USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 204 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0797 X(o=-0.08,f=-0.33) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.343 K(o=-0.34,f=-1.5!) USER MOD Single : A 21 ASN : amide:sc= -0.0558 X(o=-0.056,f=-0.048) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.133 X(o=-0.13,f=-0.049) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.773 -0.455 -2.912 1.00 0.00 N1+ ATOM 2 CA GLY A 1 2.877 0.244 -2.261 1.00 0.00 C ATOM 3 C GLY A 1 2.842 1.735 -2.609 1.00 0.00 C ATOM 4 O GLY A 1 1.993 2.462 -2.121 1.00 0.00 O ATOM 0 H1 GLY A 1 1.809 -1.465 -2.667 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.870 -0.053 -2.590 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.853 -0.346 -3.943 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.812 0.114 -1.181 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.827 -0.188 -2.577 1.00 0.00 H new ATOM 10 N LEU A 2 3.761 2.154 -3.492 1.00 0.00 N ATOM 11 CA LEU A 2 4.033 3.585 -3.703 1.00 0.00 C ATOM 12 C LEU A 2 2.741 4.426 -3.930 1.00 0.00 C ATOM 13 O LEU A 2 2.386 5.329 -3.186 1.00 0.00 O ATOM 14 CB LEU A 2 5.026 3.726 -4.877 1.00 0.00 C ATOM 15 CG LEU A 2 6.315 2.883 -4.725 1.00 0.00 C ATOM 16 CD1 LEU A 2 7.177 2.973 -5.992 1.00 0.00 C ATOM 17 CD2 LEU A 2 7.127 3.293 -3.490 1.00 0.00 C ATOM 0 H LEU A 2 4.325 1.528 -4.068 1.00 0.00 H new ATOM 0 HA LEU A 2 4.475 3.992 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.523 3.437 -5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.302 4.775 -4.980 1.00 0.00 H new ATOM 0 HG LEU A 2 6.008 1.847 -4.584 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.078 2.373 -5.863 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.611 2.598 -6.845 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.456 4.012 -6.170 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.023 2.676 -3.422 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.414 4.341 -3.575 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.522 3.154 -2.594 1.00 0.00 H new ATOM 29 N ASN A 3 2.037 4.004 -4.993 1.00 0.00 N ATOM 30 CA ASN A 3 0.783 4.646 -5.390 1.00 0.00 C ATOM 31 C ASN A 3 -0.292 4.643 -4.293 1.00 0.00 C ATOM 32 O ASN A 3 -1.220 5.428 -4.320 1.00 0.00 O ATOM 33 CB ASN A 3 0.233 3.952 -6.656 1.00 0.00 C ATOM 34 CG ASN A 3 0.805 4.678 -7.872 1.00 0.00 C ATOM 35 OD1 ASN A 3 0.667 5.891 -7.950 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.495 3.910 -8.725 1.00 0.00 N ATOM 0 H ASN A 3 2.317 3.224 -5.588 1.00 0.00 H new ATOM 0 HA ASN A 3 1.017 5.692 -5.585 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.519 2.900 -6.670 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.856 3.987 -6.668 1.00 0.00 H new ATOM 0 HD21 ASN A 3 1.964 4.332 -9.526 1.00 0.00 H new ATOM 0 HD22 ASN A 3 1.552 2.903 -8.573 1.00 0.00 H new ATOM 43 N ALA A 4 -0.162 3.698 -3.348 1.00 0.00 N ATOM 44 CA ALA A 4 -1.113 3.630 -2.249 1.00 0.00 C ATOM 45 C ALA A 4 -0.895 4.844 -1.339 1.00 0.00 C ATOM 46 O ALA A 4 -1.780 5.657 -1.123 1.00 0.00 O ATOM 47 CB ALA A 4 -0.958 2.313 -1.466 1.00 0.00 C ATOM 0 H ALA A 4 0.574 2.992 -3.329 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.129 3.649 -2.642 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.680 2.288 -0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.135 1.470 -2.134 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.051 2.248 -1.059 1.00 0.00 H new ATOM 53 N LEU A 5 0.366 4.892 -0.851 1.00 0.00 N ATOM 54 CA LEU A 5 0.733 5.944 0.085 1.00 0.00 C ATOM 55 C LEU A 5 0.479 7.291 -0.569 1.00 0.00 C ATOM 56 O LEU A 5 -0.122 8.166 0.024 1.00 0.00 O ATOM 57 CB LEU A 5 2.190 5.820 0.570 1.00 0.00 C ATOM 58 CG LEU A 5 2.519 6.741 1.771 1.00 0.00 C ATOM 59 CD1 LEU A 5 3.611 6.121 2.647 1.00 0.00 C ATOM 60 CD2 LEU A 5 2.947 8.160 1.360 1.00 0.00 C ATOM 0 H LEU A 5 1.111 4.236 -1.086 1.00 0.00 H new ATOM 0 HA LEU A 5 0.114 5.846 0.977 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.385 4.785 0.851 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.861 6.058 -0.255 1.00 0.00 H new ATOM 0 HG LEU A 5 1.589 6.833 2.332 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.826 6.785 3.484 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.270 5.158 3.026 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.515 5.979 2.055 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.161 8.748 2.252 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.841 8.105 0.738 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.143 8.634 0.798 1.00 0.00 H new ATOM 72 N LYS A 6 0.918 7.411 -1.833 1.00 0.00 N ATOM 73 CA LYS A 6 0.606 8.650 -2.532 1.00 0.00 C ATOM 74 C LYS A 6 -0.922 8.924 -2.554 1.00 0.00 C ATOM 75 O LYS A 6 -1.339 9.910 -1.996 1.00 0.00 O ATOM 76 CB LYS A 6 1.304 8.693 -3.899 1.00 0.00 C ATOM 77 CG LYS A 6 2.843 8.710 -3.785 1.00 0.00 C ATOM 78 CD LYS A 6 3.398 9.856 -2.904 1.00 0.00 C ATOM 79 CE LYS A 6 4.841 10.277 -3.261 1.00 0.00 C ATOM 80 NZ LYS A 6 5.479 11.184 -2.290 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.452 6.716 -2.355 1.00 0.00 H new ATOM 0 HA LYS A 6 1.018 9.494 -1.978 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.997 7.827 -4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.975 9.579 -4.442 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.177 7.757 -3.375 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.270 8.795 -4.784 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.743 10.723 -2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.368 9.545 -1.860 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.453 9.380 -3.356 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.832 10.761 -4.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.442 11.413 -2.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.922 12.059 -2.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.524 10.721 -1.360 1.00 0.00 H new ATOM 94 N LYS A 7 -1.713 8.005 -3.145 1.00 0.00 N ATOM 95 CA LYS A 7 -3.176 8.108 -3.265 1.00 0.00 C ATOM 96 C LYS A 7 -3.847 8.705 -2.011 1.00 0.00 C ATOM 97 O LYS A 7 -4.454 9.746 -2.070 1.00 0.00 O ATOM 98 CB LYS A 7 -3.744 6.710 -3.621 1.00 0.00 C ATOM 99 CG LYS A 7 -5.281 6.586 -3.694 1.00 0.00 C ATOM 100 CD LYS A 7 -5.795 5.231 -4.244 1.00 0.00 C ATOM 101 CE LYS A 7 -5.673 4.029 -3.277 1.00 0.00 C ATOM 102 NZ LYS A 7 -6.164 2.716 -3.784 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.340 7.152 -3.561 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.408 8.811 -4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.332 6.410 -4.585 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.379 5.996 -2.882 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.692 6.737 -2.696 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.667 7.388 -4.323 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.843 5.346 -4.522 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.246 4.998 -5.157 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.624 3.918 -3.001 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.219 4.268 -2.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.031 1.989 -3.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.174 2.790 -4.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.629 2.451 -4.636 1.00 0.00 H new ATOM 116 N VAL A 8 -3.700 7.969 -0.892 1.00 0.00 N ATOM 117 CA VAL A 8 -4.340 8.411 0.357 1.00 0.00 C ATOM 118 C VAL A 8 -3.903 9.850 0.734 1.00 0.00 C ATOM 119 O VAL A 8 -4.683 10.703 1.131 1.00 0.00 O ATOM 120 CB VAL A 8 -4.031 7.382 1.481 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.535 7.119 1.722 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.688 7.753 2.813 1.00 0.00 C ATOM 0 H VAL A 8 -3.167 7.102 -0.827 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.420 8.451 0.219 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.465 6.459 1.098 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.418 6.389 2.523 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.082 6.732 0.809 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.043 8.050 2.005 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.440 7.002 3.563 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.323 8.726 3.140 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.770 7.795 2.686 1.00 0.00 H new ATOM 132 N PHE A 9 -2.559 9.984 0.582 1.00 0.00 N ATOM 133 CA PHE A 9 -1.889 11.219 0.940 1.00 0.00 C ATOM 134 C PHE A 9 -2.524 12.365 0.176 1.00 0.00 C ATOM 135 O PHE A 9 -3.035 13.283 0.782 1.00 0.00 O ATOM 136 CB PHE A 9 -0.367 11.164 0.709 1.00 0.00 C ATOM 137 CG PHE A 9 0.308 12.428 1.171 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.705 12.580 2.497 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.531 13.475 0.278 1.00 0.00 C ATOM 140 CE1 PHE A 9 1.311 13.757 2.922 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.136 14.648 0.698 1.00 0.00 C ATOM 142 CZ PHE A 9 1.523 14.793 2.023 1.00 0.00 C ATOM 0 H PHE A 9 -1.945 9.255 0.219 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.017 11.376 2.011 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.052 10.311 1.242 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.164 11.009 -0.351 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.541 11.777 3.201 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.228 13.370 -0.753 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.617 13.865 3.952 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.307 15.450 -0.005 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.988 15.710 2.354 1.00 0.00 H new ATOM 152 N GLN A 10 -2.525 12.267 -1.158 1.00 0.00 N ATOM 153 CA GLN A 10 -3.173 13.281 -1.964 1.00 0.00 C ATOM 154 C GLN A 10 -4.684 13.308 -1.698 1.00 0.00 C ATOM 155 O GLN A 10 -5.297 14.334 -1.861 1.00 0.00 O ATOM 156 CB GLN A 10 -2.845 13.068 -3.453 1.00 0.00 C ATOM 157 CG GLN A 10 -3.318 11.708 -3.997 1.00 0.00 C ATOM 158 CD GLN A 10 -2.964 11.499 -5.468 1.00 0.00 C ATOM 159 OE1 GLN A 10 -2.015 10.809 -5.852 1.00 0.00 O ATOM 160 NE2 GLN A 10 -3.833 12.194 -6.204 1.00 0.00 N ATOM 0 H GLN A 10 -2.091 11.509 -1.684 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.786 14.260 -1.681 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.307 13.864 -4.036 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.768 13.153 -3.595 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.871 10.910 -3.404 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.398 11.629 -3.874 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.576 12.725 -5.750 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.755 12.194 -7.221 1.00 0.00 H new ATOM 169 N GLY A 11 -5.254 12.168 -1.278 1.00 0.00 N ATOM 170 CA GLY A 11 -6.697 12.082 -1.081 1.00 0.00 C ATOM 171 C GLY A 11 -7.208 13.035 0.011 1.00 0.00 C ATOM 172 O GLY A 11 -7.840 14.042 -0.256 1.00 0.00 O ATOM 0 H GLY A 11 -4.742 11.310 -1.073 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.201 12.310 -2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.962 11.058 -0.817 1.00 0.00 H new ATOM 176 N ILE A 12 -6.936 12.661 1.272 1.00 0.00 N ATOM 177 CA ILE A 12 -7.458 13.470 2.370 1.00 0.00 C ATOM 178 C ILE A 12 -6.911 14.907 2.268 1.00 0.00 C ATOM 179 O ILE A 12 -7.577 15.881 2.596 1.00 0.00 O ATOM 180 CB ILE A 12 -7.188 12.817 3.752 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.759 13.003 4.315 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.625 11.343 3.783 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.654 12.293 3.530 1.00 0.00 C ATOM 0 H ILE A 12 -6.386 11.846 1.543 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.543 13.522 2.281 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.819 13.383 4.438 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.534 14.069 4.346 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.741 12.643 5.344 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.419 10.923 4.768 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.693 11.276 3.576 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.073 10.784 3.027 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.691 12.484 4.003 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.847 11.220 3.520 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.636 12.668 2.507 1.00 0.00 H new ATOM 195 N HIS A 13 -5.648 14.975 1.790 1.00 0.00 N ATOM 196 CA HIS A 13 -4.967 16.257 1.659 1.00 0.00 C ATOM 197 C HIS A 13 -5.776 17.182 0.747 1.00 0.00 C ATOM 198 O HIS A 13 -6.226 18.248 1.142 1.00 0.00 O ATOM 199 CB HIS A 13 -3.561 15.985 1.106 1.00 0.00 C ATOM 200 CG HIS A 13 -2.723 17.236 0.900 1.00 0.00 C ATOM 201 ND1 HIS A 13 -1.765 17.625 1.753 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.766 18.137 -0.162 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.222 18.728 1.231 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.807 19.066 0.067 1.00 0.00 N ATOM 0 H HIS A 13 -5.099 14.167 1.497 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.878 16.760 2.622 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.036 15.318 1.789 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.651 15.460 0.155 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.437 18.101 -1.008 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -0.413 19.280 1.687 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.574 19.863 -0.525 1.00 0.00 H new ATOM 212 N GLU A 14 -5.909 16.701 -0.499 1.00 0.00 N ATOM 213 CA GLU A 14 -6.560 17.523 -1.498 1.00 0.00 C ATOM 214 C GLU A 14 -8.017 17.784 -1.088 1.00 0.00 C ATOM 215 O GLU A 14 -8.506 18.895 -1.169 1.00 0.00 O ATOM 216 CB GLU A 14 -6.446 16.833 -2.855 1.00 0.00 C ATOM 217 CG GLU A 14 -6.552 17.804 -4.031 1.00 0.00 C ATOM 218 CD GLU A 14 -7.351 17.153 -5.160 1.00 0.00 C ATOM 219 OE1 GLU A 14 -6.960 16.087 -5.654 1.00 0.00 O ATOM 220 OE2 GLU A 14 -8.368 17.753 -5.492 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.587 15.787 -0.818 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.074 18.496 -1.576 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.493 16.307 -2.910 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.230 16.081 -2.941 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -7.038 18.726 -3.712 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.557 18.074 -4.384 1.00 0.00 H new ATOM 227 N ALA A 15 -8.664 16.723 -0.560 1.00 0.00 N ATOM 228 CA ALA A 15 -10.031 16.838 -0.070 1.00 0.00 C ATOM 229 C ALA A 15 -10.182 18.004 0.920 1.00 0.00 C ATOM 230 O ALA A 15 -10.884 18.963 0.643 1.00 0.00 O ATOM 231 CB ALA A 15 -10.493 15.520 0.557 1.00 0.00 C ATOM 0 H ALA A 15 -8.257 15.792 -0.468 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.672 17.054 -0.924 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.516 15.627 0.917 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.452 14.728 -0.190 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.840 15.266 1.392 1.00 0.00 H new ATOM 237 N ILE A 16 -9.497 17.909 2.081 1.00 0.00 N ATOM 238 CA ILE A 16 -9.565 18.993 3.066 1.00 0.00 C ATOM 239 C ILE A 16 -9.150 20.347 2.449 1.00 0.00 C ATOM 240 O ILE A 16 -9.631 21.406 2.827 1.00 0.00 O ATOM 241 CB ILE A 16 -8.743 18.675 4.340 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.220 18.674 4.081 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.246 17.374 4.992 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.349 18.338 5.290 1.00 0.00 C ATOM 0 H ILE A 16 -8.911 17.118 2.347 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.608 19.077 3.373 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.905 19.482 5.054 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.004 17.957 3.289 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.931 19.657 3.709 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.658 17.164 5.886 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.295 17.486 5.265 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.141 16.549 4.287 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.299 18.365 5.000 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.526 19.068 6.080 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.600 17.341 5.653 1.00 0.00 H new ATOM 256 N LYS A 17 -8.197 20.253 1.503 1.00 0.00 N ATOM 257 CA LYS A 17 -7.656 21.466 0.925 1.00 0.00 C ATOM 258 C LYS A 17 -8.666 22.134 -0.023 1.00 0.00 C ATOM 259 O LYS A 17 -8.711 23.353 -0.085 1.00 0.00 O ATOM 260 CB LYS A 17 -6.302 21.181 0.259 1.00 0.00 C ATOM 261 CG LYS A 17 -5.529 22.413 -0.251 1.00 0.00 C ATOM 262 CD LYS A 17 -5.143 23.463 0.819 1.00 0.00 C ATOM 263 CE LYS A 17 -6.254 24.505 1.054 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.867 25.872 1.427 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.808 19.381 1.144 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.474 22.187 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.672 20.651 0.974 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.467 20.507 -0.581 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.617 22.069 -0.739 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.132 22.906 -1.014 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.922 22.955 1.758 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.231 23.973 0.510 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.849 24.566 0.143 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.908 24.121 1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.721 26.453 1.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.332 25.850 2.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.274 26.282 0.677 1.00 0.00 H new ATOM 278 N LEU A 18 -9.471 21.332 -0.734 1.00 0.00 N ATOM 279 CA LEU A 18 -10.475 21.888 -1.625 1.00 0.00 C ATOM 280 C LEU A 18 -11.622 22.451 -0.794 1.00 0.00 C ATOM 281 O LEU A 18 -12.016 23.596 -0.950 1.00 0.00 O ATOM 282 CB LEU A 18 -11.015 20.829 -2.602 1.00 0.00 C ATOM 283 CG LEU A 18 -10.082 20.464 -3.769 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.853 19.605 -4.782 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.467 21.689 -4.467 1.00 0.00 C ATOM 0 H LEU A 18 -9.441 20.313 -0.705 1.00 0.00 H new ATOM 0 HA LEU A 18 -10.010 22.678 -2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.237 19.922 -2.040 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.959 21.188 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.246 19.904 -3.351 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -10.196 19.343 -5.612 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.203 18.695 -4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.708 20.166 -5.159 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.820 21.358 -5.280 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.263 22.316 -4.869 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.882 22.262 -3.748 1.00 0.00 H new ATOM 297 N ILE A 19 -12.134 21.613 0.127 1.00 0.00 N ATOM 298 CA ILE A 19 -13.235 22.125 0.939 1.00 0.00 C ATOM 299 C ILE A 19 -12.802 23.387 1.704 1.00 0.00 C ATOM 300 O ILE A 19 -13.510 24.374 1.767 1.00 0.00 O ATOM 301 CB ILE A 19 -13.807 21.052 1.883 1.00 0.00 C ATOM 302 CG1 ILE A 19 -15.060 21.561 2.612 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.767 20.548 2.885 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.896 20.422 3.188 1.00 0.00 C ATOM 0 H ILE A 19 -11.830 20.657 0.314 1.00 0.00 H new ATOM 0 HA ILE A 19 -14.044 22.402 0.263 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.093 20.206 1.258 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.762 22.233 3.417 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.669 22.143 1.920 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.218 19.793 3.529 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.926 20.111 2.347 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.415 21.381 3.494 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.770 20.832 3.693 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -16.219 19.764 2.381 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -15.297 19.856 3.901 1.00 0.00 H new ATOM 316 N ASN A 20 -11.572 23.323 2.234 1.00 0.00 N ATOM 317 CA ASN A 20 -11.067 24.469 2.974 1.00 0.00 C ATOM 318 C ASN A 20 -10.841 25.645 2.041 1.00 0.00 C ATOM 319 O ASN A 20 -11.098 26.778 2.404 1.00 0.00 O ATOM 320 CB ASN A 20 -9.756 24.196 3.726 1.00 0.00 C ATOM 321 CG ASN A 20 -10.029 23.428 5.016 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.031 23.638 5.680 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.060 22.578 5.358 1.00 0.00 N ATOM 0 H ASN A 20 -10.940 22.526 2.166 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.834 24.692 3.716 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.079 23.624 3.092 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.259 25.138 3.955 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.128 22.050 6.228 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.251 22.456 4.749 1.00 0.00 H new ATOM 330 N ASN A 21 -10.311 25.369 0.844 1.00 0.00 N ATOM 331 CA ASN A 21 -10.049 26.518 -0.021 1.00 0.00 C ATOM 332 C ASN A 21 -11.351 27.072 -0.617 1.00 0.00 C ATOM 333 O ASN A 21 -11.431 28.232 -0.977 1.00 0.00 O ATOM 334 CB ASN A 21 -9.048 26.167 -1.122 1.00 0.00 C ATOM 335 CG ASN A 21 -8.783 27.399 -1.987 1.00 0.00 C ATOM 336 OD1 ASN A 21 -8.300 28.406 -1.494 1.00 0.00 O ATOM 337 ND2 ASN A 21 -9.128 27.274 -3.267 1.00 0.00 N ATOM 0 H ASN A 21 -10.074 24.447 0.477 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.604 27.299 0.595 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.116 25.813 -0.681 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.438 25.356 -1.737 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.993 28.054 -3.910 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -9.527 26.398 -3.604 1.00 0.00 H new ATOM 344 N HIS A 22 -12.366 26.216 -0.697 1.00 0.00 N ATOM 345 CA HIS A 22 -13.625 26.598 -1.312 1.00 0.00 C ATOM 346 C HIS A 22 -14.398 27.476 -0.313 1.00 0.00 C ATOM 347 O HIS A 22 -14.875 28.557 -0.613 1.00 0.00 O ATOM 348 CB HIS A 22 -14.364 25.300 -1.690 1.00 0.00 C ATOM 349 CG HIS A 22 -15.711 25.585 -2.330 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.858 24.945 -2.015 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.993 26.523 -3.329 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.804 25.476 -2.790 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.318 26.432 -3.598 1.00 0.00 N ATOM 0 H HIS A 22 -12.338 25.259 -0.345 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.498 27.186 -2.221 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.750 24.719 -2.378 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.507 24.690 -0.798 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.288 27.193 -3.798 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.840 25.173 -2.770 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.842 26.981 -4.279 1.00 0.00 H new ATOM 361 N VAL A 23 -14.449 26.939 0.917 1.00 0.00 N ATOM 362 CA VAL A 23 -15.210 27.632 1.949 1.00 0.00 C ATOM 363 C VAL A 23 -14.430 28.820 2.554 1.00 0.00 C ATOM 364 O VAL A 23 -14.931 29.464 3.461 1.00 0.00 O ATOM 365 CB VAL A 23 -15.607 26.665 3.090 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.354 25.418 2.582 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.414 26.297 3.991 1.00 0.00 C ATOM 0 H VAL A 23 -13.995 26.072 1.205 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.105 28.017 1.460 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.313 27.213 3.713 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.607 24.776 3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.267 25.724 2.072 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.717 24.870 1.888 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.746 25.617 4.775 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.642 25.812 3.393 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.007 27.201 4.444 1.00 0.00 H new ATOM 377 N GLN A 24 -13.184 29.062 2.104 1.00 0.00 N ATOM 378 CA GLN A 24 -12.374 30.103 2.746 1.00 0.00 C ATOM 379 C GLN A 24 -12.824 31.530 2.308 1.00 0.00 C ATOM 380 CB GLN A 24 -10.873 29.794 2.512 1.00 0.00 C ATOM 381 CG GLN A 24 -10.218 29.200 3.770 1.00 0.00 C ATOM 382 CD GLN A 24 -8.744 28.823 3.556 1.00 0.00 C ATOM 383 OE1 GLN A 24 -7.955 29.594 3.019 1.00 0.00 O ATOM 384 NE2 GLN A 24 -8.375 27.679 4.150 1.00 0.00 N ATOM 0 H GLN A 24 -12.735 28.572 1.331 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.532 30.095 3.824 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.769 29.095 1.682 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.352 30.708 2.226 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.289 29.920 4.585 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.773 28.314 4.079 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.078 27.078 4.580 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.391 27.410 4.172 1.00 0.00 H new TER 393 GLN A 24