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+ -147:sc= 0.497 (180deg=0.118) USER MOD Single : A 4 HIS : no HD1:sc= -0.194 X(o=-0.19,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.485 X(o=-0.49,f=-0.012) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.600 -0.039 -0.053 1.00 72.24 N ATOM 2 CA CYS A 1 2.318 -0.075 -1.322 1.00 34.32 C ATOM 3 C CYS A 1 1.379 0.228 -2.487 1.00 25.15 C ATOM 4 O CYS A 1 1.093 -0.643 -3.309 1.00 1.22 O ATOM 5 CB CYS A 1 2.972 -1.444 -1.523 1.00 1.54 C ATOM 6 SG CYS A 1 1.866 -2.853 -1.190 1.00 45.41 S ATOM 0 H1 CYS A 1 2.234 0.308 0.695 1.00 72.24 H new ATOM 0 H2 CYS A 1 0.781 0.597 -0.135 1.00 72.24 H new ATOM 0 H3 CYS A 1 1.272 -0.996 0.188 1.00 72.24 H new ATOM 0 HA CYS A 1 3.093 0.691 -1.294 1.00 34.32 H new ATOM 0 HB2 CYS A 1 3.334 -1.515 -2.549 1.00 1.54 H new ATOM 0 HB3 CYS A 1 3.843 -1.518 -0.872 1.00 1.54 H new ATOM 11 N ILE A 2 0.905 1.467 -2.550 1.00 1.44 N ATOM 12 CA ILE A 2 0.001 1.886 -3.614 1.00 20.43 C ATOM 13 C ILE A 2 -1.312 1.113 -3.555 1.00 32.33 C ATOM 14 O ILE A 2 -1.354 -0.083 -3.843 1.00 21.05 O ATOM 15 CB ILE A 2 0.637 1.689 -5.003 1.00 2.35 C ATOM 16 CG1 ILE A 2 1.986 2.409 -5.076 1.00 73.51 C ATOM 17 CG2 ILE A 2 -0.299 2.195 -6.090 1.00 61.11 C ATOM 18 CD1 ILE A 2 1.878 3.910 -4.930 1.00 43.34 C ATOM 0 H ILE A 2 1.132 2.199 -1.877 1.00 1.44 H new ATOM 0 HA ILE A 2 -0.197 2.947 -3.461 1.00 20.43 H new ATOM 0 HB ILE A 2 0.805 0.624 -5.163 1.00 2.35 H new ATOM 0 HG12 ILE A 2 2.638 2.022 -4.293 1.00 73.51 H new ATOM 0 HG13 ILE A 2 2.461 2.178 -6.030 1.00 73.51 H new ATOM 0 HG21 ILE A 2 0.164 2.049 -7.066 1.00 61.11 H new ATOM 0 HG22 ILE A 2 -1.238 1.643 -6.048 1.00 61.11 H new ATOM 0 HG23 ILE A 2 -0.495 3.256 -5.936 1.00 61.11 H new ATOM 0 HD11 ILE A 2 2.872 4.354 -4.992 1.00 43.34 H new ATOM 0 HD12 ILE A 2 1.252 4.309 -5.728 1.00 43.34 H new ATOM 0 HD13 ILE A 2 1.432 4.151 -3.965 1.00 43.34 H new ATOM 30 N ALA A 3 -2.384 1.805 -3.181 1.00 65.13 N ATOM 31 CA ALA A 3 -3.699 1.185 -3.088 1.00 74.24 C ATOM 32 C ALA A 3 -4.134 0.616 -4.435 1.00 34.24 C ATOM 33 O ALA A 3 -3.608 0.998 -5.481 1.00 34.44 O ATOM 34 CB ALA A 3 -4.723 2.191 -2.583 1.00 45.20 C ATOM 0 H ALA A 3 -2.367 2.795 -2.938 1.00 65.13 H new ATOM 0 HA ALA A 3 -3.635 0.361 -2.378 1.00 74.24 H new ATOM 0 HB1 ALA A 3 -5.701 1.714 -2.519 1.00 45.20 H new ATOM 0 HB2 ALA A 3 -4.427 2.547 -1.596 1.00 45.20 H new ATOM 0 HB3 ALA A 3 -4.775 3.034 -3.272 1.00 45.20 H new ATOM 40 N HIS A 4 -5.098 -0.300 -4.402 1.00 4.35 N ATOM 41 CA HIS A 4 -5.603 -0.922 -5.620 1.00 53.31 C ATOM 42 C HIS A 4 -5.976 0.135 -6.655 1.00 44.34 C ATOM 43 O HIS A 4 -6.828 0.988 -6.407 1.00 54.14 O ATOM 44 CB HIS A 4 -6.818 -1.795 -5.306 1.00 15.22 C ATOM 45 CG HIS A 4 -6.502 -3.257 -5.229 1.00 1.42 C ATOM 46 ND1 HIS A 4 -5.808 -3.822 -4.180 1.00 32.22 N ATOM 47 CD2 HIS A 4 -6.790 -4.271 -6.078 1.00 0.24 C ATOM 48 CE1 HIS A 4 -5.682 -5.121 -4.388 1.00 3.44 C ATOM 49 NE2 HIS A 4 -6.269 -5.419 -5.532 1.00 54.43 N ATOM 0 H HIS A 4 -5.544 -0.627 -3.545 1.00 4.35 H new ATOM 0 HA HIS A 4 -4.812 -1.548 -6.034 1.00 53.31 H new ATOM 0 HB2 HIS A 4 -7.250 -1.475 -4.358 1.00 15.22 H new ATOM 0 HB3 HIS A 4 -7.577 -1.636 -6.072 1.00 15.22 H new ATOM 0 HD2 HIS A 4 -7.329 -4.192 -7.011 1.00 0.24 H new ATOM 0 HE1 HIS A 4 -5.183 -5.820 -3.733 1.00 3.44 H new ATOM 0 HE2 HIS A 4 -6.326 -6.350 -5.944 1.00 54.43 H new ATOM 57 N TYR A 5 -5.331 0.074 -7.815 1.00 24.40 N ATOM 58 CA TYR A 5 -5.592 1.027 -8.887 1.00 4.35 C ATOM 59 C TYR A 5 -5.277 2.451 -8.437 1.00 55.02 C ATOM 60 O TYR A 5 -5.957 3.401 -8.824 1.00 70.44 O ATOM 61 CB TYR A 5 -7.050 0.933 -9.337 1.00 72.05 C ATOM 62 CG TYR A 5 -7.576 -0.483 -9.393 1.00 73.45 C ATOM 63 CD1 TYR A 5 -6.795 -1.516 -9.898 1.00 51.11 C ATOM 64 CD2 TYR A 5 -8.854 -0.789 -8.943 1.00 35.20 C ATOM 65 CE1 TYR A 5 -7.272 -2.811 -9.952 1.00 22.51 C ATOM 66 CE2 TYR A 5 -9.339 -2.082 -8.992 1.00 2.04 C ATOM 67 CZ TYR A 5 -8.544 -3.090 -9.497 1.00 41.50 C ATOM 68 OH TYR A 5 -9.023 -4.378 -9.548 1.00 72.45 O ATOM 0 H TYR A 5 -4.623 -0.626 -8.037 1.00 24.40 H new ATOM 0 HA TYR A 5 -4.943 0.778 -9.727 1.00 4.35 H new ATOM 0 HB2 TYR A 5 -7.670 1.515 -8.655 1.00 72.05 H new ATOM 0 HB3 TYR A 5 -7.147 1.387 -10.323 1.00 72.05 H new ATOM 0 HD1 TYR A 5 -5.798 -1.302 -10.254 1.00 51.11 H new ATOM 0 HD2 TYR A 5 -9.480 -0.002 -8.548 1.00 35.20 H new ATOM 0 HE1 TYR A 5 -6.652 -3.601 -10.349 1.00 22.51 H new ATOM 0 HE2 TYR A 5 -10.335 -2.302 -8.637 1.00 2.04 H new ATOM 0 HH TYR A 5 -9.934 -4.403 -9.188 1.00 72.45 H new ATOM 78 N GLY A 6 -4.241 2.591 -7.617 1.00 24.44 N ATOM 79 CA GLY A 6 -3.853 3.901 -7.128 1.00 23.35 C ATOM 80 C GLY A 6 -2.725 4.511 -7.936 1.00 22.32 C ATOM 81 O GLY A 6 -2.067 3.822 -8.716 1.00 43.31 O ATOM 0 H GLY A 6 -3.663 1.820 -7.282 1.00 24.44 H new ATOM 0 HA2 GLY A 6 -4.716 4.566 -7.155 1.00 23.35 H new ATOM 0 HA3 GLY A 6 -3.546 3.820 -6.085 1.00 23.35 H new ATOM 85 N LYS A 7 -2.501 5.807 -7.751 1.00 41.43 N ATOM 86 CA LYS A 7 -1.445 6.512 -8.469 1.00 73.22 C ATOM 87 C LYS A 7 -0.069 6.077 -7.977 1.00 23.21 C ATOM 88 O LYS A 7 0.090 5.667 -6.827 1.00 34.24 O ATOM 89 CB LYS A 7 -1.605 8.024 -8.298 1.00 53.11 C ATOM 90 CG LYS A 7 -1.702 8.778 -9.613 1.00 52.10 C ATOM 91 CD LYS A 7 -0.416 9.525 -9.924 1.00 22.32 C ATOM 92 CE LYS A 7 -0.167 10.646 -8.927 1.00 14.22 C ATOM 93 NZ LYS A 7 0.656 11.739 -9.515 1.00 23.44 N ATOM 0 H LYS A 7 -3.037 6.391 -7.109 1.00 41.43 H new ATOM 0 HA LYS A 7 -1.529 6.261 -9.526 1.00 73.22 H new ATOM 0 HB2 LYS A 7 -2.500 8.222 -7.709 1.00 53.11 H new ATOM 0 HB3 LYS A 7 -0.758 8.409 -7.730 1.00 53.11 H new ATOM 0 HG2 LYS A 7 -1.921 8.078 -10.419 1.00 52.10 H new ATOM 0 HG3 LYS A 7 -2.532 9.483 -9.569 1.00 52.10 H new ATOM 0 HD2 LYS A 7 0.423 8.829 -9.908 1.00 22.32 H new ATOM 0 HD3 LYS A 7 -0.468 9.938 -10.931 1.00 22.32 H new ATOM 0 HE2 LYS A 7 -1.121 11.051 -8.590 1.00 14.22 H new ATOM 0 HE3 LYS A 7 0.337 10.245 -8.048 1.00 14.22 H new ATOM 0 HZ1 LYS A 7 0.803 12.484 -8.804 1.00 23.44 H new ATOM 0 HZ2 LYS A 7 1.577 11.358 -9.813 1.00 23.44 H new ATOM 0 HZ3 LYS A 7 0.164 12.140 -10.339 1.00 23.44 H new ATOM 107 N CYS A 8 0.925 6.170 -8.854 1.00 60.12 N ATOM 108 CA CYS A 8 2.289 5.787 -8.509 1.00 52.21 C ATOM 109 C CYS A 8 3.231 6.984 -8.608 1.00 30.43 C ATOM 110 O CYS A 8 3.016 7.891 -9.411 1.00 43.41 O ATOM 111 CB CYS A 8 2.774 4.665 -9.429 1.00 30.12 C ATOM 112 SG CYS A 8 3.204 3.124 -8.558 1.00 30.40 S ATOM 0 H CYS A 8 0.811 6.508 -9.810 1.00 60.12 H new ATOM 0 HA CYS A 8 2.290 5.429 -7.479 1.00 52.21 H new ATOM 0 HB2 CYS A 8 1.998 4.450 -10.163 1.00 30.12 H new ATOM 0 HB3 CYS A 8 3.647 5.014 -9.981 1.00 30.12 H new ATOM 117 N ASP A 9 4.274 6.977 -7.786 1.00 24.14 N ATOM 118 CA ASP A 9 5.251 8.060 -7.780 1.00 54.24 C ATOM 119 C ASP A 9 6.192 7.949 -8.976 1.00 10.13 C ATOM 120 O ASP A 9 6.616 8.956 -9.540 1.00 43.43 O ATOM 121 CB ASP A 9 6.054 8.045 -6.479 1.00 64.33 C ATOM 122 CG ASP A 9 6.953 9.258 -6.339 1.00 74.02 C ATOM 123 OD1 ASP A 9 6.729 10.248 -7.066 1.00 11.30 O ATOM 124 OD2 ASP A 9 7.880 9.217 -5.503 1.00 71.14 O ATOM 0 H ASP A 9 4.465 6.233 -7.115 1.00 24.14 H new ATOM 0 HA ASP A 9 4.711 9.004 -7.852 1.00 54.24 H new ATOM 0 HB2 ASP A 9 5.368 8.005 -5.633 1.00 64.33 H new ATOM 0 HB3 ASP A 9 6.661 7.140 -6.440 1.00 64.33 H new ATOM 129 N GLY A 10 6.515 6.717 -9.355 1.00 65.54 N ATOM 130 CA GLY A 10 7.405 6.496 -10.480 1.00 45.54 C ATOM 131 C GLY A 10 8.656 5.734 -10.090 1.00 32.30 C ATOM 132 O GLY A 10 8.834 4.580 -10.481 1.00 20.44 O ATOM 0 H GLY A 10 6.176 5.868 -8.903 1.00 65.54 H new ATOM 0 HA2 GLY A 10 6.874 5.944 -11.256 1.00 45.54 H new ATOM 0 HA3 GLY A 10 7.688 7.457 -10.909 1.00 45.54 H new ATOM 136 N ILE A 11 9.524 6.379 -9.319 1.00 43.40 N ATOM 137 CA ILE A 11 10.764 5.754 -8.877 1.00 4.13 C ATOM 138 C ILE A 11 10.486 4.480 -8.086 1.00 3.31 C ATOM 139 O ILE A 11 11.321 3.577 -8.031 1.00 62.13 O ATOM 140 CB ILE A 11 11.599 6.713 -8.007 1.00 63.22 C ATOM 141 CG1 ILE A 11 13.079 6.622 -8.386 1.00 52.55 C ATOM 142 CG2 ILE A 11 11.405 6.395 -6.532 1.00 53.31 C ATOM 143 CD1 ILE A 11 13.642 5.221 -8.295 1.00 13.41 C ATOM 0 H ILE A 11 9.392 7.334 -8.987 1.00 43.40 H new ATOM 0 HA ILE A 11 11.330 5.505 -9.775 1.00 4.13 H new ATOM 0 HB ILE A 11 11.258 7.733 -8.187 1.00 63.22 H new ATOM 0 HG12 ILE A 11 13.208 6.991 -9.403 1.00 52.55 H new ATOM 0 HG13 ILE A 11 13.654 7.279 -7.733 1.00 52.55 H new ATOM 0 HG21 ILE A 11 12.001 7.081 -5.930 1.00 53.31 H new ATOM 0 HG22 ILE A 11 10.352 6.505 -6.271 1.00 53.31 H new ATOM 0 HG23 ILE A 11 11.722 5.371 -6.336 1.00 53.31 H new ATOM 0 HD11 ILE A 11 14.695 5.233 -8.578 1.00 13.41 H new ATOM 0 HD12 ILE A 11 13.545 4.856 -7.273 1.00 13.41 H new ATOM 0 HD13 ILE A 11 13.093 4.564 -8.969 1.00 13.41 H new ATOM 155 N ILE A 12 9.308 4.415 -7.476 1.00 74.41 N ATOM 156 CA ILE A 12 8.918 3.250 -6.691 1.00 2.02 C ATOM 157 C ILE A 12 8.048 2.301 -7.509 1.00 3.44 C ATOM 158 O ILE A 12 6.829 2.455 -7.566 1.00 42.43 O ATOM 159 CB ILE A 12 8.155 3.659 -5.417 1.00 51.43 C ATOM 160 CG1 ILE A 12 9.016 4.586 -4.556 1.00 72.11 C ATOM 161 CG2 ILE A 12 7.742 2.426 -4.628 1.00 54.11 C ATOM 162 CD1 ILE A 12 8.399 5.949 -4.332 1.00 71.31 C ATOM 0 H ILE A 12 8.607 5.155 -7.510 1.00 74.41 H new ATOM 0 HA ILE A 12 9.838 2.740 -6.406 1.00 2.02 H new ATOM 0 HB ILE A 12 7.254 4.198 -5.708 1.00 51.43 H new ATOM 0 HG12 ILE A 12 9.191 4.112 -3.590 1.00 72.11 H new ATOM 0 HG13 ILE A 12 9.989 4.710 -5.031 1.00 72.11 H new ATOM 0 HG21 ILE A 12 7.204 2.732 -3.731 1.00 54.11 H new ATOM 0 HG22 ILE A 12 7.096 1.800 -5.243 1.00 54.11 H new ATOM 0 HG23 ILE A 12 8.630 1.862 -4.344 1.00 54.11 H new ATOM 0 HD11 ILE A 12 9.064 6.552 -3.714 1.00 71.31 H new ATOM 0 HD12 ILE A 12 8.249 6.443 -5.292 1.00 71.31 H new ATOM 0 HD13 ILE A 12 7.439 5.836 -3.828 1.00 71.31 H new ATOM 174 N ASN A 13 8.684 1.319 -8.138 1.00 61.33 N ATOM 175 CA ASN A 13 7.968 0.343 -8.952 1.00 50.33 C ATOM 176 C ASN A 13 7.501 -0.836 -8.104 1.00 4.43 C ATOM 177 O ASN A 13 7.032 -1.844 -8.630 1.00 65.24 O ATOM 178 CB ASN A 13 8.860 -0.155 -10.091 1.00 2.00 C ATOM 179 CG ASN A 13 9.233 0.951 -11.060 1.00 35.41 C ATOM 180 OD1 ASN A 13 8.736 0.998 -12.186 1.00 23.15 O ATOM 181 ND2 ASN A 13 10.111 1.847 -10.625 1.00 70.24 N ATOM 0 H ASN A 13 9.693 1.177 -8.100 1.00 61.33 H new ATOM 0 HA ASN A 13 7.091 0.833 -9.374 1.00 50.33 H new ATOM 0 HB2 ASN A 13 9.768 -0.590 -9.674 1.00 2.00 H new ATOM 0 HB3 ASN A 13 8.345 -0.949 -10.631 1.00 2.00 H new ATOM 0 HD21 ASN A 13 10.400 2.614 -11.232 1.00 70.24 H new ATOM 0 HD22 ASN A 13 10.497 1.768 -9.684 1.00 70.24 H new ATOM 188 N GLN A 14 7.633 -0.700 -6.788 1.00 44.32 N ATOM 189 CA GLN A 14 7.225 -1.754 -5.867 1.00 44.20 C ATOM 190 C GLN A 14 5.718 -1.723 -5.638 1.00 71.00 C ATOM 191 O GLN A 14 5.251 -1.381 -4.551 1.00 42.51 O ATOM 192 CB GLN A 14 7.959 -1.606 -4.533 1.00 30.41 C ATOM 193 CG GLN A 14 9.393 -2.109 -4.569 1.00 3.15 C ATOM 194 CD GLN A 14 10.368 -1.057 -5.059 1.00 2.40 C ATOM 195 OE1 GLN A 14 10.615 -0.058 -4.382 1.00 34.23 O ATOM 196 NE2 GLN A 14 10.929 -1.275 -6.242 1.00 65.04 N ATOM 0 H GLN A 14 8.019 0.129 -6.336 1.00 44.32 H new ATOM 0 HA GLN A 14 7.486 -2.714 -6.313 1.00 44.20 H new ATOM 0 HB2 GLN A 14 7.958 -0.556 -4.242 1.00 30.41 H new ATOM 0 HB3 GLN A 14 7.411 -2.150 -3.764 1.00 30.41 H new ATOM 0 HG2 GLN A 14 9.686 -2.433 -3.570 1.00 3.15 H new ATOM 0 HG3 GLN A 14 9.451 -2.983 -5.218 1.00 3.15 H new ATOM 0 HE21 GLN A 14 10.696 -2.116 -6.770 1.00 65.04 H new ATOM 0 HE22 GLN A 14 11.593 -0.601 -6.623 1.00 65.04 H new ATOM 205 N CYS A 15 4.960 -2.083 -6.669 1.00 4.22 N ATOM 206 CA CYS A 15 3.505 -2.096 -6.581 1.00 42.13 C ATOM 207 C CYS A 15 2.988 -3.510 -6.334 1.00 31.04 C ATOM 208 O CYS A 15 2.966 -4.343 -7.240 1.00 43.14 O ATOM 209 CB CYS A 15 2.891 -1.534 -7.865 1.00 1.11 C ATOM 210 SG CYS A 15 1.109 -1.178 -7.743 1.00 34.23 S ATOM 0 H CYS A 15 5.330 -2.370 -7.575 1.00 4.22 H new ATOM 0 HA CYS A 15 3.211 -1.468 -5.740 1.00 42.13 H new ATOM 0 HB2 CYS A 15 3.416 -0.618 -8.135 1.00 1.11 H new ATOM 0 HB3 CYS A 15 3.054 -2.245 -8.675 1.00 1.11 H new ATOM 215 N CYS A 16 2.572 -3.774 -5.100 1.00 33.14 N ATOM 216 CA CYS A 16 2.054 -5.086 -4.731 1.00 25.31 C ATOM 217 C CYS A 16 0.910 -5.498 -5.652 1.00 34.20 C ATOM 218 O CYS A 16 1.018 -6.472 -6.397 1.00 45.14 O ATOM 219 CB CYS A 16 1.577 -5.079 -3.277 1.00 60.54 C ATOM 220 SG CYS A 16 2.825 -4.493 -2.087 1.00 43.45 S ATOM 0 H CYS A 16 2.584 -3.096 -4.338 1.00 33.14 H new ATOM 0 HA CYS A 16 2.861 -5.811 -4.838 1.00 25.31 H new ATOM 0 HB2 CYS A 16 0.692 -4.447 -3.199 1.00 60.54 H new ATOM 0 HB3 CYS A 16 1.273 -6.089 -3.001 1.00 60.54 H new ATOM 225 N ASP A 17 -0.187 -4.750 -5.595 1.00 24.14 N ATOM 226 CA ASP A 17 -1.352 -5.036 -6.424 1.00 45.20 C ATOM 227 C ASP A 17 -1.833 -3.776 -7.138 1.00 24.25 C ATOM 228 O ASP A 17 -1.503 -2.653 -6.756 1.00 42.14 O ATOM 229 CB ASP A 17 -2.481 -5.617 -5.572 1.00 22.11 C ATOM 230 CG ASP A 17 -2.500 -7.133 -5.592 1.00 51.13 C ATOM 231 OD1 ASP A 17 -1.772 -7.746 -4.784 1.00 15.02 O ATOM 232 OD2 ASP A 17 -3.242 -7.706 -6.417 1.00 72.15 O ATOM 0 H ASP A 17 -0.294 -3.941 -4.983 1.00 24.14 H new ATOM 0 HA ASP A 17 -1.061 -5.770 -7.176 1.00 45.20 H new ATOM 0 HB2 ASP A 17 -2.371 -5.271 -4.544 1.00 22.11 H new ATOM 0 HB3 ASP A 17 -3.437 -5.240 -5.935 1.00 22.11 H new ATOM 237 N PRO A 18 -2.631 -3.965 -8.199 1.00 23.11 N ATOM 238 CA PRO A 18 -3.030 -5.298 -8.662 1.00 44.51 C ATOM 239 C PRO A 18 -1.867 -6.070 -9.275 1.00 62.25 C ATOM 240 O PRO A 18 -1.625 -7.226 -8.927 1.00 2.31 O ATOM 241 CB PRO A 18 -4.093 -5.001 -9.722 1.00 41.35 C ATOM 242 CG PRO A 18 -3.769 -3.631 -10.211 1.00 20.11 C ATOM 243 CD PRO A 18 -3.205 -2.893 -9.029 1.00 4.32 C ATOM 0 HA PRO A 18 -3.387 -5.924 -7.844 1.00 44.51 H new ATOM 0 HB2 PRO A 18 -4.058 -5.729 -10.532 1.00 41.35 H new ATOM 0 HB3 PRO A 18 -5.097 -5.043 -9.299 1.00 41.35 H new ATOM 0 HG2 PRO A 18 -3.048 -3.668 -11.028 1.00 20.11 H new ATOM 0 HG3 PRO A 18 -4.659 -3.132 -10.594 1.00 20.11 H new ATOM 0 HD2 PRO A 18 -2.448 -2.170 -9.331 1.00 4.32 H new ATOM 0 HD3 PRO A 18 -3.978 -2.341 -8.494 1.00 4.32 H new ATOM 251 N TRP A 19 -1.151 -5.425 -10.189 1.00 62.22 N ATOM 252 CA TRP A 19 -0.012 -6.053 -10.851 1.00 14.23 C ATOM 253 C TRP A 19 1.223 -5.162 -10.770 1.00 73.51 C ATOM 254 O TRP A 19 1.986 -5.229 -9.806 1.00 2.43 O ATOM 255 CB TRP A 19 -0.347 -6.351 -12.313 1.00 41.01 C ATOM 256 CG TRP A 19 -1.404 -7.401 -12.479 1.00 4.24 C ATOM 257 CD1 TRP A 19 -2.741 -7.195 -12.665 1.00 62.55 C ATOM 258 CD2 TRP A 19 -1.211 -8.820 -12.470 1.00 41.51 C ATOM 259 NE1 TRP A 19 -3.391 -8.401 -12.774 1.00 30.14 N ATOM 260 CE2 TRP A 19 -2.475 -9.413 -12.658 1.00 3.30 C ATOM 261 CE3 TRP A 19 -0.094 -9.646 -12.324 1.00 61.42 C ATOM 262 CZ2 TRP A 19 -2.649 -10.793 -12.702 1.00 75.30 C ATOM 263 CZ3 TRP A 19 -0.269 -11.016 -12.368 1.00 31.42 C ATOM 264 CH2 TRP A 19 -1.539 -11.579 -12.556 1.00 45.12 C ATOM 0 H TRP A 19 -1.338 -4.468 -10.489 1.00 62.22 H new ATOM 0 HA TRP A 19 0.205 -6.990 -10.338 1.00 14.23 H new ATOM 0 HB2 TRP A 19 -0.679 -5.432 -12.797 1.00 41.01 H new ATOM 0 HB3 TRP A 19 0.559 -6.673 -12.827 1.00 41.01 H new ATOM 0 HD1 TRP A 19 -3.217 -6.227 -12.719 1.00 62.55 H new ATOM 0 HE1 TRP A 19 -4.393 -8.523 -12.918 1.00 30.14 H new ATOM 0 HE3 TRP A 19 0.889 -9.222 -12.179 1.00 61.42 H new ATOM 0 HZ2 TRP A 19 -3.627 -11.228 -12.846 1.00 75.30 H new ATOM 0 HZ3 TRP A 19 0.587 -11.664 -12.256 1.00 31.42 H new ATOM 0 HH2 TRP A 19 -1.643 -12.654 -12.586 1.00 45.12 H new ATOM 275 N LEU A 20 1.414 -4.330 -11.788 1.00 31.14 N ATOM 276 CA LEU A 20 2.558 -3.425 -11.831 1.00 75.34 C ATOM 277 C LEU A 20 2.115 -2.004 -12.166 1.00 21.34 C ATOM 278 O LEU A 20 1.030 -1.792 -12.707 1.00 50.43 O ATOM 279 CB LEU A 20 3.577 -3.910 -12.863 1.00 62.24 C ATOM 280 CG LEU A 20 3.001 -4.546 -14.129 1.00 51.32 C ATOM 281 CD1 LEU A 20 2.067 -3.576 -14.836 1.00 11.43 C ATOM 282 CD2 LEU A 20 4.120 -4.986 -15.062 1.00 32.44 C ATOM 0 H LEU A 20 0.792 -4.263 -12.594 1.00 31.14 H new ATOM 0 HA LEU A 20 3.023 -3.418 -10.845 1.00 75.34 H new ATOM 0 HB2 LEU A 20 4.198 -3.064 -13.156 1.00 62.24 H new ATOM 0 HB3 LEU A 20 4.233 -4.636 -12.383 1.00 62.24 H new ATOM 0 HG LEU A 20 2.427 -5.427 -13.841 1.00 51.32 H new ATOM 0 HD11 LEU A 20 1.667 -4.046 -15.734 1.00 11.43 H new ATOM 0 HD12 LEU A 20 1.247 -3.310 -14.170 1.00 11.43 H new ATOM 0 HD13 LEU A 20 2.617 -2.676 -15.111 1.00 11.43 H new ATOM 0 HD21 LEU A 20 3.691 -5.436 -15.957 1.00 32.44 H new ATOM 0 HD22 LEU A 20 4.721 -4.121 -15.343 1.00 32.44 H new ATOM 0 HD23 LEU A 20 4.750 -5.716 -14.555 1.00 32.44 H new ATOM 294 N CYS A 21 2.963 -1.034 -11.841 1.00 24.41 N ATOM 295 CA CYS A 21 2.662 0.367 -12.108 1.00 31.23 C ATOM 296 C CYS A 21 3.158 0.776 -13.492 1.00 31.04 C ATOM 297 O CYS A 21 4.330 0.593 -13.823 1.00 51.42 O ATOM 298 CB CYS A 21 3.299 1.259 -11.041 1.00 3.30 C ATOM 299 SG CYS A 21 2.183 1.688 -9.666 1.00 64.23 S ATOM 0 H CYS A 21 3.865 -1.193 -11.392 1.00 24.41 H new ATOM 0 HA CYS A 21 1.580 0.493 -12.078 1.00 31.23 H new ATOM 0 HB2 CYS A 21 4.177 0.754 -10.638 1.00 3.30 H new ATOM 0 HB3 CYS A 21 3.648 2.178 -11.512 1.00 3.30 H new ATOM 304 N THR A 22 2.257 1.331 -14.297 1.00 3.12 N ATOM 305 CA THR A 22 2.602 1.766 -15.645 1.00 32.54 C ATOM 306 C THR A 22 1.824 3.017 -16.035 1.00 34.13 C ATOM 307 O THR A 22 0.618 3.124 -15.808 1.00 22.54 O ATOM 308 CB THR A 22 2.325 0.659 -16.680 1.00 33.14 C ATOM 309 OG1 THR A 22 3.107 -0.502 -16.377 1.00 40.33 O ATOM 310 CG2 THR A 22 2.646 1.141 -18.086 1.00 72.13 C ATOM 0 H THR A 22 1.283 1.490 -14.039 1.00 3.12 H new ATOM 0 HA THR A 22 3.668 1.992 -15.641 1.00 32.54 H new ATOM 0 HB THR A 22 1.266 0.405 -16.633 1.00 33.14 H new ATOM 0 HG1 THR A 22 2.924 -1.201 -17.039 1.00 40.33 H new ATOM 0 HG21 THR A 22 2.443 0.343 -18.800 1.00 72.13 H new ATOM 0 HG22 THR A 22 2.028 2.007 -18.324 1.00 72.13 H new ATOM 0 HG23 THR A 22 3.698 1.420 -18.144 1.00 72.13 H new ATOM 318 N PRO A 23 2.526 3.988 -16.637 1.00 21.11 N ATOM 319 CA PRO A 23 3.961 3.872 -16.912 1.00 4.41 C ATOM 320 C PRO A 23 4.801 3.919 -15.640 1.00 30.01 C ATOM 321 O PRO A 23 4.307 4.215 -14.552 1.00 11.23 O ATOM 322 CB PRO A 23 4.253 5.092 -17.790 1.00 65.53 C ATOM 323 CG PRO A 23 3.198 6.079 -17.430 1.00 41.43 C ATOM 324 CD PRO A 23 1.974 5.274 -17.095 1.00 74.41 C ATOM 0 HA PRO A 23 4.210 2.921 -17.382 1.00 4.41 H new ATOM 0 HB2 PRO A 23 5.249 5.489 -17.597 1.00 65.53 H new ATOM 0 HB3 PRO A 23 4.212 4.837 -18.849 1.00 65.53 H new ATOM 0 HG2 PRO A 23 3.508 6.689 -16.582 1.00 41.43 H new ATOM 0 HG3 PRO A 23 3.002 6.760 -18.258 1.00 41.43 H new ATOM 0 HD2 PRO A 23 1.377 5.754 -16.319 1.00 74.41 H new ATOM 0 HD3 PRO A 23 1.327 5.147 -17.963 1.00 74.41 H new ATOM 332 N PRO A 24 6.101 3.620 -15.777 1.00 4.31 N ATOM 333 CA PRO A 24 7.037 3.622 -14.649 1.00 2.44 C ATOM 334 C PRO A 24 7.314 5.029 -14.128 1.00 24.51 C ATOM 335 O PRO A 24 7.982 5.202 -13.108 1.00 12.23 O ATOM 336 CB PRO A 24 8.309 3.011 -15.242 1.00 3.43 C ATOM 337 CG PRO A 24 8.222 3.297 -16.701 1.00 50.41 C ATOM 338 CD PRO A 24 6.758 3.258 -17.044 1.00 4.20 C ATOM 0 HA PRO A 24 6.644 3.074 -13.792 1.00 2.44 H new ATOM 0 HB2 PRO A 24 9.203 3.455 -14.804 1.00 3.43 H new ATOM 0 HB3 PRO A 24 8.360 1.939 -15.051 1.00 3.43 H new ATOM 0 HG2 PRO A 24 8.652 4.271 -16.934 1.00 50.41 H new ATOM 0 HG3 PRO A 24 8.778 2.557 -17.277 1.00 50.41 H new ATOM 0 HD2 PRO A 24 6.513 3.962 -17.839 1.00 4.20 H new ATOM 0 HD3 PRO A 24 6.452 2.270 -17.387 1.00 4.20 H new ATOM 346 N ILE A 25 6.798 6.028 -14.834 1.00 52.41 N ATOM 347 CA ILE A 25 6.989 7.419 -14.441 1.00 50.03 C ATOM 348 C ILE A 25 5.838 7.907 -13.568 1.00 73.14 C ATOM 349 O ILE A 25 6.011 8.148 -12.373 1.00 53.03 O ATOM 350 CB ILE A 25 7.112 8.339 -15.670 1.00 44.31 C ATOM 351 CG1 ILE A 25 8.036 7.710 -16.715 1.00 4.22 C ATOM 352 CG2 ILE A 25 7.627 9.710 -15.256 1.00 25.40 C ATOM 353 CD1 ILE A 25 8.207 8.556 -17.958 1.00 24.55 C ATOM 0 H ILE A 25 6.244 5.901 -15.681 1.00 52.41 H new ATOM 0 HA ILE A 25 7.917 7.461 -13.871 1.00 50.03 H new ATOM 0 HB ILE A 25 6.124 8.462 -16.113 1.00 44.31 H new ATOM 0 HG12 ILE A 25 9.014 7.536 -16.266 1.00 4.22 H new ATOM 0 HG13 ILE A 25 7.639 6.736 -17.000 1.00 4.22 H new ATOM 0 HG21 ILE A 25 7.709 10.349 -16.135 1.00 25.40 H new ATOM 0 HG22 ILE A 25 6.934 10.159 -14.544 1.00 25.40 H new ATOM 0 HG23 ILE A 25 8.607 9.605 -14.791 1.00 25.40 H new ATOM 0 HD11 ILE A 25 8.874 8.048 -18.655 1.00 24.55 H new ATOM 0 HD12 ILE A 25 7.237 8.708 -18.431 1.00 24.55 H new ATOM 0 HD13 ILE A 25 8.633 9.521 -17.685 1.00 24.55 H new ATOM 365 N ILE A 26 4.663 8.048 -14.173 1.00 10.41 N ATOM 366 CA ILE A 26 3.482 8.504 -13.450 1.00 4.51 C ATOM 367 C ILE A 26 2.205 7.976 -14.094 1.00 41.30 C ATOM 368 O ILE A 26 1.925 8.253 -15.260 1.00 11.05 O ATOM 369 CB ILE A 26 3.417 10.042 -13.392 1.00 12.11 C ATOM 370 CG1 ILE A 26 4.441 10.581 -12.391 1.00 32.44 C ATOM 371 CG2 ILE A 26 2.014 10.499 -13.021 1.00 31.24 C ATOM 372 CD1 ILE A 26 5.745 11.003 -13.029 1.00 5.32 C ATOM 0 H ILE A 26 4.504 7.853 -15.161 1.00 10.41 H new ATOM 0 HA ILE A 26 3.562 8.113 -12.436 1.00 4.51 H new ATOM 0 HB ILE A 26 3.658 10.438 -14.378 1.00 12.11 H new ATOM 0 HG12 ILE A 26 4.010 11.434 -11.866 1.00 32.44 H new ATOM 0 HG13 ILE A 26 4.643 9.815 -11.642 1.00 32.44 H new ATOM 0 HG21 ILE A 26 1.984 11.588 -12.984 1.00 31.24 H new ATOM 0 HG22 ILE A 26 1.305 10.142 -13.768 1.00 31.24 H new ATOM 0 HG23 ILE A 26 1.746 10.095 -12.045 1.00 31.24 H new ATOM 0 HD11 ILE A 26 6.423 11.374 -12.260 1.00 5.32 H new ATOM 0 HD12 ILE A 26 6.198 10.148 -13.530 1.00 5.32 H new ATOM 0 HD13 ILE A 26 5.555 11.792 -13.757 1.00 5.32 H new ATOM 384 N GLY A 27 1.432 7.215 -13.325 1.00 62.35 N ATOM 385 CA GLY A 27 0.192 6.661 -13.838 1.00 4.14 C ATOM 386 C GLY A 27 -0.597 5.924 -12.774 1.00 24.03 C ATOM 387 O GLY A 27 -0.645 6.350 -11.619 1.00 65.35 O ATOM 0 H GLY A 27 1.642 6.972 -12.357 1.00 62.35 H new ATOM 0 HA2 GLY A 27 -0.419 7.465 -14.248 1.00 4.14 H new ATOM 0 HA3 GLY A 27 0.414 5.979 -14.659 1.00 4.14 H new ATOM 391 N PHE A 28 -1.219 4.816 -13.162 1.00 62.21 N ATOM 392 CA PHE A 28 -2.012 4.019 -12.233 1.00 52.15 C ATOM 393 C PHE A 28 -1.631 2.544 -12.320 1.00 14.03 C ATOM 394 O PHE A 28 -1.373 2.020 -13.404 1.00 33.14 O ATOM 395 CB PHE A 28 -3.504 4.190 -12.527 1.00 51.41 C ATOM 396 CG PHE A 28 -3.976 5.613 -12.424 1.00 21.41 C ATOM 397 CD1 PHE A 28 -4.152 6.210 -11.186 1.00 41.13 C ATOM 398 CD2 PHE A 28 -4.244 6.352 -13.565 1.00 30.22 C ATOM 399 CE1 PHE A 28 -4.586 7.519 -11.088 1.00 24.21 C ATOM 400 CE2 PHE A 28 -4.678 7.661 -13.473 1.00 25.14 C ATOM 401 CZ PHE A 28 -4.850 8.245 -12.233 1.00 23.33 C ATOM 0 H PHE A 28 -1.189 4.449 -14.113 1.00 62.21 H new ATOM 0 HA PHE A 28 -1.805 4.371 -11.222 1.00 52.15 H new ATOM 0 HB2 PHE A 28 -3.714 3.818 -13.530 1.00 51.41 H new ATOM 0 HB3 PHE A 28 -4.076 3.575 -11.833 1.00 51.41 H new ATOM 0 HD1 PHE A 28 -3.948 5.646 -10.288 1.00 41.13 H new ATOM 0 HD2 PHE A 28 -4.112 5.900 -14.537 1.00 30.22 H new ATOM 0 HE1 PHE A 28 -4.718 7.973 -10.117 1.00 24.21 H new ATOM 0 HE2 PHE A 28 -4.882 8.227 -14.370 1.00 25.14 H new ATOM 0 HZ PHE A 28 -5.190 9.267 -12.159 1.00 23.33 H new ATOM 411 N CYS A 29 -1.598 1.880 -11.169 1.00 60.44 N ATOM 412 CA CYS A 29 -1.248 0.466 -11.112 1.00 70.53 C ATOM 413 C CYS A 29 -2.395 -0.400 -11.626 1.00 13.23 C ATOM 414 O CYS A 29 -3.537 -0.261 -11.186 1.00 15.11 O ATOM 415 CB CYS A 29 -0.893 0.064 -9.679 1.00 73.23 C ATOM 416 SG CYS A 29 0.261 -1.341 -9.565 1.00 10.20 S ATOM 0 H CYS A 29 -1.809 2.299 -10.263 1.00 60.44 H new ATOM 0 HA CYS A 29 -0.381 0.306 -11.752 1.00 70.53 H new ATOM 0 HB2 CYS A 29 -0.455 0.923 -9.170 1.00 73.23 H new ATOM 0 HB3 CYS A 29 -1.810 -0.188 -9.146 1.00 73.23 H new ATOM 421 N LEU A 30 -2.084 -1.293 -12.558 1.00 64.12 N ATOM 422 CA LEU A 30 -3.088 -2.182 -13.132 1.00 63.21 C ATOM 423 C LEU A 30 -2.491 -3.553 -13.436 1.00 35.05 C ATOM 424 O LEU A 30 -1.416 -3.657 -14.025 1.00 50.21 O ATOM 425 CB LEU A 30 -3.668 -1.572 -14.409 1.00 41.20 C ATOM 426 CG LEU A 30 -2.835 -1.754 -15.679 1.00 12.15 C ATOM 427 CD1 LEU A 30 -3.584 -1.220 -16.889 1.00 52.34 C ATOM 428 CD2 LEU A 30 -1.487 -1.063 -15.536 1.00 1.14 C ATOM 0 H LEU A 30 -1.144 -1.421 -12.933 1.00 64.12 H new ATOM 0 HA LEU A 30 -3.887 -2.307 -12.401 1.00 63.21 H new ATOM 0 HB2 LEU A 30 -4.653 -2.006 -14.580 1.00 41.20 H new ATOM 0 HB3 LEU A 30 -3.814 -0.504 -14.244 1.00 41.20 H new ATOM 0 HG LEU A 30 -2.660 -2.820 -15.827 1.00 12.15 H new ATOM 0 HD11 LEU A 30 -2.976 -1.358 -17.783 1.00 52.34 H new ATOM 0 HD12 LEU A 30 -4.524 -1.760 -17.002 1.00 52.34 H new ATOM 0 HD13 LEU A 30 -3.790 -0.159 -16.750 1.00 52.34 H new ATOM 0 HD21 LEU A 30 -0.908 -1.203 -16.449 1.00 1.14 H new ATOM 0 HD22 LEU A 30 -1.641 0.002 -15.363 1.00 1.14 H new ATOM 0 HD23 LEU A 30 -0.945 -1.493 -14.693 1.00 1.14 H new