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 Set 1.1: A 30 HIS : no HE2:sc= 0.832 K(o=1.3,f=-2.6!) USER MOD Set 1.2: A 63 THR OG1 : rot -23:sc= 0.449 USER MOD Set 2.1: A 21 MET CE :methyl 170:sc= -0.36 (180deg=-0.383) USER MOD Set 2.2: A 35 HIS : +bothHN:sc= 0.893 K(o=0.53,f=-5.6!) USER MOD Single : A 12 THR OG1 : rot 81:sc= 0.236 USER MOD Single : A 16 THR OG1 : rot 34:sc= 0.443 USER MOD Single : A 19 ASN : amide:sc= -0.0174 K(o=-0.017,f=-1.7!) USER MOD Single : A 23 LYS NZ :NH3+ 154:sc= 1.9 (180deg=0.709) USER MOD Single : A 28 ASN : amide:sc= -1.65! C(o=-1.7!,f=-6.1!) USER MOD Single : A 37 SER OG : rot -89:sc= 0.43 USER MOD Single : A 39 LYS NZ :NH3+ -153:sc= 1.3 (180deg=1.22) USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0.271 X(o=0.27,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 178:sc= 0.216 (180deg=0.135) USER MOD Single : A 54 THR OG1 : rot -49:sc= 1.27 USER MOD Single : A 57 MET CE :methyl 158:sc= -0.634 (180deg=-1.76) 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 68 THR OG1 : rot -112:sc= 1.27 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 6 7.804 -9.450 5.597 1.00 0.00 N ATOM 82 CA VAL A 6 7.307 -8.325 4.821 1.00 0.00 C ATOM 83 C VAL A 6 7.003 -8.794 3.390 1.00 0.00 C ATOM 84 O VAL A 6 7.752 -9.588 2.801 1.00 0.00 O ATOM 85 CB VAL A 6 8.334 -7.143 4.776 1.00 0.00 C ATOM 86 CG1 VAL A 6 7.748 -5.921 4.076 1.00 0.00 C ATOM 87 CG2 VAL A 6 8.821 -6.773 6.173 1.00 0.00 C ATOM 0 HA VAL A 6 6.402 -7.958 5.304 1.00 0.00 H new ATOM 0 HB VAL A 6 9.191 -7.487 4.198 1.00 0.00 H new ATOM 0 HG11 VAL A 6 8.487 -5.120 4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 6 7.478 -6.182 3.053 1.00 0.00 H new ATOM 0 HG13 VAL A 6 6.860 -5.586 4.612 1.00 0.00 H new ATOM 0 HG21 VAL A 6 9.532 -5.950 6.104 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.972 -6.469 6.786 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.307 -7.635 6.629 1.00 0.00 H new ATOM 97 N ILE A 7 5.930 -8.287 2.829 1.00 0.00 N ATOM 98 CA ILE A 7 5.507 -8.632 1.496 1.00 0.00 C ATOM 99 C ILE A 7 5.141 -7.343 0.776 1.00 0.00 C ATOM 100 O ILE A 7 4.582 -6.428 1.388 1.00 0.00 O ATOM 101 CB ILE A 7 4.263 -9.593 1.521 1.00 0.00 C ATOM 102 CG1 ILE A 7 4.570 -10.864 2.341 1.00 0.00 C ATOM 103 CG2 ILE A 7 3.839 -9.975 0.099 1.00 0.00 C ATOM 104 CD1 ILE A 7 3.400 -11.821 2.481 1.00 0.00 C ATOM 0 H ILE A 7 5.320 -7.615 3.294 1.00 0.00 H new ATOM 0 HA ILE A 7 6.316 -9.153 0.983 1.00 0.00 H new ATOM 0 HB ILE A 7 3.440 -9.060 1.997 1.00 0.00 H new ATOM 0 HG12 ILE A 7 5.401 -11.392 1.872 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.902 -10.568 3.336 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.977 -10.640 0.143 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.575 -9.075 -0.456 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.663 -10.482 -0.403 1.00 0.00 H new ATOM 0 HD11 ILE A 7 3.705 -12.685 3.071 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.573 -11.315 2.979 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.080 -12.151 1.493 1.00 0.00 H new ATOM 116 N GLU A 8 5.483 -7.258 -0.476 1.00 0.00 N ATOM 117 CA GLU A 8 5.203 -6.116 -1.273 1.00 0.00 C ATOM 118 C GLU A 8 4.005 -6.442 -2.133 1.00 0.00 C ATOM 119 O GLU A 8 3.984 -7.475 -2.801 1.00 0.00 O ATOM 120 CB GLU A 8 6.395 -5.798 -2.202 1.00 0.00 C ATOM 121 CG GLU A 8 7.777 -5.754 -1.533 1.00 0.00 C ATOM 122 CD GLU A 8 8.274 -7.114 -1.077 1.00 0.00 C ATOM 123 OE1 GLU A 8 8.038 -8.122 -1.771 1.00 0.00 O ATOM 124 OE2 GLU A 8 8.866 -7.226 0.001 1.00 0.00 O ATOM 0 H GLU A 8 5.974 -8.000 -0.975 1.00 0.00 H new ATOM 0 HA GLU A 8 5.017 -5.256 -0.629 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.421 -6.545 -2.995 1.00 0.00 H new ATOM 0 HB3 GLU A 8 6.213 -4.834 -2.677 1.00 0.00 H new ATOM 0 HG2 GLU A 8 8.497 -5.329 -2.233 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.734 -5.085 -0.674 1.00 0.00 H new ATOM 131 N LEU A 9 3.020 -5.604 -2.079 1.00 0.00 N ATOM 132 CA LEU A 9 1.817 -5.763 -2.865 1.00 0.00 C ATOM 133 C LEU A 9 1.669 -4.528 -3.711 1.00 0.00 C ATOM 134 O LEU A 9 2.279 -3.483 -3.393 1.00 0.00 O ATOM 135 CB LEU A 9 0.585 -5.932 -1.958 1.00 0.00 C ATOM 136 CG LEU A 9 0.587 -7.128 -0.987 1.00 0.00 C ATOM 137 CD1 LEU A 9 -0.720 -7.182 -0.228 1.00 0.00 C ATOM 138 CD2 LEU A 9 0.816 -8.439 -1.726 1.00 0.00 C ATOM 0 H LEU A 9 3.019 -4.776 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 9 1.890 -6.656 -3.486 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.469 -5.020 -1.372 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.295 -6.015 -2.595 1.00 0.00 H new ATOM 0 HG LEU A 9 1.407 -6.990 -0.283 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.709 -8.031 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.849 -6.260 0.340 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.545 -7.294 -0.932 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.812 -9.264 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.022 -8.588 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.778 -8.405 -2.237 1.00 0.00 H new ATOM 150 N GLU A 10 0.905 -4.599 -4.762 1.00 0.00 N ATOM 151 CA GLU A 10 0.752 -3.452 -5.620 1.00 0.00 C ATOM 152 C GLU A 10 -0.683 -3.204 -5.957 1.00 0.00 C ATOM 153 O GLU A 10 -1.348 -4.040 -6.561 1.00 0.00 O ATOM 154 CB GLU A 10 1.562 -3.556 -6.903 1.00 0.00 C ATOM 155 CG GLU A 10 3.050 -3.705 -6.707 1.00 0.00 C ATOM 156 CD GLU A 10 3.784 -3.223 -7.901 1.00 0.00 C ATOM 157 OE1 GLU A 10 3.875 -3.956 -8.907 1.00 0.00 O ATOM 158 OE2 GLU A 10 4.217 -2.059 -7.891 1.00 0.00 O ATOM 0 H GLU A 10 0.382 -5.427 -5.047 1.00 0.00 H new ATOM 0 HA GLU A 10 1.140 -2.609 -5.049 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.199 -4.409 -7.476 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.377 -2.666 -7.505 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.365 -3.142 -5.828 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.295 -4.751 -6.520 1.00 0.00 H new ATOM 165 N GLY A 11 -1.135 -2.038 -5.629 1.00 0.00 N ATOM 166 CA GLY A 11 -2.492 -1.700 -5.873 1.00 0.00 C ATOM 167 C GLY A 11 -2.623 -0.318 -6.425 1.00 0.00 C ATOM 168 O GLY A 11 -1.595 0.382 -6.645 1.00 0.00 O ATOM 0 H GLY A 11 -0.580 -1.304 -5.190 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.926 -2.415 -6.573 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.059 -1.777 -4.946 1.00 0.00 H new ATOM 172 N THR A 12 -3.829 0.097 -6.619 1.00 0.00 N ATOM 173 CA THR A 12 -4.121 1.368 -7.203 1.00 0.00 C ATOM 174 C THR A 12 -4.474 2.357 -6.103 1.00 0.00 C ATOM 175 O THR A 12 -5.221 2.043 -5.187 1.00 0.00 O ATOM 176 CB THR A 12 -5.320 1.237 -8.152 1.00 0.00 C ATOM 177 OG1 THR A 12 -5.181 0.029 -8.912 1.00 0.00 O ATOM 178 CG2 THR A 12 -5.392 2.424 -9.102 1.00 0.00 C ATOM 0 H THR A 12 -4.657 -0.446 -6.373 1.00 0.00 H new ATOM 0 HA THR A 12 -3.249 1.718 -7.756 1.00 0.00 H new ATOM 0 HB THR A 12 -6.236 1.212 -7.561 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.477 -0.733 -8.372 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.250 2.308 -9.765 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.499 3.344 -8.527 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.479 2.471 -9.695 1.00 0.00 H new ATOM 186 N VAL A 13 -3.892 3.518 -6.139 1.00 0.00 N ATOM 187 CA VAL A 13 -4.244 4.515 -5.167 1.00 0.00 C ATOM 188 C VAL A 13 -5.408 5.360 -5.643 1.00 0.00 C ATOM 189 O VAL A 13 -5.396 5.871 -6.752 1.00 0.00 O ATOM 190 CB VAL A 13 -3.038 5.354 -4.664 1.00 0.00 C ATOM 191 CG1 VAL A 13 -2.253 5.923 -5.794 1.00 0.00 C ATOM 192 CG2 VAL A 13 -3.476 6.453 -3.705 1.00 0.00 C ATOM 0 H VAL A 13 -3.183 3.798 -6.817 1.00 0.00 H new ATOM 0 HA VAL A 13 -4.581 3.978 -4.280 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.388 4.672 -4.116 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.418 6.503 -5.401 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.871 5.113 -6.416 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.894 6.570 -6.393 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.604 7.017 -3.376 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.171 7.122 -4.212 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.967 6.007 -2.840 1.00 0.00 H new ATOM 202 N LEU A 14 -6.419 5.469 -4.818 1.00 0.00 N ATOM 203 CA LEU A 14 -7.619 6.198 -5.176 1.00 0.00 C ATOM 204 C LEU A 14 -7.637 7.568 -4.549 1.00 0.00 C ATOM 205 O LEU A 14 -8.120 8.519 -5.142 1.00 0.00 O ATOM 206 CB LEU A 14 -8.919 5.449 -4.790 1.00 0.00 C ATOM 207 CG LEU A 14 -9.242 4.127 -5.517 1.00 0.00 C ATOM 208 CD1 LEU A 14 -8.317 3.005 -5.096 1.00 0.00 C ATOM 209 CD2 LEU A 14 -10.692 3.735 -5.290 1.00 0.00 C ATOM 0 H LEU A 14 -6.438 5.059 -3.884 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.592 6.290 -6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.878 5.240 -3.721 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.755 6.130 -4.949 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.083 4.296 -6.582 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.582 2.094 -5.633 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.287 3.276 -5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.415 2.835 -4.024 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.902 2.800 -5.810 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.871 3.605 -4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.345 4.519 -5.674 1.00 0.00 H new ATOM 221 N ASP A 15 -7.105 7.677 -3.363 1.00 0.00 N ATOM 222 CA ASP A 15 -7.223 8.912 -2.621 1.00 0.00 C ATOM 223 C ASP A 15 -5.866 9.354 -2.166 1.00 0.00 C ATOM 224 O ASP A 15 -5.061 8.541 -1.679 1.00 0.00 O ATOM 225 CB ASP A 15 -8.008 8.696 -1.340 1.00 0.00 C ATOM 226 CG ASP A 15 -9.247 7.820 -1.452 1.00 0.00 C ATOM 227 OD1 ASP A 15 -9.099 6.583 -1.632 1.00 0.00 O ATOM 228 OD2 ASP A 15 -10.361 8.323 -1.287 1.00 0.00 O ATOM 0 H ASP A 15 -6.589 6.936 -2.889 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.708 9.636 -3.276 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.341 8.254 -0.600 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.310 9.670 -0.955 1.00 0.00 H new ATOM 233 N THR A 16 -5.600 10.616 -2.282 1.00 0.00 N ATOM 234 CA THR A 16 -4.386 11.159 -1.769 1.00 0.00 C ATOM 235 C THR A 16 -4.700 11.838 -0.444 1.00 0.00 C ATOM 236 O THR A 16 -5.373 12.876 -0.414 1.00 0.00 O ATOM 237 CB THR A 16 -3.732 12.120 -2.786 1.00 0.00 C ATOM 238 OG1 THR A 16 -4.638 13.186 -3.139 1.00 0.00 O ATOM 239 CG2 THR A 16 -3.371 11.350 -4.044 1.00 0.00 C ATOM 0 H THR A 16 -6.215 11.294 -2.732 1.00 0.00 H new ATOM 0 HA THR A 16 -3.656 10.368 -1.599 1.00 0.00 H new ATOM 0 HB THR A 16 -2.839 12.549 -2.331 1.00 0.00 H new ATOM 0 HG1 THR A 16 -5.187 13.419 -2.362 1.00 0.00 H new ATOM 0 HG21 THR A 16 -2.909 12.025 -4.764 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.671 10.552 -3.794 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.273 10.919 -4.478 1.00 0.00 H new ATOM 247 N LEU A 17 -4.243 11.240 0.628 1.00 0.00 N ATOM 248 CA LEU A 17 -4.623 11.642 1.958 1.00 0.00 C ATOM 249 C LEU A 17 -3.632 12.647 2.577 1.00 0.00 C ATOM 250 O LEU A 17 -2.450 12.694 2.212 1.00 0.00 O ATOM 251 CB LEU A 17 -4.758 10.411 2.887 1.00 0.00 C ATOM 252 CG LEU A 17 -5.741 9.287 2.491 1.00 0.00 C ATOM 253 CD1 LEU A 17 -5.826 8.281 3.621 1.00 0.00 C ATOM 254 CD2 LEU A 17 -7.121 9.846 2.171 1.00 0.00 C ATOM 0 H LEU A 17 -3.592 10.455 0.601 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.589 12.139 1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.769 9.964 2.989 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.049 10.772 3.874 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.370 8.797 1.591 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.518 7.485 3.348 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.839 7.856 3.805 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.182 8.777 4.524 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -7.789 9.030 1.896 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -7.517 10.360 3.047 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.046 10.548 1.341 1.00 0.00 H new ATOM 266 N PRO A 18 -4.131 13.512 3.470 1.00 0.00 N ATOM 267 CA PRO A 18 -3.302 14.427 4.253 1.00 0.00 C ATOM 268 C PRO A 18 -2.289 13.668 5.139 1.00 0.00 C ATOM 269 O PRO A 18 -2.482 12.481 5.448 1.00 0.00 O ATOM 270 CB PRO A 18 -4.310 15.192 5.128 1.00 0.00 C ATOM 271 CG PRO A 18 -5.538 14.354 5.126 1.00 0.00 C ATOM 272 CD PRO A 18 -5.565 13.683 3.790 1.00 0.00 C ATOM 0 HA PRO A 18 -2.706 15.079 3.615 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -3.929 15.330 6.140 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.509 16.185 4.724 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.514 13.621 5.932 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.429 14.964 5.276 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.086 12.726 3.830 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.075 14.292 3.043 1.00 0.00 H new ATOM 280 N ASN A 19 -1.183 14.342 5.469 1.00 0.00 N ATOM 281 CA ASN A 19 -0.119 13.805 6.364 1.00 0.00 C ATOM 282 C ASN A 19 0.733 12.757 5.680 1.00 0.00 C ATOM 283 O ASN A 19 1.386 11.925 6.349 1.00 0.00 O ATOM 284 CB ASN A 19 -0.692 13.254 7.705 1.00 0.00 C ATOM 285 CG ASN A 19 -1.308 14.327 8.599 1.00 0.00 C ATOM 286 OD1 ASN A 19 -1.816 15.337 8.130 1.00 0.00 O ATOM 287 ND2 ASN A 19 -1.272 14.111 9.894 1.00 0.00 N ATOM 0 H ASN A 19 -0.987 15.283 5.127 1.00 0.00 H new ATOM 0 HA ASN A 19 0.523 14.653 6.602 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.448 12.501 7.484 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.107 12.753 8.252 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.674 14.794 10.536 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.842 13.260 10.257 1.00 0.00 H new ATOM 294 N ALA A 20 0.773 12.835 4.347 1.00 0.00 N ATOM 295 CA ALA A 20 1.585 11.953 3.494 1.00 0.00 C ATOM 296 C ALA A 20 1.087 10.508 3.574 1.00 0.00 C ATOM 297 O ALA A 20 1.864 9.543 3.424 1.00 0.00 O ATOM 298 CB ALA A 20 3.076 12.063 3.857 1.00 0.00 C ATOM 0 H ALA A 20 0.235 13.522 3.819 1.00 0.00 H new ATOM 0 HA ALA A 20 1.476 12.279 2.460 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.657 11.402 3.214 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.410 13.091 3.717 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.219 11.774 4.898 1.00 0.00 H new ATOM 304 N MET A 21 -0.203 10.367 3.811 1.00 0.00 N ATOM 305 CA MET A 21 -0.844 9.074 3.839 1.00 0.00 C ATOM 306 C MET A 21 -1.583 8.972 2.525 1.00 0.00 C ATOM 307 O MET A 21 -1.842 9.978 1.890 1.00 0.00 O ATOM 308 CB MET A 21 -1.878 8.991 4.967 1.00 0.00 C ATOM 309 CG MET A 21 -2.214 7.581 5.438 1.00 0.00 C ATOM 310 SD MET A 21 -0.912 6.832 6.442 1.00 0.00 S ATOM 311 CE MET A 21 -1.066 7.795 7.951 1.00 0.00 C ATOM 0 H MET A 21 -0.833 11.149 3.989 1.00 0.00 H new ATOM 0 HA MET A 21 -0.109 8.284 3.995 1.00 0.00 H new ATOM 0 HB2 MET A 21 -1.510 9.563 5.819 1.00 0.00 H new ATOM 0 HB3 MET A 21 -2.796 9.473 4.632 1.00 0.00 H new ATOM 0 HG2 MET A 21 -3.138 7.609 6.016 1.00 0.00 H new ATOM 0 HG3 MET A 21 -2.401 6.950 4.569 1.00 0.00 H new ATOM 0 HE1 MET A 21 -0.457 7.344 8.734 1.00 0.00 H new ATOM 0 HE2 MET A 21 -0.726 8.814 7.768 1.00 0.00 H new ATOM 0 HE3 MET A 21 -2.109 7.812 8.267 1.00 0.00 H new ATOM 321 N PHE A 22 -1.902 7.817 2.115 1.00 0.00 N ATOM 322 CA PHE A 22 -2.615 7.608 0.876 1.00 0.00 C ATOM 323 C PHE A 22 -3.558 6.460 1.050 1.00 0.00 C ATOM 324 O PHE A 22 -3.262 5.522 1.806 1.00 0.00 O ATOM 325 CB PHE A 22 -1.641 7.341 -0.307 1.00 0.00 C ATOM 326 CG PHE A 22 -0.827 8.548 -0.724 1.00 0.00 C ATOM 327 CD1 PHE A 22 0.358 8.868 -0.085 1.00 0.00 C ATOM 328 CD2 PHE A 22 -1.269 9.372 -1.734 1.00 0.00 C ATOM 329 CE1 PHE A 22 1.080 9.986 -0.452 1.00 0.00 C ATOM 330 CE2 PHE A 22 -0.547 10.493 -2.102 1.00 0.00 C ATOM 331 CZ PHE A 22 0.627 10.799 -1.460 1.00 0.00 C ATOM 0 H PHE A 22 -1.684 6.958 2.620 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.172 8.513 0.633 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.961 6.536 -0.028 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.216 6.990 -1.164 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.723 8.235 0.711 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.191 9.140 -2.246 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.004 10.221 0.056 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.908 11.129 -2.897 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.191 11.674 -1.747 1.00 0.00 H new ATOM 341 N LYS A 23 -4.701 6.525 0.410 1.00 0.00 N ATOM 342 CA LYS A 23 -5.619 5.439 0.494 1.00 0.00 C ATOM 343 C LYS A 23 -5.534 4.676 -0.785 1.00 0.00 C ATOM 344 O LYS A 23 -5.962 5.129 -1.861 1.00 0.00 O ATOM 345 CB LYS A 23 -7.053 5.860 0.867 1.00 0.00 C ATOM 346 CG LYS A 23 -7.970 4.669 1.153 1.00 0.00 C ATOM 347 CD LYS A 23 -9.203 5.045 1.991 1.00 0.00 C ATOM 348 CE LYS A 23 -10.186 5.980 1.288 1.00 0.00 C ATOM 349 NZ LYS A 23 -10.729 5.412 0.034 1.00 0.00 N ATOM 0 H LYS A 23 -5.006 7.311 -0.164 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.336 4.793 1.325 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.020 6.505 1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.476 6.450 0.054 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.299 4.236 0.208 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.403 3.899 1.677 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.728 4.132 2.272 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.869 5.518 2.914 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.010 6.207 1.964 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.687 6.923 1.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.659 5.833 -0.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.081 5.622 -0.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.829 4.382 0.134 1.00 0.00 H new ATOM 363 N VAL A 24 -4.895 3.575 -0.672 1.00 0.00 N ATOM 364 CA VAL A 24 -4.577 2.730 -1.804 1.00 0.00 C ATOM 365 C VAL A 24 -5.397 1.458 -1.700 1.00 0.00 C ATOM 366 O VAL A 24 -5.773 1.078 -0.618 1.00 0.00 O ATOM 367 CB VAL A 24 -3.042 2.385 -1.831 1.00 0.00 C ATOM 368 CG1 VAL A 24 -2.607 1.701 -3.116 1.00 0.00 C ATOM 369 CG2 VAL A 24 -2.176 3.608 -1.532 1.00 0.00 C ATOM 0 H VAL A 24 -4.562 3.210 0.220 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.816 3.256 -2.728 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.887 1.663 -1.029 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.539 1.490 -3.072 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.157 0.767 -3.235 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.813 2.354 -3.964 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.124 3.325 -1.561 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.365 4.379 -2.279 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.421 3.994 -0.542 1.00 0.00 H new ATOM 379 N GLU A 25 -5.742 0.866 -2.793 1.00 0.00 N ATOM 380 CA GLU A 25 -6.460 -0.368 -2.763 1.00 0.00 C ATOM 381 C GLU A 25 -5.550 -1.526 -3.133 1.00 0.00 C ATOM 382 O GLU A 25 -4.684 -1.383 -3.965 1.00 0.00 O ATOM 383 CB GLU A 25 -7.785 -0.325 -3.573 1.00 0.00 C ATOM 384 CG GLU A 25 -7.901 -1.300 -4.744 1.00 0.00 C ATOM 385 CD GLU A 25 -7.266 -0.795 -6.042 1.00 0.00 C ATOM 386 OE1 GLU A 25 -7.865 0.077 -6.690 1.00 0.00 O ATOM 387 OE2 GLU A 25 -6.169 -1.268 -6.422 1.00 0.00 O ATOM 0 H GLU A 25 -5.537 1.219 -3.728 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.785 -0.537 -1.736 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -8.610 -0.516 -2.887 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.917 0.686 -3.957 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.432 -2.243 -4.465 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.955 -1.510 -4.925 1.00 0.00 H new ATOM 394 N LEU A 26 -5.650 -2.599 -2.384 1.00 0.00 N ATOM 395 CA LEU A 26 -4.904 -3.815 -2.684 1.00 0.00 C ATOM 396 C LEU A 26 -5.618 -4.643 -3.728 1.00 0.00 C ATOM 397 O LEU A 26 -6.800 -4.425 -4.007 1.00 0.00 O ATOM 398 CB LEU A 26 -4.727 -4.679 -1.435 1.00 0.00 C ATOM 399 CG LEU A 26 -3.794 -4.158 -0.367 1.00 0.00 C ATOM 400 CD1 LEU A 26 -3.778 -5.110 0.814 1.00 0.00 C ATOM 401 CD2 LEU A 26 -2.392 -3.994 -0.933 1.00 0.00 C ATOM 0 H LEU A 26 -6.242 -2.662 -1.556 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.929 -3.502 -3.057 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.708 -4.828 -0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.368 -5.659 -1.749 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.149 -3.184 -0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.103 -4.728 1.580 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.784 -5.196 1.226 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.436 -6.091 0.486 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.727 -3.618 -0.155 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.027 -4.958 -1.287 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.415 -3.288 -1.763 1.00 0.00 H new ATOM 413 N GLU A 27 -4.927 -5.673 -4.200 1.00 0.00 N ATOM 414 CA GLU A 27 -5.415 -6.622 -5.199 1.00 0.00 C ATOM 415 C GLU A 27 -6.626 -7.389 -4.640 1.00 0.00 C ATOM 416 O GLU A 27 -7.397 -8.002 -5.368 1.00 0.00 O ATOM 417 CB GLU A 27 -4.302 -7.641 -5.584 1.00 0.00 C ATOM 418 CG GLU A 27 -2.930 -7.038 -5.966 1.00 0.00 C ATOM 419 CD GLU A 27 -2.011 -6.732 -4.766 1.00 0.00 C ATOM 420 OE1 GLU A 27 -2.530 -6.439 -3.658 1.00 0.00 O ATOM 421 OE2 GLU A 27 -0.777 -6.820 -4.920 1.00 0.00 O ATOM 0 H GLU A 27 -3.978 -5.880 -3.888 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.706 -6.062 -6.088 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -4.156 -8.322 -4.746 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.659 -8.239 -6.422 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.416 -7.729 -6.634 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.095 -6.117 -6.526 1.00 0.00 H new ATOM 428 N ASN A 28 -6.762 -7.329 -3.328 1.00 0.00 N ATOM 429 CA ASN A 28 -7.859 -7.948 -2.591 1.00 0.00 C ATOM 430 C ASN A 28 -9.151 -7.104 -2.696 1.00 0.00 C ATOM 431 O ASN A 28 -10.221 -7.539 -2.300 1.00 0.00 O ATOM 432 CB ASN A 28 -7.407 -8.134 -1.110 1.00 0.00 C ATOM 433 CG ASN A 28 -8.501 -8.575 -0.134 1.00 0.00 C ATOM 434 OD1 ASN A 28 -9.132 -7.747 0.528 1.00 0.00 O ATOM 435 ND2 ASN A 28 -8.723 -9.864 -0.027 1.00 0.00 N ATOM 0 H ASN A 28 -6.100 -6.838 -2.727 1.00 0.00 H new ATOM 0 HA ASN A 28 -8.095 -8.921 -3.022 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -6.604 -8.870 -1.084 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -6.988 -7.192 -0.756 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.435 -10.207 0.618 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.184 -10.523 -0.589 1.00 0.00 H new ATOM 442 N GLY A 29 -9.039 -5.910 -3.275 1.00 0.00 N ATOM 443 CA GLY A 29 -10.196 -5.027 -3.408 1.00 0.00 C ATOM 444 C GLY A 29 -10.456 -4.266 -2.127 1.00 0.00 C ATOM 445 O GLY A 29 -11.476 -3.610 -1.958 1.00 0.00 O ATOM 0 H GLY A 29 -8.170 -5.535 -3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.028 -4.324 -4.224 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.076 -5.614 -3.670 1.00 0.00 H new ATOM 449 N HIS A 30 -9.526 -4.375 -1.222 1.00 0.00 N ATOM 450 CA HIS A 30 -9.606 -3.736 0.060 1.00 0.00 C ATOM 451 C HIS A 30 -8.868 -2.432 -0.044 1.00 0.00 C ATOM 452 O HIS A 30 -7.799 -2.385 -0.635 1.00 0.00 O ATOM 453 CB HIS A 30 -8.855 -4.581 1.068 1.00 0.00 C ATOM 454 CG HIS A 30 -9.182 -4.352 2.526 1.00 0.00 C ATOM 455 ND1 HIS A 30 -8.757 -3.255 3.256 1.00 0.00 N ATOM 456 CD2 HIS A 30 -9.862 -5.129 3.401 1.00 0.00 C ATOM 457 CE1 HIS A 30 -9.152 -3.371 4.503 1.00 0.00 C ATOM 458 NE2 HIS A 30 -9.827 -4.497 4.623 1.00 0.00 N ATOM 0 H HIS A 30 -8.675 -4.921 -1.357 1.00 0.00 H new ATOM 0 HA HIS A 30 -10.646 -3.601 0.357 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -9.042 -5.630 0.838 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -7.788 -4.409 0.928 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -8.218 -2.474 2.882 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -10.343 -6.071 3.181 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.957 -2.664 5.296 1.00 0.00 H new ATOM 467 N GLU A 31 -9.363 -1.426 0.584 1.00 0.00 N ATOM 468 CA GLU A 31 -8.678 -0.178 0.596 1.00 0.00 C ATOM 469 C GLU A 31 -7.883 -0.132 1.856 1.00 0.00 C ATOM 470 O GLU A 31 -8.325 -0.610 2.908 1.00 0.00 O ATOM 471 CB GLU A 31 -9.612 1.033 0.462 1.00 0.00 C ATOM 472 CG GLU A 31 -10.680 1.179 1.537 1.00 0.00 C ATOM 473 CD GLU A 31 -11.428 2.489 1.399 1.00 0.00 C ATOM 474 OE1 GLU A 31 -11.668 2.938 0.251 1.00 0.00 O ATOM 475 OE2 GLU A 31 -11.739 3.106 2.416 1.00 0.00 O ATOM 0 H GLU A 31 -10.243 -1.440 1.099 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.030 -0.112 -0.278 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -9.003 1.937 0.459 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.107 0.979 -0.508 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -11.382 0.348 1.469 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.217 1.125 2.522 1.00 0.00 H new ATOM 482 N ILE A 32 -6.706 0.299 1.733 1.00 0.00 N ATOM 483 CA ILE A 32 -5.784 0.312 2.800 1.00 0.00 C ATOM 484 C ILE A 32 -5.197 1.684 2.948 1.00 0.00 C ATOM 485 O ILE A 32 -5.234 2.501 2.018 1.00 0.00 O ATOM 486 CB ILE A 32 -4.642 -0.710 2.558 1.00 0.00 C ATOM 487 CG1 ILE A 32 -4.008 -0.466 1.185 1.00 0.00 C ATOM 488 CG2 ILE A 32 -5.186 -2.133 2.642 1.00 0.00 C ATOM 489 CD1 ILE A 32 -2.659 -1.109 1.003 1.00 0.00 C ATOM 0 H ILE A 32 -6.332 0.669 0.859 1.00 0.00 H new ATOM 0 HA ILE A 32 -6.314 0.035 3.711 1.00 0.00 H new ATOM 0 HB ILE A 32 -3.880 -0.581 3.327 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.683 -0.840 0.415 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.910 0.608 1.029 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -4.377 -2.843 2.471 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -5.613 -2.301 3.631 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.957 -2.273 1.885 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.282 -0.887 0.005 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.966 -0.718 1.748 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.751 -2.188 1.124 1.00 0.00 H new ATOM 501 N LEU A 33 -4.662 1.938 4.084 1.00 0.00 N ATOM 502 CA LEU A 33 -4.051 3.188 4.348 1.00 0.00 C ATOM 503 C LEU A 33 -2.582 2.945 4.364 1.00 0.00 C ATOM 504 O LEU A 33 -2.086 2.082 5.100 1.00 0.00 O ATOM 505 CB LEU A 33 -4.552 3.695 5.695 1.00 0.00 C ATOM 506 CG LEU A 33 -6.078 3.849 5.778 1.00 0.00 C ATOM 507 CD1 LEU A 33 -6.530 4.130 7.192 1.00 0.00 C ATOM 508 CD2 LEU A 33 -6.557 4.953 4.850 1.00 0.00 C ATOM 0 H LEU A 33 -4.635 1.280 4.863 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.290 3.943 3.599 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.224 3.008 6.475 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -4.088 4.659 5.904 1.00 0.00 H new ATOM 0 HG LEU A 33 -6.519 2.904 5.462 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -7.615 4.233 7.213 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -6.231 3.306 7.840 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -6.071 5.054 7.544 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.641 5.046 4.924 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -6.092 5.896 5.136 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -6.283 4.710 3.823 1.00 0.00 H new ATOM 520 N ALA A 34 -1.892 3.658 3.562 1.00 0.00 N ATOM 521 CA ALA A 34 -0.488 3.484 3.445 1.00 0.00 C ATOM 522 C ALA A 34 0.182 4.815 3.520 1.00 0.00 C ATOM 523 O ALA A 34 -0.409 5.824 3.163 1.00 0.00 O ATOM 524 CB ALA A 34 -0.163 2.774 2.146 1.00 0.00 C ATOM 0 H ALA A 34 -2.282 4.385 2.962 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.120 2.866 4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.916 2.644 2.063 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.648 1.798 2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.523 3.369 1.306 1.00 0.00 H new ATOM 530 N HIS A 35 1.383 4.839 3.991 1.00 0.00 N ATOM 531 CA HIS A 35 2.087 6.082 4.128 1.00 0.00 C ATOM 532 C HIS A 35 3.257 6.060 3.189 1.00 0.00 C ATOM 533 O HIS A 35 3.796 5.012 2.917 1.00 0.00 O ATOM 534 CB HIS A 35 2.594 6.238 5.566 1.00 0.00 C ATOM 535 CG HIS A 35 2.930 7.649 5.948 1.00 0.00 C ATOM 536 ND1 HIS A 35 4.144 8.256 5.690 1.00 0.00 N ATOM 537 CD2 HIS A 35 2.184 8.576 6.578 1.00 0.00 C ATOM 538 CE1 HIS A 35 4.117 9.486 6.153 1.00 0.00 C ATOM 539 NE2 HIS A 35 2.937 9.708 6.694 1.00 0.00 N ATOM 0 H HIS A 35 1.904 4.014 4.290 1.00 0.00 H new ATOM 0 HA HIS A 35 1.424 6.915 3.896 1.00 0.00 H new ATOM 0 HB2 HIS A 35 1.835 5.859 6.250 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.480 5.617 5.697 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.935 7.820 5.216 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.171 8.447 6.929 1.00 0.00 H new ATOM 0 HE1 HIS A 35 4.928 10.197 6.099 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.636 10.581 7.128 1.00 0.00 H new ATOM 548 N VAL A 36 3.658 7.179 2.691 1.00 0.00 N ATOM 549 CA VAL A 36 4.829 7.202 1.848 1.00 0.00 C ATOM 550 C VAL A 36 6.097 7.252 2.668 1.00 0.00 C ATOM 551 O VAL A 36 6.105 7.762 3.810 1.00 0.00 O ATOM 552 CB VAL A 36 4.839 8.323 0.791 1.00 0.00 C ATOM 553 CG1 VAL A 36 3.797 8.064 -0.271 1.00 0.00 C ATOM 554 CG2 VAL A 36 4.636 9.691 1.427 1.00 0.00 C ATOM 0 H VAL A 36 3.209 8.082 2.842 1.00 0.00 H new ATOM 0 HA VAL A 36 4.786 6.265 1.293 1.00 0.00 H new ATOM 0 HB VAL A 36 5.821 8.323 0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.821 8.867 -1.008 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.007 7.114 -0.763 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.810 8.023 0.190 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.649 10.458 0.652 1.00 0.00 H new ATOM 0 HG22 VAL A 36 3.677 9.713 1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.437 9.883 2.141 1.00 0.00 H new ATOM 564 N SER A 37 7.117 6.628 2.140 1.00 0.00 N ATOM 565 CA SER A 37 8.436 6.624 2.719 1.00 0.00 C ATOM 566 C SER A 37 9.011 8.030 2.708 1.00 0.00 C ATOM 567 O SER A 37 8.504 8.924 1.994 1.00 0.00 O ATOM 568 CB SER A 37 9.365 5.691 1.939 1.00 0.00 C ATOM 569 OG SER A 37 9.500 6.124 0.593 1.00 0.00 O ATOM 0 H SER A 37 7.052 6.095 1.273 1.00 0.00 H new ATOM 0 HA SER A 37 8.358 6.268 3.746 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.344 5.663 2.417 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.970 4.675 1.961 1.00 0.00 H new ATOM 0 HG SER A 37 8.796 5.717 0.046 1.00 0.00 H new ATOM 575 N GLY A 38 10.042 8.235 3.513 1.00 0.00 N ATOM 576 CA GLY A 38 10.736 9.508 3.569 1.00 0.00 C ATOM 577 C GLY A 38 11.214 10.010 2.198 1.00 0.00 C ATOM 578 O GLY A 38 11.523 11.181 2.060 1.00 0.00 O ATOM 0 H GLY A 38 10.418 7.526 4.142 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.074 10.254 4.009 1.00 0.00 H new ATOM 0 HA3 GLY A 38 11.596 9.414 4.232 1.00 0.00 H new ATOM 582 N LYS A 39 11.227 9.128 1.173 1.00 0.00 N ATOM 583 CA LYS A 39 11.640 9.533 -0.164 1.00 0.00 C ATOM 584 C LYS A 39 10.686 10.601 -0.681 1.00 0.00 C ATOM 585 O LYS A 39 11.107 11.662 -1.121 1.00 0.00 O ATOM 586 CB LYS A 39 11.590 8.346 -1.133 1.00 0.00 C ATOM 587 CG LYS A 39 12.423 7.139 -0.745 1.00 0.00 C ATOM 588 CD LYS A 39 12.241 6.035 -1.775 1.00 0.00 C ATOM 589 CE LYS A 39 12.965 4.760 -1.389 1.00 0.00 C ATOM 590 NZ LYS A 39 12.753 3.694 -2.404 1.00 0.00 N ATOM 0 H LYS A 39 10.958 8.148 1.257 1.00 0.00 H new ATOM 0 HA LYS A 39 12.660 9.913 -0.106 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.552 8.029 -1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.917 8.689 -2.114 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.475 7.418 -0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.125 6.782 0.241 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.178 5.824 -1.894 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.608 6.380 -2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 39 14.031 4.961 -1.286 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.610 4.417 -0.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.838 2.762 -1.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.804 3.793 -2.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.469 3.781 -3.154 1.00 0.00 H new ATOM 604 N ILE A 40 9.401 10.316 -0.536 1.00 0.00 N ATOM 605 CA ILE A 40 8.332 11.158 -1.055 1.00 0.00 C ATOM 606 C ILE A 40 7.916 12.206 -0.010 1.00 0.00 C ATOM 607 O ILE A 40 7.329 13.236 -0.331 1.00 0.00 O ATOM 608 CB ILE A 40 7.117 10.267 -1.470 1.00 0.00 C ATOM 609 CG1 ILE A 40 7.558 9.236 -2.528 1.00 0.00 C ATOM 610 CG2 ILE A 40 5.939 11.103 -1.981 1.00 0.00 C ATOM 611 CD1 ILE A 40 6.471 8.276 -2.968 1.00 0.00 C ATOM 0 H ILE A 40 9.066 9.484 -0.049 1.00 0.00 H new ATOM 0 HA ILE A 40 8.691 11.691 -1.935 1.00 0.00 H new ATOM 0 HB ILE A 40 6.770 9.740 -0.581 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.929 9.770 -3.403 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.393 8.660 -2.129 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.117 10.443 -2.258 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.609 11.784 -1.197 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.252 11.678 -2.853 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.872 7.588 -3.713 1.00 0.00 H new ATOM 0 HD12 ILE A 40 6.114 7.711 -2.107 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.643 8.837 -3.401 1.00 0.00 H new ATOM 623 N ARG A 41 8.234 11.942 1.242 1.00 0.00 N ATOM 624 CA ARG A 41 7.925 12.894 2.285 1.00 0.00 C ATOM 625 C ARG A 41 8.899 14.086 2.180 1.00 0.00 C ATOM 626 O ARG A 41 8.497 15.249 2.337 1.00 0.00 O ATOM 627 CB ARG A 41 7.977 12.210 3.693 1.00 0.00 C ATOM 628 CG ARG A 41 7.505 13.082 4.882 1.00 0.00 C ATOM 629 CD ARG A 41 8.520 14.158 5.256 1.00 0.00 C ATOM 630 NE ARG A 41 7.978 15.181 6.159 1.00 0.00 N ATOM 631 CZ ARG A 41 7.887 16.494 5.839 1.00 0.00 C ATOM 632 NH1 ARG A 41 8.117 16.900 4.575 1.00 0.00 N ATOM 633 NH2 ARG A 41 7.518 17.389 6.769 1.00 0.00 N ATOM 0 H ARG A 41 8.699 11.090 1.557 1.00 0.00 H new ATOM 0 HA ARG A 41 6.909 13.267 2.158 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.364 11.309 3.662 1.00 0.00 H new ATOM 0 HB3 ARG A 41 9.002 11.892 3.884 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.556 13.555 4.628 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.322 12.444 5.746 1.00 0.00 H new ATOM 0 HD2 ARG A 41 9.381 13.686 5.729 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.880 14.640 4.347 1.00 0.00 H new ATOM 0 HE ARG A 41 7.652 14.886 7.079 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.360 16.218 3.857 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.048 17.889 4.337 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.306 17.081 7.718 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.450 18.377 6.527 1.00 0.00 H new ATOM 647 N MET A 42 10.176 13.788 2.004 1.00 0.00 N ATOM 648 CA MET A 42 11.188 14.825 1.841 1.00 0.00 C ATOM 649 C MET A 42 11.134 15.436 0.452 1.00 0.00 C ATOM 650 O MET A 42 11.171 16.652 0.301 1.00 0.00 O ATOM 651 CB MET A 42 12.603 14.313 2.164 1.00 0.00 C ATOM 652 CG MET A 42 12.935 14.182 3.658 1.00 0.00 C ATOM 653 SD MET A 42 11.849 13.063 4.585 1.00 0.00 S ATOM 654 CE MET A 42 12.594 13.152 6.213 1.00 0.00 C ATOM 0 H MET A 42 10.539 12.835 1.970 1.00 0.00 H new ATOM 0 HA MET A 42 10.957 15.607 2.564 1.00 0.00 H new ATOM 0 HB2 MET A 42 12.734 13.338 1.694 1.00 0.00 H new ATOM 0 HB3 MET A 42 13.327 14.987 1.707 1.00 0.00 H new ATOM 0 HG2 MET A 42 13.963 13.833 3.758 1.00 0.00 H new ATOM 0 HG3 MET A 42 12.888 15.171 4.114 1.00 0.00 H new ATOM 0 HE1 MET A 42 12.039 12.516 6.902 1.00 0.00 H new ATOM 0 HE2 MET A 42 13.628 12.813 6.159 1.00 0.00 H new ATOM 0 HE3 MET A 42 12.568 14.182 6.569 1.00 0.00 H new ATOM 664 N ASN A 43 11.028 14.596 -0.553 1.00 0.00 N ATOM 665 CA ASN A 43 10.964 15.064 -1.924 1.00 0.00 C ATOM 666 C ASN A 43 9.564 14.880 -2.385 1.00 0.00 C ATOM 667 O ASN A 43 9.124 13.749 -2.566 1.00 0.00 O ATOM 668 CB ASN A 43 11.894 14.271 -2.858 1.00 0.00 C ATOM 669 CG ASN A 43 13.342 14.248 -2.416 1.00 0.00 C ATOM 670 OD1 ASN A 43 14.130 15.115 -2.767 1.00 0.00 O ATOM 671 ND2 ASN A 43 13.706 13.236 -1.661 1.00 0.00 N ATOM 0 H ASN A 43 10.984 13.582 -0.449 1.00 0.00 H new ATOM 0 HA ASN A 43 11.282 16.106 -1.954 1.00 0.00 H new ATOM 0 HB2 ASN A 43 11.531 13.246 -2.930 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.838 14.700 -3.859 1.00 0.00 H new ATOM 0 HD21 ASN A 43 14.673 13.155 -1.348 1.00 0.00 H new ATOM 0 HD22 ASN A 43 13.021 12.531 -1.388 1.00 0.00 H new ATOM 761 N LEU A 48 -0.845 10.463 -7.788 1.00 0.00 N ATOM 762 CA LEU A 48 -2.162 10.785 -8.258 1.00 0.00 C ATOM 763 C LEU A 48 -3.075 9.600 -8.220 1.00 0.00 C ATOM 764 O LEU A 48 -2.633 8.478 -8.407 1.00 0.00 O ATOM 765 CB LEU A 48 -2.181 11.438 -9.648 1.00 0.00 C ATOM 766 CG LEU A 48 -1.923 12.945 -9.684 1.00 0.00 C ATOM 767 CD1 LEU A 48 -0.472 13.289 -9.372 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.355 13.542 -11.010 1.00 0.00 C ATOM 0 HA LEU A 48 -2.536 11.533 -7.559 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.432 10.946 -10.269 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.151 11.244 -10.105 1.00 0.00 H new ATOM 0 HG LEU A 48 -2.531 13.391 -8.897 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.338 14.370 -9.410 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.218 12.926 -8.376 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.180 12.817 -10.107 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.160 14.614 -11.007 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.795 13.074 -11.820 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.421 13.368 -11.158 1.00 0.00 H new ATOM 780 N PRO A 49 -4.340 9.810 -7.830 1.00 0.00 N ATOM 781 CA PRO A 49 -5.344 8.758 -7.878 1.00 0.00 C ATOM 782 C PRO A 49 -5.342 8.091 -9.262 1.00 0.00 C ATOM 783 O PRO A 49 -5.475 8.762 -10.290 1.00 0.00 O ATOM 784 CB PRO A 49 -6.643 9.524 -7.643 1.00 0.00 C ATOM 785 CG PRO A 49 -6.225 10.669 -6.790 1.00 0.00 C ATOM 786 CD PRO A 49 -4.901 11.083 -7.338 1.00 0.00 C ATOM 0 HA PRO A 49 -5.182 7.958 -7.156 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -7.084 9.863 -8.581 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -7.389 8.905 -7.145 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -6.947 11.484 -6.839 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -6.147 10.376 -5.743 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -5.005 11.815 -8.138 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -4.270 11.535 -6.573 1.00 0.00 H new ATOM 794 N GLY A 50 -5.199 6.793 -9.267 1.00 0.00 N ATOM 795 CA GLY A 50 -5.052 6.053 -10.487 1.00 0.00 C ATOM 796 C GLY A 50 -3.629 5.540 -10.663 1.00 0.00 C ATOM 797 O GLY A 50 -3.375 4.706 -11.531 1.00 0.00 O ATOM 0 H GLY A 50 -5.181 6.220 -8.423 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.745 5.212 -10.489 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -5.318 6.687 -11.332 1.00 0.00 H new ATOM 801 N ASP A 51 -2.704 6.034 -9.837 1.00 0.00 N ATOM 802 CA ASP A 51 -1.318 5.542 -9.848 1.00 0.00 C ATOM 803 C ASP A 51 -1.218 4.182 -9.213 1.00 0.00 C ATOM 804 O ASP A 51 -2.012 3.822 -8.322 1.00 0.00 O ATOM 805 CB ASP A 51 -0.326 6.462 -9.104 1.00 0.00 C ATOM 806 CG ASP A 51 0.340 7.525 -9.950 1.00 0.00 C ATOM 807 OD1 ASP A 51 1.084 7.172 -10.894 1.00 0.00 O ATOM 808 OD2 ASP A 51 0.228 8.735 -9.614 1.00 0.00 O ATOM 0 H ASP A 51 -2.885 6.770 -9.154 1.00 0.00 H new ATOM 0 HA ASP A 51 -1.048 5.512 -10.904 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.856 6.952 -8.287 1.00 0.00 H new ATOM 0 HB3 ASP A 51 0.450 5.842 -8.654 1.00 0.00 H new ATOM 813 N LYS A 52 -0.235 3.448 -9.639 1.00 0.00 N ATOM 814 CA LYS A 52 0.073 2.160 -9.097 1.00 0.00 C ATOM 815 C LYS A 52 1.351 2.291 -8.291 1.00 0.00 C ATOM 816 O LYS A 52 2.348 2.846 -8.772 1.00 0.00 O ATOM 817 CB LYS A 52 0.233 1.141 -10.229 1.00 0.00 C ATOM 818 CG LYS A 52 0.656 -0.247 -9.789 1.00 0.00 C ATOM 819 CD LYS A 52 0.635 -1.213 -10.960 1.00 0.00 C ATOM 820 CE LYS A 52 1.427 -2.464 -10.653 1.00 0.00 C ATOM 821 NZ LYS A 52 2.870 -2.174 -10.591 1.00 0.00 N ATOM 0 H LYS A 52 0.390 3.736 -10.392 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.732 1.807 -8.452 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.714 1.063 -10.764 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.969 1.521 -10.938 1.00 0.00 H new ATOM 0 HG2 LYS A 52 1.658 -0.208 -9.361 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -0.012 -0.604 -9.005 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.395 -1.481 -11.195 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.048 -0.726 -11.844 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.096 -2.884 -9.703 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.236 -3.216 -11.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.388 -3.042 -10.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.194 -1.827 -11.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 3.048 -1.448 -9.867 1.00 0.00 H new ATOM 835 N VAL A 53 1.318 1.843 -7.070 1.00 0.00 N ATOM 836 CA VAL A 53 2.469 1.948 -6.205 1.00 0.00 C ATOM 837 C VAL A 53 2.742 0.632 -5.529 1.00 0.00 C ATOM 838 O VAL A 53 1.843 -0.216 -5.411 1.00 0.00 O ATOM 839 CB VAL A 53 2.324 3.065 -5.119 1.00 0.00 C ATOM 840 CG1 VAL A 53 2.245 4.453 -5.749 1.00 0.00 C ATOM 841 CG2 VAL A 53 1.104 2.817 -4.235 1.00 0.00 C ATOM 0 H VAL A 53 0.505 1.398 -6.644 1.00 0.00 H new ATOM 0 HA VAL A 53 3.305 2.224 -6.847 1.00 0.00 H new ATOM 0 HB VAL A 53 3.218 3.026 -4.497 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.145 5.203 -4.965 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.153 4.645 -6.321 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.381 4.503 -6.412 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.028 3.608 -3.489 1.00 0.00 H new ATOM 0 HG22 VAL A 53 0.204 2.810 -4.850 1.00 0.00 H new ATOM 0 HG23 VAL A 53 1.208 1.855 -3.733 1.00 0.00 H new ATOM 851 N THR A 54 3.954 0.470 -5.090 1.00 0.00 N ATOM 852 CA THR A 54 4.367 -0.709 -4.417 1.00 0.00 C ATOM 853 C THR A 54 4.266 -0.454 -2.913 1.00 0.00 C ATOM 854 O THR A 54 4.876 0.506 -2.390 1.00 0.00 O ATOM 855 CB THR A 54 5.822 -1.021 -4.794 1.00 0.00 C ATOM 856 OG1 THR A 54 5.984 -0.871 -6.221 1.00 0.00 O ATOM 857 CG2 THR A 54 6.194 -2.443 -4.393 1.00 0.00 C ATOM 0 H THR A 54 4.690 1.169 -5.195 1.00 0.00 H new ATOM 0 HA THR A 54 3.739 -1.554 -4.698 1.00 0.00 H new ATOM 0 HB THR A 54 6.476 -0.329 -4.264 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.271 -1.358 -6.684 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.229 -2.640 -4.671 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.079 -2.559 -3.315 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.540 -3.148 -4.906 1.00 0.00 H new ATOM 865 N VAL A 55 3.467 -1.255 -2.241 1.00 0.00 N ATOM 866 CA VAL A 55 3.276 -1.106 -0.826 1.00 0.00 C ATOM 867 C VAL A 55 3.905 -2.286 -0.089 1.00 0.00 C ATOM 868 O VAL A 55 3.615 -3.449 -0.399 1.00 0.00 O ATOM 869 CB VAL A 55 1.745 -0.949 -0.432 1.00 0.00 C ATOM 870 CG1 VAL A 55 0.896 -2.200 -0.715 1.00 0.00 C ATOM 871 CG2 VAL A 55 1.605 -0.543 1.011 1.00 0.00 C ATOM 0 H VAL A 55 2.939 -2.019 -2.661 1.00 0.00 H new ATOM 0 HA VAL A 55 3.772 -0.184 -0.524 1.00 0.00 H new ATOM 0 HB VAL A 55 1.354 -0.162 -1.077 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.136 -2.014 -0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.932 -2.431 -1.780 1.00 0.00 H new ATOM 0 HG13 VAL A 55 1.290 -3.043 -0.147 1.00 0.00 H new ATOM 0 HG21 VAL A 55 0.549 -0.441 1.259 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.056 -1.304 1.648 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.109 0.410 1.171 1.00 0.00 H new ATOM 881 N GLU A 56 4.789 -2.014 0.829 1.00 0.00 N ATOM 882 CA GLU A 56 5.335 -3.079 1.610 1.00 0.00 C ATOM 883 C GLU A 56 4.581 -3.166 2.917 1.00 0.00 C ATOM 884 O GLU A 56 4.332 -2.150 3.589 1.00 0.00 O ATOM 885 CB GLU A 56 6.878 -3.025 1.811 1.00 0.00 C ATOM 886 CG GLU A 56 7.444 -1.894 2.676 1.00 0.00 C ATOM 887 CD GLU A 56 7.403 -0.520 2.049 1.00 0.00 C ATOM 888 OE1 GLU A 56 7.089 -0.392 0.856 1.00 0.00 O ATOM 889 OE2 GLU A 56 7.742 0.451 2.760 1.00 0.00 O ATOM 0 H GLU A 56 5.139 -1.082 1.050 1.00 0.00 H new ATOM 0 HA GLU A 56 5.195 -3.998 1.041 1.00 0.00 H new ATOM 0 HB2 GLU A 56 7.193 -3.972 2.249 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.342 -2.959 0.827 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.890 -1.864 3.614 1.00 0.00 H new ATOM 0 HG3 GLU A 56 8.478 -2.131 2.924 1.00 0.00 H new ATOM 896 N MET A 57 4.157 -4.350 3.237 1.00 0.00 N ATOM 897 CA MET A 57 3.337 -4.599 4.395 1.00 0.00 C ATOM 898 C MET A 57 3.538 -5.985 4.916 1.00 0.00 C ATOM 899 O MET A 57 3.960 -6.878 4.192 1.00 0.00 O ATOM 900 CB MET A 57 1.850 -4.355 4.114 1.00 0.00 C ATOM 901 CG MET A 57 1.340 -4.893 2.793 1.00 0.00 C ATOM 902 SD MET A 57 -0.458 -4.878 2.701 1.00 0.00 S ATOM 903 CE MET A 57 -0.833 -3.247 3.321 1.00 0.00 C ATOM 0 H MET A 57 4.371 -5.188 2.696 1.00 0.00 H new ATOM 0 HA MET A 57 3.655 -3.888 5.157 1.00 0.00 H new ATOM 0 HB2 MET A 57 1.268 -4.804 4.919 1.00 0.00 H new ATOM 0 HB3 MET A 57 1.663 -3.282 4.146 1.00 0.00 H new ATOM 0 HG2 MET A 57 1.749 -4.296 1.978 1.00 0.00 H new ATOM 0 HG3 MET A 57 1.701 -5.912 2.654 1.00 0.00 H new ATOM 0 HE1 MET A 57 -1.820 -2.943 2.972 1.00 0.00 H new ATOM 0 HE2 MET A 57 -0.821 -3.260 4.411 1.00 0.00 H new ATOM 0 HE3 MET A 57 -0.087 -2.540 2.959 1.00 0.00 H new ATOM 913 N SER A 58 3.274 -6.161 6.166 1.00 0.00 N ATOM 914 CA SER A 58 3.413 -7.445 6.776 1.00 0.00 C ATOM 915 C SER A 58 2.080 -8.196 6.703 1.00 0.00 C ATOM 916 O SER A 58 1.021 -7.584 6.829 1.00 0.00 O ATOM 917 CB SER A 58 3.887 -7.278 8.219 1.00 0.00 C ATOM 918 OG SER A 58 5.152 -6.639 8.244 1.00 0.00 O ATOM 0 H SER A 58 2.957 -5.423 6.795 1.00 0.00 H new ATOM 0 HA SER A 58 4.160 -8.033 6.243 1.00 0.00 H new ATOM 0 HB2 SER A 58 3.162 -6.690 8.782 1.00 0.00 H new ATOM 0 HB3 SER A 58 3.953 -8.252 8.704 1.00 0.00 H new ATOM 0 HG SER A 58 5.447 -6.534 9.173 1.00 0.00 H new ATOM 924 N PRO A 59 2.116 -9.539 6.503 1.00 0.00 N ATOM 925 CA PRO A 59 0.899 -10.383 6.393 1.00 0.00 C ATOM 926 C PRO A 59 0.098 -10.421 7.695 1.00 0.00 C ATOM 927 O PRO A 59 -1.029 -10.872 7.730 1.00 0.00 O ATOM 928 CB PRO A 59 1.453 -11.778 6.064 1.00 0.00 C ATOM 929 CG PRO A 59 2.867 -11.754 6.532 1.00 0.00 C ATOM 930 CD PRO A 59 3.344 -10.345 6.348 1.00 0.00 C ATOM 0 HA PRO A 59 0.207 -9.999 5.643 1.00 0.00 H new ATOM 0 HB2 PRO A 59 0.883 -12.558 6.570 1.00 0.00 H new ATOM 0 HB3 PRO A 59 1.395 -11.983 4.995 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.936 -12.055 7.577 1.00 0.00 H new ATOM 0 HG3 PRO A 59 3.479 -12.450 5.958 1.00 0.00 H new ATOM 0 HD2 PRO A 59 4.096 -10.076 7.090 1.00 0.00 H new ATOM 0 HD3 PRO A 59 3.797 -10.200 5.367 1.00 0.00 H new ATOM 938 N TYR A 60 0.724 -9.953 8.757 1.00 0.00 N ATOM 939 CA TYR A 60 0.102 -9.884 10.066 1.00 0.00 C ATOM 940 C TYR A 60 -0.801 -8.636 10.152 1.00 0.00 C ATOM 941 O TYR A 60 -1.569 -8.476 11.090 1.00 0.00 O ATOM 942 CB TYR A 60 1.207 -9.860 11.150 1.00 0.00 C ATOM 943 CG TYR A 60 0.713 -9.912 12.590 1.00 0.00 C ATOM 944 CD1 TYR A 60 0.247 -11.100 13.140 1.00 0.00 C ATOM 945 CD2 TYR A 60 0.732 -8.779 13.398 1.00 0.00 C ATOM 946 CE1 TYR A 60 -0.190 -11.157 14.450 1.00 0.00 C ATOM 947 CE2 TYR A 60 0.295 -8.828 14.708 1.00 0.00 C ATOM 948 CZ TYR A 60 -0.164 -10.019 15.229 1.00 0.00 C ATOM 949 OH TYR A 60 -0.596 -10.075 16.537 1.00 0.00 O ATOM 0 H TYR A 60 1.684 -9.608 8.737 1.00 0.00 H new ATOM 0 HA TYR A 60 -0.526 -10.760 10.231 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.875 -10.705 10.982 1.00 0.00 H new ATOM 0 HB3 TYR A 60 1.800 -8.955 11.020 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.226 -11.994 12.534 1.00 0.00 H new ATOM 0 HD2 TYR A 60 1.095 -7.845 12.994 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.550 -12.088 14.862 1.00 0.00 H new ATOM 0 HE2 TYR A 60 0.313 -7.938 15.320 1.00 0.00 H new ATOM 0 HH TYR A 60 -0.512 -9.189 16.948 1.00 0.00 H new ATOM 959 N ASP A 61 -0.701 -7.772 9.154 1.00 0.00 N ATOM 960 CA ASP A 61 -1.492 -6.550 9.122 1.00 0.00 C ATOM 961 C ASP A 61 -2.304 -6.517 7.838 1.00 0.00 C ATOM 962 O ASP A 61 -3.520 -6.680 7.848 1.00 0.00 O ATOM 963 CB ASP A 61 -0.585 -5.308 9.167 1.00 0.00 C ATOM 964 CG ASP A 61 -1.374 -4.053 9.358 1.00 0.00 C ATOM 965 OD1 ASP A 61 -1.899 -3.533 8.383 1.00 0.00 O ATOM 966 OD2 ASP A 61 -1.478 -3.567 10.489 1.00 0.00 O ATOM 0 H ASP A 61 -0.080 -7.894 8.354 1.00 0.00 H new ATOM 0 HA ASP A 61 -2.148 -6.539 9.992 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.135 -5.412 9.979 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.014 -5.241 8.241 1.00 0.00 H new ATOM 971 N LEU A 62 -1.581 -6.309 6.734 1.00 0.00 N ATOM 972 CA LEU A 62 -2.101 -6.265 5.359 1.00 0.00 C ATOM 973 C LEU A 62 -3.160 -5.155 5.146 1.00 0.00 C ATOM 974 O LEU A 62 -3.864 -5.145 4.131 1.00 0.00 O ATOM 975 CB LEU A 62 -2.661 -7.628 4.937 1.00 0.00 C ATOM 976 CG LEU A 62 -2.399 -8.031 3.480 1.00 0.00 C ATOM 977 CD1 LEU A 62 -0.932 -8.400 3.297 1.00 0.00 C ATOM 978 CD2 LEU A 62 -3.305 -9.174 3.060 1.00 0.00 C ATOM 0 H LEU A 62 -0.573 -6.160 6.773 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.252 -6.018 4.722 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.237 -8.392 5.588 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.738 -7.626 5.107 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.626 -7.180 2.838 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.755 -8.685 2.260 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.307 -7.543 3.550 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.683 -9.236 3.950 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.099 -9.440 2.023 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.122 -10.037 3.699 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -4.346 -8.867 3.155 1.00 0.00 H new ATOM 990 N THR A 63 -3.275 -4.222 6.063 1.00 0.00 N ATOM 991 CA THR A 63 -4.201 -3.151 5.866 1.00 0.00 C ATOM 992 C THR A 63 -3.537 -1.768 6.051 1.00 0.00 C ATOM 993 O THR A 63 -4.158 -0.713 5.790 1.00 0.00 O ATOM 994 CB THR A 63 -5.524 -3.339 6.686 1.00 0.00 C ATOM 995 OG1 THR A 63 -6.458 -2.274 6.418 1.00 0.00 O ATOM 996 CG2 THR A 63 -5.263 -3.438 8.177 1.00 0.00 C ATOM 0 H THR A 63 -2.746 -4.189 6.934 1.00 0.00 H new ATOM 0 HA THR A 63 -4.513 -3.186 4.822 1.00 0.00 H new ATOM 0 HB THR A 63 -5.962 -4.283 6.360 1.00 0.00 H new ATOM 0 HG1 THR A 63 -5.972 -1.486 6.095 1.00 0.00 H new ATOM 0 HG21 THR A 63 -6.208 -3.567 8.704 1.00 0.00 H new ATOM 0 HG22 THR A 63 -4.616 -4.292 8.377 1.00 0.00 H new ATOM 0 HG23 THR A 63 -4.777 -2.526 8.523 1.00 0.00 H new ATOM 1004 N ARG A 64 -2.303 -1.779 6.518 1.00 0.00 N ATOM 1005 CA ARG A 64 -1.455 -0.617 6.633 1.00 0.00 C ATOM 1006 C ARG A 64 -0.149 -0.945 5.964 1.00 0.00 C ATOM 1007 O ARG A 64 0.357 -2.056 6.108 1.00 0.00 O ATOM 1008 CB ARG A 64 -1.171 -0.219 8.103 1.00 0.00 C ATOM 1009 CG ARG A 64 -2.257 0.592 8.820 1.00 0.00 C ATOM 1010 CD ARG A 64 -3.521 -0.201 9.106 1.00 0.00 C ATOM 1011 NE ARG A 64 -3.266 -1.357 9.975 1.00 0.00 N ATOM 1012 CZ ARG A 64 -3.980 -1.714 11.049 1.00 0.00 C ATOM 1013 NH1 ARG A 64 -5.055 -1.004 11.428 1.00 0.00 N ATOM 1014 NH2 ARG A 64 -3.615 -2.783 11.732 1.00 0.00 N ATOM 0 H ARG A 64 -1.850 -2.634 6.839 1.00 0.00 H new ATOM 0 HA ARG A 64 -1.965 0.226 6.167 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -0.995 -1.131 8.674 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -0.245 0.356 8.127 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -1.855 0.970 9.760 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -2.512 1.459 8.211 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -4.257 0.450 9.577 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -3.953 -0.544 8.166 1.00 0.00 H new ATOM 0 HE ARG A 64 -2.467 -1.945 9.737 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -5.336 -0.181 10.895 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -5.590 -1.288 12.249 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -2.800 -3.322 11.438 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -4.148 -3.070 12.553 1.00 0.00 H new ATOM 1028 N GLY A 65 0.382 -0.024 5.224 1.00 0.00 N ATOM 1029 CA GLY A 65 1.616 -0.278 4.538 1.00 0.00 C ATOM 1030 C GLY A 65 2.366 0.991 4.278 1.00 0.00 C ATOM 1031 O GLY A 65 1.996 2.060 4.797 1.00 0.00 O ATOM 0 H GLY A 65 -0.013 0.905 5.078 1.00 0.00 H new ATOM 0 HA2 GLY A 65 2.233 -0.952 5.133 1.00 0.00 H new ATOM 0 HA3 GLY A 65 1.412 -0.782 3.593 1.00 0.00 H new ATOM 1035 N ARG A 66 3.387 0.909 3.479 1.00 0.00 N ATOM 1036 CA ARG A 66 4.165 2.055 3.150 1.00 0.00 C ATOM 1037 C ARG A 66 4.515 2.000 1.676 1.00 0.00 C ATOM 1038 O ARG A 66 4.519 0.936 1.094 1.00 0.00 O ATOM 1039 CB ARG A 66 5.433 2.077 3.979 1.00 0.00 C ATOM 1040 CG ARG A 66 6.271 3.327 3.797 1.00 0.00 C ATOM 1041 CD ARG A 66 7.679 3.113 4.268 1.00 0.00 C ATOM 1042 NE ARG A 66 7.762 2.730 5.701 1.00 0.00 N ATOM 1043 CZ ARG A 66 8.158 1.512 6.144 1.00 0.00 C ATOM 1044 NH1 ARG A 66 8.325 0.508 5.289 1.00 0.00 N ATOM 1045 NH2 ARG A 66 8.322 1.297 7.459 1.00 0.00 N ATOM 0 H ARG A 66 3.701 0.044 3.039 1.00 0.00 H new ATOM 0 HA ARG A 66 3.595 2.959 3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.167 1.981 5.032 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.037 1.207 3.722 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.277 3.614 2.745 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.822 4.152 4.350 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.144 2.335 3.663 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.252 4.026 4.108 1.00 0.00 H new ATOM 0 HE ARG A 66 7.504 3.430 6.397 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.155 0.652 4.294 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.623 -0.407 5.628 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.149 2.050 8.124 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.620 0.380 7.793 1.00 0.00 H new ATOM 1059 N ILE A 67 4.710 3.149 1.078 1.00 0.00 N ATOM 1060 CA ILE A 67 5.128 3.233 -0.299 1.00 0.00 C ATOM 1061 C ILE A 67 6.620 3.434 -0.405 1.00 0.00 C ATOM 1062 O ILE A 67 7.174 4.475 0.051 1.00 0.00 O ATOM 1063 CB ILE A 67 4.395 4.353 -1.099 1.00 0.00 C ATOM 1064 CG1 ILE A 67 2.954 3.978 -1.371 1.00 0.00 C ATOM 1065 CG2 ILE A 67 5.108 4.684 -2.403 1.00 0.00 C ATOM 1066 CD1 ILE A 67 2.039 4.074 -0.180 1.00 0.00 C ATOM 0 H ILE A 67 4.583 4.053 1.533 1.00 0.00 H new ATOM 0 HA ILE A 67 4.853 2.278 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 67 4.411 5.246 -0.475 1.00 0.00 H new ATOM 0 HG12 ILE A 67 2.568 4.624 -2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 67 2.925 2.957 -1.752 1.00 0.00 H new ATOM 0 HG21 ILE A 67 4.562 5.469 -2.927 1.00 0.00 H new ATOM 0 HG22 ILE A 67 6.120 5.027 -2.187 1.00 0.00 H new ATOM 0 HG23 ILE A 67 5.153 3.793 -3.029 1.00 0.00 H new ATOM 0 HD11 ILE A 67 1.029 3.786 -0.473 1.00 0.00 H new ATOM 0 HD12 ILE A 67 2.393 3.407 0.606 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.031 5.099 0.191 1.00 0.00 H new ATOM 1078 N THR A 68 7.266 2.478 -0.978 1.00 0.00 N ATOM 1079 CA THR A 68 8.668 2.577 -1.242 1.00 0.00 C ATOM 1080 C THR A 68 8.969 3.062 -2.655 1.00 0.00 C ATOM 1081 O THR A 68 10.072 3.615 -2.905 1.00 0.00 O ATOM 1082 CB THR A 68 9.371 1.254 -0.991 1.00 0.00 C ATOM 1083 OG1 THR A 68 8.493 0.174 -1.322 1.00 0.00 O ATOM 1084 CG2 THR A 68 9.832 1.164 0.437 1.00 0.00 C ATOM 0 H THR A 68 6.840 1.602 -1.279 1.00 0.00 H new ATOM 0 HA THR A 68 9.053 3.324 -0.548 1.00 0.00 H new ATOM 0 HB THR A 68 10.255 1.190 -1.626 1.00 0.00 H new ATOM 0 HG1 THR A 68 8.237 -0.301 -0.504 1.00 0.00 H new ATOM 0 HG21 THR A 68 10.333 0.210 0.598 1.00 0.00 H new ATOM 0 HG22 THR A 68 10.526 1.978 0.647 1.00 0.00 H new ATOM 0 HG23 THR A 68 8.972 1.239 1.102 1.00 0.00 H new ATOM 1092 N TYR A 69 8.026 2.881 -3.572 1.00 0.00 N ATOM 1093 CA TYR A 69 8.222 3.266 -4.953 1.00 0.00 C ATOM 1094 C TYR A 69 6.878 3.319 -5.676 1.00 0.00 C ATOM 1095 O TYR A 69 5.892 2.742 -5.206 1.00 0.00 O ATOM 1096 CB TYR A 69 9.121 2.219 -5.617 1.00 0.00 C ATOM 1097 CG TYR A 69 9.622 2.572 -7.010 1.00 0.00 C ATOM 1098 CD1 TYR A 69 10.397 3.707 -7.227 1.00 0.00 C ATOM 1099 CD2 TYR A 69 9.334 1.762 -8.097 1.00 0.00 C ATOM 1100 CE1 TYR A 69 10.861 4.024 -8.492 1.00 0.00 C ATOM 1101 CE2 TYR A 69 9.795 2.072 -9.363 1.00 0.00 C ATOM 1102 CZ TYR A 69 10.556 3.202 -9.556 1.00 0.00 C ATOM 1103 OH TYR A 69 11.011 3.510 -10.820 1.00 0.00 O ATOM 0 H TYR A 69 7.115 2.467 -3.376 1.00 0.00 H new ATOM 0 HA TYR A 69 8.684 4.252 -5.004 1.00 0.00 H new ATOM 0 HB2 TYR A 69 9.983 2.046 -4.973 1.00 0.00 H new ATOM 0 HB3 TYR A 69 8.572 1.279 -5.675 1.00 0.00 H new ATOM 0 HD1 TYR A 69 10.640 4.351 -6.395 1.00 0.00 H new ATOM 0 HD2 TYR A 69 8.739 0.873 -7.953 1.00 0.00 H new ATOM 0 HE1 TYR A 69 11.459 4.910 -8.645 1.00 0.00 H new ATOM 0 HE2 TYR A 69 9.559 1.429 -10.198 1.00 0.00 H new ATOM 0 HH TYR A 69 10.707 2.826 -11.453 1.00 0.00 H new ATOM 1113 N ARG A 70 6.835 4.028 -6.791 1.00 0.00 N ATOM 1114 CA ARG A 70 5.658 4.052 -7.616 1.00 0.00 C ATOM 1115 C ARG A 70 5.987 3.219 -8.855 1.00 0.00 C ATOM 1116 O ARG A 70 6.801 3.603 -9.698 1.00 0.00 O ATOM 1117 CB ARG A 70 5.260 5.516 -7.956 1.00 0.00 C ATOM 1118 CG ARG A 70 6.197 6.269 -8.929 1.00 0.00 C ATOM 1119 CD ARG A 70 6.234 7.808 -8.773 1.00 0.00 C ATOM 1120 NE ARG A 70 4.931 8.539 -8.683 1.00 0.00 N ATOM 1121 CZ ARG A 70 3.789 8.386 -9.414 1.00 0.00 C ATOM 1122 NH1 ARG A 70 3.637 7.412 -10.303 1.00 0.00 N ATOM 1123 NH2 ARG A 70 2.806 9.258 -9.246 1.00 0.00 N ATOM 0 H ARG A 70 7.609 4.594 -7.140 1.00 0.00 H new ATOM 0 HA ARG A 70 4.791 3.629 -7.109 1.00 0.00 H new ATOM 0 HB2 ARG A 70 4.257 5.508 -8.383 1.00 0.00 H new ATOM 0 HB3 ARG A 70 5.206 6.081 -7.026 1.00 0.00 H new ATOM 0 HG2 ARG A 70 7.209 5.885 -8.799 1.00 0.00 H new ATOM 0 HG3 ARG A 70 5.895 6.033 -9.950 1.00 0.00 H new ATOM 0 HD2 ARG A 70 6.808 8.038 -7.876 1.00 0.00 H new ATOM 0 HD3 ARG A 70 6.787 8.216 -9.619 1.00 0.00 H new ATOM 0 HE ARG A 70 4.890 9.262 -7.965 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.391 6.743 -10.460 1.00 0.00 H new ATOM 0 HH12 ARG A 70 2.767 7.333 -10.829 1.00 0.00 H new ATOM 0 HH21 ARG A 70 2.912 10.024 -8.581 1.00 0.00 H new ATOM 0 HH22 ARG A 70 1.943 9.163 -9.782 1.00 0.00 H new