USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 292 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 6 GLN : amide:sc= 0.282 K(o=0.71,f=-0.1) USER MOD Set 1.2: A 10 ASN : amide:sc= 0.429 K(o=0.71,f=-0.1) USER MOD Single : A 1 SER N :NH3+ -105:sc= 0.0718 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 40:sc= 0.653 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -4.74! C(o=-4.7!,f=-5.5!) USER MOD Single : A 13 LYS NZ :NH3+ -140:sc= 0.784 (180deg=-0.265) USER MOD Single : A 14 HIS : no HD1:sc= -0.548 X(o=-0.55,f=-0.11) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 17 SER OG : rot 180:sc= 0.0134 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -179:sc= 0.419 (180deg=0.417) USER MOD Single : A 27 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.595) USER MOD Single : A 29 GLN : amide:sc= 0.217 X(o=0.22,f=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 28.061 -0.949 5.118 1.00 0.00 N ATOM 2 CA SER A 1 27.418 -1.851 6.131 1.00 0.00 C ATOM 3 C SER A 1 25.932 -2.048 5.818 1.00 0.00 C ATOM 4 O SER A 1 25.324 -1.271 5.093 1.00 0.00 O ATOM 5 CB SER A 1 27.550 -1.249 7.536 1.00 0.00 C ATOM 6 OG SER A 1 28.927 -1.148 7.879 1.00 0.00 O ATOM 0 H1 SER A 1 28.644 -1.515 4.469 1.00 0.00 H new ATOM 0 H2 SER A 1 27.324 -0.453 4.577 1.00 0.00 H new ATOM 0 H3 SER A 1 28.661 -0.253 5.604 1.00 0.00 H new ATOM 0 HA SER A 1 27.926 -2.814 6.090 1.00 0.00 H new ATOM 0 HB2 SER A 1 27.083 -0.265 7.567 1.00 0.00 H new ATOM 0 HB3 SER A 1 27.028 -1.873 8.262 1.00 0.00 H new ATOM 0 HG SER A 1 29.013 -0.762 8.776 1.00 0.00 H new ATOM 14 N VAL A 2 25.357 -3.093 6.380 1.00 0.00 N ATOM 15 CA VAL A 2 23.902 -3.408 6.173 1.00 0.00 C ATOM 16 C VAL A 2 23.030 -2.209 6.612 1.00 0.00 C ATOM 17 O VAL A 2 23.158 -1.698 7.714 1.00 0.00 O ATOM 18 CB VAL A 2 23.537 -4.689 6.960 1.00 0.00 C ATOM 19 CG1 VAL A 2 23.951 -4.576 8.441 1.00 0.00 C ATOM 20 CG2 VAL A 2 22.034 -4.955 6.877 1.00 0.00 C ATOM 0 H VAL A 2 25.846 -3.752 6.985 1.00 0.00 H new ATOM 0 HA VAL A 2 23.711 -3.587 5.115 1.00 0.00 H new ATOM 0 HB VAL A 2 24.082 -5.517 6.507 1.00 0.00 H new ATOM 0 HG11 VAL A 2 23.680 -5.492 8.965 1.00 0.00 H new ATOM 0 HG12 VAL A 2 25.028 -4.425 8.507 1.00 0.00 H new ATOM 0 HG13 VAL A 2 23.437 -3.731 8.899 1.00 0.00 H new ATOM 0 HG21 VAL A 2 21.793 -5.859 7.436 1.00 0.00 H new ATOM 0 HG22 VAL A 2 21.491 -4.111 7.302 1.00 0.00 H new ATOM 0 HG23 VAL A 2 21.745 -5.085 5.834 1.00 0.00 H new ATOM 30 N SER A 3 22.158 -1.767 5.730 1.00 0.00 N ATOM 31 CA SER A 3 21.256 -0.598 6.029 1.00 0.00 C ATOM 32 C SER A 3 20.098 -0.577 5.012 1.00 0.00 C ATOM 33 O SER A 3 20.220 -0.031 3.923 1.00 0.00 O ATOM 34 CB SER A 3 22.053 0.716 5.939 1.00 0.00 C ATOM 35 OG SER A 3 22.567 1.052 7.222 1.00 0.00 O ATOM 0 H SER A 3 22.031 -2.172 4.802 1.00 0.00 H new ATOM 0 HA SER A 3 20.854 -0.698 7.037 1.00 0.00 H new ATOM 0 HB2 SER A 3 22.870 0.609 5.225 1.00 0.00 H new ATOM 0 HB3 SER A 3 21.412 1.517 5.572 1.00 0.00 H new ATOM 0 HG SER A 3 22.874 0.239 7.675 1.00 0.00 H new ATOM 41 N GLU A 4 18.981 -1.183 5.364 1.00 0.00 N ATOM 42 CA GLU A 4 17.791 -1.233 4.437 1.00 0.00 C ATOM 43 C GLU A 4 16.521 -1.676 5.199 1.00 0.00 C ATOM 44 O GLU A 4 15.477 -1.077 5.030 1.00 0.00 O ATOM 45 CB GLU A 4 18.076 -2.167 3.222 1.00 0.00 C ATOM 46 CG GLU A 4 18.188 -3.662 3.618 1.00 0.00 C ATOM 47 CD GLU A 4 19.424 -3.911 4.500 1.00 0.00 C ATOM 48 OE1 GLU A 4 20.529 -3.823 3.988 1.00 0.00 O ATOM 49 OE2 GLU A 4 19.238 -4.180 5.676 1.00 0.00 O ATOM 0 H GLU A 4 18.841 -1.649 6.260 1.00 0.00 H new ATOM 0 HA GLU A 4 17.615 -0.229 4.051 1.00 0.00 H new ATOM 0 HB2 GLU A 4 17.280 -2.051 2.487 1.00 0.00 H new ATOM 0 HB3 GLU A 4 19.002 -1.854 2.740 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.289 -3.968 4.152 1.00 0.00 H new ATOM 0 HG3 GLU A 4 18.249 -4.276 2.719 1.00 0.00 H new ATOM 56 N ILE A 5 16.608 -2.701 6.044 1.00 0.00 N ATOM 57 CA ILE A 5 15.415 -3.174 6.833 1.00 0.00 C ATOM 58 C ILE A 5 14.994 -2.077 7.843 1.00 0.00 C ATOM 59 O ILE A 5 13.814 -1.852 8.042 1.00 0.00 O ATOM 60 CB ILE A 5 15.759 -4.521 7.537 1.00 0.00 C ATOM 61 CG1 ILE A 5 14.468 -5.212 8.058 1.00 0.00 C ATOM 62 CG2 ILE A 5 16.781 -4.330 8.676 1.00 0.00 C ATOM 63 CD1 ILE A 5 13.936 -4.568 9.354 1.00 0.00 C ATOM 0 H ILE A 5 17.464 -3.228 6.216 1.00 0.00 H new ATOM 0 HA ILE A 5 14.568 -3.354 6.170 1.00 0.00 H new ATOM 0 HB ILE A 5 16.223 -5.170 6.794 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.697 -5.163 7.289 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.672 -6.268 8.238 1.00 0.00 H new ATOM 0 HG21 ILE A 5 16.993 -5.293 9.140 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.703 -3.911 8.272 1.00 0.00 H new ATOM 0 HG23 ILE A 5 16.371 -3.650 9.423 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.034 -5.088 9.675 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.694 -4.641 10.134 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.704 -3.519 9.170 1.00 0.00 H new ATOM 75 N GLN A 6 15.954 -1.379 8.447 1.00 0.00 N ATOM 76 CA GLN A 6 15.629 -0.274 9.418 1.00 0.00 C ATOM 77 C GLN A 6 14.836 0.820 8.686 1.00 0.00 C ATOM 78 O GLN A 6 13.782 1.224 9.142 1.00 0.00 O ATOM 79 CB GLN A 6 16.943 0.295 10.001 1.00 0.00 C ATOM 80 CG GLN A 6 16.682 1.577 10.819 1.00 0.00 C ATOM 81 CD GLN A 6 17.023 2.814 9.969 1.00 0.00 C ATOM 82 OE1 GLN A 6 18.167 3.032 9.625 1.00 0.00 O ATOM 83 NE2 GLN A 6 16.074 3.636 9.608 1.00 0.00 N ATOM 0 H GLN A 6 16.951 -1.535 8.302 1.00 0.00 H new ATOM 0 HA GLN A 6 15.022 -0.656 10.239 1.00 0.00 H new ATOM 0 HB2 GLN A 6 17.417 -0.454 10.635 1.00 0.00 H new ATOM 0 HB3 GLN A 6 17.639 0.513 9.191 1.00 0.00 H new ATOM 0 HG2 GLN A 6 15.638 1.615 11.131 1.00 0.00 H new ATOM 0 HG3 GLN A 6 17.286 1.570 11.727 1.00 0.00 H new ATOM 0 HE21 GLN A 6 15.111 3.460 9.893 1.00 0.00 H new ATOM 0 HE22 GLN A 6 16.296 4.454 9.041 1.00 0.00 H new ATOM 92 N LEU A 7 15.327 1.269 7.546 1.00 0.00 N ATOM 93 CA LEU A 7 14.597 2.313 6.754 1.00 0.00 C ATOM 94 C LEU A 7 13.241 1.735 6.304 1.00 0.00 C ATOM 95 O LEU A 7 12.224 2.381 6.443 1.00 0.00 O ATOM 96 CB LEU A 7 15.427 2.713 5.518 1.00 0.00 C ATOM 97 CG LEU A 7 16.757 3.355 5.955 1.00 0.00 C ATOM 98 CD1 LEU A 7 17.928 2.441 5.572 1.00 0.00 C ATOM 99 CD2 LEU A 7 16.926 4.713 5.263 1.00 0.00 C ATOM 0 H LEU A 7 16.205 0.954 7.133 1.00 0.00 H new ATOM 0 HA LEU A 7 14.439 3.198 7.371 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.624 1.835 4.903 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.862 3.413 4.902 1.00 0.00 H new ATOM 0 HG LEU A 7 16.746 3.495 7.036 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.866 2.901 5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.814 1.477 6.068 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.937 2.295 4.492 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.868 5.165 5.574 1.00 0.00 H new ATOM 0 HD22 LEU A 7 16.930 4.573 4.182 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.100 5.368 5.540 1.00 0.00 H new ATOM 111 N MET A 8 13.240 0.510 5.788 1.00 0.00 N ATOM 112 CA MET A 8 11.974 -0.164 5.322 1.00 0.00 C ATOM 113 C MET A 8 10.915 -0.223 6.438 1.00 0.00 C ATOM 114 O MET A 8 9.754 0.014 6.172 1.00 0.00 O ATOM 115 CB MET A 8 12.292 -1.595 4.862 1.00 0.00 C ATOM 116 CG MET A 8 11.288 -2.032 3.792 1.00 0.00 C ATOM 117 SD MET A 8 11.632 -3.741 3.304 1.00 0.00 S ATOM 118 CE MET A 8 10.340 -3.876 2.045 1.00 0.00 C ATOM 0 H MET A 8 14.081 -0.055 5.671 1.00 0.00 H new ATOM 0 HA MET A 8 11.571 0.423 4.497 1.00 0.00 H new ATOM 0 HB2 MET A 8 13.305 -1.642 4.463 1.00 0.00 H new ATOM 0 HB3 MET A 8 12.252 -2.277 5.711 1.00 0.00 H new ATOM 0 HG2 MET A 8 10.271 -1.950 4.177 1.00 0.00 H new ATOM 0 HG3 MET A 8 11.355 -1.375 2.925 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.367 -4.871 1.601 1.00 0.00 H new ATOM 0 HE2 MET A 8 9.366 -3.710 2.504 1.00 0.00 H new ATOM 0 HE3 MET A 8 10.508 -3.128 1.270 1.00 0.00 H new ATOM 128 N HIS A 9 11.290 -0.533 7.673 1.00 0.00 N ATOM 129 CA HIS A 9 10.266 -0.592 8.774 1.00 0.00 C ATOM 130 C HIS A 9 9.914 0.833 9.250 1.00 0.00 C ATOM 131 O HIS A 9 8.789 1.085 9.634 1.00 0.00 O ATOM 132 CB HIS A 9 10.744 -1.501 9.938 1.00 0.00 C ATOM 133 CG HIS A 9 11.756 -0.858 10.852 1.00 0.00 C ATOM 134 ND1 HIS A 9 11.451 0.200 11.701 1.00 0.00 N ATOM 135 CD2 HIS A 9 13.056 -1.169 11.104 1.00 0.00 C ATOM 136 CE1 HIS A 9 12.555 0.478 12.414 1.00 0.00 C ATOM 137 NE2 HIS A 9 13.565 -0.330 12.090 1.00 0.00 N ATOM 0 H HIS A 9 12.247 -0.744 7.957 1.00 0.00 H new ATOM 0 HA HIS A 9 9.355 -1.044 8.382 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.878 -1.801 10.528 1.00 0.00 H new ATOM 0 HB3 HIS A 9 11.176 -2.410 9.520 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.612 -1.953 10.611 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.617 1.259 13.157 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.507 -0.332 12.481 1.00 0.00 H new ATOM 145 N ASN A 10 10.863 1.759 9.230 1.00 0.00 N ATOM 146 CA ASN A 10 10.578 3.168 9.678 1.00 0.00 C ATOM 147 C ASN A 10 9.610 3.860 8.686 1.00 0.00 C ATOM 148 O ASN A 10 8.531 4.276 9.074 1.00 0.00 O ATOM 149 CB ASN A 10 11.892 3.964 9.774 1.00 0.00 C ATOM 150 CG ASN A 10 12.555 3.722 11.138 1.00 0.00 C ATOM 151 OD1 ASN A 10 13.640 3.189 11.208 1.00 0.00 O ATOM 152 ND2 ASN A 10 11.949 4.096 12.235 1.00 0.00 N ATOM 0 H ASN A 10 11.821 1.594 8.922 1.00 0.00 H new ATOM 0 HA ASN A 10 10.109 3.137 10.661 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.568 3.663 8.974 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.693 5.027 9.641 1.00 0.00 H new ATOM 0 HD21 ASN A 10 12.391 3.938 13.141 1.00 0.00 H new ATOM 0 HD22 ASN A 10 11.035 4.546 12.185 1.00 0.00 H new ATOM 159 N LEU A 11 9.983 3.969 7.416 1.00 0.00 N ATOM 160 CA LEU A 11 9.079 4.622 6.389 1.00 0.00 C ATOM 161 C LEU A 11 7.968 3.652 5.943 1.00 0.00 C ATOM 162 O LEU A 11 6.861 4.083 5.656 1.00 0.00 O ATOM 163 CB LEU A 11 9.899 5.107 5.165 1.00 0.00 C ATOM 164 CG LEU A 11 10.608 3.938 4.446 1.00 0.00 C ATOM 165 CD1 LEU A 11 9.893 3.617 3.135 1.00 0.00 C ATOM 166 CD2 LEU A 11 12.059 4.327 4.145 1.00 0.00 C ATOM 0 H LEU A 11 10.873 3.634 7.048 1.00 0.00 H new ATOM 0 HA LEU A 11 8.610 5.489 6.854 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.238 5.617 4.464 1.00 0.00 H new ATOM 0 HB3 LEU A 11 10.641 5.836 5.491 1.00 0.00 H new ATOM 0 HG LEU A 11 10.586 3.060 5.092 1.00 0.00 H new ATOM 0 HD11 LEU A 11 10.401 2.792 2.636 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.861 3.335 3.343 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.906 4.495 2.489 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.559 3.502 3.638 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.074 5.209 3.505 1.00 0.00 H new ATOM 0 HD23 LEU A 11 12.578 4.547 5.078 1.00 0.00 H new ATOM 178 N GLY A 12 8.243 2.359 5.901 1.00 0.00 N ATOM 179 CA GLY A 12 7.204 1.363 5.498 1.00 0.00 C ATOM 180 C GLY A 12 6.635 0.660 6.739 1.00 0.00 C ATOM 181 O GLY A 12 6.323 -0.517 6.682 1.00 0.00 O ATOM 0 H GLY A 12 9.152 1.957 6.132 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.402 1.863 4.954 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.638 0.627 4.821 1.00 0.00 H new ATOM 185 N LYS A 13 6.456 1.384 7.846 1.00 0.00 N ATOM 186 CA LYS A 13 5.849 0.775 9.090 1.00 0.00 C ATOM 187 C LYS A 13 4.427 0.285 8.744 1.00 0.00 C ATOM 188 O LYS A 13 3.983 -0.746 9.220 1.00 0.00 O ATOM 189 CB LYS A 13 5.779 1.831 10.212 1.00 0.00 C ATOM 190 CG LYS A 13 6.221 1.215 11.547 1.00 0.00 C ATOM 191 CD LYS A 13 5.045 0.462 12.195 1.00 0.00 C ATOM 192 CE LYS A 13 5.492 -0.944 12.629 1.00 0.00 C ATOM 193 NZ LYS A 13 5.583 -1.850 11.440 1.00 0.00 N ATOM 0 H LYS A 13 6.706 2.369 7.934 1.00 0.00 H new ATOM 0 HA LYS A 13 6.461 -0.058 9.436 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.418 2.678 9.965 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.762 2.214 10.299 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.055 0.532 11.383 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.576 1.997 12.218 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.678 1.018 13.058 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.218 0.387 11.489 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.460 -0.888 13.127 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.785 -1.351 13.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.218 -2.791 11.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.019 -1.457 10.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.576 -1.933 11.142 1.00 0.00 H new ATOM 207 N HIS A 14 3.752 1.011 7.871 1.00 0.00 N ATOM 208 CA HIS A 14 2.385 0.625 7.397 1.00 0.00 C ATOM 209 C HIS A 14 2.577 -0.194 6.107 1.00 0.00 C ATOM 210 O HIS A 14 2.002 -1.259 5.952 1.00 0.00 O ATOM 211 CB HIS A 14 1.507 1.875 7.078 1.00 0.00 C ATOM 212 CG HIS A 14 1.932 3.097 7.869 1.00 0.00 C ATOM 213 ND1 HIS A 14 1.285 3.494 9.027 1.00 0.00 N ATOM 214 CD2 HIS A 14 2.940 4.013 7.671 1.00 0.00 C ATOM 215 CE1 HIS A 14 1.902 4.604 9.476 1.00 0.00 C ATOM 216 NE2 HIS A 14 2.916 4.962 8.685 1.00 0.00 N ATOM 0 H HIS A 14 4.106 1.875 7.461 1.00 0.00 H new ATOM 0 HA HIS A 14 1.875 0.059 8.176 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.568 2.096 6.012 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.464 1.648 7.297 1.00 0.00 H new ATOM 0 HD2 HIS A 14 3.643 3.996 6.851 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.612 5.139 10.368 1.00 0.00 H new ATOM 0 HE2 HIS A 14 3.539 5.761 8.800 1.00 0.00 H new ATOM 224 N LEU A 15 3.394 0.312 5.182 1.00 0.00 N ATOM 225 CA LEU A 15 3.659 -0.402 3.883 1.00 0.00 C ATOM 226 C LEU A 15 5.022 0.067 3.307 1.00 0.00 C ATOM 227 O LEU A 15 5.980 -0.685 3.300 1.00 0.00 O ATOM 228 CB LEU A 15 2.522 -0.156 2.837 1.00 0.00 C ATOM 229 CG LEU A 15 1.504 0.934 3.277 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.920 2.308 2.750 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.116 0.597 2.725 1.00 0.00 C ATOM 0 H LEU A 15 3.888 1.199 5.283 1.00 0.00 H new ATOM 0 HA LEU A 15 3.687 -1.473 4.086 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.969 0.137 1.887 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.990 -1.091 2.663 1.00 0.00 H new ATOM 0 HG LEU A 15 1.482 0.959 4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.194 3.055 3.070 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.903 2.566 3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.960 2.283 1.661 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.595 1.363 3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.157 0.559 1.636 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.203 -0.372 3.110 1.00 0.00 H new ATOM 243 N ASN A 16 5.103 1.314 2.846 1.00 0.00 N ATOM 244 CA ASN A 16 6.357 1.905 2.270 1.00 0.00 C ATOM 245 C ASN A 16 6.040 3.349 1.812 1.00 0.00 C ATOM 246 O ASN A 16 4.890 3.765 1.795 1.00 0.00 O ATOM 247 CB ASN A 16 6.850 1.077 1.064 1.00 0.00 C ATOM 248 CG ASN A 16 8.382 1.091 1.014 1.00 0.00 C ATOM 249 OD1 ASN A 16 9.034 0.452 1.817 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.994 1.799 0.101 1.00 0.00 N ATOM 0 H ASN A 16 4.314 1.960 2.852 1.00 0.00 H new ATOM 0 HA ASN A 16 7.142 1.902 3.026 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.489 0.052 1.144 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.443 1.487 0.139 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.013 1.813 0.065 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.452 2.337 -0.575 1.00 0.00 H new ATOM 257 N SER A 17 7.050 4.104 1.447 1.00 0.00 N ATOM 258 CA SER A 17 6.856 5.531 0.982 1.00 0.00 C ATOM 259 C SER A 17 5.956 5.566 -0.268 1.00 0.00 C ATOM 260 O SER A 17 4.869 6.120 -0.218 1.00 0.00 O ATOM 261 CB SER A 17 8.217 6.185 0.676 1.00 0.00 C ATOM 262 OG SER A 17 9.053 5.265 -0.024 1.00 0.00 O ATOM 0 H SER A 17 8.021 3.792 1.449 1.00 0.00 H new ATOM 0 HA SER A 17 6.371 6.094 1.780 1.00 0.00 H new ATOM 0 HB2 SER A 17 8.071 7.085 0.078 1.00 0.00 H new ATOM 0 HB3 SER A 17 8.699 6.494 1.604 1.00 0.00 H new ATOM 0 HG SER A 17 9.916 5.688 -0.216 1.00 0.00 H new ATOM 268 N MET A 18 6.379 4.958 -1.373 1.00 0.00 N ATOM 269 CA MET A 18 5.516 4.939 -2.609 1.00 0.00 C ATOM 270 C MET A 18 4.309 4.008 -2.383 1.00 0.00 C ATOM 271 O MET A 18 3.244 4.259 -2.910 1.00 0.00 O ATOM 272 CB MET A 18 6.313 4.470 -3.831 1.00 0.00 C ATOM 273 CG MET A 18 5.606 4.964 -5.101 1.00 0.00 C ATOM 274 SD MET A 18 6.468 4.324 -6.561 1.00 0.00 S ATOM 275 CE MET A 18 5.003 3.995 -7.572 1.00 0.00 C ATOM 0 H MET A 18 7.276 4.481 -1.465 1.00 0.00 H new ATOM 0 HA MET A 18 5.166 5.954 -2.800 1.00 0.00 H new ATOM 0 HB2 MET A 18 7.331 4.859 -3.790 1.00 0.00 H new ATOM 0 HB3 MET A 18 6.387 3.383 -3.839 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.568 4.632 -5.104 1.00 0.00 H new ATOM 0 HG3 MET A 18 5.593 6.054 -5.122 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.310 3.587 -8.535 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.362 3.276 -7.061 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.454 4.923 -7.729 1.00 0.00 H new ATOM 285 N GLU A 19 4.452 2.963 -1.568 1.00 0.00 N ATOM 286 CA GLU A 19 3.286 2.056 -1.268 1.00 0.00 C ATOM 287 C GLU A 19 2.149 2.877 -0.616 1.00 0.00 C ATOM 288 O GLU A 19 0.992 2.530 -0.745 1.00 0.00 O ATOM 289 CB GLU A 19 3.708 0.956 -0.293 1.00 0.00 C ATOM 290 CG GLU A 19 4.418 -0.175 -1.041 1.00 0.00 C ATOM 291 CD GLU A 19 4.272 -1.479 -0.248 1.00 0.00 C ATOM 292 OE1 GLU A 19 3.237 -2.115 -0.373 1.00 0.00 O ATOM 293 OE2 GLU A 19 5.194 -1.819 0.473 1.00 0.00 O ATOM 0 H GLU A 19 5.324 2.708 -1.105 1.00 0.00 H new ATOM 0 HA GLU A 19 2.945 1.608 -2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.370 1.370 0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.832 0.565 0.225 1.00 0.00 H new ATOM 0 HG2 GLU A 19 3.990 -0.292 -2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.472 0.067 -1.173 1.00 0.00 H new ATOM 300 N ARG A 20 2.479 3.982 0.056 1.00 0.00 N ATOM 301 CA ARG A 20 1.438 4.856 0.702 1.00 0.00 C ATOM 302 C ARG A 20 0.881 5.917 -0.308 1.00 0.00 C ATOM 303 O ARG A 20 0.314 6.926 0.084 1.00 0.00 O ATOM 304 CB ARG A 20 2.077 5.565 1.892 1.00 0.00 C ATOM 305 CG ARG A 20 1.106 5.586 3.079 1.00 0.00 C ATOM 306 CD ARG A 20 1.796 6.191 4.307 1.00 0.00 C ATOM 307 NE ARG A 20 2.951 5.331 4.723 1.00 0.00 N ATOM 308 CZ ARG A 20 4.138 5.858 4.897 1.00 0.00 C ATOM 309 NH1 ARG A 20 4.436 6.443 6.032 1.00 0.00 N ATOM 310 NH2 ARG A 20 5.022 5.801 3.934 1.00 0.00 N ATOM 0 H ARG A 20 3.438 4.308 0.179 1.00 0.00 H new ATOM 0 HA ARG A 20 0.603 4.236 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.999 5.057 2.176 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.347 6.584 1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.220 6.168 2.825 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.769 4.574 3.302 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.146 7.198 4.078 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.084 6.279 5.128 1.00 0.00 H new ATOM 0 HE ARG A 20 2.812 4.331 4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.744 6.488 6.780 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.360 6.853 6.167 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.786 5.347 3.051 1.00 0.00 H new ATOM 0 HH22 ARG A 20 5.947 6.210 4.066 1.00 0.00 H new ATOM 324 N VAL A 21 0.988 5.641 -1.590 1.00 0.00 N ATOM 325 CA VAL A 21 0.420 6.529 -2.664 1.00 0.00 C ATOM 326 C VAL A 21 -0.559 5.690 -3.541 1.00 0.00 C ATOM 327 O VAL A 21 -1.580 6.185 -3.976 1.00 0.00 O ATOM 328 CB VAL A 21 1.571 7.159 -3.510 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.973 6.279 -4.704 1.00 0.00 C ATOM 330 CG2 VAL A 21 1.113 8.521 -4.036 1.00 0.00 C ATOM 0 H VAL A 21 1.460 4.811 -1.948 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.135 7.355 -2.219 1.00 0.00 H new ATOM 0 HB VAL A 21 2.441 7.256 -2.860 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.777 6.763 -5.259 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.315 5.309 -4.342 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.113 6.140 -5.359 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.911 8.969 -4.628 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.228 8.392 -4.658 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.874 9.174 -3.196 1.00 0.00 H new ATOM 340 N GLU A 22 -0.245 4.422 -3.775 1.00 0.00 N ATOM 341 CA GLU A 22 -1.118 3.506 -4.577 1.00 0.00 C ATOM 342 C GLU A 22 -2.187 2.891 -3.662 1.00 0.00 C ATOM 343 O GLU A 22 -3.335 2.763 -4.053 1.00 0.00 O ATOM 344 CB GLU A 22 -0.234 2.388 -5.126 1.00 0.00 C ATOM 345 CG GLU A 22 -0.009 2.560 -6.640 1.00 0.00 C ATOM 346 CD GLU A 22 0.614 3.934 -6.944 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.826 4.038 -6.877 1.00 0.00 O ATOM 348 OE2 GLU A 22 -0.135 4.856 -7.236 1.00 0.00 O ATOM 0 H GLU A 22 0.607 3.982 -3.428 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.605 4.052 -5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.726 2.390 -4.609 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.699 1.422 -4.931 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.645 1.769 -7.008 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.958 2.460 -7.167 1.00 0.00 H new ATOM 355 N TRP A 23 -1.798 2.530 -2.441 1.00 0.00 N ATOM 356 CA TRP A 23 -2.744 1.941 -1.419 1.00 0.00 C ATOM 357 C TRP A 23 -4.037 2.797 -1.326 1.00 0.00 C ATOM 358 O TRP A 23 -5.123 2.282 -1.177 1.00 0.00 O ATOM 359 CB TRP A 23 -2.005 1.948 -0.031 1.00 0.00 C ATOM 360 CG TRP A 23 -2.117 3.293 0.639 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.474 4.370 0.261 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.970 3.706 1.719 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.842 5.431 1.071 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.755 5.053 2.006 1.00 0.00 C ATOM 365 CE3 TRP A 23 -3.864 3.022 2.460 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.433 5.701 3.035 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.569 3.631 3.507 1.00 0.00 C ATOM 368 CH2 TRP A 23 -4.347 4.981 3.802 1.00 0.00 C ATOM 0 H TRP A 23 -0.838 2.624 -2.108 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.026 0.928 -1.705 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.431 1.180 0.615 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.954 1.696 -0.174 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.768 4.422 -0.554 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.474 6.378 0.978 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.041 1.979 2.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.253 6.747 3.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -5.281 3.060 4.084 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.877 5.458 4.613 1.00 0.00 H new ATOM 379 N LEU A 24 -3.858 4.109 -1.377 1.00 0.00 N ATOM 380 CA LEU A 24 -4.944 5.094 -1.243 1.00 0.00 C ATOM 381 C LEU A 24 -5.771 5.199 -2.521 1.00 0.00 C ATOM 382 O LEU A 24 -6.966 5.448 -2.462 1.00 0.00 O ATOM 383 CB LEU A 24 -4.333 6.421 -0.787 1.00 0.00 C ATOM 384 CG LEU A 24 -3.751 7.226 -1.968 1.00 0.00 C ATOM 385 CD1 LEU A 24 -4.846 8.074 -2.638 1.00 0.00 C ATOM 386 CD2 LEU A 24 -2.642 8.143 -1.459 1.00 0.00 C ATOM 0 H LEU A 24 -2.942 4.535 -1.515 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.659 4.773 -0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.094 7.016 -0.283 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.546 6.226 -0.058 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.350 6.528 -2.703 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.416 8.634 -3.468 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.635 7.421 -3.011 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.265 8.769 -1.910 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.230 8.712 -2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.049 8.829 -0.717 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.854 7.543 -1.004 1.00 0.00 H new ATOM 398 N ARG A 25 -5.158 4.955 -3.665 1.00 0.00 N ATOM 399 CA ARG A 25 -5.908 4.974 -4.954 1.00 0.00 C ATOM 400 C ARG A 25 -6.909 3.775 -4.994 1.00 0.00 C ATOM 401 O ARG A 25 -7.779 3.734 -5.848 1.00 0.00 O ATOM 402 CB ARG A 25 -4.916 4.851 -6.130 1.00 0.00 C ATOM 403 CG ARG A 25 -3.887 5.996 -6.089 1.00 0.00 C ATOM 404 CD ARG A 25 -3.908 6.780 -7.406 1.00 0.00 C ATOM 405 NE ARG A 25 -2.931 6.179 -8.367 1.00 0.00 N ATOM 406 CZ ARG A 25 -3.243 5.105 -9.048 1.00 0.00 C ATOM 407 NH1 ARG A 25 -4.152 5.165 -9.991 1.00 0.00 N ATOM 408 NH2 ARG A 25 -2.643 3.975 -8.780 1.00 0.00 N ATOM 0 H ARG A 25 -4.164 4.743 -3.752 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.458 5.911 -5.038 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.403 3.891 -6.082 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.458 4.875 -7.075 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.110 6.664 -5.257 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.890 5.591 -5.915 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.910 6.764 -7.834 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.657 7.825 -7.223 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.015 6.609 -8.493 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.617 6.049 -10.195 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.394 4.327 -10.520 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.937 3.934 -8.045 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.881 3.134 -9.306 1.00 0.00 H new ATOM 422 N LYS A 26 -6.776 2.793 -4.083 1.00 0.00 N ATOM 423 CA LYS A 26 -7.686 1.598 -4.067 1.00 0.00 C ATOM 424 C LYS A 26 -8.237 1.282 -2.638 1.00 0.00 C ATOM 425 O LYS A 26 -8.853 0.254 -2.468 1.00 0.00 O ATOM 426 CB LYS A 26 -6.865 0.388 -4.566 1.00 0.00 C ATOM 427 CG LYS A 26 -7.534 -0.255 -5.788 1.00 0.00 C ATOM 428 CD LYS A 26 -8.455 -1.395 -5.340 1.00 0.00 C ATOM 429 CE LYS A 26 -7.658 -2.689 -5.145 1.00 0.00 C ATOM 430 NZ LYS A 26 -8.500 -3.688 -4.420 1.00 0.00 N ATOM 0 H LYS A 26 -6.064 2.788 -3.353 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.546 1.806 -4.703 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.856 0.709 -4.825 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.771 -0.348 -3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.107 0.493 -6.335 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.774 -0.636 -6.470 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.951 -1.124 -4.408 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.236 -1.552 -6.084 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.351 -3.089 -6.111 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.748 -2.487 -4.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.954 -4.561 -4.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.786 -3.298 -3.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.348 -3.902 -4.983 1.00 0.00 H new ATOM 444 N LYS A 27 -8.025 2.132 -1.619 1.00 0.00 N ATOM 445 CA LYS A 27 -8.539 1.830 -0.195 1.00 0.00 C ATOM 446 C LYS A 27 -10.035 1.480 -0.218 1.00 0.00 C ATOM 447 O LYS A 27 -10.450 0.503 0.386 1.00 0.00 O ATOM 448 CB LYS A 27 -8.352 3.033 0.771 1.00 0.00 C ATOM 449 CG LYS A 27 -6.974 3.644 0.579 1.00 0.00 C ATOM 450 CD LYS A 27 -6.603 4.692 1.632 1.00 0.00 C ATOM 451 CE LYS A 27 -7.304 6.034 1.380 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.633 6.071 2.067 1.00 0.00 N ATOM 0 H LYS A 27 -7.523 3.015 -1.708 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.948 0.987 0.164 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.121 3.783 0.584 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.472 2.703 1.803 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.230 2.848 0.596 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.926 4.104 -0.408 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.872 4.323 2.622 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.523 4.841 1.630 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.679 6.851 1.741 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.438 6.185 0.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.358 6.409 1.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.882 5.115 2.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.584 6.714 2.883 1.00 0.00 H new ATOM 466 N LEU A 28 -10.835 2.272 -0.913 1.00 0.00 N ATOM 467 CA LEU A 28 -12.322 2.004 -0.998 1.00 0.00 C ATOM 468 C LEU A 28 -12.580 0.602 -1.595 1.00 0.00 C ATOM 469 O LEU A 28 -13.411 -0.136 -1.095 1.00 0.00 O ATOM 470 CB LEU A 28 -13.004 3.079 -1.879 1.00 0.00 C ATOM 471 CG LEU A 28 -14.178 3.754 -1.137 1.00 0.00 C ATOM 472 CD1 LEU A 28 -15.237 2.712 -0.746 1.00 0.00 C ATOM 473 CD2 LEU A 28 -13.667 4.468 0.122 1.00 0.00 C ATOM 0 H LEU A 28 -10.521 3.095 -1.427 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.741 2.044 0.007 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -12.272 3.833 -2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.368 2.621 -2.798 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.632 4.485 -1.805 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -16.057 3.205 -0.224 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -15.618 2.226 -1.644 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -14.788 1.965 -0.092 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -14.503 4.940 0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -13.195 3.743 0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.939 5.228 -0.161 1.00 0.00 H new ATOM 485 N GLN A 29 -11.858 0.232 -2.640 1.00 0.00 N ATOM 486 CA GLN A 29 -12.030 -1.128 -3.261 1.00 0.00 C ATOM 487 C GLN A 29 -11.297 -2.210 -2.423 1.00 0.00 C ATOM 488 O GLN A 29 -11.637 -3.379 -2.496 1.00 0.00 O ATOM 489 CB GLN A 29 -11.465 -1.111 -4.681 1.00 0.00 C ATOM 490 CG GLN A 29 -12.554 -0.712 -5.681 1.00 0.00 C ATOM 491 CD GLN A 29 -11.901 -0.115 -6.933 1.00 0.00 C ATOM 492 OE1 GLN A 29 -11.633 1.068 -6.982 1.00 0.00 O ATOM 493 NE2 GLN A 29 -11.626 -0.886 -7.951 1.00 0.00 N ATOM 0 H GLN A 29 -11.155 0.819 -3.089 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.092 -1.370 -3.287 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.633 -0.410 -4.740 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.071 -2.095 -4.935 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.153 -1.582 -5.950 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.230 0.013 -5.229 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.850 -1.880 -7.913 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.187 -0.494 -8.784 1.00 0.00 H new ATOM 502 N ASP A 30 -10.300 -1.829 -1.628 1.00 0.00 N ATOM 503 CA ASP A 30 -9.544 -2.814 -0.780 1.00 0.00 C ATOM 504 C ASP A 30 -10.428 -3.382 0.355 1.00 0.00 C ATOM 505 O ASP A 30 -10.071 -4.399 0.927 1.00 0.00 O ATOM 506 CB ASP A 30 -8.293 -2.141 -0.174 1.00 0.00 C ATOM 507 CG ASP A 30 -7.151 -2.057 -1.209 1.00 0.00 C ATOM 508 OD1 ASP A 30 -6.899 -3.041 -1.893 1.00 0.00 O ATOM 509 OD2 ASP A 30 -6.535 -1.008 -1.288 1.00 0.00 O ATOM 0 H ASP A 30 -9.982 -0.864 -1.537 1.00 0.00 H new ATOM 0 HA ASP A 30 -9.242 -3.641 -1.423 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -8.547 -1.140 0.174 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -7.958 -2.705 0.696 1.00 0.00 H new ATOM 514 N VAL A 31 -11.577 -2.763 0.673 1.00 0.00 N ATOM 515 CA VAL A 31 -12.492 -3.311 1.759 1.00 0.00 C ATOM 516 C VAL A 31 -12.757 -4.819 1.510 1.00 0.00 C ATOM 517 O VAL A 31 -12.722 -5.614 2.435 1.00 0.00 O ATOM 518 CB VAL A 31 -13.835 -2.533 1.807 1.00 0.00 C ATOM 519 CG1 VAL A 31 -13.575 -1.071 2.190 1.00 0.00 C ATOM 520 CG2 VAL A 31 -14.554 -2.578 0.445 1.00 0.00 C ATOM 0 H VAL A 31 -11.911 -1.909 0.226 1.00 0.00 H new ATOM 0 HA VAL A 31 -11.996 -3.184 2.721 1.00 0.00 H new ATOM 0 HB VAL A 31 -14.472 -3.008 2.553 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -14.521 -0.530 2.222 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.100 -1.031 3.170 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -12.919 -0.612 1.450 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -15.491 -2.025 0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.918 -2.127 -0.317 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -14.762 -3.614 0.177 1.00 0.00 H new ATOM 530 N HIS A 32 -12.968 -5.207 0.257 1.00 0.00 N ATOM 531 CA HIS A 32 -13.172 -6.651 -0.099 1.00 0.00 C ATOM 532 C HIS A 32 -12.251 -7.031 -1.301 1.00 0.00 C ATOM 533 O HIS A 32 -12.506 -7.997 -2.003 1.00 0.00 O ATOM 534 CB HIS A 32 -14.651 -6.877 -0.445 1.00 0.00 C ATOM 535 CG HIS A 32 -15.369 -7.440 0.749 1.00 0.00 C ATOM 536 ND1 HIS A 32 -15.748 -6.651 1.822 1.00 0.00 N ATOM 537 CD2 HIS A 32 -15.778 -8.714 1.057 1.00 0.00 C ATOM 538 CE1 HIS A 32 -16.358 -7.450 2.717 1.00 0.00 C ATOM 539 NE2 HIS A 32 -16.402 -8.717 2.300 1.00 0.00 N ATOM 0 H HIS A 32 -13.006 -4.568 -0.537 1.00 0.00 H new ATOM 0 HA HIS A 32 -12.908 -7.287 0.745 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -15.111 -5.937 -0.749 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -14.737 -7.561 -1.289 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -15.637 -9.582 0.430 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -16.763 -7.108 3.658 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -16.806 -9.516 2.788 1.00 0.00 H new ATOM 547 N ASN A 33 -11.162 -6.278 -1.504 1.00 0.00 N ATOM 548 CA ASN A 33 -10.163 -6.535 -2.603 1.00 0.00 C ATOM 549 C ASN A 33 -10.833 -6.677 -3.992 1.00 0.00 C ATOM 550 O ASN A 33 -10.838 -7.745 -4.589 1.00 0.00 O ATOM 551 CB ASN A 33 -9.326 -7.783 -2.256 1.00 0.00 C ATOM 552 CG ASN A 33 -8.469 -7.500 -1.013 1.00 0.00 C ATOM 553 OD1 ASN A 33 -8.639 -8.133 0.006 1.00 0.00 O ATOM 554 ND2 ASN A 33 -7.549 -6.567 -1.051 1.00 0.00 N ATOM 0 H ASN A 33 -10.930 -5.471 -0.925 1.00 0.00 H new ATOM 0 HA ASN A 33 -9.507 -5.667 -2.671 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.982 -8.634 -2.072 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -8.687 -8.050 -3.098 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.981 -6.377 -0.225 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.401 -6.031 -1.906 1.00 0.00 H new ATOM 561 N PHE A 34 -11.366 -5.588 -4.517 1.00 0.00 N ATOM 562 CA PHE A 34 -12.005 -5.616 -5.885 1.00 0.00 C ATOM 563 C PHE A 34 -11.774 -4.255 -6.613 1.00 0.00 C ATOM 564 O PHE A 34 -10.661 -3.752 -6.538 1.00 0.00 O ATOM 565 CB PHE A 34 -13.517 -5.997 -5.791 1.00 0.00 C ATOM 566 CG PHE A 34 -14.270 -5.293 -4.659 1.00 0.00 C ATOM 567 CD1 PHE A 34 -14.047 -3.941 -4.346 1.00 0.00 C ATOM 568 CD2 PHE A 34 -15.229 -6.017 -3.939 1.00 0.00 C ATOM 569 CE1 PHE A 34 -14.778 -3.329 -3.321 1.00 0.00 C ATOM 570 CE2 PHE A 34 -15.956 -5.401 -2.917 1.00 0.00 C ATOM 571 CZ PHE A 34 -15.730 -4.059 -2.607 1.00 0.00 C ATOM 572 OXT PHE A 34 -12.688 -3.746 -7.253 1.00 0.00 O ATOM 0 H PHE A 34 -11.386 -4.679 -4.056 1.00 0.00 H new ATOM 0 HA PHE A 34 -11.529 -6.392 -6.484 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.000 -5.758 -6.738 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -13.601 -7.075 -5.653 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.311 -3.374 -4.897 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.407 -7.056 -4.175 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -14.605 -2.290 -3.082 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -16.694 -5.964 -2.366 1.00 0.00 H new ATOM 0 HZ PHE A 34 -16.291 -3.586 -1.815 1.00 0.00 H new TER 582 PHE A 34