USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=3 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= 0.408 K(o=0.78,f=0) USER MOD Set 1.2: A 26 GLN : amide:sc= 0.375 K(o=0.78,f=0) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0.032 (180deg=0.032) USER MOD Single : A 7 SER OG : rot 47:sc= -0.963! USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0812 USER MOD Single : A 17 ASN : amide:sc= -1.11 X(o=-1.1,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0.00707 K(o=0.0071,f=-2.7!) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0.418 K(o=0.42,f=-0.21) USER MOD Single : A 42 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.751) USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.970 -10.020 -3.840 1.00 0.00 N ATOM 2 CA ARG A 1 -12.520 -9.030 -2.840 1.00 0.00 C ATOM 3 C ARG A 1 -11.140 -8.410 -3.160 1.00 0.00 C ATOM 4 O ARG A 1 -10.370 -8.920 -3.970 1.00 0.00 O ATOM 5 CB ARG A 1 -12.460 -9.740 -1.490 1.00 0.00 C ATOM 6 CG ARG A 1 -12.570 -8.730 -0.350 1.00 0.00 C ATOM 7 CD ARG A 1 -11.810 -9.230 0.870 1.00 0.00 C ATOM 8 NE ARG A 1 -11.550 -8.070 1.740 1.00 0.00 N ATOM 9 CZ ARG A 1 -10.850 -8.090 2.870 1.00 0.00 C ATOM 10 NH1 ARG A 1 -10.160 -9.160 3.240 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.710 -6.990 3.600 1.00 0.00 N ATOM 0 H1 ARG A 1 -13.900 -10.395 -3.564 1.00 0.00 H new ATOM 0 H2 ARG A 1 -13.043 -9.564 -4.772 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.284 -10.800 -3.890 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.228 -8.201 -2.841 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -13.269 -10.467 -1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.525 -10.293 -1.405 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -12.170 -7.767 -0.668 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -13.618 -8.571 -0.095 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -12.392 -9.984 1.401 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -10.874 -9.702 0.571 1.00 0.00 H new ATOM 0 HE ARG A 1 -11.941 -7.174 1.450 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -10.158 -9.994 2.653 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.631 -9.149 4.112 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.142 -6.118 3.296 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.171 -7.017 4.465 1.00 0.00 H new ATOM 20 N ILE A 2 -10.920 -7.230 -2.600 1.00 0.00 N ATOM 21 CA ILE A 2 -9.620 -6.540 -2.650 1.00 0.00 C ATOM 22 C ILE A 2 -9.100 -6.420 -1.210 1.00 0.00 C ATOM 23 O ILE A 2 -9.760 -5.830 -0.350 1.00 0.00 O ATOM 24 CB ILE A 2 -9.740 -5.170 -3.340 1.00 0.00 C ATOM 25 CG1 ILE A 2 -10.440 -5.300 -4.710 1.00 0.00 C ATOM 26 CG2 ILE A 2 -8.350 -4.570 -3.540 1.00 0.00 C ATOM 27 CD1 ILE A 2 -11.070 -3.990 -5.200 1.00 0.00 C ATOM 0 H ILE A 2 -11.638 -6.713 -2.092 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.909 -7.111 -3.248 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.338 -4.519 -2.702 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -9.716 -5.644 -5.448 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.215 -6.064 -4.643 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.439 -3.600 -4.029 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.865 -4.445 -2.572 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.752 -5.236 -4.162 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -11.544 -4.154 -6.168 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -11.818 -3.655 -4.481 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.296 -3.229 -5.300 1.00 0.00 H new ATOM 29 N CYS A 3 -8.040 -7.170 -0.940 1.00 0.00 N ATOM 30 CA CYS A 3 -7.360 -7.140 0.360 1.00 0.00 C ATOM 31 C CYS A 3 -6.460 -5.910 0.490 1.00 0.00 C ATOM 32 O CYS A 3 -5.710 -5.570 -0.420 1.00 0.00 O ATOM 33 CB CYS A 3 -6.550 -8.410 0.630 1.00 0.00 C ATOM 34 SG CYS A 3 -7.610 -9.820 1.110 1.00 0.00 S ATOM 0 H CYS A 3 -7.624 -7.817 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.147 -7.084 1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.982 -8.673 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.827 -8.216 1.422 1.00 0.00 H new ATOM 36 N ARG A 4 -6.670 -5.230 1.620 1.00 0.00 N ATOM 37 CA ARG A 4 -5.870 -4.080 2.050 1.00 0.00 C ATOM 38 C ARG A 4 -4.920 -4.500 3.170 1.00 0.00 C ATOM 39 O ARG A 4 -5.340 -5.000 4.210 1.00 0.00 O ATOM 40 CB ARG A 4 -6.730 -2.900 2.520 1.00 0.00 C ATOM 41 CG ARG A 4 -7.180 -1.970 1.380 1.00 0.00 C ATOM 42 CD ARG A 4 -8.340 -2.550 0.580 1.00 0.00 C ATOM 43 NE ARG A 4 -8.710 -1.620 -0.500 1.00 0.00 N ATOM 44 CZ ARG A 4 -9.810 -1.690 -1.260 1.00 0.00 C ATOM 45 NH1 ARG A 4 -10.800 -2.530 -0.980 1.00 0.00 N ATOM 46 NH2 ARG A 4 -9.990 -0.830 -2.250 1.00 0.00 N ATOM 0 H ARG A 4 -7.415 -5.468 2.274 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.306 -3.742 1.181 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.612 -3.286 3.032 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.166 -2.319 3.250 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.475 -1.007 1.796 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.339 -1.785 0.712 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.059 -3.516 0.161 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.195 -2.723 1.234 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.068 -0.850 -0.687 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.734 -3.144 -0.168 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.626 -2.561 -1.577 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.290 -0.112 -2.435 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.829 -0.885 -2.828 1.00 0.00 H new ATOM 53 N ARG A 5 -3.640 -4.510 2.800 1.00 0.00 N ATOM 54 CA ARG A 5 -2.560 -4.920 3.710 1.00 0.00 C ATOM 55 C ARG A 5 -1.470 -3.870 3.890 1.00 0.00 C ATOM 56 O ARG A 5 -0.920 -3.360 2.910 1.00 0.00 O ATOM 57 CB ARG A 5 -1.930 -6.230 3.240 1.00 0.00 C ATOM 58 CG ARG A 5 -2.270 -7.430 4.130 1.00 0.00 C ATOM 59 CD ARG A 5 -1.650 -7.340 5.530 1.00 0.00 C ATOM 60 NE ARG A 5 -0.180 -7.230 5.440 1.00 0.00 N ATOM 61 CZ ARG A 5 0.720 -7.840 6.200 1.00 0.00 C ATOM 62 NH1 ARG A 5 0.390 -8.750 7.120 1.00 0.00 N ATOM 63 NH2 ARG A 5 2.010 -7.580 6.040 1.00 0.00 N ATOM 0 H ARG A 5 -3.320 -4.238 1.871 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.033 -5.053 4.683 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.261 -6.438 2.223 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.847 -6.110 3.205 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.353 -7.509 4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.925 -8.343 3.645 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.053 -6.476 6.058 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.919 -8.222 6.111 1.00 0.00 H new ATOM 0 HE ARG A 5 0.184 -6.616 4.712 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.588 -9.001 7.261 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.116 -9.194 7.682 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.311 -6.910 5.332 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.701 -8.050 6.625 1.00 0.00 H new ATOM 70 N ARG A 6 -1.080 -3.670 5.140 1.00 0.00 N ATOM 71 CA ARG A 6 0.010 -2.740 5.500 1.00 0.00 C ATOM 72 C ARG A 6 1.360 -3.150 4.890 1.00 0.00 C ATOM 73 O ARG A 6 1.840 -4.270 5.040 1.00 0.00 O ATOM 74 CB ARG A 6 0.140 -2.500 7.010 1.00 0.00 C ATOM 75 CG ARG A 6 0.120 -3.790 7.850 1.00 0.00 C ATOM 76 CD ARG A 6 -1.230 -3.870 8.560 1.00 0.00 C ATOM 77 NE ARG A 6 -1.450 -5.200 9.130 1.00 0.00 N ATOM 78 CZ ARG A 6 -2.580 -5.900 9.020 1.00 0.00 C ATOM 79 NH1 ARG A 6 -3.630 -5.450 8.350 1.00 0.00 N ATOM 80 NH2 ARG A 6 -2.670 -7.100 9.580 1.00 0.00 N ATOM 0 H ARG A 6 -1.501 -4.141 5.941 1.00 0.00 H new ATOM 0 HA ARG A 6 -0.280 -1.787 5.058 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.070 -1.966 7.204 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.674 -1.853 7.337 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.268 -4.662 7.213 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.933 -3.785 8.576 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.273 -3.121 9.351 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.029 -3.637 7.856 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.682 -5.623 9.650 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.592 -4.538 7.895 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.477 -6.016 8.289 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.876 -7.484 10.093 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.533 -7.638 9.498 1.00 0.00 H new ATOM 87 N SER A 7 1.920 -2.170 4.190 1.00 0.00 N ATOM 88 CA SER A 7 3.110 -2.320 3.330 1.00 0.00 C ATOM 89 C SER A 7 4.420 -2.660 4.060 1.00 0.00 C ATOM 90 O SER A 7 5.110 -1.830 4.650 1.00 0.00 O ATOM 91 CB SER A 7 3.280 -1.050 2.490 1.00 0.00 C ATOM 92 OG SER A 7 4.480 -1.050 1.720 1.00 0.00 O ATOM 0 H SER A 7 1.555 -1.217 4.199 1.00 0.00 H new ATOM 0 HA SER A 7 2.918 -3.192 2.704 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.425 -0.946 1.821 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.277 -0.182 3.149 1.00 0.00 H new ATOM 0 HG SER A 7 4.579 -1.914 1.268 1.00 0.00 H new ATOM 95 N ALA A 8 4.750 -3.940 3.940 1.00 0.00 N ATOM 96 CA ALA A 8 6.040 -4.490 4.380 1.00 0.00 C ATOM 97 C ALA A 8 7.170 -3.950 3.490 1.00 0.00 C ATOM 98 O ALA A 8 7.080 -3.950 2.270 1.00 0.00 O ATOM 99 CB ALA A 8 5.990 -6.020 4.320 1.00 0.00 C ATOM 0 H ALA A 8 4.128 -4.638 3.531 1.00 0.00 H new ATOM 0 HA ALA A 8 6.236 -4.184 5.408 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.947 -6.428 4.646 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.198 -6.384 4.974 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.790 -6.338 3.297 1.00 0.00 H new ATOM 101 N GLY A 9 8.070 -3.230 4.160 1.00 0.00 N ATOM 102 CA GLY A 9 9.280 -2.650 3.530 1.00 0.00 C ATOM 103 C GLY A 9 9.060 -1.260 2.890 1.00 0.00 C ATOM 104 O GLY A 9 9.840 -0.840 2.040 1.00 0.00 O ATOM 0 H GLY A 9 7.990 -3.026 5.156 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.064 -2.570 4.283 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.641 -3.337 2.764 1.00 0.00 H new ATOM 106 N PHE A 10 7.960 -0.610 3.260 1.00 0.00 N ATOM 107 CA PHE A 10 7.750 0.810 2.920 1.00 0.00 C ATOM 108 C PHE A 10 8.680 1.740 3.700 1.00 0.00 C ATOM 109 O PHE A 10 8.720 1.780 4.930 1.00 0.00 O ATOM 110 CB PHE A 10 6.290 1.220 3.120 1.00 0.00 C ATOM 111 CG PHE A 10 6.020 2.640 2.620 1.00 0.00 C ATOM 112 CD1 PHE A 10 6.020 2.910 1.230 1.00 0.00 C ATOM 113 CD2 PHE A 10 5.780 3.660 3.570 1.00 0.00 C ATOM 114 CE1 PHE A 10 5.780 4.230 0.790 1.00 0.00 C ATOM 115 CE2 PHE A 10 5.520 4.970 3.120 1.00 0.00 C ATOM 116 CZ PHE A 10 5.530 5.240 1.740 1.00 0.00 C ATOM 0 H PHE A 10 7.200 -1.033 3.792 1.00 0.00 H new ATOM 0 HA PHE A 10 7.997 0.915 1.864 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.641 0.520 2.593 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.037 1.154 4.178 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.201 2.119 0.518 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.796 3.438 4.627 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.788 4.463 -0.264 1.00 0.00 H new ATOM 0 HE2 PHE A 10 5.315 5.759 3.828 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.341 6.247 1.400 1.00 0.00 H new ATOM 118 N LYS A 11 9.380 2.500 2.880 1.00 0.00 N ATOM 119 CA LYS A 11 10.380 3.490 3.310 1.00 0.00 C ATOM 120 C LYS A 11 9.920 4.920 3.090 1.00 0.00 C ATOM 121 O LYS A 11 9.600 5.320 1.960 1.00 0.00 O ATOM 122 CB LYS A 11 11.690 3.210 2.560 1.00 0.00 C ATOM 123 CG LYS A 11 12.320 1.900 3.030 1.00 0.00 C ATOM 124 CD LYS A 11 12.580 1.930 4.540 1.00 0.00 C ATOM 125 CE LYS A 11 13.650 2.960 4.920 1.00 0.00 C ATOM 126 NZ LYS A 11 14.930 2.290 4.740 1.00 0.00 N ATOM 0 H LYS A 11 9.275 2.454 1.867 1.00 0.00 H new ATOM 0 HA LYS A 11 10.530 3.389 4.385 1.00 0.00 H new ATOM 0 HB2 LYS A 11 11.496 3.161 1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.388 4.032 2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.661 1.067 2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.257 1.731 2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.652 2.162 5.063 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.895 0.941 4.873 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.581 3.846 4.289 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.524 3.292 5.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.701 2.944 4.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.975 1.455 5.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.030 1.992 3.749 1.00 0.00 H new ATOM 131 N GLY A 12 9.670 5.560 4.220 1.00 0.00 N ATOM 132 CA GLY A 12 9.310 6.980 4.270 1.00 0.00 C ATOM 133 C GLY A 12 7.840 7.180 4.680 1.00 0.00 C ATOM 134 O GLY A 12 7.290 6.340 5.400 1.00 0.00 O ATOM 0 H GLY A 12 9.709 5.113 5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 12 9.959 7.495 4.978 1.00 0.00 H new ATOM 0 HA3 GLY A 12 9.480 7.433 3.294 1.00 0.00 H new ATOM 136 N PRO A 13 7.290 8.370 4.380 1.00 0.00 N ATOM 137 CA PRO A 13 5.860 8.630 4.620 1.00 0.00 C ATOM 138 C PRO A 13 5.030 8.420 3.350 1.00 0.00 C ATOM 139 O PRO A 13 5.490 8.660 2.230 1.00 0.00 O ATOM 140 CB PRO A 13 5.840 10.090 5.080 1.00 0.00 C ATOM 141 CG PRO A 13 6.980 10.740 4.300 1.00 0.00 C ATOM 142 CD PRO A 13 8.030 9.630 4.170 1.00 0.00 C ATOM 0 HA PRO A 13 5.420 7.953 5.352 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.884 10.565 4.859 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.995 10.171 6.156 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.646 11.088 3.323 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.380 11.606 4.827 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.504 9.649 3.189 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.822 9.749 4.909 1.00 0.00 H new ATOM 143 N CYS A 14 3.820 7.900 3.540 1.00 0.00 N ATOM 144 CA CYS A 14 2.870 7.770 2.420 1.00 0.00 C ATOM 145 C CYS A 14 2.230 9.140 2.160 1.00 0.00 C ATOM 146 O CYS A 14 1.340 9.610 2.860 1.00 0.00 O ATOM 147 CB CYS A 14 1.830 6.700 2.730 1.00 0.00 C ATOM 148 SG CYS A 14 0.930 6.110 1.250 1.00 0.00 S ATOM 0 H CYS A 14 3.471 7.565 4.438 1.00 0.00 H new ATOM 0 HA CYS A 14 3.389 7.452 1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.322 5.853 3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.113 7.098 3.447 1.00 0.00 H new ATOM 150 N VAL A 15 2.950 9.830 1.290 1.00 0.00 N ATOM 151 CA VAL A 15 2.620 11.190 0.830 1.00 0.00 C ATOM 152 C VAL A 15 1.840 11.200 -0.490 1.00 0.00 C ATOM 153 O VAL A 15 1.070 12.110 -0.770 1.00 0.00 O ATOM 154 CB VAL A 15 3.880 12.080 0.750 1.00 0.00 C ATOM 155 CG1 VAL A 15 4.300 12.530 2.150 1.00 0.00 C ATOM 156 CG2 VAL A 15 5.050 11.450 -0.010 1.00 0.00 C ATOM 0 H VAL A 15 3.802 9.461 0.868 1.00 0.00 H new ATOM 0 HA VAL A 15 1.955 11.616 1.582 1.00 0.00 H new ATOM 0 HB VAL A 15 3.599 12.951 0.158 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.189 13.156 2.079 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.491 13.099 2.607 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.520 11.656 2.763 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.893 12.141 -0.018 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.346 10.523 0.481 1.00 0.00 H new ATOM 0 HG23 VAL A 15 4.746 11.237 -1.035 1.00 0.00 H new ATOM 158 N SER A 16 2.100 10.170 -1.290 1.00 0.00 N ATOM 159 CA SER A 16 1.440 9.960 -2.580 1.00 0.00 C ATOM 160 C SER A 16 1.070 8.480 -2.700 1.00 0.00 C ATOM 161 O SER A 16 1.900 7.600 -2.450 1.00 0.00 O ATOM 162 CB SER A 16 2.400 10.320 -3.720 1.00 0.00 C ATOM 163 OG SER A 16 1.770 10.070 -4.980 1.00 0.00 O ATOM 0 H SER A 16 2.783 9.448 -1.060 1.00 0.00 H new ATOM 0 HA SER A 16 0.551 10.587 -2.643 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.687 11.369 -3.648 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.314 9.733 -3.637 1.00 0.00 H new ATOM 0 HG SER A 16 2.386 10.303 -5.706 1.00 0.00 H new ATOM 166 N ASN A 17 -0.150 8.240 -3.170 1.00 0.00 N ATOM 167 CA ASN A 17 -0.580 6.890 -3.570 1.00 0.00 C ATOM 168 C ASN A 17 0.390 6.240 -4.570 1.00 0.00 C ATOM 169 O ASN A 17 0.730 5.070 -4.400 1.00 0.00 O ATOM 170 CB ASN A 17 -1.990 6.910 -4.160 1.00 0.00 C ATOM 171 CG ASN A 17 -3.040 7.240 -3.100 1.00 0.00 C ATOM 172 OD1 ASN A 17 -3.110 8.340 -2.570 1.00 0.00 O ATOM 173 ND2 ASN A 17 -3.840 6.270 -2.750 1.00 0.00 N ATOM 0 H ASN A 17 -0.864 8.959 -3.286 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.581 6.287 -2.662 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.039 7.646 -4.962 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.213 5.940 -4.604 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.539 6.423 -2.023 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.766 5.359 -3.204 1.00 0.00 H new ATOM 177 N LYS A 18 1.040 7.050 -5.410 1.00 0.00 N ATOM 178 CA LYS A 18 2.030 6.560 -6.380 1.00 0.00 C ATOM 179 C LYS A 18 3.290 5.970 -5.710 1.00 0.00 C ATOM 180 O LYS A 18 3.690 4.850 -6.020 1.00 0.00 O ATOM 181 CB LYS A 18 2.420 7.680 -7.340 1.00 0.00 C ATOM 182 CG LYS A 18 3.150 7.100 -8.560 1.00 0.00 C ATOM 183 CD LYS A 18 3.490 8.160 -9.610 1.00 0.00 C ATOM 184 CE LYS A 18 2.240 8.770 -10.240 1.00 0.00 C ATOM 185 NZ LYS A 18 2.650 9.660 -11.330 1.00 0.00 N ATOM 0 H LYS A 18 0.898 8.060 -5.439 1.00 0.00 H new ATOM 0 HA LYS A 18 1.558 5.747 -6.931 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.529 8.220 -7.662 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.062 8.399 -6.831 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.069 6.615 -8.230 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.529 6.330 -9.017 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.084 8.949 -9.148 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.106 7.712 -10.390 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.586 7.985 -10.619 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.672 9.324 -9.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.807 10.083 -11.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.259 10.414 -10.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.175 9.116 -12.044 1.00 0.00 H new ATOM 190 N ASN A 19 3.800 6.660 -4.690 1.00 0.00 N ATOM 191 CA ASN A 19 5.010 6.250 -3.960 1.00 0.00 C ATOM 192 C ASN A 19 4.810 4.920 -3.190 1.00 0.00 C ATOM 193 O ASN A 19 5.590 3.980 -3.330 1.00 0.00 O ATOM 194 CB ASN A 19 5.470 7.460 -3.130 1.00 0.00 C ATOM 195 CG ASN A 19 5.240 7.430 -1.610 1.00 0.00 C ATOM 196 OD1 ASN A 19 4.270 7.930 -1.060 1.00 0.00 O ATOM 197 ND2 ASN A 19 6.230 6.910 -0.930 1.00 0.00 N ATOM 0 H ASN A 19 3.386 7.525 -4.341 1.00 0.00 H new ATOM 0 HA ASN A 19 5.825 5.991 -4.636 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.538 7.595 -3.302 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.969 8.344 -3.525 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.206 6.914 0.090 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.025 6.500 -1.420 1.00 0.00 H new ATOM 201 N CYS A 20 3.640 4.820 -2.560 1.00 0.00 N ATOM 202 CA CYS A 20 3.130 3.600 -1.920 1.00 0.00 C ATOM 203 C CYS A 20 2.860 2.450 -2.910 1.00 0.00 C ATOM 204 O CYS A 20 3.210 1.300 -2.640 1.00 0.00 O ATOM 205 CB CYS A 20 1.840 4.010 -1.200 1.00 0.00 C ATOM 206 SG CYS A 20 0.920 2.700 -0.320 1.00 0.00 S ATOM 0 H CYS A 20 2.998 5.608 -2.476 1.00 0.00 H new ATOM 0 HA CYS A 20 3.882 3.205 -1.237 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.089 4.790 -0.480 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.171 4.457 -1.935 1.00 0.00 H new ATOM 208 N ALA A 21 2.280 2.790 -4.070 1.00 0.00 N ATOM 209 CA ALA A 21 1.960 1.850 -5.160 1.00 0.00 C ATOM 210 C ALA A 21 3.180 1.100 -5.710 1.00 0.00 C ATOM 211 O ALA A 21 3.090 -0.110 -5.930 1.00 0.00 O ATOM 212 CB ALA A 21 1.220 2.560 -6.290 1.00 0.00 C ATOM 0 H ALA A 21 2.013 3.751 -4.284 1.00 0.00 H new ATOM 0 HA ALA A 21 1.311 1.094 -4.717 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.995 1.846 -7.082 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.291 2.983 -5.907 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.845 3.359 -6.689 1.00 0.00 H new ATOM 214 N GLN A 22 4.320 1.790 -5.840 1.00 0.00 N ATOM 215 CA GLN A 22 5.570 1.120 -6.230 1.00 0.00 C ATOM 216 C GLN A 22 5.960 0.030 -5.220 1.00 0.00 C ATOM 217 O GLN A 22 6.060 -1.130 -5.610 1.00 0.00 O ATOM 218 CB GLN A 22 6.740 2.090 -6.410 1.00 0.00 C ATOM 219 CG GLN A 22 7.940 1.330 -7.000 1.00 0.00 C ATOM 220 CD GLN A 22 9.150 2.240 -7.120 1.00 0.00 C ATOM 221 OE1 GLN A 22 9.200 3.180 -7.900 1.00 0.00 O ATOM 222 NE2 GLN A 22 10.170 1.970 -6.330 1.00 0.00 N ATOM 0 H GLN A 22 4.405 2.794 -5.684 1.00 0.00 H new ATOM 0 HA GLN A 22 5.367 0.663 -7.199 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.452 2.908 -7.070 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.011 2.534 -5.452 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.183 0.477 -6.367 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.678 0.934 -7.981 1.00 0.00 H new ATOM 0 HE21 GLN A 22 10.119 1.184 -5.682 1.00 0.00 H new ATOM 0 HE22 GLN A 22 11.010 2.547 -6.366 1.00 0.00 H new ATOM 226 N VAL A 23 6.040 0.380 -3.940 1.00 0.00 N ATOM 227 CA VAL A 23 6.410 -0.570 -2.860 1.00 0.00 C ATOM 228 C VAL A 23 5.460 -1.770 -2.820 1.00 0.00 C ATOM 229 O VAL A 23 5.910 -2.910 -2.820 1.00 0.00 O ATOM 230 CB VAL A 23 6.560 0.200 -1.530 1.00 0.00 C ATOM 231 CG1 VAL A 23 6.750 -0.730 -0.330 1.00 0.00 C ATOM 232 CG2 VAL A 23 7.770 1.140 -1.600 1.00 0.00 C ATOM 0 H VAL A 23 5.853 1.326 -3.607 1.00 0.00 H new ATOM 0 HA VAL A 23 7.383 -1.017 -3.062 1.00 0.00 H new ATOM 0 HB VAL A 23 5.635 0.760 -1.391 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.850 -0.136 0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.886 -1.388 -0.240 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.649 -1.329 -0.473 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.867 1.679 -0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.673 0.557 -1.780 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.630 1.853 -2.412 1.00 0.00 H new ATOM 234 N CYS A 24 4.170 -1.490 -3.000 1.00 0.00 N ATOM 235 CA CYS A 24 3.140 -2.530 -3.170 1.00 0.00 C ATOM 236 C CYS A 24 3.390 -3.480 -4.360 1.00 0.00 C ATOM 237 O CYS A 24 3.560 -4.680 -4.130 1.00 0.00 O ATOM 238 CB CYS A 24 1.770 -1.860 -3.210 1.00 0.00 C ATOM 239 SG CYS A 24 1.430 -1.010 -1.630 1.00 0.00 S ATOM 0 H CYS A 24 3.803 -0.539 -3.033 1.00 0.00 H new ATOM 0 HA CYS A 24 3.187 -3.198 -2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.732 -1.144 -4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.999 -2.606 -3.402 1.00 0.00 H new ATOM 241 N MET A 25 3.620 -2.940 -5.560 1.00 0.00 N ATOM 242 CA MET A 25 4.000 -3.760 -6.740 1.00 0.00 C ATOM 243 C MET A 25 5.310 -4.530 -6.550 1.00 0.00 C ATOM 244 O MET A 25 5.350 -5.740 -6.740 1.00 0.00 O ATOM 245 CB MET A 25 4.080 -2.900 -8.000 1.00 0.00 C ATOM 246 CG MET A 25 2.700 -2.470 -8.490 1.00 0.00 C ATOM 247 SD MET A 25 2.770 -1.510 -10.040 1.00 0.00 S ATOM 248 CE MET A 25 2.360 0.110 -9.430 1.00 0.00 C ATOM 0 H MET A 25 3.553 -1.940 -5.752 1.00 0.00 H new ATOM 0 HA MET A 25 3.209 -4.502 -6.853 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.684 -2.016 -7.797 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.586 -3.458 -8.788 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.082 -3.354 -8.643 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.215 -1.872 -7.719 1.00 0.00 H new ATOM 0 HE1 MET A 25 2.359 0.821 -10.257 1.00 0.00 H new ATOM 0 HE2 MET A 25 1.372 0.087 -8.971 1.00 0.00 H new ATOM 0 HE3 MET A 25 3.097 0.417 -8.688 1.00 0.00 H new ATOM 250 N GLN A 26 6.280 -3.830 -5.970 1.00 0.00 N ATOM 251 CA GLN A 26 7.610 -4.330 -5.560 1.00 0.00 C ATOM 252 C GLN A 26 7.520 -5.560 -4.620 1.00 0.00 C ATOM 253 O GLN A 26 8.470 -6.340 -4.520 1.00 0.00 O ATOM 254 CB GLN A 26 8.300 -3.200 -4.790 1.00 0.00 C ATOM 255 CG GLN A 26 9.740 -2.900 -5.200 1.00 0.00 C ATOM 256 CD GLN A 26 10.270 -1.760 -4.330 1.00 0.00 C ATOM 257 OE1 GLN A 26 10.390 -0.610 -4.730 1.00 0.00 O ATOM 258 NE2 GLN A 26 10.540 -2.080 -3.080 1.00 0.00 N ATOM 0 H GLN A 26 6.163 -2.840 -5.756 1.00 0.00 H new ATOM 0 HA GLN A 26 8.155 -4.634 -6.454 1.00 0.00 H new ATOM 0 HB2 GLN A 26 7.711 -2.291 -4.911 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.288 -3.449 -3.729 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.360 -3.788 -5.078 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.783 -2.623 -6.253 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.434 -3.045 -2.766 1.00 0.00 H new ATOM 0 HE22 GLN A 26 10.855 -1.363 -2.427 1.00 0.00 H new ATOM 262 N GLU A 27 6.430 -5.610 -3.860 1.00 0.00 N ATOM 263 CA GLU A 27 6.070 -6.680 -2.900 1.00 0.00 C ATOM 264 C GLU A 27 5.250 -7.830 -3.520 1.00 0.00 C ATOM 265 O GLU A 27 5.200 -8.920 -2.960 1.00 0.00 O ATOM 266 CB GLU A 27 5.250 -6.050 -1.770 1.00 0.00 C ATOM 267 CG GLU A 27 6.080 -5.280 -0.740 1.00 0.00 C ATOM 268 CD GLU A 27 5.140 -4.540 0.240 1.00 0.00 C ATOM 269 OE1 GLU A 27 4.590 -5.230 1.130 1.00 0.00 O ATOM 270 OE2 GLU A 27 4.940 -3.320 0.060 1.00 0.00 O ATOM 0 H GLU A 27 5.728 -4.871 -3.890 1.00 0.00 H new ATOM 0 HA GLU A 27 7.003 -7.119 -2.547 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.514 -5.373 -2.205 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.696 -6.836 -1.258 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.725 -5.967 -0.192 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.731 -4.566 -1.244 1.00 0.00 H new ATOM 272 N GLY A 28 4.570 -7.540 -4.630 1.00 0.00 N ATOM 273 CA GLY A 28 3.640 -8.460 -5.320 1.00 0.00 C ATOM 274 C GLY A 28 2.150 -8.090 -5.180 1.00 0.00 C ATOM 275 O GLY A 28 1.280 -8.930 -5.390 1.00 0.00 O ATOM 0 H GLY A 28 4.647 -6.635 -5.094 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.896 -8.488 -6.379 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.789 -9.467 -4.930 1.00 0.00 H new ATOM 277 N TRP A 29 1.870 -6.820 -4.860 1.00 0.00 N ATOM 278 CA TRP A 29 0.510 -6.280 -4.670 1.00 0.00 C ATOM 279 C TRP A 29 0.180 -5.240 -5.750 1.00 0.00 C ATOM 280 O TRP A 29 0.900 -4.270 -5.930 1.00 0.00 O ATOM 281 CB TRP A 29 0.390 -5.650 -3.280 1.00 0.00 C ATOM 282 CG TRP A 29 0.340 -6.660 -2.120 1.00 0.00 C ATOM 283 CD1 TRP A 29 1.260 -7.580 -1.830 1.00 0.00 C ATOM 284 CD2 TRP A 29 -0.760 -6.930 -1.320 1.00 0.00 C ATOM 285 NE1 TRP A 29 0.790 -8.440 -0.930 1.00 0.00 N ATOM 286 CE2 TRP A 29 -0.450 -8.090 -0.590 1.00 0.00 C ATOM 287 CE3 TRP A 29 -2.010 -6.300 -1.160 1.00 0.00 C ATOM 288 CZ2 TRP A 29 -1.390 -8.680 0.280 1.00 0.00 C ATOM 289 CZ3 TRP A 29 -2.960 -6.890 -0.300 1.00 0.00 C ATOM 290 CH2 TRP A 29 -2.660 -8.070 0.400 1.00 0.00 C ATOM 0 H TRP A 29 2.598 -6.119 -4.722 1.00 0.00 H new ATOM 0 HA TRP A 29 -0.203 -7.100 -4.756 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.236 -4.980 -3.125 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -0.511 -5.037 -3.250 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.248 -7.622 -2.264 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.299 -9.242 -0.558 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -2.236 -5.384 -1.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.147 -9.572 0.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -3.929 -6.429 -0.179 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.408 -8.517 1.038 1.00 0.00 H new ATOM 293 N GLY A 30 -1.050 -5.340 -6.240 1.00 0.00 N ATOM 294 CA GLY A 30 -1.550 -4.620 -7.440 1.00 0.00 C ATOM 295 C GLY A 30 -1.280 -3.110 -7.440 1.00 0.00 C ATOM 296 O GLY A 30 -0.700 -2.570 -8.380 1.00 0.00 O ATOM 0 H GLY A 30 -1.759 -5.937 -5.813 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.091 -5.057 -8.327 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.624 -4.783 -7.523 1.00 0.00 H new ATOM 298 N GLY A 31 -1.850 -2.460 -6.430 1.00 0.00 N ATOM 299 CA GLY A 31 -1.700 -1.010 -6.170 1.00 0.00 C ATOM 300 C GLY A 31 -1.510 -0.760 -4.670 1.00 0.00 C ATOM 301 O GLY A 31 -1.640 -1.670 -3.850 1.00 0.00 O ATOM 0 H GLY A 31 -2.446 -2.927 -5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.845 -0.620 -6.723 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.581 -0.476 -6.527 1.00 0.00 H new ATOM 303 N GLY A 32 -1.260 0.500 -4.330 1.00 0.00 N ATOM 304 CA GLY A 32 -1.030 0.940 -2.940 1.00 0.00 C ATOM 305 C GLY A 32 -1.660 2.310 -2.670 1.00 0.00 C ATOM 306 O GLY A 32 -1.700 3.190 -3.530 1.00 0.00 O ATOM 0 H GLY A 32 -1.209 1.258 -5.010 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.447 0.205 -2.252 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.041 0.987 -2.745 1.00 0.00 H new ATOM 308 N ASN A 33 -2.020 2.480 -1.400 1.00 0.00 N ATOM 309 CA ASN A 33 -2.890 3.560 -0.930 1.00 0.00 C ATOM 310 C ASN A 33 -2.380 4.170 0.390 1.00 0.00 C ATOM 311 O ASN A 33 -1.940 3.460 1.290 1.00 0.00 O ATOM 312 CB ASN A 33 -4.260 2.920 -0.750 1.00 0.00 C ATOM 313 CG ASN A 33 -5.400 3.940 -0.900 1.00 0.00 C ATOM 314 OD1 ASN A 33 -5.860 4.240 -1.990 1.00 0.00 O ATOM 315 ND2 ASN A 33 -5.840 4.500 0.200 1.00 0.00 N ATOM 0 H ASN A 33 -1.710 1.859 -0.652 1.00 0.00 H new ATOM 0 HA ASN A 33 -2.918 4.387 -1.640 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.387 2.125 -1.484 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.316 2.457 0.235 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.580 5.200 0.155 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.442 4.235 1.101 1.00 0.00 H new ATOM 319 N CYS A 34 -2.500 5.490 0.470 1.00 0.00 N ATOM 320 CA CYS A 34 -2.170 6.240 1.700 1.00 0.00 C ATOM 321 C CYS A 34 -3.340 6.260 2.680 1.00 0.00 C ATOM 322 O CYS A 34 -4.450 6.670 2.350 1.00 0.00 O ATOM 323 CB CYS A 34 -1.700 7.660 1.370 1.00 0.00 C ATOM 324 SG CYS A 34 -0.100 7.700 0.480 1.00 0.00 S ATOM 0 H CYS A 34 -2.824 6.075 -0.300 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.347 5.719 2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.458 8.155 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.609 8.230 2.295 1.00 0.00 H new ATOM 326 N ASP A 35 -3.090 5.660 3.840 1.00 0.00 N ATOM 327 CA ASP A 35 -4.110 5.410 4.870 1.00 0.00 C ATOM 328 C ASP A 35 -3.870 6.060 6.240 1.00 0.00 C ATOM 329 O ASP A 35 -2.740 6.380 6.620 1.00 0.00 O ATOM 330 CB ASP A 35 -4.320 3.900 5.000 1.00 0.00 C ATOM 331 CG ASP A 35 -5.390 3.450 3.990 1.00 0.00 C ATOM 332 OD1 ASP A 35 -5.030 3.210 2.820 1.00 0.00 O ATOM 333 OD2 ASP A 35 -6.560 3.460 4.410 1.00 0.00 O ATOM 0 H ASP A 35 -2.162 5.327 4.101 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.013 5.909 4.519 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.384 3.373 4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.632 3.650 6.014 1.00 0.00 H new ATOM 335 N GLY A 36 -5.000 6.260 6.930 1.00 0.00 N ATOM 336 CA GLY A 36 -5.080 6.890 8.260 1.00 0.00 C ATOM 337 C GLY A 36 -4.620 8.350 8.210 1.00 0.00 C ATOM 338 O GLY A 36 -5.210 9.120 7.450 1.00 0.00 O ATOM 0 H GLY A 36 -5.913 5.981 6.570 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -6.105 6.841 8.627 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -4.462 6.335 8.966 1.00 0.00 H new ATOM 340 N PRO A 37 -3.510 8.710 8.890 1.00 0.00 N ATOM 341 CA PRO A 37 -2.900 10.050 8.790 1.00 0.00 C ATOM 342 C PRO A 37 -2.020 10.240 7.530 1.00 0.00 C ATOM 343 O PRO A 37 -0.960 10.860 7.580 1.00 0.00 O ATOM 344 CB PRO A 37 -2.080 10.160 10.070 1.00 0.00 C ATOM 345 CG PRO A 37 -1.630 8.730 10.340 1.00 0.00 C ATOM 346 CD PRO A 37 -2.860 7.910 9.950 1.00 0.00 C ATOM 0 HA PRO A 37 -3.656 10.828 8.687 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.229 10.829 9.943 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.676 10.554 10.894 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.758 8.461 9.744 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.359 8.581 11.385 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.580 6.921 9.587 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.525 7.761 10.801 1.00 0.00 H new ATOM 347 N LEU A 38 -2.440 9.580 6.440 1.00 0.00 N ATOM 348 CA LEU A 38 -1.780 9.500 5.120 1.00 0.00 C ATOM 349 C LEU A 38 -0.540 8.590 5.110 1.00 0.00 C ATOM 350 O LEU A 38 -0.580 7.540 4.480 1.00 0.00 O ATOM 351 CB LEU A 38 -1.450 10.860 4.490 1.00 0.00 C ATOM 352 CG LEU A 38 -2.720 11.470 3.890 1.00 0.00 C ATOM 353 CD1 LEU A 38 -3.260 12.590 4.780 1.00 0.00 C ATOM 354 CD2 LEU A 38 -2.390 12.000 2.500 1.00 0.00 C ATOM 0 H LEU A 38 -3.311 9.049 6.455 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.540 9.039 4.490 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.034 11.529 5.243 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -0.692 10.739 3.716 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.495 10.707 3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.162 13.007 4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.496 12.190 5.766 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.508 13.373 4.877 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -3.284 12.439 2.056 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.612 12.760 2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -2.038 11.181 1.873 1.00 0.00 H new ATOM 356 N ARG A 39 0.300 8.830 6.120 1.00 0.00 N ATOM 357 CA ARG A 39 1.600 8.180 6.370 1.00 0.00 C ATOM 358 C ARG A 39 1.690 6.660 6.230 1.00 0.00 C ATOM 359 O ARG A 39 2.720 6.160 5.780 1.00 0.00 O ATOM 360 CB ARG A 39 2.110 8.560 7.760 1.00 0.00 C ATOM 361 CG ARG A 39 3.120 9.710 7.750 1.00 0.00 C ATOM 362 CD ARG A 39 2.490 11.090 7.490 1.00 0.00 C ATOM 363 NE ARG A 39 2.220 11.370 6.070 1.00 0.00 N ATOM 364 CZ ARG A 39 2.000 12.590 5.580 1.00 0.00 C ATOM 365 NH1 ARG A 39 2.320 13.650 6.290 1.00 0.00 N ATOM 366 NH2 ARG A 39 1.650 12.790 4.320 1.00 0.00 N ATOM 0 H ARG A 39 0.082 9.526 6.833 1.00 0.00 H new ATOM 0 HA ARG A 39 2.215 8.563 5.555 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.262 8.838 8.385 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.572 7.686 8.220 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.639 9.733 8.708 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.871 9.514 6.985 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.556 11.162 8.047 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.155 11.860 7.881 1.00 0.00 H new ATOM 0 HE ARG A 39 2.200 10.583 5.422 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.736 13.538 7.215 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.152 14.584 5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.540 11.996 3.689 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.490 13.738 3.980 1.00 0.00 H new ATOM 373 N ARG A 40 0.600 5.960 6.560 1.00 0.00 N ATOM 374 CA ARG A 40 0.580 4.490 6.500 1.00 0.00 C ATOM 375 C ARG A 40 0.240 4.020 5.080 1.00 0.00 C ATOM 376 O ARG A 40 -0.860 4.230 4.570 1.00 0.00 O ATOM 377 CB ARG A 40 -0.450 3.950 7.490 1.00 0.00 C ATOM 378 CG ARG A 40 -0.370 2.430 7.640 1.00 0.00 C ATOM 379 CD ARG A 40 -1.550 1.960 8.500 1.00 0.00 C ATOM 380 NE ARG A 40 -1.370 0.550 8.920 1.00 0.00 N ATOM 381 CZ ARG A 40 -1.440 0.110 10.180 1.00 0.00 C ATOM 382 NH1 ARG A 40 -1.840 0.890 11.180 1.00 0.00 N ATOM 383 NH2 ARG A 40 -1.260 -1.170 10.450 1.00 0.00 N ATOM 0 H ARG A 40 -0.276 6.381 6.870 1.00 0.00 H new ATOM 0 HA ARG A 40 1.567 4.111 6.765 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.296 4.417 8.463 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.450 4.228 7.158 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.401 1.951 6.661 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.574 2.145 8.105 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.640 2.597 9.380 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.478 2.060 7.937 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.178 -0.137 8.191 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.106 1.858 10.997 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.881 0.521 12.130 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.066 -1.828 9.695 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.314 -1.501 11.413 1.00 0.00 H new ATOM 390 N CYS A 41 1.210 3.370 4.460 1.00 0.00 N ATOM 391 CA CYS A 41 1.020 2.710 3.160 1.00 0.00 C ATOM 392 C CYS A 41 0.350 1.350 3.350 1.00 0.00 C ATOM 393 O CYS A 41 0.860 0.450 4.020 1.00 0.00 O ATOM 394 CB CYS A 41 2.350 2.620 2.420 1.00 0.00 C ATOM 395 SG CYS A 41 2.320 1.750 0.810 1.00 0.00 S ATOM 0 H CYS A 41 2.154 3.279 4.835 1.00 0.00 H new ATOM 0 HA CYS A 41 0.351 3.305 2.538 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.720 3.632 2.256 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.069 2.118 3.067 1.00 0.00 H new ATOM 397 N LYS A 42 -0.910 1.330 2.920 1.00 0.00 N ATOM 398 CA LYS A 42 -1.720 0.110 2.850 1.00 0.00 C ATOM 399 C LYS A 42 -1.810 -0.260 1.360 1.00 0.00 C ATOM 400 O LYS A 42 -2.080 0.590 0.520 1.00 0.00 O ATOM 401 CB LYS A 42 -3.130 0.400 3.380 1.00 0.00 C ATOM 402 CG LYS A 42 -3.670 -0.750 4.220 1.00 0.00 C ATOM 403 CD LYS A 42 -3.650 -0.350 5.700 1.00 0.00 C ATOM 404 CE LYS A 42 -4.030 -1.520 6.610 1.00 0.00 C ATOM 405 NZ LYS A 42 -4.090 -1.040 8.000 1.00 0.00 N ATOM 0 H LYS A 42 -1.404 2.166 2.607 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.282 -0.693 3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.112 1.310 3.980 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.802 0.584 2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.686 -0.995 3.911 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.066 -1.644 4.065 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.656 0.009 5.966 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -4.342 0.476 5.863 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.994 -1.933 6.311 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.298 -2.322 6.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.548 -1.682 8.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.684 -0.084 8.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.081 -1.014 8.316 1.00 0.00 H new ATOM 410 N CYS A 43 -1.370 -1.460 1.060 1.00 0.00 N ATOM 411 CA CYS A 43 -1.400 -2.030 -0.300 1.00 0.00 C ATOM 412 C CYS A 43 -2.770 -2.670 -0.590 1.00 0.00 C ATOM 413 O CYS A 43 -3.560 -2.890 0.320 1.00 0.00 O ATOM 414 CB CYS A 43 -0.330 -3.120 -0.400 1.00 0.00 C ATOM 415 SG CYS A 43 1.390 -2.520 -0.260 1.00 0.00 S ATOM 0 H CYS A 43 -0.971 -2.092 1.754 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.217 -1.232 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.508 -3.857 0.383 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.444 -3.635 -1.354 1.00 0.00 H new ATOM 417 N MET A 44 -3.000 -2.960 -1.860 1.00 0.00 N ATOM 418 CA MET A 44 -4.260 -3.570 -2.340 1.00 0.00 C ATOM 419 C MET A 44 -4.100 -4.410 -3.620 1.00 0.00 C ATOM 420 O MET A 44 -3.380 -4.050 -4.550 1.00 0.00 O ATOM 421 CB MET A 44 -5.400 -2.550 -2.470 1.00 0.00 C ATOM 422 CG MET A 44 -4.990 -1.210 -3.090 1.00 0.00 C ATOM 423 SD MET A 44 -6.420 -0.130 -3.440 1.00 0.00 S ATOM 424 CE MET A 44 -6.860 -0.770 -5.050 1.00 0.00 C ATOM 0 H MET A 44 -2.323 -2.783 -2.602 1.00 0.00 H new ATOM 0 HA MET A 44 -4.542 -4.273 -1.556 1.00 0.00 H new ATOM 0 HB2 MET A 44 -6.194 -2.988 -3.075 1.00 0.00 H new ATOM 0 HB3 MET A 44 -5.819 -2.365 -1.481 1.00 0.00 H new ATOM 0 HG2 MET A 44 -4.308 -0.695 -2.414 1.00 0.00 H new ATOM 0 HG3 MET A 44 -4.444 -1.394 -4.015 1.00 0.00 H new ATOM 0 HE1 MET A 44 -7.725 -0.228 -5.433 1.00 0.00 H new ATOM 0 HE2 MET A 44 -6.020 -0.644 -5.734 1.00 0.00 H new ATOM 0 HE3 MET A 44 -7.104 -1.829 -4.966 1.00 0.00 H new ATOM 426 N ARG A 45 -4.730 -5.580 -3.550 1.00 0.00 N ATOM 427 CA ARG A 45 -4.770 -6.560 -4.650 1.00 0.00 C ATOM 428 C ARG A 45 -6.030 -7.440 -4.570 1.00 0.00 C ATOM 429 O ARG A 45 -6.660 -7.570 -3.520 1.00 0.00 O ATOM 430 CB ARG A 45 -3.530 -7.470 -4.680 1.00 0.00 C ATOM 431 CG ARG A 45 -3.440 -8.510 -3.560 1.00 0.00 C ATOM 432 CD ARG A 45 -2.370 -9.550 -3.890 1.00 0.00 C ATOM 433 NE ARG A 45 -2.380 -10.600 -2.870 1.00 0.00 N ATOM 434 CZ ARG A 45 -1.320 -11.330 -2.490 1.00 0.00 C ATOM 435 NH1 ARG A 45 -0.100 -11.100 -2.950 1.00 0.00 N ATOM 436 NH2 ARG A 45 -1.460 -12.280 -1.570 1.00 0.00 N ATOM 0 H ARG A 45 -5.236 -5.885 -2.719 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.787 -5.973 -5.568 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.508 -7.991 -5.637 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.640 -6.842 -4.639 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.202 -8.019 -2.616 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.405 -8.999 -3.430 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.558 -9.981 -4.873 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.389 -9.077 -3.931 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.269 -10.793 -2.409 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.060 -10.345 -3.618 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.680 -11.677 -2.637 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.374 -12.455 -1.152 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.653 -12.834 -1.282 1.00 0.00 H new ATOM 443 N ARG A 46 -6.290 -8.090 -5.700 1.00 0.00 N ATOM 444 CA ARG A 46 -7.300 -9.160 -5.830 1.00 0.00 C ATOM 445 C ARG A 46 -7.090 -10.230 -4.740 1.00 0.00 C ATOM 446 O ARG A 46 -5.960 -10.620 -4.440 1.00 0.00 O ATOM 447 CB ARG A 46 -7.130 -9.820 -7.200 1.00 0.00 C ATOM 448 CG ARG A 46 -8.450 -10.410 -7.700 1.00 0.00 C ATOM 449 CD ARG A 46 -9.420 -9.280 -8.050 1.00 0.00 C ATOM 450 NE ARG A 46 -10.770 -9.810 -8.330 1.00 0.00 N ATOM 451 CZ ARG A 46 -11.910 -9.360 -7.780 1.00 0.00 C ATOM 452 NH1 ARG A 46 -11.910 -8.410 -6.860 1.00 0.00 N ATOM 453 NH2 ARG A 46 -13.080 -9.860 -8.150 1.00 0.00 N ATOM 0 H ARG A 46 -5.801 -7.892 -6.573 1.00 0.00 H new ATOM 0 HA ARG A 46 -8.296 -8.731 -5.723 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.763 -9.086 -7.917 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.378 -10.607 -7.136 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -8.272 -11.034 -8.576 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -8.886 -11.052 -6.934 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -9.468 -8.569 -7.225 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -9.051 -8.736 -8.919 1.00 0.00 H new ATOM 0 HE ARG A 46 -10.843 -10.580 -8.995 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -11.029 -8.000 -6.551 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -12.791 -8.088 -6.460 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -13.120 -10.593 -8.858 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -13.940 -9.512 -7.727 1.00 0.00 H new ATOM 460 N CYS A 47 -8.190 -10.540 -4.070 1.00 0.00 N ATOM 461 CA CYS A 47 -8.190 -11.480 -2.940 1.00 0.00 C ATOM 462 C CYS A 47 -9.350 -12.500 -2.980 1.00 0.00 C ATOM 463 O CYS A 47 -9.130 -13.630 -2.500 1.00 0.00 O ATOM 464 CB CYS A 47 -8.270 -10.630 -1.680 1.00 0.00 C ATOM 465 SG CYS A 47 -7.220 -11.230 -0.310 1.00 0.00 S ATOM 466 OXT CYS A 47 -10.440 -12.110 -3.450 1.00 0.00 O ATOM 0 H CYS A 47 -9.108 -10.153 -4.287 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.285 -12.086 -2.977 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.981 -9.608 -1.925 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.306 -10.596 -1.342 1.00 0.00 H new