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 -75:sc= 0.969 USER MOD Set 1.2: A 34 CYS SG : rot -141:sc= 1.6! USER MOD Set 2.1: A 6 CYS SG : rot 149:sc= -1.08! USER MOD Set 2.2: A 13 CYS SG : rot -129:sc= 1.22 USER MOD Set 2.3: A 27 CYS SG : rot 73:sc= 0.654 USER MOD Set 2.4: A 33 CYS SG : rot -125:sc= 1.3 USER MOD Single : A 1 PHE N :NH3+ -103:sc= 0.112 (180deg=-0.266) USER MOD Single : A 5 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0528) USER MOD Single : A 7 ASN : amide:sc= 1.2 K(o=1.2,f=-0.45) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -166:sc= -0.0581 (180deg=-0.341) USER MOD Single : A 12 THR OG1 : rot -170:sc= -0.448 USER MOD Single : A 14 LYS NZ :NH3+ -138:sc= 0.636 (180deg=-0.468!) USER MOD Single : A 15 ASN : amide:sc=-0.000868 K(o=-0.00087,f=-1.3) USER MOD Single : A 16 ASN : amide:sc= -0.743! X(o=-0.74!,f=-0.29) USER MOD Single : A 19 LYS NZ :NH3+ -138:sc= -0.023 (180deg=-1.79) USER MOD Single : A 20 ASN : amide:sc= -0.0113 K(o=-0.011,f=-1) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -151:sc= 0.0839 (180deg=-0.115) USER MOD Single : A 30 SER OG : rot 8:sc= 0.987 USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= -0.216 (180deg=-0.304) USER MOD Single : A 36 THR OG1 : rot -67:sc= 1.07 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0.105 USER MOD Single : A 42 SER OG : rot 51:sc= 0.116 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 8.807 -12.595 0.726 1.00 0.00 N ATOM 2 CA PHE A 1 7.906 -13.171 1.747 1.00 0.00 C ATOM 3 C PHE A 1 6.712 -12.257 2.005 1.00 0.00 C ATOM 4 O PHE A 1 5.616 -12.497 1.496 1.00 0.00 O ATOM 5 CB PHE A 1 8.664 -13.416 3.054 1.00 0.00 C ATOM 6 CG PHE A 1 9.825 -14.359 2.919 1.00 0.00 C ATOM 7 CD1 PHE A 1 9.616 -15.703 2.651 1.00 0.00 C ATOM 8 CD2 PHE A 1 11.125 -13.902 3.063 1.00 0.00 C ATOM 9 CE1 PHE A 1 10.682 -16.572 2.529 1.00 0.00 C ATOM 10 CE2 PHE A 1 12.196 -14.767 2.943 1.00 0.00 C ATOM 11 CZ PHE A 1 11.974 -16.103 2.675 1.00 0.00 C ATOM 0 H1 PHE A 1 8.661 -13.082 -0.181 1.00 0.00 H new ATOM 0 H2 PHE A 1 8.600 -11.582 0.612 1.00 0.00 H new ATOM 0 H3 PHE A 1 9.795 -12.715 1.028 1.00 0.00 H new ATOM 0 HA PHE A 1 7.536 -14.123 1.365 1.00 0.00 H new ATOM 0 HB2 PHE A 1 9.027 -12.462 3.436 1.00 0.00 H new ATOM 0 HB3 PHE A 1 7.971 -13.813 3.795 1.00 0.00 H new ATOM 0 HD1 PHE A 1 8.608 -16.074 2.536 1.00 0.00 H new ATOM 0 HD2 PHE A 1 11.303 -12.857 3.271 1.00 0.00 H new ATOM 0 HE1 PHE A 1 10.507 -17.617 2.320 1.00 0.00 H new ATOM 0 HE2 PHE A 1 13.205 -14.399 3.059 1.00 0.00 H new ATOM 0 HZ PHE A 1 12.809 -16.781 2.580 1.00 0.00 H new ATOM 21 N PHE A 2 6.936 -11.192 2.770 1.00 0.00 N ATOM 22 CA PHE A 2 5.861 -10.282 3.156 1.00 0.00 C ATOM 23 C PHE A 2 5.203 -9.670 1.928 1.00 0.00 C ATOM 24 O PHE A 2 3.979 -9.669 1.798 1.00 0.00 O ATOM 25 CB PHE A 2 6.390 -9.177 4.070 1.00 0.00 C ATOM 26 CG PHE A 2 7.068 -9.693 5.308 1.00 0.00 C ATOM 27 CD1 PHE A 2 6.327 -10.235 6.344 1.00 0.00 C ATOM 28 CD2 PHE A 2 8.447 -9.644 5.430 1.00 0.00 C ATOM 29 CE1 PHE A 2 6.948 -10.718 7.480 1.00 0.00 C ATOM 30 CE2 PHE A 2 9.074 -10.126 6.562 1.00 0.00 C ATOM 31 CZ PHE A 2 8.324 -10.664 7.587 1.00 0.00 C ATOM 0 H PHE A 2 7.854 -10.938 3.135 1.00 0.00 H new ATOM 0 HA PHE A 2 5.114 -10.859 3.700 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.094 -8.560 3.511 1.00 0.00 H new ATOM 0 HB3 PHE A 2 5.562 -8.531 4.362 1.00 0.00 H new ATOM 0 HD1 PHE A 2 5.251 -10.281 6.263 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.039 -9.224 4.630 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.359 -11.137 8.282 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.150 -10.082 6.645 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.812 -11.043 8.473 1.00 0.00 H new ATOM 41 N ASP A 3 6.013 -9.170 1.007 1.00 0.00 N ATOM 42 CA ASP A 3 5.468 -8.580 -0.200 1.00 0.00 C ATOM 43 C ASP A 3 5.351 -9.609 -1.314 1.00 0.00 C ATOM 44 O ASP A 3 5.056 -9.269 -2.457 1.00 0.00 O ATOM 45 CB ASP A 3 6.262 -7.358 -0.659 1.00 0.00 C ATOM 46 CG ASP A 3 7.695 -7.665 -1.042 1.00 0.00 C ATOM 47 OD1 ASP A 3 8.483 -8.050 -0.155 1.00 0.00 O ATOM 48 OD2 ASP A 3 8.047 -7.515 -2.228 1.00 0.00 O ATOM 0 H ASP A 3 7.031 -9.161 1.072 1.00 0.00 H new ATOM 0 HA ASP A 3 4.465 -8.232 0.046 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.756 -6.908 -1.514 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.261 -6.615 0.139 1.00 0.00 H new ATOM 53 N GLU A 4 5.572 -10.871 -0.977 1.00 0.00 N ATOM 54 CA GLU A 4 5.188 -11.957 -1.864 1.00 0.00 C ATOM 55 C GLU A 4 3.699 -12.182 -1.669 1.00 0.00 C ATOM 56 O GLU A 4 2.952 -12.436 -2.614 1.00 0.00 O ATOM 57 CB GLU A 4 5.982 -13.234 -1.568 1.00 0.00 C ATOM 58 CG GLU A 4 5.686 -14.373 -2.533 1.00 0.00 C ATOM 59 CD GLU A 4 6.042 -14.033 -3.968 1.00 0.00 C ATOM 60 OE1 GLU A 4 5.213 -13.414 -4.667 1.00 0.00 O ATOM 61 OE2 GLU A 4 7.155 -14.382 -4.408 1.00 0.00 O ATOM 0 H GLU A 4 6.011 -11.166 -0.105 1.00 0.00 H new ATOM 0 HA GLU A 4 5.408 -11.697 -2.899 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.047 -13.006 -1.604 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.760 -13.562 -0.553 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.242 -15.258 -2.225 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.627 -14.626 -2.476 1.00 0.00 H new ATOM 68 N LYS A 5 3.277 -12.048 -0.414 1.00 0.00 N ATOM 69 CA LYS A 5 1.869 -11.984 -0.077 1.00 0.00 C ATOM 70 C LYS A 5 1.248 -10.764 -0.747 1.00 0.00 C ATOM 71 O LYS A 5 0.143 -10.833 -1.278 1.00 0.00 O ATOM 72 CB LYS A 5 1.704 -11.902 1.441 1.00 0.00 C ATOM 73 CG LYS A 5 0.262 -11.893 1.923 1.00 0.00 C ATOM 74 CD LYS A 5 -0.456 -13.184 1.567 1.00 0.00 C ATOM 75 CE LYS A 5 -1.792 -13.295 2.287 1.00 0.00 C ATOM 76 NZ LYS A 5 -2.690 -12.149 1.982 1.00 0.00 N ATOM 0 H LYS A 5 3.902 -11.982 0.389 1.00 0.00 H new ATOM 0 HA LYS A 5 1.363 -12.882 -0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.220 -12.748 1.895 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.198 -10.999 1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 5 0.240 -11.750 3.003 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -0.265 -11.049 1.479 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.617 -13.227 0.490 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.172 -14.035 1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.282 -14.225 1.999 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.621 -13.344 3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.637 -12.338 2.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.307 -11.284 2.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.754 -12.023 0.952 1.00 0.00 H new ATOM 90 N CYS A 6 1.987 -9.652 -0.736 1.00 0.00 N ATOM 91 CA CYS A 6 1.556 -8.430 -1.407 1.00 0.00 C ATOM 92 C CYS A 6 1.396 -8.678 -2.905 1.00 0.00 C ATOM 93 O CYS A 6 0.416 -8.251 -3.516 1.00 0.00 O ATOM 94 CB CYS A 6 2.576 -7.312 -1.166 1.00 0.00 C ATOM 95 SG CYS A 6 2.081 -5.689 -1.783 1.00 0.00 S ATOM 0 H CYS A 6 2.890 -9.576 -0.267 1.00 0.00 H new ATOM 0 HA CYS A 6 0.593 -8.126 -0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.764 -7.236 -0.095 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.519 -7.592 -1.636 1.00 0.00 H new ATOM 0 HG CYS A 6 2.592 -4.763 -1.027 1.00 0.00 H new ATOM 101 N ASN A 7 2.367 -9.380 -3.482 1.00 0.00 N ATOM 102 CA ASN A 7 2.346 -9.741 -4.896 1.00 0.00 C ATOM 103 C ASN A 7 1.097 -10.541 -5.235 1.00 0.00 C ATOM 104 O ASN A 7 0.333 -10.173 -6.128 1.00 0.00 O ATOM 105 CB ASN A 7 3.592 -10.562 -5.237 1.00 0.00 C ATOM 106 CG ASN A 7 3.632 -11.013 -6.685 1.00 0.00 C ATOM 107 OD1 ASN A 7 3.120 -10.338 -7.580 1.00 0.00 O ATOM 108 ND2 ASN A 7 4.238 -12.165 -6.923 1.00 0.00 N ATOM 0 H ASN A 7 3.191 -9.715 -2.982 1.00 0.00 H new ATOM 0 HA ASN A 7 2.338 -8.824 -5.485 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.481 -9.968 -5.023 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.631 -11.438 -4.589 1.00 0.00 H new ATOM 0 HD21 ASN A 7 4.294 -12.525 -7.876 1.00 0.00 H new ATOM 0 HD22 ASN A 7 4.649 -12.693 -6.154 1.00 0.00 H new ATOM 115 N LYS A 8 0.896 -11.631 -4.506 1.00 0.00 N ATOM 116 CA LYS A 8 -0.249 -12.510 -4.723 1.00 0.00 C ATOM 117 C LYS A 8 -1.561 -11.750 -4.518 1.00 0.00 C ATOM 118 O LYS A 8 -2.480 -11.844 -5.333 1.00 0.00 O ATOM 119 CB LYS A 8 -0.172 -13.713 -3.773 1.00 0.00 C ATOM 120 CG LYS A 8 -0.975 -14.932 -4.225 1.00 0.00 C ATOM 121 CD LYS A 8 -2.474 -14.714 -4.100 1.00 0.00 C ATOM 122 CE LYS A 8 -3.260 -15.881 -4.671 1.00 0.00 C ATOM 123 NZ LYS A 8 -4.724 -15.666 -4.562 1.00 0.00 N ATOM 0 H LYS A 8 1.516 -11.930 -3.753 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.223 -12.869 -5.752 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.872 -14.004 -3.660 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.526 -13.406 -2.789 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.729 -15.162 -5.262 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.685 -15.797 -3.629 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.736 -14.577 -3.051 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.753 -13.798 -4.620 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.991 -16.023 -5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.987 -16.795 -4.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.226 -16.484 -4.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.985 -15.555 -3.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.989 -14.807 -5.086 1.00 0.00 H new ATOM 137 N LEU A 9 -1.635 -10.990 -3.433 1.00 0.00 N ATOM 138 CA LEU A 9 -2.830 -10.247 -3.078 1.00 0.00 C ATOM 139 C LEU A 9 -3.036 -9.037 -3.995 1.00 0.00 C ATOM 140 O LEU A 9 -4.068 -8.365 -3.938 1.00 0.00 O ATOM 141 CB LEU A 9 -2.683 -9.819 -1.624 1.00 0.00 C ATOM 142 CG LEU A 9 -3.833 -9.042 -1.002 1.00 0.00 C ATOM 143 CD1 LEU A 9 -5.130 -9.832 -1.064 1.00 0.00 C ATOM 144 CD2 LEU A 9 -3.462 -8.726 0.427 1.00 0.00 C ATOM 0 H LEU A 9 -0.864 -10.873 -2.775 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.712 -10.875 -3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.519 -10.714 -1.025 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.782 -9.211 -1.542 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.000 -8.120 -1.559 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.933 -9.250 -0.612 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.377 -10.044 -2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.011 -10.770 -0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.271 -8.168 0.898 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.296 -9.654 0.973 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.551 -8.127 0.443 1.00 0.00 H new ATOM 156 N LYS A 10 -2.037 -8.781 -4.841 1.00 0.00 N ATOM 157 CA LYS A 10 -2.087 -7.711 -5.835 1.00 0.00 C ATOM 158 C LYS A 10 -2.110 -6.345 -5.167 1.00 0.00 C ATOM 159 O LYS A 10 -2.760 -5.411 -5.641 1.00 0.00 O ATOM 160 CB LYS A 10 -3.284 -7.882 -6.772 1.00 0.00 C ATOM 161 CG LYS A 10 -3.236 -9.173 -7.568 1.00 0.00 C ATOM 162 CD LYS A 10 -4.225 -9.159 -8.715 1.00 0.00 C ATOM 163 CE LYS A 10 -4.139 -10.432 -9.543 1.00 0.00 C ATOM 164 NZ LYS A 10 -2.788 -10.624 -10.136 1.00 0.00 N ATOM 0 H LYS A 10 -1.167 -9.313 -4.855 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.181 -7.775 -6.437 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.203 -7.857 -6.186 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.322 -7.038 -7.461 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.229 -9.324 -7.957 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.453 -10.015 -6.910 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.236 -9.046 -8.323 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.032 -8.296 -9.352 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.384 -11.289 -8.916 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.882 -10.397 -10.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.833 -11.357 -10.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.464 -9.730 -10.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.122 -10.919 -9.394 1.00 0.00 H new ATOM 178 N GLY A 11 -1.387 -6.237 -4.064 1.00 0.00 N ATOM 179 CA GLY A 11 -1.273 -4.974 -3.373 1.00 0.00 C ATOM 180 C GLY A 11 -0.151 -4.137 -3.944 1.00 0.00 C ATOM 181 O GLY A 11 0.864 -4.673 -4.395 1.00 0.00 O ATOM 0 H GLY A 11 -0.875 -7.007 -3.634 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.213 -4.428 -3.451 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.094 -5.152 -2.313 1.00 0.00 H new ATOM 185 N THR A 12 -0.327 -2.831 -3.937 1.00 0.00 N ATOM 186 CA THR A 12 0.665 -1.930 -4.494 1.00 0.00 C ATOM 187 C THR A 12 1.517 -1.306 -3.403 1.00 0.00 C ATOM 188 O THR A 12 0.994 -0.806 -2.407 1.00 0.00 O ATOM 189 CB THR A 12 -0.005 -0.820 -5.315 1.00 0.00 C ATOM 190 OG1 THR A 12 -1.210 -0.392 -4.661 1.00 0.00 O ATOM 191 CG2 THR A 12 -0.314 -1.308 -6.720 1.00 0.00 C ATOM 0 H THR A 12 -1.150 -2.368 -3.551 1.00 0.00 H new ATOM 0 HA THR A 12 1.308 -2.521 -5.147 1.00 0.00 H new ATOM 0 HB THR A 12 0.680 0.024 -5.389 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.715 0.198 -5.259 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.789 -0.507 -7.287 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.611 -1.603 -7.214 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.987 -2.164 -6.668 1.00 0.00 H new ATOM 199 N CYS A 13 2.824 -1.342 -3.589 1.00 0.00 N ATOM 200 CA CYS A 13 3.733 -0.729 -2.640 1.00 0.00 C ATOM 201 C CYS A 13 3.847 0.751 -2.955 1.00 0.00 C ATOM 202 O CYS A 13 4.453 1.145 -3.952 1.00 0.00 O ATOM 203 CB CYS A 13 5.108 -1.397 -2.690 1.00 0.00 C ATOM 204 SG CYS A 13 5.041 -3.157 -3.103 1.00 0.00 S ATOM 0 H CYS A 13 3.278 -1.788 -4.386 1.00 0.00 H new ATOM 0 HA CYS A 13 3.341 -0.860 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 13 5.726 -0.883 -3.426 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.597 -1.277 -1.723 1.00 0.00 H new ATOM 0 HG CYS A 13 5.725 -3.834 -2.229 1.00 0.00 H new ATOM 210 N LYS A 14 3.230 1.562 -2.122 1.00 0.00 N ATOM 211 CA LYS A 14 3.187 2.995 -2.336 1.00 0.00 C ATOM 212 C LYS A 14 3.540 3.721 -1.051 1.00 0.00 C ATOM 213 O LYS A 14 3.741 3.083 -0.019 1.00 0.00 O ATOM 214 CB LYS A 14 1.801 3.414 -2.825 1.00 0.00 C ATOM 215 CG LYS A 14 0.675 2.895 -1.947 1.00 0.00 C ATOM 216 CD LYS A 14 -0.682 3.378 -2.421 1.00 0.00 C ATOM 217 CE LYS A 14 -1.019 2.869 -3.810 1.00 0.00 C ATOM 218 NZ LYS A 14 -2.385 3.275 -4.221 1.00 0.00 N ATOM 0 H LYS A 14 2.746 1.249 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 14 3.917 3.262 -3.100 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.750 4.502 -2.865 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.657 3.051 -3.843 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.691 1.805 -1.943 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.837 3.220 -0.919 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.448 3.048 -1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.698 4.468 -2.422 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.293 3.254 -4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.940 1.782 -3.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.857 2.478 -4.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.932 3.552 -3.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.325 4.080 -4.877 1.00 0.00 H new ATOM 232 N ASN A 15 3.636 5.035 -1.103 1.00 0.00 N ATOM 233 CA ASN A 15 3.989 5.795 0.083 1.00 0.00 C ATOM 234 C ASN A 15 2.804 5.849 1.032 1.00 0.00 C ATOM 235 O ASN A 15 2.862 5.351 2.156 1.00 0.00 O ATOM 236 CB ASN A 15 4.415 7.207 -0.281 1.00 0.00 C ATOM 237 CG ASN A 15 5.317 7.825 0.770 1.00 0.00 C ATOM 238 OD1 ASN A 15 5.250 7.482 1.950 1.00 0.00 O ATOM 239 ND2 ASN A 15 6.170 8.742 0.348 1.00 0.00 N ATOM 0 H ASN A 15 3.477 5.594 -1.941 1.00 0.00 H new ATOM 0 HA ASN A 15 4.827 5.297 0.570 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.935 7.192 -1.239 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.530 7.830 -0.408 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.803 9.192 1.009 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.195 8.999 -0.639 1.00 0.00 H new ATOM 246 N ASN A 16 1.722 6.440 0.548 1.00 0.00 N ATOM 247 CA ASN A 16 0.497 6.581 1.330 1.00 0.00 C ATOM 248 C ASN A 16 -0.655 5.844 0.661 1.00 0.00 C ATOM 249 O ASN A 16 -0.663 5.680 -0.556 1.00 0.00 O ATOM 250 CB ASN A 16 0.145 8.064 1.529 1.00 0.00 C ATOM 251 CG ASN A 16 0.159 8.903 0.252 1.00 0.00 C ATOM 252 OD1 ASN A 16 0.454 10.097 0.299 1.00 0.00 O ATOM 253 ND2 ASN A 16 -0.166 8.310 -0.889 1.00 0.00 N ATOM 0 H ASN A 16 1.665 6.834 -0.391 1.00 0.00 H new ATOM 0 HA ASN A 16 0.667 6.136 2.310 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.845 8.131 1.980 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.849 8.498 2.240 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.176 8.845 -1.757 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.406 7.319 -0.898 1.00 0.00 H new ATOM 260 N CYS A 17 -1.625 5.411 1.455 1.00 0.00 N ATOM 261 CA CYS A 17 -2.750 4.638 0.940 1.00 0.00 C ATOM 262 C CYS A 17 -3.729 5.529 0.176 1.00 0.00 C ATOM 263 O CYS A 17 -4.033 6.650 0.601 1.00 0.00 O ATOM 264 CB CYS A 17 -3.477 3.936 2.088 1.00 0.00 C ATOM 265 SG CYS A 17 -2.381 3.030 3.206 1.00 0.00 S ATOM 0 H CYS A 17 -1.656 5.582 2.460 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.356 3.891 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.032 4.679 2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.209 3.243 1.672 1.00 0.00 H new ATOM 0 HG CYS A 17 -1.986 1.933 2.632 1.00 0.00 H new ATOM 271 N GLY A 18 -4.213 5.017 -0.946 1.00 0.00 N ATOM 272 CA GLY A 18 -5.155 5.745 -1.772 1.00 0.00 C ATOM 273 C GLY A 18 -6.590 5.415 -1.423 1.00 0.00 C ATOM 274 O GLY A 18 -6.869 4.939 -0.321 1.00 0.00 O ATOM 0 H GLY A 18 -3.965 4.095 -1.304 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.990 6.816 -1.652 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.974 5.510 -2.821 1.00 0.00 H new ATOM 278 N LYS A 19 -7.501 5.671 -2.357 1.00 0.00 N ATOM 279 CA LYS A 19 -8.926 5.457 -2.121 1.00 0.00 C ATOM 280 C LYS A 19 -9.224 3.987 -1.822 1.00 0.00 C ATOM 281 O LYS A 19 -8.787 3.089 -2.549 1.00 0.00 O ATOM 282 CB LYS A 19 -9.768 5.960 -3.313 1.00 0.00 C ATOM 283 CG LYS A 19 -9.875 5.015 -4.515 1.00 0.00 C ATOM 284 CD LYS A 19 -8.525 4.677 -5.135 1.00 0.00 C ATOM 285 CE LYS A 19 -8.689 3.989 -6.481 1.00 0.00 C ATOM 286 NZ LYS A 19 -9.443 2.713 -6.367 1.00 0.00 N ATOM 0 H LYS A 19 -7.278 6.028 -3.286 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.206 6.038 -1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.775 6.173 -2.955 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.345 6.904 -3.656 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.365 4.093 -4.202 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.511 5.472 -5.273 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.942 5.589 -5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.965 4.030 -4.460 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.209 4.657 -7.168 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.706 3.792 -6.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.992 1.989 -6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.442 2.397 -5.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.423 2.859 -6.683 1.00 0.00 H new ATOM 300 N ASN A 20 -9.948 3.760 -0.727 1.00 0.00 N ATOM 301 CA ASN A 20 -10.332 2.413 -0.301 1.00 0.00 C ATOM 302 C ASN A 20 -9.121 1.498 -0.198 1.00 0.00 C ATOM 303 O ASN A 20 -9.122 0.398 -0.738 1.00 0.00 O ATOM 304 CB ASN A 20 -11.357 1.798 -1.263 1.00 0.00 C ATOM 305 CG ASN A 20 -12.718 2.460 -1.184 1.00 0.00 C ATOM 306 OD1 ASN A 20 -13.110 2.980 -0.138 1.00 0.00 O ATOM 307 ND2 ASN A 20 -13.452 2.433 -2.285 1.00 0.00 N ATOM 0 H ASN A 20 -10.284 4.501 -0.112 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.785 2.508 0.686 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.981 1.875 -2.283 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.463 0.736 -1.042 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -14.381 2.853 -2.289 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -13.088 1.992 -3.130 1.00 0.00 H new ATOM 314 N GLU A 21 -8.085 1.953 0.483 1.00 0.00 N ATOM 315 CA GLU A 21 -6.888 1.143 0.648 1.00 0.00 C ATOM 316 C GLU A 21 -6.502 1.022 2.111 1.00 0.00 C ATOM 317 O GLU A 21 -6.885 1.851 2.938 1.00 0.00 O ATOM 318 CB GLU A 21 -5.727 1.719 -0.170 1.00 0.00 C ATOM 319 CG GLU A 21 -5.832 1.403 -1.655 1.00 0.00 C ATOM 320 CD GLU A 21 -4.665 1.911 -2.474 1.00 0.00 C ATOM 321 OE1 GLU A 21 -3.800 2.619 -1.927 1.00 0.00 O ATOM 322 OE2 GLU A 21 -4.609 1.602 -3.683 1.00 0.00 O ATOM 0 H GLU A 21 -8.046 2.870 0.928 1.00 0.00 H new ATOM 0 HA GLU A 21 -7.110 0.143 0.277 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.696 2.800 -0.035 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.787 1.323 0.215 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.910 0.323 -1.782 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.753 1.837 -2.045 1.00 0.00 H new ATOM 329 N GLU A 22 -5.766 -0.032 2.420 1.00 0.00 N ATOM 330 CA GLU A 22 -5.279 -0.267 3.773 1.00 0.00 C ATOM 331 C GLU A 22 -3.833 -0.736 3.721 1.00 0.00 C ATOM 332 O GLU A 22 -3.359 -1.170 2.667 1.00 0.00 O ATOM 333 CB GLU A 22 -6.138 -1.326 4.471 1.00 0.00 C ATOM 334 CG GLU A 22 -5.948 -2.731 3.918 1.00 0.00 C ATOM 335 CD GLU A 22 -6.733 -3.773 4.683 1.00 0.00 C ATOM 336 OE1 GLU A 22 -6.371 -4.072 5.837 1.00 0.00 O ATOM 337 OE2 GLU A 22 -7.716 -4.307 4.129 1.00 0.00 O ATOM 0 H GLU A 22 -5.489 -0.746 1.746 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.341 0.664 4.336 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.901 -1.329 5.535 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.188 -1.048 4.379 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.253 -2.749 2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.889 -2.987 3.946 1.00 0.00 H new ATOM 344 N LEU A 23 -3.133 -0.654 4.845 1.00 0.00 N ATOM 345 CA LEU A 23 -1.775 -1.156 4.918 1.00 0.00 C ATOM 346 C LEU A 23 -1.807 -2.651 5.175 1.00 0.00 C ATOM 347 O LEU A 23 -2.545 -3.130 6.036 1.00 0.00 O ATOM 348 CB LEU A 23 -0.976 -0.451 6.014 1.00 0.00 C ATOM 349 CG LEU A 23 0.382 0.092 5.585 1.00 0.00 C ATOM 350 CD1 LEU A 23 1.099 -0.893 4.693 1.00 0.00 C ATOM 351 CD2 LEU A 23 0.196 1.430 4.900 1.00 0.00 C ATOM 0 H LEU A 23 -3.484 -0.246 5.712 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.280 -0.954 3.968 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.573 0.375 6.401 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.826 -1.149 6.837 1.00 0.00 H new ATOM 0 HG LEU A 23 1.006 0.237 6.467 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.065 -0.482 4.400 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.250 -1.828 5.232 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.500 -1.080 3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.167 1.819 4.593 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.439 1.305 4.023 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.274 2.130 5.591 1.00 0.00 H new ATOM 363 N ILE A 24 -0.999 -3.377 4.431 1.00 0.00 N ATOM 364 CA ILE A 24 -1.054 -4.831 4.433 1.00 0.00 C ATOM 365 C ILE A 24 0.310 -5.428 4.779 1.00 0.00 C ATOM 366 O ILE A 24 0.395 -6.479 5.411 1.00 0.00 O ATOM 367 CB ILE A 24 -1.534 -5.371 3.060 1.00 0.00 C ATOM 368 CG1 ILE A 24 -0.356 -5.602 2.128 1.00 0.00 C ATOM 369 CG2 ILE A 24 -2.497 -4.386 2.425 1.00 0.00 C ATOM 370 CD1 ILE A 24 -0.604 -6.687 1.128 1.00 0.00 C ATOM 0 H ILE A 24 -0.290 -2.984 3.812 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.772 -5.132 5.196 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.040 -6.322 3.225 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -0.130 -4.675 1.601 1.00 0.00 H new ATOM 0 HG13 ILE A 24 0.524 -5.855 2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.830 -4.772 1.461 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.359 -4.248 3.078 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.995 -3.429 2.279 1.00 0.00 H new ATOM 0 HD11 ILE A 24 0.274 -6.803 0.492 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.802 -7.624 1.649 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.465 -6.425 0.513 1.00 0.00 H new ATOM 382 N ALA A 25 1.372 -4.739 4.378 1.00 0.00 N ATOM 383 CA ALA A 25 2.728 -5.250 4.531 1.00 0.00 C ATOM 384 C ALA A 25 3.737 -4.150 4.261 1.00 0.00 C ATOM 385 O ALA A 25 3.372 -3.047 3.849 1.00 0.00 O ATOM 386 CB ALA A 25 2.961 -6.426 3.587 1.00 0.00 C ATOM 0 H ALA A 25 1.318 -3.819 3.942 1.00 0.00 H new ATOM 0 HA ALA A 25 2.856 -5.597 5.556 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.978 -6.797 3.712 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.253 -7.222 3.816 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.818 -6.099 2.557 1.00 0.00 H new ATOM 392 N LEU A 26 5.000 -4.451 4.498 1.00 0.00 N ATOM 393 CA LEU A 26 6.059 -3.474 4.337 1.00 0.00 C ATOM 394 C LEU A 26 7.059 -3.915 3.278 1.00 0.00 C ATOM 395 O LEU A 26 7.373 -5.101 3.153 1.00 0.00 O ATOM 396 CB LEU A 26 6.777 -3.239 5.669 1.00 0.00 C ATOM 397 CG LEU A 26 6.051 -2.342 6.682 1.00 0.00 C ATOM 398 CD1 LEU A 26 5.570 -1.066 6.017 1.00 0.00 C ATOM 399 CD2 LEU A 26 4.895 -3.077 7.343 1.00 0.00 C ATOM 0 H LEU A 26 5.318 -5.370 4.805 1.00 0.00 H new ATOM 0 HA LEU A 26 5.603 -2.540 4.008 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.957 -4.207 6.136 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.752 -2.799 5.460 1.00 0.00 H new ATOM 0 HG LEU A 26 6.763 -2.075 7.463 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.058 -0.444 6.751 1.00 0.00 H new ATOM 0 HD12 LEU A 26 6.424 -0.522 5.613 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.882 -1.314 5.209 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.402 -2.415 8.054 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.180 -3.389 6.582 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.274 -3.955 7.867 1.00 0.00 H new ATOM 411 N CYS A 27 7.539 -2.950 2.511 1.00 0.00 N ATOM 412 CA CYS A 27 8.540 -3.193 1.487 1.00 0.00 C ATOM 413 C CYS A 27 9.792 -2.378 1.764 1.00 0.00 C ATOM 414 O CYS A 27 9.805 -1.527 2.660 1.00 0.00 O ATOM 415 CB CYS A 27 7.985 -2.830 0.110 1.00 0.00 C ATOM 416 SG CYS A 27 6.825 -4.038 -0.558 1.00 0.00 S ATOM 0 H CYS A 27 7.245 -1.976 2.581 1.00 0.00 H new ATOM 0 HA CYS A 27 8.797 -4.252 1.502 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.488 -1.862 0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 27 8.816 -2.716 -0.586 1.00 0.00 H new ATOM 0 HG CYS A 27 5.700 -3.963 0.089 1.00 0.00 H new ATOM 422 N GLN A 28 10.841 -2.630 0.993 1.00 0.00 N ATOM 423 CA GLN A 28 12.059 -1.850 1.105 1.00 0.00 C ATOM 424 C GLN A 28 11.826 -0.469 0.511 1.00 0.00 C ATOM 425 O GLN A 28 10.781 -0.225 -0.099 1.00 0.00 O ATOM 426 CB GLN A 28 13.224 -2.534 0.392 1.00 0.00 C ATOM 427 CG GLN A 28 13.438 -3.977 0.817 1.00 0.00 C ATOM 428 CD GLN A 28 14.693 -4.580 0.219 1.00 0.00 C ATOM 429 OE1 GLN A 28 15.768 -4.518 0.812 1.00 0.00 O ATOM 430 NE2 GLN A 28 14.566 -5.168 -0.958 1.00 0.00 N ATOM 0 H GLN A 28 10.870 -3.366 0.287 1.00 0.00 H new ATOM 0 HA GLN A 28 12.319 -1.762 2.160 1.00 0.00 H new ATOM 0 HB2 GLN A 28 13.049 -2.503 -0.683 1.00 0.00 H new ATOM 0 HB3 GLN A 28 14.137 -1.969 0.582 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.498 -4.027 1.904 1.00 0.00 H new ATOM 0 HG3 GLN A 28 12.575 -4.572 0.518 1.00 0.00 H new ATOM 0 HE21 GLN A 28 13.656 -5.198 -1.417 1.00 0.00 H new ATOM 0 HE22 GLN A 28 15.378 -5.592 -1.407 1.00 0.00 H new ATOM 439 N LYS A 29 12.794 0.426 0.693 1.00 0.00 N ATOM 440 CA LYS A 29 12.680 1.812 0.224 1.00 0.00 C ATOM 441 C LYS A 29 11.600 2.548 1.014 1.00 0.00 C ATOM 442 O LYS A 29 11.137 3.613 0.608 1.00 0.00 O ATOM 443 CB LYS A 29 12.338 1.858 -1.264 1.00 0.00 C ATOM 444 CG LYS A 29 13.279 1.063 -2.150 1.00 0.00 C ATOM 445 CD LYS A 29 12.778 1.006 -3.589 1.00 0.00 C ATOM 446 CE LYS A 29 11.399 0.358 -3.692 1.00 0.00 C ATOM 447 NZ LYS A 29 11.388 -1.033 -3.165 1.00 0.00 N ATOM 0 H LYS A 29 13.674 0.217 1.165 1.00 0.00 H new ATOM 0 HA LYS A 29 13.642 2.300 0.379 1.00 0.00 H new ATOM 0 HB2 LYS A 29 11.324 1.482 -1.403 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.341 2.897 -1.593 1.00 0.00 H new ATOM 0 HG2 LYS A 29 14.271 1.515 -2.127 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.380 0.051 -1.759 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.735 2.016 -3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 29 13.488 0.446 -4.198 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.676 0.959 -3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.080 0.352 -4.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 10.661 -1.587 -3.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.320 -1.469 -3.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 11.176 -1.017 -2.147 1.00 0.00 H new ATOM 461 N SER A 30 11.212 1.943 2.133 1.00 0.00 N ATOM 462 CA SER A 30 10.147 2.429 3.017 1.00 0.00 C ATOM 463 C SER A 30 8.803 2.557 2.289 1.00 0.00 C ATOM 464 O SER A 30 8.014 3.464 2.567 1.00 0.00 O ATOM 465 CB SER A 30 10.534 3.746 3.723 1.00 0.00 C ATOM 466 OG SER A 30 10.804 4.797 2.812 1.00 0.00 O ATOM 0 H SER A 30 11.639 1.077 2.462 1.00 0.00 H new ATOM 0 HA SER A 30 10.021 1.673 3.792 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.726 4.047 4.389 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.413 3.575 4.345 1.00 0.00 H new ATOM 0 HG SER A 30 10.575 4.509 1.904 1.00 0.00 H new ATOM 472 N LEU A 31 8.549 1.651 1.346 1.00 0.00 N ATOM 473 CA LEU A 31 7.252 1.573 0.694 1.00 0.00 C ATOM 474 C LEU A 31 6.271 0.744 1.518 1.00 0.00 C ATOM 475 O LEU A 31 6.636 -0.279 2.103 1.00 0.00 O ATOM 476 CB LEU A 31 7.399 0.975 -0.708 1.00 0.00 C ATOM 477 CG LEU A 31 7.822 1.951 -1.809 1.00 0.00 C ATOM 478 CD1 LEU A 31 6.646 2.797 -2.250 1.00 0.00 C ATOM 479 CD2 LEU A 31 8.949 2.857 -1.360 1.00 0.00 C ATOM 0 H LEU A 31 9.227 0.963 1.020 1.00 0.00 H new ATOM 0 HA LEU A 31 6.855 2.585 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.131 0.168 -0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.447 0.527 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 31 8.179 1.351 -2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.966 3.485 -3.033 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.857 2.151 -2.635 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.268 3.365 -1.400 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.218 3.533 -2.172 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.627 3.438 -0.496 1.00 0.00 H new ATOM 0 HD23 LEU A 31 9.815 2.253 -1.089 1.00 0.00 H new ATOM 491 N LYS A 32 5.030 1.199 1.562 1.00 0.00 N ATOM 492 CA LYS A 32 3.970 0.519 2.294 1.00 0.00 C ATOM 493 C LYS A 32 3.067 -0.232 1.321 1.00 0.00 C ATOM 494 O LYS A 32 2.571 0.350 0.354 1.00 0.00 O ATOM 495 CB LYS A 32 3.133 1.539 3.078 1.00 0.00 C ATOM 496 CG LYS A 32 3.665 1.903 4.466 1.00 0.00 C ATOM 497 CD LYS A 32 5.110 2.384 4.426 1.00 0.00 C ATOM 498 CE LYS A 32 5.526 3.045 5.737 1.00 0.00 C ATOM 499 NZ LYS A 32 5.577 2.084 6.872 1.00 0.00 N ATOM 0 H LYS A 32 4.727 2.051 1.091 1.00 0.00 H new ATOM 0 HA LYS A 32 4.423 -0.187 2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.057 2.452 2.487 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.122 1.146 3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.038 2.682 4.900 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.592 1.034 5.120 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.768 1.540 4.220 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.234 3.092 3.607 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.506 3.506 5.612 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.825 3.845 5.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.798 2.595 7.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.655 1.612 6.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.313 1.372 6.691 1.00 0.00 H new ATOM 513 N CYS A 33 2.853 -1.517 1.567 1.00 0.00 N ATOM 514 CA CYS A 33 1.976 -2.303 0.722 1.00 0.00 C ATOM 515 C CYS A 33 0.525 -1.963 1.014 1.00 0.00 C ATOM 516 O CYS A 33 -0.001 -2.310 2.070 1.00 0.00 O ATOM 517 CB CYS A 33 2.213 -3.790 0.947 1.00 0.00 C ATOM 518 SG CYS A 33 3.851 -4.366 0.458 1.00 0.00 S ATOM 0 H CYS A 33 3.273 -2.032 2.341 1.00 0.00 H new ATOM 0 HA CYS A 33 2.196 -2.066 -0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.063 -4.014 2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.463 -4.353 0.392 1.00 0.00 H new ATOM 0 HG CYS A 33 3.732 -5.353 -0.379 1.00 0.00 H new ATOM 524 N CYS A 34 -0.112 -1.276 0.087 1.00 0.00 N ATOM 525 CA CYS A 34 -1.501 -0.895 0.242 1.00 0.00 C ATOM 526 C CYS A 34 -2.362 -1.639 -0.770 1.00 0.00 C ATOM 527 O CYS A 34 -2.086 -1.615 -1.973 1.00 0.00 O ATOM 528 CB CYS A 34 -1.651 0.616 0.063 1.00 0.00 C ATOM 529 SG CYS A 34 -0.552 1.591 1.120 1.00 0.00 S ATOM 0 H CYS A 34 0.314 -0.969 -0.787 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.834 -1.162 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.457 0.870 -0.979 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.683 0.896 0.272 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.183 2.644 1.548 1.00 0.00 H new ATOM 535 N ARG A 35 -3.386 -2.323 -0.281 1.00 0.00 N ATOM 536 CA ARG A 35 -4.286 -3.060 -1.155 1.00 0.00 C ATOM 537 C ARG A 35 -5.583 -2.284 -1.335 1.00 0.00 C ATOM 538 O ARG A 35 -6.122 -1.724 -0.371 1.00 0.00 O ATOM 539 CB ARG A 35 -4.563 -4.468 -0.598 1.00 0.00 C ATOM 540 CG ARG A 35 -5.425 -4.492 0.660 1.00 0.00 C ATOM 541 CD ARG A 35 -5.341 -5.831 1.381 1.00 0.00 C ATOM 542 NE ARG A 35 -6.396 -5.982 2.381 1.00 0.00 N ATOM 543 CZ ARG A 35 -6.925 -7.147 2.762 1.00 0.00 C ATOM 544 NH1 ARG A 35 -6.547 -8.285 2.189 1.00 0.00 N ATOM 545 NH2 ARG A 35 -7.838 -7.163 3.721 1.00 0.00 N ATOM 0 H ARG A 35 -3.614 -2.383 0.711 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.809 -3.177 -2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.053 -5.061 -1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.611 -4.953 -0.380 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.106 -3.696 1.334 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -6.462 -4.288 0.393 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.413 -6.640 0.653 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.368 -5.922 1.864 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.755 -5.134 2.820 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.845 -8.275 1.449 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.959 -9.169 2.489 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.131 -6.291 4.161 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.249 -8.048 4.020 1.00 0.00 H new ATOM 559 N THR A 36 -6.059 -2.230 -2.569 1.00 0.00 N ATOM 560 CA THR A 36 -7.283 -1.519 -2.886 1.00 0.00 C ATOM 561 C THR A 36 -8.486 -2.425 -2.664 1.00 0.00 C ATOM 562 O THR A 36 -8.613 -3.479 -3.289 1.00 0.00 O ATOM 563 CB THR A 36 -7.270 -1.012 -4.340 1.00 0.00 C ATOM 564 OG1 THR A 36 -5.952 -0.553 -4.685 1.00 0.00 O ATOM 565 CG2 THR A 36 -8.264 0.129 -4.528 1.00 0.00 C ATOM 0 H THR A 36 -5.611 -2.674 -3.371 1.00 0.00 H new ATOM 0 HA THR A 36 -7.354 -0.656 -2.224 1.00 0.00 H new ATOM 0 HB THR A 36 -7.557 -1.838 -4.990 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.737 0.247 -4.162 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.236 0.469 -5.563 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.268 -0.220 -4.288 1.00 0.00 H new ATOM 0 HG23 THR A 36 -7.999 0.955 -3.867 1.00 0.00 H new ATOM 573 N ILE A 37 -9.346 -2.014 -1.753 1.00 0.00 N ATOM 574 CA ILE A 37 -10.493 -2.797 -1.349 1.00 0.00 C ATOM 575 C ILE A 37 -11.555 -2.861 -2.443 1.00 0.00 C ATOM 576 O ILE A 37 -12.004 -1.834 -2.958 1.00 0.00 O ATOM 577 CB ILE A 37 -11.095 -2.204 -0.065 1.00 0.00 C ATOM 578 CG1 ILE A 37 -10.011 -2.107 1.016 1.00 0.00 C ATOM 579 CG2 ILE A 37 -12.278 -3.024 0.413 1.00 0.00 C ATOM 580 CD1 ILE A 37 -9.257 -3.399 1.260 1.00 0.00 C ATOM 0 H ILE A 37 -9.266 -1.119 -1.269 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.154 -3.816 -1.164 1.00 0.00 H new ATOM 0 HB ILE A 37 -11.465 -1.201 -0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -9.299 -1.332 0.732 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.473 -1.788 1.950 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -12.684 -2.581 1.323 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -13.048 -3.037 -0.359 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -11.954 -4.044 0.619 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -8.510 -3.243 2.038 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.955 -4.173 1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -8.763 -3.711 0.340 1.00 0.00 H new ATOM 592 N GLN A 38 -11.945 -4.081 -2.789 1.00 0.00 N ATOM 593 CA GLN A 38 -12.957 -4.313 -3.808 1.00 0.00 C ATOM 594 C GLN A 38 -14.348 -4.386 -3.177 1.00 0.00 C ATOM 595 O GLN A 38 -14.493 -4.820 -2.031 1.00 0.00 O ATOM 596 CB GLN A 38 -12.656 -5.617 -4.554 1.00 0.00 C ATOM 597 CG GLN A 38 -12.566 -6.834 -3.646 1.00 0.00 C ATOM 598 CD GLN A 38 -12.425 -8.128 -4.418 1.00 0.00 C ATOM 599 OE1 GLN A 38 -11.316 -8.567 -4.725 1.00 0.00 O ATOM 600 NE2 GLN A 38 -13.546 -8.750 -4.737 1.00 0.00 N ATOM 0 H GLN A 38 -11.570 -4.933 -2.373 1.00 0.00 H new ATOM 0 HA GLN A 38 -12.937 -3.481 -4.512 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -13.434 -5.787 -5.299 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -11.716 -5.507 -5.094 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -11.714 -6.720 -2.976 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -13.458 -6.883 -3.021 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -14.445 -8.353 -4.464 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -13.512 -9.627 -5.256 1.00 0.00 H new ATOM 609 N PRO A 39 -15.386 -3.945 -3.907 1.00 0.00 N ATOM 610 CA PRO A 39 -16.772 -4.030 -3.443 1.00 0.00 C ATOM 611 C PRO A 39 -17.283 -5.466 -3.430 1.00 0.00 C ATOM 612 O PRO A 39 -17.196 -6.176 -4.435 1.00 0.00 O ATOM 613 CB PRO A 39 -17.560 -3.194 -4.462 1.00 0.00 C ATOM 614 CG PRO A 39 -16.536 -2.471 -5.272 1.00 0.00 C ATOM 615 CD PRO A 39 -15.299 -3.317 -5.231 1.00 0.00 C ATOM 0 HA PRO A 39 -16.876 -3.672 -2.419 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -18.181 -3.830 -5.093 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -18.228 -2.494 -3.960 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -16.878 -2.331 -6.297 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -16.344 -1.480 -4.862 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.287 -4.057 -6.031 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -14.394 -2.718 -5.337 1.00 0.00 H new ATOM 623 N SER A 40 -17.808 -5.887 -2.290 1.00 0.00 N ATOM 624 CA SER A 40 -18.348 -7.226 -2.125 1.00 0.00 C ATOM 625 C SER A 40 -19.181 -7.262 -0.847 1.00 0.00 C ATOM 626 O SER A 40 -19.487 -6.206 -0.290 1.00 0.00 O ATOM 627 CB SER A 40 -17.207 -8.249 -2.065 1.00 0.00 C ATOM 628 OG SER A 40 -17.690 -9.581 -2.061 1.00 0.00 O ATOM 0 H SER A 40 -17.871 -5.308 -1.452 1.00 0.00 H new ATOM 0 HA SER A 40 -18.982 -7.483 -2.974 1.00 0.00 H new ATOM 0 HB2 SER A 40 -16.546 -8.105 -2.919 1.00 0.00 H new ATOM 0 HB3 SER A 40 -16.612 -8.076 -1.169 1.00 0.00 H new ATOM 0 HG SER A 40 -16.934 -10.203 -2.024 1.00 0.00 H new ATOM 634 N GLY A 41 -19.553 -8.448 -0.382 1.00 0.00 N ATOM 635 CA GLY A 41 -20.264 -8.539 0.877 1.00 0.00 C ATOM 636 C GLY A 41 -19.384 -8.089 2.022 1.00 0.00 C ATOM 637 O GLY A 41 -18.366 -8.721 2.305 1.00 0.00 O ATOM 0 H GLY A 41 -19.378 -9.338 -0.848 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -21.162 -7.923 0.838 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -20.589 -9.566 1.043 1.00 0.00 H new ATOM 641 N SER A 42 -19.798 -7.015 2.692 1.00 0.00 N ATOM 642 CA SER A 42 -18.972 -6.325 3.679 1.00 0.00 C ATOM 643 C SER A 42 -17.520 -6.243 3.257 1.00 0.00 C ATOM 644 O SER A 42 -16.674 -7.010 3.719 1.00 0.00 O ATOM 645 CB SER A 42 -19.086 -6.949 5.050 1.00 0.00 C ATOM 646 OG SER A 42 -19.293 -8.350 4.979 1.00 0.00 O ATOM 0 H SER A 42 -20.720 -6.598 2.564 1.00 0.00 H new ATOM 0 HA SER A 42 -19.361 -5.308 3.736 1.00 0.00 H new ATOM 0 HB2 SER A 42 -18.179 -6.745 5.618 1.00 0.00 H new ATOM 0 HB3 SER A 42 -19.912 -6.487 5.591 1.00 0.00 H new ATOM 0 HG SER A 42 -18.620 -8.751 4.389 1.00 0.00 H new ATOM 652 N ILE A 43 -17.274 -5.271 2.403 1.00 0.00 N ATOM 653 CA ILE A 43 -15.954 -4.989 1.825 1.00 0.00 C ATOM 654 C ILE A 43 -15.093 -6.242 1.598 1.00 0.00 C ATOM 655 O ILE A 43 -15.252 -6.933 0.587 1.00 0.00 O ATOM 656 CB ILE A 43 -15.171 -3.931 2.644 1.00 0.00 C ATOM 657 CG1 ILE A 43 -15.505 -4.019 4.139 1.00 0.00 C ATOM 658 CG2 ILE A 43 -15.476 -2.536 2.115 1.00 0.00 C ATOM 659 CD1 ILE A 43 -14.600 -3.182 5.017 1.00 0.00 C ATOM 0 H ILE A 43 -17.999 -4.632 2.076 1.00 0.00 H new ATOM 0 HA ILE A 43 -16.166 -4.575 0.839 1.00 0.00 H new ATOM 0 HB ILE A 43 -14.106 -4.134 2.530 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -16.537 -3.702 4.291 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -15.441 -5.060 4.455 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -14.922 -1.798 2.695 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -15.180 -2.471 1.068 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -16.545 -2.339 2.203 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -14.898 -3.296 6.059 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -13.568 -3.513 4.896 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -14.681 -2.134 4.729 1.00 0.00 H new ATOM 671 N ILE A 44 -14.193 -6.548 2.533 1.00 0.00 N ATOM 672 CA ILE A 44 -13.292 -7.679 2.378 1.00 0.00 C ATOM 673 C ILE A 44 -13.275 -8.564 3.619 1.00 0.00 C ATOM 674 O ILE A 44 -12.328 -9.325 3.833 1.00 0.00 O ATOM 675 CB ILE A 44 -11.840 -7.246 2.062 1.00 0.00 C ATOM 676 CG1 ILE A 44 -11.208 -6.403 3.197 1.00 0.00 C ATOM 677 CG2 ILE A 44 -11.775 -6.519 0.730 1.00 0.00 C ATOM 678 CD1 ILE A 44 -11.760 -4.998 3.360 1.00 0.00 C ATOM 0 H ILE A 44 -14.072 -6.027 3.402 1.00 0.00 H new ATOM 0 HA ILE A 44 -13.682 -8.243 1.531 1.00 0.00 H new ATOM 0 HB ILE A 44 -11.244 -8.156 1.988 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -11.341 -6.937 4.138 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -10.135 -6.333 3.018 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -10.746 -6.223 0.527 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -12.126 -7.180 -0.063 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -12.407 -5.632 0.769 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -11.247 -4.499 4.182 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -11.603 -4.436 2.439 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -12.827 -5.049 3.576 1.00 0.00 H new ATOM 690 N ASP A 45 -14.312 -8.469 4.434 1.00 0.00 N ATOM 691 CA ASP A 45 -14.407 -9.290 5.631 1.00 0.00 C ATOM 692 C ASP A 45 -15.843 -9.757 5.843 1.00 0.00 C ATOM 693 O ASP A 45 -16.288 -10.637 5.079 1.00 0.00 O ATOM 694 CB ASP A 45 -13.858 -8.543 6.865 1.00 0.00 C ATOM 695 CG ASP A 45 -14.576 -7.240 7.187 1.00 0.00 C ATOM 696 OD1 ASP A 45 -14.691 -6.372 6.298 1.00 0.00 O ATOM 697 OD2 ASP A 45 -14.991 -7.057 8.354 1.00 0.00 O ATOM 698 OXT ASP A 45 -16.519 -9.266 6.770 1.00 0.00 O ATOM 0 H ASP A 45 -15.098 -7.834 4.290 1.00 0.00 H new ATOM 0 HA ASP A 45 -13.786 -10.175 5.493 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -13.923 -9.202 7.731 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -12.801 -8.330 6.704 1.00 0.00 H new TER 703 ASP A 45