USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 27 GLN : amide:sc= 0.269 X(o=0.96,f=0.57) USER MOD Set 1.2: A 31 SER OG : rot 72:sc= 0.688 USER MOD Single : A 1 LEU N :NH3+ -113:sc= -0.0907 (180deg=-1.45!) USER MOD Single : A 4 MET CE :methyl 174:sc= 0 (180deg=-0.0479) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= -0.0164 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0174 X(o=-0.017,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -131:sc= 0.701 (180deg=0.393) USER MOD Single : A 25 MET CE :methyl -171:sc= 0 (180deg=-0.0852) USER MOD Single : A 26 SER OG : rot 83:sc= 0.616 USER MOD Single : A 29 THR OG1 : rot 99:sc= 1.09 USER MOD Single : A 30 ASN : amide:sc= -0.192 X(o=-0.19,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc=-0.00372 X(o=-0.0037,f=0) USER MOD Single : A 40 ASN : amide:sc= 0.248 X(o=0.25,f=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0414) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -38.330 -1.626 4.780 1.00 0.00 N ATOM 2 CA LEU A 1 -37.733 -1.928 3.464 1.00 0.00 C ATOM 3 C LEU A 1 -36.579 -2.923 3.575 1.00 0.00 C ATOM 4 O LEU A 1 -36.103 -3.201 4.675 1.00 0.00 O ATOM 5 CB LEU A 1 -37.320 -0.650 2.709 1.00 0.00 C ATOM 6 CG LEU A 1 -35.961 -0.031 3.096 1.00 0.00 C ATOM 7 CD1 LEU A 1 -35.697 1.179 2.192 1.00 0.00 C ATOM 8 CD2 LEU A 1 -35.895 0.420 4.559 1.00 0.00 C ATOM 0 H1 LEU A 1 -39.299 -2.001 4.816 1.00 0.00 H new ATOM 0 H2 LEU A 1 -37.760 -2.067 5.529 1.00 0.00 H new ATOM 0 H3 LEU A 1 -38.352 -0.596 4.923 1.00 0.00 H new ATOM 0 HA LEU A 1 -38.510 -2.408 2.869 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -37.301 -0.875 1.643 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -38.094 0.102 2.863 1.00 0.00 H new ATOM 0 HG LEU A 1 -35.205 -0.806 2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -34.739 1.627 2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -35.674 0.857 1.151 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -36.490 1.914 2.327 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -34.913 0.846 4.765 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -36.662 1.172 4.743 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -36.063 -0.437 5.212 1.00 0.00 H new ATOM 21 N GLU A 2 -36.121 -3.440 2.429 1.00 0.00 N ATOM 22 CA GLU A 2 -35.001 -4.358 2.341 1.00 0.00 C ATOM 23 C GLU A 2 -33.708 -3.547 2.438 1.00 0.00 C ATOM 24 O GLU A 2 -33.022 -3.336 1.441 1.00 0.00 O ATOM 25 CB GLU A 2 -35.090 -5.150 1.027 1.00 0.00 C ATOM 26 CG GLU A 2 -36.262 -6.144 0.998 1.00 0.00 C ATOM 27 CD GLU A 2 -37.620 -5.463 0.850 1.00 0.00 C ATOM 28 OE1 GLU A 2 -38.381 -5.409 1.814 1.00 0.00 O ATOM 29 OE2 GLU A 2 -37.893 -4.938 -0.378 1.00 0.00 O ATOM 0 H GLU A 2 -36.534 -3.221 1.522 1.00 0.00 H new ATOM 0 HA GLU A 2 -35.018 -5.081 3.157 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -35.193 -4.452 0.196 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -34.157 -5.693 0.874 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -36.120 -6.841 0.172 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -36.255 -6.732 1.916 1.00 0.00 H new ATOM 37 N GLU A 3 -33.369 -3.112 3.659 1.00 0.00 N ATOM 38 CA GLU A 3 -32.240 -2.231 3.963 1.00 0.00 C ATOM 39 C GLU A 3 -30.828 -2.805 3.850 1.00 0.00 C ATOM 40 O GLU A 3 -29.846 -2.206 4.282 1.00 0.00 O ATOM 41 CB GLU A 3 -32.482 -1.575 5.318 1.00 0.00 C ATOM 42 CG GLU A 3 -32.330 -2.676 6.361 1.00 0.00 C ATOM 43 CD GLU A 3 -32.590 -2.165 7.773 1.00 0.00 C ATOM 44 OE1 GLU A 3 -33.653 -2.440 8.326 1.00 0.00 O ATOM 45 OE2 GLU A 3 -31.595 -1.416 8.328 1.00 0.00 O ATOM 0 H GLU A 3 -33.895 -3.376 4.492 1.00 0.00 H new ATOM 0 HA GLU A 3 -32.232 -1.501 3.153 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -31.767 -0.772 5.494 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -33.477 -1.132 5.363 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -33.023 -3.487 6.136 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -31.324 -3.092 6.305 1.00 0.00 H new ATOM 53 N MET A 4 -30.763 -3.962 3.226 1.00 0.00 N ATOM 54 CA MET A 4 -29.555 -4.688 2.873 1.00 0.00 C ATOM 55 C MET A 4 -28.786 -3.886 1.825 1.00 0.00 C ATOM 56 O MET A 4 -27.574 -3.715 1.931 1.00 0.00 O ATOM 57 CB MET A 4 -29.937 -6.083 2.362 1.00 0.00 C ATOM 58 CG MET A 4 -28.699 -6.928 2.039 1.00 0.00 C ATOM 59 SD MET A 4 -29.044 -8.647 1.571 1.00 0.00 S ATOM 60 CE MET A 4 -29.870 -8.395 -0.022 1.00 0.00 C ATOM 0 H MET A 4 -31.606 -4.455 2.931 1.00 0.00 H new ATOM 0 HA MET A 4 -28.909 -4.817 3.742 1.00 0.00 H new ATOM 0 HB2 MET A 4 -30.540 -6.593 3.113 1.00 0.00 H new ATOM 0 HB3 MET A 4 -30.555 -5.987 1.469 1.00 0.00 H new ATOM 0 HG2 MET A 4 -28.153 -6.449 1.227 1.00 0.00 H new ATOM 0 HG3 MET A 4 -28.041 -6.929 2.908 1.00 0.00 H new ATOM 0 HE1 MET A 4 -30.052 -9.360 -0.494 1.00 0.00 H new ATOM 0 HE2 MET A 4 -30.819 -7.884 0.137 1.00 0.00 H new ATOM 0 HE3 MET A 4 -29.236 -7.789 -0.669 1.00 0.00 H new ATOM 70 N MET A 5 -29.518 -3.370 0.834 1.00 0.00 N ATOM 71 CA MET A 5 -29.013 -2.492 -0.205 1.00 0.00 C ATOM 72 C MET A 5 -28.550 -1.152 0.375 1.00 0.00 C ATOM 73 O MET A 5 -27.587 -0.567 -0.113 1.00 0.00 O ATOM 74 CB MET A 5 -30.065 -2.363 -1.308 1.00 0.00 C ATOM 75 CG MET A 5 -31.193 -1.457 -0.845 1.00 0.00 C ATOM 76 SD MET A 5 -32.683 -1.464 -1.873 1.00 0.00 S ATOM 77 CE MET A 5 -33.749 -0.428 -0.840 1.00 0.00 C ATOM 0 H MET A 5 -30.515 -3.564 0.737 1.00 0.00 H new ATOM 0 HA MET A 5 -28.121 -2.923 -0.659 1.00 0.00 H new ATOM 0 HB2 MET A 5 -29.609 -1.958 -2.211 1.00 0.00 H new ATOM 0 HB3 MET A 5 -30.459 -3.347 -1.563 1.00 0.00 H new ATOM 0 HG2 MET A 5 -31.472 -1.745 0.168 1.00 0.00 H new ATOM 0 HG3 MET A 5 -30.815 -0.436 -0.793 1.00 0.00 H new ATOM 0 HE1 MET A 5 -34.723 -0.318 -1.317 1.00 0.00 H new ATOM 0 HE2 MET A 5 -33.874 -0.895 0.137 1.00 0.00 H new ATOM 0 HE3 MET A 5 -33.293 0.554 -0.716 1.00 0.00 H new ATOM 87 N THR A 6 -29.241 -0.679 1.419 1.00 0.00 N ATOM 88 CA THR A 6 -28.955 0.585 2.082 1.00 0.00 C ATOM 89 C THR A 6 -27.667 0.470 2.896 1.00 0.00 C ATOM 90 O THR A 6 -26.847 1.385 2.898 1.00 0.00 O ATOM 91 CB THR A 6 -30.153 0.997 2.951 1.00 0.00 C ATOM 92 OG1 THR A 6 -31.345 0.893 2.198 1.00 0.00 O ATOM 93 CG2 THR A 6 -30.007 2.436 3.455 1.00 0.00 C ATOM 0 H THR A 6 -30.029 -1.179 1.830 1.00 0.00 H new ATOM 0 HA THR A 6 -28.801 1.367 1.338 1.00 0.00 H new ATOM 0 HB THR A 6 -30.189 0.329 3.811 1.00 0.00 H new ATOM 0 HG1 THR A 6 -32.108 1.155 2.755 1.00 0.00 H new ATOM 0 HG21 THR A 6 -30.871 2.697 4.067 1.00 0.00 H new ATOM 0 HG22 THR A 6 -29.100 2.522 4.053 1.00 0.00 H new ATOM 0 HG23 THR A 6 -29.946 3.115 2.604 1.00 0.00 H new ATOM 101 N ALA A 7 -27.492 -0.669 3.573 1.00 0.00 N ATOM 102 CA ALA A 7 -26.280 -0.989 4.311 1.00 0.00 C ATOM 103 C ALA A 7 -25.106 -1.135 3.344 1.00 0.00 C ATOM 104 O ALA A 7 -24.101 -0.436 3.466 1.00 0.00 O ATOM 105 CB ALA A 7 -26.497 -2.260 5.138 1.00 0.00 C ATOM 0 H ALA A 7 -28.201 -1.400 3.621 1.00 0.00 H new ATOM 0 HA ALA A 7 -26.043 -0.179 5.001 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -25.586 -2.496 5.689 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -27.315 -2.102 5.840 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -26.744 -3.088 4.474 1.00 0.00 H new ATOM 111 N CYS A 8 -25.262 -2.028 2.363 1.00 0.00 N ATOM 112 CA CYS A 8 -24.282 -2.288 1.319 1.00 0.00 C ATOM 113 C CYS A 8 -24.470 -1.282 0.180 1.00 0.00 C ATOM 114 O CYS A 8 -24.752 -1.653 -0.958 1.00 0.00 O ATOM 115 CB CYS A 8 -24.407 -3.747 0.859 1.00 0.00 C ATOM 116 SG CYS A 8 -23.013 -4.180 -0.216 1.00 0.00 S ATOM 0 H CYS A 8 -26.100 -2.604 2.276 1.00 0.00 H new ATOM 0 HA CYS A 8 -23.268 -2.155 1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -24.429 -4.409 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -25.347 -3.889 0.325 1.00 0.00 H new ATOM 0 HG CYS A 8 -23.128 -5.417 -0.598 1.00 0.00 H new ATOM 122 N GLN A 9 -24.315 0.004 0.515 1.00 0.00 N ATOM 123 CA GLN A 9 -24.421 1.128 -0.403 1.00 0.00 C ATOM 124 C GLN A 9 -23.030 1.708 -0.631 1.00 0.00 C ATOM 125 O GLN A 9 -22.529 1.718 -1.753 1.00 0.00 O ATOM 126 CB GLN A 9 -25.400 2.157 0.177 1.00 0.00 C ATOM 127 CG GLN A 9 -25.620 3.347 -0.762 1.00 0.00 C ATOM 128 CD GLN A 9 -26.671 4.302 -0.201 1.00 0.00 C ATOM 129 OE1 GLN A 9 -26.353 5.424 0.185 1.00 0.00 O ATOM 130 NE2 GLN A 9 -27.929 3.860 -0.154 1.00 0.00 N ATOM 0 H GLN A 9 -24.105 0.294 1.470 1.00 0.00 H new ATOM 0 HA GLN A 9 -24.812 0.814 -1.371 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -26.356 1.673 0.376 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -25.020 2.517 1.133 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -24.680 3.880 -0.906 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -25.936 2.988 -1.741 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -28.152 2.921 -0.484 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -28.667 4.461 0.212 1.00 0.00 H new ATOM 139 N GLY A 10 -22.408 2.174 0.456 1.00 0.00 N ATOM 140 CA GLY A 10 -21.044 2.670 0.457 1.00 0.00 C ATOM 141 C GLY A 10 -20.072 1.516 0.227 1.00 0.00 C ATOM 142 O GLY A 10 -19.311 1.536 -0.739 1.00 0.00 O ATOM 0 H GLY A 10 -22.853 2.214 1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -20.921 3.422 -0.322 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.826 3.157 1.407 1.00 0.00 H new ATOM 146 N VAL A 11 -20.112 0.519 1.127 1.00 0.00 N ATOM 147 CA VAL A 11 -19.303 -0.685 1.154 1.00 0.00 C ATOM 148 C VAL A 11 -17.841 -0.359 0.870 1.00 0.00 C ATOM 149 O VAL A 11 -17.144 -1.004 0.087 1.00 0.00 O ATOM 150 CB VAL A 11 -19.995 -1.792 0.374 1.00 0.00 C ATOM 151 CG1 VAL A 11 -20.052 -1.519 -1.117 1.00 0.00 C ATOM 152 CG2 VAL A 11 -19.388 -3.169 0.666 1.00 0.00 C ATOM 0 H VAL A 11 -20.765 0.548 1.910 1.00 0.00 H new ATOM 0 HA VAL A 11 -19.229 -1.123 2.149 1.00 0.00 H new ATOM 0 HB VAL A 11 -21.026 -1.804 0.728 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -20.557 -2.344 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -20.601 -0.594 -1.297 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -19.039 -1.422 -1.508 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -19.914 -3.928 0.087 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -18.333 -3.168 0.390 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -19.485 -3.391 1.729 1.00 0.00 H new ATOM 162 N GLY A 12 -17.414 0.700 1.562 1.00 0.00 N ATOM 163 CA GLY A 12 -16.107 1.302 1.408 1.00 0.00 C ATOM 164 C GLY A 12 -16.175 2.222 0.197 1.00 0.00 C ATOM 165 O GLY A 12 -15.967 1.780 -0.931 1.00 0.00 O ATOM 0 H GLY A 12 -17.991 1.168 2.261 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.834 1.862 2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.345 0.536 1.267 1.00 0.00 H new ATOM 169 N GLY A 13 -16.505 3.496 0.434 1.00 0.00 N ATOM 170 CA GLY A 13 -16.647 4.491 -0.618 1.00 0.00 C ATOM 171 C GLY A 13 -15.337 4.710 -1.387 1.00 0.00 C ATOM 172 O GLY A 13 -14.267 4.378 -0.880 1.00 0.00 O ATOM 0 H GLY A 13 -16.681 3.862 1.370 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -17.426 4.175 -1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -16.973 5.435 -0.182 1.00 0.00 H new ATOM 176 N PRO A 14 -15.410 5.272 -2.605 1.00 0.00 N ATOM 177 CA PRO A 14 -14.272 5.477 -3.500 1.00 0.00 C ATOM 178 C PRO A 14 -13.196 6.344 -2.868 1.00 0.00 C ATOM 179 O PRO A 14 -12.027 5.977 -2.837 1.00 0.00 O ATOM 180 CB PRO A 14 -14.849 6.196 -4.721 1.00 0.00 C ATOM 181 CG PRO A 14 -16.202 6.760 -4.287 1.00 0.00 C ATOM 182 CD PRO A 14 -16.636 5.792 -3.191 1.00 0.00 C ATOM 0 HA PRO A 14 -13.799 4.525 -3.743 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -14.184 6.993 -5.053 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -14.965 5.508 -5.558 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -16.114 7.780 -3.914 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -16.914 6.783 -5.112 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -17.242 6.299 -2.441 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -17.245 4.986 -3.601 1.00 0.00 H new ATOM 190 N GLY A 15 -13.623 7.504 -2.380 1.00 0.00 N ATOM 191 CA GLY A 15 -12.794 8.486 -1.693 1.00 0.00 C ATOM 192 C GLY A 15 -11.913 7.856 -0.609 1.00 0.00 C ATOM 193 O GLY A 15 -10.729 8.173 -0.517 1.00 0.00 O ATOM 0 H GLY A 15 -14.597 7.797 -2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.161 8.995 -2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -13.434 9.244 -1.241 1.00 0.00 H new ATOM 197 N HIS A 16 -12.477 6.950 0.199 1.00 0.00 N ATOM 198 CA HIS A 16 -11.711 6.216 1.200 1.00 0.00 C ATOM 199 C HIS A 16 -10.949 5.068 0.580 1.00 0.00 C ATOM 200 O HIS A 16 -9.877 4.754 1.069 1.00 0.00 O ATOM 201 CB HIS A 16 -12.628 5.649 2.286 1.00 0.00 C ATOM 202 CG HIS A 16 -11.887 4.986 3.421 1.00 0.00 C ATOM 203 ND1 HIS A 16 -11.491 5.666 4.561 1.00 0.00 N ATOM 204 CD2 HIS A 16 -11.492 3.678 3.552 1.00 0.00 C ATOM 205 CE1 HIS A 16 -10.880 4.761 5.344 1.00 0.00 C ATOM 206 NE2 HIS A 16 -10.849 3.549 4.767 1.00 0.00 N ATOM 0 H HIS A 16 -13.468 6.710 0.174 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.009 6.926 1.638 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.243 6.455 2.687 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.306 4.925 1.835 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.655 2.890 2.832 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -10.465 4.981 6.317 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.433 2.701 5.151 1.00 0.00 H new ATOM 215 N LYS A 17 -11.479 4.431 -0.461 1.00 0.00 N ATOM 216 CA LYS A 17 -10.751 3.397 -1.169 1.00 0.00 C ATOM 217 C LYS A 17 -9.471 3.975 -1.780 1.00 0.00 C ATOM 218 O LYS A 17 -8.484 3.262 -1.932 1.00 0.00 O ATOM 219 CB LYS A 17 -11.668 2.703 -2.171 1.00 0.00 C ATOM 220 CG LYS A 17 -12.370 1.527 -1.486 1.00 0.00 C ATOM 221 CD LYS A 17 -13.369 0.839 -2.419 1.00 0.00 C ATOM 222 CE LYS A 17 -13.961 -0.380 -1.699 1.00 0.00 C ATOM 223 NZ LYS A 17 -15.296 -0.729 -2.218 1.00 0.00 N ATOM 0 H LYS A 17 -12.412 4.618 -0.829 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.424 2.621 -0.477 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -12.406 3.408 -2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -11.091 2.349 -3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.626 0.803 -1.153 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.889 1.882 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -14.161 1.532 -2.701 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -12.874 0.530 -3.340 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.291 -1.232 -1.817 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -14.029 -0.173 -0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -15.956 -0.854 -1.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -15.639 0.034 -2.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -15.237 -1.614 -2.761 1.00 0.00 H new ATOM 237 N ALA A 18 -9.470 5.278 -2.078 1.00 0.00 N ATOM 238 CA ALA A 18 -8.295 5.984 -2.546 1.00 0.00 C ATOM 239 C ALA A 18 -7.327 6.154 -1.372 1.00 0.00 C ATOM 240 O ALA A 18 -6.124 5.973 -1.551 1.00 0.00 O ATOM 241 CB ALA A 18 -8.693 7.331 -3.155 1.00 0.00 C ATOM 0 H ALA A 18 -10.297 5.869 -1.997 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.798 5.413 -3.330 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.800 7.851 -3.503 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -9.367 7.165 -3.995 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.195 7.937 -2.401 1.00 0.00 H new ATOM 247 N ARG A 19 -7.838 6.465 -0.166 1.00 0.00 N ATOM 248 CA ARG A 19 -6.981 6.633 1.003 1.00 0.00 C ATOM 249 C ARG A 19 -6.356 5.301 1.430 1.00 0.00 C ATOM 250 O ARG A 19 -5.173 5.224 1.752 1.00 0.00 O ATOM 251 CB ARG A 19 -7.805 7.216 2.158 1.00 0.00 C ATOM 252 CG ARG A 19 -6.884 7.981 3.113 1.00 0.00 C ATOM 253 CD ARG A 19 -7.629 8.479 4.354 1.00 0.00 C ATOM 254 NE ARG A 19 -7.879 7.385 5.303 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.335 7.552 6.555 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.731 8.759 6.984 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.390 6.503 7.386 1.00 0.00 N ATOM 0 H ARG A 19 -8.832 6.602 0.015 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.172 7.315 0.743 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.575 7.882 1.768 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.316 6.416 2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.062 7.334 3.419 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.444 8.830 2.590 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.046 9.260 4.842 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.576 8.928 4.056 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.693 6.433 4.989 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.688 9.563 6.357 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.076 8.874 7.937 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.086 5.583 7.067 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.735 6.624 8.338 1.00 0.00 H new ATOM 271 N VAL A 20 -7.191 4.261 1.447 1.00 0.00 N ATOM 272 CA VAL A 20 -6.882 2.920 1.911 1.00 0.00 C ATOM 273 C VAL A 20 -5.894 2.267 0.950 1.00 0.00 C ATOM 274 O VAL A 20 -4.972 1.579 1.384 1.00 0.00 O ATOM 275 CB VAL A 20 -8.190 2.128 2.156 1.00 0.00 C ATOM 276 CG1 VAL A 20 -8.664 1.243 1.003 1.00 0.00 C ATOM 277 CG2 VAL A 20 -8.063 1.272 3.421 1.00 0.00 C ATOM 0 H VAL A 20 -8.153 4.343 1.118 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.381 2.940 2.879 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.952 2.900 2.263 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.587 0.738 1.288 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.844 1.859 0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.899 0.500 0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -8.989 0.720 3.582 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.238 0.569 3.304 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.871 1.917 4.279 1.00 0.00 H new ATOM 287 N LEU A 21 -6.061 2.528 -0.353 1.00 0.00 N ATOM 288 CA LEU A 21 -5.121 2.068 -1.352 1.00 0.00 C ATOM 289 C LEU A 21 -3.815 2.810 -1.138 1.00 0.00 C ATOM 290 O LEU A 21 -2.792 2.155 -1.054 1.00 0.00 O ATOM 291 CB LEU A 21 -5.645 2.337 -2.763 1.00 0.00 C ATOM 292 CG LEU A 21 -4.610 1.999 -3.853 1.00 0.00 C ATOM 293 CD1 LEU A 21 -4.415 0.484 -3.991 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.142 2.572 -5.163 1.00 0.00 C ATOM 0 H LEU A 21 -6.846 3.059 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.977 0.992 -1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.548 1.749 -2.930 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.927 3.386 -2.848 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.641 2.425 -3.592 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.678 0.281 -4.768 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.065 0.074 -3.044 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.363 0.018 -4.259 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.438 2.356 -5.967 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.106 2.119 -5.393 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.262 3.651 -5.066 1.00 0.00 H new ATOM 306 N ALA A 22 -3.829 4.147 -1.050 1.00 0.00 N ATOM 307 CA ALA A 22 -2.617 4.936 -0.857 1.00 0.00 C ATOM 308 C ALA A 22 -1.800 4.439 0.341 1.00 0.00 C ATOM 309 O ALA A 22 -0.575 4.372 0.265 1.00 0.00 O ATOM 310 CB ALA A 22 -2.971 6.418 -0.706 1.00 0.00 C ATOM 0 H ALA A 22 -4.681 4.705 -1.111 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.992 4.814 -1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.059 6.997 -0.562 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.483 6.763 -1.604 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.624 6.550 0.157 1.00 0.00 H new ATOM 316 N GLU A 23 -2.481 4.051 1.427 1.00 0.00 N ATOM 317 CA GLU A 23 -1.863 3.505 2.625 1.00 0.00 C ATOM 318 C GLU A 23 -1.147 2.199 2.295 1.00 0.00 C ATOM 319 O GLU A 23 0.008 1.996 2.666 1.00 0.00 O ATOM 320 CB GLU A 23 -2.951 3.262 3.676 1.00 0.00 C ATOM 321 CG GLU A 23 -2.354 3.101 5.078 1.00 0.00 C ATOM 322 CD GLU A 23 -3.438 2.806 6.109 1.00 0.00 C ATOM 323 OE1 GLU A 23 -3.504 1.689 6.616 1.00 0.00 O ATOM 324 OE2 GLU A 23 -4.283 3.837 6.401 1.00 0.00 O ATOM 0 H GLU A 23 -3.497 4.112 1.491 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.129 4.210 3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.654 4.095 3.673 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.516 2.367 3.415 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.623 2.293 5.074 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.822 4.011 5.356 1.00 0.00 H new ATOM 332 N ALA A 24 -1.863 1.313 1.598 1.00 0.00 N ATOM 333 CA ALA A 24 -1.371 -0.014 1.265 1.00 0.00 C ATOM 334 C ALA A 24 -0.276 0.054 0.217 1.00 0.00 C ATOM 335 O ALA A 24 0.652 -0.739 0.261 1.00 0.00 O ATOM 336 CB ALA A 24 -2.499 -0.907 0.746 1.00 0.00 C ATOM 0 H ALA A 24 -2.803 1.503 1.250 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.966 -0.442 2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.101 -1.893 0.505 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.268 -1.003 1.512 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.933 -0.462 -0.150 1.00 0.00 H new ATOM 342 N MET A 25 -0.384 0.974 -0.738 1.00 0.00 N ATOM 343 CA MET A 25 0.589 1.149 -1.786 1.00 0.00 C ATOM 344 C MET A 25 1.876 1.520 -1.091 1.00 0.00 C ATOM 345 O MET A 25 2.843 0.784 -1.212 1.00 0.00 O ATOM 346 CB MET A 25 0.137 2.241 -2.753 1.00 0.00 C ATOM 347 CG MET A 25 -0.967 1.729 -3.679 1.00 0.00 C ATOM 348 SD MET A 25 -0.447 0.601 -5.003 1.00 0.00 S ATOM 349 CE MET A 25 0.457 1.742 -6.082 1.00 0.00 C ATOM 0 H MET A 25 -1.167 1.625 -0.797 1.00 0.00 H new ATOM 0 HA MET A 25 0.716 0.246 -2.383 1.00 0.00 H new ATOM 0 HB2 MET A 25 -0.225 3.102 -2.191 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.986 2.581 -3.346 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.715 1.221 -3.071 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.457 2.589 -4.135 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.703 1.240 -7.018 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.163 2.614 -6.290 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.376 2.059 -5.588 1.00 0.00 H new ATOM 359 N SER A 26 1.841 2.589 -0.289 1.00 0.00 N ATOM 360 CA SER A 26 2.982 3.021 0.505 1.00 0.00 C ATOM 361 C SER A 26 3.624 1.862 1.269 1.00 0.00 C ATOM 362 O SER A 26 4.845 1.762 1.301 1.00 0.00 O ATOM 363 CB SER A 26 2.576 4.156 1.449 1.00 0.00 C ATOM 364 OG SER A 26 2.158 5.276 0.697 1.00 0.00 O ATOM 0 H SER A 26 1.015 3.177 -0.176 1.00 0.00 H new ATOM 0 HA SER A 26 3.740 3.398 -0.182 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.771 3.825 2.105 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.416 4.428 2.088 1.00 0.00 H new ATOM 0 HG SER A 26 1.219 5.164 0.438 1.00 0.00 H new ATOM 370 N GLN A 27 2.809 0.976 1.850 1.00 0.00 N ATOM 371 CA GLN A 27 3.267 -0.143 2.662 1.00 0.00 C ATOM 372 C GLN A 27 3.938 -1.220 1.808 1.00 0.00 C ATOM 373 O GLN A 27 4.977 -1.754 2.185 1.00 0.00 O ATOM 374 CB GLN A 27 2.063 -0.742 3.412 1.00 0.00 C ATOM 375 CG GLN A 27 2.449 -1.867 4.384 1.00 0.00 C ATOM 376 CD GLN A 27 3.495 -1.440 5.413 1.00 0.00 C ATOM 377 OE1 GLN A 27 3.151 -0.930 6.475 1.00 0.00 O ATOM 378 NE2 GLN A 27 4.776 -1.660 5.106 1.00 0.00 N ATOM 0 H GLN A 27 1.794 1.022 1.764 1.00 0.00 H new ATOM 0 HA GLN A 27 4.009 0.223 3.371 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.559 0.050 3.966 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.348 -1.128 2.686 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.555 -2.211 4.905 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.833 -2.714 3.815 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.020 -2.086 4.212 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.510 -1.402 5.765 1.00 0.00 H new ATOM 387 N VAL A 28 3.312 -1.564 0.681 1.00 0.00 N ATOM 388 CA VAL A 28 3.726 -2.638 -0.215 1.00 0.00 C ATOM 389 C VAL A 28 5.049 -2.234 -0.855 1.00 0.00 C ATOM 390 O VAL A 28 6.018 -2.988 -0.868 1.00 0.00 O ATOM 391 CB VAL A 28 2.624 -2.859 -1.266 1.00 0.00 C ATOM 392 CG1 VAL A 28 3.064 -3.816 -2.382 1.00 0.00 C ATOM 393 CG2 VAL A 28 1.335 -3.398 -0.626 1.00 0.00 C ATOM 0 H VAL A 28 2.473 -1.083 0.358 1.00 0.00 H new ATOM 0 HA VAL A 28 3.870 -3.577 0.320 1.00 0.00 H new ATOM 0 HB VAL A 28 2.431 -1.880 -1.705 1.00 0.00 H new ATOM 0 HG11 VAL A 28 2.251 -3.939 -3.098 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.936 -3.405 -2.890 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.318 -4.785 -1.952 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.579 -3.542 -1.397 1.00 0.00 H new ATOM 0 HG22 VAL A 28 1.542 -4.350 -0.138 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.969 -2.684 0.112 1.00 0.00 H new ATOM 403 N THR A 29 5.069 -1.003 -1.360 1.00 0.00 N ATOM 404 CA THR A 29 6.167 -0.299 -1.929 1.00 0.00 C ATOM 405 C THR A 29 7.322 -0.176 -0.930 1.00 0.00 C ATOM 406 O THR A 29 8.475 -0.281 -1.335 1.00 0.00 O ATOM 407 CB THR A 29 5.500 1.012 -2.347 1.00 0.00 C ATOM 408 OG1 THR A 29 4.485 0.750 -3.302 1.00 0.00 O ATOM 409 CG2 THR A 29 6.419 1.981 -2.998 1.00 0.00 C ATOM 0 H THR A 29 4.222 -0.435 -1.372 1.00 0.00 H new ATOM 0 HA THR A 29 6.660 -0.780 -2.774 1.00 0.00 H new ATOM 0 HB THR A 29 5.125 1.444 -1.419 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.613 0.732 -2.856 1.00 0.00 H new ATOM 0 HG21 THR A 29 5.868 2.883 -3.263 1.00 0.00 H new ATOM 0 HG22 THR A 29 7.225 2.237 -2.310 1.00 0.00 H new ATOM 0 HG23 THR A 29 6.840 1.535 -3.899 1.00 0.00 H new ATOM 417 N ASN A 30 7.028 -0.009 0.368 1.00 0.00 N ATOM 418 CA ASN A 30 8.043 0.006 1.424 1.00 0.00 C ATOM 419 C ASN A 30 8.626 -1.389 1.612 1.00 0.00 C ATOM 420 O ASN A 30 9.835 -1.561 1.730 1.00 0.00 O ATOM 421 CB ASN A 30 7.471 0.471 2.766 1.00 0.00 C ATOM 422 CG ASN A 30 8.564 0.991 3.698 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.692 2.198 3.892 1.00 0.00 O ATOM 424 ND2 ASN A 30 9.355 0.089 4.284 1.00 0.00 N ATOM 0 H ASN A 30 6.077 0.119 0.712 1.00 0.00 H new ATOM 0 HA ASN A 30 8.815 0.708 1.109 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.735 1.257 2.595 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.948 -0.357 3.245 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.095 0.394 4.916 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.219 -0.905 4.099 1.00 0.00 H new ATOM 431 N SER A 31 7.745 -2.389 1.652 1.00 0.00 N ATOM 432 CA SER A 31 8.124 -3.788 1.796 1.00 0.00 C ATOM 433 C SER A 31 9.016 -4.214 0.631 1.00 0.00 C ATOM 434 O SER A 31 9.846 -5.102 0.798 1.00 0.00 O ATOM 435 CB SER A 31 6.885 -4.678 1.929 1.00 0.00 C ATOM 436 OG SER A 31 6.127 -4.286 3.055 1.00 0.00 O ATOM 0 H SER A 31 6.738 -2.245 1.584 1.00 0.00 H new ATOM 0 HA SER A 31 8.699 -3.907 2.714 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.277 -4.605 1.028 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.185 -5.721 2.028 1.00 0.00 H new ATOM 0 HG SER A 31 5.689 -3.429 2.872 1.00 0.00 H new ATOM 442 N ALA A 32 8.857 -3.566 -0.530 1.00 0.00 N ATOM 443 CA ALA A 32 9.705 -3.769 -1.700 1.00 0.00 C ATOM 444 C ALA A 32 10.941 -2.861 -1.652 1.00 0.00 C ATOM 445 O ALA A 32 11.980 -3.219 -2.200 1.00 0.00 O ATOM 446 CB ALA A 32 8.903 -3.585 -2.979 1.00 0.00 C ATOM 0 H ALA A 32 8.122 -2.875 -0.680 1.00 0.00 H new ATOM 0 HA ALA A 32 10.070 -4.796 -1.690 1.00 0.00 H new ATOM 0 HB1 ALA A 32 9.552 -3.740 -3.841 1.00 0.00 H new ATOM 0 HB2 ALA A 32 8.087 -4.308 -3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.494 -2.575 -3.010 1.00 0.00 H new ATOM 452 N THR A 33 10.863 -1.697 -0.993 1.00 0.00 N ATOM 453 CA THR A 33 12.024 -0.834 -0.792 1.00 0.00 C ATOM 454 C THR A 33 13.014 -1.577 0.092 1.00 0.00 C ATOM 455 O THR A 33 14.219 -1.428 -0.073 1.00 0.00 O ATOM 456 CB THR A 33 11.625 0.536 -0.203 1.00 0.00 C ATOM 457 OG1 THR A 33 12.172 1.564 -1.001 1.00 0.00 O ATOM 458 CG2 THR A 33 12.048 0.786 1.255 1.00 0.00 C ATOM 0 H THR A 33 10.000 -1.334 -0.589 1.00 0.00 H new ATOM 0 HA THR A 33 12.492 -0.611 -1.751 1.00 0.00 H new ATOM 0 HB THR A 33 10.535 0.532 -0.204 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.919 2.435 -0.631 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.717 1.777 1.565 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.594 0.033 1.900 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.133 0.725 1.335 1.00 0.00 H new ATOM 466 N ILE A 34 12.509 -2.396 1.020 1.00 0.00 N ATOM 467 CA ILE A 34 13.350 -3.246 1.830 1.00 0.00 C ATOM 468 C ILE A 34 14.131 -4.152 0.891 1.00 0.00 C ATOM 469 O ILE A 34 15.303 -4.385 1.136 1.00 0.00 O ATOM 470 CB ILE A 34 12.495 -4.052 2.819 1.00 0.00 C ATOM 471 CG1 ILE A 34 12.302 -3.214 4.087 1.00 0.00 C ATOM 472 CG2 ILE A 34 13.103 -5.423 3.149 1.00 0.00 C ATOM 473 CD1 ILE A 34 11.517 -3.992 5.138 1.00 0.00 C ATOM 0 H ILE A 34 11.512 -2.479 1.221 1.00 0.00 H new ATOM 0 HA ILE A 34 14.046 -2.654 2.425 1.00 0.00 H new ATOM 0 HB ILE A 34 11.531 -4.261 2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 34 13.273 -2.928 4.490 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.775 -2.292 3.842 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.456 -5.948 3.852 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.197 -6.009 2.235 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.088 -5.286 3.595 1.00 0.00 H new ATOM 0 HD11 ILE A 34 11.393 -3.376 6.029 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.537 -4.255 4.739 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.059 -4.901 5.398 1.00 0.00 H new ATOM 485 N MET A 35 13.486 -4.677 -0.155 1.00 0.00 N ATOM 486 CA MET A 35 14.104 -5.640 -1.054 1.00 0.00 C ATOM 487 C MET A 35 15.252 -4.977 -1.802 1.00 0.00 C ATOM 488 O MET A 35 16.315 -5.574 -1.959 1.00 0.00 O ATOM 489 CB MET A 35 13.092 -6.223 -2.036 1.00 0.00 C ATOM 490 CG MET A 35 11.930 -6.863 -1.290 1.00 0.00 C ATOM 491 SD MET A 35 12.329 -8.312 -0.275 1.00 0.00 S ATOM 492 CE MET A 35 10.707 -8.618 0.467 1.00 0.00 C ATOM 0 H MET A 35 12.523 -4.443 -0.397 1.00 0.00 H new ATOM 0 HA MET A 35 14.489 -6.466 -0.457 1.00 0.00 H new ATOM 0 HB2 MET A 35 12.720 -5.437 -2.693 1.00 0.00 H new ATOM 0 HB3 MET A 35 13.578 -6.965 -2.669 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.479 -6.108 -0.646 1.00 0.00 H new ATOM 0 HG3 MET A 35 11.174 -7.153 -2.019 1.00 0.00 H new ATOM 0 HE1 MET A 35 10.767 -9.483 1.128 1.00 0.00 H new ATOM 0 HE2 MET A 35 10.398 -7.744 1.040 1.00 0.00 H new ATOM 0 HE3 MET A 35 9.978 -8.812 -0.320 1.00 0.00 H new ATOM 502 N MET A 36 15.031 -3.731 -2.239 1.00 0.00 N ATOM 503 CA MET A 36 16.027 -2.967 -2.965 1.00 0.00 C ATOM 504 C MET A 36 17.210 -2.663 -2.038 1.00 0.00 C ATOM 505 O MET A 36 18.368 -2.795 -2.427 1.00 0.00 O ATOM 506 CB MET A 36 15.329 -1.747 -3.595 1.00 0.00 C ATOM 507 CG MET A 36 15.512 -0.408 -2.883 1.00 0.00 C ATOM 508 SD MET A 36 17.007 0.509 -3.344 1.00 0.00 S ATOM 509 CE MET A 36 16.979 1.795 -2.071 1.00 0.00 C ATOM 0 H MET A 36 14.153 -3.233 -2.094 1.00 0.00 H new ATOM 0 HA MET A 36 16.467 -3.520 -3.795 1.00 0.00 H new ATOM 0 HB2 MET A 36 15.689 -1.640 -4.618 1.00 0.00 H new ATOM 0 HB3 MET A 36 14.261 -1.958 -3.653 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.643 0.217 -3.089 1.00 0.00 H new ATOM 0 HG3 MET A 36 15.530 -0.585 -1.808 1.00 0.00 H new ATOM 0 HE1 MET A 36 17.835 2.456 -2.203 1.00 0.00 H new ATOM 0 HE2 MET A 36 16.058 2.372 -2.157 1.00 0.00 H new ATOM 0 HE3 MET A 36 17.027 1.332 -1.085 1.00 0.00 H new ATOM 519 N GLN A 37 16.890 -2.316 -0.788 1.00 0.00 N ATOM 520 CA GLN A 37 17.783 -1.960 0.288 1.00 0.00 C ATOM 521 C GLN A 37 18.590 -3.167 0.780 1.00 0.00 C ATOM 522 O GLN A 37 19.727 -2.998 1.212 1.00 0.00 O ATOM 523 CB GLN A 37 16.894 -1.356 1.380 1.00 0.00 C ATOM 524 CG GLN A 37 17.669 -1.080 2.654 1.00 0.00 C ATOM 525 CD GLN A 37 16.893 -0.189 3.620 1.00 0.00 C ATOM 526 OE1 GLN A 37 17.361 0.887 3.986 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.705 -0.630 4.038 1.00 0.00 N ATOM 0 H GLN A 37 15.915 -2.278 -0.491 1.00 0.00 H new ATOM 0 HA GLN A 37 18.537 -1.242 -0.035 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.452 -0.428 1.016 1.00 0.00 H new ATOM 0 HB3 GLN A 37 16.071 -2.038 1.596 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.906 -2.024 3.144 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.617 -0.603 2.404 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.351 -1.529 3.711 1.00 0.00 H new ATOM 0 HE22 GLN A 37 15.151 -0.068 4.684 1.00 0.00 H new ATOM 536 N ARG A 38 18.022 -4.380 0.700 1.00 0.00 N ATOM 537 CA ARG A 38 18.626 -5.648 1.121 1.00 0.00 C ATOM 538 C ARG A 38 19.622 -6.164 0.070 1.00 0.00 C ATOM 539 O ARG A 38 19.628 -7.331 -0.318 1.00 0.00 O ATOM 540 CB ARG A 38 17.504 -6.668 1.365 1.00 0.00 C ATOM 541 CG ARG A 38 17.812 -7.714 2.448 1.00 0.00 C ATOM 542 CD ARG A 38 16.719 -7.711 3.535 1.00 0.00 C ATOM 543 NE ARG A 38 15.442 -8.237 3.030 1.00 0.00 N ATOM 544 CZ ARG A 38 14.288 -8.267 3.722 1.00 0.00 C ATOM 545 NH1 ARG A 38 14.195 -7.718 4.944 1.00 0.00 N ATOM 546 NH2 ARG A 38 13.210 -8.846 3.176 1.00 0.00 N ATOM 0 H ARG A 38 17.083 -4.507 0.321 1.00 0.00 H new ATOM 0 HA ARG A 38 19.187 -5.495 2.043 1.00 0.00 H new ATOM 0 HB2 ARG A 38 16.598 -6.131 1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 38 17.292 -7.185 0.429 1.00 0.00 H new ATOM 0 HG2 ARG A 38 17.880 -8.704 1.996 1.00 0.00 H new ATOM 0 HG3 ARG A 38 18.781 -7.503 2.899 1.00 0.00 H new ATOM 0 HD2 ARG A 38 17.049 -8.311 4.383 1.00 0.00 H new ATOM 0 HD3 ARG A 38 16.574 -6.695 3.901 1.00 0.00 H new ATOM 0 HE ARG A 38 15.430 -8.609 2.080 1.00 0.00 H new ATOM 0 HH11 ARG A 38 15.008 -7.268 5.364 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.311 -7.751 5.452 1.00 0.00 H new ATOM 0 HH21 ARG A 38 13.269 -9.258 2.245 1.00 0.00 H new ATOM 0 HH22 ARG A 38 12.330 -8.874 3.691 1.00 0.00 H new ATOM 560 N GLY A 39 20.470 -5.244 -0.372 1.00 0.00 N ATOM 561 CA GLY A 39 21.459 -5.360 -1.424 1.00 0.00 C ATOM 562 C GLY A 39 22.093 -3.983 -1.614 1.00 0.00 C ATOM 563 O GLY A 39 23.302 -3.831 -1.429 1.00 0.00 O ATOM 0 H GLY A 39 20.479 -4.311 0.040 1.00 0.00 H new ATOM 0 HA2 GLY A 39 22.217 -6.097 -1.158 1.00 0.00 H new ATOM 0 HA3 GLY A 39 20.995 -5.699 -2.350 1.00 0.00 H new ATOM 567 N ASN A 40 21.264 -2.975 -1.932 1.00 0.00 N ATOM 568 CA ASN A 40 21.675 -1.579 -2.047 1.00 0.00 C ATOM 569 C ASN A 40 21.825 -0.980 -0.644 1.00 0.00 C ATOM 570 O ASN A 40 21.036 -0.140 -0.213 1.00 0.00 O ATOM 571 CB ASN A 40 20.678 -0.805 -2.923 1.00 0.00 C ATOM 572 CG ASN A 40 21.209 0.567 -3.336 1.00 0.00 C ATOM 573 OD1 ASN A 40 21.744 0.723 -4.431 1.00 0.00 O ATOM 574 ND2 ASN A 40 21.057 1.569 -2.469 1.00 0.00 N ATOM 0 H ASN A 40 20.271 -3.118 -2.119 1.00 0.00 H new ATOM 0 HA ASN A 40 22.644 -1.507 -2.540 1.00 0.00 H new ATOM 0 HB2 ASN A 40 20.454 -1.389 -3.816 1.00 0.00 H new ATOM 0 HB3 ASN A 40 19.741 -0.681 -2.380 1.00 0.00 H new ATOM 0 HD21 ASN A 40 21.390 2.503 -2.706 1.00 0.00 H new ATOM 0 HD22 ASN A 40 20.608 1.401 -1.569 1.00 0.00 H new ATOM 581 N PHE A 41 22.863 -1.441 0.056 1.00 0.00 N ATOM 582 CA PHE A 41 23.254 -1.056 1.404 1.00 0.00 C ATOM 583 C PHE A 41 24.597 -1.728 1.669 1.00 0.00 C ATOM 584 O PHE A 41 25.588 -1.077 1.990 1.00 0.00 O ATOM 585 CB PHE A 41 22.208 -1.520 2.425 1.00 0.00 C ATOM 586 CG PHE A 41 22.511 -1.090 3.846 1.00 0.00 C ATOM 587 CD1 PHE A 41 22.107 0.181 4.296 1.00 0.00 C ATOM 588 CD2 PHE A 41 23.233 -1.940 4.706 1.00 0.00 C ATOM 589 CE1 PHE A 41 22.414 0.596 5.603 1.00 0.00 C ATOM 590 CE2 PHE A 41 23.543 -1.522 6.012 1.00 0.00 C ATOM 591 CZ PHE A 41 23.132 -0.255 6.461 1.00 0.00 C ATOM 0 H PHE A 41 23.493 -2.141 -0.335 1.00 0.00 H new ATOM 0 HA PHE A 41 23.329 0.027 1.497 1.00 0.00 H new ATOM 0 HB2 PHE A 41 21.233 -1.128 2.136 1.00 0.00 H new ATOM 0 HB3 PHE A 41 22.137 -2.607 2.391 1.00 0.00 H new ATOM 0 HD1 PHE A 41 21.560 0.838 3.636 1.00 0.00 H new ATOM 0 HD2 PHE A 41 23.549 -2.914 4.362 1.00 0.00 H new ATOM 0 HE1 PHE A 41 22.098 1.569 5.948 1.00 0.00 H new ATOM 0 HE2 PHE A 41 24.097 -2.175 6.670 1.00 0.00 H new ATOM 0 HZ PHE A 41 23.368 0.065 7.465 1.00 0.00 H new ATOM 601 N ARG A 42 24.601 -3.054 1.498 1.00 0.00 N ATOM 602 CA ARG A 42 25.781 -3.899 1.578 1.00 0.00 C ATOM 603 C ARG A 42 26.753 -3.507 0.468 1.00 0.00 C ATOM 604 O ARG A 42 27.950 -3.353 0.696 1.00 0.00 O ATOM 605 CB ARG A 42 25.348 -5.358 1.413 1.00 0.00 C ATOM 606 CG ARG A 42 26.471 -6.330 1.799 1.00 0.00 C ATOM 607 CD ARG A 42 26.051 -7.784 1.564 1.00 0.00 C ATOM 608 NE ARG A 42 24.921 -8.167 2.422 1.00 0.00 N ATOM 609 CZ ARG A 42 24.252 -9.329 2.339 1.00 0.00 C ATOM 610 NH1 ARG A 42 24.603 -10.260 1.440 1.00 0.00 N ATOM 611 NH2 ARG A 42 23.223 -9.561 3.166 1.00 0.00 N ATOM 0 H ARG A 42 23.751 -3.579 1.294 1.00 0.00 H new ATOM 0 HA ARG A 42 26.276 -3.775 2.541 1.00 0.00 H new ATOM 0 HB2 ARG A 42 24.472 -5.550 2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 42 25.053 -5.535 0.379 1.00 0.00 H new ATOM 0 HG2 ARG A 42 27.364 -6.108 1.215 1.00 0.00 H new ATOM 0 HG3 ARG A 42 26.733 -6.189 2.848 1.00 0.00 H new ATOM 0 HD2 ARG A 42 25.776 -7.919 0.518 1.00 0.00 H new ATOM 0 HD3 ARG A 42 26.897 -8.444 1.759 1.00 0.00 H new ATOM 0 HE ARG A 42 24.622 -7.501 3.134 1.00 0.00 H new ATOM 0 HH11 ARG A 42 25.386 -10.090 0.809 1.00 0.00 H new ATOM 0 HH12 ARG A 42 24.087 -11.138 1.387 1.00 0.00 H new ATOM 0 HH21 ARG A 42 22.952 -8.857 3.853 1.00 0.00 H new ATOM 0 HH22 ARG A 42 22.711 -10.441 3.108 1.00 0.00 H new ATOM 625 N ASN A 43 26.198 -3.350 -0.737 1.00 0.00 N ATOM 626 CA ASN A 43 26.911 -2.935 -1.932 1.00 0.00 C ATOM 627 C ASN A 43 27.402 -1.499 -1.791 1.00 0.00 C ATOM 628 O ASN A 43 28.521 -1.178 -2.186 1.00 0.00 O ATOM 629 CB ASN A 43 25.979 -3.075 -3.140 1.00 0.00 C ATOM 630 CG ASN A 43 26.677 -2.686 -4.441 1.00 0.00 C ATOM 631 OD1 ASN A 43 26.417 -1.620 -4.992 1.00 0.00 O ATOM 632 ND2 ASN A 43 27.567 -3.549 -4.934 1.00 0.00 N ATOM 0 H ASN A 43 25.206 -3.516 -0.905 1.00 0.00 H new ATOM 0 HA ASN A 43 27.785 -3.570 -2.075 1.00 0.00 H new ATOM 0 HB2 ASN A 43 25.626 -4.104 -3.210 1.00 0.00 H new ATOM 0 HB3 ASN A 43 25.100 -2.446 -2.996 1.00 0.00 H new ATOM 0 HD21 ASN A 43 28.061 -3.334 -5.800 1.00 0.00 H new ATOM 0 HD22 ASN A 43 27.754 -4.424 -4.445 1.00 0.00 H new ATOM 639 N GLN A 44 26.539 -0.645 -1.234 1.00 0.00 N ATOM 640 CA GLN A 44 26.743 0.775 -1.096 1.00 0.00 C ATOM 641 C GLN A 44 27.960 1.138 -0.250 1.00 0.00 C ATOM 642 O GLN A 44 28.581 0.290 0.388 1.00 0.00 O ATOM 643 CB GLN A 44 25.487 1.409 -0.517 1.00 0.00 C ATOM 644 CG GLN A 44 24.332 1.220 -1.495 1.00 0.00 C ATOM 645 CD GLN A 44 24.321 2.264 -2.608 1.00 0.00 C ATOM 646 OE1 GLN A 44 24.712 1.975 -3.736 1.00 0.00 O ATOM 647 NE2 GLN A 44 23.866 3.479 -2.297 1.00 0.00 N ATOM 0 H GLN A 44 25.643 -0.952 -0.854 1.00 0.00 H new ATOM 0 HA GLN A 44 26.944 1.168 -2.093 1.00 0.00 H new ATOM 0 HB2 GLN A 44 25.245 0.953 0.443 1.00 0.00 H new ATOM 0 HB3 GLN A 44 25.653 2.470 -0.333 1.00 0.00 H new ATOM 0 HG2 GLN A 44 24.395 0.226 -1.937 1.00 0.00 H new ATOM 0 HG3 GLN A 44 23.389 1.267 -0.950 1.00 0.00 H new ATOM 0 HE21 GLN A 44 23.550 3.678 -1.348 1.00 0.00 H new ATOM 0 HE22 GLN A 44 23.834 4.209 -3.009 1.00 0.00 H new ATOM 656 N ARG A 45 28.260 2.439 -0.246 1.00 0.00 N ATOM 657 CA ARG A 45 29.372 3.047 0.468 1.00 0.00 C ATOM 658 C ARG A 45 30.693 2.444 -0.008 1.00 0.00 C ATOM 659 O ARG A 45 31.360 1.706 0.715 1.00 0.00 O ATOM 660 CB ARG A 45 29.180 2.966 1.990 1.00 0.00 C ATOM 661 CG ARG A 45 27.824 3.557 2.406 1.00 0.00 C ATOM 662 CD ARG A 45 27.853 4.070 3.849 1.00 0.00 C ATOM 663 NE ARG A 45 28.663 5.291 3.944 1.00 0.00 N ATOM 664 CZ ARG A 45 28.854 6.029 5.048 1.00 0.00 C ATOM 665 NH1 ARG A 45 28.323 5.654 6.220 1.00 0.00 N ATOM 666 NH2 ARG A 45 29.580 7.152 4.972 1.00 0.00 N ATOM 0 H ARG A 45 27.707 3.122 -0.764 1.00 0.00 H new ATOM 0 HA ARG A 45 29.403 4.112 0.236 1.00 0.00 H new ATOM 0 HB2 ARG A 45 29.242 1.927 2.313 1.00 0.00 H new ATOM 0 HB3 ARG A 45 29.985 3.505 2.491 1.00 0.00 H new ATOM 0 HG2 ARG A 45 27.560 4.374 1.734 1.00 0.00 H new ATOM 0 HG3 ARG A 45 27.049 2.798 2.304 1.00 0.00 H new ATOM 0 HD2 ARG A 45 26.838 4.273 4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 45 28.263 3.303 4.506 1.00 0.00 H new ATOM 0 HE ARG A 45 29.124 5.608 3.091 1.00 0.00 H new ATOM 0 HH11 ARG A 45 27.768 4.800 6.278 1.00 0.00 H new ATOM 0 HH12 ARG A 45 28.474 6.222 7.053 1.00 0.00 H new ATOM 0 HH21 ARG A 45 29.982 7.440 4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 45 29.730 7.719 5.806 1.00 0.00 H new ATOM 680 N LYS A 46 31.069 2.795 -1.241 1.00 0.00 N ATOM 681 CA LYS A 46 32.276 2.370 -1.928 1.00 0.00 C ATOM 682 C LYS A 46 33.387 3.363 -1.585 1.00 0.00 C ATOM 683 O LYS A 46 34.035 3.942 -2.454 1.00 0.00 O ATOM 684 CB LYS A 46 31.965 2.290 -3.428 1.00 0.00 C ATOM 685 CG LYS A 46 33.030 1.502 -4.199 1.00 0.00 C ATOM 686 CD LYS A 46 32.644 1.413 -5.681 1.00 0.00 C ATOM 687 CE LYS A 46 33.696 0.664 -6.507 1.00 0.00 C ATOM 688 NZ LYS A 46 33.811 -0.752 -6.110 1.00 0.00 N ATOM 0 H LYS A 46 30.501 3.420 -1.813 1.00 0.00 H new ATOM 0 HA LYS A 46 32.617 1.383 -1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 46 30.992 1.819 -3.571 1.00 0.00 H new ATOM 0 HB3 LYS A 46 31.894 3.298 -3.837 1.00 0.00 H new ATOM 0 HG2 LYS A 46 34.000 1.988 -4.096 1.00 0.00 H new ATOM 0 HG3 LYS A 46 33.129 0.501 -3.779 1.00 0.00 H new ATOM 0 HD2 LYS A 46 31.683 0.908 -5.775 1.00 0.00 H new ATOM 0 HD3 LYS A 46 32.516 2.418 -6.083 1.00 0.00 H new ATOM 0 HE2 LYS A 46 33.436 0.723 -7.564 1.00 0.00 H new ATOM 0 HE3 LYS A 46 34.663 1.152 -6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 34.471 -1.239 -6.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 34.167 -0.811 -5.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 32.877 -1.205 -6.166 1.00 0.00 H new ATOM 702 N ILE A 47 33.560 3.541 -0.275 1.00 0.00 N ATOM 703 CA ILE A 47 34.455 4.483 0.383 1.00 0.00 C ATOM 704 C ILE A 47 33.889 5.894 0.197 1.00 0.00 C ATOM 705 O ILE A 47 34.518 6.768 -0.396 1.00 0.00 O ATOM 706 CB ILE A 47 35.926 4.316 -0.068 1.00 0.00 C ATOM 707 CG1 ILE A 47 36.385 2.844 -0.116 1.00 0.00 C ATOM 708 CG2 ILE A 47 36.866 5.115 0.850 1.00 0.00 C ATOM 709 CD1 ILE A 47 36.210 2.077 1.200 1.00 0.00 C ATOM 0 H ILE A 47 33.036 2.986 0.402 1.00 0.00 H new ATOM 0 HA ILE A 47 34.496 4.277 1.453 1.00 0.00 H new ATOM 0 HB ILE A 47 35.975 4.704 -1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 47 35.828 2.329 -0.898 1.00 0.00 H new ATOM 0 HG13 ILE A 47 37.437 2.814 -0.401 1.00 0.00 H new ATOM 0 HG21 ILE A 47 37.896 4.986 0.518 1.00 0.00 H new ATOM 0 HG22 ILE A 47 36.602 6.172 0.810 1.00 0.00 H new ATOM 0 HG23 ILE A 47 36.767 4.755 1.874 1.00 0.00 H new ATOM 0 HD11 ILE A 47 36.559 1.052 1.073 1.00 0.00 H new ATOM 0 HD12 ILE A 47 36.790 2.563 1.984 1.00 0.00 H new ATOM 0 HD13 ILE A 47 35.157 2.070 1.480 1.00 0.00 H new ATOM 721 N VAL A 48 32.672 6.090 0.717 1.00 0.00 N ATOM 722 CA VAL A 48 31.941 7.347 0.723 1.00 0.00 C ATOM 723 C VAL A 48 30.804 7.214 1.738 1.00 0.00 C ATOM 724 O VAL A 48 30.600 8.169 2.518 1.00 0.00 O ATOM 725 CB VAL A 48 31.448 7.709 -0.694 1.00 0.00 C ATOM 726 CG1 VAL A 48 30.556 6.631 -1.326 1.00 0.00 C ATOM 727 CG2 VAL A 48 30.706 9.051 -0.687 1.00 0.00 C ATOM 728 OXT VAL A 48 30.171 6.136 1.747 1.00 0.00 O ATOM 0 H VAL A 48 32.152 5.336 1.165 1.00 0.00 H new ATOM 0 HA VAL A 48 32.586 8.173 1.021 1.00 0.00 H new ATOM 0 HB VAL A 48 32.345 7.783 -1.309 1.00 0.00 H new ATOM 0 HG11 VAL A 48 30.246 6.952 -2.321 1.00 0.00 H new ATOM 0 HG12 VAL A 48 31.113 5.697 -1.403 1.00 0.00 H new ATOM 0 HG13 VAL A 48 29.675 6.477 -0.704 1.00 0.00 H new ATOM 0 HG21 VAL A 48 30.368 9.285 -1.696 1.00 0.00 H new ATOM 0 HG22 VAL A 48 29.845 8.987 -0.022 1.00 0.00 H new ATOM 0 HG23 VAL A 48 31.377 9.836 -0.338 1.00 0.00 H new TER 738 VAL A 48