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= 0.133 X(o=0.2,f=-0.28) USER MOD Set 1.2: A 26 GLN : amide:sc= 0.0669 X(o=0.2,f=-0.28) USER MOD Set 2.1: A 16 SER OG : rot -137:sc= 1.28 USER MOD Set 2.2: A 19 ASN : amide:sc= 1.01 K(o=2.3,f=0.31) USER MOD Single : A 1 ARG N :NH3+ -164:sc= -0.0163 (180deg=-0.232) USER MOD Single : A 7 SER OG : rot 55:sc= 0.397 USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.121) USER MOD Single : A 17 ASN : amide:sc= -1.26! C(o=-1.3!,f=-4.4!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -137:sc= 0 (180deg=-0.119) USER MOD Single : A 33 ASN : amide:sc= -0.548 K(o=-0.55,f=-5.3!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 174:sc= 0 (180deg=-0.0479) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.220 -11.070 0.290 1.00 0.00 N ATOM 2 CA ARG A 1 -11.440 -11.500 -0.900 1.00 0.00 C ATOM 3 C ARG A 1 -10.160 -10.720 -1.240 1.00 0.00 C ATOM 4 O ARG A 1 -9.210 -11.270 -1.790 1.00 0.00 O ATOM 5 CB ARG A 1 -12.350 -11.510 -2.130 1.00 0.00 C ATOM 6 CG ARG A 1 -13.360 -12.650 -2.070 1.00 0.00 C ATOM 7 CD ARG A 1 -14.290 -12.660 -3.290 1.00 0.00 C ATOM 8 NE ARG A 1 -13.520 -12.880 -4.530 1.00 0.00 N ATOM 9 CZ ARG A 1 -13.600 -13.940 -5.340 1.00 0.00 C ATOM 10 NH1 ARG A 1 -14.390 -14.970 -5.060 1.00 0.00 N ATOM 11 NH2 ARG A 1 -12.840 -13.990 -6.420 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.885 -11.823 0.560 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.571 -10.881 1.081 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.751 -10.205 0.063 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.081 -12.490 -0.619 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.878 -10.559 -2.201 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.744 -11.607 -3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -12.830 -13.601 -2.010 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -13.955 -12.559 -1.161 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -15.039 -13.444 -3.177 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -14.827 -11.713 -3.352 1.00 0.00 H new ATOM 0 HE ARG A 1 -12.860 -12.149 -4.796 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -14.954 -14.964 -4.210 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -14.433 -15.767 -5.695 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.200 -13.224 -6.629 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -12.894 -14.795 -7.045 1.00 0.00 H new ATOM 20 N ILE A 2 -10.180 -9.450 -0.870 1.00 0.00 N ATOM 21 CA ILE A 2 -9.040 -8.530 -1.070 1.00 0.00 C ATOM 22 C ILE A 2 -8.380 -8.220 0.280 1.00 0.00 C ATOM 23 O ILE A 2 -9.050 -7.910 1.270 1.00 0.00 O ATOM 24 CB ILE A 2 -9.480 -7.250 -1.810 1.00 0.00 C ATOM 25 CG1 ILE A 2 -10.080 -7.610 -3.180 1.00 0.00 C ATOM 26 CG2 ILE A 2 -8.300 -6.280 -2.020 1.00 0.00 C ATOM 27 CD1 ILE A 2 -11.050 -6.550 -3.720 1.00 0.00 C ATOM 0 H ILE A 2 -10.984 -9.013 -0.420 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.298 -9.015 -1.704 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.229 -6.757 -1.190 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.271 -7.750 -3.897 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.603 -8.563 -3.100 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.649 -5.390 -2.544 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.888 -5.993 -1.052 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.527 -6.770 -2.612 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -11.435 -6.869 -4.689 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -11.879 -6.426 -3.023 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.526 -5.601 -3.832 1.00 0.00 H new ATOM 29 N CYS A 3 -7.060 -8.360 0.280 1.00 0.00 N ATOM 30 CA CYS A 3 -6.220 -7.970 1.420 1.00 0.00 C ATOM 31 C CYS A 3 -5.920 -6.470 1.330 1.00 0.00 C ATOM 32 O CYS A 3 -5.410 -6.000 0.310 1.00 0.00 O ATOM 33 CB CYS A 3 -4.860 -8.670 1.410 1.00 0.00 C ATOM 34 SG CYS A 3 -4.790 -10.500 1.500 1.00 0.00 S ATOM 0 H CYS A 3 -6.537 -8.746 -0.506 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.769 -8.244 2.321 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.343 -8.367 0.500 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.284 -8.279 2.249 1.00 0.00 H new ATOM 36 N ARG A 4 -6.270 -5.760 2.390 1.00 0.00 N ATOM 37 CA ARG A 4 -5.970 -4.330 2.520 1.00 0.00 C ATOM 38 C ARG A 4 -5.020 -4.100 3.690 1.00 0.00 C ATOM 39 O ARG A 4 -5.390 -3.870 4.840 1.00 0.00 O ATOM 40 CB ARG A 4 -7.260 -3.510 2.620 1.00 0.00 C ATOM 41 CG ARG A 4 -7.770 -3.250 1.200 1.00 0.00 C ATOM 42 CD ARG A 4 -9.190 -2.680 1.250 1.00 0.00 C ATOM 43 NE ARG A 4 -9.430 -1.970 -0.010 1.00 0.00 N ATOM 44 CZ ARG A 4 -10.280 -2.320 -0.980 1.00 0.00 C ATOM 45 NH1 ARG A 4 -10.720 -3.560 -1.120 1.00 0.00 N ATOM 46 NH2 ARG A 4 -10.460 -1.490 -2.000 1.00 0.00 N ATOM 0 H ARG A 4 -6.770 -6.152 3.188 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.459 -3.982 1.622 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.009 -4.048 3.201 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.073 -2.568 3.136 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.107 -2.552 0.689 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.761 -4.177 0.626 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.919 -3.480 1.383 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.301 -2.003 2.097 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.891 -1.118 -0.163 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.411 -4.287 -0.475 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.369 -3.789 -1.873 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.954 -0.605 -2.033 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.104 -1.737 -2.751 1.00 0.00 H new ATOM 53 N ARG A 5 -3.760 -4.260 3.310 1.00 0.00 N ATOM 54 CA ARG A 5 -2.630 -4.430 4.250 1.00 0.00 C ATOM 55 C ARG A 5 -1.540 -3.420 3.890 1.00 0.00 C ATOM 56 O ARG A 5 -1.490 -2.930 2.760 1.00 0.00 O ATOM 57 CB ARG A 5 -2.020 -5.840 4.110 1.00 0.00 C ATOM 58 CG ARG A 5 -2.930 -7.070 4.290 1.00 0.00 C ATOM 59 CD ARG A 5 -3.610 -7.220 5.650 1.00 0.00 C ATOM 60 NE ARG A 5 -4.940 -6.590 5.610 1.00 0.00 N ATOM 61 CZ ARG A 5 -6.110 -7.200 5.440 1.00 0.00 C ATOM 62 NH1 ARG A 5 -6.230 -8.520 5.280 1.00 0.00 N ATOM 63 NH2 ARG A 5 -7.210 -6.460 5.380 1.00 0.00 N ATOM 0 H ARG A 5 -3.477 -4.277 2.330 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.994 -4.283 5.267 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.569 -5.906 3.120 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.210 -5.921 4.835 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.704 -7.037 3.523 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.335 -7.965 4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.704 -8.275 5.906 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.000 -6.757 6.426 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.967 -5.577 5.725 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.399 -9.112 5.285 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.152 -8.937 5.153 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.147 -5.445 5.464 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.118 -6.906 5.250 1.00 0.00 H new ATOM 70 N ARG A 6 -0.680 -3.150 4.860 1.00 0.00 N ATOM 71 CA ARG A 6 0.470 -2.270 4.610 1.00 0.00 C ATOM 72 C ARG A 6 1.540 -3.010 3.800 1.00 0.00 C ATOM 73 O ARG A 6 1.960 -4.130 4.120 1.00 0.00 O ATOM 74 CB ARG A 6 1.030 -1.640 5.890 1.00 0.00 C ATOM 75 CG ARG A 6 1.880 -0.440 5.480 1.00 0.00 C ATOM 76 CD ARG A 6 2.420 0.410 6.630 1.00 0.00 C ATOM 77 NE ARG A 6 3.270 1.410 5.970 1.00 0.00 N ATOM 78 CZ ARG A 6 3.450 2.690 6.310 1.00 0.00 C ATOM 79 NH1 ARG A 6 2.960 3.220 7.420 1.00 0.00 N ATOM 80 NH2 ARG A 6 3.890 3.530 5.390 1.00 0.00 N ATOM 0 H ARG A 6 -0.746 -3.514 5.810 1.00 0.00 H new ATOM 0 HA ARG A 6 0.118 -1.429 4.012 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.220 -1.328 6.549 1.00 0.00 H new ATOM 0 HB3 ARG A 6 1.630 -2.363 6.442 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.723 -0.799 4.890 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.284 0.199 4.828 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.612 0.881 7.190 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.990 -0.193 7.337 1.00 0.00 H new ATOM 0 HE ARG A 6 3.786 1.088 5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.416 2.645 8.063 1.00 0.00 H new ATOM 0 HH12 ARG A 6 3.127 4.204 7.632 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.084 3.196 4.446 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.036 4.512 5.624 1.00 0.00 H new ATOM 87 N SER A 7 1.850 -2.370 2.680 1.00 0.00 N ATOM 88 CA SER A 7 2.860 -2.780 1.690 1.00 0.00 C ATOM 89 C SER A 7 4.170 -3.240 2.350 1.00 0.00 C ATOM 90 O SER A 7 4.830 -2.480 3.070 1.00 0.00 O ATOM 91 CB SER A 7 3.140 -1.580 0.790 1.00 0.00 C ATOM 92 OG SER A 7 4.340 -1.690 0.030 1.00 0.00 O ATOM 0 H SER A 7 1.383 -1.503 2.416 1.00 0.00 H new ATOM 0 HA SER A 7 2.473 -3.627 1.124 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.301 -1.448 0.107 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.194 -0.682 1.406 1.00 0.00 H new ATOM 0 HG SER A 7 4.326 -2.524 -0.485 1.00 0.00 H new ATOM 95 N ALA A 8 4.530 -4.480 2.050 1.00 0.00 N ATOM 96 CA ALA A 8 5.730 -5.130 2.600 1.00 0.00 C ATOM 97 C ALA A 8 6.990 -4.470 2.020 1.00 0.00 C ATOM 98 O ALA A 8 7.240 -4.510 0.810 1.00 0.00 O ATOM 99 CB ALA A 8 5.700 -6.630 2.300 1.00 0.00 C ATOM 0 H ALA A 8 3.999 -5.075 1.414 1.00 0.00 H new ATOM 0 HA ALA A 8 5.747 -5.005 3.683 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.593 -7.101 2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.814 -7.074 2.753 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.672 -6.785 1.221 1.00 0.00 H new ATOM 101 N GLY A 9 7.550 -3.620 2.870 1.00 0.00 N ATOM 102 CA GLY A 9 8.740 -2.810 2.540 1.00 0.00 C ATOM 103 C GLY A 9 8.490 -1.320 2.750 1.00 0.00 C ATOM 104 O GLY A 9 9.310 -0.650 3.390 1.00 0.00 O ATOM 0 H GLY A 9 7.199 -3.464 3.815 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.579 -3.128 3.159 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.024 -2.988 1.503 1.00 0.00 H new ATOM 106 N PHE A 10 7.330 -0.820 2.320 1.00 0.00 N ATOM 107 CA PHE A 10 7.020 0.610 2.470 1.00 0.00 C ATOM 108 C PHE A 10 6.550 0.930 3.890 1.00 0.00 C ATOM 109 O PHE A 10 5.480 0.520 4.350 1.00 0.00 O ATOM 110 CB PHE A 10 5.960 1.110 1.490 1.00 0.00 C ATOM 111 CG PHE A 10 6.170 2.600 1.200 1.00 0.00 C ATOM 112 CD1 PHE A 10 5.730 3.620 2.080 1.00 0.00 C ATOM 113 CD2 PHE A 10 6.770 2.930 -0.030 1.00 0.00 C ATOM 114 CE1 PHE A 10 5.880 4.970 1.710 1.00 0.00 C ATOM 115 CE2 PHE A 10 6.890 4.280 -0.420 1.00 0.00 C ATOM 116 CZ PHE A 10 6.450 5.290 0.460 1.00 0.00 C ATOM 0 H PHE A 10 6.598 -1.371 1.872 1.00 0.00 H new ATOM 0 HA PHE A 10 7.955 1.126 2.251 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.014 0.540 0.562 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.965 0.949 1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.282 3.363 3.029 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.139 2.148 -0.676 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.561 5.756 2.379 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.313 4.537 -1.380 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.551 6.326 0.172 1.00 0.00 H new ATOM 118 N LYS A 11 7.280 1.890 4.440 1.00 0.00 N ATOM 119 CA LYS A 11 7.150 2.300 5.840 1.00 0.00 C ATOM 120 C LYS A 11 7.290 3.810 6.040 1.00 0.00 C ATOM 121 O LYS A 11 7.900 4.510 5.230 1.00 0.00 O ATOM 122 CB LYS A 11 8.160 1.580 6.730 1.00 0.00 C ATOM 123 CG LYS A 11 7.750 0.130 6.930 1.00 0.00 C ATOM 124 CD LYS A 11 8.830 -0.650 7.660 1.00 0.00 C ATOM 125 CE LYS A 11 8.460 -2.130 7.790 1.00 0.00 C ATOM 126 NZ LYS A 11 7.310 -2.280 8.700 1.00 0.00 N ATOM 0 H LYS A 11 7.988 2.414 3.926 1.00 0.00 H new ATOM 0 HA LYS A 11 6.138 2.017 6.131 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.151 1.625 6.278 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.227 2.082 7.695 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.820 0.087 7.497 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.555 -0.332 5.962 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.774 -0.555 7.124 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.982 -0.223 8.651 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.216 -2.541 6.810 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.311 -2.695 8.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.169 -3.287 8.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.493 -1.757 9.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.455 -1.902 8.244 1.00 0.00 H new ATOM 131 N GLY A 12 6.490 4.270 7.000 1.00 0.00 N ATOM 132 CA GLY A 12 6.640 5.600 7.610 1.00 0.00 C ATOM 133 C GLY A 12 5.660 6.660 7.080 1.00 0.00 C ATOM 134 O GLY A 12 4.610 6.300 6.550 1.00 0.00 O ATOM 0 H GLY A 12 5.713 3.731 7.382 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.508 5.508 8.688 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.659 5.950 7.443 1.00 0.00 H new ATOM 136 N PRO A 13 5.980 7.950 7.300 1.00 0.00 N ATOM 137 CA PRO A 13 5.130 9.080 6.890 1.00 0.00 C ATOM 138 C PRO A 13 5.200 9.330 5.380 1.00 0.00 C ATOM 139 O PRO A 13 6.110 9.980 4.850 1.00 0.00 O ATOM 140 CB PRO A 13 5.590 10.250 7.740 1.00 0.00 C ATOM 141 CG PRO A 13 7.070 9.960 7.970 1.00 0.00 C ATOM 142 CD PRO A 13 7.140 8.440 8.080 1.00 0.00 C ATOM 0 HA PRO A 13 4.070 8.889 7.058 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.442 11.201 7.228 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.040 10.304 8.680 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.681 10.328 7.146 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.434 10.442 8.877 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.078 8.057 7.677 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.083 8.116 9.119 1.00 0.00 H new ATOM 143 N CYS A 14 4.210 8.770 4.690 1.00 0.00 N ATOM 144 CA CYS A 14 4.170 8.770 3.220 1.00 0.00 C ATOM 145 C CYS A 14 3.510 10.020 2.610 1.00 0.00 C ATOM 146 O CYS A 14 2.360 10.050 2.180 1.00 0.00 O ATOM 147 CB CYS A 14 3.500 7.470 2.790 1.00 0.00 C ATOM 148 SG CYS A 14 3.090 7.330 1.020 1.00 0.00 S ATOM 0 H CYS A 14 3.414 8.304 5.126 1.00 0.00 H new ATOM 0 HA CYS A 14 5.187 8.819 2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.155 6.641 3.057 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.582 7.350 3.366 1.00 0.00 H new ATOM 150 N VAL A 15 4.350 11.040 2.510 1.00 0.00 N ATOM 151 CA VAL A 15 4.080 12.240 1.690 1.00 0.00 C ATOM 152 C VAL A 15 3.870 11.940 0.190 1.00 0.00 C ATOM 153 O VAL A 15 2.910 12.420 -0.410 1.00 0.00 O ATOM 154 CB VAL A 15 5.160 13.340 1.880 1.00 0.00 C ATOM 155 CG1 VAL A 15 4.890 14.110 3.170 1.00 0.00 C ATOM 156 CG2 VAL A 15 6.600 12.820 1.810 1.00 0.00 C ATOM 0 H VAL A 15 5.247 11.071 2.994 1.00 0.00 H new ATOM 0 HA VAL A 15 3.131 12.621 2.067 1.00 0.00 H new ATOM 0 HB VAL A 15 5.076 14.020 1.032 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.650 14.881 3.300 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.906 14.576 3.116 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.921 13.424 4.016 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.293 13.649 1.952 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.757 12.077 2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.775 12.363 0.836 1.00 0.00 H new ATOM 158 N SER A 16 4.640 10.990 -0.330 1.00 0.00 N ATOM 159 CA SER A 16 4.530 10.590 -1.750 1.00 0.00 C ATOM 160 C SER A 16 3.750 9.290 -1.910 1.00 0.00 C ATOM 161 O SER A 16 4.260 8.170 -1.830 1.00 0.00 O ATOM 162 CB SER A 16 5.890 10.490 -2.450 1.00 0.00 C ATOM 163 OG SER A 16 5.670 10.150 -3.820 1.00 0.00 O ATOM 0 H SER A 16 5.347 10.478 0.198 1.00 0.00 H new ATOM 0 HA SER A 16 3.975 11.389 -2.241 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.425 11.437 -2.376 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.510 9.735 -1.967 1.00 0.00 H new ATOM 0 HG SER A 16 6.321 9.472 -4.098 1.00 0.00 H new ATOM 166 N ASN A 17 2.440 9.520 -2.050 1.00 0.00 N ATOM 167 CA ASN A 17 1.440 8.480 -2.350 1.00 0.00 C ATOM 168 C ASN A 17 1.800 7.610 -3.560 1.00 0.00 C ATOM 169 O ASN A 17 1.720 6.380 -3.530 1.00 0.00 O ATOM 170 CB ASN A 17 0.090 9.160 -2.600 1.00 0.00 C ATOM 171 CG ASN A 17 -0.840 9.030 -1.390 1.00 0.00 C ATOM 172 OD1 ASN A 17 -1.710 8.170 -1.350 1.00 0.00 O ATOM 173 ND2 ASN A 17 -0.660 9.840 -0.380 1.00 0.00 N ATOM 0 H ASN A 17 2.034 10.451 -1.957 1.00 0.00 H new ATOM 0 HA ASN A 17 1.403 7.811 -1.490 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.249 10.214 -2.825 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.385 8.716 -3.474 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.247 9.758 0.450 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.067 10.554 -0.422 1.00 0.00 H new ATOM 177 N LYS A 18 2.340 8.270 -4.580 1.00 0.00 N ATOM 178 CA LYS A 18 2.820 7.630 -5.830 1.00 0.00 C ATOM 179 C LYS A 18 3.850 6.530 -5.640 1.00 0.00 C ATOM 180 O LYS A 18 3.700 5.440 -6.190 1.00 0.00 O ATOM 181 CB LYS A 18 3.430 8.720 -6.690 1.00 0.00 C ATOM 182 CG LYS A 18 2.260 9.480 -7.260 1.00 0.00 C ATOM 183 CD LYS A 18 2.770 10.690 -7.990 1.00 0.00 C ATOM 184 CE LYS A 18 1.530 11.360 -8.550 1.00 0.00 C ATOM 185 NZ LYS A 18 2.040 12.330 -9.510 1.00 0.00 N ATOM 0 H LYS A 18 2.465 9.282 -4.575 1.00 0.00 H new ATOM 0 HA LYS A 18 1.957 7.145 -6.286 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.073 9.373 -6.100 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.047 8.296 -7.482 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.692 8.843 -7.938 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.582 9.780 -6.462 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.311 11.357 -7.319 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.461 10.410 -8.785 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.870 10.637 -9.029 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.952 11.846 -7.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.244 12.839 -9.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.660 13.008 -9.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.580 11.836 -10.249 1.00 0.00 H new ATOM 190 N ASN A 19 4.850 6.840 -4.830 1.00 0.00 N ATOM 191 CA ASN A 19 5.900 5.870 -4.470 1.00 0.00 C ATOM 192 C ASN A 19 5.360 4.630 -3.740 1.00 0.00 C ATOM 193 O ASN A 19 5.720 3.520 -4.130 1.00 0.00 O ATOM 194 CB ASN A 19 7.040 6.560 -3.720 1.00 0.00 C ATOM 195 CG ASN A 19 7.830 7.460 -4.670 1.00 0.00 C ATOM 196 OD1 ASN A 19 7.770 8.680 -4.610 1.00 0.00 O ATOM 197 ND2 ASN A 19 8.480 6.880 -5.660 1.00 0.00 N ATOM 0 H ASN A 19 4.966 7.758 -4.402 1.00 0.00 H new ATOM 0 HA ASN A 19 6.311 5.480 -5.401 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.638 7.152 -2.897 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.701 5.813 -3.282 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.933 7.449 -6.375 1.00 0.00 H new ATOM 0 HD22 ASN A 19 8.530 5.862 -5.710 1.00 0.00 H new ATOM 201 N CYS A 20 4.340 4.830 -2.910 1.00 0.00 N ATOM 202 CA CYS A 20 3.610 3.710 -2.260 1.00 0.00 C ATOM 203 C CYS A 20 2.920 2.810 -3.290 1.00 0.00 C ATOM 204 O CYS A 20 3.160 1.600 -3.320 1.00 0.00 O ATOM 205 CB CYS A 20 2.570 4.260 -1.300 1.00 0.00 C ATOM 206 SG CYS A 20 1.390 3.050 -0.600 1.00 0.00 S ATOM 0 H CYS A 20 3.988 5.755 -2.662 1.00 0.00 H new ATOM 0 HA CYS A 20 4.341 3.110 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.090 4.747 -0.475 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.001 5.032 -1.818 1.00 0.00 H new ATOM 208 N ALA A 21 2.140 3.430 -4.190 1.00 0.00 N ATOM 209 CA ALA A 21 1.440 2.740 -5.290 1.00 0.00 C ATOM 210 C ALA A 21 2.410 1.930 -6.150 1.00 0.00 C ATOM 211 O ALA A 21 2.240 0.720 -6.300 1.00 0.00 O ATOM 212 CB ALA A 21 0.680 3.770 -6.140 1.00 0.00 C ATOM 0 H ALA A 21 1.975 4.436 -4.176 1.00 0.00 H new ATOM 0 HA ALA A 21 0.728 2.035 -4.861 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.163 3.260 -6.953 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.047 4.290 -5.517 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.385 4.491 -6.554 1.00 0.00 H new ATOM 214 N GLN A 22 3.530 2.560 -6.530 1.00 0.00 N ATOM 215 CA GLN A 22 4.640 1.900 -7.240 1.00 0.00 C ATOM 216 C GLN A 22 5.190 0.690 -6.460 1.00 0.00 C ATOM 217 O GLN A 22 5.290 -0.390 -7.040 1.00 0.00 O ATOM 218 CB GLN A 22 5.770 2.890 -7.520 1.00 0.00 C ATOM 219 CG GLN A 22 6.870 2.210 -8.340 1.00 0.00 C ATOM 220 CD GLN A 22 8.200 2.970 -8.330 1.00 0.00 C ATOM 221 OE1 GLN A 22 8.350 4.090 -7.860 1.00 0.00 O ATOM 222 NE2 GLN A 22 9.220 2.270 -8.760 1.00 0.00 N ATOM 0 H GLN A 22 3.695 3.551 -6.353 1.00 0.00 H new ATOM 0 HA GLN A 22 4.237 1.535 -8.185 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.383 3.753 -8.061 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.181 3.260 -6.581 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.033 1.205 -7.951 1.00 0.00 H new ATOM 0 HG3 GLN A 22 6.530 2.103 -9.370 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.072 1.338 -9.148 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.162 2.656 -8.707 1.00 0.00 H new ATOM 226 N VAL A 23 5.600 0.880 -5.210 1.00 0.00 N ATOM 227 CA VAL A 23 6.120 -0.190 -4.330 1.00 0.00 C ATOM 228 C VAL A 23 5.150 -1.390 -4.220 1.00 0.00 C ATOM 229 O VAL A 23 5.540 -2.530 -4.440 1.00 0.00 O ATOM 230 CB VAL A 23 6.560 0.440 -2.990 1.00 0.00 C ATOM 231 CG1 VAL A 23 6.800 -0.550 -1.850 1.00 0.00 C ATOM 232 CG2 VAL A 23 7.830 1.260 -3.200 1.00 0.00 C ATOM 0 H VAL A 23 5.585 1.796 -4.761 1.00 0.00 H new ATOM 0 HA VAL A 23 7.008 -0.645 -4.770 1.00 0.00 H new ATOM 0 HB VAL A 23 5.718 1.059 -2.680 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.105 -0.007 -0.955 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.881 -1.100 -1.646 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.586 -1.250 -2.135 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.138 1.703 -2.253 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.624 0.612 -3.573 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.637 2.051 -3.925 1.00 0.00 H new ATOM 234 N CYS A 24 3.870 -1.070 -4.080 1.00 0.00 N ATOM 235 CA CYS A 24 2.790 -2.080 -4.060 1.00 0.00 C ATOM 236 C CYS A 24 2.700 -2.870 -5.380 1.00 0.00 C ATOM 237 O CYS A 24 2.890 -4.090 -5.370 1.00 0.00 O ATOM 238 CB CYS A 24 1.470 -1.400 -3.700 1.00 0.00 C ATOM 239 SG CYS A 24 1.590 -0.730 -2.000 1.00 0.00 S ATOM 0 H CYS A 24 3.540 -0.110 -3.977 1.00 0.00 H new ATOM 0 HA CYS A 24 3.021 -2.822 -3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.254 -0.598 -4.406 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.648 -2.113 -3.767 1.00 0.00 H new ATOM 241 N MET A 25 2.690 -2.140 -6.490 1.00 0.00 N ATOM 242 CA MET A 25 2.760 -2.730 -7.850 1.00 0.00 C ATOM 243 C MET A 25 4.050 -3.530 -8.110 1.00 0.00 C ATOM 244 O MET A 25 4.000 -4.630 -8.660 1.00 0.00 O ATOM 245 CB MET A 25 2.650 -1.630 -8.920 1.00 0.00 C ATOM 246 CG MET A 25 1.300 -0.930 -8.940 1.00 0.00 C ATOM 247 SD MET A 25 1.320 0.420 -10.180 1.00 0.00 S ATOM 248 CE MET A 25 -0.020 1.420 -9.590 1.00 0.00 C ATOM 0 H MET A 25 2.634 -1.122 -6.488 1.00 0.00 H new ATOM 0 HA MET A 25 1.920 -3.423 -7.911 1.00 0.00 H new ATOM 0 HB2 MET A 25 3.431 -0.889 -8.749 1.00 0.00 H new ATOM 0 HB3 MET A 25 2.836 -2.069 -9.900 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.513 -1.645 -9.180 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.074 -0.526 -7.953 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.628 1.748 -10.433 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.635 0.837 -8.904 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.378 2.291 -9.069 1.00 0.00 H new ATOM 250 N GLN A 26 5.180 -2.980 -7.650 1.00 0.00 N ATOM 251 CA GLN A 26 6.520 -3.570 -7.770 1.00 0.00 C ATOM 252 C GLN A 26 6.560 -4.960 -7.110 1.00 0.00 C ATOM 253 O GLN A 26 7.140 -5.910 -7.650 1.00 0.00 O ATOM 254 CB GLN A 26 7.550 -2.680 -7.070 1.00 0.00 C ATOM 255 CG GLN A 26 8.960 -2.790 -7.660 1.00 0.00 C ATOM 256 CD GLN A 26 9.060 -2.070 -9.010 1.00 0.00 C ATOM 257 OE1 GLN A 26 9.180 -0.860 -9.100 1.00 0.00 O ATOM 258 NE2 GLN A 26 8.960 -2.830 -10.080 1.00 0.00 N ATOM 0 H GLN A 26 5.188 -2.081 -7.167 1.00 0.00 H new ATOM 0 HA GLN A 26 6.754 -3.658 -8.831 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.221 -1.643 -7.129 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.586 -2.943 -6.013 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.682 -2.363 -6.964 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.222 -3.840 -7.786 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.860 -3.840 -9.980 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.982 -2.409 -11.009 1.00 0.00 H new ATOM 262 N GLU A 27 5.930 -5.030 -5.940 1.00 0.00 N ATOM 263 CA GLU A 27 5.760 -6.250 -5.130 1.00 0.00 C ATOM 264 C GLU A 27 4.860 -7.340 -5.730 1.00 0.00 C ATOM 265 O GLU A 27 4.980 -8.500 -5.360 1.00 0.00 O ATOM 266 CB GLU A 27 5.200 -5.830 -3.770 1.00 0.00 C ATOM 267 CG GLU A 27 6.280 -5.320 -2.820 1.00 0.00 C ATOM 268 CD GLU A 27 5.600 -4.640 -1.640 1.00 0.00 C ATOM 269 OE1 GLU A 27 4.990 -5.350 -0.810 1.00 0.00 O ATOM 270 OE2 GLU A 27 5.520 -3.390 -1.680 1.00 0.00 O ATOM 0 H GLU A 27 5.505 -4.210 -5.507 1.00 0.00 H new ATOM 0 HA GLU A 27 6.745 -6.712 -5.070 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.452 -5.051 -3.915 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.692 -6.679 -3.313 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.902 -6.146 -2.475 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.937 -4.619 -3.334 1.00 0.00 H new ATOM 272 N GLY A 28 3.940 -6.930 -6.610 1.00 0.00 N ATOM 273 CA GLY A 28 2.880 -7.810 -7.140 1.00 0.00 C ATOM 274 C GLY A 28 1.450 -7.410 -6.730 1.00 0.00 C ATOM 275 O GLY A 28 0.490 -7.840 -7.360 1.00 0.00 O ATOM 0 H GLY A 28 3.905 -5.979 -6.978 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.943 -7.818 -8.228 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.069 -8.829 -6.802 1.00 0.00 H new ATOM 277 N TRP A 29 1.340 -6.550 -5.720 1.00 0.00 N ATOM 278 CA TRP A 29 0.050 -6.070 -5.190 1.00 0.00 C ATOM 279 C TRP A 29 -0.640 -5.170 -6.220 1.00 0.00 C ATOM 280 O TRP A 29 0.010 -4.290 -6.790 1.00 0.00 O ATOM 281 CB TRP A 29 0.280 -5.250 -3.910 1.00 0.00 C ATOM 282 CG TRP A 29 0.800 -6.020 -2.680 1.00 0.00 C ATOM 283 CD1 TRP A 29 1.790 -6.910 -2.620 1.00 0.00 C ATOM 284 CD2 TRP A 29 0.300 -5.880 -1.400 1.00 0.00 C ATOM 285 NE1 TRP A 29 1.940 -7.350 -1.370 1.00 0.00 N ATOM 286 CE2 TRP A 29 1.040 -6.760 -0.590 1.00 0.00 C ATOM 287 CE3 TRP A 29 -0.850 -5.230 -0.890 1.00 0.00 C ATOM 288 CZ2 TRP A 29 0.640 -7.020 0.740 1.00 0.00 C ATOM 289 CZ3 TRP A 29 -1.270 -5.500 0.420 1.00 0.00 C ATOM 290 CH2 TRP A 29 -0.520 -6.390 1.220 1.00 0.00 C ATOM 0 H TRP A 29 2.148 -6.158 -5.236 1.00 0.00 H new ATOM 0 HA TRP A 29 -0.575 -6.936 -4.973 1.00 0.00 H new ATOM 0 HB2 TRP A 29 0.989 -4.454 -4.138 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -0.661 -4.771 -3.639 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.385 -7.229 -3.463 1.00 0.00 H new ATOM 0 HE1 TRP A 29 2.634 -8.031 -1.062 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.399 -4.532 -1.505 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 1.211 -7.685 1.371 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -2.160 -5.031 0.814 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -0.848 -6.592 2.229 1.00 0.00 H new ATOM 293 N GLY A 30 -1.970 -5.230 -6.220 1.00 0.00 N ATOM 294 CA GLY A 30 -2.860 -4.550 -7.190 1.00 0.00 C ATOM 295 C GLY A 30 -3.040 -3.040 -6.950 1.00 0.00 C ATOM 296 O GLY A 30 -4.140 -2.500 -7.100 1.00 0.00 O ATOM 0 H GLY A 30 -2.487 -5.769 -5.525 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.462 -4.700 -8.194 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.839 -5.028 -7.161 1.00 0.00 H new ATOM 298 N GLY A 31 -1.950 -2.400 -6.550 1.00 0.00 N ATOM 299 CA GLY A 31 -1.840 -0.950 -6.300 1.00 0.00 C ATOM 300 C GLY A 31 -2.330 -0.590 -4.890 1.00 0.00 C ATOM 301 O GLY A 31 -2.600 -1.470 -4.070 1.00 0.00 O ATOM 0 H GLY A 31 -1.072 -2.891 -6.380 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.803 -0.636 -6.419 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.425 -0.405 -7.041 1.00 0.00 H new ATOM 303 N GLY A 32 -2.310 0.710 -4.610 1.00 0.00 N ATOM 304 CA GLY A 32 -2.830 1.250 -3.330 1.00 0.00 C ATOM 305 C GLY A 32 -2.470 2.700 -2.990 1.00 0.00 C ATOM 306 O GLY A 32 -1.930 3.450 -3.800 1.00 0.00 O ATOM 0 H GLY A 32 -1.942 1.420 -5.244 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.917 1.165 -3.343 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.470 0.613 -2.522 1.00 0.00 H new ATOM 308 N ASN A 33 -2.640 2.970 -1.700 1.00 0.00 N ATOM 309 CA ASN A 33 -2.810 4.320 -1.140 1.00 0.00 C ATOM 310 C ASN A 33 -1.950 4.580 0.120 1.00 0.00 C ATOM 311 O ASN A 33 -1.600 3.660 0.850 1.00 0.00 O ATOM 312 CB ASN A 33 -4.290 4.400 -0.770 1.00 0.00 C ATOM 313 CG ASN A 33 -4.760 5.780 -0.280 1.00 0.00 C ATOM 314 OD1 ASN A 33 -5.030 6.020 0.880 1.00 0.00 O ATOM 315 ND2 ASN A 33 -4.840 6.730 -1.180 1.00 0.00 N ATOM 0 H ASN A 33 -2.665 2.239 -0.989 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.491 5.068 -1.865 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.883 4.118 -1.640 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.496 3.665 0.008 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.129 7.669 -0.906 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.614 6.530 -2.154 1.00 0.00 H new ATOM 319 N CYS A 34 -1.650 5.850 0.340 1.00 0.00 N ATOM 320 CA CYS A 34 -1.180 6.340 1.650 1.00 0.00 C ATOM 321 C CYS A 34 -2.310 7.010 2.430 1.00 0.00 C ATOM 322 O CYS A 34 -2.660 8.180 2.230 1.00 0.00 O ATOM 323 CB CYS A 34 0.070 7.190 1.540 1.00 0.00 C ATOM 324 SG CYS A 34 1.490 6.100 1.200 1.00 0.00 S ATOM 0 H CYS A 34 -1.721 6.576 -0.373 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.876 5.472 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.042 7.925 0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.232 7.745 2.464 1.00 0.00 H new ATOM 326 N ASP A 35 -2.780 6.220 3.380 1.00 0.00 N ATOM 327 CA ASP A 35 -4.040 6.420 4.110 1.00 0.00 C ATOM 328 C ASP A 35 -3.890 7.250 5.390 1.00 0.00 C ATOM 329 O ASP A 35 -3.090 6.940 6.270 1.00 0.00 O ATOM 330 CB ASP A 35 -4.650 5.050 4.450 1.00 0.00 C ATOM 331 CG ASP A 35 -5.200 4.330 3.210 1.00 0.00 C ATOM 332 OD1 ASP A 35 -4.390 3.630 2.560 1.00 0.00 O ATOM 333 OD2 ASP A 35 -6.420 4.480 2.990 1.00 0.00 O ATOM 0 H ASP A 35 -2.280 5.384 3.683 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.696 6.991 3.453 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.892 4.425 4.923 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.453 5.183 5.176 1.00 0.00 H new ATOM 335 N GLY A 36 -4.780 8.240 5.460 1.00 0.00 N ATOM 336 CA GLY A 36 -5.000 9.190 6.570 1.00 0.00 C ATOM 337 C GLY A 36 -3.900 9.230 7.660 1.00 0.00 C ATOM 338 O GLY A 36 -2.880 9.890 7.440 1.00 0.00 O ATOM 0 H GLY A 36 -5.420 8.419 4.686 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -5.104 10.190 6.150 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.948 8.945 7.048 1.00 0.00 H new ATOM 340 N PRO A 37 -4.070 8.520 8.780 1.00 0.00 N ATOM 341 CA PRO A 37 -3.130 8.580 9.910 1.00 0.00 C ATOM 342 C PRO A 37 -1.790 7.900 9.560 1.00 0.00 C ATOM 343 O PRO A 37 -1.710 6.840 8.940 1.00 0.00 O ATOM 344 CB PRO A 37 -3.840 7.890 11.070 1.00 0.00 C ATOM 345 CG PRO A 37 -4.620 6.810 10.320 1.00 0.00 C ATOM 346 CD PRO A 37 -5.130 7.530 9.070 1.00 0.00 C ATOM 0 HA PRO A 37 -2.870 9.607 10.168 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.140 7.469 11.792 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -4.494 8.568 11.618 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.984 5.963 10.062 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.442 6.420 10.921 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -5.271 6.839 8.239 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.091 8.013 9.250 1.00 0.00 H new ATOM 347 N LEU A 38 -0.800 8.730 9.830 1.00 0.00 N ATOM 348 CA LEU A 38 0.650 8.540 9.550 1.00 0.00 C ATOM 349 C LEU A 38 0.990 8.590 8.050 1.00 0.00 C ATOM 350 O LEU A 38 2.130 8.860 7.690 1.00 0.00 O ATOM 351 CB LEU A 38 1.160 7.220 10.170 1.00 0.00 C ATOM 352 CG LEU A 38 2.690 7.190 10.300 1.00 0.00 C ATOM 353 CD1 LEU A 38 3.140 7.950 11.560 1.00 0.00 C ATOM 354 CD2 LEU A 38 3.180 5.740 10.370 1.00 0.00 C ATOM 0 H LEU A 38 -0.979 9.626 10.284 1.00 0.00 H new ATOM 0 HA LEU A 38 1.162 9.381 10.017 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.711 7.086 11.154 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.833 6.382 9.554 1.00 0.00 H new ATOM 0 HG LEU A 38 3.121 7.676 9.425 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.227 7.918 11.635 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.811 8.987 11.496 1.00 0.00 H new ATOM 0 HD13 LEU A 38 2.701 7.484 12.442 1.00 0.00 H new ATOM 0 HD21 LEU A 38 4.266 5.727 10.462 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.737 5.247 11.235 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.887 5.213 9.462 1.00 0.00 H new ATOM 356 N ARG A 39 -0.050 8.640 7.220 1.00 0.00 N ATOM 357 CA ARG A 39 -0.020 8.390 5.760 1.00 0.00 C ATOM 358 C ARG A 39 0.600 7.000 5.510 1.00 0.00 C ATOM 359 O ARG A 39 1.790 6.860 5.260 1.00 0.00 O ATOM 360 CB ARG A 39 0.710 9.490 4.990 1.00 0.00 C ATOM 361 CG ARG A 39 0.050 10.860 5.180 1.00 0.00 C ATOM 362 CD ARG A 39 1.110 11.950 5.380 1.00 0.00 C ATOM 363 NE ARG A 39 1.810 11.730 6.660 1.00 0.00 N ATOM 364 CZ ARG A 39 1.970 12.610 7.650 1.00 0.00 C ATOM 365 NH1 ARG A 39 1.380 13.800 7.640 1.00 0.00 N ATOM 366 NH2 ARG A 39 2.670 12.260 8.710 1.00 0.00 N ATOM 0 H ARG A 39 -0.987 8.866 7.553 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.042 8.405 5.380 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.747 9.538 5.323 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.727 9.240 3.929 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.563 11.097 4.311 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.617 10.832 6.042 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.823 11.933 4.556 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.640 12.934 5.375 1.00 0.00 H new ATOM 0 HE ARG A 39 2.215 10.805 6.804 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.782 14.066 6.858 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.525 14.448 8.414 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.080 11.328 8.765 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.802 12.921 9.475 1.00 0.00 H new ATOM 373 N ARG A 40 -0.190 6.020 5.940 1.00 0.00 N ATOM 374 CA ARG A 40 0.220 4.610 5.880 1.00 0.00 C ATOM 375 C ARG A 40 -0.060 3.970 4.520 1.00 0.00 C ATOM 376 O ARG A 40 -1.150 4.090 3.960 1.00 0.00 O ATOM 377 CB ARG A 40 -0.390 3.830 7.050 1.00 0.00 C ATOM 378 CG ARG A 40 -1.900 3.640 6.980 1.00 0.00 C ATOM 379 CD ARG A 40 -2.400 3.180 8.340 1.00 0.00 C ATOM 380 NE ARG A 40 -3.850 2.890 8.310 1.00 0.00 N ATOM 381 CZ ARG A 40 -4.410 1.730 8.630 1.00 0.00 C ATOM 382 NH1 ARG A 40 -3.730 0.780 9.250 1.00 0.00 N ATOM 383 NH2 ARG A 40 -5.730 1.620 8.600 1.00 0.00 N ATOM 0 H ARG A 40 -1.118 6.171 6.335 1.00 0.00 H new ATOM 0 HA ARG A 40 1.304 4.570 5.988 1.00 0.00 H new ATOM 0 HB2 ARG A 40 0.083 2.849 7.099 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.147 4.347 7.978 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.385 4.574 6.696 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.153 2.904 6.216 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.855 2.288 8.647 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.196 3.950 9.084 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.472 3.645 8.019 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.751 0.930 9.494 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -4.185 -0.102 9.484 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.303 2.421 8.333 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.174 0.734 8.844 1.00 0.00 H new ATOM 390 N CYS A 41 0.930 3.200 4.090 1.00 0.00 N ATOM 391 CA CYS A 41 0.960 2.610 2.740 1.00 0.00 C ATOM 392 C CYS A 41 0.170 1.290 2.670 1.00 0.00 C ATOM 393 O CYS A 41 0.700 0.200 2.440 1.00 0.00 O ATOM 394 CB CYS A 41 2.400 2.490 2.260 1.00 0.00 C ATOM 395 SG CYS A 41 2.560 1.840 0.550 1.00 0.00 S ATOM 0 H CYS A 41 1.741 2.961 4.661 1.00 0.00 H new ATOM 0 HA CYS A 41 0.446 3.277 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.873 3.471 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.946 1.836 2.940 1.00 0.00 H new ATOM 397 N LYS A 42 -1.140 1.500 2.640 1.00 0.00 N ATOM 398 CA LYS A 42 -2.130 0.420 2.630 1.00 0.00 C ATOM 399 C LYS A 42 -2.650 0.220 1.200 1.00 0.00 C ATOM 400 O LYS A 42 -3.120 1.140 0.520 1.00 0.00 O ATOM 401 CB LYS A 42 -3.270 0.740 3.600 1.00 0.00 C ATOM 402 CG LYS A 42 -3.990 -0.550 4.000 1.00 0.00 C ATOM 403 CD LYS A 42 -5.270 -0.300 4.810 1.00 0.00 C ATOM 404 CE LYS A 42 -6.430 0.120 3.910 1.00 0.00 C ATOM 405 NZ LYS A 42 -7.640 0.270 4.720 1.00 0.00 N ATOM 0 H LYS A 42 -1.553 2.432 2.622 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.666 -0.509 2.962 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.876 1.237 4.487 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.973 1.430 3.134 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.241 -1.113 3.101 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.312 -1.171 4.586 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.540 -1.205 5.354 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.086 0.476 5.553 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.195 1.059 3.409 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.590 -0.626 3.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.433 0.556 4.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -7.865 -0.636 5.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.483 0.997 5.447 1.00 0.00 H new ATOM 410 N CYS A 43 -2.400 -1.000 0.760 1.00 0.00 N ATOM 411 CA CYS A 43 -2.570 -1.420 -0.640 1.00 0.00 C ATOM 412 C CYS A 43 -3.440 -2.680 -0.770 1.00 0.00 C ATOM 413 O CYS A 43 -3.770 -3.330 0.230 1.00 0.00 O ATOM 414 CB CYS A 43 -1.170 -1.620 -1.190 1.00 0.00 C ATOM 415 SG CYS A 43 -0.270 -0.060 -1.510 1.00 0.00 S ATOM 0 H CYS A 43 -2.067 -1.748 1.368 1.00 0.00 H new ATOM 0 HA CYS A 43 -3.106 -0.663 -1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.596 -2.221 -0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.232 -2.189 -2.118 1.00 0.00 H new ATOM 417 N MET A 44 -3.690 -3.060 -2.030 1.00 0.00 N ATOM 418 CA MET A 44 -4.650 -4.120 -2.390 1.00 0.00 C ATOM 419 C MET A 44 -3.940 -5.390 -2.880 1.00 0.00 C ATOM 420 O MET A 44 -3.030 -5.350 -3.710 1.00 0.00 O ATOM 421 CB MET A 44 -5.580 -3.640 -3.500 1.00 0.00 C ATOM 422 CG MET A 44 -6.450 -2.460 -3.070 1.00 0.00 C ATOM 423 SD MET A 44 -7.490 -1.790 -4.420 1.00 0.00 S ATOM 424 CE MET A 44 -8.680 -3.110 -4.630 1.00 0.00 C ATOM 0 H MET A 44 -3.230 -2.639 -2.837 1.00 0.00 H new ATOM 0 HA MET A 44 -5.216 -4.352 -1.488 1.00 0.00 H new ATOM 0 HB2 MET A 44 -4.986 -3.351 -4.367 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.221 -4.464 -3.813 1.00 0.00 H new ATOM 0 HG2 MET A 44 -7.093 -2.774 -2.248 1.00 0.00 H new ATOM 0 HG3 MET A 44 -5.809 -1.666 -2.688 1.00 0.00 H new ATOM 0 HE1 MET A 44 -9.443 -2.802 -5.344 1.00 0.00 H new ATOM 0 HE2 MET A 44 -8.174 -4.001 -5.002 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.149 -3.333 -3.672 1.00 0.00 H new ATOM 426 N ARG A 45 -4.370 -6.490 -2.290 1.00 0.00 N ATOM 427 CA ARG A 45 -3.880 -7.840 -2.630 1.00 0.00 C ATOM 428 C ARG A 45 -5.050 -8.840 -2.740 1.00 0.00 C ATOM 429 O ARG A 45 -6.200 -8.510 -2.440 1.00 0.00 O ATOM 430 CB ARG A 45 -2.990 -8.230 -1.460 1.00 0.00 C ATOM 431 CG ARG A 45 -1.610 -8.760 -1.830 1.00 0.00 C ATOM 432 CD ARG A 45 -1.610 -10.200 -2.320 1.00 0.00 C ATOM 433 NE ARG A 45 -0.220 -10.650 -2.320 1.00 0.00 N ATOM 434 CZ ARG A 45 0.540 -10.880 -3.390 1.00 0.00 C ATOM 435 NH1 ARG A 45 0.140 -10.560 -4.610 1.00 0.00 N ATOM 436 NH2 ARG A 45 1.780 -11.330 -3.240 1.00 0.00 N ATOM 0 H ARG A 45 -5.075 -6.486 -1.553 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.359 -7.851 -3.587 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -2.864 -7.359 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -3.505 -8.989 -0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.184 -8.123 -2.605 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.958 -8.683 -0.960 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.219 -10.829 -1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.037 -10.267 -3.320 1.00 0.00 H new ATOM 0 HE ARG A 45 0.212 -10.804 -1.409 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.772 -10.125 -4.750 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.744 -10.748 -5.410 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.151 -11.500 -2.305 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.361 -11.506 -4.059 1.00 0.00 H new ATOM 443 N ARG A 46 -4.720 -10.090 -3.020 1.00 0.00 N ATOM 444 CA ARG A 46 -5.670 -11.210 -3.010 1.00 0.00 C ATOM 445 C ARG A 46 -5.560 -11.970 -1.670 1.00 0.00 C ATOM 446 O ARG A 46 -4.470 -12.350 -1.240 1.00 0.00 O ATOM 447 CB ARG A 46 -5.330 -12.110 -4.200 1.00 0.00 C ATOM 448 CG ARG A 46 -6.420 -13.160 -4.490 1.00 0.00 C ATOM 449 CD ARG A 46 -7.790 -12.520 -4.710 1.00 0.00 C ATOM 450 NE ARG A 46 -8.740 -13.540 -5.180 1.00 0.00 N ATOM 451 CZ ARG A 46 -9.580 -14.260 -4.430 1.00 0.00 C ATOM 452 NH1 ARG A 46 -9.700 -14.120 -3.120 1.00 0.00 N ATOM 453 NH2 ARG A 46 -10.400 -15.130 -5.000 1.00 0.00 N ATOM 0 H ARG A 46 -3.770 -10.368 -3.266 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.699 -10.862 -3.101 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.183 -11.492 -5.086 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.386 -12.618 -4.006 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.143 -13.735 -5.373 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.477 -13.862 -3.658 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -8.148 -12.075 -3.782 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.714 -11.715 -5.441 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.760 -13.716 -6.184 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -9.132 -13.431 -2.627 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.360 -14.701 -2.603 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.391 -15.251 -6.013 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.040 -15.679 -4.426 1.00 0.00 H new ATOM 460 N CYS A 47 -6.700 -12.100 -1.010 1.00 0.00 N ATOM 461 CA CYS A 47 -6.800 -12.750 0.320 1.00 0.00 C ATOM 462 C CYS A 47 -7.440 -14.150 0.300 1.00 0.00 C ATOM 463 O CYS A 47 -8.560 -14.260 -0.240 1.00 0.00 O ATOM 464 CB CYS A 47 -7.530 -11.830 1.300 1.00 0.00 C ATOM 465 SG CYS A 47 -6.410 -11.130 2.560 1.00 0.00 S ATOM 466 OXT CYS A 47 -6.810 -15.060 0.880 1.00 0.00 O ATOM 0 H CYS A 47 -7.593 -11.762 -1.369 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.775 -12.912 0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -8.005 -11.019 0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.326 -12.388 1.794 1.00 0.00 H new TER 468 CYS A 47