USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 270 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 Single : A 1 SER N :NH3+ -118:sc= 0.0553 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN :FLIP amide:sc= -0.169 F(o=-0.7,f=-0.17) USER MOD Single : A 8 MET CE :methyl 172:sc= -0.214 (180deg=-0.304) USER MOD Single : A 9 HIS : no HE2:sc= -0.252 K(o=-0.25,f=-0.9) USER MOD Single : A 10 ASN : amide:sc= 0.226 X(o=0.23,f=-0.025) USER MOD Single : A 13 LYS NZ :NH3+ -179:sc= 0.113 (180deg=0.113) USER MOD Single : A 14 HIS : no HE2:sc= -2.99 K(o=-3,f=-6.7!) USER MOD Single : A 16 ASN : amide:sc= -0.223 X(o=-0.22,f=0) USER MOD Single : A 17 SER OG : rot 45:sc= 0.405 USER MOD Single : A 18 MET CE :methyl 144:sc= -0.869 (180deg=-2.37) USER MOD Single : A 26 LYS NZ :NH3+ -117:sc= 0.114 (180deg=-0.498) USER MOD Single : A 27 LYS NZ :NH3+ -127:sc= 0.124 (180deg=-0.0742) USER MOD Single : A 29 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.08) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.245 1.809 -5.130 1.00 0.00 N ATOM 2 CA SER A 1 -14.258 2.454 -4.196 1.00 0.00 C ATOM 3 C SER A 1 -14.661 2.242 -2.719 1.00 0.00 C ATOM 4 O SER A 1 -15.752 1.777 -2.422 1.00 0.00 O ATOM 5 CB SER A 1 -14.257 3.954 -4.550 1.00 0.00 C ATOM 6 OG SER A 1 -15.545 4.517 -4.307 1.00 0.00 O ATOM 0 H1 SER A 1 -14.766 1.072 -5.686 1.00 0.00 H new ATOM 0 H2 SER A 1 -16.016 1.381 -4.579 1.00 0.00 H new ATOM 0 H3 SER A 1 -15.636 2.528 -5.772 1.00 0.00 H new ATOM 0 HA SER A 1 -13.267 2.014 -4.310 1.00 0.00 H new ATOM 0 HB2 SER A 1 -13.506 4.475 -3.956 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.985 4.088 -5.597 1.00 0.00 H new ATOM 0 HG SER A 1 -15.533 5.470 -4.533 1.00 0.00 H new ATOM 14 N VAL A 2 -13.776 2.589 -1.799 1.00 0.00 N ATOM 15 CA VAL A 2 -14.063 2.428 -0.331 1.00 0.00 C ATOM 16 C VAL A 2 -13.767 3.770 0.396 1.00 0.00 C ATOM 17 O VAL A 2 -14.369 4.774 0.047 1.00 0.00 O ATOM 18 CB VAL A 2 -13.178 1.243 0.150 1.00 0.00 C ATOM 19 CG1 VAL A 2 -13.783 -0.083 -0.324 1.00 0.00 C ATOM 20 CG2 VAL A 2 -11.732 1.356 -0.378 1.00 0.00 C ATOM 0 H VAL A 2 -12.858 2.981 -2.009 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.106 2.199 -0.113 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.147 1.277 1.239 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.159 -0.910 0.016 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -14.786 -0.193 0.087 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.834 -0.091 -1.413 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.147 0.509 -0.020 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.742 1.355 -1.468 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.285 2.284 -0.020 1.00 0.00 H new ATOM 30 N SER A 3 -12.864 3.823 1.380 1.00 0.00 N ATOM 31 CA SER A 3 -12.570 5.121 2.074 1.00 0.00 C ATOM 32 C SER A 3 -11.111 5.531 1.830 1.00 0.00 C ATOM 33 O SER A 3 -10.305 4.728 1.397 1.00 0.00 O ATOM 34 CB SER A 3 -12.813 4.855 3.566 1.00 0.00 C ATOM 35 OG SER A 3 -14.203 4.647 3.792 1.00 0.00 O ATOM 0 H SER A 3 -12.330 3.023 1.719 1.00 0.00 H new ATOM 0 HA SER A 3 -13.197 5.932 1.705 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.247 3.981 3.887 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.460 5.699 4.159 1.00 0.00 H new ATOM 0 HG SER A 3 -14.357 4.475 4.744 1.00 0.00 H new ATOM 41 N GLU A 4 -10.760 6.772 2.129 1.00 0.00 N ATOM 42 CA GLU A 4 -9.328 7.241 1.940 1.00 0.00 C ATOM 43 C GLU A 4 -8.352 6.373 2.774 1.00 0.00 C ATOM 44 O GLU A 4 -7.197 6.227 2.417 1.00 0.00 O ATOM 45 CB GLU A 4 -9.294 8.704 2.424 1.00 0.00 C ATOM 46 CG GLU A 4 -9.533 9.657 1.240 1.00 0.00 C ATOM 47 CD GLU A 4 -11.019 9.652 0.844 1.00 0.00 C ATOM 48 OE1 GLU A 4 -11.783 10.369 1.470 1.00 0.00 O ATOM 49 OE2 GLU A 4 -11.365 8.929 -0.078 1.00 0.00 O ATOM 0 H GLU A 4 -11.398 7.479 2.494 1.00 0.00 H new ATOM 0 HA GLU A 4 -9.018 7.155 0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.056 8.861 3.187 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.331 8.920 2.887 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.225 10.667 1.509 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.922 9.353 0.390 1.00 0.00 H new ATOM 56 N ILE A 5 -8.828 5.791 3.866 1.00 0.00 N ATOM 57 CA ILE A 5 -7.977 4.912 4.739 1.00 0.00 C ATOM 58 C ILE A 5 -8.125 3.443 4.300 1.00 0.00 C ATOM 59 O ILE A 5 -7.143 2.759 4.067 1.00 0.00 O ATOM 60 CB ILE A 5 -8.559 5.098 6.160 1.00 0.00 C ATOM 61 CG1 ILE A 5 -8.445 6.574 6.622 1.00 0.00 C ATOM 62 CG2 ILE A 5 -7.831 4.187 7.164 1.00 0.00 C ATOM 63 CD1 ILE A 5 -6.992 7.074 6.541 1.00 0.00 C ATOM 0 H ILE A 5 -9.790 5.895 4.189 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.918 5.165 4.685 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.613 4.824 6.124 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.083 7.202 6.001 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.807 6.666 7.646 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -8.253 4.331 8.158 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.953 3.146 6.865 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.770 4.438 7.180 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.945 8.112 6.871 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.360 6.460 7.182 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.640 7.005 5.512 1.00 0.00 H new ATOM 75 N GLN A 6 -9.362 2.969 4.202 1.00 0.00 N ATOM 76 CA GLN A 6 -9.647 1.551 3.796 1.00 0.00 C ATOM 77 C GLN A 6 -9.045 1.236 2.405 1.00 0.00 C ATOM 78 O GLN A 6 -8.532 0.152 2.201 1.00 0.00 O ATOM 79 CB GLN A 6 -11.187 1.465 3.812 1.00 0.00 C ATOM 80 CG GLN A 6 -11.679 0.230 3.066 1.00 0.00 C ATOM 81 CD GLN A 6 -13.074 -0.171 3.568 1.00 0.00 C ATOM 82 OE1 GLN A 6 -14.076 0.669 3.463 1.00 0.00 O flip ATOM 83 NE2 GLN A 6 -13.256 -1.265 4.062 1.00 0.00 N flip ATOM 0 H GLN A 6 -10.196 3.524 4.392 1.00 0.00 H new ATOM 0 HA GLN A 6 -9.195 0.815 4.461 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -11.541 1.436 4.842 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.608 2.361 3.355 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -11.714 0.432 1.996 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.981 -0.594 3.212 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.480 -1.922 4.146 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -14.185 -1.527 4.393 1.00 0.00 H new ATOM 92 N LEU A 7 -9.081 2.178 1.467 1.00 0.00 N ATOM 93 CA LEU A 7 -8.482 1.935 0.099 1.00 0.00 C ATOM 94 C LEU A 7 -6.962 1.683 0.210 1.00 0.00 C ATOM 95 O LEU A 7 -6.425 0.879 -0.527 1.00 0.00 O ATOM 96 CB LEU A 7 -8.762 3.202 -0.728 1.00 0.00 C ATOM 97 CG LEU A 7 -8.727 2.867 -2.228 1.00 0.00 C ATOM 98 CD1 LEU A 7 -9.875 3.587 -2.944 1.00 0.00 C ATOM 99 CD2 LEU A 7 -7.388 3.316 -2.828 1.00 0.00 C ATOM 0 H LEU A 7 -9.499 3.100 1.593 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.918 1.054 -0.372 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.736 3.613 -0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.020 3.967 -0.500 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.838 1.790 -2.357 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.848 3.348 -4.007 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.827 3.262 -2.523 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.768 4.664 -2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.367 3.077 -3.891 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.273 4.392 -2.696 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.572 2.799 -2.324 1.00 0.00 H new ATOM 111 N MET A 8 -6.279 2.342 1.144 1.00 0.00 N ATOM 112 CA MET A 8 -4.793 2.112 1.328 1.00 0.00 C ATOM 113 C MET A 8 -4.568 0.691 1.866 1.00 0.00 C ATOM 114 O MET A 8 -3.685 -0.014 1.411 1.00 0.00 O ATOM 115 CB MET A 8 -4.296 3.144 2.363 1.00 0.00 C ATOM 116 CG MET A 8 -4.607 4.571 1.902 1.00 0.00 C ATOM 117 SD MET A 8 -3.595 4.992 0.458 1.00 0.00 S ATOM 118 CE MET A 8 -4.897 4.847 -0.793 1.00 0.00 C ATOM 0 H MET A 8 -6.688 3.025 1.782 1.00 0.00 H new ATOM 0 HA MET A 8 -4.256 2.222 0.386 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.770 2.957 3.326 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.222 3.030 2.509 1.00 0.00 H new ATOM 0 HG2 MET A 8 -5.665 4.659 1.653 1.00 0.00 H new ATOM 0 HG3 MET A 8 -4.410 5.274 2.711 1.00 0.00 H new ATOM 0 HE1 MET A 8 -4.522 5.205 -1.752 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.196 3.803 -0.887 1.00 0.00 H new ATOM 0 HE3 MET A 8 -5.757 5.445 -0.494 1.00 0.00 H new ATOM 128 N HIS A 9 -5.391 0.275 2.822 1.00 0.00 N ATOM 129 CA HIS A 9 -5.280 -1.116 3.408 1.00 0.00 C ATOM 130 C HIS A 9 -5.607 -2.165 2.326 1.00 0.00 C ATOM 131 O HIS A 9 -4.890 -3.140 2.174 1.00 0.00 O ATOM 132 CB HIS A 9 -6.314 -1.194 4.554 1.00 0.00 C ATOM 133 CG HIS A 9 -6.004 -0.184 5.637 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.718 0.029 6.119 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.810 0.683 6.332 1.00 0.00 C ATOM 136 CE1 HIS A 9 -4.792 0.988 7.058 1.00 0.00 C ATOM 137 NE2 HIS A 9 -6.044 1.421 7.227 1.00 0.00 N ATOM 0 H HIS A 9 -6.137 0.844 3.221 1.00 0.00 H new ATOM 0 HA HIS A 9 -4.273 -1.315 3.774 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.314 -1.013 4.159 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.316 -2.198 4.978 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.872 -0.454 5.816 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.878 0.778 6.203 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.942 1.363 7.609 1.00 0.00 H new ATOM 145 N ASN A 10 -6.675 -1.945 1.564 1.00 0.00 N ATOM 146 CA ASN A 10 -7.066 -2.898 0.459 1.00 0.00 C ATOM 147 C ASN A 10 -5.998 -2.908 -0.655 1.00 0.00 C ATOM 148 O ASN A 10 -5.745 -3.937 -1.255 1.00 0.00 O ATOM 149 CB ASN A 10 -8.405 -2.379 -0.094 1.00 0.00 C ATOM 150 CG ASN A 10 -9.568 -2.977 0.710 1.00 0.00 C ATOM 151 OD1 ASN A 10 -10.158 -3.957 0.303 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.925 -2.428 1.843 1.00 0.00 N ATOM 0 H ASN A 10 -7.292 -1.139 1.666 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.152 -3.919 0.830 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.434 -1.291 -0.038 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.503 -2.647 -1.146 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.696 -2.823 2.381 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.432 -1.605 2.188 1.00 0.00 H new ATOM 159 N LEU A 11 -5.363 -1.773 -0.917 1.00 0.00 N ATOM 160 CA LEU A 11 -4.297 -1.706 -1.973 1.00 0.00 C ATOM 161 C LEU A 11 -2.880 -1.806 -1.344 1.00 0.00 C ATOM 162 O LEU A 11 -1.908 -1.380 -1.949 1.00 0.00 O ATOM 163 CB LEU A 11 -4.501 -0.338 -2.649 1.00 0.00 C ATOM 164 CG LEU A 11 -3.938 -0.363 -4.079 1.00 0.00 C ATOM 165 CD1 LEU A 11 -4.967 -0.979 -5.034 1.00 0.00 C ATOM 166 CD2 LEU A 11 -3.619 1.068 -4.525 1.00 0.00 C ATOM 0 H LEU A 11 -5.544 -0.891 -0.438 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.371 -2.531 -2.681 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.562 -0.091 -2.673 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.005 0.440 -2.069 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.029 -0.964 -4.097 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.561 -0.994 -6.046 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.192 -1.998 -4.719 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.880 -0.384 -5.018 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.220 1.053 -5.539 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.529 1.667 -4.503 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.881 1.503 -3.851 1.00 0.00 H new ATOM 178 N GLY A 12 -2.752 -2.367 -0.145 1.00 0.00 N ATOM 179 CA GLY A 12 -1.409 -2.486 0.507 1.00 0.00 C ATOM 180 C GLY A 12 -1.117 -3.940 0.926 1.00 0.00 C ATOM 181 O GLY A 12 -0.514 -4.163 1.962 1.00 0.00 O ATOM 0 H GLY A 12 -3.527 -2.744 0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.637 -2.141 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.369 -1.838 1.382 1.00 0.00 H new ATOM 185 N LYS A 13 -1.526 -4.924 0.131 1.00 0.00 N ATOM 186 CA LYS A 13 -1.253 -6.372 0.487 1.00 0.00 C ATOM 187 C LYS A 13 -1.272 -7.311 -0.755 1.00 0.00 C ATOM 188 O LYS A 13 -0.510 -8.258 -0.812 1.00 0.00 O ATOM 189 CB LYS A 13 -2.321 -6.751 1.551 1.00 0.00 C ATOM 190 CG LYS A 13 -3.564 -7.433 0.943 1.00 0.00 C ATOM 191 CD LYS A 13 -4.477 -6.389 0.285 1.00 0.00 C ATOM 192 CE LYS A 13 -5.772 -6.255 1.091 1.00 0.00 C ATOM 193 NZ LYS A 13 -6.890 -6.343 0.100 1.00 0.00 N ATOM 0 H LYS A 13 -2.034 -4.786 -0.743 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.246 -6.496 0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.872 -7.418 2.287 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.631 -5.851 2.083 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.256 -8.174 0.205 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.111 -7.966 1.720 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.968 -5.427 0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.704 -6.684 -0.740 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.850 -7.046 1.837 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.801 -5.307 1.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.800 -6.240 0.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.790 -5.584 -0.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.858 -7.266 -0.379 1.00 0.00 H new ATOM 207 N HIS A 14 -2.147 -7.063 -1.721 1.00 0.00 N ATOM 208 CA HIS A 14 -2.256 -7.937 -2.961 1.00 0.00 C ATOM 209 C HIS A 14 -0.890 -8.200 -3.641 1.00 0.00 C ATOM 210 O HIS A 14 -0.610 -9.308 -4.057 1.00 0.00 O ATOM 211 CB HIS A 14 -3.234 -7.216 -3.941 1.00 0.00 C ATOM 212 CG HIS A 14 -2.855 -5.755 -4.134 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.969 -5.333 -5.116 1.00 0.00 N ATOM 214 CD2 HIS A 14 -3.191 -4.625 -3.431 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.801 -4.006 -4.964 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.525 -3.528 -3.957 1.00 0.00 N ATOM 0 H HIS A 14 -2.801 -6.280 -1.704 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.628 -8.921 -2.675 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.226 -7.725 -4.905 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.251 -7.281 -3.555 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.527 -5.920 -5.823 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.872 -4.595 -2.593 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.156 -3.403 -5.585 1.00 0.00 H new ATOM 224 N LEU A 15 -0.095 -7.161 -3.748 1.00 0.00 N ATOM 225 CA LEU A 15 1.286 -7.164 -4.391 1.00 0.00 C ATOM 226 C LEU A 15 1.965 -8.560 -4.418 1.00 0.00 C ATOM 227 O LEU A 15 2.034 -9.175 -5.470 1.00 0.00 O ATOM 228 CB LEU A 15 2.162 -6.173 -3.568 1.00 0.00 C ATOM 229 CG LEU A 15 1.409 -4.879 -3.195 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.731 -5.052 -1.834 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.393 -3.712 -3.112 1.00 0.00 C ATOM 0 H LEU A 15 -0.359 -6.242 -3.393 1.00 0.00 H new ATOM 0 HA LEU A 15 1.182 -6.872 -5.436 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.502 -6.666 -2.657 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.052 -5.917 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 15 0.659 -4.674 -3.959 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.200 -4.137 -1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.024 -5.880 -1.882 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.485 -5.262 -1.076 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.856 -2.801 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.144 -3.923 -2.351 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.881 -3.579 -4.077 1.00 0.00 H new ATOM 243 N ASN A 16 2.470 -9.054 -3.283 1.00 0.00 N ATOM 244 CA ASN A 16 3.158 -10.399 -3.252 1.00 0.00 C ATOM 245 C ASN A 16 3.424 -10.851 -1.793 1.00 0.00 C ATOM 246 O ASN A 16 2.737 -11.718 -1.283 1.00 0.00 O ATOM 247 CB ASN A 16 4.468 -10.195 -4.048 1.00 0.00 C ATOM 248 CG ASN A 16 5.320 -11.466 -4.011 1.00 0.00 C ATOM 249 OD1 ASN A 16 5.023 -12.435 -4.683 1.00 0.00 O ATOM 250 ND2 ASN A 16 6.374 -11.499 -3.249 1.00 0.00 N ATOM 0 H ASN A 16 2.430 -8.576 -2.383 1.00 0.00 H new ATOM 0 HA ASN A 16 2.549 -11.189 -3.691 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.236 -9.935 -5.081 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.030 -9.361 -3.628 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.952 -12.338 -3.215 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.622 -10.685 -2.686 1.00 0.00 H new ATOM 257 N SER A 17 4.415 -10.269 -1.140 1.00 0.00 N ATOM 258 CA SER A 17 4.771 -10.628 0.282 1.00 0.00 C ATOM 259 C SER A 17 5.655 -9.504 0.842 1.00 0.00 C ATOM 260 O SER A 17 5.268 -8.808 1.765 1.00 0.00 O ATOM 261 CB SER A 17 5.539 -11.961 0.210 1.00 0.00 C ATOM 262 OG SER A 17 4.649 -13.034 0.491 1.00 0.00 O ATOM 0 H SER A 17 5.006 -9.542 -1.545 1.00 0.00 H new ATOM 0 HA SER A 17 3.901 -10.736 0.930 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.978 -12.088 -0.780 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.361 -11.959 0.926 1.00 0.00 H new ATOM 0 HG SER A 17 3.809 -12.898 0.004 1.00 0.00 H new ATOM 268 N MET A 18 6.813 -9.292 0.234 1.00 0.00 N ATOM 269 CA MET A 18 7.715 -8.174 0.649 1.00 0.00 C ATOM 270 C MET A 18 7.314 -6.877 -0.095 1.00 0.00 C ATOM 271 O MET A 18 7.668 -5.794 0.336 1.00 0.00 O ATOM 272 CB MET A 18 9.131 -8.612 0.242 1.00 0.00 C ATOM 273 CG MET A 18 10.136 -8.155 1.302 1.00 0.00 C ATOM 274 SD MET A 18 11.136 -6.788 0.649 1.00 0.00 S ATOM 275 CE MET A 18 10.482 -5.469 1.706 1.00 0.00 C ATOM 0 H MET A 18 7.166 -9.857 -0.538 1.00 0.00 H new ATOM 0 HA MET A 18 7.653 -7.970 1.718 1.00 0.00 H new ATOM 0 HB2 MET A 18 9.170 -9.696 0.133 1.00 0.00 H new ATOM 0 HB3 MET A 18 9.390 -8.185 -0.727 1.00 0.00 H new ATOM 0 HG2 MET A 18 9.610 -7.836 2.202 1.00 0.00 H new ATOM 0 HG3 MET A 18 10.781 -8.986 1.588 1.00 0.00 H new ATOM 0 HE1 MET A 18 11.283 -4.774 1.958 1.00 0.00 H new ATOM 0 HE2 MET A 18 9.692 -4.936 1.176 1.00 0.00 H new ATOM 0 HE3 MET A 18 10.077 -5.903 2.620 1.00 0.00 H new ATOM 285 N GLU A 19 6.565 -6.980 -1.203 1.00 0.00 N ATOM 286 CA GLU A 19 6.131 -5.754 -1.964 1.00 0.00 C ATOM 287 C GLU A 19 5.273 -4.853 -1.065 1.00 0.00 C ATOM 288 O GLU A 19 5.526 -3.675 -0.978 1.00 0.00 O ATOM 289 CB GLU A 19 5.316 -6.261 -3.158 1.00 0.00 C ATOM 290 CG GLU A 19 6.233 -6.947 -4.182 1.00 0.00 C ATOM 291 CD GLU A 19 5.619 -6.824 -5.582 1.00 0.00 C ATOM 292 OE1 GLU A 19 4.718 -7.591 -5.887 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.058 -5.962 -6.326 1.00 0.00 O ATOM 0 H GLU A 19 6.244 -7.863 -1.599 1.00 0.00 H new ATOM 0 HA GLU A 19 6.984 -5.162 -2.295 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.555 -6.962 -2.815 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.793 -5.429 -3.629 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.222 -6.488 -4.165 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.365 -7.997 -3.922 1.00 0.00 H new ATOM 300 N ARG A 20 4.287 -5.406 -0.372 1.00 0.00 N ATOM 301 CA ARG A 20 3.438 -4.565 0.565 1.00 0.00 C ATOM 302 C ARG A 20 4.294 -4.019 1.729 1.00 0.00 C ATOM 303 O ARG A 20 4.044 -2.926 2.207 1.00 0.00 O ATOM 304 CB ARG A 20 2.290 -5.449 1.115 1.00 0.00 C ATOM 305 CG ARG A 20 2.791 -6.811 1.626 1.00 0.00 C ATOM 306 CD ARG A 20 2.348 -7.909 0.650 1.00 0.00 C ATOM 307 NE ARG A 20 1.289 -8.678 1.375 1.00 0.00 N ATOM 308 CZ ARG A 20 1.329 -9.987 1.410 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.021 -10.595 2.350 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.673 -10.685 0.510 1.00 0.00 N ATOM 0 H ARG A 20 4.034 -6.393 -0.413 1.00 0.00 H new ATOM 0 HA ARG A 20 3.027 -3.714 0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.787 -4.923 1.926 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.550 -5.608 0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.877 -6.803 1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.392 -7.009 2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.960 -7.481 -0.274 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.184 -8.553 0.376 1.00 0.00 H new ATOM 0 HE ARG A 20 0.532 -8.181 1.844 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.524 -10.047 3.048 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.054 -11.614 2.380 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.135 -10.207 -0.213 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.702 -11.704 0.534 1.00 0.00 H new ATOM 324 N VAL A 21 5.310 -4.768 2.170 1.00 0.00 N ATOM 325 CA VAL A 21 6.203 -4.294 3.293 1.00 0.00 C ATOM 326 C VAL A 21 6.914 -2.991 2.876 1.00 0.00 C ATOM 327 O VAL A 21 6.914 -2.033 3.623 1.00 0.00 O ATOM 328 CB VAL A 21 7.223 -5.432 3.555 1.00 0.00 C ATOM 329 CG1 VAL A 21 8.282 -4.973 4.569 1.00 0.00 C ATOM 330 CG2 VAL A 21 6.498 -6.664 4.118 1.00 0.00 C ATOM 0 H VAL A 21 5.551 -5.685 1.794 1.00 0.00 H new ATOM 0 HA VAL A 21 5.637 -4.077 4.199 1.00 0.00 H new ATOM 0 HB VAL A 21 7.707 -5.686 2.612 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.992 -5.781 4.744 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.810 -4.105 4.175 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.796 -4.707 5.508 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.220 -7.460 4.300 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.006 -6.400 5.054 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.753 -7.007 3.400 1.00 0.00 H new ATOM 340 N GLU A 22 7.491 -2.944 1.683 1.00 0.00 N ATOM 341 CA GLU A 22 8.172 -1.680 1.219 1.00 0.00 C ATOM 342 C GLU A 22 7.132 -0.659 0.702 1.00 0.00 C ATOM 343 O GLU A 22 7.309 0.528 0.869 1.00 0.00 O ATOM 344 CB GLU A 22 9.187 -2.090 0.122 1.00 0.00 C ATOM 345 CG GLU A 22 8.480 -2.626 -1.137 1.00 0.00 C ATOM 346 CD GLU A 22 9.444 -3.499 -1.948 1.00 0.00 C ATOM 347 OE1 GLU A 22 10.135 -2.956 -2.795 1.00 0.00 O ATOM 348 OE2 GLU A 22 9.469 -4.697 -1.714 1.00 0.00 O ATOM 0 H GLU A 22 7.518 -3.719 1.020 1.00 0.00 H new ATOM 0 HA GLU A 22 8.695 -1.187 2.038 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.802 -1.230 -0.144 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.859 -2.853 0.515 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.603 -3.207 -0.852 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.128 -1.795 -1.748 1.00 0.00 H new ATOM 355 N TRP A 23 6.046 -1.114 0.095 1.00 0.00 N ATOM 356 CA TRP A 23 4.988 -0.202 -0.424 1.00 0.00 C ATOM 357 C TRP A 23 4.336 0.626 0.701 1.00 0.00 C ATOM 358 O TRP A 23 3.986 1.767 0.474 1.00 0.00 O ATOM 359 CB TRP A 23 4.013 -1.172 -1.096 1.00 0.00 C ATOM 360 CG TRP A 23 2.979 -0.451 -1.849 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.017 -0.191 -3.156 1.00 0.00 C ATOM 362 CD2 TRP A 23 1.754 0.077 -1.345 1.00 0.00 C ATOM 363 NE1 TRP A 23 1.854 0.486 -3.503 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.037 0.672 -2.397 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.223 0.084 -0.068 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -0.206 1.267 -2.175 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -0.022 0.676 0.176 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.741 1.268 -0.879 1.00 0.00 C ATOM 0 H TRP A 23 5.857 -2.104 -0.059 1.00 0.00 H new ATOM 0 HA TRP A 23 5.363 0.558 -1.109 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.560 -1.834 -1.767 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.543 -1.801 -0.340 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.816 -0.461 -3.831 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.631 0.804 -4.446 1.00 0.00 H new ATOM 0 HE3 TRP A 23 1.771 -0.369 0.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.749 1.721 -2.991 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.431 0.678 1.175 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -1.703 1.722 -0.691 1.00 0.00 H new ATOM 379 N LEU A 24 4.195 0.089 1.904 1.00 0.00 N ATOM 380 CA LEU A 24 3.584 0.899 3.022 1.00 0.00 C ATOM 381 C LEU A 24 4.542 2.027 3.510 1.00 0.00 C ATOM 382 O LEU A 24 4.114 2.904 4.243 1.00 0.00 O ATOM 383 CB LEU A 24 3.248 -0.100 4.161 1.00 0.00 C ATOM 384 CG LEU A 24 4.518 -0.579 4.899 1.00 0.00 C ATOM 385 CD1 LEU A 24 4.776 0.295 6.135 1.00 0.00 C ATOM 386 CD2 LEU A 24 4.330 -2.034 5.349 1.00 0.00 C ATOM 0 H LEU A 24 4.472 -0.860 2.155 1.00 0.00 H new ATOM 0 HA LEU A 24 2.685 1.410 2.679 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.572 0.374 4.872 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.723 -0.960 3.746 1.00 0.00 H new ATOM 0 HG LEU A 24 5.368 -0.504 4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.674 -0.053 6.646 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.913 1.331 5.826 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.924 0.228 6.812 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.226 -2.372 5.870 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.474 -2.100 6.020 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.157 -2.665 4.477 1.00 0.00 H new ATOM 398 N ARG A 25 5.820 2.016 3.112 1.00 0.00 N ATOM 399 CA ARG A 25 6.775 3.093 3.567 1.00 0.00 C ATOM 400 C ARG A 25 7.232 4.010 2.416 1.00 0.00 C ATOM 401 O ARG A 25 7.180 5.222 2.557 1.00 0.00 O ATOM 402 CB ARG A 25 8.010 2.419 4.224 1.00 0.00 C ATOM 403 CG ARG A 25 8.481 1.148 3.497 1.00 0.00 C ATOM 404 CD ARG A 25 9.688 0.552 4.242 1.00 0.00 C ATOM 405 NE ARG A 25 9.351 -0.889 4.454 1.00 0.00 N ATOM 406 CZ ARG A 25 10.275 -1.818 4.333 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.907 -1.982 3.188 1.00 0.00 N ATOM 408 NH2 ARG A 25 10.563 -2.587 5.361 1.00 0.00 N ATOM 0 H ARG A 25 6.228 1.311 2.498 1.00 0.00 H new ATOM 0 HA ARG A 25 6.249 3.725 4.283 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.831 3.135 4.253 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.769 2.168 5.257 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.671 0.420 3.452 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.754 1.384 2.469 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.602 0.660 3.659 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.854 1.061 5.192 1.00 0.00 H new ATOM 0 HE ARG A 25 8.396 -1.154 4.695 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.681 -1.387 2.391 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.623 -2.704 3.099 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.071 -2.461 6.246 1.00 0.00 H new ATOM 0 HH22 ARG A 25 11.278 -3.309 5.273 1.00 0.00 H new ATOM 422 N LYS A 26 7.703 3.463 1.299 1.00 0.00 N ATOM 423 CA LYS A 26 8.193 4.357 0.175 1.00 0.00 C ATOM 424 C LYS A 26 7.070 4.899 -0.741 1.00 0.00 C ATOM 425 O LYS A 26 7.357 5.684 -1.627 1.00 0.00 O ATOM 426 CB LYS A 26 9.310 3.603 -0.615 1.00 0.00 C ATOM 427 CG LYS A 26 8.901 2.199 -1.095 1.00 0.00 C ATOM 428 CD LYS A 26 7.535 2.253 -1.765 1.00 0.00 C ATOM 429 CE LYS A 26 7.327 1.019 -2.651 1.00 0.00 C ATOM 430 NZ LYS A 26 6.099 1.304 -3.457 1.00 0.00 N ATOM 0 H LYS A 26 7.768 2.461 1.121 1.00 0.00 H new ATOM 0 HA LYS A 26 8.610 5.259 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.596 4.202 -1.480 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.193 3.516 0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.643 1.815 -1.795 1.00 0.00 H new ATOM 0 HG3 LYS A 26 8.873 1.511 -0.250 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.753 2.301 -1.008 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.453 3.159 -2.366 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.189 0.850 -3.296 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.200 0.120 -2.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.360 0.611 -3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.756 2.262 -3.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.325 1.238 -4.470 1.00 0.00 H new ATOM 444 N LYS A 27 5.806 4.517 -0.538 1.00 0.00 N ATOM 445 CA LYS A 27 4.693 5.053 -1.400 1.00 0.00 C ATOM 446 C LYS A 27 4.646 6.580 -1.331 1.00 0.00 C ATOM 447 O LYS A 27 4.714 7.249 -2.349 1.00 0.00 O ATOM 448 CB LYS A 27 3.393 4.480 -0.822 1.00 0.00 C ATOM 449 CG LYS A 27 2.819 3.496 -1.822 1.00 0.00 C ATOM 450 CD LYS A 27 1.550 4.066 -2.487 1.00 0.00 C ATOM 451 CE LYS A 27 1.852 5.402 -3.201 1.00 0.00 C ATOM 452 NZ LYS A 27 2.595 5.052 -4.454 1.00 0.00 N ATOM 0 H LYS A 27 5.511 3.861 0.185 1.00 0.00 H new ATOM 0 HA LYS A 27 4.839 4.771 -2.443 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.587 3.985 0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.680 5.281 -0.625 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.564 3.270 -2.585 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.582 2.558 -1.320 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.157 3.346 -3.205 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.777 4.219 -1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.930 5.936 -3.432 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.449 6.056 -2.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.480 5.597 -4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.814 4.035 -4.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.008 5.281 -5.281 1.00 0.00 H new ATOM 466 N LEU A 28 4.530 7.119 -0.129 1.00 0.00 N ATOM 467 CA LEU A 28 4.477 8.609 0.046 1.00 0.00 C ATOM 468 C LEU A 28 5.780 9.279 -0.458 1.00 0.00 C ATOM 469 O LEU A 28 5.740 10.378 -0.984 1.00 0.00 O ATOM 470 CB LEU A 28 4.249 8.875 1.557 1.00 0.00 C ATOM 471 CG LEU A 28 5.393 8.288 2.421 1.00 0.00 C ATOM 472 CD1 LEU A 28 6.295 9.417 2.932 1.00 0.00 C ATOM 473 CD2 LEU A 28 4.798 7.532 3.615 1.00 0.00 C ATOM 0 H LEU A 28 4.470 6.585 0.738 1.00 0.00 H new ATOM 0 HA LEU A 28 3.668 9.040 -0.544 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.176 9.949 1.731 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.299 8.437 1.864 1.00 0.00 H new ATOM 0 HG LEU A 28 5.984 7.604 1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.097 8.996 3.539 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.724 9.952 2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.707 10.107 3.537 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.604 7.119 4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.202 8.217 4.219 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.165 6.722 3.254 1.00 0.00 H new ATOM 485 N GLN A 29 6.923 8.607 -0.324 1.00 0.00 N ATOM 486 CA GLN A 29 8.229 9.177 -0.821 1.00 0.00 C ATOM 487 C GLN A 29 8.220 9.228 -2.363 1.00 0.00 C ATOM 488 O GLN A 29 8.684 10.187 -2.956 1.00 0.00 O ATOM 489 CB GLN A 29 9.328 8.219 -0.325 1.00 0.00 C ATOM 490 CG GLN A 29 9.528 8.383 1.188 1.00 0.00 C ATOM 491 CD GLN A 29 10.466 7.285 1.707 1.00 0.00 C ATOM 492 OE1 GLN A 29 11.658 7.328 1.471 1.00 0.00 O ATOM 493 NE2 GLN A 29 9.979 6.295 2.410 1.00 0.00 N ATOM 0 H GLN A 29 6.999 7.687 0.110 1.00 0.00 H new ATOM 0 HA GLN A 29 8.394 10.191 -0.456 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.054 7.189 -0.554 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.263 8.424 -0.847 1.00 0.00 H new ATOM 0 HG2 GLN A 29 9.947 9.365 1.405 1.00 0.00 H new ATOM 0 HG3 GLN A 29 8.567 8.326 1.700 1.00 0.00 H new ATOM 0 HE21 GLN A 29 8.980 6.255 2.610 1.00 0.00 H new ATOM 0 HE22 GLN A 29 10.599 5.563 2.758 1.00 0.00 H new ATOM 502 N ASP A 30 7.669 8.203 -3.002 1.00 0.00 N ATOM 503 CA ASP A 30 7.586 8.164 -4.503 1.00 0.00 C ATOM 504 C ASP A 30 6.447 9.092 -4.988 1.00 0.00 C ATOM 505 O ASP A 30 5.451 9.279 -4.302 1.00 0.00 O ATOM 506 CB ASP A 30 7.326 6.666 -4.851 1.00 0.00 C ATOM 507 CG ASP A 30 6.332 6.503 -6.018 1.00 0.00 C ATOM 508 OD1 ASP A 30 6.760 6.597 -7.158 1.00 0.00 O ATOM 509 OD2 ASP A 30 5.160 6.295 -5.745 1.00 0.00 O ATOM 0 H ASP A 30 7.272 7.387 -2.536 1.00 0.00 H new ATOM 0 HA ASP A 30 8.490 8.521 -4.995 1.00 0.00 H new ATOM 0 HB2 ASP A 30 8.270 6.186 -5.110 1.00 0.00 H new ATOM 0 HB3 ASP A 30 6.938 6.152 -3.971 1.00 0.00 H new ATOM 514 N VAL A 31 6.592 9.654 -6.175 1.00 0.00 N ATOM 515 CA VAL A 31 5.524 10.562 -6.737 1.00 0.00 C ATOM 516 C VAL A 31 4.279 9.749 -7.190 1.00 0.00 C ATOM 517 O VAL A 31 4.438 8.634 -7.675 1.00 0.00 O ATOM 518 CB VAL A 31 6.190 11.330 -7.914 1.00 0.00 C ATOM 519 CG1 VAL A 31 6.455 10.408 -9.119 1.00 0.00 C ATOM 520 CG2 VAL A 31 5.282 12.486 -8.351 1.00 0.00 C ATOM 521 OXT VAL A 31 3.184 10.260 -7.031 1.00 0.00 O ATOM 0 H VAL A 31 7.404 9.523 -6.779 1.00 0.00 H new ATOM 0 HA VAL A 31 5.153 11.261 -5.987 1.00 0.00 H new ATOM 0 HB VAL A 31 7.148 11.713 -7.563 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.921 10.981 -9.920 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.120 9.598 -8.818 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.512 9.991 -9.472 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.749 13.024 -9.176 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.319 12.090 -8.675 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.131 13.167 -7.513 1.00 0.00 H new TER 531 VAL A 31