USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 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 NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 23 LYS NZ :NH3+ 156:sc= 0.647 (180deg=-1.15) USER MOD Set 1.2: A 70 HEC O2D : rot -63:sc= 0.34 USER MOD Set 2.1: A 57 ASN : amide:sc= -0.0488 K(o=-0.049,f=-4.2!) USER MOD Set 2.2: A 70 HEC O2A : rot 153:sc= 0 USER MOD Set 3.1: A 9 LYS NZ :NH3+ 170:sc= 0.0588 (180deg=0.119) USER MOD Set 3.2: A 71 HEC O2A : rot 105:sc= -0.5 USER MOD Set 4.1: A 6 TYR OH : rot 5:sc= 1.17 USER MOD Set 4.2: A 69 HEC O2D : rot 122:sc= 0.549 USER MOD Set 5.1: A 5 THR OG1 : rot -81:sc= 0.977 USER MOD Set 5.2: A 14 THR OG1 : rot 180:sc= 0.849 USER MOD Set 6.1: A 1 ALA N :NH3+ 178:sc= 0.899 (180deg=0) USER MOD Set 6.2: A 69 HEC O2A : rot 120:sc= 0.454 USER MOD Single : A 8 ASN : amide:sc= -0.203 K(o=-0.2,f=-1.8) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0.369 K(o=0.37,f=-5.8!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 79:sc= 0.776 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0222) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 150:sc= 2.41 (180deg=0.618) USER MOD Single : A 51 THR OG1 : rot 144:sc= 1.24 USER MOD Single : A 54 LYS NZ :NH3+ -116:sc= 1.25 (180deg=0.773) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.138 X(o=-0.14,f=0) USER MOD Single : A 60 THR OG1 : rot -69:sc= 0.973 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 168:sc= 1.18 (180deg=1.02) USER MOD Single : A 71 HEC O2D : rot 179:sc=-0.00678 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.966 -11.647 -6.975 1.00 0.00 N ATOM 2 CA ALA A 1 -1.630 -11.525 -8.293 1.00 0.00 C ATOM 3 C ALA A 1 -1.338 -10.150 -8.902 1.00 0.00 C ATOM 4 O ALA A 1 -0.226 -9.672 -8.712 1.00 0.00 O ATOM 5 CB ALA A 1 -3.131 -11.816 -8.160 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.197 -12.569 -6.554 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.064 -11.570 -7.097 1.00 0.00 H new ATOM 0 H3 ALA A 1 -1.298 -10.887 -6.347 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.227 -12.268 -8.981 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.608 -11.723 -9.136 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.273 -12.828 -7.782 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.580 -11.104 -7.468 1.00 0.00 H new ATOM 13 N ASP A 2 -2.294 -9.530 -9.600 1.00 0.00 N ATOM 14 CA ASP A 2 -2.252 -8.217 -10.247 1.00 0.00 C ATOM 15 C ASP A 2 -3.048 -7.182 -9.432 1.00 0.00 C ATOM 16 O ASP A 2 -2.687 -6.010 -9.379 1.00 0.00 O ATOM 17 CB ASP A 2 -2.858 -8.359 -11.651 1.00 0.00 C ATOM 18 CG ASP A 2 -4.317 -8.810 -11.621 1.00 0.00 C ATOM 19 OD1 ASP A 2 -4.671 -9.514 -10.643 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.036 -8.448 -12.573 1.00 0.00 O ATOM 0 H ASP A 2 -3.200 -9.977 -9.739 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.221 -7.870 -10.310 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -2.788 -7.403 -12.171 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.272 -9.077 -12.224 1.00 0.00 H new ATOM 25 N VAL A 3 -4.118 -7.614 -8.779 1.00 0.00 N ATOM 26 CA VAL A 3 -4.848 -6.888 -7.744 1.00 0.00 C ATOM 27 C VAL A 3 -5.033 -7.822 -6.544 1.00 0.00 C ATOM 28 O VAL A 3 -5.133 -9.035 -6.728 1.00 0.00 O ATOM 29 CB VAL A 3 -6.169 -6.340 -8.318 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.135 -7.448 -8.761 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.875 -5.410 -7.324 1.00 0.00 C ATOM 0 H VAL A 3 -4.524 -8.531 -8.966 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.293 -6.016 -7.398 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.888 -5.770 -9.204 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.047 -6.999 -9.156 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.664 -8.054 -9.535 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.382 -8.079 -7.907 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.802 -5.044 -7.764 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.099 -5.958 -6.409 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.226 -4.566 -7.091 1.00 0.00 H new ATOM 41 N VAL A 4 -5.016 -7.288 -5.315 1.00 0.00 N ATOM 42 CA VAL A 4 -5.136 -8.072 -4.084 1.00 0.00 C ATOM 43 C VAL A 4 -6.008 -7.291 -3.092 1.00 0.00 C ATOM 44 O VAL A 4 -5.947 -6.068 -3.077 1.00 0.00 O ATOM 45 CB VAL A 4 -3.729 -8.355 -3.514 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.797 -9.197 -2.232 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.834 -9.091 -4.524 1.00 0.00 C ATOM 0 H VAL A 4 -4.917 -6.287 -5.149 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.610 -9.034 -4.279 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.297 -7.379 -3.293 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.788 -9.376 -1.860 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.373 -8.663 -1.476 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.278 -10.151 -2.448 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.855 -9.269 -4.080 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.291 -10.045 -4.788 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.721 -8.482 -5.421 1.00 0.00 H new ATOM 57 N THR A 5 -6.811 -7.968 -2.263 1.00 0.00 N ATOM 58 CA THR A 5 -7.722 -7.334 -1.310 1.00 0.00 C ATOM 59 C THR A 5 -7.575 -7.997 0.058 1.00 0.00 C ATOM 60 O THR A 5 -7.291 -9.193 0.126 1.00 0.00 O ATOM 61 CB THR A 5 -9.157 -7.397 -1.859 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.237 -6.641 -3.053 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.215 -6.870 -0.885 1.00 0.00 C ATOM 0 H THR A 5 -6.845 -8.987 -2.237 1.00 0.00 H new ATOM 0 HA THR A 5 -7.474 -6.281 -1.179 1.00 0.00 H new ATOM 0 HB THR A 5 -9.370 -8.452 -2.031 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.333 -5.691 -2.833 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.201 -6.947 -1.343 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.193 -7.461 0.031 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.005 -5.827 -0.649 1.00 0.00 H new ATOM 71 N TYR A 6 -7.742 -7.214 1.131 1.00 0.00 N ATOM 72 CA TYR A 6 -7.582 -7.644 2.514 1.00 0.00 C ATOM 73 C TYR A 6 -8.686 -7.025 3.378 1.00 0.00 C ATOM 74 O TYR A 6 -8.916 -5.812 3.338 1.00 0.00 O ATOM 75 CB TYR A 6 -6.196 -7.224 3.019 1.00 0.00 C ATOM 76 CG TYR A 6 -5.134 -8.298 2.892 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.400 -8.446 1.701 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.886 -9.163 3.974 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.390 -9.421 1.609 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.907 -10.164 3.867 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.138 -10.276 2.699 1.00 0.00 C ATOM 82 OH TYR A 6 -2.213 -11.273 2.618 1.00 0.00 O ATOM 0 H TYR A 6 -8.001 -6.231 1.051 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.664 -8.729 2.577 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.872 -6.342 2.466 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.277 -6.931 4.066 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.612 -7.809 0.855 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -5.450 -9.057 4.889 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.809 -9.514 0.704 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.746 -10.849 4.686 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.747 -11.218 1.757 1.00 0.00 H new ATOM 92 N GLU A 7 -9.375 -7.861 4.163 1.00 0.00 N ATOM 93 CA GLU A 7 -10.460 -7.427 5.026 1.00 0.00 C ATOM 94 C GLU A 7 -9.934 -6.987 6.391 1.00 0.00 C ATOM 95 O GLU A 7 -9.059 -7.645 6.948 1.00 0.00 O ATOM 96 CB GLU A 7 -11.507 -8.532 5.181 1.00 0.00 C ATOM 97 CG GLU A 7 -12.046 -9.007 3.826 1.00 0.00 C ATOM 98 CD GLU A 7 -13.454 -9.565 3.977 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.351 -8.733 4.248 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.603 -10.796 3.837 1.00 0.00 O ATOM 0 H GLU A 7 -9.188 -8.863 4.212 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.937 -6.567 4.556 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.067 -9.376 5.712 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.333 -8.166 5.791 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.051 -8.177 3.119 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.388 -9.772 3.414 1.00 0.00 H new ATOM 107 N ASN A 8 -10.449 -5.873 6.926 1.00 0.00 N ATOM 108 CA ASN A 8 -9.988 -5.310 8.194 1.00 0.00 C ATOM 109 C ASN A 8 -11.166 -4.747 8.971 1.00 0.00 C ATOM 110 O ASN A 8 -12.068 -4.132 8.408 1.00 0.00 O ATOM 111 CB ASN A 8 -8.982 -4.169 7.990 1.00 0.00 C ATOM 112 CG ASN A 8 -7.597 -4.631 7.572 1.00 0.00 C ATOM 113 OD1 ASN A 8 -6.652 -4.515 8.349 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.466 -5.126 6.348 1.00 0.00 N ATOM 0 H ASN A 8 -11.199 -5.338 6.488 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.504 -6.121 8.738 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.370 -3.488 7.233 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.900 -3.601 8.917 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.551 -5.430 6.016 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.281 -5.203 5.739 1.00 0.00 H new ATOM 121 N LYS A 9 -11.098 -4.880 10.294 1.00 0.00 N ATOM 122 CA LYS A 9 -12.110 -4.417 11.233 1.00 0.00 C ATOM 123 C LYS A 9 -12.328 -2.905 11.098 1.00 0.00 C ATOM 124 O LYS A 9 -13.458 -2.414 11.183 1.00 0.00 O ATOM 125 CB LYS A 9 -11.629 -4.783 12.641 1.00 0.00 C ATOM 126 CG LYS A 9 -12.649 -4.500 13.750 1.00 0.00 C ATOM 127 CD LYS A 9 -12.137 -3.458 14.760 1.00 0.00 C ATOM 128 CE LYS A 9 -11.095 -4.003 15.757 1.00 0.00 C ATOM 129 NZ LYS A 9 -9.738 -4.185 15.194 1.00 0.00 N ATOM 0 H LYS A 9 -10.307 -5.330 10.755 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.069 -4.892 11.027 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.373 -5.842 12.661 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.714 -4.230 12.855 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.578 -4.145 13.304 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -12.880 -5.428 14.274 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.698 -2.623 14.213 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.985 -3.062 15.318 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.033 -3.322 16.606 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.446 -4.961 16.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.068 -4.390 15.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.745 -4.978 14.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.447 -3.316 14.703 1.00 0.00 H new ATOM 143 N LYS A 10 -11.240 -2.154 10.899 1.00 0.00 N ATOM 144 CA LYS A 10 -11.303 -0.714 10.681 1.00 0.00 C ATOM 145 C LYS A 10 -11.921 -0.348 9.334 1.00 0.00 C ATOM 146 O LYS A 10 -12.230 0.823 9.142 1.00 0.00 O ATOM 147 CB LYS A 10 -9.906 -0.092 10.791 1.00 0.00 C ATOM 148 CG LYS A 10 -9.409 -0.065 12.239 1.00 0.00 C ATOM 149 CD LYS A 10 -9.556 1.309 12.912 1.00 0.00 C ATOM 150 CE LYS A 10 -11.023 1.746 13.062 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.160 3.016 13.807 1.00 0.00 N ATOM 0 H LYS A 10 -10.293 -2.532 10.885 1.00 0.00 H new ATOM 0 HA LYS A 10 -11.950 -0.311 11.460 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.206 -0.659 10.177 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.928 0.923 10.395 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.961 -0.805 12.818 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.360 -0.361 12.260 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.089 1.278 13.896 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.018 2.055 12.327 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.469 1.858 12.074 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.581 0.964 13.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.166 3.268 13.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.760 2.904 14.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.651 3.770 13.304 1.00 0.00 H new ATOM 165 N GLY A 11 -12.102 -1.309 8.426 1.00 0.00 N ATOM 166 CA GLY A 11 -12.594 -1.080 7.080 1.00 0.00 C ATOM 167 C GLY A 11 -11.672 -1.796 6.101 1.00 0.00 C ATOM 168 O GLY A 11 -10.452 -1.663 6.201 1.00 0.00 O ATOM 0 H GLY A 11 -11.903 -2.291 8.618 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.614 -1.452 6.981 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.621 -0.012 6.863 1.00 0.00 H new ATOM 172 N ASN A 12 -12.237 -2.580 5.186 1.00 0.00 N ATOM 173 CA ASN A 12 -11.473 -3.379 4.232 1.00 0.00 C ATOM 174 C ASN A 12 -10.658 -2.475 3.309 1.00 0.00 C ATOM 175 O ASN A 12 -10.963 -1.288 3.176 1.00 0.00 O ATOM 176 CB ASN A 12 -12.432 -4.256 3.411 1.00 0.00 C ATOM 177 CG ASN A 12 -13.116 -5.341 4.240 1.00 0.00 C ATOM 178 OD1 ASN A 12 -12.908 -5.435 5.449 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.888 -6.193 3.576 1.00 0.00 N ATOM 0 H ASN A 12 -13.247 -2.679 5.085 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.781 -4.020 4.779 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.193 -3.622 2.955 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -11.878 -4.725 2.597 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.337 -6.965 4.069 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -14.032 -6.076 2.573 1.00 0.00 H new ATOM 186 N VAL A 13 -9.623 -3.047 2.683 1.00 0.00 N ATOM 187 CA VAL A 13 -8.643 -2.330 1.879 1.00 0.00 C ATOM 188 C VAL A 13 -8.248 -3.198 0.678 1.00 0.00 C ATOM 189 O VAL A 13 -8.280 -4.426 0.757 1.00 0.00 O ATOM 190 CB VAL A 13 -7.447 -1.943 2.773 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.867 -3.143 3.535 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.318 -1.255 1.995 1.00 0.00 C ATOM 0 H VAL A 13 -9.445 -4.050 2.727 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.056 -1.404 1.479 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.858 -1.233 3.491 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.028 -2.814 4.148 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.637 -3.574 4.175 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.524 -3.894 2.824 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.505 -1.007 2.677 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.949 -1.926 1.220 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.697 -0.342 1.535 1.00 0.00 H new ATOM 202 N THR A 14 -7.899 -2.557 -0.443 1.00 0.00 N ATOM 203 CA THR A 14 -7.410 -3.200 -1.656 1.00 0.00 C ATOM 204 C THR A 14 -6.052 -2.606 -2.019 1.00 0.00 C ATOM 205 O THR A 14 -5.819 -1.412 -1.829 1.00 0.00 O ATOM 206 CB THR A 14 -8.459 -3.081 -2.772 1.00 0.00 C ATOM 207 OG1 THR A 14 -9.558 -3.897 -2.413 1.00 0.00 O ATOM 208 CG2 THR A 14 -7.971 -3.539 -4.152 1.00 0.00 C ATOM 0 H THR A 14 -7.953 -1.542 -0.528 1.00 0.00 H new ATOM 0 HA THR A 14 -7.259 -4.268 -1.501 1.00 0.00 H new ATOM 0 HB THR A 14 -8.708 -2.024 -2.861 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.248 -3.841 -3.107 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.774 -3.421 -4.880 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.116 -2.935 -4.454 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.676 -4.587 -4.104 1.00 0.00 H new ATOM 216 N PHE A 15 -5.153 -3.469 -2.493 1.00 0.00 N ATOM 217 CA PHE A 15 -3.845 -3.156 -3.032 1.00 0.00 C ATOM 218 C PHE A 15 -3.986 -3.391 -4.530 1.00 0.00 C ATOM 219 O PHE A 15 -4.454 -4.465 -4.919 1.00 0.00 O ATOM 220 CB PHE A 15 -2.778 -4.140 -2.496 1.00 0.00 C ATOM 221 CG PHE A 15 -2.755 -4.493 -1.016 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.432 -3.716 -0.061 1.00 0.00 C ATOM 223 CD2 PHE A 15 -2.109 -5.677 -0.605 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.589 -4.184 1.251 1.00 0.00 C ATOM 225 CE2 PHE A 15 -2.187 -6.100 0.733 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.968 -5.377 1.652 1.00 0.00 C ATOM 0 H PHE A 15 -5.340 -4.472 -2.508 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.538 -2.145 -2.765 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.886 -5.072 -3.052 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.800 -3.730 -2.748 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.834 -2.753 -0.339 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.552 -6.262 -1.322 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.189 -3.626 1.954 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.648 -6.979 1.055 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.090 -5.738 2.662 1.00 0.00 H new ATOM 236 N ASP A 16 -3.530 -2.466 -5.377 1.00 0.00 N ATOM 237 CA ASP A 16 -3.219 -2.912 -6.720 1.00 0.00 C ATOM 238 C ASP A 16 -1.832 -3.501 -6.603 1.00 0.00 C ATOM 239 O ASP A 16 -1.080 -3.166 -5.683 1.00 0.00 O ATOM 240 CB ASP A 16 -3.187 -1.799 -7.759 1.00 0.00 C ATOM 241 CG ASP A 16 -4.405 -0.899 -7.726 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.500 -1.398 -8.059 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.189 0.281 -7.375 1.00 0.00 O ATOM 0 H ASP A 16 -3.379 -1.478 -5.174 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.990 -3.603 -7.063 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.294 -1.193 -7.602 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.101 -2.243 -8.751 1.00 0.00 H new ATOM 248 N HIS A 17 -1.486 -4.349 -7.555 1.00 0.00 N ATOM 249 CA HIS A 17 -0.153 -4.874 -7.671 1.00 0.00 C ATOM 250 C HIS A 17 0.374 -4.437 -9.028 1.00 0.00 C ATOM 251 O HIS A 17 1.321 -3.655 -9.101 1.00 0.00 O ATOM 252 CB HIS A 17 -0.232 -6.388 -7.440 1.00 0.00 C ATOM 253 CG HIS A 17 1.050 -7.010 -6.991 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.611 -8.141 -7.522 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.883 -6.542 -6.014 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.778 -8.340 -6.902 1.00 0.00 C ATOM 257 NE2 HIS A 17 3.002 -7.376 -5.993 1.00 0.00 N ATOM 0 H HIS A 17 -2.130 -4.689 -8.269 1.00 0.00 H new ATOM 0 HA HIS A 17 0.554 -4.500 -6.931 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.001 -6.590 -6.694 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.551 -6.869 -8.365 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.211 -8.725 -8.257 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.708 -5.687 -5.378 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.449 -9.162 -7.104 1.00 0.00 H new ATOM 265 N LYS A 18 -0.302 -4.849 -10.102 1.00 0.00 N ATOM 266 CA LYS A 18 0.049 -4.413 -11.440 1.00 0.00 C ATOM 267 C LYS A 18 -0.259 -2.924 -11.599 1.00 0.00 C ATOM 268 O LYS A 18 0.637 -2.147 -11.912 1.00 0.00 O ATOM 269 CB LYS A 18 -0.635 -5.282 -12.500 1.00 0.00 C ATOM 270 CG LYS A 18 -0.133 -4.901 -13.904 1.00 0.00 C ATOM 271 CD LYS A 18 -0.394 -5.995 -14.949 1.00 0.00 C ATOM 272 CE LYS A 18 0.519 -7.216 -14.742 1.00 0.00 C ATOM 273 NZ LYS A 18 0.413 -8.187 -15.850 1.00 0.00 N ATOM 0 H LYS A 18 -1.097 -5.486 -10.063 1.00 0.00 H new ATOM 0 HA LYS A 18 1.121 -4.541 -11.592 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.430 -6.335 -12.306 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.716 -5.153 -12.445 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.621 -3.979 -14.221 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.937 -4.697 -13.859 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.437 -6.308 -14.894 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.235 -5.588 -15.948 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.553 -6.883 -14.651 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.259 -7.707 -13.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.045 -8.992 -15.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.568 -8.526 -15.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.687 -7.727 -16.742 1.00 0.00 H new ATOM 287 N ALA A 19 -1.510 -2.513 -11.370 1.00 0.00 N ATOM 288 CA ALA A 19 -1.904 -1.129 -11.612 1.00 0.00 C ATOM 289 C ALA A 19 -1.119 -0.147 -10.735 1.00 0.00 C ATOM 290 O ALA A 19 -0.834 0.964 -11.177 1.00 0.00 O ATOM 291 CB ALA A 19 -3.420 -0.949 -11.491 1.00 0.00 C ATOM 0 H ALA A 19 -2.257 -3.114 -11.021 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.642 -0.889 -12.642 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.679 0.093 -11.677 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.921 -1.583 -12.222 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.741 -1.229 -10.487 1.00 0.00 H new ATOM 297 N HIS A 20 -0.707 -0.550 -9.522 1.00 0.00 N ATOM 298 CA HIS A 20 0.235 0.278 -8.771 1.00 0.00 C ATOM 299 C HIS A 20 1.589 0.222 -9.505 1.00 0.00 C ATOM 300 O HIS A 20 2.152 1.266 -9.839 1.00 0.00 O ATOM 301 CB HIS A 20 0.318 -0.121 -7.278 1.00 0.00 C ATOM 302 CG HIS A 20 -0.492 0.714 -6.288 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.861 0.862 -6.249 1.00 0.00 N ATOM 304 CD2 HIS A 20 0.003 1.418 -5.212 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.170 1.605 -5.178 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.071 1.987 -4.505 1.00 0.00 N ATOM 0 H HIS A 20 -1.000 -1.410 -9.059 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.111 1.311 -8.741 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.003 -1.159 -7.187 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.365 -0.083 -6.976 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.524 0.473 -6.919 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.047 1.517 -4.953 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.178 1.865 -4.891 1.00 0.00 H new ATOM 314 N ALA A 21 2.114 -0.980 -9.792 1.00 0.00 N ATOM 315 CA ALA A 21 3.378 -1.160 -10.508 1.00 0.00 C ATOM 316 C ALA A 21 3.521 -0.285 -11.758 1.00 0.00 C ATOM 317 O ALA A 21 4.626 0.177 -12.023 1.00 0.00 O ATOM 318 CB ALA A 21 3.645 -2.627 -10.850 1.00 0.00 C ATOM 0 H ALA A 21 1.666 -1.858 -9.530 1.00 0.00 H new ATOM 0 HA ALA A 21 4.139 -0.821 -9.805 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.594 -2.710 -11.380 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.690 -3.212 -9.932 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.842 -3.005 -11.482 1.00 0.00 H new ATOM 324 N GLU A 22 2.447 -0.040 -12.513 1.00 0.00 N ATOM 325 CA GLU A 22 2.488 0.860 -13.667 1.00 0.00 C ATOM 326 C GLU A 22 3.126 2.209 -13.328 1.00 0.00 C ATOM 327 O GLU A 22 3.906 2.742 -14.115 1.00 0.00 O ATOM 328 CB GLU A 22 1.082 1.073 -14.235 1.00 0.00 C ATOM 329 CG GLU A 22 0.545 -0.247 -14.791 1.00 0.00 C ATOM 330 CD GLU A 22 -0.833 -0.109 -15.425 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.083 0.960 -16.024 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.602 -1.087 -15.307 1.00 0.00 O ATOM 0 H GLU A 22 1.532 -0.457 -12.343 1.00 0.00 H new ATOM 0 HA GLU A 22 3.113 0.381 -14.421 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.418 1.448 -13.456 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.108 1.827 -15.022 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.243 -0.633 -15.533 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.497 -0.981 -13.987 1.00 0.00 H new ATOM 339 N LYS A 23 2.789 2.767 -12.164 1.00 0.00 N ATOM 340 CA LYS A 23 3.404 3.992 -11.676 1.00 0.00 C ATOM 341 C LYS A 23 4.695 3.654 -10.920 1.00 0.00 C ATOM 342 O LYS A 23 5.706 4.333 -11.081 1.00 0.00 O ATOM 343 CB LYS A 23 2.391 4.755 -10.806 1.00 0.00 C ATOM 344 CG LYS A 23 1.216 5.346 -11.607 1.00 0.00 C ATOM 345 CD LYS A 23 1.634 6.612 -12.373 1.00 0.00 C ATOM 346 CE LYS A 23 0.500 7.234 -13.202 1.00 0.00 C ATOM 347 NZ LYS A 23 -0.649 7.674 -12.384 1.00 0.00 N ATOM 0 H LYS A 23 2.083 2.380 -11.538 1.00 0.00 H new ATOM 0 HA LYS A 23 3.679 4.642 -12.506 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.999 4.082 -10.044 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.907 5.561 -10.284 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.843 4.601 -12.310 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.396 5.584 -10.929 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.000 7.352 -11.662 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.465 6.368 -13.035 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.891 8.088 -13.756 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.156 6.507 -13.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.172 8.417 -12.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.280 6.866 -12.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.306 8.049 -11.477 1.00 0.00 H new ATOM 361 N LEU A 24 4.652 2.629 -10.066 1.00 0.00 N ATOM 362 CA LEU A 24 5.691 2.336 -9.098 1.00 0.00 C ATOM 363 C LEU A 24 6.939 1.638 -9.642 1.00 0.00 C ATOM 364 O LEU A 24 8.053 2.061 -9.344 1.00 0.00 O ATOM 365 CB LEU A 24 5.070 1.477 -8.001 1.00 0.00 C ATOM 366 CG LEU A 24 4.346 2.351 -6.976 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.946 2.818 -7.364 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.198 1.551 -5.693 1.00 0.00 C ATOM 0 H LEU A 24 3.874 1.970 -10.034 1.00 0.00 H new ATOM 0 HA LEU A 24 6.054 3.299 -8.740 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.369 0.767 -8.441 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.846 0.894 -7.506 1.00 0.00 H new ATOM 0 HG LEU A 24 4.959 3.248 -6.885 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.531 3.429 -6.563 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.000 3.407 -8.279 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.306 1.951 -7.528 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.684 2.154 -4.945 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.620 0.649 -5.892 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.184 1.275 -5.320 1.00 0.00 H new ATOM 380 N GLY A 25 6.772 0.518 -10.345 1.00 0.00 N ATOM 381 CA GLY A 25 7.890 -0.246 -10.880 1.00 0.00 C ATOM 382 C GLY A 25 8.558 -1.182 -9.866 1.00 0.00 C ATOM 383 O GLY A 25 9.781 -1.234 -9.800 1.00 0.00 O ATOM 0 H GLY A 25 5.858 0.118 -10.557 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.539 -0.837 -11.726 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.638 0.448 -11.264 1.00 0.00 H new ATOM 387 N CYS A 26 7.754 -1.938 -9.107 1.00 0.00 N ATOM 388 CA CYS A 26 8.161 -2.992 -8.164 1.00 0.00 C ATOM 389 C CYS A 26 8.987 -2.462 -6.986 1.00 0.00 C ATOM 390 O CYS A 26 8.517 -2.463 -5.845 1.00 0.00 O ATOM 391 CB CYS A 26 8.838 -4.194 -8.805 1.00 0.00 C ATOM 392 SG CYS A 26 8.176 -4.779 -10.397 1.00 0.00 S ATOM 0 H CYS A 26 6.741 -1.825 -9.135 1.00 0.00 H new ATOM 0 HA CYS A 26 7.212 -3.356 -7.770 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.891 -3.951 -8.947 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.794 -5.022 -8.097 1.00 0.00 H new ATOM 397 N ASP A 27 10.209 -2.001 -7.254 1.00 0.00 N ATOM 398 CA ASP A 27 11.214 -1.648 -6.257 1.00 0.00 C ATOM 399 C ASP A 27 10.884 -0.352 -5.501 1.00 0.00 C ATOM 400 O ASP A 27 11.685 0.130 -4.705 1.00 0.00 O ATOM 401 CB ASP A 27 12.594 -1.576 -6.926 1.00 0.00 C ATOM 402 CG ASP A 27 13.066 -2.944 -7.392 1.00 0.00 C ATOM 403 OD1 ASP A 27 13.381 -3.767 -6.505 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.105 -3.151 -8.623 1.00 0.00 O ATOM 0 H ASP A 27 10.536 -1.859 -8.209 1.00 0.00 H new ATOM 0 HA ASP A 27 11.220 -2.432 -5.499 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.550 -0.897 -7.777 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.317 -1.161 -6.224 1.00 0.00 H new ATOM 409 N ALA A 28 9.705 0.225 -5.741 1.00 0.00 N ATOM 410 CA ALA A 28 9.155 1.293 -4.923 1.00 0.00 C ATOM 411 C ALA A 28 8.390 0.725 -3.718 1.00 0.00 C ATOM 412 O ALA A 28 8.147 1.455 -2.760 1.00 0.00 O ATOM 413 CB ALA A 28 8.259 2.174 -5.792 1.00 0.00 C ATOM 0 H ALA A 28 9.103 -0.044 -6.519 1.00 0.00 H new ATOM 0 HA ALA A 28 9.967 1.900 -4.524 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.842 2.978 -5.186 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.846 2.600 -6.606 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.449 1.573 -6.205 1.00 0.00 H new ATOM 419 N CYS A 29 7.990 -0.552 -3.772 1.00 0.00 N ATOM 420 CA CYS A 29 7.392 -1.275 -2.649 1.00 0.00 C ATOM 421 C CYS A 29 8.375 -2.337 -2.146 1.00 0.00 C ATOM 422 O CYS A 29 8.582 -2.476 -0.943 1.00 0.00 O ATOM 423 CB CYS A 29 6.092 -1.927 -3.049 1.00 0.00 C ATOM 424 SG CYS A 29 4.760 -0.729 -3.349 1.00 0.00 S ATOM 0 H CYS A 29 8.076 -1.120 -4.615 1.00 0.00 H new ATOM 0 HA CYS A 29 7.179 -0.561 -1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.251 -2.519 -3.951 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.782 -2.618 -2.265 1.00 0.00 H new ATOM 429 N HIS A 30 8.947 -3.115 -3.070 1.00 0.00 N ATOM 430 CA HIS A 30 9.924 -4.158 -2.791 1.00 0.00 C ATOM 431 C HIS A 30 11.348 -3.594 -2.868 1.00 0.00 C ATOM 432 O HIS A 30 11.519 -2.396 -3.073 1.00 0.00 O ATOM 433 CB HIS A 30 9.696 -5.268 -3.819 1.00 0.00 C ATOM 434 CG HIS A 30 8.358 -5.940 -3.656 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.037 -6.905 -2.725 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.301 -5.816 -4.513 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.817 -7.372 -3.043 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.329 -6.737 -4.119 1.00 0.00 N ATOM 0 H HIS A 30 8.732 -3.029 -4.063 1.00 0.00 H new ATOM 0 HA HIS A 30 9.804 -4.554 -1.782 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.769 -4.849 -4.823 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.487 -6.013 -3.726 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.616 -7.208 -1.942 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.230 -5.130 -5.344 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.300 -8.153 -2.505 1.00 0.00 H new ATOM 446 N GLU A 31 12.358 -4.463 -2.720 1.00 0.00 N ATOM 447 CA GLU A 31 13.766 -4.121 -2.880 1.00 0.00 C ATOM 448 C GLU A 31 14.527 -5.292 -3.513 1.00 0.00 C ATOM 449 O GLU A 31 14.872 -6.247 -2.821 1.00 0.00 O ATOM 450 CB GLU A 31 14.400 -3.791 -1.518 1.00 0.00 C ATOM 451 CG GLU A 31 13.943 -2.454 -0.929 1.00 0.00 C ATOM 452 CD GLU A 31 14.718 -2.147 0.346 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.802 -1.537 0.218 1.00 0.00 O ATOM 454 OE2 GLU A 31 14.232 -2.560 1.420 1.00 0.00 O ATOM 0 H GLU A 31 12.208 -5.443 -2.480 1.00 0.00 H new ATOM 0 HA GLU A 31 13.830 -3.248 -3.529 1.00 0.00 H new ATOM 0 HB2 GLU A 31 14.160 -4.588 -0.814 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.484 -3.777 -1.627 1.00 0.00 H new ATOM 0 HG2 GLU A 31 14.096 -1.657 -1.657 1.00 0.00 H new ATOM 0 HG3 GLU A 31 12.875 -2.489 -0.714 1.00 0.00 H new ATOM 461 N GLY A 32 14.837 -5.203 -4.807 1.00 0.00 N ATOM 462 CA GLY A 32 15.883 -5.985 -5.448 1.00 0.00 C ATOM 463 C GLY A 32 15.628 -7.488 -5.387 1.00 0.00 C ATOM 464 O GLY A 32 16.513 -8.241 -4.984 1.00 0.00 O ATOM 0 H GLY A 32 14.356 -4.572 -5.447 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.970 -5.679 -6.491 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.838 -5.765 -4.970 1.00 0.00 H new ATOM 468 N THR A 33 14.441 -7.899 -5.848 1.00 0.00 N ATOM 469 CA THR A 33 13.881 -9.250 -5.939 1.00 0.00 C ATOM 470 C THR A 33 12.686 -9.338 -4.982 1.00 0.00 C ATOM 471 O THR A 33 12.883 -9.465 -3.775 1.00 0.00 O ATOM 472 CB THR A 33 14.886 -10.383 -5.675 1.00 0.00 C ATOM 473 OG1 THR A 33 15.978 -10.293 -6.567 1.00 0.00 O ATOM 474 CG2 THR A 33 14.249 -11.762 -5.887 1.00 0.00 C ATOM 0 H THR A 33 13.776 -7.214 -6.206 1.00 0.00 H new ATOM 0 HA THR A 33 13.572 -9.404 -6.973 1.00 0.00 H new ATOM 0 HB THR A 33 15.212 -10.275 -4.640 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.594 -9.595 -6.260 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.989 -12.538 -5.692 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.407 -11.883 -5.205 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.898 -11.846 -6.915 1.00 0.00 H new ATOM 482 N PRO A 34 11.445 -9.251 -5.485 1.00 0.00 N ATOM 483 CA PRO A 34 10.261 -9.300 -4.646 1.00 0.00 C ATOM 484 C PRO A 34 9.959 -10.740 -4.220 1.00 0.00 C ATOM 485 O PRO A 34 10.605 -11.682 -4.677 1.00 0.00 O ATOM 486 CB PRO A 34 9.157 -8.712 -5.520 1.00 0.00 C ATOM 487 CG PRO A 34 9.554 -9.154 -6.923 1.00 0.00 C ATOM 488 CD PRO A 34 11.080 -9.093 -6.883 1.00 0.00 C ATOM 0 HA PRO A 34 10.373 -8.744 -3.715 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.175 -9.094 -5.240 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.113 -7.626 -5.437 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.196 -10.159 -7.146 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.143 -8.493 -7.686 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.519 -9.882 -7.494 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.444 -8.144 -7.278 1.00 0.00 H new ATOM 496 N ALA A 35 8.969 -10.909 -3.338 1.00 0.00 N ATOM 497 CA ALA A 35 8.648 -12.200 -2.728 1.00 0.00 C ATOM 498 C ALA A 35 7.307 -12.177 -1.997 1.00 0.00 C ATOM 499 O ALA A 35 6.522 -13.114 -2.091 1.00 0.00 O ATOM 500 CB ALA A 35 9.762 -12.609 -1.753 1.00 0.00 C ATOM 0 H ALA A 35 8.365 -10.148 -3.026 1.00 0.00 H new ATOM 0 HA ALA A 35 8.571 -12.930 -3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.516 -13.571 -1.303 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.706 -12.691 -2.292 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.856 -11.856 -0.971 1.00 0.00 H new ATOM 506 N LYS A 36 7.100 -11.110 -1.229 1.00 0.00 N ATOM 507 CA LYS A 36 6.047 -10.816 -0.272 1.00 0.00 C ATOM 508 C LYS A 36 6.331 -9.409 0.280 1.00 0.00 C ATOM 509 O LYS A 36 7.350 -8.830 -0.103 1.00 0.00 O ATOM 510 CB LYS A 36 6.014 -11.882 0.814 1.00 0.00 C ATOM 511 CG LYS A 36 7.197 -11.740 1.768 1.00 0.00 C ATOM 512 CD LYS A 36 7.364 -13.000 2.605 1.00 0.00 C ATOM 513 CE LYS A 36 6.450 -13.010 3.840 1.00 0.00 C ATOM 514 NZ LYS A 36 6.702 -14.181 4.706 1.00 0.00 N ATOM 0 H LYS A 36 7.757 -10.331 -1.274 1.00 0.00 H new ATOM 0 HA LYS A 36 5.059 -10.830 -0.732 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.082 -11.805 1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.030 -12.871 0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.108 -11.550 1.200 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.044 -10.881 2.421 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.147 -13.873 1.989 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.403 -13.085 2.925 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.605 -12.096 4.413 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.408 -13.013 3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.065 -14.149 5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.530 -15.054 4.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.689 -14.165 5.033 1.00 0.00 H new ATOM 528 N ILE A 37 5.503 -8.889 1.198 1.00 0.00 N ATOM 529 CA ILE A 37 5.807 -7.716 2.024 1.00 0.00 C ATOM 530 C ILE A 37 5.194 -7.965 3.407 1.00 0.00 C ATOM 531 O ILE A 37 4.170 -8.638 3.509 1.00 0.00 O ATOM 532 CB ILE A 37 5.277 -6.409 1.391 1.00 0.00 C ATOM 533 CG1 ILE A 37 5.947 -6.179 0.025 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.512 -5.196 2.310 1.00 0.00 C ATOM 535 CD1 ILE A 37 5.712 -4.798 -0.588 1.00 0.00 C ATOM 0 H ILE A 37 4.582 -9.283 1.390 1.00 0.00 H new ATOM 0 HA ILE A 37 6.886 -7.583 2.104 1.00 0.00 H new ATOM 0 HB ILE A 37 4.201 -6.515 1.254 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.021 -6.333 0.134 1.00 0.00 H new ATOM 0 HG13 ILE A 37 5.585 -6.935 -0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.126 -4.296 1.831 1.00 0.00 H new ATOM 0 HG22 ILE A 37 4.996 -5.352 3.258 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.580 -5.080 2.493 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.224 -4.734 -1.548 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.643 -4.643 -0.736 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.101 -4.031 0.082 1.00 0.00 H new ATOM 547 N ALA A 38 5.817 -7.441 4.469 1.00 0.00 N ATOM 548 CA ALA A 38 5.339 -7.579 5.843 1.00 0.00 C ATOM 549 C ALA A 38 4.150 -6.648 6.112 1.00 0.00 C ATOM 550 O ALA A 38 4.245 -5.706 6.902 1.00 0.00 O ATOM 551 CB ALA A 38 6.497 -7.323 6.814 1.00 0.00 C ATOM 0 H ALA A 38 6.680 -6.902 4.393 1.00 0.00 H new ATOM 0 HA ALA A 38 4.979 -8.596 5.997 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.142 -7.426 7.839 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.292 -8.046 6.631 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.882 -6.315 6.663 1.00 0.00 H new ATOM 557 N ILE A 39 3.030 -6.922 5.446 1.00 0.00 N ATOM 558 CA ILE A 39 1.743 -6.306 5.735 1.00 0.00 C ATOM 559 C ILE A 39 1.101 -7.055 6.911 1.00 0.00 C ATOM 560 O ILE A 39 1.329 -8.253 7.065 1.00 0.00 O ATOM 561 CB ILE A 39 0.884 -6.314 4.459 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.574 -5.604 3.278 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.496 -5.699 4.706 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.003 -4.155 3.536 1.00 0.00 C ATOM 0 H ILE A 39 2.994 -7.591 4.677 1.00 0.00 H new ATOM 0 HA ILE A 39 1.848 -5.263 6.033 1.00 0.00 H new ATOM 0 HB ILE A 39 0.757 -7.362 4.188 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.455 -6.180 2.995 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.897 -5.617 2.424 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.075 -5.722 3.783 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.016 -6.270 5.475 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.380 -4.667 5.037 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.477 -3.751 2.641 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.128 -3.555 3.785 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.710 -4.127 4.365 1.00 0.00 H new ATOM 576 N ASP A 40 0.377 -6.316 7.764 1.00 0.00 N ATOM 577 CA ASP A 40 -0.161 -6.726 9.063 1.00 0.00 C ATOM 578 C ASP A 40 -0.682 -5.438 9.719 1.00 0.00 C ATOM 579 O ASP A 40 -1.776 -4.969 9.420 1.00 0.00 O ATOM 580 CB ASP A 40 0.927 -7.470 9.880 1.00 0.00 C ATOM 581 CG ASP A 40 0.775 -7.409 11.394 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.093 -8.120 11.937 1.00 0.00 O ATOM 583 OD2 ASP A 40 1.520 -6.578 11.968 1.00 0.00 O ATOM 0 H ASP A 40 0.137 -5.349 7.546 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.979 -7.442 8.988 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.931 -8.517 9.576 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.900 -7.057 9.614 1.00 0.00 H new ATOM 588 N LYS A 41 0.149 -4.792 10.531 1.00 0.00 N ATOM 589 CA LYS A 41 -0.070 -3.500 11.147 1.00 0.00 C ATOM 590 C LYS A 41 1.316 -2.947 11.514 1.00 0.00 C ATOM 591 O LYS A 41 1.465 -2.194 12.477 1.00 0.00 O ATOM 592 CB LYS A 41 -0.993 -3.693 12.363 1.00 0.00 C ATOM 593 CG LYS A 41 -1.479 -2.375 12.987 1.00 0.00 C ATOM 594 CD LYS A 41 -1.262 -2.431 14.504 1.00 0.00 C ATOM 595 CE LYS A 41 -1.673 -1.115 15.175 1.00 0.00 C ATOM 596 NZ LYS A 41 -1.424 -1.145 16.631 1.00 0.00 N ATOM 0 H LYS A 41 1.052 -5.189 10.790 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.563 -2.784 10.490 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.859 -4.282 12.061 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.464 -4.270 13.121 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.935 -1.533 12.560 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.534 -2.219 12.763 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.840 -3.253 14.926 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.213 -2.638 14.716 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.119 -0.290 14.728 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.731 -0.927 14.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.714 -0.239 17.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.972 -1.917 17.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.411 -1.300 16.807 1.00 0.00 H new ATOM 610 N LYS A 42 2.333 -3.335 10.734 1.00 0.00 N ATOM 611 CA LYS A 42 3.698 -2.860 10.835 1.00 0.00 C ATOM 612 C LYS A 42 4.018 -2.096 9.558 1.00 0.00 C ATOM 613 O LYS A 42 3.737 -0.906 9.500 1.00 0.00 O ATOM 614 CB LYS A 42 4.663 -4.026 11.092 1.00 0.00 C ATOM 615 CG LYS A 42 4.623 -4.439 12.566 1.00 0.00 C ATOM 616 CD LYS A 42 5.645 -5.557 12.823 1.00 0.00 C ATOM 617 CE LYS A 42 6.049 -5.647 14.301 1.00 0.00 C ATOM 618 NZ LYS A 42 4.890 -5.882 15.186 1.00 0.00 N ATOM 0 H LYS A 42 2.210 -4.018 9.987 1.00 0.00 H new ATOM 0 HA LYS A 42 3.817 -2.188 11.685 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.394 -4.874 10.463 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.677 -3.734 10.817 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.844 -3.580 13.200 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.622 -4.781 12.830 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.225 -6.511 12.505 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.533 -5.381 12.216 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.771 -6.454 14.430 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.547 -4.723 14.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.223 -6.053 16.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.270 -5.047 15.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.360 -6.711 14.851 1.00 0.00 H new ATOM 632 N SER A 43 4.579 -2.754 8.534 1.00 0.00 N ATOM 633 CA SER A 43 5.139 -2.056 7.379 1.00 0.00 C ATOM 634 C SER A 43 4.103 -1.106 6.775 1.00 0.00 C ATOM 635 O SER A 43 4.339 0.103 6.687 1.00 0.00 O ATOM 636 CB SER A 43 5.685 -3.056 6.352 1.00 0.00 C ATOM 637 OG SER A 43 6.613 -2.403 5.510 1.00 0.00 O ATOM 0 H SER A 43 4.655 -3.770 8.486 1.00 0.00 H new ATOM 0 HA SER A 43 5.982 -1.447 7.707 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.165 -3.892 6.861 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.868 -3.469 5.760 1.00 0.00 H new ATOM 0 HG SER A 43 6.965 -3.041 4.854 1.00 0.00 H new ATOM 643 N ALA A 44 2.923 -1.661 6.450 1.00 0.00 N ATOM 644 CA ALA A 44 1.712 -0.958 6.017 1.00 0.00 C ATOM 645 C ALA A 44 1.569 0.399 6.706 1.00 0.00 C ATOM 646 O ALA A 44 1.332 1.443 6.102 1.00 0.00 O ATOM 647 CB ALA A 44 0.499 -1.824 6.376 1.00 0.00 C ATOM 0 H ALA A 44 2.785 -2.671 6.486 1.00 0.00 H new ATOM 0 HA ALA A 44 1.776 -0.786 4.943 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.414 -1.319 6.062 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.575 -2.785 5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.473 -1.985 7.454 1.00 0.00 H new ATOM 653 N HIS A 45 1.741 0.349 8.014 1.00 0.00 N ATOM 654 CA HIS A 45 1.412 1.393 8.957 1.00 0.00 C ATOM 655 C HIS A 45 2.646 2.147 9.424 1.00 0.00 C ATOM 656 O HIS A 45 2.550 3.029 10.280 1.00 0.00 O ATOM 657 CB HIS A 45 0.683 0.735 10.124 1.00 0.00 C ATOM 658 CG HIS A 45 -0.773 1.077 10.069 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.328 2.114 10.770 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.689 0.652 9.141 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.569 2.282 10.306 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.852 1.414 9.313 1.00 0.00 N ATOM 0 H HIS A 45 2.138 -0.472 8.470 1.00 0.00 H new ATOM 0 HA HIS A 45 0.775 2.139 8.481 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.814 -0.346 10.083 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.110 1.073 11.068 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.878 2.656 11.508 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.541 -0.129 8.410 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.261 3.022 10.680 1.00 0.00 H new ATOM 670 N LYS A 46 3.793 1.846 8.832 1.00 0.00 N ATOM 671 CA LYS A 46 5.054 2.446 9.220 1.00 0.00 C ATOM 672 C LYS A 46 5.367 3.447 8.130 1.00 0.00 C ATOM 673 O LYS A 46 5.197 4.652 8.331 1.00 0.00 O ATOM 674 CB LYS A 46 6.145 1.375 9.398 1.00 0.00 C ATOM 675 CG LYS A 46 7.505 2.014 9.721 1.00 0.00 C ATOM 676 CD LYS A 46 8.617 0.960 9.753 1.00 0.00 C ATOM 677 CE LYS A 46 9.972 1.640 10.009 1.00 0.00 C ATOM 678 NZ LYS A 46 11.105 0.697 9.906 1.00 0.00 N ATOM 0 H LYS A 46 3.872 1.176 8.067 1.00 0.00 H new ATOM 0 HA LYS A 46 5.003 2.943 10.189 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.861 0.693 10.200 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.227 0.781 8.488 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.740 2.773 8.974 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.452 2.521 10.685 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.414 0.228 10.534 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.644 0.418 8.808 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.110 2.449 9.292 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.967 2.091 11.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.995 1.203 10.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.990 -0.062 10.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.128 0.285 8.951 1.00 0.00 H new ATOM 692 N ASP A 47 5.781 2.905 6.988 1.00 0.00 N ATOM 693 CA ASP A 47 6.282 3.644 5.851 1.00 0.00 C ATOM 694 C ASP A 47 6.143 2.762 4.605 1.00 0.00 C ATOM 695 O ASP A 47 7.044 2.687 3.777 1.00 0.00 O ATOM 696 CB ASP A 47 7.733 4.061 6.142 1.00 0.00 C ATOM 697 CG ASP A 47 8.260 5.103 5.166 1.00 0.00 C ATOM 698 OD1 ASP A 47 7.475 6.019 4.833 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.457 5.004 4.831 1.00 0.00 O ATOM 0 H ASP A 47 5.773 1.897 6.831 1.00 0.00 H new ATOM 0 HA ASP A 47 5.715 4.557 5.669 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.795 4.457 7.156 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.373 3.179 6.104 1.00 0.00 H new ATOM 704 N ALA A 48 5.000 2.072 4.493 1.00 0.00 N ATOM 705 CA ALA A 48 4.638 1.284 3.323 1.00 0.00 C ATOM 706 C ALA A 48 3.322 1.797 2.750 1.00 0.00 C ATOM 707 O ALA A 48 3.310 2.301 1.630 1.00 0.00 O ATOM 708 CB ALA A 48 4.544 -0.198 3.678 1.00 0.00 C ATOM 0 H ALA A 48 4.294 2.050 5.229 1.00 0.00 H new ATOM 0 HA ALA A 48 5.414 1.391 2.565 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.272 -0.768 2.790 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.508 -0.545 4.051 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.785 -0.341 4.447 1.00 0.00 H new ATOM 714 N CYS A 49 2.211 1.684 3.497 1.00 0.00 N ATOM 715 CA CYS A 49 0.935 2.176 3.003 1.00 0.00 C ATOM 716 C CYS A 49 0.807 3.673 3.291 1.00 0.00 C ATOM 717 O CYS A 49 0.857 4.480 2.364 1.00 0.00 O ATOM 718 CB CYS A 49 -0.289 1.381 3.411 1.00 0.00 C ATOM 719 SG CYS A 49 -0.358 -0.381 2.961 1.00 0.00 S ATOM 0 H CYS A 49 2.179 1.263 4.426 1.00 0.00 H new ATOM 0 HA CYS A 49 0.954 2.020 1.924 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.387 1.452 4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.163 1.870 2.979 1.00 0.00 H new ATOM 724 N LYS A 50 0.630 4.081 4.557 1.00 0.00 N ATOM 725 CA LYS A 50 0.431 5.486 4.930 1.00 0.00 C ATOM 726 C LYS A 50 1.687 6.374 4.791 1.00 0.00 C ATOM 727 O LYS A 50 2.051 7.103 5.718 1.00 0.00 O ATOM 728 CB LYS A 50 -0.236 5.584 6.317 1.00 0.00 C ATOM 729 CG LYS A 50 0.282 4.611 7.396 1.00 0.00 C ATOM 730 CD LYS A 50 0.781 5.301 8.675 1.00 0.00 C ATOM 731 CE LYS A 50 2.210 5.850 8.481 1.00 0.00 C ATOM 732 NZ LYS A 50 3.098 5.587 9.632 1.00 0.00 N ATOM 0 H LYS A 50 0.621 3.442 5.352 1.00 0.00 H new ATOM 0 HA LYS A 50 -0.253 5.909 4.194 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.110 6.602 6.686 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.306 5.420 6.194 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.517 3.917 7.658 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.094 4.018 6.975 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.107 6.115 8.941 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.768 4.593 9.504 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.645 5.404 7.586 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.159 6.925 8.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.079 5.494 9.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.035 6.376 10.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.806 4.706 10.101 1.00 0.00 H new ATOM 746 N THR A 51 2.298 6.399 3.605 1.00 0.00 N ATOM 747 CA THR A 51 3.399 7.281 3.244 1.00 0.00 C ATOM 748 C THR A 51 3.237 7.742 1.788 1.00 0.00 C ATOM 749 O THR A 51 2.992 8.926 1.540 1.00 0.00 O ATOM 750 CB THR A 51 4.746 6.609 3.573 1.00 0.00 C ATOM 751 OG1 THR A 51 5.790 7.549 3.531 1.00 0.00 O ATOM 752 CG2 THR A 51 5.120 5.408 2.695 1.00 0.00 C ATOM 0 H THR A 51 2.025 5.779 2.842 1.00 0.00 H new ATOM 0 HA THR A 51 3.383 8.192 3.842 1.00 0.00 H new ATOM 0 HB THR A 51 4.607 6.212 4.579 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.445 7.342 4.230 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.085 5.012 3.012 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.359 4.634 2.795 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.182 5.724 1.654 1.00 0.00 H new ATOM 760 N CYS A 52 3.290 6.804 0.834 1.00 0.00 N ATOM 761 CA CYS A 52 3.464 7.036 -0.600 1.00 0.00 C ATOM 762 C CYS A 52 2.122 7.394 -1.268 1.00 0.00 C ATOM 763 O CYS A 52 1.666 6.789 -2.232 1.00 0.00 O ATOM 764 CB CYS A 52 4.103 5.796 -1.171 1.00 0.00 C ATOM 765 SG CYS A 52 4.500 6.008 -2.935 1.00 0.00 S ATOM 0 H CYS A 52 3.208 5.812 1.056 1.00 0.00 H new ATOM 0 HA CYS A 52 4.111 7.892 -0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.013 5.565 -0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.430 4.948 -1.047 1.00 0.00 H new ATOM 770 N HIS A 53 1.473 8.404 -0.699 1.00 0.00 N ATOM 771 CA HIS A 53 0.166 8.934 -1.070 1.00 0.00 C ATOM 772 C HIS A 53 0.131 10.435 -0.752 1.00 0.00 C ATOM 773 O HIS A 53 -0.538 11.212 -1.434 1.00 0.00 O ATOM 774 CB HIS A 53 -0.948 8.180 -0.320 1.00 0.00 C ATOM 775 CG HIS A 53 -0.931 6.684 -0.544 1.00 0.00 C ATOM 776 ND1 HIS A 53 -0.269 5.765 0.237 1.00 0.00 N ATOM 777 CD2 HIS A 53 -1.346 6.026 -1.675 1.00 0.00 C ATOM 778 CE1 HIS A 53 -0.262 4.601 -0.426 1.00 0.00 C ATOM 779 NE2 HIS A 53 -0.903 4.699 -1.599 1.00 0.00 N ATOM 0 H HIS A 53 1.875 8.910 0.090 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.003 8.793 -2.138 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.853 8.379 0.747 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.915 8.574 -0.633 1.00 0.00 H new ATOM 0 HD1 HIS A 53 0.142 5.938 1.154 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -1.916 6.457 -2.485 1.00 0.00 H new ATOM 0 HE1 HIS A 53 0.202 3.697 -0.061 1.00 0.00 H new ATOM 787 N LYS A 54 0.868 10.853 0.286 1.00 0.00 N ATOM 788 CA LYS A 54 1.022 12.237 0.709 1.00 0.00 C ATOM 789 C LYS A 54 1.863 13.004 -0.320 1.00 0.00 C ATOM 790 O LYS A 54 3.006 13.366 -0.054 1.00 0.00 O ATOM 791 CB LYS A 54 1.693 12.235 2.089 1.00 0.00 C ATOM 792 CG LYS A 54 0.844 11.518 3.149 1.00 0.00 C ATOM 793 CD LYS A 54 1.749 11.056 4.296 1.00 0.00 C ATOM 794 CE LYS A 54 0.921 10.393 5.405 1.00 0.00 C ATOM 795 NZ LYS A 54 1.771 9.681 6.379 1.00 0.00 N ATOM 0 H LYS A 54 1.392 10.203 0.873 1.00 0.00 H new ATOM 0 HA LYS A 54 0.055 12.735 0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.666 11.749 2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.872 13.263 2.405 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.072 12.188 3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.334 10.663 2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.492 10.353 3.919 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.294 11.908 4.702 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.334 11.152 5.922 1.00 0.00 H new ATOM 0 HE3 LYS A 54 0.214 9.692 4.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.561 8.663 6.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.772 9.836 6.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.580 10.042 7.336 1.00 0.00 H new ATOM 809 N SER A 55 1.300 13.224 -1.508 1.00 0.00 N ATOM 810 CA SER A 55 1.974 13.880 -2.619 1.00 0.00 C ATOM 811 C SER A 55 0.953 14.603 -3.497 1.00 0.00 C ATOM 812 O SER A 55 1.107 15.791 -3.769 1.00 0.00 O ATOM 813 CB SER A 55 2.791 12.842 -3.401 1.00 0.00 C ATOM 814 OG SER A 55 3.494 13.445 -4.468 1.00 0.00 O ATOM 0 H SER A 55 0.344 12.944 -1.725 1.00 0.00 H new ATOM 0 HA SER A 55 2.666 14.636 -2.248 1.00 0.00 H new ATOM 0 HB2 SER A 55 3.495 12.349 -2.731 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.127 12.070 -3.790 1.00 0.00 H new ATOM 0 HG SER A 55 4.007 12.763 -4.949 1.00 0.00 H new ATOM 820 N ASN A 56 -0.094 13.893 -3.931 1.00 0.00 N ATOM 821 CA ASN A 56 -1.115 14.445 -4.819 1.00 0.00 C ATOM 822 C ASN A 56 -2.478 13.846 -4.490 1.00 0.00 C ATOM 823 O ASN A 56 -3.424 14.572 -4.207 1.00 0.00 O ATOM 824 CB ASN A 56 -0.728 14.167 -6.279 1.00 0.00 C ATOM 825 CG ASN A 56 -1.817 14.630 -7.244 1.00 0.00 C ATOM 826 OD1 ASN A 56 -1.802 15.765 -7.704 1.00 0.00 O ATOM 827 ND2 ASN A 56 -2.769 13.757 -7.567 1.00 0.00 N ATOM 0 H ASN A 56 -0.255 12.919 -3.675 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.179 15.524 -4.675 1.00 0.00 H new ATOM 0 HB2 ASN A 56 0.207 14.677 -6.512 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.551 13.100 -6.413 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -3.511 14.027 -8.213 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -2.756 12.818 -7.169 1.00 0.00 H new ATOM 834 N ASN A 57 -2.538 12.512 -4.537 1.00 0.00 N ATOM 835 CA ASN A 57 -3.682 11.627 -4.339 1.00 0.00 C ATOM 836 C ASN A 57 -4.964 12.300 -3.844 1.00 0.00 C ATOM 837 O ASN A 57 -5.910 12.454 -4.611 1.00 0.00 O ATOM 838 CB ASN A 57 -3.270 10.482 -3.406 1.00 0.00 C ATOM 839 CG ASN A 57 -2.130 9.656 -3.995 1.00 0.00 C ATOM 840 OD1 ASN A 57 -1.088 10.199 -4.362 1.00 0.00 O ATOM 841 ND2 ASN A 57 -2.314 8.352 -4.101 1.00 0.00 N ATOM 0 H ASN A 57 -1.696 11.972 -4.736 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.949 11.255 -5.328 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.964 10.890 -2.443 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -4.129 9.837 -3.221 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -1.580 7.764 -4.497 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -3.190 7.933 -3.787 1.00 0.00 H new ATOM 848 N GLY A 58 -5.023 12.636 -2.550 1.00 0.00 N ATOM 849 CA GLY A 58 -6.225 13.150 -1.907 1.00 0.00 C ATOM 850 C GLY A 58 -6.502 12.414 -0.595 1.00 0.00 C ATOM 851 O GLY A 58 -6.278 12.990 0.472 1.00 0.00 O ATOM 0 H GLY A 58 -4.226 12.556 -1.918 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -6.110 14.216 -1.713 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.077 13.038 -2.578 1.00 0.00 H new ATOM 855 N PRO A 59 -6.979 11.155 -0.640 1.00 0.00 N ATOM 856 CA PRO A 59 -7.350 10.367 0.535 1.00 0.00 C ATOM 857 C PRO A 59 -6.118 10.005 1.372 1.00 0.00 C ATOM 858 O PRO A 59 -5.629 8.880 1.354 1.00 0.00 O ATOM 859 CB PRO A 59 -8.094 9.146 -0.019 1.00 0.00 C ATOM 860 CG PRO A 59 -7.490 8.964 -1.408 1.00 0.00 C ATOM 861 CD PRO A 59 -7.247 10.402 -1.858 1.00 0.00 C ATOM 0 HA PRO A 59 -7.989 10.918 1.225 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -7.941 8.265 0.604 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.169 9.319 -0.068 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -6.565 8.388 -1.375 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.169 8.439 -2.079 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.405 10.460 -2.548 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.116 10.801 -2.382 1.00 0.00 H new ATOM 869 N THR A 60 -5.627 10.991 2.121 1.00 0.00 N ATOM 870 CA THR A 60 -4.391 10.939 2.884 1.00 0.00 C ATOM 871 C THR A 60 -4.636 11.210 4.373 1.00 0.00 C ATOM 872 O THR A 60 -3.764 10.926 5.191 1.00 0.00 O ATOM 873 CB THR A 60 -3.425 11.969 2.284 1.00 0.00 C ATOM 874 OG1 THR A 60 -4.066 13.226 2.159 1.00 0.00 O ATOM 875 CG2 THR A 60 -2.931 11.526 0.903 1.00 0.00 C ATOM 0 H THR A 60 -6.106 11.887 2.214 1.00 0.00 H new ATOM 0 HA THR A 60 -3.961 9.940 2.822 1.00 0.00 H new ATOM 0 HB THR A 60 -2.571 12.051 2.957 1.00 0.00 H new ATOM 0 HG1 THR A 60 -4.750 13.176 1.459 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.248 12.276 0.503 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.411 10.572 0.991 1.00 0.00 H new ATOM 0 HG23 THR A 60 -3.782 11.415 0.231 1.00 0.00 H new ATOM 883 N LYS A 61 -5.808 11.761 4.723 1.00 0.00 N ATOM 884 CA LYS A 61 -6.123 12.236 6.068 1.00 0.00 C ATOM 885 C LYS A 61 -5.866 11.182 7.149 1.00 0.00 C ATOM 886 O LYS A 61 -5.186 11.455 8.136 1.00 0.00 O ATOM 887 CB LYS A 61 -7.518 12.875 6.120 1.00 0.00 C ATOM 888 CG LYS A 61 -8.610 11.836 5.892 1.00 0.00 C ATOM 889 CD LYS A 61 -10.000 12.432 5.630 1.00 0.00 C ATOM 890 CE LYS A 61 -10.520 13.226 6.840 1.00 0.00 C ATOM 891 NZ LYS A 61 -11.925 13.655 6.662 1.00 0.00 N ATOM 0 H LYS A 61 -6.574 11.889 4.062 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.421 13.034 6.310 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.665 13.355 7.088 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.592 13.656 5.363 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.330 11.210 5.045 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.665 11.185 6.765 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.957 13.085 4.758 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -10.700 11.631 5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.440 12.612 7.737 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.891 14.102 6.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.235 14.187 7.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -11.999 14.262 5.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -12.531 12.818 6.539 1.00 0.00 H new ATOM 905 N CYS A 62 -6.417 9.989 6.924 1.00 0.00 N ATOM 906 CA CYS A 62 -6.280 8.790 7.739 1.00 0.00 C ATOM 907 C CYS A 62 -7.101 7.680 7.078 1.00 0.00 C ATOM 908 O CYS A 62 -6.543 6.767 6.473 1.00 0.00 O ATOM 909 CB CYS A 62 -6.702 9.015 9.179 1.00 0.00 C ATOM 910 SG CYS A 62 -7.014 7.457 10.085 1.00 0.00 S ATOM 0 H CYS A 62 -7.011 9.828 6.111 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.229 8.505 7.788 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.926 9.580 9.695 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.605 9.626 9.196 1.00 0.00 H new ATOM 915 N GLY A 63 -8.429 7.791 7.137 1.00 0.00 N ATOM 916 CA GLY A 63 -9.342 6.842 6.517 1.00 0.00 C ATOM 917 C GLY A 63 -9.370 7.038 5.003 1.00 0.00 C ATOM 918 O GLY A 63 -10.364 7.510 4.459 1.00 0.00 O ATOM 0 H GLY A 63 -8.902 8.553 7.623 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.032 5.824 6.752 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.344 6.973 6.925 1.00 0.00 H new ATOM 922 N GLY A 64 -8.264 6.700 4.335 1.00 0.00 N ATOM 923 CA GLY A 64 -8.106 6.797 2.888 1.00 0.00 C ATOM 924 C GLY A 64 -7.865 5.436 2.230 1.00 0.00 C ATOM 925 O GLY A 64 -7.526 5.370 1.051 1.00 0.00 O ATOM 0 H GLY A 64 -7.432 6.341 4.803 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.999 7.251 2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.271 7.459 2.661 1.00 0.00 H new ATOM 929 N CYS A 65 -8.030 4.356 2.999 1.00 0.00 N ATOM 930 CA CYS A 65 -7.775 2.978 2.591 1.00 0.00 C ATOM 931 C CYS A 65 -8.910 2.138 3.155 1.00 0.00 C ATOM 932 O CYS A 65 -9.643 1.480 2.425 1.00 0.00 O ATOM 933 CB CYS A 65 -6.437 2.526 3.131 1.00 0.00 C ATOM 934 SG CYS A 65 -5.131 3.371 2.205 1.00 0.00 S ATOM 0 H CYS A 65 -8.359 4.424 3.962 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.736 2.878 1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.359 2.758 4.193 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.334 1.445 3.032 1.00 0.00 H new ATOM 939 N HIS A 66 -9.061 2.217 4.478 1.00 0.00 N ATOM 940 CA HIS A 66 -10.132 1.591 5.222 1.00 0.00 C ATOM 941 C HIS A 66 -11.484 2.196 4.855 1.00 0.00 C ATOM 942 O HIS A 66 -11.803 3.296 5.303 1.00 0.00 O ATOM 943 CB HIS A 66 -9.842 1.765 6.715 1.00 0.00 C ATOM 944 CG HIS A 66 -8.538 1.134 7.104 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.248 -0.203 7.014 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.413 1.785 7.527 1.00 0.00 C ATOM 947 CE1 HIS A 66 -6.979 -0.362 7.417 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.423 0.822 7.741 1.00 0.00 N ATOM 0 H HIS A 66 -8.415 2.738 5.072 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.181 0.531 4.974 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.820 2.827 6.960 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.649 1.320 7.297 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.880 -0.939 6.699 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.308 2.850 7.670 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.470 -1.313 7.474 1.00 0.00 H new ATOM 956 N ILE A 67 -12.288 1.470 4.076 1.00 0.00 N ATOM 957 CA ILE A 67 -13.669 1.836 3.809 1.00 0.00 C ATOM 958 C ILE A 67 -14.503 1.302 4.973 1.00 0.00 C ATOM 959 O ILE A 67 -14.549 0.092 5.192 1.00 0.00 O ATOM 960 CB ILE A 67 -14.129 1.262 2.456 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.262 1.837 1.319 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.611 1.600 2.221 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.496 1.130 -0.020 1.00 0.00 C ATOM 0 H ILE A 67 -11.993 0.610 3.614 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.786 2.917 3.735 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.014 0.178 2.469 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -13.477 2.900 1.206 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -12.210 1.751 1.591 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.930 1.191 1.262 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.214 1.167 3.019 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.741 2.682 2.215 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.859 1.577 -0.783 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.255 0.072 0.080 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -14.541 1.238 -0.311 1.00 0.00 H new ATOM 975 N LYS A 68 -15.143 2.200 5.718 1.00 0.00 N ATOM 976 CA LYS A 68 -16.054 1.900 6.805 1.00 0.00 C ATOM 977 C LYS A 68 -17.124 2.987 6.797 1.00 0.00 C ATOM 978 O LYS A 68 -16.866 4.012 6.123 1.00 0.00 O ATOM 979 CB LYS A 68 -15.291 1.896 8.137 1.00 0.00 C ATOM 980 CG LYS A 68 -16.035 1.061 9.185 1.00 0.00 C ATOM 981 CD LYS A 68 -15.347 1.169 10.553 1.00 0.00 C ATOM 982 CE LYS A 68 -15.972 0.234 11.597 1.00 0.00 C ATOM 983 NZ LYS A 68 -15.850 -1.193 11.225 1.00 0.00 N ATOM 984 OXT LYS A 68 -18.154 2.782 7.474 1.00 0.00 O ATOM 0 H LYS A 68 -15.031 3.203 5.568 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.509 0.917 6.684 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -14.290 1.492 7.987 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -15.172 2.918 8.497 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -17.067 1.403 9.263 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -16.067 0.018 8.870 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -14.289 0.932 10.444 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -15.408 2.198 10.907 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -15.490 0.397 12.561 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -17.025 0.485 11.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -16.098 -1.787 12.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -16.494 -1.402 10.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -14.871 -1.394 10.936 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.665 -7.099 -5.046 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.742 -9.681 -2.941 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.261 -9.294 -7.157 1.00 0.00 C HETATM 1002 CHC HEC A 69 5.008 -4.549 -7.300 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.170 -4.864 -2.792 1.00 0.00 C HETATM 1004 NA HEC A 69 5.016 -9.098 -5.006 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.519 -9.950 -4.067 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.860 -11.281 -4.480 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.677 -11.183 -5.584 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.693 -9.793 -5.975 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.340 -12.332 -6.305 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.198 -12.515 -3.929 1.00 0.00 C HETATM 1011 CBA HEC A 69 2.695 -12.578 -4.289 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.406 -12.432 -5.792 1.00 0.00 C HETATM 1013 O1A HEC A 69 3.108 -13.107 -6.572 1.00 0.00 O HETATM 1014 O2A HEC A 69 1.471 -11.676 -6.152 1.00 0.00 O HETATM 1015 NB HEC A 69 5.549 -6.931 -6.878 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.148 -7.953 -7.556 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.598 -7.418 -8.824 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.228 -6.088 -8.870 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.549 -5.795 -7.629 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.248 -8.204 -9.940 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.433 -5.113 -10.022 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.678 -5.510 -11.291 1.00 0.00 C HETATM 1023 NC HEC A 69 4.235 -5.067 -5.021 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.462 -4.234 -6.065 1.00 0.00 C HETATM 1025 C2C HEC A 69 4.013 -2.917 -5.682 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.604 -2.991 -4.370 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.653 -4.378 -3.995 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.995 -1.678 -6.537 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.330 -1.840 -3.426 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.017 -1.105 -3.696 1.00 0.00 C HETATM 1031 ND HEC A 69 3.661 -7.244 -3.180 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.160 -6.202 -2.472 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.534 -6.722 -1.287 1.00 0.00 C HETATM 1034 C3D HEC A 69 2.685 -8.086 -1.319 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.401 -8.406 -2.534 1.00 0.00 C HETATM 1036 CMD HEC A 69 1.773 -5.914 -0.264 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.141 -9.042 -0.289 1.00 0.00 C HETATM 1038 CBD HEC A 69 0.630 -9.226 -0.423 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.059 -9.755 0.875 1.00 0.00 C HETATM 1040 O1D HEC A 69 -0.174 -10.980 0.941 1.00 0.00 O HETATM 1041 O2D HEC A 69 -0.136 -8.924 1.786 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.431 -5.160 0.167 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 0.926 -5.424 -0.744 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.411 -6.574 0.525 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 5.009 -1.446 -6.862 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.364 -1.847 -7.410 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.599 -0.843 -5.959 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.168 -8.660 -9.576 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.567 -8.984 -10.281 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.478 -7.536 -10.770 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 6.996 -12.864 -5.616 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.578 -13.015 -6.680 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.925 -11.948 -7.141 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.160 -8.276 -0.677 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.410 -9.918 -1.236 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.031 -0.693 -4.705 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.184 -1.801 -3.600 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.898 -0.296 -2.976 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 6.019 -6.490 -11.626 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.609 -5.550 -11.081 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.867 -4.774 -12.072 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 2.288 -13.528 -3.942 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.169 -11.790 -3.750 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 2.635 -10.008 -0.394 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.374 -8.671 0.709 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 4.701 -13.400 -4.318 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.312 -12.534 -2.845 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.779 -4.153 -2.064 1.00 0.00 H new HETATM 0 HHC HEC A 69 5.016 -3.773 -8.065 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.817 -9.980 -7.796 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.384 -10.523 -2.349 1.00 0.00 H new HETATM 0 H2D HEC A 69 -1.082 -8.934 2.041 1.00 0.00 H new HETATM 0 H2A HEC A 69 1.827 -10.965 -6.725 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.050 3.293 -2.976 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.239 5.115 -4.967 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.719 1.960 -1.207 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.159 1.410 -1.045 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.630 4.884 -4.476 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.100 3.533 -3.038 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.771 4.322 -3.938 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.182 4.194 -3.650 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.308 3.350 -2.569 1.00 0.00 C HETATM 1083 C4A HEC A 70 -3.985 2.894 -2.215 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.587 2.962 -1.865 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.308 4.909 -4.366 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.604 6.296 -3.784 1.00 0.00 C HETATM 1087 CGA HEC A 70 -5.424 7.243 -3.965 1.00 0.00 C HETATM 1088 O1A HEC A 70 -4.628 7.374 -3.012 1.00 0.00 O HETATM 1089 O2A HEC A 70 -5.293 7.795 -5.077 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.247 1.889 -1.440 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.431 1.517 -0.881 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.143 0.528 0.133 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.769 0.416 0.237 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.210 1.253 -0.806 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.190 -0.287 0.844 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.037 -0.473 1.182 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.026 -1.942 0.741 1.00 0.00 C HETATM 1098 NC HEC A 70 1.023 3.139 -2.819 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.695 2.310 -1.966 1.00 0.00 C HETATM 1100 C2C HEC A 70 3.110 2.560 -2.131 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.232 3.579 -3.058 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.902 3.912 -3.509 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.221 1.930 -1.311 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.491 4.289 -3.538 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.833 3.593 -3.297 1.00 0.00 C HETATM 1106 ND HEC A 70 -0.841 4.732 -4.474 1.00 0.00 N HETATM 1107 C1D HEC A 70 0.351 5.203 -4.923 1.00 0.00 C HETATM 1108 C2D HEC A 70 0.077 6.130 -5.994 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.287 6.170 -6.163 1.00 0.00 C HETATM 1110 C4D HEC A 70 -1.870 5.301 -5.165 1.00 0.00 C HETATM 1111 CMD HEC A 70 1.103 6.878 -6.811 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.006 6.937 -7.249 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.086 6.117 -8.546 1.00 0.00 C HETATM 1114 CGD HEC A 70 -1.800 6.918 -9.810 1.00 0.00 C HETATM 1115 O1D HEC A 70 -0.884 7.772 -9.794 1.00 0.00 O HETATM 1116 O2D HEC A 70 -2.429 6.610 -10.845 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.705 7.505 -6.153 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.749 6.166 -7.324 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.597 7.504 -7.546 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.088 2.187 -0.260 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.189 0.847 -1.426 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.185 2.303 -1.657 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.872 0.379 1.374 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.750 -0.875 0.116 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.708 -0.956 1.557 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.070 3.855 -1.469 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.257 2.471 -2.571 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.359 2.279 -1.046 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.377 5.291 -8.485 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.081 5.678 -8.625 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.978 3.443 -2.227 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.838 2.627 -3.802 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.640 4.212 -3.690 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -1.000 -2.309 0.723 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.459 -2.026 -0.256 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.611 -2.537 1.442 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -7.485 6.715 -4.270 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -6.838 6.204 -2.723 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.011 7.192 -6.914 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -1.486 7.876 -7.440 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.053 5.011 -5.421 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.210 4.299 -4.313 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.472 5.426 -4.907 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.851 0.790 -0.475 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.561 1.555 -0.645 1.00 0.00 H new HETATM 0 HHA HEC A 70 -3.931 5.611 -5.647 1.00 0.00 H new HETATM 0 H2D HEC A 70 -2.197 5.695 -11.108 1.00 0.00 H new HETATM 0 H2A HEC A 70 -4.825 8.649 -4.965 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.641 1.145 8.492 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.382 -2.224 9.232 1.00 0.00 C HETATM 1151 CHB HEC A 71 -5.986 1.817 11.582 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.692 4.512 7.681 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.555 0.500 5.182 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.093 0.003 10.122 1.00 0.00 N HETATM 1155 C1A HEC A 71 -4.890 -1.351 10.213 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.379 -1.755 11.516 1.00 0.00 C HETATM 1157 C3A HEC A 71 -5.690 -0.608 12.214 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.626 0.494 11.282 1.00 0.00 C HETATM 1159 CMA HEC A 71 -5.953 -0.518 13.701 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.675 -3.169 11.973 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.099 -3.622 11.608 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.010 -3.777 12.822 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.343 -2.756 13.464 1.00 0.00 O HETATM 1164 O2A HEC A 71 -8.404 -4.927 13.113 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.298 2.849 9.428 1.00 0.00 N HETATM 1166 C1B HEC A 71 -5.808 2.888 10.695 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.087 4.275 10.999 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.635 5.032 9.938 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.183 4.112 8.923 1.00 0.00 C HETATM 1170 CMB HEC A 71 -6.766 4.789 12.241 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.460 6.538 9.871 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.253 7.041 10.664 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.183 2.313 6.741 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.300 3.660 6.680 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.966 4.094 5.343 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.749 2.962 4.600 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.804 1.832 5.518 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.961 5.510 4.798 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.604 2.935 3.085 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.546 3.890 2.520 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.994 -0.552 7.419 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.621 -0.568 6.096 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.320 -1.942 5.764 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.534 -2.708 6.889 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.981 -1.820 7.943 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.924 -2.476 4.410 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.374 -4.213 6.978 1.00 0.00 C HETATM 1188 CBD HEC A 71 -3.976 -5.015 5.823 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.195 -6.456 6.251 1.00 0.00 C HETATM 1190 O1D HEC A 71 -5.379 -6.840 6.336 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.178 -7.132 6.504 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.718 -2.272 3.692 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -2.005 -1.991 4.082 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.763 -3.552 4.476 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.960 5.937 4.884 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.257 6.117 5.368 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.662 5.495 3.750 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -7.766 4.361 12.312 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.185 4.503 13.118 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -6.839 5.876 12.193 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -6.803 -1.149 13.959 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.072 -0.855 14.247 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.173 0.515 13.970 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -4.922 -4.570 5.515 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -3.311 -4.980 4.960 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.799 4.915 2.792 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.569 3.636 2.932 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -2.517 3.799 1.434 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.369 6.770 11.713 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.344 6.587 10.270 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.185 8.125 10.575 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.539 -2.898 10.922 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.046 -4.573 11.078 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.310 -4.443 7.040 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.829 -4.554 7.908 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.954 -3.851 11.523 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.543 -3.233 13.053 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.293 0.273 4.148 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.614 5.582 7.491 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.428 2.023 12.557 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.293 -3.280 9.486 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.445 -8.031 6.788 1.00 0.00 H new HETATM 0 H2A HEC A 71 -7.913 -5.253 13.896 1.00 0.00 H new