USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 62 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0965) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0222 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.129 X(o=0.13,f=0) USER MOD Single : A 32 LYS NZ :NH3+ -153:sc= 0.372 (180deg=-0.963) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot -9:sc= 0.432 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -1.06 USER MOD Single : A 46 LYS NZ :NH3+ -148:sc= -0.0868 (180deg=-1.48!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.340 -1.890 1.070 1.00 0.00 N ATOM 2 CA ALA A 1 1.650 -1.220 -0.050 1.00 0.00 C ATOM 3 C ALA A 1 2.570 -0.600 -1.100 1.00 0.00 C ATOM 4 O ALA A 1 3.530 0.110 -0.780 1.00 0.00 O ATOM 5 CB ALA A 1 0.700 -0.160 0.510 1.00 0.00 C ATOM 0 H1 ALA A 1 1.636 -2.279 1.729 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.932 -2.662 0.701 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.939 -1.202 1.570 1.00 0.00 H new ATOM 0 HA ALA A 1 1.106 -2.002 -0.580 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.187 0.339 -0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.034 -0.636 1.160 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.269 0.573 1.081 1.00 0.00 H new ATOM 9 N ALA A 2 2.230 -0.880 -2.350 1.00 0.00 N ATOM 10 CA ALA A 2 2.950 -0.380 -3.530 1.00 0.00 C ATOM 11 C ALA A 2 2.850 1.140 -3.690 1.00 0.00 C ATOM 12 O ALA A 2 1.790 1.740 -3.590 1.00 0.00 O ATOM 13 CB ALA A 2 2.430 -1.080 -4.790 1.00 0.00 C ATOM 0 H ALA A 2 1.433 -1.471 -2.585 1.00 0.00 H new ATOM 0 HA ALA A 2 4.005 -0.611 -3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.967 -0.706 -5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.588 -2.155 -4.700 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.365 -0.878 -4.905 1.00 0.00 H new ATOM 15 N CYS A 3 4.030 1.710 -3.900 1.00 0.00 N ATOM 16 CA CYS A 3 4.280 3.160 -3.940 1.00 0.00 C ATOM 17 C CYS A 3 5.120 3.600 -5.140 1.00 0.00 C ATOM 18 O CYS A 3 6.000 2.880 -5.630 1.00 0.00 O ATOM 19 CB CYS A 3 5.010 3.500 -2.640 1.00 0.00 C ATOM 20 SG CYS A 3 5.480 5.250 -2.450 1.00 0.00 S ATOM 0 H CYS A 3 4.876 1.161 -4.054 1.00 0.00 H new ATOM 0 HA CYS A 3 3.331 3.686 -4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.375 3.218 -1.801 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.911 2.889 -2.577 1.00 0.00 H new ATOM 22 N LYS A 4 4.830 4.820 -5.570 1.00 0.00 N ATOM 23 CA LYS A 4 5.580 5.520 -6.630 1.00 0.00 C ATOM 24 C LYS A 4 6.970 5.970 -6.150 1.00 0.00 C ATOM 25 O LYS A 4 7.140 6.460 -5.040 1.00 0.00 O ATOM 26 CB LYS A 4 4.780 6.690 -7.200 1.00 0.00 C ATOM 27 CG LYS A 4 4.360 7.740 -6.170 1.00 0.00 C ATOM 28 CD LYS A 4 3.590 8.880 -6.840 1.00 0.00 C ATOM 29 CE LYS A 4 3.200 9.980 -5.840 1.00 0.00 C ATOM 30 NZ LYS A 4 4.380 10.690 -5.350 1.00 0.00 N ATOM 0 H LYS A 4 4.057 5.369 -5.193 1.00 0.00 H new ATOM 0 HA LYS A 4 5.737 4.804 -7.436 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.375 7.177 -7.973 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.886 6.299 -7.685 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.739 7.276 -5.404 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.242 8.137 -5.668 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.200 9.312 -7.634 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.690 8.482 -7.310 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.520 10.685 -6.318 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.663 9.538 -5.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.082 11.529 -4.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.931 10.061 -4.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.967 10.985 -6.156 1.00 0.00 H new ATOM 35 N CYS A 5 7.950 5.630 -6.970 1.00 0.00 N ATOM 36 CA CYS A 5 9.370 5.930 -6.720 1.00 0.00 C ATOM 37 C CYS A 5 10.150 6.510 -7.900 1.00 0.00 C ATOM 38 O CYS A 5 9.930 6.190 -9.070 1.00 0.00 O ATOM 39 CB CYS A 5 10.070 4.670 -6.200 1.00 0.00 C ATOM 40 SG CYS A 5 9.950 4.600 -4.370 1.00 0.00 S ATOM 0 H CYS A 5 7.790 5.130 -7.844 1.00 0.00 H new ATOM 0 HA CYS A 5 9.367 6.728 -5.977 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.613 3.782 -6.637 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.117 4.673 -6.505 1.00 0.00 H new ATOM 42 N ASP A 6 11.100 7.360 -7.510 1.00 0.00 N ATOM 43 CA ASP A 6 11.990 8.110 -8.410 1.00 0.00 C ATOM 44 C ASP A 6 13.470 7.740 -8.330 1.00 0.00 C ATOM 45 O ASP A 6 14.210 7.970 -9.290 1.00 0.00 O ATOM 46 CB ASP A 6 11.790 9.610 -8.200 1.00 0.00 C ATOM 47 CG ASP A 6 12.050 10.070 -6.770 1.00 0.00 C ATOM 48 OD1 ASP A 6 11.090 10.050 -5.980 1.00 0.00 O ATOM 49 OD2 ASP A 6 13.240 10.320 -6.460 1.00 0.00 O ATOM 0 H ASP A 6 11.281 7.555 -6.525 1.00 0.00 H new ATOM 0 HA ASP A 6 11.697 7.821 -9.419 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.453 10.153 -8.873 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.769 9.873 -8.477 1.00 0.00 H new ATOM 139 N LEU A 17 6.440 2.750 -10.130 1.00 0.00 N ATOM 140 CA LEU A 17 5.750 2.030 -9.060 1.00 0.00 C ATOM 141 C LEU A 17 6.520 0.760 -8.680 1.00 0.00 C ATOM 142 O LEU A 17 6.510 -0.230 -9.400 1.00 0.00 O ATOM 143 CB LEU A 17 4.320 1.700 -9.510 1.00 0.00 C ATOM 144 CG LEU A 17 3.410 1.360 -8.330 1.00 0.00 C ATOM 145 CD1 LEU A 17 2.890 2.630 -7.670 1.00 0.00 C ATOM 146 CD2 LEU A 17 2.220 0.540 -8.820 1.00 0.00 C ATOM 0 HA LEU A 17 5.701 2.660 -8.172 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.906 2.550 -10.053 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.343 0.859 -10.203 1.00 0.00 H new ATOM 0 HG LEU A 17 3.989 0.789 -7.604 1.00 0.00 H new ATOM 0 HD11 LEU A 17 2.244 2.367 -6.832 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.730 3.222 -7.308 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.323 3.212 -8.397 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.573 0.299 -7.977 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.659 1.117 -9.555 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.578 -0.382 -9.278 1.00 0.00 H new ATOM 148 N THR A 18 7.360 0.930 -7.660 1.00 0.00 N ATOM 149 CA THR A 18 8.280 -0.100 -7.170 1.00 0.00 C ATOM 150 C THR A 18 8.310 -0.200 -5.640 1.00 0.00 C ATOM 151 O THR A 18 8.150 -1.280 -5.070 1.00 0.00 O ATOM 152 CB THR A 18 9.720 0.110 -7.650 1.00 0.00 C ATOM 153 OG1 THR A 18 10.160 1.440 -7.370 1.00 0.00 O ATOM 154 CG2 THR A 18 9.890 -0.270 -9.130 1.00 0.00 C ATOM 0 H THR A 18 7.423 1.805 -7.139 1.00 0.00 H new ATOM 0 HA THR A 18 7.884 -1.025 -7.588 1.00 0.00 H new ATOM 0 HB THR A 18 10.365 -0.566 -7.089 1.00 0.00 H new ATOM 0 HG1 THR A 18 11.082 1.552 -7.683 1.00 0.00 H new ATOM 0 HG21 THR A 18 10.925 -0.107 -9.431 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.634 -1.320 -9.268 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.232 0.347 -9.742 1.00 0.00 H new ATOM 157 N GLY A 19 8.700 0.920 -5.030 1.00 0.00 N ATOM 158 CA GLY A 19 8.760 1.120 -3.580 1.00 0.00 C ATOM 159 C GLY A 19 7.540 0.620 -2.800 1.00 0.00 C ATOM 160 O GLY A 19 6.440 0.480 -3.320 1.00 0.00 O ATOM 0 H GLY A 19 8.994 1.745 -5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.647 0.616 -3.197 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.887 2.184 -3.381 1.00 0.00 H new ATOM 162 N THR A 20 7.850 0.240 -1.560 1.00 0.00 N ATOM 163 CA THR A 20 6.860 -0.150 -0.550 1.00 0.00 C ATOM 164 C THR A 20 6.800 0.950 0.510 1.00 0.00 C ATOM 165 O THR A 20 7.810 1.560 0.860 1.00 0.00 O ATOM 166 CB THR A 20 7.280 -1.450 0.150 1.00 0.00 C ATOM 167 OG1 THR A 20 7.730 -2.400 -0.830 1.00 0.00 O ATOM 168 CG2 THR A 20 6.110 -2.080 0.920 1.00 0.00 C ATOM 0 H THR A 20 8.811 0.193 -1.222 1.00 0.00 H new ATOM 0 HA THR A 20 5.897 -0.297 -1.038 1.00 0.00 H new ATOM 0 HB THR A 20 8.076 -1.203 0.852 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.000 -3.229 -0.382 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.444 -2.998 1.403 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.754 -1.381 1.677 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.300 -2.308 0.228 1.00 0.00 H new ATOM 171 N VAL A 21 5.580 1.240 0.950 1.00 0.00 N ATOM 172 CA VAL A 21 5.300 2.160 2.070 1.00 0.00 C ATOM 173 C VAL A 21 5.820 1.550 3.370 1.00 0.00 C ATOM 174 O VAL A 21 5.350 0.520 3.860 1.00 0.00 O ATOM 175 CB VAL A 21 3.820 2.520 2.140 1.00 0.00 C ATOM 176 CG1 VAL A 21 3.530 3.510 3.270 1.00 0.00 C ATOM 177 CG2 VAL A 21 3.320 3.160 0.840 1.00 0.00 C ATOM 0 H VAL A 21 4.737 0.840 0.538 1.00 0.00 H new ATOM 0 HA VAL A 21 5.826 3.100 1.905 1.00 0.00 H new ATOM 0 HB VAL A 21 3.302 1.577 2.317 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.465 3.741 3.287 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.821 3.069 4.224 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.098 4.426 3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.261 3.400 0.936 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.882 4.073 0.644 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.461 2.463 0.014 1.00 0.00 H new ATOM 179 N ASP A 22 6.900 2.180 3.830 1.00 0.00 N ATOM 180 CA ASP A 22 7.640 1.900 5.070 1.00 0.00 C ATOM 181 C ASP A 22 7.440 3.070 6.040 1.00 0.00 C ATOM 182 O ASP A 22 7.100 4.180 5.630 1.00 0.00 O ATOM 183 CB ASP A 22 9.130 1.800 4.760 1.00 0.00 C ATOM 184 CG ASP A 22 9.480 0.840 3.610 1.00 0.00 C ATOM 185 OD1 ASP A 22 9.380 -0.390 3.830 1.00 0.00 O ATOM 186 OD2 ASP A 22 9.880 1.370 2.560 1.00 0.00 O ATOM 0 H ASP A 22 7.314 2.955 3.313 1.00 0.00 H new ATOM 0 HA ASP A 22 7.279 0.967 5.504 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.504 2.794 4.513 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.654 1.476 5.659 1.00 0.00 H new ATOM 188 N LEU A 23 7.760 2.830 7.310 1.00 0.00 N ATOM 189 CA LEU A 23 7.570 3.830 8.370 1.00 0.00 C ATOM 190 C LEU A 23 8.850 4.590 8.710 1.00 0.00 C ATOM 191 O LEU A 23 9.810 4.020 9.210 1.00 0.00 O ATOM 192 CB LEU A 23 6.950 3.210 9.620 1.00 0.00 C ATOM 193 CG LEU A 23 5.450 2.910 9.560 1.00 0.00 C ATOM 194 CD1 LEU A 23 4.620 4.160 9.250 1.00 0.00 C ATOM 195 CD2 LEU A 23 5.100 1.760 8.610 1.00 0.00 C ATOM 0 H LEU A 23 8.155 1.948 7.636 1.00 0.00 H new ATOM 0 HA LEU A 23 6.870 4.564 7.971 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.476 2.280 9.837 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.131 3.881 10.460 1.00 0.00 H new ATOM 0 HG LEU A 23 5.182 2.576 10.562 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.563 3.896 9.218 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.784 4.907 10.026 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.922 4.567 8.285 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.022 1.599 8.615 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.425 2.010 7.600 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.604 0.851 8.938 1.00 0.00 H new ATOM 197 N GLY A 24 8.780 5.890 8.450 1.00 0.00 N ATOM 198 CA GLY A 24 9.850 6.880 8.660 1.00 0.00 C ATOM 199 C GLY A 24 11.110 6.640 7.830 1.00 0.00 C ATOM 200 O GLY A 24 11.310 7.220 6.760 1.00 0.00 O ATOM 0 H GLY A 24 7.934 6.312 8.067 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.461 7.871 8.427 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.121 6.884 9.716 1.00 0.00 H new ATOM 202 N SER A 25 11.920 5.720 8.350 1.00 0.00 N ATOM 203 CA SER A 25 13.260 5.390 7.850 1.00 0.00 C ATOM 204 C SER A 25 13.420 3.890 7.540 1.00 0.00 C ATOM 205 O SER A 25 12.960 3.050 8.310 1.00 0.00 O ATOM 206 CB SER A 25 14.310 5.800 8.880 1.00 0.00 C ATOM 207 OG SER A 25 13.980 5.260 10.170 1.00 0.00 O ATOM 0 H SER A 25 11.655 5.161 9.161 1.00 0.00 H new ATOM 0 HA SER A 25 13.399 5.940 6.919 1.00 0.00 H new ATOM 0 HB2 SER A 25 15.292 5.444 8.570 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.368 6.887 8.937 1.00 0.00 H new ATOM 0 HG SER A 25 14.662 5.528 10.821 1.00 0.00 H new ATOM 210 N CYS A 26 14.210 3.610 6.520 1.00 0.00 N ATOM 211 CA CYS A 26 14.450 2.250 6.020 1.00 0.00 C ATOM 212 C CYS A 26 15.760 1.620 6.480 1.00 0.00 C ATOM 213 O CYS A 26 16.790 2.290 6.600 1.00 0.00 O ATOM 214 CB CYS A 26 14.410 2.240 4.490 1.00 0.00 C ATOM 215 SG CYS A 26 12.690 2.430 3.890 1.00 0.00 S ATOM 0 H CYS A 26 14.716 4.327 6.000 1.00 0.00 H new ATOM 0 HA CYS A 26 13.650 1.645 6.447 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.029 3.048 4.099 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.831 1.307 4.116 1.00 0.00 H new ATOM 217 N ASN A 27 15.700 0.300 6.670 1.00 0.00 N ATOM 218 CA ASN A 27 16.890 -0.510 6.980 1.00 0.00 C ATOM 219 C ASN A 27 17.770 -0.660 5.750 1.00 0.00 C ATOM 220 O ASN A 27 17.280 -0.860 4.640 1.00 0.00 O ATOM 221 CB ASN A 27 16.470 -1.910 7.440 1.00 0.00 C ATOM 222 CG ASN A 27 17.580 -2.560 8.270 1.00 0.00 C ATOM 223 OD1 ASN A 27 17.730 -2.310 9.460 1.00 0.00 O ATOM 224 ND2 ASN A 27 18.500 -3.290 7.640 1.00 0.00 N ATOM 0 H ASN A 27 14.835 -0.238 6.615 1.00 0.00 H new ATOM 0 HA ASN A 27 17.443 -0.002 7.770 1.00 0.00 H new ATOM 0 HB2 ASN A 27 15.557 -1.846 8.031 1.00 0.00 H new ATOM 0 HB3 ASN A 27 16.245 -2.531 6.573 1.00 0.00 H new ATOM 0 HD21 ASN A 27 19.315 -3.632 8.148 1.00 0.00 H new ATOM 0 HD22 ASN A 27 18.389 -3.506 6.649 1.00 0.00 H new ATOM 228 N ALA A 28 19.080 -0.710 6.000 1.00 0.00 N ATOM 229 CA ALA A 28 20.100 -0.990 4.980 1.00 0.00 C ATOM 230 C ALA A 28 19.720 -2.200 4.130 1.00 0.00 C ATOM 231 O ALA A 28 19.300 -3.230 4.660 1.00 0.00 O ATOM 232 CB ALA A 28 21.450 -1.220 5.670 1.00 0.00 C ATOM 0 H ALA A 28 19.471 -0.555 6.929 1.00 0.00 H new ATOM 0 HA ALA A 28 20.171 -0.133 4.310 1.00 0.00 H new ATOM 0 HB1 ALA A 28 22.212 -1.428 4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.728 -0.328 6.231 1.00 0.00 H new ATOM 0 HB3 ALA A 28 21.371 -2.067 6.351 1.00 0.00 H new ATOM 234 N GLY A 29 19.690 -1.950 2.830 1.00 0.00 N ATOM 235 CA GLY A 29 19.140 -2.870 1.820 1.00 0.00 C ATOM 236 C GLY A 29 17.960 -2.240 1.090 1.00 0.00 C ATOM 237 O GLY A 29 17.940 -2.170 -0.140 1.00 0.00 O ATOM 0 H GLY A 29 20.053 -1.085 2.429 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.917 -3.134 1.102 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.822 -3.795 2.301 1.00 0.00 H new ATOM 239 N TRP A 30 17.040 -1.660 1.860 1.00 0.00 N ATOM 240 CA TRP A 30 15.860 -0.940 1.350 1.00 0.00 C ATOM 241 C TRP A 30 16.230 0.510 1.020 1.00 0.00 C ATOM 242 O TRP A 30 16.350 1.380 1.880 1.00 0.00 O ATOM 243 CB TRP A 30 14.720 -1.010 2.360 1.00 0.00 C ATOM 244 CG TRP A 30 14.060 -2.390 2.430 1.00 0.00 C ATOM 245 CD1 TRP A 30 14.400 -3.360 3.280 1.00 0.00 C ATOM 246 CD2 TRP A 30 12.940 -2.820 1.730 1.00 0.00 C ATOM 247 NE1 TRP A 30 13.550 -4.370 3.150 1.00 0.00 N ATOM 248 CE2 TRP A 30 12.650 -4.090 2.210 1.00 0.00 C ATOM 249 CE3 TRP A 30 12.160 -2.240 0.740 1.00 0.00 C ATOM 250 CZ2 TRP A 30 11.570 -4.800 1.710 1.00 0.00 C ATOM 251 CZ3 TRP A 30 11.080 -2.950 0.240 1.00 0.00 C ATOM 252 CH2 TRP A 30 10.790 -4.220 0.720 1.00 0.00 C ATOM 0 H TRP A 30 17.090 -1.674 2.879 1.00 0.00 H new ATOM 0 HA TRP A 30 15.519 -1.417 0.431 1.00 0.00 H new ATOM 0 HB2 TRP A 30 15.101 -0.746 3.347 1.00 0.00 H new ATOM 0 HB3 TRP A 30 13.966 -0.267 2.100 1.00 0.00 H new ATOM 0 HD1 TRP A 30 15.234 -3.328 3.965 1.00 0.00 H new ATOM 0 HE1 TRP A 30 13.581 -5.234 3.691 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.390 -1.253 0.366 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 11.340 -5.787 2.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.460 -2.512 -0.528 1.00 0.00 H new ATOM 0 HH2 TRP A 30 9.947 -4.763 0.318 1.00 0.00 H new ATOM 255 N GLU A 31 16.480 0.700 -0.270 1.00 0.00 N ATOM 256 CA GLU A 31 16.930 1.970 -0.860 1.00 0.00 C ATOM 257 C GLU A 31 15.770 2.960 -0.980 1.00 0.00 C ATOM 258 O GLU A 31 14.760 2.660 -1.610 1.00 0.00 O ATOM 259 CB GLU A 31 17.520 1.730 -2.260 1.00 0.00 C ATOM 260 CG GLU A 31 18.780 0.870 -2.260 1.00 0.00 C ATOM 261 CD GLU A 31 19.950 1.510 -1.510 1.00 0.00 C ATOM 262 OE1 GLU A 31 20.370 2.610 -1.920 1.00 0.00 O ATOM 263 OE2 GLU A 31 20.380 0.890 -0.510 1.00 0.00 O ATOM 0 H GLU A 31 16.374 -0.043 -0.961 1.00 0.00 H new ATOM 0 HA GLU A 31 17.692 2.387 -0.202 1.00 0.00 H new ATOM 0 HB2 GLU A 31 16.765 1.252 -2.885 1.00 0.00 H new ATOM 0 HB3 GLU A 31 17.749 2.693 -2.717 1.00 0.00 H new ATOM 0 HG2 GLU A 31 18.552 -0.095 -1.808 1.00 0.00 H new ATOM 0 HG3 GLU A 31 19.080 0.677 -3.290 1.00 0.00 H new ATOM 265 N LYS A 32 15.920 4.060 -0.250 1.00 0.00 N ATOM 266 CA LYS A 32 14.990 5.200 -0.260 1.00 0.00 C ATOM 267 C LYS A 32 14.800 5.790 -1.660 1.00 0.00 C ATOM 268 O LYS A 32 15.560 6.620 -2.150 1.00 0.00 O ATOM 269 CB LYS A 32 15.460 6.270 0.720 1.00 0.00 C ATOM 270 CG LYS A 32 15.090 5.920 2.170 1.00 0.00 C ATOM 271 CD LYS A 32 15.530 7.040 3.120 1.00 0.00 C ATOM 272 CE LYS A 32 14.940 6.870 4.520 1.00 0.00 C ATOM 273 NZ LYS A 32 13.480 7.070 4.470 1.00 0.00 N ATOM 0 H LYS A 32 16.709 4.194 0.383 1.00 0.00 H new ATOM 0 HA LYS A 32 14.016 4.827 0.056 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.541 6.387 0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 32 15.015 7.228 0.453 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.014 5.768 2.251 1.00 0.00 H new ATOM 0 HG3 LYS A 32 15.567 4.983 2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 32 16.618 7.054 3.185 1.00 0.00 H new ATOM 0 HD3 LYS A 32 15.223 8.003 2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.168 5.875 4.903 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.392 7.587 5.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 13.144 7.406 5.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.251 7.775 3.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.014 6.169 4.239 1.00 0.00 H new ATOM 278 N CYS A 33 13.720 5.320 -2.280 1.00 0.00 N ATOM 279 CA CYS A 33 13.360 5.680 -3.660 1.00 0.00 C ATOM 280 C CYS A 33 12.380 6.840 -3.800 1.00 0.00 C ATOM 281 O CYS A 33 12.240 7.430 -4.870 1.00 0.00 O ATOM 282 CB CYS A 33 12.970 4.430 -4.460 1.00 0.00 C ATOM 283 SG CYS A 33 11.550 3.440 -3.880 1.00 0.00 S ATOM 0 H CYS A 33 13.063 4.675 -1.841 1.00 0.00 H new ATOM 0 HA CYS A 33 14.263 6.093 -4.110 1.00 0.00 H new ATOM 0 HB2 CYS A 33 12.762 4.742 -5.484 1.00 0.00 H new ATOM 0 HB3 CYS A 33 13.840 3.774 -4.497 1.00 0.00 H new ATOM 285 N ALA A 34 11.550 6.980 -2.760 1.00 0.00 N ATOM 286 CA ALA A 34 10.830 8.200 -2.390 1.00 0.00 C ATOM 287 C ALA A 34 11.010 8.360 -0.880 1.00 0.00 C ATOM 288 O ALA A 34 10.350 7.720 -0.070 1.00 0.00 O ATOM 289 CB ALA A 34 9.350 8.100 -2.790 1.00 0.00 C ATOM 0 H ALA A 34 11.354 6.207 -2.124 1.00 0.00 H new ATOM 0 HA ALA A 34 11.220 9.074 -2.912 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.834 9.017 -2.506 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.273 7.959 -3.868 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.892 7.253 -2.280 1.00 0.00 H new ATOM 291 N SER A 35 12.080 9.080 -0.550 1.00 0.00 N ATOM 292 CA SER A 35 12.590 9.250 0.820 1.00 0.00 C ATOM 293 C SER A 35 11.530 9.650 1.860 1.00 0.00 C ATOM 294 O SER A 35 11.650 9.290 3.030 1.00 0.00 O ATOM 295 CB SER A 35 13.710 10.290 0.830 1.00 0.00 C ATOM 296 OG SER A 35 13.210 11.490 0.220 1.00 0.00 O ATOM 0 H SER A 35 12.637 9.578 -1.245 1.00 0.00 H new ATOM 0 HA SER A 35 12.952 8.265 1.116 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.035 10.489 1.851 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.578 9.919 0.285 1.00 0.00 H new ATOM 0 HG SER A 35 13.913 12.173 0.217 1.00 0.00 H new ATOM 299 N TYR A 36 10.640 10.530 1.430 1.00 0.00 N ATOM 300 CA TYR A 36 9.400 10.900 2.140 1.00 0.00 C ATOM 301 C TYR A 36 8.230 10.820 1.160 1.00 0.00 C ATOM 302 O TYR A 36 8.380 11.120 -0.020 1.00 0.00 O ATOM 303 CB TYR A 36 9.570 12.310 2.710 1.00 0.00 C ATOM 304 CG TYR A 36 8.360 12.790 3.510 1.00 0.00 C ATOM 305 CD1 TYR A 36 8.130 12.280 4.790 1.00 0.00 C ATOM 306 CD2 TYR A 36 7.540 13.750 2.940 1.00 0.00 C ATOM 307 CE1 TYR A 36 7.050 12.770 5.520 1.00 0.00 C ATOM 308 CE2 TYR A 36 6.460 14.240 3.660 1.00 0.00 C ATOM 309 CZ TYR A 36 6.240 13.730 4.940 1.00 0.00 C ATOM 310 OH TYR A 36 5.190 14.220 5.660 1.00 0.00 O ATOM 0 H TYR A 36 10.754 11.030 0.548 1.00 0.00 H new ATOM 0 HA TYR A 36 9.196 10.219 2.966 1.00 0.00 H new ATOM 0 HB2 TYR A 36 10.452 12.331 3.351 1.00 0.00 H new ATOM 0 HB3 TYR A 36 9.754 13.005 1.891 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.777 11.521 5.205 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.740 14.114 1.943 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.849 12.408 6.518 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.809 14.994 3.242 1.00 0.00 H new ATOM 0 HH TYR A 36 5.076 13.688 6.475 1.00 0.00 H new ATOM 313 N TYR A 37 7.110 10.320 1.670 1.00 0.00 N ATOM 314 CA TYR A 37 5.870 10.160 0.900 1.00 0.00 C ATOM 315 C TYR A 37 4.710 10.930 1.540 1.00 0.00 C ATOM 316 O TYR A 37 4.180 11.870 0.960 1.00 0.00 O ATOM 317 CB TYR A 37 5.570 8.660 0.780 1.00 0.00 C ATOM 318 CG TYR A 37 4.440 8.310 -0.190 1.00 0.00 C ATOM 319 CD1 TYR A 37 4.500 8.760 -1.500 1.00 0.00 C ATOM 320 CD2 TYR A 37 3.510 7.360 0.220 1.00 0.00 C ATOM 321 CE1 TYR A 37 3.630 8.220 -2.440 1.00 0.00 C ATOM 322 CE2 TYR A 37 2.640 6.820 -0.720 1.00 0.00 C ATOM 323 CZ TYR A 37 2.730 7.240 -2.040 1.00 0.00 C ATOM 324 OH TYR A 37 2.060 6.550 -3.000 1.00 0.00 O ATOM 0 H TYR A 37 7.031 10.010 2.638 1.00 0.00 H new ATOM 0 HA TYR A 37 5.995 10.583 -0.097 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.477 8.146 0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.316 8.274 1.767 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.213 9.519 -1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.465 7.047 1.253 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.653 8.557 -3.466 1.00 0.00 H new ATOM 0 HE2 TYR A 37 1.905 6.085 -0.428 1.00 0.00 H new ATOM 0 HH TYR A 37 1.465 5.896 -2.578 1.00 0.00 H new ATOM 327 N THR A 38 4.300 10.470 2.720 1.00 0.00 N ATOM 328 CA THR A 38 3.200 11.030 3.520 1.00 0.00 C ATOM 329 C THR A 38 3.600 11.140 4.990 1.00 0.00 C ATOM 330 O THR A 38 4.630 10.580 5.380 1.00 0.00 O ATOM 331 CB THR A 38 1.960 10.130 3.430 1.00 0.00 C ATOM 332 OG1 THR A 38 2.310 8.800 3.810 1.00 0.00 O ATOM 333 CG2 THR A 38 1.290 10.180 2.060 1.00 0.00 C ATOM 0 H THR A 38 4.739 9.665 3.167 1.00 0.00 H new ATOM 0 HA THR A 38 2.977 12.020 3.122 1.00 0.00 H new ATOM 0 HB THR A 38 1.213 10.511 4.127 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.518 8.225 3.755 1.00 0.00 H new ATOM 0 HG21 THR A 38 0.420 9.524 2.057 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.975 11.201 1.846 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.996 9.850 1.298 1.00 0.00 H new ATOM 336 N ILE A 39 2.800 11.850 5.770 1.00 0.00 N ATOM 337 CA ILE A 39 2.920 12.050 7.220 1.00 0.00 C ATOM 338 C ILE A 39 4.210 11.550 7.880 1.00 0.00 C ATOM 339 O ILE A 39 5.150 12.330 7.990 1.00 0.00 O ATOM 340 CB ILE A 39 1.620 11.690 7.940 1.00 0.00 C ATOM 341 CG1 ILE A 39 1.670 12.110 9.410 1.00 0.00 C ATOM 342 CG2 ILE A 39 1.190 10.230 7.740 1.00 0.00 C ATOM 343 CD1 ILE A 39 0.300 12.220 10.090 1.00 0.00 C ATOM 0 H ILE A 39 1.991 12.339 5.387 1.00 0.00 H new ATOM 0 HA ILE A 39 3.059 13.123 7.352 1.00 0.00 H new ATOM 0 HB ILE A 39 0.828 12.270 7.467 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.277 11.390 9.959 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.175 13.073 9.482 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.261 10.047 8.279 1.00 0.00 H new ATOM 0 HG22 ILE A 39 1.037 10.038 6.678 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.967 9.567 8.121 1.00 0.00 H new ATOM 0 HD11 ILE A 39 0.433 12.523 11.129 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.306 12.962 9.570 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.202 11.253 10.055 1.00 0.00 H new ATOM 345 N ILE A 40 4.240 10.280 8.300 1.00 0.00 N ATOM 346 CA ILE A 40 5.450 9.600 8.790 1.00 0.00 C ATOM 347 C ILE A 40 5.780 8.310 8.040 1.00 0.00 C ATOM 348 O ILE A 40 6.300 7.340 8.600 1.00 0.00 O ATOM 349 CB ILE A 40 5.450 9.420 10.310 1.00 0.00 C ATOM 350 CG1 ILE A 40 4.110 9.030 10.930 1.00 0.00 C ATOM 351 CG2 ILE A 40 6.020 10.680 10.970 1.00 0.00 C ATOM 352 CD1 ILE A 40 3.670 7.600 10.620 1.00 0.00 C ATOM 0 H ILE A 40 3.412 9.684 8.310 1.00 0.00 H new ATOM 0 HA ILE A 40 6.272 10.278 8.560 1.00 0.00 H new ATOM 0 HB ILE A 40 6.087 8.558 10.507 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.173 9.153 12.011 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.344 9.719 10.575 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.021 10.555 12.053 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.040 10.843 10.622 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.405 11.540 10.705 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.710 7.403 11.097 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.572 7.475 9.542 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.414 6.900 11.000 1.00 0.00 H new ATOM 354 N ALA A 41 5.540 8.350 6.740 1.00 0.00 N ATOM 355 CA ALA A 41 5.730 7.230 5.800 1.00 0.00 C ATOM 356 C ALA A 41 6.580 7.620 4.600 1.00 0.00 C ATOM 357 O ALA A 41 6.440 8.690 4.000 1.00 0.00 O ATOM 358 CB ALA A 41 4.360 6.730 5.330 1.00 0.00 C ATOM 0 H ALA A 41 5.193 9.192 6.281 1.00 0.00 H new ATOM 0 HA ALA A 41 6.263 6.438 6.326 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.494 5.902 4.634 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.781 6.392 6.190 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.829 7.540 4.831 1.00 0.00 H new ATOM 360 N ASP A 42 7.450 6.680 4.250 1.00 0.00 N ATOM 361 CA ASP A 42 8.450 6.750 3.180 1.00 0.00 C ATOM 362 C ASP A 42 8.390 5.510 2.280 1.00 0.00 C ATOM 363 O ASP A 42 7.940 4.460 2.730 1.00 0.00 O ATOM 364 CB ASP A 42 9.830 6.890 3.830 1.00 0.00 C ATOM 365 CG ASP A 42 10.360 5.630 4.510 1.00 0.00 C ATOM 366 OD1 ASP A 42 9.740 5.170 5.490 1.00 0.00 O ATOM 367 OD2 ASP A 42 11.300 5.050 3.920 1.00 0.00 O ATOM 0 H ASP A 42 7.481 5.785 4.738 1.00 0.00 H new ATOM 0 HA ASP A 42 8.248 7.610 2.542 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.544 7.199 3.066 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.787 7.691 4.568 1.00 0.00 H new ATOM 369 N CYS A 43 8.990 5.590 1.100 1.00 0.00 N ATOM 370 CA CYS A 43 8.990 4.500 0.120 1.00 0.00 C ATOM 371 C CYS A 43 10.380 4.040 -0.330 1.00 0.00 C ATOM 372 O CYS A 43 11.170 4.790 -0.910 1.00 0.00 O ATOM 373 CB CYS A 43 8.150 4.870 -1.100 1.00 0.00 C ATOM 374 SG CYS A 43 6.420 5.240 -0.640 1.00 0.00 S ATOM 0 H CYS A 43 9.496 6.419 0.788 1.00 0.00 H new ATOM 0 HA CYS A 43 8.548 3.653 0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 43 8.589 5.736 -1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.169 4.050 -1.817 1.00 0.00 H new ATOM 376 N CYS A 44 10.600 2.750 -0.100 1.00 0.00 N ATOM 377 CA CYS A 44 11.860 2.060 -0.390 1.00 0.00 C ATOM 378 C CYS A 44 11.700 0.810 -1.260 1.00 0.00 C ATOM 379 O CYS A 44 10.690 0.110 -1.210 1.00 0.00 O ATOM 380 CB CYS A 44 12.550 1.660 0.920 1.00 0.00 C ATOM 381 SG CYS A 44 12.870 3.120 1.980 1.00 0.00 S ATOM 0 H CYS A 44 9.892 2.137 0.303 1.00 0.00 H new ATOM 0 HA CYS A 44 12.462 2.770 -0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 44 11.926 0.947 1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.491 1.156 0.698 1.00 0.00 H new ATOM 383 N ARG A 45 12.740 0.590 -2.060 1.00 0.00 N ATOM 384 CA ARG A 45 12.910 -0.580 -2.930 1.00 0.00 C ATOM 385 C ARG A 45 14.170 -1.350 -2.500 1.00 0.00 C ATOM 386 O ARG A 45 15.230 -0.760 -2.280 1.00 0.00 O ATOM 387 CB ARG A 45 13.020 -0.100 -4.370 1.00 0.00 C ATOM 388 CG ARG A 45 13.140 -1.210 -5.420 1.00 0.00 C ATOM 389 CD ARG A 45 11.940 -2.150 -5.450 1.00 0.00 C ATOM 390 NE ARG A 45 12.340 -3.510 -5.090 1.00 0.00 N ATOM 391 CZ ARG A 45 11.840 -4.240 -4.080 1.00 0.00 C ATOM 392 NH1 ARG A 45 10.970 -3.740 -3.190 1.00 0.00 N ATOM 393 NH2 ARG A 45 12.250 -5.500 -3.900 1.00 0.00 N ATOM 0 H ARG A 45 13.520 1.244 -2.126 1.00 0.00 H new ATOM 0 HA ARG A 45 12.057 -1.253 -2.849 1.00 0.00 H new ATOM 0 HB2 ARG A 45 12.144 0.505 -4.603 1.00 0.00 H new ATOM 0 HB3 ARG A 45 13.889 0.553 -4.453 1.00 0.00 H new ATOM 0 HG2 ARG A 45 13.262 -0.757 -6.404 1.00 0.00 H new ATOM 0 HG3 ARG A 45 14.041 -1.790 -5.223 1.00 0.00 H new ATOM 0 HD2 ARG A 45 11.176 -1.795 -4.758 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.495 -2.148 -6.445 1.00 0.00 H new ATOM 0 HE ARG A 45 13.066 -3.944 -5.659 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.664 -2.770 -3.266 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.615 -4.330 -2.437 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.942 -5.906 -4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.871 -6.055 -3.133 1.00 0.00 H new ATOM 400 N LYS A 46 14.040 -2.670 -2.410 1.00 0.00 N ATOM 401 CA LYS A 46 15.120 -3.560 -1.980 1.00 0.00 C ATOM 402 C LYS A 46 16.220 -3.670 -3.040 1.00 0.00 C ATOM 403 O LYS A 46 15.990 -4.170 -4.140 1.00 0.00 O ATOM 404 CB LYS A 46 14.550 -4.930 -1.610 1.00 0.00 C ATOM 405 CG LYS A 46 15.570 -5.860 -0.950 1.00 0.00 C ATOM 406 CD LYS A 46 15.920 -5.410 0.470 1.00 0.00 C ATOM 407 CE LYS A 46 17.050 -6.260 1.050 1.00 0.00 C ATOM 408 NZ LYS A 46 17.260 -5.900 2.460 1.00 0.00 N ATOM 0 H LYS A 46 13.174 -3.160 -2.635 1.00 0.00 H new ATOM 0 HA LYS A 46 15.587 -3.131 -1.094 1.00 0.00 H new ATOM 0 HB2 LYS A 46 13.706 -4.793 -0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 46 14.164 -5.408 -2.510 1.00 0.00 H new ATOM 0 HG2 LYS A 46 15.171 -6.874 -0.921 1.00 0.00 H new ATOM 0 HG3 LYS A 46 16.477 -5.891 -1.554 1.00 0.00 H new ATOM 0 HD2 LYS A 46 16.217 -4.361 0.460 1.00 0.00 H new ATOM 0 HD3 LYS A 46 15.039 -5.486 1.107 1.00 0.00 H new ATOM 0 HE2 LYS A 46 16.803 -7.318 0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 46 17.967 -6.101 0.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 18.265 -6.016 2.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 16.980 -4.910 2.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 16.684 -6.519 3.066 1.00 0.00 H new