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+ 134:sc= -0.625 (180deg=-1.44!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.35! USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0012 K(o=-0.0012,f=-1.5) 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= 0.0144 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+ -175:sc= 0 (180deg=-0.0171) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.398 8.480 3.344 1.00 72.34 N ATOM 2 CA ARG A 1 -5.401 7.040 3.537 1.00 22.43 C ATOM 3 C ARG A 1 -4.020 6.459 3.225 1.00 50.44 C ATOM 4 O ARG A 1 -3.502 5.638 3.980 1.00 53.12 O ATOM 5 CB ARG A 1 -6.444 6.366 2.644 1.00 61.42 C ATOM 6 CG ARG A 1 -6.221 6.726 1.174 1.00 74.15 C ATOM 7 CD ARG A 1 -7.523 6.611 0.378 1.00 71.43 C ATOM 8 NE ARG A 1 -7.515 5.370 -0.430 1.00 5.51 N ATOM 9 CZ ARG A 1 -8.468 5.046 -1.328 1.00 73.34 C ATOM 10 NH1 ARG A 1 -9.517 5.869 -1.542 1.00 60.41 N ATOM 11 NH2 ARG A 1 -8.360 3.911 -1.995 1.00 12.52 N ATOM 0 H1 ARG A 1 -6.243 8.760 2.806 1.00 72.34 H new ATOM 0 H2 ARG A 1 -5.404 8.954 4.270 1.00 72.34 H new ATOM 0 H3 ARG A 1 -4.545 8.758 2.818 1.00 72.34 H new ATOM 0 HA ARG A 1 -5.653 6.846 4.580 1.00 22.43 H new ATOM 0 HB2 ARG A 1 -6.391 5.285 2.769 1.00 61.42 H new ATOM 0 HB3 ARG A 1 -7.444 6.674 2.950 1.00 61.42 H new ATOM 0 HG2 ARG A 1 -5.833 7.742 1.099 1.00 74.15 H new ATOM 0 HG3 ARG A 1 -5.468 6.065 0.744 1.00 74.15 H new ATOM 0 HD2 ARG A 1 -8.375 6.607 1.058 1.00 71.43 H new ATOM 0 HD3 ARG A 1 -7.639 7.478 -0.273 1.00 71.43 H new ATOM 0 HE ARG A 1 -6.740 4.719 -0.299 1.00 5.51 H new ATOM 0 HH11 ARG A 1 -9.593 6.744 -1.023 1.00 60.41 H new ATOM 0 HH12 ARG A 1 -10.233 5.616 -2.223 1.00 60.41 H new ATOM 0 HH21 ARG A 1 -7.565 3.295 -1.827 1.00 12.52 H new ATOM 0 HH22 ARG A 1 -9.072 3.651 -2.678 1.00 12.52 H new ATOM 24 N GLY A 2 -3.463 6.909 2.110 1.00 41.41 N ATOM 25 CA GLY A 2 -2.152 6.445 1.688 1.00 12.20 C ATOM 26 C GLY A 2 -1.234 7.623 1.355 1.00 13.20 C ATOM 27 O GLY A 2 -1.073 8.537 2.163 1.00 62.32 O ATOM 0 H GLY A 2 -3.896 7.590 1.486 1.00 41.41 H new ATOM 0 HA2 GLY A 2 -1.704 5.842 2.478 1.00 12.20 H new ATOM 0 HA3 GLY A 2 -2.254 5.801 0.815 1.00 12.20 H new ATOM 31 N LYS A 3 -0.657 7.564 0.164 1.00 60.10 N ATOM 32 CA LYS A 3 0.240 8.614 -0.286 1.00 5.42 C ATOM 33 C LYS A 3 -0.515 9.944 -0.321 1.00 11.42 C ATOM 34 O LYS A 3 -1.662 10.023 0.117 1.00 22.42 O ATOM 35 CB LYS A 3 0.881 8.236 -1.623 1.00 22.34 C ATOM 36 CG LYS A 3 -0.174 8.127 -2.725 1.00 71.50 C ATOM 37 CD LYS A 3 -0.640 6.679 -2.896 1.00 53.43 C ATOM 38 CE LYS A 3 -0.695 6.292 -4.376 1.00 3.44 C ATOM 39 NZ LYS A 3 -1.233 4.923 -4.534 1.00 33.15 N ATOM 0 H LYS A 3 -0.793 6.805 -0.503 1.00 60.10 H new ATOM 0 HA LYS A 3 1.066 8.734 0.415 1.00 5.42 H new ATOM 0 HB2 LYS A 3 1.624 8.984 -1.899 1.00 22.34 H new ATOM 0 HB3 LYS A 3 1.407 7.287 -1.523 1.00 22.34 H new ATOM 0 HG2 LYS A 3 -1.027 8.761 -2.481 1.00 71.50 H new ATOM 0 HG3 LYS A 3 0.238 8.494 -3.665 1.00 71.50 H new ATOM 0 HD2 LYS A 3 0.038 6.010 -2.366 1.00 53.43 H new ATOM 0 HD3 LYS A 3 -1.625 6.555 -2.447 1.00 53.43 H new ATOM 0 HE2 LYS A 3 -1.320 7.000 -4.920 1.00 3.44 H new ATOM 0 HE3 LYS A 3 0.303 6.349 -4.810 1.00 3.44 H new ATOM 0 HZ1 LYS A 3 -1.264 4.676 -5.544 1.00 33.15 H new ATOM 0 HZ2 LYS A 3 -0.621 4.249 -4.031 1.00 33.15 H new ATOM 0 HZ3 LYS A 3 -2.194 4.880 -4.138 1.00 33.15 H new ATOM 52 N TRP A 4 0.158 10.957 -0.846 1.00 44.31 N ATOM 53 CA TRP A 4 -0.435 12.280 -0.944 1.00 31.00 C ATOM 54 C TRP A 4 0.245 13.019 -2.098 1.00 51.03 C ATOM 55 O TRP A 4 1.065 12.443 -2.812 1.00 32.13 O ATOM 56 CB TRP A 4 -0.332 13.027 0.387 1.00 32.12 C ATOM 57 CG TRP A 4 0.988 12.801 1.127 1.00 33.23 C ATOM 58 CD1 TRP A 4 1.293 11.820 1.988 1.00 45.21 C ATOM 59 CD2 TRP A 4 2.175 13.616 1.036 1.00 0.25 C ATOM 60 NE1 TRP A 4 2.586 11.943 2.457 1.00 53.43 N ATOM 61 CE2 TRP A 4 3.139 13.070 1.859 1.00 13.25 C ATOM 62 CE3 TRP A 4 2.426 14.777 0.284 1.00 64.45 C ATOM 63 CZ2 TRP A 4 4.419 13.617 2.008 1.00 30.14 C ATOM 64 CZ3 TRP A 4 3.711 15.311 0.444 1.00 74.25 C ATOM 65 CH2 TRP A 4 4.692 14.773 1.268 1.00 10.31 C ATOM 0 H TRP A 4 1.109 10.888 -1.208 1.00 44.31 H new ATOM 0 HA TRP A 4 -1.502 12.209 -1.156 1.00 31.00 H new ATOM 0 HB2 TRP A 4 -0.456 14.094 0.203 1.00 32.12 H new ATOM 0 HB3 TRP A 4 -1.155 12.717 1.031 1.00 32.12 H new ATOM 0 HD1 TRP A 4 0.613 11.033 2.278 1.00 45.21 H new ATOM 0 HE1 TRP A 4 3.050 11.322 3.120 1.00 53.43 H new ATOM 0 HE3 TRP A 4 1.687 15.222 -0.366 1.00 64.45 H new ATOM 0 HZ2 TRP A 4 5.156 13.171 2.659 1.00 30.14 H new ATOM 0 HZ3 TRP A 4 3.957 16.204 -0.112 1.00 74.25 H new ATOM 0 HH2 TRP A 4 5.661 15.245 1.337 1.00 10.31 H new ATOM 76 N THR A 5 -0.121 14.284 -2.246 1.00 62.21 N ATOM 77 CA THR A 5 0.444 15.108 -3.302 1.00 33.35 C ATOM 78 C THR A 5 0.462 16.578 -2.878 1.00 62.22 C ATOM 79 O THR A 5 -0.576 17.237 -2.865 1.00 33.21 O ATOM 80 CB THR A 5 -0.358 14.853 -4.580 1.00 0.44 C ATOM 81 OG1 THR A 5 -0.450 13.433 -4.655 1.00 45.42 O ATOM 82 CG2 THR A 5 0.413 15.245 -5.842 1.00 31.20 C ATOM 0 H THR A 5 -0.802 14.758 -1.653 1.00 62.21 H new ATOM 0 HA THR A 5 1.484 14.846 -3.496 1.00 33.35 H new ATOM 0 HB THR A 5 -1.294 15.410 -4.539 1.00 0.44 H new ATOM 0 HG1 THR A 5 -0.957 13.180 -5.455 1.00 45.42 H new ATOM 0 HG21 THR A 5 -0.200 15.044 -6.720 1.00 31.20 H new ATOM 0 HG22 THR A 5 0.656 16.307 -5.805 1.00 31.20 H new ATOM 0 HG23 THR A 5 1.333 14.664 -5.901 1.00 31.20 H new ATOM 90 N TYR A 6 1.654 17.049 -2.543 1.00 23.22 N ATOM 91 CA TYR A 6 1.822 18.429 -2.120 1.00 72.11 C ATOM 92 C TYR A 6 2.316 19.300 -3.277 1.00 12.44 C ATOM 93 O TYR A 6 1.623 20.222 -3.704 1.00 15.21 O ATOM 94 CB TYR A 6 2.887 18.407 -1.022 1.00 43.23 C ATOM 95 CG TYR A 6 3.025 19.728 -0.263 1.00 45.42 C ATOM 96 CD1 TYR A 6 1.976 20.199 0.500 1.00 22.32 C ATOM 97 CD2 TYR A 6 4.199 20.450 -0.342 1.00 23.12 C ATOM 98 CE1 TYR A 6 2.106 21.442 1.215 1.00 42.13 C ATOM 99 CE2 TYR A 6 4.329 21.693 0.373 1.00 43.33 C ATOM 100 CZ TYR A 6 3.276 22.128 1.116 1.00 44.13 C ATOM 101 OH TYR A 6 3.399 23.302 1.791 1.00 42.45 O ATOM 0 H TYR A 6 2.513 16.499 -2.556 1.00 23.22 H new ATOM 0 HA TYR A 6 0.875 18.843 -1.774 1.00 72.11 H new ATOM 0 HB2 TYR A 6 2.646 17.615 -0.312 1.00 43.23 H new ATOM 0 HB3 TYR A 6 3.849 18.154 -1.468 1.00 43.23 H new ATOM 0 HD1 TYR A 6 1.057 19.635 0.561 1.00 22.32 H new ATOM 0 HD2 TYR A 6 5.020 20.083 -0.940 1.00 23.12 H new ATOM 0 HE1 TYR A 6 1.293 21.821 1.816 1.00 42.13 H new ATOM 0 HE2 TYR A 6 5.242 22.267 0.321 1.00 43.33 H new ATOM 0 HH TYR A 6 4.288 23.681 1.629 1.00 42.45 H new ATOM 111 N ASN A 7 3.510 18.978 -3.750 1.00 63.23 N ATOM 112 CA ASN A 7 4.105 19.720 -4.849 1.00 21.21 C ATOM 113 C ASN A 7 4.178 18.821 -6.085 1.00 43.10 C ATOM 114 O ASN A 7 5.218 18.739 -6.737 1.00 3.42 O ATOM 115 CB ASN A 7 5.527 20.168 -4.505 1.00 60.41 C ATOM 116 CG ASN A 7 5.515 21.492 -3.739 1.00 73.01 C ATOM 117 OD1 ASN A 7 4.534 21.873 -3.122 1.00 75.11 O ATOM 118 ND2 ASN A 7 6.656 22.170 -3.813 1.00 4.13 N ATOM 0 H ASN A 7 4.082 18.213 -3.393 1.00 63.23 H new ATOM 0 HA ASN A 7 3.486 20.597 -5.038 1.00 21.21 H new ATOM 0 HB2 ASN A 7 6.018 19.402 -3.906 1.00 60.41 H new ATOM 0 HB3 ASN A 7 6.109 20.279 -5.420 1.00 60.41 H new ATOM 0 HD21 ASN A 7 6.748 23.067 -3.336 1.00 4.13 H new ATOM 0 HD22 ASN A 7 7.439 21.794 -4.347 1.00 4.13 H new ATOM 125 N GLY A 8 3.061 18.169 -6.370 1.00 53.34 N ATOM 126 CA GLY A 8 2.985 17.280 -7.517 1.00 21.43 C ATOM 127 C GLY A 8 3.981 16.126 -7.382 1.00 31.20 C ATOM 128 O GLY A 8 4.515 15.642 -8.379 1.00 54.11 O ATOM 0 H GLY A 8 2.201 18.238 -5.826 1.00 53.34 H new ATOM 0 HA2 GLY A 8 1.974 16.884 -7.608 1.00 21.43 H new ATOM 0 HA3 GLY A 8 3.192 17.839 -8.430 1.00 21.43 H new ATOM 132 N ILE A 9 4.201 15.718 -6.141 1.00 11.23 N ATOM 133 CA ILE A 9 5.123 14.630 -5.863 1.00 1.34 C ATOM 134 C ILE A 9 4.435 13.601 -4.964 1.00 75.35 C ATOM 135 O ILE A 9 3.918 13.945 -3.903 1.00 32.14 O ATOM 136 CB ILE A 9 6.432 15.172 -5.285 1.00 44.14 C ATOM 137 CG1 ILE A 9 7.071 14.160 -4.332 1.00 3.42 C ATOM 138 CG2 ILE A 9 6.216 16.532 -4.618 1.00 21.32 C ATOM 139 CD1 ILE A 9 7.327 12.827 -5.038 1.00 12.24 C ATOM 0 H ILE A 9 3.756 16.121 -5.316 1.00 11.23 H new ATOM 0 HA ILE A 9 5.396 14.117 -6.785 1.00 1.34 H new ATOM 0 HB ILE A 9 7.131 15.325 -6.107 1.00 44.14 H new ATOM 0 HG12 ILE A 9 8.010 14.559 -3.949 1.00 3.42 H new ATOM 0 HG13 ILE A 9 6.418 14.001 -3.474 1.00 3.42 H new ATOM 0 HG21 ILE A 9 7.162 16.894 -4.216 1.00 21.32 H new ATOM 0 HG22 ILE A 9 5.839 17.242 -5.354 1.00 21.32 H new ATOM 0 HG23 ILE A 9 5.493 16.430 -3.809 1.00 21.32 H new ATOM 0 HD11 ILE A 9 7.782 12.126 -4.338 1.00 12.24 H new ATOM 0 HD12 ILE A 9 6.383 12.419 -5.398 1.00 12.24 H new ATOM 0 HD13 ILE A 9 7.999 12.985 -5.881 1.00 12.24 H new ATOM 151 N THR A 10 4.450 12.358 -5.424 1.00 33.04 N ATOM 152 CA THR A 10 3.833 11.276 -4.675 1.00 21.01 C ATOM 153 C THR A 10 4.790 10.759 -3.599 1.00 62.33 C ATOM 154 O THR A 10 5.866 10.252 -3.913 1.00 22.34 O ATOM 155 CB THR A 10 3.399 10.199 -5.671 1.00 63.12 C ATOM 156 OG1 THR A 10 2.078 10.581 -6.042 1.00 53.33 O ATOM 157 CG2 THR A 10 3.220 8.830 -5.012 1.00 71.23 C ATOM 0 H THR A 10 4.879 12.076 -6.305 1.00 33.04 H new ATOM 0 HA THR A 10 2.948 11.620 -4.140 1.00 21.01 H new ATOM 0 HB THR A 10 4.138 10.124 -6.469 1.00 63.12 H new ATOM 0 HG1 THR A 10 1.720 9.937 -6.688 1.00 53.33 H new ATOM 0 HG21 THR A 10 2.912 8.102 -5.763 1.00 71.23 H new ATOM 0 HG22 THR A 10 4.164 8.514 -4.567 1.00 71.23 H new ATOM 0 HG23 THR A 10 2.457 8.897 -4.236 1.00 71.23 H new ATOM 165 N TYR A 11 4.364 10.905 -2.353 1.00 72.44 N ATOM 166 CA TYR A 11 5.170 10.458 -1.230 1.00 14.44 C ATOM 167 C TYR A 11 4.730 9.071 -0.756 1.00 43.34 C ATOM 168 O TYR A 11 3.590 8.668 -0.979 1.00 72.11 O ATOM 169 CB TYR A 11 4.924 11.469 -0.107 1.00 73.41 C ATOM 170 CG TYR A 11 5.754 12.748 -0.228 1.00 70.15 C ATOM 171 CD1 TYR A 11 5.455 13.674 -1.207 1.00 45.11 C ATOM 172 CD2 TYR A 11 6.802 12.976 0.641 1.00 74.22 C ATOM 173 CE1 TYR A 11 6.237 14.878 -1.321 1.00 51.23 C ATOM 174 CE2 TYR A 11 7.583 14.180 0.527 1.00 60.14 C ATOM 175 CZ TYR A 11 7.262 15.072 -0.449 1.00 22.32 C ATOM 176 OH TYR A 11 8.000 16.209 -0.557 1.00 22.13 O ATOM 0 H TYR A 11 3.471 11.326 -2.097 1.00 72.44 H new ATOM 0 HA TYR A 11 6.221 10.393 -1.513 1.00 14.44 H new ATOM 0 HB2 TYR A 11 3.867 11.734 -0.096 1.00 73.41 H new ATOM 0 HB3 TYR A 11 5.144 10.995 0.849 1.00 73.41 H new ATOM 0 HD1 TYR A 11 4.635 13.496 -1.887 1.00 45.11 H new ATOM 0 HD2 TYR A 11 7.036 12.251 1.407 1.00 74.22 H new ATOM 0 HE1 TYR A 11 6.014 15.611 -2.082 1.00 51.23 H new ATOM 0 HE2 TYR A 11 8.405 14.371 1.201 1.00 60.14 H new ATOM 0 HH TYR A 11 8.697 16.213 0.132 1.00 22.13 H new ATOM 186 N GLU A 12 5.659 8.379 -0.112 1.00 54.52 N ATOM 187 CA GLU A 12 5.381 7.046 0.394 1.00 5.03 C ATOM 188 C GLU A 12 4.581 7.128 1.696 1.00 43.22 C ATOM 189 O GLU A 12 3.471 6.606 1.780 1.00 51.01 O ATOM 190 CB GLU A 12 6.676 6.256 0.596 1.00 41.04 C ATOM 191 CG GLU A 12 6.951 5.340 -0.598 1.00 75.54 C ATOM 192 CD GLU A 12 7.269 3.916 -0.135 1.00 53.34 C ATOM 193 OE1 GLU A 12 7.828 3.730 0.956 1.00 74.34 O ATOM 194 OE2 GLU A 12 6.913 2.985 -0.953 1.00 72.55 O ATOM 0 H GLU A 12 6.604 8.716 0.071 1.00 54.52 H new ATOM 0 HA GLU A 12 4.781 6.516 -0.345 1.00 5.03 H new ATOM 0 HB2 GLU A 12 7.510 6.945 0.730 1.00 41.04 H new ATOM 0 HB3 GLU A 12 6.605 5.661 1.507 1.00 41.04 H new ATOM 0 HG2 GLU A 12 6.084 5.326 -1.258 1.00 75.54 H new ATOM 0 HG3 GLU A 12 7.786 5.733 -1.178 1.00 75.54 H new ATOM 202 N GLY A 13 5.177 7.788 2.678 1.00 32.05 N ATOM 203 CA GLY A 13 4.533 7.945 3.972 1.00 43.32 C ATOM 204 C GLY A 13 5.565 7.946 5.101 1.00 25.33 C ATOM 205 O GLY A 13 6.591 7.273 5.010 1.00 31.52 O ATOM 0 H GLY A 13 6.098 8.220 2.604 1.00 32.05 H new ATOM 0 HA2 GLY A 13 3.968 8.877 3.990 1.00 43.32 H new ATOM 0 HA3 GLY A 13 3.819 7.136 4.128 1.00 43.32 H new ATOM 209 N GLY A 14 5.259 8.709 6.140 1.00 75.21 N ATOM 210 CA GLY A 14 6.147 8.806 7.286 1.00 72.22 C ATOM 211 C GLY A 14 5.902 7.658 8.268 1.00 40.31 C ATOM 212 O GLY A 14 5.268 7.848 9.304 1.00 14.34 O ATOM 0 H GLY A 14 4.408 9.266 6.212 1.00 75.21 H new ATOM 0 HA2 GLY A 14 7.184 8.787 6.950 1.00 72.22 H new ATOM 0 HA3 GLY A 14 5.993 9.760 7.790 1.00 72.22 H new ATOM 216 N GLY A 15 6.418 6.493 7.907 1.00 62.30 N ATOM 217 CA GLY A 15 6.264 5.315 8.743 1.00 33.44 C ATOM 218 C GLY A 15 5.225 4.357 8.155 1.00 3.04 C ATOM 219 O GLY A 15 5.318 3.974 6.990 1.00 1.41 O ATOM 0 H GLY A 15 6.943 6.339 7.046 1.00 62.30 H new ATOM 0 HA2 GLY A 15 7.222 4.804 8.838 1.00 33.44 H new ATOM 0 HA3 GLY A 15 5.961 5.614 9.747 1.00 33.44 H new ATOM 223 N GLY A 16 4.260 3.997 8.989 1.00 41.43 N ATOM 224 CA GLY A 16 3.205 3.092 8.566 1.00 23.20 C ATOM 225 C GLY A 16 1.827 3.725 8.765 1.00 73.11 C ATOM 226 O GLY A 16 1.577 4.836 8.301 1.00 43.44 O ATOM 0 H GLY A 16 4.187 4.316 9.955 1.00 41.43 H new ATOM 0 HA2 GLY A 16 3.342 2.833 7.516 1.00 23.20 H new ATOM 0 HA3 GLY A 16 3.268 2.164 9.134 1.00 23.20 H new ATOM 230 N SER A 17 0.967 2.990 9.455 1.00 4.15 N ATOM 231 CA SER A 17 -0.380 3.466 9.721 1.00 24.24 C ATOM 232 C SER A 17 -0.329 4.711 10.609 1.00 31.00 C ATOM 233 O SER A 17 -0.640 4.644 11.797 1.00 32.22 O ATOM 234 CB SER A 17 -1.228 2.377 10.382 1.00 42.21 C ATOM 235 OG SER A 17 -0.484 1.629 11.340 1.00 72.10 O ATOM 0 H SER A 17 1.177 2.068 9.838 1.00 4.15 H new ATOM 0 HA SER A 17 -0.846 3.725 8.770 1.00 24.24 H new ATOM 0 HB2 SER A 17 -2.090 2.834 10.869 1.00 42.21 H new ATOM 0 HB3 SER A 17 -1.614 1.704 9.617 1.00 42.21 H new ATOM 0 HG SER A 17 -1.061 0.945 11.741 1.00 72.10 H new ATOM 241 N ALA A 18 0.065 5.818 9.998 1.00 3.40 N ATOM 242 CA ALA A 18 0.161 7.077 10.718 1.00 54.01 C ATOM 243 C ALA A 18 -1.185 7.385 11.379 1.00 64.33 C ATOM 244 O ALA A 18 -1.236 7.733 12.557 1.00 31.44 O ATOM 245 CB ALA A 18 0.605 8.182 9.758 1.00 51.23 C ATOM 0 H ALA A 18 0.322 5.870 9.012 1.00 3.40 H new ATOM 0 HA ALA A 18 0.909 7.011 11.508 1.00 54.01 H new ATOM 0 HB1 ALA A 18 0.677 9.126 10.298 1.00 51.23 H new ATOM 0 HB2 ALA A 18 1.578 7.929 9.338 1.00 51.23 H new ATOM 0 HB3 ALA A 18 -0.124 8.279 8.953 1.00 51.23 H new ATOM 251 N ALA A 19 -2.240 7.245 10.591 1.00 54.54 N ATOM 252 CA ALA A 19 -3.582 7.504 11.084 1.00 13.24 C ATOM 253 C ALA A 19 -4.422 6.231 10.958 1.00 2.41 C ATOM 254 O ALA A 19 -5.578 6.202 11.376 1.00 12.21 O ATOM 255 CB ALA A 19 -4.190 8.682 10.319 1.00 22.33 C ATOM 0 H ALA A 19 -2.193 6.955 9.614 1.00 54.54 H new ATOM 0 HA ALA A 19 -3.556 7.779 12.138 1.00 13.24 H new ATOM 0 HB1 ALA A 19 -5.197 8.876 10.689 1.00 22.33 H new ATOM 0 HB2 ALA A 19 -3.573 9.568 10.465 1.00 22.33 H new ATOM 0 HB3 ALA A 19 -4.234 8.442 9.257 1.00 22.33 H new ATOM 261 N GLU A 20 -3.807 5.210 10.380 1.00 41.21 N ATOM 262 CA GLU A 20 -4.483 3.938 10.193 1.00 31.33 C ATOM 263 C GLU A 20 -4.616 3.206 11.530 1.00 1.04 C ATOM 264 O GLU A 20 -5.509 2.378 11.703 1.00 14.52 O ATOM 265 CB GLU A 20 -3.750 3.073 9.166 1.00 75.14 C ATOM 266 CG GLU A 20 -4.520 3.022 7.844 1.00 22.40 C ATOM 267 CD GLU A 20 -5.102 1.628 7.603 1.00 74.44 C ATOM 268 OE1 GLU A 20 -5.958 1.171 8.375 1.00 31.02 O ATOM 269 OE2 GLU A 20 -4.636 1.014 6.568 1.00 34.53 O ATOM 0 H GLU A 20 -2.848 5.238 10.035 1.00 41.21 H new ATOM 0 HA GLU A 20 -5.483 4.134 9.807 1.00 31.33 H new ATOM 0 HB2 GLU A 20 -2.751 3.474 8.994 1.00 75.14 H new ATOM 0 HB3 GLU A 20 -3.625 2.064 9.558 1.00 75.14 H new ATOM 0 HG2 GLU A 20 -5.324 3.758 7.858 1.00 22.40 H new ATOM 0 HG3 GLU A 20 -3.857 3.290 7.022 1.00 22.40 H new ATOM 277 N ALA A 21 -3.714 3.538 12.442 1.00 23.42 N ATOM 278 CA ALA A 21 -3.719 2.922 13.759 1.00 42.44 C ATOM 279 C ALA A 21 -5.125 3.015 14.355 1.00 41.24 C ATOM 280 O ALA A 21 -5.838 2.016 14.431 1.00 60.14 O ATOM 281 CB ALA A 21 -2.666 3.596 14.641 1.00 22.41 C ATOM 0 H ALA A 21 -2.975 4.225 12.295 1.00 23.42 H new ATOM 0 HA ALA A 21 -3.459 1.866 13.690 1.00 42.44 H new ATOM 0 HB1 ALA A 21 -2.669 3.135 15.629 1.00 22.41 H new ATOM 0 HB2 ALA A 21 -1.682 3.477 14.188 1.00 22.41 H new ATOM 0 HB3 ALA A 21 -2.896 4.657 14.736 1.00 22.41 H new ATOM 287 N TYR A 22 -5.482 4.224 14.762 1.00 5.42 N ATOM 288 CA TYR A 22 -6.790 4.461 15.349 1.00 24.22 C ATOM 289 C TYR A 22 -7.905 4.019 14.399 1.00 23.24 C ATOM 290 O TYR A 22 -8.872 3.389 14.823 1.00 34.31 O ATOM 291 CB TYR A 22 -6.888 5.972 15.564 1.00 13.32 C ATOM 292 CG TYR A 22 -7.568 6.721 14.416 1.00 44.11 C ATOM 293 CD1 TYR A 22 -8.938 6.888 14.416 1.00 64.34 C ATOM 294 CD2 TYR A 22 -6.810 7.230 13.380 1.00 34.02 C ATOM 295 CE1 TYR A 22 -9.577 7.592 13.335 1.00 40.42 C ATOM 296 CE2 TYR A 22 -7.450 7.935 12.299 1.00 22.34 C ATOM 297 CZ TYR A 22 -8.802 8.081 12.330 1.00 5.11 C ATOM 298 OH TYR A 22 -9.405 8.747 11.309 1.00 34.33 O ATOM 0 H TYR A 22 -4.888 5.051 14.697 1.00 5.42 H new ATOM 0 HA TYR A 22 -6.903 3.899 16.276 1.00 24.22 H new ATOM 0 HB2 TYR A 22 -7.439 6.163 16.485 1.00 13.32 H new ATOM 0 HB3 TYR A 22 -5.885 6.375 15.703 1.00 13.32 H new ATOM 0 HD1 TYR A 22 -9.531 6.491 15.227 1.00 64.34 H new ATOM 0 HD2 TYR A 22 -5.738 7.100 13.380 1.00 34.02 H new ATOM 0 HE1 TYR A 22 -10.648 7.729 13.322 1.00 40.42 H new ATOM 0 HE2 TYR A 22 -6.870 8.338 11.482 1.00 22.34 H new ATOM 0 HH TYR A 22 -8.728 9.040 10.664 1.00 34.33 H new ATOM 308 N ALA A 23 -7.732 4.367 13.133 1.00 60.43 N ATOM 309 CA ALA A 23 -8.712 4.014 12.119 1.00 23.33 C ATOM 310 C ALA A 23 -9.229 2.599 12.387 1.00 64.32 C ATOM 311 O ALA A 23 -10.369 2.278 12.056 1.00 31.22 O ATOM 312 CB ALA A 23 -8.083 4.152 10.731 1.00 13.23 C ATOM 0 H ALA A 23 -6.928 4.890 12.786 1.00 60.43 H new ATOM 0 HA ALA A 23 -9.566 4.690 12.158 1.00 23.33 H new ATOM 0 HB1 ALA A 23 -8.818 3.887 9.971 1.00 13.23 H new ATOM 0 HB2 ALA A 23 -7.759 5.181 10.579 1.00 13.23 H new ATOM 0 HB3 ALA A 23 -7.224 3.486 10.653 1.00 13.23 H new ATOM 318 N LYS A 24 -8.365 1.790 12.983 1.00 45.31 N ATOM 319 CA LYS A 24 -8.719 0.417 13.299 1.00 54.15 C ATOM 320 C LYS A 24 -9.654 0.402 14.510 1.00 52.04 C ATOM 321 O LYS A 24 -10.741 -0.172 14.452 1.00 3.25 O ATOM 322 CB LYS A 24 -7.461 -0.433 13.483 1.00 44.23 C ATOM 323 CG LYS A 24 -7.618 -1.799 12.812 1.00 54.11 C ATOM 324 CD LYS A 24 -6.906 -2.889 13.615 1.00 75.52 C ATOM 325 CE LYS A 24 -5.389 -2.799 13.438 1.00 55.41 C ATOM 326 NZ LYS A 24 -4.748 -4.082 13.801 1.00 5.33 N ATOM 0 H LYS A 24 -7.420 2.060 13.255 1.00 45.31 H new ATOM 0 HA LYS A 24 -9.263 -0.036 12.470 1.00 54.15 H new ATOM 0 HB2 LYS A 24 -6.602 0.087 13.060 1.00 44.23 H new ATOM 0 HB3 LYS A 24 -7.261 -0.567 14.546 1.00 44.23 H new ATOM 0 HG2 LYS A 24 -8.676 -2.043 12.719 1.00 54.11 H new ATOM 0 HG3 LYS A 24 -7.210 -1.761 11.802 1.00 54.11 H new ATOM 0 HD2 LYS A 24 -7.159 -2.791 14.671 1.00 75.52 H new ATOM 0 HD3 LYS A 24 -7.256 -3.870 13.293 1.00 75.52 H new ATOM 0 HE2 LYS A 24 -5.152 -2.547 12.404 1.00 55.41 H new ATOM 0 HE3 LYS A 24 -4.991 -1.998 14.061 1.00 55.41 H new ATOM 0 HZ1 LYS A 24 -3.719 -4.004 13.675 1.00 5.33 H new ATOM 0 HZ2 LYS A 24 -4.959 -4.307 14.794 1.00 5.33 H new ATOM 0 HZ3 LYS A 24 -5.115 -4.839 13.189 1.00 5.33 H new ATOM 339 N ARG A 25 -9.198 1.040 15.577 1.00 25.44 N ATOM 340 CA ARG A 25 -9.979 1.107 16.800 1.00 34.23 C ATOM 341 C ARG A 25 -11.339 1.754 16.527 1.00 65.04 C ATOM 342 O ARG A 25 -12.295 1.534 17.268 1.00 73.04 O ATOM 343 CB ARG A 25 -9.248 1.909 17.878 1.00 10.23 C ATOM 344 CG ARG A 25 -9.375 3.412 17.623 1.00 2.54 C ATOM 345 CD ARG A 25 -10.127 4.101 18.764 1.00 31.54 C ATOM 346 NE ARG A 25 -11.568 4.187 18.440 1.00 15.42 N ATOM 347 CZ ARG A 25 -12.467 4.884 19.168 1.00 52.33 C ATOM 348 NH1 ARG A 25 -12.079 5.562 20.269 1.00 54.00 N ATOM 349 NH2 ARG A 25 -13.731 4.893 18.786 1.00 2.00 N ATOM 0 H ARG A 25 -8.297 1.516 15.620 1.00 25.44 H new ATOM 0 HA ARG A 25 -10.123 0.087 17.157 1.00 34.23 H new ATOM 0 HB2 ARG A 25 -9.659 1.667 18.858 1.00 10.23 H new ATOM 0 HB3 ARG A 25 -8.195 1.627 17.895 1.00 10.23 H new ATOM 0 HG2 ARG A 25 -8.383 3.852 17.519 1.00 2.54 H new ATOM 0 HG3 ARG A 25 -9.899 3.582 16.683 1.00 2.54 H new ATOM 0 HD2 ARG A 25 -9.987 3.545 19.691 1.00 31.54 H new ATOM 0 HD3 ARG A 25 -9.722 5.100 18.927 1.00 31.54 H new ATOM 0 HE ARG A 25 -11.903 3.689 17.615 1.00 15.42 H new ATOM 0 HH11 ARG A 25 -11.100 5.550 20.557 1.00 54.00 H new ATOM 0 HH12 ARG A 25 -12.764 6.086 20.813 1.00 54.00 H new ATOM 0 HH21 ARG A 25 -14.016 4.379 17.952 1.00 2.00 H new ATOM 0 HH22 ARG A 25 -14.423 5.414 19.325 1.00 2.00 H new ATOM 362 N ILE A 26 -11.380 2.539 15.460 1.00 12.23 N ATOM 363 CA ILE A 26 -12.606 3.220 15.080 1.00 72.15 C ATOM 364 C ILE A 26 -13.708 2.184 14.846 1.00 1.20 C ATOM 365 O ILE A 26 -14.759 2.237 15.483 1.00 71.34 O ATOM 366 CB ILE A 26 -12.360 4.137 13.880 1.00 64.43 C ATOM 367 CG1 ILE A 26 -11.388 5.262 14.240 1.00 24.11 C ATOM 368 CG2 ILE A 26 -13.678 4.675 13.321 1.00 13.21 C ATOM 369 CD1 ILE A 26 -12.030 6.250 15.215 1.00 13.41 C ATOM 0 H ILE A 26 -10.584 2.718 14.847 1.00 12.23 H new ATOM 0 HA ILE A 26 -12.945 3.871 15.885 1.00 72.15 H new ATOM 0 HB ILE A 26 -11.893 3.548 13.091 1.00 64.43 H new ATOM 0 HG12 ILE A 26 -10.487 4.840 14.685 1.00 24.11 H new ATOM 0 HG13 ILE A 26 -11.081 5.786 13.335 1.00 24.11 H new ATOM 0 HG21 ILE A 26 -13.474 5.324 12.469 1.00 13.21 H new ATOM 0 HG22 ILE A 26 -14.304 3.842 13.001 1.00 13.21 H new ATOM 0 HG23 ILE A 26 -14.196 5.243 14.094 1.00 13.21 H new ATOM 0 HD11 ILE A 26 -11.318 7.040 15.455 1.00 13.41 H new ATOM 0 HD12 ILE A 26 -12.917 6.688 14.758 1.00 13.41 H new ATOM 0 HD13 ILE A 26 -12.313 5.727 16.129 1.00 13.41 H new ATOM 381 N ALA A 27 -13.429 1.267 13.931 1.00 34.05 N ATOM 382 CA ALA A 27 -14.384 0.221 13.606 1.00 22.30 C ATOM 383 C ALA A 27 -14.774 -0.524 14.885 1.00 42.53 C ATOM 384 O ALA A 27 -15.957 -0.650 15.197 1.00 23.40 O ATOM 385 CB ALA A 27 -13.782 -0.709 12.551 1.00 61.23 C ATOM 0 H ALA A 27 -12.556 1.227 13.405 1.00 34.05 H new ATOM 0 HA ALA A 27 -15.293 0.649 13.184 1.00 22.30 H new ATOM 0 HB1 ALA A 27 -14.498 -1.494 12.307 1.00 61.23 H new ATOM 0 HB2 ALA A 27 -13.549 -0.138 11.652 1.00 61.23 H new ATOM 0 HB3 ALA A 27 -12.869 -1.159 12.941 1.00 61.23 H new ATOM 391 N GLU A 28 -13.757 -0.996 15.590 1.00 64.22 N ATOM 392 CA GLU A 28 -13.978 -1.724 16.827 1.00 32.55 C ATOM 393 C GLU A 28 -15.000 -0.991 17.699 1.00 25.13 C ATOM 394 O GLU A 28 -16.052 -1.539 18.023 1.00 20.41 O ATOM 395 CB GLU A 28 -12.664 -1.936 17.582 1.00 12.42 C ATOM 396 CG GLU A 28 -11.769 -2.940 16.854 1.00 20.31 C ATOM 397 CD GLU A 28 -11.128 -3.919 17.840 1.00 12.14 C ATOM 398 OE1 GLU A 28 -11.665 -4.134 18.937 1.00 3.14 O ATOM 399 OE2 GLU A 28 -10.034 -4.466 17.432 1.00 22.20 O ATOM 0 H GLU A 28 -12.777 -0.888 15.328 1.00 64.22 H new ATOM 0 HA GLU A 28 -14.379 -2.707 16.580 1.00 32.55 H new ATOM 0 HB2 GLU A 28 -12.142 -0.985 17.684 1.00 12.42 H new ATOM 0 HB3 GLU A 28 -12.873 -2.294 18.590 1.00 12.42 H new ATOM 0 HG2 GLU A 28 -12.357 -3.491 16.119 1.00 20.31 H new ATOM 0 HG3 GLU A 28 -10.991 -2.408 16.306 1.00 20.31 H new ATOM 407 N ALA A 29 -14.653 0.237 18.055 1.00 51.34 N ATOM 408 CA ALA A 29 -15.527 1.051 18.883 1.00 44.44 C ATOM 409 C ALA A 29 -16.974 0.867 18.424 1.00 55.14 C ATOM 410 O ALA A 29 -17.810 0.369 19.177 1.00 44.20 O ATOM 411 CB ALA A 29 -15.076 2.512 18.818 1.00 1.02 C ATOM 0 H ALA A 29 -13.779 0.688 17.785 1.00 51.34 H new ATOM 0 HA ALA A 29 -15.470 0.738 19.925 1.00 44.44 H new ATOM 0 HB1 ALA A 29 -15.731 3.123 19.439 1.00 1.02 H new ATOM 0 HB2 ALA A 29 -14.052 2.593 19.182 1.00 1.02 H new ATOM 0 HB3 ALA A 29 -15.123 2.862 17.787 1.00 1.02 H new ATOM 417 N MET A 30 -17.227 1.279 17.190 1.00 74.30 N ATOM 418 CA MET A 30 -18.560 1.165 16.622 1.00 41.34 C ATOM 419 C MET A 30 -19.170 -0.205 16.922 1.00 25.44 C ATOM 420 O MET A 30 -20.308 -0.296 17.378 1.00 15.21 O ATOM 421 CB MET A 30 -18.488 1.371 15.107 1.00 14.23 C ATOM 422 CG MET A 30 -18.027 2.790 14.768 1.00 10.11 C ATOM 423 SD MET A 30 -19.249 3.603 13.752 1.00 63.45 S ATOM 424 CE MET A 30 -19.112 5.270 14.375 1.00 22.51 C ATOM 0 H MET A 30 -16.532 1.692 16.568 1.00 74.30 H new ATOM 0 HA MET A 30 -19.193 1.929 17.073 1.00 41.34 H new ATOM 0 HB2 MET A 30 -17.800 0.647 14.670 1.00 14.23 H new ATOM 0 HB3 MET A 30 -19.467 1.187 14.664 1.00 14.23 H new ATOM 0 HG2 MET A 30 -17.868 3.358 15.685 1.00 10.11 H new ATOM 0 HG3 MET A 30 -17.072 2.755 14.244 1.00 10.11 H new ATOM 0 HE1 MET A 30 -19.812 5.915 13.845 1.00 22.51 H new ATOM 0 HE2 MET A 30 -19.344 5.281 15.440 1.00 22.51 H new ATOM 0 HE3 MET A 30 -18.096 5.634 14.221 1.00 22.51 H new ATOM 434 N ALA A 31 -18.384 -1.238 16.655 1.00 30.43 N ATOM 435 CA ALA A 31 -18.832 -2.600 16.892 1.00 72.24 C ATOM 436 C ALA A 31 -18.220 -3.115 18.196 1.00 44.02 C ATOM 437 O ALA A 31 -17.211 -3.818 18.177 1.00 65.03 O ATOM 438 CB ALA A 31 -18.466 -3.474 15.690 1.00 23.25 C ATOM 0 H ALA A 31 -17.440 -1.159 16.277 1.00 30.43 H new ATOM 0 HA ALA A 31 -19.916 -2.634 17.002 1.00 72.24 H new ATOM 0 HB1 ALA A 31 -18.802 -4.496 15.867 1.00 23.25 H new ATOM 0 HB2 ALA A 31 -18.950 -3.083 14.795 1.00 23.25 H new ATOM 0 HB3 ALA A 31 -17.385 -3.466 15.550 1.00 23.25 H new ATOM 444 N LYS A 32 -18.856 -2.745 19.297 1.00 4.25 N ATOM 445 CA LYS A 32 -18.386 -3.160 20.608 1.00 21.33 C ATOM 446 C LYS A 32 -19.504 -3.914 21.331 1.00 72.35 C ATOM 447 O LYS A 32 -20.661 -3.865 20.914 1.00 4.33 O ATOM 448 CB LYS A 32 -17.849 -1.960 21.390 1.00 2.13 C ATOM 449 CG LYS A 32 -16.320 -1.978 21.440 1.00 3.41 C ATOM 450 CD LYS A 32 -15.815 -3.058 22.399 1.00 1.31 C ATOM 451 CE LYS A 32 -14.315 -2.903 22.659 1.00 50.14 C ATOM 452 NZ LYS A 32 -13.544 -3.188 21.428 1.00 41.11 N ATOM 0 H LYS A 32 -19.693 -2.162 19.309 1.00 4.25 H new ATOM 0 HA LYS A 32 -17.547 -3.849 20.511 1.00 21.33 H new ATOM 0 HB2 LYS A 32 -18.190 -1.036 20.924 1.00 2.13 H new ATOM 0 HB3 LYS A 32 -18.250 -1.973 22.404 1.00 2.13 H new ATOM 0 HG2 LYS A 32 -15.922 -2.159 20.441 1.00 3.41 H new ATOM 0 HG3 LYS A 32 -15.952 -1.003 21.758 1.00 3.41 H new ATOM 0 HD2 LYS A 32 -16.359 -2.996 23.341 1.00 1.31 H new ATOM 0 HD3 LYS A 32 -16.015 -4.044 21.980 1.00 1.31 H new ATOM 0 HE2 LYS A 32 -14.102 -1.891 23.003 1.00 50.14 H new ATOM 0 HE3 LYS A 32 -14.006 -3.581 23.454 1.00 50.14 H new ATOM 0 HZ1 LYS A 32 -12.527 -3.162 21.642 1.00 41.11 H new ATOM 0 HZ2 LYS A 32 -13.798 -4.131 21.070 1.00 41.11 H new ATOM 0 HZ3 LYS A 32 -13.765 -2.472 20.707 1.00 41.11 H new ATOM 465 N GLY A 33 -19.120 -4.595 22.400 1.00 32.13 N ATOM 466 CA GLY A 33 -20.076 -5.359 23.184 1.00 10.45 C ATOM 467 C GLY A 33 -19.406 -6.568 23.839 1.00 31.25 C ATOM 468 O GLY A 33 -19.632 -7.705 23.429 1.00 71.32 O ATOM 0 H GLY A 33 -18.160 -4.634 22.742 1.00 32.13 H new ATOM 0 HA2 GLY A 33 -20.514 -4.721 23.952 1.00 10.45 H new ATOM 0 HA3 GLY A 33 -20.892 -5.694 22.544 1.00 10.45 H new TER 472 GLY A 33