USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 213 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 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= -0.644 (180deg=-0.986) USER MOD Single : A 13 ASN : amide:sc= -2.93 K(o=-2.9,f=-5.4!) USER MOD Single : A 14 GLN : amide:sc= -0.198 X(o=-0.2,f=0) USER MOD Single : A 22 THR OG1 : rot 20:sc=0.000355 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.243 0.007 0.005 1.00 14.13 N ATOM 2 CA CYS A 1 1.997 0.012 -1.242 1.00 4.21 C ATOM 3 C CYS A 1 1.100 -0.347 -2.423 1.00 12.14 C ATOM 4 O CYS A 1 1.436 -1.213 -3.230 1.00 63.41 O ATOM 5 CB CYS A 1 3.167 -0.971 -1.159 1.00 12.13 C ATOM 6 SG CYS A 1 4.666 -0.419 -2.033 1.00 43.53 S ATOM 0 H1 CYS A 1 1.875 0.254 0.794 1.00 14.13 H new ATOM 0 H2 CYS A 1 0.472 0.703 -0.053 1.00 14.13 H new ATOM 0 H3 CYS A 1 0.843 -0.940 0.165 1.00 14.13 H new ATOM 0 HA CYS A 1 2.386 1.018 -1.397 1.00 4.21 H new ATOM 0 HB2 CYS A 1 3.412 -1.139 -0.110 1.00 12.13 H new ATOM 0 HB3 CYS A 1 2.852 -1.930 -1.571 1.00 12.13 H new ATOM 11 N ILE A 2 -0.043 0.325 -2.516 1.00 3.13 N ATOM 12 CA ILE A 2 -0.988 0.078 -3.598 1.00 3.13 C ATOM 13 C ILE A 2 -1.546 -1.339 -3.527 1.00 34.03 C ATOM 14 O ILE A 2 -0.796 -2.308 -3.411 1.00 53.34 O ATOM 15 CB ILE A 2 -0.334 0.292 -4.976 1.00 30.23 C ATOM 16 CG1 ILE A 2 0.091 1.752 -5.142 1.00 4.13 C ATOM 17 CG2 ILE A 2 -1.292 -0.116 -6.085 1.00 41.12 C ATOM 18 CD1 ILE A 2 -1.073 2.710 -5.265 1.00 45.33 C ATOM 0 H ILE A 2 -0.337 1.044 -1.855 1.00 3.13 H new ATOM 0 HA ILE A 2 -1.802 0.793 -3.476 1.00 3.13 H new ATOM 0 HB ILE A 2 0.555 -0.335 -5.041 1.00 30.23 H new ATOM 0 HG12 ILE A 2 0.702 2.043 -4.288 1.00 4.13 H new ATOM 0 HG13 ILE A 2 0.719 1.841 -6.028 1.00 4.13 H new ATOM 0 HG21 ILE A 2 -0.816 0.041 -7.053 1.00 41.12 H new ATOM 0 HG22 ILE A 2 -1.550 -1.169 -5.974 1.00 41.12 H new ATOM 0 HG23 ILE A 2 -2.198 0.488 -6.024 1.00 41.12 H new ATOM 0 HD11 ILE A 2 -0.697 3.727 -5.380 1.00 45.33 H new ATOM 0 HD12 ILE A 2 -1.672 2.444 -6.136 1.00 45.33 H new ATOM 0 HD13 ILE A 2 -1.690 2.650 -4.368 1.00 45.33 H new ATOM 30 N ALA A 3 -2.869 -1.452 -3.598 1.00 64.12 N ATOM 31 CA ALA A 3 -3.528 -2.751 -3.546 1.00 51.01 C ATOM 32 C ALA A 3 -3.218 -3.574 -4.792 1.00 31.44 C ATOM 33 O ALA A 3 -2.853 -3.029 -5.834 1.00 34.12 O ATOM 34 CB ALA A 3 -5.031 -2.574 -3.389 1.00 11.22 C ATOM 0 H ALA A 3 -3.505 -0.660 -3.692 1.00 64.12 H new ATOM 0 HA ALA A 3 -3.144 -3.291 -2.681 1.00 51.01 H new ATOM 0 HB1 ALA A 3 -5.511 -3.552 -3.352 1.00 11.22 H new ATOM 0 HB2 ALA A 3 -5.239 -2.032 -2.466 1.00 11.22 H new ATOM 0 HB3 ALA A 3 -5.422 -2.011 -4.236 1.00 11.22 H new ATOM 40 N HIS A 4 -3.365 -4.891 -4.677 1.00 3.41 N ATOM 41 CA HIS A 4 -3.100 -5.790 -5.795 1.00 0.44 C ATOM 42 C HIS A 4 -3.882 -5.362 -7.033 1.00 3.31 C ATOM 43 O HIS A 4 -5.111 -5.295 -7.011 1.00 0.33 O ATOM 44 CB HIS A 4 -3.464 -7.226 -5.418 1.00 72.13 C ATOM 45 CG HIS A 4 -2.347 -7.974 -4.759 1.00 64.42 C ATOM 46 ND1 HIS A 4 -1.437 -7.376 -3.913 1.00 63.41 N ATOM 47 CD2 HIS A 4 -1.996 -9.280 -4.825 1.00 22.05 C ATOM 48 CE1 HIS A 4 -0.574 -8.282 -3.488 1.00 5.52 C ATOM 49 NE2 HIS A 4 -0.891 -9.445 -4.026 1.00 30.31 N ATOM 0 H HIS A 4 -3.666 -5.358 -3.822 1.00 3.41 H new ATOM 0 HA HIS A 4 -2.036 -5.741 -6.025 1.00 0.44 H new ATOM 0 HB2 HIS A 4 -4.324 -7.210 -4.749 1.00 72.13 H new ATOM 0 HB3 HIS A 4 -3.769 -7.762 -6.316 1.00 72.13 H new ATOM 0 HD2 HIS A 4 -2.492 -10.049 -5.399 1.00 22.05 H new ATOM 0 HE1 HIS A 4 0.251 -8.102 -2.815 1.00 5.52 H new ATOM 0 HE2 HIS A 4 -0.396 -10.324 -3.873 1.00 30.31 H new ATOM 57 N TYR A 5 -3.161 -5.073 -8.111 1.00 12.33 N ATOM 58 CA TYR A 5 -3.787 -4.648 -9.357 1.00 71.12 C ATOM 59 C TYR A 5 -4.675 -3.428 -9.133 1.00 44.41 C ATOM 60 O TYR A 5 -5.720 -3.282 -9.765 1.00 11.42 O ATOM 61 CB TYR A 5 -4.612 -5.790 -9.953 1.00 31.11 C ATOM 62 CG TYR A 5 -4.051 -7.162 -9.655 1.00 20.12 C ATOM 63 CD1 TYR A 5 -2.819 -7.555 -10.162 1.00 64.22 C ATOM 64 CD2 TYR A 5 -4.753 -8.066 -8.867 1.00 12.52 C ATOM 65 CE1 TYR A 5 -2.302 -8.808 -9.893 1.00 50.12 C ATOM 66 CE2 TYR A 5 -4.244 -9.320 -8.591 1.00 43.44 C ATOM 67 CZ TYR A 5 -3.018 -9.686 -9.107 1.00 31.31 C ATOM 68 OH TYR A 5 -2.508 -10.935 -8.836 1.00 62.20 O ATOM 0 H TYR A 5 -2.143 -5.125 -8.147 1.00 12.33 H new ATOM 0 HA TYR A 5 -2.996 -4.376 -10.056 1.00 71.12 H new ATOM 0 HB2 TYR A 5 -5.630 -5.731 -9.567 1.00 31.11 H new ATOM 0 HB3 TYR A 5 -4.672 -5.658 -11.033 1.00 31.11 H new ATOM 0 HD1 TYR A 5 -2.255 -6.869 -10.777 1.00 64.22 H new ATOM 0 HD2 TYR A 5 -5.714 -7.783 -8.463 1.00 12.52 H new ATOM 0 HE1 TYR A 5 -1.343 -9.098 -10.296 1.00 50.12 H new ATOM 0 HE2 TYR A 5 -4.802 -10.010 -7.975 1.00 43.44 H new ATOM 0 HH TYR A 5 -3.136 -11.429 -8.268 1.00 62.20 H new ATOM 78 N GLY A 6 -4.248 -2.552 -8.228 1.00 12.12 N ATOM 79 CA GLY A 6 -5.014 -1.355 -7.935 1.00 53.45 C ATOM 80 C GLY A 6 -4.464 -0.128 -8.636 1.00 64.41 C ATOM 81 O GLY A 6 -3.264 -0.039 -8.896 1.00 44.13 O ATOM 0 H GLY A 6 -3.385 -2.650 -7.693 1.00 12.12 H new ATOM 0 HA2 GLY A 6 -6.050 -1.508 -8.236 1.00 53.45 H new ATOM 0 HA3 GLY A 6 -5.017 -1.184 -6.859 1.00 53.45 H new ATOM 85 N LYS A 7 -5.342 0.819 -8.945 1.00 13.45 N ATOM 86 CA LYS A 7 -4.939 2.047 -9.620 1.00 63.10 C ATOM 87 C LYS A 7 -3.775 2.711 -8.892 1.00 0.55 C ATOM 88 O LYS A 7 -3.615 2.552 -7.681 1.00 44.21 O ATOM 89 CB LYS A 7 -6.119 3.017 -9.708 1.00 74.53 C ATOM 90 CG LYS A 7 -6.596 3.267 -11.129 1.00 4.33 C ATOM 91 CD LYS A 7 -6.528 4.742 -11.487 1.00 44.34 C ATOM 92 CE LYS A 7 -5.102 5.268 -11.418 1.00 21.33 C ATOM 93 NZ LYS A 7 -5.017 6.696 -11.829 1.00 45.24 N ATOM 0 H LYS A 7 -6.339 0.760 -8.739 1.00 13.45 H new ATOM 0 HA LYS A 7 -4.614 1.788 -10.628 1.00 63.10 H new ATOM 0 HB2 LYS A 7 -6.947 2.623 -9.120 1.00 74.53 H new ATOM 0 HB3 LYS A 7 -5.832 3.967 -9.257 1.00 74.53 H new ATOM 0 HG2 LYS A 7 -5.984 2.694 -11.826 1.00 4.33 H new ATOM 0 HG3 LYS A 7 -7.621 2.912 -11.238 1.00 4.33 H new ATOM 0 HD2 LYS A 7 -6.924 4.892 -12.491 1.00 44.34 H new ATOM 0 HD3 LYS A 7 -7.160 5.312 -10.806 1.00 44.34 H new ATOM 0 HE2 LYS A 7 -4.724 5.160 -10.401 1.00 21.33 H new ATOM 0 HE3 LYS A 7 -4.461 4.666 -12.062 1.00 21.33 H new ATOM 0 HZ1 LYS A 7 -4.023 6.950 -11.998 1.00 45.24 H new ATOM 0 HZ2 LYS A 7 -5.564 6.839 -12.702 1.00 45.24 H new ATOM 0 HZ3 LYS A 7 -5.405 7.298 -11.075 1.00 45.24 H new ATOM 107 N CYS A 8 -2.966 3.458 -9.636 1.00 22.12 N ATOM 108 CA CYS A 8 -1.817 4.148 -9.061 1.00 73.12 C ATOM 109 C CYS A 8 -1.968 5.660 -9.196 1.00 41.44 C ATOM 110 O CYS A 8 -2.805 6.146 -9.958 1.00 23.31 O ATOM 111 CB CYS A 8 -0.527 3.690 -9.744 1.00 21.23 C ATOM 112 SG CYS A 8 -0.388 1.884 -9.937 1.00 34.35 S ATOM 0 H CYS A 8 -3.085 3.601 -10.639 1.00 22.12 H new ATOM 0 HA CYS A 8 -1.767 3.899 -8.001 1.00 73.12 H new ATOM 0 HB2 CYS A 8 -0.464 4.156 -10.728 1.00 21.23 H new ATOM 0 HB3 CYS A 8 0.325 4.049 -9.166 1.00 21.23 H new ATOM 117 N ASP A 9 -1.152 6.399 -8.453 1.00 0.23 N ATOM 118 CA ASP A 9 -1.193 7.856 -8.490 1.00 2.51 C ATOM 119 C ASP A 9 -0.912 8.372 -9.898 1.00 15.21 C ATOM 120 O ASP A 9 -1.189 9.529 -10.213 1.00 34.30 O ATOM 121 CB ASP A 9 -0.177 8.442 -7.507 1.00 71.34 C ATOM 122 CG ASP A 9 -0.538 8.155 -6.063 1.00 4.21 C ATOM 123 OD1 ASP A 9 -1.716 8.347 -5.697 1.00 23.03 O ATOM 124 OD2 ASP A 9 0.359 7.740 -5.298 1.00 52.24 O ATOM 0 H ASP A 9 -0.454 6.013 -7.817 1.00 0.23 H new ATOM 0 HA ASP A 9 -2.194 8.174 -8.198 1.00 2.51 H new ATOM 0 HB2 ASP A 9 0.810 8.031 -7.721 1.00 71.34 H new ATOM 0 HB3 ASP A 9 -0.112 9.520 -7.655 1.00 71.34 H new ATOM 129 N GLY A 10 -0.360 7.505 -10.741 1.00 43.43 N ATOM 130 CA GLY A 10 -0.050 7.892 -12.105 1.00 42.22 C ATOM 131 C GLY A 10 1.434 8.112 -12.323 1.00 21.24 C ATOM 132 O GLY A 10 2.163 7.179 -12.661 1.00 42.01 O ATOM 0 H GLY A 10 -0.122 6.542 -10.504 1.00 43.43 H new ATOM 0 HA2 GLY A 10 -0.404 7.119 -12.788 1.00 42.22 H new ATOM 0 HA3 GLY A 10 -0.590 8.806 -12.351 1.00 42.22 H new ATOM 136 N ILE A 11 1.882 9.348 -12.130 1.00 21.24 N ATOM 137 CA ILE A 11 3.289 9.686 -12.307 1.00 53.45 C ATOM 138 C ILE A 11 4.174 8.867 -11.375 1.00 34.25 C ATOM 139 O ILE A 11 5.377 8.737 -11.599 1.00 43.24 O ATOM 140 CB ILE A 11 3.543 11.184 -12.054 1.00 45.04 C ATOM 141 CG1 ILE A 11 3.143 11.557 -10.626 1.00 5.45 C ATOM 142 CG2 ILE A 11 2.779 12.029 -13.062 1.00 51.22 C ATOM 143 CD1 ILE A 11 4.301 12.044 -9.782 1.00 13.13 C ATOM 0 H ILE A 11 1.291 10.132 -11.851 1.00 21.24 H new ATOM 0 HA ILE A 11 3.542 9.452 -13.341 1.00 53.45 H new ATOM 0 HB ILE A 11 4.608 11.382 -12.177 1.00 45.04 H new ATOM 0 HG12 ILE A 11 2.379 12.333 -10.662 1.00 5.45 H new ATOM 0 HG13 ILE A 11 2.693 10.689 -10.145 1.00 5.45 H new ATOM 0 HG21 ILE A 11 2.969 13.085 -12.870 1.00 51.22 H new ATOM 0 HG22 ILE A 11 3.108 11.779 -14.070 1.00 51.22 H new ATOM 0 HG23 ILE A 11 1.711 11.830 -12.969 1.00 51.22 H new ATOM 0 HD11 ILE A 11 3.944 12.291 -8.782 1.00 13.13 H new ATOM 0 HD12 ILE A 11 5.057 11.261 -9.715 1.00 13.13 H new ATOM 0 HD13 ILE A 11 4.737 12.931 -10.240 1.00 13.13 H new ATOM 155 N ILE A 12 3.569 8.314 -10.328 1.00 50.43 N ATOM 156 CA ILE A 12 4.302 7.505 -9.363 1.00 33.31 C ATOM 157 C ILE A 12 4.064 6.017 -9.600 1.00 14.22 C ATOM 158 O ILE A 12 3.013 5.483 -9.247 1.00 63.41 O ATOM 159 CB ILE A 12 3.902 7.853 -7.917 1.00 13.10 C ATOM 160 CG1 ILE A 12 4.018 9.361 -7.682 1.00 21.53 C ATOM 161 CG2 ILE A 12 4.770 7.089 -6.929 1.00 34.35 C ATOM 162 CD1 ILE A 12 3.591 9.791 -6.296 1.00 22.52 C ATOM 0 H ILE A 12 2.574 8.412 -10.127 1.00 50.43 H new ATOM 0 HA ILE A 12 5.360 7.729 -9.503 1.00 33.31 H new ATOM 0 HB ILE A 12 2.864 7.559 -7.762 1.00 13.10 H new ATOM 0 HG12 ILE A 12 5.051 9.668 -7.847 1.00 21.53 H new ATOM 0 HG13 ILE A 12 3.409 9.883 -8.420 1.00 21.53 H new ATOM 0 HG21 ILE A 12 4.475 7.346 -5.911 1.00 34.35 H new ATOM 0 HG22 ILE A 12 4.642 6.018 -7.085 1.00 34.35 H new ATOM 0 HG23 ILE A 12 5.816 7.355 -7.082 1.00 34.35 H new ATOM 0 HD11 ILE A 12 3.700 10.871 -6.201 1.00 22.52 H new ATOM 0 HD12 ILE A 12 2.549 9.515 -6.134 1.00 22.52 H new ATOM 0 HD13 ILE A 12 4.216 9.296 -5.553 1.00 22.52 H new ATOM 174 N ASN A 13 5.048 5.354 -10.198 1.00 73.03 N ATOM 175 CA ASN A 13 4.946 3.927 -10.481 1.00 60.14 C ATOM 176 C ASN A 13 5.473 3.101 -9.312 1.00 11.44 C ATOM 177 O ASN A 13 6.006 2.008 -9.501 1.00 55.44 O ATOM 178 CB ASN A 13 5.722 3.582 -11.754 1.00 70.31 C ATOM 179 CG ASN A 13 5.150 4.262 -12.983 1.00 14.13 C ATOM 180 OD1 ASN A 13 4.615 3.606 -13.877 1.00 12.24 O ATOM 181 ND2 ASN A 13 5.260 5.585 -13.032 1.00 22.51 N ATOM 0 H ASN A 13 5.925 5.782 -10.496 1.00 73.03 H new ATOM 0 HA ASN A 13 3.893 3.686 -10.628 1.00 60.14 H new ATOM 0 HB2 ASN A 13 6.764 3.876 -11.632 1.00 70.31 H new ATOM 0 HB3 ASN A 13 5.711 2.502 -11.901 1.00 70.31 H new ATOM 0 HD21 ASN A 13 4.893 6.098 -13.834 1.00 22.51 H new ATOM 0 HD22 ASN A 13 5.711 6.088 -12.268 1.00 22.51 H new ATOM 188 N GLN A 14 5.319 3.633 -8.103 1.00 22.51 N ATOM 189 CA GLN A 14 5.780 2.945 -6.903 1.00 34.44 C ATOM 190 C GLN A 14 4.770 1.891 -6.458 1.00 44.10 C ATOM 191 O GLN A 14 4.111 2.043 -5.429 1.00 25.52 O ATOM 192 CB GLN A 14 6.018 3.949 -5.773 1.00 75.43 C ATOM 193 CG GLN A 14 7.051 3.489 -4.758 1.00 20.51 C ATOM 194 CD GLN A 14 8.463 3.886 -5.141 1.00 51.02 C ATOM 195 OE1 GLN A 14 8.999 4.875 -4.641 1.00 50.42 O ATOM 196 NE2 GLN A 14 9.074 3.115 -6.033 1.00 31.21 N ATOM 0 H GLN A 14 4.879 4.537 -7.929 1.00 22.51 H new ATOM 0 HA GLN A 14 6.719 2.445 -7.139 1.00 34.44 H new ATOM 0 HB2 GLN A 14 6.340 4.897 -6.203 1.00 75.43 H new ATOM 0 HB3 GLN A 14 5.075 4.136 -5.260 1.00 75.43 H new ATOM 0 HG2 GLN A 14 6.810 3.913 -3.783 1.00 20.51 H new ATOM 0 HG3 GLN A 14 6.997 2.405 -4.656 1.00 20.51 H new ATOM 0 HE21 GLN A 14 8.592 2.305 -6.422 1.00 31.21 H new ATOM 0 HE22 GLN A 14 10.025 3.333 -6.329 1.00 31.21 H new ATOM 205 N CYS A 15 4.654 0.823 -7.240 1.00 52.33 N ATOM 206 CA CYS A 15 3.724 -0.256 -6.929 1.00 4.24 C ATOM 207 C CYS A 15 4.475 -1.516 -6.509 1.00 64.33 C ATOM 208 O CYS A 15 5.039 -2.224 -7.345 1.00 53.21 O ATOM 209 CB CYS A 15 2.836 -0.557 -8.137 1.00 53.41 C ATOM 210 SG CYS A 15 1.327 -1.495 -7.735 1.00 70.23 S ATOM 0 H CYS A 15 5.193 0.682 -8.094 1.00 52.33 H new ATOM 0 HA CYS A 15 3.097 0.067 -6.098 1.00 4.24 H new ATOM 0 HB2 CYS A 15 2.551 0.384 -8.609 1.00 53.41 H new ATOM 0 HB3 CYS A 15 3.416 -1.118 -8.870 1.00 53.41 H new ATOM 215 N CYS A 16 4.479 -1.791 -5.209 1.00 72.33 N ATOM 216 CA CYS A 16 5.160 -2.965 -4.677 1.00 72.53 C ATOM 217 C CYS A 16 4.806 -4.212 -5.484 1.00 15.43 C ATOM 218 O CYS A 16 5.640 -4.752 -6.210 1.00 1.30 O ATOM 219 CB CYS A 16 4.790 -3.173 -3.207 1.00 75.45 C ATOM 220 SG CYS A 16 5.770 -2.171 -2.045 1.00 2.03 S ATOM 0 H CYS A 16 4.018 -1.216 -4.504 1.00 72.33 H new ATOM 0 HA CYS A 16 6.234 -2.797 -4.754 1.00 72.53 H new ATOM 0 HB2 CYS A 16 3.734 -2.937 -3.072 1.00 75.45 H new ATOM 0 HB3 CYS A 16 4.916 -4.227 -2.957 1.00 75.45 H new ATOM 225 N ASP A 17 3.563 -4.662 -5.350 1.00 71.04 N ATOM 226 CA ASP A 17 3.097 -5.843 -6.067 1.00 71.51 C ATOM 227 C ASP A 17 1.956 -5.489 -7.015 1.00 54.12 C ATOM 228 O ASP A 17 1.305 -4.452 -6.882 1.00 34.40 O ATOM 229 CB ASP A 17 2.641 -6.918 -5.079 1.00 74.54 C ATOM 230 CG ASP A 17 3.101 -6.636 -3.663 1.00 12.12 C ATOM 231 OD1 ASP A 17 2.439 -5.832 -2.974 1.00 0.12 O ATOM 232 OD2 ASP A 17 4.123 -7.218 -3.243 1.00 62.14 O ATOM 0 H ASP A 17 2.861 -4.227 -4.752 1.00 71.04 H new ATOM 0 HA ASP A 17 3.928 -6.231 -6.657 1.00 71.51 H new ATOM 0 HB2 ASP A 17 1.553 -6.986 -5.098 1.00 74.54 H new ATOM 0 HB3 ASP A 17 3.027 -7.887 -5.397 1.00 74.54 H new ATOM 237 N PRO A 18 1.707 -6.368 -7.997 1.00 34.20 N ATOM 238 CA PRO A 18 2.475 -7.605 -8.166 1.00 2.03 C ATOM 239 C PRO A 18 3.903 -7.341 -8.631 1.00 22.10 C ATOM 240 O PRO A 18 4.858 -7.874 -8.066 1.00 63.22 O ATOM 241 CB PRO A 18 1.694 -8.364 -9.241 1.00 61.12 C ATOM 242 CG PRO A 18 0.981 -7.306 -10.009 1.00 53.44 C ATOM 243 CD PRO A 18 0.656 -6.223 -9.018 1.00 52.52 C ATOM 0 HA PRO A 18 2.578 -8.152 -7.229 1.00 2.03 H new ATOM 0 HB2 PRO A 18 2.361 -8.938 -9.884 1.00 61.12 H new ATOM 0 HB3 PRO A 18 0.993 -9.071 -8.796 1.00 61.12 H new ATOM 0 HG2 PRO A 18 1.605 -6.922 -10.816 1.00 53.44 H new ATOM 0 HG3 PRO A 18 0.074 -7.701 -10.467 1.00 53.44 H new ATOM 0 HD2 PRO A 18 0.678 -5.236 -9.480 1.00 52.52 H new ATOM 0 HD3 PRO A 18 -0.339 -6.354 -8.592 1.00 52.52 H new ATOM 251 N TRP A 19 4.041 -6.516 -9.662 1.00 42.13 N ATOM 252 CA TRP A 19 5.354 -6.181 -10.203 1.00 30.22 C ATOM 253 C TRP A 19 5.527 -4.671 -10.316 1.00 41.40 C ATOM 254 O TRP A 19 5.951 -4.011 -9.366 1.00 31.32 O ATOM 255 CB TRP A 19 5.545 -6.833 -11.573 1.00 63.12 C ATOM 256 CG TRP A 19 6.062 -8.238 -11.496 1.00 13.02 C ATOM 257 CD1 TRP A 19 5.413 -9.373 -11.891 1.00 15.34 C ATOM 258 CD2 TRP A 19 7.334 -8.657 -10.991 1.00 3.53 C ATOM 259 NE1 TRP A 19 6.205 -10.472 -11.661 1.00 51.44 N ATOM 260 CE2 TRP A 19 7.389 -10.059 -11.111 1.00 23.03 C ATOM 261 CE3 TRP A 19 8.433 -7.983 -10.451 1.00 24.32 C ATOM 262 CZ2 TRP A 19 8.499 -10.797 -10.709 1.00 64.21 C ATOM 263 CZ3 TRP A 19 9.534 -8.717 -10.052 1.00 63.44 C ATOM 264 CH2 TRP A 19 9.561 -10.112 -10.184 1.00 22.22 C ATOM 0 H TRP A 19 3.260 -6.066 -10.141 1.00 42.13 H new ATOM 0 HA TRP A 19 6.110 -6.564 -9.518 1.00 30.22 H new ATOM 0 HB2 TRP A 19 4.593 -6.833 -12.103 1.00 63.12 H new ATOM 0 HB3 TRP A 19 6.238 -6.230 -12.161 1.00 63.12 H new ATOM 0 HD1 TRP A 19 4.423 -9.402 -12.321 1.00 15.34 H new ATOM 0 HE1 TRP A 19 5.952 -11.439 -11.867 1.00 51.44 H new ATOM 0 HE3 TRP A 19 8.422 -6.908 -10.347 1.00 24.32 H new ATOM 0 HZ2 TRP A 19 8.521 -11.872 -10.808 1.00 64.21 H new ATOM 0 HZ3 TRP A 19 10.388 -8.207 -9.631 1.00 63.44 H new ATOM 0 HH2 TRP A 19 10.437 -10.657 -9.865 1.00 22.22 H new ATOM 275 N LEU A 20 5.197 -4.128 -11.482 1.00 52.55 N ATOM 276 CA LEU A 20 5.316 -2.693 -11.719 1.00 53.05 C ATOM 277 C LEU A 20 3.985 -2.104 -12.176 1.00 73.43 C ATOM 278 O LEU A 20 3.093 -2.829 -12.620 1.00 11.43 O ATOM 279 CB LEU A 20 6.395 -2.417 -12.768 1.00 30.02 C ATOM 280 CG LEU A 20 5.957 -2.533 -14.228 1.00 64.23 C ATOM 281 CD1 LEU A 20 7.077 -2.090 -15.158 1.00 33.43 C ATOM 282 CD2 LEU A 20 5.531 -3.959 -14.545 1.00 60.15 C ATOM 0 H LEU A 20 4.845 -4.659 -12.278 1.00 52.55 H new ATOM 0 HA LEU A 20 5.600 -2.217 -10.780 1.00 53.05 H new ATOM 0 HB2 LEU A 20 6.783 -1.412 -12.605 1.00 30.02 H new ATOM 0 HB3 LEU A 20 7.221 -3.109 -12.601 1.00 30.02 H new ATOM 0 HG LEU A 20 5.101 -1.876 -14.384 1.00 64.23 H new ATOM 0 HD11 LEU A 20 6.747 -2.179 -16.193 1.00 33.43 H new ATOM 0 HD12 LEU A 20 7.335 -1.052 -14.948 1.00 33.43 H new ATOM 0 HD13 LEU A 20 7.952 -2.721 -15.000 1.00 33.43 H new ATOM 0 HD21 LEU A 20 5.222 -4.023 -15.588 1.00 60.15 H new ATOM 0 HD22 LEU A 20 6.368 -4.636 -14.372 1.00 60.15 H new ATOM 0 HD23 LEU A 20 4.697 -4.241 -13.902 1.00 60.15 H new ATOM 294 N CYS A 21 3.858 -0.786 -12.067 1.00 70.21 N ATOM 295 CA CYS A 21 2.637 -0.099 -12.470 1.00 42.21 C ATOM 296 C CYS A 21 2.737 0.386 -13.914 1.00 2.14 C ATOM 297 O CYS A 21 3.417 1.371 -14.204 1.00 62.14 O ATOM 298 CB CYS A 21 2.363 1.085 -11.541 1.00 10.13 C ATOM 299 SG CYS A 21 0.668 1.744 -11.655 1.00 64.44 S ATOM 0 H CYS A 21 4.586 -0.172 -11.703 1.00 70.21 H new ATOM 0 HA CYS A 21 1.811 -0.807 -12.399 1.00 42.21 H new ATOM 0 HB2 CYS A 21 2.553 0.778 -10.513 1.00 10.13 H new ATOM 0 HB3 CYS A 21 3.068 1.884 -11.771 1.00 10.13 H new ATOM 304 N THR A 22 2.054 -0.312 -14.815 1.00 65.45 N ATOM 305 CA THR A 22 2.067 0.045 -16.228 1.00 55.23 C ATOM 306 C THR A 22 0.680 -0.100 -16.844 1.00 73.41 C ATOM 307 O THR A 22 0.001 -1.113 -16.672 1.00 61.23 O ATOM 308 CB THR A 22 3.061 -0.825 -17.020 1.00 2.14 C ATOM 309 OG1 THR A 22 4.392 -0.322 -16.854 1.00 54.31 O ATOM 310 CG2 THR A 22 2.703 -0.848 -18.498 1.00 33.32 C ATOM 0 H THR A 22 1.485 -1.128 -14.591 1.00 65.45 H new ATOM 0 HA THR A 22 2.382 1.087 -16.287 1.00 55.23 H new ATOM 0 HB THR A 22 3.006 -1.843 -16.634 1.00 2.14 H new ATOM 0 HG1 THR A 22 4.430 0.244 -16.055 1.00 54.31 H new ATOM 0 HG21 THR A 22 3.419 -1.469 -19.036 1.00 33.32 H new ATOM 0 HG22 THR A 22 1.701 -1.258 -18.623 1.00 33.32 H new ATOM 0 HG23 THR A 22 2.732 0.167 -18.895 1.00 33.32 H new ATOM 318 N PRO A 23 0.247 0.934 -17.580 1.00 74.11 N ATOM 319 CA PRO A 23 1.045 2.145 -17.791 1.00 64.20 C ATOM 320 C PRO A 23 1.181 2.978 -16.521 1.00 51.44 C ATOM 321 O PRO A 23 0.532 2.719 -15.508 1.00 12.53 O ATOM 322 CB PRO A 23 0.253 2.912 -18.852 1.00 51.13 C ATOM 323 CG PRO A 23 -1.151 2.439 -18.693 1.00 23.13 C ATOM 324 CD PRO A 23 -1.057 1.001 -18.262 1.00 44.24 C ATOM 0 HA PRO A 23 2.067 1.913 -18.089 1.00 64.20 H new ATOM 0 HB2 PRO A 23 0.327 3.989 -18.700 1.00 51.13 H new ATOM 0 HB3 PRO A 23 0.629 2.705 -19.854 1.00 51.13 H new ATOM 0 HG2 PRO A 23 -1.682 3.035 -17.951 1.00 23.13 H new ATOM 0 HG3 PRO A 23 -1.702 2.531 -19.629 1.00 23.13 H new ATOM 0 HD2 PRO A 23 -1.874 0.727 -17.595 1.00 44.24 H new ATOM 0 HD3 PRO A 23 -1.100 0.322 -19.114 1.00 44.24 H new ATOM 332 N PRO A 24 2.044 4.004 -16.575 1.00 73.11 N ATOM 333 CA PRO A 24 2.284 4.897 -15.438 1.00 14.03 C ATOM 334 C PRO A 24 1.086 5.793 -15.141 1.00 74.23 C ATOM 335 O PRO A 24 0.267 5.483 -14.275 1.00 52.32 O ATOM 336 CB PRO A 24 3.480 5.737 -15.892 1.00 72.03 C ATOM 337 CG PRO A 24 3.414 5.715 -17.380 1.00 42.25 C ATOM 338 CD PRO A 24 2.851 4.371 -17.751 1.00 22.14 C ATOM 0 HA PRO A 24 2.460 4.343 -14.516 1.00 14.03 H new ATOM 0 HB2 PRO A 24 3.418 6.755 -15.508 1.00 72.03 H new ATOM 0 HB3 PRO A 24 4.419 5.317 -15.531 1.00 72.03 H new ATOM 0 HG2 PRO A 24 2.781 6.520 -17.754 1.00 42.25 H new ATOM 0 HG3 PRO A 24 4.403 5.858 -17.816 1.00 42.25 H new ATOM 0 HD2 PRO A 24 2.244 4.425 -18.654 1.00 22.14 H new ATOM 0 HD3 PRO A 24 3.640 3.643 -17.940 1.00 22.14 H new ATOM 346 N ILE A 25 0.989 6.903 -15.865 1.00 63.22 N ATOM 347 CA ILE A 25 -0.110 7.842 -15.680 1.00 60.10 C ATOM 348 C ILE A 25 -1.454 7.177 -15.959 1.00 2.13 C ATOM 349 O ILE A 25 -1.796 6.905 -17.110 1.00 13.42 O ATOM 350 CB ILE A 25 0.041 9.072 -16.594 1.00 53.21 C ATOM 351 CG1 ILE A 25 1.487 9.571 -16.580 1.00 62.24 C ATOM 352 CG2 ILE A 25 -0.910 10.177 -16.157 1.00 31.52 C ATOM 353 CD1 ILE A 25 1.678 10.891 -17.294 1.00 21.02 C ATOM 0 H ILE A 25 1.659 7.174 -16.585 1.00 63.22 H new ATOM 0 HA ILE A 25 -0.077 8.166 -14.640 1.00 60.10 H new ATOM 0 HB ILE A 25 -0.214 8.782 -17.613 1.00 53.21 H new ATOM 0 HG12 ILE A 25 1.817 9.675 -15.546 1.00 62.24 H new ATOM 0 HG13 ILE A 25 2.126 8.820 -17.044 1.00 62.24 H new ATOM 0 HG21 ILE A 25 -0.791 11.040 -16.813 1.00 31.52 H new ATOM 0 HG22 ILE A 25 -1.937 9.817 -16.214 1.00 31.52 H new ATOM 0 HG23 ILE A 25 -0.684 10.467 -15.131 1.00 31.52 H new ATOM 0 HD11 ILE A 25 2.727 11.183 -17.244 1.00 21.02 H new ATOM 0 HD12 ILE A 25 1.380 10.787 -18.337 1.00 21.02 H new ATOM 0 HD13 ILE A 25 1.065 11.655 -16.816 1.00 21.02 H new ATOM 365 N ILE A 26 -2.211 6.920 -14.898 1.00 34.41 N ATOM 366 CA ILE A 26 -3.519 6.289 -15.029 1.00 12.52 C ATOM 367 C ILE A 26 -3.390 4.850 -15.514 1.00 63.31 C ATOM 368 O ILE A 26 -3.513 4.572 -16.706 1.00 65.13 O ATOM 369 CB ILE A 26 -4.424 7.068 -16.002 1.00 33.12 C ATOM 370 CG1 ILE A 26 -4.381 8.564 -15.687 1.00 2.53 C ATOM 371 CG2 ILE A 26 -5.852 6.547 -15.929 1.00 21.10 C ATOM 372 CD1 ILE A 26 -4.760 8.893 -14.260 1.00 32.34 C ATOM 0 H ILE A 26 -1.942 7.139 -13.939 1.00 34.41 H new ATOM 0 HA ILE A 26 -3.973 6.296 -14.038 1.00 12.52 H new ATOM 0 HB ILE A 26 -4.054 6.919 -17.017 1.00 33.12 H new ATOM 0 HG12 ILE A 26 -3.377 8.939 -15.883 1.00 2.53 H new ATOM 0 HG13 ILE A 26 -5.055 9.089 -16.364 1.00 2.53 H new ATOM 0 HG21 ILE A 26 -6.480 7.107 -16.622 1.00 21.10 H new ATOM 0 HG22 ILE A 26 -5.868 5.491 -16.198 1.00 21.10 H new ATOM 0 HG23 ILE A 26 -6.233 6.669 -14.915 1.00 21.10 H new ATOM 0 HD11 ILE A 26 -4.707 9.971 -14.109 1.00 32.34 H new ATOM 0 HD12 ILE A 26 -5.775 8.548 -14.065 1.00 32.34 H new ATOM 0 HD13 ILE A 26 -4.071 8.397 -13.577 1.00 32.34 H new ATOM 384 N GLY A 27 -3.142 3.936 -14.580 1.00 72.13 N ATOM 385 CA GLY A 27 -3.002 2.535 -14.932 1.00 41.00 C ATOM 386 C GLY A 27 -2.990 1.630 -13.716 1.00 2.31 C ATOM 387 O GLY A 27 -3.132 2.096 -12.585 1.00 55.11 O ATOM 0 H GLY A 27 -3.036 4.141 -13.586 1.00 72.13 H new ATOM 0 HA2 GLY A 27 -3.822 2.245 -15.589 1.00 41.00 H new ATOM 0 HA3 GLY A 27 -2.079 2.395 -15.494 1.00 41.00 H new ATOM 391 N PHE A 28 -2.821 0.333 -13.947 1.00 63.33 N ATOM 392 CA PHE A 28 -2.793 -0.640 -12.861 1.00 74.35 C ATOM 393 C PHE A 28 -1.578 -1.555 -12.981 1.00 43.21 C ATOM 394 O PHE A 28 -1.234 -2.011 -14.072 1.00 54.22 O ATOM 395 CB PHE A 28 -4.076 -1.475 -12.864 1.00 23.01 C ATOM 396 CG PHE A 28 -5.295 -0.699 -13.273 1.00 32.22 C ATOM 397 CD1 PHE A 28 -5.622 -0.552 -14.611 1.00 41.42 C ATOM 398 CD2 PHE A 28 -6.115 -0.118 -12.319 1.00 21.11 C ATOM 399 CE1 PHE A 28 -6.743 0.162 -14.990 1.00 40.50 C ATOM 400 CE2 PHE A 28 -7.238 0.597 -12.692 1.00 24.33 C ATOM 401 CZ PHE A 28 -7.553 0.736 -14.029 1.00 45.32 C ATOM 0 H PHE A 28 -2.701 -0.069 -14.877 1.00 63.33 H new ATOM 0 HA PHE A 28 -2.723 -0.095 -11.920 1.00 74.35 H new ATOM 0 HB2 PHE A 28 -3.949 -2.320 -13.541 1.00 23.01 H new ATOM 0 HB3 PHE A 28 -4.235 -1.887 -11.867 1.00 23.01 H new ATOM 0 HD1 PHE A 28 -4.994 -1.000 -15.367 1.00 41.42 H new ATOM 0 HD2 PHE A 28 -5.874 -0.225 -11.272 1.00 21.11 H new ATOM 0 HE1 PHE A 28 -6.986 0.271 -16.037 1.00 40.50 H new ATOM 0 HE2 PHE A 28 -7.868 1.046 -11.939 1.00 24.33 H new ATOM 0 HZ PHE A 28 -8.431 1.292 -14.323 1.00 45.32 H new ATOM 411 N CYS A 29 -0.930 -1.818 -11.851 1.00 63.24 N ATOM 412 CA CYS A 29 0.248 -2.677 -11.827 1.00 44.23 C ATOM 413 C CYS A 29 -0.149 -4.148 -11.903 1.00 72.13 C ATOM 414 O CYS A 29 -1.001 -4.613 -11.144 1.00 4.30 O ATOM 415 CB CYS A 29 1.065 -2.423 -10.558 1.00 54.45 C ATOM 416 SG CYS A 29 0.104 -2.559 -9.017 1.00 1.04 S ATOM 0 H CYS A 29 -1.201 -1.448 -10.940 1.00 63.24 H new ATOM 0 HA CYS A 29 0.858 -2.438 -12.698 1.00 44.23 H new ATOM 0 HB2 CYS A 29 1.891 -3.133 -10.522 1.00 54.45 H new ATOM 0 HB3 CYS A 29 1.503 -1.426 -10.614 1.00 54.45 H new ATOM 421 N LEU A 30 0.473 -4.876 -12.824 1.00 73.20 N ATOM 422 CA LEU A 30 0.185 -6.296 -13.000 1.00 11.51 C ATOM 423 C LEU A 30 1.466 -7.084 -13.249 1.00 65.21 C ATOM 424 O LEU A 30 2.371 -6.616 -13.941 1.00 32.43 O ATOM 425 CB LEU A 30 -0.787 -6.499 -14.164 1.00 1.43 C ATOM 426 CG LEU A 30 -0.434 -5.779 -15.466 1.00 15.42 C ATOM 427 CD1 LEU A 30 0.545 -6.605 -16.285 1.00 34.42 C ATOM 428 CD2 LEU A 30 -1.692 -5.486 -16.271 1.00 33.21 C ATOM 0 H LEU A 30 1.180 -4.507 -13.460 1.00 73.20 H new ATOM 0 HA LEU A 30 -0.274 -6.665 -12.083 1.00 11.51 H new ATOM 0 HB2 LEU A 30 -0.858 -7.567 -14.370 1.00 1.43 H new ATOM 0 HB3 LEU A 30 -1.776 -6.170 -13.847 1.00 1.43 H new ATOM 0 HG LEU A 30 0.043 -4.831 -15.217 1.00 15.42 H new ATOM 0 HD11 LEU A 30 0.784 -6.076 -17.208 1.00 34.42 H new ATOM 0 HD12 LEU A 30 1.458 -6.763 -15.710 1.00 34.42 H new ATOM 0 HD13 LEU A 30 0.096 -7.569 -16.525 1.00 34.42 H new ATOM 0 HD21 LEU A 30 -1.422 -4.973 -17.194 1.00 33.21 H new ATOM 0 HD22 LEU A 30 -2.197 -6.422 -16.510 1.00 33.21 H new ATOM 0 HD23 LEU A 30 -2.359 -4.853 -15.686 1.00 33.21 H new TER 440 LEU A 30