USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 Set 1.1: A 44 TYR OH : rot 120:sc= 0.877 USER MOD Set 1.2: A 48 LYS NZ :NH3+ -105:sc= 1.19 (180deg=0) USER MOD Set 2.1: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 38 TYR OH : rot 180:sc= -0.382 USER MOD Set 3.1: A 20 TYR OH : rot -134:sc= -2.91! USER MOD Set 3.2: A 29 GLN : amide:sc= -2.31! C(o=-5.2!,f=-14!) USER MOD Single : A 7 ASN : amide:sc= -0.323 K(o=-0.32,f=-1.6!) USER MOD Single : A 9 TYR OH : rot -2:sc= -1.65! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 17:sc= -1.52 USER MOD Single : A 21 ASN : amide:sc= -2.13! C(o=-2.1!,f=-1.3!) USER MOD Single : A 22 THR OG1 : rot -159:sc= -1.53 USER MOD Single : A 24 ASN : amide:sc= -0.109 K(o=-0.11,f=-2!) USER MOD Single : A 26 CYS SG : rot 51:sc= -7.09! USER MOD Single : A 27 LYS NZ :NH3+ -144:sc= -0.669 (180deg=-2.54!) USER MOD Single : A 28 ASN : amide:sc= -1.27 K(o=-1.3,f=-0.14) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.291 K(o=-0.29,f=-1.3!) USER MOD Single : A 43 SER OG : rot 77:sc= 1.12 USER MOD Single : A 46 GLN : amide:sc= -0.0189 X(o=-0.019,f=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -7.461 12.124 2.370 1.00 0.00 N ATOM 2 CA GLY A 6 -6.553 11.015 2.783 1.00 0.00 C ATOM 3 C GLY A 6 -7.359 9.724 2.926 1.00 0.00 C ATOM 4 O GLY A 6 -8.256 9.628 3.740 1.00 0.00 O ATOM 0 HA2 GLY A 6 -5.763 10.883 2.044 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.068 11.260 3.728 1.00 0.00 H new ATOM 8 N ASN A 7 -7.057 8.728 2.136 1.00 0.00 N ATOM 9 CA ASN A 7 -7.807 7.457 2.226 1.00 0.00 C ATOM 10 C ASN A 7 -6.943 6.386 2.875 1.00 0.00 C ATOM 11 O ASN A 7 -5.737 6.422 2.794 1.00 0.00 O ATOM 12 CB ASN A 7 -8.174 6.982 0.832 1.00 0.00 C ATOM 13 CG ASN A 7 -8.506 8.183 -0.054 1.00 0.00 C ATOM 14 OD1 ASN A 7 -7.934 8.350 -1.112 1.00 0.00 O ATOM 15 ND2 ASN A 7 -9.414 9.034 0.338 1.00 0.00 N ATOM 0 H ASN A 7 -6.319 8.747 1.432 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.704 7.626 2.821 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.347 6.418 0.401 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.029 6.307 0.881 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.643 9.839 -0.244 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.895 8.894 1.227 1.00 0.00 H new ATOM 22 N PHE A 8 -7.549 5.401 3.473 1.00 0.00 N ATOM 23 CA PHE A 8 -6.745 4.312 4.081 1.00 0.00 C ATOM 24 C PHE A 8 -6.581 3.240 3.016 1.00 0.00 C ATOM 25 O PHE A 8 -7.524 2.905 2.331 1.00 0.00 O ATOM 26 CB PHE A 8 -7.471 3.741 5.302 1.00 0.00 C ATOM 27 CG PHE A 8 -6.989 4.451 6.545 1.00 0.00 C ATOM 28 CD1 PHE A 8 -5.737 4.140 7.089 1.00 0.00 C ATOM 29 CD2 PHE A 8 -7.794 5.422 7.153 1.00 0.00 C ATOM 30 CE1 PHE A 8 -5.290 4.800 8.241 1.00 0.00 C ATOM 31 CE2 PHE A 8 -7.347 6.082 8.305 1.00 0.00 C ATOM 32 CZ PHE A 8 -6.095 5.770 8.849 1.00 0.00 C ATOM 0 H PHE A 8 -8.560 5.304 3.566 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.775 4.680 4.415 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.548 3.867 5.191 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.282 2.671 5.384 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.116 3.391 6.620 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -8.760 5.662 6.734 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.324 4.560 8.660 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -7.968 6.831 8.773 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.751 6.278 9.738 1.00 0.00 H new ATOM 42 N TYR A 9 -5.407 2.717 2.821 1.00 0.00 N ATOM 43 CA TYR A 9 -5.284 1.705 1.739 1.00 0.00 C ATOM 44 C TYR A 9 -4.525 0.465 2.171 1.00 0.00 C ATOM 45 O TYR A 9 -3.321 0.474 2.300 1.00 0.00 O ATOM 46 CB TYR A 9 -4.591 2.313 0.529 1.00 0.00 C ATOM 47 CG TYR A 9 -5.487 2.091 -0.650 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.774 0.783 -1.046 1.00 0.00 C ATOM 49 CD2 TYR A 9 -6.058 3.174 -1.323 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.632 0.555 -2.118 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.924 2.945 -2.397 1.00 0.00 C ATOM 52 CZ TYR A 9 -7.211 1.638 -2.795 1.00 0.00 C ATOM 53 OH TYR A 9 -8.072 1.425 -3.853 1.00 0.00 O ATOM 0 H TYR A 9 -4.556 2.934 3.341 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.299 1.399 1.486 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.412 3.377 0.682 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.619 1.847 0.367 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.331 -0.050 -0.521 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.832 4.184 -1.015 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.852 -0.456 -2.428 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.371 3.779 -2.918 1.00 0.00 H new ATOM 0 HH TYR A 9 -8.142 0.464 -4.030 1.00 0.00 H new ATOM 63 N ALA A 10 -5.220 -0.626 2.321 1.00 0.00 N ATOM 64 CA ALA A 10 -4.534 -1.890 2.683 1.00 0.00 C ATOM 65 C ALA A 10 -3.891 -2.413 1.409 1.00 0.00 C ATOM 66 O ALA A 10 -4.381 -3.320 0.767 1.00 0.00 O ATOM 67 CB ALA A 10 -5.558 -2.900 3.187 1.00 0.00 C ATOM 0 H ALA A 10 -6.231 -0.695 2.208 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.793 -1.729 3.466 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.053 -3.829 3.453 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.064 -2.498 4.065 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.291 -3.097 2.404 1.00 0.00 H new ATOM 73 N VAL A 11 -2.817 -1.795 1.020 1.00 0.00 N ATOM 74 CA VAL A 11 -2.141 -2.178 -0.243 1.00 0.00 C ATOM 75 C VAL A 11 -0.902 -3.025 0.019 1.00 0.00 C ATOM 76 O VAL A 11 -0.260 -2.916 1.046 1.00 0.00 O ATOM 77 CB VAL A 11 -1.712 -0.903 -0.953 1.00 0.00 C ATOM 78 CG1 VAL A 11 -1.000 -1.265 -2.246 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.942 -0.052 -1.260 1.00 0.00 C ATOM 0 H VAL A 11 -2.373 -1.031 1.530 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.834 -2.764 -0.847 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.035 -0.336 -0.314 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.691 -0.354 -2.758 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.122 -1.871 -2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.676 -1.830 -2.888 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.635 0.862 -1.769 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.622 -0.613 -1.901 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.449 0.204 -0.330 1.00 0.00 H new ATOM 89 N ARG A 12 -0.546 -3.848 -0.930 1.00 0.00 N ATOM 90 CA ARG A 12 0.668 -4.683 -0.766 1.00 0.00 C ATOM 91 C ARG A 12 1.457 -4.685 -2.077 1.00 0.00 C ATOM 92 O ARG A 12 2.568 -4.199 -2.142 1.00 0.00 O ATOM 93 CB ARG A 12 0.272 -6.115 -0.396 1.00 0.00 C ATOM 94 CG ARG A 12 0.625 -6.381 1.069 1.00 0.00 C ATOM 95 CD ARG A 12 1.992 -7.063 1.151 1.00 0.00 C ATOM 96 NE ARG A 12 1.869 -8.487 0.730 1.00 0.00 N ATOM 97 CZ ARG A 12 2.354 -9.434 1.484 1.00 0.00 C ATOM 98 NH1 ARG A 12 3.446 -9.224 2.168 1.00 0.00 N ATOM 99 NH2 ARG A 12 1.750 -10.589 1.552 1.00 0.00 N ATOM 0 H ARG A 12 -1.046 -3.975 -1.810 1.00 0.00 H new ATOM 0 HA ARG A 12 1.286 -4.272 0.032 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.796 -6.261 -0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.790 -6.825 -1.041 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.641 -5.444 1.626 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.136 -7.012 1.528 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.706 -6.545 0.511 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.377 -7.007 2.169 1.00 0.00 H new ATOM 0 HE ARG A 12 1.405 -8.721 -0.148 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.917 -8.321 2.112 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.828 -9.963 2.759 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.898 -10.751 1.015 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.130 -11.329 2.142 1.00 0.00 H new ATOM 113 N LYS A 13 0.890 -5.221 -3.124 1.00 0.00 N ATOM 114 CA LYS A 13 1.604 -5.243 -4.431 1.00 0.00 C ATOM 115 C LYS A 13 3.072 -5.621 -4.210 1.00 0.00 C ATOM 116 O LYS A 13 3.941 -5.249 -4.974 1.00 0.00 O ATOM 117 CB LYS A 13 1.525 -3.856 -5.076 1.00 0.00 C ATOM 118 CG LYS A 13 1.065 -3.991 -6.529 1.00 0.00 C ATOM 119 CD LYS A 13 1.246 -2.653 -7.249 1.00 0.00 C ATOM 120 CE LYS A 13 2.692 -2.527 -7.733 1.00 0.00 C ATOM 121 NZ LYS A 13 2.832 -3.203 -9.053 1.00 0.00 N ATOM 0 H LYS A 13 -0.038 -5.645 -3.130 1.00 0.00 H new ATOM 0 HA LYS A 13 1.138 -5.978 -5.087 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.831 -3.225 -4.521 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.499 -3.369 -5.036 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.640 -4.768 -7.033 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.019 -4.296 -6.563 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.561 -2.587 -8.094 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.003 -1.830 -6.577 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.968 -1.476 -7.819 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.370 -2.977 -7.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.814 -3.119 -9.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.585 -4.208 -8.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.195 -2.755 -9.742 1.00 0.00 H new ATOM 135 N GLY A 14 3.355 -6.360 -3.172 1.00 0.00 N ATOM 136 CA GLY A 14 4.766 -6.761 -2.907 1.00 0.00 C ATOM 137 C GLY A 14 5.147 -6.383 -1.475 1.00 0.00 C ATOM 138 O GLY A 14 4.359 -5.819 -0.740 1.00 0.00 O ATOM 0 H GLY A 14 2.671 -6.703 -2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.883 -7.835 -3.054 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.434 -6.268 -3.614 1.00 0.00 H new ATOM 142 N ARG A 15 6.351 -6.687 -1.072 1.00 0.00 N ATOM 143 CA ARG A 15 6.784 -6.344 0.311 1.00 0.00 C ATOM 144 C ARG A 15 6.622 -4.839 0.538 1.00 0.00 C ATOM 145 O ARG A 15 6.282 -4.099 -0.364 1.00 0.00 O ATOM 146 CB ARG A 15 8.253 -6.734 0.495 1.00 0.00 C ATOM 147 CG ARG A 15 8.387 -8.258 0.447 1.00 0.00 C ATOM 148 CD ARG A 15 9.844 -8.654 0.695 1.00 0.00 C ATOM 149 NE ARG A 15 9.982 -9.225 2.065 1.00 0.00 N ATOM 150 CZ ARG A 15 11.090 -9.059 2.734 1.00 0.00 C ATOM 151 NH1 ARG A 15 12.242 -9.178 2.132 1.00 0.00 N ATOM 152 NH2 ARG A 15 11.047 -8.777 4.008 1.00 0.00 N ATOM 0 H ARG A 15 7.053 -7.158 -1.642 1.00 0.00 H new ATOM 0 HA ARG A 15 6.171 -6.887 1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.861 -6.280 -0.287 1.00 0.00 H new ATOM 0 HB3 ARG A 15 8.624 -6.356 1.447 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.743 -8.714 1.199 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.058 -8.632 -0.523 1.00 0.00 H new ATOM 0 HD2 ARG A 15 10.164 -9.384 -0.048 1.00 0.00 H new ATOM 0 HD3 ARG A 15 10.491 -7.784 0.586 1.00 0.00 H new ATOM 0 HE ARG A 15 9.210 -9.746 2.480 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.277 -9.401 1.137 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.107 -9.048 2.656 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.147 -8.686 4.480 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.913 -8.647 4.531 1.00 0.00 H new ATOM 166 N GLU A 16 6.862 -4.380 1.736 1.00 0.00 N ATOM 167 CA GLU A 16 6.723 -2.922 2.018 1.00 0.00 C ATOM 168 C GLU A 16 5.253 -2.511 1.886 1.00 0.00 C ATOM 169 O GLU A 16 4.355 -3.298 2.113 1.00 0.00 O ATOM 170 CB GLU A 16 7.565 -2.124 1.020 1.00 0.00 C ATOM 171 CG GLU A 16 8.985 -2.691 0.977 1.00 0.00 C ATOM 172 CD GLU A 16 9.697 -2.190 -0.281 1.00 0.00 C ATOM 173 OE1 GLU A 16 9.319 -2.614 -1.361 1.00 0.00 O ATOM 174 OE2 GLU A 16 10.607 -1.390 -0.145 1.00 0.00 O ATOM 0 H GLU A 16 7.148 -4.951 2.531 1.00 0.00 H new ATOM 0 HA GLU A 16 7.068 -2.717 3.031 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.114 -2.171 0.029 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.591 -1.073 1.309 1.00 0.00 H new ATOM 0 HG2 GLU A 16 9.537 -2.386 1.866 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.953 -3.781 0.980 1.00 0.00 H new ATOM 181 N THR A 17 5.003 -1.284 1.519 1.00 0.00 N ATOM 182 CA THR A 17 3.594 -0.818 1.367 1.00 0.00 C ATOM 183 C THR A 17 2.788 -1.182 2.621 1.00 0.00 C ATOM 184 O THR A 17 3.299 -1.163 3.724 1.00 0.00 O ATOM 185 CB THR A 17 2.969 -1.478 0.134 1.00 0.00 C ATOM 186 OG1 THR A 17 2.933 -2.887 0.317 1.00 0.00 O ATOM 187 CG2 THR A 17 3.803 -1.140 -1.103 1.00 0.00 C ATOM 0 H THR A 17 5.715 -0.582 1.317 1.00 0.00 H new ATOM 0 HA THR A 17 3.582 0.265 1.241 1.00 0.00 H new ATOM 0 HB THR A 17 1.953 -1.106 -0.003 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.050 -3.097 1.267 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.359 -1.609 -1.981 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.826 -0.059 -1.242 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.819 -1.510 -0.969 1.00 0.00 H new ATOM 195 N GLY A 18 1.530 -1.506 2.468 1.00 0.00 N ATOM 196 CA GLY A 18 0.701 -1.856 3.654 1.00 0.00 C ATOM 197 C GLY A 18 -0.507 -0.922 3.701 1.00 0.00 C ATOM 198 O GLY A 18 -0.957 -0.430 2.687 1.00 0.00 O ATOM 0 H GLY A 18 1.043 -1.543 1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.374 -2.894 3.593 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.288 -1.760 4.567 1.00 0.00 H new ATOM 202 N ILE A 19 -1.044 -0.677 4.864 1.00 0.00 N ATOM 203 CA ILE A 19 -2.223 0.216 4.949 1.00 0.00 C ATOM 204 C ILE A 19 -1.798 1.682 4.835 1.00 0.00 C ATOM 205 O ILE A 19 -1.048 2.188 5.645 1.00 0.00 O ATOM 206 CB ILE A 19 -2.951 -0.004 6.270 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.133 -1.514 6.485 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.314 0.695 6.200 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.317 -1.789 7.417 1.00 0.00 C ATOM 0 H ILE A 19 -0.716 -1.056 5.752 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.893 -0.021 4.123 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.380 0.408 7.102 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.297 -2.006 5.526 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.223 -1.938 6.910 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.848 0.547 7.139 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.168 1.762 6.031 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.897 0.274 5.381 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.428 -2.864 7.556 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.138 -1.315 8.382 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.228 -1.384 6.977 1.00 0.00 H new ATOM 221 N TYR A 20 -2.290 2.373 3.840 1.00 0.00 N ATOM 222 CA TYR A 20 -1.940 3.812 3.677 1.00 0.00 C ATOM 223 C TYR A 20 -3.015 4.649 4.337 1.00 0.00 C ATOM 224 O TYR A 20 -3.903 4.140 4.990 1.00 0.00 O ATOM 225 CB TYR A 20 -1.914 4.193 2.205 1.00 0.00 C ATOM 226 CG TYR A 20 -0.927 3.322 1.467 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.346 3.107 2.008 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.279 2.733 0.249 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.268 2.303 1.329 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.357 1.928 -0.431 1.00 0.00 C ATOM 231 CZ TYR A 20 0.916 1.711 0.110 1.00 0.00 C ATOM 232 OH TYR A 20 1.826 0.919 -0.560 1.00 0.00 O ATOM 0 H TYR A 20 -2.922 2.000 3.131 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.960 3.983 4.123 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.908 4.078 1.773 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.639 5.242 2.097 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.616 3.562 2.950 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.262 2.899 -0.167 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.251 2.139 1.745 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.628 1.474 -1.373 1.00 0.00 H new ATOM 0 HH TYR A 20 1.836 1.163 -1.509 1.00 0.00 H new ATOM 242 N ASN A 21 -2.931 5.932 4.172 1.00 0.00 N ATOM 243 CA ASN A 21 -3.915 6.833 4.780 1.00 0.00 C ATOM 244 C ASN A 21 -3.726 8.203 4.135 1.00 0.00 C ATOM 245 O ASN A 21 -3.413 9.178 4.788 1.00 0.00 O ATOM 246 CB ASN A 21 -3.573 6.871 6.245 1.00 0.00 C ATOM 247 CG ASN A 21 -4.237 8.068 6.927 1.00 0.00 C ATOM 248 OD1 ASN A 21 -3.703 8.616 7.871 1.00 0.00 O ATOM 249 ND2 ASN A 21 -5.386 8.501 6.485 1.00 0.00 N ATOM 0 H ASN A 21 -2.204 6.397 3.628 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.950 6.521 4.642 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.899 5.947 6.723 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.492 6.930 6.369 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.836 9.300 6.932 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.834 8.041 5.693 1.00 0.00 H new ATOM 256 N THR A 22 -3.873 8.272 2.840 1.00 0.00 N ATOM 257 CA THR A 22 -3.658 9.558 2.146 1.00 0.00 C ATOM 258 C THR A 22 -4.321 9.537 0.778 1.00 0.00 C ATOM 259 O THR A 22 -4.671 8.495 0.260 1.00 0.00 O ATOM 260 CB THR A 22 -2.158 9.771 1.959 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.455 9.148 3.024 1.00 0.00 O ATOM 262 CG2 THR A 22 -1.849 11.262 1.944 1.00 0.00 C ATOM 0 H THR A 22 -4.133 7.490 2.239 1.00 0.00 H new ATOM 0 HA THR A 22 -4.091 10.362 2.742 1.00 0.00 H new ATOM 0 HB THR A 22 -1.846 9.331 1.012 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.563 9.545 3.103 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.777 11.410 1.810 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.386 11.737 1.123 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.162 11.708 2.888 1.00 0.00 H new ATOM 270 N TRP A 23 -4.464 10.678 0.175 1.00 0.00 N ATOM 271 CA TRP A 23 -5.048 10.725 -1.186 1.00 0.00 C ATOM 272 C TRP A 23 -3.952 10.297 -2.153 1.00 0.00 C ATOM 273 O TRP A 23 -4.152 9.490 -3.038 1.00 0.00 O ATOM 274 CB TRP A 23 -5.480 12.150 -1.503 1.00 0.00 C ATOM 275 CG TRP A 23 -5.745 12.285 -2.969 1.00 0.00 C ATOM 276 CD1 TRP A 23 -5.332 13.314 -3.742 1.00 0.00 C ATOM 277 CD2 TRP A 23 -6.472 11.378 -3.846 1.00 0.00 C ATOM 278 NE1 TRP A 23 -5.763 13.099 -5.039 1.00 0.00 N ATOM 279 CE2 TRP A 23 -6.470 11.919 -5.153 1.00 0.00 C ATOM 280 CE3 TRP A 23 -7.128 10.154 -3.636 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -7.096 11.266 -6.215 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -7.761 9.493 -4.703 1.00 0.00 C ATOM 283 CH2 TRP A 23 -7.744 10.050 -5.989 1.00 0.00 C ATOM 0 H TRP A 23 -4.201 11.582 0.567 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.917 10.072 -1.265 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.377 12.402 -0.937 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.703 12.851 -1.198 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.759 14.165 -3.403 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.581 13.735 -5.816 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.146 9.718 -2.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.080 11.698 -7.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.262 8.552 -4.531 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.232 9.539 -6.805 1.00 0.00 H new ATOM 294 N ASN A 24 -2.780 10.842 -1.965 1.00 0.00 N ATOM 295 CA ASN A 24 -1.637 10.493 -2.833 1.00 0.00 C ATOM 296 C ASN A 24 -1.238 9.048 -2.562 1.00 0.00 C ATOM 297 O ASN A 24 -1.259 8.219 -3.447 1.00 0.00 O ATOM 298 CB ASN A 24 -0.457 11.418 -2.530 1.00 0.00 C ATOM 299 CG ASN A 24 -0.792 12.841 -2.980 1.00 0.00 C ATOM 300 OD1 ASN A 24 -1.752 13.425 -2.519 1.00 0.00 O ATOM 301 ND2 ASN A 24 -0.038 13.427 -3.870 1.00 0.00 N ATOM 0 H ASN A 24 -2.571 11.523 -1.235 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.919 10.610 -3.879 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.237 11.406 -1.463 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.437 11.064 -3.044 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.255 14.375 -4.178 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.768 12.937 -4.257 1.00 0.00 H new ATOM 308 N GLU A 25 -0.893 8.733 -1.338 1.00 0.00 N ATOM 309 CA GLU A 25 -0.514 7.333 -1.007 1.00 0.00 C ATOM 310 C GLU A 25 -1.484 6.395 -1.716 1.00 0.00 C ATOM 311 O GLU A 25 -1.119 5.348 -2.210 1.00 0.00 O ATOM 312 CB GLU A 25 -0.635 7.123 0.504 1.00 0.00 C ATOM 313 CG GLU A 25 0.469 7.889 1.231 1.00 0.00 C ATOM 314 CD GLU A 25 1.837 7.432 0.719 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.061 6.234 0.673 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.639 8.289 0.386 1.00 0.00 O ATOM 0 H GLU A 25 -0.859 9.388 -0.557 1.00 0.00 H new ATOM 0 HA GLU A 25 0.510 7.134 -1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.612 7.463 0.849 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.566 6.061 0.738 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.349 8.960 1.069 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.396 7.719 2.305 1.00 0.00 H new ATOM 323 N CYS A 26 -2.723 6.784 -1.786 1.00 0.00 N ATOM 324 CA CYS A 26 -3.726 5.940 -2.469 1.00 0.00 C ATOM 325 C CYS A 26 -3.347 5.809 -3.939 1.00 0.00 C ATOM 326 O CYS A 26 -2.624 4.916 -4.343 1.00 0.00 O ATOM 327 CB CYS A 26 -5.099 6.604 -2.312 1.00 0.00 C ATOM 328 SG CYS A 26 -6.271 5.900 -3.498 1.00 0.00 S ATOM 0 H CYS A 26 -3.082 7.655 -1.396 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.761 4.941 -2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.467 6.460 -1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.012 7.679 -2.470 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.238 4.603 -3.423 1.00 0.00 H new ATOM 334 N LYS A 27 -3.822 6.701 -4.727 1.00 0.00 N ATOM 335 CA LYS A 27 -3.514 6.686 -6.164 1.00 0.00 C ATOM 336 C LYS A 27 -2.003 6.578 -6.379 1.00 0.00 C ATOM 337 O LYS A 27 -1.531 5.760 -7.144 1.00 0.00 O ATOM 338 CB LYS A 27 -4.023 7.999 -6.702 1.00 0.00 C ATOM 339 CG LYS A 27 -5.386 7.797 -7.371 1.00 0.00 C ATOM 340 CD LYS A 27 -6.402 7.320 -6.334 1.00 0.00 C ATOM 341 CE LYS A 27 -6.596 5.807 -6.464 1.00 0.00 C ATOM 342 NZ LYS A 27 -6.841 5.461 -7.893 1.00 0.00 N ATOM 0 H LYS A 27 -4.430 7.464 -4.430 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.975 5.836 -6.667 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.110 8.724 -5.893 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.313 8.407 -7.421 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.723 8.731 -7.822 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.302 7.066 -8.176 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.056 7.568 -5.330 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.353 7.833 -6.479 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.713 5.283 -6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.437 5.483 -5.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.526 4.680 -7.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.221 6.291 -8.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.947 5.170 -8.338 1.00 0.00 H new ATOM 356 N ASN A 28 -1.240 7.399 -5.712 1.00 0.00 N ATOM 357 CA ASN A 28 0.238 7.344 -5.879 1.00 0.00 C ATOM 358 C ASN A 28 0.703 5.895 -5.773 1.00 0.00 C ATOM 359 O ASN A 28 1.497 5.428 -6.565 1.00 0.00 O ATOM 360 CB ASN A 28 0.913 8.172 -4.786 1.00 0.00 C ATOM 361 CG ASN A 28 2.381 8.406 -5.151 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.782 9.522 -5.414 1.00 0.00 O ATOM 363 ND2 ASN A 28 3.203 7.393 -5.184 1.00 0.00 N ATOM 0 H ASN A 28 -1.577 8.106 -5.058 1.00 0.00 H new ATOM 0 HA ASN A 28 0.506 7.748 -6.855 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.400 9.127 -4.670 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.844 7.655 -3.829 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.182 7.538 -5.431 1.00 0.00 H new ATOM 0 HD22 ASN A 28 2.867 6.456 -4.963 1.00 0.00 H new ATOM 370 N GLN A 29 0.214 5.172 -4.802 1.00 0.00 N ATOM 371 CA GLN A 29 0.633 3.756 -4.660 1.00 0.00 C ATOM 372 C GLN A 29 -0.033 2.927 -5.755 1.00 0.00 C ATOM 373 O GLN A 29 0.438 1.867 -6.117 1.00 0.00 O ATOM 374 CB GLN A 29 0.212 3.235 -3.286 1.00 0.00 C ATOM 375 CG GLN A 29 0.999 3.970 -2.197 1.00 0.00 C ATOM 376 CD GLN A 29 2.351 3.286 -1.986 1.00 0.00 C ATOM 377 OE1 GLN A 29 2.578 2.198 -2.475 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.264 3.886 -1.271 1.00 0.00 N ATOM 0 H GLN A 29 -0.454 5.502 -4.106 1.00 0.00 H new ATOM 0 HA GLN A 29 1.716 3.679 -4.753 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.858 3.385 -3.141 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.395 2.162 -3.220 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.148 5.011 -2.483 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.433 3.973 -1.265 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.072 4.800 -0.861 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.170 3.441 -1.123 1.00 0.00 H new ATOM 387 N VAL A 30 -1.132 3.395 -6.287 1.00 0.00 N ATOM 388 CA VAL A 30 -1.818 2.615 -7.354 1.00 0.00 C ATOM 389 C VAL A 30 -2.089 3.496 -8.585 1.00 0.00 C ATOM 390 O VAL A 30 -1.259 3.598 -9.464 1.00 0.00 O ATOM 391 CB VAL A 30 -3.122 2.054 -6.795 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.813 0.782 -6.012 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.754 3.066 -5.842 1.00 0.00 C ATOM 0 H VAL A 30 -1.579 4.275 -6.031 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.176 1.794 -7.672 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.807 1.845 -7.616 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.737 0.371 -5.607 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.350 0.051 -6.674 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.130 1.015 -5.195 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.685 2.660 -5.446 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.068 3.269 -5.020 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -3.961 3.992 -6.379 1.00 0.00 H new ATOM 403 N ASP A 31 -3.234 4.133 -8.647 1.00 0.00 N ATOM 404 CA ASP A 31 -3.573 5.016 -9.803 1.00 0.00 C ATOM 405 C ASP A 31 -2.962 4.502 -11.112 1.00 0.00 C ATOM 406 O ASP A 31 -1.800 4.714 -11.396 1.00 0.00 O ATOM 407 CB ASP A 31 -3.053 6.408 -9.505 1.00 0.00 C ATOM 408 CG ASP A 31 -3.790 7.431 -10.371 1.00 0.00 C ATOM 409 OD1 ASP A 31 -4.995 7.545 -10.223 1.00 0.00 O ATOM 410 OD2 ASP A 31 -3.136 8.081 -11.171 1.00 0.00 O ATOM 0 H ASP A 31 -3.959 4.076 -7.932 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.655 5.025 -9.934 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -3.195 6.641 -8.450 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.982 6.456 -9.701 1.00 0.00 H new ATOM 415 N GLY A 32 -3.746 3.843 -11.920 1.00 0.00 N ATOM 416 CA GLY A 32 -3.224 3.326 -13.216 1.00 0.00 C ATOM 417 C GLY A 32 -2.301 2.139 -12.951 1.00 0.00 C ATOM 418 O GLY A 32 -1.094 2.240 -13.039 1.00 0.00 O ATOM 0 H GLY A 32 -4.729 3.640 -11.738 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.050 3.022 -13.859 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.683 4.112 -13.743 1.00 0.00 H new ATOM 422 N TYR A 33 -2.868 1.022 -12.599 1.00 0.00 N ATOM 423 CA TYR A 33 -2.064 -0.171 -12.293 1.00 0.00 C ATOM 424 C TYR A 33 -2.422 -1.300 -13.263 1.00 0.00 C ATOM 425 O TYR A 33 -3.578 -1.547 -13.543 1.00 0.00 O ATOM 426 CB TYR A 33 -2.368 -0.610 -10.855 1.00 0.00 C ATOM 427 CG TYR A 33 -3.700 -0.040 -10.403 1.00 0.00 C ATOM 428 CD1 TYR A 33 -3.831 1.338 -10.188 1.00 0.00 C ATOM 429 CD2 TYR A 33 -4.798 -0.885 -10.212 1.00 0.00 C ATOM 430 CE1 TYR A 33 -5.058 1.871 -9.783 1.00 0.00 C ATOM 431 CE2 TYR A 33 -6.028 -0.352 -9.806 1.00 0.00 C ATOM 432 CZ TYR A 33 -6.159 1.026 -9.592 1.00 0.00 C ATOM 433 OH TYR A 33 -7.371 1.550 -9.192 1.00 0.00 O ATOM 0 H TYR A 33 -3.876 0.892 -12.511 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.004 0.059 -12.397 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.391 -1.698 -10.797 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.575 -0.272 -10.188 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.982 1.990 -10.335 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -4.698 -1.948 -10.377 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.157 2.934 -9.617 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -6.876 -1.004 -9.658 1.00 0.00 H new ATOM 0 HH TYR A 33 -8.028 0.828 -9.108 1.00 0.00 H new ATOM 443 N GLY A 34 -1.439 -1.992 -13.774 1.00 0.00 N ATOM 444 CA GLY A 34 -1.730 -3.106 -14.721 1.00 0.00 C ATOM 445 C GLY A 34 -2.502 -4.202 -13.988 1.00 0.00 C ATOM 446 O GLY A 34 -3.143 -5.039 -14.595 1.00 0.00 O ATOM 0 H GLY A 34 -0.451 -1.835 -13.577 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.312 -2.738 -15.566 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.801 -3.508 -15.125 1.00 0.00 H new ATOM 450 N GLY A 35 -2.445 -4.202 -12.686 1.00 0.00 N ATOM 451 CA GLY A 35 -3.172 -5.239 -11.900 1.00 0.00 C ATOM 452 C GLY A 35 -2.742 -5.158 -10.433 1.00 0.00 C ATOM 453 O GLY A 35 -2.276 -6.121 -9.857 1.00 0.00 O ATOM 0 H GLY A 35 -1.924 -3.525 -12.129 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.248 -5.087 -11.984 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.958 -6.230 -12.299 1.00 0.00 H new ATOM 457 N ALA A 36 -2.893 -4.012 -9.827 1.00 0.00 N ATOM 458 CA ALA A 36 -2.494 -3.860 -8.399 1.00 0.00 C ATOM 459 C ALA A 36 -3.530 -4.535 -7.498 1.00 0.00 C ATOM 460 O ALA A 36 -4.691 -4.641 -7.843 1.00 0.00 O ATOM 461 CB ALA A 36 -2.408 -2.369 -8.048 1.00 0.00 C ATOM 0 H ALA A 36 -3.277 -3.172 -10.261 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.522 -4.329 -8.245 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -2.116 -2.257 -7.004 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.667 -1.887 -8.685 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -3.380 -1.902 -8.205 1.00 0.00 H new ATOM 467 N ILE A 37 -3.124 -4.975 -6.337 1.00 0.00 N ATOM 468 CA ILE A 37 -4.090 -5.623 -5.405 1.00 0.00 C ATOM 469 C ILE A 37 -4.777 -4.541 -4.586 1.00 0.00 C ATOM 470 O ILE A 37 -5.980 -4.522 -4.436 1.00 0.00 O ATOM 471 CB ILE A 37 -3.341 -6.574 -4.462 1.00 0.00 C ATOM 472 CG1 ILE A 37 -4.343 -7.268 -3.527 1.00 0.00 C ATOM 473 CG2 ILE A 37 -2.323 -5.788 -3.635 1.00 0.00 C ATOM 474 CD1 ILE A 37 -4.822 -6.300 -2.436 1.00 0.00 C ATOM 0 H ILE A 37 -2.165 -4.913 -5.994 1.00 0.00 H new ATOM 0 HA ILE A 37 -4.827 -6.190 -5.973 1.00 0.00 H new ATOM 0 HB ILE A 37 -2.818 -7.326 -5.052 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -5.196 -7.628 -4.102 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -3.877 -8.140 -3.068 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.794 -6.468 -2.967 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.608 -5.305 -4.301 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -2.840 -5.030 -3.046 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.531 -6.809 -1.783 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.968 -5.961 -1.850 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -5.308 -5.441 -2.899 1.00 0.00 H new ATOM 486 N TYR A 38 -3.984 -3.653 -4.068 1.00 0.00 N ATOM 487 CA TYR A 38 -4.470 -2.516 -3.235 1.00 0.00 C ATOM 488 C TYR A 38 -5.872 -2.752 -2.654 1.00 0.00 C ATOM 489 O TYR A 38 -6.865 -2.712 -3.354 1.00 0.00 O ATOM 490 CB TYR A 38 -4.479 -1.263 -4.093 1.00 0.00 C ATOM 491 CG TYR A 38 -5.503 -1.400 -5.197 1.00 0.00 C ATOM 492 CD1 TYR A 38 -5.202 -2.132 -6.347 1.00 0.00 C ATOM 493 CD2 TYR A 38 -6.746 -0.786 -5.071 1.00 0.00 C ATOM 494 CE1 TYR A 38 -6.153 -2.251 -7.370 1.00 0.00 C ATOM 495 CE2 TYR A 38 -7.698 -0.896 -6.083 1.00 0.00 C ATOM 496 CZ TYR A 38 -7.403 -1.630 -7.238 1.00 0.00 C ATOM 497 OH TYR A 38 -8.341 -1.743 -8.244 1.00 0.00 O ATOM 0 H TYR A 38 -2.972 -3.668 -4.192 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.795 -2.412 -2.386 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.709 -0.393 -3.478 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.490 -1.098 -4.521 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.237 -2.606 -6.448 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -6.975 -0.219 -4.181 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -5.923 -2.820 -8.259 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -8.660 -0.417 -5.977 1.00 0.00 H new ATOM 0 HH TYR A 38 -9.152 -1.254 -7.992 1.00 0.00 H new ATOM 507 N LYS A 39 -5.959 -2.955 -1.362 1.00 0.00 N ATOM 508 CA LYS A 39 -7.290 -3.154 -0.718 1.00 0.00 C ATOM 509 C LYS A 39 -7.746 -1.814 -0.133 1.00 0.00 C ATOM 510 O LYS A 39 -7.460 -1.489 1.002 1.00 0.00 O ATOM 511 CB LYS A 39 -7.171 -4.191 0.402 1.00 0.00 C ATOM 512 CG LYS A 39 -8.333 -5.184 0.307 1.00 0.00 C ATOM 513 CD LYS A 39 -8.193 -6.017 -0.969 1.00 0.00 C ATOM 514 CE LYS A 39 -9.486 -6.799 -1.214 1.00 0.00 C ATOM 515 NZ LYS A 39 -10.461 -5.931 -1.934 1.00 0.00 N ATOM 0 H LYS A 39 -5.162 -2.991 -0.726 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.013 -3.510 -1.452 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.221 -4.719 0.323 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.181 -3.696 1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -8.340 -5.836 1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -9.283 -4.649 0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.982 -5.367 -1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.352 -6.704 -0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.277 -7.694 -1.800 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.909 -7.131 -0.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -11.340 -6.461 -2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.668 -5.090 -1.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -10.056 -5.636 -2.845 1.00 0.00 H new ATOM 529 N LYS A 40 -8.431 -1.026 -0.913 1.00 0.00 N ATOM 530 CA LYS A 40 -8.888 0.309 -0.430 1.00 0.00 C ATOM 531 C LYS A 40 -9.623 0.188 0.901 1.00 0.00 C ATOM 532 O LYS A 40 -10.340 -0.762 1.150 1.00 0.00 O ATOM 533 CB LYS A 40 -9.826 0.922 -1.468 1.00 0.00 C ATOM 534 CG LYS A 40 -9.563 2.421 -1.561 1.00 0.00 C ATOM 535 CD LYS A 40 -10.808 3.187 -1.116 1.00 0.00 C ATOM 536 CE LYS A 40 -10.778 4.599 -1.701 1.00 0.00 C ATOM 537 NZ LYS A 40 -11.315 4.575 -3.093 1.00 0.00 N ATOM 0 H LYS A 40 -8.696 -1.250 -1.872 1.00 0.00 H new ATOM 0 HA LYS A 40 -8.014 0.944 -0.285 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.669 0.453 -2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.864 0.740 -1.190 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.714 2.691 -0.934 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.303 2.692 -2.584 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.706 2.665 -1.446 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.849 3.234 -0.028 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.372 5.272 -1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.758 4.982 -1.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.294 5.536 -3.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.731 3.945 -3.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.295 4.227 -3.081 1.00 0.00 H new ATOM 551 N PHE A 41 -9.447 1.155 1.763 1.00 0.00 N ATOM 552 CA PHE A 41 -10.130 1.109 3.081 1.00 0.00 C ATOM 553 C PHE A 41 -10.221 2.504 3.699 1.00 0.00 C ATOM 554 O PHE A 41 -9.583 3.454 3.265 1.00 0.00 O ATOM 555 CB PHE A 41 -9.357 0.199 4.013 1.00 0.00 C ATOM 556 CG PHE A 41 -10.065 -1.128 4.077 1.00 0.00 C ATOM 557 CD1 PHE A 41 -11.292 -1.226 4.736 1.00 0.00 C ATOM 558 CD2 PHE A 41 -9.504 -2.256 3.465 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.963 -2.449 4.788 1.00 0.00 C ATOM 560 CE2 PHE A 41 -10.173 -3.484 3.520 1.00 0.00 C ATOM 561 CZ PHE A 41 -11.404 -3.581 4.180 1.00 0.00 C ATOM 0 H PHE A 41 -8.859 1.973 1.607 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.141 0.728 2.934 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.336 0.067 3.654 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.291 0.642 5.007 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.723 -0.354 5.206 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.557 -2.178 2.952 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.913 -2.523 5.297 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -9.740 -4.356 3.054 1.00 0.00 H new ATOM 0 HZ PHE A 41 -11.922 -4.528 4.220 1.00 0.00 H new ATOM 571 N ASN A 42 -11.011 2.624 4.725 1.00 0.00 N ATOM 572 CA ASN A 42 -11.171 3.928 5.408 1.00 0.00 C ATOM 573 C ASN A 42 -11.061 3.697 6.911 1.00 0.00 C ATOM 574 O ASN A 42 -11.881 4.154 7.683 1.00 0.00 O ATOM 575 CB ASN A 42 -12.550 4.481 5.078 1.00 0.00 C ATOM 576 CG ASN A 42 -12.430 5.570 4.011 1.00 0.00 C ATOM 577 OD1 ASN A 42 -11.410 5.689 3.361 1.00 0.00 O ATOM 578 ND2 ASN A 42 -13.435 6.375 3.801 1.00 0.00 N ATOM 0 H ASN A 42 -11.559 1.861 5.123 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.406 4.633 5.084 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.197 3.680 4.722 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.013 4.889 5.977 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -13.365 7.104 3.091 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -14.291 6.275 4.347 1.00 0.00 H new ATOM 585 N SER A 43 -10.063 2.971 7.331 1.00 0.00 N ATOM 586 CA SER A 43 -9.910 2.687 8.777 1.00 0.00 C ATOM 587 C SER A 43 -8.872 1.580 8.961 1.00 0.00 C ATOM 588 O SER A 43 -9.156 0.413 8.781 1.00 0.00 O ATOM 589 CB SER A 43 -11.254 2.227 9.340 1.00 0.00 C ATOM 590 OG SER A 43 -11.856 3.298 10.056 1.00 0.00 O ATOM 0 H SER A 43 -9.347 2.563 6.730 1.00 0.00 H new ATOM 0 HA SER A 43 -9.583 3.585 9.302 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.908 1.903 8.531 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.111 1.370 9.998 1.00 0.00 H new ATOM 0 HG SER A 43 -12.245 3.937 9.423 1.00 0.00 H new ATOM 596 N TYR A 44 -7.671 1.944 9.314 1.00 0.00 N ATOM 597 CA TYR A 44 -6.595 0.928 9.517 1.00 0.00 C ATOM 598 C TYR A 44 -7.173 -0.320 10.196 1.00 0.00 C ATOM 599 O TYR A 44 -6.667 -1.412 10.036 1.00 0.00 O ATOM 600 CB TYR A 44 -5.500 1.527 10.403 1.00 0.00 C ATOM 601 CG TYR A 44 -4.379 0.530 10.573 1.00 0.00 C ATOM 602 CD1 TYR A 44 -3.436 0.357 9.554 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.279 -0.220 11.752 1.00 0.00 C ATOM 604 CE1 TYR A 44 -2.395 -0.565 9.711 1.00 0.00 C ATOM 605 CE2 TYR A 44 -3.237 -1.142 11.909 1.00 0.00 C ATOM 606 CZ TYR A 44 -2.294 -1.314 10.889 1.00 0.00 C ATOM 607 OH TYR A 44 -1.267 -2.223 11.044 1.00 0.00 O ATOM 0 H TYR A 44 -7.384 2.910 9.472 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.178 0.646 8.550 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.118 2.445 9.955 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.912 1.794 11.376 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.512 0.936 8.645 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.006 -0.087 12.540 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.669 -0.699 8.923 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.161 -1.721 12.818 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.727 -1.976 11.823 1.00 0.00 H new ATOM 617 N GLU A 45 -8.226 -0.166 10.952 1.00 0.00 N ATOM 618 CA GLU A 45 -8.833 -1.342 11.641 1.00 0.00 C ATOM 619 C GLU A 45 -9.557 -2.225 10.619 1.00 0.00 C ATOM 620 O GLU A 45 -9.547 -3.435 10.720 1.00 0.00 O ATOM 621 CB GLU A 45 -9.831 -0.861 12.695 1.00 0.00 C ATOM 622 CG GLU A 45 -9.071 -0.207 13.852 1.00 0.00 C ATOM 623 CD GLU A 45 -9.467 1.267 13.955 1.00 0.00 C ATOM 624 OE1 GLU A 45 -10.562 1.597 13.530 1.00 0.00 O ATOM 625 OE2 GLU A 45 -8.669 2.041 14.456 1.00 0.00 O ATOM 0 H GLU A 45 -8.693 0.724 11.123 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.045 -1.920 12.123 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.528 -0.148 12.254 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.423 -1.700 13.062 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.297 -0.721 14.786 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.997 -0.295 13.691 1.00 0.00 H new ATOM 632 N GLN A 46 -10.175 -1.636 9.630 1.00 0.00 N ATOM 633 CA GLN A 46 -10.874 -2.450 8.615 1.00 0.00 C ATOM 634 C GLN A 46 -9.831 -3.019 7.678 1.00 0.00 C ATOM 635 O GLN A 46 -9.713 -4.216 7.494 1.00 0.00 O ATOM 636 CB GLN A 46 -11.859 -1.577 7.836 1.00 0.00 C ATOM 637 CG GLN A 46 -12.920 -1.034 8.793 1.00 0.00 C ATOM 638 CD GLN A 46 -14.262 -1.709 8.504 1.00 0.00 C ATOM 639 OE1 GLN A 46 -15.251 -1.044 8.267 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.340 -3.012 8.518 1.00 0.00 N ATOM 0 H GLN A 46 -10.222 -0.627 9.488 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.434 -3.255 9.091 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.331 -0.753 7.355 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.331 -2.159 7.044 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -12.623 -1.219 9.825 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.012 0.046 8.676 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -13.510 -3.570 8.717 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.231 -3.472 8.330 1.00 0.00 H new ATOM 649 N ALA A 47 -9.049 -2.161 7.111 1.00 0.00 N ATOM 650 CA ALA A 47 -7.977 -2.621 6.210 1.00 0.00 C ATOM 651 C ALA A 47 -7.171 -3.679 6.950 1.00 0.00 C ATOM 652 O ALA A 47 -6.989 -4.787 6.484 1.00 0.00 O ATOM 653 CB ALA A 47 -7.079 -1.436 5.852 1.00 0.00 C ATOM 0 H ALA A 47 -9.108 -1.150 7.235 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.391 -3.038 5.292 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.284 -1.770 5.186 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.671 -0.668 5.354 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.641 -1.024 6.761 1.00 0.00 H new ATOM 659 N LYS A 48 -6.708 -3.345 8.119 1.00 0.00 N ATOM 660 CA LYS A 48 -5.930 -4.322 8.927 1.00 0.00 C ATOM 661 C LYS A 48 -6.729 -5.618 9.030 1.00 0.00 C ATOM 662 O LYS A 48 -6.277 -6.672 8.625 1.00 0.00 O ATOM 663 CB LYS A 48 -5.695 -3.762 10.331 1.00 0.00 C ATOM 664 CG LYS A 48 -4.939 -4.790 11.171 1.00 0.00 C ATOM 665 CD LYS A 48 -3.441 -4.491 11.113 1.00 0.00 C ATOM 666 CE LYS A 48 -2.724 -5.266 12.219 1.00 0.00 C ATOM 667 NZ LYS A 48 -1.373 -4.682 12.440 1.00 0.00 N ATOM 0 H LYS A 48 -6.836 -2.431 8.553 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.968 -4.509 8.451 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.125 -2.834 10.273 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.648 -3.522 10.802 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -5.287 -4.759 12.203 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -5.135 -5.795 10.798 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.041 -4.772 10.139 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.268 -3.422 11.232 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.304 -5.226 13.141 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.637 -6.317 11.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.653 -5.307 12.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.321 -3.747 11.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.200 -4.583 13.461 1.00 0.00 H new ATOM 681 N SER A 49 -7.921 -5.545 9.563 1.00 0.00 N ATOM 682 CA SER A 49 -8.758 -6.766 9.685 1.00 0.00 C ATOM 683 C SER A 49 -8.667 -7.552 8.380 1.00 0.00 C ATOM 684 O SER A 49 -8.663 -8.768 8.372 1.00 0.00 O ATOM 685 CB SER A 49 -10.212 -6.366 9.948 1.00 0.00 C ATOM 686 OG SER A 49 -11.050 -7.504 9.784 1.00 0.00 O ATOM 0 H SER A 49 -8.348 -4.689 9.918 1.00 0.00 H new ATOM 0 HA SER A 49 -8.405 -7.381 10.513 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.315 -5.967 10.957 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.514 -5.576 9.261 1.00 0.00 H new ATOM 0 HG SER A 49 -11.982 -7.251 9.953 1.00 0.00 H new ATOM 692 N PHE A 50 -8.577 -6.865 7.276 1.00 0.00 N ATOM 693 CA PHE A 50 -8.469 -7.565 5.971 1.00 0.00 C ATOM 694 C PHE A 50 -7.048 -8.095 5.810 1.00 0.00 C ATOM 695 O PHE A 50 -6.831 -9.191 5.334 1.00 0.00 O ATOM 696 CB PHE A 50 -8.780 -6.590 4.836 1.00 0.00 C ATOM 697 CG PHE A 50 -9.337 -7.359 3.664 1.00 0.00 C ATOM 698 CD1 PHE A 50 -8.555 -8.330 3.028 1.00 0.00 C ATOM 699 CD2 PHE A 50 -10.639 -7.105 3.216 1.00 0.00 C ATOM 700 CE1 PHE A 50 -9.074 -9.048 1.944 1.00 0.00 C ATOM 701 CE2 PHE A 50 -11.158 -7.823 2.132 1.00 0.00 C ATOM 702 CZ PHE A 50 -10.376 -8.794 1.496 1.00 0.00 C ATOM 0 H PHE A 50 -8.574 -5.846 7.223 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.180 -8.391 5.938 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.498 -5.841 5.170 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.877 -6.056 4.541 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -7.551 -8.525 3.374 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -11.243 -6.356 3.706 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -8.470 -9.797 1.454 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -12.162 -7.628 1.786 1.00 0.00 H new ATOM 0 HZ PHE A 50 -10.777 -9.347 0.660 1.00 0.00 H new ATOM 712 N LEU A 51 -6.072 -7.318 6.199 1.00 0.00 N ATOM 713 CA LEU A 51 -4.676 -7.760 6.067 1.00 0.00 C ATOM 714 C LEU A 51 -4.499 -9.113 6.761 1.00 0.00 C ATOM 715 O LEU A 51 -4.009 -10.060 6.179 1.00 0.00 O ATOM 716 CB LEU A 51 -3.759 -6.725 6.717 1.00 0.00 C ATOM 717 CG LEU A 51 -4.046 -5.320 6.172 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.843 -4.415 6.448 1.00 0.00 C ATOM 719 CD2 LEU A 51 -4.292 -5.372 4.665 1.00 0.00 C ATOM 0 H LEU A 51 -6.195 -6.390 6.605 1.00 0.00 H new ATOM 0 HA LEU A 51 -4.421 -7.863 5.012 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.900 -6.736 7.798 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.718 -6.987 6.529 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.935 -4.927 6.666 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.043 -3.416 6.062 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.668 -4.361 7.522 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.960 -4.823 5.956 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.494 -4.367 4.294 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.409 -5.772 4.166 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.148 -6.014 4.458 1.00 0.00 H new ATOM 731 N GLY A 52 -4.894 -9.213 8.002 1.00 0.00 N ATOM 732 CA GLY A 52 -4.748 -10.502 8.723 1.00 0.00 C ATOM 733 C GLY A 52 -4.876 -10.277 10.234 1.00 0.00 C ATOM 734 O GLY A 52 -5.276 -11.159 10.965 1.00 0.00 O ATOM 0 H GLY A 52 -5.311 -8.456 8.544 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -5.510 -11.205 8.386 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.780 -10.948 8.494 1.00 0.00 H new TER 738 GLY A 52