USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=5 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 : no HD1:sc= -0.161 X(o=-0.37,f=0) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.211 X(o=-0.37,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 X(o=0,f=0) 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 X(o=0,f=-0.052) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 166:sc= 1.19 (180deg=0.659) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.215 1.944 8.418 1.00 10.00 N ATOM 2 CA SER A 1 -16.101 2.876 9.181 1.00 10.00 C ATOM 3 C SER A 1 -16.360 4.151 8.366 1.00 10.00 C ATOM 4 O SER A 1 -15.459 4.706 7.766 1.00 10.00 O ATOM 5 CB SER A 1 -15.332 3.208 10.462 1.00 10.00 C ATOM 6 OG SER A 1 -16.256 3.547 11.489 1.00 10.00 O ATOM 0 H1 SER A 1 -15.048 1.085 8.981 1.00 10.00 H new ATOM 0 H2 SER A 1 -15.673 1.686 7.521 1.00 10.00 H new ATOM 0 H3 SER A 1 -14.307 2.411 8.221 1.00 10.00 H new ATOM 0 HA SER A 1 -17.073 2.431 9.395 1.00 10.00 H new ATOM 0 HB2 SER A 1 -14.727 2.355 10.768 1.00 10.00 H new ATOM 0 HB3 SER A 1 -14.647 4.037 10.284 1.00 10.00 H new ATOM 0 HG SER A 1 -15.767 3.759 12.312 1.00 10.00 H new ATOM 14 N GLY A 2 -17.586 4.617 8.344 1.00 10.00 N ATOM 15 CA GLY A 2 -17.911 5.855 7.571 1.00 10.00 C ATOM 16 C GLY A 2 -18.102 5.503 6.094 1.00 10.00 C ATOM 17 O GLY A 2 -19.214 5.382 5.616 1.00 10.00 O ATOM 0 H GLY A 2 -18.376 4.192 8.829 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -18.817 6.315 7.966 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -17.109 6.585 7.680 1.00 10.00 H new ATOM 21 N ASN A 3 -17.023 5.336 5.370 1.00 10.00 N ATOM 22 CA ASN A 3 -17.128 4.988 3.919 1.00 10.00 C ATOM 23 C ASN A 3 -16.577 3.577 3.673 1.00 10.00 C ATOM 24 O ASN A 3 -16.088 2.927 4.579 1.00 10.00 O ATOM 25 CB ASN A 3 -16.274 6.033 3.195 1.00 10.00 C ATOM 26 CG ASN A 3 -17.176 6.942 2.357 1.00 10.00 C ATOM 27 OD1 ASN A 3 -17.627 7.969 2.824 1.00 10.00 O ATOM 28 ND2 ASN A 3 -17.461 6.608 1.128 1.00 10.00 N ATOM 0 H ASN A 3 -16.070 5.426 5.723 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.160 4.993 3.567 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -15.715 6.626 3.919 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -15.543 5.540 2.555 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -18.061 7.209 0.562 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -17.084 5.746 0.733 1.00 10.00 H new ATOM 35 N TYR A 4 -16.653 3.099 2.455 1.00 10.00 N ATOM 36 CA TYR A 4 -16.134 1.728 2.150 1.00 10.00 C ATOM 37 C TYR A 4 -14.864 1.802 1.283 1.00 10.00 C ATOM 38 O TYR A 4 -13.988 0.964 1.392 1.00 10.00 O ATOM 39 CB TYR A 4 -17.281 1.015 1.408 1.00 10.00 C ATOM 40 CG TYR A 4 -17.281 1.386 -0.060 1.00 10.00 C ATOM 41 CD1 TYR A 4 -18.010 2.495 -0.506 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.549 0.618 -0.975 1.00 10.00 C ATOM 43 CE1 TYR A 4 -18.006 2.836 -1.862 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.544 0.960 -2.332 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.273 2.069 -2.775 1.00 10.00 C ATOM 46 OH TYR A 4 -17.268 2.408 -4.113 1.00 10.00 O ATOM 0 H TYR A 4 -17.051 3.598 1.659 1.00 10.00 H new ATOM 0 HA TYR A 4 -15.848 1.190 3.054 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.175 -0.064 1.515 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.236 1.287 1.857 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -18.576 3.087 0.198 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -15.988 -0.239 -0.633 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -18.569 3.692 -2.205 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -15.978 0.369 -3.036 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.709 1.774 -4.609 1.00 10.00 H new ATOM 56 N VAL A 5 -14.757 2.791 0.422 1.00 10.00 N ATOM 57 CA VAL A 5 -13.545 2.904 -0.449 1.00 10.00 C ATOM 58 C VAL A 5 -12.297 3.199 0.398 1.00 10.00 C ATOM 59 O VAL A 5 -11.230 2.689 0.122 1.00 10.00 O ATOM 60 CB VAL A 5 -13.844 4.049 -1.434 1.00 10.00 C ATOM 61 CG1 VAL A 5 -13.931 5.389 -0.694 1.00 10.00 C ATOM 62 CG2 VAL A 5 -12.731 4.122 -2.484 1.00 10.00 C ATOM 0 H VAL A 5 -15.456 3.521 0.287 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.338 1.976 -0.981 1.00 10.00 H new ATOM 0 HB VAL A 5 -14.801 3.852 -1.918 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.143 6.185 -1.407 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.729 5.344 0.047 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -12.983 5.591 -0.195 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -12.942 4.932 -3.182 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -11.777 4.307 -1.991 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.681 3.179 -3.028 1.00 10.00 H new ATOM 72 N LEU A 6 -12.423 3.998 1.434 1.00 10.00 N ATOM 73 CA LEU A 6 -11.235 4.299 2.298 1.00 10.00 C ATOM 74 C LEU A 6 -10.700 2.999 2.903 1.00 10.00 C ATOM 75 O LEU A 6 -9.506 2.761 2.928 1.00 10.00 O ATOM 76 CB LEU A 6 -11.752 5.235 3.400 1.00 10.00 C ATOM 77 CG LEU A 6 -11.382 6.689 3.077 1.00 10.00 C ATOM 78 CD1 LEU A 6 -9.860 6.830 2.969 1.00 10.00 C ATOM 79 CD2 LEU A 6 -12.027 7.105 1.751 1.00 10.00 C ATOM 0 H LEU A 6 -13.292 4.452 1.717 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.421 4.759 1.738 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.834 5.139 3.491 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -11.325 4.948 4.361 1.00 10.00 H new ATOM 0 HG LEU A 6 -11.747 7.333 3.877 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -9.606 7.865 2.740 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -9.400 6.545 3.915 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -9.490 6.181 2.175 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -11.762 8.138 1.526 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -11.668 6.456 0.952 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -13.111 7.018 1.830 1.00 10.00 H new ATOM 91 N ASP A 7 -11.579 2.144 3.366 1.00 10.00 N ATOM 92 CA ASP A 7 -11.130 0.842 3.942 1.00 10.00 C ATOM 93 C ASP A 7 -10.514 -0.019 2.833 1.00 10.00 C ATOM 94 O ASP A 7 -9.584 -0.760 3.063 1.00 10.00 O ATOM 95 CB ASP A 7 -12.395 0.180 4.497 1.00 10.00 C ATOM 96 CG ASP A 7 -12.202 -0.137 5.984 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.466 -1.064 6.282 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.793 0.555 6.799 1.00 10.00 O ATOM 0 H ASP A 7 -12.588 2.293 3.369 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.376 0.968 4.719 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.251 0.841 4.364 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.610 -0.735 3.945 1.00 10.00 H new ATOM 103 N LEU A 8 -11.030 0.087 1.629 1.00 10.00 N ATOM 104 CA LEU A 8 -10.484 -0.713 0.487 1.00 10.00 C ATOM 105 C LEU A 8 -9.125 -0.164 0.034 1.00 10.00 C ATOM 106 O LEU A 8 -8.283 -0.906 -0.438 1.00 10.00 O ATOM 107 CB LEU A 8 -11.518 -0.577 -0.631 1.00 10.00 C ATOM 108 CG LEU A 8 -12.093 -1.957 -0.953 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.516 -2.060 -0.402 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.117 -2.162 -2.470 1.00 10.00 C ATOM 0 H LEU A 8 -11.811 0.698 1.389 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.320 -1.754 0.767 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.315 0.100 -0.325 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.057 -0.146 -1.519 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.469 -2.724 -0.494 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.925 -3.044 -0.632 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.499 -1.918 0.679 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.140 -1.292 -0.859 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.527 -3.146 -2.698 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.738 -1.394 -2.931 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.103 -2.092 -2.863 1.00 10.00 H new ATOM 122 N ILE A 9 -8.897 1.124 0.185 1.00 10.00 N ATOM 123 CA ILE A 9 -7.576 1.714 -0.222 1.00 10.00 C ATOM 124 C ILE A 9 -6.433 0.910 0.418 1.00 10.00 C ATOM 125 O ILE A 9 -5.348 0.818 -0.122 1.00 10.00 O ATOM 126 CB ILE A 9 -7.599 3.157 0.307 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.518 4.016 -0.577 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.181 3.747 0.302 1.00 10.00 C ATOM 129 CD1 ILE A 9 -7.810 4.381 -1.887 1.00 10.00 C ATOM 0 H ILE A 9 -9.566 1.790 0.571 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.419 1.690 -1.300 1.00 10.00 H new ATOM 0 HB ILE A 9 -7.976 3.153 1.330 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -9.438 3.472 -0.792 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -8.801 4.924 -0.044 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.211 4.769 0.679 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.534 3.144 0.939 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.790 3.747 -0.716 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -8.473 4.989 -2.502 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -6.903 4.944 -1.666 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.549 3.470 -2.426 1.00 10.00 H new ATOM 141 N TYR A 10 -6.689 0.315 1.561 1.00 10.00 N ATOM 142 CA TYR A 10 -5.645 -0.511 2.249 1.00 10.00 C ATOM 143 C TYR A 10 -5.117 -1.598 1.296 1.00 10.00 C ATOM 144 O TYR A 10 -3.931 -1.867 1.247 1.00 10.00 O ATOM 145 CB TYR A 10 -6.363 -1.117 3.479 1.00 10.00 C ATOM 146 CG TYR A 10 -6.610 -2.607 3.303 1.00 10.00 C ATOM 147 CD1 TYR A 10 -7.788 -3.063 2.694 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.659 -3.530 3.755 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.012 -4.436 2.538 1.00 10.00 C ATOM 150 CE2 TYR A 10 -5.885 -4.904 3.599 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.060 -5.356 2.990 1.00 10.00 C ATOM 152 OH TYR A 10 -7.281 -6.711 2.837 1.00 10.00 O ATOM 0 H TYR A 10 -7.583 0.367 2.049 1.00 10.00 H new ATOM 0 HA TYR A 10 -4.774 0.071 2.551 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -5.760 -0.950 4.372 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.313 -0.606 3.635 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.524 -2.354 2.345 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -4.750 -3.183 4.224 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -8.920 -4.785 2.069 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.151 -5.615 3.949 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.521 -7.210 3.204 1.00 10.00 H new ATOM 162 N SER A 11 -5.990 -2.207 0.529 1.00 10.00 N ATOM 163 CA SER A 11 -5.548 -3.262 -0.435 1.00 10.00 C ATOM 164 C SER A 11 -4.790 -2.602 -1.592 1.00 10.00 C ATOM 165 O SER A 11 -3.766 -3.089 -2.036 1.00 10.00 O ATOM 166 CB SER A 11 -6.841 -3.923 -0.929 1.00 10.00 C ATOM 167 OG SER A 11 -6.527 -5.125 -1.624 1.00 10.00 O ATOM 0 H SER A 11 -6.992 -2.017 0.530 1.00 10.00 H new ATOM 0 HA SER A 11 -4.878 -3.995 0.015 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.496 -4.139 -0.085 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.382 -3.242 -1.586 1.00 10.00 H new ATOM 0 HG SER A 11 -7.354 -5.547 -1.938 1.00 10.00 H new ATOM 173 N LEU A 12 -5.279 -1.480 -2.064 1.00 10.00 N ATOM 174 CA LEU A 12 -4.586 -0.759 -3.173 1.00 10.00 C ATOM 175 C LEU A 12 -3.201 -0.307 -2.702 1.00 10.00 C ATOM 176 O LEU A 12 -2.221 -0.425 -3.413 1.00 10.00 O ATOM 177 CB LEU A 12 -5.476 0.453 -3.483 1.00 10.00 C ATOM 178 CG LEU A 12 -5.755 0.534 -4.987 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.438 0.697 -5.751 1.00 10.00 C ATOM 180 CD2 LEU A 12 -6.459 -0.745 -5.452 1.00 10.00 C ATOM 0 H LEU A 12 -6.131 -1.033 -1.726 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.441 -1.384 -4.054 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.415 0.373 -2.935 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.988 1.368 -3.147 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.396 1.393 -5.184 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -4.642 0.754 -6.820 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.940 1.611 -5.427 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.793 -0.158 -5.550 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.656 -0.683 -6.522 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.821 -1.606 -5.249 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -7.401 -0.857 -4.916 1.00 10.00 H new ATOM 192 N HIS A 13 -3.121 0.195 -1.496 1.00 10.00 N ATOM 193 CA HIS A 13 -1.806 0.646 -0.949 1.00 10.00 C ATOM 194 C HIS A 13 -0.883 -0.558 -0.744 1.00 10.00 C ATOM 195 O HIS A 13 0.309 -0.467 -0.955 1.00 10.00 O ATOM 196 CB HIS A 13 -2.121 1.316 0.390 1.00 10.00 C ATOM 197 CG HIS A 13 -1.107 2.397 0.649 1.00 10.00 C ATOM 198 ND1 HIS A 13 0.105 2.139 1.270 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.108 3.741 0.371 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.775 3.304 1.346 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.081 4.312 0.812 1.00 10.00 N ATOM 0 H HIS A 13 -3.913 0.312 -0.864 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.297 1.331 -1.626 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.125 1.739 0.372 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.100 0.580 1.193 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.911 4.274 -0.116 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.756 3.411 1.786 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.362 5.290 0.742 1.00 10.00 H new ATOM 209 N LYS A 14 -1.425 -1.688 -0.349 1.00 10.00 N ATOM 210 CA LYS A 14 -0.573 -2.901 -0.154 1.00 10.00 C ATOM 211 C LYS A 14 0.133 -3.255 -1.468 1.00 10.00 C ATOM 212 O LYS A 14 1.236 -3.762 -1.474 1.00 10.00 O ATOM 213 CB LYS A 14 -1.542 -4.016 0.265 1.00 10.00 C ATOM 214 CG LYS A 14 -0.772 -5.325 0.489 1.00 10.00 C ATOM 215 CD LYS A 14 0.379 -5.091 1.472 1.00 10.00 C ATOM 216 CE LYS A 14 0.837 -6.432 2.056 1.00 10.00 C ATOM 217 NZ LYS A 14 1.864 -6.083 3.078 1.00 10.00 N ATOM 0 H LYS A 14 -2.418 -1.820 -0.154 1.00 10.00 H new ATOM 0 HA LYS A 14 0.204 -2.748 0.595 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.064 -3.731 1.178 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.301 -4.158 -0.505 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -1.444 -6.090 0.878 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.382 -5.695 -0.459 1.00 10.00 H new ATOM 0 HD2 LYS A 14 1.210 -4.601 0.965 1.00 10.00 H new ATOM 0 HD3 LYS A 14 0.057 -4.425 2.273 1.00 10.00 H new ATOM 0 HE2 LYS A 14 0.003 -6.972 2.504 1.00 10.00 H new ATOM 0 HE3 LYS A 14 1.254 -7.076 1.282 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 2.223 -6.953 3.520 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 2.650 -5.577 2.622 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 1.437 -5.475 3.806 1.00 10.00 H new ATOM 231 N GLN A 15 -0.495 -2.966 -2.580 1.00 10.00 N ATOM 232 CA GLN A 15 0.136 -3.256 -3.907 1.00 10.00 C ATOM 233 C GLN A 15 1.263 -2.250 -4.182 1.00 10.00 C ATOM 234 O GLN A 15 2.177 -2.520 -4.937 1.00 10.00 O ATOM 235 CB GLN A 15 -0.990 -3.097 -4.934 1.00 10.00 C ATOM 236 CG GLN A 15 -1.986 -4.252 -4.789 1.00 10.00 C ATOM 237 CD GLN A 15 -3.106 -4.092 -5.821 1.00 10.00 C ATOM 238 OE1 GLN A 15 -4.204 -3.694 -5.486 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.874 -4.387 -7.071 1.00 10.00 N ATOM 0 H GLN A 15 -1.421 -2.540 -2.628 1.00 10.00 H new ATOM 0 HA GLN A 15 0.577 -4.252 -3.945 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.499 -2.144 -4.786 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.577 -3.085 -5.943 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.477 -5.205 -4.933 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -2.403 -4.262 -3.782 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -1.953 -4.721 -7.354 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -3.614 -4.283 -7.765 1.00 10.00 H new ATOM 248 N ILE A 16 1.198 -1.099 -3.564 1.00 10.00 N ATOM 249 CA ILE A 16 2.253 -0.058 -3.757 1.00 10.00 C ATOM 250 C ILE A 16 3.307 -0.178 -2.651 1.00 10.00 C ATOM 251 O ILE A 16 4.484 0.033 -2.872 1.00 10.00 O ATOM 252 CB ILE A 16 1.507 1.279 -3.654 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.532 1.416 -4.828 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.504 2.441 -3.685 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.685 2.231 -4.388 1.00 10.00 C ATOM 0 H ILE A 16 0.449 -0.832 -2.925 1.00 10.00 H new ATOM 0 HA ILE A 16 2.776 -0.158 -4.708 1.00 10.00 H new ATOM 0 HB ILE A 16 0.956 1.304 -2.714 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.025 1.904 -5.669 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.218 0.430 -5.171 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.965 3.385 -3.611 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.194 2.351 -2.846 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.064 2.415 -4.620 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.379 2.329 -5.223 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.182 1.725 -3.561 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.363 3.221 -4.066 1.00 10.00 H new ATOM 267 N ASN A 17 2.881 -0.517 -1.463 1.00 10.00 N ATOM 268 CA ASN A 17 3.836 -0.660 -0.324 1.00 10.00 C ATOM 269 C ASN A 17 4.623 -1.968 -0.442 1.00 10.00 C ATOM 270 O ASN A 17 5.781 -2.026 -0.078 1.00 10.00 O ATOM 271 CB ASN A 17 2.965 -0.671 0.935 1.00 10.00 C ATOM 272 CG ASN A 17 3.484 0.377 1.924 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.925 0.040 3.004 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.454 1.642 1.600 1.00 10.00 N ATOM 0 H ASN A 17 1.905 -0.702 -1.231 1.00 10.00 H new ATOM 0 HA ASN A 17 4.568 0.147 -0.306 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.928 -0.459 0.675 1.00 10.00 H new ATOM 0 HB3 ASN A 17 2.983 -1.660 1.394 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.801 2.344 2.254 1.00 10.00 H new ATOM 0 HD22 ASN A 17 3.084 1.928 0.693 1.00 10.00 H new ATOM 281 N ARG A 18 4.009 -3.019 -0.944 1.00 10.00 N ATOM 282 CA ARG A 18 4.742 -4.324 -1.081 1.00 10.00 C ATOM 283 C ARG A 18 6.043 -4.128 -1.875 1.00 10.00 C ATOM 284 O ARG A 18 7.057 -4.733 -1.575 1.00 10.00 O ATOM 285 CB ARG A 18 3.784 -5.281 -1.811 1.00 10.00 C ATOM 286 CG ARG A 18 3.552 -4.815 -3.255 1.00 10.00 C ATOM 287 CD ARG A 18 2.621 -5.800 -3.970 1.00 10.00 C ATOM 288 NE ARG A 18 2.664 -5.398 -5.406 1.00 10.00 N ATOM 289 CZ ARG A 18 2.884 -6.294 -6.333 1.00 10.00 C ATOM 290 NH1 ARG A 18 4.037 -6.908 -6.385 1.00 10.00 N ATOM 291 NH2 ARG A 18 1.951 -6.575 -7.204 1.00 10.00 N ATOM 0 H ARG A 18 3.040 -3.030 -1.262 1.00 10.00 H new ATOM 0 HA ARG A 18 5.027 -4.727 -0.109 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.198 -6.289 -1.811 1.00 10.00 H new ATOM 0 HB3 ARG A 18 2.833 -5.327 -1.281 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.114 -3.817 -3.260 1.00 10.00 H new ATOM 0 HG3 ARG A 18 4.503 -4.749 -3.784 1.00 10.00 H new ATOM 0 HD2 ARG A 18 2.958 -6.828 -3.838 1.00 10.00 H new ATOM 0 HD3 ARG A 18 1.607 -5.743 -3.574 1.00 10.00 H new ATOM 0 HE ARG A 18 2.521 -4.422 -5.666 1.00 10.00 H new ATOM 0 HH11 ARG A 18 4.763 -6.688 -5.703 1.00 10.00 H new ATOM 0 HH12 ARG A 18 4.210 -7.607 -7.107 1.00 10.00 H new ATOM 0 HH21 ARG A 18 1.052 -6.096 -7.161 1.00 10.00 H new ATOM 0 HH22 ARG A 18 2.122 -7.274 -7.927 1.00 10.00 H new ATOM 305 N GLY A 19 6.027 -3.273 -2.869 1.00 10.00 N ATOM 306 CA GLY A 19 7.262 -3.016 -3.665 1.00 10.00 C ATOM 307 C GLY A 19 8.047 -1.873 -3.010 1.00 10.00 C ATOM 308 O GLY A 19 9.263 -1.858 -3.020 1.00 10.00 O ATOM 0 H GLY A 19 5.207 -2.742 -3.162 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.875 -3.916 -3.711 1.00 10.00 H new ATOM 0 HA3 GLY A 19 7.002 -2.755 -4.691 1.00 10.00 H new ATOM 312 N LEU A 20 7.352 -0.919 -2.434 1.00 10.00 N ATOM 313 CA LEU A 20 8.039 0.230 -1.767 1.00 10.00 C ATOM 314 C LEU A 20 8.862 -0.252 -0.566 1.00 10.00 C ATOM 315 O LEU A 20 9.986 0.171 -0.369 1.00 10.00 O ATOM 316 CB LEU A 20 6.906 1.157 -1.310 1.00 10.00 C ATOM 317 CG LEU A 20 7.475 2.327 -0.501 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.482 3.106 -1.353 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.332 3.258 -0.085 1.00 10.00 C ATOM 0 H LEU A 20 6.333 -0.889 -2.398 1.00 10.00 H new ATOM 0 HA LEU A 20 8.736 0.734 -2.436 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.363 1.534 -2.176 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.192 0.599 -0.704 1.00 10.00 H new ATOM 0 HG LEU A 20 7.978 1.942 0.386 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.884 3.937 -0.773 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.296 2.444 -1.650 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.984 3.492 -2.243 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.733 4.092 0.491 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.831 3.639 -0.975 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.617 2.706 0.525 1.00 10.00 H new ATOM 331 N LYS A 21 8.314 -1.135 0.232 1.00 10.00 N ATOM 332 CA LYS A 21 9.068 -1.648 1.421 1.00 10.00 C ATOM 333 C LYS A 21 10.343 -2.378 0.975 1.00 10.00 C ATOM 334 O LYS A 21 11.341 -2.373 1.669 1.00 10.00 O ATOM 335 CB LYS A 21 8.104 -2.600 2.149 1.00 10.00 C ATOM 336 CG LYS A 21 7.906 -3.886 1.338 1.00 10.00 C ATOM 337 CD LYS A 21 6.763 -4.707 1.947 1.00 10.00 C ATOM 338 CE LYS A 21 7.296 -5.556 3.107 1.00 10.00 C ATOM 339 NZ LYS A 21 7.071 -6.974 2.696 1.00 10.00 N ATOM 0 H LYS A 21 7.378 -1.523 0.113 1.00 10.00 H new ATOM 0 HA LYS A 21 9.390 -0.840 2.077 1.00 10.00 H new ATOM 0 HB2 LYS A 21 8.499 -2.842 3.136 1.00 10.00 H new ATOM 0 HB3 LYS A 21 7.144 -2.108 2.302 1.00 10.00 H new ATOM 0 HG2 LYS A 21 7.679 -3.642 0.300 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.826 -4.471 1.334 1.00 10.00 H new ATOM 0 HD2 LYS A 21 5.975 -4.043 2.302 1.00 10.00 H new ATOM 0 HD3 LYS A 21 6.320 -5.350 1.187 1.00 10.00 H new ATOM 0 HE2 LYS A 21 8.354 -5.361 3.283 1.00 10.00 H new ATOM 0 HE3 LYS A 21 6.771 -5.328 4.035 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 7.413 -7.611 3.444 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 6.055 -7.134 2.543 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 7.588 -7.166 1.815 1.00 10.00 H new ATOM 353 N LYS A 22 10.317 -2.984 -0.186 1.00 10.00 N ATOM 354 CA LYS A 22 11.527 -3.699 -0.699 1.00 10.00 C ATOM 355 C LYS A 22 12.574 -2.679 -1.159 1.00 10.00 C ATOM 356 O LYS A 22 13.762 -2.877 -0.984 1.00 10.00 O ATOM 357 CB LYS A 22 11.017 -4.543 -1.878 1.00 10.00 C ATOM 358 CG LYS A 22 12.195 -5.055 -2.717 1.00 10.00 C ATOM 359 CD LYS A 22 12.214 -4.330 -4.069 1.00 10.00 C ATOM 360 CE LYS A 22 13.623 -3.801 -4.353 1.00 10.00 C ATOM 361 NZ LYS A 22 13.464 -2.863 -5.503 1.00 10.00 N ATOM 0 H LYS A 22 9.506 -3.014 -0.804 1.00 10.00 H new ATOM 0 HA LYS A 22 12.005 -4.320 0.058 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.434 -5.385 -1.505 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.351 -3.945 -2.501 1.00 10.00 H new ATOM 0 HG2 LYS A 22 13.133 -4.885 -2.188 1.00 10.00 H new ATOM 0 HG3 LYS A 22 12.106 -6.130 -2.870 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.904 -5.011 -4.862 1.00 10.00 H new ATOM 0 HD3 LYS A 22 11.501 -3.506 -4.060 1.00 10.00 H new ATOM 0 HE2 LYS A 22 14.035 -3.291 -3.482 1.00 10.00 H new ATOM 0 HE3 LYS A 22 14.307 -4.614 -4.599 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 14.325 -2.288 -5.603 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 13.308 -3.407 -6.376 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.649 -2.240 -5.333 1.00 10.00 H new ATOM 375 N ILE A 23 12.136 -1.585 -1.734 1.00 10.00 N ATOM 376 CA ILE A 23 13.096 -0.533 -2.198 1.00 10.00 C ATOM 377 C ILE A 23 13.831 0.066 -0.992 1.00 10.00 C ATOM 378 O ILE A 23 15.028 0.281 -1.028 1.00 10.00 O ATOM 379 CB ILE A 23 12.231 0.531 -2.894 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.648 -0.049 -4.189 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.085 1.758 -3.232 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.544 0.871 -4.716 1.00 10.00 C ATOM 0 H ILE A 23 11.152 -1.374 -1.903 1.00 10.00 H new ATOM 0 HA ILE A 23 13.855 -0.931 -2.872 1.00 10.00 H new ATOM 0 HB ILE A 23 11.422 0.826 -2.225 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.434 -0.155 -4.937 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.247 -1.045 -4.004 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.466 2.508 -3.725 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.500 2.176 -2.315 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.897 1.464 -3.897 1.00 10.00 H new ATOM 0 HD11 ILE A 23 10.132 0.456 -5.636 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.753 0.955 -3.970 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.959 1.859 -4.918 1.00 10.00 H new ATOM 394 N VAL A 24 13.121 0.318 0.077 1.00 10.00 N ATOM 395 CA VAL A 24 13.767 0.888 1.302 1.00 10.00 C ATOM 396 C VAL A 24 14.522 -0.217 2.053 1.00 10.00 C ATOM 397 O VAL A 24 15.569 0.013 2.629 1.00 10.00 O ATOM 398 CB VAL A 24 12.614 1.436 2.155 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.170 2.032 3.452 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.867 2.525 1.378 1.00 10.00 C ATOM 0 H VAL A 24 12.117 0.154 0.157 1.00 10.00 H new ATOM 0 HA VAL A 24 14.491 1.668 1.064 1.00 10.00 H new ATOM 0 HB VAL A 24 11.928 0.623 2.392 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.349 2.420 4.055 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.697 1.259 4.011 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.860 2.842 3.214 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.050 2.911 1.987 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.554 3.336 1.137 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.465 2.104 0.457 1.00 10.00 H new ATOM 410 N LEU A 25 13.993 -1.413 2.041 1.00 10.00 N ATOM 411 CA LEU A 25 14.660 -2.555 2.742 1.00 10.00 C ATOM 412 C LEU A 25 16.019 -2.857 2.094 1.00 10.00 C ATOM 413 O LEU A 25 16.998 -3.096 2.776 1.00 10.00 O ATOM 414 CB LEU A 25 13.694 -3.738 2.571 1.00 10.00 C ATOM 415 CG LEU A 25 14.370 -5.048 2.987 1.00 10.00 C ATOM 416 CD1 LEU A 25 14.796 -4.968 4.456 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.386 -6.206 2.807 1.00 10.00 C ATOM 0 H LEU A 25 13.119 -1.651 1.572 1.00 10.00 H new ATOM 0 HA LEU A 25 14.858 -2.342 3.792 1.00 10.00 H new ATOM 0 HB2 LEU A 25 12.801 -3.576 3.174 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.370 -3.803 1.532 1.00 10.00 H new ATOM 0 HG LEU A 25 15.250 -5.213 2.365 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.276 -5.902 4.747 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.497 -4.143 4.587 1.00 10.00 H new ATOM 0 HD13 LEU A 25 13.919 -4.801 5.081 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.865 -7.140 3.102 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.507 -6.036 3.429 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.084 -6.268 1.761 1.00 10.00 H new ATOM 429 N GLY A 26 16.085 -2.848 0.784 1.00 10.00 N ATOM 430 CA GLY A 26 17.376 -3.134 0.091 1.00 10.00 C ATOM 431 C GLY A 26 18.104 -1.820 -0.210 1.00 10.00 C ATOM 432 O GLY A 26 18.979 -1.406 0.527 1.00 10.00 O ATOM 0 H GLY A 26 15.297 -2.654 0.166 1.00 10.00 H new ATOM 0 HA2 GLY A 26 18.001 -3.772 0.715 1.00 10.00 H new ATOM 0 HA3 GLY A 26 17.190 -3.678 -0.835 1.00 10.00 H new ATOM 436 N TRP A 27 17.749 -1.167 -1.291 1.00 10.00 N ATOM 437 CA TRP A 27 18.418 0.123 -1.654 1.00 10.00 C ATOM 438 C TRP A 27 17.584 0.890 -2.692 1.00 10.00 C ATOM 439 O TRP A 27 17.292 2.060 -2.521 1.00 10.00 O ATOM 440 CB TRP A 27 19.771 -0.285 -2.248 1.00 10.00 C ATOM 441 CG TRP A 27 20.595 0.937 -2.512 1.00 10.00 C ATOM 442 CD1 TRP A 27 20.808 1.481 -3.733 1.00 10.00 C ATOM 443 CD2 TRP A 27 21.315 1.771 -1.560 1.00 10.00 C ATOM 444 NE1 TRP A 27 21.615 2.596 -3.590 1.00 10.00 N ATOM 445 CE2 TRP A 27 21.954 2.816 -2.270 1.00 10.00 C ATOM 446 CE3 TRP A 27 21.475 1.723 -0.163 1.00 10.00 C ATOM 447 CZ2 TRP A 27 22.724 3.779 -1.616 1.00 10.00 C ATOM 448 CZ3 TRP A 27 22.249 2.690 0.498 1.00 10.00 C ATOM 449 CH2 TRP A 27 22.872 3.716 -0.228 1.00 10.00 C ATOM 0 H TRP A 27 17.023 -1.473 -1.939 1.00 10.00 H new ATOM 0 HA TRP A 27 18.530 0.782 -0.793 1.00 10.00 H new ATOM 0 HB2 TRP A 27 20.296 -0.948 -1.560 1.00 10.00 H new ATOM 0 HB3 TRP A 27 19.620 -0.841 -3.174 1.00 10.00 H new ATOM 0 HD1 TRP A 27 20.413 1.106 -4.666 1.00 10.00 H new ATOM 0 HE1 TRP A 27 21.922 3.184 -4.365 1.00 10.00 H new ATOM 0 HE3 TRP A 27 20.999 0.937 0.405 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 23.202 4.567 -2.179 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 22.365 2.644 1.571 1.00 10.00 H new ATOM 0 HH2 TRP A 27 23.466 4.457 0.286 1.00 10.00 H new ATOM 460 N ALA A 28 17.206 0.241 -3.767 1.00 10.00 N ATOM 461 CA ALA A 28 16.396 0.928 -4.822 1.00 10.00 C ATOM 462 C ALA A 28 15.478 -0.073 -5.538 1.00 10.00 C ATOM 463 O ALA A 28 15.784 -1.257 -5.523 1.00 10.00 O ATOM 464 CB ALA A 28 17.426 1.501 -5.798 1.00 10.00 C ATOM 465 OXT ALA A 28 14.481 0.361 -6.091 1.00 10.00 O ATOM 0 H ALA A 28 17.424 -0.737 -3.960 1.00 10.00 H new ATOM 0 HA ALA A 28 15.750 1.700 -4.403 1.00 10.00 H new ATOM 0 HB1 ALA A 28 16.912 2.023 -6.605 1.00 10.00 H new ATOM 0 HB2 ALA A 28 18.077 2.199 -5.272 1.00 10.00 H new ATOM 0 HB3 ALA A 28 18.024 0.690 -6.214 1.00 10.00 H new TER 471 ALA A 28