USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 109 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 22 GLN : amide:sc= 0.134 X(o=0.11,f=-0.31) USER MOD Set 1.2: A 26 GLN : amide:sc= -0.0281 X(o=0.11,f=-0.31) USER MOD Set 2.1: A 16 SER OG : rot -174:sc= 1.5 USER MOD Set 2.2: A 19 ASN : amide:sc= 1.07 K(o=2.6,f=-0.15!) USER MOD Single : A 1 ARG N :NH3+ -177:sc= 0.192 (180deg=0.189) USER MOD Single : A 7 SER OG : rot -139:sc= 0.878 USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0.377 (180deg=0.317) USER MOD Single : A 17 ASN : amide:sc= -0.118 K(o=-0.12,f=-2.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -131:sc= -0.578 (180deg=-1.04) USER MOD Single : A 33 ASN : amide:sc= -0.658 K(o=-0.66,f=-3.2!) USER MOD Single : A 42 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.508) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.550 -9.860 -4.800 1.00 0.00 N ATOM 2 CA ARG A 1 -11.440 -9.290 -3.440 1.00 0.00 C ATOM 3 C ARG A 1 -10.090 -8.590 -3.220 1.00 0.00 C ATOM 4 O ARG A 1 -9.030 -9.030 -3.670 1.00 0.00 O ATOM 5 CB ARG A 1 -11.630 -10.430 -2.440 1.00 0.00 C ATOM 6 CG ARG A 1 -11.770 -10.050 -0.960 1.00 0.00 C ATOM 7 CD ARG A 1 -12.980 -9.160 -0.660 1.00 0.00 C ATOM 8 NE ARG A 1 -12.490 -7.810 -0.370 1.00 0.00 N ATOM 9 CZ ARG A 1 -12.930 -6.670 -0.890 1.00 0.00 C ATOM 10 NH1 ARG A 1 -13.770 -6.630 -1.920 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.410 -5.530 -0.480 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.494 -10.279 -4.926 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.408 -9.108 -5.504 1.00 0.00 H new ATOM 0 H3 ARG A 1 -10.825 -10.595 -4.928 1.00 0.00 H new ATOM 0 HA ARG A 1 -12.207 -8.528 -3.302 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.519 -10.989 -2.731 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -10.782 -11.108 -2.536 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.845 -10.961 -0.367 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -10.864 -9.535 -0.640 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -13.661 -9.143 -1.511 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -13.540 -9.552 0.189 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.728 -7.738 0.304 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -14.101 -7.498 -2.342 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -14.083 -5.732 -2.288 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.677 -5.530 0.230 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.740 -4.648 -0.873 1.00 0.00 H new ATOM 20 N ILE A 2 -10.170 -7.490 -2.480 1.00 0.00 N ATOM 21 CA ILE A 2 -8.970 -6.750 -2.060 1.00 0.00 C ATOM 22 C ILE A 2 -8.700 -7.120 -0.590 1.00 0.00 C ATOM 23 O ILE A 2 -9.600 -7.150 0.250 1.00 0.00 O ATOM 24 CB ILE A 2 -9.110 -5.230 -2.270 1.00 0.00 C ATOM 25 CG1 ILE A 2 -9.460 -4.840 -3.720 1.00 0.00 C ATOM 26 CG2 ILE A 2 -7.850 -4.500 -1.790 1.00 0.00 C ATOM 27 CD1 ILE A 2 -8.490 -5.300 -4.820 1.00 0.00 C ATOM 0 H ILE A 2 -11.048 -7.086 -2.155 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.119 -7.033 -2.680 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.958 -4.912 -1.663 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.447 -5.241 -3.950 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.538 -3.754 -3.769 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.969 -3.428 -1.947 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.697 -4.697 -0.729 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.987 -4.856 -2.353 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -8.853 -4.960 -5.790 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -7.502 -4.878 -4.634 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -8.426 -6.388 -4.817 1.00 0.00 H new ATOM 29 N CYS A 3 -7.460 -7.530 -0.400 1.00 0.00 N ATOM 30 CA CYS A 3 -6.870 -7.810 0.920 1.00 0.00 C ATOM 31 C CYS A 3 -5.910 -6.670 1.280 1.00 0.00 C ATOM 32 O CYS A 3 -5.110 -6.240 0.440 1.00 0.00 O ATOM 33 CB CYS A 3 -6.100 -9.130 0.850 1.00 0.00 C ATOM 34 SG CYS A 3 -7.190 -10.590 0.640 1.00 0.00 S ATOM 0 H CYS A 3 -6.809 -7.685 -1.170 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.650 -7.886 1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.395 -9.088 0.020 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.514 -9.250 1.761 1.00 0.00 H new ATOM 36 N ARG A 4 -5.950 -6.250 2.540 1.00 0.00 N ATOM 37 CA ARG A 4 -5.240 -5.030 2.970 1.00 0.00 C ATOM 38 C ARG A 4 -4.330 -5.170 4.180 1.00 0.00 C ATOM 39 O ARG A 4 -4.710 -5.620 5.260 1.00 0.00 O ATOM 40 CB ARG A 4 -6.190 -3.840 3.130 1.00 0.00 C ATOM 41 CG ARG A 4 -6.540 -3.330 1.740 1.00 0.00 C ATOM 42 CD ARG A 4 -7.530 -2.170 1.770 1.00 0.00 C ATOM 43 NE ARG A 4 -6.790 -0.910 1.980 1.00 0.00 N ATOM 44 CZ ARG A 4 -7.310 0.240 2.380 1.00 0.00 C ATOM 45 NH1 ARG A 4 -8.600 0.400 2.660 1.00 0.00 N ATOM 46 NH2 ARG A 4 -6.510 1.270 2.570 1.00 0.00 N ATOM 0 H ARG A 4 -6.460 -6.726 3.284 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.557 -4.838 2.143 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.091 -4.141 3.664 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.719 -3.052 3.718 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.629 -3.011 1.234 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.961 -4.146 1.153 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.088 -2.127 0.835 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.257 -2.317 2.568 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.786 -0.927 1.800 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.243 -0.387 2.570 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.947 1.310 2.965 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.507 1.174 2.409 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.893 2.164 2.878 1.00 0.00 H new ATOM 53 N ARG A 5 -3.090 -4.830 3.880 1.00 0.00 N ATOM 54 CA ARG A 5 -1.960 -4.890 4.810 1.00 0.00 C ATOM 55 C ARG A 5 -1.190 -3.560 4.870 1.00 0.00 C ATOM 56 O ARG A 5 -0.790 -3.010 3.840 1.00 0.00 O ATOM 57 CB ARG A 5 -1.050 -6.050 4.360 1.00 0.00 C ATOM 58 CG ARG A 5 0.280 -6.190 5.090 1.00 0.00 C ATOM 59 CD ARG A 5 0.090 -6.380 6.590 1.00 0.00 C ATOM 60 NE ARG A 5 1.290 -5.860 7.260 1.00 0.00 N ATOM 61 CZ ARG A 5 1.770 -6.280 8.430 1.00 0.00 C ATOM 62 NH1 ARG A 5 1.350 -7.410 8.980 1.00 0.00 N ATOM 63 NH2 ARG A 5 2.790 -5.650 8.990 1.00 0.00 N ATOM 0 H ARG A 5 -2.825 -4.493 2.954 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.324 -5.065 5.822 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.603 -6.982 4.475 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.845 -5.930 3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.829 -7.039 4.684 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.887 -5.303 4.911 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.799 -5.851 6.933 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.054 -7.434 6.827 1.00 0.00 H new ATOM 0 HE ARG A 5 1.800 -5.113 6.789 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.646 -7.977 8.507 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.731 -7.713 9.876 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.208 -4.844 8.526 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.158 -5.971 9.886 1.00 0.00 H new ATOM 70 N ARG A 6 -0.870 -3.180 6.100 1.00 0.00 N ATOM 71 CA ARG A 6 -0.040 -1.990 6.370 1.00 0.00 C ATOM 72 C ARG A 6 1.410 -2.180 5.920 1.00 0.00 C ATOM 73 O ARG A 6 2.020 -3.240 6.080 1.00 0.00 O ATOM 74 CB ARG A 6 -0.170 -1.510 7.830 1.00 0.00 C ATOM 75 CG ARG A 6 0.070 -2.580 8.910 1.00 0.00 C ATOM 76 CD ARG A 6 1.380 -2.390 9.680 1.00 0.00 C ATOM 77 NE ARG A 6 2.550 -2.650 8.810 1.00 0.00 N ATOM 78 CZ ARG A 6 3.810 -2.300 9.050 1.00 0.00 C ATOM 79 NH1 ARG A 6 4.180 -1.700 10.170 1.00 0.00 N ATOM 80 NH2 ARG A 6 4.740 -2.510 8.130 1.00 0.00 N ATOM 0 H ARG A 6 -1.170 -3.676 6.939 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.434 -1.180 5.756 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.536 -0.695 7.989 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.169 -1.097 7.970 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.761 -2.566 9.615 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.073 -3.564 8.441 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.432 -1.374 10.071 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.403 -3.063 10.537 1.00 0.00 H new ATOM 0 HE ARG A 6 2.371 -3.148 7.938 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.487 -1.489 10.889 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.158 -1.448 10.315 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.489 -2.939 7.240 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.707 -2.242 8.312 1.00 0.00 H new ATOM 87 N SER A 7 1.830 -1.150 5.200 1.00 0.00 N ATOM 88 CA SER A 7 3.130 -0.960 4.530 1.00 0.00 C ATOM 89 C SER A 7 3.890 -2.230 4.130 1.00 0.00 C ATOM 90 O SER A 7 4.950 -2.570 4.650 1.00 0.00 O ATOM 91 CB SER A 7 3.910 0.050 5.360 1.00 0.00 C ATOM 92 OG SER A 7 3.090 1.220 5.540 1.00 0.00 O ATOM 0 H SER A 7 1.221 -0.346 5.050 1.00 0.00 H new ATOM 0 HA SER A 7 2.959 -0.562 3.530 1.00 0.00 H new ATOM 0 HB2 SER A 7 4.177 -0.378 6.326 1.00 0.00 H new ATOM 0 HB3 SER A 7 4.842 0.313 4.860 1.00 0.00 H new ATOM 0 HG SER A 7 3.643 2.024 5.452 1.00 0.00 H new ATOM 95 N ALA A 8 3.260 -2.920 3.180 1.00 0.00 N ATOM 96 CA ALA A 8 3.780 -4.190 2.620 1.00 0.00 C ATOM 97 C ALA A 8 4.900 -3.960 1.590 1.00 0.00 C ATOM 98 O ALA A 8 4.680 -3.630 0.430 1.00 0.00 O ATOM 99 CB ALA A 8 2.620 -5.000 2.040 1.00 0.00 C ATOM 0 H ALA A 8 2.374 -2.624 2.770 1.00 0.00 H new ATOM 0 HA ALA A 8 4.239 -4.763 3.426 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.999 -5.935 1.627 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.898 -5.217 2.828 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.134 -4.426 1.251 1.00 0.00 H new ATOM 101 N GLY A 9 6.110 -3.950 2.150 1.00 0.00 N ATOM 102 CA GLY A 9 7.360 -3.700 1.400 1.00 0.00 C ATOM 103 C GLY A 9 7.850 -2.260 1.630 1.00 0.00 C ATOM 104 O GLY A 9 9.040 -2.010 1.800 1.00 0.00 O ATOM 0 H GLY A 9 6.261 -4.116 3.145 1.00 0.00 H new ATOM 0 HA2 GLY A 9 8.128 -4.406 1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.192 -3.867 0.336 1.00 0.00 H new ATOM 106 N PHE A 10 6.880 -1.350 1.650 1.00 0.00 N ATOM 107 CA PHE A 10 7.070 0.090 1.890 1.00 0.00 C ATOM 108 C PHE A 10 7.540 0.390 3.320 1.00 0.00 C ATOM 109 O PHE A 10 6.990 -0.090 4.310 1.00 0.00 O ATOM 110 CB PHE A 10 5.740 0.790 1.620 1.00 0.00 C ATOM 111 CG PHE A 10 5.950 2.260 1.270 1.00 0.00 C ATOM 112 CD1 PHE A 10 6.320 2.590 -0.050 1.00 0.00 C ATOM 113 CD2 PHE A 10 5.690 3.270 2.230 1.00 0.00 C ATOM 114 CE1 PHE A 10 6.410 3.940 -0.440 1.00 0.00 C ATOM 115 CE2 PHE A 10 5.780 4.630 1.840 1.00 0.00 C ATOM 116 CZ PHE A 10 6.130 4.950 0.510 1.00 0.00 C ATOM 0 H PHE A 10 5.903 -1.597 1.495 1.00 0.00 H new ATOM 0 HA PHE A 10 7.851 0.455 1.223 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.222 0.289 0.802 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.100 0.711 2.498 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.534 1.807 -0.762 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.427 3.007 3.244 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.689 4.201 -1.450 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.582 5.415 2.555 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.185 5.987 0.212 1.00 0.00 H new ATOM 118 N LYS A 11 8.430 1.370 3.380 1.00 0.00 N ATOM 119 CA LYS A 11 8.990 1.890 4.640 1.00 0.00 C ATOM 120 C LYS A 11 8.060 2.860 5.380 1.00 0.00 C ATOM 121 O LYS A 11 7.690 3.930 4.880 1.00 0.00 O ATOM 122 CB LYS A 11 10.410 2.450 4.460 1.00 0.00 C ATOM 123 CG LYS A 11 10.750 3.090 3.090 1.00 0.00 C ATOM 124 CD LYS A 11 9.970 4.360 2.770 1.00 0.00 C ATOM 125 CE LYS A 11 10.440 5.560 3.600 1.00 0.00 C ATOM 126 NZ LYS A 11 9.260 6.360 3.950 1.00 0.00 N ATOM 0 H LYS A 11 8.794 1.839 2.551 1.00 0.00 H new ATOM 0 HA LYS A 11 9.074 1.025 5.298 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.579 3.199 5.234 1.00 0.00 H new ATOM 0 HB3 LYS A 11 11.118 1.641 4.640 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.816 3.318 3.065 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.563 2.357 2.305 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.076 4.591 1.710 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.910 4.188 2.954 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.953 5.223 4.501 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.152 6.160 3.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.529 7.093 4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.880 6.811 3.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.534 5.743 4.367 1.00 0.00 H new ATOM 131 N GLY A 12 7.460 2.300 6.420 1.00 0.00 N ATOM 132 CA GLY A 12 6.720 3.080 7.440 1.00 0.00 C ATOM 133 C GLY A 12 5.490 3.820 6.900 1.00 0.00 C ATOM 134 O GLY A 12 4.590 3.170 6.350 1.00 0.00 O ATOM 0 H GLY A 12 7.464 1.295 6.594 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.403 2.406 8.236 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.399 3.806 7.888 1.00 0.00 H new ATOM 136 N PRO A 13 5.330 5.080 7.290 1.00 0.00 N ATOM 137 CA PRO A 13 4.230 5.940 6.790 1.00 0.00 C ATOM 138 C PRO A 13 4.490 6.490 5.390 1.00 0.00 C ATOM 139 O PRO A 13 5.630 6.660 4.940 1.00 0.00 O ATOM 140 CB PRO A 13 4.080 7.010 7.870 1.00 0.00 C ATOM 141 CG PRO A 13 5.480 7.140 8.460 1.00 0.00 C ATOM 142 CD PRO A 13 6.020 5.720 8.430 1.00 0.00 C ATOM 0 HA PRO A 13 3.300 5.390 6.645 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.735 7.955 7.450 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.354 6.714 8.627 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.101 7.816 7.872 1.00 0.00 H new ATOM 0 HG3 PRO A 13 5.451 7.535 9.475 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.101 5.710 8.294 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.811 5.197 9.363 1.00 0.00 H new ATOM 143 N CYS A 14 3.380 6.820 4.750 1.00 0.00 N ATOM 144 CA CYS A 14 3.350 7.200 3.330 1.00 0.00 C ATOM 145 C CYS A 14 3.670 8.690 3.100 1.00 0.00 C ATOM 146 O CYS A 14 3.260 9.570 3.860 1.00 0.00 O ATOM 147 CB CYS A 14 2.000 6.820 2.730 1.00 0.00 C ATOM 148 SG CYS A 14 1.700 7.400 1.020 1.00 0.00 S ATOM 0 H CYS A 14 2.463 6.835 5.196 1.00 0.00 H new ATOM 0 HA CYS A 14 4.140 6.648 2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.908 5.734 2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.213 7.216 3.372 1.00 0.00 H new ATOM 150 N VAL A 15 4.530 8.860 2.110 1.00 0.00 N ATOM 151 CA VAL A 15 4.960 10.190 1.610 1.00 0.00 C ATOM 152 C VAL A 15 4.690 10.450 0.120 1.00 0.00 C ATOM 153 O VAL A 15 4.910 11.550 -0.380 1.00 0.00 O ATOM 154 CB VAL A 15 6.420 10.490 1.980 1.00 0.00 C ATOM 155 CG1 VAL A 15 6.540 10.840 3.470 1.00 0.00 C ATOM 156 CG2 VAL A 15 7.400 9.370 1.590 1.00 0.00 C ATOM 0 H VAL A 15 4.964 8.081 1.614 1.00 0.00 H new ATOM 0 HA VAL A 15 4.315 10.897 2.131 1.00 0.00 H new ATOM 0 HB VAL A 15 6.713 11.356 1.387 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.582 11.049 3.712 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.934 11.719 3.687 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.190 10.000 4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.411 9.653 1.883 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.120 8.448 2.099 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.364 9.215 0.512 1.00 0.00 H new ATOM 158 N SER A 16 4.420 9.370 -0.620 1.00 0.00 N ATOM 159 CA SER A 16 4.000 9.420 -2.040 1.00 0.00 C ATOM 160 C SER A 16 3.000 8.290 -2.310 1.00 0.00 C ATOM 161 O SER A 16 3.310 7.120 -2.110 1.00 0.00 O ATOM 162 CB SER A 16 5.220 9.280 -2.950 1.00 0.00 C ATOM 163 OG SER A 16 4.840 9.080 -4.320 1.00 0.00 O ATOM 0 H SER A 16 4.485 8.421 -0.253 1.00 0.00 H new ATOM 0 HA SER A 16 3.523 10.378 -2.248 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.838 10.174 -2.871 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.830 8.441 -2.615 1.00 0.00 H new ATOM 0 HG SER A 16 5.639 8.899 -4.858 1.00 0.00 H new ATOM 166 N ASN A 17 1.770 8.700 -2.600 1.00 0.00 N ATOM 167 CA ASN A 17 0.660 7.780 -2.940 1.00 0.00 C ATOM 168 C ASN A 17 1.010 6.870 -4.130 1.00 0.00 C ATOM 169 O ASN A 17 0.910 5.650 -4.040 1.00 0.00 O ATOM 170 CB ASN A 17 -0.630 8.550 -3.250 1.00 0.00 C ATOM 171 CG ASN A 17 -1.030 9.510 -2.120 1.00 0.00 C ATOM 172 OD1 ASN A 17 -0.320 10.450 -1.790 1.00 0.00 O ATOM 173 ND2 ASN A 17 -2.190 9.330 -1.550 1.00 0.00 N ATOM 0 H ASN A 17 1.500 9.684 -2.609 1.00 0.00 H new ATOM 0 HA ASN A 17 0.500 7.154 -2.062 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.499 9.115 -4.173 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.440 7.841 -3.423 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.508 9.974 -0.826 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.779 8.545 -1.828 1.00 0.00 H new ATOM 177 N LYS A 18 1.600 7.490 -5.160 1.00 0.00 N ATOM 178 CA LYS A 18 2.160 6.790 -6.330 1.00 0.00 C ATOM 179 C LYS A 18 3.200 5.730 -5.920 1.00 0.00 C ATOM 180 O LYS A 18 3.040 4.550 -6.240 1.00 0.00 O ATOM 181 CB LYS A 18 2.770 7.840 -7.270 1.00 0.00 C ATOM 182 CG LYS A 18 3.370 7.250 -8.550 1.00 0.00 C ATOM 183 CD LYS A 18 2.280 6.620 -9.430 1.00 0.00 C ATOM 184 CE LYS A 18 2.920 5.850 -10.590 1.00 0.00 C ATOM 185 NZ LYS A 18 1.820 5.260 -11.360 1.00 0.00 N ATOM 0 H LYS A 18 1.705 8.504 -5.208 1.00 0.00 H new ATOM 0 HA LYS A 18 1.365 6.250 -6.844 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.000 8.563 -7.540 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.546 8.386 -6.734 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.886 8.032 -9.108 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.115 6.497 -8.293 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.663 5.948 -8.833 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.621 7.397 -9.818 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.516 6.515 -11.214 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.591 5.076 -10.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.207 4.724 -12.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.272 4.621 -10.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.200 6.016 -11.715 1.00 0.00 H new ATOM 190 N ASN A 19 4.180 6.130 -5.110 1.00 0.00 N ATOM 191 CA ASN A 19 5.240 5.200 -4.660 1.00 0.00 C ATOM 192 C ASN A 19 4.770 4.050 -3.770 1.00 0.00 C ATOM 193 O ASN A 19 5.180 2.910 -4.010 1.00 0.00 O ATOM 194 CB ASN A 19 6.440 5.940 -4.070 1.00 0.00 C ATOM 195 CG ASN A 19 7.160 6.740 -5.160 1.00 0.00 C ATOM 196 OD1 ASN A 19 7.010 7.940 -5.310 1.00 0.00 O ATOM 197 ND2 ASN A 19 7.820 6.040 -6.050 1.00 0.00 N ATOM 0 H ASN A 19 4.270 7.080 -4.750 1.00 0.00 H new ATOM 0 HA ASN A 19 5.568 4.705 -5.574 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.109 6.610 -3.277 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.129 5.227 -3.618 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.211 6.499 -6.873 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.943 5.036 -5.920 1.00 0.00 H new ATOM 201 N CYS A 20 3.820 4.320 -2.870 1.00 0.00 N ATOM 202 CA CYS A 20 3.160 3.270 -2.060 1.00 0.00 C ATOM 203 C CYS A 20 2.470 2.210 -2.930 1.00 0.00 C ATOM 204 O CYS A 20 2.680 1.010 -2.720 1.00 0.00 O ATOM 205 CB CYS A 20 2.150 3.920 -1.100 1.00 0.00 C ATOM 206 SG CYS A 20 1.120 2.760 -0.130 1.00 0.00 S ATOM 0 H CYS A 20 3.483 5.263 -2.677 1.00 0.00 H new ATOM 0 HA CYS A 20 3.932 2.755 -1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.695 4.560 -0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.490 4.566 -1.679 1.00 0.00 H new ATOM 208 N ALA A 21 1.730 2.680 -3.930 1.00 0.00 N ATOM 209 CA ALA A 21 1.110 1.820 -4.950 1.00 0.00 C ATOM 210 C ALA A 21 2.130 0.990 -5.740 1.00 0.00 C ATOM 211 O ALA A 21 2.050 -0.240 -5.740 1.00 0.00 O ATOM 212 CB ALA A 21 0.250 2.670 -5.900 1.00 0.00 C ATOM 0 H ALA A 21 1.539 3.673 -4.062 1.00 0.00 H new ATOM 0 HA ALA A 21 0.478 1.105 -4.423 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.206 2.026 -6.652 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.532 3.173 -5.331 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.877 3.414 -6.391 1.00 0.00 H new ATOM 214 N GLN A 22 3.160 1.670 -6.260 1.00 0.00 N ATOM 215 CA GLN A 22 4.210 1.010 -7.060 1.00 0.00 C ATOM 216 C GLN A 22 4.960 -0.070 -6.270 1.00 0.00 C ATOM 217 O GLN A 22 4.930 -1.220 -6.680 1.00 0.00 O ATOM 218 CB GLN A 22 5.210 2.010 -7.660 1.00 0.00 C ATOM 219 CG GLN A 22 6.130 1.280 -8.650 1.00 0.00 C ATOM 220 CD GLN A 22 7.240 2.150 -9.230 1.00 0.00 C ATOM 221 OE1 GLN A 22 7.250 3.370 -9.170 1.00 0.00 O ATOM 222 NE2 GLN A 22 8.250 1.510 -9.770 1.00 0.00 N ATOM 0 H GLN A 22 3.292 2.675 -6.144 1.00 0.00 H new ATOM 0 HA GLN A 22 3.682 0.525 -7.881 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.677 2.814 -8.167 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.801 2.469 -6.868 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.580 0.424 -8.147 1.00 0.00 H new ATOM 0 HG3 GLN A 22 5.526 0.888 -9.468 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.240 0.491 -9.819 1.00 0.00 H new ATOM 0 HE22 GLN A 22 9.045 2.031 -10.140 1.00 0.00 H new ATOM 226 N VAL A 23 5.560 0.290 -5.130 1.00 0.00 N ATOM 227 CA VAL A 23 6.330 -0.640 -4.280 1.00 0.00 C ATOM 228 C VAL A 23 5.530 -1.910 -3.930 1.00 0.00 C ATOM 229 O VAL A 23 6.000 -3.030 -4.130 1.00 0.00 O ATOM 230 CB VAL A 23 6.880 0.130 -3.060 1.00 0.00 C ATOM 231 CG1 VAL A 23 7.280 -0.740 -1.860 1.00 0.00 C ATOM 232 CG2 VAL A 23 8.080 0.970 -3.500 1.00 0.00 C ATOM 0 H VAL A 23 5.528 1.241 -4.764 1.00 0.00 H new ATOM 0 HA VAL A 23 7.188 -1.022 -4.834 1.00 0.00 H new ATOM 0 HB VAL A 23 6.055 0.748 -2.705 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.653 -0.104 -1.058 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.411 -1.296 -1.508 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.060 -1.439 -2.161 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.475 1.517 -2.644 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.854 0.316 -3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.767 1.676 -4.269 1.00 0.00 H new ATOM 234 N CYS A 24 4.280 -1.720 -3.540 1.00 0.00 N ATOM 235 CA CYS A 24 3.380 -2.840 -3.230 1.00 0.00 C ATOM 236 C CYS A 24 3.060 -3.730 -4.440 1.00 0.00 C ATOM 237 O CYS A 24 3.320 -4.930 -4.400 1.00 0.00 O ATOM 238 CB CYS A 24 2.170 -2.280 -2.500 1.00 0.00 C ATOM 239 SG CYS A 24 2.680 -1.830 -0.800 1.00 0.00 S ATOM 0 H CYS A 24 3.856 -0.799 -3.428 1.00 0.00 H new ATOM 0 HA CYS A 24 3.882 -3.545 -2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.782 -1.406 -3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.368 -3.018 -2.473 1.00 0.00 H new ATOM 241 N MET A 25 2.720 -3.110 -5.570 1.00 0.00 N ATOM 242 CA MET A 25 2.530 -3.770 -6.880 1.00 0.00 C ATOM 243 C MET A 25 3.790 -4.530 -7.330 1.00 0.00 C ATOM 244 O MET A 25 3.740 -5.730 -7.620 1.00 0.00 O ATOM 245 CB MET A 25 2.210 -2.650 -7.870 1.00 0.00 C ATOM 246 CG MET A 25 1.580 -3.120 -9.180 1.00 0.00 C ATOM 247 SD MET A 25 1.300 -1.720 -10.340 1.00 0.00 S ATOM 248 CE MET A 25 0.200 -0.670 -9.400 1.00 0.00 C ATOM 0 H MET A 25 2.562 -2.103 -5.610 1.00 0.00 H new ATOM 0 HA MET A 25 1.732 -4.510 -6.821 1.00 0.00 H new ATOM 0 HB2 MET A 25 1.534 -1.941 -7.391 1.00 0.00 H new ATOM 0 HB3 MET A 25 3.129 -2.110 -8.097 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.228 -3.859 -9.651 1.00 0.00 H new ATOM 0 HG3 MET A 25 0.632 -3.615 -8.971 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.651 -0.388 -10.020 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.154 -1.208 -8.521 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.734 0.227 -9.086 1.00 0.00 H new ATOM 250 N GLN A 26 4.930 -3.850 -7.220 1.00 0.00 N ATOM 251 CA GLN A 26 6.280 -4.340 -7.540 1.00 0.00 C ATOM 252 C GLN A 26 6.590 -5.650 -6.770 1.00 0.00 C ATOM 253 O GLN A 26 7.150 -6.590 -7.320 1.00 0.00 O ATOM 254 CB GLN A 26 7.320 -3.280 -7.150 1.00 0.00 C ATOM 255 CG GLN A 26 8.570 -3.310 -8.030 1.00 0.00 C ATOM 256 CD GLN A 26 8.250 -2.870 -9.460 1.00 0.00 C ATOM 257 OE1 GLN A 26 8.030 -1.700 -9.760 1.00 0.00 O ATOM 258 NE2 GLN A 26 8.170 -3.820 -10.370 1.00 0.00 N ATOM 0 H GLN A 26 4.943 -2.886 -6.886 1.00 0.00 H new ATOM 0 HA GLN A 26 6.325 -4.538 -8.611 1.00 0.00 H new ATOM 0 HB2 GLN A 26 6.863 -2.292 -7.212 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.612 -3.431 -6.111 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.332 -2.655 -7.607 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.986 -4.317 -8.041 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.354 -4.790 -10.113 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.924 -3.586 -11.332 1.00 0.00 H new ATOM 262 N GLU A 27 6.130 -5.670 -5.520 1.00 0.00 N ATOM 263 CA GLU A 27 6.250 -6.820 -4.600 1.00 0.00 C ATOM 264 C GLU A 27 4.980 -7.700 -4.500 1.00 0.00 C ATOM 265 O GLU A 27 4.620 -8.190 -3.430 1.00 0.00 O ATOM 266 CB GLU A 27 6.700 -6.330 -3.220 1.00 0.00 C ATOM 267 CG GLU A 27 8.210 -6.130 -3.100 1.00 0.00 C ATOM 268 CD GLU A 27 8.720 -4.810 -3.680 1.00 0.00 C ATOM 269 OE1 GLU A 27 8.420 -3.770 -3.070 1.00 0.00 O ATOM 270 OE2 GLU A 27 9.500 -4.890 -4.660 1.00 0.00 O ATOM 0 H GLU A 27 5.651 -4.873 -5.101 1.00 0.00 H new ATOM 0 HA GLU A 27 7.006 -7.479 -5.026 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.199 -5.388 -2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.377 -7.048 -2.466 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.489 -6.182 -2.048 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.715 -6.954 -3.605 1.00 0.00 H new ATOM 272 N GLY A 28 4.280 -7.850 -5.620 1.00 0.00 N ATOM 273 CA GLY A 28 3.170 -8.820 -5.760 1.00 0.00 C ATOM 274 C GLY A 28 1.770 -8.180 -5.700 1.00 0.00 C ATOM 275 O GLY A 28 1.070 -8.160 -6.700 1.00 0.00 O ATOM 0 H GLY A 28 4.457 -7.307 -6.465 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.278 -9.346 -6.709 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.251 -9.567 -4.970 1.00 0.00 H new ATOM 277 N TRP A 29 1.550 -7.450 -4.600 1.00 0.00 N ATOM 278 CA TRP A 29 0.250 -6.910 -4.140 1.00 0.00 C ATOM 279 C TRP A 29 -0.850 -6.680 -5.190 1.00 0.00 C ATOM 280 O TRP A 29 -1.830 -7.420 -5.250 1.00 0.00 O ATOM 281 CB TRP A 29 0.460 -5.660 -3.280 1.00 0.00 C ATOM 282 CG TRP A 29 1.050 -6.010 -1.900 1.00 0.00 C ATOM 283 CD1 TRP A 29 2.240 -6.590 -1.720 1.00 0.00 C ATOM 284 CD2 TRP A 29 0.280 -6.350 -0.800 1.00 0.00 C ATOM 285 NE1 TRP A 29 2.230 -7.370 -0.640 1.00 0.00 N ATOM 286 CE2 TRP A 29 1.030 -7.290 -0.070 1.00 0.00 C ATOM 287 CE3 TRP A 29 -1.020 -5.990 -0.380 1.00 0.00 C ATOM 288 CZ2 TRP A 29 0.460 -7.960 1.040 1.00 0.00 C ATOM 289 CZ3 TRP A 29 -1.580 -6.650 0.730 1.00 0.00 C ATOM 290 CH2 TRP A 29 -0.860 -7.640 1.410 1.00 0.00 C ATOM 0 H TRP A 29 2.311 -7.203 -3.967 1.00 0.00 H new ATOM 0 HA TRP A 29 -0.159 -7.730 -3.550 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.128 -4.971 -3.797 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -0.491 -5.144 -3.149 1.00 0.00 H new ATOM 0 HD1 TRP A 29 3.095 -6.446 -2.364 1.00 0.00 H new ATOM 0 HE1 TRP A 29 3.011 -7.934 -0.306 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.574 -5.223 -0.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.025 -8.699 1.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.575 -6.390 1.060 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -1.325 -8.166 2.231 1.00 0.00 H new ATOM 293 N GLY A 30 -0.580 -5.730 -6.080 1.00 0.00 N ATOM 294 CA GLY A 30 -1.580 -5.200 -7.030 1.00 0.00 C ATOM 295 C GLY A 30 -1.630 -3.660 -6.980 1.00 0.00 C ATOM 296 O GLY A 30 -1.640 -3.010 -8.020 1.00 0.00 O ATOM 0 H GLY A 30 0.339 -5.298 -6.171 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.335 -5.527 -8.041 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.563 -5.607 -6.793 1.00 0.00 H new ATOM 298 N GLY A 31 -1.620 -3.130 -5.760 1.00 0.00 N ATOM 299 CA GLY A 31 -1.550 -1.680 -5.520 1.00 0.00 C ATOM 300 C GLY A 31 -1.280 -1.350 -4.060 1.00 0.00 C ATOM 301 O GLY A 31 -0.970 -2.220 -3.240 1.00 0.00 O ATOM 0 H GLY A 31 -1.660 -3.687 -4.907 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.763 -1.249 -6.139 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.488 -1.217 -5.828 1.00 0.00 H new ATOM 303 N GLY A 32 -1.640 -0.120 -3.740 1.00 0.00 N ATOM 304 CA GLY A 32 -1.400 0.480 -2.420 1.00 0.00 C ATOM 305 C GLY A 32 -2.070 1.840 -2.300 1.00 0.00 C ATOM 306 O GLY A 32 -2.030 2.680 -3.200 1.00 0.00 O ATOM 0 H GLY A 32 -2.114 0.506 -4.391 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.778 -0.184 -1.642 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.328 0.585 -2.256 1.00 0.00 H new ATOM 308 N ASN A 33 -2.520 2.050 -1.070 1.00 0.00 N ATOM 309 CA ASN A 33 -3.330 3.200 -0.670 1.00 0.00 C ATOM 310 C ASN A 33 -2.630 3.920 0.490 1.00 0.00 C ATOM 311 O ASN A 33 -1.910 3.310 1.280 1.00 0.00 O ATOM 312 CB ASN A 33 -4.660 2.590 -0.200 1.00 0.00 C ATOM 313 CG ASN A 33 -5.820 3.570 0.040 1.00 0.00 C ATOM 314 OD1 ASN A 33 -5.700 4.790 0.040 1.00 0.00 O ATOM 315 ND2 ASN A 33 -6.970 3.010 0.320 1.00 0.00 N ATOM 0 H ASN A 33 -2.328 1.409 -0.300 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.477 3.925 -1.471 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.980 1.858 -0.942 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.477 2.046 0.726 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.779 3.590 0.542 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.057 1.994 0.317 1.00 0.00 H new ATOM 319 N CYS A 34 -2.880 5.220 0.560 1.00 0.00 N ATOM 320 CA CYS A 34 -2.390 6.090 1.640 1.00 0.00 C ATOM 321 C CYS A 34 -3.580 6.760 2.320 1.00 0.00 C ATOM 322 O CYS A 34 -4.120 7.770 1.870 1.00 0.00 O ATOM 323 CB CYS A 34 -1.340 7.080 1.140 1.00 0.00 C ATOM 324 SG CYS A 34 0.130 6.210 0.490 1.00 0.00 S ATOM 0 H CYS A 34 -3.436 5.715 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.873 5.488 2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.770 7.707 0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.044 7.742 1.953 1.00 0.00 H new ATOM 326 N ASP A 35 -3.880 6.160 3.460 1.00 0.00 N ATOM 327 CA ASP A 35 -5.160 6.260 4.190 1.00 0.00 C ATOM 328 C ASP A 35 -4.940 6.320 5.710 1.00 0.00 C ATOM 329 O ASP A 35 -3.820 6.120 6.180 1.00 0.00 O ATOM 330 CB ASP A 35 -5.970 5.000 3.830 1.00 0.00 C ATOM 331 CG ASP A 35 -5.240 3.700 4.170 1.00 0.00 C ATOM 332 OD1 ASP A 35 -4.360 3.310 3.370 1.00 0.00 O ATOM 333 OD2 ASP A 35 -5.550 3.130 5.240 1.00 0.00 O ATOM 0 H ASP A 35 -3.211 5.555 3.937 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.683 7.174 3.908 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.922 5.024 4.360 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.198 5.014 2.764 1.00 0.00 H new ATOM 335 N GLY A 36 -6.010 6.650 6.420 1.00 0.00 N ATOM 336 CA GLY A 36 -6.080 6.500 7.890 1.00 0.00 C ATOM 337 C GLY A 36 -6.210 7.890 8.540 1.00 0.00 C ATOM 338 O GLY A 36 -6.970 8.710 8.030 1.00 0.00 O ATOM 0 H GLY A 36 -6.861 7.030 6.005 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -6.932 5.878 8.163 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.186 5.996 8.258 1.00 0.00 H new ATOM 340 N PRO A 37 -5.510 8.130 9.660 1.00 0.00 N ATOM 341 CA PRO A 37 -5.420 9.490 10.250 1.00 0.00 C ATOM 342 C PRO A 37 -4.740 10.430 9.250 1.00 0.00 C ATOM 343 O PRO A 37 -5.310 11.450 8.870 1.00 0.00 O ATOM 344 CB PRO A 37 -4.580 9.310 11.520 1.00 0.00 C ATOM 345 CG PRO A 37 -4.860 7.860 11.920 1.00 0.00 C ATOM 346 CD PRO A 37 -4.930 7.130 10.580 1.00 0.00 C ATOM 0 HA PRO A 37 -6.391 9.927 10.481 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.520 9.478 11.329 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -4.877 10.008 12.302 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.070 7.459 12.555 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.793 7.770 12.476 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.943 6.808 10.249 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.552 6.237 10.643 1.00 0.00 H new ATOM 347 N LEU A 38 -3.520 10.080 8.850 1.00 0.00 N ATOM 348 CA LEU A 38 -2.790 10.790 7.790 1.00 0.00 C ATOM 349 C LEU A 38 -2.510 9.890 6.580 1.00 0.00 C ATOM 350 O LEU A 38 -3.430 9.530 5.850 1.00 0.00 O ATOM 351 CB LEU A 38 -1.500 11.400 8.380 1.00 0.00 C ATOM 352 CG LEU A 38 -1.810 12.530 9.370 1.00 0.00 C ATOM 353 CD1 LEU A 38 -0.600 12.740 10.280 1.00 0.00 C ATOM 354 CD2 LEU A 38 -2.210 13.810 8.630 1.00 0.00 C ATOM 0 H LEU A 38 -3.004 9.296 9.249 1.00 0.00 H new ATOM 0 HA LEU A 38 -3.415 11.599 7.413 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.926 10.622 8.883 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.876 11.784 7.573 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.663 12.255 9.991 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.812 13.542 10.987 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.391 11.820 10.826 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.267 13.008 9.676 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -2.425 14.596 9.353 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.392 14.126 7.982 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.098 13.619 8.027 1.00 0.00 H new ATOM 356 N ARG A 39 -1.300 9.340 6.520 1.00 0.00 N ATOM 357 CA ARG A 39 -0.830 8.560 5.370 1.00 0.00 C ATOM 358 C ARG A 39 -0.110 7.300 5.830 1.00 0.00 C ATOM 359 O ARG A 39 1.040 7.320 6.260 1.00 0.00 O ATOM 360 CB ARG A 39 0.060 9.400 4.460 1.00 0.00 C ATOM 361 CG ARG A 39 -0.790 10.320 3.590 1.00 0.00 C ATOM 362 CD ARG A 39 0.020 10.870 2.410 1.00 0.00 C ATOM 363 NE ARG A 39 1.130 11.720 2.870 1.00 0.00 N ATOM 364 CZ ARG A 39 1.810 12.570 2.090 1.00 0.00 C ATOM 365 NH1 ARG A 39 1.480 12.740 0.820 1.00 0.00 N ATOM 366 NH2 ARG A 39 2.790 13.300 2.580 1.00 0.00 N ATOM 0 H ARG A 39 -0.612 9.421 7.269 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.702 8.258 4.790 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.750 9.992 5.061 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.665 8.748 3.829 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.657 9.774 3.217 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.169 11.146 4.191 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.414 10.042 1.820 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.634 11.446 1.755 1.00 0.00 H new ATOM 0 HE ARG A 39 1.400 11.657 3.852 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.698 12.220 0.422 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.008 13.391 0.239 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.040 13.222 3.566 1.00 0.00 H new ATOM 0 HH22 ARG A 39 3.299 13.943 1.974 1.00 0.00 H new ATOM 373 N ARG A 40 -0.960 6.310 6.040 1.00 0.00 N ATOM 374 CA ARG A 40 -0.510 4.930 6.260 1.00 0.00 C ATOM 375 C ARG A 40 -0.640 4.200 4.930 1.00 0.00 C ATOM 376 O ARG A 40 -1.700 4.200 4.310 1.00 0.00 O ATOM 377 CB ARG A 40 -1.400 4.320 7.350 1.00 0.00 C ATOM 378 CG ARG A 40 -1.030 2.860 7.670 1.00 0.00 C ATOM 379 CD ARG A 40 -1.970 2.280 8.730 1.00 0.00 C ATOM 380 NE ARG A 40 -3.370 2.360 8.270 1.00 0.00 N ATOM 381 CZ ARG A 40 -4.430 2.710 9.010 1.00 0.00 C ATOM 382 NH1 ARG A 40 -4.340 2.910 10.320 1.00 0.00 N ATOM 383 NH2 ARG A 40 -5.610 2.790 8.410 1.00 0.00 N ATOM 0 H ARG A 40 -1.973 6.429 6.064 1.00 0.00 H new ATOM 0 HA ARG A 40 0.526 4.863 6.593 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.318 4.919 8.257 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.441 4.365 7.031 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.084 2.259 6.762 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.000 2.810 8.024 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.705 1.242 8.932 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.856 2.827 9.666 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.548 2.126 7.293 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -3.443 2.798 10.793 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.168 3.176 10.853 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -5.690 2.588 7.414 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.437 3.054 8.945 1.00 0.00 H new ATOM 390 N CYS A 41 0.500 3.650 4.500 1.00 0.00 N ATOM 391 CA CYS A 41 0.610 2.920 3.230 1.00 0.00 C ATOM 392 C CYS A 41 -0.010 1.530 3.350 1.00 0.00 C ATOM 393 O CYS A 41 0.650 0.490 3.320 1.00 0.00 O ATOM 394 CB CYS A 41 2.080 2.890 2.790 1.00 0.00 C ATOM 395 SG CYS A 41 2.380 1.940 1.250 1.00 0.00 S ATOM 0 H CYS A 41 1.375 3.698 5.023 1.00 0.00 H new ATOM 0 HA CYS A 41 0.045 3.433 2.452 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.426 3.913 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.680 2.460 3.592 1.00 0.00 H new ATOM 397 N LYS A 42 -1.330 1.510 3.450 1.00 0.00 N ATOM 398 CA LYS A 42 -2.090 0.260 3.540 1.00 0.00 C ATOM 399 C LYS A 42 -2.380 -0.250 2.120 1.00 0.00 C ATOM 400 O LYS A 42 -3.220 0.260 1.380 1.00 0.00 O ATOM 401 CB LYS A 42 -3.330 0.470 4.400 1.00 0.00 C ATOM 402 CG LYS A 42 -4.070 -0.840 4.650 1.00 0.00 C ATOM 403 CD LYS A 42 -5.010 -0.700 5.850 1.00 0.00 C ATOM 404 CE LYS A 42 -4.230 -0.730 7.160 1.00 0.00 C ATOM 405 NZ LYS A 42 -5.140 -0.450 8.270 1.00 0.00 N ATOM 0 H LYS A 42 -1.907 2.351 3.471 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.516 -0.521 4.039 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.041 0.913 5.353 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.998 1.178 3.909 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.640 -1.118 3.764 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.354 -1.641 4.832 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.566 0.235 5.774 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.742 -1.508 5.840 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.762 -1.705 7.296 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.428 0.008 7.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.594 -0.120 9.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.817 0.286 7.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.656 -1.317 8.523 1.00 0.00 H new ATOM 410 N CYS A 43 -1.610 -1.280 1.800 1.00 0.00 N ATOM 411 CA CYS A 43 -1.510 -1.850 0.450 1.00 0.00 C ATOM 412 C CYS A 43 -2.560 -2.920 0.130 1.00 0.00 C ATOM 413 O CYS A 43 -3.030 -3.640 1.010 1.00 0.00 O ATOM 414 CB CYS A 43 -0.090 -2.350 0.240 1.00 0.00 C ATOM 415 SG CYS A 43 1.030 -0.930 -0.010 1.00 0.00 S ATOM 0 H CYS A 43 -1.021 -1.758 2.482 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.735 -1.056 -0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.232 -2.933 1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.051 -3.013 -0.624 1.00 0.00 H new ATOM 417 N MET A 44 -2.750 -3.080 -1.180 1.00 0.00 N ATOM 418 CA MET A 44 -3.930 -3.730 -1.770 1.00 0.00 C ATOM 419 C MET A 44 -3.560 -4.940 -2.640 1.00 0.00 C ATOM 420 O MET A 44 -2.940 -4.820 -3.700 1.00 0.00 O ATOM 421 CB MET A 44 -4.690 -2.710 -2.630 1.00 0.00 C ATOM 422 CG MET A 44 -5.070 -1.440 -1.860 1.00 0.00 C ATOM 423 SD MET A 44 -5.750 -0.120 -2.920 1.00 0.00 S ATOM 424 CE MET A 44 -7.480 -0.570 -2.920 1.00 0.00 C ATOM 0 H MET A 44 -2.079 -2.757 -1.877 1.00 0.00 H new ATOM 0 HA MET A 44 -4.550 -4.090 -0.949 1.00 0.00 H new ATOM 0 HB2 MET A 44 -4.076 -2.437 -3.488 1.00 0.00 H new ATOM 0 HB3 MET A 44 -5.595 -3.175 -3.021 1.00 0.00 H new ATOM 0 HG2 MET A 44 -5.804 -1.695 -1.095 1.00 0.00 H new ATOM 0 HG3 MET A 44 -4.189 -1.061 -1.343 1.00 0.00 H new ATOM 0 HE1 MET A 44 -8.041 0.141 -3.527 1.00 0.00 H new ATOM 0 HE2 MET A 44 -7.595 -1.571 -3.335 1.00 0.00 H new ATOM 0 HE3 MET A 44 -7.860 -0.554 -1.899 1.00 0.00 H new ATOM 426 N ARG A 45 -3.960 -6.080 -2.110 1.00 0.00 N ATOM 427 CA ARG A 45 -3.750 -7.410 -2.720 1.00 0.00 C ATOM 428 C ARG A 45 -5.010 -7.910 -3.420 1.00 0.00 C ATOM 429 O ARG A 45 -6.090 -8.020 -2.840 1.00 0.00 O ATOM 430 CB ARG A 45 -3.300 -8.400 -1.630 1.00 0.00 C ATOM 431 CG ARG A 45 -3.150 -9.880 -2.020 1.00 0.00 C ATOM 432 CD ARG A 45 -2.100 -10.150 -3.100 1.00 0.00 C ATOM 433 NE ARG A 45 -0.750 -9.770 -2.660 1.00 0.00 N ATOM 434 CZ ARG A 45 0.370 -10.480 -2.820 1.00 0.00 C ATOM 435 NH1 ARG A 45 0.400 -11.520 -3.650 1.00 0.00 N ATOM 436 NH2 ARG A 45 1.530 -10.000 -2.410 1.00 0.00 N ATOM 0 H ARG A 45 -4.455 -6.124 -1.219 1.00 0.00 H new ATOM 0 HA ARG A 45 -2.973 -7.328 -3.481 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -2.341 -8.057 -1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.015 -8.341 -0.809 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.892 -10.453 -1.129 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.114 -10.250 -2.368 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.112 -11.208 -3.361 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.357 -9.596 -4.003 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.659 -8.873 -2.184 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.437 -11.781 -4.171 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.260 -12.056 -3.765 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.574 -9.082 -1.968 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.381 -10.547 -2.535 1.00 0.00 H new ATOM 443 N ARG A 46 -4.770 -8.180 -4.700 1.00 0.00 N ATOM 444 CA ARG A 46 -5.700 -8.860 -5.620 1.00 0.00 C ATOM 445 C ARG A 46 -5.840 -10.340 -5.210 1.00 0.00 C ATOM 446 O ARG A 46 -5.180 -11.240 -5.740 1.00 0.00 O ATOM 447 CB ARG A 46 -5.030 -8.720 -6.990 1.00 0.00 C ATOM 448 CG ARG A 46 -6.060 -8.620 -8.110 1.00 0.00 C ATOM 449 CD ARG A 46 -6.780 -7.280 -8.070 1.00 0.00 C ATOM 450 NE ARG A 46 -7.760 -7.290 -9.160 1.00 0.00 N ATOM 451 CZ ARG A 46 -8.620 -6.320 -9.490 1.00 0.00 C ATOM 452 NH1 ARG A 46 -8.560 -5.090 -8.990 1.00 0.00 N ATOM 453 NH2 ARG A 46 -9.470 -6.520 -10.480 1.00 0.00 N ATOM 0 H ARG A 46 -3.891 -7.925 -5.150 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.706 -8.441 -5.615 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.396 -7.833 -6.997 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.380 -9.577 -7.167 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.567 -8.744 -9.074 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.784 -9.429 -8.016 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.273 -7.135 -7.109 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.074 -6.459 -8.193 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.790 -8.134 -9.733 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.831 -4.847 -8.319 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.243 -4.389 -9.277 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -9.466 -7.407 -10.984 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.131 -5.788 -10.741 1.00 0.00 H new ATOM 460 N CYS A 47 -6.730 -10.580 -4.260 1.00 0.00 N ATOM 461 CA CYS A 47 -6.930 -11.910 -3.660 1.00 0.00 C ATOM 462 C CYS A 47 -8.230 -12.620 -4.080 1.00 0.00 C ATOM 463 O CYS A 47 -9.140 -11.910 -4.580 1.00 0.00 O ATOM 464 CB CYS A 47 -6.760 -11.820 -2.140 1.00 0.00 C ATOM 465 SG CYS A 47 -7.820 -10.590 -1.300 1.00 0.00 S ATOM 466 OXT CYS A 47 -8.270 -13.860 -3.970 1.00 0.00 O ATOM 0 H CYS A 47 -7.342 -9.861 -3.875 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.154 -12.560 -4.065 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.962 -12.801 -1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.718 -11.585 -1.922 1.00 0.00 H new