USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 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 5 GLN : amide:sc= -0.627 K(o=-0.058,f=-12!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -175:sc= 0.569 (180deg=-0.229) USER MOD Single : A 1 LYS N :NH3+ 170:sc= -0.0288 (180deg=-0.197) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0665) USER MOD Single : A 3 ASN : amide:sc= -0.835 K(o=-0.83,f=-4!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 171:sc= -0.0167 (180deg=-0.163) USER MOD Single : A 9 ASN : amide:sc= -0.848 K(o=-0.85,f=-0.23) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 78:sc= 0.556 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.604 5.693 2.114 1.00 0.00 N ATOM 2 CA LYS A 1 -22.893 6.068 0.872 1.00 0.00 C ATOM 3 C LYS A 1 -21.383 5.918 1.040 1.00 0.00 C ATOM 4 O LYS A 1 -20.606 6.772 0.611 1.00 0.00 O ATOM 5 CB LYS A 1 -23.250 7.503 0.458 1.00 0.00 C ATOM 6 CG LYS A 1 -22.953 8.561 1.512 1.00 0.00 C ATOM 7 CD LYS A 1 -23.438 9.929 1.059 1.00 0.00 C ATOM 8 CE LYS A 1 -23.067 11.023 2.049 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.602 11.278 2.082 1.00 0.00 N ATOM 0 H1 LYS A 1 -24.606 5.961 2.035 1.00 0.00 H new ATOM 0 H2 LYS A 1 -23.531 4.666 2.259 1.00 0.00 H new ATOM 0 H3 LYS A 1 -23.176 6.188 2.922 1.00 0.00 H new ATOM 0 HA LYS A 1 -23.214 5.390 0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -22.702 7.751 -0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -24.311 7.542 0.212 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -23.438 8.291 2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -21.881 8.596 1.705 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -23.008 10.161 0.085 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -24.520 9.906 0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -23.588 11.943 1.784 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -23.407 10.740 3.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -21.409 12.117 2.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -21.115 10.454 2.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -21.256 11.441 1.115 1.00 0.00 H new ATOM 25 N ILE A 2 -20.966 4.826 1.666 1.00 0.00 N ATOM 26 CA ILE A 2 -19.555 4.560 1.870 1.00 0.00 C ATOM 27 C ILE A 2 -19.189 3.189 1.313 1.00 0.00 C ATOM 28 O ILE A 2 -19.812 2.179 1.651 1.00 0.00 O ATOM 29 CB ILE A 2 -19.178 4.635 3.367 1.00 0.00 C ATOM 30 CG1 ILE A 2 -19.312 6.073 3.880 1.00 0.00 C ATOM 31 CG2 ILE A 2 -17.769 4.110 3.590 1.00 0.00 C ATOM 32 CD1 ILE A 2 -18.985 6.229 5.349 1.00 0.00 C ATOM 0 H ILE A 2 -21.589 4.111 2.041 1.00 0.00 H new ATOM 0 HA ILE A 2 -18.993 5.328 1.338 1.00 0.00 H new ATOM 0 HB ILE A 2 -19.867 4.005 3.930 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -18.653 6.719 3.300 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -20.331 6.418 3.705 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -17.522 4.171 4.650 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -17.712 3.072 3.263 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -17.062 4.710 3.017 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -19.102 7.273 5.639 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -19.660 5.610 5.940 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -17.956 5.916 5.528 1.00 0.00 H new ATOM 44 N ASN A 3 -18.186 3.165 0.449 1.00 0.00 N ATOM 45 CA ASN A 3 -17.701 1.925 -0.137 1.00 0.00 C ATOM 46 C ASN A 3 -16.845 1.173 0.870 1.00 0.00 C ATOM 47 O ASN A 3 -15.802 1.657 1.300 1.00 0.00 O ATOM 48 CB ASN A 3 -16.905 2.226 -1.410 1.00 0.00 C ATOM 49 CG ASN A 3 -16.249 0.999 -2.016 1.00 0.00 C ATOM 50 OD1 ASN A 3 -16.725 -0.125 -1.862 1.00 0.00 O ATOM 51 ND2 ASN A 3 -15.149 1.213 -2.719 1.00 0.00 N ATOM 0 H ASN A 3 -17.688 3.998 0.136 1.00 0.00 H new ATOM 0 HA ASN A 3 -18.551 1.296 -0.402 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -17.570 2.675 -2.148 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -16.136 2.965 -1.183 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -14.663 0.430 -3.157 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -14.786 2.161 -2.823 1.00 0.00 H new ATOM 58 N LYS A 4 -17.292 -0.017 1.230 1.00 0.00 N ATOM 59 CA LYS A 4 -16.658 -0.802 2.274 1.00 0.00 C ATOM 60 C LYS A 4 -15.625 -1.744 1.690 1.00 0.00 C ATOM 61 O LYS A 4 -14.784 -2.283 2.406 1.00 0.00 O ATOM 62 CB LYS A 4 -17.706 -1.589 3.068 1.00 0.00 C ATOM 63 CG LYS A 4 -18.606 -0.713 3.925 1.00 0.00 C ATOM 64 CD LYS A 4 -17.787 0.090 4.921 1.00 0.00 C ATOM 65 CE LYS A 4 -18.658 0.899 5.865 1.00 0.00 C ATOM 66 NZ LYS A 4 -17.842 1.619 6.880 1.00 0.00 N ATOM 0 H LYS A 4 -18.104 -0.466 0.807 1.00 0.00 H new ATOM 0 HA LYS A 4 -16.151 -0.115 2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -18.323 -2.159 2.373 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -17.198 -2.310 3.709 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -19.177 -0.037 3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -19.326 -1.334 4.457 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -17.159 -0.587 5.500 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -17.119 0.761 4.381 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -19.246 1.617 5.293 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -19.364 0.237 6.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -18.469 2.161 7.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -17.300 0.931 7.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -17.186 2.268 6.401 1.00 0.00 H new ATOM 80 N GLN A 5 -15.694 -1.948 0.386 1.00 0.00 N ATOM 81 CA GLN A 5 -14.687 -2.728 -0.307 1.00 0.00 C ATOM 82 C GLN A 5 -13.376 -1.957 -0.288 1.00 0.00 C ATOM 83 O GLN A 5 -12.296 -2.527 -0.133 1.00 0.00 O ATOM 84 CB GLN A 5 -15.121 -2.993 -1.745 1.00 0.00 C ATOM 85 CG GLN A 5 -14.253 -4.003 -2.470 1.00 0.00 C ATOM 86 CD GLN A 5 -14.414 -5.418 -1.938 1.00 0.00 C ATOM 87 OE1 GLN A 5 -14.714 -5.628 -0.762 1.00 0.00 O ATOM 88 NE2 GLN A 5 -14.215 -6.396 -2.802 1.00 0.00 N ATOM 0 H GLN A 5 -16.436 -1.585 -0.212 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.558 -3.689 0.192 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -16.152 -3.348 -1.744 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.108 -2.054 -2.298 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -14.500 -3.990 -3.532 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.208 -3.705 -2.382 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.968 -6.181 -3.768 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -14.308 -7.367 -2.504 1.00 0.00 H new ATOM 97 N LYS A 6 -13.507 -0.644 -0.423 1.00 0.00 N ATOM 98 CA LYS A 6 -12.393 0.292 -0.362 1.00 0.00 C ATOM 99 C LYS A 6 -11.519 0.044 0.845 1.00 0.00 C ATOM 100 O LYS A 6 -10.291 0.071 0.761 1.00 0.00 O ATOM 101 CB LYS A 6 -12.952 1.698 -0.284 1.00 0.00 C ATOM 102 CG LYS A 6 -11.930 2.750 0.081 1.00 0.00 C ATOM 103 CD LYS A 6 -12.480 4.140 -0.163 1.00 0.00 C ATOM 104 CE LYS A 6 -11.506 5.221 0.277 1.00 0.00 C ATOM 105 NZ LYS A 6 -10.209 5.123 -0.437 1.00 0.00 N ATOM 0 H LYS A 6 -14.407 -0.192 -0.581 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.781 0.158 -1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -13.394 1.955 -1.246 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -13.756 1.717 0.452 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.650 2.643 1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.024 2.604 -0.508 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.702 4.261 -1.223 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -13.420 4.258 0.375 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.946 6.202 0.096 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.336 5.141 1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.631 5.961 -0.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.706 4.267 -0.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.380 5.072 -1.462 1.00 0.00 H new ATOM 119 N ILE A 7 -12.168 -0.190 1.964 1.00 0.00 N ATOM 120 CA ILE A 7 -11.473 -0.360 3.217 1.00 0.00 C ATOM 121 C ILE A 7 -10.514 -1.551 3.182 1.00 0.00 C ATOM 122 O ILE A 7 -9.465 -1.520 3.824 1.00 0.00 O ATOM 123 CB ILE A 7 -12.455 -0.447 4.393 1.00 0.00 C ATOM 124 CG1 ILE A 7 -13.110 0.916 4.559 1.00 0.00 C ATOM 125 CG2 ILE A 7 -11.747 -0.854 5.673 1.00 0.00 C ATOM 126 CD1 ILE A 7 -14.492 0.974 4.003 1.00 0.00 C ATOM 0 H ILE A 7 -13.183 -0.267 2.030 1.00 0.00 H new ATOM 0 HA ILE A 7 -10.861 0.528 3.372 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.207 -1.209 4.186 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.140 1.171 5.618 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.495 1.670 4.067 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -12.469 -0.907 6.487 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.282 -1.830 5.537 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.981 -0.118 5.915 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -14.903 1.972 4.153 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -14.465 0.749 2.937 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -15.120 0.243 4.512 1.00 0.00 H new ATOM 138 N LYS A 8 -10.832 -2.583 2.398 1.00 0.00 N ATOM 139 CA LYS A 8 -9.878 -3.674 2.223 1.00 0.00 C ATOM 140 C LYS A 8 -8.859 -3.286 1.188 1.00 0.00 C ATOM 141 O LYS A 8 -7.698 -3.638 1.306 1.00 0.00 O ATOM 142 CB LYS A 8 -10.506 -4.989 1.775 1.00 0.00 C ATOM 143 CG LYS A 8 -11.692 -5.458 2.592 1.00 0.00 C ATOM 144 CD LYS A 8 -12.986 -4.911 2.036 1.00 0.00 C ATOM 145 CE LYS A 8 -14.172 -5.731 2.511 1.00 0.00 C ATOM 146 NZ LYS A 8 -15.458 -5.226 1.969 1.00 0.00 N ATOM 0 H LYS A 8 -11.711 -2.685 1.891 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.436 -3.837 3.206 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.821 -4.886 0.737 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -9.740 -5.764 1.801 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.726 -6.547 2.597 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -11.574 -5.138 3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.109 -3.873 2.346 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -12.949 -4.916 0.947 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.036 -6.770 2.211 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.208 -5.716 3.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.245 -5.763 2.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.562 -4.218 2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -15.469 -5.343 0.936 1.00 0.00 H new ATOM 160 N ASN A 9 -9.300 -2.559 0.173 1.00 0.00 N ATOM 161 CA ASN A 9 -8.409 -2.165 -0.904 1.00 0.00 C ATOM 162 C ASN A 9 -7.209 -1.416 -0.351 1.00 0.00 C ATOM 163 O ASN A 9 -6.061 -1.810 -0.562 1.00 0.00 O ATOM 164 CB ASN A 9 -9.116 -1.282 -1.937 1.00 0.00 C ATOM 165 CG ASN A 9 -9.941 -2.059 -2.944 1.00 0.00 C ATOM 166 OD1 ASN A 9 -9.467 -2.402 -4.028 1.00 0.00 O ATOM 167 ND2 ASN A 9 -11.177 -2.349 -2.591 1.00 0.00 N ATOM 0 H ASN A 9 -10.261 -2.233 0.074 1.00 0.00 H new ATOM 0 HA ASN A 9 -8.082 -3.080 -1.398 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.765 -0.578 -1.416 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.369 -0.693 -2.470 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.778 -2.876 -3.225 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.533 -2.047 -1.684 1.00 0.00 H new ATOM 174 N GLY A 10 -7.489 -0.350 0.391 1.00 0.00 N ATOM 175 CA GLY A 10 -6.435 0.460 0.967 1.00 0.00 C ATOM 176 C GLY A 10 -5.654 -0.276 2.028 1.00 0.00 C ATOM 177 O GLY A 10 -4.481 0.012 2.244 1.00 0.00 O ATOM 0 H GLY A 10 -8.434 -0.032 0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.755 0.781 0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.869 1.361 1.400 1.00 0.00 H new ATOM 181 N ALA A 11 -6.294 -1.233 2.682 1.00 0.00 N ATOM 182 CA ALA A 11 -5.633 -2.027 3.708 1.00 0.00 C ATOM 183 C ALA A 11 -4.763 -3.109 3.074 1.00 0.00 C ATOM 184 O ALA A 11 -3.748 -3.522 3.633 1.00 0.00 O ATOM 185 CB ALA A 11 -6.664 -2.645 4.639 1.00 0.00 C ATOM 0 H ALA A 11 -7.271 -1.479 2.521 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.987 -1.372 4.292 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.157 -3.236 5.402 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.242 -1.855 5.117 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.332 -3.288 4.066 1.00 0.00 H new ATOM 191 N LYS A 12 -5.162 -3.546 1.889 1.00 0.00 N ATOM 192 CA LYS A 12 -4.460 -4.597 1.179 1.00 0.00 C ATOM 193 C LYS A 12 -3.259 -4.026 0.441 1.00 0.00 C ATOM 194 O LYS A 12 -2.186 -4.626 0.413 1.00 0.00 O ATOM 195 CB LYS A 12 -5.440 -5.328 0.252 1.00 0.00 C ATOM 196 CG LYS A 12 -4.791 -6.112 -0.869 1.00 0.00 C ATOM 197 CD LYS A 12 -4.618 -5.227 -2.077 1.00 0.00 C ATOM 198 CE LYS A 12 -4.272 -6.025 -3.324 1.00 0.00 C ATOM 199 NZ LYS A 12 -4.280 -5.180 -4.548 1.00 0.00 N ATOM 0 H LYS A 12 -5.978 -3.182 1.397 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.068 -5.330 1.884 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.044 -6.010 0.851 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.121 -4.596 -0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.823 -6.494 -0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.405 -6.976 -1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.536 -4.666 -2.249 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.831 -4.499 -1.883 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.288 -6.478 -3.203 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.986 -6.840 -3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.039 -5.764 -5.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.226 -4.768 -4.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.581 -4.417 -4.448 1.00 0.00 H new ATOM 213 N LYS A 13 -3.426 -2.844 -0.125 1.00 0.00 N ATOM 214 CA LYS A 13 -2.341 -2.178 -0.795 1.00 0.00 C ATOM 215 C LYS A 13 -1.521 -1.410 0.213 1.00 0.00 C ATOM 216 O LYS A 13 -0.491 -0.887 -0.117 1.00 0.00 O ATOM 217 CB LYS A 13 -2.850 -1.213 -1.847 1.00 0.00 C ATOM 218 CG LYS A 13 -3.629 -0.068 -1.233 1.00 0.00 C ATOM 219 CD LYS A 13 -2.989 1.281 -1.495 1.00 0.00 C ATOM 220 CE LYS A 13 -3.763 2.376 -0.788 1.00 0.00 C ATOM 221 NZ LYS A 13 -3.045 3.677 -0.816 1.00 0.00 N ATOM 0 H LYS A 13 -4.307 -2.331 -0.130 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.732 -2.938 -1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.008 -0.816 -2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.486 -1.747 -2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.643 -0.068 -1.632 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.710 -0.224 -0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.956 1.275 -1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.964 1.478 -2.567 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.739 2.491 -1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.941 2.083 0.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.610 4.396 -0.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.124 3.575 -0.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.897 3.971 -1.803 1.00 0.00 H new ATOM 235 N ALA A 14 -1.988 -1.314 1.440 1.00 0.00 N ATOM 236 CA ALA A 14 -1.164 -0.721 2.484 1.00 0.00 C ATOM 237 C ALA A 14 0.036 -1.610 2.715 1.00 0.00 C ATOM 238 O ALA A 14 1.083 -1.171 3.176 1.00 0.00 O ATOM 239 CB ALA A 14 -1.947 -0.540 3.774 1.00 0.00 C ATOM 0 H ALA A 14 -2.911 -1.629 1.740 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.840 0.269 2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.302 -0.095 4.532 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.799 0.115 3.593 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.302 -1.510 4.123 1.00 0.00 H new ATOM 245 N LEU A 15 -0.151 -2.873 2.381 1.00 0.00 N ATOM 246 CA LEU A 15 0.906 -3.859 2.411 1.00 0.00 C ATOM 247 C LEU A 15 1.546 -3.956 1.033 1.00 0.00 C ATOM 248 O LEU A 15 2.753 -4.171 0.896 1.00 0.00 O ATOM 249 CB LEU A 15 0.295 -5.196 2.798 1.00 0.00 C ATOM 250 CG LEU A 15 -0.714 -5.107 3.936 1.00 0.00 C ATOM 251 CD1 LEU A 15 -1.544 -6.375 4.010 1.00 0.00 C ATOM 252 CD2 LEU A 15 -0.009 -4.850 5.259 1.00 0.00 C ATOM 0 H LEU A 15 -1.052 -3.244 2.078 1.00 0.00 H new ATOM 0 HA LEU A 15 1.673 -3.578 3.133 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.194 -5.627 1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.094 -5.880 3.086 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.383 -4.269 3.738 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.259 -6.294 4.828 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.080 -6.514 3.071 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.889 -7.229 4.184 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.747 -4.790 6.059 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.685 -5.665 5.466 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.541 -3.911 5.202 1.00 0.00 H new ATOM 264 N GLY A 16 0.716 -3.764 0.016 1.00 0.00 N ATOM 265 CA GLY A 16 1.176 -3.825 -1.352 1.00 0.00 C ATOM 266 C GLY A 16 2.068 -2.658 -1.677 1.00 0.00 C ATOM 267 O GLY A 16 3.176 -2.820 -2.181 1.00 0.00 O ATOM 0 H GLY A 16 -0.279 -3.565 0.120 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.717 -4.757 -1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.320 -3.831 -2.027 1.00 0.00 H new ATOM 271 N VAL A 17 1.584 -1.483 -1.335 1.00 0.00 N ATOM 272 CA VAL A 17 2.280 -0.241 -1.629 1.00 0.00 C ATOM 273 C VAL A 17 3.423 -0.030 -0.658 1.00 0.00 C ATOM 274 O VAL A 17 4.385 0.668 -0.955 1.00 0.00 O ATOM 275 CB VAL A 17 1.315 0.959 -1.586 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.112 1.491 -0.173 1.00 0.00 C ATOM 277 CG2 VAL A 17 1.766 2.062 -2.531 1.00 0.00 C ATOM 0 H VAL A 17 0.698 -1.358 -0.846 1.00 0.00 H new ATOM 0 HA VAL A 17 2.686 -0.315 -2.638 1.00 0.00 H new ATOM 0 HB VAL A 17 0.346 0.596 -1.928 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.424 2.336 -0.198 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.697 0.703 0.456 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.070 1.815 0.235 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.065 2.895 -2.479 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.760 2.405 -2.242 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.797 1.678 -3.550 1.00 0.00 H new ATOM 287 N ALA A 18 3.315 -0.647 0.501 1.00 0.00 N ATOM 288 CA ALA A 18 4.416 -0.650 1.459 1.00 0.00 C ATOM 289 C ALA A 18 5.630 -1.341 0.853 1.00 0.00 C ATOM 290 O ALA A 18 6.771 -1.037 1.189 1.00 0.00 O ATOM 291 CB ALA A 18 4.018 -1.334 2.755 1.00 0.00 C ATOM 0 H ALA A 18 2.483 -1.152 0.807 1.00 0.00 H new ATOM 0 HA ALA A 18 4.668 0.385 1.690 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.860 -1.320 3.447 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.173 -0.808 3.200 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.735 -2.366 2.550 1.00 0.00 H new ATOM 297 N SER A 19 5.370 -2.235 -0.086 1.00 0.00 N ATOM 298 CA SER A 19 6.421 -2.957 -0.768 1.00 0.00 C ATOM 299 C SER A 19 6.806 -2.192 -2.016 1.00 0.00 C ATOM 300 O SER A 19 7.588 -2.656 -2.840 1.00 0.00 O ATOM 301 CB SER A 19 5.933 -4.353 -1.129 1.00 0.00 C ATOM 302 OG SER A 19 5.453 -5.031 0.023 1.00 0.00 O ATOM 0 H SER A 19 4.428 -2.477 -0.393 1.00 0.00 H new ATOM 0 HA SER A 19 7.292 -3.053 -0.120 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.140 -4.285 -1.874 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.746 -4.922 -1.580 1.00 0.00 H new ATOM 0 HG SER A 19 4.555 -4.707 0.243 1.00 0.00 H new ATOM 308 N LYS A 20 6.230 -1.007 -2.141 1.00 0.00 N ATOM 309 CA LYS A 20 6.495 -0.131 -3.256 1.00 0.00 C ATOM 310 C LYS A 20 7.203 1.114 -2.754 1.00 0.00 C ATOM 311 O LYS A 20 7.384 2.091 -3.484 1.00 0.00 O ATOM 312 CB LYS A 20 5.193 0.249 -3.963 1.00 0.00 C ATOM 313 CG LYS A 20 4.805 -0.677 -5.109 1.00 0.00 C ATOM 314 CD LYS A 20 4.757 -2.137 -4.686 1.00 0.00 C ATOM 315 CE LYS A 20 4.243 -3.023 -5.806 1.00 0.00 C ATOM 316 NZ LYS A 20 4.265 -4.460 -5.433 1.00 0.00 N ATOM 0 H LYS A 20 5.564 -0.630 -1.466 1.00 0.00 H new ATOM 0 HA LYS A 20 7.131 -0.648 -3.974 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.386 0.259 -3.231 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.286 1.264 -4.348 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.830 -0.382 -5.496 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.520 -0.561 -5.924 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.754 -2.464 -4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.114 -2.243 -3.812 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.225 -2.730 -6.061 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.852 -2.870 -6.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.906 -5.030 -6.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.240 -4.747 -5.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.664 -4.611 -4.598 1.00 0.00 H new ATOM 330 N VAL A 21 7.593 1.061 -1.483 1.00 0.00 N ATOM 331 CA VAL A 21 8.175 2.202 -0.799 1.00 0.00 C ATOM 332 C VAL A 21 9.312 1.749 0.112 1.00 0.00 C ATOM 333 O VAL A 21 10.327 2.422 0.244 1.00 0.00 O ATOM 334 CB VAL A 21 7.123 2.970 0.046 1.00 0.00 C ATOM 335 CG1 VAL A 21 5.894 3.303 -0.774 1.00 0.00 C ATOM 336 CG2 VAL A 21 6.726 2.192 1.294 1.00 0.00 C ATOM 0 H VAL A 21 7.513 0.226 -0.903 1.00 0.00 H new ATOM 0 HA VAL A 21 8.557 2.875 -1.567 1.00 0.00 H new ATOM 0 HB VAL A 21 7.591 3.902 0.362 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.177 3.840 -0.153 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.180 3.927 -1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.439 2.382 -1.139 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.988 2.762 1.859 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.298 1.232 1.004 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.607 2.024 1.914 1.00 0.00 H new ATOM 346 N ALA A 22 9.141 0.595 0.734 1.00 0.00 N ATOM 347 CA ALA A 22 10.150 0.056 1.626 1.00 0.00 C ATOM 348 C ALA A 22 11.432 -0.304 0.876 1.00 0.00 C ATOM 349 O ALA A 22 12.519 0.093 1.303 1.00 0.00 O ATOM 350 CB ALA A 22 9.593 -1.146 2.358 1.00 0.00 C ATOM 0 H ALA A 22 8.309 0.012 0.636 1.00 0.00 H new ATOM 0 HA ALA A 22 10.413 0.825 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.353 -1.549 3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.720 -0.846 2.938 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.304 -1.910 1.636 1.00 0.00 H new ATOM 356 N PRO A 23 11.351 -1.029 -0.263 1.00 0.00 N ATOM 357 CA PRO A 23 12.541 -1.425 -1.002 1.00 0.00 C ATOM 358 C PRO A 23 13.190 -0.233 -1.686 1.00 0.00 C ATOM 359 O PRO A 23 14.386 -0.243 -1.973 1.00 0.00 O ATOM 360 CB PRO A 23 12.034 -2.430 -2.045 1.00 0.00 C ATOM 361 CG PRO A 23 10.620 -2.717 -1.671 1.00 0.00 C ATOM 362 CD PRO A 23 10.134 -1.511 -0.931 1.00 0.00 C ATOM 0 HA PRO A 23 13.301 -1.848 -0.346 1.00 0.00 H new ATOM 0 HB2 PRO A 23 12.097 -2.016 -3.051 1.00 0.00 H new ATOM 0 HB3 PRO A 23 12.634 -3.340 -2.037 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.012 -2.902 -2.557 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.555 -3.609 -1.048 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.719 -0.762 -1.606 1.00 0.00 H new ATOM 0 HD3 PRO A 23 9.352 -1.763 -0.215 1.00 0.00 H new ATOM 370 N VAL A 24 12.392 0.803 -1.933 1.00 0.00 N ATOM 371 CA VAL A 24 12.900 1.995 -2.597 1.00 0.00 C ATOM 372 C VAL A 24 13.670 2.872 -1.610 1.00 0.00 C ATOM 373 O VAL A 24 14.746 3.362 -1.924 1.00 0.00 O ATOM 374 CB VAL A 24 11.790 2.810 -3.310 1.00 0.00 C ATOM 375 CG1 VAL A 24 10.884 1.882 -4.085 1.00 0.00 C ATOM 376 CG2 VAL A 24 10.983 3.671 -2.354 1.00 0.00 C ATOM 0 H VAL A 24 11.403 0.840 -1.686 1.00 0.00 H new ATOM 0 HA VAL A 24 13.581 1.654 -3.377 1.00 0.00 H new ATOM 0 HB VAL A 24 12.286 3.494 -3.998 1.00 0.00 H new ATOM 0 HG11 VAL A 24 10.107 2.463 -4.582 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.468 1.343 -4.831 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.422 1.170 -3.401 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.222 4.218 -2.911 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.502 3.036 -1.610 1.00 0.00 H new ATOM 0 HG23 VAL A 24 11.645 4.378 -1.854 1.00 0.00 H new ATOM 386 N VAL A 25 13.143 3.027 -0.399 1.00 0.00 N ATOM 387 CA VAL A 25 13.818 3.802 0.639 1.00 0.00 C ATOM 388 C VAL A 25 15.056 3.084 1.095 1.00 0.00 C ATOM 389 O VAL A 25 16.019 3.684 1.549 1.00 0.00 O ATOM 390 CB VAL A 25 12.889 4.057 1.834 1.00 0.00 C ATOM 391 CG1 VAL A 25 13.623 4.775 2.957 1.00 0.00 C ATOM 392 CG2 VAL A 25 11.704 4.873 1.368 1.00 0.00 C ATOM 0 H VAL A 25 12.250 2.626 -0.111 1.00 0.00 H new ATOM 0 HA VAL A 25 14.096 4.766 0.214 1.00 0.00 H new ATOM 0 HB VAL A 25 12.545 3.101 2.228 1.00 0.00 H new ATOM 0 HG11 VAL A 25 12.940 4.942 3.790 1.00 0.00 H new ATOM 0 HG12 VAL A 25 14.461 4.164 3.292 1.00 0.00 H new ATOM 0 HG13 VAL A 25 13.994 5.734 2.594 1.00 0.00 H new ATOM 0 HG21 VAL A 25 11.037 5.060 2.210 1.00 0.00 H new ATOM 0 HG22 VAL A 25 12.053 5.823 0.964 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.166 4.325 0.594 1.00 0.00 H new ATOM 402 N ALA A 26 15.037 1.794 0.926 1.00 0.00 N ATOM 403 CA ALA A 26 16.194 0.982 1.192 1.00 0.00 C ATOM 404 C ALA A 26 17.281 1.255 0.164 1.00 0.00 C ATOM 405 O ALA A 26 18.409 0.800 0.301 1.00 0.00 O ATOM 406 CB ALA A 26 15.763 -0.453 1.194 1.00 0.00 C ATOM 0 H ALA A 26 14.222 1.274 0.601 1.00 0.00 H new ATOM 0 HA ALA A 26 16.621 1.224 2.165 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.624 -1.091 1.394 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.011 -0.606 1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 26 15.341 -0.707 0.222 1.00 0.00 H new ATOM 412 N ALA A 27 16.919 2.019 -0.860 1.00 0.00 N ATOM 413 CA ALA A 27 17.867 2.475 -1.860 1.00 0.00 C ATOM 414 C ALA A 27 18.154 3.961 -1.670 1.00 0.00 C ATOM 415 O ALA A 27 19.251 4.439 -1.955 1.00 0.00 O ATOM 416 CB ALA A 27 17.324 2.213 -3.258 1.00 0.00 C ATOM 0 H ALA A 27 15.963 2.337 -1.017 1.00 0.00 H new ATOM 0 HA ALA A 27 18.799 1.922 -1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 27 18.044 2.560 -3.999 1.00 0.00 H new ATOM 0 HB2 ALA A 27 17.155 1.144 -3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 27 16.383 2.748 -3.389 1.00 0.00 H new ATOM 422 N PHE A 28 17.159 4.681 -1.164 1.00 0.00 N ATOM 423 CA PHE A 28 17.280 6.113 -0.927 1.00 0.00 C ATOM 424 C PHE A 28 18.080 6.375 0.335 1.00 0.00 C ATOM 425 O PHE A 28 18.850 7.332 0.417 1.00 0.00 O ATOM 426 CB PHE A 28 15.894 6.747 -0.815 1.00 0.00 C ATOM 427 CG PHE A 28 15.248 7.006 -2.129 1.00 0.00 C ATOM 428 CD1 PHE A 28 14.366 6.088 -2.632 1.00 0.00 C ATOM 429 CD2 PHE A 28 15.516 8.151 -2.859 1.00 0.00 C ATOM 430 CE1 PHE A 28 13.753 6.282 -3.834 1.00 0.00 C ATOM 431 CE2 PHE A 28 14.901 8.362 -4.079 1.00 0.00 C ATOM 432 CZ PHE A 28 14.015 7.423 -4.569 1.00 0.00 C ATOM 0 H PHE A 28 16.252 4.291 -0.908 1.00 0.00 H new ATOM 0 HA PHE A 28 17.805 6.562 -1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 28 15.251 6.092 -0.227 1.00 0.00 H new ATOM 0 HB3 PHE A 28 15.977 7.687 -0.269 1.00 0.00 H new ATOM 0 HD1 PHE A 28 14.152 5.193 -2.066 1.00 0.00 H new ATOM 0 HD2 PHE A 28 16.209 8.884 -2.473 1.00 0.00 H new ATOM 0 HE1 PHE A 28 13.062 5.543 -4.212 1.00 0.00 H new ATOM 0 HE2 PHE A 28 15.112 9.257 -4.646 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.530 7.579 -5.521 1.00 0.00 H new ATOM 442 N ALA A 29 17.885 5.511 1.311 1.00 0.00 N ATOM 443 CA ALA A 29 18.553 5.622 2.589 1.00 0.00 C ATOM 444 C ALA A 29 19.918 4.949 2.546 1.00 0.00 C ATOM 445 O ALA A 29 20.936 5.593 2.804 1.00 0.00 O ATOM 446 CB ALA A 29 17.682 5.011 3.670 1.00 0.00 C ATOM 0 H ALA A 29 17.257 4.711 1.238 1.00 0.00 H new ATOM 0 HA ALA A 29 18.713 6.676 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 29 18.185 5.095 4.633 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.729 5.539 3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 29 17.505 3.960 3.443 1.00 0.00 H new ATOM 452 N ARG A 30 19.956 3.659 2.213 1.00 0.00 N ATOM 453 CA ARG A 30 21.223 2.946 2.172 1.00 0.00 C ATOM 454 C ARG A 30 21.359 2.135 0.880 1.00 0.00 C ATOM 455 O ARG A 30 21.191 0.899 0.913 1.00 0.00 O ATOM 456 CB ARG A 30 21.400 2.050 3.413 1.00 0.00 C ATOM 457 CG ARG A 30 20.291 1.028 3.642 1.00 0.00 C ATOM 458 CD ARG A 30 19.042 1.645 4.252 1.00 0.00 C ATOM 459 NE ARG A 30 17.927 0.707 4.232 1.00 0.00 N ATOM 460 CZ ARG A 30 16.812 0.845 4.945 1.00 0.00 C ATOM 461 NH1 ARG A 30 16.628 1.921 5.698 1.00 0.00 N ATOM 462 NH2 ARG A 30 15.874 -0.095 4.897 1.00 0.00 N ATOM 463 OXT ARG A 30 21.636 2.749 -0.171 1.00 0.00 O ATOM 0 H ARG A 30 19.138 3.099 1.973 1.00 0.00 H new ATOM 0 HA ARG A 30 22.021 3.688 2.184 1.00 0.00 H new ATOM 0 HB2 ARG A 30 22.348 1.519 3.326 1.00 0.00 H new ATOM 0 HB3 ARG A 30 21.472 2.688 4.294 1.00 0.00 H new ATOM 0 HG2 ARG A 30 20.033 0.559 2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.659 0.239 4.298 1.00 0.00 H new ATOM 0 HD2 ARG A 30 19.247 1.948 5.279 1.00 0.00 H new ATOM 0 HD3 ARG A 30 18.772 2.546 3.701 1.00 0.00 H new ATOM 0 HE ARG A 30 18.007 -0.112 3.630 1.00 0.00 H new ATOM 0 HH11 ARG A 30 17.343 2.648 5.733 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.771 2.022 6.243 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.009 -0.921 4.314 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.019 0.010 5.443 1.00 0.00 H new TER 477 ARG A 30