USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 13 HIS :FLIP no HD1:sc= 0 X(o=-0.0063,f=0) USER MOD Set 1.2: A 17 ASN :FLIP amide:sc= 0 X(o=-0.0006,f=0) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= -0.543 K(o=-0.54,f=-2.3!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.017 K(o=-0.017,f=-1.6!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -171:sc= 0.636 (180deg=0.584) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -18.753 12.115 5.981 1.00 10.00 N ATOM 2 CA SER A 1 -18.047 11.084 5.161 1.00 10.00 C ATOM 3 C SER A 1 -18.193 9.700 5.804 1.00 10.00 C ATOM 4 O SER A 1 -18.257 9.572 7.012 1.00 10.00 O ATOM 5 CB SER A 1 -16.578 11.516 5.146 1.00 10.00 C ATOM 6 OG SER A 1 -16.033 11.281 3.854 1.00 10.00 O ATOM 0 H1 SER A 1 -18.646 13.048 5.533 1.00 10.00 H new ATOM 0 H2 SER A 1 -19.763 11.876 6.045 1.00 10.00 H new ATOM 0 H3 SER A 1 -18.342 12.140 6.936 1.00 10.00 H new ATOM 0 HA SER A 1 -18.459 11.011 4.154 1.00 10.00 H new ATOM 0 HB2 SER A 1 -16.495 12.572 5.402 1.00 10.00 H new ATOM 0 HB3 SER A 1 -16.016 10.961 5.897 1.00 10.00 H new ATOM 0 HG SER A 1 -15.093 11.558 3.840 1.00 10.00 H new ATOM 14 N GLY A 2 -18.244 8.664 5.004 1.00 10.00 N ATOM 15 CA GLY A 2 -18.387 7.285 5.562 1.00 10.00 C ATOM 16 C GLY A 2 -18.696 6.304 4.430 1.00 10.00 C ATOM 17 O GLY A 2 -19.840 6.110 4.065 1.00 10.00 O ATOM 0 H GLY A 2 -18.193 8.715 3.987 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -17.469 6.991 6.072 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -19.185 7.263 6.304 1.00 10.00 H new ATOM 21 N ASN A 3 -17.685 5.686 3.870 1.00 10.00 N ATOM 22 CA ASN A 3 -17.914 4.715 2.756 1.00 10.00 C ATOM 23 C ASN A 3 -17.020 3.480 2.929 1.00 10.00 C ATOM 24 O ASN A 3 -16.204 3.413 3.829 1.00 10.00 O ATOM 25 CB ASN A 3 -17.543 5.479 1.479 1.00 10.00 C ATOM 26 CG ASN A 3 -18.292 4.888 0.277 1.00 10.00 C ATOM 27 OD1 ASN A 3 -19.324 4.262 0.431 1.00 10.00 O ATOM 28 ND2 ASN A 3 -17.813 5.060 -0.925 1.00 10.00 N ATOM 0 H ASN A 3 -16.709 5.813 4.137 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.942 4.355 2.730 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -17.793 6.534 1.591 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -16.467 5.423 1.311 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -18.303 4.670 -1.730 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -16.948 5.584 -1.059 1.00 10.00 H new ATOM 35 N TYR A 4 -17.173 2.504 2.069 1.00 10.00 N ATOM 36 CA TYR A 4 -16.339 1.263 2.173 1.00 10.00 C ATOM 37 C TYR A 4 -15.093 1.359 1.275 1.00 10.00 C ATOM 38 O TYR A 4 -14.088 0.726 1.540 1.00 10.00 O ATOM 39 CB TYR A 4 -17.259 0.112 1.725 1.00 10.00 C ATOM 40 CG TYR A 4 -17.559 0.209 0.242 1.00 10.00 C ATOM 41 CD1 TYR A 4 -16.668 -0.337 -0.691 1.00 10.00 C ATOM 42 CD2 TYR A 4 -18.730 0.839 -0.197 1.00 10.00 C ATOM 43 CE1 TYR A 4 -16.946 -0.249 -2.058 1.00 10.00 C ATOM 44 CE2 TYR A 4 -19.008 0.926 -1.566 1.00 10.00 C ATOM 45 CZ TYR A 4 -18.115 0.382 -2.497 1.00 10.00 C ATOM 46 OH TYR A 4 -18.389 0.466 -3.846 1.00 10.00 O ATOM 0 H TYR A 4 -17.840 2.511 1.297 1.00 10.00 H new ATOM 0 HA TYR A 4 -15.969 1.109 3.187 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -16.784 -0.845 1.943 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.190 0.143 2.292 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -15.766 -0.826 -0.354 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -19.419 1.258 0.521 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -16.257 -0.669 -2.776 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -19.911 1.413 -1.904 1.00 10.00 H new ATOM 0 HH TYR A 4 -19.240 0.934 -3.978 1.00 10.00 H new ATOM 56 N VAL A 5 -15.148 2.140 0.219 1.00 10.00 N ATOM 57 CA VAL A 5 -13.961 2.265 -0.687 1.00 10.00 C ATOM 58 C VAL A 5 -12.758 2.840 0.079 1.00 10.00 C ATOM 59 O VAL A 5 -11.635 2.436 -0.143 1.00 10.00 O ATOM 60 CB VAL A 5 -14.405 3.198 -1.828 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.497 4.646 -1.334 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.392 3.119 -2.974 1.00 10.00 C ATOM 0 H VAL A 5 -15.961 2.694 -0.053 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.640 1.299 -1.076 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.388 2.881 -2.176 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.812 5.291 -2.154 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.223 4.709 -0.524 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -13.521 4.970 -0.972 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.705 3.779 -3.783 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -12.410 3.427 -2.614 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.338 2.094 -3.342 1.00 10.00 H new ATOM 72 N LEU A 6 -12.984 3.763 0.988 1.00 10.00 N ATOM 73 CA LEU A 6 -11.848 4.340 1.776 1.00 10.00 C ATOM 74 C LEU A 6 -11.161 3.223 2.565 1.00 10.00 C ATOM 75 O LEU A 6 -9.948 3.153 2.627 1.00 10.00 O ATOM 76 CB LEU A 6 -12.486 5.362 2.729 1.00 10.00 C ATOM 77 CG LEU A 6 -11.624 6.630 2.808 1.00 10.00 C ATOM 78 CD1 LEU A 6 -10.197 6.268 3.227 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.597 7.322 1.441 1.00 10.00 C ATOM 0 H LEU A 6 -13.904 4.140 1.216 1.00 10.00 H new ATOM 0 HA LEU A 6 -11.095 4.807 1.142 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.488 5.616 2.382 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.594 4.925 3.722 1.00 10.00 H new ATOM 0 HG LEU A 6 -12.053 7.305 3.548 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -9.593 7.174 3.280 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -10.216 5.786 4.205 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -9.765 5.586 2.495 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.984 8.222 1.501 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -11.175 6.644 0.698 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -12.612 7.593 1.150 1.00 10.00 H new ATOM 91 N ASP A 7 -11.930 2.335 3.142 1.00 10.00 N ATOM 92 CA ASP A 7 -11.327 1.201 3.898 1.00 10.00 C ATOM 93 C ASP A 7 -10.606 0.273 2.916 1.00 10.00 C ATOM 94 O ASP A 7 -9.530 -0.212 3.190 1.00 10.00 O ATOM 95 CB ASP A 7 -12.504 0.479 4.564 1.00 10.00 C ATOM 96 CG ASP A 7 -12.288 0.436 6.078 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.578 -0.447 6.532 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.836 1.288 6.758 1.00 10.00 O ATOM 0 H ASP A 7 -12.950 2.348 3.121 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.599 1.529 4.639 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.437 0.994 4.334 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.593 -0.533 4.170 1.00 10.00 H new ATOM 103 N LEU A 8 -11.196 0.040 1.766 1.00 10.00 N ATOM 104 CA LEU A 8 -10.557 -0.849 0.742 1.00 10.00 C ATOM 105 C LEU A 8 -9.248 -0.240 0.224 1.00 10.00 C ATOM 106 O LEU A 8 -8.339 -0.958 -0.153 1.00 10.00 O ATOM 107 CB LEU A 8 -11.581 -0.960 -0.389 1.00 10.00 C ATOM 108 CG LEU A 8 -12.006 -2.423 -0.534 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.404 -2.610 0.061 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.028 -2.806 -2.016 1.00 10.00 C ATOM 0 H LEU A 8 -12.098 0.430 1.492 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.300 -1.822 1.160 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.448 -0.335 -0.174 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.151 -0.598 -1.323 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.297 -3.060 -0.005 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.707 -3.652 -0.042 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.389 -2.339 1.117 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.113 -1.972 -0.467 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.331 -3.848 -2.118 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.736 -2.169 -2.546 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.033 -2.674 -2.441 1.00 10.00 H new ATOM 122 N ILE A 9 -9.138 1.071 0.211 1.00 10.00 N ATOM 123 CA ILE A 9 -7.870 1.716 -0.268 1.00 10.00 C ATOM 124 C ILE A 9 -6.672 1.098 0.466 1.00 10.00 C ATOM 125 O ILE A 9 -5.585 1.000 -0.073 1.00 10.00 O ATOM 126 CB ILE A 9 -8.012 3.209 0.066 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.971 3.867 -0.931 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.644 3.897 -0.022 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.350 5.263 -0.437 1.00 10.00 C ATOM 0 H ILE A 9 -9.867 1.718 0.510 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.705 1.569 -1.335 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.404 3.311 1.078 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.501 3.933 -1.912 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.866 3.256 -1.046 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.753 4.955 0.216 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.958 3.434 0.687 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.248 3.791 -1.032 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -10.032 5.728 -1.149 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -9.837 5.185 0.535 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.451 5.873 -0.345 1.00 10.00 H new ATOM 141 N TYR A 10 -6.879 0.666 1.689 1.00 10.00 N ATOM 142 CA TYR A 10 -5.774 0.024 2.471 1.00 10.00 C ATOM 143 C TYR A 10 -5.169 -1.138 1.659 1.00 10.00 C ATOM 144 O TYR A 10 -3.963 -1.275 1.566 1.00 10.00 O ATOM 145 CB TYR A 10 -6.436 -0.469 3.781 1.00 10.00 C ATOM 146 CG TYR A 10 -6.549 -1.985 3.802 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.430 -2.765 4.123 1.00 10.00 C ATOM 148 CD2 TYR A 10 -7.766 -2.609 3.491 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.528 -4.161 4.133 1.00 10.00 C ATOM 150 CE2 TYR A 10 -7.862 -4.004 3.500 1.00 10.00 C ATOM 151 CZ TYR A 10 -6.743 -4.780 3.822 1.00 10.00 C ATOM 152 OH TYR A 10 -6.837 -6.155 3.827 1.00 10.00 O ATOM 0 H TYR A 10 -7.770 0.731 2.181 1.00 10.00 H new ATOM 0 HA TYR A 10 -4.953 0.708 2.686 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -5.850 -0.133 4.637 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.427 -0.026 3.880 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -4.491 -2.288 4.363 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -8.631 -2.011 3.244 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -4.665 -4.761 4.381 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -8.800 -4.482 3.258 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.750 -6.421 3.590 1.00 10.00 H new ATOM 162 N SER A 11 -6.002 -1.964 1.067 1.00 10.00 N ATOM 163 CA SER A 11 -5.487 -3.108 0.253 1.00 10.00 C ATOM 164 C SER A 11 -4.843 -2.572 -1.028 1.00 10.00 C ATOM 165 O SER A 11 -3.835 -3.078 -1.482 1.00 10.00 O ATOM 166 CB SER A 11 -6.714 -3.969 -0.065 1.00 10.00 C ATOM 167 OG SER A 11 -6.293 -5.283 -0.421 1.00 10.00 O ATOM 0 H SER A 11 -7.018 -1.893 1.114 1.00 10.00 H new ATOM 0 HA SER A 11 -4.728 -3.688 0.777 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.377 -4.010 0.799 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.282 -3.524 -0.882 1.00 10.00 H new ATOM 0 HG SER A 11 -7.078 -5.834 -0.623 1.00 10.00 H new ATOM 173 N LEU A 12 -5.408 -1.531 -1.598 1.00 10.00 N ATOM 174 CA LEU A 12 -4.817 -0.932 -2.833 1.00 10.00 C ATOM 175 C LEU A 12 -3.422 -0.389 -2.505 1.00 10.00 C ATOM 176 O LEU A 12 -2.491 -0.526 -3.275 1.00 10.00 O ATOM 177 CB LEU A 12 -5.767 0.212 -3.222 1.00 10.00 C ATOM 178 CG LEU A 12 -5.957 0.252 -4.744 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.608 0.481 -5.431 1.00 10.00 C ATOM 180 CD2 LEU A 12 -6.558 -1.072 -5.226 1.00 10.00 C ATOM 0 H LEU A 12 -6.253 -1.073 -1.258 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.711 -1.651 -3.645 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.731 0.076 -2.732 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.364 1.163 -2.874 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.633 1.069 -4.996 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -4.750 0.508 -6.511 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -4.185 1.428 -5.096 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.927 -0.331 -5.175 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.691 -1.039 -6.307 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.887 -1.891 -4.968 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -7.524 -1.229 -4.746 1.00 10.00 H new ATOM 192 N HIS A 13 -3.282 0.209 -1.350 1.00 10.00 N ATOM 193 CA HIS A 13 -1.958 0.758 -0.924 1.00 10.00 C ATOM 194 C HIS A 13 -0.956 -0.385 -0.701 1.00 10.00 C ATOM 195 O HIS A 13 0.233 -0.220 -0.904 1.00 10.00 O ATOM 196 CB HIS A 13 -2.237 1.492 0.391 1.00 10.00 C ATOM 197 CG HIS A 13 -1.204 2.563 0.595 1.00 10.00 C ATOM 198 ND1 HIS A 13 0.001 2.560 1.251 1.00 10.00 N flip ATOM 199 CD2 HIS A 13 -1.353 3.842 0.083 1.00 10.00 C flip ATOM 200 CE1 HIS A 13 0.595 3.814 1.148 1.00 10.00 C flip ATOM 201 NE2 HIS A 13 -0.263 4.549 0.434 1.00 10.00 N flip ATOM 0 H HIS A 13 -4.036 0.342 -0.676 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.524 1.418 -1.675 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.234 1.932 0.370 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.217 0.789 1.224 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.191 4.205 -0.493 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.545 4.126 1.557 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.110 5.526 0.185 1.00 10.00 H new ATOM 209 N LYS A 14 -1.430 -1.540 -0.291 1.00 10.00 N ATOM 210 CA LYS A 14 -0.514 -2.703 -0.059 1.00 10.00 C ATOM 211 C LYS A 14 0.276 -3.023 -1.333 1.00 10.00 C ATOM 212 O LYS A 14 1.410 -3.459 -1.275 1.00 10.00 O ATOM 213 CB LYS A 14 -1.435 -3.869 0.310 1.00 10.00 C ATOM 214 CG LYS A 14 -0.654 -4.907 1.120 1.00 10.00 C ATOM 215 CD LYS A 14 -0.021 -5.932 0.174 1.00 10.00 C ATOM 216 CE LYS A 14 -0.646 -7.312 0.415 1.00 10.00 C ATOM 217 NZ LYS A 14 -1.922 -7.311 -0.359 1.00 10.00 N ATOM 0 H LYS A 14 -2.416 -1.727 -0.107 1.00 10.00 H new ATOM 0 HA LYS A 14 0.218 -2.499 0.723 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.284 -3.505 0.889 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.838 -4.327 -0.593 1.00 10.00 H new ATOM 0 HG2 LYS A 14 0.120 -4.415 1.709 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -1.319 -5.409 1.823 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.174 -5.629 -0.862 1.00 10.00 H new ATOM 0 HD3 LYS A 14 1.056 -5.976 0.338 1.00 10.00 H new ATOM 0 HE2 LYS A 14 0.018 -8.108 0.077 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -0.830 -7.480 1.476 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -2.402 -8.226 -0.239 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -2.538 -6.549 -0.011 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -1.717 -7.158 -1.367 1.00 10.00 H new ATOM 231 N GLN A 15 -0.311 -2.798 -2.481 1.00 10.00 N ATOM 232 CA GLN A 15 0.414 -3.071 -3.763 1.00 10.00 C ATOM 233 C GLN A 15 1.606 -2.118 -3.886 1.00 10.00 C ATOM 234 O GLN A 15 2.709 -2.524 -4.203 1.00 10.00 O ATOM 235 CB GLN A 15 -0.607 -2.811 -4.874 1.00 10.00 C ATOM 236 CG GLN A 15 -1.510 -4.038 -5.034 1.00 10.00 C ATOM 237 CD GLN A 15 -2.710 -3.680 -5.912 1.00 10.00 C ATOM 238 OE1 GLN A 15 -3.571 -2.925 -5.507 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.805 -4.195 -7.106 1.00 10.00 N ATOM 0 H GLN A 15 -1.259 -2.438 -2.588 1.00 10.00 H new ATOM 0 HA GLN A 15 0.803 -4.088 -3.815 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.207 -1.933 -4.633 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.094 -2.599 -5.812 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -0.950 -4.858 -5.483 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -1.851 -4.381 -4.057 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -2.082 -4.829 -7.447 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -3.602 -3.964 -7.699 1.00 10.00 H new ATOM 248 N ILE A 16 1.392 -0.859 -3.605 1.00 10.00 N ATOM 249 CA ILE A 16 2.512 0.132 -3.670 1.00 10.00 C ATOM 250 C ILE A 16 3.517 -0.176 -2.555 1.00 10.00 C ATOM 251 O ILE A 16 4.714 -0.054 -2.730 1.00 10.00 O ATOM 252 CB ILE A 16 1.862 1.505 -3.449 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.915 1.821 -4.614 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.945 2.587 -3.372 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.410 2.352 -4.064 1.00 10.00 C ATOM 0 H ILE A 16 0.489 -0.472 -3.333 1.00 10.00 H new ATOM 0 HA ILE A 16 3.047 0.099 -4.619 1.00 10.00 H new ATOM 0 HB ILE A 16 1.301 1.486 -2.515 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.369 2.559 -5.275 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.741 0.924 -5.209 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.478 3.559 -3.215 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.618 2.370 -2.543 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.511 2.603 -4.304 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.083 2.577 -4.891 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.865 1.599 -3.420 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.227 3.259 -3.488 1.00 10.00 H new ATOM 267 N ASN A 17 3.023 -0.590 -1.415 1.00 10.00 N ATOM 268 CA ASN A 17 3.922 -0.929 -0.269 1.00 10.00 C ATOM 269 C ASN A 17 4.769 -2.162 -0.606 1.00 10.00 C ATOM 270 O ASN A 17 5.916 -2.254 -0.217 1.00 10.00 O ATOM 271 CB ASN A 17 2.983 -1.220 0.904 1.00 10.00 C ATOM 272 CG ASN A 17 3.072 -0.081 1.921 1.00 10.00 C ATOM 273 OD1 ASN A 17 2.725 1.126 1.565 1.00 10.00 O flip ATOM 274 ND2 ASN A 17 3.464 -0.290 3.051 1.00 10.00 N flip ATOM 0 H ASN A 17 2.027 -0.709 -1.228 1.00 10.00 H new ATOM 0 HA ASN A 17 4.618 -0.122 -0.038 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.958 -1.324 0.547 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.254 -2.165 1.375 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.735 -1.233 3.330 1.00 10.00 H new ATOM 0 HD22 ASN A 17 3.522 0.477 3.721 1.00 10.00 H new ATOM 281 N ARG A 18 4.217 -3.102 -1.340 1.00 10.00 N ATOM 282 CA ARG A 18 4.997 -4.326 -1.718 1.00 10.00 C ATOM 283 C ARG A 18 6.239 -3.923 -2.526 1.00 10.00 C ATOM 284 O ARG A 18 7.322 -4.439 -2.319 1.00 10.00 O ATOM 285 CB ARG A 18 4.045 -5.165 -2.582 1.00 10.00 C ATOM 286 CG ARG A 18 3.333 -6.206 -1.711 1.00 10.00 C ATOM 287 CD ARG A 18 2.350 -7.011 -2.570 1.00 10.00 C ATOM 288 NE ARG A 18 3.194 -7.961 -3.355 1.00 10.00 N ATOM 289 CZ ARG A 18 2.648 -8.992 -3.943 1.00 10.00 C ATOM 290 NH1 ARG A 18 1.889 -8.820 -4.995 1.00 10.00 N ATOM 291 NH2 ARG A 18 2.865 -10.197 -3.482 1.00 10.00 N ATOM 0 H ARG A 18 3.261 -3.074 -1.693 1.00 10.00 H new ATOM 0 HA ARG A 18 5.342 -4.881 -0.846 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.312 -4.518 -3.064 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.603 -5.662 -3.376 1.00 10.00 H new ATOM 0 HG2 ARG A 18 4.064 -6.874 -1.254 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.801 -5.712 -0.898 1.00 10.00 H new ATOM 0 HD2 ARG A 18 1.632 -7.545 -1.948 1.00 10.00 H new ATOM 0 HD3 ARG A 18 1.778 -6.358 -3.229 1.00 10.00 H new ATOM 0 HE ARG A 18 4.199 -7.804 -3.432 1.00 10.00 H new ATOM 0 HH11 ARG A 18 1.723 -7.881 -5.356 1.00 10.00 H new ATOM 0 HH12 ARG A 18 1.463 -9.625 -5.454 1.00 10.00 H new ATOM 0 HH21 ARG A 18 3.460 -10.331 -2.664 1.00 10.00 H new ATOM 0 HH22 ARG A 18 2.439 -11.003 -3.940 1.00 10.00 H new ATOM 305 N GLY A 19 6.087 -2.994 -3.439 1.00 10.00 N ATOM 306 CA GLY A 19 7.250 -2.538 -4.257 1.00 10.00 C ATOM 307 C GLY A 19 8.022 -1.438 -3.510 1.00 10.00 C ATOM 308 O GLY A 19 9.124 -1.089 -3.886 1.00 10.00 O ATOM 0 H GLY A 19 5.203 -2.532 -3.652 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.911 -3.380 -4.465 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.903 -2.160 -5.219 1.00 10.00 H new ATOM 312 N LEU A 20 7.452 -0.891 -2.459 1.00 10.00 N ATOM 313 CA LEU A 20 8.152 0.185 -1.692 1.00 10.00 C ATOM 314 C LEU A 20 9.004 -0.426 -0.574 1.00 10.00 C ATOM 315 O LEU A 20 10.117 0.000 -0.329 1.00 10.00 O ATOM 316 CB LEU A 20 7.026 1.050 -1.110 1.00 10.00 C ATOM 317 CG LEU A 20 7.598 2.069 -0.117 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.632 2.954 -0.818 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.463 2.943 0.422 1.00 10.00 C ATOM 0 H LEU A 20 6.531 -1.146 -2.102 1.00 10.00 H new ATOM 0 HA LEU A 20 8.830 0.767 -2.317 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.504 1.569 -1.914 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.293 0.417 -0.610 1.00 10.00 H new ATOM 0 HG LEU A 20 8.078 1.539 0.706 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.035 3.676 -0.107 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.441 2.333 -1.203 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.157 3.484 -1.644 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.866 3.669 1.128 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.985 3.468 -0.404 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.729 2.315 0.927 1.00 10.00 H new ATOM 331 N LYS A 21 8.486 -1.420 0.103 1.00 10.00 N ATOM 332 CA LYS A 21 9.257 -2.065 1.213 1.00 10.00 C ATOM 333 C LYS A 21 10.535 -2.724 0.681 1.00 10.00 C ATOM 334 O LYS A 21 11.537 -2.785 1.368 1.00 10.00 O ATOM 335 CB LYS A 21 8.308 -3.106 1.830 1.00 10.00 C ATOM 336 CG LYS A 21 7.988 -4.212 0.813 1.00 10.00 C ATOM 337 CD LYS A 21 8.905 -5.415 1.053 1.00 10.00 C ATOM 338 CE LYS A 21 8.139 -6.711 0.767 1.00 10.00 C ATOM 339 NZ LYS A 21 8.964 -7.794 1.376 1.00 10.00 N ATOM 0 H LYS A 21 7.560 -1.814 -0.065 1.00 10.00 H new ATOM 0 HA LYS A 21 9.579 -1.335 1.955 1.00 10.00 H new ATOM 0 HB2 LYS A 21 8.765 -3.542 2.718 1.00 10.00 H new ATOM 0 HB3 LYS A 21 7.386 -2.621 2.151 1.00 10.00 H new ATOM 0 HG2 LYS A 21 6.945 -4.514 0.906 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.123 -3.837 -0.201 1.00 10.00 H new ATOM 0 HD2 LYS A 21 9.783 -5.350 0.410 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.263 -5.412 2.082 1.00 10.00 H new ATOM 0 HE2 LYS A 21 7.141 -6.683 1.204 1.00 10.00 H new ATOM 0 HE3 LYS A 21 8.014 -6.866 -0.305 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.501 -8.712 1.220 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 9.906 -7.802 0.936 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 9.060 -7.624 2.398 1.00 10.00 H new ATOM 353 N LYS A 22 10.516 -3.200 -0.539 1.00 10.00 N ATOM 354 CA LYS A 22 11.744 -3.838 -1.114 1.00 10.00 C ATOM 355 C LYS A 22 12.802 -2.766 -1.412 1.00 10.00 C ATOM 356 O LYS A 22 13.985 -3.047 -1.447 1.00 10.00 O ATOM 357 CB LYS A 22 11.288 -4.549 -2.397 1.00 10.00 C ATOM 358 CG LYS A 22 10.768 -3.530 -3.420 1.00 10.00 C ATOM 359 CD LYS A 22 11.751 -3.424 -4.590 1.00 10.00 C ATOM 360 CE LYS A 22 10.998 -3.591 -5.915 1.00 10.00 C ATOM 361 NZ LYS A 22 10.529 -2.221 -6.279 1.00 10.00 N ATOM 0 H LYS A 22 9.708 -3.176 -1.161 1.00 10.00 H new ATOM 0 HA LYS A 22 12.201 -4.546 -0.423 1.00 10.00 H new ATOM 0 HB2 LYS A 22 12.119 -5.110 -2.824 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.505 -5.269 -2.162 1.00 10.00 H new ATOM 0 HG2 LYS A 22 9.787 -3.834 -3.784 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.645 -2.556 -2.947 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.256 -2.458 -4.567 1.00 10.00 H new ATOM 0 HD3 LYS A 22 12.522 -4.189 -4.500 1.00 10.00 H new ATOM 0 HE2 LYS A 22 11.648 -4.002 -6.687 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.159 -4.278 -5.806 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 9.880 -2.280 -7.089 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 10.034 -1.797 -5.469 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 11.346 -1.630 -6.533 1.00 10.00 H new ATOM 375 N ILE A 23 12.382 -1.538 -1.601 1.00 10.00 N ATOM 376 CA ILE A 23 13.357 -0.436 -1.863 1.00 10.00 C ATOM 377 C ILE A 23 13.960 0.024 -0.533 1.00 10.00 C ATOM 378 O ILE A 23 15.146 0.259 -0.429 1.00 10.00 O ATOM 379 CB ILE A 23 12.541 0.689 -2.517 1.00 10.00 C ATOM 380 CG1 ILE A 23 12.117 0.268 -3.932 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.385 1.967 -2.595 1.00 10.00 C ATOM 382 CD1 ILE A 23 13.355 -0.008 -4.793 1.00 10.00 C ATOM 0 H ILE A 23 11.403 -1.252 -1.585 1.00 10.00 H new ATOM 0 HA ILE A 23 14.180 -0.744 -2.507 1.00 10.00 H new ATOM 0 HB ILE A 23 11.653 0.880 -1.915 1.00 10.00 H new ATOM 0 HG12 ILE A 23 11.493 -0.624 -3.883 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.515 1.054 -4.388 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.801 2.761 -3.060 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.677 2.272 -1.590 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.278 1.777 -3.191 1.00 10.00 H new ATOM 0 HD11 ILE A 23 13.043 -0.306 -5.794 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.963 0.894 -4.856 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.940 -0.809 -4.342 1.00 10.00 H new ATOM 394 N VAL A 24 13.144 0.129 0.485 1.00 10.00 N ATOM 395 CA VAL A 24 13.652 0.550 1.828 1.00 10.00 C ATOM 396 C VAL A 24 14.553 -0.553 2.400 1.00 10.00 C ATOM 397 O VAL A 24 15.504 -0.288 3.109 1.00 10.00 O ATOM 398 CB VAL A 24 12.401 0.741 2.697 1.00 10.00 C ATOM 399 CG1 VAL A 24 12.816 1.091 4.130 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.549 1.880 2.127 1.00 10.00 C ATOM 0 H VAL A 24 12.142 -0.060 0.444 1.00 10.00 H new ATOM 0 HA VAL A 24 14.244 1.464 1.785 1.00 10.00 H new ATOM 0 HB VAL A 24 11.823 -0.183 2.700 1.00 10.00 H new ATOM 0 HG11 VAL A 24 11.926 1.226 4.744 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.421 0.283 4.541 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.397 2.013 4.126 1.00 10.00 H new ATOM 0 HG21 VAL A 24 10.661 2.015 2.745 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.131 2.802 2.122 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.248 1.635 1.108 1.00 10.00 H new ATOM 410 N LEU A 25 14.257 -1.786 2.078 1.00 10.00 N ATOM 411 CA LEU A 25 15.087 -2.927 2.572 1.00 10.00 C ATOM 412 C LEU A 25 16.503 -2.816 1.995 1.00 10.00 C ATOM 413 O LEU A 25 17.470 -2.679 2.720 1.00 10.00 O ATOM 414 CB LEU A 25 14.378 -4.183 2.041 1.00 10.00 C ATOM 415 CG LEU A 25 14.784 -5.421 2.851 1.00 10.00 C ATOM 416 CD1 LEU A 25 16.303 -5.609 2.812 1.00 10.00 C ATOM 417 CD2 LEU A 25 14.324 -5.263 4.304 1.00 10.00 C ATOM 0 H LEU A 25 13.469 -2.054 1.489 1.00 10.00 H new ATOM 0 HA LEU A 25 15.183 -2.946 3.658 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.298 -4.046 2.094 1.00 10.00 H new ATOM 0 HB3 LEU A 25 14.629 -4.331 0.991 1.00 10.00 H new ATOM 0 HG LEU A 25 14.308 -6.298 2.411 1.00 10.00 H new ATOM 0 HD11 LEU A 25 16.575 -6.491 3.391 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.627 -5.738 1.779 1.00 10.00 H new ATOM 0 HD13 LEU A 25 16.789 -4.731 3.238 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.614 -6.145 4.876 1.00 10.00 H new ATOM 0 HD22 LEU A 25 14.790 -4.379 4.739 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.240 -5.153 4.333 1.00 10.00 H new ATOM 429 N GLY A 26 16.625 -2.871 0.690 1.00 10.00 N ATOM 430 CA GLY A 26 17.971 -2.766 0.048 1.00 10.00 C ATOM 431 C GLY A 26 18.570 -1.378 0.314 1.00 10.00 C ATOM 432 O GLY A 26 19.709 -1.258 0.726 1.00 10.00 O ATOM 0 H GLY A 26 15.846 -2.985 0.041 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.632 -3.538 0.441 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.886 -2.935 -1.025 1.00 10.00 H new ATOM 436 N TRP A 27 17.812 -0.332 0.085 1.00 10.00 N ATOM 437 CA TRP A 27 18.337 1.048 0.327 1.00 10.00 C ATOM 438 C TRP A 27 17.707 1.642 1.592 1.00 10.00 C ATOM 439 O TRP A 27 16.522 1.915 1.638 1.00 10.00 O ATOM 440 CB TRP A 27 17.927 1.855 -0.909 1.00 10.00 C ATOM 441 CG TRP A 27 18.678 3.149 -0.935 1.00 10.00 C ATOM 442 CD1 TRP A 27 19.815 3.374 -1.634 1.00 10.00 C ATOM 443 CD2 TRP A 27 18.368 4.395 -0.246 1.00 10.00 C ATOM 444 NE1 TRP A 27 20.221 4.678 -1.416 1.00 10.00 N ATOM 445 CE2 TRP A 27 19.363 5.348 -0.567 1.00 10.00 C ATOM 446 CE3 TRP A 27 17.330 4.786 0.620 1.00 10.00 C ATOM 447 CZ2 TRP A 27 19.330 6.643 -0.049 1.00 10.00 C ATOM 448 CZ3 TRP A 27 17.295 6.088 1.144 1.00 10.00 C ATOM 449 CH2 TRP A 27 18.292 7.015 0.809 1.00 10.00 C ATOM 0 H TRP A 27 16.853 -0.375 -0.259 1.00 10.00 H new ATOM 0 HA TRP A 27 19.417 1.056 0.477 1.00 10.00 H new ATOM 0 HB2 TRP A 27 18.135 1.284 -1.814 1.00 10.00 H new ATOM 0 HB3 TRP A 27 16.854 2.046 -0.892 1.00 10.00 H new ATOM 0 HD1 TRP A 27 20.322 2.654 -2.259 1.00 10.00 H new ATOM 0 HE1 TRP A 27 21.054 5.094 -1.832 1.00 10.00 H new ATOM 0 HE3 TRP A 27 16.556 4.080 0.883 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 20.101 7.353 -0.309 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 16.495 6.377 1.809 1.00 10.00 H new ATOM 0 HH2 TRP A 27 18.258 8.016 1.214 1.00 10.00 H new ATOM 460 N ALA A 28 18.495 1.849 2.617 1.00 10.00 N ATOM 461 CA ALA A 28 17.951 2.429 3.883 1.00 10.00 C ATOM 462 C ALA A 28 18.056 3.961 3.859 1.00 10.00 C ATOM 463 O ALA A 28 17.077 4.605 4.197 1.00 10.00 O ATOM 464 CB ALA A 28 18.824 1.847 4.997 1.00 10.00 C ATOM 465 OXT ALA A 28 19.111 4.463 3.501 1.00 10.00 O ATOM 0 H ALA A 28 19.493 1.641 2.632 1.00 10.00 H new ATOM 0 HA ALA A 28 16.897 2.188 4.024 1.00 10.00 H new ATOM 0 HB1 ALA A 28 18.486 2.227 5.961 1.00 10.00 H new ATOM 0 HB2 ALA A 28 18.747 0.760 4.989 1.00 10.00 H new ATOM 0 HB3 ALA A 28 19.862 2.139 4.836 1.00 10.00 H new TER 471 ALA A 28