USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 ALA N :NH3+ 176:sc= 0.671 (180deg=0.492) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 92:sc= 1.24 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 12.085 26.232 15.878 1.00 0.00 N ATOM 2 CA ALA A 1 12.395 27.437 16.670 1.00 0.00 C ATOM 3 C ALA A 1 13.906 27.563 16.851 1.00 0.00 C ATOM 4 O ALA A 1 14.594 26.550 16.926 1.00 0.00 O ATOM 5 CB ALA A 1 11.677 27.405 18.028 1.00 0.00 C ATOM 0 H1 ALA A 1 11.054 26.114 15.815 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.481 26.334 14.922 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.502 25.398 16.338 1.00 0.00 H new ATOM 0 HA ALA A 1 12.033 28.312 16.131 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.923 28.305 18.591 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.600 27.360 17.869 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.998 26.527 18.589 1.00 0.00 H new ATOM 13 N PHE A 2 14.428 28.788 16.900 1.00 0.00 N ATOM 14 CA PHE A 2 15.867 29.071 16.952 1.00 0.00 C ATOM 15 C PHE A 2 16.549 28.576 18.240 1.00 0.00 C ATOM 16 O PHE A 2 15.967 28.600 19.329 1.00 0.00 O ATOM 17 CB PHE A 2 16.112 30.579 16.777 1.00 0.00 C ATOM 18 CG PHE A 2 15.596 31.233 15.502 1.00 0.00 C ATOM 19 CD1 PHE A 2 15.720 30.598 14.251 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.068 32.539 15.561 1.00 0.00 C ATOM 21 CE1 PHE A 2 15.320 31.261 13.076 1.00 0.00 C ATOM 22 CE2 PHE A 2 14.683 33.207 14.386 1.00 0.00 C ATOM 23 CZ PHE A 2 14.812 32.569 13.140 1.00 0.00 C ATOM 0 H PHE A 2 13.853 29.630 16.905 1.00 0.00 H new ATOM 0 HA PHE A 2 16.319 28.514 16.131 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.660 31.094 17.625 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.186 30.754 16.833 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.124 29.598 14.193 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.959 33.030 16.517 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.404 30.762 12.122 1.00 0.00 H new ATOM 0 HE2 PHE A 2 14.288 34.211 14.440 1.00 0.00 H new ATOM 0 HZ PHE A 2 14.522 33.083 12.235 1.00 0.00 H new ATOM 33 N CYS A 3 17.815 28.175 18.099 1.00 0.00 N ATOM 34 CA CYS A 3 18.697 27.665 19.154 1.00 0.00 C ATOM 35 C CYS A 3 18.961 28.708 20.260 1.00 0.00 C ATOM 36 O CYS A 3 19.212 29.884 19.981 1.00 0.00 O ATOM 37 CB CYS A 3 19.988 27.195 18.474 1.00 0.00 C ATOM 38 SG CYS A 3 21.316 26.541 19.526 1.00 0.00 S ATOM 0 H CYS A 3 18.280 28.199 17.192 1.00 0.00 H new ATOM 0 HA CYS A 3 18.219 26.833 19.672 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.723 26.423 17.752 1.00 0.00 H new ATOM 0 HB3 CYS A 3 20.393 28.035 17.909 1.00 0.00 H new ATOM 43 N ASN A 4 18.932 28.275 21.523 1.00 0.00 N ATOM 44 CA ASN A 4 19.252 29.092 22.699 1.00 0.00 C ATOM 45 C ASN A 4 20.716 28.861 23.120 1.00 0.00 C ATOM 46 O ASN A 4 21.022 27.954 23.906 1.00 0.00 O ATOM 47 CB ASN A 4 18.237 28.797 23.820 1.00 0.00 C ATOM 48 CG ASN A 4 16.906 29.490 23.585 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.664 30.599 24.045 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.000 28.874 22.870 1.00 0.00 N ATOM 0 H ASN A 4 18.678 27.317 21.764 1.00 0.00 H new ATOM 0 HA ASN A 4 19.165 30.153 22.464 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.077 27.721 23.889 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.649 29.120 24.776 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.098 29.317 22.698 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.196 27.950 22.484 1.00 0.00 H new ATOM 57 N LEU A 5 21.628 29.677 22.578 1.00 0.00 N ATOM 58 CA LEU A 5 23.073 29.542 22.783 1.00 0.00 C ATOM 59 C LEU A 5 23.490 29.772 24.241 1.00 0.00 C ATOM 60 O LEU A 5 24.246 28.963 24.775 1.00 0.00 O ATOM 61 CB LEU A 5 23.820 30.497 21.833 1.00 0.00 C ATOM 62 CG LEU A 5 25.360 30.419 21.928 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.913 29.036 21.570 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.981 31.435 20.973 1.00 0.00 C ATOM 0 H LEU A 5 21.378 30.461 21.976 1.00 0.00 H new ATOM 0 HA LEU A 5 23.346 28.513 22.551 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.520 30.278 20.808 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.507 31.519 22.045 1.00 0.00 H new ATOM 0 HG LEU A 5 25.618 30.629 22.966 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.000 29.045 21.656 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.502 28.292 22.252 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.632 28.785 20.547 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.068 31.380 21.040 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.669 31.213 19.953 1.00 0.00 H new ATOM 0 HD23 LEU A 5 25.651 32.438 21.244 1.00 0.00 H new ATOM 76 N ARG A 6 22.982 30.813 24.918 1.00 0.00 N ATOM 77 CA ARG A 6 23.332 31.111 26.324 1.00 0.00 C ATOM 78 C ARG A 6 22.964 29.943 27.239 1.00 0.00 C ATOM 79 O ARG A 6 23.811 29.484 27.998 1.00 0.00 O ATOM 80 CB ARG A 6 22.668 32.416 26.804 1.00 0.00 C ATOM 81 CG ARG A 6 23.062 33.690 26.032 1.00 0.00 C ATOM 82 CD ARG A 6 24.561 34.027 26.066 1.00 0.00 C ATOM 83 NE ARG A 6 25.077 34.192 27.437 1.00 0.00 N ATOM 84 CZ ARG A 6 25.128 35.302 28.151 1.00 0.00 C ATOM 85 NH1 ARG A 6 24.754 36.467 27.721 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 25.580 35.286 29.364 1.00 0.00 N ATOM 0 H ARG A 6 22.319 31.473 24.512 1.00 0.00 H new ATOM 0 HA ARG A 6 24.412 31.252 26.372 1.00 0.00 H new ATOM 0 HB2 ARG A 6 21.586 32.296 26.742 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.913 32.561 27.856 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.753 33.578 24.993 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.505 34.533 26.442 1.00 0.00 H new ATOM 0 HD2 ARG A 6 25.118 33.235 25.565 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.736 34.944 25.504 1.00 0.00 H new ATOM 0 HE ARG A 6 25.437 33.350 27.887 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.391 36.568 26.773 1.00 0.00 H new ATOM 0 HH12 ARG A 6 24.822 37.282 28.331 1.00 0.00 H new ATOM 0 HH21 ARG A 6 25.901 34.410 29.777 1.00 0.00 H new ATOM 0 HH22 ARG A 6 25.615 36.149 29.907 1.00 0.00 H new ATOM 100 N ARG A 7 21.761 29.370 27.075 1.00 0.00 N ATOM 101 CA ARG A 7 21.329 28.138 27.778 1.00 0.00 C ATOM 102 C ARG A 7 22.242 26.939 27.497 1.00 0.00 C ATOM 103 O ARG A 7 22.399 26.061 28.345 1.00 0.00 O ATOM 104 CB ARG A 7 19.891 27.764 27.381 1.00 0.00 C ATOM 105 CG ARG A 7 18.832 28.797 27.775 1.00 0.00 C ATOM 106 CD ARG A 7 17.438 28.246 27.453 1.00 0.00 C ATOM 107 NE ARG A 7 16.412 29.233 27.800 1.00 0.00 N ATOM 108 CZ ARG A 7 15.156 29.274 27.413 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.628 28.430 26.577 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.392 30.208 27.882 1.00 0.00 N ATOM 0 H ARG A 7 21.051 29.747 26.447 1.00 0.00 H new ATOM 0 HA ARG A 7 21.385 28.364 28.843 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.853 27.617 26.302 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.637 26.809 27.842 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.908 29.025 28.838 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.000 29.730 27.236 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.372 27.999 26.393 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.267 27.323 28.006 1.00 0.00 H new ATOM 0 HE ARG A 7 16.710 29.985 28.422 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.196 27.681 26.181 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.646 28.517 26.317 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.768 30.893 28.538 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.414 30.259 27.596 1.00 0.00 H new ATOM 124 N CYS A 8 22.823 26.862 26.300 1.00 0.00 N ATOM 125 CA CYS A 8 23.755 25.795 25.940 1.00 0.00 C ATOM 126 C CYS A 8 25.129 25.994 26.584 1.00 0.00 C ATOM 127 O CYS A 8 25.717 25.034 27.080 1.00 0.00 O ATOM 128 CB CYS A 8 23.891 25.717 24.421 1.00 0.00 C ATOM 129 SG CYS A 8 24.937 24.347 23.895 1.00 0.00 S ATOM 0 H CYS A 8 22.661 27.538 25.553 1.00 0.00 H new ATOM 0 HA CYS A 8 23.350 24.857 26.320 1.00 0.00 H new ATOM 0 HB2 CYS A 8 22.902 25.608 23.975 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.307 26.653 24.048 1.00 0.00 H new ATOM 134 N GLU A 9 25.629 27.232 26.643 1.00 0.00 N ATOM 135 CA GLU A 9 26.937 27.539 27.224 1.00 0.00 C ATOM 136 C GLU A 9 27.054 27.025 28.668 1.00 0.00 C ATOM 137 O GLU A 9 28.085 26.440 29.006 1.00 0.00 O ATOM 138 CB GLU A 9 27.221 29.049 27.170 1.00 0.00 C ATOM 139 CG GLU A 9 27.249 29.630 25.743 1.00 0.00 C ATOM 140 CD GLU A 9 28.443 30.564 25.523 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.610 31.543 26.292 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.265 30.285 24.614 1.00 0.00 O1- ATOM 0 H GLU A 9 25.136 28.051 26.288 1.00 0.00 H new ATOM 0 HA GLU A 9 27.685 27.021 26.624 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.461 29.572 27.750 1.00 0.00 H new ATOM 0 HB3 GLU A 9 28.179 29.246 27.650 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.290 28.814 25.021 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.324 30.175 25.556 1.00 0.00 H new ATOM 149 N LEU A 10 25.988 27.154 29.472 1.00 0.00 N ATOM 150 CA LEU A 10 25.892 26.634 30.838 1.00 0.00 C ATOM 151 C LEU A 10 25.942 25.105 30.882 1.00 0.00 C ATOM 152 O LEU A 10 26.592 24.491 31.727 1.00 0.00 O ATOM 153 CB LEU A 10 24.588 27.070 31.506 1.00 0.00 C ATOM 154 CG LEU A 10 23.879 28.325 31.037 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.756 28.577 32.028 1.00 0.00 C ATOM 156 CD2 LEU A 10 24.737 29.595 31.018 1.00 0.00 C ATOM 0 H LEU A 10 25.142 27.640 29.176 1.00 0.00 H new ATOM 0 HA LEU A 10 26.751 27.043 31.370 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.883 26.244 31.410 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.794 27.192 32.569 1.00 0.00 H new ATOM 0 HG LEU A 10 23.567 28.145 30.008 1.00 0.00 H new ATOM 0 HD11 LEU A 10 22.209 29.474 31.738 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.077 27.724 32.034 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.175 28.714 33.025 1.00 0.00 H new ATOM 0 HD21 LEU A 10 24.137 30.435 30.668 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.100 29.804 32.024 1.00 0.00 H new ATOM 0 HD23 LEU A 10 25.585 29.451 30.348 1.00 0.00 H new ATOM 168 N SER A 11 25.206 24.492 29.958 1.00 0.00 N ATOM 169 CA SER A 11 25.043 23.051 29.854 1.00 0.00 C ATOM 170 C SER A 11 26.370 22.378 29.500 1.00 0.00 C ATOM 171 O SER A 11 26.776 21.427 30.162 1.00 0.00 O ATOM 172 CB SER A 11 23.943 22.778 28.828 1.00 0.00 C ATOM 173 OG SER A 11 23.577 21.410 28.858 1.00 0.00 O ATOM 0 H SER A 11 24.692 25.004 29.241 1.00 0.00 H new ATOM 0 HA SER A 11 24.744 22.622 30.810 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.074 23.400 29.042 1.00 0.00 H new ATOM 0 HB3 SER A 11 24.290 23.048 27.831 1.00 0.00 H new ATOM 0 HG SER A 11 22.871 21.246 28.199 1.00 0.00 H new ATOM 179 N CYS A 12 27.122 22.946 28.552 1.00 0.00 N ATOM 180 CA CYS A 12 28.429 22.419 28.157 1.00 0.00 C ATOM 181 C CYS A 12 29.499 22.685 29.230 1.00 0.00 C ATOM 182 O CYS A 12 30.305 21.803 29.543 1.00 0.00 O ATOM 183 CB CYS A 12 28.830 22.991 26.800 1.00 0.00 C ATOM 184 SG CYS A 12 27.573 22.863 25.497 1.00 0.00 S ATOM 0 H CYS A 12 26.841 23.782 28.039 1.00 0.00 H new ATOM 0 HA CYS A 12 28.351 21.336 28.064 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.088 24.042 26.930 1.00 0.00 H new ATOM 0 HB3 CYS A 12 29.732 22.481 26.462 1.00 0.00 H new ATOM 189 N ARG A 13 29.452 23.857 29.884 1.00 0.00 N ATOM 190 CA ARG A 13 30.260 24.172 31.073 1.00 0.00 C ATOM 191 C ARG A 13 30.017 23.160 32.200 1.00 0.00 C ATOM 192 O ARG A 13 30.957 22.772 32.889 1.00 0.00 O ATOM 193 CB ARG A 13 29.894 25.600 31.493 1.00 0.00 C ATOM 194 CG ARG A 13 30.717 26.179 32.649 1.00 0.00 C ATOM 195 CD ARG A 13 29.992 27.388 33.245 1.00 0.00 C ATOM 196 NE ARG A 13 29.736 28.457 32.259 1.00 0.00 N ATOM 197 CZ ARG A 13 28.893 29.458 32.419 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.050 29.524 33.404 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 28.869 30.438 31.572 1.00 0.00 N ATOM 0 H ARG A 13 28.843 24.623 29.597 1.00 0.00 H new ATOM 0 HA ARG A 13 31.324 24.107 30.847 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.004 26.254 30.628 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.841 25.619 31.774 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.869 25.420 33.416 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.704 26.474 32.293 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.044 27.061 33.671 1.00 0.00 H new ATOM 0 HD3 ARG A 13 30.587 27.793 34.064 1.00 0.00 H new ATOM 0 HE ARG A 13 30.254 28.418 31.381 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.019 28.779 34.100 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.418 30.321 33.482 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.505 30.439 30.775 1.00 0.00 H new ATOM 0 HH22 ARG A 13 28.214 31.209 31.702 1.00 0.00 H new ATOM 213 N SER A 14 28.789 22.652 32.322 1.00 0.00 N ATOM 214 CA SER A 14 28.397 21.581 33.253 1.00 0.00 C ATOM 215 C SER A 14 28.882 20.169 32.845 1.00 0.00 C ATOM 216 O SER A 14 28.697 19.218 33.609 1.00 0.00 O ATOM 217 CB SER A 14 26.882 21.619 33.492 1.00 0.00 C ATOM 218 OG SER A 14 26.480 22.915 33.907 1.00 0.00 O ATOM 0 H SER A 14 28.008 22.985 31.756 1.00 0.00 H new ATOM 0 HA SER A 14 28.914 21.784 34.191 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.356 21.343 32.578 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.608 20.886 34.251 1.00 0.00 H new ATOM 0 HG SER A 14 26.230 23.447 33.123 1.00 0.00 H new ATOM 224 N LEU A 15 29.520 20.013 31.675 1.00 0.00 N ATOM 225 CA LEU A 15 30.258 18.800 31.263 1.00 0.00 C ATOM 226 C LEU A 15 31.787 18.974 31.398 1.00 0.00 C ATOM 227 O LEU A 15 32.509 17.982 31.534 1.00 0.00 O ATOM 228 CB LEU A 15 29.957 18.424 29.796 1.00 0.00 C ATOM 229 CG LEU A 15 28.505 18.500 29.307 1.00 0.00 C ATOM 230 CD1 LEU A 15 28.412 17.952 27.885 1.00 0.00 C ATOM 231 CD2 LEU A 15 27.523 17.723 30.185 1.00 0.00 C ATOM 0 H LEU A 15 29.540 20.746 30.966 1.00 0.00 H new ATOM 0 HA LEU A 15 29.919 18.009 31.933 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.557 19.072 29.157 1.00 0.00 H new ATOM 0 HB3 LEU A 15 30.309 17.405 29.636 1.00 0.00 H new ATOM 0 HG LEU A 15 28.225 19.553 29.351 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.379 18.007 27.541 1.00 0.00 H new ATOM 0 HD12 LEU A 15 29.047 18.543 27.225 1.00 0.00 H new ATOM 0 HD13 LEU A 15 28.743 16.914 27.873 1.00 0.00 H new ATOM 0 HD21 LEU A 15 26.516 17.821 29.779 1.00 0.00 H new ATOM 0 HD22 LEU A 15 27.806 16.670 30.203 1.00 0.00 H new ATOM 0 HD23 LEU A 15 27.546 18.123 31.199 1.00 0.00 H new ATOM 243 N GLY A 16 32.267 20.224 31.327 1.00 0.00 N ATOM 244 CA GLY A 16 33.683 20.611 31.284 1.00 0.00 C ATOM 245 C GLY A 16 34.165 21.170 29.934 1.00 0.00 C ATOM 246 O GLY A 16 35.352 21.062 29.621 1.00 0.00 O ATOM 0 H GLY A 16 31.646 21.033 31.297 1.00 0.00 H new ATOM 0 HA2 GLY A 16 33.863 21.360 32.055 1.00 0.00 H new ATOM 0 HA3 GLY A 16 34.289 19.741 31.537 1.00 0.00 H new ATOM 250 N LEU A 17 33.268 21.692 29.085 1.00 0.00 N ATOM 251 CA LEU A 17 33.595 22.122 27.714 1.00 0.00 C ATOM 252 C LEU A 17 32.748 23.301 27.186 1.00 0.00 C ATOM 253 O LEU A 17 31.865 23.812 27.876 1.00 0.00 O ATOM 254 CB LEU A 17 33.587 20.902 26.773 1.00 0.00 C ATOM 255 CG LEU A 17 32.441 19.882 26.921 1.00 0.00 C ATOM 256 CD1 LEU A 17 31.891 19.473 25.563 1.00 0.00 C ATOM 257 CD2 LEU A 17 32.944 18.585 27.557 1.00 0.00 C ATOM 0 H LEU A 17 32.288 21.829 29.330 1.00 0.00 H new ATOM 0 HA LEU A 17 34.602 22.538 27.743 1.00 0.00 H new ATOM 0 HB2 LEU A 17 33.575 21.271 25.748 1.00 0.00 H new ATOM 0 HB3 LEU A 17 34.528 20.369 26.909 1.00 0.00 H new ATOM 0 HG LEU A 17 31.681 20.368 27.533 1.00 0.00 H new ATOM 0 HD11 LEU A 17 31.084 18.753 25.699 1.00 0.00 H new ATOM 0 HD12 LEU A 17 31.509 20.353 25.045 1.00 0.00 H new ATOM 0 HD13 LEU A 17 32.685 19.020 24.970 1.00 0.00 H new ATOM 0 HD21 LEU A 17 32.117 17.881 27.651 1.00 0.00 H new ATOM 0 HD22 LEU A 17 33.722 18.150 26.929 1.00 0.00 H new ATOM 0 HD23 LEU A 17 33.352 18.799 28.545 1.00 0.00 H new ATOM 269 N LEU A 18 33.069 23.804 25.988 1.00 0.00 N ATOM 270 CA LEU A 18 32.341 24.879 25.295 1.00 0.00 C ATOM 271 C LEU A 18 31.126 24.348 24.515 1.00 0.00 C ATOM 272 O LEU A 18 30.945 23.142 24.370 1.00 0.00 O ATOM 273 CB LEU A 18 33.316 25.628 24.362 1.00 0.00 C ATOM 274 CG LEU A 18 34.299 26.529 25.128 1.00 0.00 C ATOM 275 CD1 LEU A 18 35.536 26.806 24.280 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.672 27.871 25.511 1.00 0.00 C ATOM 0 H LEU A 18 33.869 23.464 25.455 1.00 0.00 H new ATOM 0 HA LEU A 18 31.948 25.568 26.043 1.00 0.00 H new ATOM 0 HB2 LEU A 18 33.878 24.903 23.773 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.745 26.235 23.659 1.00 0.00 H new ATOM 0 HG LEU A 18 34.568 25.993 26.038 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.222 27.445 24.836 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.030 25.865 24.040 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.240 27.306 23.358 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.403 28.474 26.050 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.362 28.398 24.609 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.804 27.699 26.147 1.00 0.00 H new ATOM 288 N GLY A 19 30.297 25.259 24.001 1.00 0.00 N ATOM 289 CA GLY A 19 29.138 24.954 23.146 1.00 0.00 C ATOM 290 C GLY A 19 29.054 25.802 21.874 1.00 0.00 C ATOM 291 O GLY A 19 29.653 26.879 21.798 1.00 0.00 O ATOM 0 H GLY A 19 30.413 26.258 24.170 1.00 0.00 H new ATOM 0 HA2 GLY A 19 29.175 23.901 22.865 1.00 0.00 H new ATOM 0 HA3 GLY A 19 28.226 25.097 23.725 1.00 0.00 H new ATOM 295 N LYS A 20 28.297 25.312 20.881 1.00 0.00 N ATOM 296 CA LYS A 20 27.959 26.017 19.632 1.00 0.00 C ATOM 297 C LYS A 20 26.612 25.560 19.053 1.00 0.00 C ATOM 298 O LYS A 20 26.311 24.366 19.045 1.00 0.00 O ATOM 299 CB LYS A 20 29.097 25.869 18.607 1.00 0.00 C ATOM 300 CG LYS A 20 29.434 24.419 18.214 1.00 0.00 C ATOM 301 CD LYS A 20 30.651 24.355 17.282 1.00 0.00 C ATOM 302 CE LYS A 20 30.370 24.969 15.908 1.00 0.00 C ATOM 303 NZ LYS A 20 31.578 24.930 15.054 1.00 0.00 N1+ ATOM 0 H LYS A 20 27.887 24.379 20.926 1.00 0.00 H new ATOM 0 HA LYS A 20 27.848 27.075 19.869 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.828 26.421 17.706 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.994 26.338 19.012 1.00 0.00 H new ATOM 0 HG2 LYS A 20 29.632 23.834 19.112 1.00 0.00 H new ATOM 0 HG3 LYS A 20 28.574 23.965 17.722 1.00 0.00 H new ATOM 0 HD2 LYS A 20 31.488 24.878 17.746 1.00 0.00 H new ATOM 0 HD3 LYS A 20 30.954 23.316 17.157 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.559 24.427 15.422 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.037 26.000 16.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.362 25.352 14.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.343 25.468 15.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.879 23.943 14.923 1.00 0.00 H new ATOM 317 N CYS A 21 25.801 26.492 18.550 1.00 0.00 N ATOM 318 CA CYS A 21 24.566 26.164 17.834 1.00 0.00 C ATOM 319 C CYS A 21 24.883 25.596 16.440 1.00 0.00 C ATOM 320 O CYS A 21 25.701 26.162 15.713 1.00 0.00 O ATOM 321 CB CYS A 21 23.667 27.405 17.748 1.00 0.00 C ATOM 322 SG CYS A 21 22.848 27.875 19.303 1.00 0.00 S ATOM 0 H CYS A 21 25.981 27.493 18.627 1.00 0.00 H new ATOM 0 HA CYS A 21 24.027 25.393 18.384 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.268 28.247 17.403 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.902 27.229 16.992 1.00 0.00 H new ATOM 327 N ILE A 22 24.223 24.502 16.051 1.00 0.00 N ATOM 328 CA ILE A 22 24.359 23.853 14.738 1.00 0.00 C ATOM 329 C ILE A 22 22.936 23.605 14.219 1.00 0.00 C ATOM 330 O ILE A 22 22.359 22.527 14.402 1.00 0.00 O ATOM 331 CB ILE A 22 25.241 22.580 14.818 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.635 22.900 15.415 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.388 21.954 13.415 1.00 0.00 C ATOM 334 CD1 ILE A 22 27.592 21.703 15.490 1.00 0.00 C ATOM 0 H ILE A 22 23.557 24.026 16.659 1.00 0.00 H new ATOM 0 HA ILE A 22 24.888 24.488 14.027 1.00 0.00 H new ATOM 0 HB ILE A 22 24.751 21.865 15.479 1.00 0.00 H new ATOM 0 HG12 ILE A 22 27.100 23.683 14.816 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.501 23.304 16.419 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.009 21.060 13.479 1.00 0.00 H new ATOM 0 HG22 ILE A 22 24.404 21.686 13.031 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.856 22.673 12.743 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.541 22.022 15.920 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.153 20.925 16.115 1.00 0.00 H new ATOM 0 HD13 ILE A 22 27.762 21.310 14.488 1.00 0.00 H new ATOM 346 N GLY A 23 22.351 24.636 13.604 1.00 0.00 N ATOM 347 CA GLY A 23 20.927 24.703 13.269 1.00 0.00 C ATOM 348 C GLY A 23 20.081 25.076 14.495 1.00 0.00 C ATOM 349 O GLY A 23 20.454 25.956 15.272 1.00 0.00 O ATOM 0 H GLY A 23 22.868 25.468 13.318 1.00 0.00 H new ATOM 0 HA2 GLY A 23 20.771 25.439 12.480 1.00 0.00 H new ATOM 0 HA3 GLY A 23 20.598 23.741 12.877 1.00 0.00 H new ATOM 353 N GLU A 24 18.933 24.423 14.681 1.00 0.00 N ATOM 354 CA GLU A 24 17.990 24.667 15.792 1.00 0.00 C ATOM 355 C GLU A 24 18.337 23.945 17.109 1.00 0.00 C ATOM 356 O GLU A 24 17.538 23.923 18.049 1.00 0.00 O ATOM 357 CB GLU A 24 16.574 24.304 15.339 1.00 0.00 C ATOM 358 CG GLU A 24 16.075 25.257 14.248 1.00 0.00 C ATOM 359 CD GLU A 24 14.554 25.226 14.116 1.00 0.00 C ATOM 360 OE1 GLU A 24 13.968 26.269 13.741 1.00 0.00 O ATOM 361 OE2 GLU A 24 13.898 24.193 14.415 1.00 0.00 O1- ATOM 0 H GLU A 24 18.617 23.687 14.049 1.00 0.00 H new ATOM 0 HA GLU A 24 18.066 25.728 16.028 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.561 23.281 14.964 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.897 24.339 16.193 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.399 26.272 14.477 1.00 0.00 H new ATOM 0 HG3 GLU A 24 16.528 24.986 13.294 1.00 0.00 H new ATOM 368 N GLU A 25 19.520 23.344 17.211 1.00 0.00 N ATOM 369 CA GLU A 25 19.999 22.657 18.411 1.00 0.00 C ATOM 370 C GLU A 25 21.503 22.893 18.589 1.00 0.00 C ATOM 371 O GLU A 25 22.224 23.184 17.632 1.00 0.00 O ATOM 372 CB GLU A 25 19.607 21.165 18.334 1.00 0.00 C ATOM 373 CG GLU A 25 19.919 20.322 19.579 1.00 0.00 C ATOM 374 CD GLU A 25 19.410 20.949 20.885 1.00 0.00 C ATOM 375 OE1 GLU A 25 18.196 20.881 21.199 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.235 21.497 21.651 1.00 0.00 O1- ATOM 0 H GLU A 25 20.190 23.320 16.442 1.00 0.00 H new ATOM 0 HA GLU A 25 19.525 23.063 19.304 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.537 21.101 18.135 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.118 20.719 17.480 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.473 19.335 19.461 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.997 20.178 19.650 1.00 0.00 H new ATOM 383 N CYS A 26 21.977 22.814 19.828 1.00 0.00 N ATOM 384 CA CYS A 26 23.360 23.078 20.191 1.00 0.00 C ATOM 385 C CYS A 26 24.146 21.785 20.424 1.00 0.00 C ATOM 386 O CYS A 26 23.619 20.818 20.986 1.00 0.00 O ATOM 387 CB CYS A 26 23.357 23.984 21.420 1.00 0.00 C ATOM 388 SG CYS A 26 24.982 24.598 21.901 1.00 0.00 S ATOM 0 H CYS A 26 21.394 22.558 20.625 1.00 0.00 H new ATOM 0 HA CYS A 26 23.871 23.580 19.369 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.704 24.835 21.227 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.927 23.436 22.258 1.00 0.00 H new ATOM 393 N LYS A 27 25.428 21.784 20.056 1.00 0.00 N ATOM 394 CA LYS A 27 26.382 20.712 20.351 1.00 0.00 C ATOM 395 C LYS A 27 27.515 21.252 21.220 1.00 0.00 C ATOM 396 O LYS A 27 28.101 22.294 20.923 1.00 0.00 O ATOM 397 CB LYS A 27 26.862 20.082 19.030 1.00 0.00 C ATOM 398 CG LYS A 27 27.885 18.944 19.155 1.00 0.00 C ATOM 399 CD LYS A 27 27.350 17.712 19.896 1.00 0.00 C ATOM 400 CE LYS A 27 26.256 16.961 19.120 1.00 0.00 C ATOM 401 NZ LYS A 27 25.783 15.761 19.852 1.00 0.00 N1+ ATOM 0 H LYS A 27 25.844 22.552 19.529 1.00 0.00 H new ATOM 0 HA LYS A 27 25.909 19.917 20.927 1.00 0.00 H new ATOM 0 HB2 LYS A 27 25.991 19.703 18.495 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.298 20.868 18.414 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.207 18.645 18.157 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.767 19.316 19.676 1.00 0.00 H new ATOM 0 HD2 LYS A 27 28.176 17.030 20.096 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.952 18.023 20.862 1.00 0.00 H new ATOM 0 HE2 LYS A 27 25.415 17.630 18.939 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.642 16.663 18.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.046 15.283 19.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 26.580 15.110 20.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.391 16.047 20.772 1.00 0.00 H new ATOM 415 N CYS A 28 27.817 20.545 22.303 1.00 0.00 N ATOM 416 CA CYS A 28 28.974 20.828 23.139 1.00 0.00 C ATOM 417 C CYS A 28 30.258 20.302 22.470 1.00 0.00 C ATOM 418 O CYS A 28 30.286 19.197 21.925 1.00 0.00 O ATOM 419 CB CYS A 28 28.737 20.292 24.551 1.00 0.00 C ATOM 420 SG CYS A 28 27.222 20.868 25.365 1.00 0.00 S ATOM 0 H CYS A 28 27.261 19.754 22.627 1.00 0.00 H new ATOM 0 HA CYS A 28 29.115 21.904 23.242 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.713 19.203 24.507 1.00 0.00 H new ATOM 0 HB3 CYS A 28 29.589 20.567 25.172 1.00 0.00 H new ATOM 425 N VAL A 29 31.326 21.100 22.499 1.00 0.00 N ATOM 426 CA VAL A 29 32.621 20.818 21.865 1.00 0.00 C ATOM 427 C VAL A 29 33.777 21.062 22.842 1.00 0.00 C ATOM 428 O VAL A 29 33.934 22.152 23.400 1.00 0.00 O ATOM 429 CB VAL A 29 32.798 21.595 20.546 1.00 0.00 C ATOM 430 CG1 VAL A 29 31.804 21.114 19.477 1.00 0.00 C ATOM 431 CG2 VAL A 29 32.616 23.118 20.663 1.00 0.00 C ATOM 0 H VAL A 29 31.315 21.997 22.984 1.00 0.00 H new ATOM 0 HA VAL A 29 32.637 19.760 21.602 1.00 0.00 H new ATOM 0 HB VAL A 29 33.832 21.392 20.268 1.00 0.00 H new ATOM 0 HG11 VAL A 29 31.954 21.682 18.559 1.00 0.00 H new ATOM 0 HG12 VAL A 29 31.967 20.054 19.279 1.00 0.00 H new ATOM 0 HG13 VAL A 29 30.785 21.264 19.834 1.00 0.00 H new ATOM 0 HG21 VAL A 29 32.759 23.578 19.685 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.611 23.338 21.023 1.00 0.00 H new ATOM 0 HG23 VAL A 29 33.348 23.519 21.363 1.00 0.00 H new ATOM 441 N TYR A 30 34.577 20.010 23.040 1.00 0.00 N ATOM 442 CA TYR A 30 35.628 19.839 24.057 1.00 0.00 C ATOM 443 C TYR A 30 36.559 21.038 24.264 1.00 0.00 C ATOM 444 O TYR A 30 37.110 21.586 23.282 1.00 0.00 O ATOM 445 CB TYR A 30 36.385 18.540 23.757 1.00 0.00 C ATOM 446 CG TYR A 30 35.523 17.292 23.832 1.00 0.00 C ATOM 447 CD1 TYR A 30 35.286 16.689 25.080 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.963 16.732 22.666 1.00 0.00 C ATOM 449 CE1 TYR A 30 34.473 15.545 25.167 1.00 0.00 C ATOM 450 CE2 TYR A 30 34.139 15.592 22.755 1.00 0.00 C ATOM 451 CZ TYR A 30 33.879 15.004 24.009 1.00 0.00 C ATOM 452 OH TYR A 30 33.064 13.922 24.127 1.00 0.00 O ATOM 453 OXT TYR A 30 36.799 21.410 25.434 1.00 0.00 O1- ATOM 0 H TYR A 30 34.503 19.185 22.445 1.00 0.00 H new ATOM 0 HA TYR A 30 35.129 19.773 25.024 1.00 0.00 H new ATOM 0 HB2 TYR A 30 36.822 18.608 22.761 1.00 0.00 H new ATOM 0 HB3 TYR A 30 37.211 18.442 24.462 1.00 0.00 H new ATOM 0 HD1 TYR A 30 35.729 17.105 25.973 1.00 0.00 H new ATOM 0 HD2 TYR A 30 35.166 17.177 21.703 1.00 0.00 H new ATOM 0 HE1 TYR A 30 34.303 15.079 26.126 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.706 15.168 21.861 1.00 0.00 H new ATOM 0 HH TYR A 30 32.730 13.666 23.242 1.00 0.00 H new TER 463 TYR A 30