USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=9 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+ 133:sc= -0.0332 (180deg=-0.377) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 46:sc= 0.0794 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0108 K(o=-0.011,f=-1.2) 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 -121:sc= 0 (180deg=-1.31) USER MOD Single : A 32 LYS NZ :NH3+ -151:sc= 0.0177 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -1.740 5.741 -4.170 1.00 3.01 N ATOM 2 CA ARG A 1 -0.511 6.175 -3.526 1.00 72.35 C ATOM 3 C ARG A 1 0.224 7.183 -4.411 1.00 50.43 C ATOM 4 O ARG A 1 0.435 6.936 -5.598 1.00 14.13 O ATOM 5 CB ARG A 1 0.411 4.987 -3.244 1.00 2.22 C ATOM 6 CG ARG A 1 0.846 4.309 -4.544 1.00 43.15 C ATOM 7 CD ARG A 1 1.697 3.070 -4.259 1.00 34.53 C ATOM 8 NE ARG A 1 0.870 2.027 -3.611 1.00 74.25 N ATOM 9 CZ ARG A 1 1.254 0.742 -3.460 1.00 22.42 C ATOM 10 NH1 ARG A 1 2.459 0.329 -3.909 1.00 12.42 N ATOM 11 NH2 ARG A 1 0.435 -0.106 -2.866 1.00 53.11 N ATOM 0 H1 ARG A 1 -1.812 4.705 -4.118 1.00 3.01 H new ATOM 0 H2 ARG A 1 -2.555 6.169 -3.687 1.00 3.01 H new ATOM 0 H3 ARG A 1 -1.733 6.038 -5.167 1.00 3.01 H new ATOM 0 HA ARG A 1 -0.780 6.645 -2.580 1.00 72.35 H new ATOM 0 HB2 ARG A 1 1.290 5.326 -2.695 1.00 2.22 H new ATOM 0 HB3 ARG A 1 -0.103 4.266 -2.608 1.00 2.22 H new ATOM 0 HG2 ARG A 1 -0.033 4.025 -5.122 1.00 43.15 H new ATOM 0 HG3 ARG A 1 1.414 5.012 -5.153 1.00 43.15 H new ATOM 0 HD2 ARG A 1 2.119 2.687 -5.188 1.00 34.53 H new ATOM 0 HD3 ARG A 1 2.535 3.334 -3.614 1.00 34.53 H new ATOM 0 HE ARG A 1 -0.048 2.296 -3.256 1.00 74.25 H new ATOM 0 HH11 ARG A 1 3.087 0.990 -4.366 1.00 12.42 H new ATOM 0 HH12 ARG A 1 2.741 -0.644 -3.791 1.00 12.42 H new ATOM 0 HH21 ARG A 1 -0.473 0.213 -2.529 1.00 53.11 H new ATOM 0 HH22 ARG A 1 0.710 -1.081 -2.744 1.00 53.11 H new ATOM 24 N GLY A 2 0.594 8.299 -3.800 1.00 63.01 N ATOM 25 CA GLY A 2 1.302 9.346 -4.518 1.00 15.14 C ATOM 26 C GLY A 2 2.799 9.042 -4.596 1.00 71.11 C ATOM 27 O GLY A 2 3.215 8.136 -5.317 1.00 40.52 O ATOM 0 H GLY A 2 0.417 8.501 -2.816 1.00 63.01 H new ATOM 0 HA2 GLY A 2 0.894 9.442 -5.524 1.00 15.14 H new ATOM 0 HA3 GLY A 2 1.147 10.303 -4.019 1.00 15.14 H new ATOM 31 N LYS A 3 3.568 9.816 -3.844 1.00 73.31 N ATOM 32 CA LYS A 3 5.010 9.640 -3.820 1.00 11.45 C ATOM 33 C LYS A 3 5.604 10.150 -5.134 1.00 72.34 C ATOM 34 O LYS A 3 6.679 9.715 -5.544 1.00 21.13 O ATOM 35 CB LYS A 3 5.368 8.186 -3.506 1.00 14.33 C ATOM 36 CG LYS A 3 6.870 8.031 -3.264 1.00 45.21 C ATOM 37 CD LYS A 3 7.194 6.649 -2.693 1.00 43.12 C ATOM 38 CE LYS A 3 6.910 6.596 -1.191 1.00 14.11 C ATOM 39 NZ LYS A 3 7.146 5.232 -0.666 1.00 41.44 N ATOM 0 H LYS A 3 3.220 10.566 -3.247 1.00 73.31 H new ATOM 0 HA LYS A 3 5.452 10.232 -3.019 1.00 11.45 H new ATOM 0 HB2 LYS A 3 4.818 7.854 -2.625 1.00 14.33 H new ATOM 0 HB3 LYS A 3 5.061 7.546 -4.333 1.00 14.33 H new ATOM 0 HG2 LYS A 3 7.410 8.177 -4.200 1.00 45.21 H new ATOM 0 HG3 LYS A 3 7.212 8.803 -2.574 1.00 45.21 H new ATOM 0 HD2 LYS A 3 6.601 5.892 -3.206 1.00 43.12 H new ATOM 0 HD3 LYS A 3 8.242 6.412 -2.877 1.00 43.12 H new ATOM 0 HE2 LYS A 3 7.549 7.308 -0.669 1.00 14.11 H new ATOM 0 HE3 LYS A 3 5.879 6.892 -0.999 1.00 14.11 H new ATOM 0 HZ1 LYS A 3 6.948 5.214 0.355 1.00 41.44 H new ATOM 0 HZ2 LYS A 3 6.519 4.560 -1.152 1.00 41.44 H new ATOM 0 HZ3 LYS A 3 8.137 4.963 -0.832 1.00 41.44 H new ATOM 52 N TRP A 4 4.877 11.064 -5.760 1.00 2.32 N ATOM 53 CA TRP A 4 5.319 11.638 -7.020 1.00 33.51 C ATOM 54 C TRP A 4 6.152 12.882 -6.707 1.00 51.01 C ATOM 55 O TRP A 4 6.267 13.282 -5.549 1.00 73.25 O ATOM 56 CB TRP A 4 4.129 11.930 -7.936 1.00 73.40 C ATOM 57 CG TRP A 4 2.926 12.543 -7.217 1.00 54.10 C ATOM 58 CD1 TRP A 4 2.089 11.949 -6.355 1.00 52.40 C ATOM 59 CD2 TRP A 4 2.456 13.903 -7.333 1.00 71.24 C ATOM 60 NE1 TRP A 4 1.118 12.823 -5.909 1.00 41.22 N ATOM 61 CE2 TRP A 4 1.349 14.049 -6.523 1.00 74.21 C ATOM 62 CE3 TRP A 4 2.951 14.974 -8.098 1.00 74.11 C ATOM 63 CZ2 TRP A 4 0.642 15.251 -6.400 1.00 2.25 C ATOM 64 CZ3 TRP A 4 2.233 16.169 -7.964 1.00 24.24 C ATOM 65 CH2 TRP A 4 1.117 16.332 -7.152 1.00 52.02 C ATOM 0 H TRP A 4 3.985 11.421 -5.418 1.00 2.32 H new ATOM 0 HA TRP A 4 5.942 10.931 -7.568 1.00 33.51 H new ATOM 0 HB2 TRP A 4 4.450 12.607 -8.727 1.00 73.40 H new ATOM 0 HB3 TRP A 4 3.818 11.003 -8.417 1.00 73.40 H new ATOM 0 HD1 TRP A 4 2.165 10.916 -6.048 1.00 52.40 H new ATOM 0 HE1 TRP A 4 0.369 12.609 -5.250 1.00 41.22 H new ATOM 0 HE3 TRP A 4 3.816 14.882 -8.738 1.00 74.11 H new ATOM 0 HZ2 TRP A 4 -0.223 15.340 -5.760 1.00 2.25 H new ATOM 0 HZ3 TRP A 4 2.570 17.024 -8.531 1.00 24.24 H new ATOM 0 HH2 TRP A 4 0.618 17.289 -7.101 1.00 52.02 H new ATOM 76 N THR A 5 6.712 13.460 -7.760 1.00 30.14 N ATOM 77 CA THR A 5 7.531 14.651 -7.612 1.00 23.12 C ATOM 78 C THR A 5 7.006 15.774 -8.508 1.00 10.10 C ATOM 79 O THR A 5 7.075 15.680 -9.732 1.00 64.05 O ATOM 80 CB THR A 5 8.982 14.266 -7.907 1.00 43.12 C ATOM 81 OG1 THR A 5 8.889 13.395 -9.031 1.00 54.21 O ATOM 82 CG2 THR A 5 9.592 13.393 -6.809 1.00 33.43 C ATOM 0 H THR A 5 6.615 13.126 -8.719 1.00 30.14 H new ATOM 0 HA THR A 5 7.483 15.040 -6.595 1.00 23.12 H new ATOM 0 HB THR A 5 9.579 15.170 -8.025 1.00 43.12 H new ATOM 0 HG1 THR A 5 8.288 13.786 -9.699 1.00 54.21 H new ATOM 0 HG21 THR A 5 10.622 13.149 -7.069 1.00 33.43 H new ATOM 0 HG22 THR A 5 9.575 13.934 -5.863 1.00 33.43 H new ATOM 0 HG23 THR A 5 9.015 12.474 -6.712 1.00 33.43 H new ATOM 90 N TYR A 6 6.492 16.811 -7.863 1.00 1.00 N ATOM 91 CA TYR A 6 5.955 17.951 -8.586 1.00 42.13 C ATOM 92 C TYR A 6 6.925 19.134 -8.543 1.00 13.12 C ATOM 93 O TYR A 6 7.311 19.663 -9.584 1.00 2.01 O ATOM 94 CB TYR A 6 4.664 18.339 -7.864 1.00 33.24 C ATOM 95 CG TYR A 6 3.675 19.120 -8.732 1.00 21.42 C ATOM 96 CD1 TYR A 6 3.357 18.664 -9.995 1.00 43.34 C ATOM 97 CD2 TYR A 6 3.101 20.279 -8.252 1.00 2.23 C ATOM 98 CE1 TYR A 6 2.427 19.399 -10.813 1.00 12.13 C ATOM 99 CE2 TYR A 6 2.171 21.014 -9.069 1.00 32.01 C ATOM 100 CZ TYR A 6 1.879 20.538 -10.309 1.00 65.30 C ATOM 101 OH TYR A 6 1.001 21.232 -11.081 1.00 33.31 O ATOM 0 H TYR A 6 6.436 16.885 -6.847 1.00 1.00 H new ATOM 0 HA TYR A 6 5.788 17.697 -9.633 1.00 42.13 H new ATOM 0 HB2 TYR A 6 4.177 17.434 -7.501 1.00 33.24 H new ATOM 0 HB3 TYR A 6 4.915 18.938 -6.989 1.00 33.24 H new ATOM 0 HD1 TYR A 6 3.806 17.756 -10.370 1.00 43.34 H new ATOM 0 HD2 TYR A 6 3.349 20.635 -7.263 1.00 2.23 H new ATOM 0 HE1 TYR A 6 2.170 19.054 -11.804 1.00 12.13 H new ATOM 0 HE2 TYR A 6 1.715 21.923 -8.705 1.00 32.01 H new ATOM 0 HH TYR A 6 0.689 22.022 -10.592 1.00 33.31 H new ATOM 111 N ASN A 7 7.290 19.514 -7.327 1.00 52.53 N ATOM 112 CA ASN A 7 8.207 20.625 -7.135 1.00 13.15 C ATOM 113 C ASN A 7 9.494 20.111 -6.487 1.00 43.22 C ATOM 114 O ASN A 7 10.024 20.736 -5.570 1.00 44.20 O ATOM 115 CB ASN A 7 7.603 21.684 -6.210 1.00 33.20 C ATOM 116 CG ASN A 7 8.246 23.051 -6.448 1.00 51.45 C ATOM 117 OD1 ASN A 7 9.337 23.169 -6.982 1.00 31.40 O ATOM 118 ND2 ASN A 7 7.512 24.076 -6.025 1.00 35.14 N ATOM 0 H ASN A 7 6.968 19.073 -6.466 1.00 52.53 H new ATOM 0 HA ASN A 7 8.408 21.069 -8.110 1.00 13.15 H new ATOM 0 HB2 ASN A 7 6.528 21.749 -6.379 1.00 33.20 H new ATOM 0 HB3 ASN A 7 7.745 21.388 -5.171 1.00 33.20 H new ATOM 0 HD21 ASN A 7 7.854 25.030 -6.140 1.00 35.14 H new ATOM 0 HD22 ASN A 7 6.607 23.908 -5.586 1.00 35.14 H new ATOM 125 N GLY A 8 9.960 18.977 -6.990 1.00 41.53 N ATOM 126 CA GLY A 8 11.175 18.373 -6.473 1.00 25.55 C ATOM 127 C GLY A 8 10.974 17.877 -5.039 1.00 72.01 C ATOM 128 O GLY A 8 11.911 17.873 -4.242 1.00 72.13 O ATOM 0 H GLY A 8 9.517 18.461 -7.750 1.00 41.53 H new ATOM 0 HA2 GLY A 8 11.472 17.541 -7.111 1.00 25.55 H new ATOM 0 HA3 GLY A 8 11.987 19.100 -6.500 1.00 25.55 H new ATOM 132 N ILE A 9 9.745 17.471 -4.755 1.00 0.23 N ATOM 133 CA ILE A 9 9.408 16.975 -3.431 1.00 63.22 C ATOM 134 C ILE A 9 8.405 15.827 -3.562 1.00 24.33 C ATOM 135 O ILE A 9 7.500 15.880 -4.393 1.00 1.13 O ATOM 136 CB ILE A 9 8.922 18.118 -2.538 1.00 31.20 C ATOM 137 CG1 ILE A 9 7.473 18.489 -2.862 1.00 63.43 C ATOM 138 CG2 ILE A 9 9.858 19.325 -2.633 1.00 73.54 C ATOM 139 CD1 ILE A 9 6.561 18.236 -1.661 1.00 14.45 C ATOM 0 H ILE A 9 8.971 17.475 -5.419 1.00 0.23 H new ATOM 0 HA ILE A 9 10.293 16.571 -2.938 1.00 63.22 H new ATOM 0 HB ILE A 9 8.943 17.775 -1.503 1.00 31.20 H new ATOM 0 HG12 ILE A 9 7.418 19.539 -3.150 1.00 63.43 H new ATOM 0 HG13 ILE A 9 7.127 17.906 -3.715 1.00 63.43 H new ATOM 0 HG21 ILE A 9 9.489 20.123 -1.989 1.00 73.54 H new ATOM 0 HG22 ILE A 9 10.859 19.035 -2.315 1.00 73.54 H new ATOM 0 HG23 ILE A 9 9.893 19.678 -3.664 1.00 73.54 H new ATOM 0 HD11 ILE A 9 5.537 18.508 -1.918 1.00 14.45 H new ATOM 0 HD12 ILE A 9 6.599 17.181 -1.391 1.00 14.45 H new ATOM 0 HD13 ILE A 9 6.895 18.839 -0.817 1.00 14.45 H new ATOM 151 N THR A 10 8.600 14.815 -2.728 1.00 45.43 N ATOM 152 CA THR A 10 7.724 13.656 -2.740 1.00 43.32 C ATOM 153 C THR A 10 6.371 14.005 -2.118 1.00 74.34 C ATOM 154 O THR A 10 6.271 14.200 -0.908 1.00 61.20 O ATOM 155 CB THR A 10 8.445 12.512 -2.025 1.00 31.30 C ATOM 156 OG1 THR A 10 9.238 11.910 -3.044 1.00 42.14 O ATOM 157 CG2 THR A 10 7.489 11.398 -1.591 1.00 2.40 C ATOM 0 H THR A 10 9.352 14.774 -2.040 1.00 45.43 H new ATOM 0 HA THR A 10 7.505 13.335 -3.758 1.00 43.32 H new ATOM 0 HB THR A 10 8.968 12.903 -1.152 1.00 31.30 H new ATOM 0 HG1 THR A 10 9.741 11.159 -2.666 1.00 42.14 H new ATOM 0 HG21 THR A 10 8.052 10.611 -1.089 1.00 2.40 H new ATOM 0 HG22 THR A 10 6.743 11.804 -0.907 1.00 2.40 H new ATOM 0 HG23 THR A 10 6.990 10.984 -2.468 1.00 2.40 H new ATOM 165 N TYR A 11 5.362 14.072 -2.975 1.00 11.31 N ATOM 166 CA TYR A 11 4.018 14.394 -2.525 1.00 23.22 C ATOM 167 C TYR A 11 3.324 13.159 -1.946 1.00 53.42 C ATOM 168 O TYR A 11 3.622 12.033 -2.340 1.00 51.14 O ATOM 169 CB TYR A 11 3.257 14.857 -3.768 1.00 73.03 C ATOM 170 CG TYR A 11 3.324 16.366 -4.013 1.00 34.31 C ATOM 171 CD1 TYR A 11 4.519 17.038 -3.857 1.00 62.33 C ATOM 172 CD2 TYR A 11 2.189 17.055 -4.389 1.00 73.12 C ATOM 173 CE1 TYR A 11 4.582 18.458 -4.088 1.00 22.24 C ATOM 174 CE2 TYR A 11 2.252 18.475 -4.619 1.00 72.15 C ATOM 175 CZ TYR A 11 3.445 19.106 -4.457 1.00 44.34 C ATOM 176 OH TYR A 11 3.505 20.447 -4.675 1.00 0.51 O ATOM 0 H TYR A 11 5.448 13.909 -3.978 1.00 11.31 H new ATOM 0 HA TYR A 11 4.046 15.155 -1.745 1.00 23.22 H new ATOM 0 HB2 TYR A 11 3.657 14.340 -4.640 1.00 73.03 H new ATOM 0 HB3 TYR A 11 2.212 14.561 -3.673 1.00 73.03 H new ATOM 0 HD1 TYR A 11 5.407 16.499 -3.562 1.00 62.33 H new ATOM 0 HD2 TYR A 11 1.254 16.529 -4.511 1.00 73.12 H new ATOM 0 HE1 TYR A 11 5.511 18.996 -3.971 1.00 22.24 H new ATOM 0 HE2 TYR A 11 1.371 19.026 -4.914 1.00 72.15 H new ATOM 0 HH TYR A 11 2.619 20.776 -4.933 1.00 0.51 H new ATOM 186 N GLU A 12 2.411 13.413 -1.020 1.00 55.14 N ATOM 187 CA GLU A 12 1.671 12.337 -0.384 1.00 21.54 C ATOM 188 C GLU A 12 0.202 12.377 -0.810 1.00 63.30 C ATOM 189 O GLU A 12 -0.286 13.407 -1.271 1.00 41.22 O ATOM 190 CB GLU A 12 1.802 12.407 1.139 1.00 1.20 C ATOM 191 CG GLU A 12 3.143 11.834 1.601 1.00 4.32 C ATOM 192 CD GLU A 12 3.012 10.354 1.964 1.00 74.33 C ATOM 193 OE1 GLU A 12 2.039 9.700 1.558 1.00 14.54 O ATOM 194 OE2 GLU A 12 3.966 9.884 2.693 1.00 22.21 O ATOM 0 H GLU A 12 2.167 14.349 -0.695 1.00 55.14 H new ATOM 0 HA GLU A 12 2.097 11.388 -0.710 1.00 21.54 H new ATOM 0 HB2 GLU A 12 1.712 13.442 1.468 1.00 1.20 H new ATOM 0 HB3 GLU A 12 0.986 11.853 1.604 1.00 1.20 H new ATOM 0 HG2 GLU A 12 3.885 11.954 0.812 1.00 4.32 H new ATOM 0 HG3 GLU A 12 3.503 12.393 2.465 1.00 4.32 H new ATOM 202 N GLY A 13 -0.461 11.242 -0.641 1.00 12.42 N ATOM 203 CA GLY A 13 -1.864 11.135 -1.002 1.00 54.04 C ATOM 204 C GLY A 13 -2.653 10.391 0.077 1.00 14.20 C ATOM 205 O GLY A 13 -2.149 9.444 0.678 1.00 60.22 O ATOM 0 H GLY A 13 -0.052 10.389 -0.259 1.00 12.42 H new ATOM 0 HA2 GLY A 13 -2.284 12.131 -1.143 1.00 54.04 H new ATOM 0 HA3 GLY A 13 -1.959 10.612 -1.953 1.00 54.04 H new ATOM 209 N GLY A 14 -3.878 10.849 0.290 1.00 35.54 N ATOM 210 CA GLY A 14 -4.742 10.238 1.287 1.00 51.31 C ATOM 211 C GLY A 14 -4.913 11.155 2.500 1.00 53.33 C ATOM 212 O GLY A 14 -4.102 12.052 2.724 1.00 64.20 O ATOM 0 H GLY A 14 -4.293 11.635 -0.210 1.00 35.54 H new ATOM 0 HA2 GLY A 14 -5.716 10.025 0.847 1.00 51.31 H new ATOM 0 HA3 GLY A 14 -4.320 9.284 1.604 1.00 51.31 H new ATOM 216 N GLY A 15 -5.975 10.899 3.250 1.00 42.10 N ATOM 217 CA GLY A 15 -6.263 11.690 4.434 1.00 1.32 C ATOM 218 C GLY A 15 -7.296 10.993 5.321 1.00 12.24 C ATOM 219 O GLY A 15 -8.498 11.106 5.086 1.00 33.25 O ATOM 0 H GLY A 15 -6.646 10.155 3.060 1.00 42.10 H new ATOM 0 HA2 GLY A 15 -5.345 11.854 4.998 1.00 1.32 H new ATOM 0 HA3 GLY A 15 -6.635 12.671 4.139 1.00 1.32 H new ATOM 223 N GLY A 16 -6.790 10.288 6.323 1.00 51.25 N ATOM 224 CA GLY A 16 -7.654 9.573 7.246 1.00 32.11 C ATOM 225 C GLY A 16 -7.015 9.477 8.633 1.00 42.31 C ATOM 226 O GLY A 16 -6.226 10.339 9.017 1.00 11.24 O ATOM 0 H GLY A 16 -5.792 10.197 6.515 1.00 51.25 H new ATOM 0 HA2 GLY A 16 -8.615 10.082 7.319 1.00 32.11 H new ATOM 0 HA3 GLY A 16 -7.852 8.572 6.863 1.00 32.11 H new ATOM 230 N SER A 17 -7.379 8.422 9.346 1.00 70.42 N ATOM 231 CA SER A 17 -6.851 8.202 10.682 1.00 41.15 C ATOM 232 C SER A 17 -5.730 7.162 10.637 1.00 72.53 C ATOM 233 O SER A 17 -5.956 6.017 10.246 1.00 1.21 O ATOM 234 CB SER A 17 -7.953 7.754 11.643 1.00 74.31 C ATOM 235 OG SER A 17 -8.740 8.850 12.101 1.00 34.21 O ATOM 0 H SER A 17 -8.034 7.709 9.024 1.00 70.42 H new ATOM 0 HA SER A 17 -6.448 9.145 11.050 1.00 41.15 H new ATOM 0 HB2 SER A 17 -8.596 7.029 11.144 1.00 74.31 H new ATOM 0 HB3 SER A 17 -7.505 7.247 12.498 1.00 74.31 H new ATOM 0 HG SER A 17 -9.434 8.522 12.711 1.00 34.21 H new ATOM 241 N ALA A 18 -4.546 7.596 11.042 1.00 10.20 N ATOM 242 CA ALA A 18 -3.390 6.717 11.053 1.00 25.51 C ATOM 243 C ALA A 18 -3.387 5.901 12.348 1.00 42.04 C ATOM 244 O ALA A 18 -2.883 4.779 12.378 1.00 52.23 O ATOM 245 CB ALA A 18 -2.115 7.546 10.884 1.00 52.30 C ATOM 0 H ALA A 18 -4.362 8.546 11.365 1.00 10.20 H new ATOM 0 HA ALA A 18 -3.435 6.015 10.220 1.00 25.51 H new ATOM 0 HB1 ALA A 18 -1.248 6.886 10.892 1.00 52.30 H new ATOM 0 HB2 ALA A 18 -2.153 8.083 9.936 1.00 52.30 H new ATOM 0 HB3 ALA A 18 -2.035 8.261 11.703 1.00 52.30 H new ATOM 251 N ALA A 19 -3.955 6.497 13.386 1.00 71.43 N ATOM 252 CA ALA A 19 -4.025 5.839 14.680 1.00 44.42 C ATOM 253 C ALA A 19 -5.369 5.122 14.811 1.00 74.41 C ATOM 254 O ALA A 19 -5.838 4.871 15.920 1.00 1.33 O ATOM 255 CB ALA A 19 -3.803 6.870 15.789 1.00 55.35 C ATOM 0 H ALA A 19 -4.371 7.428 13.358 1.00 71.43 H new ATOM 0 HA ALA A 19 -3.241 5.087 14.771 1.00 44.42 H new ATOM 0 HB1 ALA A 19 -3.855 6.377 16.760 1.00 55.35 H new ATOM 0 HB2 ALA A 19 -2.822 7.329 15.668 1.00 55.35 H new ATOM 0 HB3 ALA A 19 -4.573 7.639 15.730 1.00 55.35 H new ATOM 261 N GLU A 20 -5.952 4.811 13.662 1.00 33.55 N ATOM 262 CA GLU A 20 -7.234 4.126 13.635 1.00 41.41 C ATOM 263 C GLU A 20 -7.052 2.645 13.972 1.00 72.05 C ATOM 264 O GLU A 20 -7.996 1.981 14.397 1.00 11.24 O ATOM 265 CB GLU A 20 -7.919 4.300 12.278 1.00 12.31 C ATOM 266 CG GLU A 20 -7.210 3.483 11.197 1.00 63.23 C ATOM 267 CD GLU A 20 -8.076 3.367 9.941 1.00 64.33 C ATOM 268 OE1 GLU A 20 -8.826 4.299 9.617 1.00 40.24 O ATOM 269 OE2 GLU A 20 -7.948 2.259 9.291 1.00 14.42 O ATOM 0 H GLU A 20 -5.561 5.021 12.744 1.00 33.55 H new ATOM 0 HA GLU A 20 -7.879 4.573 14.391 1.00 41.41 H new ATOM 0 HB2 GLU A 20 -8.961 3.988 12.350 1.00 12.31 H new ATOM 0 HB3 GLU A 20 -7.920 5.354 12.000 1.00 12.31 H new ATOM 0 HG2 GLU A 20 -6.259 3.953 10.945 1.00 63.23 H new ATOM 0 HG3 GLU A 20 -6.982 2.488 11.579 1.00 63.23 H new ATOM 277 N ALA A 21 -5.832 2.170 13.768 1.00 52.02 N ATOM 278 CA ALA A 21 -5.515 0.779 14.044 1.00 3.34 C ATOM 279 C ALA A 21 -6.172 0.363 15.362 1.00 72.23 C ATOM 280 O ALA A 21 -7.002 -0.545 15.386 1.00 40.24 O ATOM 281 CB ALA A 21 -3.996 0.597 14.068 1.00 42.23 C ATOM 0 H ALA A 21 -5.051 2.724 13.415 1.00 52.02 H new ATOM 0 HA ALA A 21 -5.909 0.132 13.260 1.00 3.34 H new ATOM 0 HB1 ALA A 21 -3.758 -0.446 14.275 1.00 42.23 H new ATOM 0 HB2 ALA A 21 -3.580 0.879 13.101 1.00 42.23 H new ATOM 0 HB3 ALA A 21 -3.566 1.228 14.846 1.00 42.23 H new ATOM 287 N TYR A 22 -5.777 1.046 16.426 1.00 44.25 N ATOM 288 CA TYR A 22 -6.317 0.759 17.743 1.00 30.43 C ATOM 289 C TYR A 22 -7.796 1.141 17.825 1.00 52.33 C ATOM 290 O TYR A 22 -8.606 0.392 18.369 1.00 2.22 O ATOM 291 CB TYR A 22 -5.524 1.626 18.723 1.00 64.41 C ATOM 292 CG TYR A 22 -6.119 3.017 18.945 1.00 1.32 C ATOM 293 CD1 TYR A 22 -7.267 3.165 19.696 1.00 75.31 C ATOM 294 CD2 TYR A 22 -5.507 4.126 18.395 1.00 72.51 C ATOM 295 CE1 TYR A 22 -7.828 4.475 19.905 1.00 22.41 C ATOM 296 CE2 TYR A 22 -6.068 5.435 18.604 1.00 5.41 C ATOM 297 CZ TYR A 22 -7.200 5.545 19.349 1.00 52.32 C ATOM 298 OH TYR A 22 -7.729 6.782 19.546 1.00 13.54 O ATOM 0 H TYR A 22 -5.089 1.798 16.402 1.00 44.25 H new ATOM 0 HA TYR A 22 -6.237 -0.305 17.966 1.00 30.43 H new ATOM 0 HB2 TYR A 22 -5.464 1.111 19.682 1.00 64.41 H new ATOM 0 HB3 TYR A 22 -4.504 1.733 18.354 1.00 64.41 H new ATOM 0 HD1 TYR A 22 -7.745 2.298 20.127 1.00 75.31 H new ATOM 0 HD2 TYR A 22 -4.608 4.011 17.808 1.00 72.51 H new ATOM 0 HE1 TYR A 22 -8.727 4.604 20.490 1.00 22.41 H new ATOM 0 HE2 TYR A 22 -5.600 6.310 18.178 1.00 5.41 H new ATOM 0 HH TYR A 22 -7.175 7.451 19.092 1.00 13.54 H new ATOM 308 N ALA A 23 -8.104 2.307 17.275 1.00 31.13 N ATOM 309 CA ALA A 23 -9.472 2.798 17.279 1.00 44.10 C ATOM 310 C ALA A 23 -10.425 1.643 16.967 1.00 63.34 C ATOM 311 O ALA A 23 -11.367 1.391 17.716 1.00 70.41 O ATOM 312 CB ALA A 23 -9.603 3.949 16.280 1.00 55.13 C ATOM 0 H ALA A 23 -7.430 2.926 16.824 1.00 31.13 H new ATOM 0 HA ALA A 23 -9.738 3.187 18.262 1.00 44.10 H new ATOM 0 HB1 ALA A 23 -10.629 4.318 16.282 1.00 55.13 H new ATOM 0 HB2 ALA A 23 -8.927 4.755 16.563 1.00 55.13 H new ATOM 0 HB3 ALA A 23 -9.347 3.595 15.281 1.00 55.13 H new ATOM 318 N LYS A 24 -10.147 0.971 15.859 1.00 45.32 N ATOM 319 CA LYS A 24 -10.967 -0.151 15.438 1.00 74.40 C ATOM 320 C LYS A 24 -11.164 -1.105 16.618 1.00 5.14 C ATOM 321 O LYS A 24 -12.293 -1.454 16.958 1.00 70.23 O ATOM 322 CB LYS A 24 -10.366 -0.821 14.200 1.00 12.53 C ATOM 323 CG LYS A 24 -11.347 -1.822 13.587 1.00 32.15 C ATOM 324 CD LYS A 24 -11.487 -1.601 12.080 1.00 43.20 C ATOM 325 CE LYS A 24 -11.476 -2.933 11.327 1.00 45.40 C ATOM 326 NZ LYS A 24 -12.849 -3.315 10.929 1.00 10.45 N ATOM 0 H LYS A 24 -9.364 1.183 15.240 1.00 45.32 H new ATOM 0 HA LYS A 24 -11.956 0.193 15.137 1.00 74.40 H new ATOM 0 HB2 LYS A 24 -10.106 -0.062 13.462 1.00 12.53 H new ATOM 0 HB3 LYS A 24 -9.442 -1.332 14.471 1.00 12.53 H new ATOM 0 HG2 LYS A 24 -11.002 -2.838 13.778 1.00 32.15 H new ATOM 0 HG3 LYS A 24 -12.321 -1.721 14.065 1.00 32.15 H new ATOM 0 HD2 LYS A 24 -12.415 -1.069 11.872 1.00 43.20 H new ATOM 0 HD3 LYS A 24 -10.672 -0.971 11.724 1.00 43.20 H new ATOM 0 HE2 LYS A 24 -10.844 -2.852 10.443 1.00 45.40 H new ATOM 0 HE3 LYS A 24 -11.044 -3.710 11.957 1.00 45.40 H new ATOM 0 HZ1 LYS A 24 -12.823 -4.221 10.419 1.00 10.45 H new ATOM 0 HZ2 LYS A 24 -13.442 -3.412 11.778 1.00 10.45 H new ATOM 0 HZ3 LYS A 24 -13.248 -2.581 10.310 1.00 10.45 H new ATOM 339 N ARG A 25 -10.046 -1.499 17.212 1.00 53.15 N ATOM 340 CA ARG A 25 -10.081 -2.405 18.347 1.00 71.12 C ATOM 341 C ARG A 25 -11.039 -1.878 19.417 1.00 23.24 C ATOM 342 O ARG A 25 -11.821 -2.639 19.984 1.00 21.55 O ATOM 343 CB ARG A 25 -8.689 -2.577 18.958 1.00 42.45 C ATOM 344 CG ARG A 25 -7.736 -3.254 17.970 1.00 55.22 C ATOM 345 CD ARG A 25 -8.036 -4.750 17.858 1.00 64.11 C ATOM 346 NE ARG A 25 -7.226 -5.503 18.842 1.00 60.03 N ATOM 347 CZ ARG A 25 -6.878 -6.800 18.701 1.00 2.24 C ATOM 348 NH1 ARG A 25 -7.267 -7.500 17.614 1.00 4.24 N ATOM 349 NH2 ARG A 25 -6.152 -7.373 19.643 1.00 63.11 N ATOM 0 H ARG A 25 -9.111 -1.207 16.928 1.00 53.15 H new ATOM 0 HA ARG A 25 -10.429 -3.373 17.988 1.00 71.12 H new ATOM 0 HB2 ARG A 25 -8.291 -1.604 19.244 1.00 42.45 H new ATOM 0 HB3 ARG A 25 -8.759 -3.173 19.868 1.00 42.45 H new ATOM 0 HG2 ARG A 25 -7.830 -2.786 16.990 1.00 55.22 H new ATOM 0 HG3 ARG A 25 -6.706 -3.109 18.295 1.00 55.22 H new ATOM 0 HD2 ARG A 25 -9.097 -4.931 18.033 1.00 64.11 H new ATOM 0 HD3 ARG A 25 -7.815 -5.099 16.849 1.00 64.11 H new ATOM 0 HE ARG A 25 -6.911 -5.012 19.679 1.00 60.03 H new ATOM 0 HH11 ARG A 25 -7.828 -7.049 16.891 1.00 4.24 H new ATOM 0 HH12 ARG A 25 -7.000 -8.479 17.516 1.00 4.24 H new ATOM 0 HH21 ARG A 25 -5.863 -6.837 20.461 1.00 63.11 H new ATOM 0 HH22 ARG A 25 -5.880 -8.352 19.553 1.00 63.11 H new ATOM 362 N ILE A 26 -10.946 -0.579 19.662 1.00 64.43 N ATOM 363 CA ILE A 26 -11.794 0.058 20.654 1.00 0.23 C ATOM 364 C ILE A 26 -13.254 -0.310 20.383 1.00 30.43 C ATOM 365 O ILE A 26 -13.896 -0.962 21.206 1.00 54.25 O ATOM 366 CB ILE A 26 -11.537 1.566 20.690 1.00 22.00 C ATOM 367 CG1 ILE A 26 -10.037 1.866 20.716 1.00 24.22 C ATOM 368 CG2 ILE A 26 -12.273 2.220 21.861 1.00 5.03 C ATOM 369 CD1 ILE A 26 -9.300 0.898 21.645 1.00 71.15 C ATOM 0 H ILE A 26 -10.296 0.049 19.190 1.00 64.43 H new ATOM 0 HA ILE A 26 -11.552 -0.307 21.652 1.00 0.23 H new ATOM 0 HB ILE A 26 -11.937 2.003 19.775 1.00 22.00 H new ATOM 0 HG12 ILE A 26 -9.630 1.789 19.708 1.00 24.22 H new ATOM 0 HG13 ILE A 26 -9.873 2.891 21.049 1.00 24.22 H new ATOM 0 HG21 ILE A 26 -12.073 3.292 21.863 1.00 5.03 H new ATOM 0 HG22 ILE A 26 -13.345 2.051 21.757 1.00 5.03 H new ATOM 0 HG23 ILE A 26 -11.926 1.784 22.798 1.00 5.03 H new ATOM 0 HD11 ILE A 26 -8.236 1.133 21.645 1.00 71.15 H new ATOM 0 HD12 ILE A 26 -9.693 0.995 22.657 1.00 71.15 H new ATOM 0 HD13 ILE A 26 -9.446 -0.124 21.295 1.00 71.15 H new ATOM 381 N ALA A 27 -13.735 0.122 19.227 1.00 15.44 N ATOM 382 CA ALA A 27 -15.108 -0.154 18.838 1.00 42.23 C ATOM 383 C ALA A 27 -15.428 -1.623 19.122 1.00 13.41 C ATOM 384 O ALA A 27 -16.436 -1.930 19.757 1.00 61.10 O ATOM 385 CB ALA A 27 -15.304 0.211 17.365 1.00 42.11 C ATOM 0 H ALA A 27 -13.199 0.661 18.547 1.00 15.44 H new ATOM 0 HA ALA A 27 -15.802 0.453 19.420 1.00 42.23 H new ATOM 0 HB1 ALA A 27 -16.334 0.004 17.073 1.00 42.11 H new ATOM 0 HB2 ALA A 27 -15.092 1.270 17.221 1.00 42.11 H new ATOM 0 HB3 ALA A 27 -14.626 -0.381 16.750 1.00 42.11 H new ATOM 391 N GLU A 28 -14.552 -2.491 18.638 1.00 11.33 N ATOM 392 CA GLU A 28 -14.729 -3.920 18.833 1.00 51.24 C ATOM 393 C GLU A 28 -14.997 -4.226 20.308 1.00 45.14 C ATOM 394 O GLU A 28 -16.063 -4.729 20.657 1.00 13.44 O ATOM 395 CB GLU A 28 -13.514 -4.697 18.323 1.00 61.11 C ATOM 396 CG GLU A 28 -13.400 -4.600 16.800 1.00 0.12 C ATOM 397 CD GLU A 28 -13.182 -5.980 16.177 1.00 30.45 C ATOM 398 OE1 GLU A 28 -14.104 -6.809 16.169 1.00 74.13 O ATOM 399 OE2 GLU A 28 -12.004 -6.179 15.689 1.00 15.45 O ATOM 0 H GLU A 28 -13.718 -2.232 18.111 1.00 11.33 H new ATOM 0 HA GLU A 28 -15.594 -4.242 18.253 1.00 51.24 H new ATOM 0 HB2 GLU A 28 -12.608 -4.305 18.785 1.00 61.11 H new ATOM 0 HB3 GLU A 28 -13.596 -5.743 18.619 1.00 61.11 H new ATOM 0 HG2 GLU A 28 -14.306 -4.152 16.392 1.00 0.12 H new ATOM 0 HG3 GLU A 28 -12.572 -3.943 16.535 1.00 0.12 H new ATOM 407 N ALA A 29 -14.009 -3.910 21.133 1.00 74.01 N ATOM 408 CA ALA A 29 -14.125 -4.145 22.562 1.00 22.02 C ATOM 409 C ALA A 29 -15.528 -3.750 23.028 1.00 63.40 C ATOM 410 O ALA A 29 -16.279 -4.588 23.526 1.00 43.40 O ATOM 411 CB ALA A 29 -13.028 -3.372 23.297 1.00 64.30 C ATOM 0 H ALA A 29 -13.125 -3.494 20.839 1.00 74.01 H new ATOM 0 HA ALA A 29 -13.988 -5.202 22.789 1.00 22.02 H new ATOM 0 HB1 ALA A 29 -13.115 -3.548 24.369 1.00 64.30 H new ATOM 0 HB2 ALA A 29 -12.051 -3.710 22.952 1.00 64.30 H new ATOM 0 HB3 ALA A 29 -13.136 -2.306 23.094 1.00 64.30 H new ATOM 417 N MET A 30 -15.839 -2.475 22.850 1.00 42.15 N ATOM 418 CA MET A 30 -17.138 -1.959 23.245 1.00 33.13 C ATOM 419 C MET A 30 -18.244 -2.974 22.950 1.00 33.44 C ATOM 420 O MET A 30 -18.993 -3.359 23.847 1.00 74.52 O ATOM 421 CB MET A 30 -17.423 -0.660 22.490 1.00 54.51 C ATOM 422 CG MET A 30 -16.379 0.408 22.822 1.00 0.21 C ATOM 423 SD MET A 30 -16.913 1.997 22.208 1.00 72.32 S ATOM 424 CE MET A 30 -15.791 3.065 23.094 1.00 11.12 C ATOM 0 H MET A 30 -15.213 -1.783 22.437 1.00 42.15 H new ATOM 0 HA MET A 30 -17.121 -1.769 24.318 1.00 33.13 H new ATOM 0 HB2 MET A 30 -17.424 -0.852 21.417 1.00 54.51 H new ATOM 0 HB3 MET A 30 -18.417 -0.295 22.749 1.00 54.51 H new ATOM 0 HG2 MET A 30 -16.228 0.458 23.900 1.00 0.21 H new ATOM 0 HG3 MET A 30 -15.420 0.141 22.378 1.00 0.21 H new ATOM 0 HE1 MET A 30 -16.361 3.766 23.704 1.00 11.12 H new ATOM 0 HE2 MET A 30 -15.148 2.464 23.737 1.00 11.12 H new ATOM 0 HE3 MET A 30 -15.178 3.619 22.383 1.00 11.12 H new ATOM 434 N ALA A 31 -18.312 -3.379 21.691 1.00 65.14 N ATOM 435 CA ALA A 31 -19.313 -4.342 21.266 1.00 34.24 C ATOM 436 C ALA A 31 -20.668 -3.960 21.867 1.00 61.43 C ATOM 437 O ALA A 31 -21.335 -4.791 22.482 1.00 64.21 O ATOM 438 CB ALA A 31 -18.872 -5.750 21.671 1.00 31.14 C ATOM 0 H ALA A 31 -17.689 -3.057 20.950 1.00 65.14 H new ATOM 0 HA ALA A 31 -19.418 -4.333 20.181 1.00 34.24 H new ATOM 0 HB1 ALA A 31 -19.623 -6.472 21.352 1.00 31.14 H new ATOM 0 HB2 ALA A 31 -17.919 -5.984 21.196 1.00 31.14 H new ATOM 0 HB3 ALA A 31 -18.759 -5.798 22.754 1.00 31.14 H new ATOM 444 N LYS A 32 -21.035 -2.703 21.667 1.00 64.12 N ATOM 445 CA LYS A 32 -22.298 -2.201 22.181 1.00 64.13 C ATOM 446 C LYS A 32 -23.045 -1.473 21.062 1.00 40.50 C ATOM 447 O LYS A 32 -22.435 -1.027 20.091 1.00 13.11 O ATOM 448 CB LYS A 32 -22.066 -1.343 23.426 1.00 12.11 C ATOM 449 CG LYS A 32 -21.417 -0.007 23.058 1.00 15.25 C ATOM 450 CD LYS A 32 -22.040 1.142 23.854 1.00 1.22 C ATOM 451 CE LYS A 32 -21.538 2.496 23.347 1.00 61.52 C ATOM 452 NZ LYS A 32 -20.134 2.716 23.760 1.00 20.42 N ATOM 0 H LYS A 32 -20.480 -2.017 21.156 1.00 64.12 H new ATOM 0 HA LYS A 32 -22.933 -3.026 22.505 1.00 64.13 H new ATOM 0 HB2 LYS A 32 -23.015 -1.163 23.930 1.00 12.11 H new ATOM 0 HB3 LYS A 32 -21.428 -1.880 24.128 1.00 12.11 H new ATOM 0 HG2 LYS A 32 -20.346 -0.052 23.255 1.00 15.25 H new ATOM 0 HG3 LYS A 32 -21.537 0.178 21.991 1.00 15.25 H new ATOM 0 HD2 LYS A 32 -23.126 1.099 23.772 1.00 1.22 H new ATOM 0 HD3 LYS A 32 -21.795 1.032 24.910 1.00 1.22 H new ATOM 0 HE2 LYS A 32 -21.614 2.535 22.260 1.00 61.52 H new ATOM 0 HE3 LYS A 32 -22.168 3.294 23.739 1.00 61.52 H new ATOM 0 HZ1 LYS A 32 -19.959 3.736 23.865 1.00 20.42 H new ATOM 0 HZ2 LYS A 32 -19.960 2.239 24.668 1.00 20.42 H new ATOM 0 HZ3 LYS A 32 -19.495 2.328 23.037 1.00 20.42 H new ATOM 465 N GLY A 33 -24.355 -1.374 21.235 1.00 22.14 N ATOM 466 CA GLY A 33 -25.192 -0.707 20.252 1.00 22.35 C ATOM 467 C GLY A 33 -26.447 -1.529 19.953 1.00 32.23 C ATOM 468 O GLY A 33 -27.161 -1.934 20.869 1.00 15.43 O ATOM 0 H GLY A 33 -24.857 -1.745 22.042 1.00 22.14 H new ATOM 0 HA2 GLY A 33 -25.477 0.278 20.621 1.00 22.35 H new ATOM 0 HA3 GLY A 33 -24.627 -0.552 19.333 1.00 22.35 H new TER 472 GLY A 33