USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 LYS N :NH3+ -179:sc= -1.24 (180deg=-1.24) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0188 X(o=-0.019,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HE2:sc= -4.68! K(o=-4.7!,f=-2.8) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 1.778 1.290 -2.013 1.00 0.00 C ATOM 4 O LYS A 1 2.510 1.650 -2.934 1.00 0.00 O ATOM 5 CB LYS A 1 1.783 -1.272 -2.045 1.00 0.00 C ATOM 6 CG LYS A 1 0.276 -1.500 -2.184 1.00 0.00 C ATOM 7 CD LYS A 1 -0.122 -1.653 -3.653 1.00 0.00 C ATOM 8 CE LYS A 1 -1.562 -2.155 -3.782 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.581 -3.551 -4.274 1.00 0.00 N ATOM 0 H1 LYS A 1 1.537 -0.868 0.532 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.595 0.829 0.567 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.307 0.039 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 1 3.144 -0.014 -1.045 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.236 -1.195 -3.034 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.240 -2.129 -1.551 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.013 -2.393 -1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.264 -0.663 -1.742 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.020 -0.695 -4.163 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.555 -2.350 -4.146 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.062 -2.097 -2.815 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.117 -1.514 -4.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.565 -3.877 -4.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.122 -3.597 -5.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.069 -4.162 -3.606 1.00 0.00 H new ATOM 23 N ASN A 2 0.704 1.950 -1.606 1.00 0.00 N ATOM 24 CA ASN A 2 0.302 3.193 -2.244 1.00 0.00 C ATOM 25 C ASN A 2 0.191 4.292 -1.185 1.00 0.00 C ATOM 26 O ASN A 2 -0.517 5.278 -1.381 1.00 0.00 O ATOM 27 CB ASN A 2 -1.062 3.048 -2.921 1.00 0.00 C ATOM 28 CG ASN A 2 -0.914 2.959 -4.441 1.00 0.00 C ATOM 29 OD1 ASN A 2 -0.188 2.135 -4.972 1.00 0.00 O ATOM 30 ND2 ASN A 2 -1.639 3.852 -5.108 1.00 0.00 N ATOM 0 H ASN A 2 0.099 1.648 -0.842 1.00 0.00 H new ATOM 0 HA ASN A 2 1.051 3.445 -2.994 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.564 2.155 -2.548 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -1.692 3.899 -2.663 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -1.608 3.875 -6.127 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -2.226 4.514 -4.600 1.00 0.00 H new ATOM 37 N LEU A 3 0.902 4.085 -0.086 1.00 0.00 N ATOM 38 CA LEU A 3 0.892 5.046 1.003 1.00 0.00 C ATOM 39 C LEU A 3 -0.383 4.861 1.829 1.00 0.00 C ATOM 40 O LEU A 3 -0.768 5.747 2.591 1.00 0.00 O ATOM 41 CB LEU A 3 1.076 6.466 0.467 1.00 0.00 C ATOM 42 CG LEU A 3 2.429 6.769 -0.181 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.545 6.788 0.864 1.00 0.00 C ATOM 44 CD2 LEU A 3 2.724 5.787 -1.317 1.00 0.00 C ATOM 0 H LEU A 3 1.489 3.266 0.073 1.00 0.00 H new ATOM 0 HA LEU A 3 1.735 4.871 1.672 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.293 6.661 -0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.924 7.166 1.289 1.00 0.00 H new ATOM 0 HG LEU A 3 2.382 7.766 -0.620 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.496 7.005 0.377 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.334 7.556 1.608 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.602 5.816 1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.691 6.024 -1.761 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.745 4.771 -0.923 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.947 5.866 -2.077 1.00 0.00 H new ATOM 56 N ARG A 4 -1.003 3.704 1.651 1.00 0.00 N ATOM 57 CA ARG A 4 -2.226 3.391 2.370 1.00 0.00 C ATOM 58 C ARG A 4 -2.062 3.705 3.858 1.00 0.00 C ATOM 59 O ARG A 4 -2.919 4.352 4.458 1.00 0.00 O ATOM 60 CB ARG A 4 -2.601 1.917 2.205 1.00 0.00 C ATOM 61 CG ARG A 4 -2.641 1.523 0.727 1.00 0.00 C ATOM 62 CD ARG A 4 -3.172 0.098 0.554 1.00 0.00 C ATOM 63 NE ARG A 4 -2.090 -0.879 0.809 1.00 0.00 N ATOM 64 CZ ARG A 4 -1.766 -1.340 2.025 1.00 0.00 C ATOM 65 NH1 ARG A 4 -2.437 -0.915 3.104 1.00 0.00 N ATOM 66 NH2 ARG A 4 -0.770 -2.226 2.162 1.00 0.00 N ATOM 0 H ARG A 4 -0.681 2.971 1.019 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.023 4.005 1.951 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.879 1.293 2.732 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.574 1.732 2.661 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.274 2.220 0.178 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.641 1.597 0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.000 -0.076 1.241 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.562 -0.034 -0.455 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.558 -1.223 0.010 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.195 -0.240 3.000 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.190 -1.266 4.029 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.259 -2.549 1.341 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.523 -2.577 3.087 1.00 0.00 H new ATOM 80 N ARG A 5 -0.955 3.233 4.411 1.00 0.00 N ATOM 81 CA ARG A 5 -0.667 3.455 5.818 1.00 0.00 C ATOM 82 C ARG A 5 -0.465 4.948 6.089 1.00 0.00 C ATOM 83 O ARG A 5 -0.764 5.430 7.180 1.00 0.00 O ATOM 84 CB ARG A 5 0.585 2.691 6.252 1.00 0.00 C ATOM 85 CG ARG A 5 0.487 1.214 5.866 1.00 0.00 C ATOM 86 CD ARG A 5 0.613 0.315 7.098 1.00 0.00 C ATOM 87 NE ARG A 5 0.880 -1.080 6.681 1.00 0.00 N ATOM 88 CZ ARG A 5 -0.071 -1.946 6.303 1.00 0.00 C ATOM 89 NH1 ARG A 5 -1.355 -1.565 6.286 1.00 0.00 N ATOM 90 NH2 ARG A 5 0.264 -3.192 5.942 1.00 0.00 N ATOM 0 H ARG A 5 -0.246 2.697 3.910 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.518 3.089 6.392 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.465 3.134 5.787 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.715 2.781 7.331 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.466 1.026 5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.272 0.969 5.151 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.419 0.673 7.738 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.304 0.359 7.686 1.00 0.00 H new ATOM 0 HE ARG A 5 1.848 -1.402 6.681 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.609 -0.616 6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.079 -2.224 5.998 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.242 -3.481 5.955 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.459 -3.851 5.654 1.00 0.00 H new ATOM 104 N ILE A 6 0.041 5.637 5.077 1.00 0.00 N ATOM 105 CA ILE A 6 0.287 7.064 5.192 1.00 0.00 C ATOM 106 C ILE A 6 -1.007 7.826 4.896 1.00 0.00 C ATOM 107 O ILE A 6 -1.348 8.774 5.601 1.00 0.00 O ATOM 108 CB ILE A 6 1.462 7.479 4.304 1.00 0.00 C ATOM 109 CG1 ILE A 6 2.692 6.612 4.581 1.00 0.00 C ATOM 110 CG2 ILE A 6 1.765 8.971 4.458 1.00 0.00 C ATOM 111 CD1 ILE A 6 3.784 7.420 5.285 1.00 0.00 C ATOM 0 H ILE A 6 0.287 5.233 4.173 1.00 0.00 H new ATOM 0 HA ILE A 6 0.582 7.319 6.210 1.00 0.00 H new ATOM 0 HB ILE A 6 1.180 7.314 3.264 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.409 5.760 5.199 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.078 6.212 3.644 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.604 9.240 3.816 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.888 9.552 4.171 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.019 9.185 5.496 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.647 6.781 5.470 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.081 8.257 4.654 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.402 7.798 6.233 1.00 0.00 H new ATOM 123 N ILE A 7 -1.692 7.381 3.853 1.00 0.00 N ATOM 124 CA ILE A 7 -2.940 8.009 3.455 1.00 0.00 C ATOM 125 C ILE A 7 -3.931 7.946 4.620 1.00 0.00 C ATOM 126 O ILE A 7 -4.459 8.972 5.046 1.00 0.00 O ATOM 127 CB ILE A 7 -3.468 7.380 2.164 1.00 0.00 C ATOM 128 CG1 ILE A 7 -2.423 7.456 1.050 1.00 0.00 C ATOM 129 CG2 ILE A 7 -4.797 8.016 1.748 1.00 0.00 C ATOM 130 CD1 ILE A 7 -3.090 7.509 -0.326 1.00 0.00 C ATOM 0 H ILE A 7 -1.406 6.593 3.272 1.00 0.00 H new ATOM 0 HA ILE A 7 -2.781 9.063 3.227 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.661 6.324 2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.800 8.340 1.190 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -1.764 6.590 1.105 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.151 7.551 0.828 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.534 7.867 2.537 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.653 9.084 1.583 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.324 7.563 -1.100 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.692 6.613 -0.473 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.729 8.390 -0.387 1.00 0.00 H new ATOM 142 N ARG A 8 -4.154 6.732 5.101 1.00 0.00 N ATOM 143 CA ARG A 8 -5.072 6.523 6.207 1.00 0.00 C ATOM 144 C ARG A 8 -4.476 7.076 7.504 1.00 0.00 C ATOM 145 O ARG A 8 -5.203 7.356 8.455 1.00 0.00 O ATOM 146 CB ARG A 8 -5.383 5.036 6.391 1.00 0.00 C ATOM 147 CG ARG A 8 -4.275 4.338 7.183 1.00 0.00 C ATOM 148 CD ARG A 8 -4.857 3.536 8.349 1.00 0.00 C ATOM 149 NE ARG A 8 -5.806 2.519 7.840 1.00 0.00 N ATOM 150 CZ ARG A 8 -6.524 1.703 8.624 1.00 0.00 C ATOM 151 NH1 ARG A 8 -6.405 1.779 9.957 1.00 0.00 N ATOM 152 NH2 ARG A 8 -7.360 0.811 8.075 1.00 0.00 N ATOM 0 H ARG A 8 -3.715 5.883 4.745 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.997 7.050 5.974 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.334 4.921 6.911 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.493 4.560 5.416 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.715 3.674 6.524 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.572 5.079 7.562 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.054 3.051 8.904 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.366 4.205 9.043 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.920 2.434 6.830 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.768 2.458 10.374 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.951 1.158 10.554 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.450 0.753 7.061 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.907 0.190 8.672 1.00 0.00 H new ATOM 166 N LYS A 9 -3.158 7.216 7.499 1.00 0.00 N ATOM 167 CA LYS A 9 -2.456 7.730 8.662 1.00 0.00 C ATOM 168 C LYS A 9 -3.079 9.064 9.080 1.00 0.00 C ATOM 169 O LYS A 9 -3.624 9.183 10.176 1.00 0.00 O ATOM 170 CB LYS A 9 -0.953 7.812 8.389 1.00 0.00 C ATOM 171 CG LYS A 9 -0.191 6.755 9.191 1.00 0.00 C ATOM 172 CD LYS A 9 0.239 7.305 10.552 1.00 0.00 C ATOM 173 CE LYS A 9 0.794 6.192 11.443 1.00 0.00 C ATOM 174 NZ LYS A 9 2.244 6.384 11.669 1.00 0.00 N ATOM 0 H LYS A 9 -2.558 6.982 6.708 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.566 7.048 9.505 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.765 7.671 7.325 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.586 8.805 8.649 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.821 5.876 9.332 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.687 6.432 8.632 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.996 8.077 10.414 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.612 7.778 11.042 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.269 6.186 12.398 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.618 5.223 10.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.605 5.620 12.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.743 6.367 10.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 2.405 7.300 12.134 1.00 0.00 H new ATOM 188 N GLY A 10 -2.977 10.035 8.184 1.00 0.00 N ATOM 189 CA GLY A 10 -3.523 11.355 8.445 1.00 0.00 C ATOM 190 C GLY A 10 -4.959 11.262 8.964 1.00 0.00 C ATOM 191 O GLY A 10 -5.401 12.112 9.736 1.00 0.00 O ATOM 0 H GLY A 10 -2.524 9.933 7.276 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.901 11.872 9.176 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.501 11.949 7.531 1.00 0.00 H new ATOM 195 N ILE A 11 -5.648 10.221 8.520 1.00 0.00 N ATOM 196 CA ILE A 11 -7.025 10.005 8.930 1.00 0.00 C ATOM 197 C ILE A 11 -7.044 9.289 10.282 1.00 0.00 C ATOM 198 O ILE A 11 -7.501 9.849 11.278 1.00 0.00 O ATOM 199 CB ILE A 11 -7.802 9.271 7.835 1.00 0.00 C ATOM 200 CG1 ILE A 11 -7.326 9.699 6.445 1.00 0.00 C ATOM 201 CG2 ILE A 11 -9.310 9.463 8.009 1.00 0.00 C ATOM 202 CD1 ILE A 11 -8.273 9.184 5.359 1.00 0.00 C ATOM 0 H ILE A 11 -5.278 9.518 7.880 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.535 10.959 9.066 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.601 8.204 7.930 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.267 10.786 6.396 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.321 9.317 6.267 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.838 8.931 7.218 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.617 9.070 8.978 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.550 10.525 7.955 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.912 9.502 4.381 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.311 8.095 5.396 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.272 9.587 5.526 1.00 0.00 H new ATOM 214 N HIS A 12 -6.542 8.063 10.274 1.00 0.00 N ATOM 215 CA HIS A 12 -6.496 7.265 11.487 1.00 0.00 C ATOM 216 C HIS A 12 -7.594 7.727 12.447 1.00 0.00 C ATOM 217 O HIS A 12 -7.313 8.382 13.450 1.00 0.00 O ATOM 218 CB HIS A 12 -5.102 7.313 12.115 1.00 0.00 C ATOM 219 CG HIS A 12 -4.255 6.096 11.824 1.00 0.00 C ATOM 220 ND1 HIS A 12 -3.593 5.390 12.813 1.00 0.00 N ATOM 221 CD2 HIS A 12 -3.971 5.470 10.647 1.00 0.00 C ATOM 222 CE1 HIS A 12 -2.942 4.385 12.244 1.00 0.00 C ATOM 223 NE2 HIS A 12 -3.177 4.437 10.902 1.00 0.00 N ATOM 0 H HIS A 12 -6.163 7.603 9.446 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.688 6.219 11.246 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -4.582 8.200 11.753 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.205 7.422 13.195 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -3.604 5.606 13.810 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.331 5.764 9.672 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.333 3.654 12.754 1.00 0.00 H new ATOM 232 N ILE A 13 -8.823 7.366 12.106 1.00 0.00 N ATOM 233 CA ILE A 13 -9.965 7.735 12.925 1.00 0.00 C ATOM 234 C ILE A 13 -10.656 6.466 13.430 1.00 0.00 C ATOM 235 O ILE A 13 -10.938 6.342 14.621 1.00 0.00 O ATOM 236 CB ILE A 13 -10.895 8.676 12.156 1.00 0.00 C ATOM 237 CG1 ILE A 13 -10.433 8.838 10.706 1.00 0.00 C ATOM 238 CG2 ILE A 13 -11.025 10.023 12.870 1.00 0.00 C ATOM 239 CD1 ILE A 13 -11.467 9.612 9.885 1.00 0.00 C ATOM 0 H ILE A 13 -9.052 6.822 11.274 1.00 0.00 H new ATOM 0 HA ILE A 13 -9.639 8.293 13.803 1.00 0.00 H new ATOM 0 HB ILE A 13 -11.889 8.229 12.130 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -9.477 9.362 10.681 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -10.270 7.857 10.261 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -11.691 10.673 12.303 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -11.433 9.868 13.869 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -10.043 10.490 12.948 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -11.115 9.713 8.859 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -12.414 9.073 9.892 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.609 10.602 10.319 1.00 0.00 H new ATOM 251 N ILE A 14 -10.907 5.557 12.500 1.00 0.00 N ATOM 252 CA ILE A 14 -11.559 4.303 12.836 1.00 0.00 C ATOM 253 C ILE A 14 -10.811 3.639 13.994 1.00 0.00 C ATOM 254 O ILE A 14 -11.361 2.778 14.680 1.00 0.00 O ATOM 255 CB ILE A 14 -11.685 3.416 11.596 1.00 0.00 C ATOM 256 CG1 ILE A 14 -12.451 4.134 10.483 1.00 0.00 C ATOM 257 CG2 ILE A 14 -12.316 2.067 11.949 1.00 0.00 C ATOM 258 CD1 ILE A 14 -13.922 3.714 10.471 1.00 0.00 C ATOM 0 H ILE A 14 -10.671 5.664 11.514 1.00 0.00 H new ATOM 0 HA ILE A 14 -12.579 4.483 13.176 1.00 0.00 H new ATOM 0 HB ILE A 14 -10.683 3.214 11.217 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -12.378 5.212 10.624 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -11.996 3.907 9.519 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -12.394 1.456 11.050 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -11.694 1.555 12.683 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -13.310 2.228 12.366 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -14.444 4.239 9.671 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -13.992 2.639 10.306 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -14.380 3.965 11.428 1.00 0.00 H new ATOM 270 N LYS A 15 -9.570 4.064 14.176 1.00 0.00 N ATOM 271 CA LYS A 15 -8.741 3.522 15.239 1.00 0.00 C ATOM 272 C LYS A 15 -9.077 4.229 16.553 1.00 0.00 C ATOM 273 O LYS A 15 -8.960 3.641 17.627 1.00 0.00 O ATOM 274 CB LYS A 15 -7.262 3.601 14.859 1.00 0.00 C ATOM 275 CG LYS A 15 -6.537 4.658 15.694 1.00 0.00 C ATOM 276 CD LYS A 15 -5.100 4.227 15.997 1.00 0.00 C ATOM 277 CE LYS A 15 -5.065 3.190 17.122 1.00 0.00 C ATOM 278 NZ LYS A 15 -3.954 2.235 16.910 1.00 0.00 N ATOM 0 H LYS A 15 -9.118 4.778 13.605 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.952 2.463 15.384 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.792 2.629 15.009 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.167 3.841 13.800 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -6.530 5.608 15.159 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.076 4.822 16.627 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.644 3.810 15.099 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.508 5.097 16.281 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.944 3.690 18.083 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.013 2.653 17.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.944 1.538 17.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.086 1.745 16.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.051 2.750 16.897 1.00 0.00 H new ATOM 292 N LYS A 16 -9.489 5.482 16.425 1.00 0.00 N ATOM 293 CA LYS A 16 -9.843 6.277 17.589 1.00 0.00 C ATOM 294 C LYS A 16 -11.334 6.105 17.885 1.00 0.00 C ATOM 295 O LYS A 16 -11.988 7.033 18.358 1.00 0.00 O ATOM 296 CB LYS A 16 -9.419 7.733 17.393 1.00 0.00 C ATOM 297 CG LYS A 16 -8.159 7.826 16.529 1.00 0.00 C ATOM 298 CD LYS A 16 -8.040 9.206 15.880 1.00 0.00 C ATOM 299 CE LYS A 16 -6.575 9.570 15.630 1.00 0.00 C ATOM 300 NZ LYS A 16 -5.996 10.239 16.817 1.00 0.00 N ATOM 0 H LYS A 16 -9.586 5.966 15.533 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.301 5.927 18.468 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.229 8.291 16.923 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.234 8.195 18.363 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.279 7.631 17.141 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.186 7.058 15.756 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.587 9.217 14.937 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.500 9.956 16.524 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.005 8.670 15.399 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.500 10.226 14.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.002 10.479 16.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.529 11.108 17.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.050 9.600 17.636 1.00 0.00 H new ATOM 314 N TYR A 17 -11.829 4.911 17.592 1.00 0.00 N ATOM 315 CA TYR A 17 -13.231 4.606 17.820 1.00 0.00 C ATOM 316 C TYR A 17 -13.386 3.331 18.652 1.00 0.00 C ATOM 317 O TYR A 17 -12.397 2.686 18.996 1.00 0.00 O ATOM 318 CB TYR A 17 -13.843 4.376 16.437 1.00 0.00 C ATOM 319 CG TYR A 17 -14.567 5.597 15.867 1.00 0.00 C ATOM 320 CD1 TYR A 17 -13.908 6.805 15.764 1.00 0.00 C ATOM 321 CD2 TYR A 17 -15.880 5.491 15.455 1.00 0.00 C ATOM 322 CE1 TYR A 17 -14.589 7.954 15.227 1.00 0.00 C ATOM 323 CE2 TYR A 17 -16.562 6.640 14.918 1.00 0.00 C ATOM 324 CZ TYR A 17 -15.883 7.815 14.831 1.00 0.00 C ATOM 325 OH TYR A 17 -16.527 8.900 14.323 1.00 0.00 O ATOM 0 H TYR A 17 -11.284 4.144 17.199 1.00 0.00 H new ATOM 0 HA TYR A 17 -13.717 5.417 18.362 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -13.054 4.079 15.746 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -14.545 3.544 16.495 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -12.881 6.888 16.086 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -16.396 4.546 15.535 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -14.084 8.905 15.140 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -17.589 6.570 14.592 1.00 0.00 H new ATOM 0 HH TYR A 17 -17.444 8.653 14.081 1.00 0.00 H new ATOM 335 N GLY A 18 -14.636 3.005 18.949 1.00 0.00 N ATOM 336 CA GLY A 18 -14.933 1.819 19.734 1.00 0.00 C ATOM 337 C GLY A 18 -16.028 2.103 20.764 1.00 0.00 C ATOM 338 O GLY A 18 -15.995 3.127 21.443 1.00 0.00 O ATOM 0 H GLY A 18 -15.454 3.541 18.660 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.250 1.012 19.074 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -14.030 1.479 20.242 1.00 0.00 H new TER 342 GLY A 18