USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 336 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR N :NH3+ -146:sc= 1.18 (180deg=0.363) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= -0.121 USER MOD Single : A 5 GLN : amide:sc= -0.863 K(o=-0.86,f=-2.7!) USER MOD Single : A 7 GLN : amide:sc= -0.0113 X(o=-0.011,f=-0.2) USER MOD Single : A 10 ASN : amide:sc= -0.0379 K(o=-0.038,f=-1.8!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 81:sc= -1.68! USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -134:sc= 0.0514 USER MOD Single : A 31 SER OG : rot 180:sc= 0.118 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 120:sc= -0.621 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.0972 X(o=-0.097,f=-0.0026) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 10.594 -13.097 -5.279 1.00 0.00 N ATOM 2 CA TYR A 1 10.257 -11.647 -5.295 1.00 0.00 C ATOM 3 C TYR A 1 10.548 -11.039 -3.922 1.00 0.00 C ATOM 4 O TYR A 1 10.570 -11.727 -2.920 1.00 0.00 O ATOM 5 CB TYR A 1 8.772 -11.472 -5.625 1.00 0.00 C ATOM 6 CG TYR A 1 7.937 -12.082 -4.523 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.629 -13.447 -4.553 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.471 -11.281 -3.474 1.00 0.00 C ATOM 9 CE1 TYR A 1 6.855 -14.011 -3.532 1.00 0.00 C ATOM 10 CE2 TYR A 1 6.696 -11.846 -2.453 1.00 0.00 C ATOM 11 CZ TYR A 1 6.387 -13.211 -2.482 1.00 0.00 C ATOM 12 OH TYR A 1 5.624 -13.768 -1.477 1.00 0.00 O ATOM 0 H1 TYR A 1 10.954 -13.380 -6.213 1.00 0.00 H new ATOM 0 H2 TYR A 1 11.322 -13.276 -4.558 1.00 0.00 H new ATOM 0 H3 TYR A 1 9.742 -13.649 -5.055 1.00 0.00 H new ATOM 0 HA TYR A 1 10.860 -11.143 -6.050 1.00 0.00 H new ATOM 0 HB2 TYR A 1 8.534 -10.414 -5.733 1.00 0.00 H new ATOM 0 HB3 TYR A 1 8.541 -11.949 -6.578 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.988 -14.065 -5.363 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.709 -10.228 -3.452 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.618 -15.065 -3.554 1.00 0.00 H new ATOM 0 HE2 TYR A 1 6.337 -11.228 -1.643 1.00 0.00 H new ATOM 0 HH TYR A 1 5.383 -13.075 -0.827 1.00 0.00 H new ATOM 24 N SER A 2 10.776 -9.757 -3.867 1.00 0.00 N ATOM 25 CA SER A 2 11.067 -9.108 -2.557 1.00 0.00 C ATOM 26 C SER A 2 10.600 -7.652 -2.595 1.00 0.00 C ATOM 27 O SER A 2 10.055 -7.191 -3.578 1.00 0.00 O ATOM 28 CB SER A 2 12.572 -9.153 -2.291 1.00 0.00 C ATOM 29 OG SER A 2 13.185 -10.055 -3.204 1.00 0.00 O ATOM 0 H SER A 2 10.774 -9.130 -4.672 1.00 0.00 H new ATOM 0 HA SER A 2 10.541 -9.638 -1.763 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.002 -8.158 -2.402 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.762 -9.470 -1.266 1.00 0.00 H new ATOM 0 HG SER A 2 14.150 -10.084 -3.037 1.00 0.00 H new ATOM 35 N ARG A 3 10.809 -6.925 -1.533 1.00 0.00 N ATOM 36 CA ARG A 3 10.376 -5.499 -1.507 1.00 0.00 C ATOM 37 C ARG A 3 8.849 -5.429 -1.564 1.00 0.00 C ATOM 38 O ARG A 3 8.279 -4.571 -2.212 1.00 0.00 O ATOM 39 CB ARG A 3 10.965 -4.766 -2.714 1.00 0.00 C ATOM 40 CG ARG A 3 12.447 -5.119 -2.853 1.00 0.00 C ATOM 41 CD ARG A 3 12.697 -5.751 -4.223 1.00 0.00 C ATOM 42 NE ARG A 3 12.676 -4.689 -5.269 1.00 0.00 N ATOM 43 CZ ARG A 3 12.570 -5.012 -6.530 1.00 0.00 C ATOM 44 NH1 ARG A 3 12.420 -6.262 -6.878 1.00 0.00 N ATOM 45 NH2 ARG A 3 12.613 -4.082 -7.445 1.00 0.00 N ATOM 0 H ARG A 3 11.261 -7.257 -0.681 1.00 0.00 H new ATOM 0 HA ARG A 3 10.727 -5.029 -0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 3 10.427 -5.045 -3.620 1.00 0.00 H new ATOM 0 HB3 ARG A 3 10.847 -3.689 -2.592 1.00 0.00 H new ATOM 0 HG2 ARG A 3 13.057 -4.223 -2.738 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.742 -5.810 -2.063 1.00 0.00 H new ATOM 0 HD2 ARG A 3 13.659 -6.264 -4.229 1.00 0.00 H new ATOM 0 HD3 ARG A 3 11.934 -6.501 -4.435 1.00 0.00 H new ATOM 0 HE ARG A 3 12.745 -3.708 -4.999 1.00 0.00 H new ATOM 0 HH11 ARG A 3 12.385 -6.990 -6.164 1.00 0.00 H new ATOM 0 HH12 ARG A 3 12.338 -6.511 -7.864 1.00 0.00 H new ATOM 0 HH21 ARG A 3 12.729 -3.105 -7.175 1.00 0.00 H new ATOM 0 HH22 ARG A 3 12.530 -4.332 -8.430 1.00 0.00 H new ATOM 59 N CYS A 4 8.180 -6.323 -0.888 1.00 0.00 N ATOM 60 CA CYS A 4 6.690 -6.309 -0.904 1.00 0.00 C ATOM 61 C CYS A 4 6.164 -6.341 0.532 1.00 0.00 C ATOM 62 O CYS A 4 6.860 -6.736 1.447 1.00 0.00 O ATOM 63 CB CYS A 4 6.174 -7.534 -1.662 1.00 0.00 C ATOM 64 SG CYS A 4 6.307 -7.242 -3.443 1.00 0.00 S ATOM 0 H CYS A 4 8.601 -7.062 -0.325 1.00 0.00 H new ATOM 0 HA CYS A 4 6.342 -5.403 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.750 -8.416 -1.383 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.137 -7.732 -1.392 1.00 0.00 H new ATOM 69 N GLN A 5 4.943 -5.932 0.738 1.00 0.00 N ATOM 70 CA GLN A 5 4.375 -5.943 2.115 1.00 0.00 C ATOM 71 C GLN A 5 3.452 -7.155 2.273 1.00 0.00 C ATOM 72 O GLN A 5 3.362 -7.994 1.400 1.00 0.00 O ATOM 73 CB GLN A 5 3.578 -4.659 2.350 1.00 0.00 C ATOM 74 CG GLN A 5 3.922 -4.089 3.729 1.00 0.00 C ATOM 75 CD GLN A 5 2.957 -2.951 4.069 1.00 0.00 C ATOM 76 OE1 GLN A 5 1.897 -2.845 3.486 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.283 -2.090 4.993 1.00 0.00 N ATOM 0 H GLN A 5 4.314 -5.590 0.012 1.00 0.00 H new ATOM 0 HA GLN A 5 5.184 -6.004 2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.809 -3.928 1.575 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.510 -4.865 2.286 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.857 -4.872 4.484 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.949 -3.723 3.737 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.173 -2.180 5.482 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.647 -1.327 5.226 1.00 0.00 H new ATOM 86 N LEU A 6 2.768 -7.250 3.380 1.00 0.00 N ATOM 87 CA LEU A 6 1.854 -8.408 3.590 1.00 0.00 C ATOM 88 C LEU A 6 0.430 -8.011 3.204 1.00 0.00 C ATOM 89 O LEU A 6 0.141 -6.857 2.958 1.00 0.00 O ATOM 90 CB LEU A 6 1.887 -8.822 5.063 1.00 0.00 C ATOM 91 CG LEU A 6 3.250 -9.430 5.394 1.00 0.00 C ATOM 92 CD1 LEU A 6 3.786 -8.808 6.686 1.00 0.00 C ATOM 93 CD2 LEU A 6 3.103 -10.940 5.581 1.00 0.00 C ATOM 0 H LEU A 6 2.802 -6.578 4.146 1.00 0.00 H new ATOM 0 HA LEU A 6 2.178 -9.244 2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.699 -7.957 5.699 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.096 -9.544 5.266 1.00 0.00 H new ATOM 0 HG LEU A 6 3.944 -9.230 4.578 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.758 -9.241 6.922 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.891 -7.731 6.555 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.091 -9.008 7.502 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.075 -11.374 5.817 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.409 -11.140 6.397 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.721 -11.385 4.662 1.00 0.00 H new ATOM 105 N GLN A 7 -0.466 -8.959 3.151 1.00 0.00 N ATOM 106 CA GLN A 7 -1.873 -8.634 2.782 1.00 0.00 C ATOM 107 C GLN A 7 -2.572 -7.979 3.975 1.00 0.00 C ATOM 108 O GLN A 7 -2.479 -8.445 5.092 1.00 0.00 O ATOM 109 CB GLN A 7 -2.607 -9.922 2.401 1.00 0.00 C ATOM 110 CG GLN A 7 -4.062 -9.598 2.054 1.00 0.00 C ATOM 111 CD GLN A 7 -4.980 -10.654 2.672 1.00 0.00 C ATOM 112 OE1 GLN A 7 -4.681 -11.830 2.642 1.00 0.00 O ATOM 113 NE2 GLN A 7 -6.094 -10.280 3.237 1.00 0.00 N ATOM 0 H GLN A 7 -0.285 -9.943 3.347 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.881 -7.947 1.936 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.116 -10.395 1.550 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.569 -10.633 3.227 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.325 -8.608 2.428 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.193 -9.575 0.972 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.346 -9.292 3.263 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.713 -10.975 3.653 1.00 0.00 H new ATOM 122 N GLY A 8 -3.269 -6.901 3.745 1.00 0.00 N ATOM 123 CA GLY A 8 -3.971 -6.214 4.866 1.00 0.00 C ATOM 124 C GLY A 8 -2.950 -5.461 5.719 1.00 0.00 C ATOM 125 O GLY A 8 -2.691 -5.817 6.853 1.00 0.00 O ATOM 0 H GLY A 8 -3.383 -6.466 2.830 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.715 -5.521 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.505 -6.943 5.476 1.00 0.00 H new ATOM 129 N PHE A 9 -2.367 -4.424 5.185 1.00 0.00 N ATOM 130 CA PHE A 9 -1.362 -3.650 5.966 1.00 0.00 C ATOM 131 C PHE A 9 -1.489 -2.163 5.631 1.00 0.00 C ATOM 132 O PHE A 9 -2.463 -1.728 5.050 1.00 0.00 O ATOM 133 CB PHE A 9 0.044 -4.134 5.607 1.00 0.00 C ATOM 134 CG PHE A 9 0.604 -4.955 6.743 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.297 -6.317 6.843 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.431 -4.350 7.699 1.00 0.00 C ATOM 137 CE1 PHE A 9 0.819 -7.076 7.898 1.00 0.00 C ATOM 138 CE2 PHE A 9 1.952 -5.111 8.755 1.00 0.00 C ATOM 139 CZ PHE A 9 1.646 -6.474 8.853 1.00 0.00 C ATOM 0 H PHE A 9 -2.543 -4.079 4.241 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.538 -3.798 7.031 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.012 -4.731 4.695 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.693 -3.281 5.407 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.342 -6.782 6.107 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.667 -3.299 7.622 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.583 -8.127 7.975 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.589 -4.646 9.493 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.048 -7.061 9.666 1.00 0.00 H new ATOM 149 N ASN A 10 -0.510 -1.380 5.994 1.00 0.00 N ATOM 150 CA ASN A 10 -0.572 0.079 5.696 1.00 0.00 C ATOM 151 C ASN A 10 0.010 0.339 4.305 1.00 0.00 C ATOM 152 O ASN A 10 1.036 -0.199 3.939 1.00 0.00 O ATOM 153 CB ASN A 10 0.243 0.849 6.740 1.00 0.00 C ATOM 154 CG ASN A 10 -0.417 0.701 8.112 1.00 0.00 C ATOM 155 OD1 ASN A 10 -1.479 0.121 8.229 1.00 0.00 O ATOM 156 ND2 ASN A 10 0.170 1.204 9.162 1.00 0.00 N ATOM 0 H ASN A 10 0.330 -1.688 6.484 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.609 0.412 5.726 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.264 0.469 6.773 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.304 1.902 6.465 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.262 1.111 10.081 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.061 1.691 9.064 1.00 0.00 H new ATOM 163 N CYS A 11 -0.637 1.162 3.524 1.00 0.00 N ATOM 164 CA CYS A 11 -0.117 1.453 2.160 1.00 0.00 C ATOM 165 C CYS A 11 -0.178 2.958 1.894 1.00 0.00 C ATOM 166 O CYS A 11 -1.061 3.646 2.367 1.00 0.00 O ATOM 167 CB CYS A 11 -0.970 0.719 1.122 1.00 0.00 C ATOM 168 SG CYS A 11 -0.439 1.196 -0.542 1.00 0.00 S ATOM 0 H CYS A 11 -1.501 1.644 3.772 1.00 0.00 H new ATOM 0 HA CYS A 11 0.917 1.115 2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.872 -0.359 1.252 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.023 0.963 1.263 1.00 0.00 H new ATOM 173 N VAL A 12 0.751 3.473 1.138 1.00 0.00 N ATOM 174 CA VAL A 12 0.746 4.933 0.839 1.00 0.00 C ATOM 175 C VAL A 12 -0.084 5.189 -0.420 1.00 0.00 C ATOM 176 O VAL A 12 -0.172 4.351 -1.297 1.00 0.00 O ATOM 177 CB VAL A 12 2.184 5.410 0.613 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.901 4.444 -0.330 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.168 6.810 -0.006 1.00 0.00 C ATOM 0 H VAL A 12 1.514 2.946 0.714 1.00 0.00 H new ATOM 0 HA VAL A 12 0.311 5.478 1.677 1.00 0.00 H new ATOM 0 HB VAL A 12 2.709 5.441 1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.924 4.784 -0.490 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.915 3.448 0.112 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.376 4.411 -1.285 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.192 7.149 -0.166 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.642 6.780 -0.960 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.659 7.500 0.667 1.00 0.00 H new ATOM 189 N VAL A 13 -0.696 6.338 -0.519 1.00 0.00 N ATOM 190 CA VAL A 13 -1.521 6.637 -1.723 1.00 0.00 C ATOM 191 C VAL A 13 -0.864 7.756 -2.532 1.00 0.00 C ATOM 192 O VAL A 13 -1.108 7.906 -3.714 1.00 0.00 O ATOM 193 CB VAL A 13 -2.918 7.081 -1.283 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.798 5.851 -1.062 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.813 7.875 0.019 1.00 0.00 C ATOM 0 H VAL A 13 -0.660 7.080 0.180 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.598 5.742 -2.340 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.361 7.709 -2.056 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.793 6.167 -0.749 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.873 5.285 -1.991 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.357 5.222 -0.289 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.808 8.192 0.333 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.370 7.248 0.793 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.186 8.752 -0.139 1.00 0.00 H new ATOM 205 N ARG A 14 -0.033 8.546 -1.910 1.00 0.00 N ATOM 206 CA ARG A 14 0.631 9.656 -2.650 1.00 0.00 C ATOM 207 C ARG A 14 2.133 9.388 -2.741 1.00 0.00 C ATOM 208 O ARG A 14 2.669 9.146 -3.804 1.00 0.00 O ATOM 209 CB ARG A 14 0.392 10.975 -1.915 1.00 0.00 C ATOM 210 CG ARG A 14 0.238 12.109 -2.931 1.00 0.00 C ATOM 211 CD ARG A 14 -0.597 13.235 -2.318 1.00 0.00 C ATOM 212 NE ARG A 14 -1.694 13.604 -3.255 1.00 0.00 N ATOM 213 CZ ARG A 14 -2.195 14.808 -3.230 1.00 0.00 C ATOM 214 NH1 ARG A 14 -2.659 15.299 -2.114 1.00 0.00 N ATOM 215 NH2 ARG A 14 -2.237 15.524 -4.322 1.00 0.00 N ATOM 0 H ARG A 14 0.215 8.471 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 14 0.214 9.719 -3.655 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.504 10.902 -1.298 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.225 11.185 -1.244 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.218 12.486 -3.222 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.242 11.738 -3.836 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.012 12.916 -1.362 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.033 14.102 -2.118 1.00 0.00 H new ATOM 0 HE ARG A 14 -2.053 12.915 -3.916 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.630 14.741 -1.260 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.051 16.241 -2.095 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.878 15.142 -5.197 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.629 16.465 -4.300 1.00 0.00 H new ATOM 229 N SER A 15 2.817 9.437 -1.634 1.00 0.00 N ATOM 230 CA SER A 15 4.286 9.191 -1.652 1.00 0.00 C ATOM 231 C SER A 15 4.984 10.372 -2.330 1.00 0.00 C ATOM 232 O SER A 15 5.249 10.353 -3.515 1.00 0.00 O ATOM 233 CB SER A 15 4.582 7.908 -2.429 1.00 0.00 C ATOM 234 OG SER A 15 5.508 7.119 -1.694 1.00 0.00 O ATOM 0 H SER A 15 2.422 9.637 -0.715 1.00 0.00 H new ATOM 0 HA SER A 15 4.652 9.085 -0.631 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.661 7.349 -2.595 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.990 8.149 -3.411 1.00 0.00 H new ATOM 0 HG SER A 15 5.700 6.294 -2.188 1.00 0.00 H new ATOM 240 N TYR A 16 5.280 11.402 -1.587 1.00 0.00 N ATOM 241 CA TYR A 16 5.954 12.588 -2.185 1.00 0.00 C ATOM 242 C TYR A 16 7.208 12.924 -1.378 1.00 0.00 C ATOM 243 O TYR A 16 7.260 13.914 -0.674 1.00 0.00 O ATOM 244 CB TYR A 16 4.996 13.781 -2.160 1.00 0.00 C ATOM 245 CG TYR A 16 4.146 13.717 -0.914 1.00 0.00 C ATOM 246 CD1 TYR A 16 3.121 12.768 -0.816 1.00 0.00 C ATOM 247 CD2 TYR A 16 4.385 14.601 0.144 1.00 0.00 C ATOM 248 CE1 TYR A 16 2.334 12.703 0.341 1.00 0.00 C ATOM 249 CE2 TYR A 16 3.598 14.536 1.301 1.00 0.00 C ATOM 250 CZ TYR A 16 2.571 13.588 1.398 1.00 0.00 C ATOM 251 OH TYR A 16 1.797 13.522 2.539 1.00 0.00 O ATOM 0 H TYR A 16 5.084 11.474 -0.589 1.00 0.00 H new ATOM 0 HA TYR A 16 6.235 12.367 -3.215 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.559 14.714 -2.182 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.362 13.771 -3.047 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.937 12.086 -1.633 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.176 15.333 0.069 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.545 11.970 0.417 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.783 15.217 2.119 1.00 0.00 H new ATOM 0 HH TYR A 16 2.127 12.802 3.117 1.00 0.00 H new ATOM 261 N GLY A 17 8.224 12.112 -1.474 1.00 0.00 N ATOM 262 CA GLY A 17 9.474 12.386 -0.711 1.00 0.00 C ATOM 263 C GLY A 17 10.342 11.125 -0.684 1.00 0.00 C ATOM 264 O GLY A 17 11.483 11.136 -1.101 1.00 0.00 O ATOM 0 H GLY A 17 8.243 11.269 -2.049 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.022 13.208 -1.172 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.232 12.696 0.306 1.00 0.00 H new ATOM 268 N LEU A 18 9.809 10.039 -0.197 1.00 0.00 N ATOM 269 CA LEU A 18 10.604 8.780 -0.145 1.00 0.00 C ATOM 270 C LEU A 18 9.763 7.621 -0.692 1.00 0.00 C ATOM 271 O LEU A 18 8.555 7.621 -0.567 1.00 0.00 O ATOM 272 CB LEU A 18 10.995 8.484 1.305 1.00 0.00 C ATOM 273 CG LEU A 18 11.808 9.653 1.863 1.00 0.00 C ATOM 274 CD1 LEU A 18 11.025 10.326 2.991 1.00 0.00 C ATOM 275 CD2 LEU A 18 13.139 9.134 2.406 1.00 0.00 C ATOM 0 H LEU A 18 8.859 9.969 0.167 1.00 0.00 H new ATOM 0 HA LEU A 18 11.504 8.894 -0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.101 8.328 1.909 1.00 0.00 H new ATOM 0 HB3 LEU A 18 11.578 7.565 1.355 1.00 0.00 H new ATOM 0 HG LEU A 18 11.996 10.376 1.070 1.00 0.00 H new ATOM 0 HD11 LEU A 18 11.604 11.159 3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.075 10.696 2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.837 9.603 3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 18 13.719 9.967 2.804 1.00 0.00 H new ATOM 0 HD22 LEU A 18 12.951 8.411 3.199 1.00 0.00 H new ATOM 0 HD23 LEU A 18 13.697 8.654 1.602 1.00 0.00 H new ATOM 287 N PRO A 19 10.434 6.667 -1.286 1.00 0.00 N ATOM 288 CA PRO A 19 9.784 5.483 -1.871 1.00 0.00 C ATOM 289 C PRO A 19 9.410 4.479 -0.777 1.00 0.00 C ATOM 290 O PRO A 19 10.222 3.684 -0.344 1.00 0.00 O ATOM 291 CB PRO A 19 10.857 4.909 -2.800 1.00 0.00 C ATOM 292 CG PRO A 19 12.214 5.438 -2.280 1.00 0.00 C ATOM 293 CD PRO A 19 11.905 6.684 -1.428 1.00 0.00 C ATOM 0 HA PRO A 19 8.856 5.717 -2.393 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.836 3.819 -2.791 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.687 5.223 -3.830 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.723 4.679 -1.686 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.875 5.690 -3.109 1.00 0.00 H new ATOM 0 HD2 PRO A 19 12.400 6.636 -0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.248 7.596 -1.916 1.00 0.00 H new ATOM 301 N THR A 20 8.184 4.505 -0.328 1.00 0.00 N ATOM 302 CA THR A 20 7.757 3.551 0.734 1.00 0.00 C ATOM 303 C THR A 20 7.540 2.168 0.116 1.00 0.00 C ATOM 304 O THR A 20 6.854 2.023 -0.875 1.00 0.00 O ATOM 305 CB THR A 20 6.449 4.037 1.361 1.00 0.00 C ATOM 306 OG1 THR A 20 6.623 5.358 1.853 1.00 0.00 O ATOM 307 CG2 THR A 20 6.055 3.108 2.510 1.00 0.00 C ATOM 0 H THR A 20 7.460 5.146 -0.651 1.00 0.00 H new ATOM 0 HA THR A 20 8.529 3.492 1.502 1.00 0.00 H new ATOM 0 HB THR A 20 5.661 4.032 0.608 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.785 5.671 2.253 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.123 3.456 2.956 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.920 2.096 2.129 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.841 3.110 3.265 1.00 0.00 H new ATOM 315 N ILE A 21 8.122 1.151 0.692 1.00 0.00 N ATOM 316 CA ILE A 21 7.946 -0.220 0.134 1.00 0.00 C ATOM 317 C ILE A 21 6.470 -0.432 -0.229 1.00 0.00 C ATOM 318 O ILE A 21 5.629 -0.519 0.644 1.00 0.00 O ATOM 319 CB ILE A 21 8.366 -1.251 1.184 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.890 -1.255 1.313 1.00 0.00 C ATOM 321 CG2 ILE A 21 7.891 -2.642 0.755 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.307 -2.215 2.427 1.00 0.00 C ATOM 0 H ILE A 21 8.710 1.210 1.523 1.00 0.00 H new ATOM 0 HA ILE A 21 8.562 -0.337 -0.758 1.00 0.00 H new ATOM 0 HB ILE A 21 7.918 -0.993 2.144 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.344 -1.557 0.369 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.249 -0.249 1.532 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.191 -3.376 1.503 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.805 -2.643 0.661 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.339 -2.899 -0.205 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.393 -2.217 2.518 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.865 -1.893 3.370 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.961 -3.221 2.189 1.00 0.00 H new ATOM 334 N PRO A 22 6.193 -0.499 -1.509 1.00 0.00 N ATOM 335 CA PRO A 22 4.820 -0.689 -2.010 1.00 0.00 C ATOM 336 C PRO A 22 4.388 -2.150 -1.855 1.00 0.00 C ATOM 337 O PRO A 22 5.192 -3.021 -1.583 1.00 0.00 O ATOM 338 CB PRO A 22 4.920 -0.303 -3.488 1.00 0.00 C ATOM 339 CG PRO A 22 6.409 -0.458 -3.881 1.00 0.00 C ATOM 340 CD PRO A 22 7.216 -0.394 -2.569 1.00 0.00 C ATOM 0 HA PRO A 22 4.082 -0.097 -1.469 1.00 0.00 H new ATOM 0 HB2 PRO A 22 4.288 -0.946 -4.101 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.581 0.721 -3.646 1.00 0.00 H new ATOM 0 HG2 PRO A 22 6.578 -1.404 -4.395 1.00 0.00 H new ATOM 0 HG3 PRO A 22 6.715 0.335 -4.564 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.939 -1.207 -2.506 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.776 0.538 -2.491 1.00 0.00 H new ATOM 348 N CYS A 23 3.123 -2.423 -2.022 1.00 0.00 N ATOM 349 CA CYS A 23 2.638 -3.824 -1.884 1.00 0.00 C ATOM 350 C CYS A 23 3.123 -4.651 -3.075 1.00 0.00 C ATOM 351 O CYS A 23 3.851 -4.171 -3.920 1.00 0.00 O ATOM 352 CB CYS A 23 1.110 -3.831 -1.846 1.00 0.00 C ATOM 353 SG CYS A 23 0.524 -2.428 -0.862 1.00 0.00 S ATOM 0 H CYS A 23 2.404 -1.735 -2.248 1.00 0.00 H new ATOM 0 HA CYS A 23 3.027 -4.255 -0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.710 -3.771 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.751 -4.766 -1.416 1.00 0.00 H new ATOM 358 N CYS A 24 2.726 -5.891 -3.148 1.00 0.00 N ATOM 359 CA CYS A 24 3.167 -6.747 -4.285 1.00 0.00 C ATOM 360 C CYS A 24 2.065 -6.793 -5.346 1.00 0.00 C ATOM 361 O CYS A 24 1.183 -5.958 -5.375 1.00 0.00 O ATOM 362 CB CYS A 24 3.446 -8.164 -3.780 1.00 0.00 C ATOM 363 SG CYS A 24 5.119 -8.656 -4.265 1.00 0.00 S ATOM 0 H CYS A 24 2.116 -6.348 -2.470 1.00 0.00 H new ATOM 0 HA CYS A 24 4.075 -6.331 -4.721 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.344 -8.202 -2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.716 -8.860 -4.194 1.00 0.00 H new ATOM 368 N ARG A 25 2.110 -7.759 -6.220 1.00 0.00 N ATOM 369 CA ARG A 25 1.066 -7.855 -7.278 1.00 0.00 C ATOM 370 C ARG A 25 -0.245 -8.344 -6.661 1.00 0.00 C ATOM 371 O ARG A 25 -0.256 -9.202 -5.802 1.00 0.00 O ATOM 372 CB ARG A 25 1.520 -8.841 -8.356 1.00 0.00 C ATOM 373 CG ARG A 25 0.507 -8.845 -9.502 1.00 0.00 C ATOM 374 CD ARG A 25 1.118 -8.161 -10.726 1.00 0.00 C ATOM 375 NE ARG A 25 1.106 -9.105 -11.879 1.00 0.00 N ATOM 376 CZ ARG A 25 0.033 -9.224 -12.612 1.00 0.00 C ATOM 377 NH1 ARG A 25 -0.911 -10.054 -12.257 1.00 0.00 N ATOM 378 NH2 ARG A 25 -0.096 -8.519 -13.701 1.00 0.00 N ATOM 0 H ARG A 25 2.825 -8.486 -6.248 1.00 0.00 H new ATOM 0 HA ARG A 25 0.913 -6.873 -7.725 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.505 -8.561 -8.728 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.611 -9.842 -7.934 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.224 -9.869 -9.748 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.403 -8.327 -9.199 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.554 -7.261 -10.973 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.139 -7.848 -10.509 1.00 0.00 H new ATOM 0 HE ARG A 25 1.936 -9.658 -12.095 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.809 -10.609 -11.407 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.750 -10.147 -12.830 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.642 -7.873 -13.981 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.935 -8.613 -14.273 1.00 0.00 H new ATOM 392 N GLY A 26 -1.352 -7.803 -7.092 1.00 0.00 N ATOM 393 CA GLY A 26 -2.663 -8.235 -6.531 1.00 0.00 C ATOM 394 C GLY A 26 -3.001 -7.387 -5.303 1.00 0.00 C ATOM 395 O GLY A 26 -4.098 -7.441 -4.783 1.00 0.00 O ATOM 0 H GLY A 26 -1.405 -7.080 -7.809 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.444 -8.130 -7.284 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.623 -9.289 -6.257 1.00 0.00 H new ATOM 399 N LEU A 27 -2.068 -6.603 -4.838 1.00 0.00 N ATOM 400 CA LEU A 27 -2.338 -5.752 -3.645 1.00 0.00 C ATOM 401 C LEU A 27 -2.659 -4.327 -4.097 1.00 0.00 C ATOM 402 O LEU A 27 -1.775 -3.530 -4.344 1.00 0.00 O ATOM 403 CB LEU A 27 -1.106 -5.736 -2.737 1.00 0.00 C ATOM 404 CG LEU A 27 -1.023 -7.054 -1.965 1.00 0.00 C ATOM 405 CD1 LEU A 27 -2.203 -7.154 -0.997 1.00 0.00 C ATOM 406 CD2 LEU A 27 -1.072 -8.222 -2.952 1.00 0.00 C ATOM 0 H LEU A 27 -1.131 -6.515 -5.232 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.187 -6.158 -3.095 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.204 -5.594 -3.333 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.164 -4.898 -2.042 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.090 -7.090 -1.403 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.144 -8.093 -0.447 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.170 -6.320 -0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.137 -7.120 -1.557 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.013 -9.163 -2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.006 -8.186 -3.512 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.232 -8.150 -3.643 1.00 0.00 H new ATOM 418 N THR A 28 -3.916 -3.998 -4.208 1.00 0.00 N ATOM 419 CA THR A 28 -4.295 -2.628 -4.644 1.00 0.00 C ATOM 420 C THR A 28 -4.208 -1.669 -3.454 1.00 0.00 C ATOM 421 O THR A 28 -4.593 -2.000 -2.349 1.00 0.00 O ATOM 422 CB THR A 28 -5.732 -2.637 -5.181 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.626 -2.281 -4.138 1.00 0.00 O ATOM 424 CG2 THR A 28 -6.089 -4.030 -5.706 1.00 0.00 C ATOM 0 H THR A 28 -4.699 -4.623 -4.014 1.00 0.00 H new ATOM 0 HA THR A 28 -3.614 -2.300 -5.429 1.00 0.00 H new ATOM 0 HB THR A 28 -5.813 -1.919 -5.997 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.387 -2.899 -4.134 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.111 -4.025 -6.085 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.405 -4.302 -6.510 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.005 -4.756 -4.897 1.00 0.00 H new ATOM 432 N CYS A 29 -3.713 -0.482 -3.670 1.00 0.00 N ATOM 433 CA CYS A 29 -3.608 0.497 -2.551 1.00 0.00 C ATOM 434 C CYS A 29 -4.904 1.304 -2.462 1.00 0.00 C ATOM 435 O CYS A 29 -5.566 1.541 -3.454 1.00 0.00 O ATOM 436 CB CYS A 29 -2.435 1.444 -2.806 1.00 0.00 C ATOM 437 SG CYS A 29 -1.985 2.278 -1.262 1.00 0.00 S ATOM 0 H CYS A 29 -3.377 -0.147 -4.573 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.444 -0.037 -1.615 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.582 0.887 -3.193 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.706 2.180 -3.564 1.00 0.00 H new ATOM 442 N ARG A 30 -5.277 1.726 -1.284 1.00 0.00 N ATOM 443 CA ARG A 30 -6.534 2.513 -1.141 1.00 0.00 C ATOM 444 C ARG A 30 -6.442 3.395 0.108 1.00 0.00 C ATOM 445 O ARG A 30 -5.930 2.986 1.131 1.00 0.00 O ATOM 446 CB ARG A 30 -7.721 1.557 -1.006 1.00 0.00 C ATOM 447 CG ARG A 30 -8.987 2.239 -1.525 1.00 0.00 C ATOM 448 CD ARG A 30 -9.229 1.833 -2.981 1.00 0.00 C ATOM 449 NE ARG A 30 -10.694 1.745 -3.235 1.00 0.00 N ATOM 450 CZ ARG A 30 -11.151 1.816 -4.456 1.00 0.00 C ATOM 451 NH1 ARG A 30 -10.414 1.404 -5.451 1.00 0.00 N ATOM 452 NH2 ARG A 30 -12.340 2.297 -4.681 1.00 0.00 N ATOM 0 H ARG A 30 -4.767 1.560 -0.417 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.673 3.142 -2.021 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.531 0.643 -1.568 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.852 1.268 0.037 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.842 1.956 -0.911 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.885 3.322 -1.451 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.776 2.562 -3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.755 0.873 -3.186 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.341 1.629 -2.455 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.483 1.027 -5.274 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.769 1.459 -6.406 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.916 2.619 -3.903 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.696 2.352 -5.635 1.00 0.00 H new ATOM 466 N SER A 31 -6.934 4.602 0.030 1.00 0.00 N ATOM 467 CA SER A 31 -6.874 5.508 1.211 1.00 0.00 C ATOM 468 C SER A 31 -8.030 5.192 2.162 1.00 0.00 C ATOM 469 O SER A 31 -8.838 4.321 1.904 1.00 0.00 O ATOM 470 CB SER A 31 -6.982 6.961 0.747 1.00 0.00 C ATOM 471 OG SER A 31 -7.604 6.999 -0.532 1.00 0.00 O ATOM 0 H SER A 31 -7.374 4.999 -0.800 1.00 0.00 H new ATOM 0 HA SER A 31 -5.927 5.360 1.730 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.562 7.542 1.464 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.992 7.414 0.697 1.00 0.00 H new ATOM 0 HG SER A 31 -7.677 7.929 -0.833 1.00 0.00 H new ATOM 477 N TYR A 32 -8.111 5.888 3.262 1.00 0.00 N ATOM 478 CA TYR A 32 -9.215 5.631 4.232 1.00 0.00 C ATOM 479 C TYR A 32 -10.560 5.918 3.564 1.00 0.00 C ATOM 480 O TYR A 32 -11.487 5.136 3.655 1.00 0.00 O ATOM 481 CB TYR A 32 -9.046 6.544 5.447 1.00 0.00 C ATOM 482 CG TYR A 32 -7.770 6.192 6.172 1.00 0.00 C ATOM 483 CD1 TYR A 32 -7.462 4.853 6.441 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.892 7.205 6.575 1.00 0.00 C ATOM 485 CE1 TYR A 32 -6.277 4.527 7.111 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.707 6.879 7.246 1.00 0.00 C ATOM 487 CZ TYR A 32 -5.400 5.540 7.514 1.00 0.00 C ATOM 488 OH TYR A 32 -4.232 5.218 8.176 1.00 0.00 O ATOM 0 H TYR A 32 -7.460 6.625 3.532 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.183 4.589 4.550 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.020 7.587 5.130 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.899 6.436 6.117 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -8.139 4.071 6.131 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.129 8.238 6.368 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.040 3.494 7.317 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.030 7.661 7.557 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.737 6.038 8.384 1.00 0.00 H new ATOM 498 N PHE A 33 -10.677 7.032 2.897 1.00 0.00 N ATOM 499 CA PHE A 33 -11.963 7.368 2.225 1.00 0.00 C ATOM 500 C PHE A 33 -11.931 8.822 1.746 1.00 0.00 C ATOM 501 O PHE A 33 -12.184 9.089 0.588 1.00 0.00 O ATOM 502 CB PHE A 33 -13.121 7.174 3.207 1.00 0.00 C ATOM 503 CG PHE A 33 -14.047 6.102 2.689 1.00 0.00 C ATOM 504 CD1 PHE A 33 -14.860 6.356 1.577 1.00 0.00 C ATOM 505 CD2 PHE A 33 -14.093 4.852 3.319 1.00 0.00 C ATOM 506 CE1 PHE A 33 -15.719 5.361 1.097 1.00 0.00 C ATOM 507 CE2 PHE A 33 -14.953 3.857 2.838 1.00 0.00 C ATOM 508 CZ PHE A 33 -15.765 4.111 1.726 1.00 0.00 C ATOM 0 H PHE A 33 -9.937 7.725 2.788 1.00 0.00 H new ATOM 0 HA PHE A 33 -12.104 6.711 1.367 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.737 6.894 4.188 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -13.665 8.110 3.333 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -14.824 7.319 1.090 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -13.465 4.656 4.176 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -16.347 5.557 0.241 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.990 2.894 3.325 1.00 0.00 H new ATOM 0 HZ PHE A 33 -16.427 3.343 1.354 1.00 0.00 H new ATOM 518 N PRO A 34 -11.623 9.721 2.651 1.00 0.00 N ATOM 519 CA PRO A 34 -11.547 11.162 2.344 1.00 0.00 C ATOM 520 C PRO A 34 -10.205 11.507 1.688 1.00 0.00 C ATOM 521 O PRO A 34 -9.459 12.328 2.179 1.00 0.00 O ATOM 522 CB PRO A 34 -11.655 11.825 3.720 1.00 0.00 C ATOM 523 CG PRO A 34 -11.210 10.762 4.753 1.00 0.00 C ATOM 524 CD PRO A 34 -11.332 9.392 4.062 1.00 0.00 C ATOM 0 HA PRO A 34 -12.319 11.489 1.648 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -11.021 12.710 3.776 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -12.676 12.152 3.915 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -10.185 10.942 5.076 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.837 10.803 5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.411 8.816 4.155 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.128 8.793 4.504 1.00 0.00 H new ATOM 532 N GLY A 35 -9.894 10.889 0.580 1.00 0.00 N ATOM 533 CA GLY A 35 -8.602 11.186 -0.103 1.00 0.00 C ATOM 534 C GLY A 35 -7.478 11.263 0.931 1.00 0.00 C ATOM 535 O GLY A 35 -6.493 11.949 0.739 1.00 0.00 O ATOM 0 H GLY A 35 -10.478 10.192 0.119 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.381 10.411 -0.837 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.675 12.128 -0.646 1.00 0.00 H new ATOM 539 N SER A 36 -7.613 10.563 2.024 1.00 0.00 N ATOM 540 CA SER A 36 -6.546 10.600 3.066 1.00 0.00 C ATOM 541 C SER A 36 -5.183 10.385 2.405 1.00 0.00 C ATOM 542 O SER A 36 -5.094 10.021 1.248 1.00 0.00 O ATOM 543 CB SER A 36 -6.794 9.496 4.091 1.00 0.00 C ATOM 544 OG SER A 36 -7.223 10.079 5.314 1.00 0.00 O ATOM 0 H SER A 36 -8.413 9.969 2.241 1.00 0.00 H new ATOM 0 HA SER A 36 -6.560 11.568 3.566 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.549 8.803 3.721 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.883 8.920 4.249 1.00 0.00 H new ATOM 0 HG SER A 36 -8.114 9.741 5.543 1.00 0.00 H new ATOM 550 N THR A 37 -4.121 10.608 3.128 1.00 0.00 N ATOM 551 CA THR A 37 -2.765 10.420 2.538 1.00 0.00 C ATOM 552 C THR A 37 -2.276 8.998 2.816 1.00 0.00 C ATOM 553 O THR A 37 -1.352 8.518 2.190 1.00 0.00 O ATOM 554 CB THR A 37 -1.793 11.423 3.166 1.00 0.00 C ATOM 555 OG1 THR A 37 -2.370 12.721 3.135 1.00 0.00 O ATOM 556 CG2 THR A 37 -0.482 11.426 2.380 1.00 0.00 C ATOM 0 H THR A 37 -4.133 10.912 4.102 1.00 0.00 H new ATOM 0 HA THR A 37 -2.814 10.582 1.461 1.00 0.00 H new ATOM 0 HB THR A 37 -1.593 11.138 4.199 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.750 13.364 3.538 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.209 12.140 2.828 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.041 10.430 2.405 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.678 11.710 1.346 1.00 0.00 H new ATOM 564 N TYR A 38 -2.886 8.322 3.750 1.00 0.00 N ATOM 565 CA TYR A 38 -2.450 6.932 4.067 1.00 0.00 C ATOM 566 C TYR A 38 -3.676 6.029 4.212 1.00 0.00 C ATOM 567 O TYR A 38 -4.692 6.427 4.747 1.00 0.00 O ATOM 568 CB TYR A 38 -1.658 6.933 5.375 1.00 0.00 C ATOM 569 CG TYR A 38 -0.243 6.475 5.109 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.720 7.395 4.681 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.103 5.131 5.291 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.031 6.970 4.435 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.413 4.707 5.042 1.00 0.00 C ATOM 574 CZ TYR A 38 2.378 5.627 4.615 1.00 0.00 C ATOM 575 OH TYR A 38 3.671 5.209 4.371 1.00 0.00 O ATOM 0 H TYR A 38 -3.666 8.671 4.307 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.820 6.557 3.260 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.652 7.933 5.808 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.134 6.274 6.101 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.452 8.432 4.541 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.641 4.422 5.623 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.775 7.680 4.106 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.680 3.670 5.179 1.00 0.00 H new ATOM 0 HH TYR A 38 3.742 4.247 4.546 1.00 0.00 H new ATOM 585 N GLY A 39 -3.587 4.814 3.745 1.00 0.00 N ATOM 586 CA GLY A 39 -4.746 3.883 3.858 1.00 0.00 C ATOM 587 C GLY A 39 -4.239 2.472 4.159 1.00 0.00 C ATOM 588 O GLY A 39 -3.463 2.261 5.070 1.00 0.00 O ATOM 0 H GLY A 39 -2.761 4.425 3.290 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.418 4.216 4.649 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.319 3.885 2.931 1.00 0.00 H new ATOM 592 N ARG A 40 -4.673 1.501 3.401 1.00 0.00 N ATOM 593 CA ARG A 40 -4.215 0.105 3.644 1.00 0.00 C ATOM 594 C ARG A 40 -4.057 -0.618 2.304 1.00 0.00 C ATOM 595 O ARG A 40 -4.357 -0.079 1.258 1.00 0.00 O ATOM 596 CB ARG A 40 -5.245 -0.628 4.503 1.00 0.00 C ATOM 597 CG ARG A 40 -5.178 -0.107 5.940 1.00 0.00 C ATOM 598 CD ARG A 40 -6.338 0.860 6.187 1.00 0.00 C ATOM 599 NE ARG A 40 -6.716 0.823 7.628 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.955 0.597 7.972 1.00 0.00 C ATOM 601 NH1 ARG A 40 -8.572 -0.464 7.525 1.00 0.00 N ATOM 602 NH2 ARG A 40 -8.579 1.430 8.758 1.00 0.00 N ATOM 0 H ARG A 40 -5.325 1.615 2.625 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.257 0.121 4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.245 -0.478 4.097 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.052 -1.701 4.485 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.228 -0.939 6.642 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.227 0.398 6.111 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.050 1.872 5.901 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.193 0.586 5.568 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.007 0.974 8.345 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.086 -1.115 6.908 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.540 -0.642 7.793 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -8.099 2.260 9.105 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -9.547 1.251 9.025 1.00 0.00 H new ATOM 616 N CYS A 41 -3.588 -1.836 2.329 1.00 0.00 N ATOM 617 CA CYS A 41 -3.411 -2.591 1.058 1.00 0.00 C ATOM 618 C CYS A 41 -4.192 -3.903 1.135 1.00 0.00 C ATOM 619 O CYS A 41 -3.957 -4.726 1.996 1.00 0.00 O ATOM 620 CB CYS A 41 -1.925 -2.895 0.846 1.00 0.00 C ATOM 621 SG CYS A 41 -1.489 -2.608 -0.887 1.00 0.00 S ATOM 0 H CYS A 41 -3.320 -2.340 3.175 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.781 -1.993 0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.318 -2.263 1.494 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.712 -3.929 1.119 1.00 0.00 H new ATOM 626 N GLN A 42 -5.123 -4.107 0.245 1.00 0.00 N ATOM 627 CA GLN A 42 -5.918 -5.366 0.271 1.00 0.00 C ATOM 628 C GLN A 42 -5.558 -6.222 -0.944 1.00 0.00 C ATOM 629 O GLN A 42 -4.789 -5.816 -1.793 1.00 0.00 O ATOM 630 CB GLN A 42 -7.410 -5.026 0.235 1.00 0.00 C ATOM 631 CG GLN A 42 -7.754 -4.111 1.412 1.00 0.00 C ATOM 632 CD GLN A 42 -8.728 -4.829 2.350 1.00 0.00 C ATOM 633 OE1 GLN A 42 -8.484 -4.934 3.535 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.832 -5.328 1.865 1.00 0.00 N ATOM 0 H GLN A 42 -5.368 -3.455 -0.500 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.694 -5.920 1.183 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.659 -4.535 -0.706 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.003 -5.939 0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -6.847 -3.839 1.952 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -8.199 -3.185 1.048 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -10.037 -5.240 0.870 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.490 -5.806 2.481 1.00 0.00 H new ATOM 643 N ARG A 43 -6.106 -7.401 -1.038 1.00 0.00 N ATOM 644 CA ARG A 43 -5.789 -8.278 -2.200 1.00 0.00 C ATOM 645 C ARG A 43 -6.874 -8.126 -3.267 1.00 0.00 C ATOM 646 O ARG A 43 -7.020 -8.956 -4.144 1.00 0.00 O ATOM 647 CB ARG A 43 -5.726 -9.735 -1.739 1.00 0.00 C ATOM 648 CG ARG A 43 -4.532 -10.428 -2.400 1.00 0.00 C ATOM 649 CD ARG A 43 -5.036 -11.505 -3.362 1.00 0.00 C ATOM 650 NE ARG A 43 -5.402 -12.727 -2.595 1.00 0.00 N ATOM 651 CZ ARG A 43 -4.510 -13.653 -2.377 1.00 0.00 C ATOM 652 NH1 ARG A 43 -3.720 -13.567 -1.342 1.00 0.00 N ATOM 653 NH2 ARG A 43 -4.408 -14.666 -3.193 1.00 0.00 N ATOM 0 H ARG A 43 -6.759 -7.795 -0.361 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.825 -7.989 -2.620 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.632 -9.781 -0.654 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.650 -10.251 -2.001 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.927 -9.699 -2.939 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.891 -10.875 -1.640 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.901 -11.138 -3.915 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.265 -11.741 -4.096 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.351 -12.840 -2.240 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.800 -12.776 -0.704 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.022 -14.291 -1.171 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.026 -14.734 -4.002 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.710 -15.390 -3.022 1.00 0.00 H new ATOM 667 N TYR A 44 -7.638 -7.069 -3.203 1.00 0.00 N ATOM 668 CA TYR A 44 -8.712 -6.862 -4.216 1.00 0.00 C ATOM 669 C TYR A 44 -9.360 -5.495 -3.999 1.00 0.00 C ATOM 670 O TYR A 44 -8.899 -4.538 -4.601 1.00 0.00 O ATOM 671 CB TYR A 44 -9.771 -7.957 -4.071 1.00 0.00 C ATOM 672 CG TYR A 44 -10.432 -8.195 -5.408 1.00 0.00 C ATOM 673 CD1 TYR A 44 -9.695 -8.742 -6.465 1.00 0.00 C ATOM 674 CD2 TYR A 44 -11.781 -7.869 -5.590 1.00 0.00 C ATOM 675 CE1 TYR A 44 -10.305 -8.961 -7.704 1.00 0.00 C ATOM 676 CE2 TYR A 44 -12.393 -8.089 -6.831 1.00 0.00 C ATOM 677 CZ TYR A 44 -11.656 -8.637 -7.888 1.00 0.00 C ATOM 678 OH TYR A 44 -12.261 -8.854 -9.109 1.00 0.00 O ATOM 679 OXT TYR A 44 -10.306 -5.423 -3.231 1.00 0.00 O ATOM 0 H TYR A 44 -7.565 -6.340 -2.493 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.280 -6.906 -5.216 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -9.311 -8.877 -3.711 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -10.516 -7.662 -3.332 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.655 -8.995 -6.323 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -12.350 -7.448 -4.774 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -9.735 -9.380 -8.520 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -13.433 -7.836 -6.972 1.00 0.00 H new ATOM 0 HH TYR A 44 -13.199 -8.575 -9.063 1.00 0.00 H new TER 689 TYR A 44