USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 336 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 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc=-0.00388 USER MOD Single : A 11 THR OG1 : rot 106:sc= 0.934 USER MOD Single : A 13 HIS : no HE2:sc= 0.0617 K(o=0.062,f=-2.4!) USER MOD Single : A 17 THR OG1 : rot 180:sc=0.000893 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0309 USER MOD Single : A 25 GLN : amide:sc= -2.19! C(o=-2.2!,f=-13!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.24! C(o=-1.2!,f=-14!) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 29:sc= 0.00207 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -5.883 37.303 -4.367 1.00 0.00 N ATOM 2 CA ASP A 2 -4.554 36.668 -4.615 1.00 0.00 C ATOM 3 C ASP A 2 -4.713 35.221 -5.097 1.00 0.00 C ATOM 4 O ASP A 2 -5.824 34.689 -5.117 1.00 0.00 O ATOM 5 CB ASP A 2 -3.742 36.713 -3.313 1.00 0.00 C ATOM 6 CG ASP A 2 -3.573 38.122 -2.784 1.00 0.00 C ATOM 7 OD1 ASP A 2 -4.597 38.827 -2.652 1.00 0.00 O ATOM 8 OD2 ASP A 2 -2.426 38.520 -2.512 1.00 0.00 O ATOM 0 HA ASP A 2 -4.033 37.217 -5.400 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.237 36.102 -2.558 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.760 36.273 -3.486 1.00 0.00 H new ATOM 15 N ASN A 3 -3.600 34.593 -5.480 1.00 0.00 N ATOM 16 CA ASN A 3 -3.619 33.209 -5.958 1.00 0.00 C ATOM 17 C ASN A 3 -2.995 32.263 -4.922 1.00 0.00 C ATOM 18 O ASN A 3 -1.786 32.025 -4.934 1.00 0.00 O ATOM 19 CB ASN A 3 -2.875 33.104 -7.296 1.00 0.00 C ATOM 20 CG ASN A 3 -3.524 32.118 -8.248 1.00 0.00 C ATOM 21 OD1 ASN A 3 -4.556 32.407 -8.846 1.00 0.00 O ATOM 22 ND2 ASN A 3 -2.924 30.945 -8.392 1.00 0.00 N ATOM 0 H ASN A 3 -2.674 35.021 -5.469 1.00 0.00 H new ATOM 0 HA ASN A 3 -4.657 32.910 -6.106 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.839 34.087 -7.766 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -1.844 32.801 -7.112 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -3.319 30.244 -9.018 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -2.067 30.744 -7.877 1.00 0.00 H new ATOM 29 N PRO A 4 -3.819 31.715 -4.004 1.00 0.00 N ATOM 30 CA PRO A 4 -3.344 30.801 -2.949 1.00 0.00 C ATOM 31 C PRO A 4 -3.020 29.383 -3.441 1.00 0.00 C ATOM 32 O PRO A 4 -2.709 28.504 -2.633 1.00 0.00 O ATOM 33 CB PRO A 4 -4.520 30.770 -1.973 1.00 0.00 C ATOM 34 CG PRO A 4 -5.719 31.012 -2.823 1.00 0.00 C ATOM 35 CD PRO A 4 -5.275 31.951 -3.912 1.00 0.00 C ATOM 0 HA PRO A 4 -2.402 31.147 -2.524 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.585 29.810 -1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.418 31.536 -1.204 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.094 30.079 -3.242 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.529 31.448 -2.239 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.776 31.736 -4.856 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.498 32.988 -3.662 1.00 0.00 H new ATOM 43 N SER A 5 -3.084 29.154 -4.758 1.00 0.00 N ATOM 44 CA SER A 5 -2.791 27.830 -5.320 1.00 0.00 C ATOM 45 C SER A 5 -1.409 27.329 -4.920 1.00 0.00 C ATOM 46 O SER A 5 -1.155 26.125 -4.912 1.00 0.00 O ATOM 47 CB SER A 5 -2.928 27.834 -6.844 1.00 0.00 C ATOM 48 OG SER A 5 -3.244 26.538 -7.325 1.00 0.00 O ATOM 0 H SER A 5 -3.334 29.861 -5.449 1.00 0.00 H new ATOM 0 HA SER A 5 -3.528 27.144 -4.902 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.706 28.537 -7.142 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.998 28.178 -7.296 1.00 0.00 H new ATOM 0 HG SER A 5 -3.329 26.563 -8.301 1.00 0.00 H new ATOM 54 N LEU A 6 -0.538 28.259 -4.572 1.00 0.00 N ATOM 55 CA LEU A 6 0.826 27.931 -4.142 1.00 0.00 C ATOM 56 C LEU A 6 0.802 26.936 -2.981 1.00 0.00 C ATOM 57 O LEU A 6 1.539 25.949 -2.978 1.00 0.00 O ATOM 58 CB LEU A 6 1.590 29.200 -3.741 1.00 0.00 C ATOM 59 CG LEU A 6 0.830 30.160 -2.823 1.00 0.00 C ATOM 60 CD1 LEU A 6 1.356 30.073 -1.401 1.00 0.00 C ATOM 61 CD2 LEU A 6 0.933 31.585 -3.340 1.00 0.00 C ATOM 0 H LEU A 6 -0.745 29.258 -4.576 1.00 0.00 H new ATOM 0 HA LEU A 6 1.343 27.469 -4.983 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.515 28.906 -3.245 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.871 29.736 -4.647 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.220 29.868 -2.819 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.802 30.764 -0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.231 29.056 -1.028 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.414 30.337 -1.388 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.387 32.254 -2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.980 31.884 -3.375 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.506 31.641 -4.341 1.00 0.00 H new ATOM 73 N SER A 7 -0.069 27.194 -2.010 1.00 0.00 N ATOM 74 CA SER A 7 -0.220 26.316 -0.849 1.00 0.00 C ATOM 75 C SER A 7 -1.082 25.103 -1.198 1.00 0.00 C ATOM 76 O SER A 7 -0.960 24.042 -0.581 1.00 0.00 O ATOM 77 CB SER A 7 -0.841 27.079 0.325 1.00 0.00 C ATOM 78 OG SER A 7 0.119 27.911 0.959 1.00 0.00 O ATOM 0 H SER A 7 -0.685 28.007 -2.002 1.00 0.00 H new ATOM 0 HA SER A 7 0.771 25.968 -0.557 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.674 27.685 -0.031 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.248 26.372 1.048 1.00 0.00 H new ATOM 0 HG SER A 7 -0.303 28.388 1.704 1.00 0.00 H new ATOM 84 N ILE A 8 -1.949 25.266 -2.197 1.00 0.00 N ATOM 85 CA ILE A 8 -2.833 24.190 -2.644 1.00 0.00 C ATOM 86 C ILE A 8 -2.077 23.153 -3.453 1.00 0.00 C ATOM 87 O ILE A 8 -2.262 21.954 -3.261 1.00 0.00 O ATOM 88 CB ILE A 8 -4.014 24.736 -3.484 1.00 0.00 C ATOM 89 CG1 ILE A 8 -4.687 25.913 -2.770 1.00 0.00 C ATOM 90 CG2 ILE A 8 -5.030 23.637 -3.757 1.00 0.00 C ATOM 91 CD1 ILE A 8 -5.666 26.670 -3.642 1.00 0.00 C ATOM 0 H ILE A 8 -2.058 26.138 -2.715 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.230 23.718 -1.745 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.618 25.089 -4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.210 25.542 -1.889 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.919 26.601 -2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.852 24.040 -4.348 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.551 22.827 -4.307 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.416 23.255 -2.812 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.104 27.489 -3.071 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.144 27.072 -4.511 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.456 25.995 -3.973 1.00 0.00 H new ATOM 103 N ASP A 9 -1.223 23.627 -4.335 1.00 0.00 N ATOM 104 CA ASP A 9 -0.414 22.751 -5.183 1.00 0.00 C ATOM 105 C ASP A 9 0.242 21.650 -4.352 1.00 0.00 C ATOM 106 O ASP A 9 0.009 20.461 -4.575 1.00 0.00 O ATOM 107 CB ASP A 9 0.650 23.563 -5.933 1.00 0.00 C ATOM 108 CG ASP A 9 1.024 22.944 -7.265 1.00 0.00 C ATOM 109 OD1 ASP A 9 1.447 21.768 -7.275 1.00 0.00 O ATOM 110 OD2 ASP A 9 0.896 23.636 -8.297 1.00 0.00 O ATOM 0 H ASP A 9 -1.064 24.622 -4.491 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.071 22.282 -5.915 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.280 24.575 -6.098 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.542 23.647 -5.312 1.00 0.00 H new ATOM 115 N LEU A 10 1.042 22.063 -3.379 1.00 0.00 N ATOM 116 CA LEU A 10 1.725 21.122 -2.491 1.00 0.00 C ATOM 117 C LEU A 10 0.720 20.304 -1.672 1.00 0.00 C ATOM 118 O LEU A 10 0.800 19.074 -1.628 1.00 0.00 O ATOM 119 CB LEU A 10 2.696 21.864 -1.561 1.00 0.00 C ATOM 120 CG LEU A 10 2.081 22.992 -0.726 1.00 0.00 C ATOM 121 CD1 LEU A 10 1.854 22.537 0.706 1.00 0.00 C ATOM 122 CD2 LEU A 10 2.977 24.221 -0.754 1.00 0.00 C ATOM 0 H LEU A 10 1.237 23.045 -3.181 1.00 0.00 H new ATOM 0 HA LEU A 10 2.296 20.432 -3.112 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.147 21.139 -0.883 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.502 22.281 -2.165 1.00 0.00 H new ATOM 0 HG LEU A 10 1.116 23.253 -1.161 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.417 23.353 1.282 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.176 21.683 0.713 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.806 22.248 1.151 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.526 25.013 -0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.955 23.968 -0.343 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.093 24.563 -1.782 1.00 0.00 H new ATOM 134 N THR A 11 -0.228 20.993 -1.033 1.00 0.00 N ATOM 135 CA THR A 11 -1.252 20.333 -0.216 1.00 0.00 C ATOM 136 C THR A 11 -2.051 19.328 -1.037 1.00 0.00 C ATOM 137 O THR A 11 -2.130 18.153 -0.675 1.00 0.00 O ATOM 138 CB THR A 11 -2.193 21.369 0.409 1.00 0.00 C ATOM 139 OG1 THR A 11 -1.459 22.389 1.065 1.00 0.00 O ATOM 140 CG2 THR A 11 -3.149 20.783 1.422 1.00 0.00 C ATOM 0 H THR A 11 -0.309 22.009 -1.065 1.00 0.00 H new ATOM 0 HA THR A 11 -0.742 19.792 0.581 1.00 0.00 H new ATOM 0 HB THR A 11 -2.768 21.766 -0.427 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.490 23.210 0.530 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.784 21.573 1.823 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.770 20.027 0.941 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.583 20.325 2.234 1.00 0.00 H new ATOM 148 N PHE A 12 -2.627 19.782 -2.150 1.00 0.00 N ATOM 149 CA PHE A 12 -3.401 18.910 -3.019 1.00 0.00 C ATOM 150 C PHE A 12 -2.531 17.780 -3.581 1.00 0.00 C ATOM 151 O PHE A 12 -3.031 16.690 -3.869 1.00 0.00 O ATOM 152 CB PHE A 12 -4.016 19.729 -4.152 1.00 0.00 C ATOM 153 CG PHE A 12 -5.513 19.805 -4.087 1.00 0.00 C ATOM 154 CD1 PHE A 12 -6.132 20.609 -3.146 1.00 0.00 C ATOM 155 CD2 PHE A 12 -6.299 19.075 -4.963 1.00 0.00 C ATOM 156 CE1 PHE A 12 -7.509 20.684 -3.077 1.00 0.00 C ATOM 157 CE2 PHE A 12 -7.678 19.145 -4.899 1.00 0.00 C ATOM 158 CZ PHE A 12 -8.283 19.951 -3.955 1.00 0.00 C ATOM 0 H PHE A 12 -2.569 20.750 -2.467 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.199 18.453 -2.434 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.607 20.739 -4.124 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.723 19.292 -5.107 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.531 21.185 -2.458 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.830 18.445 -5.704 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.980 21.315 -2.338 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -8.281 18.570 -5.586 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.360 20.008 -3.903 1.00 0.00 H new ATOM 168 N HIS A 13 -1.230 18.043 -3.723 1.00 0.00 N ATOM 169 CA HIS A 13 -0.291 17.043 -4.235 1.00 0.00 C ATOM 170 C HIS A 13 0.120 16.065 -3.134 1.00 0.00 C ATOM 171 O HIS A 13 0.149 14.852 -3.356 1.00 0.00 O ATOM 172 CB HIS A 13 0.952 17.723 -4.817 1.00 0.00 C ATOM 173 CG HIS A 13 1.728 16.861 -5.765 1.00 0.00 C ATOM 174 ND1 HIS A 13 1.834 15.492 -5.631 1.00 0.00 N ATOM 175 CD2 HIS A 13 2.448 17.185 -6.863 1.00 0.00 C ATOM 176 CE1 HIS A 13 2.586 15.013 -6.607 1.00 0.00 C ATOM 177 NE2 HIS A 13 2.972 16.021 -7.369 1.00 0.00 N ATOM 0 H HIS A 13 -0.803 18.940 -3.491 1.00 0.00 H new ATOM 0 HA HIS A 13 -0.794 16.485 -5.025 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.648 18.633 -5.335 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.605 18.025 -3.999 1.00 0.00 H new ATOM 0 HD1 HIS A 13 1.400 14.936 -4.894 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.586 18.177 -7.267 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.841 13.974 -6.756 1.00 0.00 H new ATOM 186 N LEU A 14 0.449 16.597 -1.955 1.00 0.00 N ATOM 187 CA LEU A 14 0.866 15.763 -0.828 1.00 0.00 C ATOM 188 C LEU A 14 -0.302 14.934 -0.282 1.00 0.00 C ATOM 189 O LEU A 14 -0.155 13.733 -0.050 1.00 0.00 O ATOM 190 CB LEU A 14 1.500 16.616 0.283 1.00 0.00 C ATOM 191 CG LEU A 14 0.567 17.611 0.969 1.00 0.00 C ATOM 192 CD1 LEU A 14 -0.117 16.974 2.168 1.00 0.00 C ATOM 193 CD2 LEU A 14 1.339 18.848 1.399 1.00 0.00 C ATOM 0 H LEU A 14 0.435 17.598 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 14 1.621 15.068 -1.195 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.908 15.947 1.041 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.339 17.167 -0.142 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.201 17.906 0.254 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.776 17.702 2.640 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.702 16.115 1.839 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.636 16.648 2.885 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.661 19.549 1.887 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.127 18.561 2.095 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.783 19.322 0.524 1.00 0.00 H new ATOM 205 N LEU A 15 -1.463 15.568 -0.088 1.00 0.00 N ATOM 206 CA LEU A 15 -2.640 14.857 0.421 1.00 0.00 C ATOM 207 C LEU A 15 -3.100 13.784 -0.567 1.00 0.00 C ATOM 208 O LEU A 15 -3.555 12.711 -0.166 1.00 0.00 O ATOM 209 CB LEU A 15 -3.781 15.839 0.733 1.00 0.00 C ATOM 210 CG LEU A 15 -4.657 16.243 -0.458 1.00 0.00 C ATOM 211 CD1 LEU A 15 -5.791 15.248 -0.652 1.00 0.00 C ATOM 212 CD2 LEU A 15 -5.215 17.642 -0.255 1.00 0.00 C ATOM 0 H LEU A 15 -1.612 16.560 -0.273 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.358 14.361 1.350 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.420 15.394 1.495 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.350 16.742 1.166 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.037 16.240 -1.355 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.401 15.553 -1.502 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.377 14.257 -0.839 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.408 15.220 0.246 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.835 17.914 -1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.818 17.665 0.653 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.393 18.352 -0.163 1.00 0.00 H new ATOM 224 N ARG A 16 -2.952 14.071 -1.856 1.00 0.00 N ATOM 225 CA ARG A 16 -3.321 13.128 -2.904 1.00 0.00 C ATOM 226 C ARG A 16 -2.603 11.798 -2.686 1.00 0.00 C ATOM 227 O ARG A 16 -3.233 10.751 -2.554 1.00 0.00 O ATOM 228 CB ARG A 16 -2.970 13.711 -4.268 1.00 0.00 C ATOM 229 CG ARG A 16 -3.315 12.796 -5.425 1.00 0.00 C ATOM 230 CD ARG A 16 -4.462 13.348 -6.261 1.00 0.00 C ATOM 231 NE ARG A 16 -4.238 14.747 -6.655 1.00 0.00 N ATOM 232 CZ ARG A 16 -3.525 15.127 -7.709 1.00 0.00 C ATOM 233 NH1 ARG A 16 -2.957 14.232 -8.494 1.00 0.00 N ATOM 234 NH2 ARG A 16 -3.376 16.412 -7.971 1.00 0.00 N ATOM 0 H ARG A 16 -2.577 14.955 -2.201 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.396 12.949 -2.867 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.495 14.658 -4.395 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.903 13.932 -4.296 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.437 12.662 -6.057 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.585 11.812 -5.042 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.586 12.736 -7.154 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.390 13.276 -5.694 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.659 15.476 -6.079 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.063 13.237 -8.294 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.411 14.534 -9.301 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.808 17.109 -7.365 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.829 16.708 -8.780 1.00 0.00 H new ATOM 248 N THR A 17 -1.277 11.858 -2.628 1.00 0.00 N ATOM 249 CA THR A 17 -0.456 10.669 -2.404 1.00 0.00 C ATOM 250 C THR A 17 -0.888 9.917 -1.141 1.00 0.00 C ATOM 251 O THR A 17 -0.941 8.685 -1.140 1.00 0.00 O ATOM 252 CB THR A 17 1.021 11.060 -2.294 1.00 0.00 C ATOM 253 OG1 THR A 17 1.395 11.903 -3.369 1.00 0.00 O ATOM 254 CG2 THR A 17 1.960 9.874 -2.300 1.00 0.00 C ATOM 0 H THR A 17 -0.744 12.721 -2.733 1.00 0.00 H new ATOM 0 HA THR A 17 -0.595 10.005 -3.258 1.00 0.00 H new ATOM 0 HB THR A 17 1.112 11.570 -1.335 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.341 12.144 -3.282 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.989 10.224 -2.219 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.731 9.224 -1.456 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.838 9.318 -3.230 1.00 0.00 H new ATOM 262 N LEU A 18 -1.196 10.659 -0.066 1.00 0.00 N ATOM 263 CA LEU A 18 -1.616 10.042 1.197 1.00 0.00 C ATOM 264 C LEU A 18 -2.863 9.165 1.019 1.00 0.00 C ATOM 265 O LEU A 18 -2.988 8.122 1.663 1.00 0.00 O ATOM 266 CB LEU A 18 -1.851 11.122 2.269 1.00 0.00 C ATOM 267 CG LEU A 18 -3.313 11.508 2.528 1.00 0.00 C ATOM 268 CD1 LEU A 18 -3.967 10.527 3.487 1.00 0.00 C ATOM 269 CD2 LEU A 18 -3.401 12.921 3.079 1.00 0.00 C ATOM 0 H LEU A 18 -1.162 11.678 -0.048 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.810 9.388 1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.416 10.775 3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.306 12.020 1.977 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.848 11.470 1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.003 10.820 3.657 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.938 9.525 3.058 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.429 10.531 4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.445 13.178 3.257 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.848 12.981 4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.973 13.619 2.360 1.00 0.00 H new ATOM 281 N LEU A 19 -3.780 9.587 0.147 1.00 0.00 N ATOM 282 CA LEU A 19 -5.007 8.820 -0.097 1.00 0.00 C ATOM 283 C LEU A 19 -4.872 7.891 -1.308 1.00 0.00 C ATOM 284 O LEU A 19 -5.481 6.820 -1.345 1.00 0.00 O ATOM 285 CB LEU A 19 -6.207 9.761 -0.271 1.00 0.00 C ATOM 286 CG LEU A 19 -6.151 10.689 -1.489 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.799 10.030 -2.697 1.00 0.00 C ATOM 288 CD2 LEU A 19 -6.829 12.012 -1.180 1.00 0.00 C ATOM 0 H LEU A 19 -3.700 10.446 -0.398 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.176 8.192 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.112 9.157 -0.338 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.298 10.374 0.626 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.104 10.882 -1.724 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.749 10.706 -3.551 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.272 9.106 -2.934 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.842 9.805 -2.473 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.780 12.659 -2.056 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.872 11.834 -0.918 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.322 12.494 -0.344 1.00 0.00 H new ATOM 300 N GLU A 20 -4.077 8.302 -2.294 1.00 0.00 N ATOM 301 CA GLU A 20 -3.871 7.505 -3.504 1.00 0.00 C ATOM 302 C GLU A 20 -3.217 6.166 -3.195 1.00 0.00 C ATOM 303 O GLU A 20 -3.567 5.132 -3.775 1.00 0.00 O ATOM 304 CB GLU A 20 -3.044 8.290 -4.526 1.00 0.00 C ATOM 305 CG GLU A 20 -3.673 8.337 -5.913 1.00 0.00 C ATOM 306 CD GLU A 20 -4.208 9.711 -6.271 1.00 0.00 C ATOM 307 OE1 GLU A 20 -5.179 10.159 -5.626 1.00 0.00 O ATOM 308 OE2 GLU A 20 -3.652 10.342 -7.197 1.00 0.00 O ATOM 0 H GLU A 20 -3.564 9.183 -2.280 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.851 7.295 -3.932 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.906 9.309 -4.164 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.053 7.842 -4.601 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.931 8.037 -6.653 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.485 7.612 -5.963 1.00 0.00 H new ATOM 315 N LEU A 21 -2.294 6.195 -2.261 1.00 0.00 N ATOM 316 CA LEU A 21 -1.585 4.987 -1.827 1.00 0.00 C ATOM 317 C LEU A 21 -2.581 3.919 -1.376 1.00 0.00 C ATOM 318 O LEU A 21 -2.350 2.722 -1.570 1.00 0.00 O ATOM 319 CB LEU A 21 -0.590 5.308 -0.702 1.00 0.00 C ATOM 320 CG LEU A 21 -1.206 5.812 0.607 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.526 4.651 1.533 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.264 6.788 1.292 1.00 0.00 C ATOM 0 H LEU A 21 -2.006 7.045 -1.776 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.020 4.600 -2.675 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.011 4.410 -0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.111 6.060 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.136 6.329 0.371 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.962 5.032 2.456 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.235 3.982 1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.611 4.106 1.762 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.715 7.138 2.221 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.680 6.289 1.512 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.080 7.638 0.635 1.00 0.00 H new ATOM 334 N ALA A 22 -3.704 4.359 -0.799 1.00 0.00 N ATOM 335 CA ALA A 22 -4.748 3.440 -0.353 1.00 0.00 C ATOM 336 C ALA A 22 -5.221 2.575 -1.518 1.00 0.00 C ATOM 337 O ALA A 22 -5.441 1.374 -1.366 1.00 0.00 O ATOM 338 CB ALA A 22 -5.909 4.213 0.260 1.00 0.00 C ATOM 0 H ALA A 22 -3.910 5.344 -0.632 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.337 2.784 0.414 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.679 3.514 0.587 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.553 4.787 1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.327 4.891 -0.484 1.00 0.00 H new ATOM 344 N ARG A 23 -5.338 3.194 -2.693 1.00 0.00 N ATOM 345 CA ARG A 23 -5.748 2.484 -3.906 1.00 0.00 C ATOM 346 C ARG A 23 -4.664 1.487 -4.300 1.00 0.00 C ATOM 347 O ARG A 23 -4.940 0.309 -4.536 1.00 0.00 O ATOM 348 CB ARG A 23 -6.004 3.465 -5.067 1.00 0.00 C ATOM 349 CG ARG A 23 -6.692 4.767 -4.665 1.00 0.00 C ATOM 350 CD ARG A 23 -8.176 4.565 -4.401 1.00 0.00 C ATOM 351 NE ARG A 23 -8.422 4.009 -3.069 1.00 0.00 N ATOM 352 CZ ARG A 23 -9.627 3.815 -2.547 1.00 0.00 C ATOM 353 NH1 ARG A 23 -10.714 4.164 -3.212 1.00 0.00 N ATOM 354 NH2 ARG A 23 -9.739 3.275 -1.352 1.00 0.00 N ATOM 0 H ARG A 23 -5.154 4.188 -2.831 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.679 1.956 -3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.051 3.705 -5.538 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.615 2.965 -5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.215 5.169 -3.771 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.561 5.506 -5.455 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.695 5.518 -4.498 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.592 3.897 -5.156 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.612 3.753 -2.504 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.632 4.587 -4.136 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.635 4.010 -2.801 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.903 3.008 -0.832 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.662 3.123 -0.945 1.00 0.00 H new ATOM 368 N THR A 24 -3.422 1.970 -4.337 1.00 0.00 N ATOM 369 CA THR A 24 -2.271 1.130 -4.667 1.00 0.00 C ATOM 370 C THR A 24 -2.174 -0.024 -3.677 1.00 0.00 C ATOM 371 O THR A 24 -2.021 -1.182 -4.071 1.00 0.00 O ATOM 372 CB THR A 24 -0.979 1.954 -4.638 1.00 0.00 C ATOM 373 OG1 THR A 24 -1.205 3.271 -5.109 1.00 0.00 O ATOM 374 CG2 THR A 24 0.134 1.358 -5.472 1.00 0.00 C ATOM 0 H THR A 24 -3.187 2.943 -4.142 1.00 0.00 H new ATOM 0 HA THR A 24 -2.406 0.731 -5.673 1.00 0.00 H new ATOM 0 HB THR A 24 -0.670 1.956 -3.593 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.367 3.777 -5.079 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.018 1.992 -5.406 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.374 0.362 -5.100 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.187 1.290 -6.512 1.00 0.00 H new ATOM 382 N GLN A 25 -2.292 0.300 -2.388 1.00 0.00 N ATOM 383 CA GLN A 25 -2.247 -0.713 -1.345 1.00 0.00 C ATOM 384 C GLN A 25 -3.427 -1.661 -1.503 1.00 0.00 C ATOM 385 O GLN A 25 -3.252 -2.878 -1.549 1.00 0.00 O ATOM 386 CB GLN A 25 -2.245 -0.066 0.043 1.00 0.00 C ATOM 387 CG GLN A 25 -1.170 -0.621 0.971 1.00 0.00 C ATOM 388 CD GLN A 25 0.219 -0.578 0.358 1.00 0.00 C ATOM 389 OE1 GLN A 25 0.572 -1.415 -0.475 1.00 0.00 O ATOM 390 NE2 GLN A 25 1.015 0.402 0.760 1.00 0.00 N ATOM 0 H GLN A 25 -2.419 1.253 -2.048 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.323 -1.282 -1.443 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.100 1.009 -0.066 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.222 -0.211 0.504 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.169 -0.051 1.900 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.416 -1.651 1.229 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.686 1.075 1.452 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.957 0.483 0.378 1.00 0.00 H new ATOM 399 N SER A 26 -4.627 -1.093 -1.632 1.00 0.00 N ATOM 400 CA SER A 26 -5.833 -1.895 -1.833 1.00 0.00 C ATOM 401 C SER A 26 -5.662 -2.789 -3.054 1.00 0.00 C ATOM 402 O SER A 26 -6.071 -3.946 -3.043 1.00 0.00 O ATOM 403 CB SER A 26 -7.063 -1.002 -2.008 1.00 0.00 C ATOM 404 OG SER A 26 -8.259 -1.695 -1.673 1.00 0.00 O ATOM 0 H SER A 26 -4.789 -0.086 -1.601 1.00 0.00 H new ATOM 0 HA SER A 26 -5.984 -2.514 -0.949 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.965 -0.117 -1.379 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.119 -0.655 -3.040 1.00 0.00 H new ATOM 0 HG SER A 26 -9.027 -1.099 -1.793 1.00 0.00 H new ATOM 410 N GLN A 27 -5.036 -2.242 -4.102 1.00 0.00 N ATOM 411 CA GLN A 27 -4.784 -2.991 -5.333 1.00 0.00 C ATOM 412 C GLN A 27 -4.156 -4.348 -5.027 1.00 0.00 C ATOM 413 O GLN A 27 -4.553 -5.364 -5.597 1.00 0.00 O ATOM 414 CB GLN A 27 -3.892 -2.186 -6.280 1.00 0.00 C ATOM 415 CG GLN A 27 -4.164 -2.472 -7.747 1.00 0.00 C ATOM 416 CD GLN A 27 -5.574 -2.092 -8.159 1.00 0.00 C ATOM 417 OE1 GLN A 27 -6.545 -2.750 -7.782 1.00 0.00 O ATOM 418 NE2 GLN A 27 -5.700 -1.022 -8.926 1.00 0.00 N ATOM 0 H GLN A 27 -4.695 -1.281 -4.120 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.741 -3.165 -5.825 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.039 -1.123 -6.091 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.847 -2.408 -6.061 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.449 -1.923 -8.360 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.004 -3.532 -7.943 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.872 -0.503 -9.218 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.626 -0.716 -9.226 1.00 0.00 H new ATOM 427 N ARG A 28 -3.208 -4.367 -4.096 1.00 0.00 N ATOM 428 CA ARG A 28 -2.576 -5.615 -3.684 1.00 0.00 C ATOM 429 C ARG A 28 -3.362 -6.217 -2.520 1.00 0.00 C ATOM 430 O ARG A 28 -3.578 -7.429 -2.465 1.00 0.00 O ATOM 431 CB ARG A 28 -1.102 -5.414 -3.314 1.00 0.00 C ATOM 432 CG ARG A 28 -0.864 -4.353 -2.258 1.00 0.00 C ATOM 433 CD ARG A 28 0.598 -4.303 -1.844 1.00 0.00 C ATOM 434 NE ARG A 28 1.481 -4.067 -2.994 1.00 0.00 N ATOM 435 CZ ARG A 28 1.941 -2.874 -3.363 1.00 0.00 C ATOM 436 NH1 ARG A 28 1.665 -1.789 -2.660 1.00 0.00 N ATOM 437 NH2 ARG A 28 2.695 -2.770 -4.440 1.00 0.00 N ATOM 0 H ARG A 28 -2.862 -3.537 -3.615 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.592 -6.308 -4.526 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.696 -6.361 -2.959 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.547 -5.146 -4.213 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.169 -3.380 -2.642 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.484 -4.560 -1.386 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.741 -3.512 -1.107 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.872 -5.241 -1.362 1.00 0.00 H new ATOM 0 HE ARG A 28 1.762 -4.875 -3.549 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.091 -1.858 -1.820 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.026 -0.883 -2.958 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.923 -3.601 -4.985 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.050 -1.858 -4.728 1.00 0.00 H new ATOM 451 N GLU A 29 -3.821 -5.349 -1.615 1.00 0.00 N ATOM 452 CA GLU A 29 -4.620 -5.769 -0.466 1.00 0.00 C ATOM 453 C GLU A 29 -5.806 -6.614 -0.923 1.00 0.00 C ATOM 454 O GLU A 29 -6.057 -7.685 -0.383 1.00 0.00 O ATOM 455 CB GLU A 29 -5.113 -4.541 0.310 1.00 0.00 C ATOM 456 CG GLU A 29 -5.022 -4.688 1.821 1.00 0.00 C ATOM 457 CD GLU A 29 -6.378 -4.667 2.499 1.00 0.00 C ATOM 458 OE1 GLU A 29 -7.137 -3.697 2.283 1.00 0.00 O ATOM 459 OE2 GLU A 29 -6.679 -5.617 3.248 1.00 0.00 O ATOM 0 H GLU A 29 -3.650 -4.344 -1.659 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.995 -6.374 0.191 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.530 -3.672 0.004 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.149 -4.342 0.036 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.516 -5.624 2.060 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.408 -3.882 2.223 1.00 0.00 H new ATOM 466 N ARG A 30 -6.519 -6.127 -1.937 1.00 0.00 N ATOM 467 CA ARG A 30 -7.673 -6.832 -2.494 1.00 0.00 C ATOM 468 C ARG A 30 -7.297 -8.248 -2.931 1.00 0.00 C ATOM 469 O ARG A 30 -8.051 -9.200 -2.709 1.00 0.00 O ATOM 470 CB ARG A 30 -8.252 -6.051 -3.679 1.00 0.00 C ATOM 471 CG ARG A 30 -7.342 -6.040 -4.900 1.00 0.00 C ATOM 472 CD ARG A 30 -7.833 -5.107 -6.004 1.00 0.00 C ATOM 473 NE ARG A 30 -9.178 -4.581 -5.747 1.00 0.00 N ATOM 474 CZ ARG A 30 -9.594 -3.375 -6.105 1.00 0.00 C ATOM 475 NH1 ARG A 30 -8.821 -2.573 -6.815 1.00 0.00 N ATOM 476 NH2 ARG A 30 -10.804 -2.977 -5.769 1.00 0.00 N ATOM 0 H ARG A 30 -6.315 -5.238 -2.394 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.430 -6.907 -1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.213 -6.485 -3.955 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.443 -5.024 -3.369 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.340 -5.738 -4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.263 -7.052 -5.296 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.136 -4.275 -6.107 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.833 -5.643 -6.953 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.839 -5.186 -5.259 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.889 -2.879 -7.095 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.156 -1.647 -7.083 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.415 -3.596 -5.236 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.130 -2.050 -6.042 1.00 0.00 H new ATOM 490 N ALA A 31 -6.114 -8.382 -3.531 1.00 0.00 N ATOM 491 CA ALA A 31 -5.620 -9.678 -3.976 1.00 0.00 C ATOM 492 C ALA A 31 -5.286 -10.538 -2.768 1.00 0.00 C ATOM 493 O ALA A 31 -5.622 -11.722 -2.718 1.00 0.00 O ATOM 494 CB ALA A 31 -4.403 -9.504 -4.876 1.00 0.00 C ATOM 0 H ALA A 31 -5.481 -7.604 -3.719 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.395 -10.178 -4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.047 -10.482 -5.199 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.677 -8.911 -5.748 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.613 -8.994 -4.325 1.00 0.00 H new ATOM 500 N GLU A 32 -4.650 -9.914 -1.780 1.00 0.00 N ATOM 501 CA GLU A 32 -4.293 -10.600 -0.543 1.00 0.00 C ATOM 502 C GLU A 32 -5.551 -10.927 0.248 1.00 0.00 C ATOM 503 O GLU A 32 -5.760 -12.064 0.652 1.00 0.00 O ATOM 504 CB GLU A 32 -3.345 -9.746 0.299 1.00 0.00 C ATOM 505 CG GLU A 32 -1.949 -10.342 0.423 1.00 0.00 C ATOM 506 CD GLU A 32 -0.925 -9.344 0.923 1.00 0.00 C ATOM 507 OE1 GLU A 32 -0.677 -8.343 0.217 1.00 0.00 O ATOM 508 OE2 GLU A 32 -0.366 -9.569 2.015 1.00 0.00 O ATOM 0 H GLU A 32 -4.371 -8.933 -1.813 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.779 -11.527 -0.797 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.271 -8.753 -0.144 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.769 -9.620 1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.982 -11.193 1.103 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.634 -10.722 -0.549 1.00 0.00 H new ATOM 515 N GLN A 33 -6.406 -9.933 0.443 1.00 0.00 N ATOM 516 CA GLN A 33 -7.656 -10.138 1.160 1.00 0.00 C ATOM 517 C GLN A 33 -8.407 -11.328 0.566 1.00 0.00 C ATOM 518 O GLN A 33 -8.928 -12.173 1.297 1.00 0.00 O ATOM 519 CB GLN A 33 -8.517 -8.874 1.087 1.00 0.00 C ATOM 520 CG GLN A 33 -8.441 -8.001 2.330 1.00 0.00 C ATOM 521 CD GLN A 33 -9.809 -7.639 2.874 1.00 0.00 C ATOM 522 OE1 GLN A 33 -10.449 -6.702 2.405 1.00 0.00 O ATOM 523 NE2 GLN A 33 -10.270 -8.384 3.866 1.00 0.00 N ATOM 0 H GLN A 33 -6.257 -8.979 0.115 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.436 -10.349 2.207 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.208 -8.286 0.223 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.555 -9.163 0.921 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -7.874 -8.522 3.101 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -7.894 -7.088 2.095 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.708 -9.154 4.229 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -11.187 -8.188 4.268 1.00 0.00 H new ATOM 532 N ASN A 34 -8.424 -11.403 -0.768 1.00 0.00 N ATOM 533 CA ASN A 34 -9.075 -12.503 -1.468 1.00 0.00 C ATOM 534 C ASN A 34 -8.484 -13.840 -1.013 1.00 0.00 C ATOM 535 O ASN A 34 -9.220 -14.771 -0.690 1.00 0.00 O ATOM 536 CB ASN A 34 -8.920 -12.331 -2.983 1.00 0.00 C ATOM 537 CG ASN A 34 -10.251 -12.356 -3.712 1.00 0.00 C ATOM 538 OD1 ASN A 34 -10.772 -13.417 -4.040 1.00 0.00 O ATOM 539 ND2 ASN A 34 -10.809 -11.182 -3.970 1.00 0.00 N ATOM 0 H ASN A 34 -7.992 -10.712 -1.381 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.138 -12.496 -1.228 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.415 -11.387 -3.188 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -8.282 -13.125 -3.372 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.704 -11.139 -4.458 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.344 -10.322 -3.681 1.00 0.00 H new ATOM 546 N ARG A 35 -7.149 -13.925 -0.960 1.00 0.00 N ATOM 547 CA ARG A 35 -6.489 -15.149 -0.513 1.00 0.00 C ATOM 548 C ARG A 35 -6.608 -15.305 1.005 1.00 0.00 C ATOM 549 O ARG A 35 -6.735 -16.422 1.510 1.00 0.00 O ATOM 550 CB ARG A 35 -5.022 -15.195 -0.971 1.00 0.00 C ATOM 551 CG ARG A 35 -4.097 -14.292 -0.180 1.00 0.00 C ATOM 552 CD ARG A 35 -2.697 -14.254 -0.775 1.00 0.00 C ATOM 553 NE ARG A 35 -1.989 -15.527 -0.612 1.00 0.00 N ATOM 554 CZ ARG A 35 -0.734 -15.739 -0.991 1.00 0.00 C ATOM 555 NH1 ARG A 35 -0.026 -14.769 -1.541 1.00 0.00 N ATOM 556 NH2 ARG A 35 -0.187 -16.925 -0.815 1.00 0.00 N ATOM 0 H ARG A 35 -6.515 -13.169 -1.218 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.997 -15.994 -0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.662 -16.221 -0.896 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.972 -14.915 -2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.508 -13.283 -0.155 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.044 -14.640 0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.762 -14.010 -1.835 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.124 -13.458 -0.299 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.493 -16.301 -0.179 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.443 -13.848 -1.678 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.937 -14.941 -1.829 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.727 -17.678 -0.389 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.777 -17.090 -1.105 1.00 0.00 H new ATOM 570 N ILE A 36 -6.604 -14.181 1.725 1.00 0.00 N ATOM 571 CA ILE A 36 -6.748 -14.202 3.183 1.00 0.00 C ATOM 572 C ILE A 36 -8.095 -14.808 3.564 1.00 0.00 C ATOM 573 O ILE A 36 -8.177 -15.698 4.412 1.00 0.00 O ATOM 574 CB ILE A 36 -6.630 -12.785 3.796 1.00 0.00 C ATOM 575 CG1 ILE A 36 -5.218 -12.232 3.603 1.00 0.00 C ATOM 576 CG2 ILE A 36 -6.987 -12.809 5.278 1.00 0.00 C ATOM 577 CD1 ILE A 36 -5.120 -10.736 3.815 1.00 0.00 C ATOM 0 H ILE A 36 -6.503 -13.248 1.325 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.937 -14.811 3.583 1.00 0.00 H new ATOM 0 HB ILE A 36 -7.334 -12.132 3.280 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.542 -12.734 4.295 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.877 -12.471 2.596 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.898 -11.804 5.690 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -8.011 -13.162 5.400 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.308 -13.479 5.805 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -4.090 -10.413 3.662 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.770 -10.225 3.105 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -5.429 -10.491 4.831 1.00 0.00 H new ATOM 589 N ILE A 37 -9.145 -14.326 2.907 1.00 0.00 N ATOM 590 CA ILE A 37 -10.500 -14.822 3.144 1.00 0.00 C ATOM 591 C ILE A 37 -10.654 -16.249 2.609 1.00 0.00 C ATOM 592 O ILE A 37 -11.310 -17.087 3.233 1.00 0.00 O ATOM 593 CB ILE A 37 -11.564 -13.909 2.489 1.00 0.00 C ATOM 594 CG1 ILE A 37 -11.464 -12.479 3.033 1.00 0.00 C ATOM 595 CG2 ILE A 37 -12.962 -14.463 2.721 1.00 0.00 C ATOM 596 CD1 ILE A 37 -11.369 -12.403 4.542 1.00 0.00 C ATOM 0 H ILE A 37 -9.085 -13.590 2.204 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.660 -14.819 4.222 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.373 -13.884 1.416 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.589 -11.996 2.599 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -12.336 -11.914 2.705 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -13.696 -13.807 2.253 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.036 -15.459 2.285 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -13.158 -14.520 3.792 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -11.301 -11.360 4.850 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -12.256 -12.856 4.986 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.481 -12.939 4.878 1.00 0.00 H new ATOM 608 N PHE A 38 -10.038 -16.520 1.454 1.00 0.00 N ATOM 609 CA PHE A 38 -10.095 -17.845 0.829 1.00 0.00 C ATOM 610 C PHE A 38 -9.710 -18.951 1.814 1.00 0.00 C ATOM 611 O PHE A 38 -10.333 -20.012 1.838 1.00 0.00 O ATOM 612 CB PHE A 38 -9.171 -17.889 -0.392 1.00 0.00 C ATOM 613 CG PHE A 38 -9.885 -18.197 -1.678 1.00 0.00 C ATOM 614 CD1 PHE A 38 -10.374 -19.468 -1.925 1.00 0.00 C ATOM 615 CD2 PHE A 38 -10.065 -17.215 -2.637 1.00 0.00 C ATOM 616 CE1 PHE A 38 -11.031 -19.754 -3.108 1.00 0.00 C ATOM 617 CE2 PHE A 38 -10.721 -17.494 -3.821 1.00 0.00 C ATOM 618 CZ PHE A 38 -11.203 -18.766 -4.057 1.00 0.00 C ATOM 0 H PHE A 38 -9.492 -15.836 0.931 1.00 0.00 H new ATOM 0 HA PHE A 38 -11.124 -18.020 0.515 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.665 -16.928 -0.489 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -8.399 -18.641 -0.226 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -10.241 -20.245 -1.186 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -9.688 -16.219 -2.458 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -11.409 -20.749 -3.289 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -10.856 -16.718 -4.560 1.00 0.00 H new ATOM 0 HZ PHE A 38 -11.714 -18.988 -4.982 1.00 0.00 H new ATOM 628 N ASP A 39 -8.685 -18.692 2.624 1.00 0.00 N ATOM 629 CA ASP A 39 -8.215 -19.658 3.614 1.00 0.00 C ATOM 630 C ASP A 39 -9.061 -19.637 4.901 1.00 0.00 C ATOM 631 O ASP A 39 -8.669 -20.213 5.918 1.00 0.00 O ATOM 632 CB ASP A 39 -6.745 -19.381 3.949 1.00 0.00 C ATOM 633 CG ASP A 39 -5.814 -20.458 3.429 1.00 0.00 C ATOM 634 OD1 ASP A 39 -5.843 -21.580 3.973 1.00 0.00 O ATOM 635 OD2 ASP A 39 -5.054 -20.175 2.480 1.00 0.00 O ATOM 0 H ASP A 39 -8.162 -17.816 2.613 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.317 -20.651 3.177 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.455 -18.420 3.525 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -6.632 -19.300 5.030 1.00 0.00 H new ATOM 640 N SER A 40 -10.217 -18.972 4.860 1.00 0.00 N ATOM 641 CA SER A 40 -11.095 -18.888 6.026 1.00 0.00 C ATOM 642 C SER A 40 -12.570 -18.901 5.611 1.00 0.00 C ATOM 643 O SER A 40 -13.343 -18.019 5.990 1.00 0.00 O ATOM 644 CB SER A 40 -10.772 -17.624 6.826 1.00 0.00 C ATOM 645 OG SER A 40 -9.849 -17.902 7.868 1.00 0.00 O ATOM 0 H SER A 40 -10.565 -18.485 4.034 1.00 0.00 H new ATOM 0 HA SER A 40 -10.921 -19.762 6.654 1.00 0.00 H new ATOM 0 HB2 SER A 40 -10.358 -16.865 6.162 1.00 0.00 H new ATOM 0 HB3 SER A 40 -11.689 -17.212 7.248 1.00 0.00 H new ATOM 0 HG SER A 40 -9.283 -18.659 7.610 1.00 0.00 H new ATOM 651 N VAL A 41 -12.946 -19.913 4.831 1.00 0.00 N ATOM 652 CA VAL A 41 -14.326 -20.057 4.356 1.00 0.00 C ATOM 653 C VAL A 41 -15.023 -21.265 4.994 1.00 0.00 C ATOM 654 O VAL A 41 -16.265 -21.225 5.126 1.00 0.00 O ATOM 655 CB VAL A 41 -14.387 -20.192 2.818 1.00 0.00 C ATOM 656 CG1 VAL A 41 -13.971 -18.892 2.148 1.00 0.00 C ATOM 657 CG2 VAL A 41 -13.515 -21.343 2.335 1.00 0.00 C ATOM 658 OXT VAL A 41 -14.325 -22.242 5.350 1.00 0.00 O ATOM 0 H VAL A 41 -12.315 -20.648 4.513 1.00 0.00 H new ATOM 0 HA VAL A 41 -14.849 -19.148 4.655 1.00 0.00 H new ATOM 0 HB VAL A 41 -15.419 -20.409 2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.021 -19.008 1.065 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -14.643 -18.092 2.458 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.951 -18.643 2.439 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -13.577 -21.415 1.249 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.481 -21.164 2.629 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -13.863 -22.275 2.781 1.00 0.00 H new TER 668 VAL A 41