USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 356 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 17 CYS SG : rot -68:sc= -0.301! USER MOD Set 1.2: A 34 CYS SG : rot -135:sc= -0.327! USER MOD Set 2.1: A 6 CYS SG : rot 44:sc= -1.16 USER MOD Set 2.2: A 13 CYS SG : rot 180:sc= 1.1 USER MOD Set 2.3: A 27 CYS SG : rot -146:sc= 0.68 USER MOD Set 2.4: A 33 CYS SG : rot 90:sc= -1.46! USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -173:sc= -0.0953 (180deg=-0.158) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 172:sc=-0.00677 (180deg=-0.102) USER MOD Single : A 10 LYS NZ :NH3+ -167:sc= 1.32 (180deg=1.17) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00649 USER MOD Single : A 14 LYS NZ :NH3+ 151:sc= 0.688 (180deg=-0.22!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc=-0.00652 X(o=-0.0065,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= 0.969 (180deg=0.532) USER MOD Single : A 20 ASN : amide:sc=-0.000788 K(o=-0.00079,f=-1.3) USER MOD Single : A 28 GLN : amide:sc= -0.114 X(o=-0.11,f=-0.23) USER MOD Single : A 29 LYS NZ :NH3+ -165:sc= -0.023 (180deg=-0.283) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 1.25 (180deg=1.23) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= -0.0799 USER MOD Single : A 42 SER OG : rot 180:sc= 0.337 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 9.219 -12.218 -2.002 1.00 0.00 N ATOM 2 CA PHE A 1 8.175 -12.612 -1.028 1.00 0.00 C ATOM 3 C PHE A 1 7.261 -11.434 -0.691 1.00 0.00 C ATOM 4 O PHE A 1 6.038 -11.557 -0.768 1.00 0.00 O ATOM 5 CB PHE A 1 8.813 -13.164 0.252 1.00 0.00 C ATOM 6 CG PHE A 1 7.820 -13.462 1.344 1.00 0.00 C ATOM 7 CD1 PHE A 1 6.843 -14.430 1.167 1.00 0.00 C ATOM 8 CD2 PHE A 1 7.864 -12.770 2.543 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.926 -14.698 2.166 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.949 -13.033 3.545 1.00 0.00 C ATOM 11 CZ PHE A 1 5.982 -14.001 3.358 1.00 0.00 C ATOM 0 H1 PHE A 1 9.825 -13.037 -2.212 1.00 0.00 H new ATOM 0 H2 PHE A 1 8.768 -11.886 -2.879 1.00 0.00 H new ATOM 0 H3 PHE A 1 9.798 -11.453 -1.600 1.00 0.00 H new ATOM 0 HA PHE A 1 7.570 -13.394 -1.488 1.00 0.00 H new ATOM 0 HB2 PHE A 1 9.359 -14.076 0.011 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.543 -12.444 0.623 1.00 0.00 H new ATOM 0 HD1 PHE A 1 6.798 -14.980 0.239 1.00 0.00 H new ATOM 0 HD2 PHE A 1 8.622 -12.016 2.697 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.167 -15.451 2.015 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.990 -12.482 4.473 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.270 -14.213 4.142 1.00 0.00 H new ATOM 21 N PHE A 2 7.854 -10.293 -0.332 1.00 0.00 N ATOM 22 CA PHE A 2 7.086 -9.125 0.101 1.00 0.00 C ATOM 23 C PHE A 2 6.022 -8.734 -0.919 1.00 0.00 C ATOM 24 O PHE A 2 4.829 -8.739 -0.614 1.00 0.00 O ATOM 25 CB PHE A 2 8.007 -7.932 0.375 1.00 0.00 C ATOM 26 CG PHE A 2 8.905 -8.122 1.565 1.00 0.00 C ATOM 27 CD1 PHE A 2 8.387 -8.537 2.782 1.00 0.00 C ATOM 28 CD2 PHE A 2 10.266 -7.886 1.465 1.00 0.00 C ATOM 29 CE1 PHE A 2 9.211 -8.716 3.876 1.00 0.00 C ATOM 30 CE2 PHE A 2 11.094 -8.063 2.556 1.00 0.00 C ATOM 31 CZ PHE A 2 10.566 -8.478 3.762 1.00 0.00 C ATOM 0 H PHE A 2 8.864 -10.154 -0.333 1.00 0.00 H new ATOM 0 HA PHE A 2 6.582 -9.404 1.026 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.621 -7.749 -0.507 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.397 -7.042 0.530 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.327 -8.722 2.876 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.684 -7.560 0.524 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.796 -9.041 4.819 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.154 -7.877 2.466 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.213 -8.616 4.616 1.00 0.00 H new ATOM 41 N ASP A 3 6.435 -8.420 -2.140 1.00 0.00 N ATOM 42 CA ASP A 3 5.473 -7.981 -3.138 1.00 0.00 C ATOM 43 C ASP A 3 4.886 -9.149 -3.908 1.00 0.00 C ATOM 44 O ASP A 3 4.114 -8.955 -4.848 1.00 0.00 O ATOM 45 CB ASP A 3 6.049 -6.946 -4.097 1.00 0.00 C ATOM 46 CG ASP A 3 7.152 -7.489 -4.984 1.00 0.00 C ATOM 47 OD1 ASP A 3 8.290 -7.643 -4.501 1.00 0.00 O ATOM 48 OD2 ASP A 3 6.889 -7.751 -6.175 1.00 0.00 O ATOM 0 H ASP A 3 7.404 -8.460 -2.457 1.00 0.00 H new ATOM 0 HA ASP A 3 4.669 -7.497 -2.583 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.247 -6.558 -4.725 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.437 -6.106 -3.521 1.00 0.00 H new ATOM 53 N GLU A 4 5.230 -10.355 -3.497 1.00 0.00 N ATOM 54 CA GLU A 4 4.518 -11.527 -3.973 1.00 0.00 C ATOM 55 C GLU A 4 3.181 -11.569 -3.261 1.00 0.00 C ATOM 56 O GLU A 4 2.137 -11.811 -3.865 1.00 0.00 O ATOM 57 CB GLU A 4 5.296 -12.812 -3.699 1.00 0.00 C ATOM 58 CG GLU A 4 4.590 -14.053 -4.215 1.00 0.00 C ATOM 59 CD GLU A 4 5.327 -15.324 -3.873 1.00 0.00 C ATOM 60 OE1 GLU A 4 6.260 -15.686 -4.615 1.00 0.00 O ATOM 61 OE2 GLU A 4 4.975 -15.965 -2.862 1.00 0.00 O ATOM 0 H GLU A 4 5.988 -10.548 -2.843 1.00 0.00 H new ATOM 0 HA GLU A 4 4.388 -11.459 -5.053 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.280 -12.741 -4.163 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.456 -12.912 -2.625 1.00 0.00 H new ATOM 0 HG2 GLU A 4 3.585 -14.096 -3.795 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.480 -13.981 -5.297 1.00 0.00 H new ATOM 68 N LYS A 5 3.232 -11.288 -1.965 1.00 0.00 N ATOM 69 CA LYS A 5 2.033 -11.126 -1.167 1.00 0.00 C ATOM 70 C LYS A 5 1.261 -9.918 -1.682 1.00 0.00 C ATOM 71 O LYS A 5 0.036 -9.919 -1.722 1.00 0.00 O ATOM 72 CB LYS A 5 2.406 -10.941 0.307 1.00 0.00 C ATOM 73 CG LYS A 5 1.246 -11.130 1.276 1.00 0.00 C ATOM 74 CD LYS A 5 0.697 -12.548 1.219 1.00 0.00 C ATOM 75 CE LYS A 5 -0.158 -12.873 2.435 1.00 0.00 C ATOM 76 NZ LYS A 5 -1.339 -11.979 2.559 1.00 0.00 N ATOM 0 H LYS A 5 4.101 -11.168 -1.445 1.00 0.00 H new ATOM 0 HA LYS A 5 1.408 -12.015 -1.249 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.195 -11.648 0.561 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.818 -9.941 0.443 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.578 -10.908 2.290 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.453 -10.422 1.038 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.103 -12.671 0.314 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.524 -13.256 1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.495 -13.908 2.371 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.451 -12.791 3.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.820 -12.163 3.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.028 -10.987 2.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.996 -12.161 1.773 1.00 0.00 H new ATOM 90 N CYS A 6 2.001 -8.899 -2.114 1.00 0.00 N ATOM 91 CA CYS A 6 1.404 -7.707 -2.697 1.00 0.00 C ATOM 92 C CYS A 6 0.624 -8.074 -3.961 1.00 0.00 C ATOM 93 O CYS A 6 -0.472 -7.563 -4.206 1.00 0.00 O ATOM 94 CB CYS A 6 2.506 -6.687 -3.018 1.00 0.00 C ATOM 95 SG CYS A 6 1.916 -5.052 -3.493 1.00 0.00 S ATOM 0 H CYS A 6 3.020 -8.879 -2.069 1.00 0.00 H new ATOM 0 HA CYS A 6 0.709 -7.263 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.151 -6.585 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.123 -7.083 -3.825 1.00 0.00 H new ATOM 0 HG CYS A 6 0.950 -4.692 -2.701 1.00 0.00 H new ATOM 101 N ASN A 7 1.191 -8.986 -4.747 1.00 0.00 N ATOM 102 CA ASN A 7 0.562 -9.454 -5.979 1.00 0.00 C ATOM 103 C ASN A 7 -0.711 -10.225 -5.667 1.00 0.00 C ATOM 104 O ASN A 7 -1.714 -10.109 -6.369 1.00 0.00 O ATOM 105 CB ASN A 7 1.531 -10.350 -6.751 1.00 0.00 C ATOM 106 CG ASN A 7 1.044 -10.669 -8.153 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.258 -9.895 -9.084 1.00 0.00 O ATOM 108 ND2 ASN A 7 0.411 -11.819 -8.323 1.00 0.00 N ATOM 0 H ASN A 7 2.093 -9.419 -4.550 1.00 0.00 H new ATOM 0 HA ASN A 7 0.307 -8.587 -6.589 1.00 0.00 H new ATOM 0 HB2 ASN A 7 2.503 -9.860 -6.811 1.00 0.00 H new ATOM 0 HB3 ASN A 7 1.676 -11.280 -6.201 1.00 0.00 H new ATOM 0 HD21 ASN A 7 0.083 -12.088 -9.250 1.00 0.00 H new ATOM 0 HD22 ASN A 7 0.251 -12.436 -7.527 1.00 0.00 H new ATOM 115 N LYS A 8 -0.652 -11.016 -4.606 1.00 0.00 N ATOM 116 CA LYS A 8 -1.791 -11.783 -4.136 1.00 0.00 C ATOM 117 C LYS A 8 -2.978 -10.877 -3.818 1.00 0.00 C ATOM 118 O LYS A 8 -4.124 -11.216 -4.112 1.00 0.00 O ATOM 119 CB LYS A 8 -1.390 -12.576 -2.895 1.00 0.00 C ATOM 120 CG LYS A 8 -0.352 -13.654 -3.160 1.00 0.00 C ATOM 121 CD LYS A 8 -0.895 -14.731 -4.083 1.00 0.00 C ATOM 122 CE LYS A 8 0.162 -15.770 -4.417 1.00 0.00 C ATOM 123 NZ LYS A 8 0.627 -16.508 -3.213 1.00 0.00 N ATOM 0 H LYS A 8 0.191 -11.143 -4.046 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.097 -12.467 -4.928 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.000 -11.887 -2.146 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.280 -13.039 -2.469 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.536 -13.205 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.043 -14.103 -2.216 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.748 -15.218 -3.611 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.258 -14.273 -5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.243 -16.478 -5.140 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.012 -15.281 -4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.243 -17.294 -3.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.158 -15.863 -2.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.194 -16.885 -2.698 1.00 0.00 H new ATOM 137 N LEU A 9 -2.698 -9.723 -3.225 1.00 0.00 N ATOM 138 CA LEU A 9 -3.748 -8.776 -2.866 1.00 0.00 C ATOM 139 C LEU A 9 -4.007 -7.786 -3.998 1.00 0.00 C ATOM 140 O LEU A 9 -4.925 -6.969 -3.918 1.00 0.00 O ATOM 141 CB LEU A 9 -3.385 -8.008 -1.588 1.00 0.00 C ATOM 142 CG LEU A 9 -3.532 -8.779 -0.266 1.00 0.00 C ATOM 143 CD1 LEU A 9 -4.917 -9.397 -0.155 1.00 0.00 C ATOM 144 CD2 LEU A 9 -2.458 -9.841 -0.126 1.00 0.00 C ATOM 0 H LEU A 9 -1.755 -9.420 -2.983 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.655 -9.353 -2.687 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.352 -7.669 -1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.010 -7.116 -1.535 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.406 -8.068 0.550 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.000 -9.938 0.788 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.670 -8.610 -0.189 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.075 -10.087 -0.984 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.589 -10.369 0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.537 -10.549 -0.951 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.475 -9.370 -0.145 1.00 0.00 H new ATOM 156 N LYS A 10 -3.186 -7.870 -5.046 1.00 0.00 N ATOM 157 CA LYS A 10 -3.288 -6.985 -6.207 1.00 0.00 C ATOM 158 C LYS A 10 -3.035 -5.534 -5.815 1.00 0.00 C ATOM 159 O LYS A 10 -3.539 -4.609 -6.451 1.00 0.00 O ATOM 160 CB LYS A 10 -4.647 -7.116 -6.906 1.00 0.00 C ATOM 161 CG LYS A 10 -4.745 -8.305 -7.853 1.00 0.00 C ATOM 162 CD LYS A 10 -4.834 -9.635 -7.120 1.00 0.00 C ATOM 163 CE LYS A 10 -6.142 -9.777 -6.358 1.00 0.00 C ATOM 164 NZ LYS A 10 -6.286 -11.132 -5.765 1.00 0.00 N ATOM 0 H LYS A 10 -2.432 -8.553 -5.114 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.517 -7.295 -6.912 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.426 -7.202 -6.149 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.846 -6.202 -7.465 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.622 -8.186 -8.489 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.875 -8.314 -8.509 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.741 -10.451 -7.837 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.998 -9.723 -6.426 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.187 -9.027 -5.568 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.978 -9.583 -7.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.267 -11.269 -5.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.050 -11.850 -6.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.642 -11.226 -4.954 1.00 0.00 H new ATOM 178 N GLY A 11 -2.243 -5.346 -4.775 1.00 0.00 N ATOM 179 CA GLY A 11 -1.898 -4.012 -4.340 1.00 0.00 C ATOM 180 C GLY A 11 -0.553 -3.593 -4.881 1.00 0.00 C ATOM 181 O GLY A 11 0.016 -4.279 -5.734 1.00 0.00 O ATOM 0 H GLY A 11 -1.831 -6.097 -4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.662 -3.309 -4.673 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.883 -3.974 -3.251 1.00 0.00 H new ATOM 185 N THR A 12 -0.022 -2.494 -4.382 1.00 0.00 N ATOM 186 CA THR A 12 1.272 -2.016 -4.832 1.00 0.00 C ATOM 187 C THR A 12 1.983 -1.269 -3.719 1.00 0.00 C ATOM 188 O THR A 12 1.350 -0.761 -2.786 1.00 0.00 O ATOM 189 CB THR A 12 1.150 -1.121 -6.079 1.00 0.00 C ATOM 190 OG1 THR A 12 2.446 -0.745 -6.558 1.00 0.00 O ATOM 191 CG2 THR A 12 0.331 0.123 -5.788 1.00 0.00 C ATOM 0 H THR A 12 -0.464 -1.916 -3.667 1.00 0.00 H new ATOM 0 HA THR A 12 1.862 -2.890 -5.107 1.00 0.00 H new ATOM 0 HB THR A 12 0.637 -1.699 -6.848 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.350 -0.178 -7.352 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.264 0.733 -6.689 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.671 -0.167 -5.471 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.811 0.697 -4.995 1.00 0.00 H new ATOM 199 N CYS A 13 3.301 -1.242 -3.805 1.00 0.00 N ATOM 200 CA CYS A 13 4.117 -0.598 -2.788 1.00 0.00 C ATOM 201 C CYS A 13 4.099 0.912 -2.976 1.00 0.00 C ATOM 202 O CYS A 13 4.753 1.448 -3.873 1.00 0.00 O ATOM 203 CB CYS A 13 5.555 -1.118 -2.821 1.00 0.00 C ATOM 204 SG CYS A 13 5.681 -2.920 -2.910 1.00 0.00 S ATOM 0 H CYS A 13 3.831 -1.659 -4.570 1.00 0.00 H new ATOM 0 HA CYS A 13 3.693 -0.840 -1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.068 -0.685 -3.680 1.00 0.00 H new ATOM 0 HB3 CYS A 13 6.077 -0.771 -1.929 1.00 0.00 H new ATOM 0 HG CYS A 13 6.934 -3.267 -2.935 1.00 0.00 H new ATOM 210 N LYS A 14 3.330 1.577 -2.137 1.00 0.00 N ATOM 211 CA LYS A 14 3.222 3.025 -2.151 1.00 0.00 C ATOM 212 C LYS A 14 3.427 3.552 -0.738 1.00 0.00 C ATOM 213 O LYS A 14 3.487 2.768 0.212 1.00 0.00 O ATOM 214 CB LYS A 14 1.857 3.460 -2.697 1.00 0.00 C ATOM 215 CG LYS A 14 0.685 2.813 -1.979 1.00 0.00 C ATOM 216 CD LYS A 14 -0.655 3.341 -2.469 1.00 0.00 C ATOM 217 CE LYS A 14 -0.882 3.043 -3.944 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.268 3.368 -4.368 1.00 0.00 N ATOM 0 H LYS A 14 2.759 1.127 -1.422 1.00 0.00 H new ATOM 0 HA LYS A 14 3.989 3.438 -2.806 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.770 4.543 -2.615 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.804 3.215 -3.758 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.723 1.734 -2.125 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.774 2.993 -0.908 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.457 2.894 -1.882 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.702 4.418 -2.306 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.175 3.617 -4.543 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.681 1.989 -4.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.271 3.629 -5.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.879 2.539 -4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.626 4.164 -3.803 1.00 0.00 H new ATOM 232 N ASN A 15 3.552 4.855 -0.588 1.00 0.00 N ATOM 233 CA ASN A 15 3.768 5.431 0.722 1.00 0.00 C ATOM 234 C ASN A 15 2.439 5.664 1.429 1.00 0.00 C ATOM 235 O ASN A 15 2.226 5.205 2.553 1.00 0.00 O ATOM 236 CB ASN A 15 4.542 6.741 0.608 1.00 0.00 C ATOM 237 CG ASN A 15 5.988 6.539 0.204 1.00 0.00 C ATOM 238 OD1 ASN A 15 6.327 6.588 -0.978 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.849 6.297 1.179 1.00 0.00 N ATOM 0 H ASN A 15 3.508 5.530 -1.351 1.00 0.00 H new ATOM 0 HA ASN A 15 4.357 4.729 1.312 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.052 7.384 -0.123 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.507 7.262 1.565 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.834 6.143 0.963 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.528 6.265 2.147 1.00 0.00 H new ATOM 246 N ASN A 16 1.544 6.370 0.755 1.00 0.00 N ATOM 247 CA ASN A 16 0.238 6.691 1.310 1.00 0.00 C ATOM 248 C ASN A 16 -0.835 5.839 0.657 1.00 0.00 C ATOM 249 O ASN A 16 -0.873 5.717 -0.565 1.00 0.00 O ATOM 250 CB ASN A 16 -0.083 8.170 1.088 1.00 0.00 C ATOM 251 CG ASN A 16 0.882 9.086 1.807 1.00 0.00 C ATOM 252 OD1 ASN A 16 0.633 9.505 2.937 1.00 0.00 O ATOM 253 ND2 ASN A 16 2.001 9.386 1.165 1.00 0.00 N ATOM 0 H ASN A 16 1.700 6.734 -0.185 1.00 0.00 H new ATOM 0 HA ASN A 16 0.259 6.484 2.380 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.058 8.388 0.020 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.097 8.374 1.432 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.697 9.987 1.607 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.167 9.016 0.229 1.00 0.00 H new ATOM 260 N CYS A 17 -1.704 5.257 1.469 1.00 0.00 N ATOM 261 CA CYS A 17 -2.777 4.420 0.956 1.00 0.00 C ATOM 262 C CYS A 17 -3.819 5.278 0.249 1.00 0.00 C ATOM 263 O CYS A 17 -4.228 6.323 0.757 1.00 0.00 O ATOM 264 CB CYS A 17 -3.426 3.636 2.095 1.00 0.00 C ATOM 265 SG CYS A 17 -2.251 2.737 3.132 1.00 0.00 S ATOM 0 H CYS A 17 -1.687 5.349 2.485 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.358 3.714 0.239 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.993 4.326 2.720 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.139 2.928 1.674 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.724 1.765 2.448 1.00 0.00 H new ATOM 271 N GLY A 18 -4.230 4.836 -0.925 1.00 0.00 N ATOM 272 CA GLY A 18 -5.181 5.587 -1.715 1.00 0.00 C ATOM 273 C GLY A 18 -6.616 5.224 -1.399 1.00 0.00 C ATOM 274 O GLY A 18 -6.913 4.714 -0.313 1.00 0.00 O ATOM 0 H GLY A 18 -3.920 3.962 -1.350 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.033 6.652 -1.539 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.990 5.409 -2.773 1.00 0.00 H new ATOM 278 N LYS A 19 -7.503 5.510 -2.342 1.00 0.00 N ATOM 279 CA LYS A 19 -8.925 5.206 -2.203 1.00 0.00 C ATOM 280 C LYS A 19 -9.163 3.740 -1.836 1.00 0.00 C ATOM 281 O LYS A 19 -8.672 2.831 -2.501 1.00 0.00 O ATOM 282 CB LYS A 19 -9.677 5.585 -3.495 1.00 0.00 C ATOM 283 CG LYS A 19 -8.918 5.290 -4.790 1.00 0.00 C ATOM 284 CD LYS A 19 -8.938 3.813 -5.151 1.00 0.00 C ATOM 285 CE LYS A 19 -7.902 3.479 -6.210 1.00 0.00 C ATOM 286 NZ LYS A 19 -6.514 3.762 -5.748 1.00 0.00 N ATOM 0 H LYS A 19 -7.260 5.959 -3.225 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.317 5.805 -1.381 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.626 5.049 -3.517 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.912 6.649 -3.463 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.357 5.866 -5.604 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.885 5.622 -4.686 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.750 3.218 -4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.929 3.540 -5.513 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.986 2.426 -6.479 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.108 4.056 -7.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.836 3.266 -6.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.336 4.786 -5.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.400 3.432 -4.768 1.00 0.00 H new ATOM 300 N ASN A 20 -9.889 3.531 -0.741 1.00 0.00 N ATOM 301 CA ASN A 20 -10.258 2.189 -0.276 1.00 0.00 C ATOM 302 C ASN A 20 -9.032 1.338 0.033 1.00 0.00 C ATOM 303 O ASN A 20 -9.119 0.118 0.097 1.00 0.00 O ATOM 304 CB ASN A 20 -11.126 1.465 -1.315 1.00 0.00 C ATOM 305 CG ASN A 20 -12.537 2.014 -1.400 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.784 3.189 -1.123 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.477 1.163 -1.785 1.00 0.00 N ATOM 0 H ASN A 20 -10.240 4.284 -0.149 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.828 2.323 0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.652 1.544 -2.294 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.170 0.404 -1.067 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.446 1.473 -1.861 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.232 0.198 -2.006 1.00 0.00 H new ATOM 314 N GLU A 21 -7.894 1.974 0.230 1.00 0.00 N ATOM 315 CA GLU A 21 -6.661 1.245 0.452 1.00 0.00 C ATOM 316 C GLU A 21 -6.210 1.350 1.896 1.00 0.00 C ATOM 317 O GLU A 21 -6.301 2.413 2.513 1.00 0.00 O ATOM 318 CB GLU A 21 -5.569 1.766 -0.478 1.00 0.00 C ATOM 319 CG GLU A 21 -5.823 1.450 -1.942 1.00 0.00 C ATOM 320 CD GLU A 21 -4.808 2.089 -2.861 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.649 1.628 -2.882 1.00 0.00 O ATOM 322 OE2 GLU A 21 -5.155 3.062 -3.557 1.00 0.00 O ATOM 0 H GLU A 21 -7.797 2.989 0.241 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.848 0.194 0.234 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.483 2.846 -0.356 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.613 1.335 -0.181 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.806 0.369 -2.084 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.821 1.792 -2.216 1.00 0.00 H new ATOM 329 N GLU A 22 -5.741 0.237 2.433 1.00 0.00 N ATOM 330 CA GLU A 22 -5.173 0.212 3.770 1.00 0.00 C ATOM 331 C GLU A 22 -3.809 -0.468 3.758 1.00 0.00 C ATOM 332 O GLU A 22 -3.477 -1.198 2.818 1.00 0.00 O ATOM 333 CB GLU A 22 -6.121 -0.480 4.756 1.00 0.00 C ATOM 334 CG GLU A 22 -6.799 -1.729 4.221 1.00 0.00 C ATOM 335 CD GLU A 22 -7.617 -2.433 5.283 1.00 0.00 C ATOM 336 OE1 GLU A 22 -8.727 -1.959 5.599 1.00 0.00 O ATOM 337 OE2 GLU A 22 -7.149 -3.463 5.815 1.00 0.00 O ATOM 0 H GLU A 22 -5.743 -0.667 1.960 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.039 1.241 4.103 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.560 -0.744 5.652 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.889 0.231 5.059 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -7.445 -1.460 3.385 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.044 -2.413 3.833 1.00 0.00 H new ATOM 344 N LEU A 23 -3.026 -0.208 4.799 1.00 0.00 N ATOM 345 CA LEU A 23 -1.657 -0.701 4.896 1.00 0.00 C ATOM 346 C LEU A 23 -1.656 -2.175 5.262 1.00 0.00 C ATOM 347 O LEU A 23 -2.216 -2.567 6.286 1.00 0.00 O ATOM 348 CB LEU A 23 -0.890 0.106 5.951 1.00 0.00 C ATOM 349 CG LEU A 23 0.566 0.432 5.611 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.650 1.032 4.223 1.00 0.00 C ATOM 351 CD2 LEU A 23 1.143 1.389 6.641 1.00 0.00 C ATOM 0 H LEU A 23 -3.322 0.350 5.599 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.166 -0.582 3.930 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.422 1.042 6.123 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.909 -0.448 6.890 1.00 0.00 H new ATOM 0 HG LEU A 23 1.150 -0.488 5.630 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.689 1.261 3.988 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.262 0.320 3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.059 1.947 4.186 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.179 1.614 6.389 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.563 2.312 6.646 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.102 0.929 7.628 1.00 0.00 H new ATOM 363 N ILE A 24 -1.043 -2.992 4.422 1.00 0.00 N ATOM 364 CA ILE A 24 -1.084 -4.430 4.600 1.00 0.00 C ATOM 365 C ILE A 24 0.295 -4.990 4.946 1.00 0.00 C ATOM 366 O ILE A 24 0.397 -6.006 5.620 1.00 0.00 O ATOM 367 CB ILE A 24 -1.638 -5.130 3.333 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.520 -5.498 2.367 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.624 -4.216 2.639 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.568 -6.938 1.921 1.00 0.00 C ATOM 0 H ILE A 24 -0.511 -2.681 3.609 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.755 -4.633 5.435 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.135 -6.049 3.644 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.578 -4.851 1.491 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.441 -5.304 2.843 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.013 -4.709 1.748 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.447 -3.988 3.316 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.123 -3.291 2.352 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.256 -7.134 1.234 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.480 -7.591 2.789 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.515 -7.131 1.416 1.00 0.00 H new ATOM 382 N ALA A 25 1.353 -4.327 4.500 1.00 0.00 N ATOM 383 CA ALA A 25 2.698 -4.849 4.711 1.00 0.00 C ATOM 384 C ALA A 25 3.739 -3.757 4.615 1.00 0.00 C ATOM 385 O ALA A 25 3.513 -2.707 4.012 1.00 0.00 O ATOM 386 CB ALA A 25 3.003 -5.956 3.709 1.00 0.00 C ATOM 0 H ALA A 25 1.310 -3.440 3.997 1.00 0.00 H new ATOM 0 HA ALA A 25 2.737 -5.261 5.719 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.011 -6.334 3.880 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.285 -6.767 3.833 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.932 -5.560 2.696 1.00 0.00 H new ATOM 392 N LEU A 26 4.875 -4.029 5.220 1.00 0.00 N ATOM 393 CA LEU A 26 5.998 -3.119 5.229 1.00 0.00 C ATOM 394 C LEU A 26 7.008 -3.534 4.168 1.00 0.00 C ATOM 395 O LEU A 26 7.648 -4.581 4.276 1.00 0.00 O ATOM 396 CB LEU A 26 6.638 -3.134 6.614 1.00 0.00 C ATOM 397 CG LEU A 26 5.788 -2.533 7.735 1.00 0.00 C ATOM 398 CD1 LEU A 26 6.475 -2.718 9.076 1.00 0.00 C ATOM 399 CD2 LEU A 26 5.517 -1.058 7.476 1.00 0.00 C ATOM 0 H LEU A 26 5.046 -4.899 5.725 1.00 0.00 H new ATOM 0 HA LEU A 26 5.659 -2.108 5.002 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.876 -4.165 6.875 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.582 -2.591 6.566 1.00 0.00 H new ATOM 0 HG LEU A 26 4.832 -3.056 7.758 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.858 -2.285 9.864 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.616 -3.781 9.269 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.445 -2.220 9.060 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.911 -0.652 8.286 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.462 -0.518 7.424 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.983 -0.946 6.532 1.00 0.00 H new ATOM 411 N CYS A 27 7.145 -2.713 3.146 1.00 0.00 N ATOM 412 CA CYS A 27 7.998 -3.033 2.017 1.00 0.00 C ATOM 413 C CYS A 27 9.363 -2.378 2.169 1.00 0.00 C ATOM 414 O CYS A 27 9.559 -1.506 3.020 1.00 0.00 O ATOM 415 CB CYS A 27 7.325 -2.570 0.724 1.00 0.00 C ATOM 416 SG CYS A 27 5.764 -3.412 0.371 1.00 0.00 S ATOM 0 H CYS A 27 6.673 -1.812 3.074 1.00 0.00 H new ATOM 0 HA CYS A 27 8.146 -4.112 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.143 -1.497 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.010 -2.730 -0.109 1.00 0.00 H new ATOM 0 HG CYS A 27 5.627 -3.550 -0.914 1.00 0.00 H new ATOM 422 N GLN A 28 10.309 -2.809 1.353 1.00 0.00 N ATOM 423 CA GLN A 28 11.638 -2.229 1.358 1.00 0.00 C ATOM 424 C GLN A 28 11.635 -0.922 0.583 1.00 0.00 C ATOM 425 O GLN A 28 10.636 -0.581 -0.059 1.00 0.00 O ATOM 426 CB GLN A 28 12.652 -3.203 0.769 1.00 0.00 C ATOM 427 CG GLN A 28 12.726 -4.517 1.531 1.00 0.00 C ATOM 428 CD GLN A 28 13.168 -4.324 2.969 1.00 0.00 C ATOM 429 OE1 GLN A 28 12.348 -4.097 3.861 1.00 0.00 O ATOM 430 NE2 GLN A 28 14.464 -4.427 3.208 1.00 0.00 N ATOM 0 H GLN A 28 10.179 -3.561 0.677 1.00 0.00 H new ATOM 0 HA GLN A 28 11.928 -2.024 2.389 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.392 -3.406 -0.270 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.637 -2.736 0.765 1.00 0.00 H new ATOM 0 HG2 GLN A 28 11.749 -4.999 1.515 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.421 -5.188 1.027 1.00 0.00 H new ATOM 0 HE21 GLN A 28 15.110 -4.616 2.442 1.00 0.00 H new ATOM 0 HE22 GLN A 28 14.818 -4.318 4.159 1.00 0.00 H new ATOM 439 N LYS A 29 12.747 -0.194 0.659 1.00 0.00 N ATOM 440 CA LYS A 29 12.851 1.153 0.082 1.00 0.00 C ATOM 441 C LYS A 29 11.955 2.123 0.848 1.00 0.00 C ATOM 442 O LYS A 29 11.718 3.248 0.407 1.00 0.00 O ATOM 443 CB LYS A 29 12.470 1.151 -1.401 1.00 0.00 C ATOM 444 CG LYS A 29 13.379 0.297 -2.272 1.00 0.00 C ATOM 445 CD LYS A 29 12.869 0.216 -3.704 1.00 0.00 C ATOM 446 CE LYS A 29 11.561 -0.560 -3.796 1.00 0.00 C ATOM 447 NZ LYS A 29 11.720 -1.977 -3.368 1.00 0.00 N ATOM 0 H LYS A 29 13.599 -0.515 1.119 1.00 0.00 H new ATOM 0 HA LYS A 29 13.888 1.477 0.167 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.446 0.793 -1.502 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.487 2.176 -1.771 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.386 0.714 -2.267 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.448 -0.707 -1.852 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.723 1.223 -4.095 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.621 -0.263 -4.331 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.808 -0.076 -3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.194 -0.530 -4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.895 -2.528 -3.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.582 -2.374 -3.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.795 -2.020 -2.332 1.00 0.00 H new ATOM 461 N SER A 30 11.460 1.648 1.992 1.00 0.00 N ATOM 462 CA SER A 30 10.610 2.415 2.903 1.00 0.00 C ATOM 463 C SER A 30 9.173 2.542 2.389 1.00 0.00 C ATOM 464 O SER A 30 8.359 3.261 2.973 1.00 0.00 O ATOM 465 CB SER A 30 11.216 3.791 3.185 1.00 0.00 C ATOM 466 OG SER A 30 12.546 3.659 3.665 1.00 0.00 O ATOM 0 H SER A 30 11.643 0.699 2.318 1.00 0.00 H new ATOM 0 HA SER A 30 10.563 1.860 3.840 1.00 0.00 H new ATOM 0 HB2 SER A 30 11.209 4.391 2.275 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.608 4.319 3.920 1.00 0.00 H new ATOM 0 HG SER A 30 12.921 4.548 3.839 1.00 0.00 H new ATOM 472 N LEU A 31 8.859 1.839 1.304 1.00 0.00 N ATOM 473 CA LEU A 31 7.495 1.770 0.807 1.00 0.00 C ATOM 474 C LEU A 31 6.667 0.814 1.655 1.00 0.00 C ATOM 475 O LEU A 31 7.203 0.077 2.479 1.00 0.00 O ATOM 476 CB LEU A 31 7.487 1.304 -0.654 1.00 0.00 C ATOM 477 CG LEU A 31 7.831 2.368 -1.701 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.718 3.395 -1.801 1.00 0.00 C ATOM 479 CD2 LEU A 31 9.150 3.059 -1.400 1.00 0.00 C ATOM 0 H LEU A 31 9.535 1.309 0.754 1.00 0.00 H new ATOM 0 HA LEU A 31 7.056 2.766 0.868 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.194 0.481 -0.756 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.499 0.905 -0.882 1.00 0.00 H new ATOM 0 HG LEU A 31 7.936 1.856 -2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.979 4.143 -2.549 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.791 2.900 -2.091 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.583 3.880 -0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.353 3.805 -2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.092 3.547 -0.427 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.953 2.322 -1.389 1.00 0.00 H new ATOM 491 N LYS A 32 5.359 0.842 1.465 1.00 0.00 N ATOM 492 CA LYS A 32 4.467 -0.090 2.136 1.00 0.00 C ATOM 493 C LYS A 32 3.499 -0.687 1.135 1.00 0.00 C ATOM 494 O LYS A 32 3.251 -0.109 0.081 1.00 0.00 O ATOM 495 CB LYS A 32 3.671 0.591 3.250 1.00 0.00 C ATOM 496 CG LYS A 32 4.462 0.901 4.507 1.00 0.00 C ATOM 497 CD LYS A 32 5.256 2.190 4.368 1.00 0.00 C ATOM 498 CE LYS A 32 6.162 2.421 5.563 1.00 0.00 C ATOM 499 NZ LYS A 32 7.010 3.628 5.388 1.00 0.00 N ATOM 0 H LYS A 32 4.888 1.504 0.848 1.00 0.00 H new ATOM 0 HA LYS A 32 5.083 -0.871 2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.255 1.521 2.862 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.829 -0.048 3.517 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.781 0.982 5.354 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.142 0.076 4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.855 2.152 3.458 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.570 3.031 4.263 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.556 2.530 6.463 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.798 1.548 5.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.685 3.695 6.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.531 3.559 4.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.408 4.476 5.374 1.00 0.00 H new ATOM 513 N CYS A 33 2.943 -1.834 1.465 1.00 0.00 N ATOM 514 CA CYS A 33 2.007 -2.483 0.577 1.00 0.00 C ATOM 515 C CYS A 33 0.596 -2.055 0.927 1.00 0.00 C ATOM 516 O CYS A 33 0.121 -2.305 2.032 1.00 0.00 O ATOM 517 CB CYS A 33 2.138 -4.001 0.669 1.00 0.00 C ATOM 518 SG CYS A 33 1.144 -4.894 -0.545 1.00 0.00 S ATOM 0 H CYS A 33 3.123 -2.332 2.337 1.00 0.00 H new ATOM 0 HA CYS A 33 2.230 -2.186 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.185 -4.274 0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.847 -4.321 1.669 1.00 0.00 H new ATOM 0 HG CYS A 33 1.839 -5.071 -1.629 1.00 0.00 H new ATOM 524 N CYS A 34 -0.053 -1.374 0.005 1.00 0.00 N ATOM 525 CA CYS A 34 -1.431 -0.970 0.194 1.00 0.00 C ATOM 526 C CYS A 34 -2.320 -1.763 -0.748 1.00 0.00 C ATOM 527 O CYS A 34 -2.004 -1.902 -1.934 1.00 0.00 O ATOM 528 CB CYS A 34 -1.584 0.529 -0.059 1.00 0.00 C ATOM 529 SG CYS A 34 -0.500 1.557 0.961 1.00 0.00 S ATOM 0 H CYS A 34 0.353 -1.088 -0.886 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.730 -1.172 1.223 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.379 0.733 -1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.619 0.815 0.125 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.179 2.554 1.447 1.00 0.00 H new ATOM 535 N ARG A 35 -3.411 -2.305 -0.227 1.00 0.00 N ATOM 536 CA ARG A 35 -4.325 -3.079 -1.053 1.00 0.00 C ATOM 537 C ARG A 35 -5.682 -2.400 -1.115 1.00 0.00 C ATOM 538 O ARG A 35 -6.141 -1.811 -0.127 1.00 0.00 O ATOM 539 CB ARG A 35 -4.449 -4.524 -0.539 1.00 0.00 C ATOM 540 CG ARG A 35 -5.409 -4.723 0.630 1.00 0.00 C ATOM 541 CD ARG A 35 -5.102 -6.021 1.368 1.00 0.00 C ATOM 542 NE ARG A 35 -6.218 -6.507 2.181 1.00 0.00 N ATOM 543 CZ ARG A 35 -6.537 -6.036 3.385 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.934 -4.958 3.869 1.00 0.00 N ATOM 545 NH2 ARG A 35 -7.469 -6.649 4.103 1.00 0.00 N ATOM 0 H ARG A 35 -3.683 -2.225 0.753 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.919 -3.126 -2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.772 -5.159 -1.364 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.460 -4.871 -0.238 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.331 -3.881 1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.436 -4.741 0.264 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.831 -6.787 0.642 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.234 -5.869 2.010 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.791 -7.259 1.799 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.219 -4.483 3.318 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.185 -4.605 4.792 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.937 -7.476 3.732 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.718 -6.293 5.026 1.00 0.00 H new ATOM 559 N THR A 36 -6.299 -2.464 -2.287 1.00 0.00 N ATOM 560 CA THR A 36 -7.584 -1.836 -2.514 1.00 0.00 C ATOM 561 C THR A 36 -8.712 -2.733 -2.015 1.00 0.00 C ATOM 562 O THR A 36 -8.932 -3.825 -2.543 1.00 0.00 O ATOM 563 CB THR A 36 -7.794 -1.532 -4.012 1.00 0.00 C ATOM 564 OG1 THR A 36 -6.585 -1.003 -4.580 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.922 -0.531 -4.207 1.00 0.00 C ATOM 0 H THR A 36 -5.922 -2.951 -3.100 1.00 0.00 H new ATOM 0 HA THR A 36 -7.597 -0.897 -1.960 1.00 0.00 H new ATOM 0 HB THR A 36 -8.059 -2.463 -4.514 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.726 -0.814 -5.531 1.00 0.00 H new ATOM 0 HG21 THR A 36 -9.052 -0.332 -5.271 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.846 -0.940 -3.799 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.678 0.398 -3.691 1.00 0.00 H new ATOM 573 N ILE A 37 -9.389 -2.274 -0.974 1.00 0.00 N ATOM 574 CA ILE A 37 -10.528 -2.969 -0.401 1.00 0.00 C ATOM 575 C ILE A 37 -11.669 -3.069 -1.400 1.00 0.00 C ATOM 576 O ILE A 37 -12.281 -2.065 -1.776 1.00 0.00 O ATOM 577 CB ILE A 37 -10.986 -2.242 0.867 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.878 -2.374 1.906 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.310 -2.800 1.380 1.00 0.00 C ATOM 580 CD1 ILE A 37 -10.064 -3.526 2.852 1.00 0.00 C ATOM 0 H ILE A 37 -9.160 -1.400 -0.500 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.224 -3.984 -0.145 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.165 -1.189 0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.924 -2.489 1.392 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.821 -1.450 2.481 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.607 -2.262 2.281 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.077 -2.678 0.615 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -12.193 -3.859 1.611 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -9.236 -3.553 3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.001 -3.404 3.395 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.090 -4.459 2.289 1.00 0.00 H new ATOM 592 N GLN A 38 -11.920 -4.283 -1.851 1.00 0.00 N ATOM 593 CA GLN A 38 -12.963 -4.528 -2.828 1.00 0.00 C ATOM 594 C GLN A 38 -14.107 -5.313 -2.199 1.00 0.00 C ATOM 595 O GLN A 38 -13.880 -6.349 -1.574 1.00 0.00 O ATOM 596 CB GLN A 38 -12.388 -5.275 -4.031 1.00 0.00 C ATOM 597 CG GLN A 38 -11.340 -4.473 -4.782 1.00 0.00 C ATOM 598 CD GLN A 38 -10.777 -5.210 -5.978 1.00 0.00 C ATOM 599 OE1 GLN A 38 -9.778 -5.921 -5.874 1.00 0.00 O ATOM 600 NE2 GLN A 38 -11.417 -5.047 -7.122 1.00 0.00 N ATOM 0 H GLN A 38 -11.414 -5.118 -1.555 1.00 0.00 H new ATOM 0 HA GLN A 38 -13.358 -3.572 -3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -11.947 -6.212 -3.692 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -13.198 -5.532 -4.713 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -11.780 -3.533 -5.115 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.527 -4.221 -4.102 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -12.242 -4.448 -7.164 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -11.087 -5.520 -7.963 1.00 0.00 H new ATOM 609 N PRO A 39 -15.348 -4.822 -2.345 1.00 0.00 N ATOM 610 CA PRO A 39 -16.533 -5.486 -1.796 1.00 0.00 C ATOM 611 C PRO A 39 -16.835 -6.809 -2.489 1.00 0.00 C ATOM 612 O PRO A 39 -17.061 -6.854 -3.701 1.00 0.00 O ATOM 613 CB PRO A 39 -17.669 -4.490 -2.056 1.00 0.00 C ATOM 614 CG PRO A 39 -17.001 -3.203 -2.391 1.00 0.00 C ATOM 615 CD PRO A 39 -15.699 -3.572 -3.033 1.00 0.00 C ATOM 0 HA PRO A 39 -16.396 -5.733 -0.743 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -18.306 -4.826 -2.874 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -18.307 -4.384 -1.178 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -17.615 -2.608 -3.067 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -16.839 -2.602 -1.496 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.803 -3.716 -4.108 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -14.942 -2.802 -2.887 1.00 0.00 H new ATOM 623 N SER A 40 -16.829 -7.883 -1.715 1.00 0.00 N ATOM 624 CA SER A 40 -17.144 -9.208 -2.225 1.00 0.00 C ATOM 625 C SER A 40 -17.704 -10.073 -1.099 1.00 0.00 C ATOM 626 O SER A 40 -18.174 -9.541 -0.089 1.00 0.00 O ATOM 627 CB SER A 40 -15.892 -9.852 -2.828 1.00 0.00 C ATOM 628 OG SER A 40 -15.367 -9.052 -3.873 1.00 0.00 O ATOM 0 H SER A 40 -16.607 -7.861 -0.720 1.00 0.00 H new ATOM 0 HA SER A 40 -17.897 -9.122 -3.009 1.00 0.00 H new ATOM 0 HB2 SER A 40 -15.138 -9.986 -2.053 1.00 0.00 H new ATOM 0 HB3 SER A 40 -16.136 -10.843 -3.210 1.00 0.00 H new ATOM 0 HG SER A 40 -14.567 -9.481 -4.243 1.00 0.00 H new ATOM 634 N GLY A 41 -17.667 -11.390 -1.271 1.00 0.00 N ATOM 635 CA GLY A 41 -18.121 -12.284 -0.225 1.00 0.00 C ATOM 636 C GLY A 41 -17.306 -12.131 1.043 1.00 0.00 C ATOM 637 O GLY A 41 -16.082 -12.274 1.016 1.00 0.00 O ATOM 0 H GLY A 41 -17.331 -11.853 -2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -19.171 -12.085 -0.008 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.057 -13.314 -0.575 1.00 0.00 H new ATOM 641 N SER A 42 -17.987 -11.832 2.146 1.00 0.00 N ATOM 642 CA SER A 42 -17.331 -11.574 3.423 1.00 0.00 C ATOM 643 C SER A 42 -16.437 -10.343 3.302 1.00 0.00 C ATOM 644 O SER A 42 -16.772 -9.378 2.611 1.00 0.00 O ATOM 645 CB SER A 42 -16.501 -12.792 3.867 1.00 0.00 C ATOM 646 OG SER A 42 -16.178 -12.725 5.248 1.00 0.00 O ATOM 0 H SER A 42 -19.004 -11.762 2.179 1.00 0.00 H new ATOM 0 HA SER A 42 -18.096 -11.391 4.178 1.00 0.00 H new ATOM 0 HB2 SER A 42 -17.059 -13.707 3.667 1.00 0.00 H new ATOM 0 HB3 SER A 42 -15.584 -12.843 3.280 1.00 0.00 H new ATOM 0 HG SER A 42 -15.652 -13.513 5.500 1.00 0.00 H new ATOM 652 N ILE A 43 -15.319 -10.375 4.002 1.00 0.00 N ATOM 653 CA ILE A 43 -14.320 -9.326 3.918 1.00 0.00 C ATOM 654 C ILE A 43 -13.435 -9.510 2.688 1.00 0.00 C ATOM 655 O ILE A 43 -13.617 -10.444 1.905 1.00 0.00 O ATOM 656 CB ILE A 43 -13.420 -9.323 5.166 1.00 0.00 C ATOM 657 CG1 ILE A 43 -12.967 -10.753 5.480 1.00 0.00 C ATOM 658 CG2 ILE A 43 -14.157 -8.718 6.352 1.00 0.00 C ATOM 659 CD1 ILE A 43 -11.700 -10.824 6.304 1.00 0.00 C ATOM 0 H ILE A 43 -15.077 -11.129 4.645 1.00 0.00 H new ATOM 0 HA ILE A 43 -14.856 -8.379 3.847 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.540 -8.711 4.969 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -13.766 -11.269 6.013 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -12.811 -11.289 4.544 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -13.506 -8.724 7.226 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -14.442 -7.692 6.118 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -15.052 -9.304 6.562 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -11.442 -11.867 6.486 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -10.887 -10.338 5.764 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -11.857 -10.318 7.256 1.00 0.00 H new ATOM 671 N ILE A 44 -12.477 -8.616 2.534 1.00 0.00 N ATOM 672 CA ILE A 44 -11.482 -8.730 1.482 1.00 0.00 C ATOM 673 C ILE A 44 -10.469 -9.820 1.846 1.00 0.00 C ATOM 674 O ILE A 44 -9.876 -9.796 2.928 1.00 0.00 O ATOM 675 CB ILE A 44 -10.769 -7.373 1.258 1.00 0.00 C ATOM 676 CG1 ILE A 44 -9.605 -7.491 0.269 1.00 0.00 C ATOM 677 CG2 ILE A 44 -10.279 -6.820 2.583 1.00 0.00 C ATOM 678 CD1 ILE A 44 -9.001 -6.151 -0.119 1.00 0.00 C ATOM 0 H ILE A 44 -12.366 -7.795 3.129 1.00 0.00 H new ATOM 0 HA ILE A 44 -11.979 -9.006 0.552 1.00 0.00 H new ATOM 0 HB ILE A 44 -11.495 -6.686 0.823 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.828 -8.117 0.707 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -9.953 -7.998 -0.631 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -9.779 -5.866 2.416 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -11.127 -6.673 3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -9.578 -7.523 3.034 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -8.183 -6.310 -0.821 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -9.765 -5.529 -0.587 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -8.622 -5.651 0.772 1.00 0.00 H new ATOM 690 N ASP A 45 -10.306 -10.792 0.962 1.00 0.00 N ATOM 691 CA ASP A 45 -9.403 -11.906 1.216 1.00 0.00 C ATOM 692 C ASP A 45 -8.051 -11.653 0.563 1.00 0.00 C ATOM 693 O ASP A 45 -7.034 -11.657 1.286 1.00 0.00 O ATOM 694 CB ASP A 45 -10.005 -13.235 0.728 1.00 0.00 C ATOM 695 CG ASP A 45 -10.212 -13.289 -0.773 1.00 0.00 C ATOM 696 OD1 ASP A 45 -11.104 -12.581 -1.282 1.00 0.00 O ATOM 697 OD2 ASP A 45 -9.484 -14.047 -1.455 1.00 0.00 O ATOM 698 OXT ASP A 45 -8.009 -11.411 -0.660 1.00 0.00 O ATOM 0 H ASP A 45 -10.786 -10.833 0.063 1.00 0.00 H new ATOM 0 HA ASP A 45 -9.259 -11.985 2.294 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.349 -14.053 1.026 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -10.962 -13.396 1.225 1.00 0.00 H new TER 703 ASP A 45