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 -76:sc= 0.122! USER MOD Set 1.2: A 34 CYS SG : rot -127:sc= 0.145! USER MOD Set 2.1: A 15 ASN : amide:sc= 0.732 K(o=2.2,f=-4.6) USER MOD Set 2.2: A 32 LYS NZ :NH3+ 156:sc= 1.51 (180deg=0.958) USER MOD Set 3.1: A 6 CYS SG : rot 172:sc= -5.78! USER MOD Set 3.2: A 13 CYS SG : rot 180:sc= 1.17 USER MOD Set 3.3: A 27 CYS SG : rot -156:sc= 2.23 USER MOD Set 3.4: A 33 CYS SG : rot 6:sc= -1.02! USER MOD Single : A 1 PHE N :NH3+ -169:sc= -0.0484 (180deg=-0.17) USER MOD Single : A 5 LYS NZ :NH3+ 170:sc=-0.00995 (180deg=-0.13) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc=-0.00839 (180deg=-0.165) USER MOD Single : A 10 LYS NZ :NH3+ 171:sc=-0.00846 (180deg=-0.099) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00483 USER MOD Single : A 14 LYS NZ :NH3+ -136:sc= 1 (180deg=-0.643!) USER MOD Single : A 16 ASN : amide:sc= -0.0168 X(o=-0.017,f=-0.053) USER MOD Single : A 19 LYS NZ :NH3+ 159:sc= -0.084 (180deg=-0.474) USER MOD Single : A 20 ASN : amide:sc= 0.533 K(o=0.53,f=-1.5!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 40 SER OG : rot -68:sc= 0.541 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 10.285 -11.077 -3.037 1.00 0.00 N ATOM 2 CA PHE A 1 9.250 -12.073 -3.386 1.00 0.00 C ATOM 3 C PHE A 1 8.077 -12.009 -2.415 1.00 0.00 C ATOM 4 O PHE A 1 6.943 -12.317 -2.788 1.00 0.00 O ATOM 5 CB PHE A 1 9.836 -13.488 -3.389 1.00 0.00 C ATOM 6 CG PHE A 1 10.970 -13.671 -4.359 1.00 0.00 C ATOM 7 CD1 PHE A 1 10.743 -13.641 -5.725 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.261 -13.879 -3.902 1.00 0.00 C ATOM 9 CE1 PHE A 1 11.784 -13.809 -6.618 1.00 0.00 C ATOM 10 CE2 PHE A 1 13.305 -14.047 -4.791 1.00 0.00 C ATOM 11 CZ PHE A 1 13.067 -14.015 -6.149 1.00 0.00 C ATOM 0 H1 PHE A 1 10.978 -11.011 -3.810 1.00 0.00 H new ATOM 0 H2 PHE A 1 9.839 -10.149 -2.892 1.00 0.00 H new ATOM 0 H3 PHE A 1 10.768 -11.370 -2.164 1.00 0.00 H new ATOM 0 HA PHE A 1 8.890 -11.834 -4.387 1.00 0.00 H new ATOM 0 HB2 PHE A 1 10.186 -13.729 -2.385 1.00 0.00 H new ATOM 0 HB3 PHE A 1 9.045 -14.199 -3.630 1.00 0.00 H new ATOM 0 HD1 PHE A 1 9.741 -13.485 -6.096 1.00 0.00 H new ATOM 0 HD2 PHE A 1 12.453 -13.910 -2.840 1.00 0.00 H new ATOM 0 HE1 PHE A 1 11.595 -13.779 -7.681 1.00 0.00 H new ATOM 0 HE2 PHE A 1 14.308 -14.203 -4.422 1.00 0.00 H new ATOM 0 HZ PHE A 1 13.882 -14.151 -6.844 1.00 0.00 H new ATOM 21 N PHE A 2 8.342 -11.593 -1.176 1.00 0.00 N ATOM 22 CA PHE A 2 7.299 -11.513 -0.157 1.00 0.00 C ATOM 23 C PHE A 2 6.167 -10.600 -0.612 1.00 0.00 C ATOM 24 O PHE A 2 5.018 -11.028 -0.747 1.00 0.00 O ATOM 25 CB PHE A 2 7.865 -11.003 1.170 1.00 0.00 C ATOM 26 CG PHE A 2 8.911 -11.894 1.778 1.00 0.00 C ATOM 27 CD1 PHE A 2 8.622 -13.211 2.093 1.00 0.00 C ATOM 28 CD2 PHE A 2 10.180 -11.410 2.045 1.00 0.00 C ATOM 29 CE1 PHE A 2 9.579 -14.028 2.662 1.00 0.00 C ATOM 30 CE2 PHE A 2 11.143 -12.222 2.615 1.00 0.00 C ATOM 31 CZ PHE A 2 10.841 -13.534 2.921 1.00 0.00 C ATOM 0 H PHE A 2 9.267 -11.307 -0.856 1.00 0.00 H new ATOM 0 HA PHE A 2 6.908 -12.519 -0.009 1.00 0.00 H new ATOM 0 HB2 PHE A 2 8.294 -10.013 1.012 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.046 -10.886 1.880 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.636 -13.604 1.891 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.421 -10.385 1.805 1.00 0.00 H new ATOM 0 HE1 PHE A 2 9.340 -15.053 2.904 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.129 -11.831 2.820 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.592 -14.173 3.363 1.00 0.00 H new ATOM 41 N ASP A 3 6.487 -9.341 -0.870 1.00 0.00 N ATOM 42 CA ASP A 3 5.468 -8.384 -1.269 1.00 0.00 C ATOM 43 C ASP A 3 5.176 -8.468 -2.751 1.00 0.00 C ATOM 44 O ASP A 3 4.312 -7.760 -3.269 1.00 0.00 O ATOM 45 CB ASP A 3 5.840 -6.961 -0.887 1.00 0.00 C ATOM 46 CG ASP A 3 7.152 -6.505 -1.501 1.00 0.00 C ATOM 47 OD1 ASP A 3 8.207 -7.103 -1.189 1.00 0.00 O ATOM 48 OD2 ASP A 3 7.139 -5.556 -2.313 1.00 0.00 O ATOM 0 H ASP A 3 7.432 -8.962 -0.811 1.00 0.00 H new ATOM 0 HA ASP A 3 4.563 -8.652 -0.723 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.044 -6.286 -1.202 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.909 -6.888 0.198 1.00 0.00 H new ATOM 53 N GLU A 4 5.887 -9.338 -3.428 1.00 0.00 N ATOM 54 CA GLU A 4 5.561 -9.671 -4.799 1.00 0.00 C ATOM 55 C GLU A 4 4.254 -10.444 -4.796 1.00 0.00 C ATOM 56 O GLU A 4 3.360 -10.208 -5.613 1.00 0.00 O ATOM 57 CB GLU A 4 6.680 -10.499 -5.423 1.00 0.00 C ATOM 58 CG GLU A 4 6.422 -10.895 -6.861 1.00 0.00 C ATOM 59 CD GLU A 4 7.589 -11.641 -7.458 1.00 0.00 C ATOM 60 OE1 GLU A 4 8.567 -10.983 -7.869 1.00 0.00 O ATOM 61 OE2 GLU A 4 7.541 -12.886 -7.507 1.00 0.00 O ATOM 0 H GLU A 4 6.698 -9.831 -3.053 1.00 0.00 H new ATOM 0 HA GLU A 4 5.453 -8.764 -5.394 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.609 -9.931 -5.374 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.826 -11.401 -4.829 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.529 -11.518 -6.911 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.221 -10.002 -7.453 1.00 0.00 H new ATOM 68 N LYS A 5 4.139 -11.347 -3.831 1.00 0.00 N ATOM 69 CA LYS A 5 2.904 -12.066 -3.615 1.00 0.00 C ATOM 70 C LYS A 5 1.871 -11.138 -2.985 1.00 0.00 C ATOM 71 O LYS A 5 0.672 -11.314 -3.182 1.00 0.00 O ATOM 72 CB LYS A 5 3.143 -13.294 -2.735 1.00 0.00 C ATOM 73 CG LYS A 5 1.946 -14.232 -2.652 1.00 0.00 C ATOM 74 CD LYS A 5 1.540 -14.758 -4.023 1.00 0.00 C ATOM 75 CE LYS A 5 2.622 -15.631 -4.646 1.00 0.00 C ATOM 76 NZ LYS A 5 2.851 -16.878 -3.870 1.00 0.00 N ATOM 0 H LYS A 5 4.891 -11.595 -3.188 1.00 0.00 H new ATOM 0 HA LYS A 5 2.523 -12.413 -4.575 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.999 -13.846 -3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.405 -12.964 -1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.186 -15.070 -1.998 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.104 -13.707 -2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.619 -15.333 -3.932 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.327 -13.918 -4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.337 -15.887 -5.667 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.552 -15.066 -4.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 3.466 -17.517 -4.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.307 -16.645 -2.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.940 -17.346 -3.688 1.00 0.00 H new ATOM 90 N CYS A 6 2.338 -10.130 -2.244 1.00 0.00 N ATOM 91 CA CYS A 6 1.435 -9.121 -1.706 1.00 0.00 C ATOM 92 C CYS A 6 0.785 -8.364 -2.863 1.00 0.00 C ATOM 93 O CYS A 6 -0.419 -8.112 -2.863 1.00 0.00 O ATOM 94 CB CYS A 6 2.176 -8.146 -0.778 1.00 0.00 C ATOM 95 SG CYS A 6 1.092 -7.205 0.309 1.00 0.00 S ATOM 0 H CYS A 6 3.321 -9.995 -2.008 1.00 0.00 H new ATOM 0 HA CYS A 6 0.667 -9.618 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.886 -8.707 -0.170 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.756 -7.452 -1.386 1.00 0.00 H new ATOM 0 HG CYS A 6 1.808 -6.533 1.161 1.00 0.00 H new ATOM 101 N ASN A 7 1.591 -8.044 -3.872 1.00 0.00 N ATOM 102 CA ASN A 7 1.099 -7.374 -5.070 1.00 0.00 C ATOM 103 C ASN A 7 0.056 -8.239 -5.774 1.00 0.00 C ATOM 104 O ASN A 7 -0.886 -7.727 -6.379 1.00 0.00 O ATOM 105 CB ASN A 7 2.256 -7.053 -6.011 1.00 0.00 C ATOM 106 CG ASN A 7 1.824 -6.259 -7.233 1.00 0.00 C ATOM 107 OD1 ASN A 7 1.741 -5.031 -7.190 1.00 0.00 O ATOM 108 ND2 ASN A 7 1.580 -6.949 -8.338 1.00 0.00 N ATOM 0 H ASN A 7 2.592 -8.239 -3.882 1.00 0.00 H new ATOM 0 HA ASN A 7 0.625 -6.438 -4.776 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.014 -6.489 -5.467 1.00 0.00 H new ATOM 0 HB3 ASN A 7 2.723 -7.983 -6.335 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.312 -6.463 -9.194 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.660 -7.966 -8.332 1.00 0.00 H new ATOM 115 N LYS A 8 0.223 -9.555 -5.681 1.00 0.00 N ATOM 116 CA LYS A 8 -0.770 -10.489 -6.203 1.00 0.00 C ATOM 117 C LYS A 8 -2.051 -10.421 -5.366 1.00 0.00 C ATOM 118 O LYS A 8 -3.157 -10.494 -5.899 1.00 0.00 O ATOM 119 CB LYS A 8 -0.213 -11.916 -6.217 1.00 0.00 C ATOM 120 CG LYS A 8 -1.150 -12.937 -6.844 1.00 0.00 C ATOM 121 CD LYS A 8 -1.488 -12.575 -8.285 1.00 0.00 C ATOM 122 CE LYS A 8 -2.376 -13.626 -8.935 1.00 0.00 C ATOM 123 NZ LYS A 8 -1.680 -14.932 -9.075 1.00 0.00 N ATOM 0 H LYS A 8 1.034 -9.998 -5.250 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.008 -10.206 -7.228 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.731 -11.922 -6.761 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.007 -12.220 -5.194 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.687 -13.923 -6.815 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.067 -12.998 -6.258 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.991 -11.608 -8.309 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.568 -12.470 -8.860 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.278 -13.758 -8.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.692 -13.276 -9.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.233 -15.555 -9.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.737 -14.781 -9.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.582 -15.375 -8.139 1.00 0.00 H new ATOM 137 N LEU A 9 -1.890 -10.260 -4.053 1.00 0.00 N ATOM 138 CA LEU A 9 -3.024 -10.043 -3.152 1.00 0.00 C ATOM 139 C LEU A 9 -3.447 -8.575 -3.179 1.00 0.00 C ATOM 140 O LEU A 9 -4.196 -8.104 -2.318 1.00 0.00 O ATOM 141 CB LEU A 9 -2.684 -10.475 -1.718 1.00 0.00 C ATOM 142 CG LEU A 9 -2.877 -11.967 -1.396 1.00 0.00 C ATOM 143 CD1 LEU A 9 -4.330 -12.377 -1.596 1.00 0.00 C ATOM 144 CD2 LEU A 9 -1.957 -12.837 -2.241 1.00 0.00 C ATOM 0 H LEU A 9 -0.983 -10.276 -3.587 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.855 -10.657 -3.500 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.645 -10.213 -1.518 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.298 -9.894 -1.030 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.615 -12.118 -0.349 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.445 -13.436 -1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.968 -11.789 -0.936 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.619 -12.200 -2.632 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.117 -13.886 -1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.175 -12.679 -3.297 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.919 -12.570 -2.041 1.00 0.00 H new ATOM 156 N LYS A 10 -2.913 -7.863 -4.169 1.00 0.00 N ATOM 157 CA LYS A 10 -3.338 -6.509 -4.520 1.00 0.00 C ATOM 158 C LYS A 10 -2.877 -5.493 -3.486 1.00 0.00 C ATOM 159 O LYS A 10 -3.513 -4.461 -3.279 1.00 0.00 O ATOM 160 CB LYS A 10 -4.859 -6.445 -4.707 1.00 0.00 C ATOM 161 CG LYS A 10 -5.378 -7.446 -5.730 1.00 0.00 C ATOM 162 CD LYS A 10 -4.779 -7.202 -7.107 1.00 0.00 C ATOM 163 CE LYS A 10 -5.189 -8.281 -8.096 1.00 0.00 C ATOM 164 NZ LYS A 10 -6.663 -8.360 -8.259 1.00 0.00 N ATOM 0 H LYS A 10 -2.160 -8.216 -4.760 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.865 -6.252 -5.468 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.345 -6.629 -3.749 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.139 -5.439 -5.018 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.139 -8.458 -5.403 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.464 -7.378 -5.788 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.100 -6.228 -7.477 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.692 -7.171 -7.031 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.728 -8.079 -9.063 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.810 -9.245 -7.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.891 -8.998 -9.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.090 -8.726 -7.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.041 -7.412 -8.459 1.00 0.00 H new ATOM 178 N GLY A 11 -1.759 -5.795 -2.846 1.00 0.00 N ATOM 179 CA GLY A 11 -1.128 -4.845 -1.960 1.00 0.00 C ATOM 180 C GLY A 11 0.065 -4.198 -2.613 1.00 0.00 C ATOM 181 O GLY A 11 1.202 -4.639 -2.452 1.00 0.00 O ATOM 0 H GLY A 11 -1.275 -6.689 -2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.848 -4.079 -1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.816 -5.349 -1.045 1.00 0.00 H new ATOM 185 N THR A 12 -0.213 -3.160 -3.365 1.00 0.00 N ATOM 186 CA THR A 12 0.807 -2.438 -4.109 1.00 0.00 C ATOM 187 C THR A 12 1.702 -1.635 -3.178 1.00 0.00 C ATOM 188 O THR A 12 1.240 -1.114 -2.159 1.00 0.00 O ATOM 189 CB THR A 12 0.163 -1.492 -5.131 1.00 0.00 C ATOM 190 OG1 THR A 12 -0.919 -0.781 -4.513 1.00 0.00 O ATOM 191 CG2 THR A 12 -0.340 -2.266 -6.338 1.00 0.00 C ATOM 0 H THR A 12 -1.155 -2.786 -3.483 1.00 0.00 H new ATOM 0 HA THR A 12 1.414 -3.177 -4.631 1.00 0.00 H new ATOM 0 HB THR A 12 0.914 -0.780 -5.473 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.328 -0.176 -5.166 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.793 -1.576 -7.050 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.495 -2.782 -6.813 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.083 -2.996 -6.018 1.00 0.00 H new ATOM 199 N CYS A 13 2.977 -1.529 -3.530 1.00 0.00 N ATOM 200 CA CYS A 13 3.921 -0.805 -2.699 1.00 0.00 C ATOM 201 C CYS A 13 3.815 0.688 -2.950 1.00 0.00 C ATOM 202 O CYS A 13 4.348 1.209 -3.930 1.00 0.00 O ATOM 203 CB CYS A 13 5.353 -1.273 -2.948 1.00 0.00 C ATOM 204 SG CYS A 13 5.491 -3.046 -3.255 1.00 0.00 S ATOM 0 H CYS A 13 3.375 -1.932 -4.378 1.00 0.00 H new ATOM 0 HA CYS A 13 3.670 -1.011 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.760 -0.732 -3.803 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.966 -1.013 -2.085 1.00 0.00 H new ATOM 0 HG CYS A 13 6.737 -3.356 -3.458 1.00 0.00 H new ATOM 210 N LYS A 14 3.104 1.358 -2.069 1.00 0.00 N ATOM 211 CA LYS A 14 3.006 2.802 -2.091 1.00 0.00 C ATOM 212 C LYS A 14 3.206 3.328 -0.681 1.00 0.00 C ATOM 213 O LYS A 14 3.120 2.568 0.287 1.00 0.00 O ATOM 214 CB LYS A 14 1.669 3.261 -2.671 1.00 0.00 C ATOM 215 CG LYS A 14 0.457 2.724 -1.940 1.00 0.00 C ATOM 216 CD LYS A 14 -0.832 3.254 -2.546 1.00 0.00 C ATOM 217 CE LYS A 14 -1.009 2.783 -3.984 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.303 3.230 -4.561 1.00 0.00 N ATOM 0 H LYS A 14 2.577 0.916 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 14 3.783 3.205 -2.740 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.635 4.350 -2.657 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.615 2.954 -3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.459 1.635 -1.979 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.510 3.005 -0.888 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.680 2.923 -1.947 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.828 4.344 -2.517 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.190 3.164 -4.594 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.953 1.695 -4.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.742 2.443 -5.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.937 3.537 -3.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.137 4.024 -5.212 1.00 0.00 H new ATOM 232 N ASN A 15 3.491 4.607 -0.565 1.00 0.00 N ATOM 233 CA ASN A 15 3.821 5.199 0.720 1.00 0.00 C ATOM 234 C ASN A 15 2.564 5.513 1.506 1.00 0.00 C ATOM 235 O ASN A 15 2.465 5.212 2.695 1.00 0.00 O ATOM 236 CB ASN A 15 4.623 6.473 0.507 1.00 0.00 C ATOM 237 CG ASN A 15 5.287 6.967 1.779 1.00 0.00 C ATOM 238 OD1 ASN A 15 5.617 6.183 2.669 1.00 0.00 O ATOM 239 ND2 ASN A 15 5.498 8.269 1.869 1.00 0.00 N ATOM 0 H ASN A 15 3.502 5.262 -1.347 1.00 0.00 H new ATOM 0 HA ASN A 15 4.415 4.483 1.288 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.386 6.295 -0.251 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.965 7.251 0.120 1.00 0.00 H new ATOM 0 HD21 ASN A 15 5.949 8.656 2.698 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.210 8.886 1.110 1.00 0.00 H new ATOM 246 N ASN A 16 1.607 6.125 0.833 1.00 0.00 N ATOM 247 CA ASN A 16 0.346 6.484 1.468 1.00 0.00 C ATOM 248 C ASN A 16 -0.807 5.740 0.813 1.00 0.00 C ATOM 249 O ASN A 16 -0.821 5.540 -0.401 1.00 0.00 O ATOM 250 CB ASN A 16 0.112 7.998 1.394 1.00 0.00 C ATOM 251 CG ASN A 16 -0.237 8.481 -0.001 1.00 0.00 C ATOM 252 OD1 ASN A 16 -1.411 8.583 -0.362 1.00 0.00 O ATOM 253 ND2 ASN A 16 0.776 8.778 -0.795 1.00 0.00 N ATOM 0 H ASN A 16 1.675 6.385 -0.151 1.00 0.00 H new ATOM 0 HA ASN A 16 0.398 6.196 2.518 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.693 8.269 2.077 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.008 8.515 1.737 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.600 9.105 -1.745 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.734 8.680 -0.458 1.00 0.00 H new ATOM 260 N CYS A 17 -1.768 5.326 1.622 1.00 0.00 N ATOM 261 CA CYS A 17 -2.904 4.568 1.130 1.00 0.00 C ATOM 262 C CYS A 17 -3.908 5.490 0.448 1.00 0.00 C ATOM 263 O CYS A 17 -4.256 6.550 0.973 1.00 0.00 O ATOM 264 CB CYS A 17 -3.572 3.815 2.281 1.00 0.00 C ATOM 265 SG CYS A 17 -2.416 2.871 3.302 1.00 0.00 S ATOM 0 H CYS A 17 -1.783 5.504 2.626 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.548 3.845 0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.100 4.529 2.912 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.320 3.136 1.873 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.057 1.794 2.669 1.00 0.00 H new ATOM 271 N GLY A 18 -4.349 5.083 -0.731 1.00 0.00 N ATOM 272 CA GLY A 18 -5.311 5.848 -1.493 1.00 0.00 C ATOM 273 C GLY A 18 -6.728 5.377 -1.251 1.00 0.00 C ATOM 274 O GLY A 18 -7.025 4.807 -0.197 1.00 0.00 O ATOM 0 H GLY A 18 -4.050 4.218 -1.181 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.229 6.902 -1.227 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.079 5.768 -2.555 1.00 0.00 H new ATOM 278 N LYS A 19 -7.604 5.644 -2.213 1.00 0.00 N ATOM 279 CA LYS A 19 -9.011 5.271 -2.113 1.00 0.00 C ATOM 280 C LYS A 19 -9.173 3.786 -1.784 1.00 0.00 C ATOM 281 O LYS A 19 -8.582 2.922 -2.436 1.00 0.00 O ATOM 282 CB LYS A 19 -9.761 5.626 -3.416 1.00 0.00 C ATOM 283 CG LYS A 19 -9.615 4.625 -4.569 1.00 0.00 C ATOM 284 CD LYS A 19 -8.164 4.394 -4.981 1.00 0.00 C ATOM 285 CE LYS A 19 -8.070 3.589 -6.266 1.00 0.00 C ATOM 286 NZ LYS A 19 -8.703 4.293 -7.414 1.00 0.00 N ATOM 0 H LYS A 19 -7.361 6.123 -3.080 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.449 5.841 -1.294 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.821 5.732 -3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.411 6.599 -3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.059 3.674 -4.275 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.178 4.987 -5.430 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.666 5.354 -5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.637 3.870 -4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.023 3.392 -6.495 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.552 2.622 -6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.325 3.913 -8.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.733 4.149 -7.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.494 5.310 -7.355 1.00 0.00 H new ATOM 300 N ASN A 20 -9.947 3.508 -0.744 1.00 0.00 N ATOM 301 CA ASN A 20 -10.246 2.135 -0.335 1.00 0.00 C ATOM 302 C ASN A 20 -8.980 1.333 -0.057 1.00 0.00 C ATOM 303 O ASN A 20 -8.973 0.127 -0.227 1.00 0.00 O ATOM 304 CB ASN A 20 -11.055 1.402 -1.416 1.00 0.00 C ATOM 305 CG ASN A 20 -12.476 1.908 -1.565 1.00 0.00 C ATOM 306 OD1 ASN A 20 -12.762 3.089 -1.365 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.378 1.011 -1.928 1.00 0.00 N ATOM 0 H ASN A 20 -10.385 4.221 -0.160 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.829 2.210 0.583 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.541 1.503 -2.372 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.081 0.338 -1.179 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.352 1.288 -2.052 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.100 0.042 -2.084 1.00 0.00 H new ATOM 314 N GLU A 21 -7.907 1.980 0.357 1.00 0.00 N ATOM 315 CA GLU A 21 -6.660 1.258 0.567 1.00 0.00 C ATOM 316 C GLU A 21 -6.257 1.228 2.030 1.00 0.00 C ATOM 317 O GLU A 21 -6.450 2.198 2.767 1.00 0.00 O ATOM 318 CB GLU A 21 -5.541 1.857 -0.288 1.00 0.00 C ATOM 319 CG GLU A 21 -5.715 1.582 -1.774 1.00 0.00 C ATOM 320 CD GLU A 21 -4.558 2.071 -2.614 1.00 0.00 C ATOM 321 OE1 GLU A 21 -4.468 3.286 -2.876 1.00 0.00 O ATOM 322 OE2 GLU A 21 -3.736 1.237 -3.035 1.00 0.00 O ATOM 0 H GLU A 21 -7.869 2.981 0.552 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.827 0.227 0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.504 2.934 -0.126 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.584 1.452 0.041 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.837 0.509 -1.926 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.632 2.059 -2.119 1.00 0.00 H new ATOM 329 N GLU A 22 -5.704 0.094 2.440 1.00 0.00 N ATOM 330 CA GLU A 22 -5.241 -0.091 3.808 1.00 0.00 C ATOM 331 C GLU A 22 -3.772 -0.502 3.825 1.00 0.00 C ATOM 332 O GLU A 22 -3.266 -1.062 2.850 1.00 0.00 O ATOM 333 CB GLU A 22 -6.082 -1.158 4.517 1.00 0.00 C ATOM 334 CG GLU A 22 -6.009 -2.526 3.855 1.00 0.00 C ATOM 335 CD GLU A 22 -6.645 -3.615 4.692 1.00 0.00 C ATOM 336 OE1 GLU A 22 -7.873 -3.809 4.595 1.00 0.00 O ATOM 337 OE2 GLU A 22 -5.920 -4.290 5.453 1.00 0.00 O ATOM 0 H GLU A 22 -5.565 -0.718 1.838 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.350 0.857 4.335 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.748 -1.245 5.551 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.122 -0.831 4.544 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.505 -2.483 2.885 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.965 -2.780 3.668 1.00 0.00 H new ATOM 344 N LEU A 23 -3.098 -0.222 4.934 1.00 0.00 N ATOM 345 CA LEU A 23 -1.703 -0.607 5.105 1.00 0.00 C ATOM 346 C LEU A 23 -1.645 -2.006 5.694 1.00 0.00 C ATOM 347 O LEU A 23 -2.084 -2.233 6.822 1.00 0.00 O ATOM 348 CB LEU A 23 -0.986 0.381 6.027 1.00 0.00 C ATOM 349 CG LEU A 23 0.458 0.719 5.641 1.00 0.00 C ATOM 350 CD1 LEU A 23 0.531 1.087 4.176 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.979 1.861 6.496 1.00 0.00 C ATOM 0 H LEU A 23 -3.498 0.273 5.732 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.203 -0.595 4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.561 1.306 6.056 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.987 -0.027 7.038 1.00 0.00 H new ATOM 0 HG LEU A 23 1.082 -0.158 5.815 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.561 1.325 3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.187 0.247 3.572 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.102 1.954 3.987 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.006 2.090 6.211 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.355 2.742 6.345 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.950 1.571 7.546 1.00 0.00 H new ATOM 363 N ILE A 24 -1.120 -2.946 4.929 1.00 0.00 N ATOM 364 CA ILE A 24 -1.186 -4.349 5.317 1.00 0.00 C ATOM 365 C ILE A 24 0.200 -4.924 5.598 1.00 0.00 C ATOM 366 O ILE A 24 0.328 -5.935 6.283 1.00 0.00 O ATOM 367 CB ILE A 24 -1.912 -5.192 4.234 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.954 -5.676 3.144 1.00 0.00 C ATOM 369 CG2 ILE A 24 -3.018 -4.363 3.610 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.611 -7.148 3.247 1.00 0.00 C ATOM 0 H ILE A 24 -0.647 -2.769 4.043 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.762 -4.400 6.241 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.328 -6.074 4.721 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.400 -5.483 2.168 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -0.034 -5.093 3.195 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.529 -4.953 2.849 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.731 -4.068 4.380 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.590 -3.472 3.151 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.072 -7.420 2.442 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.136 -7.344 4.208 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.522 -7.741 3.165 1.00 0.00 H new ATOM 382 N ALA A 25 1.238 -4.280 5.079 1.00 0.00 N ATOM 383 CA ALA A 25 2.598 -4.773 5.262 1.00 0.00 C ATOM 384 C ALA A 25 3.614 -3.716 4.892 1.00 0.00 C ATOM 385 O ALA A 25 3.287 -2.715 4.254 1.00 0.00 O ATOM 386 CB ALA A 25 2.828 -6.034 4.440 1.00 0.00 C ATOM 0 H ALA A 25 1.166 -3.422 4.532 1.00 0.00 H new ATOM 0 HA ALA A 25 2.725 -5.015 6.317 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.849 -6.385 4.591 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.128 -6.807 4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.673 -5.813 3.384 1.00 0.00 H new ATOM 392 N LEU A 26 4.840 -3.951 5.307 1.00 0.00 N ATOM 393 CA LEU A 26 5.935 -3.040 5.059 1.00 0.00 C ATOM 394 C LEU A 26 6.794 -3.561 3.915 1.00 0.00 C ATOM 395 O LEU A 26 7.044 -4.763 3.813 1.00 0.00 O ATOM 396 CB LEU A 26 6.791 -2.889 6.324 1.00 0.00 C ATOM 397 CG LEU A 26 6.224 -1.997 7.440 1.00 0.00 C ATOM 398 CD1 LEU A 26 5.890 -0.612 6.913 1.00 0.00 C ATOM 399 CD2 LEU A 26 5.003 -2.633 8.089 1.00 0.00 C ATOM 0 H LEU A 26 5.106 -4.786 5.830 1.00 0.00 H new ATOM 0 HA LEU A 26 5.529 -2.066 4.787 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.964 -3.882 6.738 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.763 -2.491 6.032 1.00 0.00 H new ATOM 0 HG LEU A 26 6.995 -1.895 8.203 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.491 -0.001 7.723 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.792 -0.146 6.518 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.147 -0.694 6.120 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.626 -1.978 8.874 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.228 -2.783 7.337 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.280 -3.595 8.521 1.00 0.00 H new ATOM 411 N CYS A 27 7.226 -2.662 3.052 1.00 0.00 N ATOM 412 CA CYS A 27 8.104 -3.019 1.954 1.00 0.00 C ATOM 413 C CYS A 27 9.471 -2.386 2.163 1.00 0.00 C ATOM 414 O CYS A 27 9.688 -1.662 3.137 1.00 0.00 O ATOM 415 CB CYS A 27 7.508 -2.548 0.621 1.00 0.00 C ATOM 416 SG CYS A 27 5.991 -3.404 0.141 1.00 0.00 S ATOM 0 H CYS A 27 6.981 -1.673 3.091 1.00 0.00 H new ATOM 0 HA CYS A 27 8.210 -4.103 1.925 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.303 -1.479 0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.252 -2.683 -0.164 1.00 0.00 H new ATOM 0 HG CYS A 27 5.846 -3.340 -1.149 1.00 0.00 H new ATOM 422 N GLN A 28 10.397 -2.679 1.269 1.00 0.00 N ATOM 423 CA GLN A 28 11.685 -2.014 1.276 1.00 0.00 C ATOM 424 C GLN A 28 11.578 -0.707 0.512 1.00 0.00 C ATOM 425 O GLN A 28 10.529 -0.408 -0.071 1.00 0.00 O ATOM 426 CB GLN A 28 12.770 -2.896 0.670 1.00 0.00 C ATOM 427 CG GLN A 28 12.990 -4.195 1.426 1.00 0.00 C ATOM 428 CD GLN A 28 14.141 -5.004 0.872 1.00 0.00 C ATOM 429 OE1 GLN A 28 13.958 -5.846 -0.007 1.00 0.00 O ATOM 430 NE2 GLN A 28 15.338 -4.753 1.373 1.00 0.00 N ATOM 0 H GLN A 28 10.281 -3.372 0.530 1.00 0.00 H new ATOM 0 HA GLN A 28 11.967 -1.813 2.310 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.505 -3.126 -0.362 1.00 0.00 H new ATOM 0 HB3 GLN A 28 13.706 -2.339 0.642 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.180 -3.972 2.476 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.079 -4.792 1.387 1.00 0.00 H new ATOM 0 HE21 GLN A 28 15.448 -4.047 2.101 1.00 0.00 H new ATOM 0 HE22 GLN A 28 16.151 -5.265 1.032 1.00 0.00 H new ATOM 439 N LYS A 29 12.645 0.083 0.553 1.00 0.00 N ATOM 440 CA LYS A 29 12.688 1.379 -0.103 1.00 0.00 C ATOM 441 C LYS A 29 11.703 2.350 0.551 1.00 0.00 C ATOM 442 O LYS A 29 11.395 3.404 -0.003 1.00 0.00 O ATOM 443 CB LYS A 29 12.383 1.219 -1.589 1.00 0.00 C ATOM 444 CG LYS A 29 13.121 2.208 -2.465 1.00 0.00 C ATOM 445 CD LYS A 29 12.175 3.090 -3.266 1.00 0.00 C ATOM 446 CE LYS A 29 11.203 2.263 -4.088 1.00 0.00 C ATOM 447 NZ LYS A 29 10.394 3.105 -5.007 1.00 0.00 N ATOM 0 H LYS A 29 13.505 -0.160 1.044 1.00 0.00 H new ATOM 0 HA LYS A 29 13.690 1.794 0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 29 12.643 0.207 -1.898 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.311 1.335 -1.747 1.00 0.00 H new ATOM 0 HG2 LYS A 29 13.759 2.835 -1.843 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.775 1.667 -3.148 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.620 3.739 -2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 29 12.752 3.738 -3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.756 1.523 -4.667 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.539 1.714 -3.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.744 2.501 -5.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 9.846 3.795 -4.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.025 3.609 -5.662 1.00 0.00 H new ATOM 461 N SER A 30 11.217 1.961 1.731 1.00 0.00 N ATOM 462 CA SER A 30 10.312 2.773 2.553 1.00 0.00 C ATOM 463 C SER A 30 8.871 2.744 2.031 1.00 0.00 C ATOM 464 O SER A 30 8.020 3.512 2.493 1.00 0.00 O ATOM 465 CB SER A 30 10.812 4.219 2.655 1.00 0.00 C ATOM 466 OG SER A 30 12.162 4.262 3.093 1.00 0.00 O ATOM 0 H SER A 30 11.443 1.059 2.151 1.00 0.00 H new ATOM 0 HA SER A 30 10.309 2.330 3.549 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.726 4.707 1.684 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.183 4.777 3.349 1.00 0.00 H new ATOM 0 HG SER A 30 12.458 5.194 3.148 1.00 0.00 H new ATOM 472 N LEU A 31 8.596 1.876 1.065 1.00 0.00 N ATOM 473 CA LEU A 31 7.243 1.695 0.572 1.00 0.00 C ATOM 474 C LEU A 31 6.475 0.711 1.457 1.00 0.00 C ATOM 475 O LEU A 31 7.065 0.039 2.300 1.00 0.00 O ATOM 476 CB LEU A 31 7.286 1.214 -0.884 1.00 0.00 C ATOM 477 CG LEU A 31 7.561 2.300 -1.931 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.365 3.218 -2.080 1.00 0.00 C ATOM 479 CD2 LEU A 31 8.794 3.120 -1.595 1.00 0.00 C ATOM 0 H LEU A 31 9.294 1.288 0.610 1.00 0.00 H new ATOM 0 HA LEU A 31 6.717 2.649 0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.055 0.446 -0.972 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.333 0.740 -1.120 1.00 0.00 H new ATOM 0 HG LEU A 31 7.745 1.787 -2.875 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.583 3.981 -2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.498 2.638 -2.395 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.153 3.697 -1.124 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.949 3.876 -2.365 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.655 3.607 -0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.665 2.466 -1.549 1.00 0.00 H new ATOM 491 N LYS A 32 5.157 0.656 1.291 1.00 0.00 N ATOM 492 CA LYS A 32 4.314 -0.248 2.076 1.00 0.00 C ATOM 493 C LYS A 32 3.326 -0.967 1.171 1.00 0.00 C ATOM 494 O LYS A 32 3.081 -0.533 0.050 1.00 0.00 O ATOM 495 CB LYS A 32 3.515 0.510 3.139 1.00 0.00 C ATOM 496 CG LYS A 32 4.330 1.108 4.271 1.00 0.00 C ATOM 497 CD LYS A 32 4.911 2.460 3.892 1.00 0.00 C ATOM 498 CE LYS A 32 5.735 3.051 5.020 1.00 0.00 C ATOM 499 NZ LYS A 32 6.327 4.361 4.646 1.00 0.00 N ATOM 0 H LYS A 32 4.646 1.228 0.618 1.00 0.00 H new ATOM 0 HA LYS A 32 4.979 -0.961 2.563 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.963 1.313 2.649 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.777 -0.169 3.566 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.701 1.217 5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.138 0.426 4.537 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.534 2.353 3.004 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.103 3.144 3.634 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.107 3.175 5.902 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.531 2.357 5.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.522 4.912 5.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.214 4.205 4.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.660 4.884 4.044 1.00 0.00 H new ATOM 513 N CYS A 33 2.742 -2.049 1.670 1.00 0.00 N ATOM 514 CA CYS A 33 1.743 -2.783 0.923 1.00 0.00 C ATOM 515 C CYS A 33 0.357 -2.215 1.196 1.00 0.00 C ATOM 516 O CYS A 33 -0.214 -2.443 2.266 1.00 0.00 O ATOM 517 CB CYS A 33 1.770 -4.253 1.314 1.00 0.00 C ATOM 518 SG CYS A 33 3.376 -5.057 1.122 1.00 0.00 S ATOM 0 H CYS A 33 2.947 -2.434 2.592 1.00 0.00 H new ATOM 0 HA CYS A 33 1.969 -2.687 -0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.456 -4.344 2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.037 -4.789 0.711 1.00 0.00 H new ATOM 0 HG CYS A 33 4.266 -4.173 0.782 1.00 0.00 H new ATOM 524 N CYS A 34 -0.166 -1.468 0.240 1.00 0.00 N ATOM 525 CA CYS A 34 -1.517 -0.942 0.338 1.00 0.00 C ATOM 526 C CYS A 34 -2.443 -1.715 -0.589 1.00 0.00 C ATOM 527 O CYS A 34 -2.246 -1.730 -1.806 1.00 0.00 O ATOM 528 CB CYS A 34 -1.549 0.548 -0.012 1.00 0.00 C ATOM 529 SG CYS A 34 -0.563 1.591 1.089 1.00 0.00 S ATOM 0 H CYS A 34 0.326 -1.211 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.858 -1.059 1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.191 0.677 -1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.583 0.892 0.009 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.301 2.560 1.545 1.00 0.00 H new ATOM 535 N ARG A 35 -3.434 -2.375 -0.009 1.00 0.00 N ATOM 536 CA ARG A 35 -4.387 -3.152 -0.785 1.00 0.00 C ATOM 537 C ARG A 35 -5.597 -2.301 -1.131 1.00 0.00 C ATOM 538 O ARG A 35 -6.187 -1.671 -0.250 1.00 0.00 O ATOM 539 CB ARG A 35 -4.839 -4.398 -0.016 1.00 0.00 C ATOM 540 CG ARG A 35 -3.702 -5.322 0.386 1.00 0.00 C ATOM 541 CD ARG A 35 -4.197 -6.487 1.232 1.00 0.00 C ATOM 542 NE ARG A 35 -4.797 -7.549 0.425 1.00 0.00 N ATOM 543 CZ ARG A 35 -5.336 -8.659 0.934 1.00 0.00 C ATOM 544 NH1 ARG A 35 -5.353 -8.853 2.249 1.00 0.00 N ATOM 545 NH2 ARG A 35 -5.858 -9.576 0.130 1.00 0.00 N ATOM 0 H ARG A 35 -3.599 -2.388 0.998 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.892 -3.472 -1.702 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.374 -4.085 0.881 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.546 -4.955 -0.630 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.210 -5.705 -0.508 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.955 -4.758 0.944 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.364 -6.896 1.804 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.930 -6.124 1.952 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.804 -7.434 -0.589 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.953 -8.152 2.873 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.766 -9.703 2.634 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.848 -9.434 -0.880 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -6.269 -10.423 0.522 1.00 0.00 H new ATOM 559 N THR A 36 -5.947 -2.271 -2.410 1.00 0.00 N ATOM 560 CA THR A 36 -7.135 -1.562 -2.855 1.00 0.00 C ATOM 561 C THR A 36 -8.367 -2.432 -2.630 1.00 0.00 C ATOM 562 O THR A 36 -8.614 -3.396 -3.357 1.00 0.00 O ATOM 563 CB THR A 36 -7.039 -1.160 -4.341 1.00 0.00 C ATOM 564 OG1 THR A 36 -5.717 -0.677 -4.627 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.053 -0.071 -4.677 1.00 0.00 C ATOM 0 H THR A 36 -5.424 -2.730 -3.156 1.00 0.00 H new ATOM 0 HA THR A 36 -7.217 -0.646 -2.270 1.00 0.00 H new ATOM 0 HB THR A 36 -7.255 -2.040 -4.947 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.659 -0.424 -5.572 1.00 0.00 H new ATOM 0 HG21 THR A 36 -7.965 0.195 -5.730 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.060 -0.438 -4.478 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.859 0.809 -4.063 1.00 0.00 H new ATOM 573 N ILE A 37 -9.112 -2.089 -1.598 1.00 0.00 N ATOM 574 CA ILE A 37 -10.275 -2.845 -1.172 1.00 0.00 C ATOM 575 C ILE A 37 -11.420 -2.696 -2.164 1.00 0.00 C ATOM 576 O ILE A 37 -12.032 -1.633 -2.283 1.00 0.00 O ATOM 577 CB ILE A 37 -10.709 -2.373 0.226 1.00 0.00 C ATOM 578 CG1 ILE A 37 -9.500 -2.430 1.170 1.00 0.00 C ATOM 579 CG2 ILE A 37 -11.866 -3.210 0.752 1.00 0.00 C ATOM 580 CD1 ILE A 37 -8.871 -3.804 1.282 1.00 0.00 C ATOM 0 H ILE A 37 -8.925 -1.267 -1.024 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.009 -3.901 -1.131 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.065 -1.345 0.167 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.746 -1.724 0.822 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -9.810 -2.102 2.162 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.152 -2.854 1.742 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -12.716 -3.122 0.075 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.560 -4.254 0.816 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.024 -3.762 1.967 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.608 -4.512 1.660 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.528 -4.128 0.300 1.00 0.00 H new ATOM 592 N GLN A 38 -11.687 -3.771 -2.883 1.00 0.00 N ATOM 593 CA GLN A 38 -12.720 -3.776 -3.904 1.00 0.00 C ATOM 594 C GLN A 38 -13.933 -4.571 -3.434 1.00 0.00 C ATOM 595 O GLN A 38 -13.788 -5.677 -2.902 1.00 0.00 O ATOM 596 CB GLN A 38 -12.170 -4.383 -5.194 1.00 0.00 C ATOM 597 CG GLN A 38 -10.945 -3.661 -5.731 1.00 0.00 C ATOM 598 CD GLN A 38 -10.370 -4.331 -6.961 1.00 0.00 C ATOM 599 OE1 GLN A 38 -10.483 -5.547 -7.132 1.00 0.00 O ATOM 600 NE2 GLN A 38 -9.748 -3.548 -7.826 1.00 0.00 N ATOM 0 H GLN A 38 -11.198 -4.660 -2.777 1.00 0.00 H new ATOM 0 HA GLN A 38 -13.029 -2.748 -4.092 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -11.916 -5.428 -5.015 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -12.951 -4.370 -5.954 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -11.211 -2.632 -5.972 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -10.182 -3.619 -4.954 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.676 -2.546 -7.647 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.340 -3.946 -8.672 1.00 0.00 H new ATOM 609 N PRO A 39 -15.142 -4.006 -3.608 1.00 0.00 N ATOM 610 CA PRO A 39 -16.397 -4.681 -3.252 1.00 0.00 C ATOM 611 C PRO A 39 -16.512 -6.055 -3.904 1.00 0.00 C ATOM 612 O PRO A 39 -16.502 -6.171 -5.132 1.00 0.00 O ATOM 613 CB PRO A 39 -17.476 -3.742 -3.798 1.00 0.00 C ATOM 614 CG PRO A 39 -16.828 -2.404 -3.844 1.00 0.00 C ATOM 615 CD PRO A 39 -15.379 -2.657 -4.155 1.00 0.00 C ATOM 0 HA PRO A 39 -16.475 -4.861 -2.180 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -17.808 -4.055 -4.788 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -18.356 -3.734 -3.154 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -17.287 -1.774 -4.606 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -16.938 -1.884 -2.892 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.186 -2.619 -5.227 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -14.732 -1.915 -3.688 1.00 0.00 H new ATOM 623 N SER A 40 -16.610 -7.087 -3.074 1.00 0.00 N ATOM 624 CA SER A 40 -16.683 -8.459 -3.543 1.00 0.00 C ATOM 625 C SER A 40 -16.979 -9.398 -2.376 1.00 0.00 C ATOM 626 O SER A 40 -16.973 -8.978 -1.216 1.00 0.00 O ATOM 627 CB SER A 40 -15.363 -8.849 -4.214 1.00 0.00 C ATOM 628 OG SER A 40 -14.252 -8.576 -3.373 1.00 0.00 O ATOM 0 H SER A 40 -16.641 -6.993 -2.059 1.00 0.00 H new ATOM 0 HA SER A 40 -17.489 -8.544 -4.272 1.00 0.00 H new ATOM 0 HB2 SER A 40 -15.380 -9.910 -4.464 1.00 0.00 H new ATOM 0 HB3 SER A 40 -15.254 -8.303 -5.151 1.00 0.00 H new ATOM 0 HG SER A 40 -14.147 -7.607 -3.275 1.00 0.00 H new ATOM 634 N GLY A 41 -17.244 -10.660 -2.685 1.00 0.00 N ATOM 635 CA GLY A 41 -17.486 -11.641 -1.648 1.00 0.00 C ATOM 636 C GLY A 41 -16.196 -12.233 -1.128 1.00 0.00 C ATOM 637 O GLY A 41 -15.308 -12.573 -1.915 1.00 0.00 O ATOM 0 H GLY A 41 -17.296 -11.022 -3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.030 -11.176 -0.826 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.120 -12.436 -2.040 1.00 0.00 H new ATOM 641 N SER A 42 -16.099 -12.356 0.195 1.00 0.00 N ATOM 642 CA SER A 42 -14.891 -12.839 0.861 1.00 0.00 C ATOM 643 C SER A 42 -13.756 -11.819 0.738 1.00 0.00 C ATOM 644 O SER A 42 -13.953 -10.726 0.201 1.00 0.00 O ATOM 645 CB SER A 42 -14.461 -14.201 0.304 1.00 0.00 C ATOM 646 OG SER A 42 -15.493 -15.164 0.459 1.00 0.00 O ATOM 0 H SER A 42 -16.857 -12.123 0.836 1.00 0.00 H new ATOM 0 HA SER A 42 -15.121 -12.966 1.919 1.00 0.00 H new ATOM 0 HB2 SER A 42 -14.207 -14.102 -0.751 1.00 0.00 H new ATOM 0 HB3 SER A 42 -13.562 -14.541 0.818 1.00 0.00 H new ATOM 0 HG SER A 42 -15.196 -16.024 0.095 1.00 0.00 H new ATOM 652 N ILE A 43 -12.584 -12.178 1.262 1.00 0.00 N ATOM 653 CA ILE A 43 -11.408 -11.304 1.267 1.00 0.00 C ATOM 654 C ILE A 43 -11.570 -10.184 2.297 1.00 0.00 C ATOM 655 O ILE A 43 -10.797 -10.091 3.253 1.00 0.00 O ATOM 656 CB ILE A 43 -11.111 -10.692 -0.127 1.00 0.00 C ATOM 657 CG1 ILE A 43 -10.897 -11.795 -1.172 1.00 0.00 C ATOM 658 CG2 ILE A 43 -9.891 -9.779 -0.068 1.00 0.00 C ATOM 659 CD1 ILE A 43 -9.716 -12.697 -0.882 1.00 0.00 C ATOM 0 H ILE A 43 -12.422 -13.086 1.697 1.00 0.00 H new ATOM 0 HA ILE A 43 -10.559 -11.932 1.538 1.00 0.00 H new ATOM 0 HB ILE A 43 -11.975 -10.097 -0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -11.799 -12.403 -1.233 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.757 -11.333 -2.149 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -9.701 -9.361 -1.057 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -10.076 -8.970 0.639 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -9.023 -10.353 0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -9.632 -13.450 -1.666 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -8.803 -12.102 -0.851 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -9.862 -13.189 0.080 1.00 0.00 H new ATOM 671 N ILE A 44 -12.581 -9.347 2.106 1.00 0.00 N ATOM 672 CA ILE A 44 -12.843 -8.240 3.013 1.00 0.00 C ATOM 673 C ILE A 44 -14.192 -7.597 2.694 1.00 0.00 C ATOM 674 O ILE A 44 -14.633 -7.599 1.543 1.00 0.00 O ATOM 675 CB ILE A 44 -11.725 -7.172 2.942 1.00 0.00 C ATOM 676 CG1 ILE A 44 -11.994 -6.060 3.964 1.00 0.00 C ATOM 677 CG2 ILE A 44 -11.614 -6.610 1.527 1.00 0.00 C ATOM 678 CD1 ILE A 44 -10.929 -4.991 4.016 1.00 0.00 C ATOM 0 H ILE A 44 -13.236 -9.415 1.327 1.00 0.00 H new ATOM 0 HA ILE A 44 -12.866 -8.643 4.025 1.00 0.00 H new ATOM 0 HB ILE A 44 -10.771 -7.638 3.190 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -12.950 -5.592 3.731 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -12.091 -6.508 4.953 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -10.823 -5.860 1.494 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -11.378 -7.416 0.833 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -12.561 -6.151 1.242 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -11.198 -4.245 4.764 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -9.973 -5.442 4.281 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -10.846 -4.513 3.040 1.00 0.00 H new ATOM 690 N ASP A 45 -14.850 -7.076 3.719 1.00 0.00 N ATOM 691 CA ASP A 45 -16.120 -6.386 3.553 1.00 0.00 C ATOM 692 C ASP A 45 -15.947 -4.891 3.815 1.00 0.00 C ATOM 693 O ASP A 45 -16.053 -4.097 2.858 1.00 0.00 O ATOM 694 CB ASP A 45 -17.194 -6.985 4.478 1.00 0.00 C ATOM 695 CG ASP A 45 -16.810 -6.972 5.951 1.00 0.00 C ATOM 696 OD1 ASP A 45 -15.936 -7.773 6.352 1.00 0.00 O ATOM 697 OD2 ASP A 45 -17.387 -6.174 6.720 1.00 0.00 O ATOM 698 OXT ASP A 45 -15.660 -4.513 4.966 1.00 0.00 O ATOM 0 H ASP A 45 -14.521 -7.119 4.684 1.00 0.00 H new ATOM 0 HA ASP A 45 -16.454 -6.520 2.524 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -18.123 -6.429 4.349 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -17.392 -8.012 4.172 1.00 0.00 H new TER 703 ASP A 45