USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=7 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= 0.0408 K(o=0.041,f=-10!) USER MOD Single : A 5 SER OG : rot -46:sc= 0.614 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0376 USER MOD Single : A 11 THR OG1 : rot 98:sc= 0.874 USER MOD Single : A 13 HIS : no HD1:sc= -0.623 X(o=-0.62,f=-0.24) USER MOD Single : A 17 THR OG1 : rot 110:sc= 1.28 USER MOD Single : A 24 THR OG1 : rot 108:sc= 1.18 USER MOD Single : A 25 GLN : amide:sc= -2.27! C(o=-2.3!,f=-9.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.595 K(o=-0.6,f=-7.9!) USER MOD Single : A 33 GLN : amide:sc= 1.19 K(o=1.2,f=-2.2!) USER MOD Single : A 34 ASN : amide:sc= 0.513 K(o=0.51,f=0) USER MOD Single : A 40 SER OG : rot -93:sc= 0.964 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 4.690 35.650 -4.044 1.00 0.00 N ATOM 2 CA ASP A 2 3.746 35.607 -5.196 1.00 0.00 C ATOM 3 C ASP A 2 3.276 34.174 -5.468 1.00 0.00 C ATOM 4 O ASP A 2 3.488 33.289 -4.642 1.00 0.00 O ATOM 5 CB ASP A 2 4.463 36.186 -6.422 1.00 0.00 C ATOM 6 CG ASP A 2 5.653 35.349 -6.832 1.00 0.00 C ATOM 7 OD1 ASP A 2 6.539 35.135 -5.980 1.00 0.00 O ATOM 8 OD2 ASP A 2 5.689 34.900 -7.992 1.00 0.00 O ATOM 0 HA ASP A 2 2.859 36.198 -4.968 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.762 36.251 -7.254 1.00 0.00 H new ATOM 0 HB3 ASP A 2 4.793 37.202 -6.203 1.00 0.00 H new ATOM 15 N ASN A 3 2.651 33.957 -6.631 1.00 0.00 N ATOM 16 CA ASN A 3 2.157 32.638 -7.024 1.00 0.00 C ATOM 17 C ASN A 3 1.153 32.083 -6.004 1.00 0.00 C ATOM 18 O ASN A 3 1.534 31.474 -5.002 1.00 0.00 O ATOM 19 CB ASN A 3 3.335 31.676 -7.198 1.00 0.00 C ATOM 20 CG ASN A 3 2.917 30.315 -7.725 1.00 0.00 C ATOM 21 OD1 ASN A 3 1.768 29.897 -7.574 1.00 0.00 O ATOM 22 ND2 ASN A 3 3.849 29.613 -8.351 1.00 0.00 N ATOM 0 H ASN A 3 2.476 34.688 -7.321 1.00 0.00 H new ATOM 0 HA ASN A 3 1.632 32.740 -7.974 1.00 0.00 H new ATOM 0 HB2 ASN A 3 4.059 32.118 -7.882 1.00 0.00 H new ATOM 0 HB3 ASN A 3 3.838 31.549 -6.239 1.00 0.00 H new ATOM 0 HD21 ASN A 3 3.626 28.692 -8.728 1.00 0.00 H new ATOM 0 HD22 ASN A 3 4.790 29.993 -8.456 1.00 0.00 H new ATOM 29 N PRO A 4 -0.157 32.276 -6.256 1.00 0.00 N ATOM 30 CA PRO A 4 -1.217 31.790 -5.357 1.00 0.00 C ATOM 31 C PRO A 4 -1.366 30.262 -5.343 1.00 0.00 C ATOM 32 O PRO A 4 -2.222 29.731 -4.637 1.00 0.00 O ATOM 33 CB PRO A 4 -2.481 32.446 -5.920 1.00 0.00 C ATOM 34 CG PRO A 4 -2.180 32.674 -7.360 1.00 0.00 C ATOM 35 CD PRO A 4 -0.709 32.977 -7.433 1.00 0.00 C ATOM 0 HA PRO A 4 -1.000 32.044 -4.319 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -3.351 31.801 -5.795 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.702 33.383 -5.409 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.427 31.794 -7.954 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.769 33.502 -7.755 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.269 32.612 -8.361 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.517 34.049 -7.389 1.00 0.00 H new ATOM 43 N SER A 5 -0.537 29.558 -6.119 1.00 0.00 N ATOM 44 CA SER A 5 -0.596 28.094 -6.177 1.00 0.00 C ATOM 45 C SER A 5 0.718 27.441 -5.733 1.00 0.00 C ATOM 46 O SER A 5 0.895 26.230 -5.895 1.00 0.00 O ATOM 47 CB SER A 5 -0.951 27.640 -7.594 1.00 0.00 C ATOM 48 OG SER A 5 -1.245 26.253 -7.628 1.00 0.00 O ATOM 0 H SER A 5 0.180 29.975 -6.713 1.00 0.00 H new ATOM 0 HA SER A 5 -1.371 27.773 -5.481 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.810 28.206 -7.956 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.121 27.855 -8.267 1.00 0.00 H new ATOM 0 HG SER A 5 -0.560 25.761 -7.129 1.00 0.00 H new ATOM 54 N LEU A 6 1.627 28.232 -5.163 1.00 0.00 N ATOM 55 CA LEU A 6 2.913 27.708 -4.696 1.00 0.00 C ATOM 56 C LEU A 6 2.728 26.711 -3.550 1.00 0.00 C ATOM 57 O LEU A 6 3.447 25.716 -3.461 1.00 0.00 O ATOM 58 CB LEU A 6 3.844 28.854 -4.273 1.00 0.00 C ATOM 59 CG LEU A 6 3.600 29.406 -2.870 1.00 0.00 C ATOM 60 CD1 LEU A 6 4.526 28.747 -1.862 1.00 0.00 C ATOM 61 CD2 LEU A 6 3.781 30.914 -2.849 1.00 0.00 C ATOM 0 H LEU A 6 1.499 29.233 -5.013 1.00 0.00 H new ATOM 0 HA LEU A 6 3.375 27.175 -5.527 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.875 28.505 -4.335 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.740 29.669 -4.990 1.00 0.00 H new ATOM 0 HG LEU A 6 2.572 29.177 -2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.334 29.156 -0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.347 27.672 -1.852 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.562 28.940 -2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.603 31.288 -1.841 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.798 31.163 -3.154 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.073 31.375 -3.537 1.00 0.00 H new ATOM 73 N SER A 7 1.755 26.978 -2.681 1.00 0.00 N ATOM 74 CA SER A 7 1.467 26.098 -1.547 1.00 0.00 C ATOM 75 C SER A 7 0.551 24.941 -1.957 1.00 0.00 C ATOM 76 O SER A 7 0.514 23.906 -1.289 1.00 0.00 O ATOM 77 CB SER A 7 0.828 26.890 -0.402 1.00 0.00 C ATOM 78 OG SER A 7 -0.118 27.830 -0.893 1.00 0.00 O ATOM 0 H SER A 7 1.151 27.798 -2.740 1.00 0.00 H new ATOM 0 HA SER A 7 2.414 25.679 -1.206 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.338 26.204 0.289 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.603 27.410 0.161 1.00 0.00 H new ATOM 0 HG SER A 7 -0.512 28.321 -0.142 1.00 0.00 H new ATOM 84 N ILE A 8 -0.185 25.120 -3.053 1.00 0.00 N ATOM 85 CA ILE A 8 -1.102 24.091 -3.550 1.00 0.00 C ATOM 86 C ILE A 8 -0.359 22.959 -4.231 1.00 0.00 C ATOM 87 O ILE A 8 -0.641 21.788 -3.984 1.00 0.00 O ATOM 88 CB ILE A 8 -2.146 24.684 -4.526 1.00 0.00 C ATOM 89 CG1 ILE A 8 -2.800 25.931 -3.923 1.00 0.00 C ATOM 90 CG2 ILE A 8 -3.207 23.648 -4.871 1.00 0.00 C ATOM 91 CD1 ILE A 8 -3.638 26.712 -4.911 1.00 0.00 C ATOM 0 H ILE A 8 -0.165 25.970 -3.616 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.621 23.693 -2.678 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.630 24.971 -5.442 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.427 25.632 -3.083 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.022 26.582 -3.524 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.932 24.084 -5.558 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.734 22.786 -5.341 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.716 23.331 -3.961 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.070 27.581 -4.415 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.011 27.042 -5.739 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.438 26.077 -5.292 1.00 0.00 H new ATOM 103 N ASP A 9 0.589 23.320 -5.071 1.00 0.00 N ATOM 104 CA ASP A 9 1.398 22.339 -5.801 1.00 0.00 C ATOM 105 C ASP A 9 1.901 21.236 -4.868 1.00 0.00 C ATOM 106 O ASP A 9 1.620 20.052 -5.070 1.00 0.00 O ATOM 107 CB ASP A 9 2.580 23.030 -6.490 1.00 0.00 C ATOM 108 CG ASP A 9 3.364 22.084 -7.376 1.00 0.00 C ATOM 109 OD1 ASP A 9 2.969 21.900 -8.545 1.00 0.00 O ATOM 110 OD2 ASP A 9 4.371 21.523 -6.897 1.00 0.00 O ATOM 0 H ASP A 9 0.827 24.291 -5.273 1.00 0.00 H new ATOM 0 HA ASP A 9 0.766 21.879 -6.560 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.212 23.863 -7.089 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.244 23.449 -5.734 1.00 0.00 H new ATOM 115 N LEU A 10 2.634 21.645 -3.844 1.00 0.00 N ATOM 116 CA LEU A 10 3.182 20.714 -2.858 1.00 0.00 C ATOM 117 C LEU A 10 2.070 20.016 -2.070 1.00 0.00 C ATOM 118 O LEU A 10 2.097 18.795 -1.893 1.00 0.00 O ATOM 119 CB LEU A 10 4.131 21.449 -1.902 1.00 0.00 C ATOM 120 CG LEU A 10 3.489 22.562 -1.066 1.00 0.00 C ATOM 121 CD1 LEU A 10 3.160 22.059 0.330 1.00 0.00 C ATOM 122 CD2 LEU A 10 4.409 23.769 -0.990 1.00 0.00 C ATOM 0 H LEU A 10 2.867 22.623 -3.670 1.00 0.00 H new ATOM 0 HA LEU A 10 3.742 19.949 -3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.575 20.719 -1.225 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.945 21.879 -2.485 1.00 0.00 H new ATOM 0 HG LEU A 10 2.561 22.864 -1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.705 22.863 0.909 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.464 21.223 0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.075 21.730 0.823 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.937 24.549 -0.393 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.352 23.479 -0.528 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.598 24.146 -1.995 1.00 0.00 H new ATOM 134 N THR A 11 1.091 20.794 -1.604 1.00 0.00 N ATOM 135 CA THR A 11 -0.029 20.248 -0.836 1.00 0.00 C ATOM 136 C THR A 11 -0.824 19.252 -1.665 1.00 0.00 C ATOM 137 O THR A 11 -1.016 18.107 -1.252 1.00 0.00 O ATOM 138 CB THR A 11 -0.943 21.370 -0.333 1.00 0.00 C ATOM 139 OG1 THR A 11 -0.193 22.357 0.348 1.00 0.00 O ATOM 140 CG2 THR A 11 -2.018 20.892 0.618 1.00 0.00 C ATOM 0 H THR A 11 1.051 21.803 -1.745 1.00 0.00 H new ATOM 0 HA THR A 11 0.383 19.724 0.027 1.00 0.00 H new ATOM 0 HB THR A 11 -1.419 21.771 -1.228 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.010 23.105 -0.258 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.627 21.739 0.934 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.649 20.159 0.115 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.554 20.434 1.491 1.00 0.00 H new ATOM 148 N PHE A 12 -1.274 19.679 -2.844 1.00 0.00 N ATOM 149 CA PHE A 12 -2.032 18.812 -3.732 1.00 0.00 C ATOM 150 C PHE A 12 -1.252 17.534 -4.056 1.00 0.00 C ATOM 151 O PHE A 12 -1.841 16.465 -4.227 1.00 0.00 O ATOM 152 CB PHE A 12 -2.377 19.568 -5.012 1.00 0.00 C ATOM 153 CG PHE A 12 -3.848 19.782 -5.199 1.00 0.00 C ATOM 154 CD1 PHE A 12 -4.553 20.592 -4.326 1.00 0.00 C ATOM 155 CD2 PHE A 12 -4.526 19.176 -6.243 1.00 0.00 C ATOM 156 CE1 PHE A 12 -5.911 20.795 -4.489 1.00 0.00 C ATOM 157 CE2 PHE A 12 -5.883 19.374 -6.412 1.00 0.00 C ATOM 158 CZ PHE A 12 -6.576 20.185 -5.534 1.00 0.00 C ATOM 0 H PHE A 12 -1.124 20.622 -3.203 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.953 18.517 -3.229 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.875 20.536 -5.000 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.986 19.017 -5.867 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.036 21.071 -3.508 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.989 18.542 -6.933 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.450 21.429 -3.801 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.401 18.895 -7.230 1.00 0.00 H new ATOM 0 HZ PHE A 12 -7.637 20.342 -5.665 1.00 0.00 H new ATOM 168 N HIS A 13 0.075 17.649 -4.127 1.00 0.00 N ATOM 169 CA HIS A 13 0.928 16.496 -4.421 1.00 0.00 C ATOM 170 C HIS A 13 1.145 15.632 -3.180 1.00 0.00 C ATOM 171 O HIS A 13 1.140 14.402 -3.276 1.00 0.00 O ATOM 172 CB HIS A 13 2.276 16.950 -4.999 1.00 0.00 C ATOM 173 CG HIS A 13 2.672 16.231 -6.255 1.00 0.00 C ATOM 174 ND1 HIS A 13 3.859 16.468 -6.913 1.00 0.00 N ATOM 175 CD2 HIS A 13 2.030 15.278 -6.972 1.00 0.00 C ATOM 176 CE1 HIS A 13 3.931 15.693 -7.982 1.00 0.00 C ATOM 177 NE2 HIS A 13 2.834 14.960 -8.041 1.00 0.00 N ATOM 0 H HIS A 13 0.580 18.524 -3.986 1.00 0.00 H new ATOM 0 HA HIS A 13 0.415 15.889 -5.167 1.00 0.00 H new ATOM 0 HB2 HIS A 13 2.231 18.020 -5.203 1.00 0.00 H new ATOM 0 HB3 HIS A 13 3.051 16.801 -4.247 1.00 0.00 H new ATOM 0 HD2 HIS A 13 1.066 14.848 -6.746 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.748 15.664 -8.687 1.00 0.00 H new ATOM 0 HE2 HIS A 13 2.619 14.271 -8.762 1.00 0.00 H new ATOM 186 N LEU A 14 1.330 16.263 -2.018 1.00 0.00 N ATOM 187 CA LEU A 14 1.537 15.517 -0.778 1.00 0.00 C ATOM 188 C LEU A 14 0.218 14.935 -0.256 1.00 0.00 C ATOM 189 O LEU A 14 0.180 13.775 0.164 1.00 0.00 O ATOM 190 CB LEU A 14 2.210 16.389 0.292 1.00 0.00 C ATOM 191 CG LEU A 14 1.360 17.529 0.847 1.00 0.00 C ATOM 192 CD1 LEU A 14 0.535 17.062 2.035 1.00 0.00 C ATOM 193 CD2 LEU A 14 2.240 18.703 1.245 1.00 0.00 C ATOM 0 H LEU A 14 1.341 17.277 -1.911 1.00 0.00 H new ATOM 0 HA LEU A 14 2.207 14.687 -1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.511 15.748 1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.121 16.812 -0.131 1.00 0.00 H new ATOM 0 HG LEU A 14 0.676 17.854 0.063 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.062 17.892 2.412 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.125 16.253 1.724 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.200 16.706 2.822 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.618 19.507 1.639 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.948 18.384 2.010 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.786 19.061 0.372 1.00 0.00 H new ATOM 205 N LEU A 15 -0.862 15.729 -0.301 1.00 0.00 N ATOM 206 CA LEU A 15 -2.178 15.268 0.158 1.00 0.00 C ATOM 207 C LEU A 15 -2.687 14.121 -0.709 1.00 0.00 C ATOM 208 O LEU A 15 -3.335 13.200 -0.209 1.00 0.00 O ATOM 209 CB LEU A 15 -3.187 16.429 0.184 1.00 0.00 C ATOM 210 CG LEU A 15 -3.892 16.736 -1.143 1.00 0.00 C ATOM 211 CD1 LEU A 15 -5.125 15.860 -1.313 1.00 0.00 C ATOM 212 CD2 LEU A 15 -4.279 18.205 -1.209 1.00 0.00 C ATOM 0 H LEU A 15 -0.849 16.688 -0.649 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.068 14.895 1.176 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.947 16.207 0.934 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.667 17.329 0.513 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.199 16.518 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.610 16.094 -2.261 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.830 14.811 -1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.820 16.047 -0.494 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.778 18.408 -2.157 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.953 18.441 -0.386 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.383 18.821 -1.132 1.00 0.00 H new ATOM 224 N ARG A 16 -2.367 14.168 -2.004 1.00 0.00 N ATOM 225 CA ARG A 16 -2.765 13.116 -2.943 1.00 0.00 C ATOM 226 C ARG A 16 -2.522 11.739 -2.321 1.00 0.00 C ATOM 227 O ARG A 16 -3.348 10.830 -2.424 1.00 0.00 O ATOM 228 CB ARG A 16 -1.968 13.268 -4.254 1.00 0.00 C ATOM 229 CG ARG A 16 -1.130 12.051 -4.633 1.00 0.00 C ATOM 230 CD ARG A 16 -0.112 12.381 -5.712 1.00 0.00 C ATOM 231 NE ARG A 16 1.171 12.804 -5.133 1.00 0.00 N ATOM 232 CZ ARG A 16 2.366 12.371 -5.530 1.00 0.00 C ATOM 233 NH1 ARG A 16 2.481 11.511 -6.525 1.00 0.00 N ATOM 234 NH2 ARG A 16 3.450 12.807 -4.921 1.00 0.00 N ATOM 0 H ARG A 16 -1.832 14.926 -2.428 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.828 13.209 -3.164 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.665 13.480 -5.065 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.310 14.132 -4.166 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.614 11.675 -3.749 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.785 11.253 -4.983 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.044 11.508 -6.345 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.502 13.173 -6.351 1.00 0.00 H new ATOM 0 HE ARG A 16 1.144 13.480 -4.370 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.647 11.168 -7.002 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.404 11.189 -6.817 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.370 13.471 -4.151 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.369 12.480 -5.219 1.00 0.00 H new ATOM 248 N THR A 17 -1.373 11.617 -1.664 1.00 0.00 N ATOM 249 CA THR A 17 -0.964 10.387 -0.997 1.00 0.00 C ATOM 250 C THR A 17 -2.048 9.851 -0.055 1.00 0.00 C ATOM 251 O THR A 17 -2.355 8.660 -0.076 1.00 0.00 O ATOM 252 CB THR A 17 0.318 10.650 -0.205 1.00 0.00 C ATOM 253 OG1 THR A 17 1.115 11.636 -0.841 1.00 0.00 O ATOM 254 CG2 THR A 17 1.177 9.421 -0.014 1.00 0.00 C ATOM 0 H THR A 17 -0.695 12.374 -1.579 1.00 0.00 H new ATOM 0 HA THR A 17 -0.794 9.631 -1.763 1.00 0.00 H new ATOM 0 HB THR A 17 -0.022 10.988 0.774 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.107 12.457 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.068 9.685 0.556 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.612 8.662 0.527 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.472 9.028 -0.987 1.00 0.00 H new ATOM 262 N LEU A 18 -2.615 10.732 0.776 1.00 0.00 N ATOM 263 CA LEU A 18 -3.653 10.331 1.736 1.00 0.00 C ATOM 264 C LEU A 18 -4.841 9.640 1.059 1.00 0.00 C ATOM 265 O LEU A 18 -5.414 8.700 1.613 1.00 0.00 O ATOM 266 CB LEU A 18 -4.131 11.545 2.552 1.00 0.00 C ATOM 267 CG LEU A 18 -5.256 12.376 1.923 1.00 0.00 C ATOM 268 CD1 LEU A 18 -6.610 11.732 2.175 1.00 0.00 C ATOM 269 CD2 LEU A 18 -5.237 13.793 2.474 1.00 0.00 C ATOM 0 H LEU A 18 -2.375 11.723 0.805 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.200 9.603 2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.468 11.193 3.527 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.277 12.199 2.727 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.090 12.414 0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.392 12.339 1.720 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.625 10.734 1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.785 11.661 3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -6.041 14.371 2.019 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.377 13.765 3.555 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.279 14.260 2.244 1.00 0.00 H new ATOM 281 N LEU A 19 -5.218 10.108 -0.130 1.00 0.00 N ATOM 282 CA LEU A 19 -6.352 9.520 -0.849 1.00 0.00 C ATOM 283 C LEU A 19 -5.929 8.362 -1.760 1.00 0.00 C ATOM 284 O LEU A 19 -6.682 7.401 -1.944 1.00 0.00 O ATOM 285 CB LEU A 19 -7.101 10.595 -1.651 1.00 0.00 C ATOM 286 CG LEU A 19 -6.460 11.009 -2.979 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.981 10.148 -4.119 1.00 0.00 C ATOM 288 CD2 LEU A 19 -6.729 12.478 -3.261 1.00 0.00 C ATOM 0 H LEU A 19 -4.763 10.883 -0.613 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.026 9.106 -0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.109 10.233 -1.854 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.201 11.483 -1.026 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.383 10.860 -2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.513 10.459 -5.053 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.742 9.103 -3.924 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.062 10.265 -4.198 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.267 12.757 -4.208 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.804 12.647 -3.318 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.309 13.085 -2.459 1.00 0.00 H new ATOM 300 N GLU A 20 -4.732 8.454 -2.333 1.00 0.00 N ATOM 301 CA GLU A 20 -4.230 7.409 -3.232 1.00 0.00 C ATOM 302 C GLU A 20 -3.713 6.178 -2.484 1.00 0.00 C ATOM 303 O GLU A 20 -3.445 5.133 -3.091 1.00 0.00 O ATOM 304 CB GLU A 20 -3.140 7.972 -4.148 1.00 0.00 C ATOM 305 CG GLU A 20 -3.179 7.404 -5.560 1.00 0.00 C ATOM 306 CD GLU A 20 -4.076 8.194 -6.491 1.00 0.00 C ATOM 307 OE1 GLU A 20 -5.310 8.178 -6.287 1.00 0.00 O ATOM 308 OE2 GLU A 20 -3.549 8.821 -7.431 1.00 0.00 O ATOM 0 H GLU A 20 -4.092 9.236 -2.194 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.077 7.079 -3.834 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.243 9.056 -4.198 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.164 7.765 -3.708 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.168 7.386 -5.967 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.525 6.371 -5.521 1.00 0.00 H new ATOM 315 N LEU A 21 -3.590 6.293 -1.174 1.00 0.00 N ATOM 316 CA LEU A 21 -3.119 5.182 -0.346 1.00 0.00 C ATOM 317 C LEU A 21 -4.214 4.124 -0.179 1.00 0.00 C ATOM 318 O LEU A 21 -3.947 2.925 -0.300 1.00 0.00 O ATOM 319 CB LEU A 21 -2.618 5.684 1.018 1.00 0.00 C ATOM 320 CG LEU A 21 -3.697 6.071 2.035 1.00 0.00 C ATOM 321 CD1 LEU A 21 -4.150 4.856 2.829 1.00 0.00 C ATOM 322 CD2 LEU A 21 -3.173 7.146 2.972 1.00 0.00 C ATOM 0 H LEU A 21 -3.808 7.143 -0.654 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.277 4.714 -0.856 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.993 4.908 1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.979 6.551 0.850 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.556 6.464 1.491 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.916 5.154 3.545 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.560 4.109 2.149 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.299 4.433 3.363 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.949 7.413 3.690 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.299 6.770 3.505 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.894 8.028 2.395 1.00 0.00 H new ATOM 334 N ALA A 22 -5.449 4.570 0.075 1.00 0.00 N ATOM 335 CA ALA A 22 -6.577 3.652 0.230 1.00 0.00 C ATOM 336 C ALA A 22 -6.784 2.844 -1.048 1.00 0.00 C ATOM 337 O ALA A 22 -6.932 1.620 -1.011 1.00 0.00 O ATOM 338 CB ALA A 22 -7.841 4.420 0.596 1.00 0.00 C ATOM 0 H ALA A 22 -5.690 5.556 0.177 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.353 2.958 1.040 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.671 3.722 0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.685 4.951 1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.073 5.136 -0.192 1.00 0.00 H new ATOM 344 N ARG A 23 -6.757 3.542 -2.179 1.00 0.00 N ATOM 345 CA ARG A 23 -6.910 2.905 -3.487 1.00 0.00 C ATOM 346 C ARG A 23 -5.809 1.868 -3.686 1.00 0.00 C ATOM 347 O ARG A 23 -6.081 0.707 -4.000 1.00 0.00 O ATOM 348 CB ARG A 23 -6.856 3.946 -4.618 1.00 0.00 C ATOM 349 CG ARG A 23 -7.587 5.249 -4.315 1.00 0.00 C ATOM 350 CD ARG A 23 -7.394 6.264 -5.429 1.00 0.00 C ATOM 351 NE ARG A 23 -8.120 5.891 -6.648 1.00 0.00 N ATOM 352 CZ ARG A 23 -7.845 6.371 -7.856 1.00 0.00 C ATOM 353 NH1 ARG A 23 -6.883 7.256 -8.025 1.00 0.00 N ATOM 354 NH2 ARG A 23 -8.545 5.968 -8.898 1.00 0.00 N ATOM 0 H ARG A 23 -6.630 4.553 -2.218 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.884 2.416 -3.519 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.812 4.172 -4.837 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.282 3.506 -5.520 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.650 5.049 -4.183 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.221 5.663 -3.376 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.734 7.242 -5.090 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.332 6.356 -5.654 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.884 5.221 -6.563 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.341 7.579 -7.224 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.681 7.618 -8.957 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.296 5.289 -8.776 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -8.335 6.335 -9.826 1.00 0.00 H new ATOM 368 N THR A 24 -4.563 2.298 -3.479 1.00 0.00 N ATOM 369 CA THR A 24 -3.406 1.412 -3.611 1.00 0.00 C ATOM 370 C THR A 24 -3.551 0.208 -2.690 1.00 0.00 C ATOM 371 O THR A 24 -3.369 -0.936 -3.116 1.00 0.00 O ATOM 372 CB THR A 24 -2.111 2.158 -3.284 1.00 0.00 C ATOM 373 OG1 THR A 24 -2.013 3.353 -4.036 1.00 0.00 O ATOM 374 CG2 THR A 24 -0.866 1.347 -3.565 1.00 0.00 C ATOM 0 H THR A 24 -4.330 3.256 -3.219 1.00 0.00 H new ATOM 0 HA THR A 24 -3.361 1.068 -4.644 1.00 0.00 H new ATOM 0 HB THR A 24 -2.164 2.364 -2.215 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.162 4.123 -3.448 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.016 1.935 -3.311 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.881 0.437 -2.965 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.834 1.083 -4.622 1.00 0.00 H new ATOM 382 N GLN A 25 -3.904 0.466 -1.427 1.00 0.00 N ATOM 383 CA GLN A 25 -4.096 -0.603 -0.462 1.00 0.00 C ATOM 384 C GLN A 25 -5.217 -1.527 -0.931 1.00 0.00 C ATOM 385 O GLN A 25 -5.072 -2.747 -0.914 1.00 0.00 O ATOM 386 CB GLN A 25 -4.393 -0.022 0.920 1.00 0.00 C ATOM 387 CG GLN A 25 -3.413 -0.482 1.995 1.00 0.00 C ATOM 388 CD GLN A 25 -1.959 -0.267 1.602 1.00 0.00 C ATOM 389 OE1 GLN A 25 -1.144 -1.190 1.653 1.00 0.00 O ATOM 390 NE2 GLN A 25 -1.625 0.951 1.201 1.00 0.00 N ATOM 0 H GLN A 25 -4.060 1.404 -1.057 1.00 0.00 H new ATOM 0 HA GLN A 25 -3.181 -1.190 -0.385 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.371 1.066 0.861 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.403 -0.305 1.215 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.617 0.057 2.920 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.576 -1.540 2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -2.328 1.689 1.172 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.665 1.150 0.921 1.00 0.00 H new ATOM 399 N SER A 26 -6.315 -0.934 -1.395 1.00 0.00 N ATOM 400 CA SER A 26 -7.441 -1.708 -1.921 1.00 0.00 C ATOM 401 C SER A 26 -6.982 -2.533 -3.127 1.00 0.00 C ATOM 402 O SER A 26 -7.331 -3.709 -3.264 1.00 0.00 O ATOM 403 CB SER A 26 -8.589 -0.777 -2.323 1.00 0.00 C ATOM 404 OG SER A 26 -9.850 -1.378 -2.072 1.00 0.00 O ATOM 0 H SER A 26 -6.450 0.077 -1.418 1.00 0.00 H new ATOM 0 HA SER A 26 -7.801 -2.381 -1.143 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.513 0.159 -1.769 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.506 -0.529 -3.381 1.00 0.00 H new ATOM 0 HG SER A 26 -10.565 -0.762 -2.336 1.00 0.00 H new ATOM 410 N GLN A 27 -6.171 -1.901 -3.986 1.00 0.00 N ATOM 411 CA GLN A 27 -5.624 -2.556 -5.176 1.00 0.00 C ATOM 412 C GLN A 27 -4.925 -3.856 -4.799 1.00 0.00 C ATOM 413 O GLN A 27 -5.212 -4.912 -5.361 1.00 0.00 O ATOM 414 CB GLN A 27 -4.651 -1.617 -5.898 1.00 0.00 C ATOM 415 CG GLN A 27 -4.460 -1.948 -7.372 1.00 0.00 C ATOM 416 CD GLN A 27 -5.771 -2.069 -8.127 1.00 0.00 C ATOM 417 OE1 GLN A 27 -6.326 -3.161 -8.264 1.00 0.00 O ATOM 418 NE2 GLN A 27 -6.276 -0.948 -8.621 1.00 0.00 N ATOM 0 H GLN A 27 -5.879 -0.930 -3.875 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.448 -2.792 -5.850 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.015 -0.593 -5.809 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.683 -1.656 -5.398 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.850 -1.174 -7.837 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.909 -2.884 -7.460 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.785 -0.064 -8.485 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.156 -0.969 -9.137 1.00 0.00 H new ATOM 427 N ARG A 28 -4.032 -3.781 -3.818 1.00 0.00 N ATOM 428 CA ARG A 28 -3.330 -4.970 -3.341 1.00 0.00 C ATOM 429 C ARG A 28 -4.301 -5.849 -2.552 1.00 0.00 C ATOM 430 O ARG A 28 -4.272 -7.075 -2.657 1.00 0.00 O ATOM 431 CB ARG A 28 -2.125 -4.588 -2.477 1.00 0.00 C ATOM 432 CG ARG A 28 -2.507 -3.878 -1.195 1.00 0.00 C ATOM 433 CD ARG A 28 -1.289 -3.488 -0.380 1.00 0.00 C ATOM 434 NE ARG A 28 -0.759 -4.619 0.387 1.00 0.00 N ATOM 435 CZ ARG A 28 -0.020 -4.496 1.485 1.00 0.00 C ATOM 436 NH1 ARG A 28 0.208 -3.304 2.015 1.00 0.00 N ATOM 437 NH2 ARG A 28 0.457 -5.574 2.077 1.00 0.00 N ATOM 0 H ARG A 28 -3.777 -2.917 -3.340 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.956 -5.527 -4.200 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.563 -5.489 -2.231 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.461 -3.946 -3.056 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.086 -2.985 -1.433 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.150 -4.526 -0.599 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.515 -3.106 -1.045 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.552 -2.679 0.301 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.971 -5.561 0.057 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.185 -2.469 1.580 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.776 -3.221 2.858 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.258 -6.497 1.692 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.025 -5.484 2.920 1.00 0.00 H new ATOM 451 N GLU A 29 -5.179 -5.195 -1.782 1.00 0.00 N ATOM 452 CA GLU A 29 -6.190 -5.868 -0.982 1.00 0.00 C ATOM 453 C GLU A 29 -6.866 -6.988 -1.761 1.00 0.00 C ATOM 454 O GLU A 29 -6.776 -8.143 -1.386 1.00 0.00 O ATOM 455 CB GLU A 29 -7.233 -4.845 -0.527 1.00 0.00 C ATOM 456 CG GLU A 29 -7.653 -4.999 0.920 1.00 0.00 C ATOM 457 CD GLU A 29 -9.118 -4.670 1.146 1.00 0.00 C ATOM 458 OE1 GLU A 29 -9.546 -3.561 0.751 1.00 0.00 O ATOM 459 OE2 GLU A 29 -9.837 -5.518 1.718 1.00 0.00 O ATOM 0 H GLU A 29 -5.202 -4.178 -1.701 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.702 -6.316 -0.116 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.832 -3.842 -0.674 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.114 -4.932 -1.162 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.461 -6.023 1.242 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.039 -4.349 1.543 1.00 0.00 H new ATOM 466 N ARG A 30 -7.538 -6.634 -2.847 1.00 0.00 N ATOM 467 CA ARG A 30 -8.237 -7.619 -3.683 1.00 0.00 C ATOM 468 C ARG A 30 -7.346 -8.819 -4.044 1.00 0.00 C ATOM 469 O ARG A 30 -7.840 -9.940 -4.188 1.00 0.00 O ATOM 470 CB ARG A 30 -8.770 -6.953 -4.958 1.00 0.00 C ATOM 471 CG ARG A 30 -7.740 -6.080 -5.658 1.00 0.00 C ATOM 472 CD ARG A 30 -8.219 -5.613 -7.021 1.00 0.00 C ATOM 473 NE ARG A 30 -8.035 -6.647 -8.044 1.00 0.00 N ATOM 474 CZ ARG A 30 -7.310 -6.504 -9.153 1.00 0.00 C ATOM 475 NH1 ARG A 30 -6.631 -5.392 -9.389 1.00 0.00 N ATOM 476 NH2 ARG A 30 -7.251 -7.491 -10.026 1.00 0.00 N ATOM 0 H ARG A 30 -7.618 -5.672 -3.176 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.072 -8.002 -3.097 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.110 -7.725 -5.648 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.639 -6.346 -4.706 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.517 -5.213 -5.036 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.810 -6.638 -5.772 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.273 -5.342 -6.963 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.674 -4.714 -7.310 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.497 -7.544 -7.896 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.657 -4.626 -8.716 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.082 -5.301 -10.244 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.759 -8.358 -9.851 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.698 -7.387 -10.877 1.00 0.00 H new ATOM 490 N ALA A 31 -6.040 -8.578 -4.176 1.00 0.00 N ATOM 491 CA ALA A 31 -5.084 -9.640 -4.505 1.00 0.00 C ATOM 492 C ALA A 31 -4.573 -10.343 -3.240 1.00 0.00 C ATOM 493 O ALA A 31 -4.273 -11.542 -3.260 1.00 0.00 O ATOM 494 CB ALA A 31 -3.924 -9.070 -5.311 1.00 0.00 C ATOM 0 H ALA A 31 -5.619 -7.656 -4.060 1.00 0.00 H new ATOM 0 HA ALA A 31 -5.599 -10.386 -5.110 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.220 -9.867 -5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.303 -8.632 -6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.417 -8.302 -4.726 1.00 0.00 H new ATOM 500 N GLU A 32 -4.475 -9.592 -2.148 1.00 0.00 N ATOM 501 CA GLU A 32 -4.013 -10.135 -0.871 1.00 0.00 C ATOM 502 C GLU A 32 -5.181 -10.746 -0.110 1.00 0.00 C ATOM 503 O GLU A 32 -5.095 -11.865 0.384 1.00 0.00 O ATOM 504 CB GLU A 32 -3.350 -9.039 -0.036 1.00 0.00 C ATOM 505 CG GLU A 32 -1.850 -9.245 0.150 1.00 0.00 C ATOM 506 CD GLU A 32 -1.084 -7.946 0.310 1.00 0.00 C ATOM 507 OE1 GLU A 32 -1.337 -7.000 -0.464 1.00 0.00 O ATOM 508 OE2 GLU A 32 -0.220 -7.870 1.209 1.00 0.00 O ATOM 0 H GLU A 32 -4.710 -8.600 -2.120 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.276 -10.914 -1.067 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.521 -8.074 -0.514 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.828 -8.998 0.943 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.682 -9.869 1.028 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.455 -9.789 -0.708 1.00 0.00 H new ATOM 515 N GLN A 33 -6.287 -10.019 -0.056 1.00 0.00 N ATOM 516 CA GLN A 33 -7.489 -10.492 0.598 1.00 0.00 C ATOM 517 C GLN A 33 -7.921 -11.814 -0.022 1.00 0.00 C ATOM 518 O GLN A 33 -8.357 -12.726 0.679 1.00 0.00 O ATOM 519 CB GLN A 33 -8.593 -9.445 0.455 1.00 0.00 C ATOM 520 CG GLN A 33 -8.528 -8.348 1.506 1.00 0.00 C ATOM 521 CD GLN A 33 -9.265 -8.704 2.782 1.00 0.00 C ATOM 522 OE1 GLN A 33 -9.076 -9.781 3.342 1.00 0.00 O ATOM 523 NE2 GLN A 33 -10.106 -7.796 3.252 1.00 0.00 N ATOM 0 H GLN A 33 -6.372 -9.088 -0.464 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.293 -10.652 1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.528 -8.993 -0.535 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.562 -9.940 0.517 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -7.484 -8.140 1.742 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -8.950 -7.432 1.093 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -10.234 -6.914 2.756 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -10.626 -7.978 4.110 1.00 0.00 H new ATOM 532 N ASN A 34 -7.759 -11.920 -1.343 1.00 0.00 N ATOM 533 CA ASN A 34 -8.100 -13.135 -2.062 1.00 0.00 C ATOM 534 C ASN A 34 -7.314 -14.322 -1.508 1.00 0.00 C ATOM 535 O ASN A 34 -7.871 -15.398 -1.313 1.00 0.00 O ATOM 536 CB ASN A 34 -7.822 -12.962 -3.556 1.00 0.00 C ATOM 537 CG ASN A 34 -9.058 -13.180 -4.403 1.00 0.00 C ATOM 538 OD1 ASN A 34 -9.411 -14.310 -4.724 1.00 0.00 O ATOM 539 ND2 ASN A 34 -9.723 -12.096 -4.771 1.00 0.00 N ATOM 0 H ASN A 34 -7.392 -11.172 -1.932 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.163 -13.332 -1.926 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.433 -11.960 -3.737 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.047 -13.664 -3.862 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.563 -12.183 -5.343 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.395 -11.174 -4.482 1.00 0.00 H new ATOM 546 N ARG A 35 -6.022 -14.118 -1.239 1.00 0.00 N ATOM 547 CA ARG A 35 -5.187 -15.184 -0.690 1.00 0.00 C ATOM 548 C ARG A 35 -5.305 -15.246 0.835 1.00 0.00 C ATOM 549 O ARG A 35 -5.205 -16.321 1.426 1.00 0.00 O ATOM 550 CB ARG A 35 -3.728 -15.005 -1.122 1.00 0.00 C ATOM 551 CG ARG A 35 -3.012 -13.878 -0.404 1.00 0.00 C ATOM 552 CD ARG A 35 -1.715 -13.506 -1.095 1.00 0.00 C ATOM 553 NE ARG A 35 -1.924 -12.475 -2.119 1.00 0.00 N ATOM 554 CZ ARG A 35 -1.052 -11.518 -2.412 1.00 0.00 C ATOM 555 NH1 ARG A 35 0.107 -11.442 -1.784 1.00 0.00 N ATOM 556 NH2 ARG A 35 -1.340 -10.639 -3.347 1.00 0.00 N ATOM 0 H ARG A 35 -5.537 -13.234 -1.391 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.545 -16.133 -1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.190 -15.936 -0.945 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.697 -14.817 -2.195 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.663 -13.005 -0.358 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.804 -14.176 0.624 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.999 -13.146 -0.356 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.280 -14.393 -1.555 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.800 -12.495 -2.641 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.342 -12.124 -1.063 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.767 -10.701 -2.020 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.230 -10.695 -3.843 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.674 -9.901 -3.576 1.00 0.00 H new ATOM 570 N ILE A 36 -5.534 -14.093 1.459 1.00 0.00 N ATOM 571 CA ILE A 36 -5.681 -14.016 2.914 1.00 0.00 C ATOM 572 C ILE A 36 -6.997 -14.648 3.368 1.00 0.00 C ATOM 573 O ILE A 36 -7.026 -15.420 4.326 1.00 0.00 O ATOM 574 CB ILE A 36 -5.602 -12.554 3.412 1.00 0.00 C ATOM 575 CG1 ILE A 36 -4.168 -12.027 3.290 1.00 0.00 C ATOM 576 CG2 ILE A 36 -6.093 -12.438 4.850 1.00 0.00 C ATOM 577 CD1 ILE A 36 -3.204 -12.641 4.285 1.00 0.00 C ATOM 0 H ILE A 36 -5.622 -13.197 0.981 1.00 0.00 H new ATOM 0 HA ILE A 36 -4.854 -14.575 3.351 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.253 -11.946 2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.805 -12.219 2.280 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.176 -10.945 3.425 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.026 -11.400 5.175 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -7.129 -12.771 4.909 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.475 -13.061 5.497 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.210 -12.219 4.137 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.542 -12.427 5.299 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.166 -13.720 4.136 1.00 0.00 H new ATOM 589 N ILE A 37 -8.076 -14.323 2.667 1.00 0.00 N ATOM 590 CA ILE A 37 -9.399 -14.864 2.984 1.00 0.00 C ATOM 591 C ILE A 37 -9.514 -16.335 2.567 1.00 0.00 C ATOM 592 O ILE A 37 -10.243 -17.108 3.194 1.00 0.00 O ATOM 593 CB ILE A 37 -10.521 -14.044 2.301 1.00 0.00 C ATOM 594 CG1 ILE A 37 -10.546 -12.613 2.845 1.00 0.00 C ATOM 595 CG2 ILE A 37 -11.879 -14.706 2.502 1.00 0.00 C ATOM 596 CD1 ILE A 37 -10.821 -12.528 4.331 1.00 0.00 C ATOM 0 H ILE A 37 -8.064 -13.685 1.871 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.520 -14.794 4.065 1.00 0.00 H new ATOM 0 HB ILE A 37 -10.311 -14.010 1.232 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.588 -12.138 2.635 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.308 -12.045 2.311 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.650 -14.111 2.013 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -11.864 -15.706 2.069 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.096 -14.775 3.568 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.823 -11.483 4.641 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.792 -12.973 4.547 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.046 -13.067 4.876 1.00 0.00 H new ATOM 608 N PHE A 38 -8.791 -16.719 1.509 1.00 0.00 N ATOM 609 CA PHE A 38 -8.815 -18.101 1.013 1.00 0.00 C ATOM 610 C PHE A 38 -8.463 -19.113 2.111 1.00 0.00 C ATOM 611 O PHE A 38 -8.945 -20.246 2.090 1.00 0.00 O ATOM 612 CB PHE A 38 -7.848 -18.263 -0.165 1.00 0.00 C ATOM 613 CG PHE A 38 -8.479 -18.890 -1.377 1.00 0.00 C ATOM 614 CD1 PHE A 38 -8.926 -20.201 -1.340 1.00 0.00 C ATOM 615 CD2 PHE A 38 -8.624 -18.170 -2.551 1.00 0.00 C ATOM 616 CE1 PHE A 38 -9.508 -20.781 -2.451 1.00 0.00 C ATOM 617 CE2 PHE A 38 -9.205 -18.745 -3.666 1.00 0.00 C ATOM 618 CZ PHE A 38 -9.647 -20.053 -3.616 1.00 0.00 C ATOM 0 H PHE A 38 -8.183 -16.094 0.980 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.833 -18.305 0.682 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.452 -17.285 -0.437 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.002 -18.873 0.151 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -8.818 -20.776 -0.432 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.279 -17.147 -2.596 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -9.854 -21.803 -2.408 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.313 -18.172 -4.575 1.00 0.00 H new ATOM 0 HZ PHE A 38 -10.100 -20.505 -4.486 1.00 0.00 H new ATOM 628 N ASP A 39 -7.620 -18.702 3.059 1.00 0.00 N ATOM 629 CA ASP A 39 -7.196 -19.571 4.156 1.00 0.00 C ATOM 630 C ASP A 39 -8.225 -19.631 5.304 1.00 0.00 C ATOM 631 O ASP A 39 -7.912 -20.100 6.399 1.00 0.00 O ATOM 632 CB ASP A 39 -5.847 -19.087 4.696 1.00 0.00 C ATOM 633 CG ASP A 39 -4.690 -19.963 4.257 1.00 0.00 C ATOM 634 OD1 ASP A 39 -4.523 -21.057 4.833 1.00 0.00 O ATOM 635 OD2 ASP A 39 -3.949 -19.549 3.341 1.00 0.00 O ATOM 0 H ASP A 39 -7.215 -17.766 3.088 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.108 -20.581 3.755 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.671 -18.065 4.359 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.885 -19.062 5.785 1.00 0.00 H new ATOM 640 N SER A 40 -9.446 -19.155 5.058 1.00 0.00 N ATOM 641 CA SER A 40 -10.498 -19.159 6.080 1.00 0.00 C ATOM 642 C SER A 40 -11.514 -20.294 5.872 1.00 0.00 C ATOM 643 O SER A 40 -12.658 -20.198 6.324 1.00 0.00 O ATOM 644 CB SER A 40 -11.223 -17.810 6.081 1.00 0.00 C ATOM 645 OG SER A 40 -11.914 -17.594 4.859 1.00 0.00 O ATOM 0 H SER A 40 -9.733 -18.762 4.162 1.00 0.00 H new ATOM 0 HA SER A 40 -10.015 -19.327 7.043 1.00 0.00 H new ATOM 0 HB2 SER A 40 -11.928 -17.775 6.911 1.00 0.00 H new ATOM 0 HB3 SER A 40 -10.503 -17.008 6.240 1.00 0.00 H new ATOM 0 HG SER A 40 -11.340 -17.092 4.243 1.00 0.00 H new ATOM 651 N VAL A 41 -11.095 -21.367 5.200 1.00 0.00 N ATOM 652 CA VAL A 41 -11.978 -22.508 4.949 1.00 0.00 C ATOM 653 C VAL A 41 -11.581 -23.719 5.796 1.00 0.00 C ATOM 654 O VAL A 41 -10.393 -24.107 5.759 1.00 0.00 O ATOM 655 CB VAL A 41 -11.978 -22.912 3.456 1.00 0.00 C ATOM 656 CG1 VAL A 41 -13.119 -23.875 3.162 1.00 0.00 C ATOM 657 CG2 VAL A 41 -12.072 -21.685 2.560 1.00 0.00 C ATOM 658 OXT VAL A 41 -12.464 -24.270 6.488 1.00 0.00 O ATOM 0 H VAL A 41 -10.154 -21.470 4.821 1.00 0.00 H new ATOM 0 HA VAL A 41 -12.982 -22.190 5.229 1.00 0.00 H new ATOM 0 HB VAL A 41 -11.036 -23.416 3.243 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -13.102 -24.148 2.107 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -13.004 -24.772 3.770 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -14.069 -23.396 3.398 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -12.070 -21.996 1.515 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.994 -21.146 2.776 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -11.219 -21.033 2.746 1.00 0.00 H new TER 668 VAL A 41