USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 238 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+ 133:sc= 0.0559 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0173 X(o=-0.017,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.131 21.135 16.724 1.00 0.00 N ATOM 2 CA ALA A 1 12.067 21.873 17.589 1.00 0.00 C ATOM 3 C ALA A 1 12.960 22.774 16.740 1.00 0.00 C ATOM 4 O ALA A 1 13.308 22.399 15.624 1.00 0.00 O ATOM 5 CB ALA A 1 12.914 20.917 18.438 1.00 0.00 C ATOM 0 H1 ALA A 1 11.125 20.131 16.996 1.00 0.00 H new ATOM 0 H2 ALA A 1 10.174 21.528 16.832 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.431 21.224 15.732 1.00 0.00 H new ATOM 0 HA ALA A 1 11.486 22.492 18.273 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.594 21.493 19.065 1.00 0.00 H new ATOM 0 HB2 ALA A 1 12.260 20.315 19.069 1.00 0.00 H new ATOM 0 HB3 ALA A 1 13.490 20.263 17.784 1.00 0.00 H new ATOM 13 N PHE A 2 13.346 23.935 17.263 1.00 0.00 N ATOM 14 CA PHE A 2 14.166 24.941 16.591 1.00 0.00 C ATOM 15 C PHE A 2 15.259 25.462 17.528 1.00 0.00 C ATOM 16 O PHE A 2 15.013 25.682 18.713 1.00 0.00 O ATOM 17 CB PHE A 2 13.279 26.098 16.107 1.00 0.00 C ATOM 18 CG PHE A 2 12.183 25.686 15.149 1.00 0.00 C ATOM 19 CD1 PHE A 2 10.825 25.815 15.510 1.00 0.00 C ATOM 20 CD2 PHE A 2 12.509 25.143 13.894 1.00 0.00 C ATOM 21 CE1 PHE A 2 9.809 25.398 14.629 1.00 0.00 C ATOM 22 CE2 PHE A 2 11.495 24.715 13.011 1.00 0.00 C ATOM 23 CZ PHE A 2 10.146 24.852 13.372 1.00 0.00 C ATOM 0 H PHE A 2 13.084 24.213 18.209 1.00 0.00 H new ATOM 0 HA PHE A 2 14.649 24.480 15.730 1.00 0.00 H new ATOM 0 HB2 PHE A 2 12.826 26.579 16.974 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.908 26.844 15.621 1.00 0.00 H new ATOM 0 HD1 PHE A 2 10.563 26.237 16.469 1.00 0.00 H new ATOM 0 HD2 PHE A 2 13.545 25.053 13.603 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.772 25.496 14.915 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.757 24.282 12.057 1.00 0.00 H new ATOM 0 HZ PHE A 2 9.368 24.541 12.690 1.00 0.00 H new ATOM 33 N CYS A 3 16.474 25.633 17.020 1.00 0.00 N ATOM 34 CA CYS A 3 17.633 26.103 17.767 1.00 0.00 C ATOM 35 C CYS A 3 17.638 27.632 17.895 1.00 0.00 C ATOM 36 O CYS A 3 17.208 28.345 16.984 1.00 0.00 O ATOM 37 CB CYS A 3 18.885 25.623 17.024 1.00 0.00 C ATOM 38 SG CYS A 3 20.439 26.506 17.326 1.00 0.00 S ATOM 0 H CYS A 3 16.686 25.441 16.041 1.00 0.00 H new ATOM 0 HA CYS A 3 17.606 25.703 18.781 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.042 24.574 17.275 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.677 25.667 15.955 1.00 0.00 H new ATOM 43 N ASN A 4 18.230 28.156 18.975 1.00 0.00 N ATOM 44 CA ASN A 4 18.515 29.588 19.160 1.00 0.00 C ATOM 45 C ASN A 4 19.977 29.789 19.596 1.00 0.00 C ATOM 46 O ASN A 4 20.262 30.085 20.759 1.00 0.00 O ATOM 47 CB ASN A 4 17.527 30.204 20.169 1.00 0.00 C ATOM 48 CG ASN A 4 16.074 30.191 19.741 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.202 29.791 20.493 1.00 0.00 O ATOM 50 ND2 ASN A 4 15.744 30.644 18.556 1.00 0.00 N ATOM 0 H ASN A 4 18.532 27.585 19.764 1.00 0.00 H new ATOM 0 HA ASN A 4 18.380 30.105 18.210 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.615 29.667 21.113 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.823 31.235 20.360 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.765 30.660 18.270 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.466 30.981 17.920 1.00 0.00 H new ATOM 57 N LEU A 5 20.940 29.579 18.687 1.00 0.00 N ATOM 58 CA LEU A 5 22.358 29.554 19.009 1.00 0.00 C ATOM 59 C LEU A 5 22.863 30.868 19.617 1.00 0.00 C ATOM 60 O LEU A 5 23.621 30.870 20.584 1.00 0.00 O ATOM 61 CB LEU A 5 23.103 29.222 17.745 1.00 0.00 C ATOM 62 CG LEU A 5 24.557 28.908 18.037 1.00 0.00 C ATOM 63 CD1 LEU A 5 24.901 28.077 19.284 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.084 28.079 16.897 1.00 0.00 C ATOM 0 H LEU A 5 20.745 29.421 17.698 1.00 0.00 H new ATOM 0 HA LEU A 5 22.532 28.800 19.777 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.634 28.368 17.256 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.041 30.060 17.051 1.00 0.00 H new ATOM 0 HG LEU A 5 24.988 29.897 18.193 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.981 27.943 19.346 1.00 0.00 H new ATOM 0 HD12 LEU A 5 24.548 28.595 20.175 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.418 27.102 19.216 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.131 27.836 17.078 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.506 27.158 16.819 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.997 28.642 15.967 1.00 0.00 H new ATOM 76 N ARG A 6 22.347 31.989 19.109 1.00 0.00 N ATOM 77 CA ARG A 6 22.691 33.331 19.620 1.00 0.00 C ATOM 78 C ARG A 6 22.318 33.522 21.105 1.00 0.00 C ATOM 79 O ARG A 6 23.102 34.128 21.837 1.00 0.00 O ATOM 80 CB ARG A 6 22.077 34.393 18.698 1.00 0.00 C ATOM 81 CG ARG A 6 22.711 35.772 18.919 1.00 0.00 C ATOM 82 CD ARG A 6 22.242 36.798 17.886 1.00 0.00 C ATOM 83 NE ARG A 6 20.852 37.217 18.114 1.00 0.00 N ATOM 84 CZ ARG A 6 20.122 37.964 17.309 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.554 38.448 16.182 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 18.907 38.253 17.647 1.00 0.00 N ATOM 0 H ARG A 6 21.682 32.000 18.336 1.00 0.00 H new ATOM 0 HA ARG A 6 23.775 33.446 19.601 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.211 34.094 17.659 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.003 34.453 18.877 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.463 36.127 19.919 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.796 35.682 18.872 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.894 37.671 17.921 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.333 36.373 16.886 1.00 0.00 H new ATOM 0 HE ARG A 6 20.410 36.900 18.977 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.508 38.256 15.877 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.939 39.020 15.603 1.00 0.00 H new ATOM 0 HH21 ARG A 6 18.526 37.904 18.526 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.331 38.830 17.034 1.00 0.00 H new ATOM 100 N ARG A 7 21.196 32.947 21.569 1.00 0.00 N ATOM 101 CA ARG A 7 20.830 32.844 22.997 1.00 0.00 C ATOM 102 C ARG A 7 21.698 31.804 23.711 1.00 0.00 C ATOM 103 O ARG A 7 22.213 32.056 24.799 1.00 0.00 O ATOM 104 CB ARG A 7 19.326 32.500 23.126 1.00 0.00 C ATOM 105 CG ARG A 7 18.867 32.347 24.591 1.00 0.00 C ATOM 106 CD ARG A 7 17.354 32.126 24.711 1.00 0.00 C ATOM 107 NE ARG A 7 16.925 30.753 24.370 1.00 0.00 N ATOM 108 CZ ARG A 7 15.730 30.406 23.914 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.873 31.267 23.439 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 15.347 29.166 23.951 1.00 0.00 N ATOM 0 H ARG A 7 20.501 32.531 20.950 1.00 0.00 H new ATOM 0 HA ARG A 7 21.011 33.805 23.479 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.737 33.282 22.646 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.123 31.574 22.589 1.00 0.00 H new ATOM 0 HG2 ARG A 7 19.391 31.507 25.047 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.146 33.239 25.151 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.043 32.352 25.731 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.840 32.831 24.057 1.00 0.00 H new ATOM 0 HE ARG A 7 17.609 30.007 24.497 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.111 32.258 23.407 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.965 30.949 23.100 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.967 28.452 24.333 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.426 28.906 23.598 1.00 0.00 H new ATOM 124 N CYS A 8 21.857 30.636 23.094 1.00 0.00 N ATOM 125 CA CYS A 8 22.590 29.488 23.623 1.00 0.00 C ATOM 126 C CYS A 8 24.043 29.830 24.019 1.00 0.00 C ATOM 127 O CYS A 8 24.486 29.508 25.124 1.00 0.00 O ATOM 128 CB CYS A 8 22.536 28.394 22.554 1.00 0.00 C ATOM 129 SG CYS A 8 23.357 26.851 23.005 1.00 0.00 S ATOM 0 H CYS A 8 21.461 30.456 22.171 1.00 0.00 H new ATOM 0 HA CYS A 8 22.125 29.151 24.549 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.492 28.180 22.326 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.990 28.777 21.640 1.00 0.00 H new ATOM 134 N GLU A 9 24.769 30.552 23.155 1.00 0.00 N ATOM 135 CA GLU A 9 26.143 31.006 23.401 1.00 0.00 C ATOM 136 C GLU A 9 26.265 31.899 24.646 1.00 0.00 C ATOM 137 O GLU A 9 27.202 31.724 25.429 1.00 0.00 O ATOM 138 CB GLU A 9 26.687 31.734 22.158 1.00 0.00 C ATOM 139 CG GLU A 9 27.111 30.782 21.030 1.00 0.00 C ATOM 140 CD GLU A 9 27.829 31.535 19.901 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.007 31.202 19.629 1.00 0.00 O ATOM 142 OE2 GLU A 9 27.223 32.413 19.234 1.00 0.00 O1- ATOM 0 H GLU A 9 24.409 30.843 22.246 1.00 0.00 H new ATOM 0 HA GLU A 9 26.744 30.118 23.598 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.923 32.414 21.781 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.542 32.344 22.449 1.00 0.00 H new ATOM 0 HG2 GLU A 9 27.769 30.011 21.431 1.00 0.00 H new ATOM 0 HG3 GLU A 9 26.233 30.275 20.630 1.00 0.00 H new ATOM 149 N LEU A 10 25.306 32.810 24.868 1.00 0.00 N ATOM 150 CA LEU A 10 25.248 33.662 26.065 1.00 0.00 C ATOM 151 C LEU A 10 24.885 32.864 27.325 1.00 0.00 C ATOM 152 O LEU A 10 25.410 33.145 28.405 1.00 0.00 O ATOM 153 CB LEU A 10 24.221 34.793 25.865 1.00 0.00 C ATOM 154 CG LEU A 10 24.502 35.747 24.693 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.314 36.696 24.511 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.758 36.589 24.913 1.00 0.00 C ATOM 0 H LEU A 10 24.541 32.978 24.215 1.00 0.00 H new ATOM 0 HA LEU A 10 26.243 34.083 26.207 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.238 34.345 25.718 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.170 35.379 26.783 1.00 0.00 H new ATOM 0 HG LEU A 10 24.655 35.129 23.808 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.513 37.373 23.680 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.415 36.117 24.300 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.168 37.275 25.423 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.911 37.245 24.056 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.640 37.190 25.814 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.621 35.933 25.026 1.00 0.00 H new ATOM 168 N SER A 11 24.005 31.867 27.203 1.00 0.00 N ATOM 169 CA SER A 11 23.552 31.043 28.332 1.00 0.00 C ATOM 170 C SER A 11 24.702 30.250 28.965 1.00 0.00 C ATOM 171 O SER A 11 24.910 30.319 30.180 1.00 0.00 O ATOM 172 CB SER A 11 22.424 30.111 27.873 1.00 0.00 C ATOM 173 OG SER A 11 21.780 29.534 28.991 1.00 0.00 O ATOM 0 H SER A 11 23.582 31.605 26.312 1.00 0.00 H new ATOM 0 HA SER A 11 23.171 31.709 29.106 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.702 30.669 27.277 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.828 29.327 27.233 1.00 0.00 H new ATOM 0 HG SER A 11 21.061 28.943 28.685 1.00 0.00 H new ATOM 179 N CYS A 12 25.528 29.593 28.142 1.00 0.00 N ATOM 180 CA CYS A 12 26.684 28.822 28.614 1.00 0.00 C ATOM 181 C CYS A 12 27.870 29.688 29.075 1.00 0.00 C ATOM 182 O CYS A 12 28.647 29.245 29.926 1.00 0.00 O ATOM 183 CB CYS A 12 27.122 27.865 27.509 1.00 0.00 C ATOM 184 SG CYS A 12 25.836 26.688 27.017 1.00 0.00 S ATOM 0 H CYS A 12 25.413 29.581 27.129 1.00 0.00 H new ATOM 0 HA CYS A 12 26.363 28.275 29.500 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.425 28.445 26.637 1.00 0.00 H new ATOM 0 HB3 CYS A 12 27.999 27.312 27.845 1.00 0.00 H new ATOM 189 N ARG A 13 27.986 30.937 28.592 1.00 0.00 N ATOM 190 CA ARG A 13 29.031 31.892 29.010 1.00 0.00 C ATOM 191 C ARG A 13 29.041 32.126 30.523 1.00 0.00 C ATOM 192 O ARG A 13 30.105 32.280 31.117 1.00 0.00 O ATOM 193 CB ARG A 13 28.839 33.209 28.232 1.00 0.00 C ATOM 194 CG ARG A 13 30.011 34.196 28.381 1.00 0.00 C ATOM 195 CD ARG A 13 29.723 35.527 27.674 1.00 0.00 C ATOM 196 NE ARG A 13 28.605 36.250 28.309 1.00 0.00 N ATOM 197 CZ ARG A 13 27.998 37.329 27.860 1.00 0.00 C ATOM 198 NH1 ARG A 13 28.348 37.972 26.787 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 26.979 37.793 28.511 1.00 0.00 N ATOM 0 H ARG A 13 27.350 31.318 27.892 1.00 0.00 H new ATOM 0 HA ARG A 13 30.006 31.467 28.773 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.702 32.979 27.175 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.924 33.692 28.574 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.201 34.379 29.439 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.916 33.752 27.967 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.617 36.150 27.693 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.487 35.339 26.626 1.00 0.00 H new ATOM 0 HE ARG A 13 28.265 35.873 29.193 1.00 0.00 H new ATOM 0 HH11 ARG A 13 29.140 37.647 26.233 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.831 38.802 26.498 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.658 37.324 29.358 1.00 0.00 H new ATOM 0 HH22 ARG A 13 26.497 38.628 28.177 1.00 0.00 H new ATOM 213 N SER A 14 27.878 32.085 31.173 1.00 0.00 N ATOM 214 CA SER A 14 27.747 32.182 32.635 1.00 0.00 C ATOM 215 C SER A 14 28.357 30.987 33.389 1.00 0.00 C ATOM 216 O SER A 14 28.817 31.135 34.523 1.00 0.00 O ATOM 217 CB SER A 14 26.261 32.277 32.974 1.00 0.00 C ATOM 218 OG SER A 14 25.699 33.453 32.407 1.00 0.00 O ATOM 0 H SER A 14 26.983 31.982 30.695 1.00 0.00 H new ATOM 0 HA SER A 14 28.299 33.066 32.954 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.738 31.398 32.597 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.128 32.287 34.056 1.00 0.00 H new ATOM 0 HG SER A 14 24.746 33.501 32.630 1.00 0.00 H new ATOM 224 N LEU A 15 28.396 29.800 32.773 1.00 0.00 N ATOM 225 CA LEU A 15 28.959 28.569 33.351 1.00 0.00 C ATOM 226 C LEU A 15 30.473 28.408 33.118 1.00 0.00 C ATOM 227 O LEU A 15 31.100 27.555 33.754 1.00 0.00 O ATOM 228 CB LEU A 15 28.203 27.357 32.769 1.00 0.00 C ATOM 229 CG LEU A 15 26.679 27.370 32.981 1.00 0.00 C ATOM 230 CD1 LEU A 15 26.075 26.095 32.397 1.00 0.00 C ATOM 231 CD2 LEU A 15 26.322 27.453 34.464 1.00 0.00 C ATOM 0 H LEU A 15 28.027 29.663 31.832 1.00 0.00 H new ATOM 0 HA LEU A 15 28.830 28.632 34.431 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.404 27.304 31.699 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.608 26.449 33.215 1.00 0.00 H new ATOM 0 HG LEU A 15 26.276 28.250 32.479 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.995 26.102 32.546 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.294 26.044 31.330 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.504 25.227 32.897 1.00 0.00 H new ATOM 0 HD21 LEU A 15 25.238 27.460 34.577 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.736 26.591 34.987 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.737 28.368 34.888 1.00 0.00 H new ATOM 243 N GLY A 16 31.049 29.205 32.212 1.00 0.00 N ATOM 244 CA GLY A 16 32.433 29.081 31.743 1.00 0.00 C ATOM 245 C GLY A 16 32.560 28.170 30.517 1.00 0.00 C ATOM 246 O GLY A 16 33.641 27.643 30.239 1.00 0.00 O ATOM 0 H GLY A 16 30.550 29.978 31.771 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.820 30.070 31.498 1.00 0.00 H new ATOM 0 HA3 GLY A 16 33.052 28.688 32.549 1.00 0.00 H new ATOM 250 N LEU A 17 31.449 27.948 29.802 1.00 0.00 N ATOM 251 CA LEU A 17 31.329 27.008 28.686 1.00 0.00 C ATOM 252 C LEU A 17 30.945 27.724 27.379 1.00 0.00 C ATOM 253 O LEU A 17 30.551 28.893 27.388 1.00 0.00 O ATOM 254 CB LEU A 17 30.310 25.902 29.036 1.00 0.00 C ATOM 255 CG LEU A 17 30.467 25.212 30.396 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.373 24.171 30.619 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.814 24.508 30.558 1.00 0.00 C ATOM 0 H LEU A 17 30.576 28.439 29.995 1.00 0.00 H new ATOM 0 HA LEU A 17 32.303 26.548 28.522 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.311 26.336 28.990 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.361 25.137 28.261 1.00 0.00 H new ATOM 0 HG LEU A 17 30.395 26.014 31.131 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.512 23.700 31.592 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.397 24.656 30.587 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.427 23.413 29.838 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.864 24.039 31.541 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.921 23.746 29.786 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.619 25.237 30.462 1.00 0.00 H new ATOM 269 N LEU A 18 31.019 27.010 26.257 1.00 0.00 N ATOM 270 CA LEU A 18 30.515 27.472 24.957 1.00 0.00 C ATOM 271 C LEU A 18 29.119 26.905 24.699 1.00 0.00 C ATOM 272 O LEU A 18 28.864 25.753 25.042 1.00 0.00 O ATOM 273 CB LEU A 18 31.457 27.037 23.825 1.00 0.00 C ATOM 274 CG LEU A 18 32.930 27.451 23.994 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.735 26.927 22.808 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.103 28.970 24.073 1.00 0.00 C ATOM 0 H LEU A 18 31.436 26.080 26.221 1.00 0.00 H new ATOM 0 HA LEU A 18 30.466 28.561 24.980 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.411 25.952 23.734 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.086 27.452 22.888 1.00 0.00 H new ATOM 0 HG LEU A 18 33.285 27.024 24.932 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.780 27.217 22.921 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.662 25.840 22.770 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.339 27.350 21.884 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.160 29.210 24.192 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.728 29.427 23.157 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.545 29.356 24.926 1.00 0.00 H new ATOM 288 N GLY A 19 28.227 27.679 24.077 1.00 0.00 N ATOM 289 CA GLY A 19 26.898 27.198 23.672 1.00 0.00 C ATOM 290 C GLY A 19 26.865 26.685 22.233 1.00 0.00 C ATOM 291 O GLY A 19 27.355 27.370 21.336 1.00 0.00 O ATOM 0 H GLY A 19 28.402 28.655 23.839 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.586 26.399 24.345 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.176 28.007 23.781 1.00 0.00 H new ATOM 295 N LYS A 20 26.281 25.499 22.020 1.00 0.00 N ATOM 296 CA LYS A 20 26.121 24.774 20.753 1.00 0.00 C ATOM 297 C LYS A 20 24.735 24.133 20.638 1.00 0.00 C ATOM 298 O LYS A 20 24.208 23.618 21.620 1.00 0.00 O ATOM 299 CB LYS A 20 27.208 23.681 20.680 1.00 0.00 C ATOM 300 CG LYS A 20 28.643 24.233 20.619 1.00 0.00 C ATOM 301 CD LYS A 20 28.819 25.063 19.356 1.00 0.00 C ATOM 302 CE LYS A 20 30.269 25.490 19.125 1.00 0.00 C ATOM 303 NZ LYS A 20 30.321 26.517 18.063 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.873 24.978 22.796 1.00 0.00 H new ATOM 0 HA LYS A 20 26.223 25.479 19.928 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.116 23.032 21.550 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.029 23.063 19.800 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.846 24.844 21.499 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.360 23.412 20.629 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.473 24.487 18.497 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.189 25.950 19.419 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.694 25.885 20.048 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.872 24.627 18.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.308 26.806 17.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.932 26.125 17.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.760 27.344 18.352 1.00 0.00 H new ATOM 317 N CYS A 21 24.149 24.128 19.441 1.00 0.00 N ATOM 318 CA CYS A 21 22.914 23.387 19.161 1.00 0.00 C ATOM 319 C CYS A 21 23.189 21.994 18.575 1.00 0.00 C ATOM 320 O CYS A 21 23.919 21.863 17.592 1.00 0.00 O ATOM 321 CB CYS A 21 22.021 24.193 18.222 1.00 0.00 C ATOM 322 SG CYS A 21 21.250 25.646 18.968 1.00 0.00 S ATOM 0 H CYS A 21 24.515 24.637 18.636 1.00 0.00 H new ATOM 0 HA CYS A 21 22.401 23.238 20.111 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.614 24.514 17.366 1.00 0.00 H new ATOM 0 HB3 CYS A 21 21.237 23.539 17.840 1.00 0.00 H new ATOM 327 N ILE A 22 22.558 20.964 19.147 1.00 0.00 N ATOM 328 CA ILE A 22 22.626 19.552 18.725 1.00 0.00 C ATOM 329 C ILE A 22 21.220 18.942 18.856 1.00 0.00 C ATOM 330 O ILE A 22 20.522 19.204 19.838 1.00 0.00 O ATOM 331 CB ILE A 22 23.718 18.790 19.523 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.119 19.372 19.192 1.00 0.00 C ATOM 333 CG2 ILE A 22 23.671 17.280 19.225 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.331 18.666 19.816 1.00 0.00 C ATOM 0 H ILE A 22 21.954 21.094 19.959 1.00 0.00 H new ATOM 0 HA ILE A 22 22.929 19.470 17.681 1.00 0.00 H new ATOM 0 HB ILE A 22 23.523 18.923 20.587 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.242 19.364 18.109 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.136 20.415 19.507 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.447 16.772 19.798 1.00 0.00 H new ATOM 0 HG22 ILE A 22 22.695 16.884 19.505 1.00 0.00 H new ATOM 0 HG23 ILE A 22 23.838 17.114 18.161 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.246 19.171 19.506 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.250 18.697 20.903 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.359 17.628 19.483 1.00 0.00 H new ATOM 346 N GLY A 23 20.752 18.188 17.855 1.00 0.00 N ATOM 347 CA GLY A 23 19.353 17.732 17.780 1.00 0.00 C ATOM 348 C GLY A 23 18.312 18.867 17.675 1.00 0.00 C ATOM 349 O GLY A 23 17.157 18.687 18.062 1.00 0.00 O ATOM 0 H GLY A 23 21.329 17.875 17.074 1.00 0.00 H new ATOM 0 HA2 GLY A 23 19.244 17.076 16.916 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.132 17.134 18.664 1.00 0.00 H new ATOM 353 N GLU A 24 18.709 20.043 17.176 1.00 0.00 N ATOM 354 CA GLU A 24 17.909 21.281 17.119 1.00 0.00 C ATOM 355 C GLU A 24 17.604 21.927 18.492 1.00 0.00 C ATOM 356 O GLU A 24 16.674 22.723 18.604 1.00 0.00 O ATOM 357 CB GLU A 24 16.672 21.138 16.194 1.00 0.00 C ATOM 358 CG GLU A 24 17.025 20.588 14.799 1.00 0.00 C ATOM 359 CD GLU A 24 15.804 20.447 13.883 1.00 0.00 C ATOM 360 OE1 GLU A 24 15.792 21.099 12.808 1.00 0.00 O ATOM 361 OE2 GLU A 24 14.922 19.598 14.170 1.00 0.00 O1- ATOM 0 H GLU A 24 19.641 20.168 16.781 1.00 0.00 H new ATOM 0 HA GLU A 24 18.558 22.019 16.646 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.946 20.476 16.667 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.192 22.111 16.085 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.752 21.249 14.327 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.504 19.615 14.909 1.00 0.00 H new ATOM 368 N GLU A 25 18.398 21.647 19.537 1.00 0.00 N ATOM 369 CA GLU A 25 18.327 22.304 20.854 1.00 0.00 C ATOM 370 C GLU A 25 19.724 22.568 21.445 1.00 0.00 C ATOM 371 O GLU A 25 20.687 21.856 21.159 1.00 0.00 O ATOM 372 CB GLU A 25 17.448 21.453 21.785 1.00 0.00 C ATOM 373 CG GLU A 25 17.304 21.923 23.241 1.00 0.00 C ATOM 374 CD GLU A 25 16.624 23.292 23.418 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.237 24.340 23.094 1.00 0.00 O ATOM 376 OE2 GLU A 25 15.473 23.321 23.922 1.00 0.00 O1- ATOM 0 H GLU A 25 19.129 20.937 19.489 1.00 0.00 H new ATOM 0 HA GLU A 25 17.871 23.288 20.740 1.00 0.00 H new ATOM 0 HB2 GLU A 25 16.451 21.396 21.349 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.850 20.440 21.796 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.733 21.176 23.793 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.295 21.965 23.693 1.00 0.00 H new ATOM 383 N CYS A 26 19.833 23.592 22.285 1.00 0.00 N ATOM 384 CA CYS A 26 21.063 24.051 22.916 1.00 0.00 C ATOM 385 C CYS A 26 21.592 23.141 24.039 1.00 0.00 C ATOM 386 O CYS A 26 20.826 22.674 24.889 1.00 0.00 O ATOM 387 CB CYS A 26 20.777 25.434 23.498 1.00 0.00 C ATOM 388 SG CYS A 26 22.129 26.167 24.452 1.00 0.00 S ATOM 0 H CYS A 26 19.025 24.152 22.557 1.00 0.00 H new ATOM 0 HA CYS A 26 21.840 24.052 22.151 1.00 0.00 H new ATOM 0 HB2 CYS A 26 20.524 26.109 22.680 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.898 25.366 24.139 1.00 0.00 H new ATOM 393 N LYS A 27 22.920 23.015 24.109 1.00 0.00 N ATOM 394 CA LYS A 27 23.709 22.455 25.206 1.00 0.00 C ATOM 395 C LYS A 27 25.078 23.139 25.280 1.00 0.00 C ATOM 396 O LYS A 27 25.525 23.781 24.326 1.00 0.00 O ATOM 397 CB LYS A 27 23.841 20.935 25.072 1.00 0.00 C ATOM 398 CG LYS A 27 24.570 20.450 23.804 1.00 0.00 C ATOM 399 CD LYS A 27 24.557 18.918 23.701 1.00 0.00 C ATOM 400 CE LYS A 27 25.359 18.246 24.823 1.00 0.00 C ATOM 401 NZ LYS A 27 25.230 16.776 24.751 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.515 23.326 23.341 1.00 0.00 H new ATOM 0 HA LYS A 27 23.186 22.649 26.143 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.371 20.554 25.945 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.843 20.497 25.088 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.094 20.879 22.922 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.600 20.807 23.816 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.527 18.564 23.733 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.967 18.619 22.736 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.409 18.528 24.745 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.005 18.600 25.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.780 16.341 25.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.229 16.510 24.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.590 16.440 23.835 1.00 0.00 H new ATOM 415 N CYS A 28 25.747 23.015 26.423 1.00 0.00 N ATOM 416 CA CYS A 28 27.085 23.577 26.617 1.00 0.00 C ATOM 417 C CYS A 28 28.199 22.556 26.333 1.00 0.00 C ATOM 418 O CYS A 28 28.006 21.350 26.519 1.00 0.00 O ATOM 419 CB CYS A 28 27.195 24.171 28.023 1.00 0.00 C ATOM 420 SG CYS A 28 25.846 25.289 28.496 1.00 0.00 S ATOM 0 H CYS A 28 25.381 22.525 27.239 1.00 0.00 H new ATOM 0 HA CYS A 28 27.227 24.376 25.889 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.238 23.354 28.743 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.138 24.712 28.099 1.00 0.00 H new ATOM 425 N VAL A 29 29.366 23.048 25.905 1.00 0.00 N ATOM 426 CA VAL A 29 30.591 22.267 25.644 1.00 0.00 C ATOM 427 C VAL A 29 31.826 22.977 26.213 1.00 0.00 C ATOM 428 O VAL A 29 31.831 24.202 26.350 1.00 0.00 O ATOM 429 CB VAL A 29 30.762 21.956 24.141 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.565 21.184 23.567 1.00 0.00 C ATOM 431 CG2 VAL A 29 30.993 23.202 23.279 1.00 0.00 C ATOM 0 H VAL A 29 29.494 24.043 25.722 1.00 0.00 H new ATOM 0 HA VAL A 29 30.487 21.312 26.158 1.00 0.00 H new ATOM 0 HB VAL A 29 31.658 21.336 24.096 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.732 20.989 22.508 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.454 20.238 24.097 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.658 21.776 23.688 1.00 0.00 H new ATOM 0 HG21 VAL A 29 31.104 22.907 22.236 1.00 0.00 H new ATOM 0 HG22 VAL A 29 30.141 23.875 23.377 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.898 23.711 23.611 1.00 0.00 H new ATOM 441 N TYR A 30 32.879 22.222 26.544 1.00 0.00 N ATOM 442 CA TYR A 30 34.051 22.768 27.241 1.00 0.00 C ATOM 443 C TYR A 30 34.983 23.631 26.379 1.00 0.00 C ATOM 444 O TYR A 30 35.564 24.577 26.918 1.00 0.00 O ATOM 445 CB TYR A 30 34.841 21.634 27.905 1.00 0.00 C ATOM 446 CG TYR A 30 34.161 21.037 29.124 1.00 0.00 C ATOM 447 CD1 TYR A 30 33.621 19.738 29.080 1.00 0.00 C ATOM 448 CD2 TYR A 30 34.116 21.770 30.326 1.00 0.00 C ATOM 449 CE1 TYR A 30 33.070 19.160 30.241 1.00 0.00 C ATOM 450 CE2 TYR A 30 33.561 21.200 31.488 1.00 0.00 C ATOM 451 CZ TYR A 30 33.061 19.883 31.453 1.00 0.00 C ATOM 452 OH TYR A 30 32.612 19.294 32.591 1.00 0.00 O ATOM 0 H TYR A 30 32.944 21.225 26.339 1.00 0.00 H new ATOM 0 HA TYR A 30 33.648 23.450 27.990 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.008 20.845 27.172 1.00 0.00 H new ATOM 0 HB3 TYR A 30 35.821 22.011 28.197 1.00 0.00 H new ATOM 0 HD1 TYR A 30 33.629 19.183 28.154 1.00 0.00 H new ATOM 0 HD2 TYR A 30 34.510 22.775 30.357 1.00 0.00 H new ATOM 0 HE1 TYR A 30 32.655 18.164 30.203 1.00 0.00 H new ATOM 0 HE2 TYR A 30 33.519 21.771 32.404 1.00 0.00 H new ATOM 0 HH TYR A 30 32.674 19.929 33.335 1.00 0.00 H new ATOM 462 N ASN A 31 35.158 23.320 25.086 1.00 0.00 N ATOM 463 CA ASN A 31 35.959 24.090 24.115 1.00 0.00 C ATOM 464 C ASN A 31 35.667 23.678 22.666 1.00 0.00 C ATOM 465 O ASN A 31 35.257 22.525 22.421 1.00 0.00 O ATOM 466 CB ASN A 31 37.467 23.978 24.431 1.00 0.00 C ATOM 467 CG ASN A 31 38.031 22.566 24.445 1.00 0.00 C ATOM 468 OD1 ASN A 31 37.954 21.841 25.431 1.00 0.00 O ATOM 469 ND2 ASN A 31 38.654 22.127 23.376 1.00 0.00 N ATOM 470 OXT ASN A 31 35.939 24.483 21.746 1.00 0.00 O1- ATOM 0 H ASN A 31 34.730 22.493 24.669 1.00 0.00 H new ATOM 0 HA ASN A 31 35.665 25.135 24.214 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.019 24.563 23.695 1.00 0.00 H new ATOM 0 HB3 ASN A 31 37.651 24.433 25.404 1.00 0.00 H new ATOM 0 HD21 ASN A 31 39.066 21.194 23.373 1.00 0.00 H new ATOM 0 HD22 ASN A 31 38.726 22.719 22.548 1.00 0.00 H new TER 477 ASN A 31