USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 306 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 Single : A 7 THR OG1 : rot 120:sc= -0.0224 USER MOD Single : A 8 SER OG : rot 180:sc= 0.00821 USER MOD Single : A 12 MET CE :methyl 133:sc= -1.74 (180deg=-2.92!) USER MOD Single : A 13 ASN : amide:sc= -0.0949 X(o=-0.095,f=0.013) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -3.21! C(o=-3.2!,f=-6.6!) USER MOD Single : A 28 SER OG : rot 84:sc= 0.449 USER MOD Single : A 29 SER OG : rot 80:sc= 1.26 USER MOD Single : A 31 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00514) USER MOD Single : A 33 GLN : amide:sc= 0.267 X(o=0.27,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.455 X(o=-0.45,f=-0.15) USER MOD Single : A 35 CYS SG : rot 170:sc= -2.13! USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.0244 USER MOD Single : A 39 HIS : no HD1:sc= 0.266 K(o=0.27,f=-5.1!) USER MOD Single : A 48 THR OG1 : rot 70:sc= 0.185 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 82 N THR A 7 2.161 2.214 -6.879 1.00 0.00 N ATOM 83 CA THR A 7 2.346 1.493 -5.651 1.00 0.00 C ATOM 84 C THR A 7 1.122 1.686 -4.770 1.00 0.00 C ATOM 85 O THR A 7 0.441 2.712 -4.866 1.00 0.00 O ATOM 86 CB THR A 7 3.623 1.959 -4.908 1.00 0.00 C ATOM 87 OG1 THR A 7 3.739 1.289 -3.640 1.00 0.00 O ATOM 88 CG2 THR A 7 3.601 3.460 -4.696 1.00 0.00 C ATOM 0 HA THR A 7 2.471 0.435 -5.883 1.00 0.00 H new ATOM 0 HB THR A 7 4.486 1.705 -5.524 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.574 0.776 -3.616 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.507 3.767 -4.173 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.552 3.963 -5.662 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.729 3.731 -4.101 1.00 0.00 H new ATOM 96 N SER A 8 0.845 0.716 -3.925 1.00 0.00 N ATOM 97 CA SER A 8 -0.303 0.768 -3.038 1.00 0.00 C ATOM 98 C SER A 8 -0.225 1.961 -2.074 1.00 0.00 C ATOM 99 O SER A 8 -1.241 2.417 -1.560 1.00 0.00 O ATOM 100 CB SER A 8 -0.383 -0.531 -2.246 1.00 0.00 C ATOM 101 OG SER A 8 -0.179 -1.646 -3.096 1.00 0.00 O ATOM 0 H SER A 8 1.407 -0.130 -3.832 1.00 0.00 H new ATOM 0 HA SER A 8 -1.198 0.895 -3.647 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.367 -0.528 -1.455 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.357 -0.609 -1.762 1.00 0.00 H new ATOM 0 HG SER A 8 -0.232 -2.472 -2.571 1.00 0.00 H new ATOM 107 N CYS A 9 0.978 2.469 -1.847 1.00 0.00 N ATOM 108 CA CYS A 9 1.165 3.558 -0.900 1.00 0.00 C ATOM 109 C CYS A 9 1.457 4.898 -1.564 1.00 0.00 C ATOM 110 O CYS A 9 1.904 5.823 -0.904 1.00 0.00 O ATOM 111 CB CYS A 9 2.258 3.210 0.091 1.00 0.00 C ATOM 112 SG CYS A 9 1.785 1.905 1.260 1.00 0.00 S ATOM 0 H CYS A 9 1.833 2.148 -2.302 1.00 0.00 H new ATOM 0 HA CYS A 9 0.216 3.677 -0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.146 2.893 -0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.530 4.106 0.649 1.00 0.00 H new ATOM 117 N ALA A 10 1.191 5.014 -2.853 1.00 0.00 N ATOM 118 CA ALA A 10 1.409 6.288 -3.551 1.00 0.00 C ATOM 119 C ALA A 10 0.472 7.367 -3.001 1.00 0.00 C ATOM 120 O ALA A 10 0.820 8.556 -2.927 1.00 0.00 O ATOM 121 CB ALA A 10 1.215 6.118 -5.048 1.00 0.00 C ATOM 0 H ALA A 10 0.829 4.261 -3.438 1.00 0.00 H new ATOM 0 HA ALA A 10 2.437 6.606 -3.376 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.381 7.073 -5.547 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.926 5.383 -5.426 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.199 5.776 -5.247 1.00 0.00 H new ATOM 127 N ARG A 11 -0.696 6.937 -2.560 1.00 0.00 N ATOM 128 CA ARG A 11 -1.686 7.838 -2.003 1.00 0.00 C ATOM 129 C ARG A 11 -1.217 8.459 -0.683 1.00 0.00 C ATOM 130 O ARG A 11 -1.855 9.367 -0.172 1.00 0.00 O ATOM 131 CB ARG A 11 -3.079 7.182 -1.858 1.00 0.00 C ATOM 132 CG ARG A 11 -3.085 5.776 -1.275 1.00 0.00 C ATOM 133 CD ARG A 11 -3.043 4.708 -2.363 1.00 0.00 C ATOM 134 NE ARG A 11 -4.156 4.828 -3.307 1.00 0.00 N ATOM 135 CZ ARG A 11 -4.452 3.918 -4.237 1.00 0.00 C ATOM 136 NH1 ARG A 11 -3.756 2.786 -4.315 1.00 0.00 N ATOM 137 NH2 ARG A 11 -5.448 4.136 -5.082 1.00 0.00 N ATOM 0 H ARG A 11 -0.983 5.958 -2.578 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.797 8.647 -2.725 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.698 7.820 -1.227 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.550 7.151 -2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -2.227 5.654 -0.613 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.979 5.639 -0.667 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.101 4.783 -2.905 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.067 3.721 -1.901 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.743 5.661 -3.250 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.992 2.611 -3.662 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.986 2.094 -5.028 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.988 4.999 -5.022 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.675 3.441 -5.793 1.00 0.00 H new ATOM 151 N MET A 12 -0.096 7.958 -0.128 1.00 0.00 N ATOM 152 CA MET A 12 0.463 8.514 1.118 1.00 0.00 C ATOM 153 C MET A 12 0.704 10.019 0.993 1.00 0.00 C ATOM 154 O MET A 12 0.783 10.723 1.996 1.00 0.00 O ATOM 155 CB MET A 12 1.793 7.845 1.500 1.00 0.00 C ATOM 156 CG MET A 12 2.965 8.256 0.610 1.00 0.00 C ATOM 157 SD MET A 12 4.575 8.000 1.384 1.00 0.00 S ATOM 158 CE MET A 12 4.545 6.238 1.670 1.00 0.00 C ATOM 0 H MET A 12 0.434 7.179 -0.518 1.00 0.00 H new ATOM 0 HA MET A 12 -0.275 8.317 1.896 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.030 8.092 2.535 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.673 6.763 1.450 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.922 7.688 -0.320 1.00 0.00 H new ATOM 0 HG3 MET A 12 2.860 9.308 0.346 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.485 5.799 1.336 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.412 6.044 2.734 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.720 5.793 1.114 1.00 0.00 H new ATOM 168 N ASN A 13 0.808 10.514 -0.243 1.00 0.00 N ATOM 169 CA ASN A 13 1.068 11.930 -0.464 1.00 0.00 C ATOM 170 C ASN A 13 -0.111 12.577 -1.174 1.00 0.00 C ATOM 171 O ASN A 13 0.036 13.565 -1.890 1.00 0.00 O ATOM 172 CB ASN A 13 2.388 12.165 -1.233 1.00 0.00 C ATOM 173 CG ASN A 13 2.461 11.455 -2.569 1.00 0.00 C ATOM 174 OD1 ASN A 13 2.008 11.970 -3.586 1.00 0.00 O ATOM 175 ND2 ASN A 13 3.068 10.284 -2.580 1.00 0.00 N ATOM 0 H ASN A 13 0.717 9.959 -1.094 1.00 0.00 H new ATOM 0 HA ASN A 13 1.188 12.403 0.511 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.516 13.235 -1.395 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.221 11.835 -0.612 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.174 9.773 -3.456 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.431 9.890 -1.712 1.00 0.00 H new ATOM 182 N ASP A 14 -1.291 12.022 -0.937 1.00 0.00 N ATOM 183 CA ASP A 14 -2.526 12.519 -1.541 1.00 0.00 C ATOM 184 C ASP A 14 -3.305 13.313 -0.493 1.00 0.00 C ATOM 185 O ASP A 14 -4.457 13.696 -0.696 1.00 0.00 O ATOM 186 CB ASP A 14 -3.382 11.338 -2.041 1.00 0.00 C ATOM 187 CG ASP A 14 -4.509 11.764 -2.964 1.00 0.00 C ATOM 188 OD1 ASP A 14 -4.225 12.185 -4.105 1.00 0.00 O ATOM 189 OD2 ASP A 14 -5.689 11.662 -2.555 1.00 0.00 O ATOM 0 H ASP A 14 -1.423 11.218 -0.324 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.285 13.161 -2.389 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.741 10.629 -2.565 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.803 10.814 -1.183 1.00 0.00 H new ATOM 194 N GLY A 15 -2.651 13.567 0.628 1.00 0.00 N ATOM 195 CA GLY A 15 -3.288 14.246 1.730 1.00 0.00 C ATOM 196 C GLY A 15 -3.453 13.325 2.916 1.00 0.00 C ATOM 197 O GLY A 15 -3.141 12.132 2.819 1.00 0.00 O ATOM 0 H GLY A 15 -1.678 13.310 0.793 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.694 15.113 2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.263 14.618 1.417 1.00 0.00 H new ATOM 201 N ALA A 16 -3.900 13.870 4.046 1.00 0.00 N ATOM 202 CA ALA A 16 -4.135 13.079 5.260 1.00 0.00 C ATOM 203 C ALA A 16 -5.035 11.875 4.999 1.00 0.00 C ATOM 204 O ALA A 16 -4.843 10.808 5.588 1.00 0.00 O ATOM 205 CB ALA A 16 -4.732 13.952 6.349 1.00 0.00 C ATOM 0 H ALA A 16 -4.109 14.863 4.149 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.169 12.698 5.590 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.901 13.353 7.244 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -4.044 14.765 6.581 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -5.680 14.366 6.005 1.00 0.00 H new ATOM 211 N LEU A 17 -6.005 12.040 4.108 1.00 0.00 N ATOM 212 CA LEU A 17 -6.914 10.953 3.774 1.00 0.00 C ATOM 213 C LEU A 17 -6.150 9.881 3.000 1.00 0.00 C ATOM 214 O LEU A 17 -6.355 8.683 3.197 1.00 0.00 O ATOM 215 CB LEU A 17 -8.092 11.482 2.937 1.00 0.00 C ATOM 216 CG LEU A 17 -9.461 10.808 3.159 1.00 0.00 C ATOM 217 CD1 LEU A 17 -9.412 9.322 2.841 1.00 0.00 C ATOM 218 CD2 LEU A 17 -9.941 11.036 4.583 1.00 0.00 C ATOM 0 H LEU A 17 -6.181 12.911 3.607 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.315 10.520 4.690 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -8.201 12.547 3.140 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.831 11.383 1.883 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.172 11.267 2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.395 8.881 3.009 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.125 9.182 1.799 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -8.681 8.836 3.487 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.908 10.554 4.722 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.220 10.612 5.282 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.039 12.106 4.767 1.00 0.00 H new ATOM 230 N GLY A 18 -5.239 10.334 2.147 1.00 0.00 N ATOM 231 CA GLY A 18 -4.435 9.434 1.353 1.00 0.00 C ATOM 232 C GLY A 18 -3.600 8.507 2.203 1.00 0.00 C ATOM 233 O GLY A 18 -3.441 7.336 1.871 1.00 0.00 O ATOM 0 H GLY A 18 -5.044 11.323 1.992 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.085 8.844 0.707 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.781 10.014 0.702 1.00 0.00 H new ATOM 237 N ALA A 19 -3.058 9.033 3.305 1.00 0.00 N ATOM 238 CA ALA A 19 -2.245 8.243 4.219 1.00 0.00 C ATOM 239 C ALA A 19 -3.043 7.078 4.776 1.00 0.00 C ATOM 240 O ALA A 19 -2.511 5.989 5.004 1.00 0.00 O ATOM 241 CB ALA A 19 -1.717 9.117 5.346 1.00 0.00 C ATOM 0 H ALA A 19 -3.171 10.008 3.582 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.397 7.840 3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.111 8.513 6.021 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.107 9.918 4.930 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.554 9.547 5.896 1.00 0.00 H new ATOM 247 N LYS A 20 -4.330 7.312 4.974 1.00 0.00 N ATOM 248 CA LYS A 20 -5.214 6.306 5.513 1.00 0.00 C ATOM 249 C LYS A 20 -5.474 5.236 4.472 1.00 0.00 C ATOM 250 O LYS A 20 -5.451 4.042 4.771 1.00 0.00 O ATOM 251 CB LYS A 20 -6.529 6.940 5.953 1.00 0.00 C ATOM 252 CG LYS A 20 -7.093 6.352 7.230 1.00 0.00 C ATOM 253 CD LYS A 20 -6.141 6.569 8.399 1.00 0.00 C ATOM 254 CE LYS A 20 -5.893 8.048 8.661 1.00 0.00 C ATOM 255 NZ LYS A 20 -4.959 8.252 9.798 1.00 0.00 N ATOM 0 H LYS A 20 -4.784 8.201 4.765 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.740 5.849 6.381 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.377 8.010 6.093 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.263 6.824 5.155 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.057 6.811 7.451 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.272 5.285 7.095 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.554 6.106 9.295 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.193 6.073 8.192 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.483 8.513 7.765 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.840 8.544 8.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.813 9.271 9.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.362 7.829 10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.048 7.799 9.584 1.00 0.00 H new ATOM 269 N VAL A 21 -5.717 5.675 3.251 1.00 0.00 N ATOM 270 CA VAL A 21 -5.947 4.769 2.144 1.00 0.00 C ATOM 271 C VAL A 21 -4.700 3.929 1.892 1.00 0.00 C ATOM 272 O VAL A 21 -4.775 2.716 1.694 1.00 0.00 O ATOM 273 CB VAL A 21 -6.309 5.541 0.855 1.00 0.00 C ATOM 274 CG1 VAL A 21 -6.612 4.578 -0.278 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.487 6.472 1.102 1.00 0.00 C ATOM 0 H VAL A 21 -5.760 6.663 3.001 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.784 4.122 2.409 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.451 6.147 0.565 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.865 5.141 -1.176 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.737 3.958 -0.472 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.453 3.942 -0.000 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.727 7.007 0.183 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.352 5.889 1.419 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.227 7.188 1.881 1.00 0.00 H new ATOM 285 N ALA A 22 -3.557 4.596 1.915 1.00 0.00 N ATOM 286 CA ALA A 22 -2.271 3.956 1.699 1.00 0.00 C ATOM 287 C ALA A 22 -2.027 2.840 2.706 1.00 0.00 C ATOM 288 O ALA A 22 -1.779 1.694 2.324 1.00 0.00 O ATOM 289 CB ALA A 22 -1.157 4.989 1.775 1.00 0.00 C ATOM 0 H ALA A 22 -3.496 5.600 2.085 1.00 0.00 H new ATOM 0 HA ALA A 22 -2.279 3.509 0.705 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -0.196 4.501 1.612 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.312 5.749 1.009 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.163 5.459 2.759 1.00 0.00 H new ATOM 295 N GLN A 23 -2.109 3.178 3.989 1.00 0.00 N ATOM 296 CA GLN A 23 -1.853 2.210 5.047 1.00 0.00 C ATOM 297 C GLN A 23 -2.845 1.047 4.974 1.00 0.00 C ATOM 298 O GLN A 23 -2.470 -0.105 5.157 1.00 0.00 O ATOM 299 CB GLN A 23 -1.895 2.881 6.430 1.00 0.00 C ATOM 300 CG GLN A 23 -3.290 3.122 6.968 1.00 0.00 C ATOM 301 CD GLN A 23 -3.302 4.002 8.196 1.00 0.00 C ATOM 302 OE1 GLN A 23 -3.363 5.224 8.093 1.00 0.00 O ATOM 303 NE2 GLN A 23 -3.255 3.393 9.362 1.00 0.00 N ATOM 0 H GLN A 23 -2.350 4.112 4.319 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.850 1.809 4.899 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.348 2.259 7.139 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.371 3.835 6.373 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.899 3.583 6.191 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.752 2.164 7.209 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -3.205 2.375 9.404 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.269 3.939 10.223 1.00 0.00 H new ATOM 312 N ALA A 24 -4.102 1.360 4.666 1.00 0.00 N ATOM 313 CA ALA A 24 -5.148 0.349 4.580 1.00 0.00 C ATOM 314 C ALA A 24 -4.854 -0.626 3.461 1.00 0.00 C ATOM 315 O ALA A 24 -4.867 -1.845 3.661 1.00 0.00 O ATOM 316 CB ALA A 24 -6.502 1.009 4.359 1.00 0.00 C ATOM 0 H ALA A 24 -4.419 2.310 4.472 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.174 -0.201 5.521 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.275 0.243 4.297 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.721 1.678 5.191 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.481 1.580 3.431 1.00 0.00 H new ATOM 322 N ALA A 25 -4.567 -0.086 2.289 1.00 0.00 N ATOM 323 CA ALA A 25 -4.267 -0.893 1.128 1.00 0.00 C ATOM 324 C ALA A 25 -3.006 -1.711 1.357 1.00 0.00 C ATOM 325 O ALA A 25 -2.908 -2.857 0.919 1.00 0.00 O ATOM 326 CB ALA A 25 -4.113 -0.014 -0.106 1.00 0.00 C ATOM 0 H ALA A 25 -4.536 0.919 2.120 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.098 -1.579 0.963 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.887 -0.638 -0.971 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.041 0.530 -0.283 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.301 0.695 0.052 1.00 0.00 H new ATOM 332 N CYS A 26 -2.054 -1.128 2.071 1.00 0.00 N ATOM 333 CA CYS A 26 -0.779 -1.771 2.328 1.00 0.00 C ATOM 334 C CYS A 26 -0.936 -2.935 3.304 1.00 0.00 C ATOM 335 O CYS A 26 -0.565 -4.068 2.992 1.00 0.00 O ATOM 336 CB CYS A 26 0.223 -0.754 2.876 1.00 0.00 C ATOM 337 SG CYS A 26 1.926 -1.376 2.984 1.00 0.00 S ATOM 0 H CYS A 26 -2.145 -0.201 2.486 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.404 -2.169 1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.210 0.131 2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.101 -0.439 3.868 1.00 0.00 H new ATOM 342 N ILE A 27 -1.526 -2.658 4.468 1.00 0.00 N ATOM 343 CA ILE A 27 -1.704 -3.667 5.508 1.00 0.00 C ATOM 344 C ILE A 27 -2.458 -4.880 4.972 1.00 0.00 C ATOM 345 O ILE A 27 -1.988 -6.014 5.097 1.00 0.00 O ATOM 346 CB ILE A 27 -2.471 -3.092 6.729 1.00 0.00 C ATOM 347 CG1 ILE A 27 -1.669 -1.963 7.385 1.00 0.00 C ATOM 348 CG2 ILE A 27 -2.775 -4.188 7.746 1.00 0.00 C ATOM 349 CD1 ILE A 27 -2.451 -1.169 8.408 1.00 0.00 C ATOM 0 H ILE A 27 -1.890 -1.737 4.713 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.708 -3.973 5.827 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.417 -2.685 6.373 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.788 -2.388 7.866 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.313 -1.286 6.609 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.313 -3.760 8.592 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.388 -4.958 7.278 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.842 -4.630 8.095 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.815 -0.389 8.827 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -3.317 -0.713 7.929 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.785 -1.832 9.206 1.00 0.00 H new ATOM 361 N SER A 28 -3.606 -4.637 4.351 1.00 0.00 N ATOM 362 CA SER A 28 -4.418 -5.713 3.813 1.00 0.00 C ATOM 363 C SER A 28 -3.646 -6.537 2.775 1.00 0.00 C ATOM 364 O SER A 28 -3.688 -7.770 2.799 1.00 0.00 O ATOM 365 CB SER A 28 -5.697 -5.151 3.211 1.00 0.00 C ATOM 366 OG SER A 28 -6.389 -4.353 4.161 1.00 0.00 O ATOM 0 H SER A 28 -3.992 -3.704 4.209 1.00 0.00 H new ATOM 0 HA SER A 28 -4.677 -6.383 4.633 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.459 -4.554 2.331 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.338 -5.967 2.878 1.00 0.00 H new ATOM 0 HG SER A 28 -6.021 -3.445 4.155 1.00 0.00 H new ATOM 372 N SER A 29 -2.932 -5.857 1.878 1.00 0.00 N ATOM 373 CA SER A 29 -2.145 -6.540 0.859 1.00 0.00 C ATOM 374 C SER A 29 -1.045 -7.390 1.490 1.00 0.00 C ATOM 375 O SER A 29 -0.746 -8.489 1.016 1.00 0.00 O ATOM 376 CB SER A 29 -1.543 -5.535 -0.119 1.00 0.00 C ATOM 377 OG SER A 29 -2.561 -4.801 -0.789 1.00 0.00 O ATOM 0 H SER A 29 -2.884 -4.839 1.838 1.00 0.00 H new ATOM 0 HA SER A 29 -2.814 -7.203 0.311 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.888 -4.848 0.417 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.926 -6.058 -0.850 1.00 0.00 H new ATOM 0 HG SER A 29 -2.885 -4.083 -0.206 1.00 0.00 H new ATOM 383 N CYS A 30 -0.450 -6.881 2.561 1.00 0.00 N ATOM 384 CA CYS A 30 0.591 -7.593 3.254 1.00 0.00 C ATOM 385 C CYS A 30 0.034 -8.848 3.903 1.00 0.00 C ATOM 386 O CYS A 30 0.581 -9.932 3.745 1.00 0.00 O ATOM 387 CB CYS A 30 1.252 -6.685 4.281 1.00 0.00 C ATOM 388 SG CYS A 30 2.193 -5.318 3.534 1.00 0.00 S ATOM 0 H CYS A 30 -0.679 -5.972 2.963 1.00 0.00 H new ATOM 0 HA CYS A 30 1.351 -7.900 2.535 1.00 0.00 H new ATOM 0 HB2 CYS A 30 0.486 -6.273 4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.920 -7.279 4.904 1.00 0.00 H new ATOM 393 N LYS A 31 -1.074 -8.699 4.602 1.00 0.00 N ATOM 394 CA LYS A 31 -1.723 -9.821 5.259 1.00 0.00 C ATOM 395 C LYS A 31 -2.079 -10.899 4.246 1.00 0.00 C ATOM 396 O LYS A 31 -1.886 -12.086 4.498 1.00 0.00 O ATOM 397 CB LYS A 31 -2.980 -9.337 5.970 1.00 0.00 C ATOM 398 CG LYS A 31 -2.705 -8.338 7.083 1.00 0.00 C ATOM 399 CD LYS A 31 -3.901 -7.428 7.323 1.00 0.00 C ATOM 400 CE LYS A 31 -5.177 -8.204 7.611 1.00 0.00 C ATOM 401 NZ LYS A 31 -5.067 -9.057 8.825 1.00 0.00 N ATOM 0 H LYS A 31 -1.548 -7.805 4.731 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.036 -10.249 5.989 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.647 -8.879 5.239 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.505 -10.197 6.387 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.463 -8.872 8.002 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.834 -7.736 6.826 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.686 -6.765 8.161 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.054 -6.796 6.448 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.003 -7.504 7.737 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -5.418 -8.830 6.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.974 -9.537 8.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -4.320 -9.767 8.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.830 -8.464 9.646 1.00 0.00 H new ATOM 415 N PHE A 32 -2.570 -10.468 3.091 1.00 0.00 N ATOM 416 CA PHE A 32 -2.965 -11.375 2.022 1.00 0.00 C ATOM 417 C PHE A 32 -1.797 -12.245 1.545 1.00 0.00 C ATOM 418 O PHE A 32 -1.985 -13.410 1.200 1.00 0.00 O ATOM 419 CB PHE A 32 -3.528 -10.579 0.849 1.00 0.00 C ATOM 420 CG PHE A 32 -4.790 -11.157 0.288 1.00 0.00 C ATOM 421 CD1 PHE A 32 -6.015 -10.819 0.834 1.00 0.00 C ATOM 422 CD2 PHE A 32 -4.755 -12.038 -0.778 1.00 0.00 C ATOM 423 CE1 PHE A 32 -7.185 -11.349 0.328 1.00 0.00 C ATOM 424 CE2 PHE A 32 -5.921 -12.572 -1.291 1.00 0.00 C ATOM 425 CZ PHE A 32 -7.138 -12.227 -0.738 1.00 0.00 C ATOM 0 H PHE A 32 -2.705 -9.482 2.870 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.731 -12.040 2.421 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -3.718 -9.556 1.172 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -2.778 -10.530 0.060 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.057 -10.132 1.666 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.805 -12.311 -1.214 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -8.135 -11.078 0.764 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.881 -13.259 -2.124 1.00 0.00 H new ATOM 0 HZ PHE A 32 -8.051 -12.642 -1.138 1.00 0.00 H new ATOM 435 N GLN A 33 -0.597 -11.680 1.541 1.00 0.00 N ATOM 436 CA GLN A 33 0.587 -12.405 1.081 1.00 0.00 C ATOM 437 C GLN A 33 1.316 -13.068 2.246 1.00 0.00 C ATOM 438 O GLN A 33 2.481 -13.467 2.123 1.00 0.00 O ATOM 439 CB GLN A 33 1.523 -11.471 0.304 1.00 0.00 C ATOM 440 CG GLN A 33 2.007 -10.275 1.097 1.00 0.00 C ATOM 441 CD GLN A 33 2.749 -9.272 0.246 1.00 0.00 C ATOM 442 OE1 GLN A 33 3.968 -9.353 0.083 1.00 0.00 O ATOM 443 NE2 GLN A 33 2.022 -8.319 -0.300 1.00 0.00 N ATOM 0 H GLN A 33 -0.415 -10.725 1.849 1.00 0.00 H new ATOM 0 HA GLN A 33 0.258 -13.196 0.407 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.388 -12.042 -0.035 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.006 -11.116 -0.587 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.153 -9.786 1.566 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.660 -10.617 1.900 1.00 0.00 H new ATOM 0 HE21 GLN A 33 1.015 -8.290 -0.139 1.00 0.00 H new ATOM 0 HE22 GLN A 33 2.466 -7.610 -0.884 1.00 0.00 H new ATOM 452 N ASN A 34 0.610 -13.182 3.369 1.00 0.00 N ATOM 453 CA ASN A 34 1.117 -13.838 4.573 1.00 0.00 C ATOM 454 C ASN A 34 2.226 -13.016 5.229 1.00 0.00 C ATOM 455 O ASN A 34 3.303 -13.515 5.558 1.00 0.00 O ATOM 456 CB ASN A 34 1.565 -15.286 4.271 1.00 0.00 C ATOM 457 CG ASN A 34 1.901 -16.087 5.521 1.00 0.00 C ATOM 458 OD1 ASN A 34 1.008 -16.573 6.219 1.00 0.00 O ATOM 459 ND2 ASN A 34 3.181 -16.261 5.787 1.00 0.00 N ATOM 0 H ASN A 34 -0.338 -12.819 3.470 1.00 0.00 H new ATOM 0 HA ASN A 34 0.301 -13.899 5.293 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.773 -15.797 3.723 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.438 -15.260 3.619 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.463 -16.815 6.596 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.889 -15.842 5.184 1.00 0.00 H new ATOM 466 N CYS A 35 1.958 -11.744 5.392 1.00 0.00 N ATOM 467 CA CYS A 35 2.858 -10.860 6.080 1.00 0.00 C ATOM 468 C CYS A 35 2.194 -10.367 7.349 1.00 0.00 C ATOM 469 O CYS A 35 1.009 -10.019 7.339 1.00 0.00 O ATOM 470 CB CYS A 35 3.252 -9.687 5.189 1.00 0.00 C ATOM 471 SG CYS A 35 4.264 -10.148 3.746 1.00 0.00 S ATOM 0 H CYS A 35 1.108 -11.295 5.050 1.00 0.00 H new ATOM 0 HA CYS A 35 3.769 -11.402 6.335 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.346 -9.191 4.839 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.802 -8.961 5.787 1.00 0.00 H new ATOM 0 HG CYS A 35 4.366 -9.130 2.944 1.00 0.00 H new ATOM 476 N GLY A 36 2.948 -10.371 8.434 1.00 0.00 N ATOM 477 CA GLY A 36 2.433 -9.952 9.732 1.00 0.00 C ATOM 478 C GLY A 36 1.777 -8.591 9.696 1.00 0.00 C ATOM 479 O GLY A 36 0.715 -8.386 10.290 1.00 0.00 O ATOM 0 H GLY A 36 3.926 -10.661 8.445 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.711 -10.688 10.085 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.250 -9.936 10.453 1.00 0.00 H new ATOM 483 N THR A 37 2.401 -7.665 9.003 1.00 0.00 N ATOM 484 CA THR A 37 1.844 -6.343 8.878 1.00 0.00 C ATOM 485 C THR A 37 2.400 -5.612 7.662 1.00 0.00 C ATOM 486 O THR A 37 3.272 -6.128 6.953 1.00 0.00 O ATOM 487 CB THR A 37 2.070 -5.507 10.169 1.00 0.00 C ATOM 488 OG1 THR A 37 1.253 -4.326 10.144 1.00 0.00 O ATOM 489 CG2 THR A 37 3.535 -5.115 10.321 1.00 0.00 C ATOM 0 H THR A 37 3.289 -7.804 8.521 1.00 0.00 H new ATOM 0 HA THR A 37 0.770 -6.462 8.735 1.00 0.00 H new ATOM 0 HB THR A 37 1.788 -6.125 11.022 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.402 -3.808 10.962 1.00 0.00 H new ATOM 0 HG21 THR A 37 3.663 -4.531 11.233 1.00 0.00 H new ATOM 0 HG22 THR A 37 4.148 -6.014 10.377 1.00 0.00 H new ATOM 0 HG23 THR A 37 3.843 -4.519 9.462 1.00 0.00 H new ATOM 497 N GLY A 38 1.889 -4.419 7.439 1.00 0.00 N ATOM 498 CA GLY A 38 2.308 -3.619 6.330 1.00 0.00 C ATOM 499 C GLY A 38 2.284 -2.161 6.674 1.00 0.00 C ATOM 500 O GLY A 38 1.442 -1.724 7.459 1.00 0.00 O ATOM 0 H GLY A 38 1.175 -3.987 8.025 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.315 -3.908 6.030 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.655 -3.805 5.477 1.00 0.00 H new ATOM 504 N HIS A 39 3.204 -1.408 6.127 1.00 0.00 N ATOM 505 CA HIS A 39 3.235 0.016 6.361 1.00 0.00 C ATOM 506 C HIS A 39 3.821 0.721 5.166 1.00 0.00 C ATOM 507 O HIS A 39 4.637 0.157 4.434 1.00 0.00 O ATOM 508 CB HIS A 39 3.996 0.382 7.664 1.00 0.00 C ATOM 509 CG HIS A 39 5.499 0.277 7.601 1.00 0.00 C ATOM 510 ND1 HIS A 39 6.207 -0.803 8.083 1.00 0.00 N ATOM 511 CD2 HIS A 39 6.428 1.149 7.140 1.00 0.00 C ATOM 512 CE1 HIS A 39 7.498 -0.588 7.921 1.00 0.00 C ATOM 513 NE2 HIS A 39 7.658 0.587 7.352 1.00 0.00 N ATOM 0 H HIS A 39 3.943 -1.756 5.516 1.00 0.00 H new ATOM 0 HA HIS A 39 2.208 0.354 6.500 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.734 1.403 7.940 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.639 -0.266 8.464 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.234 2.111 6.688 1.00 0.00 H new ATOM 0 HE1 HIS A 39 8.291 -1.263 8.207 1.00 0.00 H new ATOM 0 HE2 HIS A 39 8.553 1.011 7.108 1.00 0.00 H new ATOM 522 N CYS A 40 3.417 1.934 4.965 1.00 0.00 N ATOM 523 CA CYS A 40 3.901 2.699 3.857 1.00 0.00 C ATOM 524 C CYS A 40 5.184 3.384 4.233 1.00 0.00 C ATOM 525 O CYS A 40 5.241 4.126 5.214 1.00 0.00 O ATOM 526 CB CYS A 40 2.860 3.700 3.421 1.00 0.00 C ATOM 527 SG CYS A 40 1.294 2.932 2.936 1.00 0.00 S ATOM 0 H CYS A 40 2.746 2.422 5.559 1.00 0.00 H new ATOM 0 HA CYS A 40 4.100 2.032 3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.677 4.402 4.234 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.249 4.278 2.583 1.00 0.00 H new ATOM 532 N GLU A 41 6.214 3.127 3.474 1.00 0.00 N ATOM 533 CA GLU A 41 7.503 3.678 3.769 1.00 0.00 C ATOM 534 C GLU A 41 8.137 4.231 2.505 1.00 0.00 C ATOM 535 O GLU A 41 7.947 3.682 1.421 1.00 0.00 O ATOM 536 CB GLU A 41 8.379 2.587 4.381 1.00 0.00 C ATOM 537 CG GLU A 41 9.690 3.067 4.954 1.00 0.00 C ATOM 538 CD GLU A 41 10.413 1.971 5.692 1.00 0.00 C ATOM 539 OE1 GLU A 41 10.095 1.746 6.880 1.00 0.00 O ATOM 540 OE2 GLU A 41 11.287 1.323 5.091 1.00 0.00 O ATOM 0 H GLU A 41 6.182 2.536 2.643 1.00 0.00 H new ATOM 0 HA GLU A 41 7.401 4.498 4.480 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.815 2.090 5.170 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.586 1.838 3.617 1.00 0.00 H new ATOM 0 HG2 GLU A 41 10.323 3.442 4.149 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.507 3.901 5.631 1.00 0.00 H new ATOM 547 N ARG A 42 8.868 5.319 2.633 1.00 0.00 N ATOM 548 CA ARG A 42 9.539 5.891 1.495 1.00 0.00 C ATOM 549 C ARG A 42 10.922 5.329 1.376 1.00 0.00 C ATOM 550 O ARG A 42 11.706 5.360 2.325 1.00 0.00 O ATOM 551 CB ARG A 42 9.586 7.418 1.559 1.00 0.00 C ATOM 552 CG ARG A 42 8.273 8.076 1.195 1.00 0.00 C ATOM 553 CD ARG A 42 8.392 9.589 1.136 1.00 0.00 C ATOM 554 NE ARG A 42 8.833 10.055 -0.179 1.00 0.00 N ATOM 555 CZ ARG A 42 8.760 11.325 -0.592 1.00 0.00 C ATOM 556 NH1 ARG A 42 8.286 12.267 0.214 1.00 0.00 N ATOM 557 NH2 ARG A 42 9.164 11.646 -1.809 1.00 0.00 N ATOM 0 H ARG A 42 9.009 5.819 3.511 1.00 0.00 H new ATOM 0 HA ARG A 42 8.964 5.625 0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 42 9.870 7.723 2.566 1.00 0.00 H new ATOM 0 HB3 ARG A 42 10.363 7.779 0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.935 7.701 0.229 1.00 0.00 H new ATOM 0 HG3 ARG A 42 7.514 7.800 1.927 1.00 0.00 H new ATOM 0 HD2 ARG A 42 7.428 10.038 1.375 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.097 9.927 1.895 1.00 0.00 H new ATOM 0 HE ARG A 42 9.222 9.366 -0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.975 12.024 1.155 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.233 13.234 -0.107 1.00 0.00 H new ATOM 0 HH21 ARG A 42 9.531 10.926 -2.431 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.109 12.614 -2.126 1.00 0.00 H new ATOM 571 N ARG A 43 11.212 4.807 0.223 1.00 0.00 N ATOM 572 CA ARG A 43 12.491 4.214 -0.043 1.00 0.00 C ATOM 573 C ARG A 43 13.042 4.786 -1.322 1.00 0.00 C ATOM 574 O ARG A 43 12.447 4.634 -2.393 1.00 0.00 O ATOM 575 CB ARG A 43 12.385 2.686 -0.081 1.00 0.00 C ATOM 576 CG ARG A 43 11.878 2.113 1.237 1.00 0.00 C ATOM 577 CD ARG A 43 12.115 0.625 1.361 1.00 0.00 C ATOM 578 NE ARG A 43 11.859 0.162 2.729 1.00 0.00 N ATOM 579 CZ ARG A 43 11.931 -1.099 3.140 1.00 0.00 C ATOM 580 NH1 ARG A 43 12.236 -2.067 2.289 1.00 0.00 N ATOM 581 NH2 ARG A 43 11.690 -1.385 4.410 1.00 0.00 N ATOM 0 H ARG A 43 10.566 4.779 -0.565 1.00 0.00 H new ATOM 0 HA ARG A 43 13.186 4.452 0.762 1.00 0.00 H new ATOM 0 HB2 ARG A 43 11.713 2.390 -0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.363 2.261 -0.308 1.00 0.00 H new ATOM 0 HG2 ARG A 43 12.371 2.625 2.064 1.00 0.00 H new ATOM 0 HG3 ARG A 43 10.811 2.315 1.329 1.00 0.00 H new ATOM 0 HD2 ARG A 43 11.467 0.091 0.666 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.143 0.393 1.081 1.00 0.00 H new ATOM 0 HE ARG A 43 11.605 0.866 3.422 1.00 0.00 H new ATOM 0 HH11 ARG A 43 12.418 -1.847 1.310 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.289 -3.033 2.613 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.451 -0.640 5.064 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.743 -2.351 4.734 1.00 0.00 H new ATOM 595 N GLY A 44 14.169 5.460 -1.207 1.00 0.00 N ATOM 596 CA GLY A 44 14.727 6.169 -2.329 1.00 0.00 C ATOM 597 C GLY A 44 13.767 7.228 -2.829 1.00 0.00 C ATOM 598 O GLY A 44 13.558 7.374 -4.036 1.00 0.00 O ATOM 0 H GLY A 44 14.712 5.529 -0.346 1.00 0.00 H new ATOM 0 HA2 GLY A 44 15.669 6.634 -2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 44 14.952 5.468 -3.132 1.00 0.00 H new ATOM 602 N GLY A 45 13.173 7.975 -1.886 1.00 0.00 N ATOM 603 CA GLY A 45 12.175 8.980 -2.224 1.00 0.00 C ATOM 604 C GLY A 45 10.853 8.396 -2.688 1.00 0.00 C ATOM 605 O GLY A 45 9.836 9.080 -2.695 1.00 0.00 O ATOM 0 H GLY A 45 13.371 7.896 -0.889 1.00 0.00 H new ATOM 0 HA2 GLY A 45 11.998 9.610 -1.353 1.00 0.00 H new ATOM 0 HA3 GLY A 45 12.572 9.624 -3.008 1.00 0.00 H new ATOM 609 N ARG A 46 10.863 7.139 -3.029 1.00 0.00 N ATOM 610 CA ARG A 46 9.698 6.497 -3.576 1.00 0.00 C ATOM 611 C ARG A 46 8.833 5.888 -2.498 1.00 0.00 C ATOM 612 O ARG A 46 9.273 5.002 -1.761 1.00 0.00 O ATOM 613 CB ARG A 46 10.099 5.445 -4.595 1.00 0.00 C ATOM 614 CG ARG A 46 10.778 6.022 -5.820 1.00 0.00 C ATOM 615 CD ARG A 46 9.840 6.936 -6.593 1.00 0.00 C ATOM 616 NE ARG A 46 10.343 7.234 -7.933 1.00 0.00 N ATOM 617 CZ ARG A 46 10.197 8.406 -8.557 1.00 0.00 C ATOM 618 NH1 ARG A 46 9.619 9.430 -7.941 1.00 0.00 N ATOM 619 NH2 ARG A 46 10.634 8.551 -9.799 1.00 0.00 N ATOM 0 H ARG A 46 11.676 6.530 -2.937 1.00 0.00 H new ATOM 0 HA ARG A 46 9.106 7.264 -4.075 1.00 0.00 H new ATOM 0 HB2 ARG A 46 10.769 4.728 -4.121 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.211 4.894 -4.906 1.00 0.00 H new ATOM 0 HG2 ARG A 46 11.665 6.579 -5.518 1.00 0.00 H new ATOM 0 HG3 ARG A 46 11.115 5.212 -6.467 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.859 6.467 -6.670 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.705 7.867 -6.042 1.00 0.00 H new ATOM 0 HE ARG A 46 10.841 6.494 -8.427 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.282 9.325 -6.984 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.512 10.321 -8.425 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.081 7.769 -10.277 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.524 9.445 -10.277 1.00 0.00 H new ATOM 633 N PRO A 47 7.594 6.369 -2.370 1.00 0.00 N ATOM 634 CA PRO A 47 6.642 5.815 -1.426 1.00 0.00 C ATOM 635 C PRO A 47 6.296 4.396 -1.819 1.00 0.00 C ATOM 636 O PRO A 47 5.872 4.151 -2.934 1.00 0.00 O ATOM 637 CB PRO A 47 5.417 6.722 -1.574 1.00 0.00 C ATOM 638 CG PRO A 47 5.555 7.352 -2.914 1.00 0.00 C ATOM 639 CD PRO A 47 7.024 7.490 -3.146 1.00 0.00 C ATOM 0 HA PRO A 47 7.020 5.778 -0.404 1.00 0.00 H new ATOM 0 HB2 PRO A 47 4.492 6.149 -1.502 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.388 7.475 -0.786 1.00 0.00 H new ATOM 0 HG2 PRO A 47 5.093 6.736 -3.686 1.00 0.00 H new ATOM 0 HG3 PRO A 47 5.061 8.323 -2.943 1.00 0.00 H new ATOM 0 HD2 PRO A 47 7.273 7.415 -4.204 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.398 8.453 -2.798 1.00 0.00 H new ATOM 647 N THR A 48 6.503 3.461 -0.930 1.00 0.00 N ATOM 648 CA THR A 48 6.256 2.078 -1.248 1.00 0.00 C ATOM 649 C THR A 48 5.565 1.382 -0.081 1.00 0.00 C ATOM 650 O THR A 48 5.675 1.817 1.066 1.00 0.00 O ATOM 651 CB THR A 48 7.591 1.355 -1.567 1.00 0.00 C ATOM 652 OG1 THR A 48 8.362 2.152 -2.477 1.00 0.00 O ATOM 653 CG2 THR A 48 7.347 -0.012 -2.192 1.00 0.00 C ATOM 0 H THR A 48 6.841 3.630 0.017 1.00 0.00 H new ATOM 0 HA THR A 48 5.607 2.036 -2.123 1.00 0.00 H new ATOM 0 HB THR A 48 8.131 1.217 -0.630 1.00 0.00 H new ATOM 0 HG1 THR A 48 8.686 2.954 -2.016 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.303 -0.491 -2.403 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.775 -0.631 -1.501 1.00 0.00 H new ATOM 0 HG23 THR A 48 6.788 0.107 -3.120 1.00 0.00 H new ATOM 661 N CYS A 49 4.840 0.327 -0.376 1.00 0.00 N ATOM 662 CA CYS A 49 4.214 -0.470 0.649 1.00 0.00 C ATOM 663 C CYS A 49 5.168 -1.561 1.067 1.00 0.00 C ATOM 664 O CYS A 49 5.467 -2.472 0.287 1.00 0.00 O ATOM 665 CB CYS A 49 2.913 -1.086 0.125 1.00 0.00 C ATOM 666 SG CYS A 49 2.178 -2.341 1.222 1.00 0.00 S ATOM 0 H CYS A 49 4.670 0.000 -1.327 1.00 0.00 H new ATOM 0 HA CYS A 49 3.974 0.161 1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.186 -0.289 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.106 -1.539 -0.847 1.00 0.00 H new ATOM 671 N VAL A 50 5.687 -1.451 2.271 1.00 0.00 N ATOM 672 CA VAL A 50 6.621 -2.423 2.757 1.00 0.00 C ATOM 673 C VAL A 50 6.006 -3.261 3.874 1.00 0.00 C ATOM 674 O VAL A 50 5.475 -2.733 4.861 1.00 0.00 O ATOM 675 CB VAL A 50 7.961 -1.782 3.211 1.00 0.00 C ATOM 676 CG1 VAL A 50 8.566 -0.961 2.080 1.00 0.00 C ATOM 677 CG2 VAL A 50 7.774 -0.923 4.441 1.00 0.00 C ATOM 0 H VAL A 50 5.474 -0.697 2.924 1.00 0.00 H new ATOM 0 HA VAL A 50 6.855 -3.083 1.922 1.00 0.00 H new ATOM 0 HB VAL A 50 8.646 -2.590 3.468 1.00 0.00 H new ATOM 0 HG11 VAL A 50 9.505 -0.518 2.414 1.00 0.00 H new ATOM 0 HG12 VAL A 50 8.754 -1.607 1.222 1.00 0.00 H new ATOM 0 HG13 VAL A 50 7.873 -0.170 1.794 1.00 0.00 H new ATOM 0 HG21 VAL A 50 8.731 -0.490 4.731 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.066 -0.124 4.222 1.00 0.00 H new ATOM 0 HG23 VAL A 50 7.390 -1.535 5.257 1.00 0.00 H new ATOM 687 N CYS A 51 6.038 -4.554 3.693 1.00 0.00 N ATOM 688 CA CYS A 51 5.472 -5.468 4.653 1.00 0.00 C ATOM 689 C CYS A 51 6.513 -5.935 5.646 1.00 0.00 C ATOM 690 O CYS A 51 7.708 -5.985 5.342 1.00 0.00 O ATOM 691 CB CYS A 51 4.867 -6.670 3.945 1.00 0.00 C ATOM 692 SG CYS A 51 3.728 -6.248 2.593 1.00 0.00 S ATOM 0 H CYS A 51 6.456 -5.004 2.879 1.00 0.00 H new ATOM 0 HA CYS A 51 4.691 -4.936 5.196 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.673 -7.285 3.546 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.334 -7.277 4.677 1.00 0.00 H new ATOM 697 N SER A 52 6.063 -6.262 6.829 1.00 0.00 N ATOM 698 CA SER A 52 6.926 -6.769 7.864 1.00 0.00 C ATOM 699 C SER A 52 6.407 -8.123 8.333 1.00 0.00 C ATOM 700 O SER A 52 5.193 -8.371 8.300 1.00 0.00 O ATOM 701 CB SER A 52 6.975 -5.777 9.030 1.00 0.00 C ATOM 702 OG SER A 52 7.270 -4.464 8.567 1.00 0.00 O ATOM 0 H SER A 52 5.084 -6.184 7.103 1.00 0.00 H new ATOM 0 HA SER A 52 7.936 -6.893 7.474 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.019 -5.776 9.553 1.00 0.00 H new ATOM 0 HB3 SER A 52 7.731 -6.092 9.749 1.00 0.00 H new ATOM 0 HG SER A 52 7.295 -3.847 9.328 1.00 0.00 H new