USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=7 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 22 GLN : amide:sc= 0.264 K(o=0.52,f=-0.023) USER MOD Set 1.3: A 26 GLN : amide:sc= 0.254 K(o=0.52,f=-0.023) USER MOD Set 2.1: A 16 SER OG : rot 161:sc= 1.26 USER MOD Set 2.2: A 19 ASN : amide:sc= 1.06 K(o=2.3,f=0.59!) USER MOD Single : A 1 ARG N :NH3+ -117:sc= 0 (180deg=-1.44) USER MOD Single : A 7 SER OG : rot 42:sc= 1.12 USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0.224 (180deg=0.107) USER MOD Single : A 17 ASN : amide:sc= 0.0191 K(o=0.019,f=-0.55) USER MOD Single : A 25 MET CE :methyl 179:sc= 0 (180deg=-0.00114) USER MOD Single : A 33 ASN : amide:sc= 0.00466 X(o=0.0047,f=-0.0065) USER MOD Single : A 42 LYS NZ :NH3+ -156:sc= -1.88 (180deg=-2.42!) USER MOD Single : A 44 MET CE :methyl -129:sc= -0.0965 (180deg=-1.07) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.780 -11.500 -3.580 1.00 0.00 N ATOM 2 CA ARG A 1 -12.090 -11.060 -2.350 1.00 0.00 C ATOM 3 C ARG A 1 -10.770 -10.310 -2.570 1.00 0.00 C ATOM 4 O ARG A 1 -9.770 -10.840 -3.050 1.00 0.00 O ATOM 5 CB ARG A 1 -11.850 -12.270 -1.440 1.00 0.00 C ATOM 6 CG ARG A 1 -13.080 -12.630 -0.610 1.00 0.00 C ATOM 7 CD ARG A 1 -13.300 -11.680 0.570 1.00 0.00 C ATOM 8 NE ARG A 1 -12.140 -11.760 1.470 1.00 0.00 N ATOM 9 CZ ARG A 1 -11.410 -10.750 1.940 1.00 0.00 C ATOM 10 NH1 ARG A 1 -11.680 -9.480 1.650 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.370 -11.000 2.710 1.00 0.00 N ATOM 0 H1 ARG A 1 -13.702 -11.024 -3.650 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.201 -11.256 -4.409 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.923 -12.530 -3.548 1.00 0.00 H new ATOM 0 HA ARG A 1 -12.757 -10.334 -1.886 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -11.563 -13.127 -2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.014 -12.059 -0.773 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -13.962 -12.616 -1.251 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -12.974 -13.648 -0.236 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -13.429 -10.659 0.212 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -14.211 -11.948 1.105 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.863 -12.695 1.768 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -12.471 -9.251 1.047 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -11.096 -8.735 2.030 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -10.128 -11.963 2.943 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.807 -10.230 3.073 1.00 0.00 H new ATOM 20 N ILE A 2 -10.790 -9.070 -2.080 1.00 0.00 N ATOM 21 CA ILE A 2 -9.640 -8.170 -2.170 1.00 0.00 C ATOM 22 C ILE A 2 -9.250 -7.720 -0.760 1.00 0.00 C ATOM 23 O ILE A 2 -10.030 -7.140 -0.010 1.00 0.00 O ATOM 24 CB ILE A 2 -9.900 -7.000 -3.140 1.00 0.00 C ATOM 25 CG1 ILE A 2 -10.040 -7.550 -4.570 1.00 0.00 C ATOM 26 CG2 ILE A 2 -8.760 -5.970 -3.140 1.00 0.00 C ATOM 27 CD1 ILE A 2 -11.170 -6.880 -5.340 1.00 0.00 C ATOM 0 H ILE A 2 -11.600 -8.663 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.791 -8.701 -2.599 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.811 -6.504 -2.806 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.102 -7.405 -5.106 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.220 -8.624 -4.528 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.994 -5.168 -3.840 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.644 -5.555 -2.139 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.832 -6.455 -3.441 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -11.228 -7.303 -6.343 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -12.114 -7.048 -4.821 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.979 -5.809 -5.408 1.00 0.00 H new ATOM 29 N CYS A 3 -7.980 -7.980 -0.500 1.00 0.00 N ATOM 30 CA CYS A 3 -7.340 -7.640 0.780 1.00 0.00 C ATOM 31 C CYS A 3 -6.790 -6.220 0.750 1.00 0.00 C ATOM 32 O CYS A 3 -6.080 -5.830 -0.170 1.00 0.00 O ATOM 33 CB CYS A 3 -6.230 -8.650 1.090 1.00 0.00 C ATOM 34 SG CYS A 3 -6.910 -10.220 1.740 1.00 0.00 S ATOM 0 H CYS A 3 -7.354 -8.434 -1.165 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.088 -7.688 1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.655 -8.849 0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.541 -8.222 1.818 1.00 0.00 H new ATOM 36 N ARG A 4 -7.190 -5.490 1.790 1.00 0.00 N ATOM 37 CA ARG A 4 -6.830 -4.080 1.990 1.00 0.00 C ATOM 38 C ARG A 4 -5.900 -3.990 3.200 1.00 0.00 C ATOM 39 O ARG A 4 -6.310 -3.930 4.360 1.00 0.00 O ATOM 40 CB ARG A 4 -8.080 -3.200 2.150 1.00 0.00 C ATOM 41 CG ARG A 4 -8.620 -2.850 0.770 1.00 0.00 C ATOM 42 CD ARG A 4 -10.050 -3.340 0.570 1.00 0.00 C ATOM 43 NE ARG A 4 -10.400 -3.120 -0.840 1.00 0.00 N ATOM 44 CZ ARG A 4 -11.110 -2.110 -1.340 1.00 0.00 C ATOM 45 NH1 ARG A 4 -11.840 -1.320 -0.570 1.00 0.00 N ATOM 46 NH2 ARG A 4 -11.260 -2.000 -2.650 1.00 0.00 N ATOM 0 H ARG A 4 -7.783 -5.864 2.531 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.309 -3.700 1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.839 -3.726 2.729 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.833 -2.291 2.699 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.585 -1.769 0.631 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.977 -3.290 0.008 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.132 -4.397 0.825 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.735 -2.800 1.224 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.063 -3.815 -1.507 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.870 -1.476 0.438 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.373 -0.555 -0.984 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -10.833 -2.687 -3.272 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.803 -1.229 -3.038 1.00 0.00 H new ATOM 53 N ARG A 5 -4.650 -4.240 2.860 1.00 0.00 N ATOM 54 CA ARG A 5 -3.610 -4.550 3.850 1.00 0.00 C ATOM 55 C ARG A 5 -2.460 -3.550 3.790 1.00 0.00 C ATOM 56 O ARG A 5 -2.140 -3.000 2.740 1.00 0.00 O ATOM 57 CB ARG A 5 -3.070 -5.970 3.660 1.00 0.00 C ATOM 58 CG ARG A 5 -4.140 -7.070 3.750 1.00 0.00 C ATOM 59 CD ARG A 5 -4.950 -7.070 5.050 1.00 0.00 C ATOM 60 NE ARG A 5 -6.050 -8.040 4.880 1.00 0.00 N ATOM 61 CZ ARG A 5 -7.340 -7.760 4.710 1.00 0.00 C ATOM 62 NH1 ARG A 5 -7.840 -6.530 4.700 1.00 0.00 N ATOM 63 NH2 ARG A 5 -8.190 -8.770 4.560 1.00 0.00 N ATOM 0 H ARG A 5 -4.317 -4.237 1.896 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.078 -4.479 4.832 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.581 -6.033 2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.306 -6.160 4.414 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -4.826 -6.960 2.910 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -3.655 -8.040 3.640 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -4.320 -7.347 5.895 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.343 -6.075 5.258 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.795 -9.027 4.894 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.223 -5.728 4.828 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.841 -6.387 4.564 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -7.848 -9.731 4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.184 -8.584 4.428 1.00 0.00 H new ATOM 70 N ARG A 6 -1.890 -3.310 4.970 1.00 0.00 N ATOM 71 CA ARG A 6 -0.730 -2.420 5.110 1.00 0.00 C ATOM 72 C ARG A 6 0.500 -2.960 4.370 1.00 0.00 C ATOM 73 O ARG A 6 0.950 -4.090 4.570 1.00 0.00 O ATOM 74 CB ARG A 6 -0.440 -2.150 6.590 1.00 0.00 C ATOM 75 CG ARG A 6 -1.530 -1.240 7.130 1.00 0.00 C ATOM 76 CD ARG A 6 -2.090 -1.720 8.480 1.00 0.00 C ATOM 77 NE ARG A 6 -2.600 -3.100 8.420 1.00 0.00 N ATOM 78 CZ ARG A 6 -3.670 -3.570 7.760 1.00 0.00 C ATOM 79 NH1 ARG A 6 -4.470 -2.790 7.040 1.00 0.00 N ATOM 80 NH2 ARG A 6 -3.900 -4.870 7.750 1.00 0.00 N ATOM 0 H ARG A 6 -2.211 -3.719 5.847 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.975 -1.469 4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.415 -3.085 7.149 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.538 -1.682 6.706 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.132 -0.232 7.244 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.342 -1.182 6.405 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.308 -1.658 9.237 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.892 -1.053 8.795 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.069 -3.791 8.951 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.282 -1.790 6.973 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.272 -3.192 6.555 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -3.268 -5.503 8.240 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.709 -5.241 7.252 1.00 0.00 H new ATOM 87 N SER A 7 0.960 -2.090 3.480 1.00 0.00 N ATOM 88 CA SER A 7 2.050 -2.370 2.520 1.00 0.00 C ATOM 89 C SER A 7 3.400 -2.540 3.230 1.00 0.00 C ATOM 90 O SER A 7 4.130 -1.590 3.520 1.00 0.00 O ATOM 91 CB SER A 7 2.110 -1.260 1.460 1.00 0.00 C ATOM 92 OG SER A 7 3.150 -1.520 0.520 1.00 0.00 O ATOM 0 H SER A 7 0.585 -1.145 3.394 1.00 0.00 H new ATOM 0 HA SER A 7 1.835 -3.316 2.022 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.153 -1.192 0.942 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.281 -0.298 1.943 1.00 0.00 H new ATOM 0 HG SER A 7 3.153 -2.473 0.291 1.00 0.00 H new ATOM 95 N ALA A 8 3.640 -3.800 3.590 1.00 0.00 N ATOM 96 CA ALA A 8 4.850 -4.230 4.300 1.00 0.00 C ATOM 97 C ALA A 8 6.080 -4.020 3.410 1.00 0.00 C ATOM 98 O ALA A 8 6.080 -4.370 2.230 1.00 0.00 O ATOM 99 CB ALA A 8 4.720 -5.690 4.720 1.00 0.00 C ATOM 0 H ALA A 8 2.992 -4.564 3.395 1.00 0.00 H new ATOM 0 HA ALA A 8 4.973 -3.628 5.200 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.623 -5.999 5.246 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.859 -5.804 5.379 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.584 -6.312 3.835 1.00 0.00 H new ATOM 101 N GLY A 9 7.040 -3.300 3.990 1.00 0.00 N ATOM 102 CA GLY A 9 8.270 -2.880 3.300 1.00 0.00 C ATOM 103 C GLY A 9 8.370 -1.360 3.120 1.00 0.00 C ATOM 104 O GLY A 9 9.480 -0.810 3.150 1.00 0.00 O ATOM 0 H GLY A 9 6.990 -2.987 4.959 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.134 -3.231 3.865 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.313 -3.359 2.322 1.00 0.00 H new ATOM 106 N PHE A 10 7.220 -0.700 2.960 1.00 0.00 N ATOM 107 CA PHE A 10 7.150 0.770 2.840 1.00 0.00 C ATOM 108 C PHE A 10 7.570 1.470 4.140 1.00 0.00 C ATOM 109 O PHE A 10 6.980 1.280 5.200 1.00 0.00 O ATOM 110 CB PHE A 10 5.730 1.210 2.450 1.00 0.00 C ATOM 111 CG PHE A 10 5.670 2.690 2.090 1.00 0.00 C ATOM 112 CD1 PHE A 10 6.130 3.090 0.810 1.00 0.00 C ATOM 113 CD2 PHE A 10 5.340 3.660 3.070 1.00 0.00 C ATOM 114 CE1 PHE A 10 6.280 4.460 0.520 1.00 0.00 C ATOM 115 CE2 PHE A 10 5.510 5.030 2.790 1.00 0.00 C ATOM 116 CZ PHE A 10 5.980 5.420 1.510 1.00 0.00 C ATOM 0 H PHE A 10 6.312 -1.161 2.909 1.00 0.00 H new ATOM 0 HA PHE A 10 7.850 1.064 2.057 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.386 0.617 1.603 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.048 1.010 3.277 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.364 2.348 0.061 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.958 3.349 4.031 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.623 4.774 -0.455 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.285 5.774 3.540 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.111 6.469 1.289 1.00 0.00 H new ATOM 118 N LYS A 11 8.590 2.320 4.000 1.00 0.00 N ATOM 119 CA LYS A 11 9.090 3.150 5.110 1.00 0.00 C ATOM 120 C LYS A 11 9.060 4.640 4.750 1.00 0.00 C ATOM 121 O LYS A 11 9.530 5.040 3.690 1.00 0.00 O ATOM 122 CB LYS A 11 10.510 2.720 5.490 1.00 0.00 C ATOM 123 CG LYS A 11 10.550 1.310 6.090 1.00 0.00 C ATOM 124 CD LYS A 11 11.970 0.830 6.420 1.00 0.00 C ATOM 125 CE LYS A 11 12.820 0.530 5.170 1.00 0.00 C ATOM 126 NZ LYS A 11 12.310 -0.650 4.470 1.00 0.00 N ATOM 0 H LYS A 11 9.093 2.455 3.123 1.00 0.00 H new ATOM 0 HA LYS A 11 8.432 3.002 5.967 1.00 0.00 H new ATOM 0 HB2 LYS A 11 11.146 2.754 4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.922 3.430 6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.948 1.292 6.998 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.092 0.612 5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.473 1.590 7.018 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.908 -0.069 7.033 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.808 1.390 4.500 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.858 0.367 5.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.987 -0.937 3.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.185 -1.429 5.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.395 -0.424 4.030 1.00 0.00 H new ATOM 131 N GLY A 12 8.300 5.370 5.570 1.00 0.00 N ATOM 132 CA GLY A 12 8.270 6.840 5.530 1.00 0.00 C ATOM 133 C GLY A 12 6.860 7.450 5.380 1.00 0.00 C ATOM 134 O GLY A 12 5.890 6.860 5.860 1.00 0.00 O ATOM 0 H GLY A 12 7.689 4.964 6.279 1.00 0.00 H new ATOM 0 HA2 GLY A 12 8.723 7.225 6.444 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.889 7.181 4.700 1.00 0.00 H new ATOM 136 N PRO A 13 6.780 8.710 4.920 1.00 0.00 N ATOM 137 CA PRO A 13 5.490 9.350 4.610 1.00 0.00 C ATOM 138 C PRO A 13 5.000 9.080 3.180 1.00 0.00 C ATOM 139 O PRO A 13 5.600 9.530 2.200 1.00 0.00 O ATOM 140 CB PRO A 13 5.740 10.840 4.870 1.00 0.00 C ATOM 141 CG PRO A 13 7.220 11.030 4.560 1.00 0.00 C ATOM 142 CD PRO A 13 7.850 9.720 5.030 1.00 0.00 C ATOM 0 HA PRO A 13 4.686 8.946 5.226 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.116 11.466 4.232 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.511 11.108 5.901 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.390 11.199 3.497 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.635 11.888 5.089 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.708 9.453 4.413 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.209 9.802 6.056 1.00 0.00 H new ATOM 143 N CYS A 14 3.860 8.400 3.080 1.00 0.00 N ATOM 144 CA CYS A 14 3.200 8.120 1.790 1.00 0.00 C ATOM 145 C CYS A 14 2.510 9.310 1.090 1.00 0.00 C ATOM 146 O CYS A 14 1.860 9.130 0.060 1.00 0.00 O ATOM 147 CB CYS A 14 2.230 6.940 1.960 1.00 0.00 C ATOM 148 SG CYS A 14 0.780 7.160 3.050 1.00 0.00 S ATOM 0 H CYS A 14 3.361 8.024 3.886 1.00 0.00 H new ATOM 0 HA CYS A 14 4.012 7.872 1.106 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.864 6.666 0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.802 6.091 2.335 1.00 0.00 H new ATOM 150 N VAL A 15 2.860 10.520 1.520 1.00 0.00 N ATOM 151 CA VAL A 15 2.330 11.810 1.020 1.00 0.00 C ATOM 152 C VAL A 15 2.250 11.950 -0.510 1.00 0.00 C ATOM 153 O VAL A 15 1.240 12.390 -1.050 1.00 0.00 O ATOM 154 CB VAL A 15 3.080 13.000 1.640 1.00 0.00 C ATOM 155 CG1 VAL A 15 2.720 13.170 3.120 1.00 0.00 C ATOM 156 CG2 VAL A 15 4.610 12.950 1.460 1.00 0.00 C ATOM 0 H VAL A 15 3.551 10.646 2.260 1.00 0.00 H new ATOM 0 HA VAL A 15 1.292 11.817 1.352 1.00 0.00 H new ATOM 0 HB VAL A 15 2.742 13.873 1.081 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.265 14.019 3.532 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.649 13.346 3.216 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.990 12.266 3.666 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.060 13.826 1.927 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.002 12.048 1.929 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.851 12.941 0.397 1.00 0.00 H new ATOM 158 N SER A 16 3.250 11.370 -1.190 1.00 0.00 N ATOM 159 CA SER A 16 3.410 11.420 -2.660 1.00 0.00 C ATOM 160 C SER A 16 2.440 10.530 -3.460 1.00 0.00 C ATOM 161 O SER A 16 2.250 10.760 -4.650 1.00 0.00 O ATOM 162 CB SER A 16 4.840 10.990 -3.020 1.00 0.00 C ATOM 163 OG SER A 16 5.090 9.670 -2.530 1.00 0.00 O ATOM 0 H SER A 16 3.989 10.840 -0.728 1.00 0.00 H new ATOM 0 HA SER A 16 3.187 12.450 -2.937 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.976 11.018 -4.101 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.558 11.689 -2.591 1.00 0.00 H new ATOM 0 HG SER A 16 5.853 9.283 -3.008 1.00 0.00 H new ATOM 166 N ASN A 17 1.890 9.500 -2.800 1.00 0.00 N ATOM 167 CA ASN A 17 1.120 8.370 -3.350 1.00 0.00 C ATOM 168 C ASN A 17 1.890 7.450 -4.310 1.00 0.00 C ATOM 169 O ASN A 17 1.920 6.230 -4.120 1.00 0.00 O ATOM 170 CB ASN A 17 -0.200 8.850 -3.970 1.00 0.00 C ATOM 171 CG ASN A 17 -1.170 9.310 -2.880 1.00 0.00 C ATOM 172 OD1 ASN A 17 -1.890 8.530 -2.270 1.00 0.00 O ATOM 173 ND2 ASN A 17 -1.130 10.590 -2.560 1.00 0.00 N ATOM 0 H ASN A 17 1.978 9.428 -1.786 1.00 0.00 H new ATOM 0 HA ASN A 17 0.905 7.738 -2.488 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.006 9.670 -4.662 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.651 8.044 -4.549 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.704 10.942 -1.794 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.525 11.227 -3.078 1.00 0.00 H new ATOM 177 N LYS A 18 2.750 8.070 -5.120 1.00 0.00 N ATOM 178 CA LYS A 18 3.580 7.400 -6.140 1.00 0.00 C ATOM 179 C LYS A 18 4.480 6.310 -5.530 1.00 0.00 C ATOM 180 O LYS A 18 4.440 5.150 -5.960 1.00 0.00 O ATOM 181 CB LYS A 18 4.410 8.460 -6.880 1.00 0.00 C ATOM 182 CG LYS A 18 5.050 7.960 -8.180 1.00 0.00 C ATOM 183 CD LYS A 18 6.410 7.270 -7.970 1.00 0.00 C ATOM 184 CE LYS A 18 6.900 6.670 -9.280 1.00 0.00 C ATOM 185 NZ LYS A 18 8.290 6.210 -9.110 1.00 0.00 N ATOM 0 H LYS A 18 2.897 9.079 -5.089 1.00 0.00 H new ATOM 0 HA LYS A 18 2.924 6.891 -6.846 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.770 9.313 -7.107 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.196 8.819 -6.216 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.369 7.262 -8.666 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.180 8.803 -8.859 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.138 7.990 -7.596 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.318 6.489 -7.215 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.262 5.837 -9.574 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.844 7.411 -10.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.631 5.799 -10.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.893 7.016 -8.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.328 5.490 -8.360 1.00 0.00 H new ATOM 190 N ASN A 19 5.210 6.690 -4.490 1.00 0.00 N ATOM 191 CA ASN A 19 6.130 5.770 -3.780 1.00 0.00 C ATOM 192 C ASN A 19 5.390 4.600 -3.100 1.00 0.00 C ATOM 193 O ASN A 19 5.770 3.450 -3.300 1.00 0.00 O ATOM 194 CB ASN A 19 6.990 6.540 -2.770 1.00 0.00 C ATOM 195 CG ASN A 19 7.790 7.640 -3.470 1.00 0.00 C ATOM 196 OD1 ASN A 19 7.440 8.810 -3.420 1.00 0.00 O ATOM 197 ND2 ASN A 19 8.780 7.260 -4.250 1.00 0.00 N ATOM 0 H ASN A 19 5.192 7.635 -4.106 1.00 0.00 H new ATOM 0 HA ASN A 19 6.784 5.329 -4.532 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.353 6.979 -2.002 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.670 5.854 -2.266 1.00 0.00 H new ATOM 0 HD21 ASN A 19 9.268 7.946 -4.825 1.00 0.00 H new ATOM 0 HD22 ASN A 19 9.059 6.279 -4.279 1.00 0.00 H new ATOM 201 N CYS A 20 4.240 4.910 -2.510 1.00 0.00 N ATOM 202 CA CYS A 20 3.330 3.930 -1.880 1.00 0.00 C ATOM 203 C CYS A 20 2.790 2.900 -2.890 1.00 0.00 C ATOM 204 O CYS A 20 2.810 1.690 -2.640 1.00 0.00 O ATOM 205 CB CYS A 20 2.220 4.720 -1.180 1.00 0.00 C ATOM 206 SG CYS A 20 0.770 3.780 -0.580 1.00 0.00 S ATOM 0 H CYS A 20 3.897 5.869 -2.449 1.00 0.00 H new ATOM 0 HA CYS A 20 3.870 3.331 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.661 5.239 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.864 5.485 -1.870 1.00 0.00 H new ATOM 208 N ALA A 21 2.400 3.400 -4.070 1.00 0.00 N ATOM 209 CA ALA A 21 1.980 2.560 -5.210 1.00 0.00 C ATOM 210 C ALA A 21 3.120 1.700 -5.770 1.00 0.00 C ATOM 211 O ALA A 21 3.000 0.470 -5.790 1.00 0.00 O ATOM 212 CB ALA A 21 1.370 3.440 -6.310 1.00 0.00 C ATOM 0 H ALA A 21 2.365 4.400 -4.266 1.00 0.00 H new ATOM 0 HA ALA A 21 1.226 1.865 -4.840 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.062 2.814 -7.148 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.503 3.968 -5.914 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.111 4.163 -6.650 1.00 0.00 H new ATOM 214 N GLN A 22 4.270 2.320 -6.080 1.00 0.00 N ATOM 215 CA GLN A 22 5.480 1.610 -6.540 1.00 0.00 C ATOM 216 C GLN A 22 5.890 0.500 -5.560 1.00 0.00 C ATOM 217 O GLN A 22 5.990 -0.640 -5.970 1.00 0.00 O ATOM 218 CB GLN A 22 6.660 2.570 -6.740 1.00 0.00 C ATOM 219 CG GLN A 22 7.980 1.840 -7.070 1.00 0.00 C ATOM 220 CD GLN A 22 9.160 2.710 -6.630 1.00 0.00 C ATOM 221 OE1 GLN A 22 9.200 3.920 -6.760 1.00 0.00 O ATOM 222 NE2 GLN A 22 10.150 2.090 -6.010 1.00 0.00 N ATOM 0 H GLN A 22 4.390 3.331 -6.019 1.00 0.00 H new ATOM 0 HA GLN A 22 5.226 1.160 -7.500 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.424 3.265 -7.546 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.796 3.164 -5.836 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.014 0.877 -6.561 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.040 1.638 -8.139 1.00 0.00 H new ATOM 0 HE21 GLN A 22 10.125 1.077 -5.896 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.938 2.625 -5.646 1.00 0.00 H new ATOM 226 N VAL A 23 6.070 0.860 -4.290 1.00 0.00 N ATOM 227 CA VAL A 23 6.470 -0.120 -3.250 1.00 0.00 C ATOM 228 C VAL A 23 5.500 -1.310 -3.230 1.00 0.00 C ATOM 229 O VAL A 23 5.980 -2.440 -3.290 1.00 0.00 O ATOM 230 CB VAL A 23 6.660 0.550 -1.880 1.00 0.00 C ATOM 231 CG1 VAL A 23 6.750 -0.440 -0.710 1.00 0.00 C ATOM 232 CG2 VAL A 23 7.940 1.400 -1.910 1.00 0.00 C ATOM 0 H VAL A 23 5.949 1.813 -3.946 1.00 0.00 H new ATOM 0 HA VAL A 23 7.449 -0.525 -3.506 1.00 0.00 H new ATOM 0 HB VAL A 23 5.773 1.160 -1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.884 0.109 0.222 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.832 -1.026 -0.658 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.598 -1.107 -0.863 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.082 1.879 -0.941 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.796 0.761 -2.128 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.852 2.164 -2.683 1.00 0.00 H new ATOM 234 N CYS A 24 4.210 -1.070 -3.380 1.00 0.00 N ATOM 235 CA CYS A 24 3.250 -2.170 -3.380 1.00 0.00 C ATOM 236 C CYS A 24 3.260 -3.050 -4.650 1.00 0.00 C ATOM 237 O CYS A 24 3.070 -4.260 -4.570 1.00 0.00 O ATOM 238 CB CYS A 24 1.860 -1.680 -3.010 1.00 0.00 C ATOM 239 SG CYS A 24 1.050 -3.140 -2.290 1.00 0.00 S ATOM 0 H CYS A 24 3.803 -0.142 -3.502 1.00 0.00 H new ATOM 0 HA CYS A 24 3.588 -2.853 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.905 -0.857 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.320 -1.316 -3.884 1.00 0.00 H new ATOM 241 N MET A 25 3.480 -2.430 -5.800 1.00 0.00 N ATOM 242 CA MET A 25 3.810 -3.140 -7.060 1.00 0.00 C ATOM 243 C MET A 25 5.100 -3.970 -6.910 1.00 0.00 C ATOM 244 O MET A 25 5.070 -5.200 -7.020 1.00 0.00 O ATOM 245 CB MET A 25 3.990 -2.120 -8.190 1.00 0.00 C ATOM 246 CG MET A 25 2.700 -1.370 -8.520 1.00 0.00 C ATOM 247 SD MET A 25 2.980 0.110 -9.550 1.00 0.00 S ATOM 248 CE MET A 25 1.320 0.760 -9.590 1.00 0.00 C ATOM 0 H MET A 25 3.438 -1.416 -5.902 1.00 0.00 H new ATOM 0 HA MET A 25 2.990 -3.818 -7.295 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.760 -1.402 -7.907 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.346 -2.633 -9.084 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.017 -2.043 -9.039 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.211 -1.073 -7.592 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.305 1.684 -10.168 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.655 0.031 -10.054 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.984 0.962 -8.573 1.00 0.00 H new ATOM 250 N GLN A 26 6.130 -3.310 -6.390 1.00 0.00 N ATOM 251 CA GLN A 26 7.480 -3.860 -6.110 1.00 0.00 C ATOM 252 C GLN A 26 7.400 -5.080 -5.150 1.00 0.00 C ATOM 253 O GLN A 26 8.170 -6.030 -5.280 1.00 0.00 O ATOM 254 CB GLN A 26 8.290 -2.740 -5.470 1.00 0.00 C ATOM 255 CG GLN A 26 9.790 -2.970 -5.460 1.00 0.00 C ATOM 256 CD GLN A 26 10.420 -1.910 -4.550 1.00 0.00 C ATOM 257 OE1 GLN A 26 10.480 -0.730 -4.850 1.00 0.00 O ATOM 258 NE2 GLN A 26 10.830 -2.350 -3.380 1.00 0.00 N ATOM 0 H GLN A 26 6.056 -2.325 -6.134 1.00 0.00 H new ATOM 0 HA GLN A 26 7.946 -4.208 -7.032 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.082 -1.811 -6.000 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.950 -2.605 -4.443 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.021 -3.971 -5.097 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.195 -2.896 -6.469 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.767 -3.344 -3.158 1.00 0.00 H new ATOM 0 HE22 GLN A 26 11.211 -1.698 -2.695 1.00 0.00 H new ATOM 262 N GLU A 27 6.480 -4.990 -4.190 1.00 0.00 N ATOM 263 CA GLU A 27 6.150 -5.990 -3.150 1.00 0.00 C ATOM 264 C GLU A 27 5.520 -7.290 -3.690 1.00 0.00 C ATOM 265 O GLU A 27 5.400 -8.260 -2.940 1.00 0.00 O ATOM 266 CB GLU A 27 5.170 -5.280 -2.210 1.00 0.00 C ATOM 267 CG GLU A 27 4.890 -5.980 -0.870 1.00 0.00 C ATOM 268 CD GLU A 27 3.670 -5.400 -0.140 1.00 0.00 C ATOM 269 OE1 GLU A 27 3.400 -4.180 -0.270 1.00 0.00 O ATOM 270 OE2 GLU A 27 3.040 -6.180 0.610 1.00 0.00 O ATOM 0 H GLU A 27 5.897 -4.157 -4.104 1.00 0.00 H new ATOM 0 HA GLU A 27 7.067 -6.319 -2.662 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.556 -4.282 -2.002 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.223 -5.152 -2.735 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.730 -7.044 -1.047 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.767 -5.892 -0.229 1.00 0.00 H new ATOM 272 N GLY A 28 5.040 -7.260 -4.930 1.00 0.00 N ATOM 273 CA GLY A 28 4.260 -8.370 -5.540 1.00 0.00 C ATOM 274 C GLY A 28 2.780 -8.360 -5.150 1.00 0.00 C ATOM 275 O GLY A 28 2.160 -9.420 -4.990 1.00 0.00 O ATOM 0 H GLY A 28 5.174 -6.466 -5.557 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.342 -8.308 -6.625 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.700 -9.321 -5.240 1.00 0.00 H new ATOM 277 N TRP A 29 2.230 -7.160 -4.990 1.00 0.00 N ATOM 278 CA TRP A 29 0.810 -6.940 -4.640 1.00 0.00 C ATOM 279 C TRP A 29 0.050 -6.160 -5.730 1.00 0.00 C ATOM 280 O TRP A 29 -0.860 -6.690 -6.360 1.00 0.00 O ATOM 281 CB TRP A 29 0.770 -6.180 -3.310 1.00 0.00 C ATOM 282 CG TRP A 29 0.560 -7.040 -2.080 1.00 0.00 C ATOM 283 CD1 TRP A 29 1.290 -8.080 -1.690 1.00 0.00 C ATOM 284 CD2 TRP A 29 -0.540 -6.960 -1.240 1.00 0.00 C ATOM 285 NE1 TRP A 29 0.680 -8.700 -0.680 1.00 0.00 N ATOM 286 CE2 TRP A 29 -0.430 -8.050 -0.360 1.00 0.00 C ATOM 287 CE3 TRP A 29 -1.660 -6.100 -1.210 1.00 0.00 C ATOM 288 CZ2 TRP A 29 -1.460 -8.310 0.570 1.00 0.00 C ATOM 289 CZ3 TRP A 29 -2.700 -6.380 -0.300 1.00 0.00 C ATOM 290 CH2 TRP A 29 -2.600 -7.480 0.570 1.00 0.00 C ATOM 0 H TRP A 29 2.757 -6.293 -5.099 1.00 0.00 H new ATOM 0 HA TRP A 29 0.311 -7.905 -4.554 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.705 -5.632 -3.195 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -0.029 -5.440 -3.357 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.233 -8.377 -2.125 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.017 -9.547 -0.222 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -1.719 -5.247 -1.870 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.376 -9.129 1.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -3.575 -5.748 -0.271 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.411 -7.693 1.251 1.00 0.00 H new ATOM 293 N GLY A 30 0.410 -4.880 -5.880 1.00 0.00 N ATOM 294 CA GLY A 30 -0.150 -3.990 -6.910 1.00 0.00 C ATOM 295 C GLY A 30 -0.480 -2.580 -6.390 1.00 0.00 C ATOM 296 O GLY A 30 0.380 -1.870 -5.870 1.00 0.00 O ATOM 0 H GLY A 30 1.104 -4.427 -5.286 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.560 -3.908 -7.733 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.056 -4.441 -7.315 1.00 0.00 H new ATOM 298 N GLY A 31 -1.770 -2.280 -6.480 1.00 0.00 N ATOM 299 CA GLY A 31 -2.320 -0.920 -6.290 1.00 0.00 C ATOM 300 C GLY A 31 -2.410 -0.550 -4.800 1.00 0.00 C ATOM 301 O GLY A 31 -3.170 -1.150 -4.050 1.00 0.00 O ATOM 0 H GLY A 31 -2.484 -2.977 -6.690 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.690 -0.196 -6.808 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.311 -0.861 -6.741 1.00 0.00 H new ATOM 303 N GLY A 32 -1.530 0.370 -4.420 1.00 0.00 N ATOM 304 CA GLY A 32 -1.470 0.930 -3.060 1.00 0.00 C ATOM 305 C GLY A 32 -1.680 2.450 -3.010 1.00 0.00 C ATOM 306 O GLY A 32 -1.090 3.200 -3.780 1.00 0.00 O ATOM 0 H GLY A 32 -0.827 0.757 -5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.228 0.447 -2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.502 0.691 -2.620 1.00 0.00 H new ATOM 308 N ASN A 33 -2.410 2.840 -1.980 1.00 0.00 N ATOM 309 CA ASN A 33 -2.850 4.220 -1.720 1.00 0.00 C ATOM 310 C ASN A 33 -2.380 4.680 -0.330 1.00 0.00 C ATOM 311 O ASN A 33 -2.250 3.880 0.600 1.00 0.00 O ATOM 312 CB ASN A 33 -4.380 4.280 -1.790 1.00 0.00 C ATOM 313 CG ASN A 33 -4.870 5.720 -1.940 1.00 0.00 C ATOM 314 OD1 ASN A 33 -4.990 6.260 -3.020 1.00 0.00 O ATOM 315 ND2 ASN A 33 -5.130 6.390 -0.840 1.00 0.00 N ATOM 0 H ASN A 33 -2.731 2.185 -1.267 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.416 4.880 -2.471 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.732 3.684 -2.632 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.806 3.840 -0.888 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.432 7.363 -0.895 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.030 5.937 0.069 1.00 0.00 H new ATOM 319 N CYS A 34 -2.170 5.980 -0.200 1.00 0.00 N ATOM 320 CA CYS A 34 -1.770 6.580 1.090 1.00 0.00 C ATOM 321 C CYS A 34 -2.960 6.650 2.070 1.00 0.00 C ATOM 322 O CYS A 34 -4.050 7.090 1.720 1.00 0.00 O ATOM 323 CB CYS A 34 -1.200 7.970 0.830 1.00 0.00 C ATOM 324 SG CYS A 34 -0.340 8.690 2.280 1.00 0.00 S ATOM 0 H CYS A 34 -2.266 6.650 -0.963 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.010 5.953 1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.503 7.918 -0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.009 8.636 0.530 1.00 0.00 H new ATOM 326 N ASP A 35 -2.740 6.180 3.300 1.00 0.00 N ATOM 327 CA ASP A 35 -3.840 6.110 4.270 1.00 0.00 C ATOM 328 C ASP A 35 -3.740 7.040 5.490 1.00 0.00 C ATOM 329 O ASP A 35 -2.680 7.570 5.820 1.00 0.00 O ATOM 330 CB ASP A 35 -4.130 4.650 4.690 1.00 0.00 C ATOM 331 CG ASP A 35 -3.240 4.050 5.780 1.00 0.00 C ATOM 332 OD1 ASP A 35 -3.300 4.590 6.910 1.00 0.00 O ATOM 333 OD2 ASP A 35 -2.640 2.990 5.520 1.00 0.00 O ATOM 0 H ASP A 35 -1.838 5.850 3.643 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.693 6.507 3.719 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.164 4.594 5.029 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.051 4.021 3.804 1.00 0.00 H new ATOM 335 N GLY A 36 -4.940 7.320 6.000 1.00 0.00 N ATOM 336 CA GLY A 36 -5.220 7.980 7.290 1.00 0.00 C ATOM 337 C GLY A 36 -4.390 9.240 7.560 1.00 0.00 C ATOM 338 O GLY A 36 -4.700 10.280 6.980 1.00 0.00 O ATOM 0 H GLY A 36 -5.797 7.081 5.500 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -6.277 8.244 7.326 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.042 7.266 8.094 1.00 0.00 H new ATOM 340 N PRO A 37 -3.310 9.140 8.350 1.00 0.00 N ATOM 341 CA PRO A 37 -2.470 10.300 8.720 1.00 0.00 C ATOM 342 C PRO A 37 -1.440 10.750 7.650 1.00 0.00 C ATOM 343 O PRO A 37 -0.450 11.390 7.990 1.00 0.00 O ATOM 344 CB PRO A 37 -1.770 9.830 9.990 1.00 0.00 C ATOM 345 CG PRO A 37 -1.570 8.330 9.770 1.00 0.00 C ATOM 346 CD PRO A 37 -2.840 7.910 9.040 1.00 0.00 C ATOM 0 HA PRO A 37 -3.086 11.191 8.838 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.819 10.342 10.134 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.375 10.026 10.875 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.679 8.126 9.177 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.454 7.797 10.714 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.640 7.110 8.328 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.591 7.536 9.736 1.00 0.00 H new ATOM 347 N LEU A 38 -1.630 10.310 6.410 1.00 0.00 N ATOM 348 CA LEU A 38 -0.750 10.580 5.240 1.00 0.00 C ATOM 349 C LEU A 38 0.670 9.960 5.310 1.00 0.00 C ATOM 350 O LEU A 38 1.530 10.230 4.460 1.00 0.00 O ATOM 351 CB LEU A 38 -0.660 12.080 4.890 1.00 0.00 C ATOM 352 CG LEU A 38 -1.830 12.640 4.060 1.00 0.00 C ATOM 353 CD1 LEU A 38 -1.910 11.980 2.680 1.00 0.00 C ATOM 354 CD2 LEU A 38 -3.170 12.590 4.790 1.00 0.00 C ATOM 0 H LEU A 38 -2.432 9.729 6.165 1.00 0.00 H new ATOM 0 HA LEU A 38 -1.262 10.057 4.432 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.591 12.648 5.818 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.266 12.252 4.342 1.00 0.00 H new ATOM 0 HG LEU A 38 -1.612 13.698 3.911 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.748 12.401 2.123 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.984 12.163 2.135 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.056 10.906 2.798 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -3.950 13.000 4.148 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -3.411 11.556 5.038 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.108 13.178 5.706 1.00 0.00 H new ATOM 356 N ARG A 39 0.830 9.030 6.240 1.00 0.00 N ATOM 357 CA ARG A 39 2.120 8.330 6.430 1.00 0.00 C ATOM 358 C ARG A 39 2.150 6.830 6.140 1.00 0.00 C ATOM 359 O ARG A 39 2.990 6.400 5.350 1.00 0.00 O ATOM 360 CB ARG A 39 2.710 8.650 7.810 1.00 0.00 C ATOM 361 CG ARG A 39 3.110 10.130 7.860 1.00 0.00 C ATOM 362 CD ARG A 39 3.850 10.500 9.140 1.00 0.00 C ATOM 363 NE ARG A 39 5.150 9.810 9.140 1.00 0.00 N ATOM 364 CZ ARG A 39 5.920 9.580 10.200 1.00 0.00 C ATOM 365 NH1 ARG A 39 5.490 9.770 11.440 1.00 0.00 N ATOM 366 NH2 ARG A 39 7.070 8.930 10.050 1.00 0.00 N ATOM 0 H ARG A 39 0.093 8.734 6.880 1.00 0.00 H new ATOM 0 HA ARG A 39 2.754 8.737 5.642 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.980 8.432 8.590 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.579 8.020 8.002 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.741 10.360 7.002 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.215 10.746 7.772 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.993 11.579 9.197 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.266 10.209 10.013 1.00 0.00 H new ATOM 0 HE ARG A 39 5.494 9.476 8.240 1.00 0.00 H new ATOM 0 HH11 ARG A 39 4.540 10.103 11.605 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.109 9.583 12.229 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.358 8.610 9.125 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.664 8.751 10.860 1.00 0.00 H new ATOM 373 N ARG A 40 1.120 6.100 6.580 1.00 0.00 N ATOM 374 CA ARG A 40 1.040 4.640 6.380 1.00 0.00 C ATOM 375 C ARG A 40 0.370 4.320 5.030 1.00 0.00 C ATOM 376 O ARG A 40 -0.660 4.900 4.680 1.00 0.00 O ATOM 377 CB ARG A 40 0.250 4.010 7.540 1.00 0.00 C ATOM 378 CG ARG A 40 0.260 2.480 7.590 1.00 0.00 C ATOM 379 CD ARG A 40 1.550 1.870 8.180 1.00 0.00 C ATOM 380 NE ARG A 40 2.690 1.870 7.240 1.00 0.00 N ATOM 381 CZ ARG A 40 2.850 1.070 6.180 1.00 0.00 C ATOM 382 NH1 ARG A 40 2.260 -0.110 6.110 1.00 0.00 N ATOM 383 NH2 ARG A 40 3.830 1.280 5.320 1.00 0.00 N ATOM 0 H ARG A 40 0.323 6.494 7.080 1.00 0.00 H new ATOM 0 HA ARG A 40 2.046 4.221 6.365 1.00 0.00 H new ATOM 0 HB2 ARG A 40 0.653 4.389 8.479 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.785 4.347 7.477 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.591 2.142 8.182 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.119 2.095 6.580 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.828 2.426 9.075 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.347 0.845 8.492 1.00 0.00 H new ATOM 0 HE ARG A 40 3.430 2.549 7.417 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.666 -0.430 6.875 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.398 -0.701 5.291 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.474 2.058 5.461 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.943 0.664 4.515 1.00 0.00 H new ATOM 390 N CYS A 41 0.970 3.370 4.330 1.00 0.00 N ATOM 391 CA CYS A 41 0.540 2.960 2.980 1.00 0.00 C ATOM 392 C CYS A 41 -0.330 1.700 3.070 1.00 0.00 C ATOM 393 O CYS A 41 0.070 0.680 3.630 1.00 0.00 O ATOM 394 CB CYS A 41 1.790 2.720 2.130 1.00 0.00 C ATOM 395 SG CYS A 41 1.510 2.160 0.410 1.00 0.00 S ATOM 0 H CYS A 41 1.777 2.851 4.676 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.062 3.740 2.514 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.365 3.646 2.099 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.409 1.978 2.634 1.00 0.00 H new ATOM 397 N LYS A 42 -1.470 1.770 2.390 1.00 0.00 N ATOM 398 CA LYS A 42 -2.470 0.680 2.390 1.00 0.00 C ATOM 399 C LYS A 42 -2.680 0.240 0.940 1.00 0.00 C ATOM 400 O LYS A 42 -2.910 1.050 0.050 1.00 0.00 O ATOM 401 CB LYS A 42 -3.770 1.210 2.980 1.00 0.00 C ATOM 402 CG LYS A 42 -4.640 0.090 3.550 1.00 0.00 C ATOM 403 CD LYS A 42 -5.940 0.700 4.090 1.00 0.00 C ATOM 404 CE LYS A 42 -6.760 -0.280 4.910 1.00 0.00 C ATOM 405 NZ LYS A 42 -6.070 -0.580 6.180 1.00 0.00 N ATOM 0 H LYS A 42 -1.736 2.575 1.823 1.00 0.00 H new ATOM 0 HA LYS A 42 -2.135 -0.169 2.986 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.544 1.929 3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -4.326 1.744 2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.861 -0.646 2.777 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.109 -0.432 4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.700 1.568 4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.541 1.058 3.254 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.746 0.139 5.113 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.914 -1.199 4.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -6.387 -1.504 6.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.043 -0.604 6.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.294 0.157 6.879 1.00 0.00 H new ATOM 410 N CYS A 43 -2.610 -1.070 0.760 1.00 0.00 N ATOM 411 CA CYS A 43 -2.600 -1.680 -0.570 1.00 0.00 C ATOM 412 C CYS A 43 -3.660 -2.760 -0.740 1.00 0.00 C ATOM 413 O CYS A 43 -4.110 -3.380 0.230 1.00 0.00 O ATOM 414 CB CYS A 43 -1.210 -2.260 -0.800 1.00 0.00 C ATOM 415 SG CYS A 43 -0.930 -2.780 -2.530 1.00 0.00 S ATOM 0 H CYS A 43 -2.559 -1.742 1.526 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.839 -0.913 -1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.462 -1.517 -0.524 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.066 -3.116 -0.141 1.00 0.00 H new ATOM 417 N MET A 44 -4.040 -2.930 -2.000 1.00 0.00 N ATOM 418 CA MET A 44 -5.060 -3.900 -2.410 1.00 0.00 C ATOM 419 C MET A 44 -4.660 -4.840 -3.550 1.00 0.00 C ATOM 420 O MET A 44 -4.100 -4.430 -4.570 1.00 0.00 O ATOM 421 CB MET A 44 -6.410 -3.210 -2.670 1.00 0.00 C ATOM 422 CG MET A 44 -6.310 -1.880 -3.430 1.00 0.00 C ATOM 423 SD MET A 44 -7.920 -1.330 -4.110 1.00 0.00 S ATOM 424 CE MET A 44 -8.180 -2.560 -5.380 1.00 0.00 C ATOM 0 H MET A 44 -3.649 -2.396 -2.776 1.00 0.00 H new ATOM 0 HA MET A 44 -5.167 -4.568 -1.556 1.00 0.00 H new ATOM 0 HB2 MET A 44 -7.048 -3.890 -3.235 1.00 0.00 H new ATOM 0 HB3 MET A 44 -6.902 -3.031 -1.714 1.00 0.00 H new ATOM 0 HG2 MET A 44 -5.922 -1.112 -2.761 1.00 0.00 H new ATOM 0 HG3 MET A 44 -5.593 -1.985 -4.244 1.00 0.00 H new ATOM 0 HE1 MET A 44 -8.412 -2.066 -6.323 1.00 0.00 H new ATOM 0 HE2 MET A 44 -7.277 -3.159 -5.497 1.00 0.00 H new ATOM 0 HE3 MET A 44 -9.010 -3.207 -5.095 1.00 0.00 H new ATOM 426 N ARG A 45 -4.900 -6.110 -3.250 1.00 0.00 N ATOM 427 CA ARG A 45 -4.770 -7.240 -4.190 1.00 0.00 C ATOM 428 C ARG A 45 -5.850 -8.310 -3.930 1.00 0.00 C ATOM 429 O ARG A 45 -6.410 -8.400 -2.830 1.00 0.00 O ATOM 430 CB ARG A 45 -3.360 -7.880 -4.180 1.00 0.00 C ATOM 431 CG ARG A 45 -3.090 -8.900 -3.080 1.00 0.00 C ATOM 432 CD ARG A 45 -1.960 -9.850 -3.500 1.00 0.00 C ATOM 433 NE ARG A 45 -1.740 -10.860 -2.450 1.00 0.00 N ATOM 434 CZ ARG A 45 -0.560 -11.360 -2.080 1.00 0.00 C ATOM 435 NH1 ARG A 45 0.570 -11.070 -2.720 1.00 0.00 N ATOM 436 NH2 ARG A 45 -0.500 -12.240 -1.080 1.00 0.00 N ATOM 0 H ARG A 45 -5.200 -6.402 -2.320 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.920 -6.822 -5.185 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.197 -8.364 -5.143 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.622 -7.082 -4.095 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.819 -8.387 -2.157 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.996 -9.470 -2.873 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.215 -10.339 -4.440 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.043 -9.286 -3.672 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.565 -11.208 -1.962 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.554 -10.444 -3.525 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.452 -11.473 -2.405 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.354 -12.528 -0.602 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.400 -12.625 -0.793 1.00 0.00 H new ATOM 443 N ARG A 46 -5.930 -9.220 -4.890 1.00 0.00 N ATOM 444 CA ARG A 46 -6.800 -10.410 -4.850 1.00 0.00 C ATOM 445 C ARG A 46 -6.230 -11.410 -3.830 1.00 0.00 C ATOM 446 O ARG A 46 -5.040 -11.710 -3.820 1.00 0.00 O ATOM 447 CB ARG A 46 -6.750 -11.010 -6.260 1.00 0.00 C ATOM 448 CG ARG A 46 -7.840 -12.050 -6.530 1.00 0.00 C ATOM 449 CD ARG A 46 -9.230 -11.400 -6.590 1.00 0.00 C ATOM 450 NE ARG A 46 -10.210 -12.380 -7.100 1.00 0.00 N ATOM 451 CZ ARG A 46 -10.880 -13.290 -6.390 1.00 0.00 C ATOM 452 NH1 ARG A 46 -10.730 -13.420 -5.070 1.00 0.00 N ATOM 453 NH2 ARG A 46 -11.740 -14.080 -7.000 1.00 0.00 N ATOM 0 H ARG A 46 -5.380 -9.159 -5.747 1.00 0.00 H new ATOM 0 HA ARG A 46 -7.822 -10.169 -4.558 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.840 -10.206 -6.990 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.775 -11.472 -6.413 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.634 -12.560 -7.471 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.824 -12.808 -5.747 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -9.526 -11.056 -5.599 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -9.206 -10.523 -7.237 1.00 0.00 H new ATOM 0 HE ARG A 46 -10.395 -12.359 -8.103 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -10.084 -12.811 -4.568 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -11.261 -14.129 -4.564 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -11.888 -13.993 -8.005 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -12.257 -14.779 -6.467 1.00 0.00 H new ATOM 460 N CYS A 47 -7.100 -11.810 -2.910 1.00 0.00 N ATOM 461 CA CYS A 47 -6.760 -12.800 -1.860 1.00 0.00 C ATOM 462 C CYS A 47 -7.820 -13.900 -1.640 1.00 0.00 C ATOM 463 O CYS A 47 -8.990 -13.640 -1.980 1.00 0.00 O ATOM 464 CB CYS A 47 -6.440 -12.080 -0.550 1.00 0.00 C ATOM 465 SG CYS A 47 -7.810 -11.090 0.140 1.00 0.00 S ATOM 466 OXT CYS A 47 -7.430 -14.970 -1.120 1.00 0.00 O ATOM 0 H CYS A 47 -8.059 -11.468 -2.859 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.880 -13.331 -2.223 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.138 -12.821 0.190 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.584 -11.425 -0.712 1.00 0.00 H new