USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 7 ASN : amide:sc= -2.56! C(o=-5.5!,f=-11!) USER MOD Set 1.2: A 42 ASN : amide:sc= -2.94! C(o=-5.5!,f=-14!) USER MOD Set 2.1: A 20 TYR OH : rot 50:sc= -0.769 USER MOD Set 2.2: A 29 GLN : amide:sc= -1.45 K(o=-2.2,f=-6.9!) USER MOD Single : A 9 TYR OH : rot 19:sc= 1.7 USER MOD Single : A 21 ASN : amide:sc= -4.25! C(o=-4.3!,f=-8.4!) USER MOD Single : A 22 THR OG1 : rot -160:sc= -0.856 USER MOD Single : A 24 ASN : amide:sc= -0.0041 X(o=-0.0041,f=-0.47) USER MOD Single : A 26 CYS SG : rot 83:sc= -2.08! USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= 1.24 (180deg=0.813) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -116:sc= 0.0188 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 170:sc= -0.976 USER MOD Single : A 44 TYR OH : rot -174:sc= -0.501 USER MOD Single : A 46 GLN : amide:sc=-0.00637 X(o=-0.0064,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -7.557 12.228 0.981 1.00 0.00 N ATOM 2 CA GLY A 6 -6.829 10.934 0.915 1.00 0.00 C ATOM 3 C GLY A 6 -7.707 9.819 1.477 1.00 0.00 C ATOM 4 O GLY A 6 -8.857 10.030 1.806 1.00 0.00 O ATOM 0 HA2 GLY A 6 -6.558 10.711 -0.117 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.900 10.999 1.482 1.00 0.00 H new ATOM 8 N ASN A 7 -7.178 8.631 1.590 1.00 0.00 N ATOM 9 CA ASN A 7 -7.991 7.515 2.128 1.00 0.00 C ATOM 10 C ASN A 7 -7.097 6.464 2.766 1.00 0.00 C ATOM 11 O ASN A 7 -5.914 6.656 2.937 1.00 0.00 O ATOM 12 CB ASN A 7 -8.762 6.847 0.998 1.00 0.00 C ATOM 13 CG ASN A 7 -10.240 7.234 1.072 1.00 0.00 C ATOM 14 OD1 ASN A 7 -11.098 6.380 1.176 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.578 8.493 1.018 1.00 0.00 N ATOM 0 H ASN A 7 -6.221 8.390 1.333 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.675 7.924 2.872 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.347 7.148 0.036 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.657 5.764 1.066 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.562 8.759 1.063 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.859 9.211 0.931 1.00 0.00 H new ATOM 22 N PHE A 8 -7.661 5.334 3.086 1.00 0.00 N ATOM 23 CA PHE A 8 -6.856 4.239 3.690 1.00 0.00 C ATOM 24 C PHE A 8 -6.575 3.212 2.602 1.00 0.00 C ATOM 25 O PHE A 8 -7.415 2.948 1.765 1.00 0.00 O ATOM 26 CB PHE A 8 -7.637 3.590 4.834 1.00 0.00 C ATOM 27 CG PHE A 8 -7.488 4.433 6.078 1.00 0.00 C ATOM 28 CD1 PHE A 8 -8.219 5.619 6.209 1.00 0.00 C ATOM 29 CD2 PHE A 8 -6.615 4.033 7.095 1.00 0.00 C ATOM 30 CE1 PHE A 8 -8.078 6.407 7.358 1.00 0.00 C ATOM 31 CE2 PHE A 8 -6.473 4.819 8.246 1.00 0.00 C ATOM 32 CZ PHE A 8 -7.205 6.006 8.376 1.00 0.00 C ATOM 0 H PHE A 8 -8.650 5.121 2.954 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.921 4.630 4.092 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.690 3.499 4.566 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.266 2.581 5.017 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.893 5.927 5.423 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.050 3.118 6.993 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -8.642 7.323 7.459 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.800 4.510 9.032 1.00 0.00 H new ATOM 0 HZ PHE A 8 -7.096 6.613 9.263 1.00 0.00 H new ATOM 42 N TYR A 9 -5.404 2.643 2.572 1.00 0.00 N ATOM 43 CA TYR A 9 -5.124 1.665 1.486 1.00 0.00 C ATOM 44 C TYR A 9 -4.336 0.460 1.984 1.00 0.00 C ATOM 45 O TYR A 9 -3.148 0.543 2.209 1.00 0.00 O ATOM 46 CB TYR A 9 -4.316 2.348 0.391 1.00 0.00 C ATOM 47 CG TYR A 9 -4.986 2.100 -0.926 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.092 0.795 -1.380 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.489 3.158 -1.694 1.00 0.00 C ATOM 50 CE1 TYR A 9 -5.696 0.532 -2.600 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.098 2.891 -2.928 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.200 1.575 -3.380 1.00 0.00 C ATOM 53 OH TYR A 9 -6.796 1.304 -4.595 1.00 0.00 O ATOM 0 H TYR A 9 -4.645 2.806 3.234 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.084 1.313 1.109 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.247 3.419 0.584 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.297 1.961 0.376 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.704 -0.017 -0.783 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.408 4.174 -1.337 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.777 -0.487 -2.950 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.487 3.701 -3.527 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.057 0.360 -4.628 1.00 0.00 H new ATOM 63 N ALA A 10 -4.969 -0.681 2.089 1.00 0.00 N ATOM 64 CA ALA A 10 -4.220 -1.894 2.509 1.00 0.00 C ATOM 65 C ALA A 10 -3.480 -2.385 1.274 1.00 0.00 C ATOM 66 O ALA A 10 -4.021 -3.082 0.443 1.00 0.00 O ATOM 67 CB ALA A 10 -5.193 -2.970 2.994 1.00 0.00 C ATOM 0 H ALA A 10 -5.962 -0.821 1.903 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.533 -1.673 3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.634 -3.855 3.299 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.763 -2.590 3.842 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.876 -3.233 2.187 1.00 0.00 H new ATOM 73 N VAL A 11 -2.261 -1.961 1.117 1.00 0.00 N ATOM 74 CA VAL A 11 -1.497 -2.328 -0.102 1.00 0.00 C ATOM 75 C VAL A 11 -0.241 -3.123 0.239 1.00 0.00 C ATOM 76 O VAL A 11 0.295 -3.034 1.327 1.00 0.00 O ATOM 77 CB VAL A 11 -1.097 -1.030 -0.787 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.462 -1.325 -2.135 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.341 -0.171 -0.985 1.00 0.00 C ATOM 0 H VAL A 11 -1.759 -1.374 1.783 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.116 -2.954 -0.745 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.374 -0.500 -0.167 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.179 -0.389 -2.617 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.425 -1.942 -1.992 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.176 -1.856 -2.765 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.064 0.762 -1.476 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.059 -0.708 -1.605 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.790 0.048 -0.016 1.00 0.00 H new ATOM 89 N ARG A 12 0.242 -3.891 -0.703 1.00 0.00 N ATOM 90 CA ARG A 12 1.473 -4.683 -0.458 1.00 0.00 C ATOM 91 C ARG A 12 1.908 -5.360 -1.759 1.00 0.00 C ATOM 92 O ARG A 12 2.417 -6.463 -1.756 1.00 0.00 O ATOM 93 CB ARG A 12 1.192 -5.745 0.604 1.00 0.00 C ATOM 94 CG ARG A 12 2.192 -5.602 1.752 1.00 0.00 C ATOM 95 CD ARG A 12 1.553 -6.101 3.048 1.00 0.00 C ATOM 96 NE ARG A 12 2.052 -7.473 3.347 1.00 0.00 N ATOM 97 CZ ARG A 12 2.119 -7.886 4.582 1.00 0.00 C ATOM 98 NH1 ARG A 12 2.558 -7.086 5.514 1.00 0.00 N ATOM 99 NH2 ARG A 12 1.750 -9.100 4.884 1.00 0.00 N ATOM 0 H ARG A 12 -0.167 -4.001 -1.631 1.00 0.00 H new ATOM 0 HA ARG A 12 2.268 -4.024 -0.108 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.174 -5.637 0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.266 -6.740 0.166 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.095 -6.173 1.536 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.492 -4.560 1.860 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.795 -5.427 3.869 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.467 -6.109 2.952 1.00 0.00 H new ATOM 0 HE ARG A 12 2.341 -8.088 2.586 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.849 -6.138 5.277 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.610 -7.409 6.480 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.409 -9.726 4.154 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.802 -9.424 5.850 1.00 0.00 H new ATOM 195 N GLY A 18 1.780 -1.735 3.218 1.00 0.00 N ATOM 196 CA GLY A 18 0.764 -1.989 4.276 1.00 0.00 C ATOM 197 C GLY A 18 -0.429 -1.057 4.073 1.00 0.00 C ATOM 198 O GLY A 18 -0.705 -0.615 2.976 1.00 0.00 O ATOM 0 HA2 GLY A 18 0.437 -3.028 4.239 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.201 -1.827 5.261 1.00 0.00 H new ATOM 202 N ILE A 19 -1.148 -0.770 5.120 1.00 0.00 N ATOM 203 CA ILE A 19 -2.329 0.110 4.987 1.00 0.00 C ATOM 204 C ILE A 19 -1.918 1.583 5.015 1.00 0.00 C ATOM 205 O ILE A 19 -1.304 2.046 5.956 1.00 0.00 O ATOM 206 CB ILE A 19 -3.294 -0.167 6.134 1.00 0.00 C ATOM 207 CG1 ILE A 19 -3.395 -1.682 6.344 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.669 0.411 5.785 1.00 0.00 C ATOM 209 CD1 ILE A 19 -4.655 -2.024 7.143 1.00 0.00 C ATOM 0 H ILE A 19 -0.964 -1.111 6.064 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.811 -0.097 4.032 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.935 0.300 7.051 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.419 -2.189 5.379 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.512 -2.043 6.872 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.364 0.216 6.602 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.583 1.487 5.631 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -5.040 -0.058 4.874 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.714 -3.103 7.285 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.614 -1.532 8.115 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.535 -1.681 6.599 1.00 0.00 H new ATOM 221 N TYR A 20 -2.277 2.330 4.005 1.00 0.00 N ATOM 222 CA TYR A 20 -1.931 3.779 3.995 1.00 0.00 C ATOM 223 C TYR A 20 -3.114 4.564 4.523 1.00 0.00 C ATOM 224 O TYR A 20 -4.126 4.013 4.909 1.00 0.00 O ATOM 225 CB TYR A 20 -1.673 4.277 2.579 1.00 0.00 C ATOM 226 CG TYR A 20 -0.828 3.286 1.819 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.339 2.778 2.399 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.208 2.879 0.537 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.127 1.859 1.695 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.421 1.961 -0.167 1.00 0.00 C ATOM 231 CZ TYR A 20 0.746 1.451 0.411 1.00 0.00 C ATOM 232 OH TYR A 20 1.519 0.546 -0.286 1.00 0.00 O ATOM 0 H TYR A 20 -2.793 2.000 3.190 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.037 3.914 4.604 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.620 4.429 2.062 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.170 5.243 2.613 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.632 3.094 3.389 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.109 3.273 0.090 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.028 1.465 2.142 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.715 1.646 -1.157 1.00 0.00 H new ATOM 0 HH TYR A 20 1.711 -0.228 0.284 1.00 0.00 H new ATOM 242 N ASN A 21 -2.985 5.854 4.528 1.00 0.00 N ATOM 243 CA ASN A 21 -4.063 6.723 5.010 1.00 0.00 C ATOM 244 C ASN A 21 -3.835 8.093 4.384 1.00 0.00 C ATOM 245 O ASN A 21 -3.622 9.076 5.064 1.00 0.00 O ATOM 246 CB ASN A 21 -3.916 6.794 6.508 1.00 0.00 C ATOM 247 CG ASN A 21 -4.850 7.861 7.082 1.00 0.00 C ATOM 248 OD1 ASN A 21 -5.493 8.582 6.347 1.00 0.00 O ATOM 249 ND2 ASN A 21 -4.955 7.990 8.377 1.00 0.00 N ATOM 0 H ASN A 21 -2.152 6.348 4.208 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.059 6.364 4.752 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.146 5.824 6.949 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.883 7.026 6.769 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.577 8.696 8.770 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.415 7.385 8.995 1.00 0.00 H new ATOM 256 N THR A 22 -3.831 8.153 3.081 1.00 0.00 N ATOM 257 CA THR A 22 -3.566 9.440 2.410 1.00 0.00 C ATOM 258 C THR A 22 -4.072 9.413 0.973 1.00 0.00 C ATOM 259 O THR A 22 -4.379 8.374 0.424 1.00 0.00 O ATOM 260 CB THR A 22 -2.058 9.678 2.379 1.00 0.00 C ATOM 261 OG1 THR A 22 -1.457 9.056 3.507 1.00 0.00 O ATOM 262 CG2 THR A 22 -1.774 11.173 2.406 1.00 0.00 C ATOM 0 H THR A 22 -4.001 7.363 2.459 1.00 0.00 H new ATOM 0 HA THR A 22 -4.079 10.231 2.958 1.00 0.00 H new ATOM 0 HB THR A 22 -1.643 9.251 1.466 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.577 9.455 3.671 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.697 11.339 2.384 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.232 11.646 1.537 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.189 11.606 3.316 1.00 0.00 H new ATOM 270 N TRP A 23 -4.112 10.556 0.350 1.00 0.00 N ATOM 271 CA TRP A 23 -4.523 10.615 -1.073 1.00 0.00 C ATOM 272 C TRP A 23 -3.324 10.176 -1.897 1.00 0.00 C ATOM 273 O TRP A 23 -3.403 9.312 -2.748 1.00 0.00 O ATOM 274 CB TRP A 23 -4.899 12.048 -1.437 1.00 0.00 C ATOM 275 CG TRP A 23 -5.276 12.117 -2.880 1.00 0.00 C ATOM 276 CD1 TRP A 23 -4.872 13.075 -3.745 1.00 0.00 C ATOM 277 CD2 TRP A 23 -6.123 11.210 -3.640 1.00 0.00 C ATOM 278 NE1 TRP A 23 -5.420 12.813 -4.990 1.00 0.00 N ATOM 279 CE2 TRP A 23 -6.199 11.674 -4.974 1.00 0.00 C ATOM 280 CE3 TRP A 23 -6.826 10.043 -3.302 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -6.947 11.000 -5.941 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -7.580 9.361 -4.270 1.00 0.00 C ATOM 283 CH2 TRP A 23 -7.641 9.839 -5.587 1.00 0.00 C ATOM 0 H TRP A 23 -3.876 11.455 0.770 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.384 9.974 -1.261 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.730 12.385 -0.817 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.061 12.716 -1.237 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.228 13.908 -3.505 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.267 13.391 -5.817 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.787 9.667 -2.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.989 11.372 -6.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.116 8.463 -3.999 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.224 9.311 -6.327 1.00 0.00 H new ATOM 294 N ASN A 24 -2.203 10.777 -1.621 1.00 0.00 N ATOM 295 CA ASN A 24 -0.959 10.433 -2.341 1.00 0.00 C ATOM 296 C ASN A 24 -0.648 8.956 -2.123 1.00 0.00 C ATOM 297 O ASN A 24 -0.643 8.172 -3.050 1.00 0.00 O ATOM 298 CB ASN A 24 0.197 11.279 -1.805 1.00 0.00 C ATOM 299 CG ASN A 24 0.001 12.738 -2.221 1.00 0.00 C ATOM 300 OD1 ASN A 24 -0.266 13.024 -3.372 1.00 0.00 O ATOM 301 ND2 ASN A 24 0.126 13.680 -1.327 1.00 0.00 N ATOM 0 H ASN A 24 -2.100 11.504 -0.913 1.00 0.00 H new ATOM 0 HA ASN A 24 -1.087 10.631 -3.405 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.243 11.203 -0.719 1.00 0.00 H new ATOM 0 HB3 ASN A 24 1.145 10.904 -2.191 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -0.000 14.656 -1.594 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.350 13.440 -0.361 1.00 0.00 H new ATOM 308 N GLU A 25 -0.404 8.566 -0.900 1.00 0.00 N ATOM 309 CA GLU A 25 -0.109 7.140 -0.616 1.00 0.00 C ATOM 310 C GLU A 25 -1.086 6.274 -1.403 1.00 0.00 C ATOM 311 O GLU A 25 -0.727 5.289 -2.014 1.00 0.00 O ATOM 312 CB GLU A 25 -0.308 6.886 0.875 1.00 0.00 C ATOM 313 CG GLU A 25 0.689 7.713 1.686 1.00 0.00 C ATOM 314 CD GLU A 25 2.073 7.652 1.033 1.00 0.00 C ATOM 315 OE1 GLU A 25 2.347 8.494 0.192 1.00 0.00 O ATOM 316 OE2 GLU A 25 2.836 6.768 1.386 1.00 0.00 O ATOM 0 H GLU A 25 -0.397 9.180 -0.085 1.00 0.00 H new ATOM 0 HA GLU A 25 0.916 6.901 -0.901 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.327 7.145 1.163 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.175 5.826 1.092 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.352 8.748 1.747 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.742 7.335 2.707 1.00 0.00 H new ATOM 323 N CYS A 26 -2.326 6.656 -1.397 1.00 0.00 N ATOM 324 CA CYS A 26 -3.355 5.887 -2.130 1.00 0.00 C ATOM 325 C CYS A 26 -3.047 5.922 -3.624 1.00 0.00 C ATOM 326 O CYS A 26 -2.354 5.075 -4.153 1.00 0.00 O ATOM 327 CB CYS A 26 -4.718 6.522 -1.821 1.00 0.00 C ATOM 328 SG CYS A 26 -5.946 6.055 -3.065 1.00 0.00 S ATOM 0 H CYS A 26 -2.674 7.481 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.366 4.842 -1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.056 6.205 -0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.620 7.607 -1.791 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.445 4.892 -2.767 1.00 0.00 H new ATOM 334 N LYS A 27 -3.550 6.897 -4.291 1.00 0.00 N ATOM 335 CA LYS A 27 -3.309 7.035 -5.738 1.00 0.00 C ATOM 336 C LYS A 27 -1.833 6.787 -6.067 1.00 0.00 C ATOM 337 O LYS A 27 -1.506 5.975 -6.909 1.00 0.00 O ATOM 338 CB LYS A 27 -3.686 8.456 -6.076 1.00 0.00 C ATOM 339 CG LYS A 27 -5.091 8.493 -6.682 1.00 0.00 C ATOM 340 CD LYS A 27 -5.114 7.664 -7.968 1.00 0.00 C ATOM 341 CE LYS A 27 -6.381 7.988 -8.762 1.00 0.00 C ATOM 342 NZ LYS A 27 -6.227 7.504 -10.163 1.00 0.00 N ATOM 0 H LYS A 27 -4.136 7.627 -3.886 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.889 6.311 -6.311 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.651 9.074 -5.179 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.966 8.875 -6.779 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.816 8.099 -5.970 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.380 9.522 -6.895 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.230 7.880 -8.569 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.084 6.601 -7.729 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.246 7.516 -8.296 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.562 9.063 -8.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.842 8.059 -10.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -5.237 7.615 -10.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.494 6.500 -10.215 1.00 0.00 H new ATOM 356 N ASN A 28 -0.940 7.482 -5.417 1.00 0.00 N ATOM 357 CA ASN A 28 0.509 7.284 -5.704 1.00 0.00 C ATOM 358 C ASN A 28 0.831 5.790 -5.703 1.00 0.00 C ATOM 359 O ASN A 28 1.502 5.290 -6.584 1.00 0.00 O ATOM 360 CB ASN A 28 1.346 7.984 -4.631 1.00 0.00 C ATOM 361 CG ASN A 28 2.736 8.303 -5.185 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.877 9.118 -6.075 1.00 0.00 O ATOM 363 ND2 ASN A 28 3.779 7.692 -4.690 1.00 0.00 N ATOM 0 H ASN A 28 -1.151 8.177 -4.701 1.00 0.00 H new ATOM 0 HA ASN A 28 0.743 7.707 -6.681 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.852 8.902 -4.313 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.433 7.347 -3.751 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.710 7.899 -5.051 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.662 7.008 -3.943 1.00 0.00 H new ATOM 370 N GLN A 29 0.362 5.071 -4.718 1.00 0.00 N ATOM 371 CA GLN A 29 0.650 3.613 -4.666 1.00 0.00 C ATOM 372 C GLN A 29 -0.165 2.890 -5.741 1.00 0.00 C ATOM 373 O GLN A 29 0.180 1.806 -6.168 1.00 0.00 O ATOM 374 CB GLN A 29 0.285 3.078 -3.281 1.00 0.00 C ATOM 375 CG GLN A 29 1.227 3.699 -2.244 1.00 0.00 C ATOM 376 CD GLN A 29 2.589 3.003 -2.309 1.00 0.00 C ATOM 377 OE1 GLN A 29 3.032 2.607 -3.368 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.277 2.838 -1.212 1.00 0.00 N ATOM 0 H GLN A 29 -0.206 5.431 -3.951 1.00 0.00 H new ATOM 0 HA GLN A 29 1.710 3.439 -4.851 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.750 3.322 -3.044 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.368 1.991 -3.263 1.00 0.00 H new ATOM 0 HG2 GLN A 29 1.343 4.766 -2.435 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.803 3.598 -1.245 1.00 0.00 H new ATOM 0 HE21 GLN A 29 2.905 3.170 -0.322 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.186 2.377 -1.245 1.00 0.00 H new ATOM 387 N VAL A 30 -1.239 3.482 -6.189 1.00 0.00 N ATOM 388 CA VAL A 30 -2.064 2.827 -7.241 1.00 0.00 C ATOM 389 C VAL A 30 -2.771 3.889 -8.086 1.00 0.00 C ATOM 390 O VAL A 30 -3.947 4.147 -7.922 1.00 0.00 O ATOM 391 CB VAL A 30 -3.101 1.917 -6.584 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.405 0.681 -6.026 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.779 2.665 -5.441 1.00 0.00 C ATOM 0 H VAL A 30 -1.579 4.390 -5.872 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.417 2.233 -7.886 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.845 1.620 -7.323 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.142 0.029 -5.556 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.910 0.145 -6.836 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.664 0.984 -5.286 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.519 2.018 -4.971 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.032 2.957 -4.703 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.271 3.556 -5.831 1.00 0.00 H new ATOM 403 N ASP A 31 -2.062 4.499 -8.995 1.00 0.00 N ATOM 404 CA ASP A 31 -2.690 5.536 -9.859 1.00 0.00 C ATOM 405 C ASP A 31 -2.719 5.032 -11.303 1.00 0.00 C ATOM 406 O ASP A 31 -1.921 5.432 -12.126 1.00 0.00 O ATOM 407 CB ASP A 31 -1.872 6.828 -9.787 1.00 0.00 C ATOM 408 CG ASP A 31 -2.399 7.821 -10.823 1.00 0.00 C ATOM 409 OD1 ASP A 31 -3.585 7.780 -11.106 1.00 0.00 O ATOM 410 OD2 ASP A 31 -1.606 8.606 -11.319 1.00 0.00 O ATOM 0 H ASP A 31 -1.074 4.324 -9.177 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.706 5.733 -9.516 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.939 7.258 -8.788 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.819 6.616 -9.973 1.00 0.00 H new ATOM 415 N GLY A 32 -3.629 4.150 -11.612 1.00 0.00 N ATOM 416 CA GLY A 32 -3.702 3.615 -13.001 1.00 0.00 C ATOM 417 C GLY A 32 -3.175 2.179 -13.017 1.00 0.00 C ATOM 418 O GLY A 32 -2.520 1.757 -13.950 1.00 0.00 O ATOM 0 H GLY A 32 -4.324 3.777 -10.965 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.731 3.641 -13.360 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.114 4.238 -13.675 1.00 0.00 H new ATOM 422 N TYR A 33 -3.447 1.430 -11.984 1.00 0.00 N ATOM 423 CA TYR A 33 -2.962 0.034 -11.926 1.00 0.00 C ATOM 424 C TYR A 33 -4.153 -0.925 -11.901 1.00 0.00 C ATOM 425 O TYR A 33 -4.688 -1.237 -10.855 1.00 0.00 O ATOM 426 CB TYR A 33 -2.127 -0.169 -10.659 1.00 0.00 C ATOM 427 CG TYR A 33 -0.900 0.708 -10.703 1.00 0.00 C ATOM 428 CD1 TYR A 33 -1.029 2.099 -10.799 1.00 0.00 C ATOM 429 CD2 TYR A 33 0.373 0.126 -10.645 1.00 0.00 C ATOM 430 CE1 TYR A 33 0.111 2.907 -10.837 1.00 0.00 C ATOM 431 CE2 TYR A 33 1.514 0.934 -10.683 1.00 0.00 C ATOM 432 CZ TYR A 33 1.385 2.325 -10.779 1.00 0.00 C ATOM 433 OH TYR A 33 2.511 3.122 -10.815 1.00 0.00 O ATOM 0 H TYR A 33 -3.989 1.733 -11.175 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.349 -0.167 -12.805 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.723 0.070 -9.778 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.833 -1.215 -10.571 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.010 2.548 -10.844 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.473 -0.947 -10.571 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.010 3.980 -10.911 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.495 0.485 -10.638 1.00 0.00 H new ATOM 0 HH TYR A 33 3.312 2.559 -10.764 1.00 0.00 H new ATOM 443 N GLY A 34 -4.572 -1.400 -13.040 1.00 0.00 N ATOM 444 CA GLY A 34 -5.727 -2.340 -13.073 1.00 0.00 C ATOM 445 C GLY A 34 -5.284 -3.720 -12.588 1.00 0.00 C ATOM 446 O GLY A 34 -6.088 -4.610 -12.401 1.00 0.00 O ATOM 0 H GLY A 34 -4.165 -1.179 -13.949 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.532 -1.964 -12.442 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.122 -2.410 -14.086 1.00 0.00 H new ATOM 450 N GLY A 35 -4.011 -3.905 -12.385 1.00 0.00 N ATOM 451 CA GLY A 35 -3.515 -5.231 -11.917 1.00 0.00 C ATOM 452 C GLY A 35 -2.789 -5.073 -10.580 1.00 0.00 C ATOM 453 O GLY A 35 -2.480 -6.043 -9.915 1.00 0.00 O ATOM 0 H GLY A 35 -3.291 -3.196 -12.522 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.350 -5.923 -11.808 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -2.841 -5.659 -12.659 1.00 0.00 H new ATOM 457 N ALA A 36 -2.511 -3.863 -10.177 1.00 0.00 N ATOM 458 CA ALA A 36 -1.801 -3.659 -8.882 1.00 0.00 C ATOM 459 C ALA A 36 -2.498 -4.449 -7.787 1.00 0.00 C ATOM 460 O ALA A 36 -3.695 -4.655 -7.820 1.00 0.00 O ATOM 461 CB ALA A 36 -1.844 -2.186 -8.478 1.00 0.00 C ATOM 0 H ALA A 36 -2.744 -3.010 -10.686 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.769 -3.988 -9.007 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.322 -2.053 -7.531 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.360 -1.584 -9.247 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.881 -1.869 -8.368 1.00 0.00 H new ATOM 467 N ILE A 37 -1.771 -4.846 -6.787 1.00 0.00 N ATOM 468 CA ILE A 37 -2.415 -5.565 -5.666 1.00 0.00 C ATOM 469 C ILE A 37 -2.842 -4.511 -4.660 1.00 0.00 C ATOM 470 O ILE A 37 -2.077 -3.627 -4.325 1.00 0.00 O ATOM 471 CB ILE A 37 -1.437 -6.551 -5.007 1.00 0.00 C ATOM 472 CG1 ILE A 37 -2.226 -7.762 -4.517 1.00 0.00 C ATOM 473 CG2 ILE A 37 -0.746 -5.895 -3.807 1.00 0.00 C ATOM 474 CD1 ILE A 37 -3.363 -7.279 -3.610 1.00 0.00 C ATOM 0 H ILE A 37 -0.765 -4.704 -6.699 1.00 0.00 H new ATOM 0 HA ILE A 37 -3.265 -6.145 -6.025 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.681 -6.848 -5.734 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.629 -8.317 -5.364 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.572 -8.443 -3.972 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.057 -6.606 -3.351 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.194 -5.017 -4.141 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.496 -5.596 -3.075 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.934 -8.137 -3.254 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.946 -6.742 -2.758 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -4.019 -6.614 -4.172 1.00 0.00 H new ATOM 486 N TYR A 38 -4.031 -4.573 -4.169 1.00 0.00 N ATOM 487 CA TYR A 38 -4.426 -3.538 -3.194 1.00 0.00 C ATOM 488 C TYR A 38 -5.803 -3.799 -2.589 1.00 0.00 C ATOM 489 O TYR A 38 -6.704 -4.306 -3.228 1.00 0.00 O ATOM 490 CB TYR A 38 -4.408 -2.184 -3.900 1.00 0.00 C ATOM 491 CG TYR A 38 -5.670 -1.965 -4.732 1.00 0.00 C ATOM 492 CD1 TYR A 38 -6.924 -1.800 -4.115 1.00 0.00 C ATOM 493 CD2 TYR A 38 -5.574 -1.897 -6.125 1.00 0.00 C ATOM 494 CE1 TYR A 38 -8.068 -1.569 -4.886 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.718 -1.665 -6.899 1.00 0.00 C ATOM 496 CZ TYR A 38 -7.965 -1.500 -6.281 1.00 0.00 C ATOM 497 OH TYR A 38 -9.093 -1.272 -7.046 1.00 0.00 O ATOM 0 H TYR A 38 -4.735 -5.277 -4.391 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.717 -3.554 -2.366 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.317 -1.389 -3.160 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.531 -2.121 -4.545 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.004 -1.852 -3.039 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.615 -2.024 -6.606 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -9.028 -1.444 -4.407 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.639 -1.613 -7.975 1.00 0.00 H new ATOM 0 HH TYR A 38 -8.847 -1.252 -7.994 1.00 0.00 H new ATOM 507 N LYS A 39 -5.961 -3.405 -1.356 1.00 0.00 N ATOM 508 CA LYS A 39 -7.262 -3.555 -0.656 1.00 0.00 C ATOM 509 C LYS A 39 -7.682 -2.162 -0.186 1.00 0.00 C ATOM 510 O LYS A 39 -7.439 -1.773 0.942 1.00 0.00 O ATOM 511 CB LYS A 39 -7.102 -4.483 0.550 1.00 0.00 C ATOM 512 CG LYS A 39 -7.689 -5.856 0.219 1.00 0.00 C ATOM 513 CD LYS A 39 -6.697 -6.644 -0.638 1.00 0.00 C ATOM 514 CE LYS A 39 -7.425 -7.797 -1.333 1.00 0.00 C ATOM 515 NZ LYS A 39 -7.821 -7.382 -2.709 1.00 0.00 N ATOM 0 H LYS A 39 -5.225 -2.976 -0.794 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.012 -3.986 -1.319 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.048 -4.580 0.811 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.607 -4.059 1.418 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.905 -6.401 1.138 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.633 -5.741 -0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -6.240 -5.989 -1.380 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.891 -7.032 -0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.779 -8.674 -1.379 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.308 -8.081 -0.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.858 -7.374 -2.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.452 -6.429 -2.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.429 -8.053 -3.400 1.00 0.00 H new ATOM 529 N LYS A 40 -8.278 -1.400 -1.057 1.00 0.00 N ATOM 530 CA LYS A 40 -8.690 -0.018 -0.694 1.00 0.00 C ATOM 531 C LYS A 40 -9.530 -0.041 0.579 1.00 0.00 C ATOM 532 O LYS A 40 -10.259 -0.977 0.842 1.00 0.00 O ATOM 533 CB LYS A 40 -9.498 0.575 -1.844 1.00 0.00 C ATOM 534 CG LYS A 40 -9.997 1.965 -1.474 1.00 0.00 C ATOM 535 CD LYS A 40 -9.277 3.017 -2.320 1.00 0.00 C ATOM 536 CE LYS A 40 -9.938 4.382 -2.111 1.00 0.00 C ATOM 537 NZ LYS A 40 -10.973 4.601 -3.161 1.00 0.00 N ATOM 0 H LYS A 40 -8.499 -1.678 -2.013 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.806 0.594 -0.514 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.882 0.629 -2.741 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.343 -0.073 -2.076 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.073 2.030 -1.635 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.821 2.154 -0.415 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.224 3.065 -2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.316 2.740 -3.374 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.393 4.430 -1.122 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.188 5.171 -2.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.421 5.528 -3.018 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.526 4.573 -4.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -11.694 3.854 -3.099 1.00 0.00 H new ATOM 551 N PHE A 41 -9.427 0.985 1.375 1.00 0.00 N ATOM 552 CA PHE A 41 -10.215 1.029 2.639 1.00 0.00 C ATOM 553 C PHE A 41 -10.363 2.464 3.143 1.00 0.00 C ATOM 554 O PHE A 41 -9.666 3.373 2.723 1.00 0.00 O ATOM 555 CB PHE A 41 -9.514 0.203 3.704 1.00 0.00 C ATOM 556 CG PHE A 41 -10.218 -1.123 3.819 1.00 0.00 C ATOM 557 CD1 PHE A 41 -11.492 -1.182 4.391 1.00 0.00 C ATOM 558 CD2 PHE A 41 -9.606 -2.289 3.345 1.00 0.00 C ATOM 559 CE1 PHE A 41 -12.157 -2.406 4.491 1.00 0.00 C ATOM 560 CE2 PHE A 41 -10.270 -3.517 3.447 1.00 0.00 C ATOM 561 CZ PHE A 41 -11.547 -3.576 4.021 1.00 0.00 C ATOM 0 H PHE A 41 -8.831 1.796 1.206 1.00 0.00 H new ATOM 0 HA PHE A 41 -11.206 0.623 2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.467 0.055 3.440 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.531 0.725 4.661 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.962 -0.281 4.756 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.623 -2.241 2.901 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -13.142 -2.450 4.931 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -9.799 -4.418 3.084 1.00 0.00 H new ATOM 0 HZ PHE A 41 -12.060 -4.523 4.101 1.00 0.00 H new ATOM 571 N ASN A 42 -11.267 2.660 4.060 1.00 0.00 N ATOM 572 CA ASN A 42 -11.488 4.009 4.632 1.00 0.00 C ATOM 573 C ASN A 42 -11.463 3.886 6.150 1.00 0.00 C ATOM 574 O ASN A 42 -12.156 4.586 6.861 1.00 0.00 O ATOM 575 CB ASN A 42 -12.851 4.512 4.181 1.00 0.00 C ATOM 576 CG ASN A 42 -12.697 5.882 3.519 1.00 0.00 C ATOM 577 OD1 ASN A 42 -11.608 6.417 3.452 1.00 0.00 O ATOM 578 ND2 ASN A 42 -13.746 6.477 3.021 1.00 0.00 N ATOM 0 H ASN A 42 -11.869 1.930 4.441 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.718 4.705 4.301 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.297 3.806 3.480 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.525 4.583 5.035 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -13.651 7.390 2.576 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -14.661 6.029 3.076 1.00 0.00 H new ATOM 585 N SER A 43 -10.671 2.980 6.645 1.00 0.00 N ATOM 586 CA SER A 43 -10.588 2.770 8.109 1.00 0.00 C ATOM 587 C SER A 43 -9.535 1.699 8.388 1.00 0.00 C ATOM 588 O SER A 43 -9.814 0.518 8.342 1.00 0.00 O ATOM 589 CB SER A 43 -11.947 2.302 8.629 1.00 0.00 C ATOM 590 OG SER A 43 -11.752 1.320 9.638 1.00 0.00 O ATOM 0 H SER A 43 -10.072 2.370 6.089 1.00 0.00 H new ATOM 0 HA SER A 43 -10.313 3.699 8.609 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.506 3.147 9.031 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.539 1.888 7.812 1.00 0.00 H new ATOM 0 HG SER A 43 -12.605 1.135 10.084 1.00 0.00 H new ATOM 596 N TYR A 44 -8.329 2.112 8.665 1.00 0.00 N ATOM 597 CA TYR A 44 -7.230 1.139 8.945 1.00 0.00 C ATOM 598 C TYR A 44 -7.769 -0.066 9.722 1.00 0.00 C ATOM 599 O TYR A 44 -7.261 -1.163 9.615 1.00 0.00 O ATOM 600 CB TYR A 44 -6.155 1.836 9.781 1.00 0.00 C ATOM 601 CG TYR A 44 -5.125 0.825 10.227 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.175 0.354 9.317 1.00 0.00 C ATOM 603 CD2 TYR A 44 -5.122 0.362 11.548 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.219 -0.583 9.725 1.00 0.00 C ATOM 605 CE2 TYR A 44 -4.166 -0.576 11.957 1.00 0.00 C ATOM 606 CZ TYR A 44 -3.214 -1.048 11.046 1.00 0.00 C ATOM 607 OH TYR A 44 -2.272 -1.972 11.448 1.00 0.00 O ATOM 0 H TYR A 44 -8.053 3.093 8.710 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.811 0.790 8.001 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.678 2.622 9.196 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.609 2.315 10.649 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.179 0.713 8.298 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.856 0.728 12.251 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.485 -0.947 9.021 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.163 -0.935 12.975 1.00 0.00 H new ATOM 0 HH TYR A 44 -2.466 -2.259 12.365 1.00 0.00 H new ATOM 617 N GLU A 45 -8.792 0.131 10.505 1.00 0.00 N ATOM 618 CA GLU A 45 -9.359 -1.002 11.292 1.00 0.00 C ATOM 619 C GLU A 45 -9.992 -2.026 10.347 1.00 0.00 C ATOM 620 O GLU A 45 -9.932 -3.218 10.581 1.00 0.00 O ATOM 621 CB GLU A 45 -10.417 -0.471 12.259 1.00 0.00 C ATOM 622 CG GLU A 45 -9.726 0.220 13.437 1.00 0.00 C ATOM 623 CD GLU A 45 -9.215 -0.836 14.418 1.00 0.00 C ATOM 624 OE1 GLU A 45 -9.898 -1.832 14.595 1.00 0.00 O ATOM 625 OE2 GLU A 45 -8.149 -0.634 14.976 1.00 0.00 O ATOM 0 H GLU A 45 -9.261 1.027 10.635 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.560 -1.484 11.856 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.075 0.231 11.746 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -11.041 -1.289 12.618 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.897 0.831 13.079 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.423 0.891 13.939 1.00 0.00 H new ATOM 632 N GLN A 46 -10.586 -1.579 9.273 1.00 0.00 N ATOM 633 CA GLN A 46 -11.199 -2.524 8.320 1.00 0.00 C ATOM 634 C GLN A 46 -10.086 -3.116 7.476 1.00 0.00 C ATOM 635 O GLN A 46 -9.900 -4.316 7.401 1.00 0.00 O ATOM 636 CB GLN A 46 -12.192 -1.776 7.430 1.00 0.00 C ATOM 637 CG GLN A 46 -13.245 -1.088 8.302 1.00 0.00 C ATOM 638 CD GLN A 46 -14.641 -1.401 7.760 1.00 0.00 C ATOM 639 OE1 GLN A 46 -15.486 -1.903 8.477 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.922 -1.122 6.517 1.00 0.00 N ATOM 0 H GLN A 46 -10.669 -0.594 9.021 1.00 0.00 H new ATOM 0 HA GLN A 46 -11.733 -3.315 8.847 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.668 -1.037 6.824 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -12.673 -2.470 6.741 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -13.159 -1.430 9.333 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.079 -0.011 8.309 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.213 -0.701 5.916 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.850 -1.325 6.146 1.00 0.00 H new ATOM 649 N ALA A 47 -9.326 -2.264 6.868 1.00 0.00 N ATOM 650 CA ALA A 47 -8.191 -2.729 6.045 1.00 0.00 C ATOM 651 C ALA A 47 -7.337 -3.663 6.895 1.00 0.00 C ATOM 652 O ALA A 47 -7.064 -4.789 6.529 1.00 0.00 O ATOM 653 CB ALA A 47 -7.362 -1.517 5.616 1.00 0.00 C ATOM 0 H ALA A 47 -9.444 -1.252 6.907 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.546 -3.254 5.158 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.521 -1.849 5.007 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.985 -0.837 5.034 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.989 -1.000 6.500 1.00 0.00 H new ATOM 659 N LYS A 48 -6.928 -3.198 8.042 1.00 0.00 N ATOM 660 CA LYS A 48 -6.105 -4.053 8.942 1.00 0.00 C ATOM 661 C LYS A 48 -6.855 -5.358 9.182 1.00 0.00 C ATOM 662 O LYS A 48 -6.352 -6.433 8.920 1.00 0.00 O ATOM 663 CB LYS A 48 -5.881 -3.343 10.278 1.00 0.00 C ATOM 664 CG LYS A 48 -4.764 -4.050 11.047 1.00 0.00 C ATOM 665 CD LYS A 48 -5.375 -4.968 12.107 1.00 0.00 C ATOM 666 CE LYS A 48 -5.905 -4.125 13.270 1.00 0.00 C ATOM 667 NZ LYS A 48 -5.449 -4.716 14.562 1.00 0.00 N ATOM 0 H LYS A 48 -7.128 -2.262 8.395 1.00 0.00 H new ATOM 0 HA LYS A 48 -5.137 -4.249 8.482 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.617 -2.299 10.108 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.800 -3.348 10.864 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.147 -4.630 10.361 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.112 -3.315 11.519 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -6.184 -5.555 11.672 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -4.626 -5.674 12.467 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.548 -3.099 13.181 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -6.994 -4.088 13.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -5.809 -4.143 15.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.810 -5.688 14.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.409 -4.729 14.590 1.00 0.00 H new ATOM 681 N SER A 49 -8.064 -5.272 9.666 1.00 0.00 N ATOM 682 CA SER A 49 -8.852 -6.504 9.907 1.00 0.00 C ATOM 683 C SER A 49 -8.744 -7.400 8.675 1.00 0.00 C ATOM 684 O SER A 49 -8.798 -8.611 8.764 1.00 0.00 O ATOM 685 CB SER A 49 -10.317 -6.137 10.149 1.00 0.00 C ATOM 686 OG SER A 49 -11.089 -7.327 10.244 1.00 0.00 O ATOM 0 H SER A 49 -8.536 -4.400 9.904 1.00 0.00 H new ATOM 0 HA SER A 49 -8.468 -7.027 10.783 1.00 0.00 H new ATOM 0 HB2 SER A 49 -10.411 -5.554 11.065 1.00 0.00 H new ATOM 0 HB3 SER A 49 -10.687 -5.514 9.335 1.00 0.00 H new ATOM 0 HG SER A 49 -12.028 -7.096 10.401 1.00 0.00 H new ATOM 692 N PHE A 50 -8.579 -6.808 7.523 1.00 0.00 N ATOM 693 CA PHE A 50 -8.455 -7.611 6.281 1.00 0.00 C ATOM 694 C PHE A 50 -7.057 -8.218 6.218 1.00 0.00 C ATOM 695 O PHE A 50 -6.885 -9.382 5.915 1.00 0.00 O ATOM 696 CB PHE A 50 -8.666 -6.705 5.069 1.00 0.00 C ATOM 697 CG PHE A 50 -9.801 -7.240 4.228 1.00 0.00 C ATOM 698 CD1 PHE A 50 -11.089 -7.335 4.769 1.00 0.00 C ATOM 699 CD2 PHE A 50 -9.565 -7.638 2.907 1.00 0.00 C ATOM 700 CE1 PHE A 50 -12.141 -7.831 3.988 1.00 0.00 C ATOM 701 CE2 PHE A 50 -10.617 -8.135 2.126 1.00 0.00 C ATOM 702 CZ PHE A 50 -11.905 -8.230 2.668 1.00 0.00 C ATOM 0 H PHE A 50 -8.525 -5.798 7.392 1.00 0.00 H new ATOM 0 HA PHE A 50 -9.203 -8.404 6.279 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.890 -5.689 5.396 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.753 -6.655 4.476 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -11.271 -7.026 5.788 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -8.572 -7.562 2.490 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -13.134 -7.905 4.405 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -10.435 -8.444 1.107 1.00 0.00 H new ATOM 0 HZ PHE A 50 -12.717 -8.612 2.066 1.00 0.00 H new ATOM 712 N LEU A 51 -6.053 -7.429 6.487 1.00 0.00 N ATOM 713 CA LEU A 51 -4.673 -7.936 6.427 1.00 0.00 C ATOM 714 C LEU A 51 -4.533 -9.216 7.261 1.00 0.00 C ATOM 715 O LEU A 51 -4.401 -10.300 6.728 1.00 0.00 O ATOM 716 CB LEU A 51 -3.722 -6.872 6.970 1.00 0.00 C ATOM 717 CG LEU A 51 -4.079 -5.488 6.420 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.927 -4.522 6.705 1.00 0.00 C ATOM 719 CD2 LEU A 51 -4.306 -5.560 4.910 1.00 0.00 C ATOM 0 H LEU A 51 -6.141 -6.447 6.747 1.00 0.00 H new ATOM 0 HA LEU A 51 -4.426 -8.164 5.390 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.769 -6.858 8.059 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -2.697 -7.122 6.698 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.992 -5.140 6.902 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.175 -3.535 6.316 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.764 -4.457 7.781 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.020 -4.885 6.222 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.559 -4.569 4.532 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.398 -5.913 4.422 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.123 -6.249 4.697 1.00 0.00 H new ATOM 731 N GLY A 52 -4.540 -9.103 8.565 1.00 0.00 N ATOM 732 CA GLY A 52 -4.384 -10.321 9.414 1.00 0.00 C ATOM 733 C GLY A 52 -5.485 -10.389 10.479 1.00 0.00 C ATOM 734 O GLY A 52 -5.764 -11.441 11.016 1.00 0.00 O ATOM 0 H GLY A 52 -4.646 -8.226 9.075 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.422 -11.213 8.788 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.406 -10.311 9.896 1.00 0.00 H new