USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=7 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 9 HIS : no HD1:sc= -0.92 K(o=-0.011,f=-1.6!) USER MOD Set 1.2: A 13 LYS NZ :NH3+ 169:sc= 0.534 (180deg=-0.13) USER MOD Set 1.3: A 16 ASN : amide:sc= 0.374 K(o=-0.011,f=-5.1!) USER MOD Single : A 1 SER N :NH3+ -108:sc= 0.22 (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 : amide:sc= 0.574 K(o=0.57,f=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.866 X(o=-0.87,f=-0.98) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 17 SER OG : rot 38:sc= 0.199 USER MOD Single : A 18 MET CE :methyl 171:sc= 0 (180deg=-0.173) USER MOD Single : A 26 LYS NZ :NH3+ 151:sc= 0.478 (180deg=0.0627) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 0.746 K(o=0.75,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.633 11.939 -1.731 1.00 0.00 N ATOM 2 CA SER A 1 20.325 10.975 -2.646 1.00 0.00 C ATOM 3 C SER A 1 20.424 9.594 -1.963 1.00 0.00 C ATOM 4 O SER A 1 21.444 9.239 -1.388 1.00 0.00 O ATOM 5 CB SER A 1 21.727 11.503 -3.001 1.00 0.00 C ATOM 6 OG SER A 1 21.601 12.701 -3.759 1.00 0.00 O ATOM 0 H1 SER A 1 18.680 12.140 -2.095 1.00 0.00 H new ATOM 0 H2 SER A 1 19.560 11.524 -0.780 1.00 0.00 H new ATOM 0 H3 SER A 1 20.178 12.823 -1.682 1.00 0.00 H new ATOM 0 HA SER A 1 19.751 10.872 -3.567 1.00 0.00 H new ATOM 0 HB2 SER A 1 22.298 11.693 -2.092 1.00 0.00 H new ATOM 0 HB3 SER A 1 22.276 10.754 -3.572 1.00 0.00 H new ATOM 0 HG SER A 1 22.492 13.040 -3.985 1.00 0.00 H new ATOM 14 N VAL A 2 19.352 8.823 -2.022 1.00 0.00 N ATOM 15 CA VAL A 2 19.328 7.455 -1.385 1.00 0.00 C ATOM 16 C VAL A 2 18.128 6.631 -1.926 1.00 0.00 C ATOM 17 O VAL A 2 18.297 5.487 -2.311 1.00 0.00 O ATOM 18 CB VAL A 2 19.275 7.585 0.168 1.00 0.00 C ATOM 19 CG1 VAL A 2 18.040 8.378 0.629 1.00 0.00 C ATOM 20 CG2 VAL A 2 19.248 6.191 0.810 1.00 0.00 C ATOM 0 H VAL A 2 18.485 9.087 -2.489 1.00 0.00 H new ATOM 0 HA VAL A 2 20.243 6.924 -1.646 1.00 0.00 H new ATOM 0 HB VAL A 2 20.168 8.125 0.484 1.00 0.00 H new ATOM 0 HG11 VAL A 2 18.038 8.448 1.717 1.00 0.00 H new ATOM 0 HG12 VAL A 2 18.071 9.380 0.201 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.136 7.869 0.296 1.00 0.00 H new ATOM 0 HG21 VAL A 2 19.211 6.291 1.895 1.00 0.00 H new ATOM 0 HG22 VAL A 2 18.368 5.649 0.465 1.00 0.00 H new ATOM 0 HG23 VAL A 2 20.146 5.642 0.526 1.00 0.00 H new ATOM 30 N SER A 3 16.934 7.210 -1.965 1.00 0.00 N ATOM 31 CA SER A 3 15.730 6.483 -2.487 1.00 0.00 C ATOM 32 C SER A 3 14.830 7.487 -3.239 1.00 0.00 C ATOM 33 O SER A 3 13.790 7.906 -2.748 1.00 0.00 O ATOM 34 CB SER A 3 14.973 5.835 -1.314 1.00 0.00 C ATOM 35 OG SER A 3 13.997 4.933 -1.823 1.00 0.00 O ATOM 0 H SER A 3 16.751 8.164 -1.653 1.00 0.00 H new ATOM 0 HA SER A 3 16.031 5.694 -3.176 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.670 5.305 -0.665 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.493 6.603 -0.707 1.00 0.00 H new ATOM 0 HG SER A 3 13.515 4.518 -1.078 1.00 0.00 H new ATOM 41 N GLU A 4 15.241 7.875 -4.432 1.00 0.00 N ATOM 42 CA GLU A 4 14.446 8.852 -5.253 1.00 0.00 C ATOM 43 C GLU A 4 14.173 8.255 -6.656 1.00 0.00 C ATOM 44 O GLU A 4 14.176 8.960 -7.656 1.00 0.00 O ATOM 45 CB GLU A 4 15.237 10.169 -5.370 1.00 0.00 C ATOM 46 CG GLU A 4 15.159 10.950 -4.046 1.00 0.00 C ATOM 47 CD GLU A 4 16.527 10.944 -3.349 1.00 0.00 C ATOM 48 OE1 GLU A 4 17.378 11.721 -3.746 1.00 0.00 O ATOM 49 OE2 GLU A 4 16.698 10.166 -2.425 1.00 0.00 O ATOM 0 H GLU A 4 16.102 7.552 -4.874 1.00 0.00 H new ATOM 0 HA GLU A 4 13.489 9.051 -4.771 1.00 0.00 H new ATOM 0 HB2 GLU A 4 16.278 9.957 -5.616 1.00 0.00 H new ATOM 0 HB3 GLU A 4 14.834 10.774 -6.183 1.00 0.00 H new ATOM 0 HG2 GLU A 4 14.844 11.976 -4.238 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.408 10.503 -3.395 1.00 0.00 H new ATOM 56 N ILE A 5 13.919 6.955 -6.729 1.00 0.00 N ATOM 57 CA ILE A 5 13.625 6.294 -8.055 1.00 0.00 C ATOM 58 C ILE A 5 12.209 6.686 -8.528 1.00 0.00 C ATOM 59 O ILE A 5 12.019 6.967 -9.695 1.00 0.00 O ATOM 60 CB ILE A 5 13.765 4.749 -7.964 1.00 0.00 C ATOM 61 CG1 ILE A 5 12.991 4.179 -6.752 1.00 0.00 C ATOM 62 CG2 ILE A 5 15.251 4.388 -7.835 1.00 0.00 C ATOM 63 CD1 ILE A 5 12.941 2.648 -6.826 1.00 0.00 C ATOM 0 H ILE A 5 13.903 6.326 -5.926 1.00 0.00 H new ATOM 0 HA ILE A 5 14.357 6.644 -8.783 1.00 0.00 H new ATOM 0 HB ILE A 5 13.342 4.312 -8.869 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.473 4.490 -5.825 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.979 4.583 -6.736 1.00 0.00 H new ATOM 0 HG21 ILE A 5 15.358 3.305 -7.771 1.00 0.00 H new ATOM 0 HG22 ILE A 5 15.792 4.755 -8.708 1.00 0.00 H new ATOM 0 HG23 ILE A 5 15.660 4.847 -6.935 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.394 2.260 -5.967 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.438 2.344 -7.744 1.00 0.00 H new ATOM 0 HD13 ILE A 5 13.956 2.250 -6.819 1.00 0.00 H new ATOM 75 N GLN A 6 11.237 6.739 -7.610 1.00 0.00 N ATOM 76 CA GLN A 6 9.812 7.145 -7.933 1.00 0.00 C ATOM 77 C GLN A 6 9.144 6.181 -8.947 1.00 0.00 C ATOM 78 O GLN A 6 8.341 5.351 -8.555 1.00 0.00 O ATOM 79 CB GLN A 6 9.779 8.596 -8.461 1.00 0.00 C ATOM 80 CG GLN A 6 10.176 9.570 -7.340 1.00 0.00 C ATOM 81 CD GLN A 6 10.756 10.852 -7.951 1.00 0.00 C ATOM 82 OE1 GLN A 6 10.053 11.826 -8.119 1.00 0.00 O ATOM 83 NE2 GLN A 6 12.016 10.895 -8.292 1.00 0.00 N ATOM 0 H GLN A 6 11.385 6.510 -6.627 1.00 0.00 H new ATOM 0 HA GLN A 6 9.237 7.086 -7.009 1.00 0.00 H new ATOM 0 HB2 GLN A 6 10.462 8.701 -9.304 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.781 8.836 -8.827 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.307 9.809 -6.727 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.911 9.104 -6.683 1.00 0.00 H new ATOM 0 HE21 GLN A 6 12.610 10.078 -8.152 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.406 11.746 -8.698 1.00 0.00 H new ATOM 92 N LEU A 7 9.462 6.291 -10.235 1.00 0.00 N ATOM 93 CA LEU A 7 8.849 5.398 -11.285 1.00 0.00 C ATOM 94 C LEU A 7 9.168 3.922 -10.983 1.00 0.00 C ATOM 95 O LEU A 7 8.264 3.114 -10.884 1.00 0.00 O ATOM 96 CB LEU A 7 9.402 5.776 -12.674 1.00 0.00 C ATOM 97 CG LEU A 7 8.378 5.434 -13.768 1.00 0.00 C ATOM 98 CD1 LEU A 7 8.589 6.357 -14.972 1.00 0.00 C ATOM 99 CD2 LEU A 7 8.556 3.976 -14.213 1.00 0.00 C ATOM 0 H LEU A 7 10.129 6.972 -10.600 1.00 0.00 H new ATOM 0 HA LEU A 7 7.767 5.533 -11.275 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.633 6.841 -12.703 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.334 5.242 -12.859 1.00 0.00 H new ATOM 0 HG LEU A 7 7.373 5.570 -13.370 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.863 6.115 -15.748 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.457 7.394 -14.663 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.597 6.220 -15.363 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.827 3.741 -14.988 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.563 3.836 -14.607 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.405 3.314 -13.360 1.00 0.00 H new ATOM 111 N MET A 8 10.442 3.577 -10.824 1.00 0.00 N ATOM 112 CA MET A 8 10.836 2.152 -10.514 1.00 0.00 C ATOM 113 C MET A 8 10.185 1.686 -9.194 1.00 0.00 C ATOM 114 O MET A 8 9.802 0.533 -9.073 1.00 0.00 O ATOM 115 CB MET A 8 12.364 2.042 -10.398 1.00 0.00 C ATOM 116 CG MET A 8 12.980 1.909 -11.794 1.00 0.00 C ATOM 117 SD MET A 8 14.783 2.014 -11.668 1.00 0.00 S ATOM 118 CE MET A 8 15.172 0.510 -12.597 1.00 0.00 C ATOM 0 H MET A 8 11.224 4.227 -10.897 1.00 0.00 H new ATOM 0 HA MET A 8 10.487 1.514 -11.326 1.00 0.00 H new ATOM 0 HB2 MET A 8 12.764 2.923 -9.896 1.00 0.00 H new ATOM 0 HB3 MET A 8 12.631 1.179 -9.789 1.00 0.00 H new ATOM 0 HG2 MET A 8 12.690 0.959 -12.242 1.00 0.00 H new ATOM 0 HG3 MET A 8 12.603 2.697 -12.446 1.00 0.00 H new ATOM 0 HE1 MET A 8 16.253 0.380 -12.642 1.00 0.00 H new ATOM 0 HE2 MET A 8 14.723 -0.351 -12.101 1.00 0.00 H new ATOM 0 HE3 MET A 8 14.774 0.594 -13.608 1.00 0.00 H new ATOM 128 N HIS A 9 10.044 2.576 -8.215 1.00 0.00 N ATOM 129 CA HIS A 9 9.398 2.197 -6.911 1.00 0.00 C ATOM 130 C HIS A 9 7.915 1.856 -7.151 1.00 0.00 C ATOM 131 O HIS A 9 7.439 0.846 -6.677 1.00 0.00 O ATOM 132 CB HIS A 9 9.495 3.367 -5.912 1.00 0.00 C ATOM 133 CG HIS A 9 9.342 2.855 -4.500 1.00 0.00 C ATOM 134 ND1 HIS A 9 8.158 2.301 -4.030 1.00 0.00 N ATOM 135 CD2 HIS A 9 10.222 2.801 -3.448 1.00 0.00 C ATOM 136 CE1 HIS A 9 8.358 1.941 -2.749 1.00 0.00 C ATOM 137 NE2 HIS A 9 9.599 2.224 -2.345 1.00 0.00 N ATOM 0 H HIS A 9 10.352 3.547 -8.272 1.00 0.00 H new ATOM 0 HA HIS A 9 9.914 1.330 -6.499 1.00 0.00 H new ATOM 0 HB2 HIS A 9 10.455 3.872 -6.023 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.721 4.104 -6.126 1.00 0.00 H new ATOM 0 HD2 HIS A 9 11.243 3.153 -3.472 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.607 1.480 -2.124 1.00 0.00 H new ATOM 0 HE2 HIS A 9 10.004 2.054 -1.424 1.00 0.00 H new ATOM 145 N ASN A 10 7.197 2.700 -7.880 1.00 0.00 N ATOM 146 CA ASN A 10 5.736 2.455 -8.157 1.00 0.00 C ATOM 147 C ASN A 10 5.513 1.579 -9.424 1.00 0.00 C ATOM 148 O ASN A 10 4.397 1.498 -9.918 1.00 0.00 O ATOM 149 CB ASN A 10 5.039 3.815 -8.349 1.00 0.00 C ATOM 150 CG ASN A 10 4.834 4.497 -6.990 1.00 0.00 C ATOM 151 OD1 ASN A 10 5.764 5.033 -6.421 1.00 0.00 O ATOM 152 ND2 ASN A 10 3.648 4.501 -6.442 1.00 0.00 N ATOM 0 H ASN A 10 7.569 3.554 -8.296 1.00 0.00 H new ATOM 0 HA ASN A 10 5.317 1.913 -7.309 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.640 4.452 -8.998 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.078 3.674 -8.843 1.00 0.00 H new ATOM 0 HD21 ASN A 10 3.505 4.953 -5.539 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.865 4.052 -6.917 1.00 0.00 H new ATOM 159 N LEU A 11 6.539 0.911 -9.948 1.00 0.00 N ATOM 160 CA LEU A 11 6.356 0.046 -11.167 1.00 0.00 C ATOM 161 C LEU A 11 6.182 -1.433 -10.736 1.00 0.00 C ATOM 162 O LEU A 11 6.881 -2.319 -11.211 1.00 0.00 O ATOM 163 CB LEU A 11 7.585 0.212 -12.087 1.00 0.00 C ATOM 164 CG LEU A 11 7.239 -0.218 -13.522 1.00 0.00 C ATOM 165 CD1 LEU A 11 6.539 0.930 -14.257 1.00 0.00 C ATOM 166 CD2 LEU A 11 8.528 -0.586 -14.264 1.00 0.00 C ATOM 0 H LEU A 11 7.489 0.933 -9.578 1.00 0.00 H new ATOM 0 HA LEU A 11 5.462 0.348 -11.713 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.915 1.251 -12.081 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.414 -0.388 -11.710 1.00 0.00 H new ATOM 0 HG LEU A 11 6.573 -1.080 -13.489 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.297 0.618 -15.273 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.622 1.194 -13.730 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.199 1.796 -14.291 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.287 -0.892 -15.282 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.191 0.279 -14.292 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.024 -1.407 -13.746 1.00 0.00 H new ATOM 178 N GLY A 12 5.246 -1.700 -9.831 1.00 0.00 N ATOM 179 CA GLY A 12 5.006 -3.100 -9.344 1.00 0.00 C ATOM 180 C GLY A 12 6.109 -3.483 -8.350 1.00 0.00 C ATOM 181 O GLY A 12 5.924 -3.365 -7.154 1.00 0.00 O ATOM 0 H GLY A 12 4.639 -0.996 -9.412 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.029 -3.169 -8.866 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.000 -3.794 -10.184 1.00 0.00 H new ATOM 185 N LYS A 13 7.255 -3.920 -8.861 1.00 0.00 N ATOM 186 CA LYS A 13 8.436 -4.315 -8.011 1.00 0.00 C ATOM 187 C LYS A 13 8.035 -5.402 -6.971 1.00 0.00 C ATOM 188 O LYS A 13 8.036 -6.576 -7.301 1.00 0.00 O ATOM 189 CB LYS A 13 9.035 -3.049 -7.352 1.00 0.00 C ATOM 190 CG LYS A 13 10.410 -3.367 -6.739 1.00 0.00 C ATOM 191 CD LYS A 13 10.421 -2.995 -5.250 1.00 0.00 C ATOM 192 CE LYS A 13 10.694 -1.492 -5.081 1.00 0.00 C ATOM 193 NZ LYS A 13 9.416 -0.762 -4.825 1.00 0.00 N ATOM 0 H LYS A 13 7.418 -4.020 -9.863 1.00 0.00 H new ATOM 0 HA LYS A 13 9.207 -4.765 -8.636 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.134 -2.257 -8.094 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.361 -2.679 -6.579 1.00 0.00 H new ATOM 0 HG2 LYS A 13 10.634 -4.427 -6.859 1.00 0.00 H new ATOM 0 HG3 LYS A 13 11.188 -2.815 -7.266 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.464 -3.251 -4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 13 11.185 -3.572 -4.729 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.385 -1.331 -4.254 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.173 -1.099 -5.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.626 0.213 -4.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.846 -0.745 -5.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.885 -1.245 -4.073 1.00 0.00 H new ATOM 207 N HIS A 14 7.698 -5.034 -5.738 1.00 0.00 N ATOM 208 CA HIS A 14 7.304 -6.054 -4.700 1.00 0.00 C ATOM 209 C HIS A 14 6.125 -5.554 -3.818 1.00 0.00 C ATOM 210 O HIS A 14 5.818 -6.178 -2.812 1.00 0.00 O ATOM 211 CB HIS A 14 8.529 -6.337 -3.807 1.00 0.00 C ATOM 212 CG HIS A 14 9.072 -7.709 -4.104 1.00 0.00 C ATOM 213 ND1 HIS A 14 9.804 -7.984 -5.249 1.00 0.00 N ATOM 214 CD2 HIS A 14 8.997 -8.892 -3.413 1.00 0.00 C ATOM 215 CE1 HIS A 14 10.137 -9.286 -5.212 1.00 0.00 C ATOM 216 NE2 HIS A 14 9.671 -9.887 -4.114 1.00 0.00 N ATOM 0 H HIS A 14 7.681 -4.067 -5.412 1.00 0.00 H new ATOM 0 HA HIS A 14 6.973 -6.959 -5.209 1.00 0.00 H new ATOM 0 HB2 HIS A 14 9.299 -5.586 -3.982 1.00 0.00 H new ATOM 0 HB3 HIS A 14 8.248 -6.267 -2.756 1.00 0.00 H new ATOM 0 HD2 HIS A 14 8.492 -9.030 -2.469 1.00 0.00 H new ATOM 0 HE1 HIS A 14 10.712 -9.786 -5.978 1.00 0.00 H new ATOM 0 HE2 HIS A 14 9.785 -10.865 -3.847 1.00 0.00 H new ATOM 224 N LEU A 15 5.466 -4.445 -4.177 1.00 0.00 N ATOM 225 CA LEU A 15 4.322 -3.887 -3.369 1.00 0.00 C ATOM 226 C LEU A 15 4.759 -3.708 -1.904 1.00 0.00 C ATOM 227 O LEU A 15 4.274 -4.359 -0.990 1.00 0.00 O ATOM 228 CB LEU A 15 3.087 -4.791 -3.514 1.00 0.00 C ATOM 229 CG LEU A 15 2.124 -4.168 -4.539 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.814 -4.020 -5.905 1.00 0.00 C ATOM 231 CD2 LEU A 15 0.900 -5.068 -4.689 1.00 0.00 C ATOM 0 H LEU A 15 5.687 -3.904 -5.013 1.00 0.00 H new ATOM 0 HA LEU A 15 4.042 -2.903 -3.745 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.387 -5.788 -3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.589 -4.905 -2.551 1.00 0.00 H new ATOM 0 HG LEU A 15 1.824 -3.181 -4.187 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.118 -3.578 -6.618 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.688 -3.376 -5.803 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.126 -5.001 -6.263 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.214 -4.631 -5.415 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.213 -6.054 -5.033 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.398 -5.163 -3.726 1.00 0.00 H new ATOM 243 N ASN A 16 5.707 -2.821 -1.712 1.00 0.00 N ATOM 244 CA ASN A 16 6.269 -2.541 -0.348 1.00 0.00 C ATOM 245 C ASN A 16 5.405 -1.497 0.374 1.00 0.00 C ATOM 246 O ASN A 16 4.979 -1.720 1.494 1.00 0.00 O ATOM 247 CB ASN A 16 7.716 -2.017 -0.474 1.00 0.00 C ATOM 248 CG ASN A 16 8.529 -2.908 -1.429 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.766 -2.537 -2.559 1.00 0.00 O ATOM 250 ND2 ASN A 16 8.959 -4.073 -1.027 1.00 0.00 N ATOM 0 H ASN A 16 6.125 -2.267 -2.459 1.00 0.00 H new ATOM 0 HA ASN A 16 6.269 -3.466 0.229 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.707 -0.991 -0.843 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.189 -1.999 0.508 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.492 -4.667 -1.662 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.762 -4.389 -0.077 1.00 0.00 H new ATOM 257 N SER A 17 5.149 -0.361 -0.259 1.00 0.00 N ATOM 258 CA SER A 17 4.315 0.709 0.387 1.00 0.00 C ATOM 259 C SER A 17 3.687 1.612 -0.686 1.00 0.00 C ATOM 260 O SER A 17 2.483 1.722 -0.755 1.00 0.00 O ATOM 261 CB SER A 17 5.189 1.550 1.331 1.00 0.00 C ATOM 262 OG SER A 17 5.038 1.071 2.663 1.00 0.00 O ATOM 0 H SER A 17 5.485 -0.135 -1.195 1.00 0.00 H new ATOM 0 HA SER A 17 3.517 0.237 0.961 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.234 1.491 1.027 1.00 0.00 H new ATOM 0 HB3 SER A 17 4.900 2.599 1.275 1.00 0.00 H new ATOM 0 HG SER A 17 4.963 0.094 2.653 1.00 0.00 H new ATOM 268 N MET A 18 4.501 2.255 -1.515 1.00 0.00 N ATOM 269 CA MET A 18 3.970 3.170 -2.598 1.00 0.00 C ATOM 270 C MET A 18 3.145 2.392 -3.653 1.00 0.00 C ATOM 271 O MET A 18 2.252 2.951 -4.267 1.00 0.00 O ATOM 272 CB MET A 18 5.150 3.864 -3.300 1.00 0.00 C ATOM 273 CG MET A 18 5.457 5.203 -2.620 1.00 0.00 C ATOM 274 SD MET A 18 6.724 4.961 -1.347 1.00 0.00 S ATOM 275 CE MET A 18 5.653 5.188 0.094 1.00 0.00 C ATOM 0 H MET A 18 5.518 2.183 -1.485 1.00 0.00 H new ATOM 0 HA MET A 18 3.316 3.903 -2.126 1.00 0.00 H new ATOM 0 HB2 MET A 18 6.030 3.222 -3.269 1.00 0.00 H new ATOM 0 HB3 MET A 18 4.912 4.028 -4.351 1.00 0.00 H new ATOM 0 HG2 MET A 18 5.802 5.927 -3.358 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.551 5.612 -2.173 1.00 0.00 H new ATOM 0 HE1 MET A 18 6.200 4.923 0.999 1.00 0.00 H new ATOM 0 HE2 MET A 18 5.338 6.230 0.153 1.00 0.00 H new ATOM 0 HE3 MET A 18 4.776 4.548 -0.000 1.00 0.00 H new ATOM 285 N GLU A 19 3.438 1.122 -3.866 1.00 0.00 N ATOM 286 CA GLU A 19 2.683 0.301 -4.880 1.00 0.00 C ATOM 287 C GLU A 19 1.441 -0.323 -4.218 1.00 0.00 C ATOM 288 O GLU A 19 0.349 -0.255 -4.760 1.00 0.00 O ATOM 289 CB GLU A 19 3.575 -0.829 -5.438 1.00 0.00 C ATOM 290 CG GLU A 19 5.010 -0.338 -5.707 1.00 0.00 C ATOM 291 CD GLU A 19 5.966 -0.833 -4.603 1.00 0.00 C ATOM 292 OE1 GLU A 19 6.003 -0.219 -3.546 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.650 -1.813 -4.832 1.00 0.00 O ATOM 0 H GLU A 19 4.175 0.616 -3.375 1.00 0.00 H new ATOM 0 HA GLU A 19 2.383 0.955 -5.698 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.600 -1.657 -4.730 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.142 -1.213 -6.362 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.348 -0.699 -6.678 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.026 0.751 -5.749 1.00 0.00 H new ATOM 300 N ARG A 20 1.608 -0.936 -3.054 1.00 0.00 N ATOM 301 CA ARG A 20 0.447 -1.588 -2.338 1.00 0.00 C ATOM 302 C ARG A 20 -0.518 -0.567 -1.725 1.00 0.00 C ATOM 303 O ARG A 20 -1.656 -0.902 -1.491 1.00 0.00 O ATOM 304 CB ARG A 20 0.955 -2.568 -1.257 1.00 0.00 C ATOM 305 CG ARG A 20 1.957 -1.882 -0.312 1.00 0.00 C ATOM 306 CD ARG A 20 1.893 -2.538 1.073 1.00 0.00 C ATOM 307 NE ARG A 20 1.417 -1.540 2.078 1.00 0.00 N ATOM 308 CZ ARG A 20 0.142 -1.249 2.167 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.673 -2.060 2.795 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.310 -0.146 1.628 1.00 0.00 N ATOM 0 H ARG A 20 2.502 -1.012 -2.570 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.114 -2.144 -3.089 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.111 -2.949 -0.682 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.429 -3.426 -1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.966 -1.961 -0.716 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.728 -0.819 -0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.220 -3.395 1.050 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.877 -2.913 1.355 1.00 0.00 H new ATOM 0 HE ARG A 20 2.087 -1.083 2.697 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.315 -2.918 3.215 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.665 -1.833 2.864 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.329 0.483 1.141 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.301 0.085 1.694 1.00 0.00 H new ATOM 324 N VAL A 21 -0.110 0.663 -1.501 1.00 0.00 N ATOM 325 CA VAL A 21 -1.066 1.696 -0.955 1.00 0.00 C ATOM 326 C VAL A 21 -2.146 1.974 -2.035 1.00 0.00 C ATOM 327 O VAL A 21 -3.321 2.063 -1.726 1.00 0.00 O ATOM 328 CB VAL A 21 -0.294 2.986 -0.597 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.408 3.540 -1.844 1.00 0.00 C ATOM 330 CG2 VAL A 21 -1.257 4.043 -0.035 1.00 0.00 C ATOM 0 H VAL A 21 0.838 0.999 -1.670 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.547 1.333 -0.047 1.00 0.00 H new ATOM 0 HB VAL A 21 0.453 2.747 0.160 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.950 4.449 -1.583 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.108 2.798 -2.227 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.335 3.767 -2.609 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.701 4.947 0.213 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.016 4.278 -0.782 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.739 3.656 0.863 1.00 0.00 H new ATOM 340 N GLU A 22 -1.743 2.056 -3.304 1.00 0.00 N ATOM 341 CA GLU A 22 -2.719 2.269 -4.424 1.00 0.00 C ATOM 342 C GLU A 22 -3.468 0.948 -4.669 1.00 0.00 C ATOM 343 O GLU A 22 -4.663 0.950 -4.911 1.00 0.00 O ATOM 344 CB GLU A 22 -1.978 2.698 -5.704 1.00 0.00 C ATOM 345 CG GLU A 22 -1.386 4.110 -5.528 1.00 0.00 C ATOM 346 CD GLU A 22 -2.511 5.152 -5.431 1.00 0.00 C ATOM 347 OE1 GLU A 22 -3.008 5.561 -6.468 1.00 0.00 O ATOM 348 OE2 GLU A 22 -2.857 5.522 -4.320 1.00 0.00 O ATOM 0 H GLU A 22 -0.770 1.982 -3.600 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.423 3.057 -4.157 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.182 1.987 -5.928 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -2.664 2.686 -6.551 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.771 4.144 -4.629 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.734 4.346 -6.369 1.00 0.00 H new ATOM 355 N TRP A 23 -2.774 -0.185 -4.553 1.00 0.00 N ATOM 356 CA TRP A 23 -3.429 -1.527 -4.712 1.00 0.00 C ATOM 357 C TRP A 23 -4.511 -1.638 -3.600 1.00 0.00 C ATOM 358 O TRP A 23 -5.659 -1.947 -3.875 1.00 0.00 O ATOM 359 CB TRP A 23 -2.300 -2.631 -4.682 1.00 0.00 C ATOM 360 CG TRP A 23 -2.480 -3.756 -3.670 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.536 -4.200 -2.802 1.00 0.00 C ATOM 362 CD2 TRP A 23 -3.621 -4.616 -3.467 1.00 0.00 C ATOM 363 NE1 TRP A 23 -2.052 -5.261 -2.077 1.00 0.00 N ATOM 364 CE2 TRP A 23 -3.336 -5.551 -2.452 1.00 0.00 C ATOM 365 CE3 TRP A 23 -4.859 -4.652 -4.060 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -4.271 -6.498 -2.050 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -5.815 -5.592 -3.667 1.00 0.00 C ATOM 368 CH2 TRP A 23 -5.522 -6.518 -2.663 1.00 0.00 C ATOM 0 H TRP A 23 -1.775 -0.224 -4.353 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.944 -1.666 -5.662 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.228 -3.073 -5.676 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.347 -2.140 -4.482 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.542 -3.792 -2.694 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.539 -5.764 -1.353 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.097 -3.944 -4.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.031 -7.209 -1.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -6.785 -5.603 -4.142 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.262 -7.246 -2.363 1.00 0.00 H new ATOM 379 N LEU A 24 -4.155 -1.311 -2.370 1.00 0.00 N ATOM 380 CA LEU A 24 -5.130 -1.327 -1.223 1.00 0.00 C ATOM 381 C LEU A 24 -6.256 -0.294 -1.428 1.00 0.00 C ATOM 382 O LEU A 24 -7.364 -0.520 -0.975 1.00 0.00 O ATOM 383 CB LEU A 24 -4.387 -1.004 0.086 1.00 0.00 C ATOM 384 CG LEU A 24 -4.037 -2.291 0.854 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.312 -2.884 1.466 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.398 -3.333 -0.079 1.00 0.00 C ATOM 0 H LEU A 24 -3.210 -1.028 -2.111 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.576 -2.320 -1.173 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.475 -0.450 -0.137 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.007 -0.361 0.711 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.323 -2.038 1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.065 -3.796 2.010 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.757 -2.162 2.151 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.022 -3.117 0.673 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.160 -4.233 0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.096 -3.582 -0.878 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.484 -2.924 -0.510 1.00 0.00 H new ATOM 398 N ARG A 25 -5.990 0.824 -2.108 1.00 0.00 N ATOM 399 CA ARG A 25 -7.062 1.860 -2.350 1.00 0.00 C ATOM 400 C ARG A 25 -8.260 1.194 -3.075 1.00 0.00 C ATOM 401 O ARG A 25 -9.400 1.442 -2.731 1.00 0.00 O ATOM 402 CB ARG A 25 -6.459 3.068 -3.134 1.00 0.00 C ATOM 403 CG ARG A 25 -6.860 3.089 -4.627 1.00 0.00 C ATOM 404 CD ARG A 25 -5.859 3.933 -5.430 1.00 0.00 C ATOM 405 NE ARG A 25 -5.858 5.344 -4.932 1.00 0.00 N ATOM 406 CZ ARG A 25 -6.414 6.292 -5.638 1.00 0.00 C ATOM 407 NH1 ARG A 25 -7.699 6.525 -5.520 1.00 0.00 N ATOM 408 NH2 ARG A 25 -5.683 7.002 -6.462 1.00 0.00 N ATOM 0 H ARG A 25 -5.077 1.055 -2.501 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.439 2.258 -1.408 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.785 3.996 -2.664 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.372 3.036 -3.057 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.887 2.072 -5.019 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.864 3.499 -4.736 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.859 3.507 -5.341 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.121 3.913 -6.488 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.421 5.567 -4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.262 5.967 -4.878 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.136 7.265 -6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.684 6.813 -6.550 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.113 7.743 -7.015 1.00 0.00 H new ATOM 422 N LYS A 26 -7.991 0.307 -4.030 1.00 0.00 N ATOM 423 CA LYS A 26 -9.092 -0.427 -4.736 1.00 0.00 C ATOM 424 C LYS A 26 -9.581 -1.573 -3.825 1.00 0.00 C ATOM 425 O LYS A 26 -10.771 -1.794 -3.710 1.00 0.00 O ATOM 426 CB LYS A 26 -8.574 -1.002 -6.064 1.00 0.00 C ATOM 427 CG LYS A 26 -9.754 -1.258 -7.010 1.00 0.00 C ATOM 428 CD LYS A 26 -9.264 -1.972 -8.279 1.00 0.00 C ATOM 429 CE LYS A 26 -9.342 -3.495 -8.091 1.00 0.00 C ATOM 430 NZ LYS A 26 -10.726 -3.976 -8.387 1.00 0.00 N ATOM 0 H LYS A 26 -7.050 0.068 -4.343 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.914 0.256 -4.951 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.871 -0.307 -6.523 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.032 -1.930 -5.883 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.508 -1.866 -6.509 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.230 -0.314 -7.275 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.872 -1.671 -9.132 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.238 -1.677 -8.499 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.628 -3.988 -8.750 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.067 -3.758 -7.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.686 -4.954 -8.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.298 -3.943 -7.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.158 -3.366 -9.110 1.00 0.00 H new ATOM 444 N LYS A 27 -8.654 -2.277 -3.167 1.00 0.00 N ATOM 445 CA LYS A 27 -9.010 -3.408 -2.224 1.00 0.00 C ATOM 446 C LYS A 27 -10.066 -2.948 -1.194 1.00 0.00 C ATOM 447 O LYS A 27 -10.986 -3.686 -0.890 1.00 0.00 O ATOM 448 CB LYS A 27 -7.742 -3.853 -1.475 1.00 0.00 C ATOM 449 CG LYS A 27 -7.953 -5.230 -0.826 1.00 0.00 C ATOM 450 CD LYS A 27 -6.915 -5.426 0.291 1.00 0.00 C ATOM 451 CE LYS A 27 -6.595 -6.916 0.488 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.786 -7.634 1.045 1.00 0.00 N ATOM 0 H LYS A 27 -7.652 -2.106 -3.251 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.421 -4.234 -2.805 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.901 -3.896 -2.167 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.489 -3.119 -0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.961 -5.303 -0.419 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.854 -6.017 -1.574 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.002 -4.884 0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.294 -5.005 1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.305 -7.362 -0.464 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.746 -7.027 1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.556 -8.640 1.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.044 -7.218 1.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.586 -7.543 0.386 1.00 0.00 H new ATOM 466 N LEU A 28 -9.937 -1.731 -0.673 1.00 0.00 N ATOM 467 CA LEU A 28 -10.930 -1.191 0.326 1.00 0.00 C ATOM 468 C LEU A 28 -12.338 -1.183 -0.303 1.00 0.00 C ATOM 469 O LEU A 28 -13.294 -1.608 0.321 1.00 0.00 O ATOM 470 CB LEU A 28 -10.541 0.245 0.723 1.00 0.00 C ATOM 471 CG LEU A 28 -9.284 0.228 1.608 1.00 0.00 C ATOM 472 CD1 LEU A 28 -8.470 1.502 1.366 1.00 0.00 C ATOM 473 CD2 LEU A 28 -9.691 0.158 3.084 1.00 0.00 C ATOM 0 H LEU A 28 -9.178 -1.089 -0.903 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.928 -1.824 1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -10.357 0.840 -0.171 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -11.365 0.718 1.257 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.681 -0.644 1.357 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.579 1.489 1.994 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.175 1.552 0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.076 2.374 1.614 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -8.797 0.146 3.708 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.298 1.028 3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -10.268 -0.750 3.260 1.00 0.00 H new ATOM 485 N GLN A 29 -12.451 -0.730 -1.544 1.00 0.00 N ATOM 486 CA GLN A 29 -13.777 -0.712 -2.254 1.00 0.00 C ATOM 487 C GLN A 29 -14.207 -2.153 -2.598 1.00 0.00 C ATOM 488 O GLN A 29 -15.374 -2.482 -2.484 1.00 0.00 O ATOM 489 CB GLN A 29 -13.665 0.113 -3.548 1.00 0.00 C ATOM 490 CG GLN A 29 -13.850 1.606 -3.237 1.00 0.00 C ATOM 491 CD GLN A 29 -12.488 2.255 -2.960 1.00 0.00 C ATOM 492 OE1 GLN A 29 -11.813 2.686 -3.873 1.00 0.00 O ATOM 493 NE2 GLN A 29 -12.050 2.350 -1.731 1.00 0.00 N ATOM 0 H GLN A 29 -11.671 -0.370 -2.094 1.00 0.00 H new ATOM 0 HA GLN A 29 -14.523 -0.259 -1.600 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.692 -0.053 -4.012 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -14.419 -0.214 -4.264 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.336 2.104 -4.076 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -14.503 1.728 -2.373 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.612 1.990 -0.960 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.146 2.784 -1.544 1.00 0.00 H new ATOM 502 N ASP A 30 -13.272 -3.010 -3.005 1.00 0.00 N ATOM 503 CA ASP A 30 -13.610 -4.441 -3.349 1.00 0.00 C ATOM 504 C ASP A 30 -14.217 -5.141 -2.119 1.00 0.00 C ATOM 505 O ASP A 30 -15.281 -5.726 -2.209 1.00 0.00 O ATOM 506 CB ASP A 30 -12.338 -5.198 -3.791 1.00 0.00 C ATOM 507 CG ASP A 30 -11.783 -4.625 -5.106 1.00 0.00 C ATOM 508 OD1 ASP A 30 -12.535 -4.523 -6.065 1.00 0.00 O ATOM 509 OD2 ASP A 30 -10.605 -4.312 -5.138 1.00 0.00 O ATOM 0 H ASP A 30 -12.286 -2.771 -3.112 1.00 0.00 H new ATOM 0 HA ASP A 30 -14.331 -4.444 -4.166 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -11.580 -5.128 -3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -12.567 -6.256 -3.919 1.00 0.00 H new ATOM 514 N VAL A 31 -13.558 -5.051 -0.970 1.00 0.00 N ATOM 515 CA VAL A 31 -14.093 -5.680 0.294 1.00 0.00 C ATOM 516 C VAL A 31 -15.417 -4.981 0.691 1.00 0.00 C ATOM 517 O VAL A 31 -16.334 -5.633 1.162 1.00 0.00 O ATOM 518 CB VAL A 31 -13.053 -5.553 1.433 1.00 0.00 C ATOM 519 CG1 VAL A 31 -13.603 -6.168 2.729 1.00 0.00 C ATOM 520 CG2 VAL A 31 -11.764 -6.296 1.047 1.00 0.00 C ATOM 0 H VAL A 31 -12.668 -4.565 -0.858 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.284 -6.739 0.121 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.843 -4.495 1.590 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.861 -6.071 3.521 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -14.515 -5.647 3.021 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.824 -7.223 2.566 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.035 -6.203 1.852 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.988 -7.350 0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.354 -5.863 0.135 1.00 0.00 H new ATOM 530 N HIS A 32 -15.522 -3.668 0.476 1.00 0.00 N ATOM 531 CA HIS A 32 -16.786 -2.914 0.804 1.00 0.00 C ATOM 532 C HIS A 32 -17.955 -3.486 -0.023 1.00 0.00 C ATOM 533 O HIS A 32 -19.018 -3.754 0.512 1.00 0.00 O ATOM 534 CB HIS A 32 -16.608 -1.420 0.471 1.00 0.00 C ATOM 535 CG HIS A 32 -17.254 -0.579 1.537 1.00 0.00 C ATOM 536 ND1 HIS A 32 -18.620 -0.598 1.772 1.00 0.00 N ATOM 537 CD2 HIS A 32 -16.731 0.311 2.441 1.00 0.00 C ATOM 538 CE1 HIS A 32 -18.870 0.255 2.781 1.00 0.00 C ATOM 539 NE2 HIS A 32 -17.753 0.838 3.225 1.00 0.00 N ATOM 0 H HIS A 32 -14.776 -3.092 0.085 1.00 0.00 H new ATOM 0 HA HIS A 32 -17.000 -3.022 1.867 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -15.548 -1.178 0.397 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -17.053 -1.199 -0.499 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -15.685 0.564 2.531 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -19.854 0.446 3.183 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -17.668 1.522 3.977 1.00 0.00 H new ATOM 547 N ASN A 33 -17.745 -3.700 -1.317 1.00 0.00 N ATOM 548 CA ASN A 33 -18.813 -4.291 -2.198 1.00 0.00 C ATOM 549 C ASN A 33 -19.045 -5.766 -1.799 1.00 0.00 C ATOM 550 O ASN A 33 -20.170 -6.238 -1.798 1.00 0.00 O ATOM 551 CB ASN A 33 -18.372 -4.222 -3.669 1.00 0.00 C ATOM 552 CG ASN A 33 -18.614 -2.810 -4.216 1.00 0.00 C ATOM 553 OD1 ASN A 33 -19.693 -2.504 -4.677 1.00 0.00 O ATOM 554 ND2 ASN A 33 -17.650 -1.928 -4.185 1.00 0.00 N ATOM 0 H ASN A 33 -16.871 -3.486 -1.797 1.00 0.00 H new ATOM 0 HA ASN A 33 -19.737 -3.727 -2.074 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -17.316 -4.479 -3.755 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -18.927 -4.951 -4.260 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -17.807 -0.988 -4.547 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -16.740 -2.180 -3.798 1.00 0.00 H new ATOM 561 N PHE A 34 -17.983 -6.479 -1.442 1.00 0.00 N ATOM 562 CA PHE A 34 -18.106 -7.916 -1.014 1.00 0.00 C ATOM 563 C PHE A 34 -18.700 -7.996 0.415 1.00 0.00 C ATOM 564 O PHE A 34 -19.019 -6.986 1.026 1.00 0.00 O ATOM 565 CB PHE A 34 -16.705 -8.568 -1.030 1.00 0.00 C ATOM 566 CG PHE A 34 -16.514 -9.345 -2.313 1.00 0.00 C ATOM 567 CD1 PHE A 34 -16.929 -10.680 -2.390 1.00 0.00 C ATOM 568 CD2 PHE A 34 -15.919 -8.734 -3.423 1.00 0.00 C ATOM 569 CE1 PHE A 34 -16.752 -11.402 -3.576 1.00 0.00 C ATOM 570 CE2 PHE A 34 -15.741 -9.455 -4.608 1.00 0.00 C ATOM 571 CZ PHE A 34 -16.157 -10.790 -4.684 1.00 0.00 C ATOM 0 H PHE A 34 -17.030 -6.116 -1.431 1.00 0.00 H new ATOM 0 HA PHE A 34 -18.768 -8.443 -1.701 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -15.936 -7.801 -0.941 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -16.593 -9.232 -0.173 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -17.386 -11.153 -1.533 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -15.597 -7.705 -3.364 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -17.075 -12.431 -3.635 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -15.283 -8.982 -5.464 1.00 0.00 H new ATOM 0 HZ PHE A 34 -16.018 -11.347 -5.599 1.00 0.00 H new ATOM 581 N VAL A 35 -18.825 -9.197 0.953 1.00 0.00 N ATOM 582 CA VAL A 35 -19.368 -9.380 2.343 1.00 0.00 C ATOM 583 C VAL A 35 -18.173 -9.703 3.268 1.00 0.00 C ATOM 584 O VAL A 35 -18.150 -10.711 3.961 1.00 0.00 O ATOM 585 CB VAL A 35 -20.422 -10.520 2.358 1.00 0.00 C ATOM 586 CG1 VAL A 35 -21.180 -10.513 3.692 1.00 0.00 C ATOM 587 CG2 VAL A 35 -21.435 -10.326 1.216 1.00 0.00 C ATOM 0 H VAL A 35 -18.570 -10.064 0.480 1.00 0.00 H new ATOM 0 HA VAL A 35 -19.869 -8.477 2.691 1.00 0.00 H new ATOM 0 HB VAL A 35 -19.902 -11.469 2.229 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -21.918 -11.315 3.695 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -20.477 -10.663 4.511 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -21.685 -9.555 3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -22.168 -11.133 1.239 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -21.944 -9.370 1.339 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -20.912 -10.338 0.260 1.00 0.00 H new ATOM 597 N ALA A 36 -17.159 -8.842 3.242 1.00 0.00 N ATOM 598 CA ALA A 36 -15.909 -9.035 4.066 1.00 0.00 C ATOM 599 C ALA A 36 -15.200 -10.340 3.629 1.00 0.00 C ATOM 600 O ALA A 36 -14.846 -11.181 4.445 1.00 0.00 O ATOM 601 CB ALA A 36 -16.262 -9.065 5.567 1.00 0.00 C ATOM 0 H ALA A 36 -17.152 -7.998 2.670 1.00 0.00 H new ATOM 0 HA ALA A 36 -15.228 -8.200 3.901 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -15.353 -9.205 6.152 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -16.734 -8.124 5.849 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -16.949 -9.888 5.763 1.00 0.00 H new ATOM 607 N LEU A 37 -15.003 -10.507 2.329 1.00 0.00 N ATOM 608 CA LEU A 37 -14.337 -11.740 1.792 1.00 0.00 C ATOM 609 C LEU A 37 -12.912 -11.408 1.317 1.00 0.00 C ATOM 610 O LEU A 37 -12.665 -10.352 0.748 1.00 0.00 O ATOM 611 CB LEU A 37 -15.163 -12.294 0.621 1.00 0.00 C ATOM 612 CG LEU A 37 -16.310 -13.163 1.163 1.00 0.00 C ATOM 613 CD1 LEU A 37 -17.542 -13.014 0.265 1.00 0.00 C ATOM 614 CD2 LEU A 37 -15.876 -14.633 1.188 1.00 0.00 C ATOM 0 H LEU A 37 -15.280 -9.831 1.617 1.00 0.00 H new ATOM 0 HA LEU A 37 -14.276 -12.489 2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -15.565 -11.474 0.026 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -14.527 -12.884 -0.039 1.00 0.00 H new ATOM 0 HG LEU A 37 -16.556 -12.838 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -18.352 -13.632 0.653 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -17.857 -11.971 0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -17.295 -13.334 -0.747 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -16.691 -15.246 1.573 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -15.625 -14.955 0.178 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -15.003 -14.744 1.832 1.00 0.00 H new ATOM 626 N GLY A 38 -11.978 -12.311 1.554 1.00 0.00 N ATOM 627 CA GLY A 38 -10.552 -12.089 1.133 1.00 0.00 C ATOM 628 C GLY A 38 -9.621 -12.976 1.972 1.00 0.00 C ATOM 629 O GLY A 38 -8.929 -13.826 1.436 1.00 0.00 O ATOM 0 H GLY A 38 -12.148 -13.199 2.026 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.435 -12.321 0.074 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -10.284 -11.040 1.261 1.00 0.00 H new ATOM 633 N ALA A 39 -9.614 -12.784 3.280 1.00 0.00 N ATOM 634 CA ALA A 39 -8.744 -13.610 4.185 1.00 0.00 C ATOM 635 C ALA A 39 -9.604 -14.655 4.926 1.00 0.00 C ATOM 636 O ALA A 39 -9.248 -15.822 4.872 1.00 0.00 O ATOM 637 CB ALA A 39 -8.041 -12.695 5.199 1.00 0.00 C ATOM 638 OXT ALA A 39 -10.602 -14.278 5.530 1.00 0.00 O ATOM 0 H ALA A 39 -10.180 -12.083 3.759 1.00 0.00 H new ATOM 0 HA ALA A 39 -7.993 -14.128 3.589 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.410 -13.295 5.855 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.425 -11.969 4.668 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.788 -12.170 5.795 1.00 0.00 H new TER 644 ALA A 39