USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 257 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+ 137:sc= -0.666 (180deg=-2.8!) USER MOD Single : A 1 LYS NZ :NH3+ 164:sc= -0.0456 (180deg=-0.331) USER MOD Single : A 3 ASN : amide:sc= -0.172 K(o=-0.17,f=-6.7!) USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.0889 (180deg=-0.493) USER MOD Single : A 5 GLN : amide:sc= -0.165 X(o=-0.16,f=-0.3) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -172:sc= -0.01 (180deg=-0.0953) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.376 F(o=-2!,f=-0.38) USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= -0.0801 (180deg=-0.411) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -37:sc= 0.199 USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= -0.0242 (180deg=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -26.138 0.936 -0.538 1.00 0.00 N ATOM 2 CA LYS A 1 -25.096 -0.021 -0.103 1.00 0.00 C ATOM 3 C LYS A 1 -23.841 0.723 0.339 1.00 0.00 C ATOM 4 O LYS A 1 -23.585 1.848 -0.101 1.00 0.00 O ATOM 5 CB LYS A 1 -24.752 -1.024 -1.222 1.00 0.00 C ATOM 6 CG LYS A 1 -23.900 -0.469 -2.366 1.00 0.00 C ATOM 7 CD LYS A 1 -24.649 0.543 -3.220 1.00 0.00 C ATOM 8 CE LYS A 1 -23.833 0.957 -4.435 1.00 0.00 C ATOM 9 NZ LYS A 1 -23.608 -0.180 -5.368 1.00 0.00 N ATOM 0 H1 LYS A 1 -26.588 0.587 -1.408 1.00 0.00 H new ATOM 0 H2 LYS A 1 -26.856 1.031 0.209 1.00 0.00 H new ATOM 0 H3 LYS A 1 -25.703 1.863 -0.721 1.00 0.00 H new ATOM 0 HA LYS A 1 -25.493 -0.582 0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -24.227 -1.870 -0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -25.682 -1.409 -1.639 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -23.007 0.000 -1.953 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -23.565 -1.293 -2.996 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -25.597 0.115 -3.545 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -24.885 1.423 -2.621 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.348 1.761 -4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.872 1.354 -4.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -23.295 0.185 -6.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.877 -0.809 -4.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -24.494 -0.711 -5.488 1.00 0.00 H new ATOM 25 N ILE A 2 -23.074 0.097 1.220 1.00 0.00 N ATOM 26 CA ILE A 2 -21.830 0.662 1.705 1.00 0.00 C ATOM 27 C ILE A 2 -20.649 -0.084 1.097 1.00 0.00 C ATOM 28 O ILE A 2 -20.546 -1.307 1.224 1.00 0.00 O ATOM 29 CB ILE A 2 -21.753 0.588 3.247 1.00 0.00 C ATOM 30 CG1 ILE A 2 -22.808 1.494 3.886 1.00 0.00 C ATOM 31 CG2 ILE A 2 -20.362 0.957 3.732 1.00 0.00 C ATOM 32 CD1 ILE A 2 -22.635 2.962 3.558 1.00 0.00 C ATOM 0 H ILE A 2 -23.299 -0.816 1.616 1.00 0.00 H new ATOM 0 HA ILE A 2 -21.793 1.710 1.407 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.959 -0.439 3.550 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -23.796 1.172 3.558 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -22.775 1.367 4.968 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -20.329 0.899 4.820 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -19.634 0.265 3.309 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -20.124 1.972 3.416 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -23.420 3.539 4.047 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -21.661 3.302 3.912 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -22.699 3.104 2.479 1.00 0.00 H new ATOM 44 N ASN A 3 -19.768 0.644 0.431 1.00 0.00 N ATOM 45 CA ASN A 3 -18.624 0.032 -0.229 1.00 0.00 C ATOM 46 C ASN A 3 -17.471 -0.150 0.738 1.00 0.00 C ATOM 47 O ASN A 3 -16.917 0.817 1.249 1.00 0.00 O ATOM 48 CB ASN A 3 -18.164 0.872 -1.416 1.00 0.00 C ATOM 49 CG ASN A 3 -17.016 0.232 -2.173 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.879 -0.990 -2.198 1.00 0.00 O ATOM 51 ND2 ASN A 3 -16.184 1.052 -2.797 1.00 0.00 N ATOM 0 H ASN A 3 -19.822 1.658 0.332 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.942 -0.947 -0.589 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -19.003 1.024 -2.096 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -17.857 1.857 -1.063 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -15.395 0.675 -3.323 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -16.332 2.060 -2.752 1.00 0.00 H new ATOM 58 N LYS A 4 -17.136 -1.399 0.988 1.00 0.00 N ATOM 59 CA LYS A 4 -15.988 -1.754 1.813 1.00 0.00 C ATOM 60 C LYS A 4 -14.892 -2.351 0.952 1.00 0.00 C ATOM 61 O LYS A 4 -13.801 -2.644 1.437 1.00 0.00 O ATOM 62 CB LYS A 4 -16.387 -2.765 2.891 1.00 0.00 C ATOM 63 CG LYS A 4 -17.396 -2.236 3.893 1.00 0.00 C ATOM 64 CD LYS A 4 -16.861 -1.017 4.620 1.00 0.00 C ATOM 65 CE LYS A 4 -17.767 -0.609 5.768 1.00 0.00 C ATOM 66 NZ LYS A 4 -17.919 -1.694 6.771 1.00 0.00 N ATOM 0 H LYS A 4 -17.650 -2.202 0.626 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.624 -0.846 2.294 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -16.800 -3.651 2.408 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -15.492 -3.082 3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -18.322 -1.979 3.379 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -17.638 -3.016 4.615 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -15.862 -1.229 5.002 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -16.765 -0.188 3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -17.360 0.278 6.253 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -18.747 -0.337 5.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -18.260 -1.293 7.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -18.604 -2.395 6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -17.000 -2.155 6.926 1.00 0.00 H new ATOM 80 N GLN A 5 -15.193 -2.540 -0.327 1.00 0.00 N ATOM 81 CA GLN A 5 -14.225 -3.094 -1.258 1.00 0.00 C ATOM 82 C GLN A 5 -13.002 -2.195 -1.318 1.00 0.00 C ATOM 83 O GLN A 5 -11.879 -2.647 -1.144 1.00 0.00 O ATOM 84 CB GLN A 5 -14.839 -3.240 -2.651 1.00 0.00 C ATOM 85 CG GLN A 5 -13.937 -3.959 -3.640 1.00 0.00 C ATOM 86 CD GLN A 5 -13.617 -5.372 -3.201 1.00 0.00 C ATOM 87 OE1 GLN A 5 -12.638 -5.610 -2.497 1.00 0.00 O ATOM 88 NE2 GLN A 5 -14.440 -6.319 -3.615 1.00 0.00 N ATOM 0 H GLN A 5 -16.099 -2.317 -0.740 1.00 0.00 H new ATOM 0 HA GLN A 5 -13.929 -4.083 -0.909 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -15.780 -3.783 -2.569 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.075 -2.250 -3.041 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.420 -3.985 -4.617 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.010 -3.398 -3.757 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -15.242 -6.079 -4.198 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.274 -7.290 -3.351 1.00 0.00 H new ATOM 97 N LYS A 6 -13.240 -0.911 -1.536 1.00 0.00 N ATOM 98 CA LYS A 6 -12.172 0.082 -1.562 1.00 0.00 C ATOM 99 C LYS A 6 -11.399 0.098 -0.249 1.00 0.00 C ATOM 100 O LYS A 6 -10.179 0.268 -0.239 1.00 0.00 O ATOM 101 CB LYS A 6 -12.750 1.449 -1.850 1.00 0.00 C ATOM 102 CG LYS A 6 -11.862 2.573 -1.369 1.00 0.00 C ATOM 103 CD LYS A 6 -12.339 3.908 -1.874 1.00 0.00 C ATOM 104 CE LYS A 6 -11.393 5.018 -1.455 1.00 0.00 C ATOM 105 NZ LYS A 6 -11.826 6.342 -1.970 1.00 0.00 N ATOM 0 H LYS A 6 -14.171 -0.528 -1.699 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.474 -0.187 -2.354 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.910 1.552 -2.923 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.726 1.534 -1.373 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.842 2.581 -0.279 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.840 2.400 -1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.417 3.883 -2.961 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.338 4.111 -1.487 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.335 5.053 -0.367 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.390 4.797 -1.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.153 7.072 -1.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.857 6.317 -3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.772 6.566 -1.601 1.00 0.00 H new ATOM 119 N ILE A 7 -12.110 -0.085 0.855 1.00 0.00 N ATOM 120 CA ILE A 7 -11.465 -0.169 2.155 1.00 0.00 C ATOM 121 C ILE A 7 -10.514 -1.355 2.183 1.00 0.00 C ATOM 122 O ILE A 7 -9.404 -1.262 2.708 1.00 0.00 O ATOM 123 CB ILE A 7 -12.481 -0.255 3.309 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.127 1.110 3.496 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.802 -0.695 4.597 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.399 1.311 2.721 1.00 0.00 C ATOM 0 H ILE A 7 -13.126 -0.177 0.876 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.900 0.751 2.305 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.242 -0.996 3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.336 1.257 4.556 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.413 1.879 3.202 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.540 -0.748 5.397 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.351 -1.677 4.453 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -11.028 0.024 4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.789 2.310 2.915 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.197 1.200 1.656 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.135 0.568 3.030 1.00 0.00 H new ATOM 138 N LYS A 8 -10.946 -2.461 1.591 1.00 0.00 N ATOM 139 CA LYS A 8 -10.104 -3.621 1.435 1.00 0.00 C ATOM 140 C LYS A 8 -8.939 -3.317 0.526 1.00 0.00 C ATOM 141 O LYS A 8 -7.826 -3.743 0.788 1.00 0.00 O ATOM 142 CB LYS A 8 -10.894 -4.789 0.859 1.00 0.00 C ATOM 143 CG LYS A 8 -10.219 -6.127 1.061 1.00 0.00 C ATOM 144 CD LYS A 8 -9.947 -6.354 2.529 1.00 0.00 C ATOM 145 CE LYS A 8 -9.123 -7.612 2.762 1.00 0.00 C ATOM 146 NZ LYS A 8 -9.772 -8.823 2.192 1.00 0.00 N ATOM 0 H LYS A 8 -11.886 -2.571 1.210 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.730 -3.892 2.422 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.881 -4.814 1.322 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.046 -4.624 -0.208 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.852 -6.925 0.673 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.285 -6.160 0.501 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -9.419 -5.493 2.939 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -10.892 -6.434 3.066 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.137 -7.486 2.315 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.972 -7.752 3.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.248 -9.670 2.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.752 -8.885 2.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.770 -8.762 1.154 1.00 0.00 H new ATOM 160 N ASN A 9 -9.204 -2.589 -0.546 1.00 0.00 N ATOM 161 CA ASN A 9 -8.151 -2.204 -1.467 1.00 0.00 C ATOM 162 C ASN A 9 -7.048 -1.486 -0.718 1.00 0.00 C ATOM 163 O ASN A 9 -5.897 -1.913 -0.732 1.00 0.00 O ATOM 164 CB ASN A 9 -8.678 -1.284 -2.577 1.00 0.00 C ATOM 165 CG ASN A 9 -9.426 -1.998 -3.687 1.00 0.00 C ATOM 166 OD1 ASN A 9 -10.700 -2.256 -3.462 1.00 0.00 O flip ATOM 167 ND2 ASN A 9 -8.853 -2.335 -4.726 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.134 -2.255 -0.798 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.767 -3.115 -1.925 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.339 -0.540 -2.131 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -7.838 -0.743 -3.012 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -7.866 -2.115 -4.858 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.366 -2.834 -5.453 1.00 0.00 H new ATOM 174 N GLY A 10 -7.422 -0.409 -0.039 1.00 0.00 N ATOM 175 CA GLY A 10 -6.468 0.370 0.718 1.00 0.00 C ATOM 176 C GLY A 10 -5.810 -0.430 1.818 1.00 0.00 C ATOM 177 O GLY A 10 -4.624 -0.267 2.081 1.00 0.00 O ATOM 0 H GLY A 10 -8.380 -0.060 -0.001 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.702 0.754 0.045 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.972 1.233 1.153 1.00 0.00 H new ATOM 181 N ALA A 11 -6.574 -1.312 2.444 1.00 0.00 N ATOM 182 CA ALA A 11 -6.055 -2.145 3.517 1.00 0.00 C ATOM 183 C ALA A 11 -5.090 -3.198 2.979 1.00 0.00 C ATOM 184 O ALA A 11 -4.095 -3.535 3.622 1.00 0.00 O ATOM 185 CB ALA A 11 -7.203 -2.804 4.266 1.00 0.00 C ATOM 0 H ALA A 11 -7.558 -1.469 2.226 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.501 -1.509 4.208 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.805 -3.426 5.068 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.850 -2.036 4.690 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.778 -3.423 3.578 1.00 0.00 H new ATOM 191 N LYS A 12 -5.377 -3.690 1.782 1.00 0.00 N ATOM 192 CA LYS A 12 -4.589 -4.743 1.173 1.00 0.00 C ATOM 193 C LYS A 12 -3.338 -4.166 0.508 1.00 0.00 C ATOM 194 O LYS A 12 -2.265 -4.765 0.559 1.00 0.00 O ATOM 195 CB LYS A 12 -5.488 -5.534 0.209 1.00 0.00 C ATOM 196 CG LYS A 12 -4.768 -6.319 -0.865 1.00 0.00 C ATOM 197 CD LYS A 12 -4.496 -5.428 -2.049 1.00 0.00 C ATOM 198 CE LYS A 12 -4.177 -6.223 -3.304 1.00 0.00 C ATOM 199 NZ LYS A 12 -5.334 -7.042 -3.756 1.00 0.00 N ATOM 0 H LYS A 12 -6.159 -3.370 1.211 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.223 -5.437 1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.096 -6.225 0.793 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.173 -4.837 -0.274 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.831 -6.715 -0.473 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.372 -7.173 -1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.364 -4.795 -2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.662 -4.765 -1.819 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.884 -5.540 -4.101 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.324 -6.875 -3.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.204 -7.306 -4.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.398 -7.902 -3.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.210 -6.490 -3.656 1.00 0.00 H new ATOM 213 N LYS A 13 -3.463 -2.983 -0.076 1.00 0.00 N ATOM 214 CA LYS A 13 -2.334 -2.320 -0.685 1.00 0.00 C ATOM 215 C LYS A 13 -1.555 -1.574 0.366 1.00 0.00 C ATOM 216 O LYS A 13 -0.482 -1.098 0.106 1.00 0.00 O ATOM 217 CB LYS A 13 -2.779 -1.334 -1.752 1.00 0.00 C ATOM 218 CG LYS A 13 -3.535 -0.155 -1.165 1.00 0.00 C ATOM 219 CD LYS A 13 -2.723 1.127 -1.175 1.00 0.00 C ATOM 220 CE LYS A 13 -3.503 2.258 -0.529 1.00 0.00 C ATOM 221 NZ LYS A 13 -4.514 2.842 -1.454 1.00 0.00 N ATOM 0 H LYS A 13 -4.340 -2.467 -0.138 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.712 -3.084 -1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.906 -0.970 -2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.413 -1.846 -2.476 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.455 -0.002 -1.729 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.825 -0.388 -0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.785 0.974 -0.642 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.467 1.394 -2.200 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.003 1.888 0.366 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.812 3.038 -0.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.023 3.610 -0.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.036 3.219 -2.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.190 2.105 -1.740 1.00 0.00 H new ATOM 235 N ALA A 14 -2.100 -1.442 1.552 1.00 0.00 N ATOM 236 CA ALA A 14 -1.328 -0.872 2.648 1.00 0.00 C ATOM 237 C ALA A 14 -0.142 -1.772 2.916 1.00 0.00 C ATOM 238 O ALA A 14 0.879 -1.353 3.451 1.00 0.00 O ATOM 239 CB ALA A 14 -2.175 -0.718 3.898 1.00 0.00 C ATOM 0 H ALA A 14 -3.055 -1.713 1.788 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.986 0.124 2.368 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.570 -0.290 4.697 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.017 -0.059 3.688 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.547 -1.694 4.208 1.00 0.00 H new ATOM 245 N LEU A 15 -0.310 -3.021 2.523 1.00 0.00 N ATOM 246 CA LEU A 15 0.737 -4.014 2.575 1.00 0.00 C ATOM 247 C LEU A 15 1.507 -4.020 1.260 1.00 0.00 C ATOM 248 O LEU A 15 2.729 -4.163 1.235 1.00 0.00 O ATOM 249 CB LEU A 15 0.091 -5.368 2.799 1.00 0.00 C ATOM 250 CG LEU A 15 -1.059 -5.348 3.797 1.00 0.00 C ATOM 251 CD1 LEU A 15 -1.862 -6.633 3.712 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.536 -5.133 5.208 1.00 0.00 C ATOM 0 H LEU A 15 -1.192 -3.375 2.154 1.00 0.00 H new ATOM 0 HA LEU A 15 1.432 -3.789 3.384 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.276 -5.746 1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.850 -6.068 3.149 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.718 -4.517 3.546 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.679 -6.600 4.433 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.269 -6.742 2.707 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.215 -7.482 3.936 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.372 -5.121 5.908 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.146 -5.942 5.470 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.007 -4.181 5.259 1.00 0.00 H new ATOM 264 N GLY A 16 0.766 -3.844 0.172 1.00 0.00 N ATOM 265 CA GLY A 16 1.349 -3.852 -1.152 1.00 0.00 C ATOM 266 C GLY A 16 2.197 -2.630 -1.397 1.00 0.00 C ATOM 267 O GLY A 16 3.356 -2.720 -1.794 1.00 0.00 O ATOM 0 H GLY A 16 -0.243 -3.694 0.188 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.958 -4.748 -1.276 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.556 -3.900 -1.898 1.00 0.00 H new ATOM 271 N VAL A 17 1.611 -1.484 -1.120 1.00 0.00 N ATOM 272 CA VAL A 17 2.260 -0.199 -1.339 1.00 0.00 C ATOM 273 C VAL A 17 3.364 0.016 -0.324 1.00 0.00 C ATOM 274 O VAL A 17 4.315 0.753 -0.563 1.00 0.00 O ATOM 275 CB VAL A 17 1.237 0.954 -1.272 1.00 0.00 C ATOM 276 CG1 VAL A 17 0.969 1.406 0.157 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.664 2.118 -2.153 1.00 0.00 C ATOM 0 H VAL A 17 0.669 -1.412 -0.736 1.00 0.00 H new ATOM 0 HA VAL A 17 2.699 -0.207 -2.337 1.00 0.00 H new ATOM 0 HB VAL A 17 0.294 0.567 -1.660 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.243 2.219 0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.574 0.570 0.735 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.898 1.753 0.609 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.924 2.916 -2.086 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.632 2.492 -1.818 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.742 1.782 -3.187 1.00 0.00 H new ATOM 287 N ALA A 18 3.235 -0.651 0.805 1.00 0.00 N ATOM 288 CA ALA A 18 4.294 -0.661 1.812 1.00 0.00 C ATOM 289 C ALA A 18 5.540 -1.345 1.260 1.00 0.00 C ATOM 290 O ALA A 18 6.645 -1.168 1.771 1.00 0.00 O ATOM 291 CB ALA A 18 3.833 -1.361 3.079 1.00 0.00 C ATOM 0 H ALA A 18 2.409 -1.196 1.055 1.00 0.00 H new ATOM 0 HA ALA A 18 4.536 0.372 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.640 -1.355 3.812 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.967 -0.840 3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.561 -2.391 2.847 1.00 0.00 H new ATOM 297 N SER A 19 5.352 -2.117 0.202 1.00 0.00 N ATOM 298 CA SER A 19 6.446 -2.780 -0.468 1.00 0.00 C ATOM 299 C SER A 19 6.818 -1.976 -1.705 1.00 0.00 C ATOM 300 O SER A 19 7.623 -2.395 -2.532 1.00 0.00 O ATOM 301 CB SER A 19 6.039 -4.199 -0.858 1.00 0.00 C ATOM 302 OG SER A 19 7.162 -4.966 -1.251 1.00 0.00 O ATOM 0 H SER A 19 4.437 -2.298 -0.211 1.00 0.00 H new ATOM 0 HA SER A 19 7.306 -2.844 0.199 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.543 -4.682 -0.016 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.318 -4.161 -1.674 1.00 0.00 H new ATOM 0 HG SER A 19 7.791 -4.397 -1.741 1.00 0.00 H new ATOM 308 N LYS A 20 6.211 -0.806 -1.817 1.00 0.00 N ATOM 309 CA LYS A 20 6.474 0.098 -2.914 1.00 0.00 C ATOM 310 C LYS A 20 7.136 1.350 -2.373 1.00 0.00 C ATOM 311 O LYS A 20 7.272 2.356 -3.068 1.00 0.00 O ATOM 312 CB LYS A 20 5.178 0.454 -3.644 1.00 0.00 C ATOM 313 CG LYS A 20 4.825 -0.479 -4.801 1.00 0.00 C ATOM 314 CD LYS A 20 4.847 -1.946 -4.394 1.00 0.00 C ATOM 315 CE LYS A 20 4.410 -2.857 -5.531 1.00 0.00 C ATOM 316 NZ LYS A 20 5.266 -2.703 -6.737 1.00 0.00 N ATOM 0 H LYS A 20 5.523 -0.460 -1.148 1.00 0.00 H new ATOM 0 HA LYS A 20 7.138 -0.387 -3.629 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.358 0.448 -2.926 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.259 1.472 -4.026 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.835 -0.225 -5.179 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.529 -0.321 -5.618 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.853 -2.219 -4.076 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.190 -2.095 -3.537 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.441 -3.894 -5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.375 -2.638 -5.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.030 -3.445 -7.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.101 -1.769 -7.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.266 -2.788 -6.466 1.00 0.00 H new ATOM 330 N VAL A 21 7.546 1.261 -1.114 1.00 0.00 N ATOM 331 CA VAL A 21 8.114 2.388 -0.395 1.00 0.00 C ATOM 332 C VAL A 21 9.317 1.931 0.423 1.00 0.00 C ATOM 333 O VAL A 21 10.314 2.632 0.533 1.00 0.00 O ATOM 334 CB VAL A 21 7.074 3.050 0.546 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.813 3.414 -0.212 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.734 2.146 1.725 1.00 0.00 C ATOM 0 H VAL A 21 7.493 0.403 -0.564 1.00 0.00 H new ATOM 0 HA VAL A 21 8.425 3.127 -1.133 1.00 0.00 H new ATOM 0 HB VAL A 21 7.524 3.963 0.936 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.099 3.877 0.470 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.058 4.114 -1.011 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.374 2.513 -0.641 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.003 2.641 2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.318 1.208 1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.638 1.941 2.299 1.00 0.00 H new ATOM 346 N ALA A 22 9.220 0.738 0.980 1.00 0.00 N ATOM 347 CA ALA A 22 10.301 0.174 1.766 1.00 0.00 C ATOM 348 C ALA A 22 11.527 -0.130 0.900 1.00 0.00 C ATOM 349 O ALA A 22 12.637 0.264 1.256 1.00 0.00 O ATOM 350 CB ALA A 22 9.813 -1.071 2.481 1.00 0.00 C ATOM 0 H ALA A 22 8.399 0.138 0.902 1.00 0.00 H new ATOM 0 HA ALA A 22 10.612 0.910 2.508 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.626 -1.494 3.071 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.984 -0.811 3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.478 -1.804 1.747 1.00 0.00 H new ATOM 356 N PRO A 23 11.366 -0.801 -0.264 1.00 0.00 N ATOM 357 CA PRO A 23 12.500 -1.132 -1.119 1.00 0.00 C ATOM 358 C PRO A 23 13.073 0.106 -1.783 1.00 0.00 C ATOM 359 O PRO A 23 14.244 0.140 -2.157 1.00 0.00 O ATOM 360 CB PRO A 23 11.921 -2.080 -2.178 1.00 0.00 C ATOM 361 CG PRO A 23 10.561 -2.437 -1.690 1.00 0.00 C ATOM 362 CD PRO A 23 10.111 -1.284 -0.848 1.00 0.00 C ATOM 0 HA PRO A 23 13.316 -1.578 -0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 23 11.874 -1.597 -3.154 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.543 -2.968 -2.292 1.00 0.00 H new ATOM 0 HG2 PRO A 23 9.878 -2.602 -2.523 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.584 -3.359 -1.109 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.620 -0.515 -1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.401 -1.595 -0.082 1.00 0.00 H new ATOM 370 N VAL A 24 12.245 1.135 -1.921 1.00 0.00 N ATOM 371 CA VAL A 24 12.700 2.364 -2.552 1.00 0.00 C ATOM 372 C VAL A 24 13.582 3.156 -1.589 1.00 0.00 C ATOM 373 O VAL A 24 14.645 3.630 -1.966 1.00 0.00 O ATOM 374 CB VAL A 24 11.539 3.235 -3.101 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.575 2.372 -3.885 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.811 4.005 -2.014 1.00 0.00 C ATOM 0 H VAL A 24 11.273 1.143 -1.611 1.00 0.00 H new ATOM 0 HA VAL A 24 13.291 2.077 -3.421 1.00 0.00 H new ATOM 0 HB VAL A 24 11.980 3.982 -3.761 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.762 2.990 -4.268 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.100 1.905 -4.719 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.167 1.598 -3.234 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.010 4.595 -2.460 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.388 3.305 -1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.511 4.669 -1.507 1.00 0.00 H new ATOM 386 N VAL A 25 13.168 3.241 -0.330 1.00 0.00 N ATOM 387 CA VAL A 25 13.956 3.908 0.704 1.00 0.00 C ATOM 388 C VAL A 25 15.190 3.115 1.009 1.00 0.00 C ATOM 389 O VAL A 25 16.205 3.650 1.416 1.00 0.00 O ATOM 390 CB VAL A 25 13.129 4.099 1.981 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.947 4.762 3.075 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.911 4.928 1.651 1.00 0.00 C ATOM 0 H VAL A 25 12.285 2.854 0.003 1.00 0.00 H new ATOM 0 HA VAL A 25 14.247 4.889 0.329 1.00 0.00 H new ATOM 0 HB VAL A 25 12.821 3.123 2.356 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.332 4.883 3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.810 4.140 3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.287 5.740 2.733 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.314 5.071 2.551 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.225 5.898 1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.314 4.414 0.898 1.00 0.00 H new ATOM 402 N ALA A 26 15.109 1.842 0.767 1.00 0.00 N ATOM 403 CA ALA A 26 16.257 0.987 0.887 1.00 0.00 C ATOM 404 C ALA A 26 17.284 1.328 -0.186 1.00 0.00 C ATOM 405 O ALA A 26 18.454 0.967 -0.083 1.00 0.00 O ATOM 406 CB ALA A 26 15.788 -0.434 0.797 1.00 0.00 C ATOM 0 H ALA A 26 14.253 1.366 0.482 1.00 0.00 H new ATOM 0 HA ALA A 26 16.753 1.133 1.847 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.642 -1.105 0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.083 -0.636 1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.298 -0.595 -0.163 1.00 0.00 H new ATOM 412 N ALA A 27 16.828 2.055 -1.201 1.00 0.00 N ATOM 413 CA ALA A 27 17.697 2.533 -2.269 1.00 0.00 C ATOM 414 C ALA A 27 18.096 3.982 -2.010 1.00 0.00 C ATOM 415 O ALA A 27 19.154 4.441 -2.446 1.00 0.00 O ATOM 416 CB ALA A 27 16.996 2.408 -3.618 1.00 0.00 C ATOM 0 H ALA A 27 15.851 2.328 -1.306 1.00 0.00 H new ATOM 0 HA ALA A 27 18.598 1.920 -2.290 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.657 2.769 -4.406 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.747 1.363 -3.803 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.083 3.003 -3.610 1.00 0.00 H new ATOM 422 N PHE A 28 17.230 4.696 -1.301 1.00 0.00 N ATOM 423 CA PHE A 28 17.475 6.085 -0.941 1.00 0.00 C ATOM 424 C PHE A 28 18.344 6.181 0.307 1.00 0.00 C ATOM 425 O PHE A 28 19.051 7.167 0.517 1.00 0.00 O ATOM 426 CB PHE A 28 16.144 6.803 -0.724 1.00 0.00 C ATOM 427 CG PHE A 28 15.444 7.153 -1.994 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.378 6.395 -2.402 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.854 8.214 -2.783 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.719 6.670 -3.565 1.00 0.00 C ATOM 431 CE2 PHE A 28 15.193 8.506 -3.962 1.00 0.00 C ATOM 432 CZ PHE A 28 14.120 7.729 -4.356 1.00 0.00 C ATOM 0 H PHE A 28 16.341 4.329 -0.961 1.00 0.00 H new ATOM 0 HA PHE A 28 18.012 6.567 -1.758 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.492 6.170 -0.122 1.00 0.00 H new ATOM 0 HB3 PHE A 28 16.320 7.714 -0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.053 5.565 -1.792 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.695 8.817 -2.476 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.882 6.058 -3.868 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.514 9.337 -4.572 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.599 7.948 -5.276 1.00 0.00 H new ATOM 442 N ALA A 29 18.282 5.149 1.129 1.00 0.00 N ATOM 443 CA ALA A 29 19.060 5.087 2.349 1.00 0.00 C ATOM 444 C ALA A 29 20.404 4.413 2.093 1.00 0.00 C ATOM 445 O ALA A 29 21.451 5.053 2.201 1.00 0.00 O ATOM 446 CB ALA A 29 18.280 4.356 3.430 1.00 0.00 C ATOM 0 H ALA A 29 17.692 4.333 0.968 1.00 0.00 H new ATOM 0 HA ALA A 29 19.255 6.102 2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.874 4.315 4.343 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.348 4.885 3.627 1.00 0.00 H new ATOM 0 HB3 ALA A 29 18.058 3.342 3.096 1.00 0.00 H new ATOM 452 N ARG A 30 20.386 3.132 1.735 1.00 0.00 N ATOM 453 CA ARG A 30 21.633 2.426 1.472 1.00 0.00 C ATOM 454 C ARG A 30 21.736 2.033 -0.003 1.00 0.00 C ATOM 455 O ARG A 30 21.634 0.831 -0.331 1.00 0.00 O ATOM 456 CB ARG A 30 21.804 1.201 2.393 1.00 0.00 C ATOM 457 CG ARG A 30 20.693 0.163 2.316 1.00 0.00 C ATOM 458 CD ARG A 30 19.550 0.461 3.271 1.00 0.00 C ATOM 459 NE ARG A 30 18.472 -0.510 3.114 1.00 0.00 N ATOM 460 CZ ARG A 30 17.702 -0.951 4.108 1.00 0.00 C ATOM 461 NH1 ARG A 30 17.883 -0.511 5.347 1.00 0.00 N ATOM 462 NH2 ARG A 30 16.757 -1.846 3.857 1.00 0.00 N ATOM 463 OXT ARG A 30 21.927 2.940 -0.836 1.00 0.00 O ATOM 0 H ARG A 30 19.540 2.573 1.622 1.00 0.00 H new ATOM 0 HA ARG A 30 22.451 3.110 1.697 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.749 0.715 2.150 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.880 1.550 3.423 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.309 0.122 1.297 1.00 0.00 H new ATOM 0 HG3 ARG A 30 21.104 -0.821 2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.915 0.442 4.298 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.169 1.466 3.086 1.00 0.00 H new ATOM 0 HE ARG A 30 18.296 -0.876 2.179 1.00 0.00 H new ATOM 0 HH11 ARG A 30 18.616 0.170 5.544 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.289 -0.854 6.102 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.623 -2.193 2.907 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.164 -2.188 4.614 1.00 0.00 H new TER 477 ARG A 30