USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 GLN : amide:sc= 0.06 K(o=0.2,f=-2.2!) USER MOD Set 1.2: A 10 ASN : amide:sc= 0.142 X(o=0.2,f=-0.064) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0147 USER MOD Single : A 8 MET CE :methyl -166:sc= 0 (180deg=-0.319) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 13 LYS NZ :NH3+ -143:sc= -0.0207 (180deg=-0.62) USER MOD Single : A 14 HIS : no HD1:sc= -0.0743 X(o=-0.074,f=-0.039) USER MOD Single : A 16 ASN : amide:sc= -0.0721 X(o=-0.072,f=-0.058) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 170:sc= -0.313 (180deg=-0.663) USER MOD Single : A 26 LYS NZ :NH3+ -176:sc= 0.0251 (180deg=0.00139) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= -0.433 (180deg=-0.63) USER MOD Single : A 29 GLN : amide:sc= -0.237 K(o=-0.24,f=-3.6!) USER MOD Single : A 32 HIS : no HD1:sc= -1.02 X(o=-1,f=-0.79) USER MOD Single : A 33 ASN :FLIP amide:sc= 0.765 F(o=0,f=0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 27.205 -0.663 -1.579 1.00 0.00 N ATOM 2 CA SER A 1 26.304 0.144 -2.468 1.00 0.00 C ATOM 3 C SER A 1 24.844 0.018 -1.996 1.00 0.00 C ATOM 4 O SER A 1 24.370 -1.074 -1.719 1.00 0.00 O ATOM 5 CB SER A 1 26.415 -0.353 -3.916 1.00 0.00 C ATOM 6 OG SER A 1 27.727 -0.096 -4.402 1.00 0.00 O ATOM 0 H1 SER A 1 28.188 -0.571 -1.906 1.00 0.00 H new ATOM 0 H2 SER A 1 27.131 -0.315 -0.602 1.00 0.00 H new ATOM 0 H3 SER A 1 26.921 -1.663 -1.613 1.00 0.00 H new ATOM 0 HA SER A 1 26.610 1.189 -2.419 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.200 -1.420 -3.964 1.00 0.00 H new ATOM 0 HB3 SER A 1 25.678 0.149 -4.543 1.00 0.00 H new ATOM 0 HG SER A 1 27.802 -0.414 -5.326 1.00 0.00 H new ATOM 14 N VAL A 2 24.135 1.131 -1.908 1.00 0.00 N ATOM 15 CA VAL A 2 22.698 1.105 -1.459 1.00 0.00 C ATOM 16 C VAL A 2 21.816 1.855 -2.477 1.00 0.00 C ATOM 17 O VAL A 2 22.177 2.912 -2.975 1.00 0.00 O ATOM 18 CB VAL A 2 22.568 1.729 -0.046 1.00 0.00 C ATOM 19 CG1 VAL A 2 23.056 3.188 -0.028 1.00 0.00 C ATOM 20 CG2 VAL A 2 21.104 1.682 0.416 1.00 0.00 C ATOM 0 H VAL A 2 24.495 2.059 -2.130 1.00 0.00 H new ATOM 0 HA VAL A 2 22.358 0.071 -1.405 1.00 0.00 H new ATOM 0 HB VAL A 2 23.192 1.146 0.631 1.00 0.00 H new ATOM 0 HG11 VAL A 2 22.951 3.594 0.978 1.00 0.00 H new ATOM 0 HG12 VAL A 2 24.104 3.225 -0.326 1.00 0.00 H new ATOM 0 HG13 VAL A 2 22.460 3.780 -0.723 1.00 0.00 H new ATOM 0 HG21 VAL A 2 21.022 2.122 1.410 1.00 0.00 H new ATOM 0 HG22 VAL A 2 20.484 2.244 -0.282 1.00 0.00 H new ATOM 0 HG23 VAL A 2 20.766 0.646 0.449 1.00 0.00 H new ATOM 30 N SER A 3 20.660 1.300 -2.773 1.00 0.00 N ATOM 31 CA SER A 3 19.707 1.941 -3.749 1.00 0.00 C ATOM 32 C SER A 3 18.306 1.377 -3.553 1.00 0.00 C ATOM 33 O SER A 3 17.381 2.100 -3.223 1.00 0.00 O ATOM 34 CB SER A 3 20.183 1.727 -5.201 1.00 0.00 C ATOM 35 OG SER A 3 20.530 0.358 -5.405 1.00 0.00 O ATOM 0 H SER A 3 20.331 0.420 -2.376 1.00 0.00 H new ATOM 0 HA SER A 3 19.683 3.014 -3.560 1.00 0.00 H new ATOM 0 HB2 SER A 3 19.396 2.019 -5.897 1.00 0.00 H new ATOM 0 HB3 SER A 3 21.043 2.363 -5.408 1.00 0.00 H new ATOM 0 HG SER A 3 20.829 0.231 -6.329 1.00 0.00 H new ATOM 41 N GLU A 4 18.172 0.091 -3.716 1.00 0.00 N ATOM 42 CA GLU A 4 16.854 -0.599 -3.505 1.00 0.00 C ATOM 43 C GLU A 4 16.450 -0.478 -2.018 1.00 0.00 C ATOM 44 O GLU A 4 15.281 -0.404 -1.706 1.00 0.00 O ATOM 45 CB GLU A 4 16.987 -2.085 -3.888 1.00 0.00 C ATOM 46 CG GLU A 4 15.603 -2.684 -4.214 1.00 0.00 C ATOM 47 CD GLU A 4 14.900 -3.172 -2.932 1.00 0.00 C ATOM 48 OE1 GLU A 4 15.464 -4.008 -2.239 1.00 0.00 O ATOM 49 OE2 GLU A 4 13.804 -2.703 -2.670 1.00 0.00 O ATOM 0 H GLU A 4 18.933 -0.530 -3.992 1.00 0.00 H new ATOM 0 HA GLU A 4 16.090 -0.134 -4.128 1.00 0.00 H new ATOM 0 HB2 GLU A 4 17.646 -2.187 -4.750 1.00 0.00 H new ATOM 0 HB3 GLU A 4 17.446 -2.638 -3.069 1.00 0.00 H new ATOM 0 HG2 GLU A 4 14.986 -1.935 -4.710 1.00 0.00 H new ATOM 0 HG3 GLU A 4 15.717 -3.515 -4.910 1.00 0.00 H new ATOM 56 N ILE A 5 17.418 -0.420 -1.107 1.00 0.00 N ATOM 57 CA ILE A 5 17.101 -0.278 0.360 1.00 0.00 C ATOM 58 C ILE A 5 16.639 1.167 0.632 1.00 0.00 C ATOM 59 O ILE A 5 15.659 1.376 1.327 1.00 0.00 O ATOM 60 CB ILE A 5 18.347 -0.622 1.213 1.00 0.00 C ATOM 61 CG1 ILE A 5 18.880 -2.036 0.865 1.00 0.00 C ATOM 62 CG2 ILE A 5 17.998 -0.565 2.708 1.00 0.00 C ATOM 63 CD1 ILE A 5 17.763 -3.093 0.951 1.00 0.00 C ATOM 0 H ILE A 5 18.413 -0.466 -1.325 1.00 0.00 H new ATOM 0 HA ILE A 5 16.305 -0.970 0.634 1.00 0.00 H new ATOM 0 HB ILE A 5 19.121 0.112 0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.302 -2.031 -0.140 1.00 0.00 H new ATOM 0 HG13 ILE A 5 19.687 -2.301 1.548 1.00 0.00 H new ATOM 0 HG21 ILE A 5 18.882 -0.809 3.298 1.00 0.00 H new ATOM 0 HG22 ILE A 5 17.656 0.438 2.964 1.00 0.00 H new ATOM 0 HG23 ILE A 5 17.208 -1.284 2.925 1.00 0.00 H new ATOM 0 HD11 ILE A 5 18.169 -4.073 0.701 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.360 -3.115 1.963 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.968 -2.840 0.249 1.00 0.00 H new ATOM 75 N GLN A 6 17.318 2.157 0.057 1.00 0.00 N ATOM 76 CA GLN A 6 16.900 3.593 0.237 1.00 0.00 C ATOM 77 C GLN A 6 15.489 3.768 -0.371 1.00 0.00 C ATOM 78 O GLN A 6 14.612 4.340 0.254 1.00 0.00 O ATOM 79 CB GLN A 6 17.906 4.515 -0.477 1.00 0.00 C ATOM 80 CG GLN A 6 17.545 5.992 -0.237 1.00 0.00 C ATOM 81 CD GLN A 6 17.090 6.637 -1.555 1.00 0.00 C ATOM 82 OE1 GLN A 6 16.048 6.302 -2.081 1.00 0.00 O ATOM 83 NE2 GLN A 6 17.830 7.555 -2.115 1.00 0.00 N ATOM 0 H GLN A 6 18.143 2.023 -0.528 1.00 0.00 H new ATOM 0 HA GLN A 6 16.880 3.855 1.295 1.00 0.00 H new ATOM 0 HB2 GLN A 6 18.914 4.316 -0.112 1.00 0.00 H new ATOM 0 HB3 GLN A 6 17.907 4.304 -1.546 1.00 0.00 H new ATOM 0 HG2 GLN A 6 16.752 6.066 0.507 1.00 0.00 H new ATOM 0 HG3 GLN A 6 18.407 6.527 0.162 1.00 0.00 H new ATOM 0 HE21 GLN A 6 18.706 7.841 -1.678 1.00 0.00 H new ATOM 0 HE22 GLN A 6 17.532 7.987 -2.990 1.00 0.00 H new ATOM 92 N LEU A 7 15.274 3.236 -1.570 1.00 0.00 N ATOM 93 CA LEU A 7 13.928 3.305 -2.240 1.00 0.00 C ATOM 94 C LEU A 7 12.895 2.554 -1.373 1.00 0.00 C ATOM 95 O LEU A 7 11.809 3.049 -1.151 1.00 0.00 O ATOM 96 CB LEU A 7 14.030 2.650 -3.633 1.00 0.00 C ATOM 97 CG LEU A 7 12.666 2.662 -4.345 1.00 0.00 C ATOM 98 CD1 LEU A 7 12.868 2.976 -5.828 1.00 0.00 C ATOM 99 CD2 LEU A 7 12.000 1.286 -4.204 1.00 0.00 C ATOM 0 H LEU A 7 15.989 2.752 -2.113 1.00 0.00 H new ATOM 0 HA LEU A 7 13.612 4.342 -2.353 1.00 0.00 H new ATOM 0 HB2 LEU A 7 14.765 3.182 -4.237 1.00 0.00 H new ATOM 0 HB3 LEU A 7 14.383 1.624 -3.532 1.00 0.00 H new ATOM 0 HG LEU A 7 12.029 3.423 -3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.902 2.985 -6.333 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.341 3.953 -5.932 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.506 2.215 -6.278 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.034 1.296 -4.709 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.637 0.525 -4.655 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.855 1.058 -3.148 1.00 0.00 H new ATOM 111 N MET A 8 13.248 1.372 -0.879 1.00 0.00 N ATOM 112 CA MET A 8 12.323 0.564 -0.002 1.00 0.00 C ATOM 113 C MET A 8 11.923 1.394 1.241 1.00 0.00 C ATOM 114 O MET A 8 10.758 1.449 1.596 1.00 0.00 O ATOM 115 CB MET A 8 13.043 -0.723 0.440 1.00 0.00 C ATOM 116 CG MET A 8 12.035 -1.732 1.000 1.00 0.00 C ATOM 117 SD MET A 8 12.914 -3.021 1.922 1.00 0.00 S ATOM 118 CE MET A 8 13.681 -3.852 0.508 1.00 0.00 C ATOM 0 H MET A 8 14.152 0.932 -1.052 1.00 0.00 H new ATOM 0 HA MET A 8 11.423 0.306 -0.560 1.00 0.00 H new ATOM 0 HB2 MET A 8 13.573 -1.160 -0.406 1.00 0.00 H new ATOM 0 HB3 MET A 8 13.791 -0.487 1.197 1.00 0.00 H new ATOM 0 HG2 MET A 8 11.323 -1.226 1.652 1.00 0.00 H new ATOM 0 HG3 MET A 8 11.462 -2.178 0.187 1.00 0.00 H new ATOM 0 HE1 MET A 8 14.068 -4.822 0.822 1.00 0.00 H new ATOM 0 HE2 MET A 8 12.938 -3.994 -0.277 1.00 0.00 H new ATOM 0 HE3 MET A 8 14.499 -3.241 0.127 1.00 0.00 H new ATOM 128 N HIS A 9 12.886 2.055 1.878 1.00 0.00 N ATOM 129 CA HIS A 9 12.588 2.913 3.081 1.00 0.00 C ATOM 130 C HIS A 9 11.671 4.085 2.662 1.00 0.00 C ATOM 131 O HIS A 9 10.705 4.391 3.343 1.00 0.00 O ATOM 132 CB HIS A 9 13.906 3.459 3.662 1.00 0.00 C ATOM 133 CG HIS A 9 13.648 4.137 4.983 1.00 0.00 C ATOM 134 ND1 HIS A 9 13.231 3.438 6.106 1.00 0.00 N ATOM 135 CD2 HIS A 9 13.734 5.450 5.370 1.00 0.00 C ATOM 136 CE1 HIS A 9 13.081 4.328 7.103 1.00 0.00 C ATOM 137 NE2 HIS A 9 13.375 5.569 6.708 1.00 0.00 N ATOM 0 H HIS A 9 13.869 2.032 1.608 1.00 0.00 H new ATOM 0 HA HIS A 9 12.083 2.316 3.841 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.619 2.645 3.795 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.355 4.165 2.964 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.035 6.268 4.732 1.00 0.00 H new ATOM 0 HE1 HIS A 9 12.762 4.070 8.102 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.343 6.421 7.268 1.00 0.00 H new ATOM 145 N ASN A 10 11.965 4.720 1.534 1.00 0.00 N ATOM 146 CA ASN A 10 11.116 5.856 1.031 1.00 0.00 C ATOM 147 C ASN A 10 9.710 5.339 0.663 1.00 0.00 C ATOM 148 O ASN A 10 8.721 6.006 0.922 1.00 0.00 O ATOM 149 CB ASN A 10 11.780 6.489 -0.201 1.00 0.00 C ATOM 150 CG ASN A 10 12.862 7.477 0.254 1.00 0.00 C ATOM 151 OD1 ASN A 10 12.565 8.471 0.888 1.00 0.00 O ATOM 152 ND2 ASN A 10 14.112 7.244 -0.035 1.00 0.00 N ATOM 0 H ASN A 10 12.764 4.493 0.941 1.00 0.00 H new ATOM 0 HA ASN A 10 11.022 6.608 1.814 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.220 5.714 -0.829 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.033 7.004 -0.806 1.00 0.00 H new ATOM 0 HD21 ASN A 10 14.836 7.894 0.271 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.366 6.411 -0.567 1.00 0.00 H new ATOM 159 N LEU A 11 9.624 4.145 0.084 1.00 0.00 N ATOM 160 CA LEU A 11 8.300 3.548 -0.290 1.00 0.00 C ATOM 161 C LEU A 11 7.476 3.266 0.980 1.00 0.00 C ATOM 162 O LEU A 11 6.299 3.525 0.989 1.00 0.00 O ATOM 163 CB LEU A 11 8.513 2.249 -1.084 1.00 0.00 C ATOM 164 CG LEU A 11 7.193 1.817 -1.742 1.00 0.00 C ATOM 165 CD1 LEU A 11 6.820 2.791 -2.868 1.00 0.00 C ATOM 166 CD2 LEU A 11 7.352 0.409 -2.320 1.00 0.00 C ATOM 0 H LEU A 11 10.429 3.562 -0.143 1.00 0.00 H new ATOM 0 HA LEU A 11 7.755 4.255 -0.915 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.277 2.399 -1.846 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.874 1.462 -0.421 1.00 0.00 H new ATOM 0 HG LEU A 11 6.402 1.822 -0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.883 2.475 -3.327 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.703 3.794 -2.458 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.609 2.797 -3.620 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.417 0.100 -2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.148 0.409 -3.065 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.605 -0.286 -1.520 1.00 0.00 H new ATOM 178 N GLY A 12 8.093 2.753 2.044 1.00 0.00 N ATOM 179 CA GLY A 12 7.362 2.472 3.342 1.00 0.00 C ATOM 180 C GLY A 12 6.543 3.706 3.783 1.00 0.00 C ATOM 181 O GLY A 12 5.422 3.564 4.234 1.00 0.00 O ATOM 0 H GLY A 12 9.085 2.516 2.063 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.700 1.616 3.215 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.079 2.208 4.119 1.00 0.00 H new ATOM 185 N LYS A 13 7.073 4.915 3.601 1.00 0.00 N ATOM 186 CA LYS A 13 6.293 6.167 3.944 1.00 0.00 C ATOM 187 C LYS A 13 5.085 6.264 2.976 1.00 0.00 C ATOM 188 O LYS A 13 3.994 6.639 3.366 1.00 0.00 O ATOM 189 CB LYS A 13 7.188 7.407 3.782 1.00 0.00 C ATOM 190 CG LYS A 13 8.265 7.417 4.877 1.00 0.00 C ATOM 191 CD LYS A 13 9.236 8.586 4.650 1.00 0.00 C ATOM 192 CE LYS A 13 10.278 8.215 3.582 1.00 0.00 C ATOM 193 NZ LYS A 13 11.323 7.316 4.168 1.00 0.00 N ATOM 0 H LYS A 13 8.009 5.083 3.231 1.00 0.00 H new ATOM 0 HA LYS A 13 5.949 6.121 4.977 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.657 7.403 2.798 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.585 8.313 3.844 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.797 7.507 5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.811 6.474 4.870 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.683 9.471 4.336 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.737 8.838 5.585 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.789 7.718 2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 13 10.744 9.119 3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.251 7.551 3.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.354 7.446 5.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.091 6.326 3.951 1.00 0.00 H new ATOM 207 N HIS A 14 5.290 5.872 1.724 1.00 0.00 N ATOM 208 CA HIS A 14 4.202 5.854 0.679 1.00 0.00 C ATOM 209 C HIS A 14 3.239 4.654 0.876 1.00 0.00 C ATOM 210 O HIS A 14 2.322 4.500 0.086 1.00 0.00 O ATOM 211 CB HIS A 14 4.844 5.666 -0.710 1.00 0.00 C ATOM 212 CG HIS A 14 5.722 6.834 -1.080 1.00 0.00 C ATOM 213 ND1 HIS A 14 5.360 8.154 -0.851 1.00 0.00 N ATOM 214 CD2 HIS A 14 6.963 6.882 -1.663 1.00 0.00 C ATOM 215 CE1 HIS A 14 6.368 8.930 -1.290 1.00 0.00 C ATOM 216 NE2 HIS A 14 7.370 8.205 -1.793 1.00 0.00 N ATOM 0 H HIS A 14 6.196 5.555 1.379 1.00 0.00 H new ATOM 0 HA HIS A 14 3.653 6.792 0.765 1.00 0.00 H new ATOM 0 HB2 HIS A 14 5.435 4.750 -0.717 1.00 0.00 H new ATOM 0 HB3 HIS A 14 4.062 5.547 -1.460 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.537 6.022 -1.974 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.367 10.009 -1.241 1.00 0.00 H new ATOM 0 HE2 HIS A 14 8.246 8.548 -2.188 1.00 0.00 H new ATOM 224 N LEU A 15 3.438 3.788 1.876 1.00 0.00 N ATOM 225 CA LEU A 15 2.536 2.589 2.058 1.00 0.00 C ATOM 226 C LEU A 15 1.163 2.997 2.670 1.00 0.00 C ATOM 227 O LEU A 15 0.733 2.486 3.693 1.00 0.00 O ATOM 228 CB LEU A 15 3.259 1.522 2.925 1.00 0.00 C ATOM 229 CG LEU A 15 3.962 0.450 2.045 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.925 -0.419 1.340 1.00 0.00 C ATOM 231 CD2 LEU A 15 4.869 1.096 0.983 1.00 0.00 C ATOM 0 H LEU A 15 4.185 3.868 2.565 1.00 0.00 H new ATOM 0 HA LEU A 15 2.323 2.156 1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.996 2.010 3.564 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.538 1.037 3.583 1.00 0.00 H new ATOM 0 HG LEU A 15 4.575 -0.160 2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.431 -1.165 0.727 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.304 -0.920 2.083 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.297 0.206 0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.344 0.316 0.387 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.271 1.736 0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.636 1.694 1.475 1.00 0.00 H new ATOM 243 N ASN A 16 0.471 3.906 2.001 1.00 0.00 N ATOM 244 CA ASN A 16 -0.881 4.383 2.433 1.00 0.00 C ATOM 245 C ASN A 16 -1.788 4.549 1.184 1.00 0.00 C ATOM 246 O ASN A 16 -2.937 4.140 1.200 1.00 0.00 O ATOM 247 CB ASN A 16 -0.749 5.738 3.151 1.00 0.00 C ATOM 248 CG ASN A 16 0.073 5.577 4.437 1.00 0.00 C ATOM 249 OD1 ASN A 16 1.260 5.831 4.443 1.00 0.00 O ATOM 250 ND2 ASN A 16 -0.505 5.160 5.531 1.00 0.00 N ATOM 0 H ASN A 16 0.808 4.346 1.145 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.321 3.655 3.115 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.269 6.462 2.492 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.738 6.130 3.389 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.041 5.049 6.386 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.502 4.945 5.531 1.00 0.00 H new ATOM 257 N SER A 17 -1.278 5.165 0.112 1.00 0.00 N ATOM 258 CA SER A 17 -2.097 5.391 -1.134 1.00 0.00 C ATOM 259 C SER A 17 -1.561 4.575 -2.334 1.00 0.00 C ATOM 260 O SER A 17 -0.366 4.392 -2.485 1.00 0.00 O ATOM 261 CB SER A 17 -2.043 6.882 -1.481 1.00 0.00 C ATOM 262 OG SER A 17 -3.001 7.582 -0.695 1.00 0.00 O ATOM 0 H SER A 17 -0.323 5.518 0.059 1.00 0.00 H new ATOM 0 HA SER A 17 -3.118 5.064 -0.940 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.044 7.275 -1.293 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.249 7.028 -2.541 1.00 0.00 H new ATOM 0 HG SER A 17 -2.968 8.537 -0.913 1.00 0.00 H new ATOM 268 N MET A 18 -2.476 4.116 -3.192 1.00 0.00 N ATOM 269 CA MET A 18 -2.149 3.309 -4.441 1.00 0.00 C ATOM 270 C MET A 18 -1.589 1.915 -4.069 1.00 0.00 C ATOM 271 O MET A 18 -0.664 1.818 -3.301 1.00 0.00 O ATOM 272 CB MET A 18 -1.150 4.066 -5.337 1.00 0.00 C ATOM 273 CG MET A 18 -1.209 3.518 -6.768 1.00 0.00 C ATOM 274 SD MET A 18 0.249 4.076 -7.687 1.00 0.00 S ATOM 275 CE MET A 18 1.285 2.620 -7.398 1.00 0.00 C ATOM 0 H MET A 18 -3.476 4.277 -3.068 1.00 0.00 H new ATOM 0 HA MET A 18 -3.075 3.169 -4.999 1.00 0.00 H new ATOM 0 HB2 MET A 18 -1.383 5.131 -5.337 1.00 0.00 H new ATOM 0 HB3 MET A 18 -0.140 3.961 -4.940 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.247 2.429 -6.751 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.118 3.861 -7.263 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.173 2.675 -8.027 1.00 0.00 H new ATOM 0 HE2 MET A 18 1.584 2.588 -6.350 1.00 0.00 H new ATOM 0 HE3 MET A 18 0.722 1.719 -7.642 1.00 0.00 H new ATOM 285 N GLU A 19 -2.189 0.830 -4.588 1.00 0.00 N ATOM 286 CA GLU A 19 -1.770 -0.603 -4.238 1.00 0.00 C ATOM 287 C GLU A 19 -2.305 -0.906 -2.816 1.00 0.00 C ATOM 288 O GLU A 19 -3.147 -1.765 -2.620 1.00 0.00 O ATOM 289 CB GLU A 19 -0.230 -0.809 -4.290 1.00 0.00 C ATOM 290 CG GLU A 19 0.326 -0.280 -5.626 1.00 0.00 C ATOM 291 CD GLU A 19 1.664 -0.956 -5.953 1.00 0.00 C ATOM 292 OE1 GLU A 19 1.648 -2.123 -6.312 1.00 0.00 O ATOM 293 OE2 GLU A 19 2.682 -0.292 -5.848 1.00 0.00 O ATOM 0 H GLU A 19 -2.964 0.882 -5.250 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.189 -1.286 -4.977 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.243 -0.288 -3.458 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.008 -1.867 -4.181 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.390 -0.470 -6.426 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.461 0.800 -5.569 1.00 0.00 H new ATOM 300 N ARG A 20 -1.846 -0.130 -1.858 1.00 0.00 N ATOM 301 CA ARG A 20 -2.284 -0.194 -0.412 1.00 0.00 C ATOM 302 C ARG A 20 -3.783 0.090 -0.354 1.00 0.00 C ATOM 303 O ARG A 20 -4.555 -0.674 0.176 1.00 0.00 O ATOM 304 CB ARG A 20 -1.558 0.944 0.299 1.00 0.00 C ATOM 305 CG ARG A 20 -0.051 0.763 0.102 1.00 0.00 C ATOM 306 CD ARG A 20 0.550 2.000 -0.578 1.00 0.00 C ATOM 307 NE ARG A 20 1.852 1.647 -1.241 1.00 0.00 N ATOM 308 CZ ARG A 20 2.170 2.147 -2.410 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.366 3.435 -2.548 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.313 1.349 -3.434 1.00 0.00 N ATOM 0 H ARG A 20 -1.143 0.589 -2.028 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.069 -1.163 0.038 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -1.879 1.906 -0.102 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.803 0.943 1.361 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.431 0.599 1.066 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.140 -0.122 -0.505 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.148 2.393 -1.317 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.710 2.787 0.159 1.00 0.00 H new ATOM 0 HE ARG A 20 2.497 1.009 -0.775 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.271 4.054 -1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.613 3.818 -3.460 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.177 0.344 -3.321 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.560 1.730 -4.347 1.00 0.00 H new ATOM 324 N VAL A 21 -4.141 1.195 -0.967 1.00 0.00 N ATOM 325 CA VAL A 21 -5.548 1.693 -1.137 1.00 0.00 C ATOM 326 C VAL A 21 -6.556 0.539 -1.349 1.00 0.00 C ATOM 327 O VAL A 21 -7.627 0.603 -0.822 1.00 0.00 O ATOM 328 CB VAL A 21 -5.526 2.580 -2.414 1.00 0.00 C ATOM 329 CG1 VAL A 21 -4.783 1.821 -3.507 1.00 0.00 C ATOM 330 CG2 VAL A 21 -6.941 2.906 -2.914 1.00 0.00 C ATOM 0 H VAL A 21 -3.455 1.820 -1.390 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.865 2.230 -0.243 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.033 3.521 -2.170 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.755 2.425 -4.414 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.765 1.613 -3.178 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.297 0.882 -3.712 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.877 3.527 -3.807 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.465 1.980 -3.152 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.487 3.442 -2.138 1.00 0.00 H new ATOM 340 N GLU A 22 -6.221 -0.489 -2.129 1.00 0.00 N ATOM 341 CA GLU A 22 -7.192 -1.626 -2.378 1.00 0.00 C ATOM 342 C GLU A 22 -7.554 -2.334 -1.059 1.00 0.00 C ATOM 343 O GLU A 22 -8.675 -2.754 -0.882 1.00 0.00 O ATOM 344 CB GLU A 22 -6.609 -2.623 -3.387 1.00 0.00 C ATOM 345 CG GLU A 22 -7.472 -2.586 -4.659 1.00 0.00 C ATOM 346 CD GLU A 22 -8.672 -3.539 -4.515 1.00 0.00 C ATOM 347 OE1 GLU A 22 -9.517 -3.289 -3.665 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.730 -4.503 -5.257 1.00 0.00 O ATOM 0 H GLU A 22 -5.321 -0.585 -2.599 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.106 -1.208 -2.800 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.576 -2.365 -3.622 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.599 -3.628 -2.965 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.824 -1.570 -4.839 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.872 -2.873 -5.523 1.00 0.00 H new ATOM 355 N TRP A 23 -6.630 -2.400 -0.119 1.00 0.00 N ATOM 356 CA TRP A 23 -6.910 -2.988 1.241 1.00 0.00 C ATOM 357 C TRP A 23 -8.089 -2.214 1.853 1.00 0.00 C ATOM 358 O TRP A 23 -9.069 -2.775 2.303 1.00 0.00 O ATOM 359 CB TRP A 23 -5.658 -2.737 2.113 1.00 0.00 C ATOM 360 CG TRP A 23 -5.801 -3.309 3.490 1.00 0.00 C ATOM 361 CD1 TRP A 23 -5.110 -4.352 3.882 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.602 -2.893 4.643 1.00 0.00 C ATOM 363 NE1 TRP A 23 -5.439 -4.679 5.183 1.00 0.00 N ATOM 364 CE2 TRP A 23 -6.356 -3.798 5.702 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.510 -1.857 4.870 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -6.989 -3.673 6.938 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -8.145 -1.720 6.110 1.00 0.00 C ATOM 368 CH2 TRP A 23 -7.888 -2.627 7.143 1.00 0.00 C ATOM 0 H TRP A 23 -5.675 -2.064 -0.240 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.140 -4.052 1.180 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.786 -3.176 1.628 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.477 -1.665 2.184 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.388 -4.879 3.276 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.051 -5.473 5.693 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.725 -1.153 4.080 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.785 -4.380 7.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.839 -0.908 6.270 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.384 -2.518 8.096 1.00 0.00 H new ATOM 379 N LEU A 24 -7.937 -0.912 1.844 1.00 0.00 N ATOM 380 CA LEU A 24 -8.945 0.055 2.393 1.00 0.00 C ATOM 381 C LEU A 24 -10.176 0.079 1.472 1.00 0.00 C ATOM 382 O LEU A 24 -11.301 -0.026 1.931 1.00 0.00 O ATOM 383 CB LEU A 24 -8.306 1.470 2.440 1.00 0.00 C ATOM 384 CG LEU A 24 -7.120 1.594 3.444 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.536 1.127 4.839 1.00 0.00 C ATOM 386 CD2 LEU A 24 -5.894 0.780 2.973 1.00 0.00 C ATOM 0 H LEU A 24 -7.110 -0.456 1.457 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.248 -0.248 3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.954 1.732 1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.074 2.196 2.708 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.843 2.647 3.486 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.692 1.223 5.522 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.363 1.740 5.196 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.850 0.084 4.795 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.086 0.889 3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.166 -0.272 2.889 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.564 1.148 2.002 1.00 0.00 H new ATOM 398 N ARG A 25 -9.945 0.205 0.176 1.00 0.00 N ATOM 399 CA ARG A 25 -11.055 0.223 -0.848 1.00 0.00 C ATOM 400 C ARG A 25 -11.925 -1.049 -0.711 1.00 0.00 C ATOM 401 O ARG A 25 -13.136 -0.969 -0.722 1.00 0.00 O ATOM 402 CB ARG A 25 -10.430 0.279 -2.257 1.00 0.00 C ATOM 403 CG ARG A 25 -11.511 0.517 -3.323 1.00 0.00 C ATOM 404 CD ARG A 25 -11.937 -0.823 -3.937 1.00 0.00 C ATOM 405 NE ARG A 25 -11.049 -1.171 -5.090 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.481 -1.971 -6.033 1.00 0.00 C ATOM 407 NH1 ARG A 25 -11.711 -3.235 -5.766 1.00 0.00 N ATOM 408 NH2 ARG A 25 -11.680 -1.504 -7.241 1.00 0.00 N ATOM 0 H ARG A 25 -9.011 0.298 -0.223 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.687 1.096 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.689 1.077 -2.300 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.906 -0.654 -2.465 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.373 1.013 -2.876 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.129 1.179 -4.100 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.889 -1.608 -3.182 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -12.973 -0.765 -4.271 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.106 -0.785 -5.142 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.553 -3.594 -4.824 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.047 -3.858 -6.500 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.499 -0.521 -7.444 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.016 -2.123 -7.978 1.00 0.00 H new ATOM 422 N LYS A 26 -11.305 -2.207 -0.565 1.00 0.00 N ATOM 423 CA LYS A 26 -12.071 -3.489 -0.402 1.00 0.00 C ATOM 424 C LYS A 26 -12.583 -3.624 1.053 1.00 0.00 C ATOM 425 O LYS A 26 -13.553 -4.321 1.292 1.00 0.00 O ATOM 426 CB LYS A 26 -11.157 -4.676 -0.744 1.00 0.00 C ATOM 427 CG LYS A 26 -11.939 -5.739 -1.534 1.00 0.00 C ATOM 428 CD LYS A 26 -11.134 -6.174 -2.770 1.00 0.00 C ATOM 429 CE LYS A 26 -9.885 -6.966 -2.344 1.00 0.00 C ATOM 430 NZ LYS A 26 -8.649 -6.183 -2.656 1.00 0.00 N ATOM 0 H LYS A 26 -10.291 -2.315 -0.552 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.928 -3.482 -1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.305 -4.331 -1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.759 -5.113 0.172 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -12.140 -6.602 -0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -12.905 -5.338 -1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.757 -6.787 -3.421 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.838 -5.297 -3.346 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.928 -7.182 -1.276 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.858 -7.925 -2.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.810 -6.753 -2.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.638 -5.940 -3.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.639 -5.310 -2.090 1.00 0.00 H new ATOM 444 N LYS A 27 -11.952 -2.953 2.021 1.00 0.00 N ATOM 445 CA LYS A 27 -12.423 -3.028 3.448 1.00 0.00 C ATOM 446 C LYS A 27 -13.828 -2.418 3.547 1.00 0.00 C ATOM 447 O LYS A 27 -14.710 -3.018 4.135 1.00 0.00 O ATOM 448 CB LYS A 27 -11.453 -2.281 4.383 1.00 0.00 C ATOM 449 CG LYS A 27 -11.106 -3.174 5.583 1.00 0.00 C ATOM 450 CD LYS A 27 -10.263 -4.379 5.122 1.00 0.00 C ATOM 451 CE LYS A 27 -10.782 -5.668 5.779 1.00 0.00 C ATOM 452 NZ LYS A 27 -12.009 -6.157 5.068 1.00 0.00 N ATOM 0 H LYS A 27 -11.134 -2.362 1.872 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.454 -4.072 3.758 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.546 -2.012 3.843 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.907 -1.352 4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.555 -2.598 6.327 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.020 -3.523 6.063 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.308 -4.471 4.037 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -9.217 -4.223 5.385 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.008 -6.435 5.752 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.011 -5.483 6.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.222 -7.129 5.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.813 -5.539 5.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.844 -6.143 4.041 1.00 0.00 H new ATOM 466 N LEU A 28 -14.055 -1.258 2.931 1.00 0.00 N ATOM 467 CA LEU A 28 -15.431 -0.650 2.942 1.00 0.00 C ATOM 468 C LEU A 28 -16.368 -1.527 2.074 1.00 0.00 C ATOM 469 O LEU A 28 -17.533 -1.640 2.364 1.00 0.00 O ATOM 470 CB LEU A 28 -15.401 0.813 2.440 1.00 0.00 C ATOM 471 CG LEU A 28 -15.032 0.892 0.949 1.00 0.00 C ATOM 472 CD1 LEU A 28 -16.281 1.218 0.123 1.00 0.00 C ATOM 473 CD2 LEU A 28 -13.982 1.986 0.739 1.00 0.00 C ATOM 0 H LEU A 28 -13.349 -0.720 2.429 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.808 -0.622 3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -16.376 1.273 2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -14.680 1.384 3.025 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.628 -0.068 0.628 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -16.015 1.273 -0.933 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -17.028 0.437 0.269 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -16.690 2.176 0.444 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.721 2.042 -0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -14.386 2.945 1.064 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -13.091 1.752 1.321 1.00 0.00 H new ATOM 485 N GLN A 29 -15.844 -2.192 1.041 1.00 0.00 N ATOM 486 CA GLN A 29 -16.688 -3.117 0.194 1.00 0.00 C ATOM 487 C GLN A 29 -17.198 -4.295 1.052 1.00 0.00 C ATOM 488 O GLN A 29 -18.285 -4.810 0.843 1.00 0.00 O ATOM 489 CB GLN A 29 -15.844 -3.683 -0.959 1.00 0.00 C ATOM 490 CG GLN A 29 -15.638 -2.624 -2.044 1.00 0.00 C ATOM 491 CD GLN A 29 -14.952 -3.264 -3.255 1.00 0.00 C ATOM 492 OE1 GLN A 29 -13.741 -3.257 -3.355 1.00 0.00 O ATOM 493 NE2 GLN A 29 -15.675 -3.826 -4.186 1.00 0.00 N ATOM 0 H GLN A 29 -14.867 -2.128 0.755 1.00 0.00 H new ATOM 0 HA GLN A 29 -17.532 -2.553 -0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -14.878 -4.017 -0.580 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -16.338 -4.556 -1.384 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -16.597 -2.198 -2.338 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -15.030 -1.805 -1.658 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -16.692 -3.834 -4.107 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -15.223 -4.257 -4.993 1.00 0.00 H new ATOM 502 N ASP A 30 -16.399 -4.690 2.015 1.00 0.00 N ATOM 503 CA ASP A 30 -16.724 -5.796 2.940 1.00 0.00 C ATOM 504 C ASP A 30 -17.542 -5.245 4.120 1.00 0.00 C ATOM 505 O ASP A 30 -17.305 -4.157 4.622 1.00 0.00 O ATOM 506 CB ASP A 30 -15.397 -6.423 3.432 1.00 0.00 C ATOM 507 CG ASP A 30 -15.629 -7.533 4.473 1.00 0.00 C ATOM 508 OD1 ASP A 30 -16.448 -8.408 4.229 1.00 0.00 O ATOM 509 OD2 ASP A 30 -14.962 -7.494 5.493 1.00 0.00 O ATOM 0 H ASP A 30 -15.492 -4.261 2.196 1.00 0.00 H new ATOM 0 HA ASP A 30 -17.318 -6.561 2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -14.854 -6.833 2.581 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -14.769 -5.645 3.866 1.00 0.00 H new ATOM 514 N VAL A 31 -18.509 -6.022 4.534 1.00 0.00 N ATOM 515 CA VAL A 31 -19.440 -5.664 5.683 1.00 0.00 C ATOM 516 C VAL A 31 -20.314 -4.418 5.338 1.00 0.00 C ATOM 517 O VAL A 31 -20.820 -3.745 6.225 1.00 0.00 O ATOM 518 CB VAL A 31 -18.633 -5.418 6.995 1.00 0.00 C ATOM 519 CG1 VAL A 31 -19.566 -5.517 8.212 1.00 0.00 C ATOM 520 CG2 VAL A 31 -17.520 -6.466 7.153 1.00 0.00 C ATOM 0 H VAL A 31 -18.710 -6.930 4.114 1.00 0.00 H new ATOM 0 HA VAL A 31 -20.108 -6.510 5.842 1.00 0.00 H new ATOM 0 HB VAL A 31 -18.192 -4.423 6.936 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -18.994 -5.344 9.124 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -20.353 -4.767 8.129 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -20.014 -6.510 8.247 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -16.969 -6.276 8.074 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -17.961 -7.462 7.193 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -16.839 -6.404 6.304 1.00 0.00 H new ATOM 530 N HIS A 32 -20.518 -4.124 4.060 1.00 0.00 N ATOM 531 CA HIS A 32 -21.367 -2.948 3.653 1.00 0.00 C ATOM 532 C HIS A 32 -22.457 -3.431 2.678 1.00 0.00 C ATOM 533 O HIS A 32 -23.636 -3.376 2.987 1.00 0.00 O ATOM 534 CB HIS A 32 -20.499 -1.892 2.945 1.00 0.00 C ATOM 535 CG HIS A 32 -19.797 -0.987 3.932 1.00 0.00 C ATOM 536 ND1 HIS A 32 -19.584 0.355 3.658 1.00 0.00 N ATOM 537 CD2 HIS A 32 -19.189 -1.218 5.144 1.00 0.00 C ATOM 538 CE1 HIS A 32 -18.872 0.872 4.674 1.00 0.00 C ATOM 539 NE2 HIS A 32 -18.606 -0.044 5.608 1.00 0.00 N ATOM 0 H HIS A 32 -20.128 -4.655 3.281 1.00 0.00 H new ATOM 0 HA HIS A 32 -21.820 -2.507 4.541 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -19.759 -2.391 2.319 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -21.124 -1.292 2.283 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -19.168 -2.168 5.658 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -18.554 1.903 4.728 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -18.087 0.089 6.476 1.00 0.00 H new ATOM 547 N ASN A 33 -22.057 -3.899 1.502 1.00 0.00 N ATOM 548 CA ASN A 33 -23.038 -4.392 0.473 1.00 0.00 C ATOM 549 C ASN A 33 -22.287 -5.158 -0.636 1.00 0.00 C ATOM 550 O ASN A 33 -22.608 -6.297 -0.927 1.00 0.00 O ATOM 551 CB ASN A 33 -23.792 -3.194 -0.141 1.00 0.00 C ATOM 552 CG ASN A 33 -25.279 -3.533 -0.280 1.00 0.00 C ATOM 553 OD1 ASN A 33 -26.072 -3.396 0.749 1.00 0.00 O flip ATOM 554 ND2 ASN A 33 -25.726 -3.928 -1.337 1.00 0.00 N flip ATOM 0 H ASN A 33 -21.080 -3.958 1.215 1.00 0.00 H new ATOM 0 HA ASN A 33 -23.754 -5.061 0.950 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -23.668 -2.313 0.489 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -23.372 -2.950 -1.117 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -25.110 -4.036 -2.143 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -26.718 -4.152 -1.420 1.00 0.00 H new ATOM 561 N PHE A 34 -21.293 -4.530 -1.250 1.00 0.00 N ATOM 562 CA PHE A 34 -20.498 -5.196 -2.350 1.00 0.00 C ATOM 563 C PHE A 34 -19.075 -4.594 -2.431 1.00 0.00 C ATOM 564 O PHE A 34 -18.918 -3.402 -2.190 1.00 0.00 O ATOM 565 CB PHE A 34 -21.206 -5.050 -3.727 1.00 0.00 C ATOM 566 CG PHE A 34 -21.972 -3.738 -3.839 1.00 0.00 C ATOM 567 CD1 PHE A 34 -21.291 -2.541 -4.102 1.00 0.00 C ATOM 568 CD2 PHE A 34 -23.363 -3.728 -3.678 1.00 0.00 C ATOM 569 CE1 PHE A 34 -22.001 -1.340 -4.202 1.00 0.00 C ATOM 570 CE2 PHE A 34 -24.071 -2.526 -3.779 1.00 0.00 C ATOM 571 CZ PHE A 34 -23.391 -1.332 -4.040 1.00 0.00 C ATOM 572 OXT PHE A 34 -18.162 -5.341 -2.739 1.00 0.00 O ATOM 0 H PHE A 34 -20.999 -3.578 -1.033 1.00 0.00 H new ATOM 0 HA PHE A 34 -20.427 -6.257 -2.109 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -20.464 -5.106 -4.524 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -21.893 -5.884 -3.872 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -20.218 -2.546 -4.227 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -23.889 -4.649 -3.476 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -21.476 -0.418 -4.404 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -25.144 -2.520 -3.655 1.00 0.00 H new ATOM 0 HZ PHE A 34 -23.938 -0.404 -4.116 1.00 0.00 H new TER 582 PHE A 34