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 9 HIS : no HD1:sc= -4.56! C(o=-5.2!,f=-5.6!) USER MOD Set 1.2: A 10 ASN : amide:sc= -0.672 K(o=-5.2,f=-8.5!) USER MOD Single : A 1 SER N :NH3+ -106:sc= 0.057 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.166 USER MOD Single : A 6 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.00012) USER MOD Single : A 8 MET CE :methyl 167:sc= -0.146 (180deg=-0.373) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.896 K(o=-0.9,f=0.027) USER MOD Single : A 16 ASN : amide:sc= -0.0226 K(o=-0.023,f=-8.6!) USER MOD Single : A 17 SER OG : rot 180:sc= -0.0111 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -176:sc=-0.00012 (180deg=-0.0303) USER MOD Single : A 27 LYS NZ :NH3+ 151:sc= -0.297 (180deg=-1.24) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.0176 X(o=-0.018,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 18.559 -0.716 -10.215 1.00 0.00 N ATOM 2 CA SER A 1 18.573 -1.714 -9.093 1.00 0.00 C ATOM 3 C SER A 1 17.176 -2.339 -8.906 1.00 0.00 C ATOM 4 O SER A 1 16.177 -1.793 -9.354 1.00 0.00 O ATOM 5 CB SER A 1 18.998 -1.025 -7.788 1.00 0.00 C ATOM 6 OG SER A 1 20.387 -0.721 -7.851 1.00 0.00 O ATOM 0 H1 SER A 1 19.042 -1.118 -11.044 1.00 0.00 H new ATOM 0 H2 SER A 1 17.575 -0.488 -10.464 1.00 0.00 H new ATOM 0 H3 SER A 1 19.050 0.150 -9.915 1.00 0.00 H new ATOM 0 HA SER A 1 19.284 -2.502 -9.342 1.00 0.00 H new ATOM 0 HB2 SER A 1 18.420 -0.113 -7.639 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.794 -1.674 -6.937 1.00 0.00 H new ATOM 0 HG SER A 1 20.663 -0.279 -7.021 1.00 0.00 H new ATOM 14 N VAL A 2 17.108 -3.482 -8.241 1.00 0.00 N ATOM 15 CA VAL A 2 15.783 -4.172 -8.003 1.00 0.00 C ATOM 16 C VAL A 2 14.939 -3.387 -6.979 1.00 0.00 C ATOM 17 O VAL A 2 15.471 -2.670 -6.142 1.00 0.00 O ATOM 18 CB VAL A 2 15.995 -5.612 -7.479 1.00 0.00 C ATOM 19 CG1 VAL A 2 16.662 -6.466 -8.559 1.00 0.00 C ATOM 20 CG2 VAL A 2 16.869 -5.618 -6.210 1.00 0.00 C ATOM 0 H VAL A 2 17.916 -3.968 -7.852 1.00 0.00 H new ATOM 0 HA VAL A 2 15.258 -4.211 -8.957 1.00 0.00 H new ATOM 0 HB VAL A 2 15.019 -6.028 -7.230 1.00 0.00 H new ATOM 0 HG11 VAL A 2 16.808 -7.479 -8.183 1.00 0.00 H new ATOM 0 HG12 VAL A 2 16.026 -6.496 -9.444 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.628 -6.033 -8.820 1.00 0.00 H new ATOM 0 HG21 VAL A 2 17.001 -6.643 -5.864 1.00 0.00 H new ATOM 0 HG22 VAL A 2 17.842 -5.183 -6.437 1.00 0.00 H new ATOM 0 HG23 VAL A 2 16.382 -5.032 -5.430 1.00 0.00 H new ATOM 30 N SER A 3 13.626 -3.532 -7.041 1.00 0.00 N ATOM 31 CA SER A 3 12.726 -2.816 -6.075 1.00 0.00 C ATOM 32 C SER A 3 11.719 -3.791 -5.405 1.00 0.00 C ATOM 33 O SER A 3 10.765 -3.350 -4.779 1.00 0.00 O ATOM 34 CB SER A 3 11.967 -1.709 -6.822 1.00 0.00 C ATOM 35 OG SER A 3 11.492 -0.744 -5.887 1.00 0.00 O ATOM 0 H SER A 3 13.143 -4.118 -7.722 1.00 0.00 H new ATOM 0 HA SER A 3 13.340 -2.382 -5.286 1.00 0.00 H new ATOM 0 HB2 SER A 3 12.622 -1.233 -7.551 1.00 0.00 H new ATOM 0 HB3 SER A 3 11.131 -2.136 -7.376 1.00 0.00 H new ATOM 0 HG SER A 3 11.009 -0.037 -6.364 1.00 0.00 H new ATOM 41 N GLU A 4 11.929 -5.103 -5.503 1.00 0.00 N ATOM 42 CA GLU A 4 10.991 -6.087 -4.848 1.00 0.00 C ATOM 43 C GLU A 4 11.100 -5.956 -3.310 1.00 0.00 C ATOM 44 O GLU A 4 10.095 -5.944 -2.623 1.00 0.00 O ATOM 45 CB GLU A 4 11.289 -7.533 -5.344 1.00 0.00 C ATOM 46 CG GLU A 4 12.513 -8.180 -4.650 1.00 0.00 C ATOM 47 CD GLU A 4 13.823 -7.643 -5.245 1.00 0.00 C ATOM 48 OE1 GLU A 4 14.251 -8.169 -6.258 1.00 0.00 O ATOM 49 OE2 GLU A 4 14.373 -6.714 -4.676 1.00 0.00 O ATOM 0 H GLU A 4 12.708 -5.525 -6.008 1.00 0.00 H new ATOM 0 HA GLU A 4 9.962 -5.864 -5.129 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.411 -8.156 -5.172 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.460 -7.512 -6.420 1.00 0.00 H new ATOM 0 HG2 GLU A 4 12.482 -7.973 -3.580 1.00 0.00 H new ATOM 0 HG3 GLU A 4 12.472 -9.263 -4.766 1.00 0.00 H new ATOM 56 N ILE A 5 12.310 -5.810 -2.784 1.00 0.00 N ATOM 57 CA ILE A 5 12.507 -5.629 -1.300 1.00 0.00 C ATOM 58 C ILE A 5 12.004 -4.229 -0.885 1.00 0.00 C ATOM 59 O ILE A 5 11.475 -4.064 0.201 1.00 0.00 O ATOM 60 CB ILE A 5 13.999 -5.798 -0.908 1.00 0.00 C ATOM 61 CG1 ILE A 5 14.912 -4.855 -1.729 1.00 0.00 C ATOM 62 CG2 ILE A 5 14.429 -7.251 -1.147 1.00 0.00 C ATOM 63 CD1 ILE A 5 15.364 -3.679 -0.859 1.00 0.00 C ATOM 0 H ILE A 5 13.173 -5.809 -3.328 1.00 0.00 H new ATOM 0 HA ILE A 5 11.936 -6.395 -0.776 1.00 0.00 H new ATOM 0 HB ILE A 5 14.102 -5.541 0.146 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.780 -5.403 -2.095 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.376 -4.487 -2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.477 -7.370 -0.872 1.00 0.00 H new ATOM 0 HG22 ILE A 5 13.816 -7.916 -0.539 1.00 0.00 H new ATOM 0 HG23 ILE A 5 14.300 -7.500 -2.200 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.006 -3.020 -1.443 1.00 0.00 H new ATOM 0 HD12 ILE A 5 14.491 -3.124 -0.515 1.00 0.00 H new ATOM 0 HD13 ILE A 5 15.917 -4.055 0.002 1.00 0.00 H new ATOM 75 N GLN A 6 12.145 -3.230 -1.757 1.00 0.00 N ATOM 76 CA GLN A 6 11.657 -1.846 -1.445 1.00 0.00 C ATOM 77 C GLN A 6 10.123 -1.869 -1.334 1.00 0.00 C ATOM 78 O GLN A 6 9.575 -1.349 -0.383 1.00 0.00 O ATOM 79 CB GLN A 6 12.101 -0.880 -2.555 1.00 0.00 C ATOM 80 CG GLN A 6 11.821 0.575 -2.145 1.00 0.00 C ATOM 81 CD GLN A 6 11.180 1.325 -3.319 1.00 0.00 C ATOM 82 OE1 GLN A 6 11.864 1.974 -4.083 1.00 0.00 O ATOM 83 NE2 GLN A 6 9.890 1.259 -3.501 1.00 0.00 N ATOM 0 H GLN A 6 12.582 -3.329 -2.673 1.00 0.00 H new ATOM 0 HA GLN A 6 12.079 -1.506 -0.500 1.00 0.00 H new ATOM 0 HB2 GLN A 6 13.165 -1.010 -2.754 1.00 0.00 H new ATOM 0 HB3 GLN A 6 11.573 -1.112 -3.480 1.00 0.00 H new ATOM 0 HG2 GLN A 6 11.159 0.599 -1.280 1.00 0.00 H new ATOM 0 HG3 GLN A 6 12.749 1.065 -1.850 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.312 0.714 -2.861 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.459 1.752 -4.283 1.00 0.00 H new ATOM 92 N LEU A 7 9.443 -2.508 -2.276 1.00 0.00 N ATOM 93 CA LEU A 7 7.943 -2.622 -2.215 1.00 0.00 C ATOM 94 C LEU A 7 7.549 -3.494 -1.000 1.00 0.00 C ATOM 95 O LEU A 7 6.550 -3.230 -0.351 1.00 0.00 O ATOM 96 CB LEU A 7 7.412 -3.276 -3.513 1.00 0.00 C ATOM 97 CG LEU A 7 6.871 -2.219 -4.502 1.00 0.00 C ATOM 98 CD1 LEU A 7 5.635 -1.521 -3.918 1.00 0.00 C ATOM 99 CD2 LEU A 7 7.950 -1.173 -4.816 1.00 0.00 C ATOM 0 H LEU A 7 9.870 -2.956 -3.087 1.00 0.00 H new ATOM 0 HA LEU A 7 7.508 -1.628 -2.113 1.00 0.00 H new ATOM 0 HB2 LEU A 7 8.212 -3.844 -3.988 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.620 -3.984 -3.267 1.00 0.00 H new ATOM 0 HG LEU A 7 6.591 -2.730 -5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.267 -0.780 -4.627 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.856 -2.259 -3.728 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.903 -1.028 -2.984 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.551 -0.437 -5.514 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.252 -0.674 -3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.814 -1.665 -5.262 1.00 0.00 H new ATOM 111 N MET A 8 8.345 -4.520 -0.687 1.00 0.00 N ATOM 112 CA MET A 8 8.056 -5.414 0.491 1.00 0.00 C ATOM 113 C MET A 8 8.097 -4.588 1.791 1.00 0.00 C ATOM 114 O MET A 8 7.159 -4.632 2.570 1.00 0.00 O ATOM 115 CB MET A 8 9.099 -6.543 0.568 1.00 0.00 C ATOM 116 CG MET A 8 8.714 -7.677 -0.389 1.00 0.00 C ATOM 117 SD MET A 8 10.138 -8.771 -0.628 1.00 0.00 S ATOM 118 CE MET A 8 9.803 -9.226 -2.348 1.00 0.00 C ATOM 0 H MET A 8 9.186 -4.768 -1.208 1.00 0.00 H new ATOM 0 HA MET A 8 7.065 -5.852 0.367 1.00 0.00 H new ATOM 0 HB2 MET A 8 10.085 -6.157 0.310 1.00 0.00 H new ATOM 0 HB3 MET A 8 9.162 -6.922 1.588 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.873 -8.240 0.016 1.00 0.00 H new ATOM 0 HG3 MET A 8 8.392 -7.267 -1.346 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.680 -9.714 -2.773 1.00 0.00 H new ATOM 0 HE2 MET A 8 8.954 -9.909 -2.385 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.573 -8.329 -2.923 1.00 0.00 H new ATOM 128 N HIS A 9 9.161 -3.816 2.017 1.00 0.00 N ATOM 129 CA HIS A 9 9.232 -2.969 3.260 1.00 0.00 C ATOM 130 C HIS A 9 8.219 -1.805 3.159 1.00 0.00 C ATOM 131 O HIS A 9 7.661 -1.386 4.160 1.00 0.00 O ATOM 132 CB HIS A 9 10.682 -2.479 3.526 1.00 0.00 C ATOM 133 CG HIS A 9 11.145 -1.348 2.637 1.00 0.00 C ATOM 134 ND1 HIS A 9 10.613 -0.067 2.703 1.00 0.00 N ATOM 135 CD2 HIS A 9 12.166 -1.277 1.732 1.00 0.00 C ATOM 136 CE1 HIS A 9 11.318 0.708 1.862 1.00 0.00 C ATOM 137 NE2 HIS A 9 12.275 0.021 1.244 1.00 0.00 N ATOM 0 H HIS A 9 9.968 -3.743 1.397 1.00 0.00 H new ATOM 0 HA HIS A 9 8.955 -3.575 4.123 1.00 0.00 H new ATOM 0 HB2 HIS A 9 10.757 -2.159 4.565 1.00 0.00 H new ATOM 0 HB3 HIS A 9 11.363 -3.321 3.402 1.00 0.00 H new ATOM 0 HD2 HIS A 9 12.795 -2.105 1.439 1.00 0.00 H new ATOM 0 HE1 HIS A 9 11.131 1.760 1.707 1.00 0.00 H new ATOM 0 HE2 HIS A 9 12.945 0.371 0.559 1.00 0.00 H new ATOM 145 N ASN A 10 7.954 -1.314 1.954 1.00 0.00 N ATOM 146 CA ASN A 10 6.947 -0.213 1.759 1.00 0.00 C ATOM 147 C ASN A 10 5.545 -0.825 1.510 1.00 0.00 C ATOM 148 O ASN A 10 4.839 -0.466 0.575 1.00 0.00 O ATOM 149 CB ASN A 10 7.328 0.625 0.551 1.00 0.00 C ATOM 150 CG ASN A 10 8.378 1.693 0.890 1.00 0.00 C ATOM 151 OD1 ASN A 10 8.469 2.161 2.008 1.00 0.00 O ATOM 152 ND2 ASN A 10 9.176 2.117 -0.051 1.00 0.00 N ATOM 0 H ASN A 10 8.400 -1.637 1.095 1.00 0.00 H new ATOM 0 HA ASN A 10 6.930 0.409 2.654 1.00 0.00 H new ATOM 0 HB2 ASN A 10 7.715 -0.026 -0.233 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.437 1.109 0.152 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.870 2.836 0.154 1.00 0.00 H new ATOM 0 HD22 ASN A 10 9.106 1.729 -0.992 1.00 0.00 H new ATOM 159 N LEU A 11 5.142 -1.733 2.357 1.00 0.00 N ATOM 160 CA LEU A 11 3.787 -2.384 2.240 1.00 0.00 C ATOM 161 C LEU A 11 2.719 -1.339 2.608 1.00 0.00 C ATOM 162 O LEU A 11 2.972 -0.503 3.434 1.00 0.00 O ATOM 163 CB LEU A 11 3.705 -3.580 3.205 1.00 0.00 C ATOM 164 CG LEU A 11 2.702 -4.618 2.674 1.00 0.00 C ATOM 165 CD1 LEU A 11 3.292 -6.023 2.824 1.00 0.00 C ATOM 166 CD2 LEU A 11 1.395 -4.528 3.472 1.00 0.00 C ATOM 0 H LEU A 11 5.700 -2.063 3.144 1.00 0.00 H new ATOM 0 HA LEU A 11 3.624 -2.743 1.224 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.689 -4.036 3.316 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.399 -3.239 4.194 1.00 0.00 H new ATOM 0 HG LEU A 11 2.500 -4.417 1.622 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.581 -6.758 2.448 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.219 -6.091 2.255 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.496 -6.221 3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.686 -5.265 3.094 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.597 -4.726 4.525 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.972 -3.529 3.366 1.00 0.00 H new ATOM 178 N GLY A 12 1.551 -1.370 1.975 1.00 0.00 N ATOM 179 CA GLY A 12 0.441 -0.355 2.232 1.00 0.00 C ATOM 180 C GLY A 12 0.330 0.120 3.706 1.00 0.00 C ATOM 181 O GLY A 12 0.099 1.293 3.945 1.00 0.00 O ATOM 0 H GLY A 12 1.313 -2.072 1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.606 0.514 1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.511 -0.793 1.932 1.00 0.00 H new ATOM 185 N LYS A 13 0.502 -0.762 4.681 1.00 0.00 N ATOM 186 CA LYS A 13 0.422 -0.345 6.137 1.00 0.00 C ATOM 187 C LYS A 13 1.578 0.624 6.506 1.00 0.00 C ATOM 188 O LYS A 13 1.404 1.505 7.332 1.00 0.00 O ATOM 189 CB LYS A 13 0.512 -1.591 7.033 1.00 0.00 C ATOM 190 CG LYS A 13 -0.868 -2.248 7.148 1.00 0.00 C ATOM 191 CD LYS A 13 -0.890 -3.184 8.360 1.00 0.00 C ATOM 192 CE LYS A 13 -2.332 -3.614 8.653 1.00 0.00 C ATOM 193 NZ LYS A 13 -2.418 -4.205 10.023 1.00 0.00 N ATOM 0 H LYS A 13 0.694 -1.753 4.532 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.528 0.167 6.292 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.228 -2.299 6.616 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.876 -1.314 8.022 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.639 -1.484 7.251 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.093 -2.807 6.240 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.271 -4.060 8.167 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.467 -2.680 9.229 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.000 -2.756 8.575 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.661 -4.342 7.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.398 -4.494 10.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.794 -5.035 10.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.122 -3.498 10.725 1.00 0.00 H new ATOM 207 N HIS A 14 2.743 0.459 5.900 1.00 0.00 N ATOM 208 CA HIS A 14 3.931 1.343 6.188 1.00 0.00 C ATOM 209 C HIS A 14 4.746 1.560 4.900 1.00 0.00 C ATOM 210 O HIS A 14 5.366 0.647 4.383 1.00 0.00 O ATOM 211 CB HIS A 14 4.842 0.721 7.272 1.00 0.00 C ATOM 212 CG HIS A 14 4.909 -0.800 7.180 1.00 0.00 C ATOM 213 ND1 HIS A 14 5.057 -1.596 8.304 1.00 0.00 N ATOM 214 CD2 HIS A 14 4.862 -1.674 6.113 1.00 0.00 C ATOM 215 CE1 HIS A 14 5.094 -2.878 7.894 1.00 0.00 C ATOM 216 NE2 HIS A 14 4.979 -2.980 6.568 1.00 0.00 N ATOM 0 H HIS A 14 2.921 -0.266 5.205 1.00 0.00 H new ATOM 0 HA HIS A 14 3.558 2.299 6.556 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.847 1.132 7.176 1.00 0.00 H new ATOM 0 HB3 HIS A 14 4.474 1.006 8.258 1.00 0.00 H new ATOM 0 HD2 HIS A 14 4.751 -1.385 5.078 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.204 -3.722 8.558 1.00 0.00 H new ATOM 0 HE2 HIS A 14 4.977 -3.834 6.010 1.00 0.00 H new ATOM 224 N LEU A 15 4.740 2.766 4.379 1.00 0.00 N ATOM 225 CA LEU A 15 5.505 3.057 3.109 1.00 0.00 C ATOM 226 C LEU A 15 6.152 4.457 3.204 1.00 0.00 C ATOM 227 O LEU A 15 7.287 4.566 3.631 1.00 0.00 O ATOM 228 CB LEU A 15 4.598 2.933 1.834 1.00 0.00 C ATOM 229 CG LEU A 15 3.283 2.201 2.120 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.264 3.148 2.757 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.717 1.630 0.815 1.00 0.00 C ATOM 0 H LEU A 15 4.241 3.564 4.773 1.00 0.00 H new ATOM 0 HA LEU A 15 6.290 2.308 3.003 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.380 3.929 1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.144 2.402 1.054 1.00 0.00 H new ATOM 0 HG LEU A 15 3.482 1.388 2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.337 2.608 2.952 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.663 3.534 3.695 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.065 3.978 2.079 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.782 1.110 1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.533 2.442 0.112 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.433 0.931 0.383 1.00 0.00 H new ATOM 243 N ASN A 16 5.441 5.519 2.827 1.00 0.00 N ATOM 244 CA ASN A 16 6.004 6.925 2.899 1.00 0.00 C ATOM 245 C ASN A 16 4.938 7.935 2.368 1.00 0.00 C ATOM 246 O ASN A 16 3.943 8.161 3.036 1.00 0.00 O ATOM 247 CB ASN A 16 7.357 7.035 2.120 1.00 0.00 C ATOM 248 CG ASN A 16 7.322 6.255 0.785 1.00 0.00 C ATOM 249 OD1 ASN A 16 6.653 6.648 -0.149 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.025 5.167 0.650 1.00 0.00 N ATOM 0 H ASN A 16 4.487 5.466 2.470 1.00 0.00 H new ATOM 0 HA ASN A 16 6.226 7.172 3.937 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.577 8.084 1.921 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.166 6.652 2.742 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.009 4.656 -0.233 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.591 4.826 1.427 1.00 0.00 H new ATOM 257 N SER A 17 5.121 8.525 1.188 1.00 0.00 N ATOM 258 CA SER A 17 4.121 9.490 0.620 1.00 0.00 C ATOM 259 C SER A 17 3.641 8.967 -0.747 1.00 0.00 C ATOM 260 O SER A 17 2.452 8.794 -0.953 1.00 0.00 O ATOM 261 CB SER A 17 4.760 10.882 0.462 1.00 0.00 C ATOM 262 OG SER A 17 6.008 10.772 -0.221 1.00 0.00 O ATOM 0 H SER A 17 5.936 8.368 0.595 1.00 0.00 H new ATOM 0 HA SER A 17 3.270 9.577 1.296 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.089 11.538 -0.093 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.911 11.335 1.442 1.00 0.00 H new ATOM 0 HG SER A 17 6.407 11.662 -0.319 1.00 0.00 H new ATOM 268 N MET A 18 4.560 8.695 -1.674 1.00 0.00 N ATOM 269 CA MET A 18 4.160 8.162 -3.023 1.00 0.00 C ATOM 270 C MET A 18 3.783 6.683 -2.893 1.00 0.00 C ATOM 271 O MET A 18 2.737 6.285 -3.359 1.00 0.00 O ATOM 272 CB MET A 18 5.289 8.332 -4.040 1.00 0.00 C ATOM 273 CG MET A 18 4.667 8.749 -5.372 1.00 0.00 C ATOM 274 SD MET A 18 5.966 8.945 -6.619 1.00 0.00 S ATOM 275 CE MET A 18 5.564 10.640 -7.112 1.00 0.00 C ATOM 0 H MET A 18 5.564 8.822 -1.545 1.00 0.00 H new ATOM 0 HA MET A 18 3.301 8.729 -3.381 1.00 0.00 H new ATOM 0 HB2 MET A 18 5.999 9.085 -3.699 1.00 0.00 H new ATOM 0 HB3 MET A 18 5.843 7.400 -4.153 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.947 7.999 -5.698 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.121 9.685 -5.252 1.00 0.00 H new ATOM 0 HE1 MET A 18 6.256 10.967 -7.888 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.545 10.675 -7.497 1.00 0.00 H new ATOM 0 HE3 MET A 18 5.649 11.300 -6.249 1.00 0.00 H new ATOM 285 N GLU A 19 4.586 5.878 -2.208 1.00 0.00 N ATOM 286 CA GLU A 19 4.195 4.438 -1.989 1.00 0.00 C ATOM 287 C GLU A 19 2.870 4.431 -1.178 1.00 0.00 C ATOM 288 O GLU A 19 2.035 3.560 -1.348 1.00 0.00 O ATOM 289 CB GLU A 19 5.298 3.691 -1.225 1.00 0.00 C ATOM 290 CG GLU A 19 6.480 3.404 -2.167 1.00 0.00 C ATOM 291 CD GLU A 19 6.324 2.020 -2.818 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.501 1.891 -3.711 1.00 0.00 O ATOM 293 OE2 GLU A 19 7.042 1.118 -2.422 1.00 0.00 O ATOM 0 H GLU A 19 5.479 6.154 -1.800 1.00 0.00 H new ATOM 0 HA GLU A 19 4.059 3.931 -2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.634 4.287 -0.377 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.906 2.757 -0.823 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.533 4.172 -2.939 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.416 3.447 -1.610 1.00 0.00 H new ATOM 300 N ARG A 20 2.656 5.464 -0.355 1.00 0.00 N ATOM 301 CA ARG A 20 1.387 5.620 0.432 1.00 0.00 C ATOM 302 C ARG A 20 0.370 6.504 -0.369 1.00 0.00 C ATOM 303 O ARG A 20 -0.399 7.275 0.192 1.00 0.00 O ATOM 304 CB ARG A 20 1.735 6.305 1.737 1.00 0.00 C ATOM 305 CG ARG A 20 0.688 5.989 2.815 1.00 0.00 C ATOM 306 CD ARG A 20 1.127 6.578 4.160 1.00 0.00 C ATOM 307 NE ARG A 20 1.175 8.074 4.073 1.00 0.00 N ATOM 308 CZ ARG A 20 0.069 8.774 4.030 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.497 9.168 5.144 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.466 9.079 2.870 1.00 0.00 N ATOM 0 H ARG A 20 3.332 6.213 -0.204 1.00 0.00 H new ATOM 0 HA ARG A 20 0.932 4.647 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.719 5.979 2.073 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.792 7.383 1.583 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.279 6.401 2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.561 4.910 2.905 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.433 6.273 4.944 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.108 6.190 4.434 1.00 0.00 H new ATOM 0 HE ARG A 20 2.076 8.550 4.047 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.076 8.929 6.042 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.358 9.713 5.113 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.020 8.771 2.006 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.327 9.624 2.833 1.00 0.00 H new ATOM 324 N VAL A 21 0.348 6.332 -1.668 1.00 0.00 N ATOM 325 CA VAL A 21 -0.620 7.055 -2.578 1.00 0.00 C ATOM 326 C VAL A 21 -1.368 6.011 -3.458 1.00 0.00 C ATOM 327 O VAL A 21 -2.555 6.136 -3.695 1.00 0.00 O ATOM 328 CB VAL A 21 0.130 8.120 -3.445 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.617 7.554 -4.793 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.819 9.287 -3.722 1.00 0.00 C ATOM 0 H VAL A 21 0.980 5.700 -2.159 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.356 7.594 -1.982 1.00 0.00 H new ATOM 0 HB VAL A 21 1.008 8.439 -2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.130 8.337 -5.352 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.304 6.727 -4.614 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.238 7.198 -5.368 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.307 10.036 -4.326 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.695 8.924 -4.260 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.132 9.733 -2.778 1.00 0.00 H new ATOM 340 N GLU A 22 -0.674 4.983 -3.919 1.00 0.00 N ATOM 341 CA GLU A 22 -1.295 3.902 -4.753 1.00 0.00 C ATOM 342 C GLU A 22 -1.939 2.864 -3.829 1.00 0.00 C ATOM 343 O GLU A 22 -3.020 2.377 -4.100 1.00 0.00 O ATOM 344 CB GLU A 22 -0.185 3.228 -5.558 1.00 0.00 C ATOM 345 CG GLU A 22 -0.552 3.181 -7.049 1.00 0.00 C ATOM 346 CD GLU A 22 -1.584 2.076 -7.306 1.00 0.00 C ATOM 347 OE1 GLU A 22 -2.767 2.351 -7.180 1.00 0.00 O ATOM 348 OE2 GLU A 22 -1.173 0.971 -7.616 1.00 0.00 O ATOM 0 H GLU A 22 0.322 4.851 -3.743 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.051 4.320 -5.417 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.750 3.772 -5.425 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.021 2.217 -5.186 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.954 4.144 -7.362 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.342 3.000 -7.646 1.00 0.00 H new ATOM 355 N TRP A 23 -1.269 2.550 -2.728 1.00 0.00 N ATOM 356 CA TRP A 23 -1.788 1.575 -1.705 1.00 0.00 C ATOM 357 C TRP A 23 -3.266 1.902 -1.350 1.00 0.00 C ATOM 358 O TRP A 23 -4.074 1.017 -1.160 1.00 0.00 O ATOM 359 CB TRP A 23 -0.883 1.730 -0.432 1.00 0.00 C ATOM 360 CG TRP A 23 -1.351 2.876 0.426 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.188 4.147 0.133 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.124 2.853 1.637 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.780 4.922 1.113 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.352 4.155 2.081 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.602 1.828 2.371 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.055 4.418 3.254 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -3.312 2.043 3.559 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.532 3.349 4.010 1.00 0.00 C ATOM 0 H TRP A 23 -0.358 2.945 -2.496 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.757 0.555 -2.089 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -0.902 0.806 0.147 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.151 1.896 -0.734 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.672 4.526 -0.737 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.787 5.942 1.111 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.433 0.816 2.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.228 5.435 3.573 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.688 1.204 4.125 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.065 3.526 4.933 1.00 0.00 H new ATOM 379 N LEU A 24 -3.557 3.190 -1.238 1.00 0.00 N ATOM 380 CA LEU A 24 -4.883 3.696 -0.848 1.00 0.00 C ATOM 381 C LEU A 24 -5.882 3.590 -1.991 1.00 0.00 C ATOM 382 O LEU A 24 -7.059 3.379 -1.751 1.00 0.00 O ATOM 383 CB LEU A 24 -4.722 5.111 -0.287 1.00 0.00 C ATOM 384 CG LEU A 24 -4.674 6.175 -1.401 1.00 0.00 C ATOM 385 CD1 LEU A 24 -6.097 6.591 -1.817 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.914 7.401 -0.896 1.00 0.00 C ATOM 0 H LEU A 24 -2.877 3.929 -1.416 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.308 3.075 -0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.550 5.330 0.387 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.808 5.164 0.304 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.167 5.752 -2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.041 7.343 -2.604 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.638 5.719 -2.185 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.621 7.006 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.878 8.156 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.422 7.810 -0.023 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.899 7.113 -0.623 1.00 0.00 H new ATOM 398 N ARG A 25 -5.421 3.668 -3.229 1.00 0.00 N ATOM 399 CA ARG A 25 -6.344 3.496 -4.387 1.00 0.00 C ATOM 400 C ARG A 25 -6.904 2.037 -4.398 1.00 0.00 C ATOM 401 O ARG A 25 -7.856 1.761 -5.108 1.00 0.00 O ATOM 402 CB ARG A 25 -5.595 3.770 -5.699 1.00 0.00 C ATOM 403 CG ARG A 25 -5.515 5.282 -5.943 1.00 0.00 C ATOM 404 CD ARG A 25 -4.909 5.555 -7.325 1.00 0.00 C ATOM 405 NE ARG A 25 -3.438 5.297 -7.286 1.00 0.00 N ATOM 406 CZ ARG A 25 -2.585 6.284 -7.398 1.00 0.00 C ATOM 407 NH1 ARG A 25 -2.508 7.193 -6.456 1.00 0.00 N ATOM 408 NH2 ARG A 25 -1.804 6.352 -8.448 1.00 0.00 N ATOM 0 H ARG A 25 -4.447 3.843 -3.475 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.170 4.202 -4.294 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.592 3.346 -5.652 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.107 3.285 -6.530 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.510 5.723 -5.879 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.907 5.752 -5.170 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.381 4.917 -8.073 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.100 6.587 -7.620 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.095 4.343 -7.171 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.112 7.131 -5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.844 7.962 -6.543 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.862 5.638 -9.174 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.138 7.119 -8.539 1.00 0.00 H new ATOM 422 N LYS A 26 -6.345 1.114 -3.590 1.00 0.00 N ATOM 423 CA LYS A 26 -6.871 -0.289 -3.538 1.00 0.00 C ATOM 424 C LYS A 26 -7.659 -0.449 -2.234 1.00 0.00 C ATOM 425 O LYS A 26 -8.816 -0.816 -2.265 1.00 0.00 O ATOM 426 CB LYS A 26 -5.707 -1.290 -3.582 1.00 0.00 C ATOM 427 CG LYS A 26 -5.405 -1.664 -5.040 1.00 0.00 C ATOM 428 CD LYS A 26 -3.894 -1.845 -5.231 1.00 0.00 C ATOM 429 CE LYS A 26 -3.244 -0.490 -5.546 1.00 0.00 C ATOM 430 NZ LYS A 26 -1.890 -0.421 -4.919 1.00 0.00 N ATOM 0 H LYS A 26 -5.551 1.294 -2.976 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.517 -0.484 -4.394 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.822 -0.855 -3.117 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.961 -2.184 -3.012 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.926 -2.584 -5.304 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.774 -0.886 -5.708 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.452 -2.270 -4.329 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.702 -2.548 -6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.163 -0.357 -6.625 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.870 0.320 -5.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.482 0.522 -5.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.971 -0.596 -3.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.273 -1.141 -5.346 1.00 0.00 H new ATOM 444 N LYS A 27 -7.038 -0.142 -1.094 1.00 0.00 N ATOM 445 CA LYS A 27 -7.744 -0.235 0.247 1.00 0.00 C ATOM 446 C LYS A 27 -9.062 0.570 0.210 1.00 0.00 C ATOM 447 O LYS A 27 -10.090 0.088 0.659 1.00 0.00 O ATOM 448 CB LYS A 27 -6.865 0.291 1.419 1.00 0.00 C ATOM 449 CG LYS A 27 -5.919 1.420 0.997 1.00 0.00 C ATOM 450 CD LYS A 27 -5.827 2.539 2.048 1.00 0.00 C ATOM 451 CE LYS A 27 -6.998 3.529 1.938 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.177 3.049 2.723 1.00 0.00 N ATOM 0 H LYS A 27 -6.068 0.170 -1.039 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.947 -1.291 0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.513 0.647 2.220 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.279 -0.534 1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.925 1.009 0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.261 1.842 0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.816 2.100 3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.886 3.075 1.925 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.687 4.508 2.303 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.278 3.653 0.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.732 3.865 3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.772 2.445 2.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.848 2.502 3.544 1.00 0.00 H new ATOM 466 N LEU A 28 -9.038 1.780 -0.341 1.00 0.00 N ATOM 467 CA LEU A 28 -10.287 2.615 -0.440 1.00 0.00 C ATOM 468 C LEU A 28 -11.269 1.942 -1.423 1.00 0.00 C ATOM 469 O LEU A 28 -12.455 1.890 -1.160 1.00 0.00 O ATOM 470 CB LEU A 28 -9.935 4.029 -0.936 1.00 0.00 C ATOM 471 CG LEU A 28 -11.083 5.004 -0.617 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.505 6.358 -0.195 1.00 0.00 C ATOM 473 CD2 LEU A 28 -11.961 5.194 -1.861 1.00 0.00 C ATOM 0 H LEU A 28 -8.201 2.219 -0.725 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.752 2.694 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.015 4.371 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.751 4.011 -2.010 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.685 4.595 0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.319 7.047 0.030 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.884 6.228 0.691 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.900 6.764 -1.006 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.772 5.885 -1.632 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -11.358 5.600 -2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.377 4.233 -2.163 1.00 0.00 H new ATOM 485 N GLN A 29 -10.767 1.409 -2.535 1.00 0.00 N ATOM 486 CA GLN A 29 -11.647 0.707 -3.537 1.00 0.00 C ATOM 487 C GLN A 29 -12.330 -0.518 -2.884 1.00 0.00 C ATOM 488 O GLN A 29 -13.464 -0.812 -3.193 1.00 0.00 O ATOM 489 CB GLN A 29 -10.799 0.244 -4.735 1.00 0.00 C ATOM 490 CG GLN A 29 -11.707 -0.310 -5.848 1.00 0.00 C ATOM 491 CD GLN A 29 -11.527 -1.829 -5.968 1.00 0.00 C ATOM 492 OE1 GLN A 29 -12.064 -2.582 -5.181 1.00 0.00 O ATOM 493 NE2 GLN A 29 -10.789 -2.318 -6.928 1.00 0.00 N ATOM 0 H GLN A 29 -9.778 1.435 -2.785 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.415 1.401 -3.879 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.211 1.078 -5.117 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.094 -0.523 -4.416 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.749 -0.076 -5.629 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.466 0.169 -6.797 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.335 -1.691 -7.592 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.666 -3.327 -7.014 1.00 0.00 H new ATOM 502 N ASP A 30 -11.648 -1.222 -1.986 1.00 0.00 N ATOM 503 CA ASP A 30 -12.262 -2.424 -1.306 1.00 0.00 C ATOM 504 C ASP A 30 -13.466 -1.979 -0.449 1.00 0.00 C ATOM 505 O ASP A 30 -14.518 -2.598 -0.490 1.00 0.00 O ATOM 506 CB ASP A 30 -11.221 -3.122 -0.399 1.00 0.00 C ATOM 507 CG ASP A 30 -9.972 -3.546 -1.198 1.00 0.00 C ATOM 508 OD1 ASP A 30 -10.121 -4.148 -2.253 1.00 0.00 O ATOM 509 OD2 ASP A 30 -8.880 -3.269 -0.730 1.00 0.00 O ATOM 0 H ASP A 30 -10.692 -1.012 -1.698 1.00 0.00 H new ATOM 0 HA ASP A 30 -12.593 -3.125 -2.072 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.928 -2.448 0.406 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -11.672 -3.998 0.067 1.00 0.00 H new ATOM 514 N VAL A 31 -13.317 -0.902 0.309 1.00 0.00 N ATOM 515 CA VAL A 31 -14.445 -0.381 1.169 1.00 0.00 C ATOM 516 C VAL A 31 -15.527 0.254 0.270 1.00 0.00 C ATOM 517 O VAL A 31 -16.706 0.000 0.444 1.00 0.00 O ATOM 518 CB VAL A 31 -13.903 0.672 2.159 1.00 0.00 C ATOM 519 CG1 VAL A 31 -15.046 1.217 3.026 1.00 0.00 C ATOM 520 CG2 VAL A 31 -12.846 0.028 3.064 1.00 0.00 C ATOM 0 H VAL A 31 -12.455 -0.360 0.367 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.882 -1.206 1.731 1.00 0.00 H new ATOM 0 HB VAL A 31 -13.457 1.491 1.595 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -14.653 1.959 3.721 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -15.798 1.680 2.387 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -15.499 0.399 3.586 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.463 0.772 3.763 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.295 -0.795 3.620 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -12.027 -0.351 2.453 1.00 0.00 H new ATOM 530 N HIS A 32 -15.119 1.060 -0.697 1.00 0.00 N ATOM 531 CA HIS A 32 -16.091 1.715 -1.642 1.00 0.00 C ATOM 532 C HIS A 32 -16.602 0.712 -2.718 1.00 0.00 C ATOM 533 O HIS A 32 -17.396 1.091 -3.565 1.00 0.00 O ATOM 534 CB HIS A 32 -15.376 2.891 -2.337 1.00 0.00 C ATOM 535 CG HIS A 32 -16.372 3.955 -2.719 1.00 0.00 C ATOM 536 ND1 HIS A 32 -16.851 4.882 -1.807 1.00 0.00 N ATOM 537 CD2 HIS A 32 -16.986 4.251 -3.910 1.00 0.00 C ATOM 538 CE1 HIS A 32 -17.711 5.685 -2.459 1.00 0.00 C ATOM 539 NE2 HIS A 32 -17.831 5.343 -3.744 1.00 0.00 N ATOM 0 H HIS A 32 -14.141 1.292 -0.870 1.00 0.00 H new ATOM 0 HA HIS A 32 -16.953 2.064 -1.074 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -14.622 3.311 -1.672 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -14.855 2.535 -3.226 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -16.836 3.717 -4.836 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -18.240 6.506 -1.999 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -18.416 5.787 -4.452 1.00 0.00 H new ATOM 547 N ASN A 33 -16.140 -0.550 -2.703 1.00 0.00 N ATOM 548 CA ASN A 33 -16.552 -1.596 -3.720 1.00 0.00 C ATOM 549 C ASN A 33 -15.818 -1.346 -5.056 1.00 0.00 C ATOM 550 O ASN A 33 -15.103 -2.211 -5.535 1.00 0.00 O ATOM 551 CB ASN A 33 -18.082 -1.608 -3.941 1.00 0.00 C ATOM 552 CG ASN A 33 -18.570 -3.050 -4.154 1.00 0.00 C ATOM 553 OD1 ASN A 33 -19.346 -3.556 -3.371 1.00 0.00 O ATOM 554 ND2 ASN A 33 -18.148 -3.738 -5.184 1.00 0.00 N ATOM 0 H ASN A 33 -15.479 -0.894 -2.006 1.00 0.00 H new ATOM 0 HA ASN A 33 -16.271 -2.574 -3.330 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -18.586 -1.168 -3.080 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -18.338 -0.997 -4.807 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -18.472 -4.695 -5.325 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -17.495 -3.317 -5.846 1.00 0.00 H new ATOM 561 N PHE A 34 -15.987 -0.175 -5.649 1.00 0.00 N ATOM 562 CA PHE A 34 -15.304 0.159 -6.946 1.00 0.00 C ATOM 563 C PHE A 34 -14.561 1.511 -6.828 1.00 0.00 C ATOM 564 O PHE A 34 -13.564 1.668 -7.512 1.00 0.00 O ATOM 565 CB PHE A 34 -16.351 0.241 -8.070 1.00 0.00 C ATOM 566 CG PHE A 34 -16.939 -1.131 -8.333 1.00 0.00 C ATOM 567 CD1 PHE A 34 -16.163 -2.120 -8.952 1.00 0.00 C ATOM 568 CD2 PHE A 34 -18.258 -1.413 -7.957 1.00 0.00 C ATOM 569 CE1 PHE A 34 -16.704 -3.387 -9.192 1.00 0.00 C ATOM 570 CE2 PHE A 34 -18.800 -2.681 -8.198 1.00 0.00 C ATOM 571 CZ PHE A 34 -18.023 -3.668 -8.816 1.00 0.00 C ATOM 572 OXT PHE A 34 -14.997 2.365 -6.062 1.00 0.00 O ATOM 0 H PHE A 34 -16.578 0.570 -5.280 1.00 0.00 H new ATOM 0 HA PHE A 34 -14.579 -0.622 -7.177 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -17.142 0.937 -7.791 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.891 0.629 -8.979 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -15.146 -1.904 -9.244 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -18.858 -0.652 -7.481 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -16.104 -4.149 -9.668 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -19.817 -2.898 -7.907 1.00 0.00 H new ATOM 0 HZ PHE A 34 -18.441 -4.646 -9.003 1.00 0.00 H new TER 582 PHE A 34