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 17 ASN : amide:sc= -0.0628 K(o=-0.063,f=-4.3!) USER MOD Set 1.2: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER N :NH3+ -149:sc= 0.171 (180deg=0.0148) USER MOD Single : A 1 SER OG : rot 180:sc= 0.076 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 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0.691 K(o=0.69,f=-3.7!) USER MOD Single : A 22 LYS NZ :NH3+ -176:sc= 0.0506 (180deg=0.0472) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -17.641 11.800 -0.555 1.00 10.00 N ATOM 2 CA SER A 1 -16.763 10.602 -0.731 1.00 10.00 C ATOM 3 C SER A 1 -17.611 9.352 -1.013 1.00 10.00 C ATOM 4 O SER A 1 -18.822 9.424 -1.116 1.00 10.00 O ATOM 5 CB SER A 1 -16.010 10.458 0.595 1.00 10.00 C ATOM 6 OG SER A 1 -16.944 10.414 1.668 1.00 10.00 O ATOM 0 H1 SER A 1 -17.138 12.650 -0.882 1.00 10.00 H new ATOM 0 H2 SER A 1 -18.511 11.677 -1.111 1.00 10.00 H new ATOM 0 H3 SER A 1 -17.884 11.907 0.450 1.00 10.00 H new ATOM 0 HA SER A 1 -16.081 10.714 -1.574 1.00 10.00 H new ATOM 0 HB2 SER A 1 -15.407 9.550 0.586 1.00 10.00 H new ATOM 0 HB3 SER A 1 -15.325 11.295 0.729 1.00 10.00 H new ATOM 0 HG SER A 1 -16.463 10.320 2.517 1.00 10.00 H new ATOM 14 N GLY A 2 -16.982 8.209 -1.138 1.00 10.00 N ATOM 15 CA GLY A 2 -17.743 6.954 -1.413 1.00 10.00 C ATOM 16 C GLY A 2 -18.266 6.370 -0.097 1.00 10.00 C ATOM 17 O GLY A 2 -18.927 7.044 0.671 1.00 10.00 O ATOM 0 H GLY A 2 -15.972 8.093 -1.061 1.00 10.00 H new ATOM 0 HA2 GLY A 2 -18.575 7.161 -2.086 1.00 10.00 H new ATOM 0 HA3 GLY A 2 -17.101 6.230 -1.914 1.00 10.00 H new ATOM 21 N ASN A 3 -17.977 5.119 0.168 1.00 10.00 N ATOM 22 CA ASN A 3 -18.459 4.484 1.435 1.00 10.00 C ATOM 23 C ASN A 3 -17.576 3.285 1.802 1.00 10.00 C ATOM 24 O ASN A 3 -17.014 3.228 2.879 1.00 10.00 O ATOM 25 CB ASN A 3 -19.891 4.029 1.134 1.00 10.00 C ATOM 26 CG ASN A 3 -20.854 4.662 2.143 1.00 10.00 C ATOM 27 OD1 ASN A 3 -21.092 4.112 3.199 1.00 10.00 O ATOM 28 ND2 ASN A 3 -21.421 5.803 1.861 1.00 10.00 N ATOM 0 H ASN A 3 -17.428 4.510 -0.439 1.00 10.00 H new ATOM 0 HA ASN A 3 -18.420 5.172 2.280 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -20.169 4.317 0.120 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -19.957 2.942 1.186 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -22.063 6.232 2.527 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -21.222 6.266 0.974 1.00 10.00 H new ATOM 35 N TYR A 4 -17.452 2.328 0.915 1.00 10.00 N ATOM 36 CA TYR A 4 -16.604 1.128 1.208 1.00 10.00 C ATOM 37 C TYR A 4 -15.269 1.201 0.446 1.00 10.00 C ATOM 38 O TYR A 4 -14.310 0.546 0.811 1.00 10.00 O ATOM 39 CB TYR A 4 -17.441 -0.080 0.750 1.00 10.00 C ATOM 40 CG TYR A 4 -17.431 -0.191 -0.762 1.00 10.00 C ATOM 41 CD1 TYR A 4 -16.438 -0.945 -1.400 1.00 10.00 C ATOM 42 CD2 TYR A 4 -18.414 0.456 -1.521 1.00 10.00 C ATOM 43 CE1 TYR A 4 -16.428 -1.050 -2.795 1.00 10.00 C ATOM 44 CE2 TYR A 4 -18.403 0.350 -2.917 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.410 -0.403 -3.554 1.00 10.00 C ATOM 46 OH TYR A 4 -17.400 -0.508 -4.930 1.00 10.00 O ATOM 0 H TYR A 4 -17.902 2.325 -0.001 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.345 1.060 2.265 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.042 -0.994 1.190 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.466 0.024 1.106 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -15.680 -1.445 -0.815 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -19.181 1.037 -1.030 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -15.662 -1.631 -3.287 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -19.161 0.849 -3.502 1.00 10.00 H new ATOM 0 HH TYR A 4 -18.151 0.000 -5.302 1.00 10.00 H new ATOM 56 N VAL A 5 -15.199 1.988 -0.606 1.00 10.00 N ATOM 57 CA VAL A 5 -13.920 2.095 -1.385 1.00 10.00 C ATOM 58 C VAL A 5 -12.785 2.597 -0.483 1.00 10.00 C ATOM 59 O VAL A 5 -11.665 2.136 -0.584 1.00 10.00 O ATOM 60 CB VAL A 5 -14.195 3.087 -2.529 1.00 10.00 C ATOM 61 CG1 VAL A 5 -15.346 2.571 -3.398 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.563 4.464 -1.961 1.00 10.00 C ATOM 0 H VAL A 5 -15.969 2.558 -0.957 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.607 1.127 -1.776 1.00 10.00 H new ATOM 0 HB VAL A 5 -13.294 3.180 -3.135 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.536 3.277 -4.206 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.078 1.602 -3.818 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -16.244 2.467 -2.788 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.755 5.156 -2.781 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -15.457 4.376 -1.344 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.739 4.840 -1.355 1.00 10.00 H new ATOM 72 N LEU A 6 -13.064 3.521 0.412 1.00 10.00 N ATOM 73 CA LEU A 6 -11.993 4.025 1.330 1.00 10.00 C ATOM 74 C LEU A 6 -11.464 2.862 2.172 1.00 10.00 C ATOM 75 O LEU A 6 -10.271 2.714 2.364 1.00 10.00 O ATOM 76 CB LEU A 6 -12.667 5.079 2.216 1.00 10.00 C ATOM 77 CG LEU A 6 -11.827 6.360 2.217 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.318 7.297 1.111 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.963 7.058 3.573 1.00 10.00 C ATOM 0 H LEU A 6 -13.983 3.944 0.544 1.00 10.00 H new ATOM 0 HA LEU A 6 -11.147 4.453 0.791 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -13.671 5.290 1.848 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.773 4.701 3.233 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.782 6.107 2.040 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.719 8.208 1.113 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.221 6.802 0.145 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -13.364 7.550 1.286 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -11.366 7.970 3.574 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -13.009 7.309 3.750 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -11.612 6.393 4.362 1.00 10.00 H new ATOM 91 N ASP A 7 -12.347 2.016 2.645 1.00 10.00 N ATOM 92 CA ASP A 7 -11.905 0.834 3.443 1.00 10.00 C ATOM 93 C ASP A 7 -11.084 -0.100 2.545 1.00 10.00 C ATOM 94 O ASP A 7 -10.170 -0.759 2.996 1.00 10.00 O ATOM 95 CB ASP A 7 -13.199 0.147 3.896 1.00 10.00 C ATOM 96 CG ASP A 7 -13.312 0.209 5.422 1.00 10.00 C ATOM 97 OD1 ASP A 7 -13.635 1.271 5.929 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.076 -0.806 6.054 1.00 10.00 O ATOM 0 H ASP A 7 -13.355 2.095 2.512 1.00 10.00 H new ATOM 0 HA ASP A 7 -11.281 1.108 4.294 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -14.060 0.634 3.438 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.206 -0.891 3.563 1.00 10.00 H new ATOM 103 N LEU A 8 -11.406 -0.145 1.271 1.00 10.00 N ATOM 104 CA LEU A 8 -10.654 -1.019 0.317 1.00 10.00 C ATOM 105 C LEU A 8 -9.304 -0.387 -0.048 1.00 10.00 C ATOM 106 O LEU A 8 -8.345 -1.086 -0.316 1.00 10.00 O ATOM 107 CB LEU A 8 -11.548 -1.126 -0.919 1.00 10.00 C ATOM 108 CG LEU A 8 -11.911 -2.593 -1.151 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.328 -2.858 -0.640 1.00 10.00 C ATOM 110 CD2 LEU A 8 -11.840 -2.908 -2.648 1.00 10.00 C ATOM 0 H LEU A 8 -12.164 0.392 0.851 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.435 -1.996 0.748 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.452 -0.533 -0.781 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.033 -0.724 -1.791 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.208 -3.228 -0.613 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.585 -3.904 -0.806 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.378 -2.637 0.426 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.033 -2.222 -1.175 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.099 -3.954 -2.812 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.541 -2.271 -3.187 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -10.829 -2.723 -3.011 1.00 10.00 H new ATOM 122 N ILE A 9 -9.218 0.929 -0.049 1.00 10.00 N ATOM 123 CA ILE A 9 -7.918 1.604 -0.378 1.00 10.00 C ATOM 124 C ILE A 9 -6.791 1.005 0.477 1.00 10.00 C ATOM 125 O ILE A 9 -5.643 0.987 0.076 1.00 10.00 O ATOM 126 CB ILE A 9 -8.131 3.091 -0.048 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.997 3.737 -1.136 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.780 3.813 0.013 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.434 5.134 -0.687 1.00 10.00 C ATOM 0 H ILE A 9 -9.990 1.560 0.163 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.633 1.470 -1.421 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.628 3.172 0.919 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.437 3.803 -2.069 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.872 3.118 -1.333 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.940 4.865 0.247 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -6.160 3.360 0.786 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -6.278 3.728 -0.951 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -10.049 5.590 -1.463 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -10.011 5.056 0.234 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.553 5.752 -0.512 1.00 10.00 H new ATOM 141 N TYR A 10 -7.122 0.496 1.641 1.00 10.00 N ATOM 142 CA TYR A 10 -6.088 -0.133 2.522 1.00 10.00 C ATOM 143 C TYR A 10 -5.360 -1.249 1.749 1.00 10.00 C ATOM 144 O TYR A 10 -4.153 -1.387 1.833 1.00 10.00 O ATOM 145 CB TYR A 10 -6.879 -0.680 3.734 1.00 10.00 C ATOM 146 CG TYR A 10 -6.966 -2.197 3.708 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.028 -2.833 3.049 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.987 -2.964 4.349 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.109 -4.230 3.033 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.066 -4.362 4.332 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.127 -4.995 3.674 1.00 10.00 C ATOM 152 OH TYR A 10 -7.205 -6.373 3.659 1.00 10.00 O ATOM 0 H TYR A 10 -8.069 0.490 2.020 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.315 0.564 2.847 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.398 -0.359 4.658 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.884 -0.257 3.734 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.785 -2.244 2.553 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.169 -2.477 4.858 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -8.929 -4.718 2.526 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.308 -4.952 4.827 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.444 -6.749 4.149 1.00 10.00 H new ATOM 162 N SER A 11 -6.088 -2.022 0.978 1.00 10.00 N ATOM 163 CA SER A 11 -5.450 -3.109 0.175 1.00 10.00 C ATOM 164 C SER A 11 -4.718 -2.478 -1.014 1.00 10.00 C ATOM 165 O SER A 11 -3.620 -2.872 -1.359 1.00 10.00 O ATOM 166 CB SER A 11 -6.608 -3.994 -0.297 1.00 10.00 C ATOM 167 OG SER A 11 -6.091 -5.218 -0.810 1.00 10.00 O ATOM 0 H SER A 11 -7.099 -1.945 0.871 1.00 10.00 H new ATOM 0 HA SER A 11 -4.721 -3.690 0.740 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.289 -4.193 0.531 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.183 -3.479 -1.066 1.00 10.00 H new ATOM 0 HG SER A 11 -6.831 -5.785 -1.111 1.00 10.00 H new ATOM 173 N LEU A 12 -5.316 -1.479 -1.619 1.00 10.00 N ATOM 174 CA LEU A 12 -4.660 -0.781 -2.766 1.00 10.00 C ATOM 175 C LEU A 12 -3.338 -0.166 -2.289 1.00 10.00 C ATOM 176 O LEU A 12 -2.320 -0.263 -2.947 1.00 10.00 O ATOM 177 CB LEU A 12 -5.668 0.304 -3.184 1.00 10.00 C ATOM 178 CG LEU A 12 -4.968 1.420 -3.966 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.412 0.864 -5.279 1.00 10.00 C ATOM 180 CD2 LEU A 12 -5.976 2.531 -4.272 1.00 10.00 C ATOM 0 H LEU A 12 -6.235 -1.117 -1.365 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.420 -1.441 -3.600 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.453 -0.139 -3.797 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -6.150 0.720 -2.299 1.00 10.00 H new ATOM 0 HG LEU A 12 -4.148 1.819 -3.369 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -3.915 1.662 -5.831 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.695 0.071 -5.064 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -5.229 0.462 -5.879 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.482 3.327 -4.829 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -6.794 2.126 -4.867 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -6.370 2.932 -3.338 1.00 10.00 H new ATOM 192 N HIS A 13 -3.358 0.446 -1.132 1.00 10.00 N ATOM 193 CA HIS A 13 -2.115 1.058 -0.570 1.00 10.00 C ATOM 194 C HIS A 13 -1.116 -0.040 -0.185 1.00 10.00 C ATOM 195 O HIS A 13 0.083 0.160 -0.234 1.00 10.00 O ATOM 196 CB HIS A 13 -2.569 1.827 0.675 1.00 10.00 C ATOM 197 CG HIS A 13 -1.621 2.967 0.926 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.444 2.806 1.641 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.655 4.290 0.557 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.175 4.000 1.680 1.00 10.00 C ATOM 201 NE2 HIS A 13 -0.521 4.939 1.034 1.00 10.00 N ATOM 0 H HIS A 13 -4.188 0.549 -0.548 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.617 1.709 -1.289 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.582 2.205 0.534 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.594 1.162 1.539 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.443 4.756 -0.017 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.119 4.177 2.173 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.274 5.922 0.916 1.00 10.00 H new ATOM 209 N LYS A 14 -1.603 -1.199 0.190 1.00 10.00 N ATOM 210 CA LYS A 14 -0.689 -2.322 0.570 1.00 10.00 C ATOM 211 C LYS A 14 0.227 -2.678 -0.606 1.00 10.00 C ATOM 212 O LYS A 14 1.382 -3.013 -0.427 1.00 10.00 O ATOM 213 CB LYS A 14 -1.613 -3.496 0.906 1.00 10.00 C ATOM 214 CG LYS A 14 -1.338 -3.969 2.331 1.00 10.00 C ATOM 215 CD LYS A 14 -0.132 -4.911 2.333 1.00 10.00 C ATOM 216 CE LYS A 14 -0.524 -6.249 2.969 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.098 -7.289 1.988 1.00 10.00 N ATOM 0 H LYS A 14 -2.598 -1.416 0.249 1.00 10.00 H new ATOM 0 HA LYS A 14 -0.044 -2.062 1.409 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.655 -3.192 0.807 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.451 -4.313 0.203 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -1.146 -3.114 2.979 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.213 -4.481 2.731 1.00 10.00 H new ATOM 0 HD2 LYS A 14 0.219 -5.071 1.313 1.00 10.00 H new ATOM 0 HD3 LYS A 14 0.692 -4.461 2.887 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -0.029 -6.388 3.930 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -1.597 -6.298 3.153 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -0.335 -8.232 2.357 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -0.591 -7.137 1.085 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 0.929 -7.224 1.837 1.00 10.00 H new ATOM 231 N GLN A 15 -0.285 -2.590 -1.807 1.00 10.00 N ATOM 232 CA GLN A 15 0.550 -2.902 -3.009 1.00 10.00 C ATOM 233 C GLN A 15 1.595 -1.799 -3.216 1.00 10.00 C ATOM 234 O GLN A 15 2.656 -2.030 -3.762 1.00 10.00 O ATOM 235 CB GLN A 15 -0.427 -2.957 -4.187 1.00 10.00 C ATOM 236 CG GLN A 15 -1.072 -4.347 -4.255 1.00 10.00 C ATOM 237 CD GLN A 15 -0.204 -5.280 -5.106 1.00 10.00 C ATOM 238 OE1 GLN A 15 0.802 -5.783 -4.645 1.00 10.00 O ATOM 239 NE2 GLN A 15 -0.554 -5.534 -6.336 1.00 10.00 N ATOM 0 H GLN A 15 -1.246 -2.315 -2.009 1.00 10.00 H new ATOM 0 HA GLN A 15 1.092 -3.842 -2.903 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.196 -2.193 -4.071 1.00 10.00 H new ATOM 0 HB3 GLN A 15 0.097 -2.742 -5.118 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.185 -4.755 -3.251 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -2.072 -4.274 -4.683 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -1.398 -5.112 -6.724 1.00 10.00 H new ATOM 0 HE22 GLN A 15 0.016 -6.154 -6.911 1.00 10.00 H new ATOM 248 N ILE A 16 1.311 -0.608 -2.755 1.00 10.00 N ATOM 249 CA ILE A 16 2.295 0.508 -2.891 1.00 10.00 C ATOM 250 C ILE A 16 3.355 0.387 -1.784 1.00 10.00 C ATOM 251 O ILE A 16 4.454 0.893 -1.902 1.00 10.00 O ATOM 252 CB ILE A 16 1.473 1.796 -2.729 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.432 1.888 -3.852 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.397 3.015 -2.799 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.665 2.879 -3.457 1.00 10.00 C ATOM 0 H ILE A 16 0.438 -0.360 -2.289 1.00 10.00 H new ATOM 0 HA ILE A 16 2.820 0.495 -3.846 1.00 10.00 H new ATOM 0 HB ILE A 16 0.970 1.777 -1.762 1.00 10.00 H new ATOM 0 HG12 ILE A 16 0.909 2.209 -4.778 1.00 10.00 H new ATOM 0 HG13 ILE A 16 -0.002 0.906 -4.040 1.00 10.00 H new ATOM 0 HG21 ILE A 16 1.808 3.925 -2.684 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.136 2.957 -2.000 1.00 10.00 H new ATOM 0 HG23 ILE A 16 2.905 3.032 -3.763 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.403 2.942 -4.257 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -1.150 2.539 -2.542 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.225 3.862 -3.291 1.00 10.00 H new ATOM 267 N ASN A 17 3.023 -0.295 -0.713 1.00 10.00 N ATOM 268 CA ASN A 17 3.986 -0.474 0.414 1.00 10.00 C ATOM 269 C ASN A 17 4.934 -1.642 0.124 1.00 10.00 C ATOM 270 O ASN A 17 6.135 -1.514 0.248 1.00 10.00 O ATOM 271 CB ASN A 17 3.112 -0.790 1.630 1.00 10.00 C ATOM 272 CG ASN A 17 3.741 -0.184 2.883 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.567 -0.806 3.520 1.00 10.00 O ATOM 274 ND2 ASN A 17 3.386 1.010 3.267 1.00 10.00 N ATOM 0 H ASN A 17 2.115 -0.739 -0.573 1.00 10.00 H new ATOM 0 HA ASN A 17 4.607 0.408 0.569 1.00 10.00 H new ATOM 0 HB2 ASN A 17 2.109 -0.389 1.484 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.010 -1.869 1.747 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.802 1.422 4.102 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.692 1.533 2.732 1.00 10.00 H new ATOM 281 N ARG A 18 4.399 -2.781 -0.259 1.00 10.00 N ATOM 282 CA ARG A 18 5.274 -3.964 -0.558 1.00 10.00 C ATOM 283 C ARG A 18 6.363 -3.583 -1.576 1.00 10.00 C ATOM 284 O ARG A 18 7.490 -4.036 -1.486 1.00 10.00 O ATOM 285 CB ARG A 18 4.337 -5.050 -1.117 1.00 10.00 C ATOM 286 CG ARG A 18 3.653 -4.570 -2.403 1.00 10.00 C ATOM 287 CD ARG A 18 4.419 -5.096 -3.623 1.00 10.00 C ATOM 288 NE ARG A 18 3.574 -6.199 -4.169 1.00 10.00 N ATOM 289 CZ ARG A 18 3.943 -7.448 -4.028 1.00 10.00 C ATOM 290 NH1 ARG A 18 5.182 -7.799 -4.266 1.00 10.00 N ATOM 291 NH2 ARG A 18 3.068 -8.346 -3.660 1.00 10.00 N ATOM 0 H ARG A 18 3.399 -2.942 -0.377 1.00 10.00 H new ATOM 0 HA ARG A 18 5.795 -4.319 0.331 1.00 10.00 H new ATOM 0 HB2 ARG A 18 4.905 -5.958 -1.319 1.00 10.00 H new ATOM 0 HB3 ARG A 18 3.583 -5.305 -0.372 1.00 10.00 H new ATOM 0 HG2 ARG A 18 2.621 -4.921 -2.430 1.00 10.00 H new ATOM 0 HG3 ARG A 18 3.620 -3.481 -2.424 1.00 10.00 H new ATOM 0 HD2 ARG A 18 4.568 -4.310 -4.364 1.00 10.00 H new ATOM 0 HD3 ARG A 18 5.407 -5.459 -3.341 1.00 10.00 H new ATOM 0 HE ARG A 18 2.704 -5.979 -4.655 1.00 10.00 H new ATOM 0 HH11 ARG A 18 5.862 -7.099 -4.562 1.00 10.00 H new ATOM 0 HH12 ARG A 18 5.467 -8.772 -4.155 1.00 10.00 H new ATOM 0 HH21 ARG A 18 2.101 -8.074 -3.484 1.00 10.00 H new ATOM 0 HH22 ARG A 18 3.352 -9.319 -3.549 1.00 10.00 H new ATOM 305 N GLY A 19 6.045 -2.732 -2.526 1.00 10.00 N ATOM 306 CA GLY A 19 7.067 -2.300 -3.526 1.00 10.00 C ATOM 307 C GLY A 19 8.019 -1.309 -2.853 1.00 10.00 C ATOM 308 O GLY A 19 9.223 -1.390 -3.003 1.00 10.00 O ATOM 0 H GLY A 19 5.120 -2.320 -2.649 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.620 -3.162 -3.899 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.583 -1.836 -4.385 1.00 10.00 H new ATOM 312 N LEU A 20 7.477 -0.386 -2.093 1.00 10.00 N ATOM 313 CA LEU A 20 8.332 0.610 -1.376 1.00 10.00 C ATOM 314 C LEU A 20 9.301 -0.125 -0.440 1.00 10.00 C ATOM 315 O LEU A 20 10.454 0.243 -0.308 1.00 10.00 O ATOM 316 CB LEU A 20 7.337 1.477 -0.586 1.00 10.00 C ATOM 317 CG LEU A 20 8.052 2.239 0.535 1.00 10.00 C ATOM 318 CD1 LEU A 20 9.130 3.151 -0.059 1.00 10.00 C ATOM 319 CD2 LEU A 20 7.036 3.089 1.301 1.00 10.00 C ATOM 0 H LEU A 20 6.474 -0.281 -1.939 1.00 10.00 H new ATOM 0 HA LEU A 20 8.943 1.215 -2.046 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.849 2.183 -1.258 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.555 0.847 -0.163 1.00 10.00 H new ATOM 0 HG LEU A 20 8.519 1.524 1.212 1.00 10.00 H new ATOM 0 HD11 LEU A 20 9.634 3.689 0.744 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.857 2.548 -0.604 1.00 10.00 H new ATOM 0 HD13 LEU A 20 8.667 3.865 -0.740 1.00 10.00 H new ATOM 0 HD21 LEU A 20 7.543 3.632 2.099 1.00 10.00 H new ATOM 0 HD22 LEU A 20 6.568 3.799 0.619 1.00 10.00 H new ATOM 0 HD23 LEU A 20 6.271 2.442 1.731 1.00 10.00 H new ATOM 331 N LYS A 21 8.836 -1.169 0.194 1.00 10.00 N ATOM 332 CA LYS A 21 9.712 -1.957 1.117 1.00 10.00 C ATOM 333 C LYS A 21 10.854 -2.616 0.337 1.00 10.00 C ATOM 334 O LYS A 21 11.983 -2.625 0.775 1.00 10.00 O ATOM 335 CB LYS A 21 8.800 -3.024 1.729 1.00 10.00 C ATOM 336 CG LYS A 21 7.938 -2.397 2.829 1.00 10.00 C ATOM 337 CD LYS A 21 6.606 -3.145 2.921 1.00 10.00 C ATOM 338 CE LYS A 21 6.183 -3.263 4.388 1.00 10.00 C ATOM 339 NZ LYS A 21 4.846 -3.922 4.352 1.00 10.00 N ATOM 0 H LYS A 21 7.880 -1.514 0.113 1.00 10.00 H new ATOM 0 HA LYS A 21 10.169 -1.326 1.880 1.00 10.00 H new ATOM 0 HB2 LYS A 21 8.164 -3.458 0.958 1.00 10.00 H new ATOM 0 HB3 LYS A 21 9.399 -3.836 2.142 1.00 10.00 H new ATOM 0 HG2 LYS A 21 8.460 -2.442 3.785 1.00 10.00 H new ATOM 0 HG3 LYS A 21 7.762 -1.344 2.612 1.00 10.00 H new ATOM 0 HD2 LYS A 21 5.841 -2.616 2.353 1.00 10.00 H new ATOM 0 HD3 LYS A 21 6.703 -4.137 2.479 1.00 10.00 H new ATOM 0 HE2 LYS A 21 6.899 -3.854 4.959 1.00 10.00 H new ATOM 0 HE3 LYS A 21 6.128 -2.283 4.863 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 4.490 -4.038 5.322 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 4.183 -3.333 3.808 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 4.931 -4.855 3.901 1.00 10.00 H new ATOM 353 N LYS A 22 10.563 -3.160 -0.816 1.00 10.00 N ATOM 354 CA LYS A 22 11.629 -3.818 -1.639 1.00 10.00 C ATOM 355 C LYS A 22 12.702 -2.799 -2.045 1.00 10.00 C ATOM 356 O LYS A 22 13.872 -3.120 -2.127 1.00 10.00 O ATOM 357 CB LYS A 22 10.901 -4.363 -2.875 1.00 10.00 C ATOM 358 CG LYS A 22 11.915 -4.945 -3.870 1.00 10.00 C ATOM 359 CD LYS A 22 12.077 -3.990 -5.058 1.00 10.00 C ATOM 360 CE LYS A 22 11.338 -4.554 -6.277 1.00 10.00 C ATOM 361 NZ LYS A 22 11.011 -3.370 -7.126 1.00 10.00 N ATOM 0 H LYS A 22 9.630 -3.178 -1.227 1.00 10.00 H new ATOM 0 HA LYS A 22 12.142 -4.607 -1.089 1.00 10.00 H new ATOM 0 HB2 LYS A 22 10.189 -5.133 -2.577 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.329 -3.566 -3.351 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.876 -5.096 -3.379 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.578 -5.921 -4.219 1.00 10.00 H new ATOM 0 HD2 LYS A 22 11.681 -3.007 -4.803 1.00 10.00 H new ATOM 0 HD3 LYS A 22 13.134 -3.858 -5.290 1.00 10.00 H new ATOM 0 HE2 LYS A 22 11.961 -5.266 -6.819 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.434 -5.084 -5.978 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.445 -3.675 -7.944 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 10.468 -2.681 -6.567 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 11.891 -2.928 -7.459 1.00 10.00 H new ATOM 375 N ILE A 23 12.311 -1.577 -2.295 1.00 10.00 N ATOM 376 CA ILE A 23 13.307 -0.529 -2.692 1.00 10.00 C ATOM 377 C ILE A 23 14.201 -0.158 -1.498 1.00 10.00 C ATOM 378 O ILE A 23 15.315 0.297 -1.668 1.00 10.00 O ATOM 379 CB ILE A 23 12.472 0.673 -3.150 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.678 0.296 -4.407 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.395 1.854 -3.473 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.400 1.134 -4.478 1.00 10.00 C ATOM 0 H ILE A 23 11.344 -1.256 -2.242 1.00 10.00 H new ATOM 0 HA ILE A 23 13.974 -0.876 -3.482 1.00 10.00 H new ATOM 0 HB ILE A 23 11.786 0.956 -2.352 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.285 0.464 -5.297 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.429 -0.765 -4.387 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.797 2.705 -3.798 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.961 2.127 -2.583 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.084 1.570 -4.268 1.00 10.00 H new ATOM 0 HD11 ILE A 23 9.837 0.865 -5.372 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.791 0.944 -3.595 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.660 2.192 -4.518 1.00 10.00 H new ATOM 394 N VAL A 24 13.725 -0.359 -0.299 1.00 10.00 N ATOM 395 CA VAL A 24 14.548 -0.035 0.908 1.00 10.00 C ATOM 396 C VAL A 24 15.155 -1.321 1.488 1.00 10.00 C ATOM 397 O VAL A 24 16.178 -1.295 2.146 1.00 10.00 O ATOM 398 CB VAL A 24 13.568 0.604 1.901 1.00 10.00 C ATOM 399 CG1 VAL A 24 14.288 0.907 3.218 1.00 10.00 C ATOM 400 CG2 VAL A 24 13.022 1.910 1.316 1.00 10.00 C ATOM 0 H VAL A 24 12.798 -0.735 -0.100 1.00 10.00 H new ATOM 0 HA VAL A 24 15.379 0.633 0.680 1.00 10.00 H new ATOM 0 HB VAL A 24 12.747 -0.088 2.085 1.00 10.00 H new ATOM 0 HG11 VAL A 24 13.588 1.361 3.919 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.677 -0.019 3.641 1.00 10.00 H new ATOM 0 HG13 VAL A 24 15.112 1.595 3.032 1.00 10.00 H new ATOM 0 HG21 VAL A 24 12.326 2.362 2.023 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.847 2.597 1.128 1.00 10.00 H new ATOM 0 HG23 VAL A 24 12.504 1.701 0.380 1.00 10.00 H new ATOM 410 N LEU A 25 14.526 -2.441 1.244 1.00 10.00 N ATOM 411 CA LEU A 25 15.041 -3.741 1.769 1.00 10.00 C ATOM 412 C LEU A 25 16.127 -4.304 0.840 1.00 10.00 C ATOM 413 O LEU A 25 17.108 -4.861 1.297 1.00 10.00 O ATOM 414 CB LEU A 25 13.811 -4.660 1.796 1.00 10.00 C ATOM 415 CG LEU A 25 14.232 -6.111 2.051 1.00 10.00 C ATOM 416 CD1 LEU A 25 14.906 -6.224 3.420 1.00 10.00 C ATOM 417 CD2 LEU A 25 12.992 -7.009 2.020 1.00 10.00 C ATOM 0 H LEU A 25 13.668 -2.511 0.697 1.00 10.00 H new ATOM 0 HA LEU A 25 15.501 -3.642 2.752 1.00 10.00 H new ATOM 0 HB2 LEU A 25 13.122 -4.333 2.575 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.277 -4.591 0.848 1.00 10.00 H new ATOM 0 HG LEU A 25 14.935 -6.424 1.279 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.203 -7.258 3.595 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.788 -5.584 3.445 1.00 10.00 H new ATOM 0 HD13 LEU A 25 14.208 -5.911 4.196 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.287 -8.043 2.201 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.293 -6.690 2.793 1.00 10.00 H new ATOM 0 HD23 LEU A 25 12.513 -6.934 1.044 1.00 10.00 H new ATOM 429 N GLY A 26 15.961 -4.172 -0.455 1.00 10.00 N ATOM 430 CA GLY A 26 16.991 -4.711 -1.393 1.00 10.00 C ATOM 431 C GLY A 26 16.962 -3.932 -2.708 1.00 10.00 C ATOM 432 O GLY A 26 16.278 -4.306 -3.643 1.00 10.00 O ATOM 0 H GLY A 26 15.163 -3.718 -0.898 1.00 10.00 H new ATOM 0 HA2 GLY A 26 17.980 -4.639 -0.940 1.00 10.00 H new ATOM 0 HA3 GLY A 26 16.804 -5.768 -1.583 1.00 10.00 H new ATOM 436 N TRP A 27 17.704 -2.854 -2.790 1.00 10.00 N ATOM 437 CA TRP A 27 17.729 -2.046 -4.049 1.00 10.00 C ATOM 438 C TRP A 27 19.072 -1.315 -4.190 1.00 10.00 C ATOM 439 O TRP A 27 19.694 -0.952 -3.208 1.00 10.00 O ATOM 440 CB TRP A 27 16.583 -1.044 -3.900 1.00 10.00 C ATOM 441 CG TRP A 27 16.313 -0.389 -5.217 1.00 10.00 C ATOM 442 CD1 TRP A 27 16.679 0.871 -5.546 1.00 10.00 C ATOM 443 CD2 TRP A 27 15.631 -0.936 -6.382 1.00 10.00 C ATOM 444 NE1 TRP A 27 16.267 1.133 -6.839 1.00 10.00 N ATOM 445 CE2 TRP A 27 15.615 0.051 -7.397 1.00 10.00 C ATOM 446 CE3 TRP A 27 15.033 -2.179 -6.656 1.00 10.00 C ATOM 447 CZ2 TRP A 27 15.025 -0.189 -8.638 1.00 10.00 C ATOM 448 CZ3 TRP A 27 14.437 -2.422 -7.904 1.00 10.00 C ATOM 449 CH2 TRP A 27 14.434 -1.428 -8.894 1.00 10.00 C ATOM 0 H TRP A 27 18.294 -2.499 -2.038 1.00 10.00 H new ATOM 0 HA TRP A 27 17.615 -2.666 -4.938 1.00 10.00 H new ATOM 0 HB2 TRP A 27 15.686 -1.552 -3.545 1.00 10.00 H new ATOM 0 HB3 TRP A 27 16.839 -0.292 -3.154 1.00 10.00 H new ATOM 0 HD1 TRP A 27 17.207 1.560 -4.903 1.00 10.00 H new ATOM 0 HE1 TRP A 27 16.425 2.017 -7.322 1.00 10.00 H new ATOM 0 HE3 TRP A 27 15.032 -2.952 -5.902 1.00 10.00 H new ATOM 0 HZ2 TRP A 27 15.025 0.579 -9.397 1.00 10.00 H new ATOM 0 HZ3 TRP A 27 13.978 -3.379 -8.103 1.00 10.00 H new ATOM 0 HH2 TRP A 27 13.975 -1.621 -9.853 1.00 10.00 H new ATOM 460 N ALA A 28 19.515 -1.098 -5.410 1.00 10.00 N ATOM 461 CA ALA A 28 20.817 -0.388 -5.651 1.00 10.00 C ATOM 462 C ALA A 28 21.972 -1.098 -4.917 1.00 10.00 C ATOM 463 O ALA A 28 22.812 -0.412 -4.352 1.00 10.00 O ATOM 464 CB ALA A 28 20.604 1.034 -5.115 1.00 10.00 C ATOM 465 OXT ALA A 28 22.003 -2.318 -4.942 1.00 10.00 O ATOM 0 H ALA A 28 19.025 -1.386 -6.257 1.00 10.00 H new ATOM 0 HA ALA A 28 21.091 -0.381 -6.706 1.00 10.00 H new ATOM 0 HB1 ALA A 28 21.515 1.616 -5.256 1.00 10.00 H new ATOM 0 HB2 ALA A 28 19.784 1.507 -5.655 1.00 10.00 H new ATOM 0 HB3 ALA A 28 20.362 0.990 -4.053 1.00 10.00 H new TER 471 ALA A 28