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) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 167:sc= -0.27 (180deg=-0.476) USER MOD Single : A 13 ASN : amide:sc= -0.447 X(o=-0.45,f=-0.21) USER MOD Single : A 14 GLN : amide:sc= -0.045 X(o=-0.045,f=-0.44) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.888 -0.042 0.426 1.00 43.22 N ATOM 2 CA CYS A 1 1.492 -0.467 -0.831 1.00 64.20 C ATOM 3 C CYS A 1 0.642 -0.028 -2.019 1.00 75.44 C ATOM 4 O CYS A 1 0.332 -0.828 -2.903 1.00 33.31 O ATOM 5 CB CYS A 1 1.667 -1.987 -0.848 1.00 61.04 C ATOM 6 SG CYS A 1 3.147 -2.555 -1.746 1.00 21.01 S ATOM 0 H1 CYS A 1 1.484 -0.352 1.220 1.00 43.22 H new ATOM 0 H2 CYS A 1 0.806 0.995 0.439 1.00 43.22 H new ATOM 0 H3 CYS A 1 -0.058 -0.465 0.517 1.00 43.22 H new ATOM 0 HA CYS A 1 2.471 0.006 -0.913 1.00 64.20 H new ATOM 0 HB2 CYS A 1 1.718 -2.348 0.179 1.00 61.04 H new ATOM 0 HB3 CYS A 1 0.785 -2.439 -1.301 1.00 61.04 H new ATOM 11 N ILE A 2 0.268 1.247 -2.034 1.00 31.44 N ATOM 12 CA ILE A 2 -0.545 1.792 -3.113 1.00 74.24 C ATOM 13 C ILE A 2 -1.919 1.131 -3.154 1.00 53.41 C ATOM 14 O ILE A 2 -2.032 -0.078 -3.351 1.00 73.01 O ATOM 15 CB ILE A 2 0.140 1.610 -4.481 1.00 14.42 C ATOM 16 CG1 ILE A 2 1.505 2.301 -4.487 1.00 70.13 C ATOM 17 CG2 ILE A 2 -0.743 2.159 -5.592 1.00 42.11 C ATOM 18 CD1 ILE A 2 1.422 3.805 -4.344 1.00 64.43 C ATOM 0 H ILE A 2 0.516 1.922 -1.310 1.00 31.44 H new ATOM 0 HA ILE A 2 -0.662 2.857 -2.913 1.00 74.24 H new ATOM 0 HB ILE A 2 0.292 0.545 -4.657 1.00 14.42 H new ATOM 0 HG12 ILE A 2 2.110 1.900 -3.674 1.00 70.13 H new ATOM 0 HG13 ILE A 2 2.021 2.060 -5.417 1.00 70.13 H new ATOM 0 HG21 ILE A 2 -0.246 2.023 -6.552 1.00 42.11 H new ATOM 0 HG22 ILE A 2 -1.694 1.627 -5.597 1.00 42.11 H new ATOM 0 HG23 ILE A 2 -0.922 3.221 -5.423 1.00 42.11 H new ATOM 0 HD11 ILE A 2 2.427 4.228 -4.356 1.00 64.43 H new ATOM 0 HD12 ILE A 2 0.844 4.218 -5.171 1.00 64.43 H new ATOM 0 HD13 ILE A 2 0.935 4.055 -3.401 1.00 64.43 H new ATOM 30 N ALA A 3 -2.962 1.935 -2.968 1.00 64.31 N ATOM 31 CA ALA A 3 -4.329 1.429 -2.987 1.00 44.34 C ATOM 32 C ALA A 3 -4.652 0.773 -4.325 1.00 54.03 C ATOM 33 O ALA A 3 -3.987 1.026 -5.330 1.00 4.32 O ATOM 34 CB ALA A 3 -5.311 2.554 -2.698 1.00 13.14 C ATOM 0 H ALA A 3 -2.886 2.939 -2.803 1.00 64.31 H new ATOM 0 HA ALA A 3 -4.422 0.671 -2.209 1.00 44.34 H new ATOM 0 HB1 ALA A 3 -6.328 2.163 -2.715 1.00 13.14 H new ATOM 0 HB2 ALA A 3 -5.101 2.976 -1.715 1.00 13.14 H new ATOM 0 HB3 ALA A 3 -5.208 3.330 -3.456 1.00 13.14 H new ATOM 40 N HIS A 4 -5.678 -0.072 -4.332 1.00 35.13 N ATOM 41 CA HIS A 4 -6.090 -0.765 -5.547 1.00 74.22 C ATOM 42 C HIS A 4 -6.279 0.220 -6.697 1.00 64.21 C ATOM 43 O HIS A 4 -7.121 1.115 -6.629 1.00 73.11 O ATOM 44 CB HIS A 4 -7.387 -1.538 -5.304 1.00 54.45 C ATOM 45 CG HIS A 4 -7.177 -3.001 -5.063 1.00 41.32 C ATOM 46 ND1 HIS A 4 -6.774 -3.513 -3.848 1.00 44.30 N ATOM 47 CD2 HIS A 4 -7.318 -4.064 -5.889 1.00 50.54 C ATOM 48 CE1 HIS A 4 -6.674 -4.827 -3.938 1.00 1.12 C ATOM 49 NE2 HIS A 4 -6.999 -5.187 -5.166 1.00 54.43 N ATOM 0 H HIS A 4 -6.239 -0.293 -3.510 1.00 35.13 H new ATOM 0 HA HIS A 4 -5.303 -1.468 -5.819 1.00 74.22 H new ATOM 0 HB2 HIS A 4 -7.901 -1.107 -4.445 1.00 54.45 H new ATOM 0 HB3 HIS A 4 -8.043 -1.411 -6.165 1.00 54.45 H new ATOM 0 HD2 HIS A 4 -7.624 -4.034 -6.924 1.00 50.54 H new ATOM 0 HE1 HIS A 4 -6.377 -5.494 -3.142 1.00 1.12 H new ATOM 0 HE2 HIS A 4 -7.011 -6.144 -5.520 1.00 54.43 H new ATOM 57 N TYR A 5 -5.488 0.049 -7.751 1.00 54.00 N ATOM 58 CA TYR A 5 -5.566 0.925 -8.914 1.00 62.12 C ATOM 59 C TYR A 5 -5.267 2.370 -8.529 1.00 14.55 C ATOM 60 O TYR A 5 -5.857 3.304 -9.071 1.00 12.14 O ATOM 61 CB TYR A 5 -6.951 0.832 -9.557 1.00 44.32 C ATOM 62 CG TYR A 5 -7.499 -0.575 -9.613 1.00 75.40 C ATOM 63 CD1 TYR A 5 -6.676 -1.651 -9.922 1.00 21.23 C ATOM 64 CD2 TYR A 5 -8.841 -0.830 -9.358 1.00 53.22 C ATOM 65 CE1 TYR A 5 -7.173 -2.939 -9.975 1.00 20.14 C ATOM 66 CE2 TYR A 5 -9.347 -2.114 -9.407 1.00 63.54 C ATOM 67 CZ TYR A 5 -8.509 -3.166 -9.716 1.00 43.32 C ATOM 68 OH TYR A 5 -9.009 -4.447 -9.768 1.00 4.34 O ATOM 0 H TYR A 5 -4.786 -0.688 -7.824 1.00 54.00 H new ATOM 0 HA TYR A 5 -4.816 0.598 -9.634 1.00 62.12 H new ATOM 0 HB2 TYR A 5 -7.644 1.461 -8.999 1.00 44.32 H new ATOM 0 HB3 TYR A 5 -6.900 1.234 -10.569 1.00 44.32 H new ATOM 0 HD1 TYR A 5 -5.629 -1.477 -10.124 1.00 21.23 H new ATOM 0 HD2 TYR A 5 -9.500 -0.009 -9.117 1.00 53.22 H new ATOM 0 HE1 TYR A 5 -6.519 -3.764 -10.218 1.00 20.14 H new ATOM 0 HE2 TYR A 5 -10.393 -2.294 -9.205 1.00 63.54 H new ATOM 0 HH TYR A 5 -9.966 -4.433 -9.559 1.00 4.34 H new ATOM 78 N GLY A 6 -4.345 2.547 -7.587 1.00 32.31 N ATOM 79 CA GLY A 6 -3.983 3.880 -7.144 1.00 3.31 C ATOM 80 C GLY A 6 -2.832 4.463 -7.940 1.00 25.34 C ATOM 81 O GLY A 6 -2.155 3.749 -8.681 1.00 11.21 O ATOM 0 H GLY A 6 -3.843 1.790 -7.123 1.00 32.31 H new ATOM 0 HA2 GLY A 6 -4.849 4.536 -7.230 1.00 3.31 H new ATOM 0 HA3 GLY A 6 -3.711 3.848 -6.089 1.00 3.31 H new ATOM 85 N LYS A 7 -2.608 5.764 -7.788 1.00 71.32 N ATOM 86 CA LYS A 7 -1.531 6.443 -8.498 1.00 53.34 C ATOM 87 C LYS A 7 -0.170 6.022 -7.955 1.00 21.42 C ATOM 88 O LYS A 7 -0.045 5.643 -6.790 1.00 14.34 O ATOM 89 CB LYS A 7 -1.692 7.961 -8.379 1.00 71.55 C ATOM 90 CG LYS A 7 -1.576 8.690 -9.706 1.00 43.44 C ATOM 91 CD LYS A 7 -0.225 9.371 -9.852 1.00 21.11 C ATOM 92 CE LYS A 7 -0.061 10.505 -8.852 1.00 35.14 C ATOM 93 NZ LYS A 7 0.967 11.488 -9.291 1.00 1.12 N ATOM 0 H LYS A 7 -3.159 6.369 -7.179 1.00 71.32 H new ATOM 0 HA LYS A 7 -1.587 6.158 -9.549 1.00 53.34 H new ATOM 0 HB2 LYS A 7 -2.663 8.181 -7.936 1.00 71.55 H new ATOM 0 HB3 LYS A 7 -0.935 8.346 -7.695 1.00 71.55 H new ATOM 0 HG2 LYS A 7 -1.719 7.984 -10.524 1.00 43.44 H new ATOM 0 HG3 LYS A 7 -2.369 9.433 -9.784 1.00 43.44 H new ATOM 0 HD2 LYS A 7 0.570 8.639 -9.707 1.00 21.11 H new ATOM 0 HD3 LYS A 7 -0.120 9.760 -10.865 1.00 21.11 H new ATOM 0 HE2 LYS A 7 -1.016 11.013 -8.720 1.00 35.14 H new ATOM 0 HE3 LYS A 7 0.219 10.096 -7.882 1.00 35.14 H new ATOM 0 HZ1 LYS A 7 0.897 12.347 -8.709 1.00 1.12 H new ATOM 0 HZ2 LYS A 7 1.914 11.072 -9.182 1.00 1.12 H new ATOM 0 HZ3 LYS A 7 0.809 11.733 -10.289 1.00 1.12 H new ATOM 107 N CYS A 8 0.849 6.090 -8.805 1.00 51.41 N ATOM 108 CA CYS A 8 2.202 5.717 -8.410 1.00 53.04 C ATOM 109 C CYS A 8 3.148 6.909 -8.519 1.00 24.14 C ATOM 110 O CYS A 8 2.909 7.837 -9.291 1.00 70.14 O ATOM 111 CB CYS A 8 2.710 4.567 -9.281 1.00 64.25 C ATOM 112 SG CYS A 8 3.068 3.037 -8.359 1.00 3.32 S ATOM 0 H CYS A 8 0.763 6.400 -9.773 1.00 51.41 H new ATOM 0 HA CYS A 8 2.174 5.392 -7.370 1.00 53.04 H new ATOM 0 HB2 CYS A 8 1.966 4.351 -10.048 1.00 64.25 H new ATOM 0 HB3 CYS A 8 3.615 4.888 -9.796 1.00 64.25 H new ATOM 117 N ASP A 9 4.224 6.876 -7.739 1.00 73.33 N ATOM 118 CA ASP A 9 5.208 7.952 -7.748 1.00 32.21 C ATOM 119 C ASP A 9 6.043 7.914 -9.024 1.00 23.13 C ATOM 120 O ASP A 9 6.432 8.954 -9.554 1.00 64.51 O ATOM 121 CB ASP A 9 6.119 7.849 -6.524 1.00 33.44 C ATOM 122 CG ASP A 9 5.357 7.995 -5.221 1.00 51.01 C ATOM 123 OD1 ASP A 9 4.131 8.224 -5.274 1.00 75.31 O ATOM 124 OD2 ASP A 9 5.987 7.882 -4.149 1.00 21.23 O ATOM 0 H ASP A 9 4.436 6.116 -7.093 1.00 73.33 H new ATOM 0 HA ASP A 9 4.673 8.901 -7.714 1.00 32.21 H new ATOM 0 HB2 ASP A 9 6.631 6.887 -6.536 1.00 33.44 H new ATOM 0 HB3 ASP A 9 6.887 8.620 -6.581 1.00 33.44 H new ATOM 129 N GLY A 10 6.317 6.707 -9.511 1.00 15.23 N ATOM 130 CA GLY A 10 7.105 6.556 -10.719 1.00 43.35 C ATOM 131 C GLY A 10 8.408 5.821 -10.474 1.00 11.02 C ATOM 132 O GLY A 10 8.581 4.686 -10.918 1.00 72.25 O ATOM 0 H GLY A 10 6.007 5.831 -9.090 1.00 15.23 H new ATOM 0 HA2 GLY A 10 6.521 6.016 -11.464 1.00 43.35 H new ATOM 0 HA3 GLY A 10 7.320 7.541 -11.134 1.00 43.35 H new ATOM 136 N ILE A 11 9.327 6.469 -9.766 1.00 13.03 N ATOM 137 CA ILE A 11 10.620 5.869 -9.463 1.00 2.23 C ATOM 138 C ILE A 11 10.454 4.571 -8.679 1.00 44.53 C ATOM 139 O ILE A 11 11.312 3.689 -8.732 1.00 11.33 O ATOM 140 CB ILE A 11 11.512 6.832 -8.657 1.00 22.23 C ATOM 141 CG1 ILE A 11 12.949 6.791 -9.182 1.00 54.30 C ATOM 142 CG2 ILE A 11 11.473 6.477 -7.178 1.00 0.22 C ATOM 143 CD1 ILE A 11 13.554 5.405 -9.180 1.00 51.00 C ATOM 0 H ILE A 11 9.200 7.409 -9.392 1.00 13.03 H new ATOM 0 HA ILE A 11 11.100 5.655 -10.418 1.00 2.23 H new ATOM 0 HB ILE A 11 11.129 7.845 -8.778 1.00 22.23 H new ATOM 0 HG12 ILE A 11 12.967 7.185 -10.198 1.00 54.30 H new ATOM 0 HG13 ILE A 11 13.568 7.450 -8.573 1.00 54.30 H new ATOM 0 HG21 ILE A 11 12.108 7.166 -6.622 1.00 0.22 H new ATOM 0 HG22 ILE A 11 10.449 6.552 -6.813 1.00 0.22 H new ATOM 0 HG23 ILE A 11 11.834 5.458 -7.039 1.00 0.22 H new ATOM 0 HD11 ILE A 11 14.573 5.452 -9.565 1.00 51.00 H new ATOM 0 HD12 ILE A 11 13.568 5.016 -8.162 1.00 51.00 H new ATOM 0 HD13 ILE A 11 12.958 4.747 -9.812 1.00 51.00 H new ATOM 155 N ILE A 12 9.346 4.461 -7.955 1.00 53.44 N ATOM 156 CA ILE A 12 9.066 3.270 -7.164 1.00 1.05 C ATOM 157 C ILE A 12 8.144 2.315 -7.914 1.00 63.12 C ATOM 158 O ILE A 12 6.927 2.492 -7.926 1.00 20.23 O ATOM 159 CB ILE A 12 8.422 3.631 -5.812 1.00 21.22 C ATOM 160 CG1 ILE A 12 9.352 4.540 -5.006 1.00 21.24 C ATOM 161 CG2 ILE A 12 8.095 2.369 -5.027 1.00 62.14 C ATOM 162 CD1 ILE A 12 8.725 5.864 -4.629 1.00 45.23 C ATOM 0 H ILE A 12 8.627 5.183 -7.900 1.00 53.44 H new ATOM 0 HA ILE A 12 10.023 2.780 -6.983 1.00 1.05 H new ATOM 0 HB ILE A 12 7.493 4.169 -6.001 1.00 21.22 H new ATOM 0 HG12 ILE A 12 9.658 4.020 -4.098 1.00 21.24 H new ATOM 0 HG13 ILE A 12 10.256 4.727 -5.586 1.00 21.24 H new ATOM 0 HG21 ILE A 12 7.641 2.641 -4.074 1.00 62.14 H new ATOM 0 HG22 ILE A 12 7.399 1.755 -5.599 1.00 62.14 H new ATOM 0 HG23 ILE A 12 9.011 1.806 -4.845 1.00 62.14 H new ATOM 0 HD11 ILE A 12 9.441 6.457 -4.059 1.00 45.23 H new ATOM 0 HD12 ILE A 12 8.445 6.404 -5.533 1.00 45.23 H new ATOM 0 HD13 ILE A 12 7.837 5.686 -4.022 1.00 45.23 H new ATOM 174 N ASN A 13 8.734 1.301 -8.539 1.00 61.20 N ATOM 175 CA ASN A 13 7.966 0.316 -9.292 1.00 34.15 C ATOM 176 C ASN A 13 7.543 -0.845 -8.396 1.00 2.54 C ATOM 177 O ASN A 13 7.044 -1.862 -8.876 1.00 2.22 O ATOM 178 CB ASN A 13 8.786 -0.209 -10.471 1.00 43.35 C ATOM 179 CG ASN A 13 9.097 0.874 -11.487 1.00 11.24 C ATOM 180 OD1 ASN A 13 8.533 0.895 -12.581 1.00 21.02 O ATOM 181 ND2 ASN A 13 9.998 1.781 -11.127 1.00 63.23 N ATOM 0 H ASN A 13 9.741 1.140 -8.539 1.00 61.20 H new ATOM 0 HA ASN A 13 7.069 0.805 -9.671 1.00 34.15 H new ATOM 0 HB2 ASN A 13 9.719 -0.634 -10.101 1.00 43.35 H new ATOM 0 HB3 ASN A 13 8.240 -1.016 -10.960 1.00 43.35 H new ATOM 0 HD21 ASN A 13 10.248 2.534 -11.768 1.00 63.23 H new ATOM 0 HD22 ASN A 13 10.440 1.724 -10.210 1.00 63.23 H new ATOM 188 N GLN A 14 7.747 -0.683 -7.092 1.00 55.01 N ATOM 189 CA GLN A 14 7.387 -1.717 -6.129 1.00 73.34 C ATOM 190 C GLN A 14 5.893 -1.679 -5.822 1.00 63.22 C ATOM 191 O GLN A 14 5.484 -1.307 -4.722 1.00 23.21 O ATOM 192 CB GLN A 14 8.189 -1.544 -4.839 1.00 5.11 C ATOM 193 CG GLN A 14 9.664 -1.883 -4.989 1.00 52.43 C ATOM 194 CD GLN A 14 10.500 -0.684 -5.392 1.00 53.14 C ATOM 195 OE1 GLN A 14 10.861 0.145 -4.556 1.00 64.34 O ATOM 196 NE2 GLN A 14 10.812 -0.585 -6.679 1.00 71.33 N ATOM 0 H GLN A 14 8.159 0.154 -6.679 1.00 55.01 H new ATOM 0 HA GLN A 14 7.625 -2.686 -6.569 1.00 73.34 H new ATOM 0 HB2 GLN A 14 8.095 -0.513 -4.498 1.00 5.11 H new ATOM 0 HB3 GLN A 14 7.756 -2.177 -4.064 1.00 5.11 H new ATOM 0 HG2 GLN A 14 10.039 -2.282 -4.047 1.00 52.43 H new ATOM 0 HG3 GLN A 14 9.778 -2.669 -5.736 1.00 52.43 H new ATOM 0 HE21 GLN A 14 10.492 -1.295 -7.338 1.00 71.33 H new ATOM 0 HE22 GLN A 14 11.372 0.201 -7.009 1.00 71.33 H new ATOM 205 N CYS A 15 5.083 -2.066 -6.802 1.00 12.14 N ATOM 206 CA CYS A 15 3.634 -2.076 -6.637 1.00 43.43 C ATOM 207 C CYS A 15 3.130 -3.484 -6.337 1.00 23.32 C ATOM 208 O CYS A 15 3.088 -4.342 -7.219 1.00 51.14 O ATOM 209 CB CYS A 15 2.954 -1.536 -7.897 1.00 35.41 C ATOM 210 SG CYS A 15 1.151 -1.327 -7.736 1.00 61.13 S ATOM 0 H CYS A 15 5.405 -2.377 -7.718 1.00 12.14 H new ATOM 0 HA CYS A 15 3.384 -1.433 -5.793 1.00 43.43 H new ATOM 0 HB2 CYS A 15 3.399 -0.575 -8.154 1.00 35.41 H new ATOM 0 HB3 CYS A 15 3.158 -2.214 -8.726 1.00 35.41 H new ATOM 215 N CYS A 16 2.749 -3.716 -5.085 1.00 50.31 N ATOM 216 CA CYS A 16 2.248 -5.019 -4.666 1.00 71.14 C ATOM 217 C CYS A 16 1.114 -5.484 -5.576 1.00 42.11 C ATOM 218 O CYS A 16 1.243 -6.482 -6.286 1.00 2.42 O ATOM 219 CB CYS A 16 1.762 -4.960 -3.217 1.00 31.51 C ATOM 220 SG CYS A 16 3.059 -4.521 -2.015 1.00 73.12 S ATOM 0 H CYS A 16 2.778 -3.017 -4.342 1.00 50.31 H new ATOM 0 HA CYS A 16 3.066 -5.736 -4.739 1.00 71.14 H new ATOM 0 HB2 CYS A 16 0.954 -4.232 -3.145 1.00 31.51 H new ATOM 0 HB3 CYS A 16 1.343 -5.929 -2.946 1.00 31.51 H new ATOM 225 N ASP A 17 0.005 -4.754 -5.549 1.00 52.34 N ATOM 226 CA ASP A 17 -1.152 -5.089 -6.372 1.00 65.51 C ATOM 227 C ASP A 17 -1.683 -3.854 -7.093 1.00 23.32 C ATOM 228 O ASP A 17 -1.397 -2.717 -6.719 1.00 44.54 O ATOM 229 CB ASP A 17 -2.255 -5.707 -5.511 1.00 42.32 C ATOM 230 CG ASP A 17 -1.761 -6.104 -4.134 1.00 44.01 C ATOM 231 OD1 ASP A 17 -1.026 -7.109 -4.034 1.00 72.31 O ATOM 232 OD2 ASP A 17 -2.108 -5.409 -3.157 1.00 24.05 O ATOM 0 H ASP A 17 -0.118 -3.926 -4.966 1.00 52.34 H new ATOM 0 HA ASP A 17 -0.836 -5.816 -7.121 1.00 65.51 H new ATOM 0 HB2 ASP A 17 -3.074 -4.995 -5.409 1.00 42.32 H new ATOM 0 HB3 ASP A 17 -2.657 -6.585 -6.016 1.00 42.32 H new ATOM 237 N PRO A 18 -2.474 -4.081 -8.152 1.00 31.33 N ATOM 238 CA PRO A 18 -2.821 -5.431 -8.606 1.00 31.22 C ATOM 239 C PRO A 18 -1.630 -6.162 -9.216 1.00 43.40 C ATOM 240 O PRO A 18 -1.339 -7.302 -8.856 1.00 63.44 O ATOM 241 CB PRO A 18 -3.897 -5.183 -9.666 1.00 63.22 C ATOM 242 CG PRO A 18 -3.627 -3.805 -10.164 1.00 34.11 C ATOM 243 CD PRO A 18 -3.091 -3.037 -8.988 1.00 22.55 C ATOM 0 HA PRO A 18 -3.152 -6.065 -7.783 1.00 31.22 H new ATOM 0 HB2 PRO A 18 -3.835 -5.914 -10.472 1.00 63.22 H new ATOM 0 HB3 PRO A 18 -4.897 -5.261 -9.241 1.00 63.22 H new ATOM 0 HG2 PRO A 18 -2.906 -3.820 -10.982 1.00 34.11 H new ATOM 0 HG3 PRO A 18 -4.537 -3.344 -10.549 1.00 34.11 H new ATOM 0 HD2 PRO A 18 -2.363 -2.286 -9.296 1.00 22.55 H new ATOM 0 HD3 PRO A 18 -3.884 -2.512 -8.455 1.00 22.55 H new ATOM 251 N TRP A 19 -0.945 -5.497 -10.140 1.00 24.34 N ATOM 252 CA TRP A 19 0.216 -6.084 -10.799 1.00 62.34 C ATOM 253 C TRP A 19 1.423 -5.157 -10.705 1.00 54.24 C ATOM 254 O TRP A 19 2.183 -5.208 -9.738 1.00 4.40 O ATOM 255 CB TRP A 19 -0.101 -6.382 -12.266 1.00 11.42 C ATOM 256 CG TRP A 19 -1.116 -7.470 -12.445 1.00 63.12 C ATOM 257 CD1 TRP A 19 -2.459 -7.315 -12.634 1.00 73.05 C ATOM 258 CD2 TRP A 19 -0.868 -8.880 -12.450 1.00 61.20 C ATOM 259 NE1 TRP A 19 -3.062 -8.544 -12.757 1.00 2.04 N ATOM 260 CE2 TRP A 19 -2.107 -9.520 -12.648 1.00 31.20 C ATOM 261 CE3 TRP A 19 0.280 -9.664 -12.309 1.00 20.45 C ATOM 262 CZ2 TRP A 19 -2.228 -10.906 -12.706 1.00 62.12 C ATOM 263 CZ3 TRP A 19 0.158 -11.040 -12.366 1.00 44.32 C ATOM 264 CH2 TRP A 19 -1.088 -11.649 -12.564 1.00 64.34 C ATOM 0 H TRP A 19 -1.173 -4.552 -10.449 1.00 24.34 H new ATOM 0 HA TRP A 19 0.458 -7.017 -10.290 1.00 62.34 H new ATOM 0 HB2 TRP A 19 -0.466 -5.473 -12.743 1.00 11.42 H new ATOM 0 HB3 TRP A 19 0.818 -6.665 -12.779 1.00 11.42 H new ATOM 0 HD1 TRP A 19 -2.972 -6.366 -12.680 1.00 73.05 H new ATOM 0 HE1 TRP A 19 -4.058 -8.703 -12.905 1.00 2.04 H new ATOM 0 HE3 TRP A 19 1.245 -9.203 -12.158 1.00 20.45 H new ATOM 0 HZ2 TRP A 19 -3.188 -11.378 -12.858 1.00 62.12 H new ATOM 0 HZ3 TRP A 19 1.038 -11.656 -12.256 1.00 44.32 H new ATOM 0 HH2 TRP A 19 -1.150 -12.726 -12.605 1.00 64.34 H new ATOM 275 N LEU A 20 1.592 -4.310 -11.715 1.00 25.12 N ATOM 276 CA LEU A 20 2.708 -3.370 -11.745 1.00 55.04 C ATOM 277 C LEU A 20 2.221 -1.958 -12.053 1.00 54.50 C ATOM 278 O LEU A 20 1.126 -1.769 -12.584 1.00 13.51 O ATOM 279 CB LEU A 20 3.738 -3.805 -12.789 1.00 4.24 C ATOM 280 CG LEU A 20 3.177 -4.406 -14.077 1.00 75.42 C ATOM 281 CD1 LEU A 20 2.344 -3.378 -14.828 1.00 21.53 C ATOM 282 CD2 LEU A 20 4.303 -4.929 -14.957 1.00 52.33 C ATOM 0 H LEU A 20 0.972 -4.255 -12.523 1.00 25.12 H new ATOM 0 HA LEU A 20 3.176 -3.367 -10.761 1.00 55.04 H new ATOM 0 HB2 LEU A 20 4.347 -2.940 -13.051 1.00 4.24 H new ATOM 0 HB3 LEU A 20 4.403 -4.536 -12.330 1.00 4.24 H new ATOM 0 HG LEU A 20 2.531 -5.243 -13.813 1.00 75.42 H new ATOM 0 HD11 LEU A 20 1.953 -3.824 -15.742 1.00 21.53 H new ATOM 0 HD12 LEU A 20 1.515 -3.052 -14.200 1.00 21.53 H new ATOM 0 HD13 LEU A 20 2.967 -2.520 -15.081 1.00 21.53 H new ATOM 0 HD21 LEU A 20 3.884 -5.353 -15.870 1.00 52.33 H new ATOM 0 HD22 LEU A 20 4.975 -4.110 -15.213 1.00 52.33 H new ATOM 0 HD23 LEU A 20 4.857 -5.699 -14.420 1.00 52.33 H new ATOM 294 N CYS A 21 3.042 -0.968 -11.718 1.00 31.10 N ATOM 295 CA CYS A 21 2.697 0.428 -11.959 1.00 70.44 C ATOM 296 C CYS A 21 3.185 0.879 -13.333 1.00 25.12 C ATOM 297 O CYS A 21 4.385 0.868 -13.613 1.00 12.44 O ATOM 298 CB CYS A 21 3.301 1.319 -10.873 1.00 11.32 C ATOM 299 SG CYS A 21 2.192 1.624 -9.460 1.00 23.03 S ATOM 0 H CYS A 21 3.952 -1.107 -11.278 1.00 31.10 H new ATOM 0 HA CYS A 21 1.611 0.518 -11.931 1.00 70.44 H new ATOM 0 HB2 CYS A 21 4.219 0.858 -10.508 1.00 11.32 H new ATOM 0 HB3 CYS A 21 3.579 2.275 -11.316 1.00 11.32 H new ATOM 304 N THR A 22 2.248 1.276 -14.188 1.00 34.25 N ATOM 305 CA THR A 22 2.581 1.730 -15.532 1.00 2.04 C ATOM 306 C THR A 22 1.725 2.925 -15.936 1.00 64.24 C ATOM 307 O THR A 22 0.525 2.978 -15.669 1.00 12.21 O ATOM 308 CB THR A 22 2.395 0.605 -16.567 1.00 53.12 C ATOM 309 OG1 THR A 22 3.629 -0.096 -16.757 1.00 11.14 O ATOM 310 CG2 THR A 22 1.916 1.168 -17.897 1.00 31.30 C ATOM 0 H THR A 22 1.251 1.292 -13.973 1.00 34.25 H new ATOM 0 HA THR A 22 3.630 2.027 -15.515 1.00 2.04 H new ATOM 0 HB THR A 22 1.641 -0.085 -16.189 1.00 53.12 H new ATOM 0 HG1 THR A 22 3.501 -0.811 -17.415 1.00 11.14 H new ATOM 0 HG21 THR A 22 1.792 0.355 -18.613 1.00 31.30 H new ATOM 0 HG22 THR A 22 0.962 1.675 -17.755 1.00 31.30 H new ATOM 0 HG23 THR A 22 2.651 1.877 -18.278 1.00 31.30 H new ATOM 318 N PRO A 23 2.355 3.908 -16.598 1.00 32.45 N ATOM 319 CA PRO A 23 3.784 3.855 -16.921 1.00 13.31 C ATOM 320 C PRO A 23 4.664 3.992 -15.683 1.00 35.50 C ATOM 321 O PRO A 23 4.195 4.318 -14.592 1.00 65.00 O ATOM 322 CB PRO A 23 3.981 5.055 -17.852 1.00 32.44 C ATOM 323 CG PRO A 23 2.888 6.000 -17.488 1.00 24.02 C ATOM 324 CD PRO A 23 1.720 5.146 -17.080 1.00 21.31 C ATOM 0 HA PRO A 23 4.066 2.901 -17.366 1.00 13.31 H new ATOM 0 HB2 PRO A 23 4.961 5.510 -17.710 1.00 32.44 H new ATOM 0 HB3 PRO A 23 3.916 4.759 -18.899 1.00 32.44 H new ATOM 0 HG2 PRO A 23 3.195 6.656 -16.674 1.00 24.02 H new ATOM 0 HG3 PRO A 23 2.628 6.639 -18.332 1.00 24.02 H new ATOM 0 HD2 PRO A 23 1.126 5.623 -16.300 1.00 21.31 H new ATOM 0 HD3 PRO A 23 1.050 4.954 -17.918 1.00 21.31 H new ATOM 332 N PRO A 24 5.969 3.736 -15.853 1.00 43.41 N ATOM 333 CA PRO A 24 6.942 3.825 -14.760 1.00 42.21 C ATOM 334 C PRO A 24 7.181 5.263 -14.312 1.00 42.13 C ATOM 335 O PRO A 24 7.858 5.507 -13.313 1.00 10.21 O ATOM 336 CB PRO A 24 8.216 3.236 -15.371 1.00 4.52 C ATOM 337 CG PRO A 24 8.068 3.452 -16.837 1.00 43.34 C ATOM 338 CD PRO A 24 6.597 3.342 -17.126 1.00 14.14 C ATOM 0 HA PRO A 24 6.600 3.303 -13.866 1.00 42.21 H new ATOM 0 HB2 PRO A 24 9.106 3.733 -14.986 1.00 4.52 H new ATOM 0 HB3 PRO A 24 8.315 2.176 -15.135 1.00 4.52 H new ATOM 0 HG2 PRO A 24 8.451 4.430 -17.128 1.00 43.34 H new ATOM 0 HG3 PRO A 24 8.633 2.709 -17.400 1.00 43.34 H new ATOM 0 HD2 PRO A 24 6.298 3.999 -17.942 1.00 14.14 H new ATOM 0 HD3 PRO A 24 6.319 2.328 -17.415 1.00 14.14 H new ATOM 346 N ILE A 25 6.622 6.211 -15.057 1.00 73.40 N ATOM 347 CA ILE A 25 6.773 7.624 -14.735 1.00 24.03 C ATOM 348 C ILE A 25 5.433 8.250 -14.365 1.00 2.34 C ATOM 349 O ILE A 25 4.793 8.904 -15.189 1.00 62.41 O ATOM 350 CB ILE A 25 7.386 8.407 -15.911 1.00 11.11 C ATOM 351 CG1 ILE A 25 8.742 7.812 -16.297 1.00 55.23 C ATOM 352 CG2 ILE A 25 7.530 9.878 -15.550 1.00 23.00 C ATOM 353 CD1 ILE A 25 9.273 8.327 -17.617 1.00 23.34 C ATOM 0 H ILE A 25 6.060 6.026 -15.888 1.00 73.40 H new ATOM 0 HA ILE A 25 7.447 7.682 -13.880 1.00 24.03 H new ATOM 0 HB ILE A 25 6.718 8.327 -16.769 1.00 11.11 H new ATOM 0 HG12 ILE A 25 9.464 8.035 -15.512 1.00 55.23 H new ATOM 0 HG13 ILE A 25 8.652 6.727 -16.349 1.00 55.23 H new ATOM 0 HG21 ILE A 25 7.965 10.418 -16.391 1.00 23.00 H new ATOM 0 HG22 ILE A 25 6.549 10.294 -15.320 1.00 23.00 H new ATOM 0 HG23 ILE A 25 8.180 9.977 -14.680 1.00 23.00 H new ATOM 0 HD11 ILE A 25 10.237 7.863 -17.827 1.00 23.34 H new ATOM 0 HD12 ILE A 25 8.570 8.081 -18.413 1.00 23.34 H new ATOM 0 HD13 ILE A 25 9.395 9.409 -17.563 1.00 23.34 H new ATOM 365 N ILE A 26 5.016 8.048 -13.120 1.00 34.15 N ATOM 366 CA ILE A 26 3.753 8.595 -12.639 1.00 51.44 C ATOM 367 C ILE A 26 2.578 8.060 -13.451 1.00 12.34 C ATOM 368 O ILE A 26 2.304 8.534 -14.552 1.00 73.04 O ATOM 369 CB ILE A 26 3.747 10.134 -12.701 1.00 53.34 C ATOM 370 CG1 ILE A 26 4.885 10.705 -11.854 1.00 2.24 C ATOM 371 CG2 ILE A 26 2.405 10.678 -12.232 1.00 65.21 C ATOM 372 CD1 ILE A 26 6.197 10.816 -12.599 1.00 31.21 C ATOM 0 H ILE A 26 5.534 7.510 -12.426 1.00 34.15 H new ATOM 0 HA ILE A 26 3.647 8.281 -11.601 1.00 51.44 H new ATOM 0 HB ILE A 26 3.900 10.442 -13.735 1.00 53.34 H new ATOM 0 HG12 ILE A 26 4.598 11.692 -11.492 1.00 2.24 H new ATOM 0 HG13 ILE A 26 5.027 10.073 -10.977 1.00 2.24 H new ATOM 0 HG21 ILE A 26 2.416 11.767 -12.282 1.00 65.21 H new ATOM 0 HG22 ILE A 26 1.612 10.294 -12.874 1.00 65.21 H new ATOM 0 HG23 ILE A 26 2.224 10.363 -11.204 1.00 65.21 H new ATOM 0 HD11 ILE A 26 6.958 11.228 -11.936 1.00 31.21 H new ATOM 0 HD12 ILE A 26 6.508 9.828 -12.938 1.00 31.21 H new ATOM 0 HD13 ILE A 26 6.072 11.472 -13.460 1.00 31.21 H new ATOM 384 N GLY A 27 1.885 7.070 -12.896 1.00 52.12 N ATOM 385 CA GLY A 27 0.746 6.488 -13.581 1.00 73.22 C ATOM 386 C GLY A 27 -0.199 5.776 -12.633 1.00 61.22 C ATOM 387 O GLY A 27 -0.371 6.192 -11.487 1.00 42.24 O ATOM 0 H GLY A 27 2.092 6.661 -11.985 1.00 52.12 H new ATOM 0 HA2 GLY A 27 0.204 7.273 -14.109 1.00 73.22 H new ATOM 0 HA3 GLY A 27 1.100 5.783 -14.334 1.00 73.22 H new ATOM 391 N PHE A 28 -0.815 4.700 -13.111 1.00 63.35 N ATOM 392 CA PHE A 28 -1.750 3.930 -12.299 1.00 65.43 C ATOM 393 C PHE A 28 -1.416 2.442 -12.349 1.00 63.55 C ATOM 394 O PHE A 28 -1.098 1.900 -13.409 1.00 0.11 O ATOM 395 CB PHE A 28 -3.184 4.158 -12.780 1.00 11.53 C ATOM 396 CG PHE A 28 -3.611 5.598 -12.728 1.00 70.44 C ATOM 397 CD1 PHE A 28 -3.912 6.202 -11.518 1.00 61.14 C ATOM 398 CD2 PHE A 28 -3.711 6.346 -13.890 1.00 0.20 C ATOM 399 CE1 PHE A 28 -4.306 7.526 -11.469 1.00 22.34 C ATOM 400 CE2 PHE A 28 -4.104 7.671 -13.846 1.00 61.33 C ATOM 401 CZ PHE A 28 -4.401 8.261 -12.634 1.00 3.42 C ATOM 0 H PHE A 28 -0.684 4.341 -14.057 1.00 63.35 H new ATOM 0 HA PHE A 28 -1.662 4.270 -11.267 1.00 65.43 H new ATOM 0 HB2 PHE A 28 -3.277 3.796 -13.804 1.00 11.53 H new ATOM 0 HB3 PHE A 28 -3.863 3.563 -12.169 1.00 11.53 H new ATOM 0 HD1 PHE A 28 -3.838 5.632 -10.603 1.00 61.14 H new ATOM 0 HD2 PHE A 28 -3.479 5.889 -14.841 1.00 0.20 H new ATOM 0 HE1 PHE A 28 -4.539 7.985 -10.520 1.00 22.34 H new ATOM 0 HE2 PHE A 28 -4.178 8.244 -14.759 1.00 61.33 H new ATOM 0 HZ PHE A 28 -4.707 9.296 -12.597 1.00 3.42 H new ATOM 411 N CYS A 29 -1.490 1.786 -11.196 1.00 65.42 N ATOM 412 CA CYS A 29 -1.195 0.361 -11.106 1.00 63.32 C ATOM 413 C CYS A 29 -2.360 -0.470 -11.634 1.00 75.52 C ATOM 414 O CYS A 29 -3.515 -0.243 -11.270 1.00 21.24 O ATOM 415 CB CYS A 29 -0.892 -0.028 -9.658 1.00 24.22 C ATOM 416 SG CYS A 29 0.275 -1.417 -9.489 1.00 60.25 S ATOM 0 H CYS A 29 -1.752 2.219 -10.310 1.00 65.42 H new ATOM 0 HA CYS A 29 -0.318 0.158 -11.721 1.00 63.32 H new ATOM 0 HB2 CYS A 29 -0.486 0.839 -9.138 1.00 24.22 H new ATOM 0 HB3 CYS A 29 -1.826 -0.290 -9.160 1.00 24.22 H new ATOM 421 N LEU A 30 -2.051 -1.434 -12.495 1.00 23.15 N ATOM 422 CA LEU A 30 -3.072 -2.300 -13.073 1.00 61.43 C ATOM 423 C LEU A 30 -2.495 -3.672 -13.411 1.00 13.50 C ATOM 424 O LEU A 30 -1.435 -3.776 -14.027 1.00 42.40 O ATOM 425 CB LEU A 30 -3.661 -1.658 -14.331 1.00 24.23 C ATOM 426 CG LEU A 30 -2.651 -1.177 -15.374 1.00 35.11 C ATOM 427 CD1 LEU A 30 -2.380 -2.269 -16.397 1.00 52.14 C ATOM 428 CD2 LEU A 30 -3.153 0.086 -16.059 1.00 35.32 C ATOM 0 H LEU A 30 -1.101 -1.635 -12.808 1.00 23.15 H new ATOM 0 HA LEU A 30 -3.863 -2.431 -12.335 1.00 61.43 H new ATOM 0 HB2 LEU A 30 -4.327 -2.379 -14.805 1.00 24.23 H new ATOM 0 HB3 LEU A 30 -4.274 -0.809 -14.029 1.00 24.23 H new ATOM 0 HG LEU A 30 -1.715 -0.943 -14.866 1.00 35.11 H new ATOM 0 HD11 LEU A 30 -1.659 -1.909 -17.131 1.00 52.14 H new ATOM 0 HD12 LEU A 30 -1.977 -3.148 -15.893 1.00 52.14 H new ATOM 0 HD13 LEU A 30 -3.309 -2.534 -16.901 1.00 52.14 H new ATOM 0 HD21 LEU A 30 -2.422 0.414 -16.798 1.00 35.32 H new ATOM 0 HD22 LEU A 30 -4.102 -0.121 -16.554 1.00 35.32 H new ATOM 0 HD23 LEU A 30 -3.295 0.871 -15.316 1.00 35.32 H new