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= 0.437 K(o=0.44,f=-9.8!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 107:sc= 0.92 USER MOD Single : A 13 HIS : no HE2:sc= 0.253 K(o=0.25,f=-1.4) USER MOD Single : A 17 THR OG1 : rot 118:sc= 1.22 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.342 X(o=-0.34,f=-0.6) USER MOD Single : A 26 SER OG : rot -10:sc= 0.15 USER MOD Single : A 27 GLN : amide:sc= -0.0418 K(o=-0.042,f=-0.81) USER MOD Single : A 33 GLN : amide:sc= -0.65 K(o=-0.65,f=-5.3!) USER MOD Single : A 34 ASN : amide:sc= 0.937 K(o=0.94,f=0) USER MOD Single : A 40 SER OG : rot -33:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 2 1.958 37.406 -2.889 1.00 0.00 N ATOM 2 CA ASP A 2 1.778 35.946 -2.633 1.00 0.00 C ATOM 3 C ASP A 2 0.832 35.313 -3.662 1.00 0.00 C ATOM 4 O ASP A 2 0.453 35.960 -4.640 1.00 0.00 O ATOM 5 CB ASP A 2 1.227 35.774 -1.212 1.00 0.00 C ATOM 6 CG ASP A 2 -0.108 36.461 -1.029 1.00 0.00 C ATOM 7 OD1 ASP A 2 -0.153 37.700 -1.180 1.00 0.00 O ATOM 8 OD2 ASP A 2 -1.101 35.760 -0.760 1.00 0.00 O ATOM 0 HA ASP A 2 2.738 35.438 -2.728 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.120 34.712 -0.992 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.942 36.178 -0.496 1.00 0.00 H new ATOM 15 N ASN A 3 0.456 34.051 -3.438 1.00 0.00 N ATOM 16 CA ASN A 3 -0.445 33.344 -4.348 1.00 0.00 C ATOM 17 C ASN A 3 -0.986 32.061 -3.708 1.00 0.00 C ATOM 18 O ASN A 3 -0.223 31.259 -3.166 1.00 0.00 O ATOM 19 CB ASN A 3 0.276 33.009 -5.658 1.00 0.00 C ATOM 20 CG ASN A 3 -0.680 32.554 -6.743 1.00 0.00 C ATOM 21 OD1 ASN A 3 -1.343 31.528 -6.608 1.00 0.00 O ATOM 22 ND2 ASN A 3 -0.762 33.313 -7.823 1.00 0.00 N ATOM 0 H ASN A 3 0.761 33.500 -2.636 1.00 0.00 H new ATOM 0 HA ASN A 3 -1.288 34.002 -4.560 1.00 0.00 H new ATOM 0 HB2 ASN A 3 0.823 33.886 -6.004 1.00 0.00 H new ATOM 0 HB3 ASN A 3 1.012 32.227 -5.475 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -1.393 33.054 -8.582 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.195 34.157 -7.897 1.00 0.00 H new ATOM 29 N PRO A 4 -2.316 31.847 -3.768 1.00 0.00 N ATOM 30 CA PRO A 4 -2.953 30.651 -3.192 1.00 0.00 C ATOM 31 C PRO A 4 -2.535 29.352 -3.879 1.00 0.00 C ATOM 32 O PRO A 4 -2.607 28.273 -3.285 1.00 0.00 O ATOM 33 CB PRO A 4 -4.451 30.912 -3.386 1.00 0.00 C ATOM 34 CG PRO A 4 -4.528 31.883 -4.514 1.00 0.00 C ATOM 35 CD PRO A 4 -3.303 32.745 -4.398 1.00 0.00 C ATOM 0 HA PRO A 4 -2.661 30.509 -2.151 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.985 29.991 -3.620 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.901 31.321 -2.481 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.553 31.366 -5.473 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.436 32.483 -4.452 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.964 33.095 -5.373 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -3.489 33.629 -3.788 1.00 0.00 H new ATOM 43 N SER A 5 -2.088 29.461 -5.124 1.00 0.00 N ATOM 44 CA SER A 5 -1.649 28.291 -5.894 1.00 0.00 C ATOM 45 C SER A 5 -0.438 27.619 -5.267 1.00 0.00 C ATOM 46 O SER A 5 -0.173 26.444 -5.512 1.00 0.00 O ATOM 47 CB SER A 5 -1.350 28.669 -7.347 1.00 0.00 C ATOM 48 OG SER A 5 -1.190 27.514 -8.156 1.00 0.00 O ATOM 0 H SER A 5 -2.018 30.346 -5.627 1.00 0.00 H new ATOM 0 HA SER A 5 -2.472 27.576 -5.880 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.161 29.282 -7.740 1.00 0.00 H new ATOM 0 HB3 SER A 5 -0.444 29.274 -7.389 1.00 0.00 H new ATOM 0 HG SER A 5 -1.002 27.785 -9.079 1.00 0.00 H new ATOM 54 N LEU A 6 0.271 28.362 -4.441 1.00 0.00 N ATOM 55 CA LEU A 6 1.445 27.838 -3.745 1.00 0.00 C ATOM 56 C LEU A 6 1.014 26.820 -2.694 1.00 0.00 C ATOM 57 O LEU A 6 1.648 25.780 -2.521 1.00 0.00 O ATOM 58 CB LEU A 6 2.233 28.977 -3.089 1.00 0.00 C ATOM 59 CG LEU A 6 2.685 30.086 -4.041 1.00 0.00 C ATOM 60 CD1 LEU A 6 2.957 31.368 -3.274 1.00 0.00 C ATOM 61 CD2 LEU A 6 3.920 29.655 -4.814 1.00 0.00 C ATOM 0 H LEU A 6 0.059 29.337 -4.230 1.00 0.00 H new ATOM 0 HA LEU A 6 2.092 27.346 -4.471 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.617 29.420 -2.306 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.113 28.556 -2.603 1.00 0.00 H new ATOM 0 HG LEU A 6 1.882 30.275 -4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.277 32.146 -3.967 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.047 31.688 -2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.742 31.192 -2.538 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.227 30.457 -5.486 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.728 29.437 -4.116 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.692 28.762 -5.395 1.00 0.00 H new ATOM 73 N SER A 7 -0.085 27.128 -2.008 1.00 0.00 N ATOM 74 CA SER A 7 -0.629 26.245 -0.979 1.00 0.00 C ATOM 75 C SER A 7 -1.382 25.070 -1.597 1.00 0.00 C ATOM 76 O SER A 7 -1.382 23.970 -1.044 1.00 0.00 O ATOM 77 CB SER A 7 -1.554 27.021 -0.038 1.00 0.00 C ATOM 78 OG SER A 7 -0.818 27.648 1.000 1.00 0.00 O ATOM 0 H SER A 7 -0.618 27.986 -2.147 1.00 0.00 H new ATOM 0 HA SER A 7 0.210 25.850 -0.407 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.105 27.773 -0.603 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.291 26.343 0.393 1.00 0.00 H new ATOM 0 HG SER A 7 -1.432 28.138 1.586 1.00 0.00 H new ATOM 84 N ILE A 8 -2.021 25.305 -2.740 1.00 0.00 N ATOM 85 CA ILE A 8 -2.780 24.253 -3.428 1.00 0.00 C ATOM 86 C ILE A 8 -1.882 23.349 -4.273 1.00 0.00 C ATOM 87 O ILE A 8 -2.312 22.294 -4.725 1.00 0.00 O ATOM 88 CB ILE A 8 -3.904 24.839 -4.317 1.00 0.00 C ATOM 89 CG1 ILE A 8 -4.683 25.922 -3.564 1.00 0.00 C ATOM 90 CG2 ILE A 8 -4.850 23.738 -4.779 1.00 0.00 C ATOM 91 CD1 ILE A 8 -5.640 26.701 -4.441 1.00 0.00 C ATOM 0 H ILE A 8 -2.031 26.209 -3.212 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.233 23.650 -2.640 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.440 25.292 -5.193 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.243 25.457 -2.753 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.976 26.615 -3.107 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.633 24.169 -5.403 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.294 22.998 -5.355 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.301 23.258 -3.911 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.156 27.450 -3.840 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.084 27.195 -5.237 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.370 26.020 -4.878 1.00 0.00 H new ATOM 103 N ASP A 9 -0.636 23.748 -4.463 1.00 0.00 N ATOM 104 CA ASP A 9 0.308 22.944 -5.232 1.00 0.00 C ATOM 105 C ASP A 9 0.865 21.814 -4.372 1.00 0.00 C ATOM 106 O ASP A 9 0.707 20.635 -4.691 1.00 0.00 O ATOM 107 CB ASP A 9 1.449 23.817 -5.772 1.00 0.00 C ATOM 108 CG ASP A 9 2.259 23.121 -6.850 1.00 0.00 C ATOM 109 OD1 ASP A 9 2.927 22.113 -6.537 1.00 0.00 O ATOM 110 OD2 ASP A 9 2.229 23.591 -8.006 1.00 0.00 O ATOM 0 H ASP A 9 -0.252 24.620 -4.098 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.222 22.509 -6.080 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.035 24.741 -6.175 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.109 24.095 -4.950 1.00 0.00 H new ATOM 115 N LEU A 10 1.510 22.190 -3.277 1.00 0.00 N ATOM 116 CA LEU A 10 2.104 21.223 -2.352 1.00 0.00 C ATOM 117 C LEU A 10 1.041 20.380 -1.637 1.00 0.00 C ATOM 118 O LEU A 10 1.120 19.153 -1.639 1.00 0.00 O ATOM 119 CB LEU A 10 2.989 21.945 -1.324 1.00 0.00 C ATOM 120 CG LEU A 10 2.296 23.042 -0.507 1.00 0.00 C ATOM 121 CD1 LEU A 10 1.962 22.539 0.888 1.00 0.00 C ATOM 122 CD2 LEU A 10 3.176 24.279 -0.427 1.00 0.00 C ATOM 0 H LEU A 10 1.638 23.164 -3.002 1.00 0.00 H new ATOM 0 HA LEU A 10 2.717 20.542 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.393 21.204 -0.634 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.836 22.388 -1.848 1.00 0.00 H new ATOM 0 HG LEU A 10 1.366 23.309 -1.009 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.471 23.331 1.453 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.296 21.679 0.815 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.879 22.245 1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.670 25.048 0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.121 24.023 0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.369 24.654 -1.432 1.00 0.00 H new ATOM 134 N THR A 11 0.060 21.036 -1.016 1.00 0.00 N ATOM 135 CA THR A 11 -1.002 20.336 -0.282 1.00 0.00 C ATOM 136 C THR A 11 -1.689 19.284 -1.144 1.00 0.00 C ATOM 137 O THR A 11 -1.690 18.099 -0.799 1.00 0.00 O ATOM 138 CB THR A 11 -2.035 21.329 0.256 1.00 0.00 C ATOM 139 OG1 THR A 11 -1.398 22.464 0.811 1.00 0.00 O ATOM 140 CG2 THR A 11 -2.927 20.747 1.328 1.00 0.00 C ATOM 0 H THR A 11 -0.024 22.053 -1.005 1.00 0.00 H new ATOM 0 HA THR A 11 -0.529 19.825 0.557 1.00 0.00 H new ATOM 0 HB THR A 11 -2.649 21.595 -0.605 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.512 23.230 0.210 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.635 21.505 1.664 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.473 19.895 0.924 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.318 20.421 2.171 1.00 0.00 H new ATOM 148 N PHE A 12 -2.269 19.709 -2.266 1.00 0.00 N ATOM 149 CA PHE A 12 -2.950 18.788 -3.163 1.00 0.00 C ATOM 150 C PHE A 12 -2.009 17.679 -3.647 1.00 0.00 C ATOM 151 O PHE A 12 -2.450 16.562 -3.925 1.00 0.00 O ATOM 152 CB PHE A 12 -3.523 19.564 -4.342 1.00 0.00 C ATOM 153 CG PHE A 12 -5.021 19.622 -4.348 1.00 0.00 C ATOM 154 CD1 PHE A 12 -5.689 20.465 -3.476 1.00 0.00 C ATOM 155 CD2 PHE A 12 -5.761 18.838 -5.217 1.00 0.00 C ATOM 156 CE1 PHE A 12 -7.070 20.525 -3.470 1.00 0.00 C ATOM 157 CE2 PHE A 12 -7.143 18.893 -5.216 1.00 0.00 C ATOM 158 CZ PHE A 12 -7.797 19.737 -4.341 1.00 0.00 C ATOM 0 H PHE A 12 -2.279 20.682 -2.571 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.762 18.306 -2.619 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.128 20.580 -4.325 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -3.181 19.105 -5.270 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.125 21.083 -2.793 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.253 18.176 -5.903 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.580 21.187 -2.785 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -7.709 18.277 -5.899 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.876 19.781 -4.337 1.00 0.00 H new ATOM 168 N HIS A 13 -0.713 17.985 -3.731 1.00 0.00 N ATOM 169 CA HIS A 13 0.281 17.002 -4.170 1.00 0.00 C ATOM 170 C HIS A 13 0.728 16.107 -3.018 1.00 0.00 C ATOM 171 O HIS A 13 0.913 14.907 -3.206 1.00 0.00 O ATOM 172 CB HIS A 13 1.495 17.701 -4.785 1.00 0.00 C ATOM 173 CG HIS A 13 2.215 16.867 -5.800 1.00 0.00 C ATOM 174 ND1 HIS A 13 2.505 15.534 -5.604 1.00 0.00 N ATOM 175 CD2 HIS A 13 2.708 17.182 -7.020 1.00 0.00 C ATOM 176 CE1 HIS A 13 3.146 15.065 -6.659 1.00 0.00 C ATOM 177 NE2 HIS A 13 3.283 16.045 -7.534 1.00 0.00 N ATOM 0 H HIS A 13 -0.328 18.901 -3.502 1.00 0.00 H new ATOM 0 HA HIS A 13 -0.192 16.375 -4.926 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.170 18.630 -5.254 1.00 0.00 H new ATOM 0 HB3 HIS A 13 2.190 17.971 -3.990 1.00 0.00 H new ATOM 0 HD1 HIS A 13 2.262 14.994 -4.773 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.659 18.148 -7.501 1.00 0.00 H new ATOM 0 HE1 HIS A 13 3.498 14.052 -6.785 1.00 0.00 H new ATOM 186 N LEU A 14 0.908 16.682 -1.832 1.00 0.00 N ATOM 187 CA LEU A 14 1.326 15.895 -0.672 1.00 0.00 C ATOM 188 C LEU A 14 0.164 15.049 -0.151 1.00 0.00 C ATOM 189 O LEU A 14 0.349 13.874 0.180 1.00 0.00 O ATOM 190 CB LEU A 14 1.894 16.794 0.435 1.00 0.00 C ATOM 191 CG LEU A 14 0.897 17.747 1.088 1.00 0.00 C ATOM 192 CD1 LEU A 14 0.200 17.080 2.264 1.00 0.00 C ATOM 193 CD2 LEU A 14 1.595 19.018 1.540 1.00 0.00 C ATOM 0 H LEU A 14 0.774 17.676 -1.648 1.00 0.00 H new ATOM 0 HA LEU A 14 2.123 15.222 -0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.323 16.159 1.210 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.711 17.382 0.017 1.00 0.00 H new ATOM 0 HG LEU A 14 0.142 18.008 0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.506 17.779 2.713 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.336 16.197 1.916 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.941 16.785 3.007 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.869 19.686 2.003 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.372 18.769 2.263 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.045 19.512 0.679 1.00 0.00 H new ATOM 205 N LEU A 15 -1.037 15.639 -0.104 1.00 0.00 N ATOM 206 CA LEU A 15 -2.228 14.921 0.355 1.00 0.00 C ATOM 207 C LEU A 15 -2.624 13.825 -0.633 1.00 0.00 C ATOM 208 O LEU A 15 -3.188 12.808 -0.232 1.00 0.00 O ATOM 209 CB LEU A 15 -3.394 15.893 0.596 1.00 0.00 C ATOM 210 CG LEU A 15 -4.308 16.156 -0.607 1.00 0.00 C ATOM 211 CD1 LEU A 15 -5.461 15.165 -0.631 1.00 0.00 C ATOM 212 CD2 LEU A 15 -4.842 17.578 -0.566 1.00 0.00 C ATOM 0 H LEU A 15 -1.207 16.607 -0.377 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.986 14.442 1.304 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.003 15.504 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.984 16.846 0.931 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.721 16.027 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.098 15.368 -1.492 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.068 14.151 -0.702 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.045 15.264 0.284 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.489 17.749 -1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.412 17.726 0.351 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.009 18.280 -0.593 1.00 0.00 H new ATOM 224 N ARG A 16 -2.295 14.012 -1.914 1.00 0.00 N ATOM 225 CA ARG A 16 -2.589 13.019 -2.933 1.00 0.00 C ATOM 226 C ARG A 16 -2.109 11.641 -2.469 1.00 0.00 C ATOM 227 O ARG A 16 -2.752 10.622 -2.714 1.00 0.00 O ATOM 228 CB ARG A 16 -1.911 13.428 -4.237 1.00 0.00 C ATOM 229 CG ARG A 16 -0.557 12.794 -4.444 1.00 0.00 C ATOM 230 CD ARG A 16 0.000 13.154 -5.803 1.00 0.00 C ATOM 231 NE ARG A 16 -0.687 12.394 -6.838 1.00 0.00 N ATOM 232 CZ ARG A 16 -0.504 12.549 -8.143 1.00 0.00 C ATOM 233 NH1 ARG A 16 0.261 13.523 -8.601 1.00 0.00 N ATOM 234 NH2 ARG A 16 -1.104 11.736 -8.991 1.00 0.00 N ATOM 0 H ARG A 16 -1.824 14.846 -2.264 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.664 12.961 -3.101 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.559 13.160 -5.072 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.801 14.512 -4.254 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.129 13.127 -3.665 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.640 11.711 -4.355 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.121 14.222 -5.984 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.069 12.944 -5.835 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.360 11.689 -6.537 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.716 14.163 -7.950 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.397 13.635 -9.606 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.707 10.990 -8.643 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.965 11.853 -9.995 1.00 0.00 H new ATOM 248 N THR A 17 -0.974 11.641 -1.770 1.00 0.00 N ATOM 249 CA THR A 17 -0.382 10.422 -1.230 1.00 0.00 C ATOM 250 C THR A 17 -1.408 9.591 -0.453 1.00 0.00 C ATOM 251 O THR A 17 -1.530 8.384 -0.673 1.00 0.00 O ATOM 252 CB THR A 17 0.783 10.785 -0.307 1.00 0.00 C ATOM 253 OG1 THR A 17 1.497 11.901 -0.807 1.00 0.00 O ATOM 254 CG2 THR A 17 1.775 9.661 -0.109 1.00 0.00 C ATOM 0 H THR A 17 -0.441 12.486 -1.564 1.00 0.00 H new ATOM 0 HA THR A 17 -0.027 9.822 -2.068 1.00 0.00 H new ATOM 0 HB THR A 17 0.319 11.009 0.654 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.443 12.639 -0.164 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.572 9.992 0.557 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.268 8.802 0.331 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.200 9.377 -1.072 1.00 0.00 H new ATOM 262 N LEU A 18 -2.139 10.242 0.460 1.00 0.00 N ATOM 263 CA LEU A 18 -3.145 9.551 1.279 1.00 0.00 C ATOM 264 C LEU A 18 -4.239 8.889 0.431 1.00 0.00 C ATOM 265 O LEU A 18 -4.719 7.804 0.769 1.00 0.00 O ATOM 266 CB LEU A 18 -3.767 10.520 2.296 1.00 0.00 C ATOM 267 CG LEU A 18 -4.868 11.440 1.757 1.00 0.00 C ATOM 268 CD1 LEU A 18 -6.232 10.783 1.889 1.00 0.00 C ATOM 269 CD2 LEU A 18 -4.851 12.772 2.489 1.00 0.00 C ATOM 0 H LEU A 18 -2.054 11.240 0.650 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.628 8.753 1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.179 9.937 3.120 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.972 11.140 2.711 1.00 0.00 H new ATOM 0 HG LEU A 18 -4.675 11.620 0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.998 11.454 1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -6.244 9.852 1.323 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.434 10.571 2.939 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.639 13.414 2.095 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.018 12.605 3.553 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.884 13.254 2.345 1.00 0.00 H new ATOM 281 N LEU A 19 -4.638 9.540 -0.661 1.00 0.00 N ATOM 282 CA LEU A 19 -5.686 8.993 -1.530 1.00 0.00 C ATOM 283 C LEU A 19 -5.132 8.028 -2.586 1.00 0.00 C ATOM 284 O LEU A 19 -5.860 7.156 -3.075 1.00 0.00 O ATOM 285 CB LEU A 19 -6.489 10.122 -2.199 1.00 0.00 C ATOM 286 CG LEU A 19 -5.688 11.084 -3.081 1.00 0.00 C ATOM 287 CD1 LEU A 19 -5.402 10.468 -4.443 1.00 0.00 C ATOM 288 CD2 LEU A 19 -6.436 12.396 -3.243 1.00 0.00 C ATOM 0 H LEU A 19 -4.258 10.437 -0.965 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.354 8.417 -0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.274 9.672 -2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.983 10.701 -1.419 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.734 11.279 -2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.832 11.173 -5.049 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.826 9.552 -4.314 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.343 10.238 -4.943 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.855 13.071 -3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.403 12.208 -3.709 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.587 12.852 -2.265 1.00 0.00 H new ATOM 300 N GLU A 20 -3.858 8.186 -2.943 1.00 0.00 N ATOM 301 CA GLU A 20 -3.234 7.323 -3.946 1.00 0.00 C ATOM 302 C GLU A 20 -2.750 6.012 -3.341 1.00 0.00 C ATOM 303 O GLU A 20 -2.792 4.958 -3.982 1.00 0.00 O ATOM 304 CB GLU A 20 -2.090 8.058 -4.646 1.00 0.00 C ATOM 305 CG GLU A 20 -2.222 8.084 -6.169 1.00 0.00 C ATOM 306 CD GLU A 20 -2.214 9.487 -6.761 1.00 0.00 C ATOM 307 OE1 GLU A 20 -2.223 10.474 -5.993 1.00 0.00 O ATOM 308 OE2 GLU A 20 -2.192 9.608 -8.005 1.00 0.00 O ATOM 0 H GLU A 20 -3.240 8.899 -2.555 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.993 7.074 -4.688 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.047 9.082 -4.276 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.146 7.582 -4.379 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.404 7.511 -6.605 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.148 7.585 -6.453 1.00 0.00 H new ATOM 315 N LEU A 21 -2.321 6.085 -2.100 1.00 0.00 N ATOM 316 CA LEU A 21 -1.850 4.902 -1.375 1.00 0.00 C ATOM 317 C LEU A 21 -3.019 3.952 -1.118 1.00 0.00 C ATOM 318 O LEU A 21 -2.896 2.737 -1.299 1.00 0.00 O ATOM 319 CB LEU A 21 -1.156 5.293 -0.059 1.00 0.00 C ATOM 320 CG LEU A 21 -2.061 5.854 1.044 1.00 0.00 C ATOM 321 CD1 LEU A 21 -2.707 4.730 1.838 1.00 0.00 C ATOM 322 CD2 LEU A 21 -1.263 6.758 1.969 1.00 0.00 C ATOM 0 H LEU A 21 -2.285 6.950 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.110 4.390 -1.991 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.644 4.414 0.332 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.390 6.035 -0.283 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.851 6.438 0.573 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.344 5.153 2.615 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -3.309 4.113 1.171 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.932 4.118 2.298 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.917 7.150 2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.455 6.188 2.427 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.844 7.586 1.397 1.00 0.00 H new ATOM 334 N ALA A 22 -4.165 4.521 -0.729 1.00 0.00 N ATOM 335 CA ALA A 22 -5.369 3.735 -0.482 1.00 0.00 C ATOM 336 C ALA A 22 -5.682 2.859 -1.691 1.00 0.00 C ATOM 337 O ALA A 22 -6.085 1.702 -1.549 1.00 0.00 O ATOM 338 CB ALA A 22 -6.543 4.650 -0.155 1.00 0.00 C ATOM 0 H ALA A 22 -4.280 5.523 -0.580 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.196 3.086 0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.434 4.048 0.027 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.312 5.234 0.736 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.724 5.323 -0.993 1.00 0.00 H new ATOM 344 N ARG A 23 -5.463 3.413 -2.883 1.00 0.00 N ATOM 345 CA ARG A 23 -5.691 2.676 -4.121 1.00 0.00 C ATOM 346 C ARG A 23 -4.716 1.509 -4.205 1.00 0.00 C ATOM 347 O ARG A 23 -5.135 0.360 -4.286 1.00 0.00 O ATOM 348 CB ARG A 23 -5.539 3.590 -5.348 1.00 0.00 C ATOM 349 CG ARG A 23 -6.210 4.954 -5.206 1.00 0.00 C ATOM 350 CD ARG A 23 -7.512 4.875 -4.420 1.00 0.00 C ATOM 351 NE ARG A 23 -8.599 5.596 -5.085 1.00 0.00 N ATOM 352 CZ ARG A 23 -8.686 6.920 -5.161 1.00 0.00 C ATOM 353 NH1 ARG A 23 -7.766 7.691 -4.607 1.00 0.00 N ATOM 354 NH2 ARG A 23 -9.705 7.471 -5.787 1.00 0.00 N ATOM 0 H ARG A 23 -5.129 4.368 -3.015 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.712 2.296 -4.116 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.477 3.740 -5.545 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.956 3.082 -6.218 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.528 5.643 -4.708 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.409 5.364 -6.196 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.795 3.830 -4.292 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.359 5.289 -3.423 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.339 5.045 -5.519 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.978 7.271 -4.114 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.844 8.706 -4.672 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.422 6.882 -6.210 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.777 8.487 -5.848 1.00 0.00 H new ATOM 368 N THR A 24 -3.415 1.808 -4.143 1.00 0.00 N ATOM 369 CA THR A 24 -2.385 0.764 -4.174 1.00 0.00 C ATOM 370 C THR A 24 -2.678 -0.276 -3.100 1.00 0.00 C ATOM 371 O THR A 24 -2.605 -1.483 -3.347 1.00 0.00 O ATOM 372 CB THR A 24 -0.994 1.357 -3.947 1.00 0.00 C ATOM 373 OG1 THR A 24 -0.706 2.342 -4.917 1.00 0.00 O ATOM 374 CG2 THR A 24 0.118 0.332 -4.005 1.00 0.00 C ATOM 0 H THR A 24 -3.051 2.758 -4.071 1.00 0.00 H new ATOM 0 HA THR A 24 -2.402 0.295 -5.158 1.00 0.00 H new ATOM 0 HB THR A 24 -1.027 1.779 -2.943 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.187 2.711 -4.754 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.076 0.824 -3.835 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.043 -0.423 -3.236 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.123 -0.144 -4.986 1.00 0.00 H new ATOM 382 N GLN A 25 -3.042 0.207 -1.909 1.00 0.00 N ATOM 383 CA GLN A 25 -3.382 -0.664 -0.806 1.00 0.00 C ATOM 384 C GLN A 25 -4.565 -1.534 -1.204 1.00 0.00 C ATOM 385 O GLN A 25 -4.466 -2.758 -1.221 1.00 0.00 O ATOM 386 CB GLN A 25 -3.702 0.176 0.430 1.00 0.00 C ATOM 387 CG GLN A 25 -2.734 -0.042 1.583 1.00 0.00 C ATOM 388 CD GLN A 25 -1.451 0.754 1.424 1.00 0.00 C ATOM 389 OE1 GLN A 25 -1.246 1.760 2.096 1.00 0.00 O ATOM 390 NE2 GLN A 25 -0.579 0.310 0.529 1.00 0.00 N ATOM 0 H GLN A 25 -3.106 1.202 -1.694 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.540 -1.313 -0.565 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.694 1.231 0.154 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.712 -0.058 0.766 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.219 0.239 2.518 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.493 -1.103 1.655 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.785 -0.531 -0.011 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.298 0.809 0.380 1.00 0.00 H new ATOM 399 N SER A 26 -5.664 -0.882 -1.576 1.00 0.00 N ATOM 400 CA SER A 26 -6.865 -1.582 -2.033 1.00 0.00 C ATOM 401 C SER A 26 -6.524 -2.506 -3.200 1.00 0.00 C ATOM 402 O SER A 26 -7.028 -3.630 -3.284 1.00 0.00 O ATOM 403 CB SER A 26 -7.929 -0.579 -2.470 1.00 0.00 C ATOM 404 OG SER A 26 -9.220 -1.170 -2.461 1.00 0.00 O ATOM 0 H SER A 26 -5.749 0.134 -1.570 1.00 0.00 H new ATOM 0 HA SER A 26 -7.254 -2.176 -1.206 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.916 0.284 -1.804 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.700 -0.213 -3.471 1.00 0.00 H new ATOM 0 HG SER A 26 -9.136 -2.138 -2.332 1.00 0.00 H new ATOM 410 N GLN A 27 -5.660 -2.014 -4.093 1.00 0.00 N ATOM 411 CA GLN A 27 -5.213 -2.766 -5.263 1.00 0.00 C ATOM 412 C GLN A 27 -4.685 -4.131 -4.845 1.00 0.00 C ATOM 413 O GLN A 27 -5.129 -5.161 -5.351 1.00 0.00 O ATOM 414 CB GLN A 27 -4.123 -1.978 -6.002 1.00 0.00 C ATOM 415 CG GLN A 27 -4.307 -1.946 -7.510 1.00 0.00 C ATOM 416 CD GLN A 27 -5.305 -0.893 -7.952 1.00 0.00 C ATOM 417 OE1 GLN A 27 -5.342 0.211 -7.414 1.00 0.00 O ATOM 418 NE2 GLN A 27 -6.123 -1.229 -8.935 1.00 0.00 N ATOM 0 H GLN A 27 -5.252 -1.082 -4.022 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.060 -2.914 -5.933 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -4.108 -0.955 -5.625 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.152 -2.416 -5.773 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -3.346 -1.753 -7.986 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.641 -2.925 -7.853 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.061 -2.156 -9.356 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.816 -0.561 -9.272 1.00 0.00 H new ATOM 427 N ARG A 28 -3.755 -4.129 -3.898 1.00 0.00 N ATOM 428 CA ARG A 28 -3.190 -5.372 -3.387 1.00 0.00 C ATOM 429 C ARG A 28 -4.174 -6.035 -2.423 1.00 0.00 C ATOM 430 O ARG A 28 -4.345 -7.251 -2.441 1.00 0.00 O ATOM 431 CB ARG A 28 -1.848 -5.122 -2.697 1.00 0.00 C ATOM 432 CG ARG A 28 -1.965 -4.338 -1.405 1.00 0.00 C ATOM 433 CD ARG A 28 -0.614 -4.153 -0.740 1.00 0.00 C ATOM 434 NE ARG A 28 -0.157 -5.384 -0.089 1.00 0.00 N ATOM 435 CZ ARG A 28 0.934 -5.475 0.658 1.00 0.00 C ATOM 436 NH1 ARG A 28 1.716 -4.425 0.831 1.00 0.00 N ATOM 437 NH2 ARG A 28 1.252 -6.623 1.224 1.00 0.00 N ATOM 0 H ARG A 28 -3.377 -3.284 -3.470 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.013 -6.042 -4.228 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.372 -6.080 -2.489 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.192 -4.583 -3.381 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.407 -3.363 -1.609 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.639 -4.857 -0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.119 -3.842 -1.485 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.678 -3.353 -0.002 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.716 -6.227 -0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.482 -3.536 0.388 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.554 -4.503 1.407 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.658 -7.441 1.087 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.092 -6.693 1.799 1.00 0.00 H new ATOM 451 N GLU A 29 -4.827 -5.214 -1.597 1.00 0.00 N ATOM 452 CA GLU A 29 -5.806 -5.689 -0.627 1.00 0.00 C ATOM 453 C GLU A 29 -6.791 -6.664 -1.258 1.00 0.00 C ATOM 454 O GLU A 29 -6.840 -7.824 -0.883 1.00 0.00 O ATOM 455 CB GLU A 29 -6.557 -4.500 -0.026 1.00 0.00 C ATOM 456 CG GLU A 29 -6.727 -4.587 1.478 1.00 0.00 C ATOM 457 CD GLU A 29 -8.137 -4.268 1.920 1.00 0.00 C ATOM 458 OE1 GLU A 29 -8.480 -3.068 1.983 1.00 0.00 O ATOM 459 OE2 GLU A 29 -8.899 -5.216 2.198 1.00 0.00 O ATOM 0 H GLU A 29 -4.689 -4.203 -1.585 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.271 -6.220 0.161 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.022 -3.582 -0.270 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.540 -4.429 -0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.463 -5.590 1.813 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.034 -3.897 1.959 1.00 0.00 H new ATOM 466 N ARG A 30 -7.564 -6.187 -2.224 1.00 0.00 N ATOM 467 CA ARG A 30 -8.549 -7.028 -2.913 1.00 0.00 C ATOM 468 C ARG A 30 -7.932 -8.340 -3.406 1.00 0.00 C ATOM 469 O ARG A 30 -8.592 -9.385 -3.406 1.00 0.00 O ATOM 470 CB ARG A 30 -9.179 -6.264 -4.072 1.00 0.00 C ATOM 471 CG ARG A 30 -8.170 -5.810 -5.105 1.00 0.00 C ATOM 472 CD ARG A 30 -8.697 -4.647 -5.921 1.00 0.00 C ATOM 473 NE ARG A 30 -9.072 -3.519 -5.064 1.00 0.00 N ATOM 474 CZ ARG A 30 -10.077 -2.688 -5.308 1.00 0.00 C ATOM 475 NH1 ARG A 30 -10.807 -2.822 -6.397 1.00 0.00 N ATOM 476 NH2 ARG A 30 -10.352 -1.714 -4.464 1.00 0.00 N ATOM 0 H ARG A 30 -7.532 -5.222 -2.553 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.326 -7.284 -2.193 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.923 -6.897 -4.554 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -9.706 -5.394 -3.681 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.245 -5.518 -4.608 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.927 -6.641 -5.768 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.937 -4.327 -6.634 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.562 -4.969 -6.500 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.521 -3.362 -4.220 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.601 -3.569 -7.060 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.578 -2.179 -6.577 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.791 -1.597 -3.620 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.125 -1.077 -4.655 1.00 0.00 H new ATOM 490 N ALA A 31 -6.661 -8.285 -3.804 1.00 0.00 N ATOM 491 CA ALA A 31 -5.950 -9.469 -4.272 1.00 0.00 C ATOM 492 C ALA A 31 -5.472 -10.311 -3.088 1.00 0.00 C ATOM 493 O ALA A 31 -5.619 -11.532 -3.081 1.00 0.00 O ATOM 494 CB ALA A 31 -4.778 -9.066 -5.159 1.00 0.00 C ATOM 0 H ALA A 31 -6.104 -7.430 -3.811 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.635 -10.076 -4.864 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.256 -9.960 -5.501 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.148 -8.510 -6.020 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.090 -8.440 -4.591 1.00 0.00 H new ATOM 500 N GLU A 32 -4.913 -9.639 -2.085 1.00 0.00 N ATOM 501 CA GLU A 32 -4.422 -10.303 -0.879 1.00 0.00 C ATOM 502 C GLU A 32 -5.580 -10.788 -0.021 1.00 0.00 C ATOM 503 O GLU A 32 -5.631 -11.956 0.352 1.00 0.00 O ATOM 504 CB GLU A 32 -3.534 -9.356 -0.070 1.00 0.00 C ATOM 505 CG GLU A 32 -2.078 -9.801 0.000 1.00 0.00 C ATOM 506 CD GLU A 32 -1.116 -8.642 0.163 1.00 0.00 C ATOM 507 OE1 GLU A 32 -1.300 -7.611 -0.515 1.00 0.00 O ATOM 508 OE2 GLU A 32 -0.168 -8.760 0.969 1.00 0.00 O ATOM 0 H GLU A 32 -4.788 -8.627 -2.084 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.831 -11.166 -1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.581 -8.361 -0.511 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.930 -9.275 0.942 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.954 -10.490 0.835 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.827 -10.351 -0.907 1.00 0.00 H new ATOM 515 N GLN A 33 -6.524 -9.895 0.270 1.00 0.00 N ATOM 516 CA GLN A 33 -7.696 -10.252 1.066 1.00 0.00 C ATOM 517 C GLN A 33 -8.360 -11.491 0.477 1.00 0.00 C ATOM 518 O GLN A 33 -8.855 -12.350 1.209 1.00 0.00 O ATOM 519 CB GLN A 33 -8.690 -9.083 1.121 1.00 0.00 C ATOM 520 CG GLN A 33 -8.781 -8.412 2.488 1.00 0.00 C ATOM 521 CD GLN A 33 -7.436 -7.952 3.029 1.00 0.00 C ATOM 522 OE1 GLN A 33 -6.434 -7.929 2.317 1.00 0.00 O ATOM 523 NE2 GLN A 33 -7.409 -7.583 4.299 1.00 0.00 N ATOM 0 H GLN A 33 -6.500 -8.921 -0.033 1.00 0.00 H new ATOM 0 HA GLN A 33 -7.376 -10.471 2.085 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -8.401 -8.338 0.380 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.678 -9.446 0.839 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.449 -7.553 2.419 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -9.230 -9.108 3.196 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -8.262 -7.616 4.858 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -6.536 -7.265 4.719 1.00 0.00 H new ATOM 532 N ASN A 34 -8.327 -11.594 -0.854 1.00 0.00 N ATOM 533 CA ASN A 34 -8.884 -12.742 -1.545 1.00 0.00 C ATOM 534 C ASN A 34 -8.196 -14.020 -1.067 1.00 0.00 C ATOM 535 O ASN A 34 -8.861 -14.987 -0.698 1.00 0.00 O ATOM 536 CB ASN A 34 -8.717 -12.570 -3.057 1.00 0.00 C ATOM 537 CG ASN A 34 -10.042 -12.556 -3.789 1.00 0.00 C ATOM 538 OD1 ASN A 34 -10.655 -13.596 -4.006 1.00 0.00 O ATOM 539 ND2 ASN A 34 -10.493 -11.371 -4.170 1.00 0.00 N ATOM 0 H ASN A 34 -7.918 -10.891 -1.469 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.948 -12.818 -1.321 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.185 -11.640 -3.257 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -8.100 -13.380 -3.446 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.382 -11.299 -4.664 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.951 -10.530 -3.969 1.00 0.00 H new ATOM 546 N ARG A 35 -6.859 -14.009 -1.040 1.00 0.00 N ATOM 547 CA ARG A 35 -6.102 -15.167 -0.567 1.00 0.00 C ATOM 548 C ARG A 35 -6.122 -15.239 0.960 1.00 0.00 C ATOM 549 O ARG A 35 -6.166 -16.326 1.538 1.00 0.00 O ATOM 550 CB ARG A 35 -4.659 -15.149 -1.089 1.00 0.00 C ATOM 551 CG ARG A 35 -3.880 -13.903 -0.712 1.00 0.00 C ATOM 552 CD ARG A 35 -2.389 -14.075 -0.960 1.00 0.00 C ATOM 553 NE ARG A 35 -1.771 -14.969 0.027 1.00 0.00 N ATOM 554 CZ ARG A 35 -0.466 -15.190 0.133 1.00 0.00 C ATOM 555 NH1 ARG A 35 0.386 -14.589 -0.676 1.00 0.00 N ATOM 556 NH2 ARG A 35 -0.017 -16.018 1.055 1.00 0.00 N ATOM 0 H ARG A 35 -6.286 -13.219 -1.337 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.585 -16.060 -0.963 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.134 -16.023 -0.704 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.676 -15.239 -2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.249 -13.055 -1.288 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.050 -13.672 0.340 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.231 -14.475 -1.962 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.900 -13.101 -0.925 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.388 -15.455 0.678 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.044 -13.947 -1.391 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.386 -14.766 -0.586 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.671 -16.485 1.683 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.985 -16.191 1.141 1.00 0.00 H new ATOM 570 N ILE A 36 -6.115 -14.071 1.604 1.00 0.00 N ATOM 571 CA ILE A 36 -6.153 -13.992 3.066 1.00 0.00 C ATOM 572 C ILE A 36 -7.408 -14.676 3.601 1.00 0.00 C ATOM 573 O ILE A 36 -7.342 -15.486 4.525 1.00 0.00 O ATOM 574 CB ILE A 36 -6.107 -12.528 3.563 1.00 0.00 C ATOM 575 CG1 ILE A 36 -4.746 -11.897 3.251 1.00 0.00 C ATOM 576 CG2 ILE A 36 -6.397 -12.452 5.057 1.00 0.00 C ATOM 577 CD1 ILE A 36 -3.604 -12.473 4.063 1.00 0.00 C ATOM 0 H ILE A 36 -6.083 -13.165 1.136 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.268 -14.505 3.443 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.879 -11.968 3.036 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -4.529 -12.030 2.191 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.803 -10.824 3.433 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.359 -11.412 5.383 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -7.388 -12.859 5.256 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.651 -13.031 5.602 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.674 -11.976 3.786 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.797 -12.317 5.124 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -3.518 -13.541 3.863 1.00 0.00 H new ATOM 589 N ILE A 37 -8.544 -14.356 2.994 1.00 0.00 N ATOM 590 CA ILE A 37 -9.821 -14.950 3.384 1.00 0.00 C ATOM 591 C ILE A 37 -9.924 -16.393 2.877 1.00 0.00 C ATOM 592 O ILE A 37 -10.464 -17.262 3.565 1.00 0.00 O ATOM 593 CB ILE A 37 -11.018 -14.128 2.849 1.00 0.00 C ATOM 594 CG1 ILE A 37 -11.009 -12.717 3.443 1.00 0.00 C ATOM 595 CG2 ILE A 37 -12.335 -14.825 3.165 1.00 0.00 C ATOM 596 CD1 ILE A 37 -10.931 -12.692 4.955 1.00 0.00 C ATOM 0 H ILE A 37 -8.609 -13.687 2.227 1.00 0.00 H new ATOM 0 HA ILE A 37 -9.859 -14.946 4.473 1.00 0.00 H new ATOM 0 HB ILE A 37 -10.920 -14.051 1.766 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -10.161 -12.166 3.035 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -11.911 -12.193 3.126 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -13.163 -14.230 2.780 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.347 -15.809 2.697 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.438 -14.935 4.244 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.929 -11.659 5.302 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.792 -13.213 5.372 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.015 -13.186 5.280 1.00 0.00 H new ATOM 608 N PHE A 38 -9.392 -16.641 1.675 1.00 0.00 N ATOM 609 CA PHE A 38 -9.412 -17.977 1.072 1.00 0.00 C ATOM 610 C PHE A 38 -8.904 -19.047 2.042 1.00 0.00 C ATOM 611 O PHE A 38 -9.421 -20.163 2.067 1.00 0.00 O ATOM 612 CB PHE A 38 -8.568 -17.994 -0.208 1.00 0.00 C ATOM 613 CG PHE A 38 -9.330 -18.422 -1.430 1.00 0.00 C ATOM 614 CD1 PHE A 38 -10.085 -17.508 -2.146 1.00 0.00 C ATOM 615 CD2 PHE A 38 -9.290 -19.737 -1.863 1.00 0.00 C ATOM 616 CE1 PHE A 38 -10.786 -17.898 -3.273 1.00 0.00 C ATOM 617 CE2 PHE A 38 -9.989 -20.133 -2.987 1.00 0.00 C ATOM 618 CZ PHE A 38 -10.738 -19.212 -3.693 1.00 0.00 C ATOM 0 H PHE A 38 -8.941 -15.930 1.099 1.00 0.00 H new ATOM 0 HA PHE A 38 -10.449 -18.210 0.829 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.160 -16.998 -0.376 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -7.721 -18.666 -0.065 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -10.127 -16.479 -1.821 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.705 -20.461 -1.315 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -11.370 -17.175 -3.824 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.950 -21.162 -3.313 1.00 0.00 H new ATOM 0 HZ PHE A 38 -11.285 -19.519 -4.572 1.00 0.00 H new ATOM 628 N ASP A 39 -7.891 -18.698 2.837 1.00 0.00 N ATOM 629 CA ASP A 39 -7.312 -19.627 3.807 1.00 0.00 C ATOM 630 C ASP A 39 -8.174 -19.767 5.080 1.00 0.00 C ATOM 631 O ASP A 39 -7.762 -20.421 6.040 1.00 0.00 O ATOM 632 CB ASP A 39 -5.888 -19.185 4.168 1.00 0.00 C ATOM 633 CG ASP A 39 -4.826 -20.059 3.530 1.00 0.00 C ATOM 634 OD1 ASP A 39 -4.659 -19.985 2.295 1.00 0.00 O ATOM 635 OD2 ASP A 39 -4.158 -20.815 4.265 1.00 0.00 O ATOM 0 H ASP A 39 -7.454 -17.776 2.827 1.00 0.00 H new ATOM 0 HA ASP A 39 -7.281 -20.611 3.338 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -5.741 -18.152 3.852 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -5.769 -19.207 5.251 1.00 0.00 H new ATOM 640 N SER A 40 -9.371 -19.164 5.075 1.00 0.00 N ATOM 641 CA SER A 40 -10.300 -19.225 6.213 1.00 0.00 C ATOM 642 C SER A 40 -9.888 -18.295 7.363 1.00 0.00 C ATOM 643 O SER A 40 -10.322 -18.497 8.503 1.00 0.00 O ATOM 644 CB SER A 40 -10.434 -20.664 6.726 1.00 0.00 C ATOM 645 OG SER A 40 -11.392 -20.748 7.771 1.00 0.00 O ATOM 0 H SER A 40 -9.722 -18.622 4.285 1.00 0.00 H new ATOM 0 HA SER A 40 -11.266 -18.879 5.845 1.00 0.00 H new ATOM 0 HB2 SER A 40 -10.727 -21.320 5.906 1.00 0.00 H new ATOM 0 HB3 SER A 40 -9.467 -21.016 7.086 1.00 0.00 H new ATOM 0 HG SER A 40 -11.381 -19.918 8.292 1.00 0.00 H new ATOM 651 N VAL A 41 -9.075 -17.274 7.056 1.00 0.00 N ATOM 652 CA VAL A 41 -8.614 -16.298 8.056 1.00 0.00 C ATOM 653 C VAL A 41 -7.510 -16.869 8.952 1.00 0.00 C ATOM 654 O VAL A 41 -6.505 -16.159 9.167 1.00 0.00 O ATOM 655 CB VAL A 41 -9.774 -15.780 8.942 1.00 0.00 C ATOM 656 CG1 VAL A 41 -9.301 -14.641 9.832 1.00 0.00 C ATOM 657 CG2 VAL A 41 -10.952 -15.329 8.090 1.00 0.00 C ATOM 658 OXT VAL A 41 -7.658 -18.012 9.438 1.00 0.00 O ATOM 0 H VAL A 41 -8.720 -17.101 6.115 1.00 0.00 H new ATOM 0 HA VAL A 41 -8.207 -15.462 7.487 1.00 0.00 H new ATOM 0 HB VAL A 41 -10.105 -16.603 9.575 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -10.130 -14.291 10.447 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -8.495 -14.993 10.476 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -8.938 -13.821 9.212 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.753 -14.970 8.737 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -10.634 -14.525 7.426 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -11.314 -16.168 7.496 1.00 0.00 H new TER 668 VAL A 41