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= -2.2! C(o=-2.2!,f=-5.2!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0536 USER MOD Single : A 11 THR OG1 : rot 123:sc= 0.839 USER MOD Single : A 13 HIS : no HE2:sc= -0.157 K(o=-0.16,f=-2.1!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00655 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.03 K(o=-1,f=-11!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.669 X(o=-0.67,f=-0.56) USER MOD Single : A 33 GLN : amide:sc= -1.22 K(o=-1.2,f=-3!) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 48:sc= 0.636 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 -8.363 34.115 -1.708 1.00 0.00 N ATOM 2 CA ASP A 2 -7.345 34.240 -2.792 1.00 0.00 C ATOM 3 C ASP A 2 -6.765 32.872 -3.164 1.00 0.00 C ATOM 4 O ASP A 2 -6.783 31.945 -2.352 1.00 0.00 O ATOM 5 CB ASP A 2 -6.230 35.179 -2.310 1.00 0.00 C ATOM 6 CG ASP A 2 -6.753 36.540 -1.898 1.00 0.00 C ATOM 7 OD1 ASP A 2 -7.751 36.587 -1.148 1.00 0.00 O ATOM 8 OD2 ASP A 2 -6.169 37.553 -2.326 1.00 0.00 O ATOM 0 HA ASP A 2 -7.818 34.649 -3.685 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.714 34.721 -1.466 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.494 35.302 -3.105 1.00 0.00 H new ATOM 15 N ASN A 3 -6.251 32.751 -4.389 1.00 0.00 N ATOM 16 CA ASN A 3 -5.668 31.493 -4.854 1.00 0.00 C ATOM 17 C ASN A 3 -4.189 31.667 -5.216 1.00 0.00 C ATOM 18 O ASN A 3 -3.852 31.974 -6.361 1.00 0.00 O ATOM 19 CB ASN A 3 -6.447 30.953 -6.061 1.00 0.00 C ATOM 20 CG ASN A 3 -5.915 29.616 -6.546 1.00 0.00 C ATOM 21 OD1 ASN A 3 -5.139 28.956 -5.856 1.00 0.00 O ATOM 22 ND2 ASN A 3 -6.326 29.207 -7.737 1.00 0.00 N ATOM 0 H ASN A 3 -6.227 33.506 -5.074 1.00 0.00 H new ATOM 0 HA ASN A 3 -5.736 30.773 -4.038 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -7.498 30.846 -5.793 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -6.398 31.677 -6.875 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -5.998 28.317 -8.111 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -6.970 29.782 -8.280 1.00 0.00 H new ATOM 29 N PRO A 4 -3.285 31.474 -4.236 1.00 0.00 N ATOM 30 CA PRO A 4 -1.843 31.608 -4.452 1.00 0.00 C ATOM 31 C PRO A 4 -1.177 30.310 -4.923 1.00 0.00 C ATOM 32 O PRO A 4 0.020 30.289 -5.208 1.00 0.00 O ATOM 33 CB PRO A 4 -1.351 31.989 -3.060 1.00 0.00 C ATOM 34 CG PRO A 4 -2.261 31.253 -2.129 1.00 0.00 C ATOM 35 CD PRO A 4 -3.591 31.118 -2.836 1.00 0.00 C ATOM 0 HA PRO A 4 -1.606 32.326 -5.237 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -0.311 31.697 -2.912 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -1.406 33.066 -2.900 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -1.852 30.273 -1.883 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -2.375 31.795 -1.190 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.984 30.104 -2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -4.340 31.784 -2.409 1.00 0.00 H new ATOM 43 N SER A 5 -1.957 29.229 -4.992 1.00 0.00 N ATOM 44 CA SER A 5 -1.455 27.916 -5.418 1.00 0.00 C ATOM 45 C SER A 5 -0.305 27.415 -4.535 1.00 0.00 C ATOM 46 O SER A 5 0.393 26.473 -4.902 1.00 0.00 O ATOM 47 CB SER A 5 -1.012 27.960 -6.883 1.00 0.00 C ATOM 48 OG SER A 5 -2.079 27.601 -7.747 1.00 0.00 O ATOM 0 H SER A 5 -2.949 29.236 -4.756 1.00 0.00 H new ATOM 0 HA SER A 5 -2.279 27.211 -5.310 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.660 28.961 -7.130 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.173 27.281 -7.034 1.00 0.00 H new ATOM 0 HG SER A 5 -1.773 27.638 -8.677 1.00 0.00 H new ATOM 54 N LEU A 6 -0.127 28.026 -3.364 1.00 0.00 N ATOM 55 CA LEU A 6 0.920 27.607 -2.435 1.00 0.00 C ATOM 56 C LEU A 6 0.378 26.530 -1.506 1.00 0.00 C ATOM 57 O LEU A 6 0.983 25.471 -1.330 1.00 0.00 O ATOM 58 CB LEU A 6 1.433 28.802 -1.621 1.00 0.00 C ATOM 59 CG LEU A 6 1.965 29.975 -2.446 1.00 0.00 C ATOM 60 CD1 LEU A 6 1.790 31.280 -1.689 1.00 0.00 C ATOM 61 CD2 LEU A 6 3.429 29.760 -2.800 1.00 0.00 C ATOM 0 H LEU A 6 -0.692 28.810 -3.038 1.00 0.00 H new ATOM 0 HA LEU A 6 1.755 27.202 -3.006 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.623 29.163 -0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.226 28.456 -0.959 1.00 0.00 H new ATOM 0 HG LEU A 6 1.391 30.031 -3.371 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.174 32.104 -2.291 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.732 31.443 -1.484 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.339 31.231 -0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.789 30.605 -3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.016 29.677 -1.885 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.532 28.844 -3.382 1.00 0.00 H new ATOM 73 N SER A 7 -0.786 26.810 -0.929 1.00 0.00 N ATOM 74 CA SER A 7 -1.453 25.880 -0.025 1.00 0.00 C ATOM 75 C SER A 7 -2.190 24.784 -0.795 1.00 0.00 C ATOM 76 O SER A 7 -2.433 23.704 -0.256 1.00 0.00 O ATOM 77 CB SER A 7 -2.434 26.631 0.883 1.00 0.00 C ATOM 78 OG SER A 7 -3.057 27.706 0.191 1.00 0.00 O ATOM 0 H SER A 7 -1.292 27.684 -1.074 1.00 0.00 H new ATOM 0 HA SER A 7 -0.686 25.406 0.588 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.195 25.942 1.249 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.905 27.015 1.755 1.00 0.00 H new ATOM 0 HG SER A 7 -3.678 28.166 0.793 1.00 0.00 H new ATOM 84 N ILE A 8 -2.540 25.054 -2.056 1.00 0.00 N ATOM 85 CA ILE A 8 -3.246 24.068 -2.881 1.00 0.00 C ATOM 86 C ILE A 8 -2.281 23.182 -3.671 1.00 0.00 C ATOM 87 O ILE A 8 -2.700 22.232 -4.327 1.00 0.00 O ATOM 88 CB ILE A 8 -4.247 24.741 -3.849 1.00 0.00 C ATOM 89 CG1 ILE A 8 -5.007 25.870 -3.142 1.00 0.00 C ATOM 90 CG2 ILE A 8 -5.226 23.714 -4.401 1.00 0.00 C ATOM 91 CD1 ILE A 8 -5.872 26.695 -4.073 1.00 0.00 C ATOM 0 H ILE A 8 -2.348 25.939 -2.525 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.802 23.437 -2.188 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.684 25.169 -4.679 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.635 25.441 -2.361 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.290 26.526 -2.649 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.923 24.204 -5.080 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.677 22.941 -4.940 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.779 23.260 -3.579 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.379 27.474 -3.504 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.247 27.154 -4.839 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.613 26.051 -4.547 1.00 0.00 H new ATOM 103 N ASP A 9 -0.990 23.471 -3.580 1.00 0.00 N ATOM 104 CA ASP A 9 0.014 22.665 -4.264 1.00 0.00 C ATOM 105 C ASP A 9 0.440 21.504 -3.369 1.00 0.00 C ATOM 106 O ASP A 9 0.204 20.339 -3.685 1.00 0.00 O ATOM 107 CB ASP A 9 1.227 23.519 -4.651 1.00 0.00 C ATOM 108 CG ASP A 9 2.270 22.735 -5.419 1.00 0.00 C ATOM 109 OD1 ASP A 9 3.163 22.145 -4.775 1.00 0.00 O ATOM 110 OD2 ASP A 9 2.192 22.706 -6.665 1.00 0.00 O ATOM 0 H ASP A 9 -0.614 24.252 -3.043 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.421 22.266 -5.180 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.894 24.363 -5.255 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.679 23.931 -3.749 1.00 0.00 H new ATOM 115 N LEU A 10 1.057 21.845 -2.246 1.00 0.00 N ATOM 116 CA LEU A 10 1.527 20.852 -1.280 1.00 0.00 C ATOM 117 C LEU A 10 0.384 19.983 -0.739 1.00 0.00 C ATOM 118 O LEU A 10 0.479 18.755 -0.750 1.00 0.00 O ATOM 119 CB LEU A 10 2.255 21.549 -0.121 1.00 0.00 C ATOM 120 CG LEU A 10 1.426 22.581 0.653 1.00 0.00 C ATOM 121 CD1 LEU A 10 0.916 21.989 1.956 1.00 0.00 C ATOM 122 CD2 LEU A 10 2.254 23.826 0.929 1.00 0.00 C ATOM 0 H LEU A 10 1.247 22.810 -1.977 1.00 0.00 H new ATOM 0 HA LEU A 10 2.219 20.191 -1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.600 20.788 0.578 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.142 22.044 -0.517 1.00 0.00 H new ATOM 0 HG LEU A 10 0.568 22.860 0.041 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.330 22.737 2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.290 21.123 1.742 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.761 21.682 2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.652 24.549 1.479 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.129 23.557 1.521 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.576 24.265 -0.015 1.00 0.00 H new ATOM 134 N THR A 11 -0.687 20.620 -0.259 1.00 0.00 N ATOM 135 CA THR A 11 -1.831 19.893 0.300 1.00 0.00 C ATOM 136 C THR A 11 -2.440 18.938 -0.718 1.00 0.00 C ATOM 137 O THR A 11 -2.490 17.729 -0.482 1.00 0.00 O ATOM 138 CB THR A 11 -2.897 20.868 0.811 1.00 0.00 C ATOM 139 OG1 THR A 11 -2.298 22.017 1.382 1.00 0.00 O ATOM 140 CG2 THR A 11 -3.805 20.268 1.860 1.00 0.00 C ATOM 0 H THR A 11 -0.787 21.635 -0.246 1.00 0.00 H new ATOM 0 HA THR A 11 -1.462 19.302 1.138 1.00 0.00 H new ATOM 0 HB THR A 11 -3.492 21.123 -0.066 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.621 22.818 0.919 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.535 21.012 2.178 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.324 19.405 1.442 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.211 19.953 2.718 1.00 0.00 H new ATOM 148 N PHE A 12 -2.894 19.472 -1.853 1.00 0.00 N ATOM 149 CA PHE A 12 -3.482 18.643 -2.892 1.00 0.00 C ATOM 150 C PHE A 12 -2.495 17.571 -3.366 1.00 0.00 C ATOM 151 O PHE A 12 -2.903 16.481 -3.774 1.00 0.00 O ATOM 152 CB PHE A 12 -3.933 19.525 -4.049 1.00 0.00 C ATOM 153 CG PHE A 12 -5.422 19.559 -4.223 1.00 0.00 C ATOM 154 CD1 PHE A 12 -6.207 20.298 -3.356 1.00 0.00 C ATOM 155 CD2 PHE A 12 -6.035 18.852 -5.243 1.00 0.00 C ATOM 156 CE1 PHE A 12 -7.579 20.333 -3.502 1.00 0.00 C ATOM 157 CE2 PHE A 12 -7.408 18.881 -5.395 1.00 0.00 C ATOM 158 CZ PHE A 12 -8.183 19.623 -4.523 1.00 0.00 C ATOM 0 H PHE A 12 -2.864 20.468 -2.070 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.350 18.124 -2.484 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.570 20.540 -3.886 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.474 19.166 -4.971 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.741 20.854 -2.556 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.434 18.272 -5.927 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.180 20.915 -2.819 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -7.875 18.325 -6.194 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.256 19.648 -4.639 1.00 0.00 H new ATOM 168 N HIS A 13 -1.196 17.877 -3.289 1.00 0.00 N ATOM 169 CA HIS A 13 -0.160 16.927 -3.691 1.00 0.00 C ATOM 170 C HIS A 13 0.056 15.870 -2.607 1.00 0.00 C ATOM 171 O HIS A 13 0.094 14.675 -2.904 1.00 0.00 O ATOM 172 CB HIS A 13 1.160 17.650 -3.981 1.00 0.00 C ATOM 173 CG HIS A 13 2.113 16.857 -4.826 1.00 0.00 C ATOM 174 ND1 HIS A 13 2.231 15.484 -4.747 1.00 0.00 N ATOM 175 CD2 HIS A 13 2.999 17.255 -5.768 1.00 0.00 C ATOM 176 CE1 HIS A 13 3.150 15.073 -5.604 1.00 0.00 C ATOM 177 NE2 HIS A 13 3.631 16.128 -6.237 1.00 0.00 N ATOM 0 H HIS A 13 -0.840 18.772 -2.953 1.00 0.00 H new ATOM 0 HA HIS A 13 -0.497 16.433 -4.602 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.944 18.594 -4.482 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.645 17.895 -3.036 1.00 0.00 H new ATOM 0 HD1 HIS A 13 1.693 14.881 -4.125 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.177 18.270 -6.091 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.456 14.049 -5.760 1.00 0.00 H new ATOM 186 N LEU A 14 0.205 16.313 -1.356 1.00 0.00 N ATOM 187 CA LEU A 14 0.422 15.392 -0.239 1.00 0.00 C ATOM 188 C LEU A 14 -0.824 14.545 0.034 1.00 0.00 C ATOM 189 O LEU A 14 -0.721 13.333 0.237 1.00 0.00 O ATOM 190 CB LEU A 14 0.856 16.148 1.026 1.00 0.00 C ATOM 191 CG LEU A 14 -0.200 17.059 1.649 1.00 0.00 C ATOM 192 CD1 LEU A 14 -1.070 16.289 2.630 1.00 0.00 C ATOM 193 CD2 LEU A 14 0.460 18.240 2.340 1.00 0.00 C ATOM 0 H LEU A 14 0.179 17.298 -1.093 1.00 0.00 H new ATOM 0 HA LEU A 14 1.229 14.717 -0.523 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.167 15.419 1.774 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.732 16.750 0.784 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.839 17.435 0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.814 16.959 3.060 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.573 15.475 2.109 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.447 15.880 3.425 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.306 18.879 2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.124 17.878 3.125 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.037 18.811 1.613 1.00 0.00 H new ATOM 205 N LEU A 15 -2.003 15.177 0.025 1.00 0.00 N ATOM 206 CA LEU A 15 -3.250 14.448 0.263 1.00 0.00 C ATOM 207 C LEU A 15 -3.502 13.433 -0.848 1.00 0.00 C ATOM 208 O LEU A 15 -3.983 12.329 -0.591 1.00 0.00 O ATOM 209 CB LEU A 15 -4.438 15.414 0.417 1.00 0.00 C ATOM 210 CG LEU A 15 -5.088 15.895 -0.884 1.00 0.00 C ATOM 211 CD1 LEU A 15 -6.102 14.878 -1.389 1.00 0.00 C ATOM 212 CD2 LEU A 15 -5.756 17.243 -0.672 1.00 0.00 C ATOM 0 H LEU A 15 -2.118 16.177 -0.142 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.149 13.902 1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.202 14.925 1.022 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.100 16.287 0.975 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.307 16.004 -1.637 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.551 15.240 -2.314 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.602 13.928 -1.576 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.880 14.737 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.214 17.573 -1.605 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.523 17.152 0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.011 17.973 -0.356 1.00 0.00 H new ATOM 224 N ARG A 16 -3.142 13.796 -2.078 1.00 0.00 N ATOM 225 CA ARG A 16 -3.300 12.892 -3.212 1.00 0.00 C ATOM 226 C ARG A 16 -2.549 11.593 -2.921 1.00 0.00 C ATOM 227 O ARG A 16 -3.118 10.504 -2.968 1.00 0.00 O ATOM 228 CB ARG A 16 -2.764 13.538 -4.499 1.00 0.00 C ATOM 229 CG ARG A 16 -2.175 12.533 -5.481 1.00 0.00 C ATOM 230 CD ARG A 16 -1.895 13.141 -6.849 1.00 0.00 C ATOM 231 NE ARG A 16 -2.902 14.131 -7.251 1.00 0.00 N ATOM 232 CZ ARG A 16 -4.027 13.847 -7.898 1.00 0.00 C ATOM 233 NH1 ARG A 16 -4.373 12.597 -8.141 1.00 0.00 N ATOM 234 NH2 ARG A 16 -4.824 14.826 -8.283 1.00 0.00 N ATOM 0 H ARG A 16 -2.742 14.704 -2.312 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.359 12.680 -3.357 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.573 14.081 -4.988 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.000 14.270 -4.238 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.249 12.131 -5.071 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.864 11.696 -5.594 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.913 13.614 -6.837 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.857 12.346 -7.594 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.725 15.108 -7.016 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.773 11.832 -7.831 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.240 12.395 -8.639 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.575 15.795 -8.083 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.689 14.614 -8.780 1.00 0.00 H new ATOM 248 N THR A 17 -1.264 11.734 -2.608 1.00 0.00 N ATOM 249 CA THR A 17 -0.403 10.594 -2.292 1.00 0.00 C ATOM 250 C THR A 17 -1.019 9.698 -1.215 1.00 0.00 C ATOM 251 O THR A 17 -0.985 8.473 -1.338 1.00 0.00 O ATOM 252 CB THR A 17 0.972 11.082 -1.830 1.00 0.00 C ATOM 253 OG1 THR A 17 1.468 12.081 -2.702 1.00 0.00 O ATOM 254 CG2 THR A 17 2.007 9.981 -1.766 1.00 0.00 C ATOM 0 H THR A 17 -0.790 12.636 -2.566 1.00 0.00 H new ATOM 0 HA THR A 17 -0.296 10.003 -3.202 1.00 0.00 H new ATOM 0 HB THR A 17 0.816 11.474 -0.825 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.347 12.381 -2.389 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.958 10.395 -1.432 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.679 9.213 -1.065 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.131 9.540 -2.755 1.00 0.00 H new ATOM 262 N LEU A 18 -1.577 10.305 -0.161 1.00 0.00 N ATOM 263 CA LEU A 18 -2.188 9.534 0.927 1.00 0.00 C ATOM 264 C LEU A 18 -3.306 8.619 0.413 1.00 0.00 C ATOM 265 O LEU A 18 -3.433 7.474 0.853 1.00 0.00 O ATOM 266 CB LEU A 18 -2.705 10.473 2.033 1.00 0.00 C ATOM 267 CG LEU A 18 -4.193 10.839 1.974 1.00 0.00 C ATOM 268 CD1 LEU A 18 -5.041 9.749 2.610 1.00 0.00 C ATOM 269 CD2 LEU A 18 -4.440 12.170 2.666 1.00 0.00 C ATOM 0 H LEU A 18 -1.618 11.317 -0.039 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.417 8.893 1.354 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.505 10.007 2.998 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.124 11.395 1.998 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.480 10.931 0.927 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.093 10.029 2.557 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.888 8.811 2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.751 9.624 3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.501 12.415 2.615 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.133 12.100 3.710 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.863 12.951 2.170 1.00 0.00 H new ATOM 281 N LEU A 19 -4.110 9.121 -0.526 1.00 0.00 N ATOM 282 CA LEU A 19 -5.206 8.330 -1.089 1.00 0.00 C ATOM 283 C LEU A 19 -4.742 7.503 -2.289 1.00 0.00 C ATOM 284 O LEU A 19 -5.158 6.354 -2.457 1.00 0.00 O ATOM 285 CB LEU A 19 -6.392 9.230 -1.471 1.00 0.00 C ATOM 286 CG LEU A 19 -6.216 10.062 -2.745 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.723 9.300 -3.960 1.00 0.00 C ATOM 288 CD2 LEU A 19 -6.939 11.392 -2.613 1.00 0.00 C ATOM 0 H LEU A 19 -4.025 10.062 -0.910 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.539 7.635 -0.318 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.276 8.603 -1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.590 9.909 -0.641 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.152 10.256 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.588 9.909 -4.854 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.163 8.371 -4.066 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.781 9.073 -3.832 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.804 11.972 -3.526 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -8.002 11.214 -2.450 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.530 11.946 -1.768 1.00 0.00 H new ATOM 300 N GLU A 20 -3.874 8.087 -3.110 1.00 0.00 N ATOM 301 CA GLU A 20 -3.346 7.400 -4.289 1.00 0.00 C ATOM 302 C GLU A 20 -2.602 6.137 -3.896 1.00 0.00 C ATOM 303 O GLU A 20 -2.770 5.074 -4.500 1.00 0.00 O ATOM 304 CB GLU A 20 -2.437 8.332 -5.100 1.00 0.00 C ATOM 305 CG GLU A 20 -2.711 8.297 -6.597 1.00 0.00 C ATOM 306 CD GLU A 20 -3.696 9.359 -7.041 1.00 0.00 C ATOM 307 OE1 GLU A 20 -4.917 9.128 -6.916 1.00 0.00 O ATOM 308 OE2 GLU A 20 -3.248 10.424 -7.519 1.00 0.00 O ATOM 0 H GLU A 20 -3.520 9.035 -2.982 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.190 7.114 -4.916 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.563 9.353 -4.740 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.397 8.057 -4.923 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.773 8.430 -7.136 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.097 7.314 -6.868 1.00 0.00 H new ATOM 315 N LEU A 21 -1.810 6.269 -2.856 1.00 0.00 N ATOM 316 CA LEU A 21 -1.036 5.151 -2.317 1.00 0.00 C ATOM 317 C LEU A 21 -1.979 4.058 -1.809 1.00 0.00 C ATOM 318 O LEU A 21 -1.722 2.863 -1.996 1.00 0.00 O ATOM 319 CB LEU A 21 -0.086 5.626 -1.203 1.00 0.00 C ATOM 320 CG LEU A 21 -0.679 5.690 0.210 1.00 0.00 C ATOM 321 CD1 LEU A 21 -0.543 4.348 0.911 1.00 0.00 C ATOM 322 CD2 LEU A 21 0.004 6.775 1.025 1.00 0.00 C ATOM 0 H LEU A 21 -1.678 7.147 -2.355 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.422 4.734 -3.116 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.778 4.961 -1.182 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.281 6.618 -1.466 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.738 5.931 0.123 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.970 4.415 1.912 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.073 3.585 0.341 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.511 4.081 0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.429 6.806 2.025 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.070 6.559 1.098 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.138 7.740 0.538 1.00 0.00 H new ATOM 334 N ALA A 22 -3.089 4.478 -1.193 1.00 0.00 N ATOM 335 CA ALA A 22 -4.087 3.542 -0.689 1.00 0.00 C ATOM 336 C ALA A 22 -4.634 2.697 -1.834 1.00 0.00 C ATOM 337 O ALA A 22 -4.741 1.473 -1.725 1.00 0.00 O ATOM 338 CB ALA A 22 -5.211 4.291 0.017 1.00 0.00 C ATOM 0 H ALA A 22 -3.315 5.460 -1.034 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.615 2.879 0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.947 3.578 0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.802 4.857 0.854 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.689 4.975 -0.684 1.00 0.00 H new ATOM 344 N ARG A 23 -4.949 3.361 -2.944 1.00 0.00 N ATOM 345 CA ARG A 23 -5.458 2.683 -4.135 1.00 0.00 C ATOM 346 C ARG A 23 -4.464 1.619 -4.599 1.00 0.00 C ATOM 347 O ARG A 23 -4.827 0.454 -4.776 1.00 0.00 O ATOM 348 CB ARG A 23 -5.719 3.691 -5.264 1.00 0.00 C ATOM 349 CG ARG A 23 -6.663 4.826 -4.882 1.00 0.00 C ATOM 350 CD ARG A 23 -8.090 4.338 -4.687 1.00 0.00 C ATOM 351 NE ARG A 23 -8.691 3.880 -5.943 1.00 0.00 N ATOM 352 CZ ARG A 23 -9.192 4.683 -6.877 1.00 0.00 C ATOM 353 NH1 ARG A 23 -9.154 5.994 -6.731 1.00 0.00 N ATOM 354 NH2 ARG A 23 -9.723 4.168 -7.969 1.00 0.00 N ATOM 0 H ARG A 23 -4.860 4.372 -3.044 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.401 2.200 -3.880 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.768 4.116 -5.583 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.134 3.161 -6.121 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.312 5.296 -3.963 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.644 5.590 -5.659 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.099 3.523 -3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.694 5.143 -4.268 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.727 2.875 -6.112 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.737 6.402 -5.894 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.542 6.599 -7.455 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.749 3.156 -8.095 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.108 4.782 -8.687 1.00 0.00 H new ATOM 368 N THR A 24 -3.201 2.023 -4.773 1.00 0.00 N ATOM 369 CA THR A 24 -2.147 1.097 -5.195 1.00 0.00 C ATOM 370 C THR A 24 -2.051 -0.075 -4.222 1.00 0.00 C ATOM 371 O THR A 24 -2.012 -1.236 -4.637 1.00 0.00 O ATOM 372 CB THR A 24 -0.800 1.815 -5.286 1.00 0.00 C ATOM 373 OG1 THR A 24 -0.799 2.731 -6.366 1.00 0.00 O ATOM 374 CG2 THR A 24 0.377 0.879 -5.479 1.00 0.00 C ATOM 0 H THR A 24 -2.885 2.982 -4.628 1.00 0.00 H new ATOM 0 HA THR A 24 -2.403 0.716 -6.184 1.00 0.00 H new ATOM 0 HB THR A 24 -0.680 2.322 -4.329 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.069 3.184 -6.410 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.298 1.459 -5.535 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.434 0.188 -4.638 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.246 0.316 -6.403 1.00 0.00 H new ATOM 382 N GLN A 25 -2.041 0.232 -2.923 1.00 0.00 N ATOM 383 CA GLN A 25 -1.987 -0.808 -1.907 1.00 0.00 C ATOM 384 C GLN A 25 -3.222 -1.691 -2.026 1.00 0.00 C ATOM 385 O GLN A 25 -3.119 -2.917 -2.087 1.00 0.00 O ATOM 386 CB GLN A 25 -1.881 -0.195 -0.507 1.00 0.00 C ATOM 387 CG GLN A 25 -0.772 -0.806 0.341 1.00 0.00 C ATOM 388 CD GLN A 25 0.576 -0.797 -0.358 1.00 0.00 C ATOM 389 OE1 GLN A 25 0.897 -1.705 -1.130 1.00 0.00 O ATOM 390 NE2 GLN A 25 1.372 0.231 -0.101 1.00 0.00 N ATOM 0 H GLN A 25 -2.069 1.184 -2.558 1.00 0.00 H new ATOM 0 HA GLN A 25 -1.098 -1.419 -2.064 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.707 0.877 -0.600 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.833 -0.320 0.009 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.693 -0.256 1.279 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.038 -1.832 0.594 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.070 0.961 0.544 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.287 0.292 -0.548 1.00 0.00 H new ATOM 399 N SER A 26 -4.389 -1.050 -2.110 1.00 0.00 N ATOM 400 CA SER A 26 -5.653 -1.765 -2.276 1.00 0.00 C ATOM 401 C SER A 26 -5.586 -2.667 -3.502 1.00 0.00 C ATOM 402 O SER A 26 -6.019 -3.816 -3.457 1.00 0.00 O ATOM 403 CB SER A 26 -6.815 -0.785 -2.418 1.00 0.00 C ATOM 404 OG SER A 26 -8.059 -1.427 -2.171 1.00 0.00 O ATOM 0 H SER A 26 -4.484 -0.035 -2.066 1.00 0.00 H new ATOM 0 HA SER A 26 -5.820 -2.375 -1.388 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.684 0.042 -1.720 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.815 -0.359 -3.421 1.00 0.00 H new ATOM 0 HG SER A 26 -8.787 -0.778 -2.267 1.00 0.00 H new ATOM 410 N GLN A 27 -5.021 -2.132 -4.592 1.00 0.00 N ATOM 411 CA GLN A 27 -4.863 -2.882 -5.840 1.00 0.00 C ATOM 412 C GLN A 27 -4.390 -4.306 -5.560 1.00 0.00 C ATOM 413 O GLN A 27 -4.945 -5.268 -6.097 1.00 0.00 O ATOM 414 CB GLN A 27 -3.876 -2.164 -6.770 1.00 0.00 C ATOM 415 CG GLN A 27 -3.867 -2.708 -8.191 1.00 0.00 C ATOM 416 CD GLN A 27 -5.260 -2.831 -8.773 1.00 0.00 C ATOM 417 OE1 GLN A 27 -5.724 -1.948 -9.489 1.00 0.00 O ATOM 418 NE2 GLN A 27 -5.938 -3.925 -8.463 1.00 0.00 N ATOM 0 H GLN A 27 -4.665 -1.177 -4.632 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.834 -2.936 -6.333 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.124 -1.103 -6.798 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.872 -2.246 -6.353 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.269 -2.053 -8.824 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.385 -3.686 -8.199 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.515 -4.635 -7.865 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.883 -4.058 -8.823 1.00 0.00 H new ATOM 427 N ARG A 28 -3.392 -4.432 -4.690 1.00 0.00 N ATOM 428 CA ARG A 28 -2.877 -5.740 -4.295 1.00 0.00 C ATOM 429 C ARG A 28 -3.650 -6.246 -3.078 1.00 0.00 C ATOM 430 O ARG A 28 -3.999 -7.424 -2.994 1.00 0.00 O ATOM 431 CB ARG A 28 -1.372 -5.686 -4.005 1.00 0.00 C ATOM 432 CG ARG A 28 -0.968 -4.611 -3.014 1.00 0.00 C ATOM 433 CD ARG A 28 0.518 -4.677 -2.697 1.00 0.00 C ATOM 434 NE ARG A 28 1.339 -4.432 -3.889 1.00 0.00 N ATOM 435 CZ ARG A 28 1.897 -3.264 -4.199 1.00 0.00 C ATOM 436 NH1 ARG A 28 1.768 -2.213 -3.408 1.00 0.00 N ATOM 437 NH2 ARG A 28 2.599 -3.151 -5.310 1.00 0.00 N ATOM 0 H ARG A 28 -2.923 -3.643 -4.244 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.019 -6.435 -5.123 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.052 -6.655 -3.623 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.839 -5.520 -4.941 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.211 -3.629 -3.421 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.543 -4.727 -2.095 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.760 -3.940 -1.931 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.759 -5.657 -2.284 1.00 0.00 H new ATOM 0 HE ARG A 28 1.493 -5.214 -4.526 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.233 -2.289 -2.543 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.203 -1.326 -3.663 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.712 -3.956 -5.926 1.00 0.00 H new ATOM 0 HH22 ARG A 28 3.029 -2.259 -5.553 1.00 0.00 H new ATOM 451 N GLU A 29 -3.941 -5.329 -2.150 1.00 0.00 N ATOM 452 CA GLU A 29 -4.699 -5.645 -0.940 1.00 0.00 C ATOM 453 C GLU A 29 -5.956 -6.446 -1.267 1.00 0.00 C ATOM 454 O GLU A 29 -6.212 -7.482 -0.656 1.00 0.00 O ATOM 455 CB GLU A 29 -5.074 -4.352 -0.209 1.00 0.00 C ATOM 456 CG GLU A 29 -4.967 -4.445 1.304 1.00 0.00 C ATOM 457 CD GLU A 29 -6.309 -4.315 1.989 1.00 0.00 C ATOM 458 OE1 GLU A 29 -6.794 -3.173 2.136 1.00 0.00 O ATOM 459 OE2 GLU A 29 -6.878 -5.355 2.373 1.00 0.00 O ATOM 0 H GLU A 29 -3.658 -4.351 -2.218 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.070 -6.257 -0.294 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.428 -3.548 -0.560 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.095 -4.079 -0.475 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.515 -5.399 1.575 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.300 -3.663 1.667 1.00 0.00 H new ATOM 466 N ARG A 30 -6.731 -5.971 -2.241 1.00 0.00 N ATOM 467 CA ARG A 30 -7.960 -6.658 -2.649 1.00 0.00 C ATOM 468 C ARG A 30 -7.684 -8.112 -3.033 1.00 0.00 C ATOM 469 O ARG A 30 -8.441 -9.016 -2.668 1.00 0.00 O ATOM 470 CB ARG A 30 -8.640 -5.929 -3.812 1.00 0.00 C ATOM 471 CG ARG A 30 -7.765 -5.777 -5.042 1.00 0.00 C ATOM 472 CD ARG A 30 -8.577 -5.353 -6.252 1.00 0.00 C ATOM 473 NE ARG A 30 -9.220 -4.053 -6.044 1.00 0.00 N ATOM 474 CZ ARG A 30 -10.437 -3.732 -6.473 1.00 0.00 C ATOM 475 NH1 ARG A 30 -11.156 -4.588 -7.180 1.00 0.00 N ATOM 476 NH2 ARG A 30 -10.931 -2.541 -6.204 1.00 0.00 N ATOM 0 H ARG A 30 -6.533 -5.117 -2.762 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.633 -6.651 -1.792 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.545 -6.471 -4.087 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.951 -4.940 -3.475 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.987 -5.039 -4.848 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.263 -6.721 -5.252 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.928 -5.302 -7.126 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.337 -6.106 -6.462 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.696 -3.343 -5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.778 -5.509 -7.403 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.088 -4.327 -7.502 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.380 -1.870 -5.669 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.864 -2.290 -6.531 1.00 0.00 H new ATOM 490 N ALA A 31 -6.584 -8.330 -3.751 1.00 0.00 N ATOM 491 CA ALA A 31 -6.186 -9.671 -4.171 1.00 0.00 C ATOM 492 C ALA A 31 -5.637 -10.457 -2.984 1.00 0.00 C ATOM 493 O ALA A 31 -5.874 -11.660 -2.856 1.00 0.00 O ATOM 494 CB ALA A 31 -5.153 -9.589 -5.287 1.00 0.00 C ATOM 0 H ALA A 31 -5.950 -7.591 -4.055 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.063 -10.194 -4.552 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.865 -10.595 -5.591 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.580 -9.061 -6.140 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.274 -9.052 -4.930 1.00 0.00 H new ATOM 500 N GLU A 32 -4.917 -9.757 -2.112 1.00 0.00 N ATOM 501 CA GLU A 32 -4.340 -10.362 -0.918 1.00 0.00 C ATOM 502 C GLU A 32 -5.431 -10.692 0.087 1.00 0.00 C ATOM 503 O GLU A 32 -5.553 -11.837 0.524 1.00 0.00 O ATOM 504 CB GLU A 32 -3.296 -9.418 -0.302 1.00 0.00 C ATOM 505 CG GLU A 32 -1.859 -9.733 -0.706 1.00 0.00 C ATOM 506 CD GLU A 32 -1.730 -10.198 -2.144 1.00 0.00 C ATOM 507 OE1 GLU A 32 -1.997 -11.391 -2.408 1.00 0.00 O ATOM 508 OE2 GLU A 32 -1.358 -9.373 -3.005 1.00 0.00 O ATOM 0 H GLU A 32 -4.719 -8.762 -2.213 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.843 -11.291 -1.196 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.529 -8.394 -0.595 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.376 -9.464 0.784 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.245 -8.844 -0.562 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.463 -10.504 -0.045 1.00 0.00 H new ATOM 515 N GLN A 33 -6.251 -9.703 0.426 1.00 0.00 N ATOM 516 CA GLN A 33 -7.351 -9.928 1.356 1.00 0.00 C ATOM 517 C GLN A 33 -8.224 -11.074 0.847 1.00 0.00 C ATOM 518 O GLN A 33 -8.708 -11.895 1.630 1.00 0.00 O ATOM 519 CB GLN A 33 -8.186 -8.654 1.533 1.00 0.00 C ATOM 520 CG GLN A 33 -8.045 -8.017 2.909 1.00 0.00 C ATOM 521 CD GLN A 33 -8.460 -8.942 4.034 1.00 0.00 C ATOM 522 OE1 GLN A 33 -9.643 -9.132 4.291 1.00 0.00 O ATOM 523 NE2 GLN A 33 -7.485 -9.527 4.713 1.00 0.00 N ATOM 0 H GLN A 33 -6.177 -8.748 0.075 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.940 -10.195 2.329 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -7.892 -7.929 0.775 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.235 -8.890 1.357 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -7.009 -7.714 3.059 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -8.651 -7.112 2.948 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -6.512 -9.343 4.469 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -7.707 -10.161 5.480 1.00 0.00 H new ATOM 532 N ASN A 34 -8.390 -11.143 -0.480 1.00 0.00 N ATOM 533 CA ASN A 34 -9.171 -12.201 -1.107 1.00 0.00 C ATOM 534 C ASN A 34 -8.628 -13.575 -0.714 1.00 0.00 C ATOM 535 O ASN A 34 -9.395 -14.469 -0.355 1.00 0.00 O ATOM 536 CB ASN A 34 -9.158 -12.044 -2.631 1.00 0.00 C ATOM 537 CG ASN A 34 -10.551 -12.029 -3.224 1.00 0.00 C ATOM 538 OD1 ASN A 34 -11.124 -13.074 -3.514 1.00 0.00 O ATOM 539 ND2 ASN A 34 -11.108 -10.841 -3.408 1.00 0.00 N ATOM 0 H ASN A 34 -7.990 -10.473 -1.137 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.200 -12.121 -0.756 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.645 -11.119 -2.893 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -8.587 -12.861 -3.072 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.046 -10.773 -3.804 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.599 -9.994 -3.154 1.00 0.00 H new ATOM 546 N ARG A 35 -7.299 -13.739 -0.761 1.00 0.00 N ATOM 547 CA ARG A 35 -6.690 -15.015 -0.384 1.00 0.00 C ATOM 548 C ARG A 35 -6.619 -15.160 1.138 1.00 0.00 C ATOM 549 O ARG A 35 -6.740 -16.268 1.665 1.00 0.00 O ATOM 550 CB ARG A 35 -5.306 -15.200 -1.025 1.00 0.00 C ATOM 551 CG ARG A 35 -4.399 -13.986 -0.935 1.00 0.00 C ATOM 552 CD ARG A 35 -3.003 -14.289 -1.468 1.00 0.00 C ATOM 553 NE ARG A 35 -3.050 -14.997 -2.755 1.00 0.00 N ATOM 554 CZ ARG A 35 -2.934 -14.418 -3.948 1.00 0.00 C ATOM 555 NH1 ARG A 35 -2.675 -13.128 -4.063 1.00 0.00 N ATOM 556 NH2 ARG A 35 -3.053 -15.147 -5.040 1.00 0.00 N ATOM 0 H ARG A 35 -6.639 -13.018 -1.051 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.331 -15.808 -0.770 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.809 -16.044 -0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.439 -15.461 -2.075 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.835 -13.163 -1.501 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.330 -13.658 0.102 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.449 -13.358 -1.586 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.460 -14.893 -0.741 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.181 -16.008 -2.732 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.560 -12.555 -3.227 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.590 -12.705 -4.987 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.233 -16.148 -4.968 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.965 -14.710 -5.957 1.00 0.00 H new ATOM 570 N ILE A 36 -6.461 -14.038 1.840 1.00 0.00 N ATOM 571 CA ILE A 36 -6.413 -14.051 3.304 1.00 0.00 C ATOM 572 C ILE A 36 -7.737 -14.552 3.877 1.00 0.00 C ATOM 573 O ILE A 36 -7.765 -15.436 4.735 1.00 0.00 O ATOM 574 CB ILE A 36 -6.105 -12.650 3.887 1.00 0.00 C ATOM 575 CG1 ILE A 36 -4.703 -12.194 3.474 1.00 0.00 C ATOM 576 CG2 ILE A 36 -6.233 -12.663 5.407 1.00 0.00 C ATOM 577 CD1 ILE A 36 -4.328 -10.825 3.998 1.00 0.00 C ATOM 0 H ILE A 36 -6.364 -13.112 1.422 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.606 -14.726 3.589 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.831 -11.944 3.485 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -3.974 -12.922 3.831 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.639 -12.187 2.386 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.013 -11.670 5.799 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -7.249 -12.946 5.684 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.529 -13.382 5.825 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -3.322 -10.571 3.664 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -5.033 -10.085 3.620 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -4.358 -10.832 5.088 1.00 0.00 H new ATOM 589 N ILE A 37 -8.831 -13.986 3.378 1.00 0.00 N ATOM 590 CA ILE A 37 -10.171 -14.373 3.814 1.00 0.00 C ATOM 591 C ILE A 37 -10.504 -15.789 3.346 1.00 0.00 C ATOM 592 O ILE A 37 -11.088 -16.576 4.090 1.00 0.00 O ATOM 593 CB ILE A 37 -11.244 -13.392 3.288 1.00 0.00 C ATOM 594 CG1 ILE A 37 -10.988 -11.980 3.824 1.00 0.00 C ATOM 595 CG2 ILE A 37 -12.641 -13.859 3.677 1.00 0.00 C ATOM 596 CD1 ILE A 37 -11.030 -11.884 5.334 1.00 0.00 C ATOM 0 H ILE A 37 -8.817 -13.254 2.668 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.177 -14.341 4.904 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.180 -13.370 2.200 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.013 -11.640 3.474 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.731 -11.302 3.405 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -13.380 -13.154 3.296 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.827 -14.845 3.250 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.717 -13.913 4.763 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.840 -10.855 5.639 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -12.013 -12.192 5.691 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.268 -12.535 5.761 1.00 0.00 H new ATOM 608 N PHE A 38 -10.118 -16.108 2.109 1.00 0.00 N ATOM 609 CA PHE A 38 -10.365 -17.432 1.537 1.00 0.00 C ATOM 610 C PHE A 38 -9.871 -18.549 2.463 1.00 0.00 C ATOM 611 O PHE A 38 -10.497 -19.604 2.559 1.00 0.00 O ATOM 612 CB PHE A 38 -9.694 -17.550 0.166 1.00 0.00 C ATOM 613 CG PHE A 38 -10.656 -17.830 -0.953 1.00 0.00 C ATOM 614 CD1 PHE A 38 -11.275 -19.064 -1.060 1.00 0.00 C ATOM 615 CD2 PHE A 38 -10.942 -16.857 -1.899 1.00 0.00 C ATOM 616 CE1 PHE A 38 -12.161 -19.324 -2.087 1.00 0.00 C ATOM 617 CE2 PHE A 38 -11.827 -17.111 -2.929 1.00 0.00 C ATOM 618 CZ PHE A 38 -12.439 -18.347 -3.023 1.00 0.00 C ATOM 0 H PHE A 38 -9.632 -15.466 1.483 1.00 0.00 H new ATOM 0 HA PHE A 38 -11.443 -17.547 1.422 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -9.160 -16.624 -0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -8.950 -18.346 0.202 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -11.062 -19.832 -0.332 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -10.467 -15.889 -1.830 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -12.636 -20.291 -2.158 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -12.040 -16.345 -3.660 1.00 0.00 H new ATOM 0 HZ PHE A 38 -13.133 -18.548 -3.826 1.00 0.00 H new ATOM 628 N ASP A 39 -8.747 -18.306 3.139 1.00 0.00 N ATOM 629 CA ASP A 39 -8.167 -19.287 4.055 1.00 0.00 C ATOM 630 C ASP A 39 -8.895 -19.339 5.410 1.00 0.00 C ATOM 631 O ASP A 39 -8.490 -20.077 6.314 1.00 0.00 O ATOM 632 CB ASP A 39 -6.679 -18.986 4.269 1.00 0.00 C ATOM 633 CG ASP A 39 -5.794 -20.191 4.017 1.00 0.00 C ATOM 634 OD1 ASP A 39 -6.075 -21.268 4.587 1.00 0.00 O ATOM 635 OD2 ASP A 39 -4.817 -20.055 3.255 1.00 0.00 O ATOM 0 H ASP A 39 -8.220 -17.436 3.068 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.286 -20.267 3.592 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.378 -18.175 3.606 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -6.527 -18.636 5.290 1.00 0.00 H new ATOM 640 N SER A 40 -9.964 -18.562 5.558 1.00 0.00 N ATOM 641 CA SER A 40 -10.725 -18.536 6.801 1.00 0.00 C ATOM 642 C SER A 40 -12.058 -17.806 6.623 1.00 0.00 C ATOM 643 O SER A 40 -12.296 -16.761 7.232 1.00 0.00 O ATOM 644 CB SER A 40 -9.893 -17.875 7.895 1.00 0.00 C ATOM 645 OG SER A 40 -9.276 -18.849 8.723 1.00 0.00 O ATOM 0 H SER A 40 -10.322 -17.942 4.832 1.00 0.00 H new ATOM 0 HA SER A 40 -10.951 -19.562 7.090 1.00 0.00 H new ATOM 0 HB2 SER A 40 -9.130 -17.240 7.444 1.00 0.00 H new ATOM 0 HB3 SER A 40 -10.529 -17.228 8.500 1.00 0.00 H new ATOM 0 HG SER A 40 -8.845 -19.528 8.163 1.00 0.00 H new ATOM 651 N VAL A 41 -12.922 -18.368 5.780 1.00 0.00 N ATOM 652 CA VAL A 41 -14.233 -17.781 5.508 1.00 0.00 C ATOM 653 C VAL A 41 -15.360 -18.784 5.778 1.00 0.00 C ATOM 654 O VAL A 41 -15.202 -19.974 5.422 1.00 0.00 O ATOM 655 CB VAL A 41 -14.326 -17.265 4.050 1.00 0.00 C ATOM 656 CG1 VAL A 41 -13.969 -18.360 3.056 1.00 0.00 C ATOM 657 CG2 VAL A 41 -15.712 -16.710 3.759 1.00 0.00 C ATOM 658 OXT VAL A 41 -16.391 -18.369 6.349 1.00 0.00 O ATOM 0 H VAL A 41 -12.737 -19.233 5.272 1.00 0.00 H new ATOM 0 HA VAL A 41 -14.352 -16.935 6.185 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.602 -16.458 3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.043 -17.969 2.041 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -12.950 -18.700 3.240 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -14.658 -19.197 3.173 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -15.753 -16.354 2.730 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -16.455 -17.494 3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.923 -15.883 4.437 1.00 0.00 H new TER 668 VAL A 41