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+ -149:sc= 0.522 (180deg=0.109) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 159:sc= -0.234 (180deg=-0.838) USER MOD Single : A 13 ASN : amide:sc= -0.322 X(o=-0.32,f=-0.025) 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 1.358 -0.070 0.035 1.00 25.51 N ATOM 2 CA CYS A 1 2.118 -0.060 -1.209 1.00 44.10 C ATOM 3 C CYS A 1 1.208 0.226 -2.400 1.00 61.30 C ATOM 4 O CYS A 1 0.951 -0.654 -3.223 1.00 4.22 O ATOM 5 CB CYS A 1 2.831 -1.399 -1.407 1.00 72.33 C ATOM 6 SG CYS A 1 1.773 -2.854 -1.118 1.00 22.02 S ATOM 0 H1 CYS A 1 1.964 0.256 0.815 1.00 25.51 H new ATOM 0 H2 CYS A 1 0.538 0.563 -0.054 1.00 25.51 H new ATOM 0 H3 CYS A 1 1.029 -1.037 0.233 1.00 25.51 H new ATOM 0 HA CYS A 1 2.862 0.734 -1.144 1.00 44.10 H new ATOM 0 HB2 CYS A 1 3.222 -1.444 -2.423 1.00 72.33 H new ATOM 0 HB3 CYS A 1 3.687 -1.446 -0.734 1.00 72.33 H new ATOM 11 N ILE A 2 0.724 1.460 -2.485 1.00 1.21 N ATOM 12 CA ILE A 2 -0.156 1.862 -3.575 1.00 61.23 C ATOM 13 C ILE A 2 -1.464 1.079 -3.543 1.00 61.30 C ATOM 14 O ILE A 2 -1.487 -0.122 -3.810 1.00 23.43 O ATOM 15 CB ILE A 2 0.517 1.659 -4.946 1.00 1.14 C ATOM 16 CG1 ILE A 2 1.851 2.407 -4.999 1.00 20.33 C ATOM 17 CG2 ILE A 2 -0.404 2.128 -6.062 1.00 63.44 C ATOM 18 CD1 ILE A 2 1.714 3.901 -4.811 1.00 51.43 C ATOM 0 H ILE A 2 0.926 2.199 -1.812 1.00 1.21 H new ATOM 0 HA ILE A 2 -0.366 2.922 -3.436 1.00 61.23 H new ATOM 0 HB ILE A 2 0.712 0.596 -5.085 1.00 1.14 H new ATOM 0 HG12 ILE A 2 2.511 2.011 -4.227 1.00 20.33 H new ATOM 0 HG13 ILE A 2 2.330 2.212 -5.959 1.00 20.33 H new ATOM 0 HG21 ILE A 2 0.085 1.978 -7.025 1.00 63.44 H new ATOM 0 HG22 ILE A 2 -1.331 1.556 -6.033 1.00 63.44 H new ATOM 0 HG23 ILE A 2 -0.627 3.187 -5.929 1.00 63.44 H new ATOM 0 HD11 ILE A 2 2.699 4.366 -4.860 1.00 51.43 H new ATOM 0 HD12 ILE A 2 1.080 4.310 -5.598 1.00 51.43 H new ATOM 0 HD13 ILE A 2 1.264 4.106 -3.839 1.00 51.43 H new ATOM 30 N ALA A 3 -2.552 1.768 -3.216 1.00 51.23 N ATOM 31 CA ALA A 3 -3.865 1.138 -3.153 1.00 51.41 C ATOM 32 C ALA A 3 -4.253 0.541 -4.502 1.00 11.35 C ATOM 33 O ALA A 3 -3.698 0.909 -5.537 1.00 40.05 O ATOM 34 CB ALA A 3 -4.912 2.145 -2.699 1.00 22.25 C ATOM 0 H ALA A 3 -2.550 2.763 -2.991 1.00 51.23 H new ATOM 0 HA ALA A 3 -3.817 0.327 -2.426 1.00 51.41 H new ATOM 0 HB1 ALA A 3 -5.888 1.661 -2.656 1.00 22.25 H new ATOM 0 HB2 ALA A 3 -4.650 2.521 -1.710 1.00 22.25 H new ATOM 0 HB3 ALA A 3 -4.949 2.975 -3.405 1.00 22.25 H new ATOM 40 N HIS A 4 -5.209 -0.382 -4.482 1.00 22.44 N ATOM 41 CA HIS A 4 -5.671 -1.031 -5.704 1.00 1.23 C ATOM 42 C HIS A 4 -6.020 0.004 -6.769 1.00 61.02 C ATOM 43 O HIS A 4 -6.886 0.854 -6.563 1.00 13.13 O ATOM 44 CB HIS A 4 -6.888 -1.909 -5.411 1.00 63.34 C ATOM 45 CG HIS A 4 -6.546 -3.351 -5.190 1.00 54.31 C ATOM 46 ND1 HIS A 4 -5.844 -3.798 -4.091 1.00 14.23 N ATOM 47 CD2 HIS A 4 -6.816 -4.449 -5.934 1.00 55.32 C ATOM 48 CE1 HIS A 4 -5.696 -5.108 -4.169 1.00 22.11 C ATOM 49 NE2 HIS A 4 -6.277 -5.528 -5.278 1.00 51.12 N ATOM 0 H HIS A 4 -5.679 -0.697 -3.633 1.00 22.44 H new ATOM 0 HA HIS A 4 -4.863 -1.658 -6.082 1.00 1.23 H new ATOM 0 HB2 HIS A 4 -7.398 -1.525 -4.528 1.00 63.34 H new ATOM 0 HB3 HIS A 4 -7.589 -1.833 -6.242 1.00 63.34 H new ATOM 0 HD2 HIS A 4 -7.355 -4.472 -6.870 1.00 55.32 H new ATOM 0 HE1 HIS A 4 -5.186 -5.730 -3.448 1.00 22.11 H new ATOM 0 HE2 HIS A 4 -6.319 -6.496 -5.596 1.00 51.12 H new ATOM 57 N TYR A 5 -5.340 -0.074 -7.908 1.00 2.25 N ATOM 58 CA TYR A 5 -5.576 0.858 -9.004 1.00 62.10 C ATOM 59 C TYR A 5 -5.285 2.292 -8.573 1.00 25.04 C ATOM 60 O TYR A 5 -5.959 3.229 -8.996 1.00 54.14 O ATOM 61 CB TYR A 5 -7.020 0.745 -9.495 1.00 62.45 C ATOM 62 CG TYR A 5 -7.534 -0.677 -9.542 1.00 41.41 C ATOM 63 CD1 TYR A 5 -6.730 -1.712 -10.003 1.00 40.12 C ATOM 64 CD2 TYR A 5 -8.823 -0.984 -9.126 1.00 53.02 C ATOM 65 CE1 TYR A 5 -7.195 -3.012 -10.048 1.00 55.13 C ATOM 66 CE2 TYR A 5 -9.297 -2.281 -9.166 1.00 64.14 C ATOM 67 CZ TYR A 5 -8.479 -3.291 -9.628 1.00 72.54 C ATOM 68 OH TYR A 5 -8.947 -4.585 -9.671 1.00 55.33 O ATOM 0 H TYR A 5 -4.621 -0.773 -8.096 1.00 2.25 H new ATOM 0 HA TYR A 5 -4.900 0.599 -9.819 1.00 62.10 H new ATOM 0 HB2 TYR A 5 -7.664 1.334 -8.842 1.00 62.45 H new ATOM 0 HB3 TYR A 5 -7.091 1.181 -10.491 1.00 62.45 H new ATOM 0 HD1 TYR A 5 -5.724 -1.496 -10.332 1.00 40.12 H new ATOM 0 HD2 TYR A 5 -9.466 -0.195 -8.765 1.00 53.02 H new ATOM 0 HE1 TYR A 5 -6.557 -3.805 -10.410 1.00 55.13 H new ATOM 0 HE2 TYR A 5 -10.302 -2.503 -8.838 1.00 64.14 H new ATOM 0 HH TYR A 5 -9.869 -4.611 -9.340 1.00 55.33 H new ATOM 78 N GLY A 6 -4.272 2.454 -7.726 1.00 14.43 N ATOM 79 CA GLY A 6 -3.908 3.776 -7.250 1.00 42.23 C ATOM 80 C GLY A 6 -2.772 4.386 -8.048 1.00 12.33 C ATOM 81 O GLY A 6 -2.082 3.690 -8.793 1.00 12.22 O ATOM 0 H GLY A 6 -3.698 1.694 -7.362 1.00 14.43 H new ATOM 0 HA2 GLY A 6 -4.778 4.430 -7.303 1.00 42.23 H new ATOM 0 HA3 GLY A 6 -3.619 3.714 -6.201 1.00 42.23 H new ATOM 85 N LYS A 7 -2.578 5.692 -7.893 1.00 64.45 N ATOM 86 CA LYS A 7 -1.518 6.397 -8.605 1.00 12.11 C ATOM 87 C LYS A 7 -0.146 6.001 -8.070 1.00 21.51 C ATOM 88 O LYS A 7 -0.007 5.627 -6.905 1.00 22.51 O ATOM 89 CB LYS A 7 -1.710 7.910 -8.477 1.00 24.01 C ATOM 90 CG LYS A 7 -1.668 8.643 -9.807 1.00 2.05 C ATOM 91 CD LYS A 7 -0.339 9.352 -10.011 1.00 15.11 C ATOM 92 CE LYS A 7 -0.159 10.493 -9.022 1.00 1.33 C ATOM 93 NZ LYS A 7 0.818 11.504 -9.513 1.00 50.14 N ATOM 0 H LYS A 7 -3.141 6.283 -7.281 1.00 64.45 H new ATOM 0 HA LYS A 7 -1.572 6.117 -9.657 1.00 12.11 H new ATOM 0 HB2 LYS A 7 -2.667 8.107 -7.993 1.00 24.01 H new ATOM 0 HB3 LYS A 7 -0.935 8.312 -7.825 1.00 24.01 H new ATOM 0 HG2 LYS A 7 -1.832 7.935 -10.619 1.00 2.05 H new ATOM 0 HG3 LYS A 7 -2.479 9.370 -9.849 1.00 2.05 H new ATOM 0 HD2 LYS A 7 0.477 8.638 -9.897 1.00 15.11 H new ATOM 0 HD3 LYS A 7 -0.284 9.739 -11.029 1.00 15.11 H new ATOM 0 HE2 LYS A 7 -1.121 10.974 -8.844 1.00 1.33 H new ATOM 0 HE3 LYS A 7 0.180 10.095 -8.066 1.00 1.33 H new ATOM 0 HZ1 LYS A 7 0.661 12.407 -9.021 1.00 50.14 H new ATOM 0 HZ2 LYS A 7 1.785 11.172 -9.326 1.00 50.14 H new ATOM 0 HZ3 LYS A 7 0.691 11.641 -10.536 1.00 50.14 H new ATOM 107 N CYS A 8 0.866 6.086 -8.927 1.00 74.23 N ATOM 108 CA CYS A 8 2.228 5.737 -8.541 1.00 55.21 C ATOM 109 C CYS A 8 3.153 6.945 -8.660 1.00 72.34 C ATOM 110 O CYS A 8 2.936 7.826 -9.492 1.00 12.31 O ATOM 111 CB CYS A 8 2.750 4.593 -9.412 1.00 73.30 C ATOM 112 SG CYS A 8 3.166 3.082 -8.483 1.00 73.23 S ATOM 0 H CYS A 8 0.768 6.394 -9.894 1.00 74.23 H new ATOM 0 HA CYS A 8 2.213 5.414 -7.500 1.00 55.21 H new ATOM 0 HB2 CYS A 8 1.998 4.350 -10.163 1.00 73.30 H new ATOM 0 HB3 CYS A 8 3.636 4.933 -9.947 1.00 73.30 H new ATOM 117 N ASP A 9 4.184 6.977 -7.824 1.00 45.22 N ATOM 118 CA ASP A 9 5.144 8.075 -7.836 1.00 41.21 C ATOM 119 C ASP A 9 6.060 7.983 -9.053 1.00 1.15 C ATOM 120 O ASP A 9 6.537 8.997 -9.562 1.00 33.35 O ATOM 121 CB ASP A 9 5.977 8.067 -6.553 1.00 71.23 C ATOM 122 CG ASP A 9 6.875 9.283 -6.438 1.00 32.10 C ATOM 123 OD1 ASP A 9 6.404 10.399 -6.742 1.00 43.32 O ATOM 124 OD2 ASP A 9 8.048 9.119 -6.043 1.00 33.53 O ATOM 0 H ASP A 9 4.377 6.256 -7.129 1.00 45.22 H new ATOM 0 HA ASP A 9 4.588 9.011 -7.893 1.00 41.21 H new ATOM 0 HB2 ASP A 9 5.311 8.028 -5.691 1.00 71.23 H new ATOM 0 HB3 ASP A 9 6.587 7.164 -6.525 1.00 71.23 H new ATOM 129 N GLY A 10 6.303 6.760 -9.513 1.00 70.42 N ATOM 130 CA GLY A 10 7.162 6.558 -10.665 1.00 60.32 C ATOM 131 C GLY A 10 8.433 5.808 -10.317 1.00 14.12 C ATOM 132 O GLY A 10 8.610 4.656 -10.714 1.00 41.10 O ATOM 0 H GLY A 10 5.920 5.905 -9.109 1.00 70.42 H new ATOM 0 HA2 GLY A 10 6.616 6.005 -11.429 1.00 60.32 H new ATOM 0 HA3 GLY A 10 7.421 7.525 -11.095 1.00 60.32 H new ATOM 136 N ILE A 11 9.319 6.463 -9.574 1.00 70.52 N ATOM 137 CA ILE A 11 10.580 5.850 -9.173 1.00 54.34 C ATOM 138 C ILE A 11 10.341 4.586 -8.355 1.00 71.34 C ATOM 139 O ILE A 11 11.181 3.686 -8.326 1.00 21.14 O ATOM 140 CB ILE A 11 11.442 6.825 -8.351 1.00 4.24 C ATOM 141 CG1 ILE A 11 12.907 6.735 -8.785 1.00 11.52 C ATOM 142 CG2 ILE A 11 11.306 6.529 -6.865 1.00 32.34 C ATOM 143 CD1 ILE A 11 13.480 5.339 -8.692 1.00 60.34 C ATOM 0 H ILE A 11 9.187 7.417 -9.238 1.00 70.52 H new ATOM 0 HA ILE A 11 11.111 5.591 -10.089 1.00 54.34 H new ATOM 0 HB ILE A 11 11.090 7.840 -8.533 1.00 4.24 H new ATOM 0 HG12 ILE A 11 12.995 7.087 -9.813 1.00 11.52 H new ATOM 0 HG13 ILE A 11 13.503 7.406 -8.166 1.00 11.52 H new ATOM 0 HG21 ILE A 11 11.921 7.227 -6.297 1.00 32.34 H new ATOM 0 HG22 ILE A 11 10.264 6.638 -6.566 1.00 32.34 H new ATOM 0 HG23 ILE A 11 11.635 5.509 -6.665 1.00 32.34 H new ATOM 0 HD11 ILE A 11 14.521 5.351 -9.015 1.00 60.34 H new ATOM 0 HD12 ILE A 11 13.424 4.991 -7.661 1.00 60.34 H new ATOM 0 HD13 ILE A 11 12.909 4.668 -9.333 1.00 60.34 H new ATOM 155 N ILE A 12 9.190 4.524 -7.695 1.00 32.44 N ATOM 156 CA ILE A 12 8.839 3.368 -6.879 1.00 24.34 C ATOM 157 C ILE A 12 7.970 2.387 -7.659 1.00 2.32 C ATOM 158 O ILE A 12 6.751 2.537 -7.721 1.00 33.44 O ATOM 159 CB ILE A 12 8.096 3.788 -5.597 1.00 71.10 C ATOM 160 CG1 ILE A 12 8.924 4.806 -4.811 1.00 44.43 C ATOM 161 CG2 ILE A 12 7.791 2.570 -4.738 1.00 73.22 C ATOM 162 CD1 ILE A 12 8.258 6.158 -4.684 1.00 52.31 C ATOM 0 H ILE A 12 8.484 5.260 -7.709 1.00 32.44 H new ATOM 0 HA ILE A 12 9.775 2.881 -6.604 1.00 24.34 H new ATOM 0 HB ILE A 12 7.153 4.255 -5.879 1.00 71.10 H new ATOM 0 HG12 ILE A 12 9.119 4.411 -3.814 1.00 44.43 H new ATOM 0 HG13 ILE A 12 9.891 4.931 -5.299 1.00 44.43 H new ATOM 0 HG21 ILE A 12 7.266 2.883 -3.836 1.00 73.22 H new ATOM 0 HG22 ILE A 12 7.165 1.876 -5.300 1.00 73.22 H new ATOM 0 HG23 ILE A 12 8.723 2.077 -4.462 1.00 73.22 H new ATOM 0 HD11 ILE A 12 8.902 6.829 -4.115 1.00 52.31 H new ATOM 0 HD12 ILE A 12 8.087 6.574 -5.677 1.00 52.31 H new ATOM 0 HD13 ILE A 12 7.304 6.047 -4.168 1.00 52.31 H new ATOM 174 N ASN A 13 8.607 1.383 -8.252 1.00 62.20 N ATOM 175 CA ASN A 13 7.892 0.376 -9.028 1.00 11.03 C ATOM 176 C ASN A 13 7.454 -0.785 -8.140 1.00 0.11 C ATOM 177 O ASN A 13 6.996 -1.816 -8.631 1.00 54.35 O ATOM 178 CB ASN A 13 8.773 -0.142 -10.166 1.00 24.11 C ATOM 179 CG ASN A 13 9.074 0.928 -11.198 1.00 13.14 C ATOM 180 OD1 ASN A 13 8.543 0.902 -12.308 1.00 60.32 O ATOM 181 ND2 ASN A 13 9.929 1.877 -10.834 1.00 71.31 N ATOM 0 H ASN A 13 9.617 1.245 -8.210 1.00 62.20 H new ATOM 0 HA ASN A 13 7.002 0.843 -9.450 1.00 11.03 H new ATOM 0 HB2 ASN A 13 9.709 -0.519 -9.754 1.00 24.11 H new ATOM 0 HB3 ASN A 13 8.277 -0.982 -10.652 1.00 24.11 H new ATOM 0 HD21 ASN A 13 10.169 2.624 -11.485 1.00 71.31 H new ATOM 0 HD22 ASN A 13 10.345 1.859 -9.903 1.00 71.31 H new ATOM 188 N GLN A 14 7.599 -0.609 -6.830 1.00 54.55 N ATOM 189 CA GLN A 14 7.218 -1.642 -5.874 1.00 50.54 C ATOM 190 C GLN A 14 5.713 -1.628 -5.629 1.00 73.53 C ATOM 191 O GLN A 14 5.252 -1.257 -4.549 1.00 41.25 O ATOM 192 CB GLN A 14 7.963 -1.443 -4.554 1.00 25.35 C ATOM 193 CG GLN A 14 9.419 -1.877 -4.606 1.00 24.34 C ATOM 194 CD GLN A 14 10.350 -0.751 -5.009 1.00 42.22 C ATOM 195 OE1 GLN A 14 10.640 0.145 -4.216 1.00 12.13 O ATOM 196 NE2 GLN A 14 10.825 -0.790 -6.249 1.00 32.12 N ATOM 0 H GLN A 14 7.977 0.239 -6.407 1.00 54.55 H new ATOM 0 HA GLN A 14 7.490 -2.610 -6.295 1.00 50.54 H new ATOM 0 HB2 GLN A 14 7.916 -0.390 -4.275 1.00 25.35 H new ATOM 0 HB3 GLN A 14 7.453 -2.004 -3.770 1.00 25.35 H new ATOM 0 HG2 GLN A 14 9.716 -2.256 -3.628 1.00 24.34 H new ATOM 0 HG3 GLN A 14 9.524 -2.700 -5.313 1.00 24.34 H new ATOM 0 HE21 GLN A 14 10.559 -1.551 -6.873 1.00 32.12 H new ATOM 0 HE22 GLN A 14 11.456 -0.059 -6.577 1.00 32.12 H new ATOM 205 N CYS A 15 4.950 -2.036 -6.638 1.00 64.15 N ATOM 206 CA CYS A 15 3.497 -2.071 -6.534 1.00 13.11 C ATOM 207 C CYS A 15 3.003 -3.493 -6.283 1.00 3.23 C ATOM 208 O CYS A 15 2.996 -4.328 -7.187 1.00 74.24 O ATOM 209 CB CYS A 15 2.859 -1.516 -7.809 1.00 43.02 C ATOM 210 SG CYS A 15 1.055 -1.289 -7.701 1.00 20.41 S ATOM 0 H CYS A 15 5.315 -2.347 -7.538 1.00 64.15 H new ATOM 0 HA CYS A 15 3.204 -1.449 -5.689 1.00 13.11 H new ATOM 0 HB2 CYS A 15 3.321 -0.558 -8.046 1.00 43.02 H new ATOM 0 HB3 CYS A 15 3.081 -2.190 -8.636 1.00 43.02 H new ATOM 215 N CYS A 16 2.592 -3.761 -5.048 1.00 14.20 N ATOM 216 CA CYS A 16 2.097 -5.081 -4.676 1.00 15.41 C ATOM 217 C CYS A 16 0.974 -5.523 -5.610 1.00 33.44 C ATOM 218 O CYS A 16 1.115 -6.498 -6.348 1.00 35.40 O ATOM 219 CB CYS A 16 1.598 -5.072 -3.229 1.00 64.33 C ATOM 220 SG CYS A 16 2.815 -4.444 -2.028 1.00 31.13 S ATOM 0 H CYS A 16 2.592 -3.081 -4.288 1.00 14.20 H new ATOM 0 HA CYS A 16 2.920 -5.790 -4.765 1.00 15.41 H new ATOM 0 HB2 CYS A 16 0.697 -4.462 -3.170 1.00 64.33 H new ATOM 0 HB3 CYS A 16 1.315 -6.086 -2.947 1.00 64.33 H new ATOM 225 N ASP A 17 -0.140 -4.800 -5.571 1.00 21.21 N ATOM 226 CA ASP A 17 -1.287 -5.117 -6.414 1.00 1.21 C ATOM 227 C ASP A 17 -1.793 -3.871 -7.134 1.00 1.54 C ATOM 228 O ASP A 17 -1.495 -2.739 -6.751 1.00 12.12 O ATOM 229 CB ASP A 17 -2.410 -5.728 -5.575 1.00 14.20 C ATOM 230 CG ASP A 17 -2.378 -7.244 -5.580 1.00 4.55 C ATOM 231 OD1 ASP A 17 -2.736 -7.842 -6.616 1.00 12.04 O ATOM 232 OD2 ASP A 17 -1.993 -7.831 -4.547 1.00 64.34 O ATOM 0 H ASP A 17 -0.273 -3.991 -4.965 1.00 21.21 H new ATOM 0 HA ASP A 17 -0.967 -5.842 -7.162 1.00 1.21 H new ATOM 0 HB2 ASP A 17 -2.329 -5.369 -4.549 1.00 14.20 H new ATOM 0 HB3 ASP A 17 -3.372 -5.387 -5.957 1.00 14.20 H new ATOM 237 N PRO A 18 -2.576 -4.081 -8.202 1.00 43.33 N ATOM 238 CA PRO A 18 -2.936 -5.423 -8.668 1.00 34.24 C ATOM 239 C PRO A 18 -1.749 -6.167 -9.269 1.00 3.12 C ATOM 240 O PRO A 18 -1.478 -7.314 -8.913 1.00 52.12 O ATOM 241 CB PRO A 18 -3.997 -5.155 -9.738 1.00 43.44 C ATOM 242 CG PRO A 18 -3.703 -3.778 -10.225 1.00 42.35 C ATOM 243 CD PRO A 18 -3.169 -3.024 -9.039 1.00 44.01 C ATOM 0 HA PRO A 18 -3.284 -6.057 -7.853 1.00 34.24 H new ATOM 0 HB2 PRO A 18 -3.936 -5.883 -10.547 1.00 43.44 H new ATOM 0 HB3 PRO A 18 -5.003 -5.222 -9.324 1.00 43.44 H new ATOM 0 HG2 PRO A 18 -2.974 -3.798 -11.035 1.00 42.35 H new ATOM 0 HG3 PRO A 18 -4.602 -3.303 -10.617 1.00 42.35 H new ATOM 0 HD2 PRO A 18 -2.427 -2.282 -9.335 1.00 44.01 H new ATOM 0 HD3 PRO A 18 -3.960 -2.491 -8.512 1.00 44.01 H new ATOM 251 N TRP A 19 -1.043 -5.507 -10.180 1.00 55.22 N ATOM 252 CA TRP A 19 0.116 -6.106 -10.830 1.00 64.34 C ATOM 253 C TRP A 19 1.334 -5.195 -10.721 1.00 14.24 C ATOM 254 O TRP A 19 2.083 -5.257 -9.745 1.00 34.43 O ATOM 255 CB TRP A 19 -0.190 -6.394 -12.301 1.00 62.11 C ATOM 256 CG TRP A 19 -1.218 -7.468 -12.495 1.00 4.42 C ATOM 257 CD1 TRP A 19 -2.556 -7.293 -12.700 1.00 54.14 C ATOM 258 CD2 TRP A 19 -0.990 -8.881 -12.499 1.00 71.10 C ATOM 259 NE1 TRP A 19 -3.175 -8.513 -12.832 1.00 41.21 N ATOM 260 CE2 TRP A 19 -2.236 -9.503 -12.713 1.00 42.14 C ATOM 261 CE3 TRP A 19 0.145 -9.682 -12.345 1.00 14.03 C ATOM 262 CZ2 TRP A 19 -2.376 -10.887 -12.775 1.00 43.25 C ATOM 263 CZ3 TRP A 19 0.004 -11.055 -12.406 1.00 70.33 C ATOM 264 CH2 TRP A 19 -1.248 -11.647 -12.621 1.00 11.41 C ATOM 0 H TRP A 19 -1.253 -4.557 -10.485 1.00 55.22 H new ATOM 0 HA TRP A 19 0.341 -7.044 -10.322 1.00 64.34 H new ATOM 0 HB2 TRP A 19 -0.538 -5.478 -12.778 1.00 62.11 H new ATOM 0 HB3 TRP A 19 0.731 -6.687 -12.806 1.00 62.11 H new ATOM 0 HD1 TRP A 19 -3.055 -6.337 -12.751 1.00 54.14 H new ATOM 0 HE1 TRP A 19 -4.172 -8.658 -12.993 1.00 41.21 H new ATOM 0 HE3 TRP A 19 1.115 -9.236 -12.181 1.00 14.03 H new ATOM 0 HZ2 TRP A 19 -3.340 -11.345 -12.939 1.00 43.25 H new ATOM 0 HZ3 TRP A 19 0.874 -11.683 -12.286 1.00 70.33 H new ATOM 0 HH2 TRP A 19 -1.324 -12.723 -12.666 1.00 11.41 H new ATOM 275 N LEU A 20 1.526 -4.348 -11.726 1.00 60.42 N ATOM 276 CA LEU A 20 2.654 -3.423 -11.742 1.00 55.21 C ATOM 277 C LEU A 20 2.189 -2.004 -12.056 1.00 61.31 C ATOM 278 O LEU A 20 1.104 -1.801 -12.602 1.00 21.22 O ATOM 279 CB LEU A 20 3.692 -3.871 -12.772 1.00 23.24 C ATOM 280 CG LEU A 20 3.140 -4.466 -14.067 1.00 71.33 C ATOM 281 CD1 LEU A 20 2.374 -3.414 -14.854 1.00 35.13 C ATOM 282 CD2 LEU A 20 4.266 -5.049 -14.909 1.00 53.01 C ATOM 0 H LEU A 20 0.915 -4.282 -12.540 1.00 60.42 H new ATOM 0 HA LEU A 20 3.109 -3.426 -10.752 1.00 55.21 H new ATOM 0 HB2 LEU A 20 4.315 -3.014 -13.027 1.00 23.24 H new ATOM 0 HB3 LEU A 20 4.342 -4.610 -12.305 1.00 23.24 H new ATOM 0 HG LEU A 20 2.451 -5.271 -13.810 1.00 71.33 H new ATOM 0 HD11 LEU A 20 1.988 -3.856 -15.773 1.00 35.13 H new ATOM 0 HD12 LEU A 20 1.543 -3.043 -14.253 1.00 35.13 H new ATOM 0 HD13 LEU A 20 3.040 -2.587 -15.101 1.00 35.13 H new ATOM 0 HD21 LEU A 20 3.854 -5.468 -15.827 1.00 53.01 H new ATOM 0 HD22 LEU A 20 4.979 -4.263 -15.157 1.00 53.01 H new ATOM 0 HD23 LEU A 20 4.772 -5.834 -14.347 1.00 53.01 H new ATOM 294 N CYS A 21 3.019 -1.026 -11.710 1.00 15.51 N ATOM 295 CA CYS A 21 2.695 0.375 -11.956 1.00 31.41 C ATOM 296 C CYS A 21 3.218 0.823 -13.318 1.00 21.35 C ATOM 297 O CYS A 21 4.425 0.819 -13.564 1.00 53.40 O ATOM 298 CB CYS A 21 3.286 1.257 -10.855 1.00 14.34 C ATOM 299 SG CYS A 21 2.130 1.624 -9.495 1.00 74.52 S ATOM 0 H CYS A 21 3.921 -1.177 -11.258 1.00 15.51 H new ATOM 0 HA CYS A 21 1.610 0.478 -11.951 1.00 31.41 H new ATOM 0 HB2 CYS A 21 4.168 0.765 -10.445 1.00 14.34 H new ATOM 0 HB3 CYS A 21 3.620 2.196 -11.297 1.00 14.34 H new ATOM 304 N THR A 22 2.301 1.209 -14.200 1.00 25.32 N ATOM 305 CA THR A 22 2.669 1.659 -15.536 1.00 71.34 C ATOM 306 C THR A 22 1.827 2.855 -15.964 1.00 41.34 C ATOM 307 O THR A 22 0.621 2.915 -15.722 1.00 44.22 O ATOM 308 CB THR A 22 2.504 0.532 -16.574 1.00 11.03 C ATOM 309 OG1 THR A 22 3.743 -0.166 -16.740 1.00 60.01 O ATOM 310 CG2 THR A 22 2.047 1.092 -17.913 1.00 25.34 C ATOM 0 H THR A 22 1.298 1.219 -14.013 1.00 25.32 H new ATOM 0 HA THR A 22 3.718 1.953 -15.493 1.00 71.34 H new ATOM 0 HB THR A 22 1.744 -0.160 -16.210 1.00 11.03 H new ATOM 0 HG1 THR A 22 3.629 -0.882 -17.400 1.00 60.01 H new ATOM 0 HG21 THR A 22 1.937 0.278 -18.630 1.00 25.34 H new ATOM 0 HG22 THR A 22 1.089 1.597 -17.788 1.00 25.34 H new ATOM 0 HG23 THR A 22 2.787 1.803 -18.282 1.00 25.34 H new ATOM 318 N PRO A 23 2.474 3.832 -16.617 1.00 4.21 N ATOM 319 CA PRO A 23 3.909 3.772 -16.910 1.00 44.23 C ATOM 320 C PRO A 23 4.764 3.910 -15.655 1.00 0.30 C ATOM 321 O PRO A 23 4.275 4.244 -14.575 1.00 72.44 O ATOM 322 CB PRO A 23 4.131 4.966 -17.842 1.00 42.12 C ATOM 323 CG PRO A 23 3.036 5.918 -17.506 1.00 32.05 C ATOM 324 CD PRO A 23 1.855 5.071 -17.118 1.00 64.31 C ATOM 0 HA PRO A 23 4.196 2.815 -17.345 1.00 44.23 H new ATOM 0 HB2 PRO A 23 5.110 5.417 -17.681 1.00 42.12 H new ATOM 0 HB3 PRO A 23 4.086 4.665 -18.889 1.00 42.12 H new ATOM 0 HG2 PRO A 23 3.329 6.577 -16.689 1.00 32.05 H new ATOM 0 HG3 PRO A 23 2.797 6.554 -18.358 1.00 32.05 H new ATOM 0 HD2 PRO A 23 1.248 5.555 -16.353 1.00 64.31 H new ATOM 0 HD3 PRO A 23 1.202 4.878 -17.969 1.00 64.31 H new ATOM 332 N PRO A 24 6.072 3.649 -15.797 1.00 10.12 N ATOM 333 CA PRO A 24 7.022 3.739 -14.684 1.00 64.14 C ATOM 334 C PRO A 24 7.258 5.178 -14.238 1.00 20.20 C ATOM 335 O PRO A 24 7.912 5.424 -13.224 1.00 33.43 O ATOM 336 CB PRO A 24 8.307 3.142 -15.266 1.00 15.32 C ATOM 337 CG PRO A 24 8.190 3.352 -16.736 1.00 53.11 C ATOM 338 CD PRO A 24 6.724 3.247 -17.054 1.00 71.44 C ATOM 0 HA PRO A 24 6.659 3.222 -13.796 1.00 64.14 H new ATOM 0 HB2 PRO A 24 9.191 3.637 -14.864 1.00 15.32 H new ATOM 0 HB3 PRO A 24 8.397 2.083 -15.023 1.00 15.32 H new ATOM 0 HG2 PRO A 24 8.583 4.327 -17.023 1.00 53.11 H new ATOM 0 HG3 PRO A 24 8.763 2.604 -17.284 1.00 53.11 H new ATOM 0 HD2 PRO A 24 6.444 3.902 -17.879 1.00 71.44 H new ATOM 0 HD3 PRO A 24 6.447 2.233 -17.344 1.00 71.44 H new ATOM 346 N ILE A 25 6.722 6.124 -15.001 1.00 13.42 N ATOM 347 CA ILE A 25 6.873 7.539 -14.682 1.00 31.41 C ATOM 348 C ILE A 25 5.528 8.173 -14.345 1.00 52.11 C ATOM 349 O ILE A 25 4.909 8.824 -15.187 1.00 42.44 O ATOM 350 CB ILE A 25 7.516 8.313 -15.848 1.00 14.02 C ATOM 351 CG1 ILE A 25 8.881 7.716 -16.194 1.00 61.11 C ATOM 352 CG2 ILE A 25 7.650 9.787 -15.495 1.00 30.35 C ATOM 353 CD1 ILE A 25 9.421 8.177 -17.530 1.00 2.44 C ATOM 0 H ILE A 25 6.179 5.937 -15.844 1.00 13.42 H new ATOM 0 HA ILE A 25 7.528 7.599 -13.812 1.00 31.41 H new ATOM 0 HB ILE A 25 6.871 8.226 -16.722 1.00 14.02 H new ATOM 0 HG12 ILE A 25 9.593 7.981 -15.412 1.00 61.11 H new ATOM 0 HG13 ILE A 25 8.802 6.629 -16.199 1.00 61.11 H new ATOM 0 HG21 ILE A 25 8.106 10.321 -16.329 1.00 30.35 H new ATOM 0 HG22 ILE A 25 6.663 10.204 -15.293 1.00 30.35 H new ATOM 0 HG23 ILE A 25 8.277 9.894 -14.610 1.00 30.35 H new ATOM 0 HD11 ILE A 25 10.391 7.714 -17.710 1.00 2.44 H new ATOM 0 HD12 ILE A 25 8.729 7.888 -18.321 1.00 2.44 H new ATOM 0 HD13 ILE A 25 9.532 9.261 -17.523 1.00 2.44 H new ATOM 365 N ILE A 26 5.082 7.980 -13.108 1.00 71.05 N ATOM 366 CA ILE A 26 3.811 8.536 -12.659 1.00 65.15 C ATOM 367 C ILE A 26 2.652 7.998 -13.491 1.00 13.41 C ATOM 368 O ILE A 26 2.402 8.464 -14.602 1.00 2.32 O ATOM 369 CB ILE A 26 3.812 10.074 -12.734 1.00 43.23 C ATOM 370 CG1 ILE A 26 4.939 10.648 -11.873 1.00 22.23 C ATOM 371 CG2 ILE A 26 2.466 10.627 -12.291 1.00 71.22 C ATOM 372 CD1 ILE A 26 6.265 10.741 -12.596 1.00 32.05 C ATOM 0 H ILE A 26 5.582 7.443 -12.399 1.00 71.05 H new ATOM 0 HA ILE A 26 3.682 8.231 -11.620 1.00 65.15 H new ATOM 0 HB ILE A 26 3.983 10.372 -13.768 1.00 43.23 H new ATOM 0 HG12 ILE A 26 4.652 11.641 -11.528 1.00 22.23 H new ATOM 0 HG13 ILE A 26 5.061 10.026 -10.986 1.00 22.23 H new ATOM 0 HG21 ILE A 26 2.483 11.715 -12.350 1.00 71.22 H new ATOM 0 HG22 ILE A 26 1.682 10.240 -12.942 1.00 71.22 H new ATOM 0 HG23 ILE A 26 2.268 10.322 -11.264 1.00 71.22 H new ATOM 0 HD11 ILE A 26 7.017 11.156 -11.925 1.00 32.05 H new ATOM 0 HD12 ILE A 26 6.575 9.747 -12.917 1.00 32.05 H new ATOM 0 HD13 ILE A 26 6.160 11.387 -13.467 1.00 32.05 H new ATOM 384 N GLY A 27 1.944 7.015 -12.943 1.00 71.24 N ATOM 385 CA GLY A 27 0.817 6.431 -13.647 1.00 62.15 C ATOM 386 C GLY A 27 -0.149 5.729 -12.714 1.00 60.20 C ATOM 387 O GLY A 27 -0.344 6.155 -11.576 1.00 12.14 O ATOM 0 H GLY A 27 2.131 6.613 -12.024 1.00 71.24 H new ATOM 0 HA2 GLY A 27 0.288 7.213 -14.191 1.00 62.15 H new ATOM 0 HA3 GLY A 27 1.184 5.720 -14.387 1.00 62.15 H new ATOM 391 N PHE A 28 -0.757 4.650 -13.196 1.00 51.24 N ATOM 392 CA PHE A 28 -1.711 3.889 -12.398 1.00 62.10 C ATOM 393 C PHE A 28 -1.382 2.399 -12.433 1.00 13.23 C ATOM 394 O PHE A 28 -1.038 1.852 -13.481 1.00 24.14 O ATOM 395 CB PHE A 28 -3.135 4.121 -12.908 1.00 23.32 C ATOM 396 CG PHE A 28 -3.575 5.555 -12.826 1.00 63.51 C ATOM 397 CD1 PHE A 28 -3.901 6.124 -11.606 1.00 1.31 C ATOM 398 CD2 PHE A 28 -3.662 6.333 -13.969 1.00 65.42 C ATOM 399 CE1 PHE A 28 -4.307 7.443 -11.528 1.00 42.22 C ATOM 400 CE2 PHE A 28 -4.066 7.652 -13.898 1.00 14.24 C ATOM 401 CZ PHE A 28 -4.388 8.208 -12.675 1.00 55.42 C ATOM 0 H PHE A 28 -0.606 4.283 -14.136 1.00 51.24 H new ATOM 0 HA PHE A 28 -1.642 4.235 -11.367 1.00 62.10 H new ATOM 0 HB2 PHE A 28 -3.200 3.788 -13.944 1.00 23.32 H new ATOM 0 HB3 PHE A 28 -3.824 3.504 -12.331 1.00 23.32 H new ATOM 0 HD1 PHE A 28 -3.837 5.531 -10.706 1.00 1.31 H new ATOM 0 HD2 PHE A 28 -3.411 5.903 -14.927 1.00 65.42 H new ATOM 0 HE1 PHE A 28 -4.561 7.875 -10.571 1.00 42.22 H new ATOM 0 HE2 PHE A 28 -4.130 8.247 -14.797 1.00 14.24 H new ATOM 0 HZ PHE A 28 -4.703 9.239 -12.616 1.00 55.42 H new ATOM 411 N CYS A 29 -1.491 1.749 -11.279 1.00 71.53 N ATOM 412 CA CYS A 29 -1.205 0.323 -11.175 1.00 72.31 C ATOM 413 C CYS A 29 -2.355 -0.505 -11.741 1.00 35.44 C ATOM 414 O CYS A 29 -3.516 -0.307 -11.377 1.00 5.00 O ATOM 415 CB CYS A 29 -0.954 -0.063 -9.716 1.00 63.01 C ATOM 416 SG CYS A 29 0.229 -1.432 -9.502 1.00 42.13 S ATOM 0 H CYS A 29 -1.775 2.187 -10.403 1.00 71.53 H new ATOM 0 HA CYS A 29 -0.308 0.114 -11.759 1.00 72.31 H new ATOM 0 HB2 CYS A 29 -0.584 0.810 -9.179 1.00 63.01 H new ATOM 0 HB3 CYS A 29 -1.902 -0.341 -9.257 1.00 63.01 H new ATOM 421 N LEU A 30 -2.026 -1.434 -12.632 1.00 11.04 N ATOM 422 CA LEU A 30 -3.031 -2.293 -13.248 1.00 21.40 C ATOM 423 C LEU A 30 -2.495 -3.709 -13.437 1.00 43.24 C ATOM 424 O LEU A 30 -1.712 -3.970 -14.350 1.00 43.25 O ATOM 425 CB LEU A 30 -3.467 -1.716 -14.596 1.00 23.31 C ATOM 426 CG LEU A 30 -4.086 -0.319 -14.559 1.00 51.20 C ATOM 427 CD1 LEU A 30 -3.594 0.514 -15.732 1.00 50.33 C ATOM 428 CD2 LEU A 30 -5.605 -0.408 -14.566 1.00 31.31 C ATOM 0 H LEU A 30 -1.071 -1.612 -12.944 1.00 11.04 H new ATOM 0 HA LEU A 30 -3.893 -2.336 -12.583 1.00 21.40 H new ATOM 0 HB2 LEU A 30 -2.599 -1.690 -15.255 1.00 23.31 H new ATOM 0 HB3 LEU A 30 -4.188 -2.399 -15.045 1.00 23.31 H new ATOM 0 HG LEU A 30 -3.775 0.171 -13.636 1.00 51.20 H new ATOM 0 HD11 LEU A 30 -4.045 1.505 -15.689 1.00 50.33 H new ATOM 0 HD12 LEU A 30 -2.509 0.607 -15.683 1.00 50.33 H new ATOM 0 HD13 LEU A 30 -3.874 0.028 -16.666 1.00 50.33 H new ATOM 0 HD21 LEU A 30 -6.028 0.596 -14.539 1.00 31.31 H new ATOM 0 HD22 LEU A 30 -5.935 -0.917 -15.471 1.00 31.31 H new ATOM 0 HD23 LEU A 30 -5.941 -0.967 -13.692 1.00 31.31 H new TER 440 LEU A 30