USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 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 ARG N :NH3+ 146:sc= 0.0829 (180deg=-0.0387) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN :FLIP amide:sc= 0.826 F(o=-0.041,f=0.83) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -7.233 15.696 2.752 1.00 61.52 N ATOM 2 CA ARG A 1 -6.095 14.816 2.958 1.00 43.01 C ATOM 3 C ARG A 1 -4.815 15.474 2.439 1.00 5.34 C ATOM 4 O ARG A 1 -4.872 16.467 1.716 1.00 51.41 O ATOM 5 CB ARG A 1 -6.297 13.478 2.245 1.00 63.43 C ATOM 6 CG ARG A 1 -6.396 13.673 0.730 1.00 20.34 C ATOM 7 CD ARG A 1 -7.812 13.377 0.231 1.00 24.31 C ATOM 8 NE ARG A 1 -8.122 11.941 0.412 1.00 13.14 N ATOM 9 CZ ARG A 1 -9.297 11.372 0.068 1.00 21.50 C ATOM 10 NH1 ARG A 1 -10.283 12.113 -0.480 1.00 32.22 N ATOM 11 NH2 ARG A 1 -9.466 10.079 0.275 1.00 34.10 N ATOM 0 H1 ARG A 1 -8.079 15.127 2.546 1.00 61.52 H new ATOM 0 H2 ARG A 1 -7.395 16.260 3.610 1.00 61.52 H new ATOM 0 H3 ARG A 1 -7.040 16.331 1.952 1.00 61.52 H new ATOM 0 HA ARG A 1 -6.006 14.634 4.029 1.00 43.01 H new ATOM 0 HB2 ARG A 1 -5.467 12.810 2.476 1.00 63.43 H new ATOM 0 HB3 ARG A 1 -7.204 12.999 2.614 1.00 63.43 H new ATOM 0 HG2 ARG A 1 -6.122 14.696 0.473 1.00 20.34 H new ATOM 0 HG3 ARG A 1 -5.685 13.017 0.228 1.00 20.34 H new ATOM 0 HD2 ARG A 1 -8.533 13.985 0.777 1.00 24.31 H new ATOM 0 HD3 ARG A 1 -7.899 13.647 -0.821 1.00 24.31 H new ATOM 0 HE ARG A 1 -7.403 11.344 0.822 1.00 13.14 H new ATOM 0 HH11 ARG A 1 -10.144 13.111 -0.637 1.00 32.22 H new ATOM 0 HH12 ARG A 1 -11.168 11.675 -0.737 1.00 32.22 H new ATOM 0 HH21 ARG A 1 -8.715 9.526 0.689 1.00 34.10 H new ATOM 0 HH22 ARG A 1 -10.347 9.633 0.021 1.00 34.10 H new ATOM 24 N GLY A 2 -3.689 14.894 2.830 1.00 50.35 N ATOM 25 CA GLY A 2 -2.397 15.412 2.413 1.00 2.11 C ATOM 26 C GLY A 2 -1.310 14.343 2.543 1.00 1.24 C ATOM 27 O GLY A 2 -1.227 13.658 3.562 1.00 42.24 O ATOM 0 H GLY A 2 -3.645 14.071 3.431 1.00 50.35 H new ATOM 0 HA2 GLY A 2 -2.454 15.754 1.379 1.00 2.11 H new ATOM 0 HA3 GLY A 2 -2.135 16.278 3.021 1.00 2.11 H new ATOM 31 N LYS A 3 -0.504 14.234 1.498 1.00 61.15 N ATOM 32 CA LYS A 3 0.574 13.260 1.482 1.00 24.02 C ATOM 33 C LYS A 3 1.568 13.588 2.598 1.00 0.04 C ATOM 34 O LYS A 3 1.752 14.753 2.948 1.00 31.12 O ATOM 35 CB LYS A 3 1.212 13.188 0.093 1.00 13.11 C ATOM 36 CG LYS A 3 0.241 12.587 -0.925 1.00 73.02 C ATOM 37 CD LYS A 3 -0.014 13.559 -2.079 1.00 74.43 C ATOM 38 CE LYS A 3 -1.403 13.339 -2.684 1.00 45.01 C ATOM 39 NZ LYS A 3 -1.875 14.569 -3.358 1.00 2.21 N ATOM 0 H LYS A 3 -0.576 14.804 0.655 1.00 61.15 H new ATOM 0 HA LYS A 3 0.187 12.261 1.682 1.00 24.02 H new ATOM 0 HB2 LYS A 3 1.508 14.187 -0.227 1.00 13.11 H new ATOM 0 HB3 LYS A 3 2.119 12.585 0.136 1.00 13.11 H new ATOM 0 HG2 LYS A 3 0.648 11.654 -1.314 1.00 73.02 H new ATOM 0 HG3 LYS A 3 -0.702 12.344 -0.434 1.00 73.02 H new ATOM 0 HD2 LYS A 3 0.072 14.585 -1.721 1.00 74.43 H new ATOM 0 HD3 LYS A 3 0.747 13.424 -2.848 1.00 74.43 H new ATOM 0 HE2 LYS A 3 -1.369 12.516 -3.398 1.00 45.01 H new ATOM 0 HE3 LYS A 3 -2.106 13.053 -1.902 1.00 45.01 H new ATOM 0 HZ1 LYS A 3 -2.818 14.403 -3.763 1.00 2.21 H new ATOM 0 HZ2 LYS A 3 -1.926 15.345 -2.668 1.00 2.21 H new ATOM 0 HZ3 LYS A 3 -1.212 14.825 -4.118 1.00 2.21 H new ATOM 52 N TRP A 4 2.183 12.540 3.127 1.00 74.12 N ATOM 53 CA TRP A 4 3.153 12.702 4.196 1.00 31.12 C ATOM 54 C TRP A 4 4.537 12.376 3.632 1.00 3.30 C ATOM 55 O TRP A 4 4.684 12.146 2.433 1.00 63.23 O ATOM 56 CB TRP A 4 2.783 11.842 5.407 1.00 43.34 C ATOM 57 CG TRP A 4 2.273 10.446 5.046 1.00 75.05 C ATOM 58 CD1 TRP A 4 1.120 10.119 4.446 1.00 34.31 C ATOM 59 CD2 TRP A 4 2.949 9.194 5.287 1.00 52.02 C ATOM 60 NE1 TRP A 4 1.004 8.753 4.284 1.00 14.00 N ATOM 61 CE2 TRP A 4 2.151 8.173 4.811 1.00 5.05 C ATOM 62 CE3 TRP A 4 4.193 8.933 5.887 1.00 43.12 C ATOM 63 CZ2 TRP A 4 2.510 6.822 4.887 1.00 60.21 C ATOM 64 CZ3 TRP A 4 4.537 7.578 5.955 1.00 61.44 C ATOM 65 CH2 TRP A 4 3.746 6.538 5.481 1.00 75.11 C ATOM 0 H TRP A 4 2.028 11.575 2.835 1.00 74.12 H new ATOM 0 HA TRP A 4 3.158 13.730 4.559 1.00 31.12 H new ATOM 0 HB2 TRP A 4 3.657 11.743 6.050 1.00 43.34 H new ATOM 0 HB3 TRP A 4 2.018 12.359 5.986 1.00 43.34 H new ATOM 0 HD1 TRP A 4 0.375 10.834 4.129 1.00 34.31 H new ATOM 0 HE1 TRP A 4 0.220 8.260 3.856 1.00 14.00 H new ATOM 0 HE3 TRP A 4 4.833 9.716 6.266 1.00 43.12 H new ATOM 0 HZ2 TRP A 4 1.868 6.041 4.508 1.00 60.21 H new ATOM 0 HZ3 TRP A 4 5.484 7.323 6.408 1.00 61.44 H new ATOM 0 HH2 TRP A 4 4.083 5.516 5.570 1.00 75.11 H new ATOM 76 N THR A 5 5.517 12.368 4.523 1.00 23.35 N ATOM 77 CA THR A 5 6.885 12.074 4.130 1.00 52.15 C ATOM 78 C THR A 5 7.524 11.091 5.113 1.00 54.24 C ATOM 79 O THR A 5 7.831 11.454 6.247 1.00 33.32 O ATOM 80 CB THR A 5 7.640 13.400 4.019 1.00 50.11 C ATOM 81 OG1 THR A 5 6.844 14.180 3.131 1.00 14.23 O ATOM 82 CG2 THR A 5 8.977 13.254 3.289 1.00 73.40 C ATOM 0 H THR A 5 5.391 12.561 5.517 1.00 23.35 H new ATOM 0 HA THR A 5 6.920 11.581 3.159 1.00 52.15 H new ATOM 0 HB THR A 5 7.813 13.803 5.017 1.00 50.11 H new ATOM 0 HG1 THR A 5 7.260 15.058 3.004 1.00 14.23 H new ATOM 0 HG21 THR A 5 9.472 14.224 3.238 1.00 73.40 H new ATOM 0 HG22 THR A 5 9.612 12.551 3.829 1.00 73.40 H new ATOM 0 HG23 THR A 5 8.802 12.883 2.279 1.00 73.40 H new ATOM 90 N TYR A 6 7.705 9.866 4.641 1.00 11.33 N ATOM 91 CA TYR A 6 8.302 8.828 5.465 1.00 53.33 C ATOM 92 C TYR A 6 9.804 8.715 5.200 1.00 24.31 C ATOM 93 O TYR A 6 10.615 8.937 6.098 1.00 10.50 O ATOM 94 CB TYR A 6 7.623 7.521 5.052 1.00 20.42 C ATOM 95 CG TYR A 6 7.690 6.422 6.115 1.00 3.42 C ATOM 96 CD1 TYR A 6 7.501 6.737 7.445 1.00 34.05 C ATOM 97 CD2 TYR A 6 7.941 5.117 5.744 1.00 73.22 C ATOM 98 CE1 TYR A 6 7.564 5.703 8.446 1.00 50.30 C ATOM 99 CE2 TYR A 6 8.004 4.083 6.744 1.00 1.23 C ATOM 100 CZ TYR A 6 7.813 4.427 8.046 1.00 14.40 C ATOM 101 OH TYR A 6 7.872 3.451 8.991 1.00 45.10 O ATOM 0 H TYR A 6 7.449 9.569 3.699 1.00 11.33 H new ATOM 0 HA TYR A 6 8.168 9.052 6.523 1.00 53.33 H new ATOM 0 HB2 TYR A 6 6.578 7.724 4.820 1.00 20.42 H new ATOM 0 HB3 TYR A 6 8.088 7.155 4.136 1.00 20.42 H new ATOM 0 HD1 TYR A 6 7.306 7.759 7.736 1.00 34.05 H new ATOM 0 HD2 TYR A 6 8.090 4.871 4.703 1.00 73.22 H new ATOM 0 HE1 TYR A 6 7.417 5.936 9.490 1.00 50.30 H new ATOM 0 HE2 TYR A 6 8.199 3.058 6.467 1.00 1.23 H new ATOM 0 HH TYR A 6 8.056 2.590 8.561 1.00 45.10 H new ATOM 111 N ASN A 7 10.131 8.368 3.964 1.00 54.34 N ATOM 112 CA ASN A 7 11.522 8.222 3.569 1.00 15.45 C ATOM 113 C ASN A 7 11.919 9.397 2.674 1.00 41.24 C ATOM 114 O ASN A 7 12.625 9.216 1.682 1.00 34.35 O ATOM 115 CB ASN A 7 11.737 6.931 2.779 1.00 63.34 C ATOM 116 CG ASN A 7 13.177 6.433 2.923 1.00 11.23 C ATOM 117 OD1 ASN A 7 13.280 5.226 3.472 1.00 44.14 O flip ATOM 118 ND2 ASN A 7 14.131 7.101 2.561 1.00 14.11 N flip ATOM 0 H ASN A 7 9.456 8.183 3.222 1.00 54.34 H new ATOM 0 HA ASN A 7 12.129 8.196 4.474 1.00 15.45 H new ATOM 0 HB2 ASN A 7 11.047 6.165 3.132 1.00 63.34 H new ATOM 0 HB3 ASN A 7 11.511 7.103 1.727 1.00 63.34 H new ATOM 0 HD21 ASN A 7 13.982 8.021 2.147 1.00 14.11 H new ATOM 0 HD22 ASN A 7 15.078 6.740 2.673 1.00 14.11 H new ATOM 125 N GLY A 8 11.449 10.576 3.055 1.00 61.15 N ATOM 126 CA GLY A 8 11.747 11.780 2.298 1.00 12.31 C ATOM 127 C GLY A 8 11.092 11.735 0.916 1.00 42.51 C ATOM 128 O GLY A 8 11.675 12.193 -0.066 1.00 60.11 O ATOM 0 H GLY A 8 10.864 10.723 3.878 1.00 61.15 H new ATOM 0 HA2 GLY A 8 11.393 12.654 2.844 1.00 12.31 H new ATOM 0 HA3 GLY A 8 12.826 11.888 2.190 1.00 12.31 H new ATOM 132 N ILE A 9 9.890 11.180 0.884 1.00 53.25 N ATOM 133 CA ILE A 9 9.150 11.070 -0.362 1.00 74.40 C ATOM 134 C ILE A 9 7.649 11.086 -0.062 1.00 44.41 C ATOM 135 O ILE A 9 7.199 10.473 0.905 1.00 42.25 O ATOM 136 CB ILE A 9 9.606 9.839 -1.149 1.00 12.31 C ATOM 137 CG1 ILE A 9 8.962 8.566 -0.597 1.00 30.22 C ATOM 138 CG2 ILE A 9 11.132 9.743 -1.179 1.00 44.04 C ATOM 139 CD1 ILE A 9 7.939 7.997 -1.583 1.00 25.35 C ATOM 0 H ILE A 9 9.410 10.802 1.700 1.00 53.25 H new ATOM 0 HA ILE A 9 9.357 11.926 -1.005 1.00 74.40 H new ATOM 0 HB ILE A 9 9.270 9.948 -2.180 1.00 12.31 H new ATOM 0 HG12 ILE A 9 9.733 7.822 -0.397 1.00 30.22 H new ATOM 0 HG13 ILE A 9 8.475 8.783 0.353 1.00 30.22 H new ATOM 0 HG21 ILE A 9 11.430 8.860 -1.744 1.00 44.04 H new ATOM 0 HG22 ILE A 9 11.543 10.634 -1.654 1.00 44.04 H new ATOM 0 HG23 ILE A 9 11.512 9.667 -0.160 1.00 44.04 H new ATOM 0 HD11 ILE A 9 7.496 7.092 -1.166 1.00 25.35 H new ATOM 0 HD12 ILE A 9 7.157 8.735 -1.762 1.00 25.35 H new ATOM 0 HD13 ILE A 9 8.435 7.758 -2.524 1.00 25.35 H new ATOM 151 N THR A 10 6.917 11.795 -0.909 1.00 0.03 N ATOM 152 CA THR A 10 5.477 11.900 -0.746 1.00 71.24 C ATOM 153 C THR A 10 4.803 10.570 -1.091 1.00 23.01 C ATOM 154 O THR A 10 4.761 10.175 -2.255 1.00 31.31 O ATOM 155 CB THR A 10 4.988 13.069 -1.604 1.00 62.42 C ATOM 156 OG1 THR A 10 4.801 14.129 -0.671 1.00 40.43 O ATOM 157 CG2 THR A 10 3.591 12.828 -2.180 1.00 43.33 C ATOM 0 H THR A 10 7.294 12.302 -1.710 1.00 0.03 H new ATOM 0 HA THR A 10 5.210 12.105 0.291 1.00 71.24 H new ATOM 0 HB THR A 10 5.691 13.241 -2.419 1.00 62.42 H new ATOM 0 HG1 THR A 10 4.486 14.928 -1.143 1.00 40.43 H new ATOM 0 HG21 THR A 10 3.292 13.687 -2.780 1.00 43.33 H new ATOM 0 HG22 THR A 10 3.604 11.935 -2.805 1.00 43.33 H new ATOM 0 HG23 THR A 10 2.880 12.690 -1.365 1.00 43.33 H new ATOM 165 N TYR A 11 4.294 9.916 -0.057 1.00 55.43 N ATOM 166 CA TYR A 11 3.624 8.639 -0.236 1.00 10.21 C ATOM 167 C TYR A 11 2.184 8.837 -0.714 1.00 11.05 C ATOM 168 O TYR A 11 1.568 9.863 -0.431 1.00 12.35 O ATOM 169 CB TYR A 11 3.605 7.977 1.143 1.00 32.31 C ATOM 170 CG TYR A 11 4.832 7.110 1.434 1.00 14.12 C ATOM 171 CD1 TYR A 11 6.054 7.437 0.883 1.00 0.35 C ATOM 172 CD2 TYR A 11 4.716 6.001 2.248 1.00 51.14 C ATOM 173 CE1 TYR A 11 7.209 6.622 1.157 1.00 33.45 C ATOM 174 CE2 TYR A 11 5.870 5.185 2.522 1.00 45.44 C ATOM 175 CZ TYR A 11 7.060 5.536 1.963 1.00 71.11 C ATOM 176 OH TYR A 11 8.150 4.766 2.222 1.00 64.43 O ATOM 0 H TYR A 11 4.332 10.246 0.907 1.00 55.43 H new ATOM 0 HA TYR A 11 4.140 8.036 -0.983 1.00 10.21 H new ATOM 0 HB2 TYR A 11 3.531 8.752 1.906 1.00 32.31 H new ATOM 0 HB3 TYR A 11 2.710 7.361 1.227 1.00 32.31 H new ATOM 0 HD1 TYR A 11 6.144 8.304 0.246 1.00 0.35 H new ATOM 0 HD2 TYR A 11 3.759 5.746 2.679 1.00 51.14 H new ATOM 0 HE1 TYR A 11 8.171 6.867 0.733 1.00 33.45 H new ATOM 0 HE2 TYR A 11 5.793 4.314 3.157 1.00 45.44 H new ATOM 0 HH TYR A 11 7.895 4.026 2.812 1.00 64.43 H new ATOM 186 N GLU A 12 1.689 7.838 -1.430 1.00 4.13 N ATOM 187 CA GLU A 12 0.333 7.889 -1.949 1.00 44.53 C ATOM 188 C GLU A 12 -0.617 7.122 -1.028 1.00 54.04 C ATOM 189 O GLU A 12 -0.541 5.898 -0.932 1.00 51.15 O ATOM 190 CB GLU A 12 0.272 7.344 -3.378 1.00 5.25 C ATOM 191 CG GLU A 12 0.772 5.899 -3.434 1.00 52.15 C ATOM 192 CD GLU A 12 -0.333 4.956 -3.914 1.00 32.41 C ATOM 193 OE1 GLU A 12 -1.302 5.405 -4.544 1.00 12.24 O ATOM 194 OE2 GLU A 12 -0.159 3.714 -3.612 1.00 21.32 O ATOM 0 H GLU A 12 2.203 6.988 -1.663 1.00 4.13 H new ATOM 0 HA GLU A 12 0.015 8.931 -1.979 1.00 44.53 H new ATOM 0 HB2 GLU A 12 -0.753 7.393 -3.746 1.00 5.25 H new ATOM 0 HB3 GLU A 12 0.877 7.968 -4.035 1.00 5.25 H new ATOM 0 HG2 GLU A 12 1.629 5.832 -4.104 1.00 52.15 H new ATOM 0 HG3 GLU A 12 1.115 5.590 -2.447 1.00 52.15 H new ATOM 202 N GLY A 13 -1.491 7.873 -0.374 1.00 53.05 N ATOM 203 CA GLY A 13 -2.456 7.279 0.535 1.00 22.44 C ATOM 204 C GLY A 13 -3.381 6.309 -0.203 1.00 22.11 C ATOM 205 O GLY A 13 -3.914 6.638 -1.261 1.00 50.32 O ATOM 0 H GLY A 13 -1.551 8.888 -0.456 1.00 53.05 H new ATOM 0 HA2 GLY A 13 -1.933 6.752 1.333 1.00 22.44 H new ATOM 0 HA3 GLY A 13 -3.048 8.064 1.006 1.00 22.44 H new ATOM 209 N GLY A 14 -3.543 5.133 0.385 1.00 63.43 N ATOM 210 CA GLY A 14 -4.394 4.113 -0.204 1.00 60.30 C ATOM 211 C GLY A 14 -5.781 4.116 0.442 1.00 2.02 C ATOM 212 O GLY A 14 -5.945 4.592 1.565 1.00 75.34 O ATOM 0 H GLY A 14 -3.099 4.864 1.263 1.00 63.43 H new ATOM 0 HA2 GLY A 14 -4.488 4.287 -1.276 1.00 60.30 H new ATOM 0 HA3 GLY A 14 -3.933 3.133 -0.079 1.00 60.30 H new ATOM 216 N GLY A 15 -6.743 3.580 -0.294 1.00 60.21 N ATOM 217 CA GLY A 15 -8.110 3.515 0.193 1.00 33.13 C ATOM 218 C GLY A 15 -9.001 4.523 -0.536 1.00 61.44 C ATOM 219 O GLY A 15 -9.952 4.138 -1.215 1.00 42.45 O ATOM 0 H GLY A 15 -6.603 3.186 -1.225 1.00 60.21 H new ATOM 0 HA2 GLY A 15 -8.503 2.508 0.051 1.00 33.13 H new ATOM 0 HA3 GLY A 15 -8.128 3.716 1.264 1.00 33.13 H new ATOM 223 N GLY A 16 -8.661 5.792 -0.371 1.00 51.54 N ATOM 224 CA GLY A 16 -9.418 6.858 -1.006 1.00 10.20 C ATOM 225 C GLY A 16 -10.909 6.737 -0.687 1.00 35.33 C ATOM 226 O GLY A 16 -11.685 6.247 -1.506 1.00 54.11 O ATOM 0 H GLY A 16 -7.872 6.107 0.193 1.00 51.54 H new ATOM 0 HA2 GLY A 16 -9.047 7.825 -0.666 1.00 10.20 H new ATOM 0 HA3 GLY A 16 -9.269 6.821 -2.085 1.00 10.20 H new ATOM 230 N SER A 17 -11.266 7.191 0.506 1.00 64.41 N ATOM 231 CA SER A 17 -12.650 7.139 0.944 1.00 72.15 C ATOM 232 C SER A 17 -12.802 7.857 2.286 1.00 21.21 C ATOM 233 O SER A 17 -12.187 7.465 3.277 1.00 73.42 O ATOM 234 CB SER A 17 -13.138 5.693 1.057 1.00 54.35 C ATOM 235 OG SER A 17 -14.434 5.521 0.488 1.00 42.31 O ATOM 0 H SER A 17 -10.620 7.597 1.183 1.00 64.41 H new ATOM 0 HA SER A 17 -13.264 7.644 0.198 1.00 72.15 H new ATOM 0 HB2 SER A 17 -12.431 5.032 0.556 1.00 54.35 H new ATOM 0 HB3 SER A 17 -13.161 5.399 2.106 1.00 54.35 H new ATOM 0 HG SER A 17 -14.709 4.585 0.578 1.00 42.31 H new ATOM 241 N ALA A 18 -13.624 8.896 2.276 1.00 61.14 N ATOM 242 CA ALA A 18 -13.864 9.672 3.480 1.00 11.22 C ATOM 243 C ALA A 18 -14.051 8.723 4.665 1.00 24.51 C ATOM 244 O ALA A 18 -13.325 8.808 5.654 1.00 5.53 O ATOM 245 CB ALA A 18 -15.075 10.584 3.267 1.00 25.43 C ATOM 0 H ALA A 18 -14.132 9.218 1.453 1.00 61.14 H new ATOM 0 HA ALA A 18 -13.009 10.311 3.701 1.00 11.22 H new ATOM 0 HB1 ALA A 18 -15.255 11.166 4.171 1.00 25.43 H new ATOM 0 HB2 ALA A 18 -14.880 11.259 2.433 1.00 25.43 H new ATOM 0 HB3 ALA A 18 -15.953 9.977 3.045 1.00 25.43 H new ATOM 251 N ALA A 19 -15.028 7.838 4.526 1.00 45.51 N ATOM 252 CA ALA A 19 -15.319 6.874 5.573 1.00 64.44 C ATOM 253 C ALA A 19 -14.006 6.310 6.120 1.00 2.11 C ATOM 254 O ALA A 19 -13.837 6.185 7.332 1.00 13.21 O ATOM 255 CB ALA A 19 -16.236 5.781 5.019 1.00 12.45 C ATOM 0 H ALA A 19 -15.628 7.769 3.704 1.00 45.51 H new ATOM 0 HA ALA A 19 -15.843 7.352 6.401 1.00 64.44 H new ATOM 0 HB1 ALA A 19 -16.455 5.057 5.804 1.00 12.45 H new ATOM 0 HB2 ALA A 19 -17.166 6.229 4.669 1.00 12.45 H new ATOM 0 HB3 ALA A 19 -15.741 5.277 4.189 1.00 12.45 H new ATOM 261 N GLU A 20 -13.109 5.985 5.200 1.00 33.24 N ATOM 262 CA GLU A 20 -11.817 5.437 5.576 1.00 43.42 C ATOM 263 C GLU A 20 -10.877 6.557 6.027 1.00 1.32 C ATOM 264 O GLU A 20 -9.767 6.687 5.512 1.00 34.32 O ATOM 265 CB GLU A 20 -11.204 4.639 4.424 1.00 60.42 C ATOM 266 CG GLU A 20 -11.519 3.148 4.562 1.00 74.24 C ATOM 267 CD GLU A 20 -10.261 2.300 4.363 1.00 51.54 C ATOM 268 OE1 GLU A 20 -9.141 2.802 4.540 1.00 12.41 O ATOM 269 OE2 GLU A 20 -10.477 1.078 4.012 1.00 62.02 O ATOM 0 H GLU A 20 -13.252 6.091 4.196 1.00 33.24 H new ATOM 0 HA GLU A 20 -11.964 4.753 6.412 1.00 43.42 H new ATOM 0 HB2 GLU A 20 -11.590 5.010 3.474 1.00 60.42 H new ATOM 0 HB3 GLU A 20 -10.124 4.786 4.409 1.00 60.42 H new ATOM 0 HG2 GLU A 20 -11.942 2.952 5.547 1.00 74.24 H new ATOM 0 HG3 GLU A 20 -12.274 2.863 3.829 1.00 74.24 H new ATOM 277 N ALA A 21 -11.356 7.338 6.985 1.00 44.25 N ATOM 278 CA ALA A 21 -10.572 8.443 7.511 1.00 20.21 C ATOM 279 C ALA A 21 -10.625 8.417 9.040 1.00 60.21 C ATOM 280 O ALA A 21 -9.588 8.381 9.700 1.00 3.20 O ATOM 281 CB ALA A 21 -11.092 9.760 6.932 1.00 75.21 C ATOM 0 H ALA A 21 -12.277 7.227 7.410 1.00 44.25 H new ATOM 0 HA ALA A 21 -9.527 8.347 7.215 1.00 20.21 H new ATOM 0 HB1 ALA A 21 -10.504 10.588 7.327 1.00 75.21 H new ATOM 0 HB2 ALA A 21 -11.006 9.739 5.846 1.00 75.21 H new ATOM 0 HB3 ALA A 21 -12.137 9.892 7.211 1.00 75.21 H new ATOM 287 N TYR A 22 -11.844 8.436 9.558 1.00 31.33 N ATOM 288 CA TYR A 22 -12.046 8.415 10.997 1.00 20.21 C ATOM 289 C TYR A 22 -12.292 6.989 11.496 1.00 54.44 C ATOM 290 O TYR A 22 -11.799 6.604 12.554 1.00 10.25 O ATOM 291 CB TYR A 22 -13.296 9.257 11.260 1.00 43.41 C ATOM 292 CG TYR A 22 -14.607 8.478 11.147 1.00 70.52 C ATOM 293 CD1 TYR A 22 -14.922 7.518 12.087 1.00 33.41 C ATOM 294 CD2 TYR A 22 -15.475 8.734 10.105 1.00 63.23 C ATOM 295 CE1 TYR A 22 -16.157 6.784 11.981 1.00 64.52 C ATOM 296 CE2 TYR A 22 -16.709 8.000 9.998 1.00 30.34 C ATOM 297 CZ TYR A 22 -16.989 7.061 10.942 1.00 71.13 C ATOM 298 OH TYR A 22 -18.155 6.368 10.841 1.00 22.42 O ATOM 0 H TYR A 22 -12.702 8.466 9.007 1.00 31.33 H new ATOM 0 HA TYR A 22 -11.166 8.800 11.513 1.00 20.21 H new ATOM 0 HB2 TYR A 22 -13.227 9.689 12.258 1.00 43.41 H new ATOM 0 HB3 TYR A 22 -13.317 10.087 10.554 1.00 43.41 H new ATOM 0 HD1 TYR A 22 -14.243 7.317 12.902 1.00 33.41 H new ATOM 0 HD2 TYR A 22 -15.228 9.485 9.369 1.00 63.23 H new ATOM 0 HE1 TYR A 22 -16.416 6.031 12.710 1.00 64.52 H new ATOM 0 HE2 TYR A 22 -17.397 8.190 9.187 1.00 30.34 H new ATOM 0 HH TYR A 22 -18.649 6.672 10.051 1.00 22.42 H new ATOM 308 N ALA A 23 -13.055 6.245 10.709 1.00 55.13 N ATOM 309 CA ALA A 23 -13.373 4.871 11.057 1.00 74.31 C ATOM 310 C ALA A 23 -12.076 4.098 11.303 1.00 42.24 C ATOM 311 O ALA A 23 -11.931 3.430 12.325 1.00 10.23 O ATOM 312 CB ALA A 23 -14.223 4.246 9.948 1.00 45.32 C ATOM 0 H ALA A 23 -13.462 6.568 9.831 1.00 55.13 H new ATOM 0 HA ALA A 23 -13.958 4.834 11.976 1.00 74.31 H new ATOM 0 HB1 ALA A 23 -14.461 3.215 10.210 1.00 45.32 H new ATOM 0 HB2 ALA A 23 -15.146 4.814 9.833 1.00 45.32 H new ATOM 0 HB3 ALA A 23 -13.668 4.263 9.010 1.00 45.32 H new ATOM 318 N LYS A 24 -11.165 4.215 10.348 1.00 50.34 N ATOM 319 CA LYS A 24 -9.884 3.536 10.447 1.00 13.35 C ATOM 320 C LYS A 24 -9.261 3.830 11.814 1.00 53.24 C ATOM 321 O LYS A 24 -8.549 2.994 12.368 1.00 52.41 O ATOM 322 CB LYS A 24 -8.985 3.912 9.268 1.00 52.01 C ATOM 323 CG LYS A 24 -8.802 5.429 9.179 1.00 34.51 C ATOM 324 CD LYS A 24 -7.884 5.803 8.014 1.00 25.24 C ATOM 325 CE LYS A 24 -6.509 6.246 8.521 1.00 74.23 C ATOM 326 NZ LYS A 24 -5.448 5.813 7.585 1.00 62.42 N ATOM 0 H LYS A 24 -11.289 4.770 9.501 1.00 50.34 H new ATOM 0 HA LYS A 24 -10.019 2.456 10.382 1.00 13.35 H new ATOM 0 HB2 LYS A 24 -8.013 3.431 9.379 1.00 52.01 H new ATOM 0 HB3 LYS A 24 -9.421 3.540 8.341 1.00 52.01 H new ATOM 0 HG2 LYS A 24 -9.772 5.909 9.051 1.00 34.51 H new ATOM 0 HG3 LYS A 24 -8.382 5.804 10.112 1.00 34.51 H new ATOM 0 HD2 LYS A 24 -7.772 4.949 7.346 1.00 25.24 H new ATOM 0 HD3 LYS A 24 -8.337 6.606 7.432 1.00 25.24 H new ATOM 0 HE2 LYS A 24 -6.487 7.330 8.629 1.00 74.23 H new ATOM 0 HE3 LYS A 24 -6.326 5.823 9.509 1.00 74.23 H new ATOM 0 HZ1 LYS A 24 -4.522 6.121 7.944 1.00 62.42 H new ATOM 0 HZ2 LYS A 24 -5.460 4.776 7.503 1.00 62.42 H new ATOM 0 HZ3 LYS A 24 -5.616 6.237 6.650 1.00 62.42 H new ATOM 339 N ARG A 25 -9.552 5.021 12.317 1.00 31.32 N ATOM 340 CA ARG A 25 -9.029 5.435 13.608 1.00 54.40 C ATOM 341 C ARG A 25 -9.912 4.898 14.736 1.00 73.41 C ATOM 342 O ARG A 25 -9.448 4.720 15.861 1.00 35.01 O ATOM 343 CB ARG A 25 -8.957 6.960 13.709 1.00 54.31 C ATOM 344 CG ARG A 25 -8.064 7.541 12.611 1.00 60.12 C ATOM 345 CD ARG A 25 -6.585 7.328 12.938 1.00 45.01 C ATOM 346 NE ARG A 25 -6.086 8.442 13.775 1.00 31.24 N ATOM 347 CZ ARG A 25 -4.787 8.626 14.095 1.00 54.23 C ATOM 348 NH1 ARG A 25 -3.844 7.770 13.648 1.00 2.22 N ATOM 349 NH2 ARG A 25 -4.454 9.656 14.850 1.00 11.02 N ATOM 0 H ARG A 25 -10.143 5.712 11.854 1.00 31.32 H new ATOM 0 HA ARG A 25 -8.023 5.027 13.704 1.00 54.40 H new ATOM 0 HB2 ARG A 25 -9.959 7.381 13.628 1.00 54.31 H new ATOM 0 HB3 ARG A 25 -8.569 7.245 14.687 1.00 54.31 H new ATOM 0 HG2 ARG A 25 -8.301 7.070 11.657 1.00 60.12 H new ATOM 0 HG3 ARG A 25 -8.266 8.606 12.499 1.00 60.12 H new ATOM 0 HD2 ARG A 25 -6.453 6.381 13.462 1.00 45.01 H new ATOM 0 HD3 ARG A 25 -6.006 7.267 12.017 1.00 45.01 H new ATOM 0 HE ARG A 25 -6.766 9.113 14.133 1.00 31.24 H new ATOM 0 HH11 ARG A 25 -4.110 6.977 13.064 1.00 2.22 H new ATOM 0 HH12 ARG A 25 -2.865 7.916 13.894 1.00 2.22 H new ATOM 0 HH21 ARG A 25 -5.173 10.298 15.182 1.00 11.02 H new ATOM 0 HH22 ARG A 25 -3.477 9.810 15.101 1.00 11.02 H new ATOM 362 N ILE A 26 -11.169 4.653 14.395 1.00 12.51 N ATOM 363 CA ILE A 26 -12.121 4.140 15.365 1.00 32.51 C ATOM 364 C ILE A 26 -11.677 2.748 15.821 1.00 15.10 C ATOM 365 O ILE A 26 -11.460 2.521 17.010 1.00 32.51 O ATOM 366 CB ILE A 26 -13.540 4.176 14.794 1.00 13.23 C ATOM 367 CG1 ILE A 26 -14.013 5.617 14.592 1.00 42.33 C ATOM 368 CG2 ILE A 26 -14.505 3.375 15.671 1.00 63.41 C ATOM 369 CD1 ILE A 26 -14.533 6.213 15.901 1.00 33.14 C ATOM 0 H ILE A 26 -11.550 4.800 13.460 1.00 12.51 H new ATOM 0 HA ILE A 26 -12.142 4.775 16.251 1.00 32.51 H new ATOM 0 HB ILE A 26 -13.525 3.700 13.813 1.00 13.23 H new ATOM 0 HG12 ILE A 26 -13.190 6.224 14.214 1.00 42.33 H new ATOM 0 HG13 ILE A 26 -14.800 5.643 13.839 1.00 42.33 H new ATOM 0 HG21 ILE A 26 -15.506 3.417 15.243 1.00 63.41 H new ATOM 0 HG22 ILE A 26 -14.175 2.337 15.721 1.00 63.41 H new ATOM 0 HG23 ILE A 26 -14.522 3.799 16.675 1.00 63.41 H new ATOM 0 HD11 ILE A 26 -14.863 7.238 15.729 1.00 33.14 H new ATOM 0 HD12 ILE A 26 -15.371 5.618 16.264 1.00 33.14 H new ATOM 0 HD13 ILE A 26 -13.736 6.208 16.645 1.00 33.14 H new ATOM 381 N ALA A 27 -11.556 1.853 14.851 1.00 10.53 N ATOM 382 CA ALA A 27 -11.142 0.490 15.138 1.00 11.51 C ATOM 383 C ALA A 27 -9.905 0.516 16.039 1.00 55.53 C ATOM 384 O ALA A 27 -9.865 -0.163 17.063 1.00 22.21 O ATOM 385 CB ALA A 27 -10.892 -0.254 13.825 1.00 24.12 C ATOM 0 H ALA A 27 -11.737 2.045 13.866 1.00 10.53 H new ATOM 0 HA ALA A 27 -11.927 -0.046 15.672 1.00 11.51 H new ATOM 0 HB1 ALA A 27 -10.581 -1.277 14.040 1.00 24.12 H new ATOM 0 HB2 ALA A 27 -11.809 -0.269 13.235 1.00 24.12 H new ATOM 0 HB3 ALA A 27 -10.108 0.253 13.263 1.00 24.12 H new ATOM 391 N GLU A 28 -8.927 1.308 15.624 1.00 73.00 N ATOM 392 CA GLU A 28 -7.693 1.431 16.380 1.00 2.54 C ATOM 393 C GLU A 28 -7.999 1.669 17.861 1.00 42.45 C ATOM 394 O GLU A 28 -7.614 0.871 18.714 1.00 52.23 O ATOM 395 CB GLU A 28 -6.813 2.549 15.816 1.00 73.21 C ATOM 396 CG GLU A 28 -6.220 2.149 14.464 1.00 42.15 C ATOM 397 CD GLU A 28 -4.738 2.521 14.384 1.00 63.22 C ATOM 398 OE1 GLU A 28 -4.311 3.504 15.007 1.00 23.13 O ATOM 399 OE2 GLU A 28 -4.020 1.746 13.642 1.00 14.24 O ATOM 0 H GLU A 28 -8.965 1.871 14.774 1.00 73.00 H new ATOM 0 HA GLU A 28 -7.140 0.496 16.289 1.00 2.54 H new ATOM 0 HB2 GLU A 28 -7.402 3.459 15.704 1.00 73.21 H new ATOM 0 HB3 GLU A 28 -6.010 2.774 16.518 1.00 73.21 H new ATOM 0 HG2 GLU A 28 -6.338 1.076 14.314 1.00 42.15 H new ATOM 0 HG3 GLU A 28 -6.767 2.645 13.662 1.00 42.15 H new ATOM 407 N ALA A 29 -8.688 2.771 18.120 1.00 61.12 N ATOM 408 CA ALA A 29 -9.050 3.124 19.482 1.00 21.11 C ATOM 409 C ALA A 29 -9.635 1.897 20.184 1.00 72.11 C ATOM 410 O ALA A 29 -9.103 1.443 21.196 1.00 51.41 O ATOM 411 CB ALA A 29 -10.023 4.304 19.462 1.00 15.03 C ATOM 0 H ALA A 29 -9.005 3.431 17.410 1.00 61.12 H new ATOM 0 HA ALA A 29 -8.170 3.437 20.044 1.00 21.11 H new ATOM 0 HB1 ALA A 29 -10.295 4.569 20.484 1.00 15.03 H new ATOM 0 HB2 ALA A 29 -9.549 5.159 18.979 1.00 15.03 H new ATOM 0 HB3 ALA A 29 -10.920 4.027 18.908 1.00 15.03 H new ATOM 417 N MET A 30 -10.723 1.394 19.619 1.00 50.43 N ATOM 418 CA MET A 30 -11.386 0.229 20.178 1.00 75.44 C ATOM 419 C MET A 30 -10.366 -0.793 20.684 1.00 50.13 C ATOM 420 O MET A 30 -10.354 -1.130 21.867 1.00 73.14 O ATOM 421 CB MET A 30 -12.269 -0.418 19.108 1.00 32.13 C ATOM 422 CG MET A 30 -13.394 0.527 18.681 1.00 42.24 C ATOM 423 SD MET A 30 -14.557 -0.339 17.641 1.00 73.34 S ATOM 424 CE MET A 30 -16.078 0.037 18.497 1.00 62.44 C ATOM 0 H MET A 30 -11.162 1.772 18.780 1.00 50.43 H new ATOM 0 HA MET A 30 -11.997 0.552 21.021 1.00 75.44 H new ATOM 0 HB2 MET A 30 -11.662 -0.682 18.242 1.00 32.13 H new ATOM 0 HB3 MET A 30 -12.694 -1.345 19.494 1.00 32.13 H new ATOM 0 HG2 MET A 30 -13.903 0.920 19.561 1.00 42.24 H new ATOM 0 HG3 MET A 30 -12.979 1.380 18.145 1.00 42.24 H new ATOM 0 HE1 MET A 30 -16.914 -0.431 17.977 1.00 62.44 H new ATOM 0 HE2 MET A 30 -16.026 -0.345 19.517 1.00 62.44 H new ATOM 0 HE3 MET A 30 -16.224 1.117 18.521 1.00 62.44 H new ATOM 434 N ALA A 31 -9.534 -1.257 19.763 1.00 52.12 N ATOM 435 CA ALA A 31 -8.512 -2.233 20.101 1.00 74.21 C ATOM 436 C ALA A 31 -7.891 -1.868 21.451 1.00 73.23 C ATOM 437 O ALA A 31 -7.582 -0.704 21.701 1.00 25.52 O ATOM 438 CB ALA A 31 -7.474 -2.295 18.979 1.00 71.01 C ATOM 0 H ALA A 31 -9.547 -0.975 18.783 1.00 52.12 H new ATOM 0 HA ALA A 31 -8.948 -3.228 20.197 1.00 74.21 H new ATOM 0 HB1 ALA A 31 -6.707 -3.027 19.233 1.00 71.01 H new ATOM 0 HB2 ALA A 31 -7.961 -2.587 18.049 1.00 71.01 H new ATOM 0 HB3 ALA A 31 -7.013 -1.315 18.855 1.00 71.01 H new ATOM 444 N LYS A 32 -7.728 -2.884 22.285 1.00 63.52 N ATOM 445 CA LYS A 32 -7.149 -2.685 23.603 1.00 71.33 C ATOM 446 C LYS A 32 -8.095 -1.827 24.446 1.00 63.33 C ATOM 447 O LYS A 32 -7.662 -1.156 25.381 1.00 21.23 O ATOM 448 CB LYS A 32 -5.736 -2.110 23.486 1.00 31.12 C ATOM 449 CG LYS A 32 -4.829 -3.042 22.680 1.00 74.40 C ATOM 450 CD LYS A 32 -4.483 -4.299 23.482 1.00 54.15 C ATOM 451 CE LYS A 32 -2.971 -4.431 23.667 1.00 24.24 C ATOM 452 NZ LYS A 32 -2.371 -5.162 22.529 1.00 25.41 N ATOM 0 H LYS A 32 -7.987 -3.848 22.074 1.00 63.52 H new ATOM 0 HA LYS A 32 -7.038 -3.639 24.119 1.00 71.33 H new ATOM 0 HB2 LYS A 32 -5.776 -1.132 23.007 1.00 31.12 H new ATOM 0 HB3 LYS A 32 -5.317 -1.960 24.481 1.00 31.12 H new ATOM 0 HG2 LYS A 32 -5.325 -3.324 21.751 1.00 74.40 H new ATOM 0 HG3 LYS A 32 -3.914 -2.517 22.406 1.00 74.40 H new ATOM 0 HD2 LYS A 32 -4.970 -4.259 24.456 1.00 54.15 H new ATOM 0 HD3 LYS A 32 -4.869 -5.180 22.969 1.00 54.15 H new ATOM 0 HE2 LYS A 32 -2.521 -3.442 23.749 1.00 24.24 H new ATOM 0 HE3 LYS A 32 -2.757 -4.957 24.598 1.00 24.24 H new ATOM 0 HZ1 LYS A 32 -1.344 -5.243 22.671 1.00 25.41 H new ATOM 0 HZ2 LYS A 32 -2.788 -6.113 22.469 1.00 25.41 H new ATOM 0 HZ3 LYS A 32 -2.559 -4.645 21.646 1.00 25.41 H new ATOM 465 N GLY A 33 -9.368 -1.877 24.084 1.00 33.10 N ATOM 466 CA GLY A 33 -10.379 -1.113 24.795 1.00 2.24 C ATOM 467 C GLY A 33 -10.966 -1.924 25.952 1.00 14.11 C ATOM 468 O GLY A 33 -10.228 -2.502 26.748 1.00 42.40 O ATOM 0 H GLY A 33 -9.723 -2.435 23.307 1.00 33.10 H new ATOM 0 HA2 GLY A 33 -9.941 -0.191 25.178 1.00 2.24 H new ATOM 0 HA3 GLY A 33 -11.174 -0.826 24.107 1.00 2.24 H new TER 472 GLY A 33