USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 98 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 16 SER OG : rot -97:sc= 1.06 USER MOD Set 1.2: A 19 ASN : amide:sc= 0.877 X(o=1.9,f=2.1) USER MOD Single : A 1 LYS N :NH3+ -128:sc= -0.0184 (180deg=-1.67!) USER MOD Single : A 1 LYS NZ :NH3+ -117:sc= -0.0625 (180deg=-0.707) USER MOD Single : A 7 SER OG : rot 134:sc= -0.335 USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= -0.0662 (180deg=-0.505) USER MOD Single : A 15 MET CE :methyl 147:sc= -0.0698 (180deg=-1.85!) USER MOD Single : A 17 ASN : amide:sc= 0.122 K(o=0.12,f=-2.4) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0504 X(o=-0.05,f=0) USER MOD Single : A 33 ASN :FLIP amide:sc= -0.381 F(o=-5.9!,f=-0.38) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.050 4.420 10.830 1.00 0.00 N ATOM 2 CA LYS A 1 11.590 4.510 10.660 1.00 0.00 C ATOM 3 C LYS A 1 10.940 4.000 9.390 1.00 0.00 C ATOM 4 O LYS A 1 11.430 4.130 8.280 1.00 0.00 O ATOM 5 CB LYS A 1 11.020 5.830 11.180 1.00 0.00 C ATOM 6 CG LYS A 1 10.370 5.570 12.550 1.00 0.00 C ATOM 7 CD LYS A 1 11.170 4.620 13.470 1.00 0.00 C ATOM 8 CE LYS A 1 12.480 5.230 13.980 1.00 0.00 C ATOM 9 NZ LYS A 1 11.980 6.160 14.980 1.00 0.00 N ATOM 0 H1 LYS A 1 13.266 3.957 11.736 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.457 3.864 10.051 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.460 5.376 10.823 1.00 0.00 H new ATOM 0 HA LYS A 1 11.263 3.707 11.320 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.810 6.575 11.270 1.00 0.00 H new ATOM 0 HB3 LYS A 1 10.285 6.228 10.480 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.237 6.523 13.061 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.376 5.151 12.393 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.550 4.344 14.323 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.392 3.701 12.927 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.145 4.480 14.409 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.036 5.734 13.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.223 7.132 14.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.947 6.069 15.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.412 5.945 15.901 1.00 0.00 H new ATOM 16 N ILE A 2 10.050 3.100 9.740 1.00 0.00 N ATOM 17 CA ILE A 2 9.230 2.400 8.750 1.00 0.00 C ATOM 18 C ILE A 2 7.840 3.020 8.830 1.00 0.00 C ATOM 19 O ILE A 2 7.260 3.220 9.890 1.00 0.00 O ATOM 20 CB ILE A 2 9.220 0.880 8.980 1.00 0.00 C ATOM 21 CG1 ILE A 2 10.610 0.270 9.250 1.00 0.00 C ATOM 22 CG2 ILE A 2 8.520 0.190 7.800 1.00 0.00 C ATOM 23 CD1 ILE A 2 11.730 0.600 8.240 1.00 0.00 C ATOM 0 H ILE A 2 9.867 2.827 10.706 1.00 0.00 H new ATOM 0 HA ILE A 2 9.639 2.518 7.747 1.00 0.00 H new ATOM 0 HB ILE A 2 8.661 0.702 9.899 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.937 0.597 10.237 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.501 -0.814 9.293 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.512 -0.888 7.961 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.495 0.553 7.722 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.055 0.415 6.877 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.653 0.109 8.547 1.00 0.00 H new ATOM 0 HD12 ILE A 2 11.443 0.246 7.250 1.00 0.00 H new ATOM 0 HD13 ILE A 2 11.885 1.678 8.209 1.00 0.00 H new ATOM 25 N CYS A 3 7.560 3.610 7.680 1.00 0.00 N ATOM 26 CA CYS A 3 6.250 4.210 7.400 1.00 0.00 C ATOM 27 C CYS A 3 5.390 3.210 6.620 1.00 0.00 C ATOM 28 O CYS A 3 5.850 2.620 5.650 1.00 0.00 O ATOM 29 CB CYS A 3 6.430 5.520 6.640 1.00 0.00 C ATOM 30 SG CYS A 3 6.580 6.930 7.790 1.00 0.00 S ATOM 0 H CYS A 3 8.226 3.691 6.912 1.00 0.00 H new ATOM 0 HA CYS A 3 5.737 4.441 8.333 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.320 5.461 6.013 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.581 5.678 5.975 1.00 0.00 H new ATOM 32 N ARG A 4 4.400 2.780 7.380 1.00 0.00 N ATOM 33 CA ARG A 4 3.400 1.800 6.940 1.00 0.00 C ATOM 34 C ARG A 4 1.980 2.370 6.960 1.00 0.00 C ATOM 35 O ARG A 4 1.160 2.070 7.830 1.00 0.00 O ATOM 36 CB ARG A 4 3.540 0.560 7.830 1.00 0.00 C ATOM 37 CG ARG A 4 4.390 -0.500 7.150 1.00 0.00 C ATOM 38 CD ARG A 4 3.630 -1.080 5.950 1.00 0.00 C ATOM 39 NE ARG A 4 4.380 -2.250 5.480 1.00 0.00 N ATOM 40 CZ ARG A 4 4.050 -3.520 5.720 1.00 0.00 C ATOM 41 NH1 ARG A 4 3.090 -3.870 6.560 1.00 0.00 N ATOM 42 NH2 ARG A 4 4.820 -4.470 5.210 1.00 0.00 N ATOM 0 H ARG A 4 4.258 3.102 8.337 1.00 0.00 H new ATOM 0 HA ARG A 4 3.581 1.531 5.899 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.992 0.839 8.782 1.00 0.00 H new ATOM 0 HB3 ARG A 4 2.553 0.154 8.053 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.334 -0.066 6.820 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.633 -1.293 7.857 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.617 -1.363 6.237 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.540 -0.338 5.157 1.00 0.00 H new ATOM 0 HE ARG A 4 5.219 -2.079 4.926 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.563 -3.154 7.059 1.00 0.00 H new ATOM 0 HH12 ARG A 4 2.877 -4.856 6.708 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.637 -4.220 4.653 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.596 -5.451 5.375 1.00 0.00 H new ATOM 49 N ARG A 5 1.730 3.230 5.980 1.00 0.00 N ATOM 50 CA ARG A 5 0.430 3.920 5.860 1.00 0.00 C ATOM 51 C ARG A 5 -0.420 3.420 4.690 1.00 0.00 C ATOM 52 O ARG A 5 0.100 2.900 3.700 1.00 0.00 O ATOM 53 CB ARG A 5 0.610 5.430 5.780 1.00 0.00 C ATOM 54 CG ARG A 5 0.890 5.980 7.180 1.00 0.00 C ATOM 55 CD ARG A 5 1.090 7.490 7.150 1.00 0.00 C ATOM 56 NE ARG A 5 1.310 7.930 8.540 1.00 0.00 N ATOM 57 CZ ARG A 5 0.670 8.910 9.180 1.00 0.00 C ATOM 58 NH1 ARG A 5 -0.490 9.380 8.730 1.00 0.00 N ATOM 59 NH2 ARG A 5 1.030 9.250 10.410 1.00 0.00 N ATOM 0 H ARG A 5 2.403 3.473 5.253 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.118 3.676 6.770 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.433 5.675 5.109 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -0.286 5.893 5.367 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.060 5.734 7.843 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.779 5.501 7.590 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.943 7.752 6.524 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.217 7.985 6.724 1.00 0.00 H new ATOM 0 HE ARG A 5 2.027 7.433 9.068 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.904 8.991 7.883 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.966 10.130 9.232 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.799 8.762 10.870 1.00 0.00 H new ATOM 0 HH22 ARG A 5 0.538 10.000 10.896 1.00 0.00 H new ATOM 66 N ARG A 6 -1.720 3.600 4.850 1.00 0.00 N ATOM 67 CA ARG A 6 -2.680 3.130 3.830 1.00 0.00 C ATOM 68 C ARG A 6 -2.960 4.140 2.720 1.00 0.00 C ATOM 69 O ARG A 6 -3.130 5.340 2.940 1.00 0.00 O ATOM 70 CB ARG A 6 -3.980 2.600 4.420 1.00 0.00 C ATOM 71 CG ARG A 6 -4.740 3.530 5.370 1.00 0.00 C ATOM 72 CD ARG A 6 -5.990 2.820 5.900 1.00 0.00 C ATOM 73 NE ARG A 6 -5.590 1.540 6.510 1.00 0.00 N ATOM 74 CZ ARG A 6 -5.800 1.180 7.770 1.00 0.00 C ATOM 75 NH1 ARG A 6 -5.690 2.090 8.720 1.00 0.00 N ATOM 76 NH2 ARG A 6 -5.530 -0.060 8.170 1.00 0.00 N ATOM 0 H ARG A 6 -2.143 4.058 5.657 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.165 2.290 3.364 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.645 2.340 3.596 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.758 1.677 4.955 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.097 3.822 6.200 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.023 4.445 4.849 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.496 3.446 6.635 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.697 2.646 5.089 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.108 0.870 5.910 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.447 3.051 8.480 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.848 1.832 9.694 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.159 -0.740 7.507 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.694 -0.330 9.140 1.00 0.00 H new ATOM 83 N SER A 7 -2.980 3.550 1.520 1.00 0.00 N ATOM 84 CA SER A 7 -3.250 4.240 0.250 1.00 0.00 C ATOM 85 C SER A 7 -4.550 5.050 0.190 1.00 0.00 C ATOM 86 O SER A 7 -5.650 4.530 -0.010 1.00 0.00 O ATOM 87 CB SER A 7 -3.270 3.240 -0.910 1.00 0.00 C ATOM 88 OG SER A 7 -1.940 2.970 -1.340 1.00 0.00 O ATOM 0 H SER A 7 -2.804 2.552 1.400 1.00 0.00 H new ATOM 0 HA SER A 7 -2.433 4.956 0.169 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.755 2.316 -0.596 1.00 0.00 H new ATOM 0 HB3 SER A 7 -3.855 3.642 -1.738 1.00 0.00 H new ATOM 0 HG SER A 7 -1.821 2.003 -1.448 1.00 0.00 H new ATOM 91 N ALA A 8 -4.360 6.350 0.350 1.00 0.00 N ATOM 92 CA ALA A 8 -5.390 7.360 0.050 1.00 0.00 C ATOM 93 C ALA A 8 -5.350 7.710 -1.450 1.00 0.00 C ATOM 94 O ALA A 8 -4.590 8.550 -1.930 1.00 0.00 O ATOM 95 CB ALA A 8 -5.170 8.590 0.930 1.00 0.00 C ATOM 0 H ALA A 8 -3.485 6.747 0.693 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.381 6.965 0.271 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.932 9.337 0.708 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.238 8.303 1.979 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.183 9.008 0.731 1.00 0.00 H new ATOM 97 N GLY A 9 -6.190 6.980 -2.180 1.00 0.00 N ATOM 98 CA GLY A 9 -6.270 7.020 -3.650 1.00 0.00 C ATOM 99 C GLY A 9 -6.830 5.690 -4.180 1.00 0.00 C ATOM 100 O GLY A 9 -7.850 5.670 -4.870 1.00 0.00 O ATOM 0 H GLY A 9 -6.852 6.327 -1.762 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.909 7.845 -3.966 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.282 7.202 -4.072 1.00 0.00 H new ATOM 102 N PHE A 10 -6.250 4.610 -3.680 1.00 0.00 N ATOM 103 CA PHE A 10 -6.660 3.240 -4.040 1.00 0.00 C ATOM 104 C PHE A 10 -7.930 2.810 -3.290 1.00 0.00 C ATOM 105 O PHE A 10 -7.920 2.320 -2.160 1.00 0.00 O ATOM 106 CB PHE A 10 -5.500 2.260 -3.810 1.00 0.00 C ATOM 107 CG PHE A 10 -5.580 0.980 -4.650 1.00 0.00 C ATOM 108 CD1 PHE A 10 -6.610 0.750 -5.600 1.00 0.00 C ATOM 109 CD2 PHE A 10 -4.490 0.090 -4.560 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.550 -0.360 -6.460 1.00 0.00 C ATOM 111 CE2 PHE A 10 -4.420 -1.020 -5.420 1.00 0.00 C ATOM 112 CZ PHE A 10 -5.450 -1.240 -6.370 1.00 0.00 C ATOM 0 H PHE A 10 -5.480 4.647 -3.012 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.909 3.227 -5.101 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.561 2.768 -4.031 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.474 1.987 -2.755 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.445 1.432 -5.662 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.711 0.261 -3.832 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -7.335 -0.537 -7.180 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.585 -1.702 -5.358 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.392 -2.091 -7.032 1.00 0.00 H new ATOM 114 N LYS A 11 -9.030 3.110 -3.960 1.00 0.00 N ATOM 115 CA LYS A 11 -10.390 2.820 -3.490 1.00 0.00 C ATOM 116 C LYS A 11 -10.830 1.400 -3.890 1.00 0.00 C ATOM 117 O LYS A 11 -10.990 1.090 -5.070 1.00 0.00 O ATOM 118 CB LYS A 11 -11.290 3.890 -4.110 1.00 0.00 C ATOM 119 CG LYS A 11 -12.730 3.830 -3.630 1.00 0.00 C ATOM 120 CD LYS A 11 -13.520 4.920 -4.360 1.00 0.00 C ATOM 121 CE LYS A 11 -14.970 5.000 -3.870 1.00 0.00 C ATOM 122 NZ LYS A 11 -14.970 5.360 -2.450 1.00 0.00 N ATOM 0 H LYS A 11 -9.010 3.573 -4.869 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.448 2.848 -2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.881 4.874 -3.881 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.273 3.783 -5.195 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.158 2.849 -3.833 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -12.779 3.982 -2.552 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.033 5.883 -4.211 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.509 4.720 -5.431 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.523 5.741 -4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.471 4.043 -4.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -15.901 5.744 -2.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.771 4.515 -1.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -14.238 6.077 -2.274 1.00 0.00 H new ATOM 127 N GLY A 12 -10.750 0.520 -2.890 1.00 0.00 N ATOM 128 CA GLY A 12 -11.340 -0.830 -2.960 1.00 0.00 C ATOM 129 C GLY A 12 -10.340 -2.000 -2.950 1.00 0.00 C ATOM 130 O GLY A 12 -9.270 -1.880 -2.340 1.00 0.00 O ATOM 0 H GLY A 12 -10.277 0.717 -2.008 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -12.021 -0.952 -2.118 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -11.940 -0.897 -3.868 1.00 0.00 H new ATOM 132 N PRO A 13 -10.740 -3.160 -3.500 1.00 0.00 N ATOM 133 CA PRO A 13 -9.920 -4.400 -3.480 1.00 0.00 C ATOM 134 C PRO A 13 -8.620 -4.310 -4.300 1.00 0.00 C ATOM 135 O PRO A 13 -8.640 -4.340 -5.530 1.00 0.00 O ATOM 136 CB PRO A 13 -10.850 -5.500 -4.000 1.00 0.00 C ATOM 137 CG PRO A 13 -12.240 -4.980 -3.680 1.00 0.00 C ATOM 138 CD PRO A 13 -12.110 -3.480 -3.960 1.00 0.00 C ATOM 0 HA PRO A 13 -9.561 -4.599 -2.470 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.720 -5.661 -5.070 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.656 -6.453 -3.508 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.001 -5.445 -4.307 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.517 -5.176 -2.644 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.240 -3.257 -5.019 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -12.860 -2.904 -3.418 1.00 0.00 H new ATOM 139 N CYS A 14 -7.510 -4.210 -3.570 1.00 0.00 N ATOM 140 CA CYS A 14 -6.150 -4.220 -4.170 1.00 0.00 C ATOM 141 C CYS A 14 -5.750 -5.540 -4.840 1.00 0.00 C ATOM 142 O CYS A 14 -4.870 -5.560 -5.710 1.00 0.00 O ATOM 143 CB CYS A 14 -5.080 -3.750 -3.180 1.00 0.00 C ATOM 144 SG CYS A 14 -5.050 -4.510 -1.510 1.00 0.00 S ATOM 0 H CYS A 14 -7.513 -4.120 -2.554 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.209 -3.495 -4.982 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.106 -3.916 -3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.193 -2.673 -3.054 1.00 0.00 H new ATOM 146 N MET A 15 -6.280 -6.640 -4.300 1.00 0.00 N ATOM 147 CA MET A 15 -6.210 -8.040 -4.770 1.00 0.00 C ATOM 148 C MET A 15 -4.860 -8.750 -4.810 1.00 0.00 C ATOM 149 O MET A 15 -4.770 -9.950 -4.550 1.00 0.00 O ATOM 150 CB MET A 15 -7.030 -8.300 -6.040 1.00 0.00 C ATOM 151 CG MET A 15 -8.500 -8.460 -5.640 1.00 0.00 C ATOM 152 SD MET A 15 -8.740 -9.760 -4.370 1.00 0.00 S ATOM 153 CE MET A 15 -10.270 -9.210 -3.640 1.00 0.00 C ATOM 0 H MET A 15 -6.823 -6.574 -3.439 1.00 0.00 H new ATOM 0 HA MET A 15 -6.688 -8.533 -3.923 1.00 0.00 H new ATOM 0 HB2 MET A 15 -6.915 -7.474 -6.742 1.00 0.00 H new ATOM 0 HB3 MET A 15 -6.674 -9.198 -6.544 1.00 0.00 H new ATOM 0 HG2 MET A 15 -8.876 -7.510 -5.260 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.090 -8.705 -6.523 1.00 0.00 H new ATOM 0 HE1 MET A 15 -10.850 -10.074 -3.317 1.00 0.00 H new ATOM 0 HE2 MET A 15 -10.055 -8.575 -2.780 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.841 -8.644 -4.376 1.00 0.00 H new ATOM 155 N SER A 16 -3.820 -7.990 -5.100 1.00 0.00 N ATOM 156 CA SER A 16 -2.430 -8.480 -5.110 1.00 0.00 C ATOM 157 C SER A 16 -1.480 -7.370 -4.630 1.00 0.00 C ATOM 158 O SER A 16 -1.720 -6.180 -4.810 1.00 0.00 O ATOM 159 CB SER A 16 -2.010 -8.990 -6.490 1.00 0.00 C ATOM 160 OG SER A 16 -1.370 -7.990 -7.300 1.00 0.00 O ATOM 0 H SER A 16 -3.904 -7.002 -5.340 1.00 0.00 H new ATOM 0 HA SER A 16 -2.370 -9.326 -4.426 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.332 -9.834 -6.366 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.890 -9.362 -7.014 1.00 0.00 H new ATOM 0 HG SER A 16 -2.027 -7.594 -7.910 1.00 0.00 H new ATOM 163 N ASN A 17 -0.480 -7.830 -3.890 1.00 0.00 N ATOM 164 CA ASN A 17 0.670 -7.020 -3.460 1.00 0.00 C ATOM 165 C ASN A 17 1.240 -6.090 -4.540 1.00 0.00 C ATOM 166 O ASN A 17 1.300 -4.880 -4.340 1.00 0.00 O ATOM 167 CB ASN A 17 1.780 -7.930 -2.940 1.00 0.00 C ATOM 168 CG ASN A 17 1.370 -8.690 -1.670 1.00 0.00 C ATOM 169 OD1 ASN A 17 0.330 -8.470 -1.070 1.00 0.00 O ATOM 170 ND2 ASN A 17 2.190 -9.640 -1.270 1.00 0.00 N ATOM 0 H ASN A 17 -0.437 -8.795 -3.561 1.00 0.00 H new ATOM 0 HA ASN A 17 0.289 -6.370 -2.672 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.052 -8.646 -3.716 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.668 -7.333 -2.732 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.959 -10.202 -0.450 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.056 -9.814 -1.780 1.00 0.00 H new ATOM 174 N LYS A 18 1.350 -6.640 -5.750 1.00 0.00 N ATOM 175 CA LYS A 18 1.930 -5.950 -6.910 1.00 0.00 C ATOM 176 C LYS A 18 1.100 -4.720 -7.330 1.00 0.00 C ATOM 177 O LYS A 18 1.630 -3.610 -7.430 1.00 0.00 O ATOM 178 CB LYS A 18 2.090 -6.980 -8.040 1.00 0.00 C ATOM 179 CG LYS A 18 2.750 -6.420 -9.300 1.00 0.00 C ATOM 180 CD LYS A 18 4.200 -5.980 -9.070 1.00 0.00 C ATOM 181 CE LYS A 18 4.630 -5.040 -10.190 1.00 0.00 C ATOM 182 NZ LYS A 18 6.010 -4.590 -9.950 1.00 0.00 N ATOM 0 H LYS A 18 1.036 -7.588 -5.958 1.00 0.00 H new ATOM 0 HA LYS A 18 2.909 -5.546 -6.653 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.683 -7.818 -7.673 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.108 -7.374 -8.301 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.726 -7.177 -10.084 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.171 -5.570 -9.660 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.291 -5.480 -8.106 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.855 -6.851 -9.040 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.564 -5.549 -11.152 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.959 -4.182 -10.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.304 -3.949 -10.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.059 -4.089 -9.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.645 -5.414 -9.926 1.00 0.00 H new ATOM 187 N ASN A 19 -0.210 -4.920 -7.410 1.00 0.00 N ATOM 188 CA ASN A 19 -1.190 -3.840 -7.680 1.00 0.00 C ATOM 189 C ASN A 19 -1.140 -2.690 -6.670 1.00 0.00 C ATOM 190 O ASN A 19 -0.970 -1.530 -7.050 1.00 0.00 O ATOM 191 CB ASN A 19 -2.600 -4.450 -7.720 1.00 0.00 C ATOM 192 CG ASN A 19 -2.840 -5.200 -9.030 1.00 0.00 C ATOM 193 OD1 ASN A 19 -2.550 -6.380 -9.190 1.00 0.00 O ATOM 194 ND2 ASN A 19 -3.340 -4.480 -10.010 1.00 0.00 N ATOM 0 H ASN A 19 -0.639 -5.838 -7.291 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.926 -3.399 -8.641 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.728 -5.131 -6.879 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.344 -3.661 -7.608 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.494 -4.902 -10.926 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.574 -3.500 -9.854 1.00 0.00 H new ATOM 198 N CYS A 20 -1.120 -3.050 -5.380 1.00 0.00 N ATOM 199 CA CYS A 20 -0.930 -2.110 -4.260 1.00 0.00 C ATOM 200 C CYS A 20 0.380 -1.310 -4.390 1.00 0.00 C ATOM 201 O CYS A 20 0.360 -0.090 -4.570 1.00 0.00 O ATOM 202 CB CYS A 20 -0.990 -2.900 -2.950 1.00 0.00 C ATOM 203 SG CYS A 20 -0.670 -1.920 -1.440 1.00 0.00 S ATOM 0 H CYS A 20 -1.237 -4.017 -5.077 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.728 -1.368 -4.274 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.975 -3.359 -2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.264 -3.711 -2.999 1.00 0.00 H new ATOM 205 N ALA A 21 1.480 -2.060 -4.510 1.00 0.00 N ATOM 206 CA ALA A 21 2.850 -1.540 -4.670 1.00 0.00 C ATOM 207 C ALA A 21 3.040 -0.560 -5.840 1.00 0.00 C ATOM 208 O ALA A 21 3.720 0.460 -5.690 1.00 0.00 O ATOM 209 CB ALA A 21 3.810 -2.730 -4.820 1.00 0.00 C ATOM 0 H ALA A 21 1.445 -3.079 -4.499 1.00 0.00 H new ATOM 0 HA ALA A 21 3.066 -0.955 -3.776 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.829 -2.362 -4.940 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.753 -3.358 -3.931 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.530 -3.315 -5.696 1.00 0.00 H new ATOM 211 N GLN A 22 2.360 -0.820 -6.950 1.00 0.00 N ATOM 212 CA GLN A 22 2.430 0.030 -8.150 1.00 0.00 C ATOM 213 C GLN A 22 1.840 1.440 -7.930 1.00 0.00 C ATOM 214 O GLN A 22 2.520 2.440 -8.170 1.00 0.00 O ATOM 215 CB GLN A 22 1.710 -0.710 -9.280 1.00 0.00 C ATOM 216 CG GLN A 22 2.000 -0.080 -10.650 1.00 0.00 C ATOM 217 CD GLN A 22 1.220 -0.840 -11.720 1.00 0.00 C ATOM 218 OE1 GLN A 22 1.880 -1.620 -12.450 1.00 0.00 O ATOM 219 NE2 GLN A 22 -0.010 -0.620 -11.780 1.00 0.00 N ATOM 0 H GLN A 22 1.742 -1.625 -7.052 1.00 0.00 H new ATOM 0 HA GLN A 22 3.476 0.202 -8.405 1.00 0.00 H new ATOM 0 HB2 GLN A 22 2.022 -1.754 -9.287 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.636 -0.699 -9.095 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.712 0.971 -10.650 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.068 -0.118 -10.864 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.443 0.038 -11.132 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.580 -1.099 -12.477 1.00 0.00 H new ATOM 221 N VAL A 23 0.650 1.490 -7.330 1.00 0.00 N ATOM 222 CA VAL A 23 -0.040 2.750 -6.980 1.00 0.00 C ATOM 223 C VAL A 23 0.780 3.540 -5.950 1.00 0.00 C ATOM 224 O VAL A 23 0.920 4.750 -6.040 1.00 0.00 O ATOM 225 CB VAL A 23 -1.470 2.470 -6.460 1.00 0.00 C ATOM 226 CG1 VAL A 23 -2.210 3.740 -6.020 1.00 0.00 C ATOM 227 CG2 VAL A 23 -2.310 1.780 -7.530 1.00 0.00 C ATOM 0 H VAL A 23 0.127 0.655 -7.068 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.129 3.357 -7.881 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.344 1.825 -5.590 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.207 3.476 -5.666 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.656 4.224 -5.216 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.294 4.423 -6.865 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.311 1.593 -7.142 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -2.375 2.420 -8.410 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.844 0.833 -7.804 1.00 0.00 H new ATOM 229 N CYS A 24 1.330 2.800 -4.990 1.00 0.00 N ATOM 230 CA CYS A 24 2.180 3.380 -3.940 1.00 0.00 C ATOM 231 C CYS A 24 3.500 3.990 -4.420 1.00 0.00 C ATOM 232 O CYS A 24 3.820 5.110 -4.030 1.00 0.00 O ATOM 233 CB CYS A 24 2.360 2.350 -2.830 1.00 0.00 C ATOM 234 SG CYS A 24 0.800 2.370 -1.900 1.00 0.00 S ATOM 0 H CYS A 24 1.204 1.791 -4.913 1.00 0.00 H new ATOM 0 HA CYS A 24 1.657 4.253 -3.550 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.561 1.360 -3.240 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.203 2.606 -2.189 1.00 0.00 H new ATOM 236 N GLN A 25 4.110 3.360 -5.420 1.00 0.00 N ATOM 237 CA GLN A 25 5.290 3.940 -6.110 1.00 0.00 C ATOM 238 C GLN A 25 4.990 5.260 -6.830 1.00 0.00 C ATOM 239 O GLN A 25 5.750 6.210 -6.730 1.00 0.00 O ATOM 240 CB GLN A 25 5.950 2.910 -7.020 1.00 0.00 C ATOM 241 CG GLN A 25 6.710 1.890 -6.150 1.00 0.00 C ATOM 242 CD GLN A 25 7.570 0.960 -6.990 1.00 0.00 C ATOM 243 OE1 GLN A 25 7.240 -0.240 -7.030 1.00 0.00 O ATOM 244 NE2 GLN A 25 8.550 1.470 -7.590 1.00 0.00 N ATOM 0 H GLN A 25 3.819 2.451 -5.780 1.00 0.00 H new ATOM 0 HA GLN A 25 6.009 4.205 -5.334 1.00 0.00 H new ATOM 0 HB2 GLN A 25 5.197 2.403 -7.624 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.635 3.401 -7.711 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.339 2.420 -5.435 1.00 0.00 H new ATOM 0 HG3 GLN A 25 5.997 1.302 -5.572 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.742 2.467 -7.497 1.00 0.00 H new ATOM 0 HE22 GLN A 25 9.153 0.886 -8.170 1.00 0.00 H new ATOM 246 N GLN A 26 3.790 5.340 -7.400 1.00 0.00 N ATOM 247 CA GLN A 26 3.210 6.600 -7.930 1.00 0.00 C ATOM 248 C GLN A 26 2.980 7.630 -6.800 1.00 0.00 C ATOM 249 O GLN A 26 3.370 8.790 -6.920 1.00 0.00 O ATOM 250 CB GLN A 26 1.890 6.220 -8.600 1.00 0.00 C ATOM 251 CG GLN A 26 1.140 7.400 -9.240 1.00 0.00 C ATOM 252 CD GLN A 26 -0.360 7.130 -9.310 1.00 0.00 C ATOM 253 OE1 GLN A 26 -1.110 8.070 -8.950 1.00 0.00 O ATOM 254 NE2 GLN A 26 -0.750 6.020 -9.720 1.00 0.00 N ATOM 0 H GLN A 26 3.177 4.533 -7.514 1.00 0.00 H new ATOM 0 HA GLN A 26 3.890 7.071 -8.640 1.00 0.00 H new ATOM 0 HB2 GLN A 26 2.088 5.472 -9.368 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.242 5.752 -7.859 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.322 8.306 -8.662 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.527 7.579 -10.243 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.071 5.310 -9.993 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.749 5.821 -9.782 1.00 0.00 H new ATOM 256 N GLU A 27 2.430 7.150 -5.680 1.00 0.00 N ATOM 257 CA GLU A 27 1.980 7.980 -4.550 1.00 0.00 C ATOM 258 C GLU A 27 3.060 8.270 -3.470 1.00 0.00 C ATOM 259 O GLU A 27 2.740 8.650 -2.350 1.00 0.00 O ATOM 260 CB GLU A 27 0.740 7.260 -3.990 1.00 0.00 C ATOM 261 CG GLU A 27 -0.340 8.270 -3.610 1.00 0.00 C ATOM 262 CD GLU A 27 -1.750 7.770 -3.960 1.00 0.00 C ATOM 263 OE1 GLU A 27 -2.220 6.730 -3.550 1.00 0.00 O ATOM 264 OE2 GLU A 27 -2.410 8.520 -4.820 1.00 0.00 O ATOM 0 H GLU A 27 2.281 6.153 -5.527 1.00 0.00 H new ATOM 0 HA GLU A 27 1.748 8.987 -4.897 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.350 6.564 -4.733 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.018 6.671 -3.116 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.284 8.475 -2.541 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.152 9.212 -4.125 1.00 0.00 H new ATOM 266 N GLY A 28 4.330 8.100 -3.850 1.00 0.00 N ATOM 267 CA GLY A 28 5.510 8.500 -3.050 1.00 0.00 C ATOM 268 C GLY A 28 6.060 7.470 -2.050 1.00 0.00 C ATOM 269 O GLY A 28 6.990 7.770 -1.310 1.00 0.00 O ATOM 0 H GLY A 28 4.580 7.672 -4.741 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.312 8.764 -3.739 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.254 9.404 -2.498 1.00 0.00 H new ATOM 271 N TRP A 29 5.570 6.240 -2.140 1.00 0.00 N ATOM 272 CA TRP A 29 5.980 5.110 -1.270 1.00 0.00 C ATOM 273 C TRP A 29 6.910 4.170 -2.040 1.00 0.00 C ATOM 274 O TRP A 29 6.670 3.810 -3.190 1.00 0.00 O ATOM 275 CB TRP A 29 4.760 4.310 -0.790 1.00 0.00 C ATOM 276 CG TRP A 29 3.710 5.140 -0.040 1.00 0.00 C ATOM 277 CD1 TRP A 29 2.840 5.960 -0.630 1.00 0.00 C ATOM 278 CD2 TRP A 29 3.760 5.500 1.300 1.00 0.00 C ATOM 279 NE1 TRP A 29 2.410 6.880 0.230 1.00 0.00 N ATOM 280 CE2 TRP A 29 2.960 6.650 1.430 1.00 0.00 C ATOM 281 CE3 TRP A 29 4.390 4.930 2.420 1.00 0.00 C ATOM 282 CZ2 TRP A 29 2.820 7.290 2.680 1.00 0.00 C ATOM 283 CZ3 TRP A 29 4.230 5.560 3.680 1.00 0.00 C ATOM 284 CH2 TRP A 29 3.470 6.740 3.800 1.00 0.00 C ATOM 0 H TRP A 29 4.863 5.980 -2.828 1.00 0.00 H new ATOM 0 HA TRP A 29 6.496 5.526 -0.405 1.00 0.00 H new ATOM 0 HB2 TRP A 29 4.286 3.842 -1.653 1.00 0.00 H new ATOM 0 HB3 TRP A 29 5.102 3.506 -0.139 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.528 5.888 -1.661 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.765 7.639 0.011 1.00 0.00 H new ATOM 0 HE3 TRP A 29 4.983 4.032 2.323 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 2.225 8.186 2.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 4.695 5.131 4.556 1.00 0.00 H new ATOM 0 HH2 TRP A 29 3.386 7.227 4.760 1.00 0.00 H new ATOM 287 N GLY A 30 7.880 3.650 -1.290 1.00 0.00 N ATOM 288 CA GLY A 30 8.920 2.710 -1.770 1.00 0.00 C ATOM 289 C GLY A 30 8.410 1.310 -2.160 1.00 0.00 C ATOM 290 O GLY A 30 9.140 0.530 -2.770 1.00 0.00 O ATOM 0 H GLY A 30 7.976 3.871 -0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.416 3.152 -2.634 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.675 2.600 -0.991 1.00 0.00 H new ATOM 292 N GLY A 31 7.190 0.980 -1.730 1.00 0.00 N ATOM 293 CA GLY A 31 6.530 -0.310 -2.000 1.00 0.00 C ATOM 294 C GLY A 31 5.180 -0.390 -1.280 1.00 0.00 C ATOM 295 O GLY A 31 4.740 0.590 -0.660 1.00 0.00 O ATOM 0 H GLY A 31 6.617 1.613 -1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.383 -0.431 -3.073 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.172 -1.128 -1.672 1.00 0.00 H new ATOM 297 N GLY A 32 4.610 -1.590 -1.270 1.00 0.00 N ATOM 298 CA GLY A 32 3.330 -1.830 -0.580 1.00 0.00 C ATOM 299 C GLY A 32 2.800 -3.260 -0.700 1.00 0.00 C ATOM 300 O GLY A 32 3.000 -3.940 -1.710 1.00 0.00 O ATOM 0 H GLY A 32 5.004 -2.413 -1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.451 -1.589 0.476 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.583 -1.145 -0.980 1.00 0.00 H new ATOM 302 N ASN A 33 2.050 -3.620 0.330 1.00 0.00 N ATOM 303 CA ASN A 33 1.350 -4.910 0.400 1.00 0.00 C ATOM 304 C ASN A 33 -0.160 -4.730 0.610 1.00 0.00 C ATOM 305 O ASN A 33 -0.640 -3.780 1.230 1.00 0.00 O ATOM 306 CB ASN A 33 1.890 -5.900 1.450 1.00 0.00 C ATOM 307 CG ASN A 33 2.970 -5.380 2.410 1.00 0.00 C ATOM 308 OD1 ASN A 33 2.580 -4.550 3.360 1.00 0.00 O flip ATOM 309 ND2 ASN A 33 4.140 -5.730 2.310 1.00 0.00 N flip ATOM 0 H ASN A 33 1.904 -3.029 1.148 1.00 0.00 H new ATOM 0 HA ASN A 33 1.548 -5.356 -0.575 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.049 -6.253 2.046 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.293 -6.765 0.924 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.419 -6.372 1.568 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.835 -5.379 2.969 1.00 0.00 H new ATOM 313 N CYS A 34 -0.850 -5.760 0.160 1.00 0.00 N ATOM 314 CA CYS A 34 -2.310 -5.840 0.110 1.00 0.00 C ATOM 315 C CYS A 34 -2.790 -6.700 1.290 1.00 0.00 C ATOM 316 O CYS A 34 -2.550 -7.910 1.370 1.00 0.00 O ATOM 317 CB CYS A 34 -2.620 -6.410 -1.270 1.00 0.00 C ATOM 318 SG CYS A 34 -4.370 -6.410 -1.770 1.00 0.00 S ATOM 0 H CYS A 34 -0.397 -6.601 -0.197 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.832 -4.890 0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.053 -5.843 -2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.254 -7.436 -1.306 1.00 0.00 H new ATOM 320 N ASP A 35 -3.350 -6.000 2.270 1.00 0.00 N ATOM 321 CA ASP A 35 -3.620 -6.470 3.640 1.00 0.00 C ATOM 322 C ASP A 35 -5.000 -7.130 3.830 1.00 0.00 C ATOM 323 O ASP A 35 -6.020 -6.720 3.260 1.00 0.00 O ATOM 324 CB ASP A 35 -3.410 -5.270 4.560 1.00 0.00 C ATOM 325 CG ASP A 35 -3.740 -5.520 6.040 1.00 0.00 C ATOM 326 OD1 ASP A 35 -2.910 -6.190 6.700 1.00 0.00 O ATOM 327 OD2 ASP A 35 -4.820 -5.070 6.460 1.00 0.00 O ATOM 0 H ASP A 35 -3.647 -5.034 2.131 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.933 -7.280 3.884 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.371 -4.951 4.484 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.024 -4.444 4.201 1.00 0.00 H new ATOM 329 N GLY A 36 -4.950 -8.210 4.610 1.00 0.00 N ATOM 330 CA GLY A 36 -6.130 -8.940 5.110 1.00 0.00 C ATOM 331 C GLY A 36 -6.760 -9.780 3.990 1.00 0.00 C ATOM 332 O GLY A 36 -6.020 -10.470 3.290 1.00 0.00 O ATOM 0 H GLY A 36 -4.069 -8.617 4.923 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -5.840 -9.587 5.938 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.864 -8.234 5.499 1.00 0.00 H new ATOM 334 N PRO A 37 -8.080 -9.670 3.770 1.00 0.00 N ATOM 335 CA PRO A 37 -8.740 -10.270 2.590 1.00 0.00 C ATOM 336 C PRO A 37 -8.500 -9.460 1.290 1.00 0.00 C ATOM 337 O PRO A 37 -9.400 -9.290 0.460 1.00 0.00 O ATOM 338 CB PRO A 37 -10.230 -10.310 2.940 1.00 0.00 C ATOM 339 CG PRO A 37 -10.290 -10.160 4.460 1.00 0.00 C ATOM 340 CD PRO A 37 -9.080 -9.280 4.780 1.00 0.00 C ATOM 0 HA PRO A 37 -8.332 -11.259 2.384 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -10.773 -9.506 2.443 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -10.685 -11.247 2.619 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -11.222 -9.694 4.781 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.228 -11.126 4.961 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.327 -8.221 4.709 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.715 -9.455 5.792 1.00 0.00 H new ATOM 341 N PHE A 38 -7.310 -8.880 1.160 1.00 0.00 N ATOM 342 CA PHE A 38 -6.840 -8.160 -0.050 1.00 0.00 C ATOM 343 C PHE A 38 -7.650 -6.930 -0.520 1.00 0.00 C ATOM 344 O PHE A 38 -7.710 -6.610 -1.710 1.00 0.00 O ATOM 345 CB PHE A 38 -6.610 -9.130 -1.220 1.00 0.00 C ATOM 346 CG PHE A 38 -5.590 -10.230 -0.930 1.00 0.00 C ATOM 347 CD1 PHE A 38 -4.230 -9.920 -0.700 1.00 0.00 C ATOM 348 CD2 PHE A 38 -6.040 -11.570 -0.920 1.00 0.00 C ATOM 349 CE1 PHE A 38 -3.310 -10.960 -0.440 1.00 0.00 C ATOM 350 CE2 PHE A 38 -5.130 -12.610 -0.660 1.00 0.00 C ATOM 351 CZ PHE A 38 -3.770 -12.300 -0.420 1.00 0.00 C ATOM 0 H PHE A 38 -6.616 -8.891 1.908 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.901 -7.724 0.290 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.560 -9.592 -1.486 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.278 -8.562 -2.089 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.896 -8.893 -0.723 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.079 -11.794 -1.111 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.269 -10.737 -0.259 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.466 -13.636 -0.644 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.071 -13.098 -0.218 1.00 0.00 H new ATOM 353 N ARG A 39 -8.220 -6.210 0.450 1.00 0.00 N ATOM 354 CA ARG A 39 -8.820 -4.890 0.160 1.00 0.00 C ATOM 355 C ARG A 39 -7.850 -3.740 0.470 1.00 0.00 C ATOM 356 O ARG A 39 -7.390 -3.070 -0.450 1.00 0.00 O ATOM 357 CB ARG A 39 -10.160 -4.620 0.860 1.00 0.00 C ATOM 358 CG ARG A 39 -11.210 -5.710 0.660 1.00 0.00 C ATOM 359 CD ARG A 39 -11.110 -6.790 1.750 1.00 0.00 C ATOM 360 NE ARG A 39 -11.560 -6.260 3.040 1.00 0.00 N ATOM 361 CZ ARG A 39 -10.820 -5.740 4.030 1.00 0.00 C ATOM 362 NH1 ARG A 39 -9.500 -5.790 4.080 1.00 0.00 N ATOM 363 NH2 ARG A 39 -11.440 -5.260 5.100 1.00 0.00 N ATOM 0 H ARG A 39 -8.282 -6.504 1.425 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.026 -4.930 -0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.979 -4.499 1.928 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -10.562 -3.675 0.495 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.205 -5.266 0.675 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.080 -6.167 -0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -11.717 -7.652 1.473 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.080 -7.138 1.832 1.00 0.00 H new ATOM 0 HE ARG A 39 -12.566 -6.291 3.206 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.978 -6.247 3.332 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.003 -5.371 4.866 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.458 -5.292 5.157 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.899 -4.859 5.866 1.00 0.00 H new ATOM 370 N ARG A 40 -7.470 -3.600 1.740 1.00 0.00 N ATOM 371 CA ARG A 40 -6.600 -2.490 2.190 1.00 0.00 C ATOM 372 C ARG A 40 -5.170 -2.590 1.680 1.00 0.00 C ATOM 373 O ARG A 40 -4.470 -3.580 1.890 1.00 0.00 O ATOM 374 CB ARG A 40 -6.590 -2.340 3.710 1.00 0.00 C ATOM 375 CG ARG A 40 -7.930 -1.800 4.180 1.00 0.00 C ATOM 376 CD ARG A 40 -7.890 -1.490 5.670 1.00 0.00 C ATOM 377 NE ARG A 40 -9.280 -1.300 6.110 1.00 0.00 N ATOM 378 CZ ARG A 40 -9.850 -1.880 7.170 1.00 0.00 C ATOM 379 NH1 ARG A 40 -9.160 -2.660 8.000 1.00 0.00 N ATOM 380 NH2 ARG A 40 -11.110 -1.630 7.470 1.00 0.00 N ATOM 0 H ARG A 40 -7.747 -4.239 2.485 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.046 -1.599 1.748 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.391 -3.304 4.179 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.789 -1.666 4.013 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -8.181 -0.898 3.622 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -8.714 -2.529 3.976 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.420 -2.305 6.220 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.300 -0.594 5.861 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.861 -0.670 5.557 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.168 -2.829 7.835 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.624 -3.089 8.801 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.655 -0.991 6.891 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.539 -2.076 8.281 1.00 0.00 H new ATOM 387 N CYS A 41 -4.790 -1.560 0.930 1.00 0.00 N ATOM 388 CA CYS A 41 -3.420 -1.370 0.440 1.00 0.00 C ATOM 389 C CYS A 41 -2.610 -0.530 1.430 1.00 0.00 C ATOM 390 O CYS A 41 -2.850 0.660 1.620 1.00 0.00 O ATOM 391 CB CYS A 41 -3.480 -0.750 -0.950 1.00 0.00 C ATOM 392 SG CYS A 41 -1.860 -0.280 -1.670 1.00 0.00 S ATOM 0 H CYS A 41 -5.430 -0.821 0.639 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.906 -2.328 0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.967 -1.455 -1.623 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.111 0.138 -0.907 1.00 0.00 H new ATOM 394 N LYS A 42 -1.720 -1.240 2.110 1.00 0.00 N ATOM 395 CA LYS A 42 -0.820 -0.660 3.110 1.00 0.00 C ATOM 396 C LYS A 42 0.620 -0.690 2.640 1.00 0.00 C ATOM 397 O LYS A 42 1.200 -1.730 2.310 1.00 0.00 O ATOM 398 CB LYS A 42 -0.980 -1.380 4.440 1.00 0.00 C ATOM 399 CG LYS A 42 -2.020 -0.640 5.280 1.00 0.00 C ATOM 400 CD LYS A 42 -2.160 -1.260 6.670 1.00 0.00 C ATOM 401 CE LYS A 42 -0.850 -1.210 7.450 1.00 0.00 C ATOM 402 NZ LYS A 42 -1.010 -2.020 8.660 1.00 0.00 N ATOM 0 H LYS A 42 -1.598 -2.245 1.985 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.092 0.386 3.249 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.293 -2.411 4.275 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -0.026 -1.416 4.966 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.734 0.408 5.375 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.984 -0.663 4.771 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.934 -0.732 7.227 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -2.486 -2.296 6.574 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.030 -1.592 6.842 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -0.601 -0.181 7.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.127 -2.001 9.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.785 -1.634 9.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.231 -3.001 8.394 1.00 0.00 H new ATOM 407 N CYS A 43 1.140 0.520 2.600 1.00 0.00 N ATOM 408 CA CYS A 43 2.390 0.820 1.890 1.00 0.00 C ATOM 409 C CYS A 43 3.570 1.230 2.750 1.00 0.00 C ATOM 410 O CYS A 43 3.460 2.030 3.680 1.00 0.00 O ATOM 411 CB CYS A 43 2.070 1.820 0.780 1.00 0.00 C ATOM 412 SG CYS A 43 1.080 0.940 -0.480 1.00 0.00 S ATOM 0 H CYS A 43 0.717 1.329 3.055 1.00 0.00 H new ATOM 0 HA CYS A 43 2.757 -0.116 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.516 2.671 1.178 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.987 2.213 0.342 1.00 0.00 H new ATOM 414 N ILE A 44 4.700 0.760 2.250 1.00 0.00 N ATOM 415 CA ILE A 44 6.010 0.870 2.910 1.00 0.00 C ATOM 416 C ILE A 44 6.830 2.030 2.360 1.00 0.00 C ATOM 417 O ILE A 44 6.870 2.290 1.160 1.00 0.00 O ATOM 418 CB ILE A 44 6.910 -0.380 2.840 1.00 0.00 C ATOM 419 CG1 ILE A 44 6.370 -1.530 1.980 1.00 0.00 C ATOM 420 CG2 ILE A 44 7.240 -0.830 4.260 1.00 0.00 C ATOM 421 CD1 ILE A 44 7.490 -2.390 1.390 1.00 0.00 C ATOM 0 H ILE A 44 4.744 0.278 1.352 1.00 0.00 H new ATOM 0 HA ILE A 44 5.728 1.021 3.952 1.00 0.00 H new ATOM 0 HB ILE A 44 7.819 -0.085 2.315 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.714 -2.156 2.585 1.00 0.00 H new ATOM 0 HG13 ILE A 44 5.764 -1.122 1.171 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.877 -1.714 4.223 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.762 -0.029 4.784 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.318 -1.069 4.790 1.00 0.00 H new ATOM 0 HD11 ILE A 44 7.057 -3.190 0.790 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.131 -1.772 0.762 1.00 0.00 H new ATOM 0 HD13 ILE A 44 8.081 -2.822 2.198 1.00 0.00 H new ATOM 423 N ARG A 45 7.530 2.610 3.310 1.00 0.00 N ATOM 424 CA ARG A 45 8.530 3.680 3.100 1.00 0.00 C ATOM 425 C ARG A 45 9.450 3.770 4.320 1.00 0.00 C ATOM 426 O ARG A 45 9.120 3.310 5.420 1.00 0.00 O ATOM 427 CB ARG A 45 7.790 5.010 2.900 1.00 0.00 C ATOM 428 CG ARG A 45 8.660 6.150 2.370 1.00 0.00 C ATOM 429 CD ARG A 45 9.350 5.770 1.060 1.00 0.00 C ATOM 430 NE ARG A 45 10.290 6.830 0.700 1.00 0.00 N ATOM 431 CZ ARG A 45 11.620 6.790 0.790 1.00 0.00 C ATOM 432 NH1 ARG A 45 12.300 5.710 1.160 1.00 0.00 N ATOM 433 NH2 ARG A 45 12.320 7.880 0.500 1.00 0.00 N ATOM 0 H ARG A 45 7.428 2.353 4.292 1.00 0.00 H new ATOM 0 HA ARG A 45 9.136 3.460 2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.963 4.850 2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.355 5.315 3.852 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.044 7.036 2.214 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.411 6.411 3.115 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.875 4.821 1.171 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.612 5.635 0.269 1.00 0.00 H new ATOM 0 HE ARG A 45 9.885 7.694 0.341 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.804 4.850 1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 45 13.318 5.741 1.210 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.840 8.733 0.213 1.00 0.00 H new ATOM 0 HH22 ARG A 45 13.338 7.865 0.564 1.00 0.00 H new ATOM 440 N GLN A 46 10.620 4.350 4.090 1.00 0.00 N ATOM 441 CA GLN A 46 11.580 4.670 5.150 1.00 0.00 C ATOM 442 C GLN A 46 11.490 6.150 5.520 1.00 0.00 C ATOM 443 O GLN A 46 11.840 7.040 4.740 1.00 0.00 O ATOM 444 CB GLN A 46 12.980 4.280 4.690 1.00 0.00 C ATOM 445 CG GLN A 46 13.990 4.400 5.830 1.00 0.00 C ATOM 446 CD GLN A 46 14.930 3.210 5.810 1.00 0.00 C ATOM 447 OE1 GLN A 46 14.770 2.350 6.710 1.00 0.00 O ATOM 448 NE2 GLN A 46 15.750 3.150 4.860 1.00 0.00 N ATOM 0 H GLN A 46 10.937 4.616 3.157 1.00 0.00 H new ATOM 0 HA GLN A 46 11.345 4.102 6.050 1.00 0.00 H new ATOM 0 HB2 GLN A 46 12.971 3.256 4.315 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.285 4.920 3.862 1.00 0.00 H new ATOM 0 HG2 GLN A 46 14.557 5.325 5.730 1.00 0.00 H new ATOM 0 HG3 GLN A 46 13.469 4.448 6.786 1.00 0.00 H new ATOM 0 HE21 GLN A 46 15.798 3.908 4.179 1.00 0.00 H new ATOM 0 HE22 GLN A 46 16.367 2.343 4.769 1.00 0.00 H new ATOM 450 N CYS A 47 10.920 6.380 6.700 1.00 0.00 N ATOM 451 CA CYS A 47 10.800 7.730 7.290 1.00 0.00 C ATOM 452 C CYS A 47 12.030 8.210 8.080 1.00 0.00 C ATOM 453 O CYS A 47 12.510 7.440 8.940 1.00 0.00 O ATOM 454 CB CYS A 47 9.510 7.780 8.100 1.00 0.00 C ATOM 455 SG CYS A 47 8.080 8.050 6.980 1.00 0.00 S ATOM 456 OXT CYS A 47 12.490 9.330 7.780 1.00 0.00 O ATOM 0 H CYS A 47 10.525 5.642 7.282 1.00 0.00 H new ATOM 0 HA CYS A 47 10.757 8.450 6.473 1.00 0.00 H new ATOM 0 HB2 CYS A 47 9.380 6.849 8.652 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.563 8.582 8.836 1.00 0.00 H new TER 458 CYS A 47