USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 195 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= 0.95 K(o=2.1,f=-3.8) USER MOD Set 1.2: A 21 LYS NZ :NH3+ -163:sc= 1.13 (180deg=0) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 13 HIS : no HD1:sc= -0.233 X(o=-0.23,f=0) USER MOD Single : A 3 ASN : amide:sc= 0.104 X(o=0.1,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= -0.131 X(o=-0.13,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N ASN A 3 -19.556 -1.506 -2.480 1.00 10.00 N ATOM 22 CA ASN A 3 -18.071 -1.622 -2.670 1.00 10.00 C ATOM 23 C ASN A 3 -17.335 -0.549 -1.850 1.00 10.00 C ATOM 24 O ASN A 3 -16.381 0.050 -2.310 1.00 10.00 O ATOM 25 CB ASN A 3 -17.837 -1.416 -4.172 1.00 10.00 C ATOM 26 CG ASN A 3 -16.783 -2.409 -4.670 1.00 10.00 C ATOM 27 OD1 ASN A 3 -17.114 -3.410 -5.272 1.00 10.00 O ATOM 28 ND2 ASN A 3 -15.518 -2.174 -4.442 1.00 10.00 N ATOM 0 HA ASN A 3 -17.692 -2.586 -2.331 1.00 10.00 H new ATOM 0 HB2 ASN A 3 -18.770 -1.556 -4.718 1.00 10.00 H new ATOM 0 HB3 ASN A 3 -17.507 -0.395 -4.362 1.00 10.00 H new ATOM 0 HD21 ASN A 3 -14.810 -2.831 -4.770 1.00 10.00 H new ATOM 0 HD22 ASN A 3 -15.238 -1.333 -3.936 1.00 10.00 H new ATOM 35 N TYR A 4 -17.773 -0.307 -0.638 1.00 10.00 N ATOM 36 CA TYR A 4 -17.103 0.724 0.211 1.00 10.00 C ATOM 37 C TYR A 4 -16.411 0.064 1.411 1.00 10.00 C ATOM 38 O TYR A 4 -16.650 -1.089 1.716 1.00 10.00 O ATOM 39 CB TYR A 4 -18.231 1.650 0.676 1.00 10.00 C ATOM 40 CG TYR A 4 -17.638 2.889 1.302 1.00 10.00 C ATOM 41 CD1 TYR A 4 -16.872 3.768 0.526 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.843 3.154 2.661 1.00 10.00 C ATOM 43 CE1 TYR A 4 -16.313 4.910 1.108 1.00 10.00 C ATOM 44 CE2 TYR A 4 -17.283 4.295 3.244 1.00 10.00 C ATOM 45 CZ TYR A 4 -16.518 5.174 2.467 1.00 10.00 C ATOM 46 OH TYR A 4 -15.965 6.298 3.042 1.00 10.00 O ATOM 0 H TYR A 4 -18.565 -0.779 -0.202 1.00 10.00 H new ATOM 0 HA TYR A 4 -16.330 1.267 -0.334 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.863 1.923 -0.169 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.866 1.134 1.396 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -16.713 3.564 -0.523 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -18.434 2.477 3.260 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -15.723 5.588 0.509 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -17.440 4.498 4.293 1.00 10.00 H new ATOM 0 HH TYR A 4 -16.205 6.331 3.992 1.00 10.00 H new ATOM 56 N VAL A 5 -15.545 0.799 2.082 1.00 10.00 N ATOM 57 CA VAL A 5 -14.796 0.263 3.276 1.00 10.00 C ATOM 58 C VAL A 5 -13.706 -0.744 2.858 1.00 10.00 C ATOM 59 O VAL A 5 -12.869 -1.117 3.658 1.00 10.00 O ATOM 60 CB VAL A 5 -15.837 -0.407 4.188 1.00 10.00 C ATOM 61 CG1 VAL A 5 -15.198 -0.736 5.539 1.00 10.00 C ATOM 62 CG2 VAL A 5 -17.022 0.540 4.414 1.00 10.00 C ATOM 0 H VAL A 5 -15.322 1.766 1.848 1.00 10.00 H new ATOM 0 HA VAL A 5 -14.281 1.072 3.794 1.00 10.00 H new ATOM 0 HB VAL A 5 -16.188 -1.322 3.711 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.937 -1.211 6.185 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.358 -1.414 5.389 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -14.844 0.182 6.007 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -17.755 0.058 5.061 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -16.670 1.458 4.885 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -17.485 0.779 3.456 1.00 10.00 H new ATOM 72 N LEU A 6 -13.698 -1.174 1.620 1.00 10.00 N ATOM 73 CA LEU A 6 -12.651 -2.137 1.161 1.00 10.00 C ATOM 74 C LEU A 6 -11.573 -1.385 0.378 1.00 10.00 C ATOM 75 O LEU A 6 -10.390 -1.559 0.605 1.00 10.00 O ATOM 76 CB LEU A 6 -13.386 -3.132 0.254 1.00 10.00 C ATOM 77 CG LEU A 6 -12.691 -4.495 0.318 1.00 10.00 C ATOM 78 CD1 LEU A 6 -13.295 -5.326 1.453 1.00 10.00 C ATOM 79 CD2 LEU A 6 -12.885 -5.232 -1.011 1.00 10.00 C ATOM 0 H LEU A 6 -14.373 -0.899 0.907 1.00 10.00 H new ATOM 0 HA LEU A 6 -12.157 -2.644 1.990 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -14.425 -3.227 0.569 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -13.396 -2.765 -0.772 1.00 10.00 H new ATOM 0 HG LEU A 6 -11.626 -4.349 0.501 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -12.799 -6.296 1.497 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -13.156 -4.804 2.400 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -14.360 -5.471 1.271 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -12.390 -6.202 -0.965 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -13.950 -5.376 -1.195 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -12.454 -4.643 -1.820 1.00 10.00 H new ATOM 91 N ASP A 7 -11.984 -0.545 -0.537 1.00 10.00 N ATOM 92 CA ASP A 7 -11.005 0.244 -1.349 1.00 10.00 C ATOM 93 C ASP A 7 -10.230 1.218 -0.451 1.00 10.00 C ATOM 94 O ASP A 7 -9.060 1.473 -0.669 1.00 10.00 O ATOM 95 CB ASP A 7 -11.855 1.015 -2.367 1.00 10.00 C ATOM 96 CG ASP A 7 -12.369 0.056 -3.446 1.00 10.00 C ATOM 97 OD1 ASP A 7 -13.250 -0.731 -3.142 1.00 10.00 O ATOM 98 OD2 ASP A 7 -11.873 0.128 -4.557 1.00 10.00 O ATOM 0 H ASP A 7 -12.964 -0.370 -0.759 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.268 -0.395 -1.835 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -12.695 1.495 -1.864 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -11.262 1.807 -2.824 1.00 10.00 H new ATOM 103 N LEU A 8 -10.871 1.756 0.562 1.00 10.00 N ATOM 104 CA LEU A 8 -10.171 2.708 1.483 1.00 10.00 C ATOM 105 C LEU A 8 -9.040 1.986 2.227 1.00 10.00 C ATOM 106 O LEU A 8 -7.964 2.525 2.408 1.00 10.00 O ATOM 107 CB LEU A 8 -11.249 3.181 2.470 1.00 10.00 C ATOM 108 CG LEU A 8 -11.807 4.544 2.035 1.00 10.00 C ATOM 109 CD1 LEU A 8 -10.693 5.593 2.066 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.375 4.445 0.615 1.00 10.00 C ATOM 0 H LEU A 8 -11.849 1.576 0.790 1.00 10.00 H new ATOM 0 HA LEU A 8 -9.719 3.543 0.947 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.055 2.449 2.518 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -10.827 3.256 3.472 1.00 10.00 H new ATOM 0 HG LEU A 8 -12.601 4.838 2.721 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -11.094 6.558 1.757 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -10.296 5.672 3.078 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -9.895 5.296 1.385 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.769 5.415 0.312 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -11.585 4.144 -0.073 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -13.176 3.706 0.594 1.00 10.00 H new ATOM 122 N ILE A 9 -9.276 0.766 2.647 1.00 10.00 N ATOM 123 CA ILE A 9 -8.216 -0.003 3.368 1.00 10.00 C ATOM 124 C ILE A 9 -7.071 -0.342 2.404 1.00 10.00 C ATOM 125 O ILE A 9 -5.918 -0.362 2.790 1.00 10.00 O ATOM 126 CB ILE A 9 -8.912 -1.276 3.873 1.00 10.00 C ATOM 127 CG1 ILE A 9 -9.984 -0.905 4.910 1.00 10.00 C ATOM 128 CG2 ILE A 9 -7.885 -2.211 4.520 1.00 10.00 C ATOM 129 CD1 ILE A 9 -9.350 -0.127 6.069 1.00 10.00 C ATOM 0 H ILE A 9 -10.158 0.270 2.521 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.778 0.561 4.192 1.00 10.00 H new ATOM 0 HB ILE A 9 -9.380 -1.781 3.028 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -10.762 -0.303 4.441 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -10.464 -1.808 5.287 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -8.386 -3.111 4.876 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -7.127 -2.483 3.785 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -7.410 -1.704 5.360 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -10.119 0.131 6.798 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -8.588 -0.743 6.547 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.892 0.785 5.687 1.00 10.00 H new ATOM 141 N TYR A 10 -7.374 -0.593 1.149 1.00 10.00 N ATOM 142 CA TYR A 10 -6.286 -0.908 0.176 1.00 10.00 C ATOM 143 C TYR A 10 -5.503 0.365 -0.170 1.00 10.00 C ATOM 144 O TYR A 10 -4.345 0.301 -0.537 1.00 10.00 O ATOM 145 CB TYR A 10 -6.967 -1.485 -1.065 1.00 10.00 C ATOM 146 CG TYR A 10 -6.017 -2.460 -1.717 1.00 10.00 C ATOM 147 CD1 TYR A 10 -5.992 -3.796 -1.301 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.147 -2.024 -2.723 1.00 10.00 C ATOM 149 CE1 TYR A 10 -5.099 -4.697 -1.892 1.00 10.00 C ATOM 150 CE2 TYR A 10 -4.253 -2.923 -3.313 1.00 10.00 C ATOM 151 CZ TYR A 10 -4.229 -4.260 -2.898 1.00 10.00 C ATOM 152 OH TYR A 10 -3.346 -5.146 -3.482 1.00 10.00 O ATOM 0 H TYR A 10 -8.318 -0.593 0.764 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.573 -1.621 0.590 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -7.895 -1.986 -0.790 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.229 -0.687 -1.760 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -6.662 -4.132 -0.524 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.166 -0.993 -3.044 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -5.081 -5.728 -1.572 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -3.581 -2.586 -4.089 1.00 10.00 H new ATOM 0 HH TYR A 10 -2.816 -4.680 -4.162 1.00 10.00 H new ATOM 162 N SER A 11 -6.112 1.524 -0.029 1.00 10.00 N ATOM 163 CA SER A 11 -5.377 2.795 -0.315 1.00 10.00 C ATOM 164 C SER A 11 -4.102 2.823 0.540 1.00 10.00 C ATOM 165 O SER A 11 -3.057 3.277 0.110 1.00 10.00 O ATOM 166 CB SER A 11 -6.338 3.917 0.088 1.00 10.00 C ATOM 167 OG SER A 11 -5.752 5.177 -0.214 1.00 10.00 O ATOM 0 H SER A 11 -7.080 1.640 0.270 1.00 10.00 H new ATOM 0 HA SER A 11 -5.079 2.897 -1.359 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.284 3.808 -0.443 1.00 10.00 H new ATOM 0 HB3 SER A 11 -6.561 3.854 1.153 1.00 10.00 H new ATOM 0 HG SER A 11 -6.368 5.894 0.043 1.00 10.00 H new ATOM 173 N LEU A 12 -4.184 2.296 1.739 1.00 10.00 N ATOM 174 CA LEU A 12 -2.988 2.235 2.628 1.00 10.00 C ATOM 175 C LEU A 12 -2.119 1.034 2.228 1.00 10.00 C ATOM 176 O LEU A 12 -0.908 1.071 2.328 1.00 10.00 O ATOM 177 CB LEU A 12 -3.553 2.048 4.040 1.00 10.00 C ATOM 178 CG LEU A 12 -2.469 2.357 5.075 1.00 10.00 C ATOM 179 CD1 LEU A 12 -2.348 3.872 5.256 1.00 10.00 C ATOM 180 CD2 LEU A 12 -2.844 1.711 6.411 1.00 10.00 C ATOM 0 H LEU A 12 -5.036 1.904 2.139 1.00 10.00 H new ATOM 0 HA LEU A 12 -2.364 3.126 2.561 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -4.410 2.705 4.189 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -3.910 1.026 4.167 1.00 10.00 H new ATOM 0 HG LEU A 12 -1.515 1.958 4.731 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -1.576 4.090 5.994 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -2.081 4.332 4.304 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.301 4.275 5.599 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -2.073 1.930 7.150 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -3.799 2.111 6.753 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -2.928 0.632 6.283 1.00 10.00 H new ATOM 192 N HIS A 13 -2.746 -0.025 1.768 1.00 10.00 N ATOM 193 CA HIS A 13 -1.995 -1.250 1.340 1.00 10.00 C ATOM 194 C HIS A 13 -0.929 -0.894 0.295 1.00 10.00 C ATOM 195 O HIS A 13 0.194 -1.357 0.367 1.00 10.00 O ATOM 196 CB HIS A 13 -3.057 -2.169 0.727 1.00 10.00 C ATOM 197 CG HIS A 13 -2.453 -3.513 0.432 1.00 10.00 C ATOM 198 ND1 HIS A 13 -2.494 -4.559 1.340 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.788 -3.998 -0.667 1.00 10.00 C ATOM 200 CE1 HIS A 13 -1.872 -5.610 0.777 1.00 10.00 C ATOM 201 NE2 HIS A 13 -1.422 -5.322 -0.448 1.00 10.00 N ATOM 0 H HIS A 13 -3.759 -0.093 1.670 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.472 -1.720 2.173 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.897 -2.279 1.413 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -3.450 -1.727 -0.189 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.580 -3.436 -1.566 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -1.751 -6.570 1.257 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -0.919 -5.940 -1.085 1.00 10.00 H new ATOM 209 N LYS A 14 -1.270 -0.075 -0.670 1.00 10.00 N ATOM 210 CA LYS A 14 -0.272 0.312 -1.717 1.00 10.00 C ATOM 211 C LYS A 14 0.834 1.172 -1.101 1.00 10.00 C ATOM 212 O LYS A 14 1.995 1.036 -1.439 1.00 10.00 O ATOM 213 CB LYS A 14 -1.062 1.105 -2.764 1.00 10.00 C ATOM 214 CG LYS A 14 -1.240 0.252 -4.023 1.00 10.00 C ATOM 215 CD LYS A 14 -0.031 0.441 -4.945 1.00 10.00 C ATOM 216 CE LYS A 14 0.146 -0.803 -5.824 1.00 10.00 C ATOM 217 NZ LYS A 14 -0.665 -0.539 -7.049 1.00 10.00 N ATOM 0 H LYS A 14 -2.195 0.342 -0.778 1.00 10.00 H new ATOM 0 HA LYS A 14 0.214 -0.557 -2.160 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.035 1.388 -2.363 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -0.537 2.028 -3.009 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -1.343 -0.799 -3.752 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.155 0.538 -4.542 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.172 1.323 -5.570 1.00 10.00 H new ATOM 0 HD3 LYS A 14 0.868 0.611 -4.352 1.00 10.00 H new ATOM 0 HE2 LYS A 14 1.195 -0.962 -6.074 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -0.199 -1.700 -5.310 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -0.590 -1.350 -7.696 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.661 -0.399 -6.783 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -0.310 0.316 -7.523 1.00 10.00 H new ATOM 231 N GLN A 15 0.481 2.041 -0.188 1.00 10.00 N ATOM 232 CA GLN A 15 1.510 2.904 0.475 1.00 10.00 C ATOM 233 C GLN A 15 2.552 2.023 1.176 1.00 10.00 C ATOM 234 O GLN A 15 3.732 2.316 1.168 1.00 10.00 O ATOM 235 CB GLN A 15 0.737 3.746 1.499 1.00 10.00 C ATOM 236 CG GLN A 15 0.958 5.236 1.217 1.00 10.00 C ATOM 237 CD GLN A 15 0.065 5.681 0.056 1.00 10.00 C ATOM 238 OE1 GLN A 15 -1.027 6.174 0.267 1.00 10.00 O ATOM 239 NE2 GLN A 15 0.485 5.530 -1.172 1.00 10.00 N ATOM 0 H GLN A 15 -0.477 2.192 0.129 1.00 10.00 H new ATOM 0 HA GLN A 15 2.044 3.533 -0.237 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.326 3.511 1.449 1.00 10.00 H new ATOM 0 HB3 GLN A 15 1.070 3.504 2.508 1.00 10.00 H new ATOM 0 HG2 GLN A 15 0.731 5.822 2.108 1.00 10.00 H new ATOM 0 HG3 GLN A 15 2.005 5.418 0.974 1.00 10.00 H new ATOM 0 HE21 GLN A 15 1.400 5.117 -1.351 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -0.102 5.825 -1.952 1.00 10.00 H new ATOM 248 N ILE A 16 2.121 0.935 1.769 1.00 10.00 N ATOM 249 CA ILE A 16 3.080 0.016 2.458 1.00 10.00 C ATOM 250 C ILE A 16 3.866 -0.784 1.414 1.00 10.00 C ATOM 251 O ILE A 16 5.051 -1.018 1.558 1.00 10.00 O ATOM 252 CB ILE A 16 2.208 -0.917 3.310 1.00 10.00 C ATOM 253 CG1 ILE A 16 1.454 -0.101 4.367 1.00 10.00 C ATOM 254 CG2 ILE A 16 3.091 -1.955 4.009 1.00 10.00 C ATOM 255 CD1 ILE A 16 0.111 -0.770 4.664 1.00 10.00 C ATOM 0 H ILE A 16 1.144 0.644 1.805 1.00 10.00 H new ATOM 0 HA ILE A 16 3.805 0.553 3.069 1.00 10.00 H new ATOM 0 HB ILE A 16 1.492 -1.424 2.662 1.00 10.00 H new ATOM 0 HG12 ILE A 16 2.047 -0.031 5.279 1.00 10.00 H new ATOM 0 HG13 ILE A 16 1.295 0.917 4.011 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.468 -2.615 4.613 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.624 -2.542 3.261 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.810 -1.447 4.651 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -0.426 -0.191 5.415 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.482 -0.817 3.751 1.00 10.00 H new ATOM 0 HD13 ILE A 16 0.282 -1.779 5.038 1.00 10.00 H new ATOM 267 N ASN A 17 3.206 -1.199 0.362 1.00 10.00 N ATOM 268 CA ASN A 17 3.895 -1.986 -0.709 1.00 10.00 C ATOM 269 C ASN A 17 4.928 -1.115 -1.436 1.00 10.00 C ATOM 270 O ASN A 17 6.063 -1.512 -1.619 1.00 10.00 O ATOM 271 CB ASN A 17 2.780 -2.413 -1.669 1.00 10.00 C ATOM 272 CG ASN A 17 3.263 -3.585 -2.525 1.00 10.00 C ATOM 273 OD1 ASN A 17 3.981 -3.395 -3.487 1.00 10.00 O ATOM 274 ND2 ASN A 17 2.901 -4.799 -2.212 1.00 10.00 N ATOM 0 H ASN A 17 2.214 -1.026 0.197 1.00 10.00 H new ATOM 0 HA ASN A 17 4.436 -2.842 -0.305 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.892 -2.702 -1.106 1.00 10.00 H new ATOM 0 HB3 ASN A 17 2.495 -1.576 -2.307 1.00 10.00 H new ATOM 0 HD21 ASN A 17 3.221 -5.588 -2.775 1.00 10.00 H new ATOM 0 HD22 ASN A 17 2.298 -4.959 -1.405 1.00 10.00 H new ATOM 281 N ARG A 18 4.542 0.070 -1.847 1.00 10.00 N ATOM 282 CA ARG A 18 5.500 0.974 -2.559 1.00 10.00 C ATOM 283 C ARG A 18 6.501 1.581 -1.565 1.00 10.00 C ATOM 284 O ARG A 18 7.631 1.872 -1.915 1.00 10.00 O ATOM 285 CB ARG A 18 4.630 2.070 -3.185 1.00 10.00 C ATOM 286 CG ARG A 18 5.150 2.400 -4.587 1.00 10.00 C ATOM 287 CD ARG A 18 5.298 3.917 -4.738 1.00 10.00 C ATOM 288 NE ARG A 18 6.659 4.229 -4.213 1.00 10.00 N ATOM 289 CZ ARG A 18 7.603 4.610 -5.032 1.00 10.00 C ATOM 290 NH1 ARG A 18 7.551 5.794 -5.584 1.00 10.00 N ATOM 291 NH2 ARG A 18 8.599 3.806 -5.298 1.00 10.00 N ATOM 0 H ARG A 18 3.604 0.450 -1.720 1.00 10.00 H new ATOM 0 HA ARG A 18 6.084 0.442 -3.310 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.593 1.739 -3.239 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.647 2.963 -2.560 1.00 10.00 H new ATOM 0 HG2 ARG A 18 6.111 1.913 -4.753 1.00 10.00 H new ATOM 0 HG3 ARG A 18 4.463 2.015 -5.340 1.00 10.00 H new ATOM 0 HD2 ARG A 18 5.198 4.221 -5.780 1.00 10.00 H new ATOM 0 HD3 ARG A 18 4.528 4.446 -4.176 1.00 10.00 H new ATOM 0 HE ARG A 18 6.853 4.145 -3.215 1.00 10.00 H new ATOM 0 HH11 ARG A 18 6.773 6.420 -5.375 1.00 10.00 H new ATOM 0 HH12 ARG A 18 8.288 6.091 -6.223 1.00 10.00 H new ATOM 0 HH21 ARG A 18 8.638 2.883 -4.866 1.00 10.00 H new ATOM 0 HH22 ARG A 18 9.337 4.102 -5.937 1.00 10.00 H new ATOM 305 N GLY A 19 6.096 1.774 -0.331 1.00 10.00 N ATOM 306 CA GLY A 19 7.021 2.356 0.687 1.00 10.00 C ATOM 307 C GLY A 19 8.149 1.362 0.978 1.00 10.00 C ATOM 308 O GLY A 19 9.302 1.736 1.095 1.00 10.00 O ATOM 0 H GLY A 19 5.162 1.552 0.013 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.435 3.296 0.323 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.475 2.582 1.603 1.00 10.00 H new ATOM 312 N LEU A 20 7.827 0.095 1.081 1.00 10.00 N ATOM 313 CA LEU A 20 8.878 -0.931 1.352 1.00 10.00 C ATOM 314 C LEU A 20 9.318 -1.581 0.034 1.00 10.00 C ATOM 315 O LEU A 20 9.351 -2.790 -0.097 1.00 10.00 O ATOM 316 CB LEU A 20 8.210 -1.955 2.275 1.00 10.00 C ATOM 317 CG LEU A 20 8.163 -1.403 3.702 1.00 10.00 C ATOM 318 CD1 LEU A 20 6.720 -1.053 4.072 1.00 10.00 C ATOM 319 CD2 LEU A 20 8.696 -2.458 4.674 1.00 10.00 C ATOM 0 H LEU A 20 6.880 -0.272 0.989 1.00 10.00 H new ATOM 0 HA LEU A 20 9.771 -0.507 1.811 1.00 10.00 H new ATOM 0 HB2 LEU A 20 7.201 -2.172 1.925 1.00 10.00 H new ATOM 0 HB3 LEU A 20 8.764 -2.894 2.255 1.00 10.00 H new ATOM 0 HG LEU A 20 8.779 -0.506 3.762 1.00 10.00 H new ATOM 0 HD11 LEU A 20 6.690 -0.660 5.088 1.00 10.00 H new ATOM 0 HD12 LEU A 20 6.339 -0.301 3.381 1.00 10.00 H new ATOM 0 HD13 LEU A 20 6.101 -1.948 4.011 1.00 10.00 H new ATOM 0 HD21 LEU A 20 8.663 -2.066 5.691 1.00 10.00 H new ATOM 0 HD22 LEU A 20 8.080 -3.355 4.611 1.00 10.00 H new ATOM 0 HD23 LEU A 20 9.725 -2.706 4.414 1.00 10.00 H new ATOM 331 N LYS A 21 9.658 -0.777 -0.941 1.00 10.00 N ATOM 332 CA LYS A 21 10.100 -1.326 -2.258 1.00 10.00 C ATOM 333 C LYS A 21 11.283 -0.514 -2.793 1.00 10.00 C ATOM 334 O LYS A 21 12.334 -1.053 -3.081 1.00 10.00 O ATOM 335 CB LYS A 21 8.883 -1.183 -3.178 1.00 10.00 C ATOM 336 CG LYS A 21 9.076 -2.049 -4.427 1.00 10.00 C ATOM 337 CD LYS A 21 7.724 -2.274 -5.112 1.00 10.00 C ATOM 338 CE LYS A 21 7.409 -3.774 -5.152 1.00 10.00 C ATOM 339 NZ LYS A 21 6.681 -4.055 -3.880 1.00 10.00 N ATOM 0 H LYS A 21 9.648 0.241 -0.881 1.00 10.00 H new ATOM 0 HA LYS A 21 10.432 -2.362 -2.187 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.978 -1.485 -2.650 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.752 -0.139 -3.464 1.00 10.00 H new ATOM 0 HG2 LYS A 21 9.767 -1.563 -5.115 1.00 10.00 H new ATOM 0 HG3 LYS A 21 9.520 -3.006 -4.153 1.00 10.00 H new ATOM 0 HD2 LYS A 21 6.940 -1.742 -4.574 1.00 10.00 H new ATOM 0 HD3 LYS A 21 7.746 -1.870 -6.124 1.00 10.00 H new ATOM 0 HE2 LYS A 21 6.798 -4.025 -6.019 1.00 10.00 H new ATOM 0 HE3 LYS A 21 8.321 -4.366 -5.223 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 6.686 -5.079 -3.696 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.150 -3.560 -3.095 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 5.699 -3.722 -3.961 1.00 10.00 H new ATOM 353 N LYS A 22 11.123 0.780 -2.924 1.00 10.00 N ATOM 354 CA LYS A 22 12.246 1.627 -3.439 1.00 10.00 C ATOM 355 C LYS A 22 13.372 1.723 -2.396 1.00 10.00 C ATOM 356 O LYS A 22 14.536 1.780 -2.740 1.00 10.00 O ATOM 357 CB LYS A 22 11.633 3.007 -3.726 1.00 10.00 C ATOM 358 CG LYS A 22 11.124 3.650 -2.429 1.00 10.00 C ATOM 359 CD LYS A 22 10.317 4.908 -2.766 1.00 10.00 C ATOM 360 CE LYS A 22 10.949 6.126 -2.083 1.00 10.00 C ATOM 361 NZ LYS A 22 10.218 6.272 -0.791 1.00 10.00 N ATOM 0 H LYS A 22 10.267 1.286 -2.698 1.00 10.00 H new ATOM 0 HA LYS A 22 12.694 1.202 -4.337 1.00 10.00 H new ATOM 0 HB2 LYS A 22 12.378 3.653 -4.191 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.812 2.906 -4.435 1.00 10.00 H new ATOM 0 HG2 LYS A 22 10.503 2.943 -1.879 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.964 3.906 -1.783 1.00 10.00 H new ATOM 0 HD2 LYS A 22 10.291 5.057 -3.845 1.00 10.00 H new ATOM 0 HD3 LYS A 22 9.285 4.789 -2.436 1.00 10.00 H new ATOM 0 HE2 LYS A 22 12.016 5.975 -1.917 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.845 7.020 -2.698 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.597 7.087 -0.268 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 9.206 6.422 -0.980 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 10.340 5.409 -0.223 1.00 10.00 H new ATOM 375 N ILE A 23 13.034 1.725 -1.129 1.00 10.00 N ATOM 376 CA ILE A 23 14.084 1.796 -0.068 1.00 10.00 C ATOM 377 C ILE A 23 14.500 0.374 0.332 1.00 10.00 C ATOM 378 O ILE A 23 15.659 0.107 0.588 1.00 10.00 O ATOM 379 CB ILE A 23 13.425 2.530 1.110 1.00 10.00 C ATOM 380 CG1 ILE A 23 13.279 4.017 0.766 1.00 10.00 C ATOM 381 CG2 ILE A 23 14.293 2.388 2.365 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.280 4.670 1.725 1.00 10.00 C ATOM 0 H ILE A 23 12.075 1.680 -0.785 1.00 10.00 H new ATOM 0 HA ILE A 23 14.983 2.315 -0.400 1.00 10.00 H new ATOM 0 HB ILE A 23 12.444 2.094 1.298 1.00 10.00 H new ATOM 0 HG12 ILE A 23 14.246 4.514 0.838 1.00 10.00 H new ATOM 0 HG13 ILE A 23 12.938 4.131 -0.263 1.00 10.00 H new ATOM 0 HG21 ILE A 23 13.819 2.911 3.196 1.00 10.00 H new ATOM 0 HG22 ILE A 23 14.401 1.333 2.615 1.00 10.00 H new ATOM 0 HG23 ILE A 23 15.276 2.819 2.178 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.177 5.727 1.479 1.00 10.00 H new ATOM 0 HD12 ILE A 23 11.311 4.180 1.630 1.00 10.00 H new ATOM 0 HD13 ILE A 23 12.639 4.569 2.749 1.00 10.00 H new