USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 109 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 SER OG : rot -155:sc= 1.49 USER MOD Set 1.2: A 19 ASN : amide:sc= 1.02 K(o=3.2,f=1.3!) USER MOD Set 1.3: A 22 GLN : amide:sc= 0.38 K(o=3.2,f=1.9) USER MOD Set 1.4: A 26 GLN : amide:sc= 0.33 K(o=3.2,f=1.6) USER MOD Single : A 1 ARG N :NH3+ 174:sc= 0.00567 (180deg=0.0036) USER MOD Single : A 7 SER OG : rot 76:sc= 0.751 USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.0754 (180deg=-0.563) USER MOD Single : A 17 ASN : amide:sc= -0.0502 K(o=-0.05,f=-0.59) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN :FLIP amide:sc= 0 F(o=-0.75!,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -118:sc=-0.00918 (180deg=-2.31!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.760 -10.910 -4.240 1.00 0.00 N ATOM 2 CA ARG A 1 -12.500 -9.800 -3.320 1.00 0.00 C ATOM 3 C ARG A 1 -11.140 -9.100 -3.500 1.00 0.00 C ATOM 4 O ARG A 1 -10.150 -9.720 -3.870 1.00 0.00 O ATOM 5 CB ARG A 1 -12.540 -10.360 -1.900 1.00 0.00 C ATOM 6 CG ARG A 1 -13.440 -9.470 -1.060 1.00 0.00 C ATOM 7 CD ARG A 1 -13.440 -9.990 0.370 1.00 0.00 C ATOM 8 NE ARG A 1 -12.650 -9.060 1.170 1.00 0.00 N ATOM 9 CZ ARG A 1 -11.900 -9.350 2.220 1.00 0.00 C ATOM 10 NH1 ARG A 1 -11.470 -10.580 2.480 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.330 -8.350 2.870 1.00 0.00 N ATOM 0 H1 ARG A 1 -13.650 -11.379 -3.976 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.836 -10.546 -5.211 1.00 0.00 H new ATOM 0 H3 ARG A 1 -11.979 -11.595 -4.187 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.262 -9.049 -3.528 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -12.917 -11.383 -1.906 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -11.536 -10.392 -1.476 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -13.085 -8.440 -1.088 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -14.453 -9.469 -1.462 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -14.458 -10.059 0.754 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -13.014 -10.993 0.414 1.00 0.00 H new ATOM 0 HE ARG A 1 -12.679 -8.080 0.889 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.717 -11.349 1.857 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -10.893 -10.755 3.303 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.475 -7.390 2.557 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -10.745 -8.538 3.684 1.00 0.00 H new ATOM 20 N ILE A 2 -11.120 -7.810 -3.190 1.00 0.00 N ATOM 21 CA ILE A 2 -9.860 -7.070 -3.050 1.00 0.00 C ATOM 22 C ILE A 2 -9.510 -6.880 -1.570 1.00 0.00 C ATOM 23 O ILE A 2 -10.270 -6.310 -0.780 1.00 0.00 O ATOM 24 CB ILE A 2 -9.860 -5.780 -3.890 1.00 0.00 C ATOM 25 CG1 ILE A 2 -9.960 -6.160 -5.370 1.00 0.00 C ATOM 26 CG2 ILE A 2 -8.590 -4.950 -3.660 1.00 0.00 C ATOM 27 CD1 ILE A 2 -10.630 -5.090 -6.230 1.00 0.00 C ATOM 0 H ILE A 2 -11.957 -7.250 -3.030 1.00 0.00 H new ATOM 0 HA ILE A 2 -9.046 -7.661 -3.469 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.712 -5.171 -3.587 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -8.959 -6.351 -5.756 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -10.520 -7.091 -5.461 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.629 -4.048 -4.271 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.522 -4.673 -2.608 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.715 -5.539 -3.937 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.667 -5.426 -7.266 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -11.644 -4.915 -5.869 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.058 -4.164 -6.169 1.00 0.00 H new ATOM 29 N CYS A 3 -8.310 -7.360 -1.280 1.00 0.00 N ATOM 30 CA CYS A 3 -7.700 -7.330 0.060 1.00 0.00 C ATOM 31 C CYS A 3 -6.830 -6.090 0.230 1.00 0.00 C ATOM 32 O CYS A 3 -6.050 -5.730 -0.650 1.00 0.00 O ATOM 33 CB CYS A 3 -6.840 -8.580 0.260 1.00 0.00 C ATOM 34 SG CYS A 3 -7.800 -10.070 0.710 1.00 0.00 S ATOM 0 H CYS A 3 -7.710 -7.794 -1.982 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.498 -7.304 0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.286 -8.779 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.105 -8.383 1.040 1.00 0.00 H new ATOM 36 N ARG A 4 -6.980 -5.490 1.410 1.00 0.00 N ATOM 37 CA ARG A 4 -6.180 -4.350 1.870 1.00 0.00 C ATOM 38 C ARG A 4 -5.320 -4.790 3.050 1.00 0.00 C ATOM 39 O ARG A 4 -5.800 -5.310 4.060 1.00 0.00 O ATOM 40 CB ARG A 4 -7.010 -3.130 2.300 1.00 0.00 C ATOM 41 CG ARG A 4 -7.390 -2.230 1.120 1.00 0.00 C ATOM 42 CD ARG A 4 -8.550 -2.800 0.310 1.00 0.00 C ATOM 43 NE ARG A 4 -8.870 -1.860 -0.770 1.00 0.00 N ATOM 44 CZ ARG A 4 -9.820 -2.020 -1.680 1.00 0.00 C ATOM 45 NH1 ARG A 4 -10.630 -3.070 -1.670 1.00 0.00 N ATOM 46 NH2 ARG A 4 -9.990 -1.090 -2.610 1.00 0.00 N ATOM 0 H ARG A 4 -7.678 -5.789 2.091 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.579 -4.036 1.017 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.917 -3.470 2.799 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.444 -2.549 3.028 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.660 -1.241 1.492 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.524 -2.101 0.470 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.282 -3.773 -0.102 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.420 -2.953 0.949 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.312 -1.008 -0.825 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.531 -3.783 -0.948 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.352 -3.164 -2.385 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.393 -0.263 -2.619 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.718 -1.202 -3.316 1.00 0.00 H new ATOM 53 N ARG A 5 -4.030 -4.700 2.780 1.00 0.00 N ATOM 54 CA ARG A 5 -2.960 -5.150 3.670 1.00 0.00 C ATOM 55 C ARG A 5 -1.990 -3.990 3.920 1.00 0.00 C ATOM 56 O ARG A 5 -1.580 -3.330 2.970 1.00 0.00 O ATOM 57 CB ARG A 5 -2.320 -6.350 2.950 1.00 0.00 C ATOM 58 CG ARG A 5 -1.080 -7.020 3.540 1.00 0.00 C ATOM 59 CD ARG A 5 0.190 -6.300 3.090 1.00 0.00 C ATOM 60 NE ARG A 5 1.410 -7.000 3.540 1.00 0.00 N ATOM 61 CZ ARG A 5 2.220 -7.710 2.750 1.00 0.00 C ATOM 62 NH1 ARG A 5 1.930 -7.920 1.470 1.00 0.00 N ATOM 63 NH2 ARG A 5 3.320 -8.270 3.240 1.00 0.00 N ATOM 0 H ARG A 5 -3.681 -4.300 1.909 1.00 0.00 H new ATOM 0 HA ARG A 5 -3.303 -5.458 4.658 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.088 -7.117 2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.064 -6.025 1.942 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.141 -7.014 4.628 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.042 -8.064 3.228 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.197 -6.222 2.003 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.189 -5.283 3.483 1.00 0.00 H new ATOM 0 HE ARG A 5 1.652 -6.937 4.529 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.073 -7.536 1.071 1.00 0.00 H new ATOM 0 HH12 ARG A 5 2.564 -8.465 0.886 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.552 -8.160 4.227 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.933 -8.810 2.629 1.00 0.00 H new ATOM 70 N ARG A 6 -1.620 -3.780 5.180 1.00 0.00 N ATOM 71 CA ARG A 6 -0.640 -2.730 5.530 1.00 0.00 C ATOM 72 C ARG A 6 0.720 -2.960 4.840 1.00 0.00 C ATOM 73 O ARG A 6 1.330 -4.020 4.940 1.00 0.00 O ATOM 74 CB ARG A 6 -0.490 -2.510 7.050 1.00 0.00 C ATOM 75 CG ARG A 6 0.130 -3.640 7.890 1.00 0.00 C ATOM 76 CD ARG A 6 -0.660 -4.960 7.920 1.00 0.00 C ATOM 77 NE ARG A 6 -2.060 -4.700 8.300 1.00 0.00 N ATOM 78 CZ ARG A 6 -3.150 -5.160 7.680 1.00 0.00 C ATOM 79 NH1 ARG A 6 -3.100 -6.250 6.930 1.00 0.00 N ATOM 80 NH2 ARG A 6 -4.350 -4.760 8.070 1.00 0.00 N ATOM 0 H ARG A 6 -1.974 -4.311 5.976 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.051 -1.799 5.139 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.114 -1.615 7.199 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.480 -2.298 7.455 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.130 -3.845 7.508 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.247 -3.285 8.914 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.623 -5.438 6.941 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.204 -5.650 8.630 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.212 -4.110 9.118 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.219 -6.752 6.819 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.942 -6.587 6.464 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.442 -4.101 8.843 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.183 -5.111 7.597 1.00 0.00 H new ATOM 87 N SER A 7 1.140 -1.900 4.160 1.00 0.00 N ATOM 88 CA SER A 7 2.280 -1.900 3.220 1.00 0.00 C ATOM 89 C SER A 7 3.620 -2.200 3.890 1.00 0.00 C ATOM 90 O SER A 7 4.270 -1.330 4.490 1.00 0.00 O ATOM 91 CB SER A 7 2.320 -0.580 2.440 1.00 0.00 C ATOM 92 OG SER A 7 3.310 -0.630 1.410 1.00 0.00 O ATOM 0 H SER A 7 0.692 -0.987 4.242 1.00 0.00 H new ATOM 0 HA SER A 7 2.118 -2.720 2.521 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.342 -0.381 2.002 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.537 0.243 3.120 1.00 0.00 H new ATOM 0 HG SER A 7 2.977 -1.168 0.662 1.00 0.00 H new ATOM 95 N ALA A 8 4.010 -3.460 3.780 1.00 0.00 N ATOM 96 CA ALA A 8 5.270 -3.990 4.330 1.00 0.00 C ATOM 97 C ALA A 8 6.480 -3.560 3.490 1.00 0.00 C ATOM 98 O ALA A 8 6.550 -3.790 2.280 1.00 0.00 O ATOM 99 CB ALA A 8 5.200 -5.510 4.460 1.00 0.00 C ATOM 0 H ALA A 8 3.455 -4.167 3.297 1.00 0.00 H new ATOM 0 HA ALA A 8 5.404 -3.567 5.325 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.139 -5.884 4.868 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.381 -5.781 5.127 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.029 -5.952 3.478 1.00 0.00 H new ATOM 101 N GLY A 9 7.320 -2.770 4.150 1.00 0.00 N ATOM 102 CA GLY A 9 8.560 -2.230 3.570 1.00 0.00 C ATOM 103 C GLY A 9 8.470 -0.740 3.170 1.00 0.00 C ATOM 104 O GLY A 9 9.440 -0.200 2.650 1.00 0.00 O ATOM 0 H GLY A 9 7.164 -2.479 5.115 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.370 -2.354 4.289 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.823 -2.817 2.690 1.00 0.00 H new ATOM 106 N PHE A 10 7.310 -0.120 3.370 1.00 0.00 N ATOM 107 CA PHE A 10 7.140 1.320 3.090 1.00 0.00 C ATOM 108 C PHE A 10 7.820 2.180 4.170 1.00 0.00 C ATOM 109 O PHE A 10 7.590 2.020 5.370 1.00 0.00 O ATOM 110 CB PHE A 10 5.660 1.670 2.940 1.00 0.00 C ATOM 111 CG PHE A 10 5.480 3.090 2.410 1.00 0.00 C ATOM 112 CD1 PHE A 10 5.830 3.400 1.080 1.00 0.00 C ATOM 113 CD2 PHE A 10 4.980 4.090 3.280 1.00 0.00 C ATOM 114 CE1 PHE A 10 5.680 4.720 0.600 1.00 0.00 C ATOM 115 CE2 PHE A 10 4.830 5.410 2.800 1.00 0.00 C ATOM 116 CZ PHE A 10 5.180 5.710 1.460 1.00 0.00 C ATOM 0 H PHE A 10 6.472 -0.582 3.723 1.00 0.00 H new ATOM 0 HA PHE A 10 7.631 1.544 2.143 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.183 0.963 2.262 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.161 1.573 3.904 1.00 0.00 H new ATOM 0 HD1 PHE A 10 6.213 2.628 0.428 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.717 3.846 4.299 1.00 0.00 H new ATOM 0 HE1 PHE A 10 5.947 4.965 -0.417 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.451 6.185 3.450 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.060 6.719 1.094 1.00 0.00 H new ATOM 118 N LYS A 11 8.540 3.170 3.660 1.00 0.00 N ATOM 119 CA LYS A 11 9.350 4.070 4.500 1.00 0.00 C ATOM 120 C LYS A 11 8.550 5.200 5.130 1.00 0.00 C ATOM 121 O LYS A 11 8.190 6.180 4.470 1.00 0.00 O ATOM 122 CB LYS A 11 10.570 4.570 3.730 1.00 0.00 C ATOM 123 CG LYS A 11 11.610 3.460 3.680 1.00 0.00 C ATOM 124 CD LYS A 11 12.820 3.870 2.850 1.00 0.00 C ATOM 125 CE LYS A 11 13.990 2.910 3.100 1.00 0.00 C ATOM 126 NZ LYS A 11 14.500 3.090 4.470 1.00 0.00 N ATOM 0 H LYS A 11 8.586 3.379 2.663 1.00 0.00 H new ATOM 0 HA LYS A 11 9.704 3.481 5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.284 4.864 2.720 1.00 0.00 H new ATOM 0 HB3 LYS A 11 10.985 5.454 4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.928 3.212 4.692 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.164 2.560 3.256 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.560 3.869 1.791 1.00 0.00 H new ATOM 0 HD3 LYS A 11 13.116 4.888 3.105 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.664 1.880 2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 11 14.786 3.096 2.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.495 2.790 4.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.429 4.092 4.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.937 2.515 5.128 1.00 0.00 H new ATOM 131 N GLY A 12 8.000 4.820 6.270 1.00 0.00 N ATOM 132 CA GLY A 12 7.320 5.740 7.200 1.00 0.00 C ATOM 133 C GLY A 12 5.960 6.210 6.680 1.00 0.00 C ATOM 134 O GLY A 12 5.100 5.380 6.380 1.00 0.00 O ATOM 0 H GLY A 12 8.007 3.852 6.591 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.185 5.244 8.161 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.956 6.607 7.376 1.00 0.00 H new ATOM 136 N PRO A 13 5.750 7.530 6.690 1.00 0.00 N ATOM 137 CA PRO A 13 4.470 8.140 6.290 1.00 0.00 C ATOM 138 C PRO A 13 4.310 8.290 4.780 1.00 0.00 C ATOM 139 O PRO A 13 5.240 8.650 4.060 1.00 0.00 O ATOM 140 CB PRO A 13 4.490 9.490 7.010 1.00 0.00 C ATOM 141 CG PRO A 13 5.970 9.870 7.050 1.00 0.00 C ATOM 142 CD PRO A 13 6.660 8.540 7.280 1.00 0.00 C ATOM 0 HA PRO A 13 3.617 7.518 6.562 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.901 10.236 6.475 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.071 9.413 8.013 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.292 10.335 6.118 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.183 10.578 7.851 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.640 8.516 6.803 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.819 8.356 8.343 1.00 0.00 H new ATOM 143 N CYS A 14 3.050 8.220 4.350 1.00 0.00 N ATOM 144 CA CYS A 14 2.700 8.350 2.920 1.00 0.00 C ATOM 145 C CYS A 14 2.570 9.820 2.510 1.00 0.00 C ATOM 146 O CYS A 14 1.490 10.410 2.490 1.00 0.00 O ATOM 147 CB CYS A 14 1.470 7.510 2.550 1.00 0.00 C ATOM 148 SG CYS A 14 0.810 7.880 0.880 1.00 0.00 S ATOM 0 H CYS A 14 2.249 8.074 4.965 1.00 0.00 H new ATOM 0 HA CYS A 14 3.524 7.938 2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.732 6.453 2.603 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.687 7.682 3.288 1.00 0.00 H new ATOM 150 N VAL A 15 3.740 10.420 2.360 1.00 0.00 N ATOM 151 CA VAL A 15 3.850 11.760 1.730 1.00 0.00 C ATOM 152 C VAL A 15 3.820 11.590 0.190 1.00 0.00 C ATOM 153 O VAL A 15 3.190 12.380 -0.510 1.00 0.00 O ATOM 154 CB VAL A 15 5.100 12.520 2.210 1.00 0.00 C ATOM 155 CG1 VAL A 15 5.050 13.980 1.740 1.00 0.00 C ATOM 156 CG2 VAL A 15 5.230 12.530 3.740 1.00 0.00 C ATOM 0 H VAL A 15 4.629 10.019 2.657 1.00 0.00 H new ATOM 0 HA VAL A 15 3.001 12.373 2.034 1.00 0.00 H new ATOM 0 HB VAL A 15 5.956 11.997 1.784 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.940 14.505 2.087 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.012 14.011 0.651 1.00 0.00 H new ATOM 0 HG13 VAL A 15 4.162 14.463 2.148 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.128 13.079 4.025 1.00 0.00 H new ATOM 0 HG22 VAL A 15 4.356 13.013 4.176 1.00 0.00 H new ATOM 0 HG23 VAL A 15 5.299 11.506 4.106 1.00 0.00 H new ATOM 158 N SER A 16 4.570 10.610 -0.310 1.00 0.00 N ATOM 159 CA SER A 16 4.490 10.160 -1.710 1.00 0.00 C ATOM 160 C SER A 16 3.620 8.910 -1.890 1.00 0.00 C ATOM 161 O SER A 16 3.990 7.770 -1.570 1.00 0.00 O ATOM 162 CB SER A 16 5.870 9.900 -2.330 1.00 0.00 C ATOM 163 OG SER A 16 5.730 9.340 -3.640 1.00 0.00 O ATOM 0 H SER A 16 5.257 10.098 0.244 1.00 0.00 H new ATOM 0 HA SER A 16 4.018 10.990 -2.235 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.433 10.832 -2.384 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.439 9.220 -1.696 1.00 0.00 H new ATOM 0 HG SER A 16 6.532 8.822 -3.862 1.00 0.00 H new ATOM 166 N ASN A 17 2.420 9.180 -2.410 1.00 0.00 N ATOM 167 CA ASN A 17 1.470 8.170 -2.920 1.00 0.00 C ATOM 168 C ASN A 17 2.090 7.260 -3.990 1.00 0.00 C ATOM 169 O ASN A 17 1.850 6.050 -4.010 1.00 0.00 O ATOM 170 CB ASN A 17 0.280 8.900 -3.560 1.00 0.00 C ATOM 171 CG ASN A 17 -0.390 9.810 -2.540 1.00 0.00 C ATOM 172 OD1 ASN A 17 -0.040 10.970 -2.370 1.00 0.00 O ATOM 173 ND2 ASN A 17 -1.230 9.230 -1.720 1.00 0.00 N ATOM 0 H ASN A 17 2.066 10.133 -2.493 1.00 0.00 H new ATOM 0 HA ASN A 17 1.171 7.548 -2.076 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.620 9.487 -4.413 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.440 8.174 -3.939 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.604 9.746 -0.924 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.510 8.262 -1.878 1.00 0.00 H new ATOM 177 N LYS A 18 2.870 7.870 -4.880 1.00 0.00 N ATOM 178 CA LYS A 18 3.560 7.180 -5.980 1.00 0.00 C ATOM 179 C LYS A 18 4.470 6.060 -5.450 1.00 0.00 C ATOM 180 O LYS A 18 4.290 4.900 -5.820 1.00 0.00 O ATOM 181 CB LYS A 18 4.360 8.230 -6.760 1.00 0.00 C ATOM 182 CG LYS A 18 4.770 7.720 -8.140 1.00 0.00 C ATOM 183 CD LYS A 18 5.470 8.840 -8.910 1.00 0.00 C ATOM 184 CE LYS A 18 6.910 8.460 -9.250 1.00 0.00 C ATOM 185 NZ LYS A 18 7.530 9.610 -9.920 1.00 0.00 N ATOM 0 H LYS A 18 3.047 8.874 -4.861 1.00 0.00 H new ATOM 0 HA LYS A 18 2.835 6.701 -6.638 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.762 9.135 -6.870 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.251 8.503 -6.194 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.435 6.862 -8.040 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.892 7.380 -8.689 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.921 9.053 -9.827 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.463 9.753 -8.315 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.461 8.202 -8.346 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.931 7.583 -9.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.514 9.380 -10.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.001 9.833 -10.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.514 10.432 -9.284 1.00 0.00 H new ATOM 190 N ASN A 19 5.220 6.380 -4.410 1.00 0.00 N ATOM 191 CA ASN A 19 6.110 5.390 -3.760 1.00 0.00 C ATOM 192 C ASN A 19 5.390 4.290 -2.980 1.00 0.00 C ATOM 193 O ASN A 19 5.910 3.180 -2.910 1.00 0.00 O ATOM 194 CB ASN A 19 7.220 6.080 -2.970 1.00 0.00 C ATOM 195 CG ASN A 19 8.150 6.760 -3.970 1.00 0.00 C ATOM 196 OD1 ASN A 19 7.940 7.900 -4.380 1.00 0.00 O ATOM 197 ND2 ASN A 19 9.090 6.010 -4.500 1.00 0.00 N ATOM 0 H ASN A 19 5.242 7.308 -3.988 1.00 0.00 H new ATOM 0 HA ASN A 19 6.585 4.838 -4.571 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.800 6.812 -2.280 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.769 5.355 -2.370 1.00 0.00 H new ATOM 0 HD21 ASN A 19 9.660 6.371 -5.265 1.00 0.00 H new ATOM 0 HD22 ASN A 19 9.250 5.067 -4.147 1.00 0.00 H new ATOM 201 N CYS A 20 4.180 4.560 -2.490 1.00 0.00 N ATOM 202 CA CYS A 20 3.340 3.470 -1.950 1.00 0.00 C ATOM 203 C CYS A 20 2.800 2.520 -3.030 1.00 0.00 C ATOM 204 O CYS A 20 2.820 1.300 -2.820 1.00 0.00 O ATOM 205 CB CYS A 20 2.220 3.940 -1.040 1.00 0.00 C ATOM 206 SG CYS A 20 1.680 2.480 -0.080 1.00 0.00 S ATOM 0 H CYS A 20 3.762 5.490 -2.452 1.00 0.00 H new ATOM 0 HA CYS A 20 4.031 2.901 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.566 4.733 -0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.394 4.349 -1.622 1.00 0.00 H new ATOM 208 N ALA A 21 2.400 3.050 -4.180 1.00 0.00 N ATOM 209 CA ALA A 21 2.030 2.210 -5.340 1.00 0.00 C ATOM 210 C ALA A 21 3.190 1.290 -5.760 1.00 0.00 C ATOM 211 O ALA A 21 3.030 0.070 -5.790 1.00 0.00 O ATOM 212 CB ALA A 21 1.580 3.090 -6.510 1.00 0.00 C ATOM 0 H ALA A 21 2.320 4.053 -4.346 1.00 0.00 H new ATOM 0 HA ALA A 21 1.198 1.572 -5.044 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.311 2.459 -7.357 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.716 3.682 -6.209 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.393 3.756 -6.798 1.00 0.00 H new ATOM 214 N GLN A 22 4.400 1.860 -5.800 1.00 0.00 N ATOM 215 CA GLN A 22 5.630 1.080 -6.050 1.00 0.00 C ATOM 216 C GLN A 22 5.890 0.030 -4.960 1.00 0.00 C ATOM 217 O GLN A 22 6.030 -1.130 -5.310 1.00 0.00 O ATOM 218 CB GLN A 22 6.850 2.000 -6.240 1.00 0.00 C ATOM 219 CG GLN A 22 8.160 1.210 -6.370 1.00 0.00 C ATOM 220 CD GLN A 22 9.230 1.880 -5.490 1.00 0.00 C ATOM 221 OE1 GLN A 22 9.440 3.090 -5.490 1.00 0.00 O ATOM 222 NE2 GLN A 22 9.820 1.120 -4.600 1.00 0.00 N ATOM 0 H GLN A 22 4.560 2.858 -5.663 1.00 0.00 H new ATOM 0 HA GLN A 22 5.471 0.536 -6.981 1.00 0.00 H new ATOM 0 HB2 GLN A 22 6.707 2.611 -7.131 1.00 0.00 H new ATOM 0 HB3 GLN A 22 6.923 2.683 -5.394 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.010 0.176 -6.061 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.486 1.187 -7.410 1.00 0.00 H new ATOM 0 HE21 GLN A 22 9.650 0.114 -4.595 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.449 1.534 -3.913 1.00 0.00 H new ATOM 226 N VAL A 23 5.960 0.420 -3.680 1.00 0.00 N ATOM 227 CA VAL A 23 6.170 -0.550 -2.580 1.00 0.00 C ATOM 228 C VAL A 23 5.170 -1.720 -2.600 1.00 0.00 C ATOM 229 O VAL A 23 5.590 -2.880 -2.520 1.00 0.00 O ATOM 230 CB VAL A 23 6.310 0.190 -1.230 1.00 0.00 C ATOM 231 CG1 VAL A 23 6.320 -0.770 -0.020 1.00 0.00 C ATOM 232 CG2 VAL A 23 7.620 0.980 -1.210 1.00 0.00 C ATOM 0 H VAL A 23 5.876 1.390 -3.375 1.00 0.00 H new ATOM 0 HA VAL A 23 7.122 -1.057 -2.740 1.00 0.00 H new ATOM 0 HB VAL A 23 5.443 0.845 -1.144 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.421 -0.195 0.900 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.388 -1.334 0.005 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.159 -1.460 -0.110 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.716 1.501 -0.257 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.459 0.296 -1.336 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.619 1.707 -2.022 1.00 0.00 H new ATOM 234 N CYS A 24 3.930 -1.440 -2.960 1.00 0.00 N ATOM 235 CA CYS A 24 2.900 -2.470 -3.150 1.00 0.00 C ATOM 236 C CYS A 24 3.170 -3.410 -4.330 1.00 0.00 C ATOM 237 O CYS A 24 3.290 -4.620 -4.140 1.00 0.00 O ATOM 238 CB CYS A 24 1.530 -1.810 -3.220 1.00 0.00 C ATOM 239 SG CYS A 24 1.150 -0.960 -1.650 1.00 0.00 S ATOM 0 H CYS A 24 3.598 -0.491 -3.132 1.00 0.00 H new ATOM 0 HA CYS A 24 2.929 -3.129 -2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.506 -1.095 -4.043 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.768 -2.561 -3.428 1.00 0.00 H new ATOM 241 N MET A 25 3.500 -2.840 -5.490 1.00 0.00 N ATOM 242 CA MET A 25 3.940 -3.620 -6.670 1.00 0.00 C ATOM 243 C MET A 25 5.230 -4.430 -6.450 1.00 0.00 C ATOM 244 O MET A 25 5.270 -5.620 -6.730 1.00 0.00 O ATOM 245 CB MET A 25 4.080 -2.720 -7.900 1.00 0.00 C ATOM 246 CG MET A 25 2.690 -2.330 -8.420 1.00 0.00 C ATOM 247 SD MET A 25 2.690 -1.620 -10.100 1.00 0.00 S ATOM 248 CE MET A 25 3.380 -0.010 -9.790 1.00 0.00 C ATOM 0 H MET A 25 3.473 -1.833 -5.648 1.00 0.00 H new ATOM 0 HA MET A 25 3.151 -4.353 -6.839 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.647 -1.825 -7.644 1.00 0.00 H new ATOM 0 HB3 MET A 25 4.638 -3.239 -8.680 1.00 0.00 H new ATOM 0 HG2 MET A 25 2.051 -3.213 -8.411 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.247 -1.609 -7.733 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.443 0.545 -10.726 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.743 0.530 -9.090 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.377 -0.118 -9.364 1.00 0.00 H new ATOM 250 N GLN A 26 6.160 -3.800 -5.740 1.00 0.00 N ATOM 251 CA GLN A 26 7.430 -4.370 -5.240 1.00 0.00 C ATOM 252 C GLN A 26 7.150 -5.650 -4.390 1.00 0.00 C ATOM 253 O GLN A 26 7.780 -6.680 -4.580 1.00 0.00 O ATOM 254 CB GLN A 26 8.080 -3.280 -4.390 1.00 0.00 C ATOM 255 CG GLN A 26 9.370 -3.610 -3.630 1.00 0.00 C ATOM 256 CD GLN A 26 9.720 -2.390 -2.770 1.00 0.00 C ATOM 257 OE1 GLN A 26 10.120 -1.350 -3.250 1.00 0.00 O ATOM 258 NE2 GLN A 26 9.470 -2.470 -1.480 1.00 0.00 N ATOM 0 H GLN A 26 6.052 -2.820 -5.477 1.00 0.00 H new ATOM 0 HA GLN A 26 8.086 -4.669 -6.057 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.289 -2.432 -5.043 1.00 0.00 H new ATOM 0 HB3 GLN A 26 7.343 -2.946 -3.660 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.233 -4.493 -3.006 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.179 -3.834 -4.326 1.00 0.00 H new ATOM 0 HE21 GLN A 26 9.134 -3.346 -1.079 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.612 -1.656 -0.881 1.00 0.00 H new ATOM 262 N GLU A 27 6.120 -5.550 -3.560 1.00 0.00 N ATOM 263 CA GLU A 27 5.600 -6.610 -2.660 1.00 0.00 C ATOM 264 C GLU A 27 4.820 -7.730 -3.370 1.00 0.00 C ATOM 265 O GLU A 27 4.580 -8.780 -2.780 1.00 0.00 O ATOM 266 CB GLU A 27 4.680 -5.960 -1.620 1.00 0.00 C ATOM 267 CG GLU A 27 5.410 -5.250 -0.480 1.00 0.00 C ATOM 268 CD GLU A 27 4.430 -4.470 0.390 1.00 0.00 C ATOM 269 OE1 GLU A 27 3.820 -5.090 1.280 1.00 0.00 O ATOM 270 OE2 GLU A 27 4.290 -3.240 0.180 1.00 0.00 O ATOM 0 H GLU A 27 5.585 -4.685 -3.481 1.00 0.00 H new ATOM 0 HA GLU A 27 6.473 -7.083 -2.211 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.034 -5.241 -2.124 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.032 -6.728 -1.197 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.941 -5.982 0.129 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.159 -4.572 -0.889 1.00 0.00 H new ATOM 272 N GLY A 28 4.370 -7.460 -4.610 1.00 0.00 N ATOM 273 CA GLY A 28 3.520 -8.360 -5.410 1.00 0.00 C ATOM 274 C GLY A 28 2.010 -8.030 -5.350 1.00 0.00 C ATOM 275 O GLY A 28 1.170 -8.880 -5.660 1.00 0.00 O ATOM 0 H GLY A 28 4.593 -6.590 -5.094 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.847 -8.321 -6.449 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.670 -9.383 -5.066 1.00 0.00 H new ATOM 277 N TRP A 29 1.700 -6.770 -5.040 1.00 0.00 N ATOM 278 CA TRP A 29 0.330 -6.270 -4.860 1.00 0.00 C ATOM 279 C TRP A 29 -0.020 -5.240 -5.940 1.00 0.00 C ATOM 280 O TRP A 29 0.770 -4.340 -6.210 1.00 0.00 O ATOM 281 CB TRP A 29 0.190 -5.650 -3.460 1.00 0.00 C ATOM 282 CG TRP A 29 0.180 -6.690 -2.330 1.00 0.00 C ATOM 283 CD1 TRP A 29 1.090 -7.650 -2.130 1.00 0.00 C ATOM 284 CD2 TRP A 29 -0.910 -7.010 -1.530 1.00 0.00 C ATOM 285 NE1 TRP A 29 0.610 -8.600 -1.330 1.00 0.00 N ATOM 286 CE2 TRP A 29 -0.610 -8.240 -0.920 1.00 0.00 C ATOM 287 CE3 TRP A 29 -2.150 -6.380 -1.290 1.00 0.00 C ATOM 288 CZ2 TRP A 29 -1.540 -8.870 -0.070 1.00 0.00 C ATOM 289 CZ3 TRP A 29 -3.080 -7.010 -0.450 1.00 0.00 C ATOM 290 CH2 TRP A 29 -2.780 -8.250 0.150 1.00 0.00 C ATOM 0 H TRP A 29 2.409 -6.050 -4.903 1.00 0.00 H new ATOM 0 HA TRP A 29 -0.366 -7.104 -4.955 1.00 0.00 H new ATOM 0 HB2 TRP A 29 1.012 -4.954 -3.295 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -0.732 -5.070 -3.418 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.081 -7.654 -2.560 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.094 -9.460 -1.073 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -2.379 -5.428 -1.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -1.304 -9.812 0.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -4.034 -6.541 -0.261 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -3.511 -8.728 0.785 1.00 0.00 H new ATOM 293 N GLY A 30 -1.280 -5.290 -6.350 1.00 0.00 N ATOM 294 CA GLY A 30 -1.800 -4.560 -7.530 1.00 0.00 C ATOM 295 C GLY A 30 -1.510 -3.050 -7.490 1.00 0.00 C ATOM 296 O GLY A 30 -0.740 -2.530 -8.300 1.00 0.00 O ATOM 0 H GLY A 30 -1.992 -5.844 -5.874 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.360 -4.983 -8.433 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.877 -4.714 -7.598 1.00 0.00 H new ATOM 298 N GLY A 31 -2.140 -2.410 -6.520 1.00 0.00 N ATOM 299 CA GLY A 31 -1.990 -0.970 -6.260 1.00 0.00 C ATOM 300 C GLY A 31 -1.770 -0.740 -4.760 1.00 0.00 C ATOM 301 O GLY A 31 -1.860 -1.660 -3.950 1.00 0.00 O ATOM 0 H GLY A 31 -2.781 -2.873 -5.876 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.148 -0.573 -6.827 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.879 -0.435 -6.594 1.00 0.00 H new ATOM 303 N GLY A 32 -1.500 0.520 -4.440 1.00 0.00 N ATOM 304 CA GLY A 32 -1.320 0.950 -3.040 1.00 0.00 C ATOM 305 C GLY A 32 -2.220 2.140 -2.710 1.00 0.00 C ATOM 306 O GLY A 32 -2.550 2.980 -3.550 1.00 0.00 O ATOM 0 H GLY A 32 -1.399 1.269 -5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.547 0.121 -2.370 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.278 1.220 -2.870 1.00 0.00 H new ATOM 308 N ASN A 33 -2.610 2.150 -1.450 1.00 0.00 N ATOM 309 CA ASN A 33 -3.630 3.040 -0.890 1.00 0.00 C ATOM 310 C ASN A 33 -3.170 3.630 0.440 1.00 0.00 C ATOM 311 O ASN A 33 -2.780 2.920 1.360 1.00 0.00 O ATOM 312 CB ASN A 33 -4.900 2.200 -0.650 1.00 0.00 C ATOM 313 CG ASN A 33 -5.810 2.010 -1.870 1.00 0.00 C ATOM 314 OD1 ASN A 33 -5.350 2.280 -3.080 1.00 0.00 O flip ATOM 315 ND2 ASN A 33 -6.950 1.570 -1.760 1.00 0.00 N flip ATOM 0 H ASN A 33 -2.215 1.517 -0.755 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.816 3.861 -1.582 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.600 1.217 -0.286 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -5.480 2.670 0.144 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.327 1.354 -0.837 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.521 1.420 -2.592 1.00 0.00 H new ATOM 319 N CYS A 34 -3.310 4.940 0.580 1.00 0.00 N ATOM 320 CA CYS A 34 -2.830 5.630 1.790 1.00 0.00 C ATOM 321 C CYS A 34 -3.990 5.910 2.750 1.00 0.00 C ATOM 322 O CYS A 34 -5.000 6.510 2.400 1.00 0.00 O ATOM 323 CB CYS A 34 -2.020 6.860 1.420 1.00 0.00 C ATOM 324 SG CYS A 34 -0.500 6.360 0.540 1.00 0.00 S ATOM 0 H CYS A 34 -3.745 5.549 -0.114 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.147 4.978 2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.614 7.522 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.763 7.421 2.319 1.00 0.00 H new ATOM 326 N ASP A 35 -3.770 5.430 3.970 1.00 0.00 N ATOM 327 CA ASP A 35 -4.870 5.190 4.920 1.00 0.00 C ATOM 328 C ASP A 35 -4.910 6.120 6.140 1.00 0.00 C ATOM 329 O ASP A 35 -3.900 6.660 6.580 1.00 0.00 O ATOM 330 CB ASP A 35 -4.910 3.720 5.350 1.00 0.00 C ATOM 331 CG ASP A 35 -3.640 3.240 6.080 1.00 0.00 C ATOM 332 OD1 ASP A 35 -3.560 3.500 7.290 1.00 0.00 O ATOM 333 OD2 ASP A 35 -2.810 2.610 5.390 1.00 0.00 O ATOM 0 H ASP A 35 -2.845 5.197 4.331 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.772 5.437 4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.770 3.567 6.002 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.065 3.099 4.468 1.00 0.00 H new ATOM 335 N GLY A 36 -6.150 6.370 6.550 1.00 0.00 N ATOM 336 CA GLY A 36 -6.510 7.160 7.740 1.00 0.00 C ATOM 337 C GLY A 36 -5.990 8.600 7.590 1.00 0.00 C ATOM 338 O GLY A 36 -6.340 9.250 6.600 1.00 0.00 O ATOM 0 H GLY A 36 -6.967 6.019 6.050 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.592 7.167 7.869 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.085 6.702 8.633 1.00 0.00 H new ATOM 340 N PRO A 37 -5.040 9.030 8.440 1.00 0.00 N ATOM 341 CA PRO A 37 -4.400 10.360 8.320 1.00 0.00 C ATOM 342 C PRO A 37 -3.280 10.450 7.270 1.00 0.00 C ATOM 343 O PRO A 37 -2.390 11.300 7.380 1.00 0.00 O ATOM 344 CB PRO A 37 -3.880 10.630 9.730 1.00 0.00 C ATOM 345 CG PRO A 37 -3.510 9.240 10.250 1.00 0.00 C ATOM 346 CD PRO A 37 -4.610 8.350 9.680 1.00 0.00 C ATOM 0 HA PRO A 37 -5.113 11.102 7.960 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.017 11.296 9.718 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -4.639 11.102 10.354 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -2.523 8.931 9.906 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -3.491 9.209 11.339 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.239 7.346 9.473 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.438 8.245 10.381 1.00 0.00 H new ATOM 347 N LEU A 38 -3.240 9.480 6.340 1.00 0.00 N ATOM 348 CA LEU A 38 -2.250 9.310 5.250 1.00 0.00 C ATOM 349 C LEU A 38 -0.870 8.800 5.710 1.00 0.00 C ATOM 350 O LEU A 38 -0.250 8.010 5.020 1.00 0.00 O ATOM 351 CB LEU A 38 -2.050 10.570 4.380 1.00 0.00 C ATOM 352 CG LEU A 38 -3.300 10.910 3.570 1.00 0.00 C ATOM 353 CD1 LEU A 38 -3.230 12.370 3.100 1.00 0.00 C ATOM 354 CD2 LEU A 38 -3.480 9.980 2.370 1.00 0.00 C ATOM 0 H LEU A 38 -3.944 8.742 6.325 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.712 8.533 4.641 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.791 11.414 5.019 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.210 10.413 3.703 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.164 10.771 4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.123 12.610 2.523 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.171 13.029 3.966 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -2.347 12.510 2.477 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.381 10.260 1.825 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.616 10.065 1.711 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.571 8.951 2.718 1.00 0.00 H new ATOM 356 N ARG A 39 -0.550 9.100 6.970 1.00 0.00 N ATOM 357 CA ARG A 39 0.720 8.770 7.650 1.00 0.00 C ATOM 358 C ARG A 39 1.030 7.260 7.820 1.00 0.00 C ATOM 359 O ARG A 39 2.050 6.890 8.410 1.00 0.00 O ATOM 360 CB ARG A 39 0.780 9.460 9.020 1.00 0.00 C ATOM 361 CG ARG A 39 0.520 10.970 9.030 1.00 0.00 C ATOM 362 CD ARG A 39 1.510 11.800 8.210 1.00 0.00 C ATOM 363 NE ARG A 39 0.830 12.310 7.010 1.00 0.00 N ATOM 364 CZ ARG A 39 1.270 12.230 5.750 1.00 0.00 C ATOM 365 NH1 ARG A 39 2.490 11.800 5.460 1.00 0.00 N ATOM 366 NH2 ARG A 39 0.530 12.690 4.750 1.00 0.00 N ATOM 0 H ARG A 39 -1.195 9.603 7.579 1.00 0.00 H new ATOM 0 HA ARG A 39 1.491 9.144 6.976 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.052 8.983 9.676 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.764 9.279 9.452 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.486 11.153 8.652 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.541 11.321 10.062 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.892 12.628 8.807 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.368 11.190 7.926 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.068 12.771 7.153 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.123 11.518 6.209 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.796 11.751 4.488 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.381 13.108 4.940 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.872 12.626 3.791 1.00 0.00 H new ATOM 373 N ARG A 40 0.140 6.430 7.300 1.00 0.00 N ATOM 374 CA ARG A 40 0.320 4.980 7.170 1.00 0.00 C ATOM 375 C ARG A 40 -0.220 4.530 5.810 1.00 0.00 C ATOM 376 O ARG A 40 -1.220 5.060 5.320 1.00 0.00 O ATOM 377 CB ARG A 40 -0.390 4.240 8.320 1.00 0.00 C ATOM 378 CG ARG A 40 -0.010 2.750 8.420 1.00 0.00 C ATOM 379 CD ARG A 40 1.430 2.480 8.910 1.00 0.00 C ATOM 380 NE ARG A 40 2.470 2.850 7.930 1.00 0.00 N ATOM 381 CZ ARG A 40 2.900 2.140 6.890 1.00 0.00 C ATOM 382 NH1 ARG A 40 2.520 0.890 6.660 1.00 0.00 N ATOM 383 NH2 ARG A 40 3.780 2.680 6.060 1.00 0.00 N ATOM 0 H ARG A 40 -0.760 6.751 6.943 1.00 0.00 H new ATOM 0 HA ARG A 40 1.381 4.737 7.231 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -0.148 4.732 9.262 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.468 4.323 8.184 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.708 2.256 9.097 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -0.137 2.290 7.440 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.600 3.034 9.833 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.530 1.422 9.150 1.00 0.00 H new ATOM 0 HE ARG A 40 2.912 3.759 8.066 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.868 0.430 7.296 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.879 0.389 5.847 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.119 3.628 6.222 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.119 2.148 5.259 1.00 0.00 H new ATOM 390 N CYS A 41 0.500 3.590 5.200 1.00 0.00 N ATOM 391 CA CYS A 41 0.080 3.070 3.900 1.00 0.00 C ATOM 392 C CYS A 41 -0.360 1.590 3.910 1.00 0.00 C ATOM 393 O CYS A 41 0.100 0.750 4.680 1.00 0.00 O ATOM 394 CB CYS A 41 1.130 3.310 2.820 1.00 0.00 C ATOM 395 SG CYS A 41 0.300 3.230 1.200 1.00 0.00 S ATOM 0 H CYS A 41 1.356 3.181 5.573 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.813 3.646 3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.603 4.282 2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.918 2.560 2.882 1.00 0.00 H new ATOM 397 N LYS A 42 -1.300 1.360 3.000 1.00 0.00 N ATOM 398 CA LYS A 42 -1.860 0.060 2.630 1.00 0.00 C ATOM 399 C LYS A 42 -1.600 -0.300 1.170 1.00 0.00 C ATOM 400 O LYS A 42 -1.370 0.560 0.320 1.00 0.00 O ATOM 401 CB LYS A 42 -3.360 0.150 2.850 1.00 0.00 C ATOM 402 CG LYS A 42 -3.600 -0.860 3.940 1.00 0.00 C ATOM 403 CD LYS A 42 -4.740 -0.430 4.840 1.00 0.00 C ATOM 404 CE LYS A 42 -4.570 -1.330 6.050 1.00 0.00 C ATOM 405 NZ LYS A 42 -5.690 -0.960 6.910 1.00 0.00 N ATOM 0 H LYS A 42 -1.719 2.122 2.467 1.00 0.00 H new ATOM 0 HA LYS A 42 -1.388 -0.713 3.237 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -3.665 1.152 3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -3.917 -0.092 1.945 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -3.828 -1.830 3.498 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.693 -0.984 4.531 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.669 0.624 5.107 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.709 -0.573 4.362 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.607 -2.384 5.775 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.613 -1.163 6.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -5.663 -1.530 7.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.622 0.049 7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.585 -1.135 6.409 1.00 0.00 H new ATOM 410 N CYS A 43 -1.660 -1.590 0.920 1.00 0.00 N ATOM 411 CA CYS A 43 -1.560 -2.210 -0.410 1.00 0.00 C ATOM 412 C CYS A 43 -2.840 -3.000 -0.680 1.00 0.00 C ATOM 413 O CYS A 43 -3.360 -3.680 0.200 1.00 0.00 O ATOM 414 CB CYS A 43 -0.410 -3.210 -0.390 1.00 0.00 C ATOM 415 SG CYS A 43 1.250 -2.460 -0.280 1.00 0.00 S ATOM 0 H CYS A 43 -1.785 -2.278 1.663 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.406 -1.442 -1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.547 -3.883 0.456 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.460 -3.819 -1.293 1.00 0.00 H new ATOM 417 N MET A 44 -3.240 -2.950 -1.940 1.00 0.00 N ATOM 418 CA MET A 44 -4.470 -3.620 -2.410 1.00 0.00 C ATOM 419 C MET A 44 -4.260 -4.450 -3.680 1.00 0.00 C ATOM 420 O MET A 44 -3.580 -4.050 -4.620 1.00 0.00 O ATOM 421 CB MET A 44 -5.630 -2.620 -2.540 1.00 0.00 C ATOM 422 CG MET A 44 -5.330 -1.390 -3.390 1.00 0.00 C ATOM 423 SD MET A 44 -5.400 -1.640 -5.200 1.00 0.00 S ATOM 424 CE MET A 44 -7.140 -1.930 -5.460 1.00 0.00 C ATOM 0 H MET A 44 -2.734 -2.451 -2.672 1.00 0.00 H new ATOM 0 HA MET A 44 -4.747 -4.344 -1.643 1.00 0.00 H new ATOM 0 HB2 MET A 44 -6.489 -3.137 -2.967 1.00 0.00 H new ATOM 0 HB3 MET A 44 -5.920 -2.291 -1.542 1.00 0.00 H new ATOM 0 HG2 MET A 44 -6.037 -0.605 -3.123 1.00 0.00 H new ATOM 0 HG3 MET A 44 -4.336 -1.025 -3.130 1.00 0.00 H new ATOM 0 HE1 MET A 44 -7.285 -2.930 -5.868 1.00 0.00 H new ATOM 0 HE2 MET A 44 -7.669 -1.845 -4.511 1.00 0.00 H new ATOM 0 HE3 MET A 44 -7.531 -1.192 -6.160 1.00 0.00 H new ATOM 426 N ARG A 45 -4.700 -5.700 -3.560 1.00 0.00 N ATOM 427 CA ARG A 45 -4.770 -6.640 -4.700 1.00 0.00 C ATOM 428 C ARG A 45 -6.000 -7.550 -4.560 1.00 0.00 C ATOM 429 O ARG A 45 -6.620 -7.630 -3.490 1.00 0.00 O ATOM 430 CB ARG A 45 -3.500 -7.500 -4.850 1.00 0.00 C ATOM 431 CG ARG A 45 -3.310 -8.600 -3.810 1.00 0.00 C ATOM 432 CD ARG A 45 -2.290 -9.610 -4.310 1.00 0.00 C ATOM 433 NE ARG A 45 -2.110 -10.650 -3.290 1.00 0.00 N ATOM 434 CZ ARG A 45 -0.950 -11.190 -2.920 1.00 0.00 C ATOM 435 NH1 ARG A 45 0.210 -10.840 -3.460 1.00 0.00 N ATOM 436 NH2 ARG A 45 -0.920 -12.100 -1.950 1.00 0.00 N ATOM 0 H ARG A 45 -5.019 -6.099 -2.677 1.00 0.00 H new ATOM 0 HA ARG A 45 -4.854 -6.033 -5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -3.511 -7.960 -5.838 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.633 -6.841 -4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -2.975 -8.168 -2.867 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -4.261 -9.096 -3.614 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.628 -10.055 -5.246 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.340 -9.116 -4.516 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.950 -10.990 -2.822 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.238 -10.129 -4.191 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.074 -11.282 -3.144 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.785 -12.384 -1.490 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.032 -12.514 -1.666 1.00 0.00 H new ATOM 443 N ARG A 46 -6.230 -8.310 -5.610 1.00 0.00 N ATOM 444 CA ARG A 46 -7.230 -9.390 -5.600 1.00 0.00 C ATOM 445 C ARG A 46 -6.800 -10.550 -4.700 1.00 0.00 C ATOM 446 O ARG A 46 -5.630 -10.930 -4.650 1.00 0.00 O ATOM 447 CB ARG A 46 -7.400 -9.960 -7.000 1.00 0.00 C ATOM 448 CG ARG A 46 -8.220 -9.030 -7.890 1.00 0.00 C ATOM 449 CD ARG A 46 -8.450 -9.700 -9.240 1.00 0.00 C ATOM 450 NE ARG A 46 -9.410 -10.810 -9.090 1.00 0.00 N ATOM 451 CZ ARG A 46 -9.200 -12.100 -9.370 1.00 0.00 C ATOM 452 NH1 ARG A 46 -8.070 -12.550 -9.910 1.00 0.00 N ATOM 453 NH2 ARG A 46 -10.170 -12.990 -9.200 1.00 0.00 N ATOM 0 H ARG A 46 -5.738 -8.208 -6.498 1.00 0.00 H new ATOM 0 HA ARG A 46 -8.158 -8.954 -5.230 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -6.420 -10.123 -7.448 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -7.889 -10.932 -6.941 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.175 -8.803 -7.416 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.698 -8.083 -8.025 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -8.830 -8.973 -9.957 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.506 -10.074 -9.636 1.00 0.00 H new ATOM 0 HE ARG A 46 -10.334 -10.567 -8.734 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.315 -11.900 -10.129 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.959 -13.545 -10.105 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -11.082 -12.691 -8.854 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.004 -13.973 -9.415 1.00 0.00 H new ATOM 460 N CYS A 47 -7.790 -11.050 -3.990 1.00 0.00 N ATOM 461 CA CYS A 47 -7.680 -12.250 -3.160 1.00 0.00 C ATOM 462 C CYS A 47 -8.900 -13.190 -3.270 1.00 0.00 C ATOM 463 O CYS A 47 -8.740 -14.380 -2.910 1.00 0.00 O ATOM 464 CB CYS A 47 -7.410 -11.810 -1.720 1.00 0.00 C ATOM 465 SG CYS A 47 -8.670 -10.680 -1.020 1.00 0.00 S ATOM 466 OXT CYS A 47 -9.960 -12.720 -3.730 1.00 0.00 O ATOM 0 H CYS A 47 -8.719 -10.629 -3.968 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.848 -12.852 -3.526 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.345 -12.696 -1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.438 -11.319 -1.680 1.00 0.00 H new TER 468 CYS A 47