USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 246 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 12 ASN : amide:sc= -0.162 K(o=-0.16,f=-1.1) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0.0536 X(o=0.054,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.420 -1.615 6.873 1.00 0.00 N ATOM 2 CA LYS A 1 -19.699 -0.157 6.959 1.00 0.00 C ATOM 3 C LYS A 1 -19.083 0.592 5.781 1.00 0.00 C ATOM 4 O LYS A 1 -17.938 0.344 5.405 1.00 0.00 O ATOM 5 CB LYS A 1 -19.129 0.371 8.277 1.00 0.00 C ATOM 6 CG LYS A 1 -20.048 0.153 9.466 1.00 0.00 C ATOM 7 CD LYS A 1 -21.277 1.046 9.392 1.00 0.00 C ATOM 8 CE LYS A 1 -22.283 0.700 10.478 1.00 0.00 C ATOM 9 NZ LYS A 1 -22.136 1.580 11.670 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.850 -2.099 7.686 1.00 0.00 H new ATOM 0 H2 LYS A 1 -19.822 -1.994 5.992 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.392 -1.773 6.880 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.776 0.005 6.924 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.174 -0.117 8.472 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -18.927 1.437 8.175 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -20.358 -0.892 9.501 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -19.505 0.356 10.389 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.977 2.089 9.492 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -21.746 0.941 8.414 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -23.294 0.793 10.080 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.152 -0.340 10.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -22.839 1.313 12.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -21.180 1.472 12.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -22.286 2.571 11.391 1.00 0.00 H new ATOM 25 N ARG A 2 -19.851 1.510 5.204 1.00 0.00 N ATOM 26 CA ARG A 2 -19.380 2.296 4.070 1.00 0.00 C ATOM 27 C ARG A 2 -18.441 3.407 4.527 1.00 0.00 C ATOM 28 O ARG A 2 -18.736 4.129 5.481 1.00 0.00 O ATOM 29 CB ARG A 2 -20.563 2.895 3.308 1.00 0.00 C ATOM 30 CG ARG A 2 -20.191 3.443 1.940 1.00 0.00 C ATOM 31 CD ARG A 2 -21.052 4.640 1.567 1.00 0.00 C ATOM 32 NE ARG A 2 -20.246 5.770 1.110 1.00 0.00 N ATOM 33 CZ ARG A 2 -19.602 6.601 1.927 1.00 0.00 C ATOM 34 NH1 ARG A 2 -19.660 6.426 3.242 1.00 0.00 N ATOM 35 NH2 ARG A 2 -18.897 7.606 1.430 1.00 0.00 N ATOM 0 H ARG A 2 -20.802 1.728 5.503 1.00 0.00 H new ATOM 0 HA ARG A 2 -18.829 1.630 3.406 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -21.331 2.131 3.188 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -21.001 3.696 3.904 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -19.140 3.734 1.937 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -20.308 2.661 1.189 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -21.752 4.353 0.783 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -21.646 4.943 2.429 1.00 0.00 H new ATOM 0 HE ARG A 2 -20.172 5.932 0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -20.200 5.652 3.630 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -19.165 7.065 3.864 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -18.847 7.744 0.421 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -18.404 8.242 2.057 1.00 0.00 H new ATOM 49 N PHE A 3 -17.311 3.541 3.842 1.00 0.00 N ATOM 50 CA PHE A 3 -16.329 4.565 4.179 1.00 0.00 C ATOM 51 C PHE A 3 -15.353 4.780 3.025 1.00 0.00 C ATOM 52 O PHE A 3 -15.482 5.738 2.261 1.00 0.00 O ATOM 53 CB PHE A 3 -15.565 4.173 5.446 1.00 0.00 C ATOM 54 CG PHE A 3 -16.224 4.639 6.713 1.00 0.00 C ATOM 55 CD1 PHE A 3 -16.309 5.989 7.010 1.00 0.00 C ATOM 56 CD2 PHE A 3 -16.760 3.726 7.607 1.00 0.00 C ATOM 57 CE1 PHE A 3 -16.913 6.422 8.175 1.00 0.00 C ATOM 58 CE2 PHE A 3 -17.366 4.151 8.774 1.00 0.00 C ATOM 59 CZ PHE A 3 -17.443 5.500 9.058 1.00 0.00 C ATOM 0 H PHE A 3 -17.052 2.953 3.050 1.00 0.00 H new ATOM 0 HA PHE A 3 -16.860 5.499 4.361 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -15.462 3.088 5.477 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -14.558 4.587 5.396 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -15.898 6.713 6.322 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -16.703 2.670 7.389 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -16.971 7.478 8.395 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -17.779 3.429 9.463 1.00 0.00 H new ATOM 0 HZ PHE A 3 -17.917 5.834 9.969 1.00 0.00 H new ATOM 69 N TRP A 4 -14.379 3.886 2.902 1.00 0.00 N ATOM 70 CA TRP A 4 -13.384 3.975 1.845 1.00 0.00 C ATOM 71 C TRP A 4 -13.543 2.822 0.854 1.00 0.00 C ATOM 72 O TRP A 4 -13.749 1.678 1.255 1.00 0.00 O ATOM 73 CB TRP A 4 -11.978 3.957 2.448 1.00 0.00 C ATOM 74 CG TRP A 4 -11.449 5.309 2.791 1.00 0.00 C ATOM 75 CD1 TRP A 4 -12.088 6.478 2.600 1.00 0.00 C ATOM 76 CD2 TRP A 4 -10.181 5.626 3.379 1.00 0.00 C ATOM 77 NE1 TRP A 4 -11.310 7.527 3.030 1.00 0.00 N ATOM 78 CE2 TRP A 4 -10.130 7.027 3.513 1.00 0.00 C ATOM 79 CE3 TRP A 4 -9.089 4.867 3.803 1.00 0.00 C ATOM 80 CZ2 TRP A 4 -9.027 7.683 4.056 1.00 0.00 C ATOM 81 CZ3 TRP A 4 -7.995 5.518 4.342 1.00 0.00 C ATOM 82 CH2 TRP A 4 -7.972 6.913 4.463 1.00 0.00 C ATOM 0 H TRP A 4 -14.259 3.088 3.526 1.00 0.00 H new ATOM 0 HA TRP A 4 -13.532 4.913 1.309 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -11.987 3.342 3.348 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -11.297 3.480 1.743 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -13.073 6.578 2.169 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -11.569 8.513 2.995 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -9.099 3.791 3.712 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -9.006 8.759 4.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.145 4.942 4.675 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -7.102 7.392 4.887 1.00 0.00 H new ATOM 93 N PRO A 5 -13.453 3.108 -0.458 1.00 0.00 N ATOM 94 CA PRO A 5 -13.594 2.081 -1.497 1.00 0.00 C ATOM 95 C PRO A 5 -12.488 1.025 -1.424 1.00 0.00 C ATOM 96 O PRO A 5 -12.661 -0.016 -0.791 1.00 0.00 O ATOM 97 CB PRO A 5 -13.517 2.873 -2.809 1.00 0.00 C ATOM 98 CG PRO A 5 -12.827 4.145 -2.453 1.00 0.00 C ATOM 99 CD PRO A 5 -13.213 4.443 -1.031 1.00 0.00 C ATOM 0 HA PRO A 5 -14.522 1.519 -1.391 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -12.963 2.323 -3.570 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.511 3.063 -3.214 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.746 4.043 -2.550 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -13.132 4.953 -3.118 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -12.420 4.971 -0.501 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -14.104 5.069 -0.979 1.00 0.00 H new ATOM 107 N LEU A 6 -11.357 1.292 -2.071 1.00 0.00 N ATOM 108 CA LEU A 6 -10.241 0.362 -2.072 1.00 0.00 C ATOM 109 C LEU A 6 -8.967 1.053 -1.590 1.00 0.00 C ATOM 110 O LEU A 6 -7.892 0.875 -2.165 1.00 0.00 O ATOM 111 CB LEU A 6 -10.041 -0.199 -3.480 1.00 0.00 C ATOM 112 CG LEU A 6 -10.215 -1.714 -3.609 1.00 0.00 C ATOM 113 CD1 LEU A 6 -11.624 -2.049 -4.074 1.00 0.00 C ATOM 114 CD2 LEU A 6 -9.185 -2.291 -4.570 1.00 0.00 C ATOM 0 H LEU A 6 -11.193 2.148 -2.601 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.463 -0.458 -1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.746 0.290 -4.152 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.040 0.066 -3.820 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.059 -2.163 -2.628 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.731 -3.130 -4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -12.346 -1.670 -3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -11.806 -1.587 -5.044 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.325 -3.369 -4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.310 -1.836 -5.553 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.182 -2.081 -4.198 1.00 0.00 H new ATOM 126 N VAL A 7 -9.096 1.848 -0.532 1.00 0.00 N ATOM 127 CA VAL A 7 -7.956 2.569 0.025 1.00 0.00 C ATOM 128 C VAL A 7 -7.195 1.715 1.038 1.00 0.00 C ATOM 129 O VAL A 7 -5.968 1.632 0.986 1.00 0.00 O ATOM 130 CB VAL A 7 -8.388 3.888 0.697 1.00 0.00 C ATOM 131 CG1 VAL A 7 -7.183 4.778 0.948 1.00 0.00 C ATOM 132 CG2 VAL A 7 -9.423 4.609 -0.154 1.00 0.00 C ATOM 0 H VAL A 7 -9.977 2.009 -0.044 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.298 2.800 -0.813 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.844 3.651 1.658 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -7.507 5.704 1.423 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -6.480 4.262 1.602 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -6.696 5.007 0.000 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -9.715 5.537 0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -8.997 4.834 -1.132 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.299 3.973 -0.278 1.00 0.00 H new ATOM 142 N PRO A 8 -7.907 1.061 1.977 1.00 0.00 N ATOM 143 CA PRO A 8 -7.271 0.212 2.991 1.00 0.00 C ATOM 144 C PRO A 8 -6.482 -0.930 2.362 1.00 0.00 C ATOM 145 O PRO A 8 -5.486 -1.395 2.919 1.00 0.00 O ATOM 146 CB PRO A 8 -8.451 -0.339 3.802 1.00 0.00 C ATOM 147 CG PRO A 8 -9.581 0.591 3.526 1.00 0.00 C ATOM 148 CD PRO A 8 -9.373 1.085 2.124 1.00 0.00 C ATOM 0 HA PRO A 8 -6.553 0.768 3.594 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.696 -1.357 3.499 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.217 -0.370 4.866 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.539 0.081 3.622 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.588 1.419 4.235 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.862 0.442 1.393 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.776 2.088 1.986 1.00 0.00 H new ATOM 156 N VAL A 9 -6.935 -1.374 1.195 1.00 0.00 N ATOM 157 CA VAL A 9 -6.277 -2.460 0.479 1.00 0.00 C ATOM 158 C VAL A 9 -4.988 -1.983 -0.182 1.00 0.00 C ATOM 159 O VAL A 9 -4.006 -2.721 -0.254 1.00 0.00 O ATOM 160 CB VAL A 9 -7.196 -3.065 -0.601 1.00 0.00 C ATOM 161 CG1 VAL A 9 -8.116 -4.112 0.004 1.00 0.00 C ATOM 162 CG2 VAL A 9 -7.999 -1.982 -1.305 1.00 0.00 C ATOM 0 H VAL A 9 -7.757 -0.997 0.724 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.044 -3.226 1.219 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.566 -3.552 -1.346 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.756 -4.527 -0.774 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.519 -4.910 0.446 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.734 -3.652 0.775 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.638 -2.437 -2.062 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.616 -1.455 -0.577 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.319 -1.276 -1.782 1.00 0.00 H new ATOM 172 N ALA A 10 -5.001 -0.745 -0.665 1.00 0.00 N ATOM 173 CA ALA A 10 -3.834 -0.171 -1.324 1.00 0.00 C ATOM 174 C ALA A 10 -2.627 -0.156 -0.395 1.00 0.00 C ATOM 175 O ALA A 10 -1.504 -0.423 -0.821 1.00 0.00 O ATOM 176 CB ALA A 10 -4.140 1.236 -1.813 1.00 0.00 C ATOM 0 H ALA A 10 -5.806 -0.121 -0.612 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.592 -0.798 -2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.259 1.651 -2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.967 1.203 -2.522 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.414 1.864 -0.965 1.00 0.00 H new ATOM 182 N ILE A 11 -2.859 0.157 0.876 1.00 0.00 N ATOM 183 CA ILE A 11 -1.787 0.207 1.857 1.00 0.00 C ATOM 184 C ILE A 11 -1.544 -1.157 2.497 1.00 0.00 C ATOM 185 O ILE A 11 -1.004 -1.249 3.598 1.00 0.00 O ATOM 186 CB ILE A 11 -2.089 1.235 2.963 1.00 0.00 C ATOM 187 CG1 ILE A 11 -3.529 1.087 3.458 1.00 0.00 C ATOM 188 CG2 ILE A 11 -1.838 2.647 2.457 1.00 0.00 C ATOM 189 CD1 ILE A 11 -3.717 1.501 4.901 1.00 0.00 C ATOM 0 H ILE A 11 -3.782 0.380 1.249 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.888 0.509 1.320 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.420 1.046 3.802 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.185 1.687 2.828 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.839 0.048 3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.056 3.362 3.250 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.795 2.746 2.156 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.483 2.847 1.601 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.761 1.370 5.184 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.087 0.884 5.542 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.438 2.548 5.018 1.00 0.00 H new ATOM 201 N ASN A 12 -1.940 -2.216 1.797 1.00 0.00 N ATOM 202 CA ASN A 12 -1.756 -3.573 2.290 1.00 0.00 C ATOM 203 C ASN A 12 -0.795 -4.336 1.386 1.00 0.00 C ATOM 204 O ASN A 12 -0.029 -5.183 1.846 1.00 0.00 O ATOM 205 CB ASN A 12 -3.100 -4.296 2.360 1.00 0.00 C ATOM 206 CG ASN A 12 -2.973 -5.708 2.900 1.00 0.00 C ATOM 207 OD1 ASN A 12 -2.464 -6.602 2.222 1.00 0.00 O ATOM 208 ND2 ASN A 12 -3.436 -5.916 4.127 1.00 0.00 N ATOM 0 H ASN A 12 -2.391 -2.158 0.884 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.331 -3.526 3.293 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.782 -3.728 2.993 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.543 -4.330 1.365 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.378 -6.845 4.543 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.850 -5.146 4.653 1.00 0.00 H new ATOM 215 N THR A 13 -0.841 -4.023 0.093 1.00 0.00 N ATOM 216 CA THR A 13 0.024 -4.670 -0.886 1.00 0.00 C ATOM 217 C THR A 13 0.970 -3.662 -1.541 1.00 0.00 C ATOM 218 O THR A 13 1.962 -4.046 -2.160 1.00 0.00 O ATOM 219 CB THR A 13 -0.818 -5.364 -1.958 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.906 -6.055 -1.371 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.032 -6.360 -2.782 1.00 0.00 C ATOM 0 H THR A 13 -1.470 -3.323 -0.300 1.00 0.00 H new ATOM 0 HA THR A 13 0.625 -5.413 -0.362 1.00 0.00 H new ATOM 0 HB THR A 13 -1.165 -4.567 -2.615 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.434 -6.491 -2.073 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.688 -6.817 -3.524 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.787 -5.848 -3.288 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.372 -7.134 -2.129 1.00 0.00 H new ATOM 229 N VAL A 14 0.663 -2.373 -1.403 1.00 0.00 N ATOM 230 CA VAL A 14 1.493 -1.326 -1.983 1.00 0.00 C ATOM 231 C VAL A 14 2.337 -0.648 -0.911 1.00 0.00 C ATOM 232 O VAL A 14 3.456 -0.206 -1.172 1.00 0.00 O ATOM 233 CB VAL A 14 0.643 -0.261 -2.705 1.00 0.00 C ATOM 234 CG1 VAL A 14 1.521 0.635 -3.564 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.440 -0.919 -3.547 1.00 0.00 C ATOM 0 H VAL A 14 -0.153 -2.032 -0.895 1.00 0.00 H new ATOM 0 HA VAL A 14 2.146 -1.806 -2.712 1.00 0.00 H new ATOM 0 HB VAL A 14 0.159 0.359 -1.950 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.902 1.379 -4.065 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.255 1.138 -2.934 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.037 0.031 -4.310 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.029 -0.150 -4.048 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.022 -1.566 -4.293 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.090 -1.512 -2.904 1.00 0.00 H new ATOM 245 N ALA A 15 1.791 -0.574 0.298 1.00 0.00 N ATOM 246 CA ALA A 15 2.487 0.043 1.416 1.00 0.00 C ATOM 247 C ALA A 15 3.657 -0.819 1.875 1.00 0.00 C ATOM 248 O ALA A 15 4.695 -0.306 2.292 1.00 0.00 O ATOM 249 CB ALA A 15 1.520 0.282 2.565 1.00 0.00 C ATOM 0 H ALA A 15 0.865 -0.936 0.527 1.00 0.00 H new ATOM 0 HA ALA A 15 2.886 1.002 1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.051 0.744 3.397 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.718 0.942 2.234 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.097 -0.669 2.888 1.00 0.00 H new ATOM 255 N ALA A 16 3.479 -2.133 1.800 1.00 0.00 N ATOM 256 CA ALA A 16 4.516 -3.072 2.208 1.00 0.00 C ATOM 257 C ALA A 16 5.542 -3.281 1.098 1.00 0.00 C ATOM 258 O ALA A 16 6.684 -3.656 1.359 1.00 0.00 O ATOM 259 CB ALA A 16 3.894 -4.399 2.612 1.00 0.00 C ATOM 0 H ALA A 16 2.624 -2.573 1.459 1.00 0.00 H new ATOM 0 HA ALA A 16 5.036 -2.648 3.067 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.679 -5.092 2.915 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.209 -4.241 3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.347 -4.817 1.767 1.00 0.00 H new ATOM 265 N GLY A 17 5.127 -3.037 -0.141 1.00 0.00 N ATOM 266 CA GLY A 17 6.025 -3.206 -1.269 1.00 0.00 C ATOM 267 C GLY A 17 6.614 -1.892 -1.743 1.00 0.00 C ATOM 268 O GLY A 17 7.818 -1.661 -1.614 1.00 0.00 O ATOM 0 H GLY A 17 4.187 -2.726 -0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.832 -3.882 -0.989 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.486 -3.677 -2.091 1.00 0.00 H new ATOM 272 N ILE A 18 5.767 -1.029 -2.292 1.00 0.00 N ATOM 273 CA ILE A 18 6.210 0.269 -2.787 1.00 0.00 C ATOM 274 C ILE A 18 6.743 1.138 -1.654 1.00 0.00 C ATOM 275 O ILE A 18 7.741 1.841 -1.812 1.00 0.00 O ATOM 276 CB ILE A 18 5.070 1.018 -3.501 1.00 0.00 C ATOM 277 CG1 ILE A 18 4.394 0.108 -4.529 1.00 0.00 C ATOM 278 CG2 ILE A 18 5.600 2.278 -4.168 1.00 0.00 C ATOM 279 CD1 ILE A 18 5.346 -0.438 -5.569 1.00 0.00 C ATOM 0 H ILE A 18 4.769 -1.205 -2.406 1.00 0.00 H new ATOM 0 HA ILE A 18 7.011 0.077 -3.501 1.00 0.00 H new ATOM 0 HB ILE A 18 4.327 1.308 -2.758 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.920 -0.724 -4.009 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.602 0.664 -5.030 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.782 2.796 -4.668 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.037 2.933 -3.414 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.361 2.009 -4.900 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.799 -1.074 -6.265 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.802 0.388 -6.115 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.125 -1.022 -5.079 1.00 0.00 H new ATOM 291 N ASN A 19 6.068 1.087 -0.511 1.00 0.00 N ATOM 292 CA ASN A 19 6.469 1.871 0.651 1.00 0.00 C ATOM 293 C ASN A 19 7.207 1.004 1.667 1.00 0.00 C ATOM 294 O ASN A 19 6.802 0.902 2.825 1.00 0.00 O ATOM 295 CB ASN A 19 5.246 2.519 1.302 1.00 0.00 C ATOM 296 CG ASN A 19 5.541 3.910 1.829 1.00 0.00 C ATOM 297 OD1 ASN A 19 5.028 4.904 1.316 1.00 0.00 O ATOM 298 ND2 ASN A 19 6.372 3.986 2.863 1.00 0.00 N ATOM 0 H ASN A 19 5.240 0.510 -0.364 1.00 0.00 H new ATOM 0 HA ASN A 19 7.148 2.654 0.313 1.00 0.00 H new ATOM 0 HB2 ASN A 19 4.436 2.573 0.574 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.897 1.890 2.121 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.607 4.895 3.263 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.775 3.136 3.257 1.00 0.00 H new ATOM 305 N LEU A 20 8.295 0.381 1.225 1.00 0.00 N ATOM 306 CA LEU A 20 9.092 -0.476 2.094 1.00 0.00 C ATOM 307 C LEU A 20 10.341 -0.972 1.369 1.00 0.00 C ATOM 308 O LEU A 20 11.457 -0.820 1.863 1.00 0.00 O ATOM 309 CB LEU A 20 8.261 -1.668 2.575 1.00 0.00 C ATOM 310 CG LEU A 20 8.461 -2.047 4.043 1.00 0.00 C ATOM 311 CD1 LEU A 20 7.613 -3.258 4.402 1.00 0.00 C ATOM 312 CD2 LEU A 20 9.931 -2.322 4.326 1.00 0.00 C ATOM 0 H LEU A 20 8.645 0.454 0.270 1.00 0.00 H new ATOM 0 HA LEU A 20 9.402 0.112 2.958 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.206 -1.445 2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 20 8.502 -2.533 1.956 1.00 0.00 H new ATOM 0 HG LEU A 20 8.142 -1.209 4.662 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.768 -3.513 5.450 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.561 -3.027 4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.902 -4.103 3.776 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.056 -2.590 5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.275 -3.144 3.698 1.00 0.00 H new ATOM 0 HD23 LEU A 20 10.517 -1.429 4.108 1.00 0.00 H new ATOM 324 N TYR A 21 10.143 -1.559 0.193 1.00 0.00 N ATOM 325 CA TYR A 21 11.252 -2.074 -0.600 1.00 0.00 C ATOM 326 C TYR A 21 12.262 -0.971 -0.899 1.00 0.00 C ATOM 327 O TYR A 21 13.452 -1.111 -0.614 1.00 0.00 O ATOM 328 CB TYR A 21 10.737 -2.674 -1.907 1.00 0.00 C ATOM 329 CG TYR A 21 11.500 -3.900 -2.353 1.00 0.00 C ATOM 330 CD1 TYR A 21 12.626 -3.785 -3.158 1.00 0.00 C ATOM 331 CD2 TYR A 21 11.095 -5.172 -1.969 1.00 0.00 C ATOM 332 CE1 TYR A 21 13.328 -4.904 -3.568 1.00 0.00 C ATOM 333 CE2 TYR A 21 11.791 -6.296 -2.374 1.00 0.00 C ATOM 334 CZ TYR A 21 12.905 -6.156 -3.173 1.00 0.00 C ATOM 335 OH TYR A 21 13.601 -7.272 -3.579 1.00 0.00 O ATOM 0 H TYR A 21 9.225 -1.690 -0.231 1.00 0.00 H new ATOM 0 HA TYR A 21 11.749 -2.853 -0.022 1.00 0.00 H new ATOM 0 HB2 TYR A 21 9.685 -2.934 -1.788 1.00 0.00 H new ATOM 0 HB3 TYR A 21 10.791 -1.918 -2.690 1.00 0.00 H new ATOM 0 HD1 TYR A 21 12.959 -2.806 -3.469 1.00 0.00 H new ATOM 0 HD2 TYR A 21 10.222 -5.285 -1.344 1.00 0.00 H new ATOM 0 HE1 TYR A 21 14.202 -4.798 -4.194 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.463 -7.278 -2.066 1.00 0.00 H new ATOM 0 HH TYR A 21 13.174 -8.075 -3.214 1.00 0.00 H new ATOM 345 N LYS A 22 11.778 0.125 -1.469 1.00 0.00 N ATOM 346 CA LYS A 22 12.635 1.255 -1.804 1.00 0.00 C ATOM 347 C LYS A 22 13.182 1.915 -0.542 1.00 0.00 C ATOM 348 O LYS A 22 14.274 2.482 -0.551 1.00 0.00 O ATOM 349 CB LYS A 22 11.864 2.279 -2.638 1.00 0.00 C ATOM 350 CG LYS A 22 12.752 3.317 -3.303 1.00 0.00 C ATOM 351 CD LYS A 22 13.335 2.799 -4.608 1.00 0.00 C ATOM 352 CE LYS A 22 14.784 3.227 -4.780 1.00 0.00 C ATOM 353 NZ LYS A 22 15.294 2.925 -6.145 1.00 0.00 N ATOM 0 H LYS A 22 10.795 0.256 -1.709 1.00 0.00 H new ATOM 0 HA LYS A 22 13.475 0.881 -2.390 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.295 1.755 -3.406 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.143 2.787 -1.998 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.175 4.222 -3.495 1.00 0.00 H new ATOM 0 HG3 LYS A 22 13.561 3.593 -2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.271 1.711 -4.630 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.743 3.170 -5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.872 4.296 -4.588 1.00 0.00 H new ATOM 0 HE3 LYS A 22 15.403 2.719 -4.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 16.285 3.232 -6.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.234 1.901 -6.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.720 3.430 -6.850 1.00 0.00 H new ATOM 367 N ALA A 23 12.414 1.838 0.541 1.00 0.00 N ATOM 368 CA ALA A 23 12.824 2.429 1.810 1.00 0.00 C ATOM 369 C ALA A 23 14.046 1.719 2.376 1.00 0.00 C ATOM 370 O ALA A 23 15.017 2.355 2.786 1.00 0.00 O ATOM 371 CB ALA A 23 11.676 2.386 2.807 1.00 0.00 C ATOM 0 H ALA A 23 11.506 1.373 0.565 1.00 0.00 H new ATOM 0 HA ALA A 23 13.094 3.469 1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.996 2.830 3.750 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.829 2.946 2.411 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.379 1.351 2.976 1.00 0.00 H new ATOM 377 N ILE A 24 13.990 0.394 2.394 1.00 0.00 N ATOM 378 CA ILE A 24 15.087 -0.412 2.907 1.00 0.00 C ATOM 379 C ILE A 24 16.122 -0.707 1.832 1.00 0.00 C ATOM 380 O ILE A 24 17.089 -1.437 2.061 1.00 0.00 O ATOM 381 CB ILE A 24 14.579 -1.743 3.481 1.00 0.00 C ATOM 382 CG1 ILE A 24 13.399 -1.504 4.425 1.00 0.00 C ATOM 383 CG2 ILE A 24 15.701 -2.477 4.199 1.00 0.00 C ATOM 384 CD1 ILE A 24 12.815 -2.778 4.996 1.00 0.00 C ATOM 0 H ILE A 24 13.193 -0.146 2.058 1.00 0.00 H new ATOM 0 HA ILE A 24 15.554 0.173 3.699 1.00 0.00 H new ATOM 0 HB ILE A 24 14.236 -2.366 2.655 1.00 0.00 H new ATOM 0 HG12 ILE A 24 13.724 -0.863 5.245 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.618 -0.964 3.889 1.00 0.00 H new ATOM 0 HG21 ILE A 24 15.323 -3.418 4.599 1.00 0.00 H new ATOM 0 HG22 ILE A 24 16.510 -2.680 3.497 1.00 0.00 H new ATOM 0 HG23 ILE A 24 16.075 -1.860 5.016 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.983 -2.533 5.656 1.00 0.00 H new ATOM 0 HD12 ILE A 24 12.459 -3.411 4.183 1.00 0.00 H new ATOM 0 HD13 ILE A 24 13.582 -3.309 5.561 1.00 0.00 H new ATOM 396 N ARG A 25 15.908 -0.133 0.667 1.00 0.00 N ATOM 397 CA ARG A 25 16.804 -0.314 -0.464 1.00 0.00 C ATOM 398 C ARG A 25 17.376 1.014 -0.940 1.00 0.00 C ATOM 399 O ARG A 25 18.087 1.079 -1.943 1.00 0.00 O ATOM 400 CB ARG A 25 16.069 -0.996 -1.611 1.00 0.00 C ATOM 401 CG ARG A 25 16.983 -1.456 -2.734 1.00 0.00 C ATOM 402 CD ARG A 25 16.925 -0.511 -3.925 1.00 0.00 C ATOM 403 NE ARG A 25 16.058 -1.018 -4.985 1.00 0.00 N ATOM 404 CZ ARG A 25 16.307 -2.124 -5.682 1.00 0.00 C ATOM 405 NH1 ARG A 25 17.392 -2.846 -5.430 1.00 0.00 N ATOM 406 NH2 ARG A 25 15.468 -2.511 -6.633 1.00 0.00 N ATOM 0 H ARG A 25 15.110 0.472 0.474 1.00 0.00 H new ATOM 0 HA ARG A 25 17.631 -0.943 -0.135 1.00 0.00 H new ATOM 0 HB2 ARG A 25 15.525 -1.857 -1.222 1.00 0.00 H new ATOM 0 HB3 ARG A 25 15.328 -0.307 -2.017 1.00 0.00 H new ATOM 0 HG2 ARG A 25 18.008 -1.518 -2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 25 16.696 -2.459 -3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 25 16.564 0.464 -3.597 1.00 0.00 H new ATOM 0 HD3 ARG A 25 17.930 -0.363 -4.319 1.00 0.00 H new ATOM 0 HE ARG A 25 15.211 -0.493 -5.204 1.00 0.00 H new ATOM 0 HH11 ARG A 25 18.040 -2.554 -4.699 1.00 0.00 H new ATOM 0 HH12 ARG A 25 17.577 -3.693 -5.968 1.00 0.00 H new ATOM 0 HH21 ARG A 25 14.632 -1.961 -6.830 1.00 0.00 H new ATOM 0 HH22 ARG A 25 15.659 -3.359 -7.167 1.00 0.00 H new ATOM 420 N ARG A 26 17.058 2.061 -0.209 1.00 0.00 N ATOM 421 CA ARG A 26 17.524 3.398 -0.529 1.00 0.00 C ATOM 422 C ARG A 26 17.791 4.198 0.743 1.00 0.00 C ATOM 423 O ARG A 26 17.444 5.376 0.834 1.00 0.00 O ATOM 424 CB ARG A 26 16.501 4.125 -1.404 1.00 0.00 C ATOM 425 CG ARG A 26 17.032 5.408 -2.023 1.00 0.00 C ATOM 426 CD ARG A 26 15.907 6.371 -2.374 1.00 0.00 C ATOM 427 NE ARG A 26 15.911 7.557 -1.518 1.00 0.00 N ATOM 428 CZ ARG A 26 15.203 7.670 -0.394 1.00 0.00 C ATOM 429 NH1 ARG A 26 14.429 6.674 0.021 1.00 0.00 N ATOM 430 NH2 ARG A 26 15.270 8.786 0.318 1.00 0.00 N ATOM 0 H ARG A 26 16.470 2.012 0.623 1.00 0.00 H new ATOM 0 HA ARG A 26 18.459 3.308 -1.082 1.00 0.00 H new ATOM 0 HB2 ARG A 26 16.175 3.455 -2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 26 15.622 4.358 -0.803 1.00 0.00 H new ATOM 0 HG2 ARG A 26 17.720 5.890 -1.328 1.00 0.00 H new ATOM 0 HG3 ARG A 26 17.601 5.170 -2.922 1.00 0.00 H new ATOM 0 HD2 ARG A 26 16.003 6.676 -3.416 1.00 0.00 H new ATOM 0 HD3 ARG A 26 14.949 5.859 -2.279 1.00 0.00 H new ATOM 0 HE ARG A 26 16.492 8.347 -1.799 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.372 5.812 -0.522 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.891 6.771 0.882 1.00 0.00 H new ATOM 0 HH21 ARG A 26 15.862 9.556 0.006 1.00 0.00 H new ATOM 0 HH22 ARG A 26 14.729 8.875 1.178 1.00 0.00 H new ATOM 444 N LYS A 27 18.412 3.548 1.723 1.00 0.00 N ATOM 445 CA LYS A 27 18.728 4.196 2.989 1.00 0.00 C ATOM 446 C LYS A 27 20.111 4.835 2.943 1.00 0.00 C ATOM 447 O LYS A 27 20.202 6.064 3.153 1.00 0.00 O ATOM 448 CB LYS A 27 18.660 3.183 4.135 1.00 0.00 C ATOM 449 CG LYS A 27 18.395 3.817 5.491 1.00 0.00 C ATOM 450 CD LYS A 27 19.266 3.204 6.575 1.00 0.00 C ATOM 451 CE LYS A 27 19.692 4.242 7.601 1.00 0.00 C ATOM 452 NZ LYS A 27 19.736 3.677 8.978 1.00 0.00 N ATOM 453 OXT LYS A 27 21.093 4.104 2.698 1.00 0.00 O ATOM 0 H LYS A 27 18.706 2.573 1.663 1.00 0.00 H new ATOM 0 HA LYS A 27 17.991 4.980 3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 27 17.874 2.458 3.922 1.00 0.00 H new ATOM 0 HB3 LYS A 27 19.599 2.632 4.178 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.583 4.889 5.435 1.00 0.00 H new ATOM 0 HG3 LYS A 27 17.344 3.691 5.753 1.00 0.00 H new ATOM 0 HD2 LYS A 27 18.720 2.402 7.072 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.150 2.754 6.122 1.00 0.00 H new ATOM 0 HE2 LYS A 27 20.675 4.631 7.337 1.00 0.00 H new ATOM 0 HE3 LYS A 27 18.999 5.083 7.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 20.031 4.416 9.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 18.792 3.329 9.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.416 2.891 9.009 1.00 0.00 H new TER 467 LYS A 27