USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 178 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.651 -2.276 1.169 1.00 0.00 N ATOM 2 CA LYS A 1 15.442 -1.427 1.248 1.00 0.00 C ATOM 3 C LYS A 1 14.497 -2.061 0.199 1.00 0.00 C ATOM 4 O LYS A 1 14.394 -1.598 -0.941 1.00 0.00 O ATOM 5 CB LYS A 1 15.732 0.092 1.062 1.00 0.00 C ATOM 6 CG LYS A 1 16.586 0.560 -0.148 1.00 0.00 C ATOM 7 CD LYS A 1 18.105 0.638 0.116 1.00 0.00 C ATOM 8 CE LYS A 1 18.889 1.182 -1.093 1.00 0.00 C ATOM 9 NZ LYS A 1 20.334 1.248 -0.814 1.00 0.00 N ATOM 0 H1 LYS A 1 17.362 -1.931 1.845 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.401 -3.259 1.400 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.041 -2.236 0.206 1.00 0.00 H new ATOM 0 HA LYS A 1 14.985 -1.417 2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.772 0.604 1.003 1.00 0.00 H new ATOM 0 HB3 LYS A 1 16.226 0.445 1.967 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.412 -0.121 -0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.236 1.544 -0.462 1.00 0.00 H new ATOM 0 HD2 LYS A 1 18.288 1.277 0.980 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.478 -0.355 0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.713 0.544 -1.959 1.00 0.00 H new ATOM 0 HE3 LYS A 1 18.521 2.175 -1.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 20.832 1.618 -1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 20.503 1.877 -0.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 20.689 0.296 -0.594 1.00 0.00 H new ATOM 22 N MET A 2 13.833 -3.163 0.603 1.00 0.00 N ATOM 23 CA MET A 2 12.897 -3.912 -0.261 1.00 0.00 C ATOM 24 C MET A 2 11.699 -4.478 0.557 1.00 0.00 C ATOM 25 O MET A 2 11.448 -5.684 0.623 1.00 0.00 O ATOM 26 CB MET A 2 13.758 -4.924 -1.082 1.00 0.00 C ATOM 27 CG MET A 2 14.333 -6.145 -0.338 1.00 0.00 C ATOM 28 SD MET A 2 15.398 -7.085 -1.459 1.00 0.00 S ATOM 29 CE MET A 2 15.929 -8.423 -0.373 1.00 0.00 C ATOM 0 H MET A 2 13.930 -3.559 1.538 1.00 0.00 H new ATOM 0 HA MET A 2 12.381 -3.285 -0.988 1.00 0.00 H new ATOM 0 HB2 MET A 2 13.148 -5.291 -1.907 1.00 0.00 H new ATOM 0 HB3 MET A 2 14.592 -4.376 -1.521 1.00 0.00 H new ATOM 0 HG2 MET A 2 14.901 -5.819 0.533 1.00 0.00 H new ATOM 0 HG3 MET A 2 13.523 -6.777 0.027 1.00 0.00 H new ATOM 0 HE1 MET A 2 16.594 -9.092 -0.919 1.00 0.00 H new ATOM 0 HE2 MET A 2 16.457 -8.007 0.485 1.00 0.00 H new ATOM 0 HE3 MET A 2 15.057 -8.980 -0.028 1.00 0.00 H new ATOM 39 N ASN A 3 10.951 -3.541 1.164 1.00 0.00 N ATOM 40 CA ASN A 3 9.734 -3.797 1.963 1.00 0.00 C ATOM 41 C ASN A 3 8.769 -2.626 1.681 1.00 0.00 C ATOM 42 O ASN A 3 7.679 -2.892 1.166 1.00 0.00 O ATOM 43 CB ASN A 3 9.998 -4.029 3.478 1.00 0.00 C ATOM 44 CG ASN A 3 10.659 -5.376 3.829 1.00 0.00 C ATOM 45 OD1 ASN A 3 10.037 -6.434 3.740 1.00 0.00 O ATOM 46 ND2 ASN A 3 11.922 -5.368 4.228 1.00 0.00 N ATOM 0 H ASN A 3 11.183 -2.549 1.112 1.00 0.00 H new ATOM 0 HA ASN A 3 9.289 -4.744 1.659 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.633 -3.224 3.848 1.00 0.00 H new ATOM 0 HB3 ASN A 3 9.050 -3.958 4.011 1.00 0.00 H new ATOM 0 HD21 ASN A 3 12.388 -6.244 4.465 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.429 -4.486 4.298 1.00 0.00 H new ATOM 53 N MET A 4 9.144 -1.351 1.968 1.00 0.00 N ATOM 54 CA MET A 4 8.279 -0.174 1.665 1.00 0.00 C ATOM 55 C MET A 4 8.160 0.217 0.144 1.00 0.00 C ATOM 56 O MET A 4 7.698 1.301 -0.201 1.00 0.00 O ATOM 57 CB MET A 4 8.698 1.052 2.529 1.00 0.00 C ATOM 58 CG MET A 4 8.981 0.794 4.021 1.00 0.00 C ATOM 59 SD MET A 4 9.031 2.363 4.923 1.00 0.00 S ATOM 60 CE MET A 4 9.392 1.777 6.590 1.00 0.00 C ATOM 0 H MET A 4 10.033 -1.111 2.406 1.00 0.00 H new ATOM 0 HA MET A 4 7.273 -0.495 1.935 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.593 1.489 2.085 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.909 1.801 2.459 1.00 0.00 H new ATOM 0 HG2 MET A 4 8.209 0.149 4.440 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.930 0.270 4.134 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.455 2.627 7.269 1.00 0.00 H new ATOM 0 HE2 MET A 4 8.598 1.107 6.920 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.341 1.242 6.590 1.00 0.00 H new ATOM 70 N LEU A 5 8.518 -0.697 -0.767 1.00 0.00 N ATOM 71 CA LEU A 5 8.443 -0.559 -2.230 1.00 0.00 C ATOM 72 C LEU A 5 6.993 -0.934 -2.619 1.00 0.00 C ATOM 73 O LEU A 5 6.184 -0.043 -2.892 1.00 0.00 O ATOM 74 CB LEU A 5 9.577 -1.414 -2.853 1.00 0.00 C ATOM 75 CG LEU A 5 11.035 -1.001 -2.535 1.00 0.00 C ATOM 76 CD1 LEU A 5 11.940 -1.974 -3.288 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.388 0.458 -2.885 1.00 0.00 C ATOM 0 H LEU A 5 8.889 -1.605 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 5 8.618 0.445 -2.616 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.440 -2.445 -2.527 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.452 -1.403 -3.936 1.00 0.00 H new ATOM 0 HG LEU A 5 11.175 -1.051 -1.455 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.983 -1.724 -3.095 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.742 -2.991 -2.949 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.741 -1.903 -4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.429 0.653 -2.626 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.243 0.621 -3.953 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.742 1.133 -2.324 1.00 0.00 H new ATOM 89 N LYS A 6 6.674 -2.245 -2.602 1.00 0.00 N ATOM 90 CA LYS A 6 5.315 -2.761 -2.884 1.00 0.00 C ATOM 91 C LYS A 6 4.338 -2.435 -1.711 1.00 0.00 C ATOM 92 O LYS A 6 3.163 -2.185 -1.987 1.00 0.00 O ATOM 93 CB LYS A 6 5.333 -4.276 -3.215 1.00 0.00 C ATOM 94 CG LYS A 6 5.996 -4.640 -4.563 1.00 0.00 C ATOM 95 CD LYS A 6 5.960 -6.151 -4.861 1.00 0.00 C ATOM 96 CE LYS A 6 6.620 -6.506 -6.206 1.00 0.00 C ATOM 97 NZ LYS A 6 6.571 -7.956 -6.465 1.00 0.00 N ATOM 0 H LYS A 6 7.352 -2.978 -2.392 1.00 0.00 H new ATOM 0 HA LYS A 6 4.945 -2.249 -3.772 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.856 -4.801 -2.416 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.307 -4.644 -3.220 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.491 -4.104 -5.367 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.032 -4.301 -4.556 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.467 -6.688 -4.059 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.925 -6.492 -4.868 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.115 -5.974 -7.012 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.657 -6.171 -6.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.024 -8.161 -7.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.074 -8.461 -5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.580 -8.271 -6.492 1.00 0.00 H new ATOM 110 N GLU A 7 4.794 -2.435 -0.430 1.00 0.00 N ATOM 111 CA GLU A 7 3.944 -2.075 0.739 1.00 0.00 C ATOM 112 C GLU A 7 3.533 -0.582 0.692 1.00 0.00 C ATOM 113 O GLU A 7 2.385 -0.319 1.056 1.00 0.00 O ATOM 114 CB GLU A 7 4.559 -2.476 2.103 1.00 0.00 C ATOM 115 CG GLU A 7 4.708 -3.999 2.318 1.00 0.00 C ATOM 116 CD GLU A 7 5.348 -4.350 3.662 1.00 0.00 C ATOM 117 OE1 GLU A 7 6.536 -4.640 3.791 1.00 0.00 O ATOM 118 OE2 GLU A 7 4.445 -4.309 4.695 1.00 0.00 O ATOM 0 H GLU A 7 5.751 -2.682 -0.179 1.00 0.00 H new ATOM 0 HA GLU A 7 3.037 -2.673 0.655 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.541 -2.012 2.195 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.938 -2.069 2.901 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.726 -4.468 2.255 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.312 -4.417 1.513 1.00 0.00 H new ATOM 126 N ASN A 8 4.400 0.390 0.292 1.00 0.00 N ATOM 127 CA ASN A 8 3.954 1.819 0.181 1.00 0.00 C ATOM 128 C ASN A 8 2.846 1.968 -0.916 1.00 0.00 C ATOM 129 O ASN A 8 1.827 2.618 -0.681 1.00 0.00 O ATOM 130 CB ASN A 8 5.125 2.775 -0.142 1.00 0.00 C ATOM 131 CG ASN A 8 4.810 4.284 -0.052 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.555 4.821 1.025 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.823 4.992 -1.171 1.00 0.00 N ATOM 0 H ASN A 8 5.377 0.226 0.048 1.00 0.00 H new ATOM 0 HA ASN A 8 3.549 2.097 1.154 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.947 2.554 0.539 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.479 2.557 -1.150 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.621 5.991 -1.145 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.036 4.538 -2.059 1.00 0.00 H new ATOM 140 N VAL A 9 3.066 1.348 -2.093 1.00 0.00 N ATOM 141 CA VAL A 9 2.122 1.319 -3.233 1.00 0.00 C ATOM 142 C VAL A 9 0.759 0.555 -2.940 1.00 0.00 C ATOM 143 O VAL A 9 -0.176 0.640 -3.738 1.00 0.00 O ATOM 144 CB VAL A 9 3.021 0.885 -4.455 1.00 0.00 C ATOM 145 CG1 VAL A 9 2.721 -0.498 -5.072 1.00 0.00 C ATOM 146 CG2 VAL A 9 2.999 1.961 -5.548 1.00 0.00 C ATOM 0 H VAL A 9 3.929 0.839 -2.284 1.00 0.00 H new ATOM 0 HA VAL A 9 1.665 2.280 -3.468 1.00 0.00 H new ATOM 0 HB VAL A 9 4.016 0.782 -4.023 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.403 -0.682 -5.902 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.854 -1.271 -4.315 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.694 -0.519 -5.435 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.624 1.645 -6.383 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.976 2.106 -5.895 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.381 2.898 -5.144 1.00 0.00 H new ATOM 156 N ASP A 10 0.690 -0.207 -1.824 1.00 0.00 N ATOM 157 CA ASP A 10 -0.469 -0.947 -1.313 1.00 0.00 C ATOM 158 C ASP A 10 -1.158 -0.035 -0.233 1.00 0.00 C ATOM 159 O ASP A 10 -2.381 -0.027 -0.183 1.00 0.00 O ATOM 160 CB ASP A 10 -0.018 -2.304 -0.734 1.00 0.00 C ATOM 161 CG ASP A 10 -1.126 -3.363 -0.667 1.00 0.00 C ATOM 162 OD1 ASP A 10 -1.339 -4.177 -1.565 1.00 0.00 O ATOM 163 OD2 ASP A 10 -1.844 -3.293 0.500 1.00 0.00 O ATOM 0 H ASP A 10 1.504 -0.324 -1.220 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.183 -1.174 -2.104 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.801 -2.690 -1.341 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.377 -2.144 0.269 1.00 0.00 H new ATOM 169 N TYR A 11 -0.381 0.688 0.618 1.00 0.00 N ATOM 170 CA TYR A 11 -0.853 1.634 1.660 1.00 0.00 C ATOM 171 C TYR A 11 -1.606 2.892 1.120 1.00 0.00 C ATOM 172 O TYR A 11 -2.614 3.292 1.708 1.00 0.00 O ATOM 173 CB TYR A 11 0.354 2.041 2.543 1.00 0.00 C ATOM 174 CG TYR A 11 -0.062 2.531 3.940 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.336 1.604 4.950 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.252 3.895 4.185 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.751 2.040 6.207 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.666 4.329 5.443 1.00 0.00 C ATOM 179 CZ TYR A 11 -0.910 3.403 6.456 1.00 0.00 C ATOM 180 OH TYR A 11 -1.329 3.830 7.690 1.00 0.00 O ATOM 0 H TYR A 11 0.637 0.623 0.593 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.606 1.107 2.245 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.024 1.188 2.648 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.916 2.828 2.040 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.226 0.547 4.756 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.078 4.613 3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.950 1.322 6.989 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.798 5.384 5.633 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.387 4.808 7.695 1.00 0.00 H new ATOM 190 N ILE A 12 -1.080 3.534 0.051 1.00 0.00 N ATOM 191 CA ILE A 12 -1.700 4.715 -0.623 1.00 0.00 C ATOM 192 C ILE A 12 -3.054 4.246 -1.240 1.00 0.00 C ATOM 193 O ILE A 12 -4.086 4.874 -0.984 1.00 0.00 O ATOM 194 CB ILE A 12 -0.672 5.474 -1.532 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.255 6.467 -0.759 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.302 6.262 -2.709 1.00 0.00 C ATOM 197 CD1 ILE A 12 1.208 5.874 0.289 1.00 0.00 C ATOM 0 H ILE A 12 -0.201 3.248 -0.379 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.967 5.515 0.068 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.084 4.646 -1.927 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.854 7.008 -1.491 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.379 7.201 -0.261 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.515 6.753 -3.281 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.846 5.575 -3.357 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.989 7.013 -2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.790 6.674 0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.630 5.361 1.058 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.882 5.165 -0.192 1.00 0.00 H new ATOM 209 N GLN A 13 -3.032 3.144 -2.023 1.00 0.00 N ATOM 210 CA GLN A 13 -4.241 2.537 -2.612 1.00 0.00 C ATOM 211 C GLN A 13 -5.220 2.037 -1.491 1.00 0.00 C ATOM 212 O GLN A 13 -6.431 2.110 -1.699 1.00 0.00 O ATOM 213 CB GLN A 13 -3.890 1.445 -3.638 1.00 0.00 C ATOM 214 CG GLN A 13 -3.040 1.856 -4.866 1.00 0.00 C ATOM 215 CD GLN A 13 -3.744 2.816 -5.844 1.00 0.00 C ATOM 216 OE1 GLN A 13 -4.598 2.412 -6.633 1.00 0.00 O ATOM 217 NE2 GLN A 13 -3.402 4.096 -5.819 1.00 0.00 N ATOM 0 H GLN A 13 -2.172 2.651 -2.263 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.771 3.308 -3.170 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.359 0.651 -3.114 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.823 1.017 -4.004 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.122 2.326 -4.514 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.750 0.956 -5.408 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.693 4.422 -5.162 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.847 4.755 -6.457 1.00 0.00 H new ATOM 226 N LYS A 14 -4.719 1.563 -0.316 1.00 0.00 N ATOM 227 CA LYS A 14 -5.582 1.129 0.817 1.00 0.00 C ATOM 228 C LYS A 14 -6.371 2.313 1.482 1.00 0.00 C ATOM 229 O LYS A 14 -7.527 2.124 1.866 1.00 0.00 O ATOM 230 CB LYS A 14 -4.742 0.315 1.838 1.00 0.00 C ATOM 231 CG LYS A 14 -5.528 -0.325 3.004 1.00 0.00 C ATOM 232 CD LYS A 14 -4.683 -1.203 3.952 1.00 0.00 C ATOM 233 CE LYS A 14 -3.668 -0.426 4.814 1.00 0.00 C ATOM 234 NZ LYS A 14 -2.939 -1.320 5.731 1.00 0.00 N ATOM 0 H LYS A 14 -3.720 1.472 -0.130 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.357 0.476 0.416 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.220 -0.476 1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.980 0.972 2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.995 0.469 3.587 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.333 -0.933 2.590 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.355 -1.752 4.612 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.145 -1.942 3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.959 0.089 4.166 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.189 0.340 5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.265 -0.764 6.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.614 -1.792 6.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.422 -2.035 5.181 1.00 0.00 H new ATOM 247 N ASN A 15 -5.755 3.508 1.614 1.00 0.00 N ATOM 248 CA ASN A 15 -6.394 4.723 2.180 1.00 0.00 C ATOM 249 C ASN A 15 -7.629 5.267 1.399 1.00 0.00 C ATOM 250 O ASN A 15 -8.703 5.483 1.965 1.00 0.00 O ATOM 251 CB ASN A 15 -5.325 5.846 2.304 1.00 0.00 C ATOM 252 CG ASN A 15 -5.623 6.971 3.321 1.00 0.00 C ATOM 253 OD1 ASN A 15 -6.330 6.799 4.315 1.00 0.00 O ATOM 254 ND2 ASN A 15 -5.063 8.149 3.097 1.00 0.00 N ATOM 0 H ASN A 15 -4.788 3.661 1.328 1.00 0.00 H new ATOM 0 HA ASN A 15 -6.787 4.418 3.150 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.375 5.385 2.574 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.191 6.300 1.322 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.216 8.919 3.749 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.478 8.287 2.273 1.00 0.00 H new ATOM 261 N GLN A 16 -7.409 5.480 0.096 1.00 0.00 N ATOM 262 CA GLN A 16 -8.394 6.003 -0.860 1.00 0.00 C ATOM 263 C GLN A 16 -9.479 5.012 -1.382 1.00 0.00 C ATOM 264 O GLN A 16 -10.652 5.387 -1.460 1.00 0.00 O ATOM 265 CB GLN A 16 -7.526 6.735 -1.928 1.00 0.00 C ATOM 266 CG GLN A 16 -6.884 5.873 -3.047 1.00 0.00 C ATOM 267 CD GLN A 16 -6.002 6.673 -4.015 1.00 0.00 C ATOM 268 OE1 GLN A 16 -6.474 7.199 -5.022 1.00 0.00 O ATOM 269 NE2 GLN A 16 -4.712 6.780 -3.740 1.00 0.00 N ATOM 0 H GLN A 16 -6.507 5.286 -0.338 1.00 0.00 H new ATOM 0 HA GLN A 16 -9.091 6.687 -0.376 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.148 7.493 -2.404 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.725 7.260 -1.407 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.284 5.087 -2.588 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.675 5.381 -3.613 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.331 6.340 -2.902 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -4.099 7.302 -4.366 1.00 0.00 H new ATOM 278 N ASN A 17 -9.087 3.772 -1.727 1.00 0.00 N ATOM 279 CA ASN A 17 -9.998 2.719 -2.243 1.00 0.00 C ATOM 280 C ASN A 17 -10.690 1.844 -1.154 1.00 0.00 C ATOM 281 O ASN A 17 -11.821 1.411 -1.394 1.00 0.00 O ATOM 282 CB ASN A 17 -9.294 1.801 -3.281 1.00 0.00 C ATOM 283 CG ASN A 17 -8.782 2.489 -4.565 1.00 0.00 C ATOM 284 OD1 ASN A 17 -9.563 2.981 -5.380 1.00 0.00 O ATOM 285 ND2 ASN A 17 -7.476 2.536 -4.775 1.00 0.00 N ATOM 0 H ASN A 17 -8.117 3.463 -1.656 1.00 0.00 H new ATOM 0 HA ASN A 17 -10.794 3.285 -2.727 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.449 1.317 -2.792 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -9.990 1.013 -3.569 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.110 2.982 -5.616 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.835 2.126 -4.095 1.00 0.00 H new ATOM 292 N LEU A 18 -10.029 1.552 -0.003 1.00 0.00 N ATOM 293 CA LEU A 18 -10.604 0.764 1.128 1.00 0.00 C ATOM 294 C LEU A 18 -11.112 -0.655 0.709 1.00 0.00 C ATOM 295 O LEU A 18 -12.323 -0.899 0.680 1.00 0.00 O ATOM 296 CB LEU A 18 -11.618 1.671 1.887 1.00 0.00 C ATOM 297 CG LEU A 18 -10.990 3.002 2.419 1.00 0.00 C ATOM 298 CD1 LEU A 18 -11.981 4.162 2.352 1.00 0.00 C ATOM 299 CD2 LEU A 18 -10.349 2.834 3.802 1.00 0.00 C ATOM 0 H LEU A 18 -9.072 1.859 0.171 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.823 0.496 1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -12.447 1.911 1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -12.034 1.114 2.727 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.171 3.262 1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.507 5.068 2.730 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -12.289 4.318 1.318 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -12.855 3.929 2.960 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -9.928 3.786 4.126 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.105 2.510 4.517 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.557 2.087 3.748 1.00 0.00 H new ATOM 311 N PHE A 19 -10.177 -1.582 0.395 1.00 0.00 N ATOM 312 CA PHE A 19 -10.496 -2.971 -0.028 1.00 0.00 C ATOM 313 C PHE A 19 -10.911 -3.901 1.172 1.00 0.00 C ATOM 314 O PHE A 19 -10.095 -4.703 1.642 1.00 0.00 O ATOM 315 CB PHE A 19 -9.298 -3.547 -0.837 1.00 0.00 C ATOM 316 CG PHE A 19 -8.653 -2.687 -1.953 1.00 0.00 C ATOM 317 CD1 PHE A 19 -9.263 -2.569 -3.207 1.00 0.00 C ATOM 318 CD2 PHE A 19 -7.443 -2.022 -1.714 1.00 0.00 C ATOM 319 CE1 PHE A 19 -8.652 -1.828 -4.217 1.00 0.00 C ATOM 320 CE2 PHE A 19 -6.834 -1.285 -2.727 1.00 0.00 C ATOM 321 CZ PHE A 19 -7.434 -1.196 -3.980 1.00 0.00 C ATOM 0 H PHE A 19 -9.176 -1.389 0.427 1.00 0.00 H new ATOM 0 HA PHE A 19 -11.375 -2.938 -0.671 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -8.513 -3.801 -0.124 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -9.629 -4.480 -1.293 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.210 -3.054 -3.393 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.980 -2.081 -0.740 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -9.124 -1.744 -5.185 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.896 -0.783 -2.540 1.00 0.00 H new ATOM 0 HZ PHE A 19 -6.954 -0.636 -4.769 1.00 0.00 H new ATOM 331 N LYS A 20 -12.171 -3.819 1.669 1.00 0.00 N ATOM 332 CA LYS A 20 -12.650 -4.657 2.800 1.00 0.00 C ATOM 333 C LYS A 20 -13.034 -6.099 2.346 1.00 0.00 C ATOM 334 O LYS A 20 -12.346 -7.061 2.689 1.00 0.00 O ATOM 335 CB LYS A 20 -13.741 -3.888 3.578 1.00 0.00 C ATOM 336 CG LYS A 20 -14.173 -4.522 4.920 1.00 0.00 C ATOM 337 CD LYS A 20 -15.273 -3.711 5.640 1.00 0.00 C ATOM 338 CE LYS A 20 -15.765 -4.320 6.968 1.00 0.00 C ATOM 339 NZ LYS A 20 -14.768 -4.240 8.054 1.00 0.00 N ATOM 0 H LYS A 20 -12.876 -3.179 1.303 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.838 -4.833 3.506 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -13.380 -2.878 3.773 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.620 -3.795 2.940 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.535 -5.534 4.738 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.304 -4.606 5.573 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.895 -2.708 5.835 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -16.125 -3.605 4.968 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -16.674 -3.806 7.280 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -16.030 -5.365 6.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.161 -4.666 8.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.908 -4.754 7.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.532 -3.244 8.236 1.00 0.00 H new TER 352 LYS A 20