USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 493 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 12 THR OG1 : rot 180:sc= -0.469 USER MOD Single : A 16 THR OG1 : rot 43:sc= 0.335 USER MOD Single : A 19 ASN : amide:sc= 0.496 K(o=0.5,f=-4.3!) USER MOD Single : A 21 MET CE :methyl -147:sc= 0 (180deg=-0.362) USER MOD Single : A 23 LYS NZ :NH3+ -152:sc= 2.47 (180deg=2.21) USER MOD Single : A 28 ASN : amide:sc= 0.838 K(o=0.84,f=-0.21) USER MOD Single : A 30 HIS : no HE2:sc= 1.22 K(o=1.2,f=-4.2!) USER MOD Single : A 35 HIS : +bothHN:sc= -0.112 K(o=-0.11,f=-5.8!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00393) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 52 LYS NZ :NH3+ 167:sc= -0.215! (180deg=-1.09!) USER MOD Single : A 54 THR OG1 : rot -64:sc= 1.28 USER MOD Single : A 57 MET CE :methyl 151:sc= -2.77! (180deg=-4.47!) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 THR OG1 : rot -102:sc= 1.07 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 6 9.125 -8.905 6.080 1.00 0.00 N ATOM 82 CA VAL A 6 7.917 -8.124 6.164 1.00 0.00 C ATOM 83 C VAL A 6 7.076 -8.507 4.952 1.00 0.00 C ATOM 84 O VAL A 6 7.596 -9.071 3.991 1.00 0.00 O ATOM 85 CB VAL A 6 8.242 -6.581 6.148 1.00 0.00 C ATOM 86 CG1 VAL A 6 6.993 -5.720 6.337 1.00 0.00 C ATOM 87 CG2 VAL A 6 9.275 -6.232 7.214 1.00 0.00 C ATOM 0 HA VAL A 6 7.386 -8.324 7.095 1.00 0.00 H new ATOM 0 HB VAL A 6 8.651 -6.360 5.162 1.00 0.00 H new ATOM 0 HG11 VAL A 6 7.271 -4.666 6.318 1.00 0.00 H new ATOM 0 HG12 VAL A 6 6.286 -5.923 5.533 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.530 -5.956 7.295 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.483 -5.162 7.183 1.00 0.00 H new ATOM 0 HG22 VAL A 6 8.887 -6.498 8.197 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.195 -6.786 7.025 1.00 0.00 H new ATOM 97 N ILE A 7 5.806 -8.236 4.981 1.00 0.00 N ATOM 98 CA ILE A 7 4.965 -8.606 3.882 1.00 0.00 C ATOM 99 C ILE A 7 4.665 -7.373 3.070 1.00 0.00 C ATOM 100 O ILE A 7 4.089 -6.413 3.564 1.00 0.00 O ATOM 101 CB ILE A 7 3.635 -9.261 4.371 1.00 0.00 C ATOM 102 CG1 ILE A 7 3.916 -10.534 5.200 1.00 0.00 C ATOM 103 CG2 ILE A 7 2.697 -9.576 3.201 1.00 0.00 C ATOM 104 CD1 ILE A 7 4.676 -11.624 4.456 1.00 0.00 C ATOM 0 H ILE A 7 5.331 -7.762 5.749 1.00 0.00 H new ATOM 0 HA ILE A 7 5.487 -9.345 3.273 1.00 0.00 H new ATOM 0 HB ILE A 7 3.134 -8.536 5.013 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.484 -10.255 6.087 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.966 -10.943 5.545 1.00 0.00 H new ATOM 0 HG21 ILE A 7 1.782 -10.031 3.580 1.00 0.00 H new ATOM 0 HG22 ILE A 7 2.452 -8.655 2.673 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.189 -10.267 2.516 1.00 0.00 H new ATOM 0 HD11 ILE A 7 4.827 -12.478 5.117 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.102 -11.937 3.584 1.00 0.00 H new ATOM 0 HD13 ILE A 7 5.643 -11.238 4.134 1.00 0.00 H new ATOM 116 N GLU A 8 5.097 -7.386 1.851 1.00 0.00 N ATOM 117 CA GLU A 8 4.855 -6.300 0.966 1.00 0.00 C ATOM 118 C GLU A 8 3.930 -6.722 -0.143 1.00 0.00 C ATOM 119 O GLU A 8 4.134 -7.759 -0.783 1.00 0.00 O ATOM 120 CB GLU A 8 6.152 -5.696 0.433 1.00 0.00 C ATOM 121 CG GLU A 8 7.130 -6.696 -0.144 1.00 0.00 C ATOM 122 CD GLU A 8 8.290 -6.022 -0.809 1.00 0.00 C ATOM 123 OE1 GLU A 8 9.075 -5.371 -0.126 1.00 0.00 O ATOM 124 OE2 GLU A 8 8.388 -6.116 -2.037 1.00 0.00 O ATOM 0 H GLU A 8 5.629 -8.154 1.442 1.00 0.00 H new ATOM 0 HA GLU A 8 4.362 -5.509 1.531 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.906 -4.965 -0.337 1.00 0.00 H new ATOM 0 HB3 GLU A 8 6.643 -5.155 1.242 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.495 -7.347 0.650 1.00 0.00 H new ATOM 0 HG3 GLU A 8 6.617 -7.331 -0.866 1.00 0.00 H new ATOM 131 N LEU A 9 2.925 -5.936 -0.347 1.00 0.00 N ATOM 132 CA LEU A 9 1.904 -6.201 -1.323 1.00 0.00 C ATOM 133 C LEU A 9 1.845 -5.062 -2.305 1.00 0.00 C ATOM 134 O LEU A 9 2.348 -3.973 -2.030 1.00 0.00 O ATOM 135 CB LEU A 9 0.519 -6.356 -0.658 1.00 0.00 C ATOM 136 CG LEU A 9 0.350 -7.473 0.388 1.00 0.00 C ATOM 137 CD1 LEU A 9 -1.091 -7.523 0.857 1.00 0.00 C ATOM 138 CD2 LEU A 9 0.761 -8.820 -0.191 1.00 0.00 C ATOM 0 H LEU A 9 2.782 -5.068 0.170 1.00 0.00 H new ATOM 0 HA LEU A 9 2.154 -7.133 -1.830 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.268 -5.409 -0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.215 -6.521 -1.446 1.00 0.00 H new ATOM 0 HG LEU A 9 0.997 -7.255 1.238 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.205 -8.315 1.597 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.361 -6.567 1.304 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.743 -7.723 0.007 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.634 -9.595 0.565 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.138 -9.050 -1.055 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.806 -8.781 -0.498 1.00 0.00 H new ATOM 150 N GLU A 10 1.252 -5.312 -3.425 1.00 0.00 N ATOM 151 CA GLU A 10 1.062 -4.317 -4.435 1.00 0.00 C ATOM 152 C GLU A 10 -0.401 -3.920 -4.476 1.00 0.00 C ATOM 153 O GLU A 10 -1.304 -4.757 -4.292 1.00 0.00 O ATOM 154 CB GLU A 10 1.502 -4.836 -5.812 1.00 0.00 C ATOM 155 CG GLU A 10 2.981 -4.635 -6.174 1.00 0.00 C ATOM 156 CD GLU A 10 3.990 -5.223 -5.205 1.00 0.00 C ATOM 157 OE1 GLU A 10 3.812 -6.349 -4.718 1.00 0.00 O ATOM 158 OE2 GLU A 10 5.031 -4.554 -4.943 1.00 0.00 O ATOM 0 H GLU A 10 0.878 -6.229 -3.671 1.00 0.00 H new ATOM 0 HA GLU A 10 1.675 -3.450 -4.191 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.279 -5.902 -5.863 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.894 -4.346 -6.573 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.156 -5.070 -7.158 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.171 -3.565 -6.260 1.00 0.00 H new ATOM 165 N GLY A 11 -0.633 -2.651 -4.640 1.00 0.00 N ATOM 166 CA GLY A 11 -1.966 -2.147 -4.710 1.00 0.00 C ATOM 167 C GLY A 11 -2.020 -0.914 -5.538 1.00 0.00 C ATOM 168 O GLY A 11 -0.979 -0.367 -5.903 1.00 0.00 O ATOM 0 H GLY A 11 0.095 -1.942 -4.728 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.625 -2.905 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.332 -1.933 -3.706 1.00 0.00 H new ATOM 172 N THR A 12 -3.199 -0.461 -5.812 1.00 0.00 N ATOM 173 CA THR A 12 -3.396 0.696 -6.637 1.00 0.00 C ATOM 174 C THR A 12 -4.048 1.794 -5.811 1.00 0.00 C ATOM 175 O THR A 12 -5.044 1.566 -5.138 1.00 0.00 O ATOM 176 CB THR A 12 -4.312 0.342 -7.800 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.840 -0.889 -8.390 1.00 0.00 O ATOM 178 CG2 THR A 12 -4.293 1.445 -8.852 1.00 0.00 C ATOM 0 H THR A 12 -4.062 -0.883 -5.470 1.00 0.00 H new ATOM 0 HA THR A 12 -2.434 1.038 -7.019 1.00 0.00 H new ATOM 0 HB THR A 12 -5.334 0.229 -7.437 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.419 -1.135 -9.141 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.954 1.174 -9.675 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.634 2.379 -8.406 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.278 1.572 -9.228 1.00 0.00 H new ATOM 186 N VAL A 13 -3.476 2.947 -5.820 1.00 0.00 N ATOM 187 CA VAL A 13 -4.022 4.048 -5.064 1.00 0.00 C ATOM 188 C VAL A 13 -5.035 4.843 -5.868 1.00 0.00 C ATOM 189 O VAL A 13 -4.789 5.200 -7.008 1.00 0.00 O ATOM 190 CB VAL A 13 -2.928 4.946 -4.464 1.00 0.00 C ATOM 191 CG1 VAL A 13 -1.945 5.337 -5.507 1.00 0.00 C ATOM 192 CG2 VAL A 13 -3.513 6.172 -3.786 1.00 0.00 C ATOM 0 H VAL A 13 -2.626 3.165 -6.341 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.559 3.610 -4.222 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.411 4.368 -3.697 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.178 5.972 -5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.480 4.443 -5.922 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.455 5.883 -6.301 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.707 6.780 -3.375 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.074 6.757 -4.514 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -4.178 5.860 -2.981 1.00 0.00 H new ATOM 202 N LEU A 14 -6.176 5.045 -5.288 1.00 0.00 N ATOM 203 CA LEU A 14 -7.235 5.801 -5.896 1.00 0.00 C ATOM 204 C LEU A 14 -7.414 7.181 -5.271 1.00 0.00 C ATOM 205 O LEU A 14 -7.711 8.139 -5.970 1.00 0.00 O ATOM 206 CB LEU A 14 -8.563 5.024 -6.012 1.00 0.00 C ATOM 207 CG LEU A 14 -9.250 4.522 -4.733 1.00 0.00 C ATOM 208 CD1 LEU A 14 -10.670 4.083 -5.049 1.00 0.00 C ATOM 209 CD2 LEU A 14 -8.497 3.350 -4.140 1.00 0.00 C ATOM 0 H LEU A 14 -6.406 4.684 -4.362 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.909 5.971 -6.922 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -9.273 5.663 -6.537 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -8.382 4.158 -6.649 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.261 5.340 -4.012 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.152 3.728 -4.138 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.231 4.927 -5.451 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.647 3.279 -5.785 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.003 3.013 -3.235 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.464 2.535 -4.863 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.481 3.657 -3.894 1.00 0.00 H new ATOM 221 N ASP A 15 -7.162 7.297 -3.970 1.00 0.00 N ATOM 222 CA ASP A 15 -7.485 8.537 -3.259 1.00 0.00 C ATOM 223 C ASP A 15 -6.263 9.072 -2.549 1.00 0.00 C ATOM 224 O ASP A 15 -5.401 8.307 -2.079 1.00 0.00 O ATOM 225 CB ASP A 15 -8.526 8.294 -2.151 1.00 0.00 C ATOM 226 CG ASP A 15 -9.810 7.604 -2.577 1.00 0.00 C ATOM 227 OD1 ASP A 15 -10.703 8.272 -3.111 1.00 0.00 O ATOM 228 OD2 ASP A 15 -9.926 6.374 -2.337 1.00 0.00 O ATOM 0 H ASP A 15 -6.744 6.566 -3.394 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.862 9.231 -4.011 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.060 7.696 -1.368 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.785 9.255 -1.707 1.00 0.00 H new ATOM 233 N THR A 16 -6.209 10.374 -2.441 1.00 0.00 N ATOM 234 CA THR A 16 -5.137 11.077 -1.787 1.00 0.00 C ATOM 235 C THR A 16 -5.576 11.470 -0.384 1.00 0.00 C ATOM 236 O THR A 16 -6.601 12.142 -0.219 1.00 0.00 O ATOM 237 CB THR A 16 -4.814 12.356 -2.577 1.00 0.00 C ATOM 238 OG1 THR A 16 -6.045 13.039 -2.880 1.00 0.00 O ATOM 239 CG2 THR A 16 -4.091 12.034 -3.866 1.00 0.00 C ATOM 0 H THR A 16 -6.929 10.991 -2.816 1.00 0.00 H new ATOM 0 HA THR A 16 -4.258 10.435 -1.738 1.00 0.00 H new ATOM 0 HB THR A 16 -4.165 12.987 -1.970 1.00 0.00 H new ATOM 0 HG1 THR A 16 -6.625 13.033 -2.090 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.876 12.958 -4.403 1.00 0.00 H new ATOM 0 HG22 THR A 16 -3.157 11.519 -3.641 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.718 11.392 -4.485 1.00 0.00 H new ATOM 247 N LEU A 17 -4.832 11.066 0.610 1.00 0.00 N ATOM 248 CA LEU A 17 -5.192 11.356 1.969 1.00 0.00 C ATOM 249 C LEU A 17 -4.214 12.385 2.573 1.00 0.00 C ATOM 250 O LEU A 17 -3.059 12.485 2.141 1.00 0.00 O ATOM 251 CB LEU A 17 -5.230 10.070 2.815 1.00 0.00 C ATOM 252 CG LEU A 17 -6.201 8.950 2.386 1.00 0.00 C ATOM 253 CD1 LEU A 17 -6.186 7.841 3.413 1.00 0.00 C ATOM 254 CD2 LEU A 17 -7.618 9.480 2.192 1.00 0.00 C ATOM 0 H LEU A 17 -3.969 10.533 0.502 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.193 11.787 1.976 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.224 9.651 2.832 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.476 10.351 3.839 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.866 8.557 1.426 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.873 7.052 3.107 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.178 7.434 3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.496 8.237 4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.274 8.663 1.890 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.978 9.907 3.128 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.616 10.249 1.419 1.00 0.00 H new ATOM 266 N PRO A 18 -4.673 13.209 3.527 1.00 0.00 N ATOM 267 CA PRO A 18 -3.821 14.198 4.194 1.00 0.00 C ATOM 268 C PRO A 18 -2.625 13.564 4.942 1.00 0.00 C ATOM 269 O PRO A 18 -2.671 12.399 5.346 1.00 0.00 O ATOM 270 CB PRO A 18 -4.765 14.876 5.200 1.00 0.00 C ATOM 271 CG PRO A 18 -6.133 14.610 4.684 1.00 0.00 C ATOM 272 CD PRO A 18 -6.066 13.269 4.020 1.00 0.00 C ATOM 0 HA PRO A 18 -3.374 14.880 3.470 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.634 14.466 6.202 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.569 15.946 5.265 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.863 14.609 5.494 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.441 15.381 3.978 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.281 12.461 4.720 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.786 13.186 3.206 1.00 0.00 H new ATOM 280 N ASN A 19 -1.543 14.348 5.065 1.00 0.00 N ATOM 281 CA ASN A 19 -0.321 13.976 5.828 1.00 0.00 C ATOM 282 C ASN A 19 0.500 12.889 5.106 1.00 0.00 C ATOM 283 O ASN A 19 1.255 12.130 5.733 1.00 0.00 O ATOM 284 CB ASN A 19 -0.674 13.562 7.293 1.00 0.00 C ATOM 285 CG ASN A 19 0.551 13.391 8.208 1.00 0.00 C ATOM 286 OD1 ASN A 19 1.605 14.028 8.011 1.00 0.00 O ATOM 287 ND2 ASN A 19 0.426 12.550 9.207 1.00 0.00 N ATOM 0 H ASN A 19 -1.482 15.271 4.636 1.00 0.00 H new ATOM 0 HA ASN A 19 0.312 14.862 5.882 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.334 14.315 7.723 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.231 12.626 7.271 1.00 0.00 H new ATOM 0 HD21 ASN A 19 1.204 12.402 9.850 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.449 12.044 9.341 1.00 0.00 H new ATOM 294 N ALA A 20 0.390 12.867 3.774 1.00 0.00 N ATOM 295 CA ALA A 20 1.141 11.933 2.906 1.00 0.00 C ATOM 296 C ALA A 20 0.689 10.495 3.143 1.00 0.00 C ATOM 297 O ALA A 20 1.489 9.536 3.089 1.00 0.00 O ATOM 298 CB ALA A 20 2.656 12.089 3.102 1.00 0.00 C ATOM 0 H ALA A 20 -0.224 13.497 3.258 1.00 0.00 H new ATOM 0 HA ALA A 20 0.923 12.183 1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.181 11.390 2.451 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.952 13.108 2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.912 11.880 4.141 1.00 0.00 H new ATOM 304 N MET A 21 -0.583 10.358 3.409 1.00 0.00 N ATOM 305 CA MET A 21 -1.214 9.078 3.563 1.00 0.00 C ATOM 306 C MET A 21 -1.991 8.901 2.276 1.00 0.00 C ATOM 307 O MET A 21 -2.284 9.879 1.601 1.00 0.00 O ATOM 308 CB MET A 21 -2.204 9.113 4.730 1.00 0.00 C ATOM 309 CG MET A 21 -2.487 7.792 5.428 1.00 0.00 C ATOM 310 SD MET A 21 -1.071 7.146 6.336 1.00 0.00 S ATOM 311 CE MET A 21 -1.788 5.679 7.075 1.00 0.00 C ATOM 0 H MET A 21 -1.219 11.147 3.526 1.00 0.00 H new ATOM 0 HA MET A 21 -0.495 8.282 3.758 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.829 9.816 5.473 1.00 0.00 H new ATOM 0 HB3 MET A 21 -3.149 9.512 4.362 1.00 0.00 H new ATOM 0 HG2 MET A 21 -3.321 7.925 6.117 1.00 0.00 H new ATOM 0 HG3 MET A 21 -2.800 7.057 4.686 1.00 0.00 H new ATOM 0 HE1 MET A 21 -1.329 5.500 8.048 1.00 0.00 H new ATOM 0 HE2 MET A 21 -2.861 5.822 7.201 1.00 0.00 H new ATOM 0 HE3 MET A 21 -1.610 4.821 6.427 1.00 0.00 H new ATOM 321 N PHE A 22 -2.305 7.730 1.924 1.00 0.00 N ATOM 322 CA PHE A 22 -3.044 7.481 0.704 1.00 0.00 C ATOM 323 C PHE A 22 -3.988 6.350 0.921 1.00 0.00 C ATOM 324 O PHE A 22 -3.723 5.476 1.773 1.00 0.00 O ATOM 325 CB PHE A 22 -2.103 7.147 -0.479 1.00 0.00 C ATOM 326 CG PHE A 22 -1.272 8.301 -0.991 1.00 0.00 C ATOM 327 CD1 PHE A 22 -0.035 8.588 -0.442 1.00 0.00 C ATOM 328 CD2 PHE A 22 -1.736 9.097 -2.025 1.00 0.00 C ATOM 329 CE1 PHE A 22 0.721 9.644 -0.911 1.00 0.00 C ATOM 330 CE2 PHE A 22 -0.982 10.153 -2.498 1.00 0.00 C ATOM 331 CZ PHE A 22 0.247 10.426 -1.939 1.00 0.00 C ATOM 0 H PHE A 22 -2.070 6.891 2.455 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.591 8.389 0.451 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.431 6.346 -0.172 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.704 6.761 -1.302 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.344 7.978 0.364 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.699 8.889 -2.467 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.684 9.856 -0.471 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.356 10.765 -3.306 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.837 11.252 -2.307 1.00 0.00 H new ATOM 341 N LYS A 23 -5.099 6.350 0.209 1.00 0.00 N ATOM 342 CA LYS A 23 -5.972 5.231 0.297 1.00 0.00 C ATOM 343 C LYS A 23 -5.598 4.363 -0.847 1.00 0.00 C ATOM 344 O LYS A 23 -5.850 4.696 -2.022 1.00 0.00 O ATOM 345 CB LYS A 23 -7.470 5.555 0.209 1.00 0.00 C ATOM 346 CG LYS A 23 -8.312 4.498 0.942 1.00 0.00 C ATOM 347 CD LYS A 23 -9.732 4.316 0.402 1.00 0.00 C ATOM 348 CE LYS A 23 -9.720 3.519 -0.901 1.00 0.00 C ATOM 349 NZ LYS A 23 -11.070 3.062 -1.319 1.00 0.00 N ATOM 0 H LYS A 23 -5.400 7.098 -0.416 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.851 4.775 1.280 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.658 6.538 0.642 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.773 5.604 -0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.793 3.541 0.889 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.372 4.770 1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.344 3.801 1.143 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.189 5.291 0.233 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.291 4.134 -1.692 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.070 2.652 -0.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.984 2.189 -1.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.651 2.878 -0.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.522 3.799 -1.897 1.00 0.00 H new ATOM 363 N VAL A 24 -4.987 3.298 -0.543 1.00 0.00 N ATOM 364 CA VAL A 24 -4.505 2.421 -1.564 1.00 0.00 C ATOM 365 C VAL A 24 -5.348 1.197 -1.521 1.00 0.00 C ATOM 366 O VAL A 24 -5.668 0.698 -0.464 1.00 0.00 O ATOM 367 CB VAL A 24 -3.006 2.050 -1.356 1.00 0.00 C ATOM 368 CG1 VAL A 24 -2.457 1.257 -2.524 1.00 0.00 C ATOM 369 CG2 VAL A 24 -2.150 3.282 -1.070 1.00 0.00 C ATOM 0 H VAL A 24 -4.797 2.992 0.412 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.569 2.916 -2.533 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.958 1.410 -0.475 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.409 1.018 -2.341 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.026 0.334 -2.637 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.540 1.848 -3.436 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.112 2.980 -0.931 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.217 3.974 -1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.509 3.772 -0.165 1.00 0.00 H new ATOM 379 N GLU A 25 -5.763 0.756 -2.637 1.00 0.00 N ATOM 380 CA GLU A 25 -6.614 -0.352 -2.684 1.00 0.00 C ATOM 381 C GLU A 25 -5.851 -1.487 -3.284 1.00 0.00 C ATOM 382 O GLU A 25 -5.403 -1.426 -4.437 1.00 0.00 O ATOM 383 CB GLU A 25 -7.859 0.015 -3.459 1.00 0.00 C ATOM 384 CG GLU A 25 -9.084 -0.802 -3.136 1.00 0.00 C ATOM 385 CD GLU A 25 -10.335 -0.073 -3.584 1.00 0.00 C ATOM 386 OE1 GLU A 25 -10.673 0.979 -2.945 1.00 0.00 O ATOM 387 OE2 GLU A 25 -10.967 -0.504 -4.553 1.00 0.00 O ATOM 0 H GLU A 25 -5.521 1.154 -3.544 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.947 -0.662 -1.693 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.085 1.066 -3.276 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.647 -0.084 -4.524 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -9.023 -1.772 -3.630 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.130 -0.993 -2.064 1.00 0.00 H new ATOM 394 N LEU A 26 -5.588 -2.460 -2.460 1.00 0.00 N ATOM 395 CA LEU A 26 -4.887 -3.630 -2.873 1.00 0.00 C ATOM 396 C LEU A 26 -5.689 -4.352 -3.898 1.00 0.00 C ATOM 397 O LEU A 26 -6.906 -4.433 -3.797 1.00 0.00 O ATOM 398 CB LEU A 26 -4.640 -4.565 -1.697 1.00 0.00 C ATOM 399 CG LEU A 26 -3.731 -4.043 -0.596 1.00 0.00 C ATOM 400 CD1 LEU A 26 -3.712 -5.013 0.565 1.00 0.00 C ATOM 401 CD2 LEU A 26 -2.327 -3.841 -1.128 1.00 0.00 C ATOM 0 H LEU A 26 -5.858 -2.459 -1.476 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.926 -3.322 -3.286 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.603 -4.817 -1.253 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.213 -5.492 -2.081 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.116 -3.084 -0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.058 -4.630 1.348 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.722 -5.128 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.343 -5.980 0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.686 -3.467 -0.330 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.936 -4.791 -1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.348 -3.120 -1.945 1.00 0.00 H new ATOM 413 N GLU A 27 -5.006 -4.933 -4.830 1.00 0.00 N ATOM 414 CA GLU A 27 -5.631 -5.674 -5.912 1.00 0.00 C ATOM 415 C GLU A 27 -6.291 -6.976 -5.436 1.00 0.00 C ATOM 416 O GLU A 27 -6.964 -7.668 -6.181 1.00 0.00 O ATOM 417 CB GLU A 27 -4.692 -5.803 -7.117 1.00 0.00 C ATOM 418 CG GLU A 27 -3.238 -6.164 -6.805 1.00 0.00 C ATOM 419 CD GLU A 27 -2.351 -5.777 -7.965 1.00 0.00 C ATOM 420 OE1 GLU A 27 -2.321 -6.468 -8.988 1.00 0.00 O ATOM 421 OE2 GLU A 27 -1.748 -4.684 -7.919 1.00 0.00 O ATOM 0 H GLU A 27 -3.987 -4.915 -4.875 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.475 -5.093 -6.282 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -5.097 -6.561 -7.787 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.701 -4.859 -7.661 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.913 -5.650 -5.900 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.153 -7.233 -6.612 1.00 0.00 H new ATOM 428 N ASN A 28 -6.096 -7.260 -4.158 1.00 0.00 N ATOM 429 CA ASN A 28 -6.740 -8.367 -3.469 1.00 0.00 C ATOM 430 C ASN A 28 -8.182 -7.915 -3.060 1.00 0.00 C ATOM 431 O ASN A 28 -8.982 -8.704 -2.582 1.00 0.00 O ATOM 432 CB ASN A 28 -5.899 -8.709 -2.208 1.00 0.00 C ATOM 433 CG ASN A 28 -6.178 -10.075 -1.531 1.00 0.00 C ATOM 434 OD1 ASN A 28 -5.281 -10.655 -0.952 1.00 0.00 O ATOM 435 ND2 ASN A 28 -7.386 -10.572 -1.571 1.00 0.00 N ATOM 0 H ASN A 28 -5.474 -6.717 -3.559 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.807 -9.249 -4.106 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -4.845 -8.675 -2.483 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.061 -7.924 -1.469 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.588 -11.460 -1.112 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.127 -10.072 -2.062 1.00 0.00 H new ATOM 442 N GLY A 29 -8.484 -6.629 -3.261 1.00 0.00 N ATOM 443 CA GLY A 29 -9.816 -6.101 -2.964 1.00 0.00 C ATOM 444 C GLY A 29 -9.916 -5.426 -1.603 1.00 0.00 C ATOM 445 O GLY A 29 -10.988 -5.034 -1.173 1.00 0.00 O ATOM 0 H GLY A 29 -7.828 -5.939 -3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.094 -5.384 -3.737 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.539 -6.916 -3.010 1.00 0.00 H new ATOM 449 N HIS A 30 -8.817 -5.343 -0.897 1.00 0.00 N ATOM 450 CA HIS A 30 -8.809 -4.692 0.401 1.00 0.00 C ATOM 451 C HIS A 30 -8.343 -3.267 0.213 1.00 0.00 C ATOM 452 O HIS A 30 -7.328 -3.047 -0.430 1.00 0.00 O ATOM 453 CB HIS A 30 -7.801 -5.358 1.311 1.00 0.00 C ATOM 454 CG HIS A 30 -8.047 -5.217 2.807 1.00 0.00 C ATOM 455 ND1 HIS A 30 -8.025 -4.014 3.491 1.00 0.00 N ATOM 456 CD2 HIS A 30 -8.296 -6.160 3.749 1.00 0.00 C ATOM 457 CE1 HIS A 30 -8.241 -4.225 4.770 1.00 0.00 C ATOM 458 NE2 HIS A 30 -8.409 -5.517 4.961 1.00 0.00 N ATOM 0 H HIS A 30 -7.915 -5.715 -1.193 1.00 0.00 H new ATOM 0 HA HIS A 30 -9.809 -4.748 0.831 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.770 -6.420 1.068 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.815 -4.950 1.086 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.865 -3.101 3.066 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.389 -7.223 3.579 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.275 -3.465 5.537 1.00 0.00 H new ATOM 467 N GLU A 31 -8.990 -2.342 0.819 1.00 0.00 N ATOM 468 CA GLU A 31 -8.512 -0.993 0.784 1.00 0.00 C ATOM 469 C GLU A 31 -7.735 -0.788 2.034 1.00 0.00 C ATOM 470 O GLU A 31 -8.060 -1.372 3.080 1.00 0.00 O ATOM 471 CB GLU A 31 -9.611 0.062 0.634 1.00 0.00 C ATOM 472 CG GLU A 31 -10.634 0.131 1.751 1.00 0.00 C ATOM 473 CD GLU A 31 -11.468 1.392 1.644 1.00 0.00 C ATOM 474 OE1 GLU A 31 -12.148 1.586 0.612 1.00 0.00 O ATOM 475 OE2 GLU A 31 -11.407 2.215 2.556 1.00 0.00 O ATOM 0 H GLU A 31 -9.851 -2.484 1.347 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.898 -0.859 -0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.137 1.039 0.544 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.138 -0.124 -0.302 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.283 -0.744 1.709 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.127 0.106 2.716 1.00 0.00 H new ATOM 482 N ILE A 32 -6.676 -0.092 1.930 1.00 0.00 N ATOM 483 CA ILE A 32 -5.789 0.095 3.024 1.00 0.00 C ATOM 484 C ILE A 32 -5.372 1.541 3.099 1.00 0.00 C ATOM 485 O ILE A 32 -5.351 2.256 2.086 1.00 0.00 O ATOM 486 CB ILE A 32 -4.516 -0.798 2.870 1.00 0.00 C ATOM 487 CG1 ILE A 32 -3.835 -0.509 1.539 1.00 0.00 C ATOM 488 CG2 ILE A 32 -4.880 -2.278 2.946 1.00 0.00 C ATOM 489 CD1 ILE A 32 -2.499 -1.169 1.368 1.00 0.00 C ATOM 0 H ILE A 32 -6.387 0.376 1.071 1.00 0.00 H new ATOM 0 HA ILE A 32 -6.310 -0.191 3.938 1.00 0.00 H new ATOM 0 HB ILE A 32 -3.834 -0.563 3.687 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.492 -0.832 0.731 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.710 0.569 1.436 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.978 -2.881 2.836 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -5.343 -2.490 3.910 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.579 -2.522 2.146 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.087 -0.909 0.393 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.822 -0.828 2.151 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.616 -2.251 1.436 1.00 0.00 H new ATOM 501 N LEU A 33 -5.062 1.975 4.267 1.00 0.00 N ATOM 502 CA LEU A 33 -4.575 3.299 4.458 1.00 0.00 C ATOM 503 C LEU A 33 -3.106 3.140 4.632 1.00 0.00 C ATOM 504 O LEU A 33 -2.652 2.406 5.517 1.00 0.00 O ATOM 505 CB LEU A 33 -5.216 3.873 5.714 1.00 0.00 C ATOM 506 CG LEU A 33 -6.750 3.818 5.726 1.00 0.00 C ATOM 507 CD1 LEU A 33 -7.305 4.231 7.072 1.00 0.00 C ATOM 508 CD2 LEU A 33 -7.335 4.695 4.634 1.00 0.00 C ATOM 0 H LEU A 33 -5.138 1.423 5.122 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.804 3.973 3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.838 3.330 6.580 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.901 4.910 5.826 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.038 2.784 5.537 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -8.394 4.181 7.047 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.928 3.559 7.843 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.993 5.251 7.297 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.423 4.638 4.665 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.022 5.727 4.789 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.981 4.351 3.662 1.00 0.00 H new ATOM 520 N ALA A 34 -2.360 3.796 3.827 1.00 0.00 N ATOM 521 CA ALA A 34 -0.950 3.586 3.837 1.00 0.00 C ATOM 522 C ALA A 34 -0.201 4.883 3.727 1.00 0.00 C ATOM 523 O ALA A 34 -0.731 5.863 3.217 1.00 0.00 O ATOM 524 CB ALA A 34 -0.588 2.632 2.727 1.00 0.00 C ATOM 0 H ALA A 34 -2.693 4.483 3.151 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.658 3.145 4.790 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.489 2.466 2.727 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.102 1.683 2.881 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.889 3.057 1.769 1.00 0.00 H new ATOM 530 N HIS A 35 1.019 4.895 4.211 1.00 0.00 N ATOM 531 CA HIS A 35 1.805 6.111 4.243 1.00 0.00 C ATOM 532 C HIS A 35 3.013 5.977 3.347 1.00 0.00 C ATOM 533 O HIS A 35 3.660 4.949 3.348 1.00 0.00 O ATOM 534 CB HIS A 35 2.315 6.361 5.661 1.00 0.00 C ATOM 535 CG HIS A 35 2.590 7.806 5.942 1.00 0.00 C ATOM 536 ND1 HIS A 35 3.749 8.450 5.588 1.00 0.00 N ATOM 537 CD2 HIS A 35 1.818 8.741 6.528 1.00 0.00 C ATOM 538 CE1 HIS A 35 3.675 9.705 5.946 1.00 0.00 C ATOM 539 NE2 HIS A 35 2.513 9.915 6.517 1.00 0.00 N ATOM 0 H HIS A 35 1.492 4.075 4.590 1.00 0.00 H new ATOM 0 HA HIS A 35 1.171 6.931 3.907 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.579 5.992 6.375 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.228 5.787 5.819 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.544 8.017 5.119 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.828 8.589 6.933 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.445 10.448 5.796 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.184 10.806 6.890 1.00 0.00 H new ATOM 548 N VAL A 36 3.341 7.014 2.630 1.00 0.00 N ATOM 549 CA VAL A 36 4.551 7.017 1.818 1.00 0.00 C ATOM 550 C VAL A 36 5.752 7.391 2.681 1.00 0.00 C ATOM 551 O VAL A 36 5.606 8.110 3.688 1.00 0.00 O ATOM 552 CB VAL A 36 4.463 7.944 0.578 1.00 0.00 C ATOM 553 CG1 VAL A 36 3.388 7.456 -0.367 1.00 0.00 C ATOM 554 CG2 VAL A 36 4.209 9.395 0.975 1.00 0.00 C ATOM 0 H VAL A 36 2.795 7.874 2.583 1.00 0.00 H new ATOM 0 HA VAL A 36 4.671 6.006 1.429 1.00 0.00 H new ATOM 0 HB VAL A 36 5.426 7.908 0.068 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.338 8.116 -1.233 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.625 6.444 -0.696 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.426 7.455 0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.154 10.013 0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.268 9.463 1.521 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.023 9.747 1.609 1.00 0.00 H new ATOM 564 N SER A 37 6.900 6.838 2.362 1.00 0.00 N ATOM 565 CA SER A 37 8.111 7.095 3.117 1.00 0.00 C ATOM 566 C SER A 37 8.513 8.570 3.001 1.00 0.00 C ATOM 567 O SER A 37 8.070 9.285 2.080 1.00 0.00 O ATOM 568 CB SER A 37 9.268 6.217 2.614 1.00 0.00 C ATOM 569 OG SER A 37 9.725 6.644 1.334 1.00 0.00 O ATOM 0 H SER A 37 7.023 6.200 1.576 1.00 0.00 H new ATOM 0 HA SER A 37 7.908 6.854 4.160 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.092 6.254 3.327 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.941 5.179 2.558 1.00 0.00 H new ATOM 0 HG SER A 37 10.462 6.068 1.041 1.00 0.00 H new ATOM 575 N GLY A 38 9.338 9.020 3.937 1.00 0.00 N ATOM 576 CA GLY A 38 9.835 10.379 3.924 1.00 0.00 C ATOM 577 C GLY A 38 10.566 10.736 2.636 1.00 0.00 C ATOM 578 O GLY A 38 10.589 11.894 2.249 1.00 0.00 O ATOM 0 H GLY A 38 9.676 8.456 4.717 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.000 11.066 4.063 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.509 10.521 4.769 1.00 0.00 H new ATOM 582 N LYS A 39 11.094 9.722 1.925 1.00 0.00 N ATOM 583 CA LYS A 39 11.841 9.982 0.698 1.00 0.00 C ATOM 584 C LYS A 39 10.890 10.387 -0.406 1.00 0.00 C ATOM 585 O LYS A 39 11.208 11.214 -1.246 1.00 0.00 O ATOM 586 CB LYS A 39 12.662 8.758 0.257 1.00 0.00 C ATOM 587 CG LYS A 39 13.836 8.406 1.166 1.00 0.00 C ATOM 588 CD LYS A 39 14.622 7.222 0.602 1.00 0.00 C ATOM 589 CE LYS A 39 15.894 6.932 1.400 1.00 0.00 C ATOM 590 NZ LYS A 39 15.615 6.560 2.815 1.00 0.00 N ATOM 0 H LYS A 39 11.016 8.737 2.179 1.00 0.00 H new ATOM 0 HA LYS A 39 12.539 10.794 0.901 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.997 7.896 0.197 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.042 8.938 -0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.494 9.269 1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.470 8.163 2.164 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.987 6.336 0.601 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.886 7.426 -0.436 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.443 6.123 0.918 1.00 0.00 H new ATOM 0 HE3 LYS A 39 16.538 7.811 1.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.509 6.342 3.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.145 7.353 3.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.996 5.725 2.839 1.00 0.00 H new ATOM 604 N ILE A 40 9.719 9.824 -0.366 1.00 0.00 N ATOM 605 CA ILE A 40 8.715 10.094 -1.349 1.00 0.00 C ATOM 606 C ILE A 40 7.962 11.369 -0.993 1.00 0.00 C ATOM 607 O ILE A 40 7.572 12.132 -1.865 1.00 0.00 O ATOM 608 CB ILE A 40 7.748 8.898 -1.477 1.00 0.00 C ATOM 609 CG1 ILE A 40 8.520 7.658 -1.959 1.00 0.00 C ATOM 610 CG2 ILE A 40 6.618 9.225 -2.431 1.00 0.00 C ATOM 611 CD1 ILE A 40 7.704 6.382 -1.980 1.00 0.00 C ATOM 0 H ILE A 40 9.433 9.161 0.354 1.00 0.00 H new ATOM 0 HA ILE A 40 9.198 10.240 -2.315 1.00 0.00 H new ATOM 0 HB ILE A 40 7.314 8.688 -0.500 1.00 0.00 H new ATOM 0 HG12 ILE A 40 8.899 7.849 -2.963 1.00 0.00 H new ATOM 0 HG13 ILE A 40 9.386 7.511 -1.314 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.947 8.369 -2.508 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.065 10.087 -2.058 1.00 0.00 H new ATOM 0 HG23 ILE A 40 7.027 9.454 -3.415 1.00 0.00 H new ATOM 0 HD11 ILE A 40 8.325 5.559 -2.332 1.00 0.00 H new ATOM 0 HD12 ILE A 40 7.346 6.162 -0.974 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.852 6.506 -2.649 1.00 0.00 H new ATOM 623 N ARG A 41 7.786 11.600 0.293 1.00 0.00 N ATOM 624 CA ARG A 41 7.108 12.796 0.758 1.00 0.00 C ATOM 625 C ARG A 41 7.924 14.049 0.407 1.00 0.00 C ATOM 626 O ARG A 41 7.373 15.043 -0.062 1.00 0.00 O ATOM 627 CB ARG A 41 6.853 12.725 2.277 1.00 0.00 C ATOM 628 CG ARG A 41 6.105 13.937 2.836 1.00 0.00 C ATOM 629 CD ARG A 41 5.816 13.793 4.326 1.00 0.00 C ATOM 630 NE ARG A 41 5.082 14.962 4.863 1.00 0.00 N ATOM 631 CZ ARG A 41 4.211 14.939 5.901 1.00 0.00 C ATOM 632 NH1 ARG A 41 3.960 13.804 6.547 1.00 0.00 N ATOM 633 NH2 ARG A 41 3.603 16.062 6.297 1.00 0.00 N ATOM 0 H ARG A 41 8.103 10.976 1.035 1.00 0.00 H new ATOM 0 HA ARG A 41 6.144 12.859 0.253 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.281 11.824 2.498 1.00 0.00 H new ATOM 0 HB3 ARG A 41 7.809 12.631 2.792 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.696 14.837 2.667 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.167 14.065 2.296 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.232 12.888 4.497 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.754 13.674 4.868 1.00 0.00 H new ATOM 0 HE ARG A 41 5.246 15.862 4.413 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.425 12.942 6.262 1.00 0.00 H new ATOM 0 HH12 ARG A 41 3.303 13.796 7.327 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.794 16.942 5.817 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.948 16.039 7.079 1.00 0.00 H new ATOM 647 N MET A 42 9.227 13.998 0.649 1.00 0.00 N ATOM 648 CA MET A 42 10.090 15.142 0.372 1.00 0.00 C ATOM 649 C MET A 42 10.383 15.310 -1.120 1.00 0.00 C ATOM 650 O MET A 42 10.202 16.398 -1.676 1.00 0.00 O ATOM 651 CB MET A 42 11.409 15.039 1.151 1.00 0.00 C ATOM 652 CG MET A 42 11.255 15.078 2.662 1.00 0.00 C ATOM 653 SD MET A 42 12.829 14.899 3.525 1.00 0.00 S ATOM 654 CE MET A 42 12.295 14.987 5.231 1.00 0.00 C ATOM 0 H MET A 42 9.708 13.185 1.033 1.00 0.00 H new ATOM 0 HA MET A 42 9.543 16.025 0.703 1.00 0.00 H new ATOM 0 HB2 MET A 42 11.908 14.111 0.874 1.00 0.00 H new ATOM 0 HB3 MET A 42 12.062 15.856 0.844 1.00 0.00 H new ATOM 0 HG2 MET A 42 10.791 16.021 2.952 1.00 0.00 H new ATOM 0 HG3 MET A 42 10.580 14.281 2.975 1.00 0.00 H new ATOM 0 HE1 MET A 42 13.159 14.891 5.888 1.00 0.00 H new ATOM 0 HE2 MET A 42 11.807 15.945 5.411 1.00 0.00 H new ATOM 0 HE3 MET A 42 11.593 14.178 5.435 1.00 0.00 H new ATOM 664 N ASN A 43 10.737 14.222 -1.781 1.00 0.00 N ATOM 665 CA ASN A 43 11.187 14.283 -3.176 1.00 0.00 C ATOM 666 C ASN A 43 9.991 14.227 -4.145 1.00 0.00 C ATOM 667 O ASN A 43 8.870 14.004 -3.729 1.00 0.00 O ATOM 668 CB ASN A 43 12.243 13.164 -3.435 1.00 0.00 C ATOM 669 CG ASN A 43 12.885 13.180 -4.822 1.00 0.00 C ATOM 670 OD1 ASN A 43 12.977 14.212 -5.470 1.00 0.00 O ATOM 671 ND2 ASN A 43 13.352 12.043 -5.272 1.00 0.00 N ATOM 0 H ASN A 43 10.724 13.283 -1.382 1.00 0.00 H new ATOM 0 HA ASN A 43 11.676 15.239 -3.363 1.00 0.00 H new ATOM 0 HB2 ASN A 43 13.031 13.251 -2.687 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.766 12.195 -3.285 1.00 0.00 H new ATOM 0 HD21 ASN A 43 13.806 12.004 -6.184 1.00 0.00 H new ATOM 0 HD22 ASN A 43 13.262 11.196 -4.710 1.00 0.00 H new ATOM 761 N LEU A 48 0.616 9.293 -7.157 1.00 0.00 N ATOM 762 CA LEU A 48 -0.554 9.942 -7.670 1.00 0.00 C ATOM 763 C LEU A 48 -1.590 8.839 -7.897 1.00 0.00 C ATOM 764 O LEU A 48 -1.198 7.731 -8.210 1.00 0.00 O ATOM 765 CB LEU A 48 -0.210 10.620 -9.009 1.00 0.00 C ATOM 766 CG LEU A 48 -1.305 11.478 -9.648 1.00 0.00 C ATOM 767 CD1 LEU A 48 -1.548 12.747 -8.838 1.00 0.00 C ATOM 768 CD2 LEU A 48 -0.951 11.813 -11.088 1.00 0.00 C ATOM 0 HA LEU A 48 -0.930 10.702 -6.986 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.668 11.248 -8.857 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.072 9.844 -9.720 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.230 10.901 -9.650 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.330 13.338 -9.314 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.859 12.480 -7.828 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -0.629 13.331 -8.792 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -1.742 12.423 -11.525 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.011 12.365 -11.113 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.846 10.892 -11.661 1.00 0.00 H new ATOM 780 N PRO A 49 -2.892 9.056 -7.590 1.00 0.00 N ATOM 781 CA PRO A 49 -3.941 8.081 -7.912 1.00 0.00 C ATOM 782 C PRO A 49 -3.725 7.435 -9.298 1.00 0.00 C ATOM 783 O PRO A 49 -3.566 8.125 -10.310 1.00 0.00 O ATOM 784 CB PRO A 49 -5.197 8.937 -7.896 1.00 0.00 C ATOM 785 CG PRO A 49 -4.932 9.914 -6.807 1.00 0.00 C ATOM 786 CD PRO A 49 -3.449 10.226 -6.888 1.00 0.00 C ATOM 0 HA PRO A 49 -3.970 7.241 -7.219 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -5.357 9.435 -8.853 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.087 8.341 -7.694 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -5.530 10.816 -6.936 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.192 9.496 -5.834 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -3.262 11.150 -7.436 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -3.009 10.348 -5.898 1.00 0.00 H new ATOM 794 N GLY A 50 -3.740 6.124 -9.313 1.00 0.00 N ATOM 795 CA GLY A 50 -3.415 5.362 -10.488 1.00 0.00 C ATOM 796 C GLY A 50 -2.070 4.658 -10.346 1.00 0.00 C ATOM 797 O GLY A 50 -1.808 3.680 -11.049 1.00 0.00 O ATOM 0 H GLY A 50 -3.980 5.554 -8.502 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.195 4.623 -10.671 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.391 6.022 -11.355 1.00 0.00 H new ATOM 801 N ASP A 51 -1.230 5.140 -9.424 1.00 0.00 N ATOM 802 CA ASP A 51 0.067 4.490 -9.127 1.00 0.00 C ATOM 803 C ASP A 51 -0.146 3.134 -8.489 1.00 0.00 C ATOM 804 O ASP A 51 -1.084 2.941 -7.674 1.00 0.00 O ATOM 805 CB ASP A 51 0.938 5.297 -8.120 1.00 0.00 C ATOM 806 CG ASP A 51 1.856 6.376 -8.690 1.00 0.00 C ATOM 807 OD1 ASP A 51 1.390 7.448 -9.106 1.00 0.00 O ATOM 808 OD2 ASP A 51 3.086 6.220 -8.641 1.00 0.00 O ATOM 0 H ASP A 51 -1.417 5.975 -8.868 1.00 0.00 H new ATOM 0 HA ASP A 51 0.574 4.422 -10.089 1.00 0.00 H new ATOM 0 HB2 ASP A 51 0.270 5.770 -7.400 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.554 4.589 -7.566 1.00 0.00 H new ATOM 813 N LYS A 52 0.701 2.203 -8.837 1.00 0.00 N ATOM 814 CA LYS A 52 0.749 0.948 -8.144 1.00 0.00 C ATOM 815 C LYS A 52 1.918 0.982 -7.227 1.00 0.00 C ATOM 816 O LYS A 52 3.030 1.310 -7.639 1.00 0.00 O ATOM 817 CB LYS A 52 0.802 -0.295 -9.039 1.00 0.00 C ATOM 818 CG LYS A 52 -0.539 -0.719 -9.616 1.00 0.00 C ATOM 819 CD LYS A 52 -0.497 -2.193 -10.004 1.00 0.00 C ATOM 820 CE LYS A 52 -1.863 -2.715 -10.424 1.00 0.00 C ATOM 821 NZ LYS A 52 -1.867 -4.200 -10.520 1.00 0.00 N ATOM 0 H LYS A 52 1.370 2.293 -9.601 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.193 0.844 -7.606 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.492 -0.105 -9.861 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.213 -1.124 -8.463 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.329 -0.549 -8.884 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.777 -0.111 -10.489 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.210 -2.332 -10.822 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.129 -2.779 -9.161 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -2.615 -2.393 -9.704 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.139 -2.285 -11.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.847 -4.541 -10.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.337 -4.495 -11.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.419 -4.604 -9.673 1.00 0.00 H new ATOM 835 N VAL A 53 1.690 0.672 -6.006 1.00 0.00 N ATOM 836 CA VAL A 53 2.710 0.813 -5.016 1.00 0.00 C ATOM 837 C VAL A 53 3.013 -0.480 -4.319 1.00 0.00 C ATOM 838 O VAL A 53 2.179 -1.396 -4.286 1.00 0.00 O ATOM 839 CB VAL A 53 2.314 1.860 -3.951 1.00 0.00 C ATOM 840 CG1 VAL A 53 2.116 3.228 -4.578 1.00 0.00 C ATOM 841 CG2 VAL A 53 1.050 1.435 -3.213 1.00 0.00 C ATOM 0 H VAL A 53 0.800 0.315 -5.658 1.00 0.00 H new ATOM 0 HA VAL A 53 3.601 1.141 -5.551 1.00 0.00 H new ATOM 0 HB VAL A 53 3.131 1.924 -3.233 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.838 3.945 -3.806 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.043 3.548 -5.054 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.324 3.175 -5.325 1.00 0.00 H new ATOM 0 HG21 VAL A 53 0.792 2.189 -2.469 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.230 1.332 -3.924 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.222 0.480 -2.717 1.00 0.00 H new ATOM 851 N THR A 54 4.194 -0.540 -3.781 1.00 0.00 N ATOM 852 CA THR A 54 4.606 -1.601 -2.946 1.00 0.00 C ATOM 853 C THR A 54 4.383 -1.136 -1.518 1.00 0.00 C ATOM 854 O THR A 54 5.012 -0.142 -1.045 1.00 0.00 O ATOM 855 CB THR A 54 6.096 -1.904 -3.163 1.00 0.00 C ATOM 856 OG1 THR A 54 6.316 -2.191 -4.546 1.00 0.00 O ATOM 857 CG2 THR A 54 6.545 -3.092 -2.325 1.00 0.00 C ATOM 0 H THR A 54 4.909 0.173 -3.922 1.00 0.00 H new ATOM 0 HA THR A 54 4.045 -2.509 -3.165 1.00 0.00 H new ATOM 0 HB THR A 54 6.675 -1.033 -2.857 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.829 -3.005 -4.793 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.604 -3.282 -2.500 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.386 -2.873 -1.269 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.968 -3.973 -2.604 1.00 0.00 H new ATOM 865 N VAL A 55 3.483 -1.798 -0.860 1.00 0.00 N ATOM 866 CA VAL A 55 3.125 -1.464 0.468 1.00 0.00 C ATOM 867 C VAL A 55 3.613 -2.535 1.428 1.00 0.00 C ATOM 868 O VAL A 55 3.324 -3.718 1.265 1.00 0.00 O ATOM 869 CB VAL A 55 1.584 -1.216 0.615 1.00 0.00 C ATOM 870 CG1 VAL A 55 0.749 -2.460 0.317 1.00 0.00 C ATOM 871 CG2 VAL A 55 1.254 -0.675 1.980 1.00 0.00 C ATOM 0 H VAL A 55 2.974 -2.595 -1.242 1.00 0.00 H new ATOM 0 HA VAL A 55 3.615 -0.525 0.723 1.00 0.00 H new ATOM 0 HB VAL A 55 1.320 -0.471 -0.136 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.309 -2.225 0.436 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.936 -2.787 -0.706 1.00 0.00 H new ATOM 0 HG13 VAL A 55 1.024 -3.257 1.008 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.179 -0.512 2.056 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.567 -1.390 2.740 1.00 0.00 H new ATOM 0 HG23 VAL A 55 1.776 0.269 2.133 1.00 0.00 H new ATOM 881 N GLU A 56 4.359 -2.120 2.393 1.00 0.00 N ATOM 882 CA GLU A 56 4.881 -3.002 3.388 1.00 0.00 C ATOM 883 C GLU A 56 3.949 -2.972 4.565 1.00 0.00 C ATOM 884 O GLU A 56 3.616 -1.893 5.080 1.00 0.00 O ATOM 885 CB GLU A 56 6.258 -2.535 3.801 1.00 0.00 C ATOM 886 CG GLU A 56 7.226 -2.435 2.646 1.00 0.00 C ATOM 887 CD GLU A 56 8.523 -1.840 3.062 1.00 0.00 C ATOM 888 OE1 GLU A 56 8.608 -0.601 3.148 1.00 0.00 O ATOM 889 OE2 GLU A 56 9.467 -2.589 3.331 1.00 0.00 O ATOM 0 H GLU A 56 4.630 -1.145 2.518 1.00 0.00 H new ATOM 0 HA GLU A 56 4.962 -4.018 3.001 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.175 -1.560 4.282 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.660 -3.224 4.544 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.398 -3.427 2.229 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.786 -1.829 1.854 1.00 0.00 H new ATOM 896 N MET A 57 3.504 -4.121 4.959 1.00 0.00 N ATOM 897 CA MET A 57 2.551 -4.263 6.017 1.00 0.00 C ATOM 898 C MET A 57 2.797 -5.497 6.834 1.00 0.00 C ATOM 899 O MET A 57 3.423 -6.458 6.376 1.00 0.00 O ATOM 900 CB MET A 57 1.114 -4.252 5.487 1.00 0.00 C ATOM 901 CG MET A 57 0.864 -5.043 4.220 1.00 0.00 C ATOM 902 SD MET A 57 -0.895 -5.147 3.833 1.00 0.00 S ATOM 903 CE MET A 57 -1.395 -3.440 4.056 1.00 0.00 C ATOM 0 H MET A 57 3.798 -5.007 4.547 1.00 0.00 H new ATOM 0 HA MET A 57 2.682 -3.399 6.669 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.458 -4.638 6.267 1.00 0.00 H new ATOM 0 HB3 MET A 57 0.822 -3.217 5.308 1.00 0.00 H new ATOM 0 HG2 MET A 57 1.392 -4.575 3.389 1.00 0.00 H new ATOM 0 HG3 MET A 57 1.272 -6.048 4.332 1.00 0.00 H new ATOM 0 HE1 MET A 57 -2.240 -3.220 3.404 1.00 0.00 H new ATOM 0 HE2 MET A 57 -1.686 -3.279 5.094 1.00 0.00 H new ATOM 0 HE3 MET A 57 -0.563 -2.782 3.806 1.00 0.00 H new ATOM 913 N SER A 58 2.355 -5.448 8.054 1.00 0.00 N ATOM 914 CA SER A 58 2.451 -6.561 8.932 1.00 0.00 C ATOM 915 C SER A 58 1.395 -7.595 8.517 1.00 0.00 C ATOM 916 O SER A 58 0.274 -7.219 8.172 1.00 0.00 O ATOM 917 CB SER A 58 2.194 -6.078 10.359 1.00 0.00 C ATOM 918 OG SER A 58 3.045 -4.985 10.668 1.00 0.00 O ATOM 0 H SER A 58 1.915 -4.625 8.466 1.00 0.00 H new ATOM 0 HA SER A 58 3.440 -7.017 8.883 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.152 -5.778 10.467 1.00 0.00 H new ATOM 0 HB3 SER A 58 2.366 -6.892 11.063 1.00 0.00 H new ATOM 0 HG SER A 58 2.870 -4.683 11.584 1.00 0.00 H new ATOM 924 N PRO A 59 1.725 -8.904 8.548 1.00 0.00 N ATOM 925 CA PRO A 59 0.781 -9.976 8.157 1.00 0.00 C ATOM 926 C PRO A 59 -0.414 -10.065 9.109 1.00 0.00 C ATOM 927 O PRO A 59 -1.405 -10.706 8.823 1.00 0.00 O ATOM 928 CB PRO A 59 1.626 -11.256 8.248 1.00 0.00 C ATOM 929 CG PRO A 59 2.769 -10.910 9.144 1.00 0.00 C ATOM 930 CD PRO A 59 3.042 -9.448 8.937 1.00 0.00 C ATOM 0 HA PRO A 59 0.356 -9.801 7.169 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.044 -12.083 8.654 1.00 0.00 H new ATOM 0 HB3 PRO A 59 1.977 -11.566 7.264 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.522 -11.115 10.186 1.00 0.00 H new ATOM 0 HG3 PRO A 59 3.648 -11.507 8.901 1.00 0.00 H new ATOM 0 HD2 PRO A 59 3.419 -8.977 9.845 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.789 -9.285 8.160 1.00 0.00 H new ATOM 938 N TYR A 60 -0.283 -9.407 10.239 1.00 0.00 N ATOM 939 CA TYR A 60 -1.314 -9.390 11.253 1.00 0.00 C ATOM 940 C TYR A 60 -2.106 -8.067 11.161 1.00 0.00 C ATOM 941 O TYR A 60 -2.970 -7.792 11.976 1.00 0.00 O ATOM 942 CB TYR A 60 -0.644 -9.564 12.640 1.00 0.00 C ATOM 943 CG TYR A 60 -1.590 -9.765 13.816 1.00 0.00 C ATOM 944 CD1 TYR A 60 -2.260 -10.970 13.991 1.00 0.00 C ATOM 945 CD2 TYR A 60 -1.794 -8.759 14.757 1.00 0.00 C ATOM 946 CE1 TYR A 60 -3.108 -11.166 15.065 1.00 0.00 C ATOM 947 CE2 TYR A 60 -2.642 -8.948 15.833 1.00 0.00 C ATOM 948 CZ TYR A 60 -3.296 -10.153 15.982 1.00 0.00 C ATOM 949 OH TYR A 60 -4.136 -10.348 17.057 1.00 0.00 O ATOM 0 H TYR A 60 0.546 -8.865 10.482 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.020 -10.207 11.103 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.030 -10.419 12.591 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -0.031 -8.685 12.838 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -2.116 -11.767 13.276 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -1.281 -7.815 14.645 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -3.621 -12.109 15.186 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -2.791 -8.156 16.552 1.00 0.00 H new ATOM 0 HH TYR A 60 -4.156 -9.537 17.607 1.00 0.00 H new ATOM 959 N ASP A 61 -1.803 -7.261 10.152 1.00 0.00 N ATOM 960 CA ASP A 61 -2.483 -5.981 9.995 1.00 0.00 C ATOM 961 C ASP A 61 -3.310 -5.991 8.711 1.00 0.00 C ATOM 962 O ASP A 61 -4.527 -6.175 8.741 1.00 0.00 O ATOM 963 CB ASP A 61 -1.476 -4.804 9.973 1.00 0.00 C ATOM 964 CG ASP A 61 -2.157 -3.475 10.049 1.00 0.00 C ATOM 965 OD1 ASP A 61 -2.696 -3.035 9.045 1.00 0.00 O ATOM 966 OD2 ASP A 61 -2.163 -2.854 11.121 1.00 0.00 O ATOM 0 H ASP A 61 -1.102 -7.465 9.440 1.00 0.00 H new ATOM 0 HA ASP A 61 -3.142 -5.838 10.851 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.785 -4.904 10.810 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.882 -4.854 9.061 1.00 0.00 H new ATOM 971 N LEU A 62 -2.616 -5.807 7.584 1.00 0.00 N ATOM 972 CA LEU A 62 -3.183 -5.825 6.228 1.00 0.00 C ATOM 973 C LEU A 62 -4.306 -4.749 6.053 1.00 0.00 C ATOM 974 O LEU A 62 -5.165 -4.837 5.166 1.00 0.00 O ATOM 975 CB LEU A 62 -3.641 -7.272 5.872 1.00 0.00 C ATOM 976 CG LEU A 62 -3.430 -7.754 4.404 1.00 0.00 C ATOM 977 CD1 LEU A 62 -3.520 -9.267 4.342 1.00 0.00 C ATOM 978 CD2 LEU A 62 -4.466 -7.173 3.458 1.00 0.00 C ATOM 0 H LEU A 62 -1.611 -5.636 7.588 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.412 -5.544 5.510 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.116 -7.963 6.531 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -4.703 -7.355 6.104 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.444 -7.410 4.092 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.372 -9.598 3.314 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.750 -9.704 4.979 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.502 -9.588 4.689 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -4.280 -7.536 2.447 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -5.462 -7.480 3.776 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -4.401 -6.085 3.471 1.00 0.00 H new ATOM 990 N THR A 63 -4.290 -3.736 6.887 1.00 0.00 N ATOM 991 CA THR A 63 -5.204 -2.640 6.737 1.00 0.00 C ATOM 992 C THR A 63 -4.464 -1.282 6.730 1.00 0.00 C ATOM 993 O THR A 63 -5.007 -0.254 6.283 1.00 0.00 O ATOM 994 CB THR A 63 -6.399 -2.705 7.745 1.00 0.00 C ATOM 995 OG1 THR A 63 -7.266 -1.574 7.596 1.00 0.00 O ATOM 996 CG2 THR A 63 -5.947 -2.836 9.186 1.00 0.00 C ATOM 0 H THR A 63 -3.650 -3.653 7.677 1.00 0.00 H new ATOM 0 HA THR A 63 -5.668 -2.736 5.755 1.00 0.00 H new ATOM 0 HB THR A 63 -6.954 -3.610 7.499 1.00 0.00 H new ATOM 0 HG1 THR A 63 -8.004 -1.641 8.237 1.00 0.00 H new ATOM 0 HG21 THR A 63 -6.819 -2.876 9.839 1.00 0.00 H new ATOM 0 HG22 THR A 63 -5.364 -3.749 9.303 1.00 0.00 H new ATOM 0 HG23 THR A 63 -5.333 -1.977 9.454 1.00 0.00 H new ATOM 1004 N ARG A 64 -3.253 -1.294 7.238 1.00 0.00 N ATOM 1005 CA ARG A 64 -2.334 -0.180 7.234 1.00 0.00 C ATOM 1006 C ARG A 64 -1.051 -0.627 6.593 1.00 0.00 C ATOM 1007 O ARG A 64 -0.708 -1.802 6.659 1.00 0.00 O ATOM 1008 CB ARG A 64 -1.997 0.292 8.655 1.00 0.00 C ATOM 1009 CG ARG A 64 -3.021 1.189 9.330 1.00 0.00 C ATOM 1010 CD ARG A 64 -4.266 0.441 9.771 1.00 0.00 C ATOM 1011 NE ARG A 64 -3.945 -0.653 10.699 1.00 0.00 N ATOM 1012 CZ ARG A 64 -4.600 -0.958 11.820 1.00 0.00 C ATOM 1013 NH1 ARG A 64 -5.667 -0.242 12.211 1.00 0.00 N ATOM 1014 NH2 ARG A 64 -4.189 -1.991 12.534 1.00 0.00 N ATOM 0 H ARG A 64 -2.863 -2.123 7.687 1.00 0.00 H new ATOM 0 HA ARG A 64 -2.805 0.641 6.693 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -1.848 -0.588 9.281 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -1.046 0.824 8.622 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -2.563 1.665 10.197 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -3.307 1.986 8.643 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -4.956 1.135 10.252 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -4.777 0.038 8.897 1.00 0.00 H new ATOM 0 HE ARG A 64 -3.142 -1.236 10.462 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -5.986 0.547 11.648 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -6.158 -0.487 13.071 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.385 -2.538 12.224 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -4.675 -2.242 13.395 1.00 0.00 H new ATOM 1028 N GLY A 65 -0.342 0.280 5.984 1.00 0.00 N ATOM 1029 CA GLY A 65 0.902 -0.083 5.378 1.00 0.00 C ATOM 1030 C GLY A 65 1.779 1.111 5.110 1.00 0.00 C ATOM 1031 O GLY A 65 1.405 2.255 5.412 1.00 0.00 O ATOM 0 H GLY A 65 -0.601 1.263 5.895 1.00 0.00 H new ATOM 0 HA2 GLY A 65 1.430 -0.780 6.029 1.00 0.00 H new ATOM 0 HA3 GLY A 65 0.708 -0.606 4.441 1.00 0.00 H new ATOM 1035 N ARG A 66 2.930 0.860 4.550 1.00 0.00 N ATOM 1036 CA ARG A 66 3.867 1.899 4.214 1.00 0.00 C ATOM 1037 C ARG A 66 4.367 1.702 2.782 1.00 0.00 C ATOM 1038 O ARG A 66 4.669 0.589 2.389 1.00 0.00 O ATOM 1039 CB ARG A 66 5.059 1.830 5.142 1.00 0.00 C ATOM 1040 CG ARG A 66 6.026 2.970 4.953 1.00 0.00 C ATOM 1041 CD ARG A 66 7.443 2.515 5.145 1.00 0.00 C ATOM 1042 NE ARG A 66 7.689 1.901 6.472 1.00 0.00 N ATOM 1043 CZ ARG A 66 8.432 0.779 6.694 1.00 0.00 C ATOM 1044 NH1 ARG A 66 8.857 0.020 5.679 1.00 0.00 N ATOM 1045 NH2 ARG A 66 8.691 0.391 7.951 1.00 0.00 N ATOM 0 H ARG A 66 3.248 -0.079 4.311 1.00 0.00 H new ATOM 0 HA ARG A 66 3.368 2.863 4.310 1.00 0.00 H new ATOM 0 HB2 ARG A 66 4.708 1.827 6.174 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.583 0.888 4.981 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.908 3.389 3.954 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.797 3.766 5.662 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.694 1.794 4.367 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.111 3.367 5.017 1.00 0.00 H new ATOM 0 HE ARG A 66 7.269 2.354 7.284 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.627 0.277 4.719 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.412 -0.816 5.864 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.333 0.934 8.736 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.246 -0.447 8.122 1.00 0.00 H new ATOM 1059 N ILE A 67 4.438 2.770 2.024 1.00 0.00 N ATOM 1060 CA ILE A 67 4.943 2.727 0.669 1.00 0.00 C ATOM 1061 C ILE A 67 6.388 3.144 0.616 1.00 0.00 C ATOM 1062 O ILE A 67 6.755 4.268 1.036 1.00 0.00 O ATOM 1063 CB ILE A 67 4.122 3.601 -0.339 1.00 0.00 C ATOM 1064 CG1 ILE A 67 2.788 2.970 -0.649 1.00 0.00 C ATOM 1065 CG2 ILE A 67 4.882 3.849 -1.639 1.00 0.00 C ATOM 1066 CD1 ILE A 67 1.793 3.014 0.460 1.00 0.00 C ATOM 0 H ILE A 67 4.146 3.698 2.329 1.00 0.00 H new ATOM 0 HA ILE A 67 4.838 1.687 0.359 1.00 0.00 H new ATOM 0 HB ILE A 67 3.960 4.562 0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 67 2.361 3.469 -1.519 1.00 0.00 H new ATOM 0 HG13 ILE A 67 2.952 1.929 -0.928 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.273 4.459 -2.306 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.815 4.370 -1.422 1.00 0.00 H new ATOM 0 HG23 ILE A 67 5.102 2.896 -2.119 1.00 0.00 H new ATOM 0 HD11 ILE A 67 0.868 2.535 0.138 1.00 0.00 H new ATOM 0 HD12 ILE A 67 2.191 2.487 1.327 1.00 0.00 H new ATOM 0 HD13 ILE A 67 1.591 4.051 0.727 1.00 0.00 H new ATOM 1078 N THR A 68 7.192 2.265 0.141 1.00 0.00 N ATOM 1079 CA THR A 68 8.575 2.567 -0.092 1.00 0.00 C ATOM 1080 C THR A 68 8.905 2.587 -1.572 1.00 0.00 C ATOM 1081 O THR A 68 9.840 3.261 -1.999 1.00 0.00 O ATOM 1082 CB THR A 68 9.470 1.601 0.661 1.00 0.00 C ATOM 1083 OG1 THR A 68 8.884 0.287 0.615 1.00 0.00 O ATOM 1084 CG2 THR A 68 9.607 2.061 2.087 1.00 0.00 C ATOM 0 H THR A 68 6.920 1.312 -0.101 1.00 0.00 H new ATOM 0 HA THR A 68 8.763 3.571 0.290 1.00 0.00 H new ATOM 0 HB THR A 68 10.459 1.569 0.203 1.00 0.00 H new ATOM 0 HG1 THR A 68 8.444 0.095 1.470 1.00 0.00 H new ATOM 0 HG21 THR A 68 10.250 1.370 2.632 1.00 0.00 H new ATOM 0 HG22 THR A 68 10.047 3.058 2.107 1.00 0.00 H new ATOM 0 HG23 THR A 68 8.624 2.089 2.556 1.00 0.00 H new ATOM 1092 N TYR A 69 8.101 1.905 -2.357 1.00 0.00 N ATOM 1093 CA TYR A 69 8.321 1.840 -3.772 1.00 0.00 C ATOM 1094 C TYR A 69 7.009 1.993 -4.502 1.00 0.00 C ATOM 1095 O TYR A 69 5.978 1.525 -4.037 1.00 0.00 O ATOM 1096 CB TYR A 69 8.977 0.504 -4.145 1.00 0.00 C ATOM 1097 CG TYR A 69 9.307 0.361 -5.621 1.00 0.00 C ATOM 1098 CD1 TYR A 69 10.378 1.044 -6.184 1.00 0.00 C ATOM 1099 CD2 TYR A 69 8.545 -0.454 -6.451 1.00 0.00 C ATOM 1100 CE1 TYR A 69 10.676 0.920 -7.526 1.00 0.00 C ATOM 1101 CE2 TYR A 69 8.839 -0.582 -7.791 1.00 0.00 C ATOM 1102 CZ TYR A 69 9.902 0.106 -8.325 1.00 0.00 C ATOM 1103 OH TYR A 69 10.195 -0.018 -9.664 1.00 0.00 O ATOM 0 H TYR A 69 7.286 1.387 -2.030 1.00 0.00 H new ATOM 0 HA TYR A 69 8.988 2.651 -4.064 1.00 0.00 H new ATOM 0 HB2 TYR A 69 9.894 0.389 -3.567 1.00 0.00 H new ATOM 0 HB3 TYR A 69 8.312 -0.308 -3.853 1.00 0.00 H new ATOM 0 HD1 TYR A 69 10.987 1.682 -5.561 1.00 0.00 H new ATOM 0 HD2 TYR A 69 7.708 -0.996 -6.038 1.00 0.00 H new ATOM 0 HE1 TYR A 69 11.512 1.458 -7.948 1.00 0.00 H new ATOM 0 HE2 TYR A 69 8.236 -1.221 -8.419 1.00 0.00 H new ATOM 0 HH TYR A 69 9.554 -0.629 -10.084 1.00 0.00 H new ATOM 1113 N ARG A 70 7.042 2.692 -5.600 1.00 0.00 N ATOM 1114 CA ARG A 70 5.890 2.826 -6.453 1.00 0.00 C ATOM 1115 C ARG A 70 6.326 2.541 -7.870 1.00 0.00 C ATOM 1116 O ARG A 70 7.447 2.935 -8.267 1.00 0.00 O ATOM 1117 CB ARG A 70 5.190 4.212 -6.338 1.00 0.00 C ATOM 1118 CG ARG A 70 5.865 5.392 -7.045 1.00 0.00 C ATOM 1119 CD ARG A 70 7.269 5.658 -6.545 1.00 0.00 C ATOM 1120 NE ARG A 70 7.916 6.718 -7.307 1.00 0.00 N ATOM 1121 CZ ARG A 70 8.621 6.526 -8.446 1.00 0.00 C ATOM 1122 NH1 ARG A 70 8.673 5.312 -9.022 1.00 0.00 N ATOM 1123 NH2 ARG A 70 9.243 7.558 -9.026 1.00 0.00 N ATOM 0 H ARG A 70 7.869 3.187 -5.932 1.00 0.00 H new ATOM 0 HA ARG A 70 5.135 2.108 -6.132 1.00 0.00 H new ATOM 0 HB2 ARG A 70 4.178 4.115 -6.732 1.00 0.00 H new ATOM 0 HB3 ARG A 70 5.098 4.458 -5.280 1.00 0.00 H new ATOM 0 HG2 ARG A 70 5.898 5.195 -8.117 1.00 0.00 H new ATOM 0 HG3 ARG A 70 5.259 6.287 -6.904 1.00 0.00 H new ATOM 0 HD2 ARG A 70 7.235 5.935 -5.491 1.00 0.00 H new ATOM 0 HD3 ARG A 70 7.860 4.745 -6.615 1.00 0.00 H new ATOM 0 HE ARG A 70 7.832 7.672 -6.957 1.00 0.00 H new ATOM 0 HH11 ARG A 70 8.178 4.526 -8.600 1.00 0.00 H new ATOM 0 HH12 ARG A 70 9.207 5.177 -9.880 1.00 0.00 H new ATOM 0 HH21 ARG A 70 9.185 8.487 -8.610 1.00 0.00 H new ATOM 0 HH22 ARG A 70 9.775 7.416 -9.885 1.00 0.00 H new