USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=6 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 10 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 13 HIS : no HE2:sc= 0.135 K(o=0.14,f=-1.2) USER MOD Single : A 1 SER N :NH3+ 149:sc= 0.146 (180deg=0.0172) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0945 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 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= -0.198 K(o=-0.2,f=-1.2) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -20.119 1.580 2.614 1.00 10.00 N ATOM 2 CA SER A 1 -21.254 2.084 1.780 1.00 10.00 C ATOM 3 C SER A 1 -20.768 2.398 0.361 1.00 10.00 C ATOM 4 O SER A 1 -19.902 3.229 0.163 1.00 10.00 O ATOM 5 CB SER A 1 -21.731 3.360 2.479 1.00 10.00 C ATOM 6 OG SER A 1 -21.986 3.079 3.850 1.00 10.00 O ATOM 0 H1 SER A 1 -20.267 1.857 3.606 1.00 10.00 H new ATOM 0 H2 SER A 1 -20.073 0.543 2.547 1.00 10.00 H new ATOM 0 H3 SER A 1 -19.227 1.989 2.270 1.00 10.00 H new ATOM 0 HA SER A 1 -22.054 1.350 1.688 1.00 10.00 H new ATOM 0 HB2 SER A 1 -20.976 4.141 2.391 1.00 10.00 H new ATOM 0 HB3 SER A 1 -22.635 3.735 1.999 1.00 10.00 H new ATOM 0 HG SER A 1 -22.290 3.895 4.300 1.00 10.00 H new ATOM 14 N GLY A 2 -21.321 1.735 -0.627 1.00 10.00 N ATOM 15 CA GLY A 2 -20.898 1.985 -2.040 1.00 10.00 C ATOM 16 C GLY A 2 -19.430 1.581 -2.232 1.00 10.00 C ATOM 17 O GLY A 2 -18.711 2.192 -2.998 1.00 10.00 O ATOM 0 H GLY A 2 -22.049 1.030 -0.514 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -21.531 1.418 -2.723 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -21.028 3.039 -2.285 1.00 10.00 H new ATOM 21 N ASN A 3 -18.984 0.554 -1.539 1.00 10.00 N ATOM 22 CA ASN A 3 -17.561 0.092 -1.666 1.00 10.00 C ATOM 23 C ASN A 3 -16.585 1.264 -1.466 1.00 10.00 C ATOM 24 O ASN A 3 -15.732 1.524 -2.294 1.00 10.00 O ATOM 25 CB ASN A 3 -17.446 -0.489 -3.082 1.00 10.00 C ATOM 26 CG ASN A 3 -17.055 -1.966 -2.993 1.00 10.00 C ATOM 27 OD1 ASN A 3 -17.866 -2.799 -2.643 1.00 10.00 O ATOM 28 ND2 ASN A 3 -15.837 -2.329 -3.293 1.00 10.00 N ATOM 0 H ASN A 3 -19.551 0.013 -0.886 1.00 10.00 H new ATOM 0 HA ASN A 3 -17.306 -0.648 -0.908 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.394 -0.383 -3.609 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -16.700 0.063 -3.654 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -15.568 -3.311 -3.233 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -15.154 -1.630 -3.587 1.00 10.00 H new ATOM 35 N TYR A 4 -16.706 1.969 -0.368 1.00 10.00 N ATOM 36 CA TYR A 4 -15.789 3.121 -0.104 1.00 10.00 C ATOM 37 C TYR A 4 -14.815 2.768 1.029 1.00 10.00 C ATOM 38 O TYR A 4 -13.619 2.959 0.911 1.00 10.00 O ATOM 39 CB TYR A 4 -16.715 4.278 0.303 1.00 10.00 C ATOM 40 CG TYR A 4 -15.932 5.331 1.058 1.00 10.00 C ATOM 41 CD1 TYR A 4 -15.019 6.149 0.380 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.118 5.486 2.439 1.00 10.00 C ATOM 43 CE1 TYR A 4 -14.294 7.120 1.081 1.00 10.00 C ATOM 44 CE2 TYR A 4 -15.392 6.457 3.138 1.00 10.00 C ATOM 45 CZ TYR A 4 -14.481 7.274 2.460 1.00 10.00 C ATOM 46 OH TYR A 4 -13.766 8.233 3.150 1.00 10.00 O ATOM 0 H TYR A 4 -17.401 1.796 0.358 1.00 10.00 H new ATOM 0 HA TYR A 4 -15.180 3.380 -0.970 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.170 4.719 -0.584 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.527 3.902 0.925 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -14.874 6.031 -0.684 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.821 4.856 2.963 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -13.590 7.750 0.558 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -15.535 6.576 4.202 1.00 10.00 H new ATOM 0 HH TYR A 4 -14.016 8.208 4.097 1.00 10.00 H new ATOM 56 N VAL A 5 -15.322 2.257 2.125 1.00 10.00 N ATOM 57 CA VAL A 5 -14.432 1.893 3.274 1.00 10.00 C ATOM 58 C VAL A 5 -13.446 0.801 2.848 1.00 10.00 C ATOM 59 O VAL A 5 -12.259 0.897 3.094 1.00 10.00 O ATOM 60 CB VAL A 5 -15.368 1.384 4.380 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.562 1.135 5.655 1.00 10.00 C ATOM 62 CG2 VAL A 5 -16.450 2.433 4.670 1.00 10.00 C ATOM 0 H VAL A 5 -16.315 2.076 2.274 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.840 2.741 3.618 1.00 10.00 H new ATOM 0 HB VAL A 5 -15.838 0.457 4.051 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.226 0.774 6.440 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -13.792 0.389 5.459 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -14.093 2.065 5.976 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -17.111 2.066 5.455 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.979 3.361 4.996 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -17.029 2.618 3.765 1.00 10.00 H new ATOM 72 N LEU A 6 -13.931 -0.227 2.199 1.00 10.00 N ATOM 73 CA LEU A 6 -13.028 -1.328 1.737 1.00 10.00 C ATOM 74 C LEU A 6 -12.019 -0.785 0.719 1.00 10.00 C ATOM 75 O LEU A 6 -10.864 -1.168 0.710 1.00 10.00 O ATOM 76 CB LEU A 6 -13.948 -2.364 1.084 1.00 10.00 C ATOM 77 CG LEU A 6 -14.490 -3.317 2.153 1.00 10.00 C ATOM 78 CD1 LEU A 6 -15.777 -3.975 1.648 1.00 10.00 C ATOM 79 CD2 LEU A 6 -13.448 -4.398 2.448 1.00 10.00 C ATOM 0 H LEU A 6 -14.916 -0.353 1.968 1.00 10.00 H new ATOM 0 HA LEU A 6 -12.456 -1.762 2.557 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -14.773 -1.864 0.576 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.401 -2.925 0.326 1.00 10.00 H new ATOM 0 HG LEU A 6 -14.702 -2.757 3.064 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -16.162 -4.653 2.410 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -16.520 -3.206 1.438 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -15.566 -4.535 0.737 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -13.833 -5.077 3.209 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -13.236 -4.957 1.537 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -12.531 -3.931 2.809 1.00 10.00 H new ATOM 91 N ASP A 7 -12.455 0.114 -0.128 1.00 10.00 N ATOM 92 CA ASP A 7 -11.538 0.710 -1.150 1.00 10.00 C ATOM 93 C ASP A 7 -10.363 1.412 -0.458 1.00 10.00 C ATOM 94 O ASP A 7 -9.226 1.294 -0.875 1.00 10.00 O ATOM 95 CB ASP A 7 -12.401 1.723 -1.910 1.00 10.00 C ATOM 96 CG ASP A 7 -11.916 1.830 -3.355 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.045 2.645 -3.606 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.422 1.094 -4.185 1.00 10.00 O ATOM 0 H ASP A 7 -13.413 0.463 -0.156 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.111 -0.041 -1.815 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.446 1.414 -1.889 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.347 2.698 -1.425 1.00 10.00 H new ATOM 103 N LEU A 8 -10.633 2.132 0.606 1.00 10.00 N ATOM 104 CA LEU A 8 -9.539 2.838 1.345 1.00 10.00 C ATOM 105 C LEU A 8 -8.652 1.819 2.076 1.00 10.00 C ATOM 106 O LEU A 8 -7.453 1.996 2.180 1.00 10.00 O ATOM 107 CB LEU A 8 -10.252 3.753 2.347 1.00 10.00 C ATOM 108 CG LEU A 8 -10.309 5.181 1.795 1.00 10.00 C ATOM 109 CD1 LEU A 8 -11.371 5.266 0.695 1.00 10.00 C ATOM 110 CD2 LEU A 8 -10.668 6.150 2.923 1.00 10.00 C ATOM 0 H LEU A 8 -11.567 2.261 0.995 1.00 10.00 H new ATOM 0 HA LEU A 8 -8.889 3.403 0.677 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -11.261 3.385 2.535 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -9.726 3.743 3.301 1.00 10.00 H new ATOM 0 HG LEU A 8 -9.336 5.446 1.381 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -11.409 6.283 0.304 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -11.117 4.577 -0.110 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -12.344 4.999 1.107 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -10.709 7.166 2.531 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -11.640 5.882 3.337 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -9.912 6.093 3.706 1.00 10.00 H new ATOM 122 N ILE A 9 -9.234 0.750 2.573 1.00 10.00 N ATOM 123 CA ILE A 9 -8.424 -0.288 3.287 1.00 10.00 C ATOM 124 C ILE A 9 -7.387 -0.885 2.328 1.00 10.00 C ATOM 125 O ILE A 9 -6.244 -1.092 2.692 1.00 10.00 O ATOM 126 CB ILE A 9 -9.435 -1.355 3.737 1.00 10.00 C ATOM 127 CG1 ILE A 9 -10.270 -0.814 4.908 1.00 10.00 C ATOM 128 CG2 ILE A 9 -8.695 -2.624 4.180 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.392 -0.650 6.155 1.00 10.00 C ATOM 0 H ILE A 9 -10.233 0.553 2.514 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.876 0.121 4.136 1.00 10.00 H new ATOM 0 HB ILE A 9 -10.092 -1.596 2.902 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -10.711 0.145 4.637 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -11.094 -1.495 5.122 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -9.418 -3.375 4.497 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -8.110 -3.013 3.347 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -8.031 -2.386 5.011 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.996 -0.266 6.977 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -8.972 -1.616 6.434 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.583 0.049 5.941 1.00 10.00 H new ATOM 141 N TYR A 10 -7.771 -1.147 1.099 1.00 10.00 N ATOM 142 CA TYR A 10 -6.792 -1.712 0.124 1.00 10.00 C ATOM 143 C TYR A 10 -5.771 -0.639 -0.277 1.00 10.00 C ATOM 144 O TYR A 10 -4.658 -0.949 -0.653 1.00 10.00 O ATOM 145 CB TYR A 10 -7.608 -2.162 -1.089 1.00 10.00 C ATOM 146 CG TYR A 10 -6.720 -3.001 -1.974 1.00 10.00 C ATOM 147 CD1 TYR A 10 -6.451 -4.332 -1.633 1.00 10.00 C ATOM 148 CD2 TYR A 10 -6.150 -2.443 -3.124 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.613 -5.106 -2.444 1.00 10.00 C ATOM 150 CE2 TYR A 10 -5.311 -3.216 -3.933 1.00 10.00 C ATOM 151 CZ TYR A 10 -5.043 -4.547 -3.593 1.00 10.00 C ATOM 152 OH TYR A 10 -4.214 -5.308 -4.391 1.00 10.00 O ATOM 0 H TYR A 10 -8.712 -0.994 0.735 1.00 10.00 H new ATOM 0 HA TYR A 10 -6.235 -2.546 0.551 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -8.477 -2.737 -0.769 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.982 -1.297 -1.637 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -6.890 -4.761 -0.745 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -6.358 -1.416 -3.386 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -5.407 -6.134 -2.183 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -4.870 -2.786 -4.820 1.00 10.00 H new ATOM 0 HH TYR A 10 -3.904 -4.769 -5.148 1.00 10.00 H new ATOM 162 N SER A 11 -6.131 0.620 -0.179 1.00 10.00 N ATOM 163 CA SER A 11 -5.165 1.706 -0.532 1.00 10.00 C ATOM 164 C SER A 11 -3.909 1.575 0.344 1.00 10.00 C ATOM 165 O SER A 11 -2.820 1.935 -0.060 1.00 10.00 O ATOM 166 CB SER A 11 -5.900 3.016 -0.234 1.00 10.00 C ATOM 167 OG SER A 11 -5.324 4.064 -1.005 1.00 10.00 O ATOM 0 H SER A 11 -7.049 0.940 0.129 1.00 10.00 H new ATOM 0 HA SER A 11 -4.844 1.660 -1.573 1.00 10.00 H new ATOM 0 HB2 SER A 11 -6.959 2.914 -0.471 1.00 10.00 H new ATOM 0 HB3 SER A 11 -5.832 3.251 0.828 1.00 10.00 H new ATOM 0 HG SER A 11 -5.793 4.904 -0.818 1.00 10.00 H new ATOM 173 N LEU A 12 -4.058 1.037 1.535 1.00 10.00 N ATOM 174 CA LEU A 12 -2.881 0.851 2.438 1.00 10.00 C ATOM 175 C LEU A 12 -1.987 -0.292 1.925 1.00 10.00 C ATOM 176 O LEU A 12 -0.817 -0.361 2.247 1.00 10.00 O ATOM 177 CB LEU A 12 -3.477 0.507 3.809 1.00 10.00 C ATOM 178 CG LEU A 12 -2.367 0.481 4.866 1.00 10.00 C ATOM 179 CD1 LEU A 12 -2.633 1.560 5.917 1.00 10.00 C ATOM 180 CD2 LEU A 12 -2.338 -0.892 5.544 1.00 10.00 C ATOM 0 H LEU A 12 -4.948 0.719 1.918 1.00 10.00 H new ATOM 0 HA LEU A 12 -2.253 1.741 2.484 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -4.234 1.242 4.081 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -3.974 -0.462 3.767 1.00 10.00 H new ATOM 0 HG LEU A 12 -1.407 0.671 4.385 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -1.843 1.540 6.667 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -2.653 2.538 5.437 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.594 1.372 6.397 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -1.549 -0.910 6.295 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -3.299 -1.082 6.022 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -2.146 -1.663 4.797 1.00 10.00 H new ATOM 192 N HIS A 13 -2.530 -1.181 1.119 1.00 10.00 N ATOM 193 CA HIS A 13 -1.715 -2.315 0.569 1.00 10.00 C ATOM 194 C HIS A 13 -0.513 -1.770 -0.213 1.00 10.00 C ATOM 195 O HIS A 13 0.619 -2.141 0.033 1.00 10.00 O ATOM 196 CB HIS A 13 -2.662 -3.081 -0.366 1.00 10.00 C ATOM 197 CG HIS A 13 -1.895 -4.141 -1.115 1.00 10.00 C ATOM 198 ND1 HIS A 13 -2.059 -4.351 -2.476 1.00 10.00 N ATOM 199 CD2 HIS A 13 -0.954 -5.054 -0.708 1.00 10.00 C ATOM 200 CE1 HIS A 13 -1.236 -5.354 -2.834 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.540 -5.819 -1.794 1.00 10.00 N ATOM 0 H HIS A 13 -3.505 -1.168 0.819 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.321 -2.956 1.357 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.465 -3.540 0.211 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -3.129 -2.392 -1.070 1.00 10.00 H new ATOM 0 HD1 HIS A 13 -2.689 -3.839 -3.093 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -0.590 -5.162 0.303 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -1.149 -5.736 -3.840 1.00 10.00 H new ATOM 209 N LYS A 14 -0.756 -0.890 -1.153 1.00 10.00 N ATOM 210 CA LYS A 14 0.368 -0.315 -1.954 1.00 10.00 C ATOM 211 C LYS A 14 1.098 0.777 -1.160 1.00 10.00 C ATOM 212 O LYS A 14 2.215 1.137 -1.480 1.00 10.00 O ATOM 213 CB LYS A 14 -0.288 0.265 -3.207 1.00 10.00 C ATOM 214 CG LYS A 14 -0.510 -0.855 -4.227 1.00 10.00 C ATOM 215 CD LYS A 14 0.687 -0.925 -5.178 1.00 10.00 C ATOM 216 CE LYS A 14 0.550 -2.151 -6.088 1.00 10.00 C ATOM 217 NZ LYS A 14 1.656 -2.024 -7.081 1.00 10.00 N ATOM 0 H LYS A 14 -1.684 -0.545 -1.400 1.00 10.00 H new ATOM 0 HA LYS A 14 1.118 -1.066 -2.202 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -1.239 0.732 -2.950 1.00 10.00 H new ATOM 0 HB3 LYS A 14 0.344 1.043 -3.636 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -0.637 -1.808 -3.714 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -1.425 -0.672 -4.790 1.00 10.00 H new ATOM 0 HD2 LYS A 14 0.740 -0.017 -5.779 1.00 10.00 H new ATOM 0 HD3 LYS A 14 1.614 -0.984 -4.608 1.00 10.00 H new ATOM 0 HE2 LYS A 14 0.636 -3.076 -5.518 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -0.422 -2.169 -6.581 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 1.626 -2.829 -7.739 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 1.544 -1.138 -7.614 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 2.570 -2.016 -6.584 1.00 10.00 H new ATOM 231 N GLN A 15 0.485 1.295 -0.123 1.00 10.00 N ATOM 232 CA GLN A 15 1.156 2.350 0.699 1.00 10.00 C ATOM 233 C GLN A 15 2.378 1.756 1.408 1.00 10.00 C ATOM 234 O GLN A 15 3.421 2.375 1.489 1.00 10.00 O ATOM 235 CB GLN A 15 0.107 2.795 1.722 1.00 10.00 C ATOM 236 CG GLN A 15 -0.739 3.927 1.131 1.00 10.00 C ATOM 237 CD GLN A 15 0.042 5.241 1.197 1.00 10.00 C ATOM 238 OE1 GLN A 15 0.857 5.520 0.341 1.00 10.00 O ATOM 239 NE2 GLN A 15 -0.173 6.067 2.184 1.00 10.00 N ATOM 0 H GLN A 15 -0.450 1.033 0.189 1.00 10.00 H new ATOM 0 HA GLN A 15 1.506 3.186 0.093 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.531 1.954 1.993 1.00 10.00 H new ATOM 0 HB3 GLN A 15 0.596 3.132 2.636 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -0.999 3.699 0.097 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -1.675 4.021 1.682 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -0.857 5.834 2.904 1.00 10.00 H new ATOM 0 HE22 GLN A 15 0.343 6.945 2.236 1.00 10.00 H new ATOM 248 N ILE A 16 2.254 0.555 1.914 1.00 10.00 N ATOM 249 CA ILE A 16 3.407 -0.096 2.610 1.00 10.00 C ATOM 250 C ILE A 16 4.358 -0.728 1.581 1.00 10.00 C ATOM 251 O ILE A 16 5.544 -0.859 1.819 1.00 10.00 O ATOM 252 CB ILE A 16 2.777 -1.169 3.513 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.909 -0.499 4.590 1.00 10.00 C ATOM 254 CG2 ILE A 16 3.877 -1.993 4.192 1.00 10.00 C ATOM 255 CD1 ILE A 16 2.733 0.535 5.367 1.00 10.00 C ATOM 0 H ILE A 16 1.402 -0.005 1.875 1.00 10.00 H new ATOM 0 HA ILE A 16 3.999 0.614 3.187 1.00 10.00 H new ATOM 0 HB ILE A 16 2.158 -1.825 2.901 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.050 -0.015 4.126 1.00 10.00 H new ATOM 0 HG13 ILE A 16 1.519 -1.253 5.274 1.00 10.00 H new ATOM 0 HG21 ILE A 16 3.422 -2.751 4.830 1.00 10.00 H new ATOM 0 HG22 ILE A 16 4.490 -2.478 3.432 1.00 10.00 H new ATOM 0 HG23 ILE A 16 4.502 -1.337 4.797 1.00 10.00 H new ATOM 0 HD11 ILE A 16 2.107 1.003 6.127 1.00 10.00 H new ATOM 0 HD12 ILE A 16 3.578 0.041 5.847 1.00 10.00 H new ATOM 0 HD13 ILE A 16 3.101 1.298 4.680 1.00 10.00 H new ATOM 267 N ASN A 17 3.845 -1.116 0.440 1.00 10.00 N ATOM 268 CA ASN A 17 4.713 -1.737 -0.609 1.00 10.00 C ATOM 269 C ASN A 17 5.496 -0.660 -1.376 1.00 10.00 C ATOM 270 O ASN A 17 6.587 -0.906 -1.855 1.00 10.00 O ATOM 271 CB ASN A 17 3.750 -2.469 -1.548 1.00 10.00 C ATOM 272 CG ASN A 17 4.500 -3.590 -2.272 1.00 10.00 C ATOM 273 OD1 ASN A 17 5.244 -3.337 -3.197 1.00 10.00 O ATOM 274 ND2 ASN A 17 4.337 -4.827 -1.885 1.00 10.00 N ATOM 0 H ASN A 17 2.860 -1.029 0.189 1.00 10.00 H new ATOM 0 HA ASN A 17 5.452 -2.411 -0.175 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.915 -2.882 -0.981 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.330 -1.771 -2.272 1.00 10.00 H new ATOM 0 HD21 ASN A 17 4.835 -5.580 -2.360 1.00 10.00 H new ATOM 0 HD22 ASN A 17 3.712 -5.040 -1.108 1.00 10.00 H new ATOM 281 N ARG A 18 4.952 0.526 -1.498 1.00 10.00 N ATOM 282 CA ARG A 18 5.670 1.611 -2.231 1.00 10.00 C ATOM 283 C ARG A 18 6.108 2.706 -1.250 1.00 10.00 C ATOM 284 O ARG A 18 7.262 3.086 -1.213 1.00 10.00 O ATOM 285 CB ARG A 18 4.656 2.154 -3.241 1.00 10.00 C ATOM 286 CG ARG A 18 5.396 2.748 -4.443 1.00 10.00 C ATOM 287 CD ARG A 18 5.765 1.628 -5.422 1.00 10.00 C ATOM 288 NE ARG A 18 6.418 2.320 -6.571 1.00 10.00 N ATOM 289 CZ ARG A 18 6.117 1.978 -7.796 1.00 10.00 C ATOM 290 NH1 ARG A 18 4.987 2.372 -8.324 1.00 10.00 N ATOM 291 NH2 ARG A 18 6.950 1.249 -8.493 1.00 10.00 N ATOM 0 H ARG A 18 4.041 0.788 -1.121 1.00 10.00 H new ATOM 0 HA ARG A 18 6.572 1.251 -2.726 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.991 1.355 -3.569 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.033 2.915 -2.772 1.00 10.00 H new ATOM 0 HG2 ARG A 18 4.769 3.488 -4.940 1.00 10.00 H new ATOM 0 HG3 ARG A 18 6.296 3.265 -4.110 1.00 10.00 H new ATOM 0 HD2 ARG A 18 6.439 0.907 -4.961 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.881 1.077 -5.743 1.00 10.00 H new ATOM 0 HE ARG A 18 7.099 3.060 -6.401 1.00 10.00 H new ATOM 0 HH11 ARG A 18 4.342 2.945 -7.780 1.00 10.00 H new ATOM 0 HH12 ARG A 18 4.751 2.106 -9.280 1.00 10.00 H new ATOM 0 HH21 ARG A 18 7.833 0.948 -8.080 1.00 10.00 H new ATOM 0 HH22 ARG A 18 6.717 0.981 -9.449 1.00 10.00 H new ATOM 305 N GLY A 19 5.197 3.209 -0.454 1.00 10.00 N ATOM 306 CA GLY A 19 5.556 4.274 0.531 1.00 10.00 C ATOM 307 C GLY A 19 6.534 3.710 1.567 1.00 10.00 C ATOM 308 O GLY A 19 7.598 4.256 1.785 1.00 10.00 O ATOM 0 H GLY A 19 4.217 2.926 -0.445 1.00 10.00 H new ATOM 0 HA2 GLY A 19 6.006 5.123 0.016 1.00 10.00 H new ATOM 0 HA3 GLY A 19 4.658 4.642 1.027 1.00 10.00 H new ATOM 312 N LEU A 20 6.185 2.616 2.202 1.00 10.00 N ATOM 313 CA LEU A 20 7.100 2.012 3.220 1.00 10.00 C ATOM 314 C LEU A 20 8.030 0.988 2.552 1.00 10.00 C ATOM 315 O LEU A 20 8.172 -0.131 3.008 1.00 10.00 O ATOM 316 CB LEU A 20 6.175 1.331 4.237 1.00 10.00 C ATOM 317 CG LEU A 20 6.879 1.244 5.595 1.00 10.00 C ATOM 318 CD1 LEU A 20 6.245 2.243 6.566 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.733 -0.173 6.157 1.00 10.00 C ATOM 0 H LEU A 20 5.307 2.117 2.059 1.00 10.00 H new ATOM 0 HA LEU A 20 7.740 2.755 3.696 1.00 10.00 H new ATOM 0 HB2 LEU A 20 5.246 1.894 4.333 1.00 10.00 H new ATOM 0 HB3 LEU A 20 5.908 0.333 3.890 1.00 10.00 H new ATOM 0 HG LEU A 20 7.936 1.479 5.470 1.00 10.00 H new ATOM 0 HD11 LEU A 20 6.747 2.180 7.532 1.00 10.00 H new ATOM 0 HD12 LEU A 20 6.348 3.253 6.168 1.00 10.00 H new ATOM 0 HD13 LEU A 20 5.188 2.009 6.690 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.234 -0.235 7.123 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.676 -0.408 6.281 1.00 10.00 H new ATOM 0 HD23 LEU A 20 7.185 -0.886 5.468 1.00 10.00 H new ATOM 331 N LYS A 21 8.670 1.373 1.475 1.00 10.00 N ATOM 332 CA LYS A 21 9.601 0.443 0.762 1.00 10.00 C ATOM 333 C LYS A 21 10.471 1.235 -0.221 1.00 10.00 C ATOM 334 O LYS A 21 11.685 1.180 -0.167 1.00 10.00 O ATOM 335 CB LYS A 21 8.698 -0.543 0.013 1.00 10.00 C ATOM 336 CG LYS A 21 9.040 -1.978 0.429 1.00 10.00 C ATOM 337 CD LYS A 21 10.333 -2.422 -0.263 1.00 10.00 C ATOM 338 CE LYS A 21 10.104 -3.757 -0.985 1.00 10.00 C ATOM 339 NZ LYS A 21 10.381 -3.477 -2.424 1.00 10.00 N ATOM 0 H LYS A 21 8.587 2.299 1.056 1.00 10.00 H new ATOM 0 HA LYS A 21 10.274 -0.074 1.445 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.652 -0.331 0.232 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.829 -0.425 -1.063 1.00 10.00 H new ATOM 0 HG2 LYS A 21 9.157 -2.035 1.511 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.224 -2.649 0.161 1.00 10.00 H new ATOM 0 HD2 LYS A 21 10.654 -1.663 -0.976 1.00 10.00 H new ATOM 0 HD3 LYS A 21 11.132 -2.527 0.471 1.00 10.00 H new ATOM 0 HE2 LYS A 21 10.767 -4.532 -0.600 1.00 10.00 H new ATOM 0 HE3 LYS A 21 9.083 -4.112 -0.842 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 10.244 -4.346 -2.979 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 9.730 -2.741 -2.766 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 11.362 -3.148 -2.531 1.00 10.00 H new ATOM 353 N LYS A 22 9.858 1.984 -1.109 1.00 10.00 N ATOM 354 CA LYS A 22 10.652 2.796 -2.084 1.00 10.00 C ATOM 355 C LYS A 22 11.254 4.007 -1.365 1.00 10.00 C ATOM 356 O LYS A 22 12.420 4.317 -1.529 1.00 10.00 O ATOM 357 CB LYS A 22 9.658 3.251 -3.158 1.00 10.00 C ATOM 358 CG LYS A 22 9.472 2.139 -4.197 1.00 10.00 C ATOM 359 CD LYS A 22 9.795 2.682 -5.591 1.00 10.00 C ATOM 360 CE LYS A 22 11.285 2.474 -5.892 1.00 10.00 C ATOM 361 NZ LYS A 22 11.611 3.459 -6.965 1.00 10.00 N ATOM 0 H LYS A 22 8.845 2.067 -1.199 1.00 10.00 H new ATOM 0 HA LYS A 22 11.472 2.227 -2.522 1.00 10.00 H new ATOM 0 HB2 LYS A 22 8.700 3.497 -2.699 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.021 4.157 -3.643 1.00 10.00 H new ATOM 0 HG2 LYS A 22 10.123 1.296 -3.964 1.00 10.00 H new ATOM 0 HG3 LYS A 22 8.448 1.768 -4.168 1.00 10.00 H new ATOM 0 HD2 LYS A 22 9.188 2.174 -6.340 1.00 10.00 H new ATOM 0 HD3 LYS A 22 9.547 3.742 -5.646 1.00 10.00 H new ATOM 0 HE2 LYS A 22 11.893 2.644 -5.004 1.00 10.00 H new ATOM 0 HE3 LYS A 22 11.481 1.454 -6.222 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 12.615 3.373 -7.221 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 11.023 3.269 -7.801 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 11.422 4.422 -6.621 1.00 10.00 H new ATOM 375 N ILE A 23 10.469 4.682 -0.558 1.00 10.00 N ATOM 376 CA ILE A 23 10.994 5.865 0.192 1.00 10.00 C ATOM 377 C ILE A 23 12.059 5.402 1.195 1.00 10.00 C ATOM 378 O ILE A 23 13.064 6.060 1.394 1.00 10.00 O ATOM 379 CB ILE A 23 9.782 6.460 0.926 1.00 10.00 C ATOM 380 CG1 ILE A 23 8.721 6.912 -0.090 1.00 10.00 C ATOM 381 CG2 ILE A 23 10.225 7.663 1.766 1.00 10.00 C ATOM 382 CD1 ILE A 23 9.339 7.883 -1.103 1.00 10.00 C ATOM 0 H ILE A 23 9.487 4.464 -0.387 1.00 10.00 H new ATOM 0 HA ILE A 23 11.459 6.600 -0.465 1.00 10.00 H new ATOM 0 HB ILE A 23 9.355 5.697 1.577 1.00 10.00 H new ATOM 0 HG12 ILE A 23 8.311 6.045 -0.609 1.00 10.00 H new ATOM 0 HG13 ILE A 23 7.892 7.394 0.429 1.00 10.00 H new ATOM 0 HG21 ILE A 23 9.363 8.082 2.285 1.00 10.00 H new ATOM 0 HG22 ILE A 23 10.968 7.343 2.497 1.00 10.00 H new ATOM 0 HG23 ILE A 23 10.660 8.421 1.115 1.00 10.00 H new ATOM 0 HD11 ILE A 23 8.578 8.196 -1.818 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.727 8.757 -0.579 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.152 7.387 -1.633 1.00 10.00 H new ATOM 394 N VAL A 24 11.848 4.264 1.814 1.00 10.00 N ATOM 395 CA VAL A 24 12.845 3.735 2.797 1.00 10.00 C ATOM 396 C VAL A 24 14.163 3.407 2.078 1.00 10.00 C ATOM 397 O VAL A 24 15.235 3.618 2.610 1.00 10.00 O ATOM 398 CB VAL A 24 12.205 2.464 3.374 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.174 1.790 4.351 1.00 10.00 C ATOM 400 CG2 VAL A 24 10.916 2.829 4.117 1.00 10.00 C ATOM 0 H VAL A 24 11.025 3.677 1.679 1.00 10.00 H new ATOM 0 HA VAL A 24 13.081 4.455 3.581 1.00 10.00 H new ATOM 0 HB VAL A 24 11.978 1.779 2.557 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.714 0.889 4.757 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.092 1.524 3.827 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.406 2.477 5.165 1.00 10.00 H new ATOM 0 HG21 VAL A 24 10.463 1.926 4.526 1.00 10.00 H new ATOM 0 HG22 VAL A 24 11.147 3.518 4.929 1.00 10.00 H new ATOM 0 HG23 VAL A 24 10.219 3.303 3.426 1.00 10.00 H new ATOM 410 N LEU A 25 14.085 2.902 0.868 1.00 10.00 N ATOM 411 CA LEU A 25 15.330 2.570 0.106 1.00 10.00 C ATOM 412 C LEU A 25 16.106 3.853 -0.236 1.00 10.00 C ATOM 413 O LEU A 25 17.322 3.854 -0.282 1.00 10.00 O ATOM 414 CB LEU A 25 14.845 1.876 -1.171 1.00 10.00 C ATOM 415 CG LEU A 25 16.032 1.227 -1.889 1.00 10.00 C ATOM 416 CD1 LEU A 25 16.345 -0.126 -1.246 1.00 10.00 C ATOM 417 CD2 LEU A 25 15.682 1.019 -3.365 1.00 10.00 C ATOM 0 H LEU A 25 13.213 2.706 0.377 1.00 10.00 H new ATOM 0 HA LEU A 25 16.006 1.937 0.680 1.00 10.00 H new ATOM 0 HB2 LEU A 25 14.099 1.120 -0.925 1.00 10.00 H new ATOM 0 HB3 LEU A 25 14.361 2.599 -1.828 1.00 10.00 H new ATOM 0 HG LEU A 25 16.903 1.877 -1.807 1.00 10.00 H new ATOM 0 HD11 LEU A 25 17.190 -0.586 -1.759 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.594 0.020 -0.195 1.00 10.00 H new ATOM 0 HD13 LEU A 25 15.474 -0.777 -1.326 1.00 10.00 H new ATOM 0 HD21 LEU A 25 16.526 0.557 -3.877 1.00 10.00 H new ATOM 0 HD22 LEU A 25 14.810 0.370 -3.444 1.00 10.00 H new ATOM 0 HD23 LEU A 25 15.461 1.982 -3.826 1.00 10.00 H new ATOM 429 N GLY A 26 15.411 4.941 -0.474 1.00 10.00 N ATOM 430 CA GLY A 26 16.102 6.222 -0.808 1.00 10.00 C ATOM 431 C GLY A 26 16.702 6.830 0.464 1.00 10.00 C ATOM 432 O GLY A 26 17.900 7.015 0.562 1.00 10.00 O ATOM 0 H GLY A 26 14.393 4.994 -0.451 1.00 10.00 H new ATOM 0 HA2 GLY A 26 16.887 6.042 -1.543 1.00 10.00 H new ATOM 0 HA3 GLY A 26 15.397 6.920 -1.259 1.00 10.00 H new ATOM 436 N TRP A 27 15.874 7.140 1.438 1.00 10.00 N ATOM 437 CA TRP A 27 16.377 7.739 2.721 1.00 10.00 C ATOM 438 C TRP A 27 17.194 9.016 2.448 1.00 10.00 C ATOM 439 O TRP A 27 18.186 9.284 3.103 1.00 10.00 O ATOM 440 CB TRP A 27 17.253 6.651 3.352 1.00 10.00 C ATOM 441 CG TRP A 27 17.071 6.656 4.837 1.00 10.00 C ATOM 442 CD1 TRP A 27 17.930 7.211 5.723 1.00 10.00 C ATOM 443 CD2 TRP A 27 15.982 6.090 5.623 1.00 10.00 C ATOM 444 NE1 TRP A 27 17.436 7.021 7.003 1.00 10.00 N ATOM 445 CE2 TRP A 27 16.238 6.336 6.992 1.00 10.00 C ATOM 446 CE3 TRP A 27 14.809 5.395 5.282 1.00 10.00 C ATOM 447 CZ2 TRP A 27 15.361 5.906 7.988 1.00 10.00 C ATOM 448 CZ3 TRP A 27 13.922 4.962 6.281 1.00 10.00 C ATOM 449 CH2 TRP A 27 14.199 5.216 7.632 1.00 10.00 C ATOM 0 H TRP A 27 14.864 7.003 1.399 1.00 10.00 H new ATOM 0 HA TRP A 27 15.561 8.036 3.380 1.00 10.00 H new ATOM 0 HB2 TRP A 27 16.986 5.675 2.946 1.00 10.00 H new ATOM 0 HB3 TRP A 27 18.300 6.824 3.104 1.00 10.00 H new ATOM 0 HD1 TRP A 27 18.850 7.719 5.473 1.00 10.00 H new ATOM 0 HE1 TRP A 27 17.901 7.347 7.850 1.00 10.00 H new ATOM 0 HE3 TRP A 27 14.588 5.192 4.244 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 15.579 6.105 9.027 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 13.022 4.431 6.007 1.00 10.00 H new ATOM 0 HH2 TRP A 27 13.515 4.879 8.397 1.00 10.00 H new ATOM 460 N ALA A 28 16.779 9.804 1.485 1.00 10.00 N ATOM 461 CA ALA A 28 17.520 11.063 1.163 1.00 10.00 C ATOM 462 C ALA A 28 16.544 12.165 0.728 1.00 10.00 C ATOM 463 O ALA A 28 15.644 11.866 -0.042 1.00 10.00 O ATOM 464 CB ALA A 28 18.455 10.687 0.011 1.00 10.00 C ATOM 465 OXT ALA A 28 16.714 13.288 1.174 1.00 10.00 O ATOM 0 H ALA A 28 15.957 9.628 0.907 1.00 10.00 H new ATOM 0 HA ALA A 28 18.066 11.450 2.024 1.00 10.00 H new ATOM 0 HB1 ALA A 28 19.037 11.560 -0.285 1.00 10.00 H new ATOM 0 HB2 ALA A 28 19.130 9.894 0.334 1.00 10.00 H new ATOM 0 HB3 ALA A 28 17.866 10.339 -0.837 1.00 10.00 H new TER 471 ALA A 28