USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=4 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+ -143:sc= 0.381 (180deg=0.145) USER MOD Single : A 4 HIS : no HD1:sc= -1.23 X(o=-1.2,f=-1.6) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.424) USER MOD Single : A 13 ASN : amide:sc= -0.514 K(o=-0.51,f=-0.0094) USER MOD Single : A 14 GLN : amide:sc= -3.75! K(o=-3.8!,f=-0.56) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.030 0.412 -0.161 1.00 30.43 N ATOM 2 CA CYS A 1 2.590 -0.046 -1.427 1.00 13.23 C ATOM 3 C CYS A 1 1.613 0.198 -2.573 1.00 53.42 C ATOM 4 O CYS A 1 1.331 -0.702 -3.364 1.00 60.25 O ATOM 5 CB CYS A 1 2.938 -1.533 -1.347 1.00 33.53 C ATOM 6 SG CYS A 1 1.644 -2.559 -0.577 1.00 73.45 S ATOM 0 H1 CYS A 1 2.784 0.827 0.423 1.00 30.43 H new ATOM 0 H2 CYS A 1 1.300 1.130 -0.344 1.00 30.43 H new ATOM 0 H3 CYS A 1 1.606 -0.393 0.342 1.00 30.43 H new ATOM 0 HA CYS A 1 3.500 0.523 -1.620 1.00 13.23 H new ATOM 0 HB2 CYS A 1 3.131 -1.905 -2.353 1.00 33.53 H new ATOM 0 HB3 CYS A 1 3.863 -1.649 -0.782 1.00 33.53 H new ATOM 11 N ILE A 2 1.100 1.421 -2.656 1.00 11.32 N ATOM 12 CA ILE A 2 0.156 1.784 -3.706 1.00 0.13 C ATOM 13 C ILE A 2 -1.130 0.973 -3.593 1.00 33.03 C ATOM 14 O ILE A 2 -1.143 -0.230 -3.853 1.00 5.22 O ATOM 15 CB ILE A 2 0.762 1.572 -5.106 1.00 22.05 C ATOM 16 CG1 ILE A 2 2.092 2.319 -5.228 1.00 21.42 C ATOM 17 CG2 ILE A 2 -0.211 2.033 -6.180 1.00 13.53 C ATOM 18 CD1 ILE A 2 1.973 3.807 -4.988 1.00 45.41 C ATOM 0 H ILE A 2 1.322 2.177 -2.009 1.00 11.32 H new ATOM 0 HA ILE A 2 -0.071 2.842 -3.574 1.00 0.13 H new ATOM 0 HB ILE A 2 0.950 0.508 -5.247 1.00 22.05 H new ATOM 0 HG12 ILE A 2 2.802 1.900 -4.515 1.00 21.42 H new ATOM 0 HG13 ILE A 2 2.504 2.151 -6.223 1.00 21.42 H new ATOM 0 HG21 ILE A 2 0.232 1.877 -7.164 1.00 13.53 H new ATOM 0 HG22 ILE A 2 -1.136 1.461 -6.103 1.00 13.53 H new ATOM 0 HG23 ILE A 2 -0.428 3.093 -6.044 1.00 13.53 H new ATOM 0 HD11 ILE A 2 2.954 4.272 -5.091 1.00 45.41 H new ATOM 0 HD12 ILE A 2 1.288 4.240 -5.718 1.00 45.41 H new ATOM 0 HD13 ILE A 2 1.591 3.984 -3.983 1.00 45.41 H new ATOM 30 N ALA A 3 -2.212 1.640 -3.205 1.00 10.43 N ATOM 31 CA ALA A 3 -3.505 0.983 -3.061 1.00 61.32 C ATOM 32 C ALA A 3 -3.985 0.418 -4.394 1.00 44.20 C ATOM 33 O ALA A 3 -3.511 0.821 -5.457 1.00 11.30 O ATOM 34 CB ALA A 3 -4.531 1.954 -2.497 1.00 33.21 C ATOM 0 H ALA A 3 -2.219 2.636 -2.985 1.00 10.43 H new ATOM 0 HA ALA A 3 -3.387 0.152 -2.365 1.00 61.32 H new ATOM 0 HB1 ALA A 3 -5.492 1.449 -2.395 1.00 33.21 H new ATOM 0 HB2 ALA A 3 -4.200 2.306 -1.520 1.00 33.21 H new ATOM 0 HB3 ALA A 3 -4.637 2.804 -3.172 1.00 33.21 H new ATOM 40 N HIS A 4 -4.927 -0.518 -4.331 1.00 4.45 N ATOM 41 CA HIS A 4 -5.470 -1.138 -5.533 1.00 54.25 C ATOM 42 C HIS A 4 -5.894 -0.079 -6.547 1.00 4.21 C ATOM 43 O HIS A 4 -6.745 0.764 -6.261 1.00 22.45 O ATOM 44 CB HIS A 4 -6.663 -2.027 -5.180 1.00 24.32 C ATOM 45 CG HIS A 4 -6.299 -3.467 -4.984 1.00 4.24 C ATOM 46 ND1 HIS A 4 -5.661 -3.935 -3.854 1.00 42.41 N ATOM 47 CD2 HIS A 4 -6.488 -4.544 -5.780 1.00 71.54 C ATOM 48 CE1 HIS A 4 -5.472 -5.237 -3.965 1.00 71.44 C ATOM 49 NE2 HIS A 4 -5.966 -5.632 -5.125 1.00 64.32 N ATOM 0 H HIS A 4 -5.330 -0.863 -3.460 1.00 4.45 H new ATOM 0 HA HIS A 4 -4.688 -1.752 -5.979 1.00 54.25 H new ATOM 0 HB2 HIS A 4 -7.129 -1.651 -4.269 1.00 24.32 H new ATOM 0 HB3 HIS A 4 -7.408 -1.953 -5.973 1.00 24.32 H new ATOM 0 HD2 HIS A 4 -6.962 -4.548 -6.751 1.00 71.54 H new ATOM 0 HE1 HIS A 4 -4.995 -5.871 -3.232 1.00 71.44 H new ATOM 0 HE2 HIS A 4 -5.960 -6.589 -5.477 1.00 64.32 H new ATOM 57 N TYR A 5 -5.294 -0.127 -7.731 1.00 62.11 N ATOM 58 CA TYR A 5 -5.606 0.830 -8.786 1.00 13.03 C ATOM 59 C TYR A 5 -5.290 2.254 -8.340 1.00 12.41 C ATOM 60 O TYR A 5 -5.998 3.198 -8.689 1.00 33.01 O ATOM 61 CB TYR A 5 -7.080 0.723 -9.181 1.00 31.54 C ATOM 62 CG TYR A 5 -7.598 -0.698 -9.206 1.00 51.31 C ATOM 63 CD1 TYR A 5 -6.840 -1.724 -9.756 1.00 32.51 C ATOM 64 CD2 TYR A 5 -8.845 -1.013 -8.682 1.00 14.14 C ATOM 65 CE1 TYR A 5 -7.310 -3.024 -9.782 1.00 44.42 C ATOM 66 CE2 TYR A 5 -9.322 -2.309 -8.702 1.00 71.31 C ATOM 67 CZ TYR A 5 -8.551 -3.311 -9.254 1.00 3.04 C ATOM 68 OH TYR A 5 -9.023 -4.603 -9.277 1.00 64.43 O ATOM 0 H TYR A 5 -4.589 -0.819 -7.984 1.00 62.11 H new ATOM 0 HA TYR A 5 -4.987 0.593 -9.651 1.00 13.03 H new ATOM 0 HB2 TYR A 5 -7.678 1.307 -8.482 1.00 31.54 H new ATOM 0 HB3 TYR A 5 -7.217 1.168 -10.166 1.00 31.54 H new ATOM 0 HD1 TYR A 5 -5.867 -1.503 -10.170 1.00 32.51 H new ATOM 0 HD2 TYR A 5 -9.452 -0.231 -8.251 1.00 14.14 H new ATOM 0 HE1 TYR A 5 -6.708 -3.810 -10.213 1.00 44.42 H new ATOM 0 HE2 TYR A 5 -10.293 -2.537 -8.288 1.00 71.31 H new ATOM 0 HH TYR A 5 -9.911 -4.634 -8.865 1.00 64.43 H new ATOM 78 N GLY A 6 -4.219 2.401 -7.565 1.00 53.44 N ATOM 79 CA GLY A 6 -3.826 3.713 -7.084 1.00 74.11 C ATOM 80 C GLY A 6 -2.710 4.322 -7.908 1.00 43.42 C ATOM 81 O GLY A 6 -2.046 3.628 -8.678 1.00 44.11 O ATOM 0 H GLY A 6 -3.617 1.635 -7.262 1.00 53.44 H new ATOM 0 HA2 GLY A 6 -4.690 4.377 -7.102 1.00 74.11 H new ATOM 0 HA3 GLY A 6 -3.505 3.635 -6.045 1.00 74.11 H new ATOM 85 N LYS A 7 -2.502 5.625 -7.749 1.00 12.01 N ATOM 86 CA LYS A 7 -1.459 6.330 -8.484 1.00 63.41 C ATOM 87 C LYS A 7 -0.074 5.861 -8.047 1.00 53.23 C ATOM 88 O LYS A 7 0.107 5.388 -6.925 1.00 13.21 O ATOM 89 CB LYS A 7 -1.588 7.840 -8.273 1.00 30.24 C ATOM 90 CG LYS A 7 -1.511 8.643 -9.559 1.00 44.04 C ATOM 91 CD LYS A 7 -0.172 9.348 -9.697 1.00 65.21 C ATOM 92 CE LYS A 7 0.006 10.421 -8.634 1.00 34.34 C ATOM 93 NZ LYS A 7 0.892 11.523 -9.100 1.00 53.00 N ATOM 0 H LYS A 7 -3.043 6.215 -7.117 1.00 12.01 H new ATOM 0 HA LYS A 7 -1.582 6.106 -9.544 1.00 63.41 H new ATOM 0 HB2 LYS A 7 -2.537 8.050 -7.780 1.00 30.24 H new ATOM 0 HB3 LYS A 7 -0.799 8.173 -7.599 1.00 30.24 H new ATOM 0 HG2 LYS A 7 -1.665 7.982 -10.412 1.00 44.04 H new ATOM 0 HG3 LYS A 7 -2.315 9.379 -9.578 1.00 44.04 H new ATOM 0 HD2 LYS A 7 0.634 8.619 -9.618 1.00 65.21 H new ATOM 0 HD3 LYS A 7 -0.097 9.799 -10.687 1.00 65.21 H new ATOM 0 HE2 LYS A 7 -0.968 10.828 -8.363 1.00 34.34 H new ATOM 0 HE3 LYS A 7 0.426 9.974 -7.733 1.00 34.34 H new ATOM 0 HZ1 LYS A 7 0.764 12.354 -8.487 1.00 53.00 H new ATOM 0 HZ2 LYS A 7 1.884 11.212 -9.060 1.00 53.00 H new ATOM 0 HZ3 LYS A 7 0.648 11.774 -10.079 1.00 53.00 H new ATOM 107 N CYS A 8 0.900 5.997 -8.940 1.00 63.02 N ATOM 108 CA CYS A 8 2.269 5.589 -8.647 1.00 71.12 C ATOM 109 C CYS A 8 3.210 6.790 -8.664 1.00 61.03 C ATOM 110 O CYS A 8 2.987 7.756 -9.394 1.00 11.33 O ATOM 111 CB CYS A 8 2.740 4.544 -9.660 1.00 73.34 C ATOM 112 SG CYS A 8 3.737 3.202 -8.936 1.00 14.11 S ATOM 0 H CYS A 8 0.767 6.387 -9.873 1.00 63.02 H new ATOM 0 HA CYS A 8 2.285 5.151 -7.649 1.00 71.12 H new ATOM 0 HB2 CYS A 8 1.868 4.111 -10.150 1.00 73.34 H new ATOM 0 HB3 CYS A 8 3.326 5.041 -10.433 1.00 73.34 H new ATOM 117 N ASP A 9 4.262 6.721 -7.856 1.00 44.25 N ATOM 118 CA ASP A 9 5.239 7.802 -7.779 1.00 71.42 C ATOM 119 C ASP A 9 6.183 7.768 -8.977 1.00 72.30 C ATOM 120 O ASP A 9 6.796 8.776 -9.326 1.00 75.32 O ATOM 121 CB ASP A 9 6.040 7.702 -6.480 1.00 33.11 C ATOM 122 CG ASP A 9 5.223 8.094 -5.265 1.00 34.24 C ATOM 123 OD1 ASP A 9 4.728 9.240 -5.227 1.00 25.22 O ATOM 124 OD2 ASP A 9 5.078 7.255 -4.351 1.00 31.33 O ATOM 0 H ASP A 9 4.461 5.929 -7.245 1.00 44.25 H new ATOM 0 HA ASP A 9 4.699 8.749 -7.792 1.00 71.42 H new ATOM 0 HB2 ASP A 9 6.402 6.681 -6.357 1.00 33.11 H new ATOM 0 HB3 ASP A 9 6.918 8.345 -6.547 1.00 33.11 H new ATOM 129 N GLY A 10 6.296 6.600 -9.602 1.00 73.34 N ATOM 130 CA GLY A 10 7.168 6.456 -10.753 1.00 72.25 C ATOM 131 C GLY A 10 8.399 5.627 -10.448 1.00 23.42 C ATOM 132 O GLY A 10 8.474 4.455 -10.819 1.00 23.23 O ATOM 0 H GLY A 10 5.799 5.751 -9.332 1.00 73.34 H new ATOM 0 HA2 GLY A 10 6.614 5.991 -11.569 1.00 72.25 H new ATOM 0 HA3 GLY A 10 7.475 7.443 -11.098 1.00 72.25 H new ATOM 136 N ILE A 11 9.368 6.235 -9.771 1.00 55.44 N ATOM 137 CA ILE A 11 10.602 5.545 -9.417 1.00 55.31 C ATOM 138 C ILE A 11 10.318 4.319 -8.556 1.00 0.54 C ATOM 139 O ILE A 11 11.104 3.372 -8.529 1.00 20.11 O ATOM 140 CB ILE A 11 11.570 6.476 -8.663 1.00 63.45 C ATOM 141 CG1 ILE A 11 13.000 6.280 -9.173 1.00 32.44 C ATOM 142 CG2 ILE A 11 11.495 6.217 -7.166 1.00 45.21 C ATOM 143 CD1 ILE A 11 13.484 4.849 -9.080 1.00 14.40 C ATOM 0 H ILE A 11 9.322 7.204 -9.457 1.00 55.44 H new ATOM 0 HA ILE A 11 11.068 5.230 -10.351 1.00 55.31 H new ATOM 0 HB ILE A 11 11.277 7.509 -8.848 1.00 63.45 H new ATOM 0 HG12 ILE A 11 13.055 6.607 -10.211 1.00 32.44 H new ATOM 0 HG13 ILE A 11 13.672 6.920 -8.601 1.00 32.44 H new ATOM 0 HG21 ILE A 11 12.185 6.882 -6.647 1.00 45.21 H new ATOM 0 HG22 ILE A 11 10.480 6.401 -6.815 1.00 45.21 H new ATOM 0 HG23 ILE A 11 11.767 5.181 -6.962 1.00 45.21 H new ATOM 0 HD11 ILE A 11 14.504 4.785 -9.459 1.00 14.40 H new ATOM 0 HD12 ILE A 11 13.462 4.524 -8.040 1.00 14.40 H new ATOM 0 HD13 ILE A 11 12.835 4.206 -9.675 1.00 14.40 H new ATOM 155 N ILE A 12 9.190 4.344 -7.854 1.00 52.32 N ATOM 156 CA ILE A 12 8.801 3.234 -6.994 1.00 21.40 C ATOM 157 C ILE A 12 7.972 2.209 -7.761 1.00 23.54 C ATOM 158 O ILE A 12 6.764 2.372 -7.927 1.00 65.43 O ATOM 159 CB ILE A 12 7.995 3.721 -5.775 1.00 63.32 C ATOM 160 CG1 ILE A 12 8.750 4.837 -5.050 1.00 62.23 C ATOM 161 CG2 ILE A 12 7.714 2.563 -4.829 1.00 61.12 C ATOM 162 CD1 ILE A 12 8.023 5.368 -3.835 1.00 33.20 C ATOM 0 H ILE A 12 8.530 5.121 -7.864 1.00 52.32 H new ATOM 0 HA ILE A 12 9.722 2.766 -6.646 1.00 21.40 H new ATOM 0 HB ILE A 12 7.042 4.119 -6.123 1.00 63.32 H new ATOM 0 HG12 ILE A 12 9.727 4.464 -4.744 1.00 62.23 H new ATOM 0 HG13 ILE A 12 8.925 5.657 -5.746 1.00 62.23 H new ATOM 0 HG21 ILE A 12 7.144 2.923 -3.973 1.00 61.12 H new ATOM 0 HG22 ILE A 12 7.140 1.798 -5.351 1.00 61.12 H new ATOM 0 HG23 ILE A 12 8.657 2.138 -4.484 1.00 61.12 H new ATOM 0 HD11 ILE A 12 8.617 6.156 -3.371 1.00 33.20 H new ATOM 0 HD12 ILE A 12 7.056 5.772 -4.137 1.00 33.20 H new ATOM 0 HD13 ILE A 12 7.871 4.560 -3.120 1.00 33.20 H new ATOM 174 N ASN A 13 8.630 1.151 -8.224 1.00 23.44 N ATOM 175 CA ASN A 13 7.954 0.097 -8.972 1.00 10.22 C ATOM 176 C ASN A 13 7.374 -0.953 -8.029 1.00 60.03 C ATOM 177 O ASN A 13 6.884 -1.993 -8.470 1.00 3.45 O ATOM 178 CB ASN A 13 8.924 -0.563 -9.954 1.00 11.20 C ATOM 179 CG ASN A 13 9.396 0.394 -11.032 1.00 14.12 C ATOM 180 OD1 ASN A 13 9.006 0.278 -12.194 1.00 4.31 O ATOM 181 ND2 ASN A 13 10.239 1.346 -10.650 1.00 10.13 N ATOM 0 H ASN A 13 9.631 1.001 -8.094 1.00 23.44 H new ATOM 0 HA ASN A 13 7.135 0.550 -9.530 1.00 10.22 H new ATOM 0 HB2 ASN A 13 9.787 -0.944 -9.407 1.00 11.20 H new ATOM 0 HB3 ASN A 13 8.438 -1.420 -10.420 1.00 11.20 H new ATOM 0 HD21 ASN A 13 10.590 2.019 -11.331 1.00 10.13 H new ATOM 0 HD22 ASN A 13 10.535 1.404 -9.676 1.00 10.13 H new ATOM 188 N GLN A 14 7.433 -0.673 -6.731 1.00 41.44 N ATOM 189 CA GLN A 14 6.914 -1.593 -5.727 1.00 72.31 C ATOM 190 C GLN A 14 5.398 -1.470 -5.608 1.00 24.43 C ATOM 191 O GLN A 14 4.882 -0.987 -4.600 1.00 35.32 O ATOM 192 CB GLN A 14 7.568 -1.324 -4.371 1.00 13.52 C ATOM 193 CG GLN A 14 8.969 -1.899 -4.246 1.00 21.23 C ATOM 194 CD GLN A 14 9.937 -1.302 -5.248 1.00 0.31 C ATOM 195 OE1 GLN A 14 10.739 -2.013 -5.854 1.00 2.14 O ATOM 196 NE2 GLN A 14 9.867 0.012 -5.428 1.00 51.03 N ATOM 0 H GLN A 14 7.835 0.184 -6.350 1.00 41.44 H new ATOM 0 HA GLN A 14 7.154 -2.608 -6.042 1.00 72.31 H new ATOM 0 HB2 GLN A 14 7.610 -0.248 -4.205 1.00 13.52 H new ATOM 0 HB3 GLN A 14 6.941 -1.744 -3.585 1.00 13.52 H new ATOM 0 HG2 GLN A 14 9.341 -1.722 -3.237 1.00 21.23 H new ATOM 0 HG3 GLN A 14 8.928 -2.979 -4.386 1.00 21.23 H new ATOM 0 HE21 GLN A 14 9.187 0.563 -4.904 1.00 51.03 H new ATOM 0 HE22 GLN A 14 10.493 0.470 -6.090 1.00 51.03 H new ATOM 205 N CYS A 15 4.691 -1.910 -6.643 1.00 33.11 N ATOM 206 CA CYS A 15 3.234 -1.849 -6.655 1.00 42.04 C ATOM 207 C CYS A 15 2.630 -3.172 -6.192 1.00 43.41 C ATOM 208 O CYS A 15 2.651 -4.165 -6.919 1.00 63.14 O ATOM 209 CB CYS A 15 2.729 -1.509 -8.059 1.00 2.00 C ATOM 210 SG CYS A 15 1.222 -0.486 -8.079 1.00 42.43 S ATOM 0 H CYS A 15 5.103 -2.313 -7.485 1.00 33.11 H new ATOM 0 HA CYS A 15 2.922 -1.066 -5.964 1.00 42.04 H new ATOM 0 HB2 CYS A 15 3.517 -0.986 -8.600 1.00 2.00 H new ATOM 0 HB3 CYS A 15 2.533 -2.436 -8.598 1.00 2.00 H new ATOM 215 N CYS A 16 2.092 -3.176 -4.977 1.00 62.51 N ATOM 216 CA CYS A 16 1.482 -4.375 -4.415 1.00 62.53 C ATOM 217 C CYS A 16 0.497 -4.997 -5.401 1.00 33.24 C ATOM 218 O CYS A 16 0.769 -6.043 -5.991 1.00 2.23 O ATOM 219 CB CYS A 16 0.768 -4.043 -3.104 1.00 12.12 C ATOM 220 SG CYS A 16 1.754 -4.389 -1.612 1.00 11.24 S ATOM 0 H CYS A 16 2.066 -2.362 -4.363 1.00 62.51 H new ATOM 0 HA CYS A 16 2.274 -5.097 -4.216 1.00 62.53 H new ATOM 0 HB2 CYS A 16 0.494 -2.988 -3.109 1.00 12.12 H new ATOM 0 HB3 CYS A 16 -0.160 -4.613 -3.054 1.00 12.12 H new ATOM 225 N ASP A 17 -0.649 -4.347 -5.573 1.00 4.40 N ATOM 226 CA ASP A 17 -1.675 -4.834 -6.487 1.00 63.05 C ATOM 227 C ASP A 17 -2.232 -3.695 -7.336 1.00 22.21 C ATOM 228 O ASP A 17 -2.102 -2.518 -7.001 1.00 1.33 O ATOM 229 CB ASP A 17 -2.806 -5.506 -5.707 1.00 43.04 C ATOM 230 CG ASP A 17 -2.601 -7.001 -5.564 1.00 33.31 C ATOM 231 OD1 ASP A 17 -2.975 -7.743 -6.496 1.00 52.12 O ATOM 232 OD2 ASP A 17 -2.068 -7.430 -4.519 1.00 32.01 O ATOM 0 H ASP A 17 -0.891 -3.481 -5.091 1.00 4.40 H new ATOM 0 HA ASP A 17 -1.217 -5.567 -7.151 1.00 63.05 H new ATOM 0 HB2 ASP A 17 -2.878 -5.056 -4.717 1.00 43.04 H new ATOM 0 HB3 ASP A 17 -3.753 -5.319 -6.212 1.00 43.04 H new ATOM 237 N PRO A 18 -2.867 -4.052 -8.462 1.00 44.14 N ATOM 238 CA PRO A 18 -3.027 -5.450 -8.872 1.00 21.31 C ATOM 239 C PRO A 18 -1.707 -6.084 -9.299 1.00 33.24 C ATOM 240 O PRO A 18 -1.354 -7.171 -8.842 1.00 20.34 O ATOM 241 CB PRO A 18 -3.988 -5.364 -10.060 1.00 43.04 C ATOM 242 CG PRO A 18 -3.794 -3.991 -10.605 1.00 62.13 C ATOM 243 CD PRO A 18 -3.476 -3.117 -9.423 1.00 73.43 C ATOM 0 HA PRO A 18 -3.391 -6.075 -8.056 1.00 21.31 H new ATOM 0 HB2 PRO A 18 -3.761 -6.123 -10.809 1.00 43.04 H new ATOM 0 HB3 PRO A 18 -5.020 -5.524 -9.747 1.00 43.04 H new ATOM 0 HG2 PRO A 18 -2.984 -3.971 -11.334 1.00 62.13 H new ATOM 0 HG3 PRO A 18 -4.692 -3.644 -11.117 1.00 62.13 H new ATOM 0 HD2 PRO A 18 -2.791 -2.313 -9.691 1.00 73.43 H new ATOM 0 HD3 PRO A 18 -4.373 -2.650 -9.016 1.00 73.43 H new ATOM 251 N TRP A 19 -0.983 -5.398 -10.176 1.00 34.44 N ATOM 252 CA TRP A 19 0.298 -5.895 -10.663 1.00 62.34 C ATOM 253 C TRP A 19 1.374 -4.820 -10.559 1.00 41.05 C ATOM 254 O TRP A 19 2.041 -4.692 -9.532 1.00 30.23 O ATOM 255 CB TRP A 19 0.168 -6.366 -12.113 1.00 11.50 C ATOM 256 CG TRP A 19 -0.712 -7.568 -12.270 1.00 73.44 C ATOM 257 CD1 TRP A 19 -2.037 -7.577 -12.601 1.00 52.34 C ATOM 258 CD2 TRP A 19 -0.330 -8.938 -12.102 1.00 13.25 C ATOM 259 NE1 TRP A 19 -2.502 -8.869 -12.648 1.00 41.03 N ATOM 260 CE2 TRP A 19 -1.474 -9.723 -12.346 1.00 51.44 C ATOM 261 CE3 TRP A 19 0.867 -9.578 -11.769 1.00 51.44 C ATOM 262 CZ2 TRP A 19 -1.454 -11.113 -12.268 1.00 4.52 C ATOM 263 CZ3 TRP A 19 0.886 -10.957 -11.691 1.00 75.14 C ATOM 264 CH2 TRP A 19 -0.268 -11.713 -11.940 1.00 51.54 C ATOM 0 H TRP A 19 -1.261 -4.497 -10.564 1.00 34.44 H new ATOM 0 HA TRP A 19 0.593 -6.739 -10.039 1.00 62.34 H new ATOM 0 HB2 TRP A 19 -0.230 -5.551 -12.718 1.00 11.50 H new ATOM 0 HB3 TRP A 19 1.159 -6.597 -12.503 1.00 11.50 H new ATOM 0 HD1 TRP A 19 -2.632 -6.697 -12.797 1.00 52.34 H new ATOM 0 HE1 TRP A 19 -3.458 -9.147 -12.871 1.00 41.03 H new ATOM 0 HE3 TRP A 19 1.762 -9.004 -11.576 1.00 51.44 H new ATOM 0 HZ2 TRP A 19 -2.342 -11.697 -12.459 1.00 4.52 H new ATOM 0 HZ3 TRP A 19 1.806 -11.461 -11.434 1.00 75.14 H new ATOM 0 HH2 TRP A 19 -0.220 -12.790 -11.872 1.00 51.54 H new ATOM 275 N LEU A 20 1.539 -4.049 -11.628 1.00 54.34 N ATOM 276 CA LEU A 20 2.534 -2.983 -11.657 1.00 65.00 C ATOM 277 C LEU A 20 1.921 -1.677 -12.152 1.00 72.31 C ATOM 278 O LEU A 20 0.868 -1.677 -12.791 1.00 11.42 O ATOM 279 CB LEU A 20 3.709 -3.380 -12.553 1.00 1.30 C ATOM 280 CG LEU A 20 3.384 -4.336 -13.701 1.00 65.11 C ATOM 281 CD1 LEU A 20 2.424 -3.684 -14.683 1.00 72.24 C ATOM 282 CD2 LEU A 20 4.659 -4.772 -14.409 1.00 22.24 C ATOM 0 H LEU A 20 0.996 -4.142 -12.487 1.00 54.34 H new ATOM 0 HA LEU A 20 2.895 -2.830 -10.640 1.00 65.00 H new ATOM 0 HB2 LEU A 20 4.142 -2.472 -12.974 1.00 1.30 H new ATOM 0 HB3 LEU A 20 4.476 -3.840 -11.930 1.00 1.30 H new ATOM 0 HG LEU A 20 2.901 -5.221 -13.286 1.00 65.11 H new ATOM 0 HD11 LEU A 20 2.204 -4.379 -15.493 1.00 72.24 H new ATOM 0 HD12 LEU A 20 1.499 -3.422 -14.169 1.00 72.24 H new ATOM 0 HD13 LEU A 20 2.879 -2.782 -15.092 1.00 72.24 H new ATOM 0 HD21 LEU A 20 4.409 -5.452 -15.223 1.00 22.24 H new ATOM 0 HD22 LEU A 20 5.169 -3.897 -14.811 1.00 22.24 H new ATOM 0 HD23 LEU A 20 5.313 -5.280 -13.700 1.00 22.24 H new ATOM 294 N CYS A 21 2.587 -0.567 -11.855 1.00 52.51 N ATOM 295 CA CYS A 21 2.109 0.747 -12.271 1.00 31.50 C ATOM 296 C CYS A 21 2.752 1.167 -13.590 1.00 33.24 C ATOM 297 O CYS A 21 3.976 1.163 -13.726 1.00 74.24 O ATOM 298 CB CYS A 21 2.409 1.787 -11.190 1.00 53.33 C ATOM 299 SG CYS A 21 4.170 1.906 -10.740 1.00 70.15 S ATOM 0 H CYS A 21 3.460 -0.550 -11.328 1.00 52.51 H new ATOM 0 HA CYS A 21 1.031 0.685 -12.417 1.00 31.50 H new ATOM 0 HB2 CYS A 21 2.067 2.763 -11.535 1.00 53.33 H new ATOM 0 HB3 CYS A 21 1.833 1.544 -10.297 1.00 53.33 H new ATOM 304 N THR A 22 1.917 1.530 -14.559 1.00 64.21 N ATOM 305 CA THR A 22 2.403 1.952 -15.867 1.00 32.11 C ATOM 306 C THR A 22 1.656 3.187 -16.358 1.00 5.00 C ATOM 307 O THR A 22 0.447 3.324 -16.176 1.00 14.35 O ATOM 308 CB THR A 22 2.256 0.828 -16.910 1.00 55.43 C ATOM 309 OG1 THR A 22 3.489 0.111 -17.036 1.00 13.45 O ATOM 310 CG2 THR A 22 1.853 1.396 -18.263 1.00 62.32 C ATOM 0 H THR A 22 0.902 1.540 -14.463 1.00 64.21 H new ATOM 0 HA THR A 22 3.460 2.192 -15.750 1.00 32.11 H new ATOM 0 HB THR A 22 1.475 0.148 -16.571 1.00 55.43 H new ATOM 0 HG1 THR A 22 3.386 -0.603 -17.700 1.00 13.45 H new ATOM 0 HG21 THR A 22 1.755 0.584 -18.984 1.00 62.32 H new ATOM 0 HG22 THR A 22 0.899 1.916 -18.170 1.00 62.32 H new ATOM 0 HG23 THR A 22 2.615 2.095 -18.606 1.00 62.32 H new ATOM 318 N PRO A 23 2.392 4.109 -16.997 1.00 61.31 N ATOM 319 CA PRO A 23 3.833 3.956 -17.220 1.00 10.55 C ATOM 320 C PRO A 23 4.634 4.071 -15.927 1.00 63.13 C ATOM 321 O PRO A 23 4.111 4.437 -14.875 1.00 23.15 O ATOM 322 CB PRO A 23 4.171 5.114 -18.162 1.00 54.14 C ATOM 323 CG PRO A 23 3.120 6.137 -17.897 1.00 45.14 C ATOM 324 CD PRO A 23 1.874 5.371 -17.551 1.00 71.22 C ATOM 0 HA PRO A 23 4.081 2.974 -17.623 1.00 10.55 H new ATOM 0 HB2 PRO A 23 5.167 5.509 -17.962 1.00 54.14 H new ATOM 0 HB3 PRO A 23 4.158 4.794 -19.204 1.00 54.14 H new ATOM 0 HG2 PRO A 23 3.413 6.795 -17.079 1.00 45.14 H new ATOM 0 HG3 PRO A 23 2.960 6.768 -18.772 1.00 45.14 H new ATOM 0 HD2 PRO A 23 1.261 5.907 -16.826 1.00 71.22 H new ATOM 0 HD3 PRO A 23 1.251 5.199 -18.429 1.00 71.22 H new ATOM 332 N PRO A 24 5.935 3.751 -16.006 1.00 53.41 N ATOM 333 CA PRO A 24 6.836 3.812 -14.852 1.00 20.24 C ATOM 334 C PRO A 24 7.114 5.244 -14.408 1.00 21.14 C ATOM 335 O PRO A 24 7.797 5.472 -13.408 1.00 53.25 O ATOM 336 CB PRO A 24 8.118 3.154 -15.368 1.00 30.53 C ATOM 337 CG PRO A 24 8.078 3.352 -16.844 1.00 1.23 C ATOM 338 CD PRO A 24 6.625 3.307 -17.228 1.00 42.25 C ATOM 0 HA PRO A 24 6.411 3.321 -13.977 1.00 20.24 H new ATOM 0 HB2 PRO A 24 9.003 3.615 -14.931 1.00 30.53 H new ATOM 0 HB3 PRO A 24 8.150 2.095 -15.111 1.00 30.53 H new ATOM 0 HG2 PRO A 24 8.526 4.306 -17.122 1.00 1.23 H new ATOM 0 HG3 PRO A 24 8.642 2.573 -17.358 1.00 1.23 H new ATOM 0 HD2 PRO A 24 6.412 3.964 -18.071 1.00 42.25 H new ATOM 0 HD3 PRO A 24 6.318 2.303 -17.521 1.00 42.25 H new ATOM 346 N ILE A 25 6.581 6.204 -15.155 1.00 42.33 N ATOM 347 CA ILE A 25 6.771 7.614 -14.837 1.00 23.12 C ATOM 348 C ILE A 25 5.474 8.246 -14.343 1.00 63.30 C ATOM 349 O ILE A 25 4.850 9.039 -15.049 1.00 24.40 O ATOM 350 CB ILE A 25 7.282 8.403 -16.057 1.00 75.11 C ATOM 351 CG1 ILE A 25 8.468 7.681 -16.699 1.00 73.43 C ATOM 352 CG2 ILE A 25 7.672 9.815 -15.649 1.00 5.42 C ATOM 353 CD1 ILE A 25 8.935 8.316 -17.990 1.00 4.12 C ATOM 0 H ILE A 25 6.014 6.032 -15.985 1.00 42.33 H new ATOM 0 HA ILE A 25 7.519 7.661 -14.046 1.00 23.12 H new ATOM 0 HB ILE A 25 6.479 8.467 -16.792 1.00 75.11 H new ATOM 0 HG12 ILE A 25 9.297 7.662 -15.992 1.00 73.43 H new ATOM 0 HG13 ILE A 25 8.191 6.645 -16.893 1.00 73.43 H new ATOM 0 HG21 ILE A 25 8.031 10.360 -16.522 1.00 5.42 H new ATOM 0 HG22 ILE A 25 6.804 10.327 -15.234 1.00 5.42 H new ATOM 0 HG23 ILE A 25 8.461 9.772 -14.898 1.00 5.42 H new ATOM 0 HD11 ILE A 25 9.778 7.752 -18.389 1.00 4.12 H new ATOM 0 HD12 ILE A 25 8.120 8.311 -18.714 1.00 4.12 H new ATOM 0 HD13 ILE A 25 9.244 9.344 -17.799 1.00 4.12 H new ATOM 365 N ILE A 26 5.075 7.890 -13.126 1.00 43.55 N ATOM 366 CA ILE A 26 3.854 8.425 -12.537 1.00 41.11 C ATOM 367 C ILE A 26 2.629 8.022 -13.351 1.00 11.14 C ATOM 368 O ILE A 26 2.325 8.629 -14.377 1.00 21.21 O ATOM 369 CB ILE A 26 3.905 9.961 -12.433 1.00 33.10 C ATOM 370 CG1 ILE A 26 5.133 10.399 -11.633 1.00 0.32 C ATOM 371 CG2 ILE A 26 2.631 10.491 -11.791 1.00 61.43 C ATOM 372 CD1 ILE A 26 6.378 10.560 -12.477 1.00 1.23 C ATOM 0 H ILE A 26 5.579 7.234 -12.530 1.00 43.55 H new ATOM 0 HA ILE A 26 3.776 8.004 -11.535 1.00 41.11 H new ATOM 0 HB ILE A 26 3.982 10.376 -13.438 1.00 33.10 H new ATOM 0 HG12 ILE A 26 4.915 11.345 -11.137 1.00 0.32 H new ATOM 0 HG13 ILE A 26 5.327 9.666 -10.850 1.00 0.32 H new ATOM 0 HG21 ILE A 26 2.682 11.578 -11.724 1.00 61.43 H new ATOM 0 HG22 ILE A 26 1.772 10.205 -12.397 1.00 61.43 H new ATOM 0 HG23 ILE A 26 2.526 10.071 -10.791 1.00 61.43 H new ATOM 0 HD11 ILE A 26 7.209 10.872 -11.844 1.00 1.23 H new ATOM 0 HD12 ILE A 26 6.621 9.610 -12.952 1.00 1.23 H new ATOM 0 HD13 ILE A 26 6.203 11.315 -13.244 1.00 1.23 H new ATOM 384 N GLY A 27 1.927 6.994 -12.883 1.00 52.14 N ATOM 385 CA GLY A 27 0.741 6.528 -13.579 1.00 2.33 C ATOM 386 C GLY A 27 -0.245 5.848 -12.651 1.00 15.04 C ATOM 387 O GLY A 27 -0.417 6.262 -11.504 1.00 21.22 O ATOM 0 H GLY A 27 2.158 6.476 -12.035 1.00 52.14 H new ATOM 0 HA2 GLY A 27 0.254 7.373 -14.066 1.00 2.33 H new ATOM 0 HA3 GLY A 27 1.034 5.832 -14.365 1.00 2.33 H new ATOM 391 N PHE A 28 -0.898 4.802 -13.147 1.00 63.00 N ATOM 392 CA PHE A 28 -1.875 4.064 -12.355 1.00 50.30 C ATOM 393 C PHE A 28 -1.607 2.564 -12.421 1.00 73.51 C ATOM 394 O PHE A 28 -1.270 2.027 -13.477 1.00 52.20 O ATOM 395 CB PHE A 28 -3.292 4.363 -12.848 1.00 14.12 C ATOM 396 CG PHE A 28 -3.695 5.800 -12.679 1.00 14.12 C ATOM 397 CD1 PHE A 28 -3.992 6.307 -11.424 1.00 52.21 C ATOM 398 CD2 PHE A 28 -3.778 6.644 -13.775 1.00 21.31 C ATOM 399 CE1 PHE A 28 -4.363 7.629 -11.265 1.00 0.21 C ATOM 400 CE2 PHE A 28 -4.148 7.967 -13.622 1.00 24.51 C ATOM 401 CZ PHE A 28 -4.442 8.460 -12.366 1.00 23.43 C ATOM 0 H PHE A 28 -0.768 4.446 -14.094 1.00 63.00 H new ATOM 0 HA PHE A 28 -1.783 4.386 -11.318 1.00 50.30 H new ATOM 0 HB2 PHE A 28 -3.365 4.095 -13.902 1.00 14.12 H new ATOM 0 HB3 PHE A 28 -3.997 3.730 -12.308 1.00 14.12 H new ATOM 0 HD1 PHE A 28 -3.933 5.662 -10.560 1.00 52.21 H new ATOM 0 HD2 PHE A 28 -3.551 6.264 -14.760 1.00 21.31 H new ATOM 0 HE1 PHE A 28 -4.591 8.012 -10.281 1.00 0.21 H new ATOM 0 HE2 PHE A 28 -4.207 8.615 -14.484 1.00 24.51 H new ATOM 0 HZ PHE A 28 -4.733 9.493 -12.245 1.00 23.43 H new ATOM 411 N CYS A 29 -1.759 1.891 -11.285 1.00 51.01 N ATOM 412 CA CYS A 29 -1.533 0.453 -11.211 1.00 73.44 C ATOM 413 C CYS A 29 -2.700 -0.313 -11.828 1.00 34.54 C ATOM 414 O CYS A 29 -3.861 -0.076 -11.490 1.00 1.01 O ATOM 415 CB CYS A 29 -1.336 0.020 -9.757 1.00 51.12 C ATOM 416 SG CYS A 29 0.006 -1.188 -9.516 1.00 42.32 S ATOM 0 H CYS A 29 -2.038 2.319 -10.402 1.00 51.01 H new ATOM 0 HA CYS A 29 -0.630 0.223 -11.777 1.00 73.44 H new ATOM 0 HB2 CYS A 29 -1.129 0.902 -9.151 1.00 51.12 H new ATOM 0 HB3 CYS A 29 -2.267 -0.409 -9.388 1.00 51.12 H new ATOM 421 N LEU A 30 -2.385 -1.233 -12.733 1.00 22.45 N ATOM 422 CA LEU A 30 -3.406 -2.036 -13.396 1.00 54.45 C ATOM 423 C LEU A 30 -2.824 -3.353 -13.898 1.00 45.34 C ATOM 424 O LEU A 30 -1.626 -3.452 -14.164 1.00 23.25 O ATOM 425 CB LEU A 30 -4.016 -1.257 -14.564 1.00 2.24 C ATOM 426 CG LEU A 30 -3.192 -1.223 -15.851 1.00 63.22 C ATOM 427 CD1 LEU A 30 -4.000 -0.615 -16.987 1.00 12.04 C ATOM 428 CD2 LEU A 30 -1.900 -0.447 -15.638 1.00 14.11 C ATOM 0 H LEU A 30 -1.430 -1.441 -13.025 1.00 22.45 H new ATOM 0 HA LEU A 30 -4.186 -2.260 -12.668 1.00 54.45 H new ATOM 0 HB2 LEU A 30 -4.991 -1.687 -14.792 1.00 2.24 H new ATOM 0 HB3 LEU A 30 -4.189 -0.231 -14.240 1.00 2.24 H new ATOM 0 HG LEU A 30 -2.936 -2.247 -16.122 1.00 63.22 H new ATOM 0 HD11 LEU A 30 -3.397 -0.599 -17.895 1.00 12.04 H new ATOM 0 HD12 LEU A 30 -4.896 -1.212 -17.157 1.00 12.04 H new ATOM 0 HD13 LEU A 30 -4.287 0.403 -16.725 1.00 12.04 H new ATOM 0 HD21 LEU A 30 -1.327 -0.434 -16.565 1.00 14.11 H new ATOM 0 HD22 LEU A 30 -2.134 0.575 -15.341 1.00 14.11 H new ATOM 0 HD23 LEU A 30 -1.313 -0.926 -14.855 1.00 14.11 H new TER 440 LEU A 30