USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=2 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+ -108:sc= 0.163 (180deg=0) USER MOD Single : A 3 ASN : amide:sc=-0.00214 K(o=-0.0021,f=-1!) USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 0.721 (180deg=0.651) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0.44 X(o=0.44,f=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.795 X(o=-0.8,f=-0.59) USER MOD Single : A 21 ASN : amide:sc= -0.359 X(o=-0.36,f=-0.62) USER MOD Single : A 22 HIS : no HD1:sc= -0.0109 X(o=-0.011,f=-0.27) USER MOD Single : A 24 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.178 5.361 -2.121 1.00 0.00 N1+ ATOM 2 CA GLY A 1 6.052 4.542 -1.688 1.00 0.00 C ATOM 3 C GLY A 1 5.158 4.233 -2.889 1.00 0.00 C ATOM 4 O GLY A 1 5.305 4.882 -3.926 1.00 0.00 O ATOM 0 H1 GLY A 1 8.047 4.790 -2.111 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.004 5.709 -3.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.287 6.170 -1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.413 3.616 -1.241 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.481 5.065 -0.921 1.00 0.00 H new ATOM 10 N LEU A 2 4.291 3.220 -2.657 1.00 0.00 N ATOM 11 CA LEU A 2 3.331 2.672 -3.619 1.00 0.00 C ATOM 12 C LEU A 2 2.197 3.670 -3.887 1.00 0.00 C ATOM 13 O LEU A 2 2.076 4.697 -3.235 1.00 0.00 O ATOM 14 CB LEU A 2 2.739 1.372 -3.030 1.00 0.00 C ATOM 15 CG LEU A 2 3.610 0.137 -3.302 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.444 -0.920 -2.202 1.00 0.00 C ATOM 17 CD2 LEU A 2 3.283 -0.468 -4.676 1.00 0.00 C ATOM 0 H LEU A 2 4.247 2.749 -1.754 1.00 0.00 H new ATOM 0 HA LEU A 2 3.841 2.472 -4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.614 1.492 -1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.746 1.209 -3.450 1.00 0.00 H new ATOM 0 HG LEU A 2 4.650 0.463 -3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.074 -1.780 -2.426 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.738 -0.495 -1.242 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.402 -1.236 -2.155 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.912 -1.342 -4.848 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.234 -0.765 -4.703 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.471 0.272 -5.454 1.00 0.00 H new ATOM 29 N ASN A 3 1.376 3.286 -4.877 1.00 0.00 N ATOM 30 CA ASN A 3 0.263 4.114 -5.342 1.00 0.00 C ATOM 31 C ASN A 3 -0.819 4.243 -4.263 1.00 0.00 C ATOM 32 O ASN A 3 -1.545 5.216 -4.220 1.00 0.00 O ATOM 33 CB ASN A 3 -0.350 3.545 -6.639 1.00 0.00 C ATOM 34 CG ASN A 3 0.751 3.034 -7.576 1.00 0.00 C ATOM 35 OD1 ASN A 3 1.170 1.896 -7.437 1.00 0.00 O ATOM 36 ND2 ASN A 3 1.256 3.891 -8.469 1.00 0.00 N ATOM 0 H ASN A 3 1.467 2.399 -5.372 1.00 0.00 H new ATOM 0 HA ASN A 3 0.662 5.106 -5.553 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -1.036 2.733 -6.398 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -0.933 4.317 -7.141 1.00 0.00 H new ATOM 0 HD21 ASN A 3 2.026 3.604 -9.072 1.00 0.00 H new ATOM 0 HD22 ASN A 3 0.871 4.832 -8.547 1.00 0.00 H new ATOM 43 N ALA A 4 -0.893 3.209 -3.399 1.00 0.00 N ATOM 44 CA ALA A 4 -1.819 3.226 -2.266 1.00 0.00 C ATOM 45 C ALA A 4 -1.554 4.447 -1.370 1.00 0.00 C ATOM 46 O ALA A 4 -2.374 5.343 -1.227 1.00 0.00 O ATOM 47 CB ALA A 4 -1.697 1.915 -1.469 1.00 0.00 C ATOM 0 H ALA A 4 -0.326 2.364 -3.469 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.839 3.306 -2.642 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.389 1.935 -0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.937 1.072 -2.117 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.678 1.808 -1.098 1.00 0.00 H new ATOM 53 N LEU A 5 -0.319 4.421 -0.820 1.00 0.00 N ATOM 54 CA LEU A 5 0.074 5.489 0.088 1.00 0.00 C ATOM 55 C LEU A 5 -0.110 6.830 -0.620 1.00 0.00 C ATOM 56 O LEU A 5 -0.692 7.758 -0.087 1.00 0.00 O ATOM 57 CB LEU A 5 1.523 5.305 0.579 1.00 0.00 C ATOM 58 CG LEU A 5 1.822 5.961 1.944 1.00 0.00 C ATOM 59 CD1 LEU A 5 1.603 7.483 1.972 1.00 0.00 C ATOM 60 CD2 LEU A 5 1.055 5.284 3.087 1.00 0.00 C ATOM 0 H LEU A 5 0.385 3.702 -0.986 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.560 5.460 0.974 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.738 4.239 0.647 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.202 5.720 -0.166 1.00 0.00 H new ATOM 0 HG LEU A 5 2.889 5.804 2.098 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.835 7.866 2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.255 7.958 1.239 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.564 7.706 1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.295 5.777 4.029 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.016 5.359 2.901 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.340 4.234 3.145 1.00 0.00 H new ATOM 72 N LYS A 6 0.362 6.872 -1.877 1.00 0.00 N ATOM 73 CA LYS A 6 0.148 8.118 -2.607 1.00 0.00 C ATOM 74 C LYS A 6 -1.337 8.548 -2.661 1.00 0.00 C ATOM 75 O LYS A 6 -1.615 9.708 -2.453 1.00 0.00 O ATOM 76 CB LYS A 6 0.762 8.045 -4.013 1.00 0.00 C ATOM 77 CG LYS A 6 2.172 8.641 -4.061 1.00 0.00 C ATOM 78 CD LYS A 6 3.195 7.870 -3.221 1.00 0.00 C ATOM 79 CE LYS A 6 4.629 8.198 -3.649 1.00 0.00 C ATOM 80 NZ LYS A 6 5.029 7.589 -4.932 1.00 0.00 N1+ ATOM 0 H LYS A 6 0.852 6.125 -2.370 1.00 0.00 H new ATOM 0 HA LYS A 6 0.664 8.896 -2.045 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.798 7.005 -4.338 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.121 8.577 -4.716 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.511 8.667 -5.097 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.133 9.673 -3.713 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.063 8.116 -2.167 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.019 6.799 -3.323 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.736 9.280 -3.724 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.315 7.863 -2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.923 8.012 -5.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.157 6.565 -4.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.289 7.760 -5.643 1.00 0.00 H new ATOM 94 N LYS A 7 -2.222 7.584 -2.981 1.00 0.00 N ATOM 95 CA LYS A 7 -3.661 7.811 -3.185 1.00 0.00 C ATOM 96 C LYS A 7 -4.316 8.436 -1.940 1.00 0.00 C ATOM 97 O LYS A 7 -4.804 9.541 -1.994 1.00 0.00 O ATOM 98 CB LYS A 7 -4.391 6.492 -3.544 1.00 0.00 C ATOM 99 CG LYS A 7 -4.456 6.171 -5.049 1.00 0.00 C ATOM 100 CD LYS A 7 -5.424 5.010 -5.369 1.00 0.00 C ATOM 101 CE LYS A 7 -4.959 3.636 -4.860 1.00 0.00 C ATOM 102 NZ LYS A 7 -6.005 2.606 -4.834 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.949 6.609 -3.107 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.756 8.508 -4.017 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.892 5.668 -3.034 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.408 6.540 -3.154 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.771 7.062 -5.593 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.458 5.916 -5.405 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.398 5.235 -4.934 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.563 4.956 -6.449 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.141 3.288 -5.490 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.558 3.753 -3.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.605 1.714 -4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.778 2.912 -4.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.374 2.461 -5.796 1.00 0.00 H new ATOM 116 N VAL A 8 -4.278 7.644 -0.839 1.00 0.00 N ATOM 117 CA VAL A 8 -4.889 8.068 0.422 1.00 0.00 C ATOM 118 C VAL A 8 -4.421 9.477 0.791 1.00 0.00 C ATOM 119 O VAL A 8 -5.208 10.329 1.153 1.00 0.00 O ATOM 120 CB VAL A 8 -4.596 7.039 1.550 1.00 0.00 C ATOM 121 CG1 VAL A 8 -3.103 6.736 1.760 1.00 0.00 C ATOM 122 CG2 VAL A 8 -5.216 7.440 2.897 1.00 0.00 C ATOM 0 H VAL A 8 -3.836 6.725 -0.809 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.971 8.104 0.297 1.00 0.00 H new ATOM 0 HB VAL A 8 -5.072 6.127 1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.989 6.009 2.565 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.682 6.329 0.841 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.579 7.655 2.024 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.979 6.685 3.646 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.812 8.402 3.211 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -6.298 7.518 2.791 1.00 0.00 H new ATOM 132 N PHE A 9 -3.077 9.621 0.643 1.00 0.00 N ATOM 133 CA PHE A 9 -2.445 10.892 0.983 1.00 0.00 C ATOM 134 C PHE A 9 -3.128 12.030 0.199 1.00 0.00 C ATOM 135 O PHE A 9 -3.769 12.908 0.750 1.00 0.00 O ATOM 136 CB PHE A 9 -0.930 10.784 0.696 1.00 0.00 C ATOM 137 CG PHE A 9 -0.165 12.017 1.101 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.258 12.191 2.418 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.127 13.005 0.165 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.968 13.330 2.784 1.00 0.00 C ATOM 141 CE2 PHE A 9 0.831 14.142 0.528 1.00 0.00 C ATOM 142 CZ PHE A 9 1.251 14.309 1.841 1.00 0.00 C ATOM 0 H PHE A 9 -2.445 8.896 0.304 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.564 11.123 2.042 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.526 9.922 1.226 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.779 10.603 -0.368 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.033 11.437 3.158 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.199 12.884 -0.857 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.300 13.453 3.804 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.053 14.898 -0.210 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.795 15.197 2.127 1.00 0.00 H new ATOM 152 N GLN A 10 -2.969 11.919 -1.134 1.00 0.00 N ATOM 153 CA GLN A 10 -3.576 12.909 -2.017 1.00 0.00 C ATOM 154 C GLN A 10 -5.104 13.010 -1.781 1.00 0.00 C ATOM 155 O GLN A 10 -5.654 14.078 -1.929 1.00 0.00 O ATOM 156 CB GLN A 10 -3.185 12.628 -3.492 1.00 0.00 C ATOM 157 CG GLN A 10 -1.701 12.981 -3.795 1.00 0.00 C ATOM 158 CD GLN A 10 -1.062 12.318 -5.046 1.00 0.00 C ATOM 159 OE1 GLN A 10 -0.537 12.935 -5.957 1.00 0.00 O ATOM 160 NE2 GLN A 10 -0.981 10.985 -5.017 1.00 0.00 N ATOM 0 H GLN A 10 -2.444 11.180 -1.601 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.181 13.896 -1.777 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.357 11.575 -3.715 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.834 13.204 -4.152 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.626 14.062 -3.909 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -1.103 12.710 -2.925 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.418 10.464 -4.257 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -0.482 10.488 -5.755 1.00 0.00 H new ATOM 169 N GLY A 11 -5.741 11.901 -1.369 1.00 0.00 N ATOM 170 CA GLY A 11 -7.174 11.877 -1.122 1.00 0.00 C ATOM 171 C GLY A 11 -7.562 12.856 -0.012 1.00 0.00 C ATOM 172 O GLY A 11 -8.054 13.950 -0.252 1.00 0.00 O ATOM 0 H GLY A 11 -5.274 11.010 -1.202 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.708 12.132 -2.038 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.481 10.869 -0.844 1.00 0.00 H new ATOM 176 N ILE A 12 -7.312 12.435 1.243 1.00 0.00 N ATOM 177 CA ILE A 12 -7.753 13.281 2.347 1.00 0.00 C ATOM 178 C ILE A 12 -7.139 14.684 2.236 1.00 0.00 C ATOM 179 O ILE A 12 -7.769 15.667 2.598 1.00 0.00 O ATOM 180 CB ILE A 12 -7.511 12.640 3.738 1.00 0.00 C ATOM 181 CG1 ILE A 12 -6.088 12.796 4.322 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.981 11.180 3.774 1.00 0.00 C ATOM 183 CD1 ILE A 12 -5.013 12.016 3.569 1.00 0.00 C ATOM 0 H ILE A 12 -6.837 11.570 1.500 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.835 13.381 2.261 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.132 13.233 4.410 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.821 13.853 4.322 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.096 12.470 5.362 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.796 10.763 4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -9.048 11.136 3.555 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.433 10.603 3.029 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.045 12.180 4.043 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.252 10.953 3.591 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.973 12.358 2.535 1.00 0.00 H new ATOM 195 N HIS A 13 -5.885 14.712 1.741 1.00 0.00 N ATOM 196 CA HIS A 13 -5.171 15.983 1.648 1.00 0.00 C ATOM 197 C HIS A 13 -5.930 16.980 0.754 1.00 0.00 C ATOM 198 O HIS A 13 -6.306 18.076 1.159 1.00 0.00 O ATOM 199 CB HIS A 13 -3.775 15.677 1.090 1.00 0.00 C ATOM 200 CG HIS A 13 -2.961 16.909 0.792 1.00 0.00 C ATOM 201 ND1 HIS A 13 -2.672 17.310 -0.463 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.345 17.783 1.690 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.885 18.382 -0.340 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.671 18.694 0.955 1.00 0.00 N ATOM 0 H HIS A 13 -5.368 13.896 1.413 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.091 16.453 2.628 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.234 15.059 1.806 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.878 15.090 0.177 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.398 17.739 2.768 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.471 18.931 -1.173 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.109 19.468 1.310 1.00 0.00 H new ATOM 212 N GLU A 14 -6.078 16.501 -0.498 1.00 0.00 N ATOM 213 CA GLU A 14 -6.720 17.324 -1.505 1.00 0.00 C ATOM 214 C GLU A 14 -8.142 17.664 -1.044 1.00 0.00 C ATOM 215 O GLU A 14 -8.505 18.823 -1.003 1.00 0.00 O ATOM 216 CB GLU A 14 -6.601 16.648 -2.877 1.00 0.00 C ATOM 217 CG GLU A 14 -6.849 17.599 -4.061 1.00 0.00 C ATOM 218 CD GLU A 14 -8.302 17.497 -4.542 1.00 0.00 C ATOM 219 OE1 GLU A 14 -9.196 17.526 -3.692 1.00 0.00 O ATOM 220 OE2 GLU A 14 -8.511 17.384 -5.746 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.770 15.582 -0.814 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.222 18.286 -1.628 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.605 16.215 -2.973 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.313 15.825 -2.929 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.630 18.624 -3.763 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.172 17.354 -4.879 1.00 0.00 H new ATOM 227 N ALA A 15 -8.885 16.646 -0.571 1.00 0.00 N ATOM 228 CA ALA A 15 -10.244 16.857 -0.084 1.00 0.00 C ATOM 229 C ALA A 15 -10.320 18.019 0.923 1.00 0.00 C ATOM 230 O ALA A 15 -11.025 19.000 0.730 1.00 0.00 O ATOM 231 CB ALA A 15 -10.754 15.558 0.554 1.00 0.00 C ATOM 0 H ALA A 15 -8.563 15.680 -0.519 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.876 17.129 -0.930 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.770 15.707 0.921 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.750 14.761 -0.190 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.105 15.282 1.385 1.00 0.00 H new ATOM 237 N ILE A 16 -9.542 17.872 2.014 1.00 0.00 N ATOM 238 CA ILE A 16 -9.524 18.916 3.029 1.00 0.00 C ATOM 239 C ILE A 16 -9.023 20.248 2.449 1.00 0.00 C ATOM 240 O ILE A 16 -9.376 21.292 2.949 1.00 0.00 O ATOM 241 CB ILE A 16 -8.725 18.546 4.302 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.206 18.474 4.050 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.300 17.281 4.958 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.351 18.127 5.267 1.00 0.00 C ATOM 0 H ILE A 16 -8.943 17.068 2.202 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.561 19.028 3.344 1.00 0.00 H new ATOM 0 HB ILE A 16 -8.847 19.357 5.020 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.019 17.732 3.274 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.875 19.436 3.658 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.723 17.040 5.851 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.340 17.455 5.234 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.245 16.450 4.255 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.300 18.103 4.978 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.498 18.880 6.041 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.644 17.150 5.651 1.00 0.00 H new ATOM 256 N LYS A 17 -8.148 20.200 1.439 1.00 0.00 N ATOM 257 CA LYS A 17 -7.619 21.424 0.852 1.00 0.00 C ATOM 258 C LYS A 17 -8.640 22.094 -0.058 1.00 0.00 C ATOM 259 O LYS A 17 -8.670 23.303 -0.163 1.00 0.00 O ATOM 260 CB LYS A 17 -6.329 21.109 0.074 1.00 0.00 C ATOM 261 CG LYS A 17 -5.090 20.940 0.963 1.00 0.00 C ATOM 262 CD LYS A 17 -4.651 22.281 1.570 1.00 0.00 C ATOM 263 CE LYS A 17 -5.170 22.481 2.995 1.00 0.00 C ATOM 264 NZ LYS A 17 -4.226 21.917 3.939 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.799 19.338 1.020 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.394 22.121 1.659 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.478 20.195 -0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.144 21.910 -0.642 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.307 20.231 1.762 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.273 20.519 0.376 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.562 22.335 1.573 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.009 23.095 0.940 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.311 23.543 3.196 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.143 22.004 3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.580 22.054 4.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.113 20.900 3.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.307 22.392 3.836 1.00 0.00 H new ATOM 278 N LEU A 18 -9.449 21.263 -0.711 1.00 0.00 N ATOM 279 CA LEU A 18 -10.429 21.795 -1.628 1.00 0.00 C ATOM 280 C LEU A 18 -11.507 22.491 -0.800 1.00 0.00 C ATOM 281 O LEU A 18 -11.801 23.663 -0.961 1.00 0.00 O ATOM 282 CB LEU A 18 -10.988 20.632 -2.461 1.00 0.00 C ATOM 283 CG LEU A 18 -12.032 21.082 -3.493 1.00 0.00 C ATOM 284 CD1 LEU A 18 -11.387 21.937 -4.589 1.00 0.00 C ATOM 285 CD2 LEU A 18 -12.752 19.880 -4.101 1.00 0.00 C ATOM 0 H LEU A 18 -9.441 20.247 -0.621 1.00 0.00 H new ATOM 0 HA LEU A 18 -10.004 22.523 -2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.167 20.134 -2.976 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.438 19.897 -1.793 1.00 0.00 H new ATOM 0 HG LEU A 18 -12.770 21.694 -2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -12.148 22.243 -5.307 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.934 22.822 -4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -10.619 21.356 -5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -13.486 20.226 -4.829 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -12.027 19.234 -4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.257 19.322 -3.313 1.00 0.00 H new ATOM 297 N ILE A 19 -12.045 21.680 0.133 1.00 0.00 N ATOM 298 CA ILE A 19 -13.080 22.243 0.992 1.00 0.00 C ATOM 299 C ILE A 19 -12.542 23.475 1.736 1.00 0.00 C ATOM 300 O ILE A 19 -13.168 24.518 1.733 1.00 0.00 O ATOM 301 CB ILE A 19 -13.677 21.192 1.953 1.00 0.00 C ATOM 302 CG1 ILE A 19 -14.898 21.752 2.701 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.640 20.646 2.938 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.623 20.699 3.543 1.00 0.00 C ATOM 0 H ILE A 19 -11.797 20.704 0.298 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.905 22.568 0.358 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.005 20.355 1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.577 22.568 3.349 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.596 22.174 1.979 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.110 19.911 3.591 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.827 20.174 2.386 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.243 21.464 3.539 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.475 21.158 4.045 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -15.973 19.894 2.897 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -14.938 20.294 4.288 1.00 0.00 H new ATOM 316 N ASN A 20 -11.355 23.334 2.355 1.00 0.00 N ATOM 317 CA ASN A 20 -10.834 24.445 3.152 1.00 0.00 C ATOM 318 C ASN A 20 -10.559 25.669 2.263 1.00 0.00 C ATOM 319 O ASN A 20 -10.806 26.791 2.668 1.00 0.00 O ATOM 320 CB ASN A 20 -9.555 24.077 3.937 1.00 0.00 C ATOM 321 CG ASN A 20 -9.829 23.234 5.213 1.00 0.00 C ATOM 322 OD1 ASN A 20 -10.748 23.496 5.980 1.00 0.00 O ATOM 323 ND2 ASN A 20 -8.940 22.239 5.404 1.00 0.00 N ATOM 0 H ASN A 20 -10.767 22.501 2.320 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.607 24.684 3.882 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -8.884 23.521 3.282 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.037 24.993 4.221 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.008 21.646 6.231 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.199 22.079 4.721 1.00 0.00 H new ATOM 330 N ASN A 21 -10.038 25.402 1.055 1.00 0.00 N ATOM 331 CA ASN A 21 -9.697 26.519 0.173 1.00 0.00 C ATOM 332 C ASN A 21 -10.926 27.033 -0.588 1.00 0.00 C ATOM 333 O ASN A 21 -10.849 28.085 -1.198 1.00 0.00 O ATOM 334 CB ASN A 21 -8.637 26.148 -0.874 1.00 0.00 C ATOM 335 CG ASN A 21 -7.247 25.844 -0.292 1.00 0.00 C ATOM 336 OD1 ASN A 21 -6.895 26.114 0.852 1.00 0.00 O ATOM 337 ND2 ASN A 21 -6.456 25.251 -1.180 1.00 0.00 N ATOM 0 H ASN A 21 -9.852 24.470 0.684 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.302 27.290 0.835 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.983 25.277 -1.430 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.547 26.967 -1.588 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.502 24.996 -0.923 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.803 25.050 -2.118 1.00 0.00 H new ATOM 344 N HIS A 22 -12.039 26.278 -0.551 1.00 0.00 N ATOM 345 CA HIS A 22 -13.267 26.678 -1.259 1.00 0.00 C ATOM 346 C HIS A 22 -14.145 27.526 -0.330 1.00 0.00 C ATOM 347 O HIS A 22 -14.829 28.441 -0.753 1.00 0.00 O ATOM 348 CB HIS A 22 -14.045 25.432 -1.747 1.00 0.00 C ATOM 349 CG HIS A 22 -15.423 25.765 -2.309 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.538 25.785 -1.547 1.00 0.00 N ATOM 351 CD2 HIS A 22 -15.809 26.077 -3.626 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.554 26.095 -2.363 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.153 26.277 -3.637 1.00 0.00 N ATOM 0 H HIS A 22 -12.113 25.396 -0.044 1.00 0.00 H new ATOM 0 HA HIS A 22 -12.994 27.271 -2.132 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.460 24.924 -2.514 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.157 24.734 -0.917 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.151 26.146 -4.480 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.579 26.189 -2.037 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.736 26.515 -4.440 1.00 0.00 H new ATOM 361 N VAL A 23 -14.117 27.137 0.955 1.00 0.00 N ATOM 362 CA VAL A 23 -14.891 27.858 1.963 1.00 0.00 C ATOM 363 C VAL A 23 -14.129 29.077 2.531 1.00 0.00 C ATOM 364 O VAL A 23 -14.624 29.719 3.446 1.00 0.00 O ATOM 365 CB VAL A 23 -15.247 26.907 3.130 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.014 25.661 2.660 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.025 26.521 3.984 1.00 0.00 C ATOM 0 H VAL A 23 -13.579 26.346 1.309 1.00 0.00 H new ATOM 0 HA VAL A 23 -15.793 28.222 1.471 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.916 27.477 3.775 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.239 25.027 3.518 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -16.944 25.966 2.180 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.404 25.105 1.948 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.338 25.853 4.786 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.289 26.017 3.358 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -13.582 27.420 4.413 1.00 0.00 H new ATOM 377 N GLN A 24 -12.896 29.278 2.038 1.00 0.00 N ATOM 378 CA GLN A 24 -12.020 30.321 2.559 1.00 0.00 C ATOM 379 C GLN A 24 -12.195 31.637 1.766 1.00 0.00 C ATOM 380 CB GLN A 24 -10.569 29.797 2.537 1.00 0.00 C ATOM 381 CG GLN A 24 -9.487 30.861 2.796 1.00 0.00 C ATOM 382 CD GLN A 24 -8.928 31.419 1.477 1.00 0.00 C ATOM 383 OE1 GLN A 24 -8.191 30.702 0.797 1.00 0.00 O ATOM 384 NE2 GLN A 24 -9.211 32.720 1.252 1.00 0.00 N ATOM 0 H GLN A 24 -12.491 28.729 1.280 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.284 30.559 3.590 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.471 29.012 3.287 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.380 29.337 1.567 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.907 31.674 3.389 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.677 30.425 3.381 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.838 33.222 1.881 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.798 33.201 0.453 1.00 0.00 H new TER 393 GLN A 24