USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 29 GLN : amide:sc= 0.898 K(o=-2.8,f=-8.8!) USER MOD Set 1.2: A 32 HIS : no HE2:sc= -3.81! K(o=-2.8!,f=-4.4) USER MOD Set 1.3: A 33 ASN : amide:sc= 0.0761 K(o=-2.8,f=-11!) USER MOD Set 2.1: A 8 MET CE :methyl 146:sc= -0.346 (180deg=-2.38!) USER MOD Set 2.2: A 17 SER OG : rot 180:sc= -0.198 USER MOD Set 3.1: A 1 SER OG : rot -149:sc= 0.533 USER MOD Set 3.2: A 6 GLN : amide:sc= 0.602 K(o=1.1,f=-2.1!) USER MOD Single : A 1 SER N :NH3+ -111:sc= 0.0262 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.182 X(o=-0.18,f=0) USER MOD Single : A 18 MET CE :methyl 175:sc= -0.0113 (180deg=-0.0806) USER MOD Single : A 26 LYS NZ :NH3+ -161:sc= 0.119 (180deg=-0.221) USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= 0.505 (180deg=0.406) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.656 -3.905 9.993 1.00 0.00 N ATOM 2 CA SER A 1 18.987 -3.890 8.650 1.00 0.00 C ATOM 3 C SER A 1 18.650 -2.444 8.238 1.00 0.00 C ATOM 4 O SER A 1 18.354 -1.607 9.077 1.00 0.00 O ATOM 5 CB SER A 1 17.690 -4.714 8.699 1.00 0.00 C ATOM 6 OG SER A 1 17.237 -4.956 7.370 1.00 0.00 O ATOM 0 H1 SER A 1 20.652 -4.184 9.882 1.00 0.00 H new ATOM 0 H2 SER A 1 19.607 -2.956 10.416 1.00 0.00 H new ATOM 0 H3 SER A 1 19.173 -4.586 10.614 1.00 0.00 H new ATOM 0 HA SER A 1 19.670 -4.325 7.920 1.00 0.00 H new ATOM 0 HB2 SER A 1 17.865 -5.659 9.214 1.00 0.00 H new ATOM 0 HB3 SER A 1 16.927 -4.179 9.264 1.00 0.00 H new ATOM 0 HG SER A 1 16.259 -5.014 7.363 1.00 0.00 H new ATOM 14 N VAL A 2 18.682 -2.163 6.948 1.00 0.00 N ATOM 15 CA VAL A 2 18.355 -0.783 6.437 1.00 0.00 C ATOM 16 C VAL A 2 17.269 -0.888 5.349 1.00 0.00 C ATOM 17 O VAL A 2 17.254 -1.834 4.573 1.00 0.00 O ATOM 18 CB VAL A 2 19.619 -0.093 5.869 1.00 0.00 C ATOM 19 CG1 VAL A 2 20.595 0.216 7.013 1.00 0.00 C ATOM 20 CG2 VAL A 2 20.321 -0.989 4.830 1.00 0.00 C ATOM 0 H VAL A 2 18.923 -2.838 6.222 1.00 0.00 H new ATOM 0 HA VAL A 2 17.985 -0.177 7.264 1.00 0.00 H new ATOM 0 HB VAL A 2 19.312 0.831 5.379 1.00 0.00 H new ATOM 0 HG11 VAL A 2 21.484 0.702 6.611 1.00 0.00 H new ATOM 0 HG12 VAL A 2 20.114 0.878 7.733 1.00 0.00 H new ATOM 0 HG13 VAL A 2 20.881 -0.712 7.508 1.00 0.00 H new ATOM 0 HG21 VAL A 2 21.205 -0.479 4.448 1.00 0.00 H new ATOM 0 HG22 VAL A 2 20.617 -1.927 5.299 1.00 0.00 H new ATOM 0 HG23 VAL A 2 19.637 -1.196 4.007 1.00 0.00 H new ATOM 30 N SER A 3 16.356 0.081 5.305 1.00 0.00 N ATOM 31 CA SER A 3 15.229 0.090 4.293 1.00 0.00 C ATOM 32 C SER A 3 14.209 -1.030 4.593 1.00 0.00 C ATOM 33 O SER A 3 14.467 -1.935 5.375 1.00 0.00 O ATOM 34 CB SER A 3 15.780 -0.078 2.864 1.00 0.00 C ATOM 35 OG SER A 3 14.845 0.450 1.929 1.00 0.00 O ATOM 0 H SER A 3 16.349 0.878 5.942 1.00 0.00 H new ATOM 0 HA SER A 3 14.723 1.053 4.368 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.736 0.437 2.769 1.00 0.00 H new ATOM 0 HB3 SER A 3 15.963 -1.132 2.655 1.00 0.00 H new ATOM 0 HG SER A 3 15.196 0.345 1.020 1.00 0.00 H new ATOM 41 N GLU A 4 13.050 -0.968 3.964 1.00 0.00 N ATOM 42 CA GLU A 4 11.990 -2.008 4.184 1.00 0.00 C ATOM 43 C GLU A 4 11.833 -2.881 2.914 1.00 0.00 C ATOM 44 O GLU A 4 10.754 -3.367 2.626 1.00 0.00 O ATOM 45 CB GLU A 4 10.662 -1.301 4.527 1.00 0.00 C ATOM 46 CG GLU A 4 10.571 -1.053 6.045 1.00 0.00 C ATOM 47 CD GLU A 4 11.556 0.049 6.472 1.00 0.00 C ATOM 48 OE1 GLU A 4 11.359 1.189 6.077 1.00 0.00 O ATOM 49 OE2 GLU A 4 12.491 -0.266 7.190 1.00 0.00 O ATOM 0 H GLU A 4 12.795 -0.234 3.303 1.00 0.00 H new ATOM 0 HA GLU A 4 12.274 -2.660 5.010 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.596 -0.354 3.991 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.821 -1.912 4.199 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.555 -0.763 6.312 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.792 -1.975 6.584 1.00 0.00 H new ATOM 56 N ILE A 5 12.916 -3.104 2.167 1.00 0.00 N ATOM 57 CA ILE A 5 12.851 -3.965 0.927 1.00 0.00 C ATOM 58 C ILE A 5 12.405 -5.403 1.300 1.00 0.00 C ATOM 59 O ILE A 5 11.717 -6.050 0.530 1.00 0.00 O ATOM 60 CB ILE A 5 14.236 -3.973 0.215 1.00 0.00 C ATOM 61 CG1 ILE A 5 14.135 -4.696 -1.141 1.00 0.00 C ATOM 62 CG2 ILE A 5 15.303 -4.670 1.079 1.00 0.00 C ATOM 63 CD1 ILE A 5 13.511 -3.765 -2.186 1.00 0.00 C ATOM 0 H ILE A 5 13.840 -2.722 2.370 1.00 0.00 H new ATOM 0 HA ILE A 5 12.115 -3.551 0.238 1.00 0.00 H new ATOM 0 HB ILE A 5 14.532 -2.936 0.059 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.125 -5.012 -1.469 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.531 -5.597 -1.038 1.00 0.00 H new ATOM 0 HG21 ILE A 5 16.259 -4.660 0.555 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.404 -4.143 2.028 1.00 0.00 H new ATOM 0 HG23 ILE A 5 15.003 -5.701 1.266 1.00 0.00 H new ATOM 0 HD11 ILE A 5 13.443 -4.284 -3.142 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.513 -3.471 -1.861 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.132 -2.877 -2.299 1.00 0.00 H new ATOM 75 N GLN A 6 12.768 -5.882 2.485 1.00 0.00 N ATOM 76 CA GLN A 6 12.348 -7.261 2.933 1.00 0.00 C ATOM 77 C GLN A 6 10.826 -7.269 3.173 1.00 0.00 C ATOM 78 O GLN A 6 10.131 -8.161 2.715 1.00 0.00 O ATOM 79 CB GLN A 6 13.083 -7.642 4.230 1.00 0.00 C ATOM 80 CG GLN A 6 14.578 -7.862 3.940 1.00 0.00 C ATOM 81 CD GLN A 6 15.411 -6.776 4.635 1.00 0.00 C ATOM 82 OE1 GLN A 6 15.354 -5.619 4.268 1.00 0.00 O ATOM 83 NE2 GLN A 6 16.193 -7.103 5.628 1.00 0.00 N ATOM 0 H GLN A 6 13.339 -5.372 3.159 1.00 0.00 H new ATOM 0 HA GLN A 6 12.603 -7.987 2.161 1.00 0.00 H new ATOM 0 HB2 GLN A 6 12.960 -6.854 4.973 1.00 0.00 H new ATOM 0 HB3 GLN A 6 12.648 -8.548 4.652 1.00 0.00 H new ATOM 0 HG2 GLN A 6 14.884 -8.848 4.291 1.00 0.00 H new ATOM 0 HG3 GLN A 6 14.756 -7.837 2.865 1.00 0.00 H new ATOM 0 HE21 GLN A 6 16.244 -8.073 5.939 1.00 0.00 H new ATOM 0 HE22 GLN A 6 16.753 -6.388 6.093 1.00 0.00 H new ATOM 92 N LEU A 7 10.310 -6.257 3.863 1.00 0.00 N ATOM 93 CA LEU A 7 8.828 -6.152 4.119 1.00 0.00 C ATOM 94 C LEU A 7 8.089 -5.891 2.787 1.00 0.00 C ATOM 95 O LEU A 7 7.006 -6.399 2.577 1.00 0.00 O ATOM 96 CB LEU A 7 8.549 -4.988 5.099 1.00 0.00 C ATOM 97 CG LEU A 7 8.375 -5.498 6.547 1.00 0.00 C ATOM 98 CD1 LEU A 7 7.131 -6.393 6.650 1.00 0.00 C ATOM 99 CD2 LEU A 7 9.617 -6.287 6.996 1.00 0.00 C ATOM 0 H LEU A 7 10.862 -5.497 4.260 1.00 0.00 H new ATOM 0 HA LEU A 7 8.472 -7.085 4.555 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.371 -4.273 5.060 1.00 0.00 H new ATOM 0 HB3 LEU A 7 7.649 -4.457 4.788 1.00 0.00 H new ATOM 0 HG LEU A 7 8.251 -4.634 7.200 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.020 -6.745 7.675 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.247 -5.822 6.365 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.241 -7.248 5.983 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.475 -6.638 8.018 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.763 -7.142 6.336 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.494 -5.641 6.952 1.00 0.00 H new ATOM 111 N MET A 8 8.686 -5.111 1.894 1.00 0.00 N ATOM 112 CA MET A 8 8.058 -4.805 0.559 1.00 0.00 C ATOM 113 C MET A 8 8.081 -6.051 -0.349 1.00 0.00 C ATOM 114 O MET A 8 7.185 -6.237 -1.151 1.00 0.00 O ATOM 115 CB MET A 8 8.834 -3.667 -0.120 1.00 0.00 C ATOM 116 CG MET A 8 8.567 -2.354 0.623 1.00 0.00 C ATOM 117 SD MET A 8 9.754 -1.100 0.081 1.00 0.00 S ATOM 118 CE MET A 8 9.473 0.077 1.428 1.00 0.00 C ATOM 0 H MET A 8 9.594 -4.670 2.042 1.00 0.00 H new ATOM 0 HA MET A 8 7.022 -4.506 0.719 1.00 0.00 H new ATOM 0 HB2 MET A 8 9.901 -3.888 -0.118 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.529 -3.576 -1.163 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.550 -2.015 0.429 1.00 0.00 H new ATOM 0 HG3 MET A 8 8.652 -2.509 1.699 1.00 0.00 H new ATOM 0 HE1 MET A 8 10.408 0.583 1.670 1.00 0.00 H new ATOM 0 HE2 MET A 8 8.732 0.814 1.119 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.110 -0.456 2.307 1.00 0.00 H new ATOM 128 N HIS A 9 9.091 -6.905 -0.221 1.00 0.00 N ATOM 129 CA HIS A 9 9.162 -8.148 -1.062 1.00 0.00 C ATOM 130 C HIS A 9 8.207 -9.209 -0.477 1.00 0.00 C ATOM 131 O HIS A 9 7.457 -9.829 -1.210 1.00 0.00 O ATOM 132 CB HIS A 9 10.600 -8.689 -1.084 1.00 0.00 C ATOM 133 CG HIS A 9 10.768 -9.626 -2.251 1.00 0.00 C ATOM 134 ND1 HIS A 9 10.351 -10.948 -2.205 1.00 0.00 N ATOM 135 CD2 HIS A 9 11.290 -9.442 -3.506 1.00 0.00 C ATOM 136 CE1 HIS A 9 10.627 -11.502 -3.400 1.00 0.00 C ATOM 137 NE2 HIS A 9 11.200 -10.626 -4.230 1.00 0.00 N ATOM 0 H HIS A 9 9.865 -6.787 0.433 1.00 0.00 H new ATOM 0 HA HIS A 9 8.864 -7.913 -2.084 1.00 0.00 H new ATOM 0 HB2 HIS A 9 11.309 -7.864 -1.161 1.00 0.00 H new ATOM 0 HB3 HIS A 9 10.818 -9.210 -0.152 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.708 -8.517 -3.876 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.412 -12.529 -3.657 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.506 -10.790 -5.189 1.00 0.00 H new ATOM 145 N ASN A 10 8.222 -9.401 0.840 1.00 0.00 N ATOM 146 CA ASN A 10 7.302 -10.399 1.491 1.00 0.00 C ATOM 147 C ASN A 10 5.849 -9.903 1.334 1.00 0.00 C ATOM 148 O ASN A 10 5.017 -10.591 0.765 1.00 0.00 O ATOM 149 CB ASN A 10 7.662 -10.534 2.984 1.00 0.00 C ATOM 150 CG ASN A 10 6.824 -11.642 3.637 1.00 0.00 C ATOM 151 OD1 ASN A 10 5.765 -11.380 4.174 1.00 0.00 O ATOM 152 ND2 ASN A 10 7.252 -12.875 3.617 1.00 0.00 N ATOM 0 H ASN A 10 8.836 -8.904 1.485 1.00 0.00 H new ATOM 0 HA ASN A 10 7.407 -11.375 1.018 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.723 -10.761 3.090 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.486 -9.587 3.494 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.699 -13.614 4.051 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.140 -13.099 3.168 1.00 0.00 H new ATOM 159 N LEU A 11 5.565 -8.700 1.805 1.00 0.00 N ATOM 160 CA LEU A 11 4.197 -8.110 1.667 1.00 0.00 C ATOM 161 C LEU A 11 4.223 -7.142 0.473 1.00 0.00 C ATOM 162 O LEU A 11 4.921 -6.140 0.500 1.00 0.00 O ATOM 163 CB LEU A 11 3.820 -7.356 2.966 1.00 0.00 C ATOM 164 CG LEU A 11 2.293 -7.364 3.210 1.00 0.00 C ATOM 165 CD1 LEU A 11 1.555 -6.644 2.073 1.00 0.00 C ATOM 166 CD2 LEU A 11 1.779 -8.809 3.322 1.00 0.00 C ATOM 0 H LEU A 11 6.237 -8.101 2.284 1.00 0.00 H new ATOM 0 HA LEU A 11 3.454 -8.890 1.500 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.326 -7.817 3.814 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.173 -6.327 2.905 1.00 0.00 H new ATOM 0 HG LEU A 11 2.098 -6.837 4.144 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.482 -6.662 2.266 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.896 -5.610 2.015 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.762 -7.147 1.129 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.703 -8.800 3.494 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.995 -9.345 2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.275 -9.308 4.154 1.00 0.00 H new ATOM 178 N GLY A 12 3.485 -7.455 -0.575 1.00 0.00 N ATOM 179 CA GLY A 12 3.461 -6.583 -1.797 1.00 0.00 C ATOM 180 C GLY A 12 4.155 -7.308 -2.959 1.00 0.00 C ATOM 181 O GLY A 12 3.565 -7.484 -4.011 1.00 0.00 O ATOM 0 H GLY A 12 2.895 -8.285 -0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.432 -6.345 -2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.964 -5.638 -1.592 1.00 0.00 H new ATOM 185 N LYS A 13 5.407 -7.729 -2.758 1.00 0.00 N ATOM 186 CA LYS A 13 6.213 -8.460 -3.809 1.00 0.00 C ATOM 187 C LYS A 13 6.613 -7.498 -4.952 1.00 0.00 C ATOM 188 O LYS A 13 7.770 -7.132 -5.058 1.00 0.00 O ATOM 189 CB LYS A 13 5.433 -9.679 -4.347 1.00 0.00 C ATOM 190 CG LYS A 13 6.393 -10.639 -5.067 1.00 0.00 C ATOM 191 CD LYS A 13 5.622 -11.487 -6.089 1.00 0.00 C ATOM 192 CE LYS A 13 5.296 -10.644 -7.333 1.00 0.00 C ATOM 193 NZ LYS A 13 3.815 -10.524 -7.491 1.00 0.00 N ATOM 0 H LYS A 13 5.909 -7.588 -1.881 1.00 0.00 H new ATOM 0 HA LYS A 13 7.128 -8.831 -3.348 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.937 -10.196 -3.525 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.653 -9.349 -5.033 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.177 -10.073 -5.570 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.884 -11.287 -4.341 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.215 -12.356 -6.374 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.701 -11.862 -5.642 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.742 -9.654 -7.239 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.729 -11.106 -8.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.601 -9.953 -8.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 3.400 -11.471 -7.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.412 -10.064 -6.650 1.00 0.00 H new ATOM 207 N HIS A 14 5.675 -7.084 -5.794 1.00 0.00 N ATOM 208 CA HIS A 14 6.002 -6.141 -6.917 1.00 0.00 C ATOM 209 C HIS A 14 5.269 -4.795 -6.680 1.00 0.00 C ATOM 210 O HIS A 14 4.568 -4.287 -7.547 1.00 0.00 O ATOM 211 CB HIS A 14 5.571 -6.784 -8.253 1.00 0.00 C ATOM 212 CG HIS A 14 6.538 -6.398 -9.342 1.00 0.00 C ATOM 213 ND1 HIS A 14 6.498 -5.161 -9.969 1.00 0.00 N ATOM 214 CD2 HIS A 14 7.576 -7.079 -9.926 1.00 0.00 C ATOM 215 CE1 HIS A 14 7.484 -5.140 -10.883 1.00 0.00 C ATOM 216 NE2 HIS A 14 8.171 -6.284 -10.898 1.00 0.00 N ATOM 0 H HIS A 14 4.696 -7.364 -5.745 1.00 0.00 H new ATOM 0 HA HIS A 14 7.074 -5.946 -6.956 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.538 -7.869 -8.151 1.00 0.00 H new ATOM 0 HB3 HIS A 14 4.565 -6.458 -8.516 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.884 -8.082 -9.669 1.00 0.00 H new ATOM 0 HE1 HIS A 14 7.695 -4.299 -11.527 1.00 0.00 H new ATOM 0 HE2 HIS A 14 8.963 -6.523 -11.495 1.00 0.00 H new ATOM 224 N LEU A 15 5.435 -4.220 -5.499 1.00 0.00 N ATOM 225 CA LEU A 15 4.769 -2.914 -5.164 1.00 0.00 C ATOM 226 C LEU A 15 5.797 -1.957 -4.536 1.00 0.00 C ATOM 227 O LEU A 15 6.057 -0.900 -5.083 1.00 0.00 O ATOM 228 CB LEU A 15 3.621 -3.162 -4.175 1.00 0.00 C ATOM 229 CG LEU A 15 2.316 -3.463 -4.928 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.530 -4.546 -4.182 1.00 0.00 C ATOM 231 CD2 LEU A 15 1.463 -2.191 -5.015 1.00 0.00 C ATOM 0 H LEU A 15 6.009 -4.607 -4.750 1.00 0.00 H new ATOM 0 HA LEU A 15 4.370 -2.466 -6.074 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.871 -3.997 -3.521 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.487 -2.288 -3.538 1.00 0.00 H new ATOM 0 HG LEU A 15 2.556 -3.810 -5.933 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.605 -4.758 -4.718 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.130 -5.454 -4.121 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.295 -4.198 -3.176 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.538 -2.409 -5.550 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.227 -1.842 -4.010 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.016 -1.417 -5.547 1.00 0.00 H new ATOM 243 N ASN A 16 6.375 -2.332 -3.391 1.00 0.00 N ATOM 244 CA ASN A 16 7.401 -1.483 -2.673 1.00 0.00 C ATOM 245 C ASN A 16 6.775 -0.136 -2.254 1.00 0.00 C ATOM 246 O ASN A 16 6.737 0.808 -3.028 1.00 0.00 O ATOM 247 CB ASN A 16 8.644 -1.261 -3.563 1.00 0.00 C ATOM 248 CG ASN A 16 9.302 -2.612 -3.881 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.962 -3.245 -4.859 1.00 0.00 O ATOM 250 ND2 ASN A 16 10.230 -3.089 -3.093 1.00 0.00 N ATOM 0 H ASN A 16 6.167 -3.213 -2.921 1.00 0.00 H new ATOM 0 HA ASN A 16 7.723 -2.008 -1.774 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.357 -0.759 -4.487 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.355 -0.610 -3.055 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.664 -3.988 -3.302 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.520 -2.562 -2.269 1.00 0.00 H new ATOM 257 N SER A 17 6.253 -0.075 -1.030 1.00 0.00 N ATOM 258 CA SER A 17 5.566 1.158 -0.464 1.00 0.00 C ATOM 259 C SER A 17 4.112 1.230 -0.970 1.00 0.00 C ATOM 260 O SER A 17 3.202 1.422 -0.181 1.00 0.00 O ATOM 261 CB SER A 17 6.310 2.466 -0.804 1.00 0.00 C ATOM 262 OG SER A 17 7.680 2.347 -0.429 1.00 0.00 O ATOM 0 H SER A 17 6.277 -0.860 -0.379 1.00 0.00 H new ATOM 0 HA SER A 17 5.577 1.059 0.621 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.231 2.674 -1.871 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.851 3.304 -0.281 1.00 0.00 H new ATOM 0 HG SER A 17 8.152 3.178 -0.647 1.00 0.00 H new ATOM 268 N MET A 18 3.883 1.063 -2.269 1.00 0.00 N ATOM 269 CA MET A 18 2.486 1.107 -2.830 1.00 0.00 C ATOM 270 C MET A 18 1.639 -0.086 -2.327 1.00 0.00 C ATOM 271 O MET A 18 0.422 0.000 -2.330 1.00 0.00 O ATOM 272 CB MET A 18 2.538 1.089 -4.366 1.00 0.00 C ATOM 273 CG MET A 18 3.169 2.387 -4.887 1.00 0.00 C ATOM 274 SD MET A 18 1.974 3.743 -4.762 1.00 0.00 S ATOM 275 CE MET A 18 1.587 3.879 -6.524 1.00 0.00 C ATOM 0 H MET A 18 4.613 0.898 -2.962 1.00 0.00 H new ATOM 0 HA MET A 18 2.016 2.029 -2.487 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.117 0.231 -4.708 1.00 0.00 H new ATOM 0 HB3 MET A 18 1.532 0.976 -4.770 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.064 2.624 -4.311 1.00 0.00 H new ATOM 0 HG3 MET A 18 3.482 2.260 -5.923 1.00 0.00 H new ATOM 0 HE1 MET A 18 0.791 4.610 -6.666 1.00 0.00 H new ATOM 0 HE2 MET A 18 2.475 4.200 -7.068 1.00 0.00 H new ATOM 0 HE3 MET A 18 1.261 2.909 -6.901 1.00 0.00 H new ATOM 285 N GLU A 19 2.256 -1.180 -1.858 1.00 0.00 N ATOM 286 CA GLU A 19 1.456 -2.345 -1.316 1.00 0.00 C ATOM 287 C GLU A 19 0.716 -1.945 -0.009 1.00 0.00 C ATOM 288 O GLU A 19 -0.100 -2.702 0.487 1.00 0.00 O ATOM 289 CB GLU A 19 2.371 -3.573 -1.068 1.00 0.00 C ATOM 290 CG GLU A 19 3.108 -3.497 0.288 1.00 0.00 C ATOM 291 CD GLU A 19 4.339 -2.599 0.173 1.00 0.00 C ATOM 292 OE1 GLU A 19 5.295 -3.003 -0.476 1.00 0.00 O ATOM 293 OE2 GLU A 19 4.303 -1.518 0.735 1.00 0.00 O ATOM 0 H GLU A 19 3.268 -1.305 -1.832 1.00 0.00 H new ATOM 0 HA GLU A 19 0.710 -2.618 -2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.771 -4.482 -1.101 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.103 -3.645 -1.872 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.436 -3.108 1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.407 -4.497 0.604 1.00 0.00 H new ATOM 300 N ARG A 20 0.996 -0.773 0.545 1.00 0.00 N ATOM 301 CA ARG A 20 0.314 -0.322 1.792 1.00 0.00 C ATOM 302 C ARG A 20 -0.273 1.111 1.587 1.00 0.00 C ATOM 303 O ARG A 20 -0.409 1.884 2.520 1.00 0.00 O ATOM 304 CB ARG A 20 1.352 -0.364 2.930 1.00 0.00 C ATOM 305 CG ARG A 20 0.696 -0.110 4.295 1.00 0.00 C ATOM 306 CD ARG A 20 1.296 1.159 4.903 1.00 0.00 C ATOM 307 NE ARG A 20 0.482 1.586 6.082 1.00 0.00 N ATOM 308 CZ ARG A 20 0.827 1.225 7.291 1.00 0.00 C ATOM 309 NH1 ARG A 20 1.674 1.957 7.975 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.321 0.132 7.812 1.00 0.00 N ATOM 0 H ARG A 20 1.678 -0.112 0.172 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.523 -0.973 2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.847 -1.335 2.937 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.123 0.385 2.750 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.382 -0.000 4.181 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.861 -0.960 4.957 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.326 0.976 5.207 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.320 1.954 4.158 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.348 2.163 5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.062 2.806 7.564 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.944 1.677 8.918 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.338 -0.431 7.275 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.587 -0.154 8.754 1.00 0.00 H new ATOM 324 N VAL A 21 -0.642 1.450 0.361 1.00 0.00 N ATOM 325 CA VAL A 21 -1.236 2.803 0.055 1.00 0.00 C ATOM 326 C VAL A 21 -2.063 2.691 -1.249 1.00 0.00 C ATOM 327 O VAL A 21 -3.267 2.881 -1.221 1.00 0.00 O ATOM 328 CB VAL A 21 -0.101 3.871 -0.031 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.009 3.438 -0.982 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.661 5.225 -0.486 1.00 0.00 C ATOM 0 H VAL A 21 -0.554 0.836 -0.449 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.907 3.129 0.850 1.00 0.00 H new ATOM 0 HB VAL A 21 0.320 3.970 0.970 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.780 4.207 -1.015 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.444 2.502 -0.631 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.597 3.294 -1.981 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.148 5.954 -0.539 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.118 5.118 -1.470 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.411 5.567 0.227 1.00 0.00 H new ATOM 340 N GLU A 22 -1.448 2.301 -2.361 1.00 0.00 N ATOM 341 CA GLU A 22 -2.219 2.081 -3.629 1.00 0.00 C ATOM 342 C GLU A 22 -2.985 0.751 -3.477 1.00 0.00 C ATOM 343 O GLU A 22 -4.086 0.610 -3.975 1.00 0.00 O ATOM 344 CB GLU A 22 -1.268 2.008 -4.836 1.00 0.00 C ATOM 345 CG GLU A 22 -1.765 2.941 -5.957 1.00 0.00 C ATOM 346 CD GLU A 22 -3.163 2.519 -6.435 1.00 0.00 C ATOM 347 OE1 GLU A 22 -3.266 1.486 -7.076 1.00 0.00 O ATOM 348 OE2 GLU A 22 -4.102 3.239 -6.150 1.00 0.00 O ATOM 0 H GLU A 22 -0.445 2.128 -2.434 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.908 2.908 -3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.261 2.294 -4.533 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.211 0.983 -5.203 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.794 3.969 -5.595 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.067 2.917 -6.793 1.00 0.00 H new ATOM 355 N TRP A 23 -2.403 -0.203 -2.737 1.00 0.00 N ATOM 356 CA TRP A 23 -3.055 -1.526 -2.447 1.00 0.00 C ATOM 357 C TRP A 23 -4.480 -1.289 -1.912 1.00 0.00 C ATOM 358 O TRP A 23 -5.404 -1.979 -2.282 1.00 0.00 O ATOM 359 CB TRP A 23 -2.225 -2.240 -1.337 1.00 0.00 C ATOM 360 CG TRP A 23 -3.036 -3.311 -0.644 1.00 0.00 C ATOM 361 CD1 TRP A 23 -3.670 -4.314 -1.266 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.340 -3.460 0.770 1.00 0.00 C ATOM 363 NE1 TRP A 23 -4.336 -5.087 -0.336 1.00 0.00 N ATOM 364 CE2 TRP A 23 -4.163 -4.599 0.939 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.985 -2.733 1.909 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.616 -4.995 2.194 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -3.442 -3.122 3.171 1.00 0.00 C ATOM 368 CH2 TRP A 23 -4.257 -4.250 3.317 1.00 0.00 C ATOM 0 H TRP A 23 -1.478 -0.100 -2.319 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.098 -2.129 -3.354 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.333 -2.685 -1.777 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.887 -1.507 -0.605 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.661 -4.491 -2.331 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.886 -5.915 -0.565 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.352 -1.863 1.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.240 -5.871 2.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.164 -2.547 4.042 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.607 -4.543 4.296 1.00 0.00 H new ATOM 379 N LEU A 24 -4.623 -0.329 -1.021 1.00 0.00 N ATOM 380 CA LEU A 24 -5.944 -0.019 -0.392 1.00 0.00 C ATOM 381 C LEU A 24 -6.933 0.445 -1.477 1.00 0.00 C ATOM 382 O LEU A 24 -8.061 -0.013 -1.519 1.00 0.00 O ATOM 383 CB LEU A 24 -5.763 1.079 0.682 1.00 0.00 C ATOM 384 CG LEU A 24 -5.027 0.531 1.933 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.613 -0.830 2.357 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.528 0.366 1.642 1.00 0.00 C ATOM 0 H LEU A 24 -3.858 0.264 -0.700 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.342 -0.913 0.087 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.199 1.912 0.262 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -6.738 1.469 0.973 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.163 1.247 2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.083 -1.197 3.236 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.671 -0.713 2.594 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.501 -1.544 1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.025 -0.019 2.529 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.392 -0.332 0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.101 1.332 1.374 1.00 0.00 H new ATOM 398 N ARG A 25 -6.496 1.320 -2.373 1.00 0.00 N ATOM 399 CA ARG A 25 -7.375 1.804 -3.502 1.00 0.00 C ATOM 400 C ARG A 25 -7.719 0.629 -4.452 1.00 0.00 C ATOM 401 O ARG A 25 -8.806 0.580 -5.003 1.00 0.00 O ATOM 402 CB ARG A 25 -6.633 2.886 -4.299 1.00 0.00 C ATOM 403 CG ARG A 25 -6.811 4.258 -3.634 1.00 0.00 C ATOM 404 CD ARG A 25 -5.590 4.581 -2.770 1.00 0.00 C ATOM 405 NE ARG A 25 -4.426 4.939 -3.644 1.00 0.00 N ATOM 406 CZ ARG A 25 -3.727 6.015 -3.398 1.00 0.00 C ATOM 407 NH1 ARG A 25 -3.082 6.125 -2.263 1.00 0.00 N ATOM 408 NH2 ARG A 25 -3.676 6.979 -4.283 1.00 0.00 N ATOM 0 H ARG A 25 -5.558 1.721 -2.367 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.295 2.212 -3.082 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.573 2.639 -4.360 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.012 2.918 -5.321 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.942 5.027 -4.396 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.712 4.260 -3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.818 5.408 -2.097 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.338 3.723 -2.147 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.179 4.341 -4.433 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.127 5.372 -1.576 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.535 6.963 -2.066 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.182 6.890 -5.164 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.130 7.819 -4.091 1.00 0.00 H new ATOM 422 N LYS A 26 -6.806 -0.325 -4.615 1.00 0.00 N ATOM 423 CA LYS A 26 -7.062 -1.520 -5.497 1.00 0.00 C ATOM 424 C LYS A 26 -8.019 -2.469 -4.760 1.00 0.00 C ATOM 425 O LYS A 26 -8.976 -2.961 -5.332 1.00 0.00 O ATOM 426 CB LYS A 26 -5.737 -2.251 -5.787 1.00 0.00 C ATOM 427 CG LYS A 26 -4.833 -1.379 -6.669 1.00 0.00 C ATOM 428 CD LYS A 26 -3.512 -2.114 -6.949 1.00 0.00 C ATOM 429 CE LYS A 26 -2.372 -1.502 -6.117 1.00 0.00 C ATOM 430 NZ LYS A 26 -1.363 -0.865 -7.020 1.00 0.00 N ATOM 0 H LYS A 26 -5.889 -0.319 -4.168 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.500 -1.198 -6.442 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.229 -2.484 -4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.938 -3.200 -6.285 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.338 -1.149 -7.607 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.633 -0.429 -6.173 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.619 -3.172 -6.709 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.271 -2.051 -8.010 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.773 -0.760 -5.426 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.896 -2.275 -5.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.466 -0.745 -6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.209 -1.471 -7.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.712 0.064 -7.330 1.00 0.00 H new ATOM 444 N LYS A 27 -7.763 -2.688 -3.478 1.00 0.00 N ATOM 445 CA LYS A 27 -8.626 -3.559 -2.616 1.00 0.00 C ATOM 446 C LYS A 27 -10.076 -3.020 -2.618 1.00 0.00 C ATOM 447 O LYS A 27 -11.023 -3.783 -2.718 1.00 0.00 O ATOM 448 CB LYS A 27 -8.064 -3.536 -1.182 1.00 0.00 C ATOM 449 CG LYS A 27 -8.013 -4.956 -0.596 1.00 0.00 C ATOM 450 CD LYS A 27 -9.436 -5.490 -0.354 1.00 0.00 C ATOM 451 CE LYS A 27 -9.750 -6.617 -1.349 1.00 0.00 C ATOM 452 NZ LYS A 27 -11.196 -6.577 -1.715 1.00 0.00 N ATOM 0 H LYS A 27 -6.966 -2.283 -2.988 1.00 0.00 H new ATOM 0 HA LYS A 27 -8.630 -4.579 -2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.064 -3.102 -1.185 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.686 -2.899 -0.552 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.481 -5.619 -1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.456 -4.949 0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -9.526 -5.860 0.667 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.160 -4.683 -0.466 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.136 -6.508 -2.243 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.503 -7.583 -0.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.381 -7.262 -2.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.771 -6.819 -0.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.445 -5.622 -2.042 1.00 0.00 H new ATOM 466 N LEU A 28 -10.238 -1.705 -2.527 1.00 0.00 N ATOM 467 CA LEU A 28 -11.605 -1.071 -2.543 1.00 0.00 C ATOM 468 C LEU A 28 -12.252 -1.227 -3.938 1.00 0.00 C ATOM 469 O LEU A 28 -13.456 -1.391 -4.043 1.00 0.00 O ATOM 470 CB LEU A 28 -11.486 0.427 -2.208 1.00 0.00 C ATOM 471 CG LEU A 28 -11.105 0.607 -0.730 1.00 0.00 C ATOM 472 CD1 LEU A 28 -10.427 1.966 -0.536 1.00 0.00 C ATOM 473 CD2 LEU A 28 -12.364 0.543 0.140 1.00 0.00 C ATOM 0 H LEU A 28 -9.468 -1.042 -2.442 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.228 -1.568 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.734 0.892 -2.845 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -12.431 0.930 -2.412 1.00 0.00 H new ATOM 0 HG LEU A 28 -10.420 -0.189 -0.438 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.158 2.092 0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -9.528 2.015 -1.150 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.112 2.760 -0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -12.090 0.671 1.187 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -13.051 1.337 -0.155 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.849 -0.424 0.008 1.00 0.00 H new ATOM 485 N GLN A 29 -11.457 -1.184 -5.003 1.00 0.00 N ATOM 486 CA GLN A 29 -12.007 -1.332 -6.397 1.00 0.00 C ATOM 487 C GLN A 29 -12.240 -2.822 -6.783 1.00 0.00 C ATOM 488 O GLN A 29 -12.602 -3.099 -7.914 1.00 0.00 O ATOM 489 CB GLN A 29 -11.016 -0.695 -7.387 1.00 0.00 C ATOM 490 CG GLN A 29 -11.781 0.080 -8.470 1.00 0.00 C ATOM 491 CD GLN A 29 -11.800 -0.714 -9.783 1.00 0.00 C ATOM 492 OE1 GLN A 29 -12.853 -1.067 -10.272 1.00 0.00 O ATOM 493 NE2 GLN A 29 -10.678 -1.003 -10.387 1.00 0.00 N ATOM 0 H GLN A 29 -10.447 -1.052 -4.958 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.974 -0.831 -6.436 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.340 -0.024 -6.857 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.401 -1.468 -7.847 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.802 0.270 -8.138 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.312 1.051 -8.631 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.790 -0.709 -9.981 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.690 -1.523 -11.265 1.00 0.00 H new ATOM 502 N ASP A 30 -12.046 -3.774 -5.870 1.00 0.00 N ATOM 503 CA ASP A 30 -12.264 -5.232 -6.200 1.00 0.00 C ATOM 504 C ASP A 30 -13.716 -5.471 -6.653 1.00 0.00 C ATOM 505 O ASP A 30 -13.943 -5.990 -7.728 1.00 0.00 O ATOM 506 CB ASP A 30 -11.977 -6.089 -4.958 1.00 0.00 C ATOM 507 CG ASP A 30 -10.531 -6.587 -4.991 1.00 0.00 C ATOM 508 OD1 ASP A 30 -9.649 -5.811 -4.671 1.00 0.00 O ATOM 509 OD2 ASP A 30 -10.331 -7.741 -5.324 1.00 0.00 O ATOM 0 H ASP A 30 -11.746 -3.596 -4.912 1.00 0.00 H new ATOM 0 HA ASP A 30 -11.589 -5.510 -7.009 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -12.149 -5.504 -4.054 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.662 -6.936 -4.924 1.00 0.00 H new ATOM 514 N VAL A 31 -14.692 -5.080 -5.843 1.00 0.00 N ATOM 515 CA VAL A 31 -16.146 -5.268 -6.218 1.00 0.00 C ATOM 516 C VAL A 31 -16.494 -4.354 -7.416 1.00 0.00 C ATOM 517 O VAL A 31 -17.202 -4.767 -8.319 1.00 0.00 O ATOM 518 CB VAL A 31 -17.057 -4.932 -5.011 1.00 0.00 C ATOM 519 CG1 VAL A 31 -18.528 -5.198 -5.366 1.00 0.00 C ATOM 520 CG2 VAL A 31 -16.674 -5.805 -3.805 1.00 0.00 C ATOM 0 H VAL A 31 -14.541 -4.638 -4.936 1.00 0.00 H new ATOM 0 HA VAL A 31 -16.311 -6.308 -6.500 1.00 0.00 H new ATOM 0 HB VAL A 31 -16.925 -3.879 -4.763 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -19.158 -4.958 -4.510 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -18.816 -4.576 -6.214 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -18.655 -6.249 -5.627 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -17.319 -5.562 -2.961 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -16.795 -6.857 -4.064 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -15.635 -5.616 -3.534 1.00 0.00 H new ATOM 530 N HIS A 32 -15.980 -3.127 -7.428 1.00 0.00 N ATOM 531 CA HIS A 32 -16.245 -2.165 -8.560 1.00 0.00 C ATOM 532 C HIS A 32 -15.728 -2.746 -9.903 1.00 0.00 C ATOM 533 O HIS A 32 -16.342 -2.547 -10.936 1.00 0.00 O ATOM 534 CB HIS A 32 -15.535 -0.834 -8.251 1.00 0.00 C ATOM 535 CG HIS A 32 -16.000 0.242 -9.198 1.00 0.00 C ATOM 536 ND1 HIS A 32 -15.197 0.713 -10.219 1.00 0.00 N ATOM 537 CD2 HIS A 32 -17.175 0.946 -9.287 1.00 0.00 C ATOM 538 CE1 HIS A 32 -15.889 1.659 -10.875 1.00 0.00 C ATOM 539 NE2 HIS A 32 -17.103 1.841 -10.347 1.00 0.00 N ATOM 0 H HIS A 32 -15.383 -2.754 -6.690 1.00 0.00 H new ATOM 0 HA HIS A 32 -17.319 -2.002 -8.655 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -15.740 -0.536 -7.223 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -14.456 -0.962 -8.337 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -14.251 0.399 -10.435 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -18.026 0.823 -8.633 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -15.510 2.206 -11.726 1.00 0.00 H new ATOM 547 N ASN A 33 -14.616 -3.463 -9.884 1.00 0.00 N ATOM 548 CA ASN A 33 -14.051 -4.072 -11.138 1.00 0.00 C ATOM 549 C ASN A 33 -14.610 -5.499 -11.369 1.00 0.00 C ATOM 550 O ASN A 33 -14.601 -5.983 -12.490 1.00 0.00 O ATOM 551 CB ASN A 33 -12.521 -4.148 -11.008 1.00 0.00 C ATOM 552 CG ASN A 33 -11.859 -3.825 -12.351 1.00 0.00 C ATOM 553 OD1 ASN A 33 -11.572 -2.681 -12.639 1.00 0.00 O ATOM 554 ND2 ASN A 33 -11.597 -4.789 -13.191 1.00 0.00 N ATOM 0 H ASN A 33 -14.073 -3.652 -9.041 1.00 0.00 H new ATOM 0 HA ASN A 33 -14.336 -3.449 -11.986 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -12.178 -3.447 -10.247 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -12.226 -5.144 -10.679 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.153 -4.580 -14.085 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.836 -5.752 -12.953 1.00 0.00 H new ATOM 561 N PHE A 34 -15.068 -6.181 -10.321 1.00 0.00 N ATOM 562 CA PHE A 34 -15.597 -7.580 -10.467 1.00 0.00 C ATOM 563 C PHE A 34 -17.030 -7.575 -11.051 1.00 0.00 C ATOM 564 O PHE A 34 -18.012 -7.614 -10.324 1.00 0.00 O ATOM 565 CB PHE A 34 -15.576 -8.277 -9.090 1.00 0.00 C ATOM 566 CG PHE A 34 -15.624 -9.778 -9.270 1.00 0.00 C ATOM 567 CD1 PHE A 34 -14.442 -10.494 -9.492 1.00 0.00 C ATOM 568 CD2 PHE A 34 -16.851 -10.452 -9.220 1.00 0.00 C ATOM 569 CE1 PHE A 34 -14.487 -11.881 -9.664 1.00 0.00 C ATOM 570 CE2 PHE A 34 -16.895 -11.839 -9.392 1.00 0.00 C ATOM 571 CZ PHE A 34 -15.713 -12.554 -9.614 1.00 0.00 C ATOM 0 H PHE A 34 -15.093 -5.816 -9.369 1.00 0.00 H new ATOM 0 HA PHE A 34 -14.961 -8.128 -11.162 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.675 -7.996 -8.545 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.426 -7.947 -8.493 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -13.495 -9.975 -9.530 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -17.763 -9.900 -9.049 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -13.575 -12.433 -9.836 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -17.841 -12.358 -9.353 1.00 0.00 H new ATOM 0 HZ PHE A 34 -15.747 -13.625 -9.747 1.00 0.00 H new ATOM 581 N VAL A 35 -17.133 -7.546 -12.377 1.00 0.00 N ATOM 582 CA VAL A 35 -18.468 -7.563 -13.098 1.00 0.00 C ATOM 583 C VAL A 35 -19.429 -6.485 -12.517 1.00 0.00 C ATOM 584 O VAL A 35 -20.570 -6.767 -12.173 1.00 0.00 O ATOM 585 CB VAL A 35 -19.105 -8.981 -13.004 1.00 0.00 C ATOM 586 CG1 VAL A 35 -20.191 -9.136 -14.078 1.00 0.00 C ATOM 587 CG2 VAL A 35 -18.043 -10.072 -13.226 1.00 0.00 C ATOM 0 H VAL A 35 -16.327 -7.510 -13.001 1.00 0.00 H new ATOM 0 HA VAL A 35 -18.299 -7.324 -14.148 1.00 0.00 H new ATOM 0 HB VAL A 35 -19.536 -9.092 -12.009 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -20.633 -10.130 -14.008 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -20.964 -8.383 -13.925 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -19.748 -9.005 -15.065 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -18.510 -11.054 -13.156 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -17.598 -9.951 -14.214 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -17.267 -9.984 -12.466 1.00 0.00 H new ATOM 597 N ALA A 36 -18.965 -5.252 -12.413 1.00 0.00 N ATOM 598 CA ALA A 36 -19.823 -4.142 -11.867 1.00 0.00 C ATOM 599 C ALA A 36 -19.664 -2.888 -12.749 1.00 0.00 C ATOM 600 O ALA A 36 -20.635 -2.390 -13.293 1.00 0.00 O ATOM 601 CB ALA A 36 -19.406 -3.836 -10.422 1.00 0.00 C ATOM 0 H ALA A 36 -18.024 -4.968 -12.685 1.00 0.00 H new ATOM 0 HA ALA A 36 -20.869 -4.447 -11.874 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.027 -3.032 -10.027 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.534 -4.729 -9.810 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.360 -3.530 -10.402 1.00 0.00 H new ATOM 607 N LEU A 37 -18.446 -2.389 -12.896 1.00 0.00 N ATOM 608 CA LEU A 37 -18.188 -1.177 -13.747 1.00 0.00 C ATOM 609 C LEU A 37 -16.765 -1.267 -14.340 1.00 0.00 C ATOM 610 O LEU A 37 -16.605 -1.343 -15.547 1.00 0.00 O ATOM 611 CB LEU A 37 -18.336 0.096 -12.891 1.00 0.00 C ATOM 612 CG LEU A 37 -18.678 1.305 -13.781 1.00 0.00 C ATOM 613 CD1 LEU A 37 -19.577 2.277 -13.007 1.00 0.00 C ATOM 614 CD2 LEU A 37 -17.388 2.029 -14.185 1.00 0.00 C ATOM 0 H LEU A 37 -17.613 -2.779 -12.455 1.00 0.00 H new ATOM 0 HA LEU A 37 -18.911 -1.134 -14.562 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -19.119 -0.048 -12.146 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -17.410 0.286 -12.348 1.00 0.00 H new ATOM 0 HG LEU A 37 -19.198 0.956 -14.673 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -19.818 3.132 -13.639 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -20.497 1.769 -12.717 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -19.056 2.622 -12.114 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -17.633 2.884 -14.815 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -16.869 2.374 -13.291 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -16.744 1.344 -14.737 1.00 0.00 H new ATOM 626 N GLY A 38 -15.738 -1.278 -13.496 1.00 0.00 N ATOM 627 CA GLY A 38 -14.325 -1.382 -13.989 1.00 0.00 C ATOM 628 C GLY A 38 -13.690 0.010 -14.075 1.00 0.00 C ATOM 629 O GLY A 38 -13.648 0.607 -15.137 1.00 0.00 O ATOM 0 H GLY A 38 -15.830 -1.218 -12.482 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -13.744 -2.014 -13.318 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -14.308 -1.858 -14.969 1.00 0.00 H new ATOM 633 N ALA A 39 -13.187 0.516 -12.960 1.00 0.00 N ATOM 634 CA ALA A 39 -12.526 1.874 -12.936 1.00 0.00 C ATOM 635 C ALA A 39 -11.848 2.104 -11.566 1.00 0.00 C ATOM 636 O ALA A 39 -12.554 2.196 -10.567 1.00 0.00 O ATOM 637 CB ALA A 39 -13.566 2.982 -13.202 1.00 0.00 C ATOM 638 OXT ALA A 39 -10.631 2.179 -11.538 1.00 0.00 O ATOM 0 H ALA A 39 -13.207 0.040 -12.058 1.00 0.00 H new ATOM 0 HA ALA A 39 -11.770 1.910 -13.720 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -13.075 3.955 -13.182 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.022 2.826 -14.180 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.338 2.949 -12.433 1.00 0.00 H new TER 644 ALA A 39