5.624 -26.677 1.00 70.51 H new ATOM 0 HD22 LEU A 19 -2.162 6.200 -27.394 1.00 70.51 H new ATOM 0 HD23 LEU A 19 -2.191 4.940 -26.138 1.00 70.51 H new ATOM 307 N ILE A 20 -5.875 4.076 -30.038 1.00 12.31 N ATOM 308 CA ILE A 20 -6.728 3.598 -31.119 1.00 42.22 C ATOM 309 C ILE A 20 -7.689 4.687 -31.584 1.00 45.23 C ATOM 310 O ILE A 20 -8.228 4.624 -32.688 1.00 63.02 O ATOM 311 CB ILE A 20 -7.540 2.362 -30.691 1.00 22.40 C ATOM 312 CG1 ILE A 20 -6.627 1.332 -30.021 1.00 15.33 C ATOM 313 CG2 ILE A 20 -8.245 1.750 -31.892 1.00 35.52 C ATOM 314 CD1 ILE A 20 -5.489 0.869 -30.902 1.00 42.42 C ATOM 0 H ILE A 20 -6.320 4.082 -29.120 1.00 12.31 H new ATOM 0 HA ILE A 20 -6.069 3.323 -31.942 1.00 42.22 H new ATOM 0 HB ILE A 20 -8.296 2.674 -29.970 1.00 22.40 H new ATOM 0 HG12 ILE A 20 -6.216 1.762 -29.108 1.00 15.33 H new ATOM 0 HG13 ILE A 20 -7.223 0.468 -29.727 1.00 15.33 H new ATOM 0 HG21 ILE A 20 -8.815 0.877 -31.574 1.00 35.52 H new ATOM 0 HG22 ILE A 20 -8.921 2.484 -32.330 1.00 35.52 H new ATOM 0 HG23 ILE A 20 -7.505 1.449 -32.634 1.00 35.52 H new ATOM 0 HD11 ILE A 20 -4.884 0.141 -30.362 1.00 42.42 H new ATOM 0 HD12 ILE A 20 -5.891 0.409 -31.804 1.00 42.42 H new ATOM 0 HD13 ILE A 20 -4.870 1.723 -31.176 1.00 42.42 H new ATOM 326 N GLY A 21 -7.897 5.688 -30.734 1.00 2.01 N ATOM 327 CA GLY A 21 -8.791 6.778 -31.076 1.00 52.42 C ATOM 328 C GLY A 21 -8.070 7.930 -31.748 1.00 14.54 C ATOM 329 O GLY A 21 -8.580 9.050 -31.790 1.00 23.05 O ATOM 0 H GLY A 21 -7.462 5.763 -29.814 1.00 2.01 H new ATOM 0 HA2 GLY A 21 -9.574 6.408 -31.738 1.00 52.42 H new ATOM 0 HA3 GLY A 21 -9.282 7.138 -30.172 1.00 52.42 H new ATOM 333 N ALA A 22 -6.881 7.657 -32.273 1.00 62.40 N ATOM 334 CA ALA A 22 -6.089 8.679 -32.946 1.00 31.12 C ATOM 335 C ALA A 22 -5.799 8.286 -34.390 1.00 43.13 C ATOM 336 O ALA A 22 -6.404 8.818 -35.322 1.00 3.24 O ATOM 337 CB ALA A 22 -4.790 8.922 -32.192 1.00 33.15 C ATOM 0 H ALA A 22 -6.444 6.736 -32.245 1.00 62.40 H new ATOM 0 HA ALA A 22 -6.668 9.603 -32.958 1.00 31.12 H new ATOM 0 HB1 ALA A 22 -4.209 9.688 -32.706 1.00 33.15 H new ATOM 0 HB2 ALA A 22 -5.014 9.256 -31.179 1.00 33.15 H new ATOM 0 HB3 ALA A 22 -4.215 7.997 -32.150 1.00 33.15 H new ATOM 343 N ILE A 23 -4.870 7.353 -34.570 1.00 3.35 N ATOM 344 CA ILE A 23 -4.500 6.890 -35.901 1.00 71.21 C ATOM 345 C ILE A 23 -5.698 6.285 -36.625 1.00 53.20 C ATOM 346 O ILE A 23 -5.771 6.308 -37.853 1.00 42.22 O ATOM 347 CB ILE A 23 -3.371 5.845 -35.840 1.00 64.41 C ATOM 348 CG1 ILE A 23 -3.868 4.562 -35.170 1.00 12.42 C ATOM 349 CG2 ILE A 23 -2.169 6.406 -35.095 1.00 0.31 C ATOM 350 CD1 ILE A 23 -2.817 3.478 -35.085 1.00 73.21 C ATOM 0 H ILE A 23 -4.360 6.903 -33.810 1.00 3.35 H new ATOM 0 HA ILE A 23 -4.147 7.762 -36.452 1.00 71.21 H new ATOM 0 HB ILE A 23 -3.064 5.605 -36.858 1.00 64.41 H new ATOM 0 HG12 ILE A 23 -4.216 4.798 -34.165 1.00 12.42 H new ATOM 0 HG13 ILE A 23 -4.726 4.182 -35.724 1.00 12.42 H new ATOM 0 HG21 ILE A 23 -1.380 5.655 -35.060 1.00 0.31 H new ATOM 0 HG22 ILE A 23 -1.803 7.294 -35.611 1.00 0.31 H new ATOM 0 HG23 ILE A 23 -2.462 6.671 -34.079 1.00 0.31 H new ATOM 0 HD11 ILE A 23 -3.240 2.599 -34.599 1.00 73.21 H new ATOM 0 HD12 ILE A 23 -2.485 3.213 -36.089 1.00 73.21 H new ATOM 0 HD13 ILE A 23 -1.967 3.840 -34.506 1.00 73.21 H new ATOM 362 N ALA A 24 -6.638 5.746 -35.855 1.00 24.12 N ATOM 363 CA ALA A 24 -7.835 5.139 -36.422 1.00 70.41 C ATOM 364 C ALA A 24 -7.483 3.926 -37.277 1.00 72.10 C ATOM 365 O ALA A 24 -7.533 3.967 -38.507 1.00 1.45 O ATOM 366 CB ALA A 24 -8.606 6.161 -37.244 1.00 72.53 C ATOM 0 H ALA A 24 -6.593 5.718 -34.836 1.00 24.12 H new ATOM 0 HA ALA A 24 -8.465 4.800 -35.600 1.00 70.41 H new ATOM 0 HB1 ALA A 24 -9.498 5.694 -37.662 1.00 72.53 H new ATOM 0 HB2 ALA A 24 -8.898 6.995 -36.606 1.00 72.53 H new ATOM 0 HB3 ALA A 24 -7.975 6.527 -38.054 1.00 72.53 H new ATOM 372 N PRO A 25 -7.118 2.819 -36.613 1.00 60.14 N ATOM 373 CA PRO A 25 -6.750 1.573 -37.293 1.00 53.44 C ATOM 374 C PRO A 25 -7.947 0.900 -37.956 1.00 31.41 C ATOM 375 O PRO A 25 -7.840 0.366 -39.060 1.00 42.13 O ATOM 376 CB PRO A 25 -6.204 0.700 -36.162 1.00 25.43 C ATOM 377 CG PRO A 25 -6.860 1.221 -34.930 1.00 23.41 C ATOM 378 CD PRO A 25 -7.036 2.698 -35.148 1.00 74.11 C ATOM 0 HA PRO A 25 -6.037 1.744 -38.100 1.00 53.44 H new ATOM 0 HB2 PRO A 25 -6.443 -0.351 -36.323 1.00 25.43 H new ATOM 0 HB3 PRO A 25 -5.119 0.774 -36.094 1.00 25.43 H new ATOM 0 HG2 PRO A 25 -7.821 0.734 -34.764 1.00 23.41 H new ATOM 0 HG3 PRO A 25 -6.247 1.027 -34.050 1.00 23.41 H new ATOM 0 HD2 PRO A 25 -7.938 3.071 -34.663 1.00 74.11 H new ATOM 0 HD3 PRO A 25 -6.198 3.266 -34.744 1.00 74.11 H new ATOM 386 N LYS A 26 -9.088 0.928 -37.275 1.00 63.40 N ATOM 387 CA LYS A 26 -10.306 0.321 -37.798 1.00 14.23 C ATOM 388 C LYS A 26 -11.474 1.300 -37.729 1.00 41.43 C ATOM 389 O LYS A 26 -12.588 0.984 -38.147 1.00 12.42 O ATOM 390 CB LYS A 26 -10.645 -0.949 -37.014 1.00 15.33 C ATOM 391 CG LYS A 26 -11.004 -0.689 -35.561 1.00 23.03 C ATOM 392 CD LYS A 26 -11.119 -1.984 -34.775 1.00 35.41 C ATOM 393 CE LYS A 26 -12.499 -2.607 -34.926 1.00 40.14 C ATOM 394 NZ LYS A 26 -12.648 -3.834 -34.096 1.00 10.11 N ATOM 0 H LYS A 26 -9.194 1.365 -36.359 1.00 63.40 H new ATOM 0 HA LYS A 26 -10.133 0.061 -38.842 1.00 14.23 H new ATOM 0 HB2 LYS A 26 -11.479 -1.455 -37.501 1.00 15.33 H new ATOM 0 HB3 LYS A 26 -9.794 -1.628 -37.053 1.00 15.33 H new ATOM 0 HG2 LYS A 26 -10.245 -0.052 -35.106 1.00 23.03 H new ATOM 0 HG3 LYS A 26 -11.948 -0.146 -35.510 1.00 23.03 H new ATOM 0 HD2 LYS A 26 -10.361 -2.688 -35.119 1.00 35.41 H new ATOM 0 HD3 LYS A 26 -10.919 -1.790 -33.721 1.00 35.41 H new ATOM 0 HE2 LYS A 26 -13.259 -1.880 -34.639 1.00 40.14 H new ATOM 0 HE3 LYS A 26 -12.673 -2.854 -35.973 1.00 40.14 H new ATOM 0 HZ1 LYS A 26 -13.602 -4.228 -34.227 1.00 10.11 H new ATOM 0 HZ2 LYS A 26 -11.940 -4.538 -34.387 1.00 10.11 H new ATOM 0 HZ3 LYS A 26 -12.507 -3.594 -33.094 1.00 10.11 H new ATOM 408 N LYS A 27 -11.211 2.491 -37.202 1.00 13.23 N ATOM 409 CA LYS A 27 -12.239 3.519 -37.081 1.00 62.30 C ATOM 410 C LYS A 27 -12.331 4.348 -38.358 1.00 12.44 C ATOM 411 O LYS A 27 -11.849 3.937 -39.413 1.00 74.33 O ATOM 412 CB LYS A 27 -11.940 4.430 -35.888 1.00 74.13 C ATOM 413 CG LYS A 27 -11.329 3.701 -34.704 1.00 44.33 C ATOM 414 CD LYS A 27 -12.300 2.700 -34.103 1.00 35.00 C ATOM 415 CE LYS A 27 -13.063 3.298 -32.931 1.00 1.23 C ATOM 416 NZ LYS A 27 -13.550 2.249 -31.992 1.00 44.23 N ATOM 0 H LYS A 27 -10.294 2.769 -36.852 1.00 13.23 H new ATOM 0 HA LYS A 27 -13.197 3.024 -36.921 1.00 62.30 H new ATOM 0 HB2 LYS A 27 -11.261 5.221 -36.207 1.00 74.13 H new ATOM 0 HB3 LYS A 27 -12.864 4.912 -35.569 1.00 74.13 H new ATOM 0 HG2 LYS A 27 -10.423 3.185 -35.022 1.00 44.33 H new ATOM 0 HG3 LYS A 27 -11.034 4.424 -33.944 1.00 44.33 H new ATOM 0 HD2 LYS A 27 -13.004 2.371 -34.867 1.00 35.00 H new ATOM 0 HD3 LYS A 27 -11.754 1.817 -33.771 1.00 35.00 H new ATOM 0 HE2 LYS A 27 -12.418 3.994 -32.395 1.00 1.23 H new ATOM 0 HE3 LYS A 27 -13.911 3.873 -33.305 1.00 1.23 H new ATOM 0 HZ1 LYS A 27 -14.065 2.697 -31.207 1.00 44.23 H new ATOM 0 HZ2 LYS A 27 -14.186 1.599 -32.497 1.00 44.23 H new ATOM 0 HZ3 LYS A 27 -12.740 1.717 -31.615 1.00 44.23 H new TER 430 LYS A 27