USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=3 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 Set 1.1: A 17 LYS NZ :NH3+ -105:sc= 0.848 (180deg=0) USER MOD Set 1.2: A 21 ASN : amide:sc= 0.349 K(o=1.2,f=-15!) USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.136 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.382 K(o=-0.38,f=-4.2!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= -0.0674 (180deg=-0.476) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.169 K(o=-0.17,f=-1.6!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.891 -0.861 -2.820 1.00 0.00 N1+ ATOM 2 CA GLY A 1 2.760 -0.119 -3.732 1.00 0.00 C ATOM 3 C GLY A 1 2.848 1.346 -3.289 1.00 0.00 C ATOM 4 O GLY A 1 2.014 1.789 -2.506 1.00 0.00 O ATOM 0 H1 GLY A 1 2.450 -1.578 -2.315 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.468 -0.205 -2.133 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.137 -1.328 -3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.755 -0.565 -3.745 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.371 -0.178 -4.748 1.00 0.00 H new ATOM 10 N LEU A 2 3.856 2.060 -3.825 1.00 0.00 N ATOM 11 CA LEU A 2 4.097 3.461 -3.465 1.00 0.00 C ATOM 12 C LEU A 2 2.889 4.367 -3.788 1.00 0.00 C ATOM 13 O LEU A 2 2.618 5.373 -3.142 1.00 0.00 O ATOM 14 CB LEU A 2 5.368 3.988 -4.163 1.00 0.00 C ATOM 15 CG LEU A 2 5.328 4.035 -5.710 1.00 0.00 C ATOM 16 CD1 LEU A 2 6.145 5.224 -6.230 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.812 2.726 -6.357 1.00 0.00 C ATOM 0 H LEU A 2 4.514 1.685 -4.508 1.00 0.00 H new ATOM 0 HA LEU A 2 4.243 3.493 -2.385 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.569 4.994 -3.795 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.209 3.364 -3.861 1.00 0.00 H new ATOM 0 HG LEU A 2 4.284 4.162 -5.996 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.107 5.243 -7.319 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.729 6.151 -5.836 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.181 5.124 -5.905 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.762 2.816 -7.442 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.841 2.530 -6.056 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.176 1.903 -6.032 1.00 0.00 H new ATOM 29 N ASN A 3 2.172 3.930 -4.833 1.00 0.00 N ATOM 30 CA ASN A 3 0.978 4.643 -5.278 1.00 0.00 C ATOM 31 C ASN A 3 -0.091 4.730 -4.177 1.00 0.00 C ATOM 32 O ASN A 3 -0.877 5.659 -4.145 1.00 0.00 O ATOM 33 CB ASN A 3 0.378 3.952 -6.516 1.00 0.00 C ATOM 34 CG ASN A 3 -0.230 2.582 -6.152 1.00 0.00 C ATOM 35 OD1 ASN A 3 0.334 1.832 -5.356 1.00 0.00 O ATOM 36 ND2 ASN A 3 -1.393 2.319 -6.756 1.00 0.00 N ATOM 0 H ASN A 3 2.398 3.097 -5.376 1.00 0.00 H new ATOM 0 HA ASN A 3 1.286 5.658 -5.528 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.391 4.589 -6.954 1.00 0.00 H new ATOM 0 HB3 ASN A 3 1.152 3.820 -7.272 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.878 1.442 -6.568 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.795 2.996 -7.405 1.00 0.00 H new ATOM 43 N ALA A 4 -0.097 3.710 -3.299 1.00 0.00 N ATOM 44 CA ALA A 4 -1.071 3.672 -2.221 1.00 0.00 C ATOM 45 C ALA A 4 -0.877 4.889 -1.314 1.00 0.00 C ATOM 46 O ALA A 4 -1.757 5.725 -1.164 1.00 0.00 O ATOM 47 CB ALA A 4 -0.920 2.359 -1.438 1.00 0.00 C ATOM 0 H ALA A 4 0.551 2.923 -3.322 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.081 3.709 -2.628 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.651 2.331 -0.630 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -1.087 1.515 -2.107 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.085 2.298 -1.021 1.00 0.00 H new ATOM 53 N LEU A 5 0.353 4.928 -0.754 1.00 0.00 N ATOM 54 CA LEU A 5 0.674 5.999 0.178 1.00 0.00 C ATOM 55 C LEU A 5 0.409 7.347 -0.489 1.00 0.00 C ATOM 56 O LEU A 5 -0.302 8.175 0.050 1.00 0.00 O ATOM 57 CB LEU A 5 2.113 5.888 0.712 1.00 0.00 C ATOM 58 CG LEU A 5 2.333 6.539 2.098 1.00 0.00 C ATOM 59 CD1 LEU A 5 2.058 8.052 2.131 1.00 0.00 C ATOM 60 CD2 LEU A 5 1.550 5.825 3.211 1.00 0.00 C ATOM 0 H LEU A 5 1.101 4.257 -0.929 1.00 0.00 H new ATOM 0 HA LEU A 5 0.027 5.910 1.051 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.385 4.834 0.772 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.790 6.352 -0.005 1.00 0.00 H new ATOM 0 HG LEU A 5 3.398 6.413 2.291 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.235 8.432 3.137 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.722 8.558 1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.022 8.240 1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.738 6.320 4.164 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.484 5.862 2.987 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.872 4.785 3.273 1.00 0.00 H new ATOM 72 N LYS A 6 0.955 7.522 -1.704 1.00 0.00 N ATOM 73 CA LYS A 6 0.701 8.796 -2.390 1.00 0.00 C ATOM 74 C LYS A 6 -0.822 9.127 -2.495 1.00 0.00 C ATOM 75 O LYS A 6 -1.266 10.203 -2.152 1.00 0.00 O ATOM 76 CB LYS A 6 1.426 8.771 -3.751 1.00 0.00 C ATOM 77 CG LYS A 6 2.860 9.339 -3.678 1.00 0.00 C ATOM 78 CD LYS A 6 3.804 8.636 -2.682 1.00 0.00 C ATOM 79 CE LYS A 6 5.171 9.342 -2.529 1.00 0.00 C ATOM 80 NZ LYS A 6 6.228 9.028 -3.514 1.00 0.00 N1+ ATOM 0 H LYS A 6 1.536 6.848 -2.203 1.00 0.00 H new ATOM 0 HA LYS A 6 1.107 9.617 -1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.465 7.745 -4.117 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.849 9.346 -4.475 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.304 9.285 -4.672 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.801 10.394 -3.412 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.319 8.585 -1.707 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.968 7.610 -3.011 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.997 10.418 -2.558 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.558 9.108 -1.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.085 9.572 -3.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.444 8.011 -3.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.899 9.280 -4.468 1.00 0.00 H new ATOM 94 N LYS A 7 -1.547 8.082 -2.948 1.00 0.00 N ATOM 95 CA LYS A 7 -2.981 8.189 -3.199 1.00 0.00 C ATOM 96 C LYS A 7 -3.731 8.691 -1.970 1.00 0.00 C ATOM 97 O LYS A 7 -4.434 9.668 -2.053 1.00 0.00 O ATOM 98 CB LYS A 7 -3.566 6.842 -3.666 1.00 0.00 C ATOM 99 CG LYS A 7 -5.088 6.892 -3.894 1.00 0.00 C ATOM 100 CD LYS A 7 -5.629 5.685 -4.665 1.00 0.00 C ATOM 101 CE LYS A 7 -5.693 4.442 -3.786 1.00 0.00 C ATOM 102 NZ LYS A 7 -6.700 4.615 -2.732 1.00 0.00 N1+ ATOM 0 H LYS A 7 -1.154 7.161 -3.144 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.112 8.920 -3.997 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.076 6.541 -4.592 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.341 6.077 -2.923 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.590 6.952 -2.929 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.336 7.803 -4.439 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.624 5.913 -5.047 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.993 5.489 -5.528 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.938 3.571 -4.393 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.717 4.254 -3.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.017 3.682 -2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.285 5.144 -1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.513 5.141 -3.112 1.00 0.00 H new ATOM 116 N VAL A 8 -3.573 7.946 -0.851 1.00 0.00 N ATOM 117 CA VAL A 8 -4.314 8.335 0.354 1.00 0.00 C ATOM 118 C VAL A 8 -3.982 9.785 0.747 1.00 0.00 C ATOM 119 O VAL A 8 -4.856 10.580 1.050 1.00 0.00 O ATOM 120 CB VAL A 8 -4.054 7.321 1.501 1.00 0.00 C ATOM 121 CG1 VAL A 8 -2.568 7.058 1.788 1.00 0.00 C ATOM 122 CG2 VAL A 8 -4.758 7.704 2.810 1.00 0.00 C ATOM 0 H VAL A 8 -2.976 7.123 -0.763 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.384 8.306 0.146 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.486 6.396 1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.476 6.339 2.602 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.090 6.657 0.894 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.082 7.991 2.072 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.538 6.957 3.573 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.402 8.679 3.143 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.835 7.748 2.645 1.00 0.00 H new ATOM 132 N PHE A 9 -2.652 10.029 0.724 1.00 0.00 N ATOM 133 CA PHE A 9 -2.126 11.320 1.146 1.00 0.00 C ATOM 134 C PHE A 9 -2.846 12.455 0.387 1.00 0.00 C ATOM 135 O PHE A 9 -3.587 13.248 0.938 1.00 0.00 O ATOM 136 CB PHE A 9 -0.598 11.296 0.917 1.00 0.00 C ATOM 137 CG PHE A 9 0.105 12.520 1.437 1.00 0.00 C ATOM 138 CD1 PHE A 9 0.034 12.859 2.787 1.00 0.00 C ATOM 139 CD2 PHE A 9 0.834 13.335 0.575 1.00 0.00 C ATOM 140 CE1 PHE A 9 0.676 13.994 3.265 1.00 0.00 C ATOM 141 CE2 PHE A 9 1.479 14.470 1.052 1.00 0.00 C ATOM 142 CZ PHE A 9 1.399 14.801 2.399 1.00 0.00 C ATOM 0 H PHE A 9 -1.947 9.356 0.422 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.309 11.510 2.204 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.180 10.413 1.401 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.400 11.199 -0.150 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.525 12.234 3.467 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.899 13.083 -0.473 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.612 14.249 4.313 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.043 15.095 0.375 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.898 15.684 2.771 1.00 0.00 H new ATOM 152 N GLN A 10 -2.605 12.422 -0.936 1.00 0.00 N ATOM 153 CA GLN A 10 -3.270 13.381 -1.803 1.00 0.00 C ATOM 154 C GLN A 10 -4.803 13.273 -1.699 1.00 0.00 C ATOM 155 O GLN A 10 -5.485 14.241 -1.949 1.00 0.00 O ATOM 156 CB GLN A 10 -2.791 13.246 -3.257 1.00 0.00 C ATOM 157 CG GLN A 10 -1.327 13.690 -3.437 1.00 0.00 C ATOM 158 CD GLN A 10 -0.946 13.771 -4.923 1.00 0.00 C ATOM 159 OE1 GLN A 10 -1.220 12.860 -5.692 1.00 0.00 O ATOM 160 NE2 GLN A 10 -0.294 14.870 -5.283 1.00 0.00 N ATOM 0 H GLN A 10 -1.979 11.766 -1.403 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.994 14.378 -1.459 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -2.895 12.209 -3.576 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.432 13.845 -3.905 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -1.180 14.663 -2.968 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -0.667 12.988 -2.928 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -0.096 15.594 -4.593 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.009 14.990 -6.250 1.00 0.00 H new ATOM 169 N GLY A 11 -5.325 12.107 -1.297 1.00 0.00 N ATOM 170 CA GLY A 11 -6.767 12.011 -1.089 1.00 0.00 C ATOM 171 C GLY A 11 -7.283 12.986 -0.010 1.00 0.00 C ATOM 172 O GLY A 11 -7.933 13.979 -0.289 1.00 0.00 O ATOM 0 H GLY A 11 -4.795 11.254 -1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.279 12.213 -2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.021 10.991 -0.801 1.00 0.00 H new ATOM 176 N ILE A 12 -6.991 12.643 1.254 1.00 0.00 N ATOM 177 CA ILE A 12 -7.522 13.453 2.350 1.00 0.00 C ATOM 178 C ILE A 12 -6.966 14.885 2.286 1.00 0.00 C ATOM 179 O ILE A 12 -7.647 15.849 2.608 1.00 0.00 O ATOM 180 CB ILE A 12 -7.310 12.782 3.733 1.00 0.00 C ATOM 181 CG1 ILE A 12 -5.908 12.945 4.359 1.00 0.00 C ATOM 182 CG2 ILE A 12 -7.740 11.309 3.711 1.00 0.00 C ATOM 183 CD1 ILE A 12 -4.806 12.174 3.636 1.00 0.00 C ATOM 0 H ILE A 12 -6.417 11.847 1.531 1.00 0.00 H new ATOM 0 HA ILE A 12 -8.603 13.522 2.224 1.00 0.00 H new ATOM 0 HB ILE A 12 -7.964 13.344 4.399 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.648 14.004 4.370 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.945 12.615 5.397 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.579 10.868 4.695 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.797 11.242 3.452 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.150 10.769 2.970 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.854 12.342 4.139 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.039 11.109 3.648 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -4.737 12.519 2.604 1.00 0.00 H new ATOM 195 N HIS A 13 -5.689 14.973 1.844 1.00 0.00 N ATOM 196 CA HIS A 13 -5.021 16.264 1.734 1.00 0.00 C ATOM 197 C HIS A 13 -5.768 17.153 0.741 1.00 0.00 C ATOM 198 O HIS A 13 -6.186 18.257 1.064 1.00 0.00 O ATOM 199 CB HIS A 13 -3.567 16.057 1.276 1.00 0.00 C ATOM 200 CG HIS A 13 -2.799 17.357 1.149 1.00 0.00 C ATOM 201 ND1 HIS A 13 -2.603 18.025 -0.013 1.00 0.00 N ATOM 202 CD2 HIS A 13 -2.128 18.049 2.169 1.00 0.00 C ATOM 203 CE1 HIS A 13 -1.831 19.083 0.292 1.00 0.00 C ATOM 204 NE2 HIS A 13 -1.527 19.118 1.600 1.00 0.00 N ATOM 0 H HIS A 13 -5.121 14.173 1.566 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.019 16.753 2.708 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.056 15.407 1.987 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.564 15.543 0.315 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.097 17.778 3.214 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.496 19.816 -0.427 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -0.953 19.816 2.073 1.00 0.00 H new ATOM 212 N GLU A 14 -5.888 16.621 -0.492 1.00 0.00 N ATOM 213 CA GLU A 14 -6.517 17.498 -1.468 1.00 0.00 C ATOM 214 C GLU A 14 -7.982 17.782 -1.077 1.00 0.00 C ATOM 215 O GLU A 14 -8.446 18.904 -1.148 1.00 0.00 O ATOM 216 CB GLU A 14 -6.388 16.945 -2.885 1.00 0.00 C ATOM 217 CG GLU A 14 -6.411 18.089 -3.912 1.00 0.00 C ATOM 218 CD GLU A 14 -7.220 17.685 -5.132 1.00 0.00 C ATOM 219 OE1 GLU A 14 -6.635 17.504 -6.195 1.00 0.00 O ATOM 220 OE2 GLU A 14 -8.432 17.582 -4.971 1.00 0.00 O1- ATOM 0 H GLU A 14 -5.593 15.696 -0.803 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.989 18.451 -1.463 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.459 16.382 -2.979 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -7.204 16.251 -3.087 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.842 18.983 -3.461 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.393 18.341 -4.209 1.00 0.00 H new ATOM 227 N ALA A 15 -8.648 16.729 -0.570 1.00 0.00 N ATOM 228 CA ALA A 15 -10.033 16.889 -0.122 1.00 0.00 C ATOM 229 C ALA A 15 -10.208 18.047 0.881 1.00 0.00 C ATOM 230 O ALA A 15 -10.950 18.989 0.646 1.00 0.00 O ATOM 231 CB ALA A 15 -10.542 15.587 0.502 1.00 0.00 C ATOM 0 H ALA A 15 -8.262 15.791 -0.464 1.00 0.00 H new ATOM 0 HA ALA A 15 -10.621 17.134 -1.007 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.573 15.720 0.831 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.497 14.787 -0.237 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -9.919 15.326 1.357 1.00 0.00 H new ATOM 237 N ILE A 16 -9.486 17.942 2.014 1.00 0.00 N ATOM 238 CA ILE A 16 -9.593 18.980 3.039 1.00 0.00 C ATOM 239 C ILE A 16 -9.140 20.338 2.475 1.00 0.00 C ATOM 240 O ILE A 16 -9.584 21.394 2.900 1.00 0.00 O ATOM 241 CB ILE A 16 -8.816 18.629 4.329 1.00 0.00 C ATOM 242 CG1 ILE A 16 -7.286 18.653 4.113 1.00 0.00 C ATOM 243 CG2 ILE A 16 -9.338 17.311 4.932 1.00 0.00 C ATOM 244 CD1 ILE A 16 -6.452 18.281 5.338 1.00 0.00 C ATOM 0 H ILE A 16 -8.847 17.177 2.232 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.644 19.045 3.321 1.00 0.00 H new ATOM 0 HB ILE A 16 -9.005 19.407 5.069 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.038 17.967 3.303 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.997 19.652 3.785 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -8.780 17.080 5.839 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.396 17.415 5.174 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.208 16.504 4.211 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.393 18.327 5.085 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.663 18.980 6.147 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.705 17.270 5.657 1.00 0.00 H new ATOM 256 N LYS A 17 -8.186 20.259 1.530 1.00 0.00 N ATOM 257 CA LYS A 17 -7.622 21.485 1.009 1.00 0.00 C ATOM 258 C LYS A 17 -8.607 22.184 0.059 1.00 0.00 C ATOM 259 O LYS A 17 -8.672 23.405 0.043 1.00 0.00 O ATOM 260 CB LYS A 17 -6.257 21.207 0.362 1.00 0.00 C ATOM 261 CG LYS A 17 -5.463 22.461 -0.047 1.00 0.00 C ATOM 262 CD LYS A 17 -5.022 23.378 1.119 1.00 0.00 C ATOM 263 CE LYS A 17 -6.114 24.370 1.568 1.00 0.00 C ATOM 264 NZ LYS A 17 -5.687 25.726 1.926 1.00 0.00 N1+ ATOM 0 H LYS A 17 -7.813 19.395 1.136 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.450 22.179 1.831 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.654 20.625 1.058 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.410 20.588 -0.522 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.575 22.145 -0.594 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.071 23.046 -0.737 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.733 22.759 1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.137 23.937 0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.848 24.449 0.766 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.627 23.940 2.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.707 25.835 2.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.720 25.888 1.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.331 26.418 1.493 1.00 0.00 H new ATOM 278 N LEU A 18 -9.363 21.393 -0.708 1.00 0.00 N ATOM 279 CA LEU A 18 -10.337 21.975 -1.617 1.00 0.00 C ATOM 280 C LEU A 18 -11.504 22.524 -0.810 1.00 0.00 C ATOM 281 O LEU A 18 -11.907 23.661 -0.986 1.00 0.00 O ATOM 282 CB LEU A 18 -10.843 20.953 -2.649 1.00 0.00 C ATOM 283 CG LEU A 18 -9.842 20.613 -3.769 1.00 0.00 C ATOM 284 CD1 LEU A 18 -10.541 19.775 -4.847 1.00 0.00 C ATOM 285 CD2 LEU A 18 -9.192 21.858 -4.399 1.00 0.00 C ATOM 0 H LEU A 18 -9.318 20.374 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.851 22.778 -2.170 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -11.109 20.033 -2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.756 21.338 -3.102 1.00 0.00 H new ATOM 0 HG LEU A 18 -9.033 20.041 -3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -9.831 19.535 -5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -10.916 18.852 -4.404 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.373 20.341 -5.265 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.498 21.550 -5.181 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.965 22.493 -4.831 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.652 22.414 -3.632 1.00 0.00 H new ATOM 297 N ILE A 19 -12.005 21.684 0.116 1.00 0.00 N ATOM 298 CA ILE A 19 -13.151 22.173 0.884 1.00 0.00 C ATOM 299 C ILE A 19 -12.747 23.414 1.685 1.00 0.00 C ATOM 300 O ILE A 19 -13.480 24.384 1.755 1.00 0.00 O ATOM 301 CB ILE A 19 -13.782 21.100 1.792 1.00 0.00 C ATOM 302 CG1 ILE A 19 -15.069 21.617 2.461 1.00 0.00 C ATOM 303 CG2 ILE A 19 -12.802 20.583 2.848 1.00 0.00 C ATOM 304 CD1 ILE A 19 -15.983 20.483 2.931 1.00 0.00 C ATOM 0 H ILE A 19 -11.668 20.746 0.335 1.00 0.00 H new ATOM 0 HA ILE A 19 -13.928 22.441 0.168 1.00 0.00 H new ATOM 0 HB ILE A 19 -14.041 20.261 1.146 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -14.805 22.243 3.313 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -15.612 22.248 1.757 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -13.294 19.829 3.463 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -11.936 20.141 2.355 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -12.477 21.410 3.479 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -16.875 20.903 3.395 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -16.272 19.871 2.077 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -15.453 19.866 3.657 1.00 0.00 H new ATOM 316 N ASN A 20 -11.530 23.357 2.251 1.00 0.00 N ATOM 317 CA ASN A 20 -11.091 24.503 3.037 1.00 0.00 C ATOM 318 C ASN A 20 -10.893 25.714 2.129 1.00 0.00 C ATOM 319 O ASN A 20 -11.291 26.813 2.470 1.00 0.00 O ATOM 320 CB ASN A 20 -9.805 24.227 3.835 1.00 0.00 C ATOM 321 CG ASN A 20 -10.115 23.454 5.127 1.00 0.00 C ATOM 322 OD1 ASN A 20 -11.150 23.633 5.754 1.00 0.00 O ATOM 323 ND2 ASN A 20 -9.138 22.648 5.536 1.00 0.00 N ATOM 0 H ASN A 20 -10.874 22.579 2.183 1.00 0.00 H new ATOM 0 HA ASN A 20 -11.877 24.707 3.765 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -9.108 23.655 3.223 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.315 25.169 4.079 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.231 22.140 6.416 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.297 22.538 4.970 1.00 0.00 H new ATOM 330 N ASN A 21 -10.255 25.499 0.970 1.00 0.00 N ATOM 331 CA ASN A 21 -10.006 26.679 0.131 1.00 0.00 C ATOM 332 C ASN A 21 -11.289 27.171 -0.554 1.00 0.00 C ATOM 333 O ASN A 21 -11.359 28.317 -0.958 1.00 0.00 O ATOM 334 CB ASN A 21 -8.958 26.418 -0.962 1.00 0.00 C ATOM 335 CG ASN A 21 -7.515 26.654 -0.512 1.00 0.00 C ATOM 336 OD1 ASN A 21 -7.199 27.128 0.580 1.00 0.00 O ATOM 337 ND2 ASN A 21 -6.627 26.325 -1.450 1.00 0.00 N ATOM 0 H ASN A 21 -9.926 24.602 0.613 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.629 27.440 0.815 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.056 25.388 -1.306 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.171 27.061 -1.816 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.631 26.463 -1.280 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.944 25.936 -2.338 1.00 0.00 H new ATOM 344 N HIS A 22 -12.284 26.289 -0.677 1.00 0.00 N ATOM 345 CA HIS A 22 -13.544 26.655 -1.317 1.00 0.00 C ATOM 346 C HIS A 22 -14.349 27.493 -0.316 1.00 0.00 C ATOM 347 O HIS A 22 -14.776 28.604 -0.582 1.00 0.00 O ATOM 348 CB HIS A 22 -14.267 25.359 -1.741 1.00 0.00 C ATOM 349 CG HIS A 22 -15.661 25.608 -2.285 1.00 0.00 C ATOM 350 ND1 HIS A 22 -16.783 25.446 -1.551 1.00 0.00 N ATOM 351 CD2 HIS A 22 -16.047 25.993 -3.585 1.00 0.00 C ATOM 352 CE1 HIS A 22 -17.814 25.718 -2.370 1.00 0.00 C ATOM 353 NE2 HIS A 22 -17.401 26.052 -3.606 1.00 0.00 N ATOM 0 H HIS A 22 -12.240 25.326 -0.344 1.00 0.00 H new ATOM 0 HA HIS A 22 -13.401 27.254 -2.216 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -13.673 24.850 -2.500 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -14.332 24.689 -0.884 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -15.385 26.203 -4.412 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -18.851 25.674 -2.071 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -17.990 26.300 -4.401 1.00 0.00 H new ATOM 361 N VAL A 23 -14.495 26.890 0.876 1.00 0.00 N ATOM 362 CA VAL A 23 -15.291 27.576 1.889 1.00 0.00 C ATOM 363 C VAL A 23 -14.553 28.795 2.468 1.00 0.00 C ATOM 364 O VAL A 23 -15.142 29.586 3.178 1.00 0.00 O ATOM 365 CB VAL A 23 -15.693 26.634 3.040 1.00 0.00 C ATOM 366 CG1 VAL A 23 -16.415 25.376 2.532 1.00 0.00 C ATOM 367 CG2 VAL A 23 -14.517 26.298 3.973 1.00 0.00 C ATOM 0 H VAL A 23 -14.099 25.989 1.145 1.00 0.00 H new ATOM 0 HA VAL A 23 -16.194 27.917 1.382 1.00 0.00 H new ATOM 0 HB VAL A 23 -16.411 27.184 3.649 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.679 24.742 3.378 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -17.321 25.666 1.999 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -15.758 24.827 1.858 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -14.859 25.631 4.765 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.728 25.808 3.402 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.129 27.216 4.414 1.00 0.00 H new ATOM 377 N GLN A 24 -13.249 28.925 2.193 1.00 0.00 N ATOM 378 CA GLN A 24 -12.557 30.120 2.653 1.00 0.00 C ATOM 379 C GLN A 24 -13.087 31.341 1.877 1.00 0.00 C ATOM 380 CB GLN A 24 -11.058 29.824 2.533 1.00 0.00 C ATOM 381 CG GLN A 24 -10.119 30.979 2.890 1.00 0.00 C ATOM 382 CD GLN A 24 -8.716 30.427 3.140 1.00 0.00 C ATOM 383 OE1 GLN A 24 -7.889 30.293 2.250 1.00 0.00 O ATOM 384 NE2 GLN A 24 -8.493 30.086 4.411 1.00 0.00 N ATOM 0 H GLN A 24 -12.681 28.251 1.680 1.00 0.00 H new ATOM 0 HA GLN A 24 -12.741 30.377 3.696 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.822 28.977 3.177 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.849 29.514 1.509 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.097 31.709 2.081 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.482 31.498 3.777 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.223 30.221 5.111 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.593 29.690 4.682 1.00 0.00 H new TER 393 GLN A 24