USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 10 ASN : amide:sc= 0 X(o=-0.53,f=-0.75) USER MOD Set 1.2: A 32 TYR OH : rot 107:sc= -0.532 USER MOD Set 2.1: A 20 THR OG1 : rot 100:sc= -0.76 USER MOD Set 2.2: A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.85! C(o=-1.8!,f=-5.3!) USER MOD Single : A 7 GLN : amide:sc= -0.0139 K(o=-0.014,f=-1.9!) USER MOD Single : A 15 SER OG : rot -64:sc= 0.134 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.0302 USER MOD Single : A 31 SER OG : rot 7:sc= 0.415 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.0564 K(o=-0.056,f=-1.9!) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 10.397 -7.908 0.947 1.00 0.00 N ATOM 36 CA ARG A 3 10.363 -6.425 0.809 1.00 0.00 C ATOM 37 C ARG A 3 9.154 -6.019 -0.036 1.00 0.00 C ATOM 38 O ARG A 3 9.221 -5.108 -0.835 1.00 0.00 O ATOM 39 CB ARG A 3 11.646 -5.949 0.123 1.00 0.00 C ATOM 40 CG ARG A 3 12.748 -5.770 1.170 1.00 0.00 C ATOM 41 CD ARG A 3 13.993 -6.550 0.739 1.00 0.00 C ATOM 42 NE ARG A 3 15.067 -5.594 0.346 1.00 0.00 N ATOM 43 CZ ARG A 3 15.327 -4.560 1.099 1.00 0.00 C ATOM 44 NH1 ARG A 3 15.687 -4.731 2.341 1.00 0.00 N ATOM 45 NH2 ARG A 3 15.227 -3.354 0.610 1.00 0.00 N ATOM 0 HA ARG A 3 10.286 -5.969 1.796 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.959 -6.673 -0.630 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.466 -5.007 -0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 3 12.989 -4.713 1.283 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.402 -6.124 2.141 1.00 0.00 H new ATOM 0 HD2 ARG A 3 14.338 -7.185 1.555 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.752 -7.207 -0.097 1.00 0.00 H new ATOM 0 HE ARG A 3 15.598 -5.748 -0.511 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.765 -5.673 2.724 1.00 0.00 H new ATOM 0 HH12 ARG A 3 15.890 -3.923 2.929 1.00 0.00 H new ATOM 0 HH21 ARG A 3 14.946 -3.219 -0.361 1.00 0.00 H new ATOM 0 HH22 ARG A 3 15.430 -2.546 1.199 1.00 0.00 H new ATOM 59 N CYS A 4 8.048 -6.690 0.136 1.00 0.00 N ATOM 60 CA CYS A 4 6.834 -6.342 -0.657 1.00 0.00 C ATOM 61 C CYS A 4 5.655 -6.104 0.289 1.00 0.00 C ATOM 62 O CYS A 4 4.542 -6.511 0.020 1.00 0.00 O ATOM 63 CB CYS A 4 6.500 -7.494 -1.607 1.00 0.00 C ATOM 64 SG CYS A 4 6.442 -6.879 -3.306 1.00 0.00 S ATOM 0 H CYS A 4 7.932 -7.464 0.791 1.00 0.00 H new ATOM 0 HA CYS A 4 7.024 -5.437 -1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.250 -8.280 -1.519 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.541 -7.936 -1.336 1.00 0.00 H new ATOM 69 N GLN A 5 5.887 -5.450 1.392 1.00 0.00 N ATOM 70 CA GLN A 5 4.778 -5.189 2.352 1.00 0.00 C ATOM 71 C GLN A 5 4.053 -6.501 2.662 1.00 0.00 C ATOM 72 O GLN A 5 4.580 -7.576 2.450 1.00 0.00 O ATOM 73 CB GLN A 5 3.790 -4.197 1.733 1.00 0.00 C ATOM 74 CG GLN A 5 3.264 -3.257 2.818 1.00 0.00 C ATOM 75 CD GLN A 5 4.300 -2.168 3.098 1.00 0.00 C ATOM 76 OE1 GLN A 5 5.097 -1.838 2.243 1.00 0.00 O ATOM 77 NE2 GLN A 5 4.328 -1.594 4.270 1.00 0.00 N ATOM 0 H GLN A 5 6.797 -5.084 1.671 1.00 0.00 H new ATOM 0 HA GLN A 5 5.186 -4.771 3.272 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.279 -3.623 0.946 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.962 -4.733 1.269 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.324 -2.806 2.499 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.055 -3.817 3.729 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.659 -1.870 4.989 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.018 -0.869 4.467 1.00 0.00 H new ATOM 86 N LEU A 6 2.849 -6.423 3.158 1.00 0.00 N ATOM 87 CA LEU A 6 2.094 -7.667 3.480 1.00 0.00 C ATOM 88 C LEU A 6 0.616 -7.470 3.135 1.00 0.00 C ATOM 89 O LEU A 6 0.216 -6.433 2.646 1.00 0.00 O ATOM 90 CB LEU A 6 2.233 -7.976 4.971 1.00 0.00 C ATOM 91 CG LEU A 6 3.243 -9.107 5.164 1.00 0.00 C ATOM 92 CD1 LEU A 6 4.358 -8.640 6.101 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.540 -10.321 5.774 1.00 0.00 C ATOM 0 H LEU A 6 2.355 -5.552 3.354 1.00 0.00 H new ATOM 0 HA LEU A 6 2.495 -8.497 2.898 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.560 -7.086 5.509 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.267 -8.262 5.386 1.00 0.00 H new ATOM 0 HG LEU A 6 3.670 -9.381 4.199 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.079 -9.446 6.239 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.860 -7.775 5.667 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.931 -8.365 7.066 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.260 -11.127 5.912 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.113 -10.047 6.739 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.745 -10.654 5.107 1.00 0.00 H new ATOM 105 N GLN A 7 -0.196 -8.460 3.384 1.00 0.00 N ATOM 106 CA GLN A 7 -1.648 -8.331 3.071 1.00 0.00 C ATOM 107 C GLN A 7 -2.353 -7.579 4.201 1.00 0.00 C ATOM 108 O GLN A 7 -1.922 -7.599 5.335 1.00 0.00 O ATOM 109 CB GLN A 7 -2.264 -9.724 2.924 1.00 0.00 C ATOM 110 CG GLN A 7 -3.652 -9.603 2.291 1.00 0.00 C ATOM 111 CD GLN A 7 -4.364 -10.955 2.357 1.00 0.00 C ATOM 112 OE1 GLN A 7 -3.902 -11.869 3.010 1.00 0.00 O ATOM 113 NE2 GLN A 7 -5.481 -11.122 1.701 1.00 0.00 N ATOM 0 H GLN A 7 0.083 -9.353 3.791 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.769 -7.779 2.139 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.624 -10.353 2.305 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.338 -10.206 3.899 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.237 -8.846 2.814 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.563 -9.277 1.255 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.870 -10.355 1.152 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.965 -12.019 1.737 1.00 0.00 H new ATOM 122 N GLY A 8 -3.437 -6.918 3.899 1.00 0.00 N ATOM 123 CA GLY A 8 -4.173 -6.167 4.956 1.00 0.00 C ATOM 124 C GLY A 8 -3.176 -5.408 5.836 1.00 0.00 C ATOM 125 O GLY A 8 -2.906 -5.789 6.956 1.00 0.00 O ATOM 0 H GLY A 8 -3.845 -6.865 2.966 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.874 -5.469 4.499 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.759 -6.856 5.564 1.00 0.00 H new ATOM 129 N PHE A 9 -2.627 -4.335 5.334 1.00 0.00 N ATOM 130 CA PHE A 9 -1.649 -3.550 6.141 1.00 0.00 C ATOM 131 C PHE A 9 -1.730 -2.077 5.743 1.00 0.00 C ATOM 132 O PHE A 9 -2.676 -1.643 5.114 1.00 0.00 O ATOM 133 CB PHE A 9 -0.233 -4.071 5.878 1.00 0.00 C ATOM 134 CG PHE A 9 0.324 -4.676 7.142 1.00 0.00 C ATOM 135 CD1 PHE A 9 -0.142 -5.918 7.590 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.311 -3.996 7.869 1.00 0.00 C ATOM 137 CE1 PHE A 9 0.379 -6.481 8.762 1.00 0.00 C ATOM 138 CE2 PHE A 9 1.829 -4.558 9.042 1.00 0.00 C ATOM 139 CZ PHE A 9 1.363 -5.800 9.488 1.00 0.00 C ATOM 0 H PHE A 9 -2.813 -3.968 4.401 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.884 -3.656 7.200 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.250 -4.816 5.083 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.408 -3.257 5.539 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.904 -6.442 7.032 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.672 -3.038 7.524 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.021 -7.440 9.105 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.588 -4.033 9.603 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.763 -6.233 10.393 1.00 0.00 H new ATOM 149 N ASN A 10 -0.745 -1.300 6.101 1.00 0.00 N ATOM 150 CA ASN A 10 -0.767 0.145 5.738 1.00 0.00 C ATOM 151 C ASN A 10 -0.210 0.322 4.326 1.00 0.00 C ATOM 152 O ASN A 10 0.936 0.019 4.057 1.00 0.00 O ATOM 153 CB ASN A 10 0.093 0.933 6.730 1.00 0.00 C ATOM 154 CG ASN A 10 -0.555 0.889 8.114 1.00 0.00 C ATOM 155 OD1 ASN A 10 -1.723 1.183 8.261 1.00 0.00 O ATOM 156 ND2 ASN A 10 0.161 0.529 9.147 1.00 0.00 N ATOM 0 H ASN A 10 0.074 -1.603 6.629 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.792 0.515 5.773 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.097 0.510 6.773 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.196 1.966 6.398 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.262 0.496 10.074 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.143 0.281 9.026 1.00 0.00 H new ATOM 163 N CYS A 11 -1.013 0.810 3.419 1.00 0.00 N ATOM 164 CA CYS A 11 -0.528 1.002 2.023 1.00 0.00 C ATOM 165 C CYS A 11 -0.283 2.493 1.766 1.00 0.00 C ATOM 166 O CYS A 11 -0.871 3.347 2.398 1.00 0.00 O ATOM 167 CB CYS A 11 -1.583 0.483 1.044 1.00 0.00 C ATOM 168 SG CYS A 11 -1.016 0.750 -0.654 1.00 0.00 S ATOM 0 H CYS A 11 -1.982 1.083 3.584 1.00 0.00 H new ATOM 0 HA CYS A 11 0.403 0.453 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.763 -0.578 1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.530 0.997 1.207 1.00 0.00 H new ATOM 173 N VAL A 12 0.585 2.810 0.844 1.00 0.00 N ATOM 174 CA VAL A 12 0.868 4.241 0.548 1.00 0.00 C ATOM 175 C VAL A 12 0.134 4.651 -0.732 1.00 0.00 C ATOM 176 O VAL A 12 -0.076 3.850 -1.622 1.00 0.00 O ATOM 177 CB VAL A 12 2.371 4.434 0.355 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.847 3.591 -0.830 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.665 5.910 0.079 1.00 0.00 C ATOM 0 H VAL A 12 1.110 2.139 0.283 1.00 0.00 H new ATOM 0 HA VAL A 12 0.526 4.858 1.379 1.00 0.00 H new ATOM 0 HB VAL A 12 2.895 4.121 1.258 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.919 3.729 -0.967 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.639 2.539 -0.635 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.322 3.904 -1.733 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.737 6.048 -0.059 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.140 6.223 -0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.327 6.512 0.922 1.00 0.00 H new ATOM 189 N VAL A 13 -0.258 5.892 -0.830 1.00 0.00 N ATOM 190 CA VAL A 13 -0.979 6.349 -2.052 1.00 0.00 C ATOM 191 C VAL A 13 -0.332 7.628 -2.591 1.00 0.00 C ATOM 192 O VAL A 13 -0.342 7.884 -3.779 1.00 0.00 O ATOM 193 CB VAL A 13 -2.443 6.626 -1.708 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.085 5.356 -1.146 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.516 7.739 -0.660 1.00 0.00 C ATOM 0 H VAL A 13 -0.111 6.608 -0.118 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.923 5.570 -2.812 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.976 6.935 -2.607 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.129 5.554 -0.901 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.031 4.561 -1.890 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.553 5.047 -0.246 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.559 7.938 -0.413 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.983 7.428 0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.058 8.644 -1.058 1.00 0.00 H new ATOM 205 N ARG A 14 0.225 8.434 -1.731 1.00 0.00 N ATOM 206 CA ARG A 14 0.865 9.696 -2.203 1.00 0.00 C ATOM 207 C ARG A 14 1.954 10.122 -1.216 1.00 0.00 C ATOM 208 O ARG A 14 1.869 11.161 -0.592 1.00 0.00 O ATOM 209 CB ARG A 14 -0.196 10.796 -2.296 1.00 0.00 C ATOM 210 CG ARG A 14 0.375 11.996 -3.053 1.00 0.00 C ATOM 211 CD ARG A 14 0.371 11.700 -4.553 1.00 0.00 C ATOM 212 NE ARG A 14 0.024 12.939 -5.303 1.00 0.00 N ATOM 213 CZ ARG A 14 -0.999 12.948 -6.111 1.00 0.00 C ATOM 214 NH1 ARG A 14 -2.192 12.675 -5.656 1.00 0.00 N ATOM 215 NH2 ARG A 14 -0.832 13.228 -7.375 1.00 0.00 N ATOM 0 H ARG A 14 0.265 8.275 -0.724 1.00 0.00 H new ATOM 0 HA ARG A 14 1.312 9.532 -3.184 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.082 10.419 -2.807 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.509 11.099 -1.297 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.218 12.887 -2.845 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.390 12.203 -2.715 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.350 11.335 -4.865 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.349 10.913 -4.777 1.00 0.00 H new ATOM 0 HE ARG A 14 0.587 13.781 -5.184 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.323 12.455 -4.669 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.993 12.682 -6.288 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.100 13.440 -7.732 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -1.633 13.235 -8.006 1.00 0.00 H new ATOM 229 N SER A 15 2.982 9.329 -1.069 1.00 0.00 N ATOM 230 CA SER A 15 4.074 9.693 -0.121 1.00 0.00 C ATOM 231 C SER A 15 5.334 10.067 -0.905 1.00 0.00 C ATOM 232 O SER A 15 6.335 9.380 -0.854 1.00 0.00 O ATOM 233 CB SER A 15 4.376 8.503 0.790 1.00 0.00 C ATOM 234 OG SER A 15 5.375 8.875 1.730 1.00 0.00 O ATOM 0 H SER A 15 3.112 8.447 -1.564 1.00 0.00 H new ATOM 0 HA SER A 15 3.758 10.544 0.483 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.471 8.188 1.309 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.716 7.653 0.198 1.00 0.00 H new ATOM 0 HG SER A 15 6.209 9.081 1.257 1.00 0.00 H new ATOM 240 N TYR A 16 5.293 11.151 -1.632 1.00 0.00 N ATOM 241 CA TYR A 16 6.486 11.568 -2.419 1.00 0.00 C ATOM 242 C TYR A 16 7.507 12.235 -1.492 1.00 0.00 C ATOM 243 O TYR A 16 7.155 12.858 -0.510 1.00 0.00 O ATOM 244 CB TYR A 16 6.058 12.563 -3.498 1.00 0.00 C ATOM 245 CG TYR A 16 5.830 11.830 -4.798 1.00 0.00 C ATOM 246 CD1 TYR A 16 4.587 11.240 -5.058 1.00 0.00 C ATOM 247 CD2 TYR A 16 6.860 11.741 -5.740 1.00 0.00 C ATOM 248 CE1 TYR A 16 4.376 10.564 -6.266 1.00 0.00 C ATOM 249 CE2 TYR A 16 6.650 11.064 -6.945 1.00 0.00 C ATOM 250 CZ TYR A 16 5.407 10.473 -7.209 1.00 0.00 C ATOM 251 OH TYR A 16 5.200 9.805 -8.399 1.00 0.00 O ATOM 0 H TYR A 16 4.483 11.766 -1.714 1.00 0.00 H new ATOM 0 HA TYR A 16 6.937 10.692 -2.884 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.146 13.076 -3.193 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.825 13.326 -3.628 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.793 11.306 -4.329 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.818 12.196 -5.536 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.417 10.112 -6.471 1.00 0.00 H new ATOM 0 HE2 TYR A 16 7.446 10.996 -7.672 1.00 0.00 H new ATOM 0 HH TYR A 16 6.017 9.838 -8.939 1.00 0.00 H new ATOM 261 N GLY A 17 8.770 12.116 -1.802 1.00 0.00 N ATOM 262 CA GLY A 17 9.812 12.749 -0.943 1.00 0.00 C ATOM 263 C GLY A 17 10.234 11.780 0.161 1.00 0.00 C ATOM 264 O GLY A 17 11.332 11.852 0.678 1.00 0.00 O ATOM 0 H GLY A 17 9.125 11.608 -2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.676 13.024 -1.547 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.425 13.668 -0.504 1.00 0.00 H new ATOM 268 N LEU A 18 9.371 10.874 0.533 1.00 0.00 N ATOM 269 CA LEU A 18 9.728 9.903 1.607 1.00 0.00 C ATOM 270 C LEU A 18 9.822 8.494 1.015 1.00 0.00 C ATOM 271 O LEU A 18 9.212 8.207 0.004 1.00 0.00 O ATOM 272 CB LEU A 18 8.648 9.928 2.692 1.00 0.00 C ATOM 273 CG LEU A 18 9.190 10.631 3.937 1.00 0.00 C ATOM 274 CD1 LEU A 18 8.950 12.137 3.818 1.00 0.00 C ATOM 275 CD2 LEU A 18 8.468 10.098 5.176 1.00 0.00 C ATOM 0 H LEU A 18 8.436 10.764 0.141 1.00 0.00 H new ATOM 0 HA LEU A 18 10.690 10.178 2.040 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.762 10.446 2.326 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.343 8.911 2.940 1.00 0.00 H new ATOM 0 HG LEU A 18 10.259 10.439 4.026 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.336 12.638 4.705 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.462 12.518 2.934 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.881 12.329 3.729 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.853 10.598 6.065 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.399 10.291 5.085 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.637 9.025 5.262 1.00 0.00 H new ATOM 287 N PRO A 19 10.587 7.657 1.669 1.00 0.00 N ATOM 288 CA PRO A 19 10.786 6.263 1.237 1.00 0.00 C ATOM 289 C PRO A 19 9.573 5.413 1.629 1.00 0.00 C ATOM 290 O PRO A 19 9.340 5.144 2.790 1.00 0.00 O ATOM 291 CB PRO A 19 12.035 5.825 2.008 1.00 0.00 C ATOM 292 CG PRO A 19 12.145 6.764 3.232 1.00 0.00 C ATOM 293 CD PRO A 19 11.320 8.021 2.897 1.00 0.00 C ATOM 0 HA PRO A 19 10.900 6.155 0.158 1.00 0.00 H new ATOM 0 HB2 PRO A 19 11.952 4.785 2.323 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.924 5.898 1.381 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.763 6.277 4.129 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.185 7.024 3.429 1.00 0.00 H new ATOM 0 HD2 PRO A 19 10.637 8.277 3.707 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.962 8.887 2.736 1.00 0.00 H new ATOM 301 N THR A 20 8.796 4.995 0.667 1.00 0.00 N ATOM 302 CA THR A 20 7.598 4.169 0.984 1.00 0.00 C ATOM 303 C THR A 20 7.505 3.002 0.002 1.00 0.00 C ATOM 304 O THR A 20 7.580 3.182 -1.198 1.00 0.00 O ATOM 305 CB THR A 20 6.340 5.034 0.869 1.00 0.00 C ATOM 306 OG1 THR A 20 5.196 4.248 1.173 1.00 0.00 O ATOM 307 CG2 THR A 20 6.225 5.580 -0.554 1.00 0.00 C ATOM 0 H THR A 20 8.939 5.190 -0.324 1.00 0.00 H new ATOM 0 HA THR A 20 7.683 3.781 1.999 1.00 0.00 H new ATOM 0 HB THR A 20 6.404 5.866 1.571 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.916 4.421 2.096 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.329 6.196 -0.636 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.103 6.184 -0.784 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.161 4.750 -1.258 1.00 0.00 H new ATOM 315 N ILE A 21 7.340 1.806 0.498 1.00 0.00 N ATOM 316 CA ILE A 21 7.242 0.631 -0.411 1.00 0.00 C ATOM 317 C ILE A 21 5.787 0.145 -0.453 1.00 0.00 C ATOM 318 O ILE A 21 5.208 -0.144 0.575 1.00 0.00 O ATOM 319 CB ILE A 21 8.138 -0.493 0.112 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.570 0.025 0.262 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.119 -1.662 -0.874 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.194 -0.553 1.532 1.00 0.00 C ATOM 0 H ILE A 21 7.269 1.593 1.493 1.00 0.00 H new ATOM 0 HA ILE A 21 7.563 0.915 -1.413 1.00 0.00 H new ATOM 0 HB ILE A 21 7.770 -0.830 1.081 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.163 -0.258 -0.608 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.571 1.114 0.308 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.758 -2.463 -0.501 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.099 -2.031 -0.981 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.487 -1.326 -1.844 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.214 -0.183 1.637 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.606 -0.248 2.398 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.208 -1.641 1.468 1.00 0.00 H new ATOM 334 N PRO A 22 5.235 0.072 -1.640 1.00 0.00 N ATOM 335 CA PRO A 22 3.845 -0.375 -1.836 1.00 0.00 C ATOM 336 C PRO A 22 3.756 -1.900 -1.732 1.00 0.00 C ATOM 337 O PRO A 22 4.755 -2.589 -1.656 1.00 0.00 O ATOM 338 CB PRO A 22 3.512 0.097 -3.255 1.00 0.00 C ATOM 339 CG PRO A 22 4.864 0.269 -3.986 1.00 0.00 C ATOM 340 CD PRO A 22 5.939 0.421 -2.892 1.00 0.00 C ATOM 0 HA PRO A 22 3.157 0.021 -1.089 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.883 -0.630 -3.768 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.960 1.037 -3.232 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.075 -0.593 -4.619 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.845 1.144 -4.635 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.786 -0.242 -3.071 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.332 1.437 -2.858 1.00 0.00 H new ATOM 348 N CYS A 23 2.564 -2.432 -1.729 1.00 0.00 N ATOM 349 CA CYS A 23 2.409 -3.910 -1.629 1.00 0.00 C ATOM 350 C CYS A 23 2.988 -4.572 -2.881 1.00 0.00 C ATOM 351 O CYS A 23 3.625 -3.931 -3.695 1.00 0.00 O ATOM 352 CB CYS A 23 0.922 -4.258 -1.511 1.00 0.00 C ATOM 353 SG CYS A 23 0.355 -3.912 0.173 1.00 0.00 S ATOM 0 H CYS A 23 1.692 -1.907 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 23 2.941 -4.272 -0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.343 -3.676 -2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.763 -5.309 -1.751 1.00 0.00 H new ATOM 358 N CYS A 24 2.776 -5.850 -3.042 1.00 0.00 N ATOM 359 CA CYS A 24 3.314 -6.548 -4.242 1.00 0.00 C ATOM 360 C CYS A 24 2.254 -6.559 -5.343 1.00 0.00 C ATOM 361 O CYS A 24 1.177 -6.023 -5.184 1.00 0.00 O ATOM 362 CB CYS A 24 3.683 -7.987 -3.873 1.00 0.00 C ATOM 363 SG CYS A 24 5.413 -8.296 -4.310 1.00 0.00 S ATOM 0 H CYS A 24 2.254 -6.440 -2.394 1.00 0.00 H new ATOM 0 HA CYS A 24 4.202 -6.026 -4.598 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.531 -8.151 -2.806 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.033 -8.687 -4.399 1.00 0.00 H new ATOM 368 N ARG A 25 2.550 -7.166 -6.460 1.00 0.00 N ATOM 369 CA ARG A 25 1.557 -7.210 -7.569 1.00 0.00 C ATOM 370 C ARG A 25 0.348 -8.044 -7.140 1.00 0.00 C ATOM 371 O ARG A 25 0.489 -9.123 -6.597 1.00 0.00 O ATOM 372 CB ARG A 25 2.200 -7.844 -8.803 1.00 0.00 C ATOM 373 CG ARG A 25 1.225 -7.774 -9.979 1.00 0.00 C ATOM 374 CD ARG A 25 1.614 -6.614 -10.897 1.00 0.00 C ATOM 375 NE ARG A 25 1.515 -7.049 -12.318 1.00 0.00 N ATOM 376 CZ ARG A 25 1.863 -6.234 -13.276 1.00 0.00 C ATOM 377 NH1 ARG A 25 1.968 -4.955 -13.038 1.00 0.00 N ATOM 378 NH2 ARG A 25 2.104 -6.697 -14.473 1.00 0.00 N ATOM 0 H ARG A 25 3.436 -7.633 -6.652 1.00 0.00 H new ATOM 0 HA ARG A 25 1.233 -6.197 -7.807 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.125 -7.324 -9.052 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.464 -8.881 -8.597 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.241 -8.712 -10.534 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.207 -7.637 -9.614 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.959 -5.761 -10.720 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.630 -6.286 -10.676 1.00 0.00 H new ATOM 0 HE ARG A 25 1.175 -7.984 -12.542 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.778 -4.593 -12.104 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.240 -4.318 -13.786 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.020 -7.696 -14.660 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.376 -6.059 -15.221 1.00 0.00 H new ATOM 392 N GLY A 26 -0.838 -7.557 -7.383 1.00 0.00 N ATOM 393 CA GLY A 26 -2.054 -8.324 -6.990 1.00 0.00 C ATOM 394 C GLY A 26 -2.755 -7.624 -5.826 1.00 0.00 C ATOM 395 O GLY A 26 -3.923 -7.842 -5.572 1.00 0.00 O ATOM 0 H GLY A 26 -1.018 -6.661 -7.837 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.733 -8.406 -7.839 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.778 -9.339 -6.703 1.00 0.00 H new ATOM 399 N LEU A 27 -2.053 -6.784 -5.115 1.00 0.00 N ATOM 400 CA LEU A 27 -2.683 -6.072 -3.966 1.00 0.00 C ATOM 401 C LEU A 27 -3.056 -4.650 -4.388 1.00 0.00 C ATOM 402 O LEU A 27 -2.237 -3.906 -4.889 1.00 0.00 O ATOM 403 CB LEU A 27 -1.699 -6.017 -2.796 1.00 0.00 C ATOM 404 CG LEU A 27 -1.780 -7.319 -1.998 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.375 -7.906 -1.834 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.376 -7.036 -0.619 1.00 0.00 C ATOM 0 H LEU A 27 -1.072 -6.560 -5.280 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.582 -6.606 -3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.685 -5.868 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.931 -5.169 -2.152 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.412 -8.031 -2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.433 -8.834 -1.265 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.052 -8.108 -2.816 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.257 -7.194 -1.304 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.434 -7.964 -0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.744 -6.324 -0.089 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -3.376 -6.618 -0.734 1.00 0.00 H new ATOM 418 N THR A 28 -4.288 -4.265 -4.188 1.00 0.00 N ATOM 419 CA THR A 28 -4.713 -2.890 -4.577 1.00 0.00 C ATOM 420 C THR A 28 -4.472 -1.930 -3.410 1.00 0.00 C ATOM 421 O THR A 28 -4.345 -2.340 -2.273 1.00 0.00 O ATOM 422 CB THR A 28 -6.203 -2.897 -4.928 1.00 0.00 C ATOM 423 OG1 THR A 28 -6.684 -4.234 -4.918 1.00 0.00 O ATOM 424 CG2 THR A 28 -6.405 -2.290 -6.318 1.00 0.00 C ATOM 0 H THR A 28 -5.018 -4.843 -3.772 1.00 0.00 H new ATOM 0 HA THR A 28 -4.135 -2.564 -5.442 1.00 0.00 H new ATOM 0 HB THR A 28 -6.752 -2.308 -4.194 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.638 -4.240 -5.141 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.466 -2.296 -6.567 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.036 -1.264 -6.324 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.857 -2.877 -7.055 1.00 0.00 H new ATOM 432 N CYS A 29 -4.405 -0.656 -3.684 1.00 0.00 N ATOM 433 CA CYS A 29 -4.174 0.330 -2.591 1.00 0.00 C ATOM 434 C CYS A 29 -5.409 1.220 -2.441 1.00 0.00 C ATOM 435 O CYS A 29 -5.889 1.799 -3.395 1.00 0.00 O ATOM 436 CB CYS A 29 -2.960 1.196 -2.931 1.00 0.00 C ATOM 437 SG CYS A 29 -2.371 2.027 -1.435 1.00 0.00 S ATOM 0 H CYS A 29 -4.500 -0.255 -4.617 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.990 -0.200 -1.656 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.167 0.579 -3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.227 1.933 -3.688 1.00 0.00 H new ATOM 442 N ARG A 30 -5.932 1.332 -1.250 1.00 0.00 N ATOM 443 CA ARG A 30 -7.138 2.183 -1.043 1.00 0.00 C ATOM 444 C ARG A 30 -6.898 3.138 0.128 1.00 0.00 C ATOM 445 O ARG A 30 -6.813 2.727 1.269 1.00 0.00 O ATOM 446 CB ARG A 30 -8.342 1.290 -0.733 1.00 0.00 C ATOM 447 CG ARG A 30 -9.615 2.137 -0.717 1.00 0.00 C ATOM 448 CD ARG A 30 -10.758 1.329 -0.097 1.00 0.00 C ATOM 449 NE ARG A 30 -12.010 1.574 -0.867 1.00 0.00 N ATOM 450 CZ ARG A 30 -11.997 1.503 -2.170 1.00 0.00 C ATOM 451 NH1 ARG A 30 -11.919 0.343 -2.759 1.00 0.00 N ATOM 452 NH2 ARG A 30 -12.064 2.594 -2.882 1.00 0.00 N ATOM 0 H ARG A 30 -5.576 0.871 -0.412 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.334 2.761 -1.946 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -8.426 0.502 -1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.206 0.800 0.231 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.450 3.050 -0.146 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.877 2.438 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.514 0.267 -0.106 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.897 1.615 0.946 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.876 1.797 -0.376 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.868 -0.510 -2.202 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.909 0.288 -3.777 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.126 3.501 -2.420 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.054 2.540 -3.901 1.00 0.00 H new ATOM 466 N SER A 31 -6.784 4.409 -0.144 1.00 0.00 N ATOM 467 CA SER A 31 -6.547 5.389 0.954 1.00 0.00 C ATOM 468 C SER A 31 -7.744 5.390 1.910 1.00 0.00 C ATOM 469 O SER A 31 -8.877 5.226 1.503 1.00 0.00 O ATOM 470 CB SER A 31 -6.373 6.787 0.359 1.00 0.00 C ATOM 471 OG SER A 31 -5.578 7.574 1.237 1.00 0.00 O ATOM 0 H SER A 31 -6.845 4.812 -1.079 1.00 0.00 H new ATOM 0 HA SER A 31 -5.647 5.109 1.500 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.899 6.722 -0.620 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.346 7.256 0.211 1.00 0.00 H new ATOM 0 HG SER A 31 -5.235 7.010 1.961 1.00 0.00 H new ATOM 477 N TYR A 32 -7.499 5.578 3.179 1.00 0.00 N ATOM 478 CA TYR A 32 -8.623 5.592 4.159 1.00 0.00 C ATOM 479 C TYR A 32 -9.646 6.648 3.741 1.00 0.00 C ATOM 480 O TYR A 32 -10.725 6.333 3.276 1.00 0.00 O ATOM 481 CB TYR A 32 -8.085 5.933 5.550 1.00 0.00 C ATOM 482 CG TYR A 32 -7.244 4.791 6.065 1.00 0.00 C ATOM 483 CD1 TYR A 32 -7.776 3.499 6.123 1.00 0.00 C ATOM 484 CD2 TYR A 32 -5.931 5.025 6.488 1.00 0.00 C ATOM 485 CE1 TYR A 32 -6.996 2.440 6.600 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.149 3.968 6.968 1.00 0.00 C ATOM 487 CZ TYR A 32 -5.682 2.676 7.023 1.00 0.00 C ATOM 488 OH TYR A 32 -4.911 1.632 7.496 1.00 0.00 O ATOM 0 H TYR A 32 -6.572 5.722 3.579 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.096 4.610 4.182 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -7.489 6.845 5.506 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -8.912 6.125 6.233 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -8.790 3.318 5.799 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -5.520 6.023 6.444 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.407 1.442 6.642 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.136 4.150 7.295 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.232 1.398 6.829 1.00 0.00 H new ATOM 498 N PHE A 33 -9.317 7.899 3.904 1.00 0.00 N ATOM 499 CA PHE A 33 -10.268 8.978 3.520 1.00 0.00 C ATOM 500 C PHE A 33 -9.663 9.812 2.383 1.00 0.00 C ATOM 501 O PHE A 33 -8.514 9.634 2.031 1.00 0.00 O ATOM 502 CB PHE A 33 -10.526 9.878 4.731 1.00 0.00 C ATOM 503 CG PHE A 33 -11.908 9.609 5.274 1.00 0.00 C ATOM 504 CD1 PHE A 33 -12.324 8.291 5.511 1.00 0.00 C ATOM 505 CD2 PHE A 33 -12.775 10.674 5.541 1.00 0.00 C ATOM 506 CE1 PHE A 33 -13.605 8.041 6.017 1.00 0.00 C ATOM 507 CE2 PHE A 33 -14.057 10.425 6.045 1.00 0.00 C ATOM 508 CZ PHE A 33 -14.471 9.109 6.283 1.00 0.00 C ATOM 0 H PHE A 33 -8.428 8.221 4.288 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.207 8.536 3.186 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.778 9.691 5.502 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.434 10.926 4.445 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.656 7.468 5.303 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -12.455 11.689 5.358 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -13.925 7.026 6.202 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.726 11.247 6.250 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.460 8.917 6.672 1.00 0.00 H new ATOM 518 N PRO A 34 -10.462 10.699 1.847 1.00 0.00 N ATOM 519 CA PRO A 34 -10.040 11.583 0.746 1.00 0.00 C ATOM 520 C PRO A 34 -9.173 12.724 1.285 1.00 0.00 C ATOM 521 O PRO A 34 -9.579 13.470 2.154 1.00 0.00 O ATOM 522 CB PRO A 34 -11.362 12.117 0.185 1.00 0.00 C ATOM 523 CG PRO A 34 -12.404 11.971 1.319 1.00 0.00 C ATOM 524 CD PRO A 34 -11.859 10.904 2.286 1.00 0.00 C ATOM 0 HA PRO A 34 -9.440 11.075 -0.009 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -11.263 13.159 -0.120 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -11.666 11.554 -0.697 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -12.551 12.920 1.834 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -13.373 11.672 0.918 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -11.906 11.243 3.321 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -12.435 9.981 2.226 1.00 0.00 H new ATOM 532 N GLY A 35 -7.979 12.862 0.778 1.00 0.00 N ATOM 533 CA GLY A 35 -7.084 13.952 1.265 1.00 0.00 C ATOM 534 C GLY A 35 -6.077 13.372 2.259 1.00 0.00 C ATOM 535 O GLY A 35 -5.474 14.086 3.035 1.00 0.00 O ATOM 0 H GLY A 35 -7.584 12.269 0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.561 14.411 0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.673 14.736 1.741 1.00 0.00 H new ATOM 539 N SER A 36 -5.893 12.080 2.241 1.00 0.00 N ATOM 540 CA SER A 36 -4.927 11.449 3.184 1.00 0.00 C ATOM 541 C SER A 36 -3.672 11.019 2.420 1.00 0.00 C ATOM 542 O SER A 36 -3.577 11.192 1.223 1.00 0.00 O ATOM 543 CB SER A 36 -5.575 10.221 3.827 1.00 0.00 C ATOM 544 OG SER A 36 -4.924 9.935 5.057 1.00 0.00 O ATOM 0 H SER A 36 -6.371 11.434 1.613 1.00 0.00 H new ATOM 0 HA SER A 36 -4.653 12.166 3.958 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.636 10.403 3.998 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.503 9.365 3.157 1.00 0.00 H new ATOM 0 HG SER A 36 -5.339 9.150 5.472 1.00 0.00 H new ATOM 550 N THR A 37 -2.709 10.465 3.107 1.00 0.00 N ATOM 551 CA THR A 37 -1.463 10.028 2.419 1.00 0.00 C ATOM 552 C THR A 37 -1.259 8.526 2.635 1.00 0.00 C ATOM 553 O THR A 37 -0.412 7.910 2.020 1.00 0.00 O ATOM 554 CB THR A 37 -0.267 10.793 2.991 1.00 0.00 C ATOM 555 OG1 THR A 37 -0.580 12.178 3.052 1.00 0.00 O ATOM 556 CG2 THR A 37 0.953 10.584 2.094 1.00 0.00 C ATOM 0 H THR A 37 -2.732 10.297 4.113 1.00 0.00 H new ATOM 0 HA THR A 37 -1.548 10.233 1.352 1.00 0.00 H new ATOM 0 HB THR A 37 -0.045 10.424 3.992 1.00 0.00 H new ATOM 0 HG1 THR A 37 0.184 12.670 3.420 1.00 0.00 H new ATOM 0 HG21 THR A 37 1.803 11.130 2.503 1.00 0.00 H new ATOM 0 HG22 THR A 37 1.192 9.522 2.047 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.735 10.952 1.091 1.00 0.00 H new ATOM 564 N TYR A 38 -2.029 7.932 3.505 1.00 0.00 N ATOM 565 CA TYR A 38 -1.878 6.471 3.758 1.00 0.00 C ATOM 566 C TYR A 38 -3.251 5.799 3.715 1.00 0.00 C ATOM 567 O TYR A 38 -4.272 6.457 3.671 1.00 0.00 O ATOM 568 CB TYR A 38 -1.245 6.253 5.136 1.00 0.00 C ATOM 569 CG TYR A 38 0.103 5.594 4.971 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.247 6.380 4.774 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.213 4.200 5.013 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.497 5.771 4.620 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.463 3.590 4.858 1.00 0.00 C ATOM 574 CZ TYR A 38 2.605 4.377 4.664 1.00 0.00 C ATOM 575 OH TYR A 38 3.839 3.774 4.512 1.00 0.00 O ATOM 0 H TYR A 38 -2.756 8.395 4.051 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.238 6.035 2.991 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.135 7.206 5.653 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.894 5.630 5.752 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.163 7.456 4.741 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.668 3.594 5.165 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.378 6.377 4.467 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.547 2.514 4.888 1.00 0.00 H new ATOM 0 HH TYR A 38 3.737 2.801 4.569 1.00 0.00 H new ATOM 585 N GLY A 39 -3.285 4.496 3.727 1.00 0.00 N ATOM 586 CA GLY A 39 -4.596 3.786 3.686 1.00 0.00 C ATOM 587 C GLY A 39 -4.402 2.323 4.087 1.00 0.00 C ATOM 588 O GLY A 39 -3.668 2.013 5.003 1.00 0.00 O ATOM 0 H GLY A 39 -2.464 3.892 3.763 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.303 4.268 4.362 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.022 3.845 2.684 1.00 0.00 H new ATOM 592 N ARG A 40 -5.058 1.422 3.408 1.00 0.00 N ATOM 593 CA ARG A 40 -4.913 -0.022 3.748 1.00 0.00 C ATOM 594 C ARG A 40 -4.536 -0.809 2.493 1.00 0.00 C ATOM 595 O ARG A 40 -4.635 -0.319 1.386 1.00 0.00 O ATOM 596 CB ARG A 40 -6.240 -0.547 4.302 1.00 0.00 C ATOM 597 CG ARG A 40 -6.058 -0.952 5.766 1.00 0.00 C ATOM 598 CD ARG A 40 -7.404 -1.394 6.345 1.00 0.00 C ATOM 599 NE ARG A 40 -7.443 -2.880 6.434 1.00 0.00 N ATOM 600 CZ ARG A 40 -8.080 -3.573 5.530 1.00 0.00 C ATOM 601 NH1 ARG A 40 -9.352 -3.365 5.326 1.00 0.00 N ATOM 602 NH2 ARG A 40 -7.445 -4.471 4.830 1.00 0.00 N ATOM 0 H ARG A 40 -5.689 1.624 2.632 1.00 0.00 H new ATOM 0 HA ARG A 40 -4.131 -0.143 4.497 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.010 0.220 4.219 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.578 -1.402 3.716 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.333 -1.763 5.843 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.661 -0.114 6.339 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.548 -0.956 7.333 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.218 -1.035 5.715 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.971 -3.357 7.202 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.848 -2.661 5.873 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.850 -3.906 4.620 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.450 -4.632 4.989 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.943 -5.013 4.123 1.00 0.00 H new ATOM 616 N CYS A 41 -4.103 -2.029 2.654 1.00 0.00 N ATOM 617 CA CYS A 41 -3.719 -2.847 1.469 1.00 0.00 C ATOM 618 C CYS A 41 -4.567 -4.121 1.429 1.00 0.00 C ATOM 619 O CYS A 41 -4.670 -4.838 2.405 1.00 0.00 O ATOM 620 CB CYS A 41 -2.241 -3.221 1.564 1.00 0.00 C ATOM 621 SG CYS A 41 -1.477 -3.101 -0.074 1.00 0.00 S ATOM 0 H CYS A 41 -3.998 -2.495 3.555 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.890 -2.270 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.732 -2.558 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.136 -4.234 1.952 1.00 0.00 H new ATOM 626 N GLN A 42 -5.172 -4.405 0.311 1.00 0.00 N ATOM 627 CA GLN A 42 -6.011 -5.633 0.207 1.00 0.00 C ATOM 628 C GLN A 42 -5.517 -6.488 -0.961 1.00 0.00 C ATOM 629 O GLN A 42 -5.062 -5.979 -1.964 1.00 0.00 O ATOM 630 CB GLN A 42 -7.468 -5.233 -0.033 1.00 0.00 C ATOM 631 CG GLN A 42 -7.536 -4.222 -1.181 1.00 0.00 C ATOM 632 CD GLN A 42 -8.996 -3.983 -1.562 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.864 -4.763 -1.217 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.310 -2.930 -2.267 1.00 0.00 N ATOM 0 H GLN A 42 -5.123 -3.840 -0.537 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.939 -6.205 1.132 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -8.063 -6.114 -0.274 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.892 -4.800 0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -7.069 -3.284 -0.882 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -6.981 -4.595 -2.042 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -8.584 -2.275 -2.557 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.282 -2.762 -2.528 1.00 0.00 H new ATOM 643 N ARG A 43 -5.606 -7.784 -0.839 1.00 0.00 N ATOM 644 CA ARG A 43 -5.144 -8.668 -1.945 1.00 0.00 C ATOM 645 C ARG A 43 -6.294 -8.904 -2.925 1.00 0.00 C ATOM 646 O ARG A 43 -6.515 -10.007 -3.384 1.00 0.00 O ATOM 647 CB ARG A 43 -4.674 -10.006 -1.373 1.00 0.00 C ATOM 648 CG ARG A 43 -3.606 -10.607 -2.288 1.00 0.00 C ATOM 649 CD ARG A 43 -3.310 -12.043 -1.856 1.00 0.00 C ATOM 650 NE ARG A 43 -3.312 -12.933 -3.051 1.00 0.00 N ATOM 651 CZ ARG A 43 -3.959 -14.066 -3.020 1.00 0.00 C ATOM 652 NH1 ARG A 43 -3.480 -15.072 -2.343 1.00 0.00 N ATOM 653 NH2 ARG A 43 -5.083 -14.191 -3.670 1.00 0.00 N ATOM 0 H ARG A 43 -5.978 -8.268 -0.022 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.315 -8.190 -2.467 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.270 -9.863 -0.371 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -5.517 -10.691 -1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -3.948 -10.591 -3.323 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.696 -10.008 -2.244 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.343 -12.091 -1.355 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.058 -12.379 -1.138 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.808 -12.657 -3.893 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -2.600 -14.974 -1.838 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.986 -15.957 -2.319 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.455 -13.404 -4.202 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -5.590 -15.076 -3.647 1.00 0.00 H new ATOM 667 N TYR A 44 -7.030 -7.874 -3.249 1.00 0.00 N ATOM 668 CA TYR A 44 -8.168 -8.039 -4.197 1.00 0.00 C ATOM 669 C TYR A 44 -7.723 -7.615 -5.600 1.00 0.00 C ATOM 670 O TYR A 44 -6.708 -6.947 -5.701 1.00 0.00 O ATOM 671 CB TYR A 44 -9.339 -7.164 -3.745 1.00 0.00 C ATOM 672 CG TYR A 44 -10.411 -8.036 -3.134 1.00 0.00 C ATOM 673 CD1 TYR A 44 -10.061 -9.045 -2.230 1.00 0.00 C ATOM 674 CD2 TYR A 44 -11.754 -7.834 -3.475 1.00 0.00 C ATOM 675 CE1 TYR A 44 -11.056 -9.852 -1.664 1.00 0.00 C ATOM 676 CE2 TYR A 44 -12.749 -8.643 -2.908 1.00 0.00 C ATOM 677 CZ TYR A 44 -12.400 -9.652 -2.004 1.00 0.00 C ATOM 678 OH TYR A 44 -13.379 -10.448 -1.447 1.00 0.00 O ATOM 679 OXT TYR A 44 -8.409 -7.965 -6.546 1.00 0.00 O ATOM 0 H TYR A 44 -6.892 -6.926 -2.898 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.482 -9.083 -4.214 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -8.997 -6.427 -3.019 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -9.744 -6.612 -4.593 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -9.025 -9.201 -1.969 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -12.023 -7.056 -4.174 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -10.787 -10.630 -0.964 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -13.785 -8.487 -3.169 1.00 0.00 H new ATOM 0 HH TYR A 44 -14.256 -10.175 -1.789 1.00 0.00 H new