USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 HIS : no HD1:sc= 0 X(o=-0.11,f=-0.12) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.106 K(o=-0.11,f=-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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.0395 X(o=-0.04,f=-0.31) 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 35 N TYR A 4 -16.580 3.143 2.416 1.00 10.00 N ATOM 36 CA TYR A 4 -16.260 1.755 1.959 1.00 10.00 C ATOM 37 C TYR A 4 -14.971 1.750 1.128 1.00 10.00 C ATOM 38 O TYR A 4 -14.063 0.983 1.385 1.00 10.00 O ATOM 39 CB TYR A 4 -17.457 1.331 1.102 1.00 10.00 C ATOM 40 CG TYR A 4 -17.640 -0.164 1.200 1.00 10.00 C ATOM 41 CD1 TYR A 4 -16.895 -1.017 0.375 1.00 10.00 C ATOM 42 CD2 TYR A 4 -18.554 -0.699 2.116 1.00 10.00 C ATOM 43 CE1 TYR A 4 -17.064 -2.402 0.467 1.00 10.00 C ATOM 44 CE2 TYR A 4 -18.723 -2.085 2.207 1.00 10.00 C ATOM 45 CZ TYR A 4 -17.978 -2.936 1.384 1.00 10.00 C ATOM 46 OH TYR A 4 -18.144 -4.303 1.474 1.00 10.00 O ATOM 0 HA TYR A 4 -16.097 1.075 2.795 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -18.359 1.842 1.440 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -17.296 1.621 0.064 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -16.190 -0.605 -0.332 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -19.128 -0.042 2.752 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -16.490 -3.060 -0.169 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -19.429 -2.498 2.913 1.00 10.00 H new ATOM 0 HH TYR A 4 -18.814 -4.507 2.159 1.00 10.00 H new ATOM 56 N VAL A 5 -14.886 2.603 0.134 1.00 10.00 N ATOM 57 CA VAL A 5 -13.652 2.651 -0.717 1.00 10.00 C ATOM 58 C VAL A 5 -12.432 3.027 0.136 1.00 10.00 C ATOM 59 O VAL A 5 -11.350 2.515 -0.072 1.00 10.00 O ATOM 60 CB VAL A 5 -13.915 3.713 -1.799 1.00 10.00 C ATOM 61 CG1 VAL A 5 -15.159 3.334 -2.608 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.129 5.088 -1.153 1.00 10.00 C ATOM 0 H VAL A 5 -15.616 3.267 -0.125 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.438 1.682 -1.168 1.00 10.00 H new ATOM 0 HB VAL A 5 -13.049 3.759 -2.460 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.340 4.090 -3.372 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -15.002 2.366 -3.084 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -16.021 3.276 -1.944 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.314 5.830 -1.930 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.986 5.045 -0.481 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.239 5.367 -0.589 1.00 10.00 H new ATOM 72 N LEU A 6 -12.599 3.903 1.104 1.00 10.00 N ATOM 73 CA LEU A 6 -11.445 4.292 1.977 1.00 10.00 C ATOM 74 C LEU A 6 -10.876 3.045 2.656 1.00 10.00 C ATOM 75 O LEU A 6 -9.676 2.876 2.756 1.00 10.00 O ATOM 76 CB LEU A 6 -12.021 5.262 3.015 1.00 10.00 C ATOM 77 CG LEU A 6 -11.038 6.414 3.243 1.00 10.00 C ATOM 78 CD1 LEU A 6 -11.807 7.661 3.684 1.00 10.00 C ATOM 79 CD2 LEU A 6 -10.036 6.023 4.332 1.00 10.00 C ATOM 0 H LEU A 6 -13.482 4.363 1.325 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.635 4.755 1.413 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.979 5.651 2.671 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -12.207 4.739 3.953 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.504 6.624 2.316 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.108 8.481 3.846 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.521 7.941 2.910 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -12.341 7.450 4.611 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -9.336 6.843 4.494 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -10.570 5.813 5.259 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -9.487 5.134 4.020 1.00 10.00 H new ATOM 91 N ASP A 7 -11.733 2.157 3.094 1.00 10.00 N ATOM 92 CA ASP A 7 -11.247 0.901 3.733 1.00 10.00 C ATOM 93 C ASP A 7 -10.546 0.049 2.673 1.00 10.00 C ATOM 94 O ASP A 7 -9.511 -0.531 2.920 1.00 10.00 O ATOM 95 CB ASP A 7 -12.504 0.194 4.252 1.00 10.00 C ATOM 96 CG ASP A 7 -12.282 -0.245 5.700 1.00 10.00 C ATOM 97 OD1 ASP A 7 -11.726 -1.313 5.897 1.00 10.00 O ATOM 98 OD2 ASP A 7 -12.672 0.495 6.588 1.00 10.00 O ATOM 0 H ASP A 7 -12.747 2.249 3.036 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.537 1.082 4.540 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.362 0.864 4.191 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -12.731 -0.671 3.629 1.00 10.00 H new ATOM 103 N LEU A 8 -11.107 -0.010 1.487 1.00 10.00 N ATOM 104 CA LEU A 8 -10.487 -0.809 0.381 1.00 10.00 C ATOM 105 C LEU A 8 -9.132 -0.217 -0.031 1.00 10.00 C ATOM 106 O LEU A 8 -8.246 -0.938 -0.452 1.00 10.00 O ATOM 107 CB LEU A 8 -11.484 -0.730 -0.776 1.00 10.00 C ATOM 108 CG LEU A 8 -12.005 -2.136 -1.083 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.414 -2.296 -0.507 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.045 -2.346 -2.599 1.00 10.00 C ATOM 0 H LEU A 8 -11.974 0.465 1.237 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.293 -1.838 0.685 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.312 -0.071 -0.515 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.004 -0.306 -1.658 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.343 -2.875 -0.632 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -13.785 -3.297 -0.726 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.385 -2.148 0.572 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.077 -1.557 -0.957 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.416 -3.347 -2.818 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.706 -1.607 -3.051 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.041 -2.233 -3.009 1.00 10.00 H new ATOM 122 N ILE A 9 -8.959 1.082 0.096 1.00 10.00 N ATOM 123 CA ILE A 9 -7.646 1.709 -0.275 1.00 10.00 C ATOM 124 C ILE A 9 -6.500 0.964 0.430 1.00 10.00 C ATOM 125 O ILE A 9 -5.391 0.905 -0.066 1.00 10.00 O ATOM 126 CB ILE A 9 -7.731 3.166 0.205 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.650 3.961 -0.731 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.336 3.803 0.196 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.960 5.326 -0.113 1.00 10.00 C ATOM 0 H ILE A 9 -9.667 1.731 0.439 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.452 1.660 -1.346 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.130 3.182 1.219 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.172 4.091 -1.702 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.575 3.410 -0.902 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.405 4.836 0.538 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.677 3.245 0.860 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.933 3.782 -0.817 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.613 5.888 -0.781 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -9.456 5.186 0.847 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -8.032 5.878 0.035 1.00 10.00 H new ATOM 141 N TYR A 10 -6.776 0.383 1.575 1.00 10.00 N ATOM 142 CA TYR A 10 -5.725 -0.386 2.317 1.00 10.00 C ATOM 143 C TYR A 10 -5.151 -1.490 1.412 1.00 10.00 C ATOM 144 O TYR A 10 -3.962 -1.751 1.417 1.00 10.00 O ATOM 145 CB TYR A 10 -6.450 -0.967 3.554 1.00 10.00 C ATOM 146 CG TYR A 10 -6.693 -2.463 3.413 1.00 10.00 C ATOM 147 CD1 TYR A 10 -7.838 -2.935 2.752 1.00 10.00 C ATOM 148 CD2 TYR A 10 -5.776 -3.374 3.952 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.061 -4.311 2.630 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.002 -4.751 3.831 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.144 -5.220 3.170 1.00 10.00 C ATOM 152 OH TYR A 10 -7.367 -6.578 3.052 1.00 10.00 O ATOM 0 H TYR A 10 -7.689 0.409 2.029 1.00 10.00 H new ATOM 0 HA TYR A 10 -4.878 0.230 2.618 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -5.854 -0.778 4.447 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.402 -0.455 3.691 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.548 -2.235 2.337 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -4.894 -3.015 4.461 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -8.941 -4.672 2.119 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.294 -5.452 4.248 1.00 10.00 H new ATOM 0 HH TYR A 10 -6.634 -7.068 3.480 1.00 10.00 H new ATOM 162 N SER A 11 -5.990 -2.118 0.621 1.00 10.00 N ATOM 163 CA SER A 11 -5.506 -3.185 -0.306 1.00 10.00 C ATOM 164 C SER A 11 -4.762 -2.527 -1.474 1.00 10.00 C ATOM 165 O SER A 11 -3.725 -2.995 -1.904 1.00 10.00 O ATOM 166 CB SER A 11 -6.772 -3.901 -0.790 1.00 10.00 C ATOM 167 OG SER A 11 -6.420 -5.169 -1.337 1.00 10.00 O ATOM 0 H SER A 11 -6.993 -1.935 0.580 1.00 10.00 H new ATOM 0 HA SER A 11 -4.818 -3.885 0.167 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.469 -4.031 0.038 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.280 -3.297 -1.542 1.00 10.00 H new ATOM 0 HG SER A 11 -7.229 -5.628 -1.645 1.00 10.00 H new ATOM 173 N LEU A 12 -5.276 -1.422 -1.964 1.00 10.00 N ATOM 174 CA LEU A 12 -4.594 -0.698 -3.080 1.00 10.00 C ATOM 175 C LEU A 12 -3.220 -0.219 -2.605 1.00 10.00 C ATOM 176 O LEU A 12 -2.224 -0.377 -3.285 1.00 10.00 O ATOM 177 CB LEU A 12 -5.504 0.498 -3.399 1.00 10.00 C ATOM 178 CG LEU A 12 -5.612 0.695 -4.916 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.220 0.923 -5.511 1.00 10.00 C ATOM 180 CD2 LEU A 12 -6.245 -0.546 -5.553 1.00 10.00 C ATOM 0 H LEU A 12 -6.141 -0.991 -1.636 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.438 -1.325 -3.958 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.495 0.333 -2.975 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -5.106 1.401 -2.936 1.00 10.00 H new ATOM 0 HG LEU A 12 -6.236 1.565 -5.120 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -4.303 1.062 -6.589 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.774 1.811 -5.064 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -3.590 0.058 -5.305 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -6.321 -0.403 -6.631 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -5.625 -1.418 -5.345 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -7.240 -0.701 -5.137 1.00 10.00 H new ATOM 192 N HIS A 13 -3.168 0.348 -1.427 1.00 10.00 N ATOM 193 CA HIS A 13 -1.868 0.828 -0.869 1.00 10.00 C ATOM 194 C HIS A 13 -0.972 -0.369 -0.538 1.00 10.00 C ATOM 195 O HIS A 13 0.226 -0.326 -0.733 1.00 10.00 O ATOM 196 CB HIS A 13 -2.227 1.595 0.406 1.00 10.00 C ATOM 197 CG HIS A 13 -1.219 2.690 0.623 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.108 2.519 1.433 1.00 10.00 N ATOM 199 CD2 HIS A 13 -1.137 3.972 0.140 1.00 10.00 C ATOM 200 CE1 HIS A 13 0.588 3.670 1.414 1.00 10.00 C ATOM 201 NE2 HIS A 13 0.005 4.590 0.642 1.00 10.00 N ATOM 0 H HIS A 13 -3.976 0.500 -0.824 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.325 1.457 -1.575 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.228 2.017 0.321 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.238 0.919 1.261 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -1.850 4.432 -0.528 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.507 3.830 1.958 1.00 10.00 H new ATOM 0 HE2 HIS A 13 0.327 5.541 0.459 1.00 10.00 H new ATOM 209 N LYS A 14 -1.554 -1.440 -0.047 1.00 10.00 N ATOM 210 CA LYS A 14 -0.752 -2.658 0.290 1.00 10.00 C ATOM 211 C LYS A 14 0.029 -3.126 -0.944 1.00 10.00 C ATOM 212 O LYS A 14 1.130 -3.635 -0.837 1.00 10.00 O ATOM 213 CB LYS A 14 -1.789 -3.709 0.719 1.00 10.00 C ATOM 214 CG LYS A 14 -1.147 -5.100 0.787 1.00 10.00 C ATOM 215 CD LYS A 14 -0.058 -5.117 1.863 1.00 10.00 C ATOM 216 CE LYS A 14 -0.375 -6.202 2.900 1.00 10.00 C ATOM 217 NZ LYS A 14 -1.159 -5.511 3.966 1.00 10.00 N ATOM 0 H LYS A 14 -2.554 -1.521 0.135 1.00 10.00 H new ATOM 0 HA LYS A 14 -0.019 -2.475 1.075 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -2.202 -3.445 1.692 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.619 -3.719 0.013 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -1.905 -5.850 1.012 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -0.719 -5.361 -0.181 1.00 10.00 H new ATOM 0 HD2 LYS A 14 0.914 -5.308 1.408 1.00 10.00 H new ATOM 0 HD3 LYS A 14 0.003 -4.143 2.348 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -0.948 -7.016 2.455 1.00 10.00 H new ATOM 0 HE3 LYS A 14 0.538 -6.639 3.304 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -1.411 -6.193 4.709 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -0.587 -4.746 4.377 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -2.027 -5.111 3.555 1.00 10.00 H new ATOM 231 N GLN A 15 -0.531 -2.940 -2.111 1.00 10.00 N ATOM 232 CA GLN A 15 0.172 -3.353 -3.365 1.00 10.00 C ATOM 233 C GLN A 15 1.398 -2.464 -3.576 1.00 10.00 C ATOM 234 O GLN A 15 2.475 -2.932 -3.897 1.00 10.00 O ATOM 235 CB GLN A 15 -0.846 -3.144 -4.494 1.00 10.00 C ATOM 236 CG GLN A 15 -2.110 -3.970 -4.220 1.00 10.00 C ATOM 237 CD GLN A 15 -2.255 -5.066 -5.278 1.00 10.00 C ATOM 238 OE1 GLN A 15 -1.286 -5.690 -5.662 1.00 10.00 O ATOM 239 NE2 GLN A 15 -3.434 -5.335 -5.766 1.00 10.00 N ATOM 0 H GLN A 15 -1.449 -2.518 -2.251 1.00 10.00 H new ATOM 0 HA GLN A 15 0.517 -4.386 -3.328 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -1.102 -2.087 -4.573 1.00 10.00 H new ATOM 0 HB3 GLN A 15 -0.409 -3.438 -5.448 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -2.055 -4.416 -3.227 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -2.987 -3.323 -4.231 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -4.250 -4.813 -5.446 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -3.540 -6.067 -6.468 1.00 10.00 H new ATOM 248 N ILE A 16 1.233 -1.182 -3.376 1.00 10.00 N ATOM 249 CA ILE A 16 2.372 -0.227 -3.538 1.00 10.00 C ATOM 250 C ILE A 16 3.363 -0.397 -2.379 1.00 10.00 C ATOM 251 O ILE A 16 4.555 -0.232 -2.542 1.00 10.00 O ATOM 252 CB ILE A 16 1.730 1.168 -3.509 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.876 1.364 -4.766 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.815 2.248 -3.462 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.463 1.998 -4.383 1.00 10.00 C ATOM 0 H ILE A 16 0.349 -0.751 -3.105 1.00 10.00 H new ATOM 0 HA ILE A 16 2.930 -0.393 -4.460 1.00 10.00 H new ATOM 0 HB ILE A 16 1.104 1.251 -2.620 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.401 2.000 -5.479 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.709 0.406 -5.257 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.348 3.233 -3.442 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.421 2.116 -2.566 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.449 2.165 -4.345 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.069 2.137 -5.278 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.989 1.345 -3.686 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.286 2.965 -3.911 1.00 10.00 H new ATOM 267 N ASN A 17 2.868 -0.729 -1.213 1.00 10.00 N ATOM 268 CA ASN A 17 3.763 -0.919 -0.029 1.00 10.00 C ATOM 269 C ASN A 17 4.710 -2.101 -0.255 1.00 10.00 C ATOM 270 O ASN A 17 5.870 -2.045 0.101 1.00 10.00 O ATOM 271 CB ASN A 17 2.826 -1.204 1.150 1.00 10.00 C ATOM 272 CG ASN A 17 3.056 -0.166 2.253 1.00 10.00 C ATOM 273 OD1 ASN A 17 4.172 0.258 2.483 1.00 10.00 O ATOM 274 ND2 ASN A 17 2.042 0.260 2.954 1.00 10.00 N ATOM 0 H ASN A 17 1.876 -0.878 -1.029 1.00 10.00 H new ATOM 0 HA ASN A 17 4.386 -0.043 0.150 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.788 -1.173 0.818 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.007 -2.207 1.537 1.00 10.00 H new ATOM 0 HD21 ASN A 17 2.186 0.948 3.694 1.00 10.00 H new ATOM 0 HD22 ASN A 17 1.105 -0.094 2.763 1.00 10.00 H new ATOM 281 N ARG A 18 4.227 -3.169 -0.848 1.00 10.00 N ATOM 282 CA ARG A 18 5.106 -4.356 -1.105 1.00 10.00 C ATOM 283 C ARG A 18 6.323 -3.935 -1.939 1.00 10.00 C ATOM 284 O ARG A 18 7.436 -4.361 -1.689 1.00 10.00 O ATOM 285 CB ARG A 18 4.231 -5.348 -1.879 1.00 10.00 C ATOM 286 CG ARG A 18 3.171 -5.935 -0.941 1.00 10.00 C ATOM 287 CD ARG A 18 3.493 -7.405 -0.651 1.00 10.00 C ATOM 288 NE ARG A 18 2.362 -8.172 -1.247 1.00 10.00 N ATOM 289 CZ ARG A 18 2.544 -8.859 -2.344 1.00 10.00 C ATOM 290 NH1 ARG A 18 2.585 -8.246 -3.498 1.00 10.00 N ATOM 291 NH2 ARG A 18 2.685 -10.157 -2.284 1.00 10.00 N ATOM 0 H ARG A 18 3.263 -3.270 -1.165 1.00 10.00 H new ATOM 0 HA ARG A 18 5.488 -4.796 -0.184 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.751 -4.847 -2.719 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.847 -6.146 -2.294 1.00 10.00 H new ATOM 0 HG2 ARG A 18 3.142 -5.369 -0.010 1.00 10.00 H new ATOM 0 HG3 ARG A 18 2.184 -5.852 -1.395 1.00 10.00 H new ATOM 0 HD2 ARG A 18 4.445 -7.696 -1.096 1.00 10.00 H new ATOM 0 HD3 ARG A 18 3.573 -7.588 0.421 1.00 10.00 H new ATOM 0 HE ARG A 18 1.446 -8.161 -0.799 1.00 10.00 H new ATOM 0 HH11 ARG A 18 2.475 -7.233 -3.542 1.00 10.00 H new ATOM 0 HH12 ARG A 18 2.727 -8.781 -4.355 1.00 10.00 H new ATOM 0 HH21 ARG A 18 2.653 -10.632 -1.382 1.00 10.00 H new ATOM 0 HH22 ARG A 18 2.827 -10.695 -3.139 1.00 10.00 H new ATOM 305 N GLY A 19 6.119 -3.084 -2.915 1.00 10.00 N ATOM 306 CA GLY A 19 7.260 -2.611 -3.751 1.00 10.00 C ATOM 307 C GLY A 19 7.997 -1.503 -2.992 1.00 10.00 C ATOM 308 O GLY A 19 9.211 -1.439 -2.999 1.00 10.00 O ATOM 0 H GLY A 19 5.209 -2.698 -3.167 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.938 -3.437 -3.967 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.898 -2.237 -4.709 1.00 10.00 H new ATOM 312 N LEU A 20 7.265 -0.639 -2.328 1.00 10.00 N ATOM 313 CA LEU A 20 7.901 0.470 -1.550 1.00 10.00 C ATOM 314 C LEU A 20 8.847 -0.098 -0.487 1.00 10.00 C ATOM 315 O LEU A 20 9.981 0.327 -0.367 1.00 10.00 O ATOM 316 CB LEU A 20 6.725 1.214 -0.900 1.00 10.00 C ATOM 317 CG LEU A 20 7.235 2.211 0.146 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.134 3.252 -0.524 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.042 2.914 0.799 1.00 10.00 C ATOM 0 H LEU A 20 6.246 -0.656 -2.292 1.00 10.00 H new ATOM 0 HA LEU A 20 8.503 1.128 -2.177 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.153 1.740 -1.664 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.049 0.499 -0.431 1.00 10.00 H new ATOM 0 HG LEU A 20 7.808 1.677 0.904 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.494 3.958 0.225 1.00 10.00 H new ATOM 0 HD12 LEU A 20 8.984 2.753 -0.990 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.566 3.788 -1.285 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.401 3.624 1.544 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.471 3.445 0.037 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.403 2.174 1.281 1.00 10.00 H new ATOM 331 N LYS A 21 8.390 -1.057 0.277 1.00 10.00 N ATOM 332 CA LYS A 21 9.263 -1.661 1.332 1.00 10.00 C ATOM 333 C LYS A 21 10.445 -2.400 0.693 1.00 10.00 C ATOM 334 O LYS A 21 11.496 -2.524 1.288 1.00 10.00 O ATOM 335 CB LYS A 21 8.361 -2.625 2.121 1.00 10.00 C ATOM 336 CG LYS A 21 7.968 -3.824 1.250 1.00 10.00 C ATOM 337 CD LYS A 21 8.969 -4.965 1.456 1.00 10.00 C ATOM 338 CE LYS A 21 8.215 -6.269 1.732 1.00 10.00 C ATOM 339 NZ LYS A 21 9.090 -7.037 2.663 1.00 10.00 N ATOM 0 H LYS A 21 7.450 -1.449 0.217 1.00 10.00 H new ATOM 0 HA LYS A 21 9.692 -0.902 1.987 1.00 10.00 H new ATOM 0 HB2 LYS A 21 8.881 -2.971 3.014 1.00 10.00 H new ATOM 0 HB3 LYS A 21 7.465 -2.102 2.457 1.00 10.00 H new ATOM 0 HG2 LYS A 21 6.963 -4.159 1.508 1.00 10.00 H new ATOM 0 HG3 LYS A 21 7.947 -3.531 0.200 1.00 10.00 H new ATOM 0 HD2 LYS A 21 9.596 -5.076 0.571 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.632 -4.734 2.289 1.00 10.00 H new ATOM 0 HE2 LYS A 21 7.240 -6.073 2.179 1.00 10.00 H new ATOM 0 HE3 LYS A 21 8.037 -6.824 0.811 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 8.637 -7.944 2.897 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 10.008 -7.216 2.209 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 9.236 -6.488 3.534 1.00 10.00 H new ATOM 353 N LYS A 22 10.287 -2.876 -0.518 1.00 10.00 N ATOM 354 CA LYS A 22 11.411 -3.591 -1.203 1.00 10.00 C ATOM 355 C LYS A 22 12.533 -2.599 -1.524 1.00 10.00 C ATOM 356 O LYS A 22 13.704 -2.912 -1.416 1.00 10.00 O ATOM 357 CB LYS A 22 10.810 -4.157 -2.494 1.00 10.00 C ATOM 358 CG LYS A 22 11.727 -5.249 -3.058 1.00 10.00 C ATOM 359 CD LYS A 22 12.797 -4.616 -3.955 1.00 10.00 C ATOM 360 CE LYS A 22 12.676 -5.177 -5.377 1.00 10.00 C ATOM 361 NZ LYS A 22 12.317 -4.007 -6.232 1.00 10.00 N ATOM 0 H LYS A 22 9.428 -2.801 -1.063 1.00 10.00 H new ATOM 0 HA LYS A 22 11.839 -4.379 -0.583 1.00 10.00 H new ATOM 0 HB2 LYS A 22 9.820 -4.567 -2.296 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.684 -3.360 -3.227 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.200 -5.796 -2.243 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.141 -5.970 -3.628 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.679 -3.533 -3.970 1.00 10.00 H new ATOM 0 HD3 LYS A 22 13.790 -4.823 -3.555 1.00 10.00 H new ATOM 0 HE2 LYS A 22 13.613 -5.629 -5.702 1.00 10.00 H new ATOM 0 HE3 LYS A 22 11.912 -5.953 -5.430 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 12.218 -4.316 -7.220 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 11.417 -3.601 -5.904 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 13.065 -3.288 -6.168 1.00 10.00 H new ATOM 375 N ILE A 23 12.172 -1.400 -1.906 1.00 10.00 N ATOM 376 CA ILE A 23 13.202 -0.364 -2.226 1.00 10.00 C ATOM 377 C ILE A 23 13.901 0.084 -0.938 1.00 10.00 C ATOM 378 O ILE A 23 15.086 0.348 -0.926 1.00 10.00 O ATOM 379 CB ILE A 23 12.434 0.802 -2.870 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.673 0.314 -4.113 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.422 1.898 -3.284 1.00 10.00 C ATOM 382 CD1 ILE A 23 12.624 -0.436 -5.051 1.00 10.00 C ATOM 0 H ILE A 23 11.205 -1.093 -2.010 1.00 10.00 H new ATOM 0 HA ILE A 23 13.974 -0.742 -2.896 1.00 10.00 H new ATOM 0 HB ILE A 23 11.722 1.198 -2.146 1.00 10.00 H new ATOM 0 HG12 ILE A 23 10.854 -0.340 -3.814 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.230 1.163 -4.634 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.878 2.725 -3.741 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.957 2.257 -2.405 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.135 1.493 -4.002 1.00 10.00 H new ATOM 0 HD11 ILE A 23 12.075 -0.778 -5.929 1.00 10.00 H new ATOM 0 HD12 ILE A 23 13.428 0.230 -5.363 1.00 10.00 H new ATOM 0 HD13 ILE A 23 13.046 -1.295 -4.530 1.00 10.00 H new ATOM 394 N VAL A 24 13.176 0.146 0.147 1.00 10.00 N ATOM 395 CA VAL A 24 13.798 0.550 1.446 1.00 10.00 C ATOM 396 C VAL A 24 14.599 -0.629 2.015 1.00 10.00 C ATOM 397 O VAL A 24 15.574 -0.449 2.721 1.00 10.00 O ATOM 398 CB VAL A 24 12.624 0.914 2.366 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.149 1.277 3.758 1.00 10.00 C ATOM 400 CG2 VAL A 24 11.867 2.114 1.786 1.00 10.00 C ATOM 0 H VAL A 24 12.179 -0.065 0.192 1.00 10.00 H new ATOM 0 HA VAL A 24 14.487 1.388 1.340 1.00 10.00 H new ATOM 0 HB VAL A 24 11.953 0.058 2.441 1.00 10.00 H new ATOM 0 HG11 VAL A 24 12.312 1.534 4.407 1.00 10.00 H new ATOM 0 HG12 VAL A 24 13.685 0.426 4.178 1.00 10.00 H new ATOM 0 HG13 VAL A 24 13.824 2.129 3.681 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.034 2.370 2.441 1.00 10.00 H new ATOM 0 HG22 VAL A 24 12.542 2.966 1.707 1.00 10.00 H new ATOM 0 HG23 VAL A 24 11.486 1.860 0.797 1.00 10.00 H new ATOM 410 N LEU A 25 14.192 -1.833 1.696 1.00 10.00 N ATOM 411 CA LEU A 25 14.915 -3.043 2.194 1.00 10.00 C ATOM 412 C LEU A 25 16.284 -3.155 1.510 1.00 10.00 C ATOM 413 O LEU A 25 17.312 -3.094 2.156 1.00 10.00 O ATOM 414 CB LEU A 25 14.015 -4.225 1.800 1.00 10.00 C ATOM 415 CG LEU A 25 14.302 -5.446 2.681 1.00 10.00 C ATOM 416 CD1 LEU A 25 15.784 -5.825 2.601 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.931 -5.136 4.135 1.00 10.00 C ATOM 0 H LEU A 25 13.383 -2.030 1.107 1.00 10.00 H new ATOM 0 HA LEU A 25 15.099 -3.009 3.268 1.00 10.00 H new ATOM 0 HB2 LEU A 25 12.968 -3.939 1.898 1.00 10.00 H new ATOM 0 HB3 LEU A 25 14.179 -4.480 0.753 1.00 10.00 H new ATOM 0 HG LEU A 25 13.703 -6.283 2.322 1.00 10.00 H new ATOM 0 HD11 LEU A 25 15.972 -6.694 3.232 1.00 10.00 H new ATOM 0 HD12 LEU A 25 16.044 -6.063 1.569 1.00 10.00 H new ATOM 0 HD13 LEU A 25 16.393 -4.989 2.945 1.00 10.00 H new ATOM 0 HD21 LEU A 25 14.137 -6.007 4.757 1.00 10.00 H new ATOM 0 HD22 LEU A 25 14.521 -4.290 4.489 1.00 10.00 H new ATOM 0 HD23 LEU A 25 12.871 -4.890 4.195 1.00 10.00 H new