USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 306 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 MET CE :methyl -152:sc= -0.991 (180deg=-3.18) USER MOD Set 1.2: A 46 CYS SG : rot 60:sc= -0.848 USER MOD Single : A 12 THR OG1 : rot -106:sc= 0.902 USER MOD Single : A 14 GLN : amide:sc= -2.7! C(o=-2.7!,f=-2.4!) USER MOD Single : A 17 MET CE :methyl -159:sc= -0.0852 (180deg=-0.46) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 155:sc= -3.73! USER MOD Single : A 30 ASN : amide:sc= -0.0347 X(o=-0.035,f=-0.11) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 ASN : amide:sc= -2.04! K(o=-2!,f=-0.93) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 CYS SG : rot 39:sc= 0.859 USER MOD Single : A 40 THR OG1 : rot 3:sc= -0.826 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0084 USER MOD Single : A 43 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0128) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HE2:sc= -0.22 X(o=-0.22,f=-0.71) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 8.367 -1.668 -2.975 1.00 0.00 N ATOM 128 CA THR A 12 8.642 -1.924 -4.383 1.00 0.00 C ATOM 129 C THR A 12 7.439 -1.571 -5.252 1.00 0.00 C ATOM 130 O THR A 12 6.294 -1.670 -4.812 1.00 0.00 O ATOM 131 CB THR A 12 9.018 -3.399 -4.623 1.00 0.00 C ATOM 132 OG1 THR A 12 7.946 -4.252 -4.205 1.00 0.00 O ATOM 133 CG2 THR A 12 10.287 -3.763 -3.868 1.00 0.00 C ATOM 0 HA THR A 12 9.485 -1.291 -4.660 1.00 0.00 H new ATOM 0 HB THR A 12 9.197 -3.537 -5.689 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.191 -4.699 -3.368 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.533 -4.809 -4.052 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.107 -3.132 -4.210 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.132 -3.610 -2.800 1.00 0.00 H new ATOM 141 N ALA A 13 7.708 -1.159 -6.486 1.00 0.00 N ATOM 142 CA ALA A 13 6.647 -0.793 -7.417 1.00 0.00 C ATOM 143 C ALA A 13 5.514 -1.813 -7.386 1.00 0.00 C ATOM 144 O ALA A 13 4.339 -1.448 -7.389 1.00 0.00 O ATOM 145 CB ALA A 13 7.204 -0.663 -8.827 1.00 0.00 C ATOM 0 H ALA A 13 8.651 -1.070 -6.865 1.00 0.00 H new ATOM 0 HA ALA A 13 6.242 0.171 -7.108 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.401 -0.389 -9.512 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.974 0.108 -8.844 1.00 0.00 H new ATOM 0 HB3 ALA A 13 7.636 -1.615 -9.137 1.00 0.00 H new ATOM 151 N GLN A 14 5.875 -3.092 -7.356 1.00 0.00 N ATOM 152 CA GLN A 14 4.888 -4.164 -7.326 1.00 0.00 C ATOM 153 C GLN A 14 3.926 -3.985 -6.156 1.00 0.00 C ATOM 154 O GLN A 14 2.709 -4.054 -6.326 1.00 0.00 O ATOM 155 CB GLN A 14 5.582 -5.523 -7.228 1.00 0.00 C ATOM 156 CG GLN A 14 6.350 -5.906 -8.483 1.00 0.00 C ATOM 157 CD GLN A 14 7.468 -4.932 -8.802 1.00 0.00 C ATOM 158 OE1 GLN A 14 8.521 -4.947 -8.164 1.00 0.00 O ATOM 159 NE2 GLN A 14 7.244 -4.079 -9.795 1.00 0.00 N ATOM 0 H GLN A 14 6.844 -3.411 -7.352 1.00 0.00 H new ATOM 0 HA GLN A 14 4.316 -4.123 -8.253 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.269 -5.511 -6.381 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.835 -6.289 -7.021 1.00 0.00 H new ATOM 0 HG2 GLN A 14 6.768 -6.905 -8.358 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.661 -5.952 -9.326 1.00 0.00 H new ATOM 0 HE21 GLN A 14 6.356 -4.102 -10.297 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.960 -3.401 -10.056 1.00 0.00 H new ATOM 168 N GLU A 15 4.480 -3.756 -4.970 1.00 0.00 N ATOM 169 CA GLU A 15 3.670 -3.569 -3.772 1.00 0.00 C ATOM 170 C GLU A 15 2.818 -2.308 -3.883 1.00 0.00 C ATOM 171 O GLU A 15 1.644 -2.306 -3.515 1.00 0.00 O ATOM 172 CB GLU A 15 4.564 -3.486 -2.533 1.00 0.00 C ATOM 173 CG GLU A 15 5.271 -4.791 -2.204 1.00 0.00 C ATOM 174 CD GLU A 15 6.610 -4.574 -1.526 1.00 0.00 C ATOM 175 OE1 GLU A 15 6.716 -3.635 -0.709 1.00 0.00 O ATOM 176 OE2 GLU A 15 7.551 -5.344 -1.811 1.00 0.00 O ATOM 0 H GLU A 15 5.486 -3.695 -4.813 1.00 0.00 H new ATOM 0 HA GLU A 15 3.006 -4.428 -3.675 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.310 -2.707 -2.685 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.959 -3.185 -1.678 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.633 -5.392 -1.556 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.420 -5.360 -3.121 1.00 0.00 H new ATOM 183 N GLU A 16 3.419 -1.237 -4.393 1.00 0.00 N ATOM 184 CA GLU A 16 2.716 0.030 -4.551 1.00 0.00 C ATOM 185 C GLU A 16 1.509 -0.128 -5.471 1.00 0.00 C ATOM 186 O GLU A 16 0.392 0.248 -5.117 1.00 0.00 O ATOM 187 CB GLU A 16 3.660 1.097 -5.109 1.00 0.00 C ATOM 188 CG GLU A 16 4.873 1.356 -4.231 1.00 0.00 C ATOM 189 CD GLU A 16 5.609 2.625 -4.613 1.00 0.00 C ATOM 190 OE1 GLU A 16 6.293 2.624 -5.658 1.00 0.00 O ATOM 191 OE2 GLU A 16 5.501 3.620 -3.866 1.00 0.00 O ATOM 0 H GLU A 16 4.391 -1.222 -4.703 1.00 0.00 H new ATOM 0 HA GLU A 16 2.364 0.345 -3.569 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.997 0.790 -6.099 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.108 2.028 -5.235 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.556 1.424 -3.190 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.556 0.509 -4.302 1.00 0.00 H new ATOM 198 N MET A 17 1.744 -0.687 -6.654 1.00 0.00 N ATOM 199 CA MET A 17 0.676 -0.896 -7.625 1.00 0.00 C ATOM 200 C MET A 17 -0.369 -1.866 -7.084 1.00 0.00 C ATOM 201 O MET A 17 -1.570 -1.608 -7.164 1.00 0.00 O ATOM 202 CB MET A 17 1.250 -1.429 -8.939 1.00 0.00 C ATOM 203 CG MET A 17 2.190 -0.454 -9.631 1.00 0.00 C ATOM 204 SD MET A 17 1.314 0.898 -10.441 1.00 0.00 S ATOM 205 CE MET A 17 0.536 0.030 -11.801 1.00 0.00 C ATOM 0 H MET A 17 2.663 -1.003 -6.963 1.00 0.00 H new ATOM 0 HA MET A 17 0.194 0.064 -7.809 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.784 -2.359 -8.742 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.429 -1.670 -9.614 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.886 -0.044 -8.899 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.785 -0.991 -10.370 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.279 0.741 -12.586 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.224 -0.716 -12.198 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.369 -0.463 -11.447 1.00 0.00 H new ATOM 215 N ALA A 18 0.095 -2.982 -6.532 1.00 0.00 N ATOM 216 CA ALA A 18 -0.800 -3.990 -5.976 1.00 0.00 C ATOM 217 C ALA A 18 -1.668 -3.401 -4.869 1.00 0.00 C ATOM 218 O ALA A 18 -2.853 -3.719 -4.760 1.00 0.00 O ATOM 219 CB ALA A 18 -0.001 -5.173 -5.450 1.00 0.00 C ATOM 0 H ALA A 18 1.086 -3.211 -6.458 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.458 -4.336 -6.773 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.682 -5.918 -5.038 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.572 -5.616 -6.265 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.681 -4.834 -4.670 1.00 0.00 H new ATOM 225 N LEU A 19 -1.071 -2.543 -4.048 1.00 0.00 N ATOM 226 CA LEU A 19 -1.790 -1.911 -2.948 1.00 0.00 C ATOM 227 C LEU A 19 -2.965 -1.088 -3.467 1.00 0.00 C ATOM 228 O LEU A 19 -4.085 -1.198 -2.965 1.00 0.00 O ATOM 229 CB LEU A 19 -0.845 -1.019 -2.141 1.00 0.00 C ATOM 230 CG LEU A 19 -1.396 -0.478 -0.821 1.00 0.00 C ATOM 231 CD1 LEU A 19 -1.770 -1.621 0.110 1.00 0.00 C ATOM 232 CD2 LEU A 19 -0.383 0.443 -0.158 1.00 0.00 C ATOM 0 H LEU A 19 -0.091 -2.270 -4.124 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.179 -2.697 -2.301 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.063 -1.584 -1.928 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.555 -0.173 -2.764 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.296 0.099 -1.034 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.160 -1.217 1.044 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.531 -2.241 -0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.887 -2.225 0.317 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.792 0.819 0.780 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.535 -0.110 0.042 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.165 1.281 -0.820 1.00 0.00 H new ATOM 244 N LEU A 20 -2.704 -0.264 -4.476 1.00 0.00 N ATOM 245 CA LEU A 20 -3.740 0.577 -5.065 1.00 0.00 C ATOM 246 C LEU A 20 -4.850 -0.274 -5.674 1.00 0.00 C ATOM 247 O LEU A 20 -6.031 -0.051 -5.409 1.00 0.00 O ATOM 248 CB LEU A 20 -3.137 1.489 -6.134 1.00 0.00 C ATOM 249 CG LEU A 20 -2.325 2.680 -5.621 1.00 0.00 C ATOM 250 CD1 LEU A 20 -1.526 3.308 -6.752 1.00 0.00 C ATOM 251 CD2 LEU A 20 -3.240 3.710 -4.975 1.00 0.00 C ATOM 0 H LEU A 20 -1.784 -0.160 -4.903 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.170 1.190 -4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.495 0.887 -6.777 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.946 1.868 -6.758 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.626 2.321 -4.866 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.955 4.153 -6.368 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.843 2.568 -7.169 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.207 3.653 -7.530 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.646 4.550 -4.616 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.964 4.065 -5.709 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -3.767 3.254 -4.137 1.00 0.00 H new ATOM 263 N GLU A 21 -4.462 -1.250 -6.489 1.00 0.00 N ATOM 264 CA GLU A 21 -5.426 -2.134 -7.134 1.00 0.00 C ATOM 265 C GLU A 21 -6.286 -2.850 -6.096 1.00 0.00 C ATOM 266 O GLU A 21 -7.509 -2.903 -6.219 1.00 0.00 O ATOM 267 CB GLU A 21 -4.703 -3.160 -8.009 1.00 0.00 C ATOM 268 CG GLU A 21 -3.923 -2.540 -9.156 1.00 0.00 C ATOM 269 CD GLU A 21 -3.214 -3.575 -10.007 1.00 0.00 C ATOM 270 OE1 GLU A 21 -3.894 -4.252 -10.806 1.00 0.00 O ATOM 271 OE2 GLU A 21 -1.979 -3.709 -9.873 1.00 0.00 O ATOM 0 H GLU A 21 -3.488 -1.448 -6.718 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.076 -1.525 -7.762 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.020 -3.738 -7.387 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.434 -3.859 -8.414 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -4.603 -1.964 -9.783 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.189 -1.841 -8.755 1.00 0.00 H new ATOM 278 N ALA A 22 -5.636 -3.400 -5.076 1.00 0.00 N ATOM 279 CA ALA A 22 -6.340 -4.112 -4.016 1.00 0.00 C ATOM 280 C ALA A 22 -7.343 -3.201 -3.316 1.00 0.00 C ATOM 281 O ALA A 22 -8.511 -3.555 -3.155 1.00 0.00 O ATOM 282 CB ALA A 22 -5.348 -4.679 -3.012 1.00 0.00 C ATOM 0 H ALA A 22 -4.623 -3.366 -4.961 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.892 -4.936 -4.469 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.888 -5.208 -2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.674 -5.370 -3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.771 -3.866 -2.572 1.00 0.00 H new ATOM 288 N VAL A 23 -6.878 -2.027 -2.900 1.00 0.00 N ATOM 289 CA VAL A 23 -7.735 -1.065 -2.216 1.00 0.00 C ATOM 290 C VAL A 23 -8.933 -0.685 -3.079 1.00 0.00 C ATOM 291 O VAL A 23 -10.058 -0.589 -2.590 1.00 0.00 O ATOM 292 CB VAL A 23 -6.959 0.212 -1.844 1.00 0.00 C ATOM 293 CG1 VAL A 23 -7.881 1.224 -1.181 1.00 0.00 C ATOM 294 CG2 VAL A 23 -5.784 -0.124 -0.938 1.00 0.00 C ATOM 0 H VAL A 23 -5.914 -1.719 -3.024 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.086 -1.547 -1.304 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.568 0.658 -2.759 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -7.315 2.120 -0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.686 1.487 -1.867 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -8.304 0.791 -0.274 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.247 0.790 -0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -6.151 -0.594 -0.025 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -5.111 -0.809 -1.454 1.00 0.00 H new ATOM 304 N MET A 24 -8.683 -0.471 -4.367 1.00 0.00 N ATOM 305 CA MET A 24 -9.742 -0.103 -5.300 1.00 0.00 C ATOM 306 C MET A 24 -10.671 -1.285 -5.561 1.00 0.00 C ATOM 307 O MET A 24 -11.883 -1.116 -5.697 1.00 0.00 O ATOM 308 CB MET A 24 -9.142 0.390 -6.618 1.00 0.00 C ATOM 309 CG MET A 24 -8.207 1.577 -6.453 1.00 0.00 C ATOM 310 SD MET A 24 -9.088 3.147 -6.357 1.00 0.00 S ATOM 311 CE MET A 24 -7.780 4.236 -5.798 1.00 0.00 C ATOM 0 H MET A 24 -7.757 -0.546 -4.788 1.00 0.00 H new ATOM 0 HA MET A 24 -10.324 0.702 -4.851 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.597 -0.429 -7.089 1.00 0.00 H new ATOM 0 HB3 MET A 24 -9.950 0.666 -7.295 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.612 1.443 -5.550 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.511 1.606 -7.292 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.170 5.248 -5.691 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.403 3.888 -4.836 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.970 4.235 -6.527 1.00 0.00 H new ATOM 321 N ASP A 25 -10.095 -2.480 -5.631 1.00 0.00 N ATOM 322 CA ASP A 25 -10.872 -3.690 -5.875 1.00 0.00 C ATOM 323 C ASP A 25 -11.788 -3.995 -4.694 1.00 0.00 C ATOM 324 O ASP A 25 -13.003 -4.117 -4.853 1.00 0.00 O ATOM 325 CB ASP A 25 -9.941 -4.875 -6.135 1.00 0.00 C ATOM 326 CG ASP A 25 -10.560 -5.905 -7.059 1.00 0.00 C ATOM 327 OD1 ASP A 25 -11.408 -5.522 -7.893 1.00 0.00 O ATOM 328 OD2 ASP A 25 -10.195 -7.094 -6.951 1.00 0.00 O ATOM 0 H ASP A 25 -9.093 -2.637 -5.522 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.491 -3.524 -6.757 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.010 -4.513 -6.571 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -9.686 -5.348 -5.187 1.00 0.00 H new ATOM 333 N CYS A 26 -11.197 -4.120 -3.510 1.00 0.00 N ATOM 334 CA CYS A 26 -11.960 -4.413 -2.302 1.00 0.00 C ATOM 335 C CYS A 26 -12.464 -3.129 -1.652 1.00 0.00 C ATOM 336 O CYS A 26 -13.669 -2.892 -1.575 1.00 0.00 O ATOM 337 CB CYS A 26 -11.100 -5.198 -1.310 1.00 0.00 C ATOM 338 SG CYS A 26 -10.470 -6.764 -1.957 1.00 0.00 S ATOM 0 H CYS A 26 -10.193 -4.023 -3.361 1.00 0.00 H new ATOM 0 HA CYS A 26 -12.822 -5.018 -2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -10.257 -4.577 -1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -11.688 -5.398 -0.414 1.00 0.00 H new ATOM 0 HG CYS A 26 -9.384 -7.091 -1.321 1.00 0.00 H new ATOM 344 N GLY A 27 -11.533 -2.303 -1.184 1.00 0.00 N ATOM 345 CA GLY A 27 -11.903 -1.054 -0.545 1.00 0.00 C ATOM 346 C GLY A 27 -10.967 -0.683 0.588 1.00 0.00 C ATOM 347 O GLY A 27 -9.957 -1.349 0.812 1.00 0.00 O ATOM 0 H GLY A 27 -10.529 -2.477 -1.236 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.904 -0.256 -1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.920 -1.133 -0.161 1.00 0.00 H new ATOM 351 N PHE A 28 -11.303 0.385 1.305 1.00 0.00 N ATOM 352 CA PHE A 28 -10.483 0.845 2.419 1.00 0.00 C ATOM 353 C PHE A 28 -10.865 0.125 3.709 1.00 0.00 C ATOM 354 O PHE A 28 -12.005 -0.303 3.880 1.00 0.00 O ATOM 355 CB PHE A 28 -10.635 2.357 2.602 1.00 0.00 C ATOM 356 CG PHE A 28 -9.731 2.928 3.656 1.00 0.00 C ATOM 357 CD1 PHE A 28 -10.116 2.937 4.987 1.00 0.00 C ATOM 358 CD2 PHE A 28 -8.495 3.455 3.316 1.00 0.00 C ATOM 359 CE1 PHE A 28 -9.285 3.462 5.959 1.00 0.00 C ATOM 360 CE2 PHE A 28 -7.660 3.981 4.284 1.00 0.00 C ATOM 361 CZ PHE A 28 -8.056 3.984 5.607 1.00 0.00 C ATOM 0 H PHE A 28 -12.137 0.947 1.134 1.00 0.00 H new ATOM 0 HA PHE A 28 -9.442 0.616 2.190 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -10.431 2.852 1.653 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -11.670 2.581 2.862 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -11.076 2.529 5.268 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.181 3.455 2.283 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -9.597 3.464 6.993 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -6.699 4.389 4.006 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.405 4.394 6.365 1.00 0.00 H new ATOM 371 N GLY A 29 -9.900 -0.006 4.615 1.00 0.00 N ATOM 372 CA GLY A 29 -10.153 -0.675 5.878 1.00 0.00 C ATOM 373 C GLY A 29 -10.085 -2.185 5.757 1.00 0.00 C ATOM 374 O GLY A 29 -9.898 -2.885 6.751 1.00 0.00 O ATOM 0 H GLY A 29 -8.948 0.339 4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.424 -0.339 6.616 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.137 -0.387 6.248 1.00 0.00 H new ATOM 378 N ASN A 30 -10.240 -2.687 4.536 1.00 0.00 N ATOM 379 CA ASN A 30 -10.197 -4.124 4.290 1.00 0.00 C ATOM 380 C ASN A 30 -8.757 -4.617 4.199 1.00 0.00 C ATOM 381 O ASN A 30 -8.425 -5.440 3.346 1.00 0.00 O ATOM 382 CB ASN A 30 -10.947 -4.463 3.000 1.00 0.00 C ATOM 383 CG ASN A 30 -12.331 -3.846 2.956 1.00 0.00 C ATOM 384 OD1 ASN A 30 -13.037 -3.806 3.964 1.00 0.00 O ATOM 385 ND2 ASN A 30 -12.726 -3.361 1.785 1.00 0.00 N ATOM 0 H ASN A 30 -10.396 -2.121 3.702 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.682 -4.626 5.127 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.369 -4.113 2.145 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -11.032 -5.546 2.906 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -13.648 -2.934 1.695 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.108 -3.416 0.976 1.00 0.00 H new ATOM 392 N TRP A 31 -7.906 -4.110 5.085 1.00 0.00 N ATOM 393 CA TRP A 31 -6.501 -4.500 5.105 1.00 0.00 C ATOM 394 C TRP A 31 -6.349 -5.999 4.869 1.00 0.00 C ATOM 395 O TRP A 31 -5.425 -6.437 4.184 1.00 0.00 O ATOM 396 CB TRP A 31 -5.863 -4.114 6.440 1.00 0.00 C ATOM 397 CG TRP A 31 -6.017 -2.661 6.774 1.00 0.00 C ATOM 398 CD1 TRP A 31 -6.473 -2.133 7.948 1.00 0.00 C ATOM 399 CD2 TRP A 31 -5.716 -1.550 5.923 1.00 0.00 C ATOM 400 NE1 TRP A 31 -6.474 -0.761 7.878 1.00 0.00 N ATOM 401 CE2 TRP A 31 -6.013 -0.378 6.646 1.00 0.00 C ATOM 402 CE3 TRP A 31 -5.222 -1.430 4.621 1.00 0.00 C ATOM 403 CZ2 TRP A 31 -5.834 0.894 6.109 1.00 0.00 C ATOM 404 CZ3 TRP A 31 -5.045 -0.167 4.089 1.00 0.00 C ATOM 405 CH2 TRP A 31 -5.349 0.981 4.832 1.00 0.00 C ATOM 0 H TRP A 31 -8.165 -3.428 5.798 1.00 0.00 H new ATOM 0 HA TRP A 31 -5.991 -3.971 4.300 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -6.310 -4.711 7.234 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.802 -4.363 6.413 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.787 -2.709 8.806 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.770 -0.130 8.623 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -4.983 -2.309 4.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -6.069 1.780 6.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -4.666 -0.063 3.083 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -5.198 1.954 4.388 1.00 0.00 H new ATOM 416 N GLN A 32 -7.260 -6.779 5.440 1.00 0.00 N ATOM 417 CA GLN A 32 -7.225 -8.229 5.292 1.00 0.00 C ATOM 418 C GLN A 32 -7.342 -8.629 3.825 1.00 0.00 C ATOM 419 O GLN A 32 -6.449 -9.274 3.274 1.00 0.00 O ATOM 420 CB GLN A 32 -8.354 -8.873 6.099 1.00 0.00 C ATOM 421 CG GLN A 32 -8.458 -10.378 5.905 1.00 0.00 C ATOM 422 CD GLN A 32 -7.574 -11.152 6.862 1.00 0.00 C ATOM 423 OE1 GLN A 32 -7.977 -11.465 7.983 1.00 0.00 O ATOM 424 NE2 GLN A 32 -6.361 -11.467 6.424 1.00 0.00 N ATOM 0 H GLN A 32 -8.032 -6.432 6.009 1.00 0.00 H new ATOM 0 HA GLN A 32 -6.267 -8.584 5.672 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -8.200 -8.661 7.157 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -9.300 -8.412 5.816 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -9.494 -10.687 6.042 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -8.184 -10.628 4.880 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.068 -11.187 5.488 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.722 -11.989 7.024 1.00 0.00 H new ATOM 433 N ASP A 33 -8.447 -8.242 3.197 1.00 0.00 N ATOM 434 CA ASP A 33 -8.680 -8.560 1.793 1.00 0.00 C ATOM 435 C ASP A 33 -7.536 -8.048 0.923 1.00 0.00 C ATOM 436 O ASP A 33 -7.051 -8.754 0.039 1.00 0.00 O ATOM 437 CB ASP A 33 -10.004 -7.954 1.324 1.00 0.00 C ATOM 438 CG ASP A 33 -10.645 -8.757 0.210 1.00 0.00 C ATOM 439 OD1 ASP A 33 -9.903 -9.408 -0.555 1.00 0.00 O ATOM 440 OD2 ASP A 33 -11.889 -8.735 0.101 1.00 0.00 O ATOM 0 H ASP A 33 -9.195 -7.708 3.638 1.00 0.00 H new ATOM 0 HA ASP A 33 -8.730 -9.644 1.695 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.692 -7.894 2.167 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -9.832 -6.934 0.980 1.00 0.00 H new ATOM 445 N VAL A 34 -7.111 -6.815 1.179 1.00 0.00 N ATOM 446 CA VAL A 34 -6.024 -6.208 0.420 1.00 0.00 C ATOM 447 C VAL A 34 -4.739 -7.016 0.558 1.00 0.00 C ATOM 448 O VAL A 34 -3.989 -7.177 -0.404 1.00 0.00 O ATOM 449 CB VAL A 34 -5.760 -4.761 0.877 1.00 0.00 C ATOM 450 CG1 VAL A 34 -4.601 -4.158 0.097 1.00 0.00 C ATOM 451 CG2 VAL A 34 -7.015 -3.916 0.721 1.00 0.00 C ATOM 0 H VAL A 34 -7.503 -6.217 1.906 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.334 -6.200 -0.625 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.488 -4.775 1.932 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.429 -3.136 0.433 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.702 -4.751 0.264 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.841 -4.155 -0.966 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.810 -2.897 1.049 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.320 -3.907 -0.326 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.816 -4.338 1.328 1.00 0.00 H new ATOM 461 N ALA A 35 -4.491 -7.522 1.761 1.00 0.00 N ATOM 462 CA ALA A 35 -3.298 -8.316 2.026 1.00 0.00 C ATOM 463 C ALA A 35 -3.144 -9.434 1.000 1.00 0.00 C ATOM 464 O ALA A 35 -2.066 -10.006 0.849 1.00 0.00 O ATOM 465 CB ALA A 35 -3.347 -8.891 3.433 1.00 0.00 C ATOM 0 H ALA A 35 -5.101 -7.396 2.569 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.431 -7.661 1.944 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.449 -9.482 3.616 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.400 -8.078 4.157 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.227 -9.526 3.536 1.00 0.00 H new ATOM 471 N ASN A 36 -4.230 -9.740 0.298 1.00 0.00 N ATOM 472 CA ASN A 36 -4.216 -10.792 -0.712 1.00 0.00 C ATOM 473 C ASN A 36 -3.057 -10.596 -1.684 1.00 0.00 C ATOM 474 O ASN A 36 -2.176 -11.448 -1.794 1.00 0.00 O ATOM 475 CB ASN A 36 -5.541 -10.810 -1.478 1.00 0.00 C ATOM 476 CG ASN A 36 -6.618 -11.592 -0.751 1.00 0.00 C ATOM 477 OD1 ASN A 36 -7.207 -12.520 -1.304 1.00 0.00 O ATOM 478 ND2 ASN A 36 -6.880 -11.218 0.496 1.00 0.00 N ATOM 0 H ASN A 36 -5.131 -9.275 0.410 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.084 -11.748 -0.204 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.882 -9.786 -1.634 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.382 -11.246 -2.464 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.595 -11.706 1.035 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.366 -10.442 0.914 1.00 0.00 H new ATOM 485 N GLN A 37 -3.065 -9.467 -2.386 1.00 0.00 N ATOM 486 CA GLN A 37 -2.014 -9.160 -3.349 1.00 0.00 C ATOM 487 C GLN A 37 -0.827 -8.489 -2.665 1.00 0.00 C ATOM 488 O GLN A 37 0.277 -8.457 -3.206 1.00 0.00 O ATOM 489 CB GLN A 37 -2.556 -8.255 -4.457 1.00 0.00 C ATOM 490 CG GLN A 37 -3.543 -8.950 -5.381 1.00 0.00 C ATOM 491 CD GLN A 37 -3.865 -8.130 -6.615 1.00 0.00 C ATOM 492 OE1 GLN A 37 -3.123 -8.146 -7.597 1.00 0.00 O ATOM 493 NE2 GLN A 37 -4.978 -7.406 -6.570 1.00 0.00 N ATOM 0 H GLN A 37 -3.787 -8.751 -2.306 1.00 0.00 H new ATOM 0 HA GLN A 37 -1.675 -10.098 -3.788 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -3.042 -7.391 -4.004 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.721 -7.878 -5.048 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -3.133 -9.913 -5.686 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.464 -9.154 -4.835 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -5.564 -7.423 -5.735 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -5.247 -6.834 -7.370 1.00 0.00 H new ATOM 502 N MET A 38 -1.064 -7.954 -1.471 1.00 0.00 N ATOM 503 CA MET A 38 -0.014 -7.284 -0.712 1.00 0.00 C ATOM 504 C MET A 38 0.689 -8.263 0.223 1.00 0.00 C ATOM 505 O MET A 38 1.632 -7.896 0.925 1.00 0.00 O ATOM 506 CB MET A 38 -0.599 -6.122 0.092 1.00 0.00 C ATOM 507 CG MET A 38 -1.285 -5.072 -0.767 1.00 0.00 C ATOM 508 SD MET A 38 -0.164 -4.305 -1.953 1.00 0.00 S ATOM 509 CE MET A 38 1.233 -3.920 -0.899 1.00 0.00 C ATOM 0 H MET A 38 -1.973 -7.971 -1.009 1.00 0.00 H new ATOM 0 HA MET A 38 0.719 -6.894 -1.418 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.316 -6.515 0.813 1.00 0.00 H new ATOM 0 HB3 MET A 38 0.199 -5.648 0.663 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.115 -5.532 -1.303 1.00 0.00 H new ATOM 0 HG3 MET A 38 -1.709 -4.302 -0.123 1.00 0.00 H new ATOM 0 HE1 MET A 38 1.762 -3.055 -1.298 1.00 0.00 H new ATOM 0 HE2 MET A 38 0.879 -3.696 0.107 1.00 0.00 H new ATOM 0 HE3 MET A 38 1.909 -4.774 -0.864 1.00 0.00 H new ATOM 519 N CYS A 39 0.224 -9.507 0.228 1.00 0.00 N ATOM 520 CA CYS A 39 0.808 -10.538 1.079 1.00 0.00 C ATOM 521 C CYS A 39 2.304 -10.307 1.264 1.00 0.00 C ATOM 522 O CYS A 39 2.876 -10.665 2.294 1.00 0.00 O ATOM 523 CB CYS A 39 0.564 -11.923 0.477 1.00 0.00 C ATOM 524 SG CYS A 39 -1.031 -12.650 0.919 1.00 0.00 S ATOM 0 H CYS A 39 -0.555 -9.826 -0.347 1.00 0.00 H new ATOM 0 HA CYS A 39 0.327 -10.484 2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.630 -11.852 -0.609 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.359 -12.594 0.802 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.946 -11.726 0.911 1.00 0.00 H new ATOM 530 N THR A 40 2.934 -9.707 0.259 1.00 0.00 N ATOM 531 CA THR A 40 4.364 -9.430 0.310 1.00 0.00 C ATOM 532 C THR A 40 4.752 -8.781 1.633 1.00 0.00 C ATOM 533 O THR A 40 5.929 -8.732 1.992 1.00 0.00 O ATOM 534 CB THR A 40 4.800 -8.511 -0.847 1.00 0.00 C ATOM 535 OG1 THR A 40 3.893 -7.409 -0.966 1.00 0.00 O ATOM 536 CG2 THR A 40 4.847 -9.279 -2.160 1.00 0.00 C ATOM 0 H THR A 40 2.476 -9.404 -0.600 1.00 0.00 H new ATOM 0 HA THR A 40 4.875 -10.388 0.215 1.00 0.00 H new ATOM 0 HB THR A 40 5.800 -8.136 -0.627 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.224 -7.457 -0.251 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.157 -8.609 -2.962 1.00 0.00 H new ATOM 0 HG22 THR A 40 5.560 -10.100 -2.076 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.858 -9.679 -2.383 1.00 0.00 H new ATOM 544 N LYS A 41 3.755 -8.283 2.357 1.00 0.00 N ATOM 545 CA LYS A 41 3.991 -7.638 3.643 1.00 0.00 C ATOM 546 C LYS A 41 2.833 -7.895 4.602 1.00 0.00 C ATOM 547 O LYS A 41 1.907 -8.644 4.287 1.00 0.00 O ATOM 548 CB LYS A 41 4.184 -6.131 3.454 1.00 0.00 C ATOM 549 CG LYS A 41 5.295 -5.779 2.479 1.00 0.00 C ATOM 550 CD LYS A 41 6.657 -5.804 3.153 1.00 0.00 C ATOM 551 CE LYS A 41 7.657 -4.922 2.422 1.00 0.00 C ATOM 552 NZ LYS A 41 7.653 -3.527 2.945 1.00 0.00 N ATOM 0 H LYS A 41 2.775 -8.314 2.075 1.00 0.00 H new ATOM 0 HA LYS A 41 4.898 -8.064 4.073 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.250 -5.695 3.101 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.402 -5.677 4.420 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.287 -6.483 1.647 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.113 -4.789 2.061 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.560 -5.467 4.185 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.029 -6.828 3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.656 -5.345 2.524 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.422 -4.911 1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.348 -2.958 2.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.706 -3.114 2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.902 -3.534 3.955 1.00 0.00 H new ATOM 566 N THR A 42 2.889 -7.269 5.773 1.00 0.00 N ATOM 567 CA THR A 42 1.845 -7.430 6.777 1.00 0.00 C ATOM 568 C THR A 42 0.734 -6.405 6.584 1.00 0.00 C ATOM 569 O THR A 42 0.997 -5.217 6.394 1.00 0.00 O ATOM 570 CB THR A 42 2.411 -7.295 8.203 1.00 0.00 C ATOM 571 OG1 THR A 42 3.326 -6.195 8.265 1.00 0.00 O ATOM 572 CG2 THR A 42 3.118 -8.573 8.629 1.00 0.00 C ATOM 0 H THR A 42 3.647 -6.645 6.050 1.00 0.00 H new ATOM 0 HA THR A 42 1.436 -8.433 6.650 1.00 0.00 H new ATOM 0 HB THR A 42 1.579 -7.115 8.884 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.680 -6.115 9.175 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.509 -8.453 9.639 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.412 -9.403 8.609 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.940 -8.780 7.944 1.00 0.00 H new ATOM 580 N LYS A 43 -0.510 -6.870 6.636 1.00 0.00 N ATOM 581 CA LYS A 43 -1.663 -5.993 6.469 1.00 0.00 C ATOM 582 C LYS A 43 -1.441 -4.661 7.179 1.00 0.00 C ATOM 583 O LYS A 43 -1.921 -3.621 6.730 1.00 0.00 O ATOM 584 CB LYS A 43 -2.925 -6.668 7.010 1.00 0.00 C ATOM 585 CG LYS A 43 -2.950 -6.786 8.524 1.00 0.00 C ATOM 586 CD LYS A 43 -4.352 -7.071 9.038 1.00 0.00 C ATOM 587 CE LYS A 43 -5.090 -5.787 9.384 1.00 0.00 C ATOM 588 NZ LYS A 43 -4.623 -5.209 10.675 1.00 0.00 N ATOM 0 H LYS A 43 -0.745 -7.850 6.793 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.790 -5.800 5.404 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.798 -6.103 6.684 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.009 -7.664 6.575 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.277 -7.583 8.839 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.579 -5.862 8.968 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.913 -7.622 8.283 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.295 -7.708 9.920 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.945 -5.058 8.586 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.160 -5.987 9.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.249 -4.426 10.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.642 -5.943 11.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.652 -4.854 10.565 1.00 0.00 H new ATOM 602 N GLU A 44 -0.710 -4.702 8.289 1.00 0.00 N ATOM 603 CA GLU A 44 -0.425 -3.498 9.060 1.00 0.00 C ATOM 604 C GLU A 44 0.435 -2.528 8.255 1.00 0.00 C ATOM 605 O GLU A 44 0.184 -1.323 8.244 1.00 0.00 O ATOM 606 CB GLU A 44 0.281 -3.858 10.368 1.00 0.00 C ATOM 607 CG GLU A 44 -0.603 -4.608 11.351 1.00 0.00 C ATOM 608 CD GLU A 44 -1.359 -3.679 12.281 1.00 0.00 C ATOM 609 OE1 GLU A 44 -0.859 -2.566 12.544 1.00 0.00 O ATOM 610 OE2 GLU A 44 -2.452 -4.067 12.746 1.00 0.00 O ATOM 0 H GLU A 44 -0.305 -5.555 8.674 1.00 0.00 H new ATOM 0 HA GLU A 44 -1.373 -3.012 9.290 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.157 -4.466 10.143 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.641 -2.944 10.840 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.315 -5.222 10.799 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.012 -5.287 11.942 1.00 0.00 H new ATOM 617 N GLU A 45 1.451 -3.063 7.585 1.00 0.00 N ATOM 618 CA GLU A 45 2.349 -2.244 6.779 1.00 0.00 C ATOM 619 C GLU A 45 1.622 -1.672 5.565 1.00 0.00 C ATOM 620 O GLU A 45 1.901 -0.554 5.131 1.00 0.00 O ATOM 621 CB GLU A 45 3.555 -3.068 6.323 1.00 0.00 C ATOM 622 CG GLU A 45 4.690 -3.096 7.333 1.00 0.00 C ATOM 623 CD GLU A 45 5.596 -1.885 7.225 1.00 0.00 C ATOM 624 OE1 GLU A 45 5.088 -0.751 7.336 1.00 0.00 O ATOM 625 OE2 GLU A 45 6.816 -2.073 7.031 1.00 0.00 O ATOM 0 H GLU A 45 1.673 -4.059 7.584 1.00 0.00 H new ATOM 0 HA GLU A 45 2.696 -1.416 7.397 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.232 -4.090 6.124 1.00 0.00 H new ATOM 0 HB3 GLU A 45 3.927 -2.662 5.382 1.00 0.00 H new ATOM 0 HG2 GLU A 45 4.275 -3.146 8.340 1.00 0.00 H new ATOM 0 HG3 GLU A 45 5.280 -4.001 7.186 1.00 0.00 H new ATOM 632 N CYS A 46 0.690 -2.447 5.022 1.00 0.00 N ATOM 633 CA CYS A 46 -0.077 -2.019 3.857 1.00 0.00 C ATOM 634 C CYS A 46 -0.843 -0.734 4.153 1.00 0.00 C ATOM 635 O CYS A 46 -0.997 0.122 3.283 1.00 0.00 O ATOM 636 CB CYS A 46 -1.048 -3.120 3.428 1.00 0.00 C ATOM 637 SG CYS A 46 -0.265 -4.723 3.137 1.00 0.00 S ATOM 0 H CYS A 46 0.447 -3.375 5.369 1.00 0.00 H new ATOM 0 HA CYS A 46 0.622 -1.824 3.043 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.812 -3.235 4.197 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.557 -2.806 2.517 1.00 0.00 H new ATOM 0 HG CYS A 46 0.315 -5.127 4.228 1.00 0.00 H new ATOM 643 N GLU A 47 -1.324 -0.608 5.386 1.00 0.00 N ATOM 644 CA GLU A 47 -2.077 0.572 5.795 1.00 0.00 C ATOM 645 C GLU A 47 -1.161 1.785 5.920 1.00 0.00 C ATOM 646 O GLU A 47 -1.285 2.752 5.167 1.00 0.00 O ATOM 647 CB GLU A 47 -2.786 0.315 7.127 1.00 0.00 C ATOM 648 CG GLU A 47 -3.265 1.582 7.815 1.00 0.00 C ATOM 649 CD GLU A 47 -3.672 1.345 9.256 1.00 0.00 C ATOM 650 OE1 GLU A 47 -4.069 0.207 9.581 1.00 0.00 O ATOM 651 OE2 GLU A 47 -3.593 2.298 10.059 1.00 0.00 O ATOM 0 H GLU A 47 -1.206 -1.308 6.118 1.00 0.00 H new ATOM 0 HA GLU A 47 -2.823 0.779 5.028 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -3.640 -0.340 6.954 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.107 -0.216 7.794 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.473 2.330 7.783 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.112 1.992 7.265 1.00 0.00 H new ATOM 658 N LYS A 48 -0.240 1.729 6.876 1.00 0.00 N ATOM 659 CA LYS A 48 0.699 2.822 7.101 1.00 0.00 C ATOM 660 C LYS A 48 1.337 3.269 5.790 1.00 0.00 C ATOM 661 O LYS A 48 1.274 4.445 5.427 1.00 0.00 O ATOM 662 CB LYS A 48 1.786 2.392 8.089 1.00 0.00 C ATOM 663 CG LYS A 48 1.370 2.520 9.545 1.00 0.00 C ATOM 664 CD LYS A 48 0.478 1.367 9.973 1.00 0.00 C ATOM 665 CE LYS A 48 0.023 1.521 11.416 1.00 0.00 C ATOM 666 NZ LYS A 48 1.057 1.049 12.378 1.00 0.00 N ATOM 0 H LYS A 48 -0.124 0.937 7.508 1.00 0.00 H new ATOM 0 HA LYS A 48 0.146 3.662 7.521 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.059 1.356 7.888 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.678 2.995 7.920 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.258 2.549 10.177 1.00 0.00 H new ATOM 0 HG3 LYS A 48 0.843 3.463 9.692 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.393 1.317 9.319 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.017 0.427 9.859 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.206 2.568 11.614 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.898 0.958 11.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.708 1.171 13.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.258 0.043 12.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.928 1.603 12.251 1.00 0.00 H new ATOM 680 N HIS A 49 1.949 2.326 5.083 1.00 0.00 N ATOM 681 CA HIS A 49 2.597 2.623 3.810 1.00 0.00 C ATOM 682 C HIS A 49 1.659 3.402 2.892 1.00 0.00 C ATOM 683 O HIS A 49 2.071 4.357 2.234 1.00 0.00 O ATOM 684 CB HIS A 49 3.043 1.331 3.126 1.00 0.00 C ATOM 685 CG HIS A 49 3.646 1.547 1.772 1.00 0.00 C ATOM 686 ND1 HIS A 49 4.957 1.930 1.585 1.00 0.00 N ATOM 687 CD2 HIS A 49 3.110 1.429 0.535 1.00 0.00 C ATOM 688 CE1 HIS A 49 5.201 2.041 0.292 1.00 0.00 C ATOM 689 NE2 HIS A 49 4.096 1.741 -0.368 1.00 0.00 N ATOM 0 H HIS A 49 2.010 1.349 5.369 1.00 0.00 H new ATOM 0 HA HIS A 49 3.474 3.239 4.012 1.00 0.00 H new ATOM 0 HB2 HIS A 49 3.770 0.825 3.762 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.185 0.665 3.031 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.633 2.101 2.329 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.095 1.143 0.302 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.143 2.328 -0.151 1.00 0.00 H new ATOM 698 N TYR A 50 0.398 2.986 2.853 1.00 0.00 N ATOM 699 CA TYR A 50 -0.597 3.642 2.013 1.00 0.00 C ATOM 700 C TYR A 50 -0.853 5.070 2.487 1.00 0.00 C ATOM 701 O TYR A 50 -0.696 6.025 1.727 1.00 0.00 O ATOM 702 CB TYR A 50 -1.904 2.848 2.020 1.00 0.00 C ATOM 703 CG TYR A 50 -3.005 3.487 1.205 1.00 0.00 C ATOM 704 CD1 TYR A 50 -3.761 4.533 1.721 1.00 0.00 C ATOM 705 CD2 TYR A 50 -3.291 3.046 -0.081 1.00 0.00 C ATOM 706 CE1 TYR A 50 -4.768 5.120 0.981 1.00 0.00 C ATOM 707 CE2 TYR A 50 -4.296 3.627 -0.829 1.00 0.00 C ATOM 708 CZ TYR A 50 -5.032 4.664 -0.294 1.00 0.00 C ATOM 709 OH TYR A 50 -6.034 5.245 -1.036 1.00 0.00 O ATOM 0 H TYR A 50 0.041 2.198 3.393 1.00 0.00 H new ATOM 0 HA TYR A 50 -0.209 3.680 0.995 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.713 1.846 1.635 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -2.245 2.734 3.049 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.557 4.893 2.719 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -2.717 2.234 -0.503 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.346 5.932 1.398 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.505 3.272 -1.827 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.089 4.807 -1.911 1.00 0.00 H new ATOM 719 N MET A 51 -1.249 5.205 3.749 1.00 0.00 N ATOM 720 CA MET A 51 -1.526 6.516 4.325 1.00 0.00 C ATOM 721 C MET A 51 -0.240 7.320 4.490 1.00 0.00 C ATOM 722 O MET A 51 -0.274 8.498 4.845 1.00 0.00 O ATOM 723 CB MET A 51 -2.223 6.364 5.679 1.00 0.00 C ATOM 724 CG MET A 51 -3.618 5.769 5.580 1.00 0.00 C ATOM 725 SD MET A 51 -4.694 6.295 6.928 1.00 0.00 S ATOM 726 CE MET A 51 -5.520 7.695 6.175 1.00 0.00 C ATOM 0 H MET A 51 -1.385 4.424 4.391 1.00 0.00 H new ATOM 0 HA MET A 51 -2.185 7.054 3.643 1.00 0.00 H new ATOM 0 HB2 MET A 51 -1.612 5.732 6.324 1.00 0.00 H new ATOM 0 HB3 MET A 51 -2.287 7.341 6.158 1.00 0.00 H new ATOM 0 HG2 MET A 51 -4.066 6.058 4.629 1.00 0.00 H new ATOM 0 HG3 MET A 51 -3.546 4.681 5.581 1.00 0.00 H new ATOM 0 HE1 MET A 51 -6.221 8.130 6.887 1.00 0.00 H new ATOM 0 HE2 MET A 51 -4.781 8.444 5.890 1.00 0.00 H new ATOM 0 HE3 MET A 51 -6.062 7.364 5.289 1.00 0.00 H new ATOM 736 N LYS A 52 0.893 6.676 4.229 1.00 0.00 N ATOM 737 CA LYS A 52 2.190 7.331 4.347 1.00 0.00 C ATOM 738 C LYS A 52 2.462 8.221 3.139 1.00 0.00 C ATOM 739 O LYS A 52 2.861 9.377 3.284 1.00 0.00 O ATOM 740 CB LYS A 52 3.301 6.287 4.486 1.00 0.00 C ATOM 741 CG LYS A 52 4.687 6.890 4.636 1.00 0.00 C ATOM 742 CD LYS A 52 5.618 5.964 5.400 1.00 0.00 C ATOM 743 CE LYS A 52 6.340 5.005 4.465 1.00 0.00 C ATOM 744 NZ LYS A 52 7.312 4.145 5.195 1.00 0.00 N ATOM 0 H LYS A 52 0.939 5.701 3.934 1.00 0.00 H new ATOM 0 HA LYS A 52 2.174 7.956 5.240 1.00 0.00 H new ATOM 0 HB2 LYS A 52 3.092 5.659 5.352 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.289 5.637 3.611 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.104 7.095 3.650 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.615 7.845 5.156 1.00 0.00 H new ATOM 0 HD2 LYS A 52 6.349 6.555 5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.047 5.397 6.135 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.610 4.376 3.955 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.864 5.573 3.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.783 3.506 4.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 8.024 4.744 5.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.809 3.584 5.912 1.00 0.00 H new