USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 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= 0.497 F(o=-0.2,f=1.1) USER MOD Set 1.2: A 17 ASN :FLIP amide:sc= 0.572 F(o=0.01,f=1.1) USER MOD Single : A 1 SER N :NH3+ 138:sc= 0.171 (180deg=0.0145) USER MOD Single : A 1 SER OG : rot 180:sc= 0.107 USER MOD Single : A 3 ASN : amide:sc= -0.286 K(o=-0.29,f=-1.1) 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+ 133:sc= 0.0476 (180deg=-0.669) USER MOD Single : A 15 GLN : 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 -21.062 5.159 9.253 1.00 10.00 N ATOM 2 CA SER A 1 -20.142 5.723 8.218 1.00 10.00 C ATOM 3 C SER A 1 -20.662 5.405 6.811 1.00 10.00 C ATOM 4 O SER A 1 -21.272 4.375 6.585 1.00 10.00 O ATOM 5 CB SER A 1 -18.794 5.037 8.459 1.00 10.00 C ATOM 6 OG SER A 1 -18.430 5.180 9.827 1.00 10.00 O ATOM 0 H1 SER A 1 -20.503 4.732 10.019 1.00 10.00 H new ATOM 0 H2 SER A 1 -21.656 5.919 9.641 1.00 10.00 H new ATOM 0 H3 SER A 1 -21.668 4.433 8.820 1.00 10.00 H new ATOM 0 HA SER A 1 -20.064 6.808 8.289 1.00 10.00 H new ATOM 0 HB2 SER A 1 -18.859 3.981 8.197 1.00 10.00 H new ATOM 0 HB3 SER A 1 -18.029 5.478 7.820 1.00 10.00 H new ATOM 0 HG SER A 1 -17.568 4.740 9.984 1.00 10.00 H new ATOM 14 N GLY A 2 -20.424 6.280 5.864 1.00 10.00 N ATOM 15 CA GLY A 2 -20.899 6.034 4.469 1.00 10.00 C ATOM 16 C GLY A 2 -19.712 6.100 3.504 1.00 10.00 C ATOM 17 O GLY A 2 -19.476 7.108 2.867 1.00 10.00 O ATOM 0 H GLY A 2 -19.920 7.156 5.999 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -21.380 5.058 4.404 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -21.647 6.777 4.192 1.00 10.00 H new ATOM 21 N ASN A 3 -18.965 5.028 3.394 1.00 10.00 N ATOM 22 CA ASN A 3 -17.787 5.016 2.471 1.00 10.00 C ATOM 23 C ASN A 3 -17.562 3.605 1.912 1.00 10.00 C ATOM 24 O ASN A 3 -18.283 2.678 2.234 1.00 10.00 O ATOM 25 CB ASN A 3 -16.595 5.447 3.334 1.00 10.00 C ATOM 26 CG ASN A 3 -16.179 6.874 2.963 1.00 10.00 C ATOM 27 OD1 ASN A 3 -15.476 7.081 1.993 1.00 10.00 O ATOM 28 ND2 ASN A 3 -16.585 7.873 3.698 1.00 10.00 N ATOM 0 H ASN A 3 -19.121 4.159 3.905 1.00 10.00 H new ATOM 0 HA ASN A 3 -17.930 5.677 1.616 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -16.861 5.398 4.390 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -15.759 4.764 3.184 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -16.312 8.826 3.458 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -17.175 7.701 4.512 1.00 10.00 H new ATOM 35 N TYR A 4 -16.564 3.440 1.077 1.00 10.00 N ATOM 36 CA TYR A 4 -16.277 2.093 0.492 1.00 10.00 C ATOM 37 C TYR A 4 -14.864 2.066 -0.106 1.00 10.00 C ATOM 38 O TYR A 4 -14.058 1.220 0.232 1.00 10.00 O ATOM 39 CB TYR A 4 -17.331 1.897 -0.605 1.00 10.00 C ATOM 40 CG TYR A 4 -17.309 0.463 -1.077 1.00 10.00 C ATOM 41 CD1 TYR A 4 -17.920 -0.537 -0.312 1.00 10.00 C ATOM 42 CD2 TYR A 4 -16.675 0.132 -2.282 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.897 -1.867 -0.748 1.00 10.00 C ATOM 44 CE2 TYR A 4 -16.654 -1.197 -2.719 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.263 -2.197 -1.953 1.00 10.00 C ATOM 46 OH TYR A 4 -17.241 -3.507 -2.383 1.00 10.00 O ATOM 0 H TYR A 4 -15.934 4.183 0.775 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.321 1.302 1.240 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.320 2.150 -0.223 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.131 2.569 -1.440 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -18.410 -0.282 0.616 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.203 0.903 -2.873 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -18.368 -2.638 -0.156 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -16.167 -1.451 -3.649 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.763 -3.563 -3.237 1.00 10.00 H new ATOM 56 N VAL A 5 -14.558 2.988 -0.991 1.00 10.00 N ATOM 57 CA VAL A 5 -13.192 3.015 -1.610 1.00 10.00 C ATOM 58 C VAL A 5 -12.131 3.285 -0.534 1.00 10.00 C ATOM 59 O VAL A 5 -11.086 2.667 -0.529 1.00 10.00 O ATOM 60 CB VAL A 5 -13.213 4.137 -2.664 1.00 10.00 C ATOM 61 CG1 VAL A 5 -14.296 3.847 -3.708 1.00 10.00 C ATOM 62 CG2 VAL A 5 -13.498 5.491 -2.003 1.00 10.00 C ATOM 0 H VAL A 5 -15.192 3.720 -1.310 1.00 10.00 H new ATOM 0 HA VAL A 5 -12.941 2.060 -2.072 1.00 10.00 H new ATOM 0 HB VAL A 5 -12.236 4.176 -3.146 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -14.307 4.644 -4.452 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.084 2.896 -4.198 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -15.268 3.794 -3.218 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -13.509 6.272 -2.763 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.467 5.456 -1.505 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -12.721 5.709 -1.270 1.00 10.00 H new ATOM 72 N LEU A 6 -12.398 4.185 0.388 1.00 10.00 N ATOM 73 CA LEU A 6 -11.405 4.468 1.473 1.00 10.00 C ATOM 74 C LEU A 6 -11.109 3.174 2.236 1.00 10.00 C ATOM 75 O LEU A 6 -9.975 2.883 2.568 1.00 10.00 O ATOM 76 CB LEU A 6 -12.078 5.497 2.390 1.00 10.00 C ATOM 77 CG LEU A 6 -11.390 6.856 2.234 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.365 7.970 2.622 1.00 10.00 C ATOM 79 CD2 LEU A 6 -10.162 6.915 3.147 1.00 10.00 C ATOM 0 H LEU A 6 -13.257 4.732 0.434 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.459 4.846 1.086 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.136 5.583 2.141 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.021 5.167 3.427 1.00 10.00 H new ATOM 0 HG LEU A 6 -11.080 6.988 1.197 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.875 8.937 2.511 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -13.240 7.930 1.973 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.675 7.837 3.658 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -9.672 7.882 3.036 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.472 6.782 4.183 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -9.466 6.122 2.872 1.00 10.00 H new ATOM 91 N ASP A 7 -12.124 2.386 2.485 1.00 10.00 N ATOM 92 CA ASP A 7 -11.919 1.089 3.193 1.00 10.00 C ATOM 93 C ASP A 7 -11.131 0.137 2.287 1.00 10.00 C ATOM 94 O ASP A 7 -10.320 -0.638 2.747 1.00 10.00 O ATOM 95 CB ASP A 7 -13.329 0.548 3.452 1.00 10.00 C ATOM 96 CG ASP A 7 -13.674 0.702 4.934 1.00 10.00 C ATOM 97 OD1 ASP A 7 -13.923 1.823 5.349 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.682 -0.300 5.627 1.00 10.00 O ATOM 0 H ASP A 7 -13.090 2.588 2.227 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.357 1.198 4.121 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -14.054 1.087 2.842 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.386 -0.501 3.162 1.00 10.00 H new ATOM 103 N LEU A 8 -11.364 0.206 0.995 1.00 10.00 N ATOM 104 CA LEU A 8 -10.632 -0.677 0.035 1.00 10.00 C ATOM 105 C LEU A 8 -9.189 -0.193 -0.152 1.00 10.00 C ATOM 106 O LEU A 8 -8.299 -0.984 -0.411 1.00 10.00 O ATOM 107 CB LEU A 8 -11.410 -0.573 -1.279 1.00 10.00 C ATOM 108 CG LEU A 8 -11.966 -1.949 -1.643 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.463 -1.997 -1.329 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.750 -2.210 -3.137 1.00 10.00 C ATOM 0 H LEU A 8 -12.035 0.842 0.564 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.572 -1.705 0.392 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.223 0.146 -1.178 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.759 -0.209 -2.073 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.449 -2.712 -1.062 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.858 -2.979 -1.589 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.618 -1.814 -0.266 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -13.981 -1.233 -1.908 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.147 -3.192 -3.396 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.265 -1.445 -3.718 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.684 -2.179 -3.361 1.00 10.00 H new ATOM 122 N ILE A 9 -8.947 1.095 -0.012 1.00 10.00 N ATOM 123 CA ILE A 9 -7.551 1.627 -0.165 1.00 10.00 C ATOM 124 C ILE A 9 -6.587 0.811 0.711 1.00 10.00 C ATOM 125 O ILE A 9 -5.421 0.667 0.397 1.00 10.00 O ATOM 126 CB ILE A 9 -7.611 3.091 0.301 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.258 3.950 -0.792 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.196 3.613 0.576 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.566 5.344 -0.239 1.00 10.00 C ATOM 0 H ILE A 9 -9.655 1.797 0.201 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.191 1.556 -1.192 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.201 3.147 1.216 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -7.590 4.028 -1.650 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.175 3.477 -1.144 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.249 4.651 0.906 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.730 3.008 1.354 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.602 3.552 -0.336 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.026 5.951 -1.019 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -9.251 5.258 0.605 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.641 5.817 0.091 1.00 10.00 H new ATOM 141 N TYR A 10 -7.084 0.263 1.796 1.00 10.00 N ATOM 142 CA TYR A 10 -6.223 -0.569 2.694 1.00 10.00 C ATOM 143 C TYR A 10 -5.561 -1.694 1.877 1.00 10.00 C ATOM 144 O TYR A 10 -4.390 -1.979 2.037 1.00 10.00 O ATOM 145 CB TYR A 10 -7.191 -1.115 3.772 1.00 10.00 C ATOM 146 CG TYR A 10 -7.448 -2.602 3.594 1.00 10.00 C ATOM 147 CD1 TYR A 10 -6.602 -3.536 4.204 1.00 10.00 C ATOM 148 CD2 TYR A 10 -8.538 -3.044 2.830 1.00 10.00 C ATOM 149 CE1 TYR A 10 -6.843 -4.907 4.051 1.00 10.00 C ATOM 150 CE2 TYR A 10 -8.777 -4.414 2.675 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.930 -5.346 3.287 1.00 10.00 C ATOM 152 OH TYR A 10 -8.168 -6.698 3.137 1.00 10.00 O ATOM 0 H TYR A 10 -8.054 0.358 2.098 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.407 -0.011 3.154 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.773 -0.934 4.762 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -8.136 -0.574 3.721 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -5.762 -3.199 4.793 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -9.194 -2.326 2.361 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -6.190 -5.626 4.523 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -9.615 -4.752 2.083 1.00 10.00 H new ATOM 0 HH TYR A 10 -8.962 -6.830 2.578 1.00 10.00 H new ATOM 162 N SER A 11 -6.304 -2.310 0.986 1.00 10.00 N ATOM 163 CA SER A 11 -5.730 -3.397 0.135 1.00 10.00 C ATOM 164 C SER A 11 -4.809 -2.777 -0.922 1.00 10.00 C ATOM 165 O SER A 11 -3.738 -3.284 -1.200 1.00 10.00 O ATOM 166 CB SER A 11 -6.941 -4.075 -0.517 1.00 10.00 C ATOM 167 OG SER A 11 -6.543 -5.322 -1.078 1.00 10.00 O ATOM 0 H SER A 11 -7.288 -2.104 0.813 1.00 10.00 H new ATOM 0 HA SER A 11 -5.135 -4.113 0.702 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.726 -4.231 0.223 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.357 -3.432 -1.292 1.00 10.00 H new ATOM 0 HG SER A 11 -7.317 -5.756 -1.493 1.00 10.00 H new ATOM 173 N LEU A 12 -5.210 -1.662 -1.493 1.00 10.00 N ATOM 174 CA LEU A 12 -4.353 -0.980 -2.511 1.00 10.00 C ATOM 175 C LEU A 12 -3.015 -0.593 -1.871 1.00 10.00 C ATOM 176 O LEU A 12 -1.969 -0.684 -2.487 1.00 10.00 O ATOM 177 CB LEU A 12 -5.134 0.275 -2.925 1.00 10.00 C ATOM 178 CG LEU A 12 -5.029 0.491 -4.441 1.00 10.00 C ATOM 179 CD1 LEU A 12 -3.558 0.560 -4.861 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.718 -0.665 -5.175 1.00 10.00 C ATOM 0 H LEU A 12 -6.096 -1.197 -1.295 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.136 -1.616 -3.369 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.180 0.172 -2.637 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -4.743 1.146 -2.399 1.00 10.00 H new ATOM 0 HG LEU A 12 -5.518 1.430 -4.700 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -3.494 0.713 -5.938 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.071 1.389 -4.347 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.060 -0.373 -4.597 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.642 -0.509 -6.251 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.234 -1.605 -4.909 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -6.769 -0.704 -4.887 1.00 10.00 H new ATOM 192 N HIS A 13 -3.052 -0.175 -0.629 1.00 10.00 N ATOM 193 CA HIS A 13 -1.797 0.209 0.083 1.00 10.00 C ATOM 194 C HIS A 13 -0.867 -1.006 0.204 1.00 10.00 C ATOM 195 O HIS A 13 0.336 -0.869 0.148 1.00 10.00 O ATOM 196 CB HIS A 13 -2.243 0.692 1.468 1.00 10.00 C ATOM 197 CG HIS A 13 -1.174 1.573 2.060 1.00 10.00 C ATOM 198 ND1 HIS A 13 0.176 1.390 2.234 1.00 10.00 N flip ATOM 199 CD2 HIS A 13 -1.451 2.836 2.560 1.00 10.00 C flip ATOM 200 CE1 HIS A 13 0.730 2.517 2.831 1.00 10.00 C flip ATOM 201 NE2 HIS A 13 -0.292 3.358 3.006 1.00 10.00 N flip ATOM 0 H HIS A 13 -3.904 -0.083 -0.076 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.243 0.982 -0.450 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.180 1.243 1.389 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.429 -0.161 2.120 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.419 3.314 2.587 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.765 2.678 3.096 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.206 4.283 3.426 1.00 10.00 H new ATOM 209 N LYS A 14 -1.415 -2.193 0.344 1.00 10.00 N ATOM 210 CA LYS A 14 -0.547 -3.413 0.438 1.00 10.00 C ATOM 211 C LYS A 14 0.300 -3.527 -0.831 1.00 10.00 C ATOM 212 O LYS A 14 1.442 -3.943 -0.793 1.00 10.00 O ATOM 213 CB LYS A 14 -1.503 -4.610 0.555 1.00 10.00 C ATOM 214 CG LYS A 14 -2.460 -4.425 1.741 1.00 10.00 C ATOM 215 CD LYS A 14 -1.690 -3.926 2.971 1.00 10.00 C ATOM 216 CE LYS A 14 -2.671 -3.618 4.109 1.00 10.00 C ATOM 217 NZ LYS A 14 -3.272 -4.932 4.483 1.00 10.00 N ATOM 0 H LYS A 14 -2.418 -2.369 0.397 1.00 10.00 H new ATOM 0 HA LYS A 14 0.130 -3.371 1.291 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.075 -4.717 -0.367 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -0.930 -5.528 0.683 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.242 -3.712 1.479 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.953 -5.370 1.970 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.972 -4.680 3.292 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -1.121 -3.032 2.717 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -2.158 -3.165 4.958 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -3.437 -2.913 3.787 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -3.258 -5.038 5.517 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -4.254 -4.973 4.144 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -2.723 -5.701 4.048 1.00 10.00 H new ATOM 231 N GLN A 15 -0.254 -3.126 -1.948 1.00 10.00 N ATOM 232 CA GLN A 15 0.510 -3.167 -3.231 1.00 10.00 C ATOM 233 C GLN A 15 1.566 -2.060 -3.209 1.00 10.00 C ATOM 234 O GLN A 15 2.699 -2.257 -3.603 1.00 10.00 O ATOM 235 CB GLN A 15 -0.530 -2.911 -4.327 1.00 10.00 C ATOM 236 CG GLN A 15 0.075 -3.218 -5.700 1.00 10.00 C ATOM 237 CD GLN A 15 -0.857 -2.695 -6.797 1.00 10.00 C ATOM 238 OE1 GLN A 15 -0.719 -1.574 -7.244 1.00 10.00 O ATOM 239 NE2 GLN A 15 -1.808 -3.464 -7.252 1.00 10.00 N ATOM 0 H GLN A 15 -1.207 -2.771 -2.026 1.00 10.00 H new ATOM 0 HA GLN A 15 1.025 -4.113 -3.394 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.409 -3.534 -4.159 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.863 -1.874 -4.290 1.00 10.00 H new ATOM 0 HG2 GLN A 15 1.056 -2.752 -5.789 1.00 10.00 H new ATOM 0 HG3 GLN A 15 0.221 -4.292 -5.813 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -1.925 -4.406 -6.878 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.434 -3.123 -7.982 1.00 10.00 H new ATOM 248 N ILE A 16 1.196 -0.905 -2.718 1.00 10.00 N ATOM 249 CA ILE A 16 2.163 0.231 -2.623 1.00 10.00 C ATOM 250 C ILE A 16 3.238 -0.107 -1.584 1.00 10.00 C ATOM 251 O ILE A 16 4.397 0.220 -1.745 1.00 10.00 O ATOM 252 CB ILE A 16 1.321 1.437 -2.175 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.409 1.888 -3.325 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.237 2.596 -1.764 1.00 10.00 C ATOM 255 CD1 ILE A 16 1.252 2.265 -4.548 1.00 10.00 C ATOM 0 H ILE A 16 0.258 -0.698 -2.376 1.00 10.00 H new ATOM 0 HA ILE A 16 2.675 0.435 -3.563 1.00 10.00 H new ATOM 0 HB ILE A 16 0.711 1.144 -1.320 1.00 10.00 H new ATOM 0 HG12 ILE A 16 -0.285 1.088 -3.584 1.00 10.00 H new ATOM 0 HG13 ILE A 16 -0.191 2.742 -3.010 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.630 3.445 -1.449 1.00 10.00 H new ATOM 0 HG22 ILE A 16 2.876 2.280 -0.939 1.00 10.00 H new ATOM 0 HG23 ILE A 16 2.857 2.888 -2.612 1.00 10.00 H new ATOM 0 HD11 ILE A 16 0.596 2.583 -5.358 1.00 10.00 H new ATOM 0 HD12 ILE A 16 1.928 3.079 -4.287 1.00 10.00 H new ATOM 0 HD13 ILE A 16 1.833 1.401 -4.870 1.00 10.00 H new ATOM 267 N ASN A 17 2.847 -0.773 -0.528 1.00 10.00 N ATOM 268 CA ASN A 17 3.820 -1.165 0.539 1.00 10.00 C ATOM 269 C ASN A 17 4.835 -2.163 -0.024 1.00 10.00 C ATOM 270 O ASN A 17 6.014 -2.071 0.247 1.00 10.00 O ATOM 271 CB ASN A 17 2.972 -1.823 1.633 1.00 10.00 C ATOM 272 CG ASN A 17 3.238 -1.134 2.971 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.303 -1.451 3.656 1.00 10.00 O flip ATOM 274 ND2 ASN A 17 2.469 -0.299 3.399 1.00 10.00 N flip ATOM 0 H ASN A 17 1.885 -1.066 -0.357 1.00 10.00 H new ATOM 0 HA ASN A 17 4.382 -0.313 0.921 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.914 -1.752 1.380 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.212 -2.884 1.705 1.00 10.00 H new ATOM 0 HD21 ASN A 17 1.637 -0.051 2.864 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.655 0.155 4.293 1.00 10.00 H new ATOM 281 N ARG A 18 4.382 -3.111 -0.812 1.00 10.00 N ATOM 282 CA ARG A 18 5.319 -4.117 -1.405 1.00 10.00 C ATOM 283 C ARG A 18 6.396 -3.400 -2.236 1.00 10.00 C ATOM 284 O ARG A 18 7.572 -3.695 -2.123 1.00 10.00 O ATOM 285 CB ARG A 18 4.434 -5.010 -2.290 1.00 10.00 C ATOM 286 CG ARG A 18 5.294 -5.796 -3.288 1.00 10.00 C ATOM 287 CD ARG A 18 6.187 -6.791 -2.540 1.00 10.00 C ATOM 288 NE ARG A 18 7.556 -6.578 -3.096 1.00 10.00 N ATOM 289 CZ ARG A 18 7.886 -7.109 -4.243 1.00 10.00 C ATOM 290 NH1 ARG A 18 8.293 -8.351 -4.298 1.00 10.00 N ATOM 291 NH2 ARG A 18 7.805 -6.398 -5.339 1.00 10.00 N ATOM 0 H ARG A 18 3.402 -3.231 -1.070 1.00 10.00 H new ATOM 0 HA ARG A 18 5.845 -4.702 -0.650 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.866 -5.701 -1.667 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.711 -4.397 -2.828 1.00 10.00 H new ATOM 0 HG2 ARG A 18 4.654 -6.327 -3.993 1.00 10.00 H new ATOM 0 HG3 ARG A 18 5.909 -5.110 -3.871 1.00 10.00 H new ATOM 0 HD2 ARG A 18 6.165 -6.610 -1.465 1.00 10.00 H new ATOM 0 HD3 ARG A 18 5.853 -7.816 -2.697 1.00 10.00 H new ATOM 0 HE ARG A 18 8.234 -6.017 -2.580 1.00 10.00 H new ATOM 0 HH11 ARG A 18 8.353 -8.906 -3.445 1.00 10.00 H new ATOM 0 HH12 ARG A 18 8.550 -8.764 -5.194 1.00 10.00 H new ATOM 0 HH21 ARG A 18 7.485 -5.431 -5.297 1.00 10.00 H new ATOM 0 HH22 ARG A 18 8.062 -6.811 -6.235 1.00 10.00 H new ATOM 305 N GLY A 19 6.003 -2.454 -3.056 1.00 10.00 N ATOM 306 CA GLY A 19 7.000 -1.707 -3.882 1.00 10.00 C ATOM 307 C GLY A 19 7.780 -0.730 -2.991 1.00 10.00 C ATOM 308 O GLY A 19 8.919 -0.402 -3.263 1.00 10.00 O ATOM 0 H GLY A 19 5.033 -2.168 -3.188 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.686 -2.405 -4.361 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.492 -1.163 -4.678 1.00 10.00 H new ATOM 312 N LEU A 20 7.171 -0.261 -1.929 1.00 10.00 N ATOM 313 CA LEU A 20 7.867 0.697 -1.017 1.00 10.00 C ATOM 314 C LEU A 20 8.875 -0.042 -0.127 1.00 10.00 C ATOM 315 O LEU A 20 9.976 0.424 0.094 1.00 10.00 O ATOM 316 CB LEU A 20 6.743 1.322 -0.178 1.00 10.00 C ATOM 317 CG LEU A 20 7.327 2.080 1.021 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.262 3.188 0.530 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.187 2.700 1.832 1.00 10.00 C ATOM 0 H LEU A 20 6.219 -0.502 -1.655 1.00 10.00 H new ATOM 0 HA LEU A 20 8.437 1.451 -1.561 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.156 2.002 -0.795 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.065 0.543 0.171 1.00 10.00 H new ATOM 0 HG LEU A 20 7.889 1.387 1.646 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.674 3.723 1.386 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.075 2.749 -0.048 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.704 3.883 -0.098 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.599 3.239 2.685 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.626 3.391 1.202 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.523 1.912 2.187 1.00 10.00 H new ATOM 331 N LYS A 21 8.499 -1.183 0.389 1.00 10.00 N ATOM 332 CA LYS A 21 9.428 -1.953 1.278 1.00 10.00 C ATOM 333 C LYS A 21 10.522 -2.666 0.468 1.00 10.00 C ATOM 334 O LYS A 21 11.587 -2.941 0.981 1.00 10.00 O ATOM 335 CB LYS A 21 8.543 -2.964 2.027 1.00 10.00 C ATOM 336 CG LYS A 21 8.050 -4.062 1.073 1.00 10.00 C ATOM 337 CD LYS A 21 8.757 -5.382 1.395 1.00 10.00 C ATOM 338 CE LYS A 21 7.995 -6.120 2.502 1.00 10.00 C ATOM 339 NZ LYS A 21 7.113 -7.092 1.794 1.00 10.00 N ATOM 0 H LYS A 21 7.589 -1.618 0.235 1.00 10.00 H new ATOM 0 HA LYS A 21 9.954 -1.292 1.967 1.00 10.00 H new ATOM 0 HB2 LYS A 21 9.106 -3.412 2.846 1.00 10.00 H new ATOM 0 HB3 LYS A 21 7.690 -2.450 2.471 1.00 10.00 H new ATOM 0 HG2 LYS A 21 6.971 -4.183 1.169 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.247 -3.775 0.040 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.812 -6.004 0.501 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.782 -5.189 1.712 1.00 10.00 H new ATOM 0 HE2 LYS A 21 8.681 -6.631 3.178 1.00 10.00 H new ATOM 0 HE3 LYS A 21 7.410 -5.426 3.106 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.562 -7.632 2.491 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 6.465 -6.578 1.164 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 7.696 -7.745 1.233 1.00 10.00 H new ATOM 353 N LYS A 22 10.278 -2.962 -0.785 1.00 10.00 N ATOM 354 CA LYS A 22 11.327 -3.653 -1.606 1.00 10.00 C ATOM 355 C LYS A 22 12.382 -2.648 -2.085 1.00 10.00 C ATOM 356 O LYS A 22 13.499 -3.016 -2.391 1.00 10.00 O ATOM 357 CB LYS A 22 10.586 -4.296 -2.789 1.00 10.00 C ATOM 358 CG LYS A 22 10.127 -3.223 -3.786 1.00 10.00 C ATOM 359 CD LYS A 22 11.041 -3.232 -5.016 1.00 10.00 C ATOM 360 CE LYS A 22 10.364 -4.001 -6.158 1.00 10.00 C ATOM 361 NZ LYS A 22 11.185 -5.234 -6.347 1.00 10.00 N ATOM 0 H LYS A 22 9.406 -2.758 -1.274 1.00 10.00 H new ATOM 0 HA LYS A 22 11.861 -4.407 -1.027 1.00 10.00 H new ATOM 0 HB2 LYS A 22 11.240 -5.010 -3.290 1.00 10.00 H new ATOM 0 HB3 LYS A 22 9.724 -4.855 -2.425 1.00 10.00 H new ATOM 0 HG2 LYS A 22 9.096 -3.410 -4.086 1.00 10.00 H new ATOM 0 HG3 LYS A 22 10.148 -2.241 -3.313 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.255 -2.210 -5.329 1.00 10.00 H new ATOM 0 HD3 LYS A 22 11.996 -3.696 -4.768 1.00 10.00 H new ATOM 0 HE2 LYS A 22 9.333 -4.250 -5.907 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.335 -3.405 -7.070 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.779 -5.807 -7.114 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 12.160 -4.968 -6.593 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 11.189 -5.787 -5.466 1.00 10.00 H new ATOM 375 N ILE A 23 12.044 -1.382 -2.131 1.00 10.00 N ATOM 376 CA ILE A 23 13.038 -0.352 -2.563 1.00 10.00 C ATOM 377 C ILE A 23 13.922 0.013 -1.368 1.00 10.00 C ATOM 378 O ILE A 23 15.127 0.121 -1.485 1.00 10.00 O ATOM 379 CB ILE A 23 12.206 0.853 -3.028 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.585 0.554 -4.402 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.100 2.096 -3.133 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.686 0.380 -5.455 1.00 10.00 C ATOM 0 H ILE A 23 11.123 -1.018 -1.888 1.00 10.00 H new ATOM 0 HA ILE A 23 13.693 -0.700 -3.362 1.00 10.00 H new ATOM 0 HB ILE A 23 11.414 1.039 -2.303 1.00 10.00 H new ATOM 0 HG12 ILE A 23 10.979 -0.350 -4.346 1.00 10.00 H new ATOM 0 HG13 ILE A 23 10.919 1.366 -4.693 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.503 2.946 -3.463 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.535 2.315 -2.158 1.00 10.00 H new ATOM 0 HG23 ILE A 23 13.897 1.911 -3.853 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.233 0.169 -6.424 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.274 1.295 -5.521 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.335 -0.448 -5.170 1.00 10.00 H new ATOM 394 N VAL A 24 13.324 0.179 -0.216 1.00 10.00 N ATOM 395 CA VAL A 24 14.116 0.511 1.010 1.00 10.00 C ATOM 396 C VAL A 24 14.945 -0.710 1.425 1.00 10.00 C ATOM 397 O VAL A 24 16.062 -0.588 1.887 1.00 10.00 O ATOM 398 CB VAL A 24 13.076 0.858 2.085 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.778 1.116 3.421 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.308 2.118 1.670 1.00 10.00 C ATOM 0 H VAL A 24 12.318 0.099 -0.070 1.00 10.00 H new ATOM 0 HA VAL A 24 14.810 1.337 0.852 1.00 10.00 H new ATOM 0 HB VAL A 24 12.383 0.023 2.192 1.00 10.00 H new ATOM 0 HG11 VAL A 24 13.036 1.362 4.180 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.324 0.223 3.723 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.474 1.947 3.312 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.570 2.363 2.434 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.005 2.949 1.559 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.802 1.940 0.721 1.00 10.00 H new ATOM 410 N LEU A 25 14.402 -1.884 1.242 1.00 10.00 N ATOM 411 CA LEU A 25 15.145 -3.130 1.599 1.00 10.00 C ATOM 412 C LEU A 25 16.248 -3.387 0.563 1.00 10.00 C ATOM 413 O LEU A 25 17.332 -3.826 0.894 1.00 10.00 O ATOM 414 CB LEU A 25 14.086 -4.243 1.567 1.00 10.00 C ATOM 415 CG LEU A 25 14.756 -5.623 1.573 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.646 -5.766 2.811 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.677 -6.709 1.597 1.00 10.00 C ATOM 0 H LEU A 25 13.469 -2.035 0.858 1.00 10.00 H new ATOM 0 HA LEU A 25 15.632 -3.070 2.572 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.425 -4.149 2.429 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.466 -4.137 0.677 1.00 10.00 H new ATOM 0 HG LEU A 25 15.368 -5.729 0.677 1.00 10.00 H new ATOM 0 HD11 LEU A 25 16.118 -6.748 2.808 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.415 -4.994 2.797 1.00 10.00 H new ATOM 0 HD13 LEU A 25 15.039 -5.658 3.710 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.149 -7.691 1.601 1.00 10.00 H new ATOM 0 HD22 LEU A 25 13.067 -6.596 2.493 1.00 10.00 H new ATOM 0 HD23 LEU A 25 13.045 -6.614 0.714 1.00 10.00 H new ATOM 429 N GLY A 26 15.974 -3.113 -0.691 1.00 10.00 N ATOM 430 CA GLY A 26 16.994 -3.336 -1.757 1.00 10.00 C ATOM 431 C GLY A 26 18.090 -2.267 -1.672 1.00 10.00 C ATOM 432 O GLY A 26 19.266 -2.575 -1.725 1.00 10.00 O ATOM 0 H GLY A 26 15.082 -2.743 -1.020 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.434 -4.328 -1.648 1.00 10.00 H new ATOM 0 HA3 GLY A 26 16.519 -3.303 -2.738 1.00 10.00 H new ATOM 436 N TRP A 27 17.718 -1.016 -1.544 1.00 10.00 N ATOM 437 CA TRP A 27 18.746 0.069 -1.462 1.00 10.00 C ATOM 438 C TRP A 27 18.511 0.946 -0.228 1.00 10.00 C ATOM 439 O TRP A 27 17.400 1.355 0.054 1.00 10.00 O ATOM 440 CB TRP A 27 18.569 0.888 -2.744 1.00 10.00 C ATOM 441 CG TRP A 27 19.398 0.289 -3.835 1.00 10.00 C ATOM 442 CD1 TRP A 27 18.907 -0.329 -4.933 1.00 10.00 C ATOM 443 CD2 TRP A 27 20.850 0.237 -3.952 1.00 10.00 C ATOM 444 NE1 TRP A 27 19.964 -0.756 -5.716 1.00 10.00 N ATOM 445 CE2 TRP A 27 21.181 -0.430 -5.153 1.00 10.00 C ATOM 446 CE3 TRP A 27 21.899 0.701 -3.138 1.00 10.00 C ATOM 447 CZ2 TRP A 27 22.508 -0.631 -5.535 1.00 10.00 C ATOM 448 CZ3 TRP A 27 23.236 0.501 -3.520 1.00 10.00 C ATOM 449 CH2 TRP A 27 23.539 -0.163 -4.717 1.00 10.00 C ATOM 0 H TRP A 27 16.750 -0.700 -1.493 1.00 10.00 H new ATOM 0 HA TRP A 27 19.754 -0.334 -1.371 1.00 10.00 H new ATOM 0 HB2 TRP A 27 17.519 0.903 -3.037 1.00 10.00 H new ATOM 0 HB3 TRP A 27 18.867 1.922 -2.572 1.00 10.00 H new ATOM 0 HD1 TRP A 27 17.860 -0.467 -5.161 1.00 10.00 H new ATOM 0 HE1 TRP A 27 19.857 -1.251 -6.601 1.00 10.00 H new ATOM 0 HE3 TRP A 27 21.675 1.214 -2.214 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 22.736 -1.145 -6.457 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 24.035 0.861 -2.888 1.00 10.00 H new ATOM 0 HH2 TRP A 27 24.569 -0.313 -5.006 1.00 10.00 H new ATOM 460 N ALA A 28 19.556 1.241 0.504 1.00 10.00 N ATOM 461 CA ALA A 28 19.412 2.096 1.723 1.00 10.00 C ATOM 462 C ALA A 28 20.414 3.258 1.682 1.00 10.00 C ATOM 463 O ALA A 28 19.983 4.389 1.835 1.00 10.00 O ATOM 464 CB ALA A 28 19.713 1.165 2.901 1.00 10.00 C ATOM 465 OXT ALA A 28 21.594 2.998 1.497 1.00 10.00 O ATOM 0 H ALA A 28 20.506 0.925 0.309 1.00 10.00 H new ATOM 0 HA ALA A 28 18.419 2.540 1.799 1.00 10.00 H new ATOM 0 HB1 ALA A 28 19.628 1.721 3.835 1.00 10.00 H new ATOM 0 HB2 ALA A 28 19.001 0.340 2.903 1.00 10.00 H new ATOM 0 HB3 ALA A 28 20.725 0.771 2.804 1.00 10.00 H new TER 471 ALA A 28