USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=7 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+ 144:sc= 0.00451 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.121 K(o=0.12,f=-4.3!) USER MOD Single : A 4 LYS NZ :NH3+ -129:sc= -0.0421 (180deg=-0.74) USER MOD Single : A 5 GLN : amide:sc= -0.194 K(o=-0.19,f=-0.8) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0122) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.302 F(o=-1.7,f=-0.3) USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= -0.0565 (180deg=-0.349) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= 0.02 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.743 9.222 -4.853 1.00 0.00 N ATOM 2 CA LYS A 1 -20.191 7.888 -4.394 1.00 0.00 C ATOM 3 C LYS A 1 -19.324 7.405 -3.241 1.00 0.00 C ATOM 4 O LYS A 1 -18.097 7.498 -3.295 1.00 0.00 O ATOM 5 CB LYS A 1 -20.120 6.876 -5.544 1.00 0.00 C ATOM 6 CG LYS A 1 -20.583 5.480 -5.150 1.00 0.00 C ATOM 7 CD LYS A 1 -20.483 4.496 -6.306 1.00 0.00 C ATOM 8 CE LYS A 1 -19.041 4.258 -6.730 1.00 0.00 C ATOM 9 NZ LYS A 1 -18.945 3.218 -7.784 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.850 9.288 -5.885 1.00 0.00 H new ATOM 0 H2 LYS A 1 -20.320 9.958 -4.397 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.744 9.359 -4.599 1.00 0.00 H new ATOM 0 HA LYS A 1 -21.223 7.974 -4.055 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.733 7.234 -6.372 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -19.094 6.821 -5.907 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.981 5.121 -4.316 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -21.615 5.526 -4.802 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.936 3.548 -6.015 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -21.052 4.875 -7.155 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.611 5.190 -7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.452 3.955 -5.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -17.948 3.082 -8.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.333 2.323 -7.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -19.487 3.519 -8.619 1.00 0.00 H new ATOM 25 N ILE A 2 -19.962 6.894 -2.199 1.00 0.00 N ATOM 26 CA ILE A 2 -19.255 6.331 -1.073 1.00 0.00 C ATOM 27 C ILE A 2 -19.003 4.846 -1.318 1.00 0.00 C ATOM 28 O ILE A 2 -19.882 4.134 -1.805 1.00 0.00 O ATOM 29 CB ILE A 2 -20.058 6.510 0.227 1.00 0.00 C ATOM 30 CG1 ILE A 2 -20.317 7.993 0.495 1.00 0.00 C ATOM 31 CG2 ILE A 2 -19.313 5.877 1.382 1.00 0.00 C ATOM 32 CD1 ILE A 2 -21.173 8.248 1.714 1.00 0.00 C ATOM 0 H ILE A 2 -20.978 6.861 -2.116 1.00 0.00 H new ATOM 0 HA ILE A 2 -18.305 6.855 -0.966 1.00 0.00 H new ATOM 0 HB ILE A 2 -21.022 6.013 0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -19.362 8.503 0.619 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -20.802 8.432 -0.377 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -19.886 6.007 2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -19.176 4.813 1.187 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -18.339 6.354 1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -21.314 9.321 1.841 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -22.143 7.767 1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -20.680 7.840 2.596 1.00 0.00 H new ATOM 44 N ASN A 3 -17.806 4.386 -0.995 1.00 0.00 N ATOM 45 CA ASN A 3 -17.432 3.002 -1.236 1.00 0.00 C ATOM 46 C ASN A 3 -16.646 2.443 -0.058 1.00 0.00 C ATOM 47 O ASN A 3 -15.633 3.007 0.351 1.00 0.00 O ATOM 48 CB ASN A 3 -16.610 2.915 -2.519 1.00 0.00 C ATOM 49 CG ASN A 3 -16.122 1.514 -2.831 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.745 0.519 -2.455 1.00 0.00 O ATOM 51 ND2 ASN A 3 -15.004 1.431 -3.530 1.00 0.00 N ATOM 0 H ASN A 3 -17.075 4.952 -0.564 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.336 2.404 -1.348 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.213 3.275 -3.353 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -15.751 3.580 -2.436 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.625 0.517 -3.779 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.520 2.281 -3.821 1.00 0.00 H new ATOM 58 N LYS A 4 -17.118 1.326 0.478 1.00 0.00 N ATOM 59 CA LYS A 4 -16.496 0.710 1.639 1.00 0.00 C ATOM 60 C LYS A 4 -15.560 -0.406 1.214 1.00 0.00 C ATOM 61 O LYS A 4 -14.699 -0.832 1.983 1.00 0.00 O ATOM 62 CB LYS A 4 -17.553 0.169 2.605 1.00 0.00 C ATOM 63 CG LYS A 4 -18.416 1.245 3.248 1.00 0.00 C ATOM 64 CD LYS A 4 -17.570 2.257 4.003 1.00 0.00 C ATOM 65 CE LYS A 4 -18.420 3.180 4.862 1.00 0.00 C ATOM 66 NZ LYS A 4 -19.407 3.943 4.058 1.00 0.00 N ATOM 0 H LYS A 4 -17.934 0.827 0.124 1.00 0.00 H new ATOM 0 HA LYS A 4 -15.918 1.477 2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -18.198 -0.526 2.068 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.055 -0.400 3.390 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -18.997 1.755 2.479 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.128 0.782 3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -16.853 1.732 4.634 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -16.994 2.850 3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -18.944 2.592 5.615 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -17.772 3.876 5.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -19.333 4.955 4.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -19.214 3.802 3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -20.367 3.608 4.277 1.00 0.00 H new ATOM 80 N GLN A 5 -15.716 -0.876 -0.015 1.00 0.00 N ATOM 81 CA GLN A 5 -14.815 -1.882 -0.547 1.00 0.00 C ATOM 82 C GLN A 5 -13.424 -1.282 -0.681 1.00 0.00 C ATOM 83 O GLN A 5 -12.416 -1.942 -0.434 1.00 0.00 O ATOM 84 CB GLN A 5 -15.298 -2.389 -1.902 1.00 0.00 C ATOM 85 CG GLN A 5 -14.477 -3.550 -2.435 1.00 0.00 C ATOM 86 CD GLN A 5 -14.497 -4.750 -1.509 1.00 0.00 C ATOM 87 OE1 GLN A 5 -15.479 -4.994 -0.808 1.00 0.00 O ATOM 88 NE2 GLN A 5 -13.411 -5.505 -1.493 1.00 0.00 N ATOM 0 H GLN A 5 -16.452 -0.579 -0.656 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.789 -2.730 0.138 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.340 -2.698 -1.816 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.267 -1.570 -2.621 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.860 -3.843 -3.412 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.447 -3.225 -2.581 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -12.617 -5.270 -2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.367 -6.323 -0.885 1.00 0.00 H new ATOM 97 N LYS A 6 -13.397 -0.010 -1.059 1.00 0.00 N ATOM 98 CA LYS A 6 -12.168 0.767 -1.161 1.00 0.00 C ATOM 99 C LYS A 6 -11.337 0.673 0.116 1.00 0.00 C ATOM 100 O LYS A 6 -10.107 0.651 0.065 1.00 0.00 O ATOM 101 CB LYS A 6 -12.521 2.207 -1.458 1.00 0.00 C ATOM 102 CG LYS A 6 -11.446 3.191 -1.058 1.00 0.00 C ATOM 103 CD LYS A 6 -11.760 4.578 -1.565 1.00 0.00 C ATOM 104 CE LYS A 6 -12.979 5.166 -0.872 1.00 0.00 C ATOM 105 NZ LYS A 6 -13.278 6.541 -1.347 1.00 0.00 N ATOM 0 H LYS A 6 -14.235 0.516 -1.306 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.562 0.360 -1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.717 2.311 -2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.445 2.460 -0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.353 3.210 0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.485 2.865 -1.455 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.900 5.228 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.934 4.542 -2.640 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -13.842 4.525 -1.050 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.811 5.183 0.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -14.116 6.905 -0.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.465 7.160 -1.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.463 6.522 -2.370 1.00 0.00 H new ATOM 119 N ILE A 7 -12.014 0.602 1.253 1.00 0.00 N ATOM 120 CA ILE A 7 -11.336 0.458 2.532 1.00 0.00 C ATOM 121 C ILE A 7 -10.447 -0.785 2.552 1.00 0.00 C ATOM 122 O ILE A 7 -9.316 -0.728 3.034 1.00 0.00 O ATOM 123 CB ILE A 7 -12.318 0.440 3.716 1.00 0.00 C ATOM 124 CG1 ILE A 7 -12.814 1.857 3.975 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.653 -0.120 4.963 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.135 2.165 3.335 1.00 0.00 C ATOM 0 H ILE A 7 -13.031 0.642 1.315 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.703 1.337 2.649 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.161 -0.205 3.468 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -12.898 2.011 5.051 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.070 2.564 3.609 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.367 -0.122 5.786 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.318 -1.139 4.770 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.796 0.500 5.228 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.420 3.192 3.565 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.053 2.045 2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -14.893 1.483 3.719 1.00 0.00 H new ATOM 138 N LYS A 8 -10.926 -1.894 1.990 1.00 0.00 N ATOM 139 CA LYS A 8 -10.116 -3.109 1.951 1.00 0.00 C ATOM 140 C LYS A 8 -9.063 -2.972 0.885 1.00 0.00 C ATOM 141 O LYS A 8 -8.015 -3.597 0.958 1.00 0.00 O ATOM 142 CB LYS A 8 -10.915 -4.374 1.654 1.00 0.00 C ATOM 143 CG LYS A 8 -12.129 -4.598 2.536 1.00 0.00 C ATOM 144 CD LYS A 8 -13.281 -3.724 2.099 1.00 0.00 C ATOM 145 CE LYS A 8 -14.616 -4.357 2.440 1.00 0.00 C ATOM 146 NZ LYS A 8 -14.800 -4.521 3.906 1.00 0.00 N ATOM 0 H LYS A 8 -11.849 -1.976 1.565 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.686 -3.215 2.947 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.243 -4.341 0.615 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.252 -5.234 1.752 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.426 -5.646 2.494 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.875 -4.380 3.573 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.204 -2.750 2.582 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.222 -3.552 1.024 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -15.421 -3.740 2.041 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.689 -5.330 1.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.746 -4.910 4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.077 -5.171 4.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.706 -3.597 4.373 1.00 0.00 H new ATOM 160 N ASN A 9 -9.354 -2.167 -0.123 1.00 0.00 N ATOM 161 CA ASN A 9 -8.401 -1.940 -1.190 1.00 0.00 C ATOM 162 C ASN A 9 -7.169 -1.259 -0.631 1.00 0.00 C ATOM 163 O ASN A 9 -6.053 -1.763 -0.755 1.00 0.00 O ATOM 164 CB ASN A 9 -8.987 -1.072 -2.306 1.00 0.00 C ATOM 165 CG ASN A 9 -9.940 -1.804 -3.226 1.00 0.00 C ATOM 166 OD1 ASN A 9 -11.196 -1.891 -2.825 1.00 0.00 O flip ATOM 167 ND2 ASN A 9 -9.544 -2.304 -4.278 1.00 0.00 N flip ATOM 0 H ASN A 9 -10.236 -1.664 -0.223 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.144 -2.910 -1.615 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.510 -0.227 -1.857 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.170 -0.662 -2.899 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.565 -2.213 -4.549 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -10.195 -2.810 -4.879 1.00 0.00 H new ATOM 174 N GLY A 10 -7.391 -0.119 0.012 1.00 0.00 N ATOM 175 CA GLY A 10 -6.308 0.622 0.616 1.00 0.00 C ATOM 176 C GLY A 10 -5.645 -0.142 1.734 1.00 0.00 C ATOM 177 O GLY A 10 -4.461 0.044 1.996 1.00 0.00 O ATOM 0 H GLY A 10 -8.312 0.306 0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.567 0.863 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.689 1.568 1.001 1.00 0.00 H new ATOM 181 N ALA A 11 -6.404 -1.007 2.387 1.00 0.00 N ATOM 182 CA ALA A 11 -5.863 -1.843 3.445 1.00 0.00 C ATOM 183 C ALA A 11 -5.031 -2.981 2.857 1.00 0.00 C ATOM 184 O ALA A 11 -4.040 -3.413 3.445 1.00 0.00 O ATOM 185 CB ALA A 11 -6.992 -2.385 4.307 1.00 0.00 C ATOM 0 H ALA A 11 -7.397 -1.148 2.202 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.208 -1.239 4.072 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.578 -3.011 5.098 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.541 -1.555 4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.667 -2.979 3.691 1.00 0.00 H new ATOM 191 N LYS A 12 -5.430 -3.445 1.681 1.00 0.00 N ATOM 192 CA LYS A 12 -4.742 -4.532 1.001 1.00 0.00 C ATOM 193 C LYS A 12 -3.450 -4.034 0.363 1.00 0.00 C ATOM 194 O LYS A 12 -2.421 -4.710 0.398 1.00 0.00 O ATOM 195 CB LYS A 12 -5.691 -5.182 -0.013 1.00 0.00 C ATOM 196 CG LYS A 12 -5.016 -5.978 -1.111 1.00 0.00 C ATOM 197 CD LYS A 12 -4.624 -5.060 -2.241 1.00 0.00 C ATOM 198 CE LYS A 12 -4.150 -5.826 -3.465 1.00 0.00 C ATOM 199 NZ LYS A 12 -5.215 -6.698 -4.027 1.00 0.00 N ATOM 0 H LYS A 12 -6.236 -3.080 1.174 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.454 -5.297 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.374 -5.840 0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.296 -4.401 -0.472 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.133 -6.482 -0.717 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.689 -6.753 -1.477 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.476 -4.436 -2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.833 -4.390 -1.905 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.820 -5.121 -4.228 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.286 -6.435 -3.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.970 -6.959 -5.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.300 -7.559 -3.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.121 -6.187 -4.022 1.00 0.00 H new ATOM 213 N LYS A 13 -3.496 -2.838 -0.199 1.00 0.00 N ATOM 214 CA LYS A 13 -2.330 -2.248 -0.804 1.00 0.00 C ATOM 215 C LYS A 13 -1.520 -1.533 0.246 1.00 0.00 C ATOM 216 O LYS A 13 -0.442 -1.080 -0.024 1.00 0.00 O ATOM 217 CB LYS A 13 -2.719 -1.257 -1.882 1.00 0.00 C ATOM 218 CG LYS A 13 -3.499 -0.088 -1.314 1.00 0.00 C ATOM 219 CD LYS A 13 -2.793 1.240 -1.489 1.00 0.00 C ATOM 220 CE LYS A 13 -3.585 2.337 -0.804 1.00 0.00 C ATOM 221 NZ LYS A 13 -2.852 3.626 -0.760 1.00 0.00 N ATOM 0 H LYS A 13 -4.335 -2.260 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.742 -3.047 -1.255 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.821 -0.889 -2.379 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.319 -1.761 -2.640 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.474 -0.040 -1.798 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.678 -0.260 -0.253 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.789 1.187 -1.068 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.682 1.467 -2.549 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.531 2.478 -1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.827 2.026 0.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.436 4.341 -0.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.961 3.501 -0.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.644 3.940 -1.729 1.00 0.00 H new ATOM 235 N ALA A 14 -2.048 -1.399 1.443 1.00 0.00 N ATOM 236 CA ALA A 14 -1.242 -0.866 2.532 1.00 0.00 C ATOM 237 C ALA A 14 -0.130 -1.849 2.827 1.00 0.00 C ATOM 238 O ALA A 14 0.933 -1.492 3.326 1.00 0.00 O ATOM 239 CB ALA A 14 -2.083 -0.611 3.770 1.00 0.00 C ATOM 0 H ALA A 14 -3.007 -1.643 1.689 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.820 0.094 2.235 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.451 -0.214 4.564 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.867 0.109 3.535 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.536 -1.545 4.101 1.00 0.00 H new ATOM 245 N LEU A 15 -0.402 -3.094 2.490 1.00 0.00 N ATOM 246 CA LEU A 15 0.570 -4.158 2.563 1.00 0.00 C ATOM 247 C LEU A 15 1.327 -4.244 1.245 1.00 0.00 C ATOM 248 O LEU A 15 2.529 -4.505 1.210 1.00 0.00 O ATOM 249 CB LEU A 15 -0.165 -5.461 2.819 1.00 0.00 C ATOM 250 CG LEU A 15 -1.313 -5.338 3.811 1.00 0.00 C ATOM 251 CD1 LEU A 15 -2.204 -6.568 3.753 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.782 -5.125 5.221 1.00 0.00 C ATOM 0 H LEU A 15 -1.317 -3.395 2.154 1.00 0.00 H new ATOM 0 HA LEU A 15 1.281 -3.967 3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.554 -5.839 1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.545 -6.200 3.190 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.912 -4.469 3.537 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.019 -6.461 4.469 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.615 -6.673 2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.618 -7.454 3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.618 -5.039 5.915 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.158 -5.972 5.507 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.189 -4.211 5.252 1.00 0.00 H new ATOM 264 N GLY A 16 0.597 -3.992 0.163 1.00 0.00 N ATOM 265 CA GLY A 16 1.159 -4.064 -1.168 1.00 0.00 C ATOM 266 C GLY A 16 2.125 -2.939 -1.429 1.00 0.00 C ATOM 267 O GLY A 16 3.264 -3.154 -1.840 1.00 0.00 O ATOM 0 H GLY A 16 -0.390 -3.735 0.190 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.670 -5.018 -1.296 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.356 -4.031 -1.904 1.00 0.00 H new ATOM 271 N VAL A 17 1.658 -1.738 -1.150 1.00 0.00 N ATOM 272 CA VAL A 17 2.419 -0.518 -1.400 1.00 0.00 C ATOM 273 C VAL A 17 3.521 -0.357 -0.373 1.00 0.00 C ATOM 274 O VAL A 17 4.486 0.366 -0.586 1.00 0.00 O ATOM 275 CB VAL A 17 1.498 0.717 -1.382 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.253 1.239 0.028 1.00 0.00 C ATOM 277 CG2 VAL A 17 2.027 1.812 -2.296 1.00 0.00 C ATOM 0 H VAL A 17 0.738 -1.574 -0.742 1.00 0.00 H new ATOM 0 HA VAL A 17 2.869 -0.601 -2.389 1.00 0.00 H new ATOM 0 HB VAL A 17 0.531 0.395 -1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.598 2.109 -0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.782 0.460 0.628 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.203 1.522 0.482 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.356 2.670 -2.262 1.00 0.00 H new ATOM 0 HG22 VAL A 17 3.020 2.115 -1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.085 1.437 -3.318 1.00 0.00 H new ATOM 287 N ALA A 18 3.363 -1.043 0.738 1.00 0.00 N ATOM 288 CA ALA A 18 4.411 -1.103 1.754 1.00 0.00 C ATOM 289 C ALA A 18 5.692 -1.690 1.165 1.00 0.00 C ATOM 290 O ALA A 18 6.797 -1.398 1.623 1.00 0.00 O ATOM 291 CB ALA A 18 3.959 -1.921 2.952 1.00 0.00 C ATOM 0 H ALA A 18 2.521 -1.570 0.968 1.00 0.00 H new ATOM 0 HA ALA A 18 4.614 -0.087 2.091 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.757 -1.951 3.694 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.072 -1.464 3.391 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.724 -2.936 2.632 1.00 0.00 H new ATOM 297 N SER A 19 5.536 -2.489 0.120 1.00 0.00 N ATOM 298 CA SER A 19 6.663 -3.092 -0.561 1.00 0.00 C ATOM 299 C SER A 19 7.044 -2.231 -1.749 1.00 0.00 C ATOM 300 O SER A 19 7.879 -2.600 -2.571 1.00 0.00 O ATOM 301 CB SER A 19 6.290 -4.490 -1.031 1.00 0.00 C ATOM 302 OG SER A 19 5.806 -5.272 0.046 1.00 0.00 O ATOM 0 H SER A 19 4.628 -2.734 -0.275 1.00 0.00 H new ATOM 0 HA SER A 19 7.510 -3.164 0.122 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.530 -4.426 -1.810 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.160 -4.973 -1.475 1.00 0.00 H new ATOM 0 HG SER A 19 5.571 -6.166 -0.279 1.00 0.00 H new ATOM 308 N LYS A 20 6.406 -1.075 -1.832 1.00 0.00 N ATOM 309 CA LYS A 20 6.664 -0.129 -2.887 1.00 0.00 C ATOM 310 C LYS A 20 7.318 1.103 -2.295 1.00 0.00 C ATOM 311 O LYS A 20 7.525 2.106 -2.972 1.00 0.00 O ATOM 312 CB LYS A 20 5.366 0.254 -3.603 1.00 0.00 C ATOM 313 CG LYS A 20 4.929 -0.719 -4.697 1.00 0.00 C ATOM 314 CD LYS A 20 4.820 -2.147 -4.187 1.00 0.00 C ATOM 315 CE LYS A 20 4.206 -3.072 -5.222 1.00 0.00 C ATOM 316 NZ LYS A 20 4.075 -4.460 -4.709 1.00 0.00 N ATOM 0 H LYS A 20 5.695 -0.773 -1.166 1.00 0.00 H new ATOM 0 HA LYS A 20 7.330 -0.584 -3.620 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.568 0.330 -2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.488 1.243 -4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.965 -0.404 -5.097 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.643 -0.683 -5.520 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.810 -2.512 -3.916 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.215 -2.164 -3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.224 -2.696 -5.509 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.823 -3.073 -6.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.358 -4.969 -5.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.989 -4.949 -4.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.787 -4.435 -3.710 1.00 0.00 H new ATOM 330 N VAL A 21 7.643 1.001 -1.012 1.00 0.00 N ATOM 331 CA VAL A 21 8.184 2.117 -0.259 1.00 0.00 C ATOM 332 C VAL A 21 9.394 1.670 0.551 1.00 0.00 C ATOM 333 O VAL A 21 10.367 2.401 0.699 1.00 0.00 O ATOM 334 CB VAL A 21 7.123 2.731 0.691 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.846 3.058 -0.059 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.824 1.807 1.865 1.00 0.00 C ATOM 0 H VAL A 21 7.538 0.144 -0.469 1.00 0.00 H new ATOM 0 HA VAL A 21 8.485 2.881 -0.976 1.00 0.00 H new ATOM 0 HB VAL A 21 7.540 3.657 1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.119 3.487 0.630 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.063 3.775 -0.851 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.438 2.147 -0.496 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.077 2.269 2.510 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.444 0.856 1.492 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.738 1.634 2.434 1.00 0.00 H new ATOM 346 N ALA A 22 9.334 0.451 1.057 1.00 0.00 N ATOM 347 CA ALA A 22 10.430 -0.106 1.826 1.00 0.00 C ATOM 348 C ALA A 22 11.668 -0.330 0.956 1.00 0.00 C ATOM 349 O ALA A 22 12.762 0.080 1.341 1.00 0.00 O ATOM 350 CB ALA A 22 9.981 -1.394 2.490 1.00 0.00 C ATOM 0 H ALA A 22 8.535 -0.173 0.948 1.00 0.00 H new ATOM 0 HA ALA A 22 10.713 0.608 2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.805 -1.812 3.068 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.141 -1.188 3.153 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.674 -2.109 1.727 1.00 0.00 H new ATOM 356 N PRO A 23 11.535 -0.953 -0.238 1.00 0.00 N ATOM 357 CA PRO A 23 12.676 -1.193 -1.111 1.00 0.00 C ATOM 358 C PRO A 23 13.173 0.095 -1.744 1.00 0.00 C ATOM 359 O PRO A 23 14.331 0.196 -2.146 1.00 0.00 O ATOM 360 CB PRO A 23 12.143 -2.139 -2.194 1.00 0.00 C ATOM 361 CG PRO A 23 10.798 -2.565 -1.725 1.00 0.00 C ATOM 362 CD PRO A 23 10.300 -1.467 -0.838 1.00 0.00 C ATOM 0 HA PRO A 23 13.520 -1.609 -0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.081 -1.635 -3.159 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.803 -2.997 -2.325 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.124 -2.722 -2.567 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.855 -3.509 -1.182 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.773 -0.698 -1.403 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.607 -1.839 -0.083 1.00 0.00 H new ATOM 370 N VAL A 24 12.295 1.090 -1.825 1.00 0.00 N ATOM 371 CA VAL A 24 12.675 2.362 -2.422 1.00 0.00 C ATOM 372 C VAL A 24 13.501 3.187 -1.440 1.00 0.00 C ATOM 373 O VAL A 24 14.515 3.760 -1.809 1.00 0.00 O ATOM 374 CB VAL A 24 11.471 3.177 -2.956 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.582 2.291 -3.800 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.676 3.844 -1.849 1.00 0.00 C ATOM 0 H VAL A 24 11.333 1.041 -1.491 1.00 0.00 H new ATOM 0 HA VAL A 24 13.286 2.125 -3.293 1.00 0.00 H new ATOM 0 HB VAL A 24 11.871 3.981 -3.574 1.00 0.00 H new ATOM 0 HG11 VAL A 24 9.738 2.871 -4.172 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.153 1.900 -4.642 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.214 1.462 -3.195 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.845 4.401 -2.282 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.289 3.084 -1.170 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.322 4.527 -1.298 1.00 0.00 H new ATOM 386 N VAL A 25 13.094 3.204 -0.173 1.00 0.00 N ATOM 387 CA VAL A 25 13.871 3.869 0.874 1.00 0.00 C ATOM 388 C VAL A 25 15.151 3.119 1.099 1.00 0.00 C ATOM 389 O VAL A 25 16.151 3.667 1.532 1.00 0.00 O ATOM 390 CB VAL A 25 13.072 3.963 2.185 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.903 4.605 3.288 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.812 4.765 1.944 1.00 0.00 C ATOM 0 H VAL A 25 12.233 2.766 0.155 1.00 0.00 H new ATOM 0 HA VAL A 25 14.095 4.885 0.548 1.00 0.00 H new ATOM 0 HB VAL A 25 12.809 2.956 2.510 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.313 4.659 4.203 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.796 4.006 3.466 1.00 0.00 H new ATOM 0 HG13 VAL A 25 14.195 5.610 2.985 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.242 4.834 2.871 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.077 5.766 1.605 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.207 4.273 1.182 1.00 0.00 H new ATOM 402 N ALA A 26 15.120 1.869 0.741 1.00 0.00 N ATOM 403 CA ALA A 26 16.298 1.047 0.762 1.00 0.00 C ATOM 404 C ALA A 26 17.234 1.424 -0.380 1.00 0.00 C ATOM 405 O ALA A 26 18.345 0.913 -0.485 1.00 0.00 O ATOM 406 CB ALA A 26 15.862 -0.382 0.683 1.00 0.00 C ATOM 0 H ALA A 26 14.277 1.388 0.426 1.00 0.00 H new ATOM 0 HA ALA A 26 16.859 1.200 1.684 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.738 -1.031 0.697 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.224 -0.615 1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.306 -0.542 -0.241 1.00 0.00 H new ATOM 412 N ALA A 27 16.760 2.324 -1.231 1.00 0.00 N ATOM 413 CA ALA A 27 17.570 2.888 -2.295 1.00 0.00 C ATOM 414 C ALA A 27 17.851 4.360 -2.007 1.00 0.00 C ATOM 415 O ALA A 27 18.808 4.935 -2.519 1.00 0.00 O ATOM 416 CB ALA A 27 16.866 2.738 -3.636 1.00 0.00 C ATOM 0 H ALA A 27 15.805 2.681 -1.201 1.00 0.00 H new ATOM 0 HA ALA A 27 18.516 2.348 -2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 27 17.487 3.166 -4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 27 16.697 1.681 -3.842 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.909 3.259 -3.605 1.00 0.00 H new ATOM 422 N PHE A 28 17.000 4.963 -1.178 1.00 0.00 N ATOM 423 CA PHE A 28 17.164 6.352 -0.780 1.00 0.00 C ATOM 424 C PHE A 28 18.092 6.443 0.418 1.00 0.00 C ATOM 425 O PHE A 28 18.803 7.431 0.605 1.00 0.00 O ATOM 426 CB PHE A 28 15.802 6.972 -0.459 1.00 0.00 C ATOM 427 CG PHE A 28 15.022 7.350 -1.669 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.044 6.505 -2.122 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.263 8.529 -2.354 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.310 6.805 -3.232 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.524 8.847 -3.479 1.00 0.00 C ATOM 432 CZ PHE A 28 13.543 7.980 -3.920 1.00 0.00 C ATOM 0 H PHE A 28 16.186 4.504 -0.769 1.00 0.00 H new ATOM 0 HA PHE A 28 17.609 6.909 -1.604 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.220 6.265 0.132 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.951 7.858 0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.850 5.585 -1.591 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.032 9.204 -2.008 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.546 6.123 -3.573 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.713 9.768 -4.010 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.961 8.220 -4.798 1.00 0.00 H new ATOM 442 N ALA A 29 18.075 5.399 1.225 1.00 0.00 N ATOM 443 CA ALA A 29 18.957 5.293 2.363 1.00 0.00 C ATOM 444 C ALA A 29 20.274 4.658 1.944 1.00 0.00 C ATOM 445 O ALA A 29 21.348 5.192 2.214 1.00 0.00 O ATOM 446 CB ALA A 29 18.297 4.485 3.463 1.00 0.00 C ATOM 0 H ALA A 29 17.448 4.603 1.107 1.00 0.00 H new ATOM 0 HA ALA A 29 19.162 6.292 2.748 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.972 4.412 4.316 1.00 0.00 H new ATOM 0 HB2 ALA A 29 17.374 4.976 3.772 1.00 0.00 H new ATOM 0 HB3 ALA A 29 18.070 3.485 3.094 1.00 0.00 H new ATOM 452 N ARG A 30 20.178 3.508 1.289 1.00 0.00 N ATOM 453 CA ARG A 30 21.344 2.843 0.731 1.00 0.00 C ATOM 454 C ARG A 30 21.648 3.375 -0.665 1.00 0.00 C ATOM 455 O ARG A 30 22.528 4.254 -0.794 1.00 0.00 O ATOM 456 CB ARG A 30 21.115 1.345 0.682 1.00 0.00 C ATOM 457 CG ARG A 30 21.134 0.691 2.046 1.00 0.00 C ATOM 458 CD ARG A 30 20.908 -0.792 1.911 1.00 0.00 C ATOM 459 NE ARG A 30 19.495 -1.153 2.038 1.00 0.00 N ATOM 460 CZ ARG A 30 19.001 -2.354 1.731 1.00 0.00 C ATOM 461 NH1 ARG A 30 19.772 -3.269 1.160 1.00 0.00 N ATOM 462 NH2 ARG A 30 17.732 -2.636 1.988 1.00 0.00 N ATOM 463 OXT ARG A 30 21.000 2.922 -1.631 1.00 0.00 O ATOM 0 H ARG A 30 19.299 3.016 1.132 1.00 0.00 H new ATOM 0 HA ARG A 30 22.201 3.049 1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 30 20.155 1.147 0.205 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.882 0.888 0.057 1.00 0.00 H new ATOM 0 HG2 ARG A 30 22.090 0.878 2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.362 1.129 2.679 1.00 0.00 H new ATOM 0 HD2 ARG A 30 21.281 -1.127 0.943 1.00 0.00 H new ATOM 0 HD3 ARG A 30 21.484 -1.316 2.673 1.00 0.00 H new ATOM 0 HE ARG A 30 18.849 -0.443 2.382 1.00 0.00 H new ATOM 0 HH11 ARG A 30 20.748 -3.057 0.953 1.00 0.00 H new ATOM 0 HH12 ARG A 30 19.389 -4.185 0.927 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.131 -1.935 2.421 1.00 0.00 H new ATOM 0 HH22 ARG A 30 17.356 -3.554 1.753 1.00 0.00 H new TER 477 ARG A 30