USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 0 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 43 CYS SG : rot 170:sc= 0.771 USER MOD Set 1.2: A 56 CYS SG : rot 145:sc= 1.13 USER MOD Set 2.1: A 37 CYS SG : rot 7:sc= 0.167 USER MOD Set 2.2: A 53 CYS SG : rot -39:sc= -2.4! USER MOD Set 3.1: A 13 TYR OH : rot 180:sc= 0.933 USER MOD Set 3.2: A 26 LYS NZ :NH3+ -135:sc= 0.971 (180deg=-0.609) USER MOD Set 4.1: A 1 CYS SG : rot -144:sc= -1.25 USER MOD Set 4.2: A 4 CYS SG : rot -110:sc= -0.566 USER MOD Set 4.3: A 18 CYS SG : rot 19:sc= 1.48 USER MOD Set 4.4: A 21 CYS SG : rot 180:sc= 1.14 USER MOD Set 5.1: A 9 SER OG : rot 160:sc= -0.0789 USER MOD Set 5.2: A 12 HIS : no HD1:sc= 0.284 K(o=0.92,f=-1.2) USER MOD Set 5.3: A 22 LYS NZ :NH3+ -134:sc= 0.716 (180deg=-0.000615) USER MOD Single : A 1 CYS N :NH3+ 165:sc= -0.504 (180deg=-0.847) USER MOD Single : A 5 SER OG : rot -21:sc= 1.15 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.112 K(o=-0.11,f=-0.86) USER MOD Single : A 33 HIS : no HD1:sc= -0.266 X(o=-0.27,f=-0.0022) USER MOD Single : A 34 ASN : amide:sc= -0.135 K(o=-0.14,f=-2.5!) USER MOD Single : A 35 TYR OH : rot 120:sc= 2.06 USER MOD Single : A 47 LYS NZ :NH3+ 150:sc= -0.656 (180deg=-2.26!) USER MOD Single : A 51 LYS NZ :NH3+ 175:sc= 0.709 (180deg=0.689) USER MOD Single : A 52 ASN :FLIP amide:sc= -0.0349 F(o=-4.7!,f=-0.035) USER MOD Single : A 58 TYR OH : rot 30:sc= -0.485 USER MOD Single : A 60 LYS NZ :NH3+ 146:sc= -3.63! (180deg=-4.89!) USER MOD Single : A 61 CYS SG : rot 59:sc= -2.07! USER MOD Single : A 63 GLN : amide:sc= -1.39 K(o=-1.4,f=-8.1!) USER MOD Single : A 66 MET CE :methyl -142:sc= -8.72! (180deg=-10.3!) USER MOD Single : A 67 ASN : amide:sc= 0.309 K(o=0.31,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.800 3.520 -9.330 1.00 0.00 N ATOM 2 CA CYS A 1 -1.460 3.620 -7.900 1.00 0.00 C ATOM 3 C CYS A 1 -0.940 5.070 -7.750 1.00 0.00 C ATOM 4 O CYS A 1 0.160 5.390 -8.190 1.00 0.00 O ATOM 5 CB CYS A 1 -0.600 2.600 -7.330 1.00 0.00 C ATOM 6 SG CYS A 1 0.050 2.560 -5.590 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.919 2.520 -9.589 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.686 4.033 -9.513 1.00 0.00 H new ATOM 0 H3 CYS A 1 -1.035 3.937 -9.899 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.341 3.411 -7.293 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.132 1.658 -7.466 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.280 2.565 -7.973 1.00 0.00 H new ATOM 0 HG CYS A 1 1.254 2.071 -5.588 1.00 0.00 H new ATOM 7 N LEU A 2 -1.670 5.790 -6.910 1.00 0.00 N ATOM 8 CA LEU A 2 -1.360 7.150 -6.430 1.00 0.00 C ATOM 9 C LEU A 2 0.120 7.260 -6.000 1.00 0.00 C ATOM 10 O LEU A 2 0.740 8.320 -6.100 1.00 0.00 O ATOM 11 CB LEU A 2 -2.360 7.450 -5.330 1.00 0.00 C ATOM 12 CG LEU A 2 -3.080 8.420 -6.250 1.00 0.00 C ATOM 13 CD1 LEU A 2 -4.570 8.570 -5.990 1.00 0.00 C ATOM 14 CD2 LEU A 2 -2.390 9.750 -6.410 1.00 0.00 C ATOM 0 H LEU A 2 -2.541 5.432 -6.519 1.00 0.00 H new ATOM 0 HA LEU A 2 -1.462 7.903 -7.212 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.956 6.596 -5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.934 7.899 -4.433 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.010 7.925 -7.219 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.993 9.283 -6.698 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.060 7.604 -6.112 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.727 8.931 -4.973 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.970 10.382 -7.082 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -2.306 10.236 -5.438 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.394 9.596 -6.826 1.00 0.00 H new ATOM 15 N VAL A 3 0.620 6.120 -5.550 1.00 0.00 N ATOM 16 CA VAL A 3 1.970 5.950 -5.000 1.00 0.00 C ATOM 17 C VAL A 3 3.020 5.770 -6.130 1.00 0.00 C ATOM 18 O VAL A 3 3.900 6.580 -6.390 1.00 0.00 O ATOM 19 CB VAL A 3 2.170 4.930 -3.910 1.00 0.00 C ATOM 20 CG1 VAL A 3 3.530 4.430 -3.470 1.00 0.00 C ATOM 21 CG2 VAL A 3 1.390 5.380 -2.690 1.00 0.00 C ATOM 0 H VAL A 3 0.084 5.252 -5.555 1.00 0.00 H new ATOM 0 HA VAL A 3 2.124 6.892 -4.473 1.00 0.00 H new ATOM 0 HB VAL A 3 1.821 4.035 -4.426 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.408 3.700 -2.670 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.036 3.962 -4.314 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.126 5.268 -3.109 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.521 4.655 -1.887 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.756 6.353 -2.363 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.332 5.456 -2.942 1.00 0.00 H new ATOM 22 N CYS A 4 2.940 4.530 -6.610 1.00 0.00 N ATOM 23 CA CYS A 4 3.910 3.850 -7.490 1.00 0.00 C ATOM 24 C CYS A 4 3.630 4.030 -9.010 1.00 0.00 C ATOM 25 O CYS A 4 4.430 3.590 -9.830 1.00 0.00 O ATOM 26 CB CYS A 4 4.370 2.490 -7.140 1.00 0.00 C ATOM 27 SG CYS A 4 3.140 1.110 -7.150 1.00 0.00 S ATOM 0 H CYS A 4 2.148 3.928 -6.385 1.00 0.00 H new ATOM 0 HA CYS A 4 4.799 4.431 -7.247 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.171 2.224 -7.829 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.809 2.535 -6.143 1.00 0.00 H new ATOM 0 HG CYS A 4 2.915 0.720 -5.930 1.00 0.00 H new ATOM 28 N SER A 5 2.360 4.270 -9.280 1.00 0.00 N ATOM 29 CA SER A 5 1.730 4.480 -10.610 1.00 0.00 C ATOM 30 C SER A 5 1.330 3.260 -11.440 1.00 0.00 C ATOM 31 O SER A 5 0.740 3.370 -12.510 1.00 0.00 O ATOM 32 CB SER A 5 2.490 5.500 -11.470 1.00 0.00 C ATOM 33 OG SER A 5 3.700 4.940 -11.990 1.00 0.00 O ATOM 0 H SER A 5 1.672 4.332 -8.530 1.00 0.00 H new ATOM 0 HA SER A 5 0.765 4.884 -10.304 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.856 5.830 -12.293 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.722 6.382 -10.873 1.00 0.00 H new ATOM 0 HG SER A 5 3.966 4.171 -11.444 1.00 0.00 H new ATOM 34 N ASP A 6 1.330 2.150 -10.700 1.00 0.00 N ATOM 35 CA ASP A 6 0.900 0.790 -11.110 1.00 0.00 C ATOM 36 C ASP A 6 -0.640 0.900 -11.020 1.00 0.00 C ATOM 37 O ASP A 6 -1.140 0.730 -9.920 1.00 0.00 O ATOM 38 CB ASP A 6 1.490 -0.130 -10.040 1.00 0.00 C ATOM 39 CG ASP A 6 1.210 -1.610 -10.330 1.00 0.00 C ATOM 40 OD1 ASP A 6 1.770 -2.120 -11.320 1.00 0.00 O ATOM 41 OD2 ASP A 6 0.460 -2.210 -9.530 1.00 0.00 O ATOM 0 H ASP A 6 1.650 2.166 -9.732 1.00 0.00 H new ATOM 0 HA ASP A 6 1.204 0.424 -12.091 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.567 0.029 -9.980 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.074 0.133 -9.067 1.00 0.00 H new ATOM 42 N GLU A 7 -1.300 1.580 -11.960 1.00 0.00 N ATOM 43 CA GLU A 7 -2.770 1.680 -12.000 1.00 0.00 C ATOM 44 C GLU A 7 -3.670 0.730 -11.220 1.00 0.00 C ATOM 45 O GLU A 7 -3.420 -0.420 -10.860 1.00 0.00 O ATOM 46 CB GLU A 7 -3.080 1.930 -13.480 1.00 0.00 C ATOM 47 CG GLU A 7 -4.240 2.930 -13.610 1.00 0.00 C ATOM 48 CD GLU A 7 -3.870 4.370 -13.240 1.00 0.00 C ATOM 49 OE1 GLU A 7 -3.380 5.090 -14.130 1.00 0.00 O ATOM 50 OE2 GLU A 7 -4.070 4.680 -12.040 1.00 0.00 O ATOM 0 H GLU A 7 -0.835 2.079 -12.718 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.084 2.492 -11.344 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.196 2.318 -13.985 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.341 0.992 -13.969 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.607 2.913 -14.636 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.061 2.602 -12.973 1.00 0.00 H new ATOM 51 N ALA A 8 -4.530 1.590 -10.700 1.00 0.00 N ATOM 52 CA ALA A 8 -5.490 1.410 -9.600 1.00 0.00 C ATOM 53 C ALA A 8 -6.950 1.480 -10.130 1.00 0.00 C ATOM 54 O ALA A 8 -7.210 2.030 -11.200 1.00 0.00 O ATOM 55 CB ALA A 8 -4.990 2.640 -8.920 1.00 0.00 C ATOM 0 H ALA A 8 -4.586 2.538 -11.073 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.535 0.492 -9.014 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.546 2.796 -7.996 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.931 2.524 -8.691 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.127 3.500 -9.576 1.00 0.00 H new ATOM 56 N SER A 9 -7.840 1.140 -9.200 1.00 0.00 N ATOM 57 CA SER A 9 -9.290 1.160 -9.440 1.00 0.00 C ATOM 58 C SER A 9 -9.980 2.030 -8.390 1.00 0.00 C ATOM 59 O SER A 9 -9.840 1.810 -7.190 1.00 0.00 O ATOM 60 CB SER A 9 -9.870 -0.260 -9.390 1.00 0.00 C ATOM 61 OG SER A 9 -11.270 -0.200 -9.640 1.00 0.00 O ATOM 0 H SER A 9 -7.582 0.843 -8.259 1.00 0.00 H new ATOM 0 HA SER A 9 -9.466 1.575 -10.432 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.382 -0.892 -10.132 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.681 -0.709 -8.415 1.00 0.00 H new ATOM 0 HG SER A 9 -11.589 -1.081 -9.926 1.00 0.00 H new ATOM 62 N GLY A 10 -10.750 2.980 -8.910 1.00 0.00 N ATOM 63 CA GLY A 10 -11.510 3.980 -8.130 1.00 0.00 C ATOM 64 C GLY A 10 -12.590 3.390 -7.220 1.00 0.00 C ATOM 65 O GLY A 10 -12.880 2.190 -7.240 1.00 0.00 O ATOM 0 H GLY A 10 -10.874 3.088 -9.917 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.812 4.553 -7.519 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.978 4.681 -8.821 1.00 0.00 H new ATOM 66 N CYS A 11 -13.200 4.300 -6.470 1.00 0.00 N ATOM 67 CA CYS A 11 -14.280 4.060 -5.490 1.00 0.00 C ATOM 68 C CYS A 11 -13.810 3.360 -4.210 1.00 0.00 C ATOM 69 O CYS A 11 -14.040 3.880 -3.120 1.00 0.00 O ATOM 70 CB CYS A 11 -15.500 3.350 -6.070 1.00 0.00 C ATOM 71 SG CYS A 11 -16.300 4.280 -7.420 1.00 0.00 S ATOM 0 H CYS A 11 -12.947 5.287 -6.524 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.595 5.066 -5.214 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -15.199 2.370 -6.441 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -16.226 3.181 -5.275 1.00 0.00 H new ATOM 0 HG CYS A 11 -17.324 3.611 -7.860 1.00 0.00 H new ATOM 72 N HIS A 12 -13.170 2.200 -4.350 1.00 0.00 N ATOM 73 CA HIS A 12 -12.630 1.440 -3.220 1.00 0.00 C ATOM 74 C HIS A 12 -11.610 2.310 -2.480 1.00 0.00 C ATOM 75 O HIS A 12 -10.650 2.790 -3.080 1.00 0.00 O ATOM 76 CB HIS A 12 -11.830 0.200 -3.620 1.00 0.00 C ATOM 77 CG HIS A 12 -12.350 -0.450 -4.910 1.00 0.00 C ATOM 78 ND1 HIS A 12 -11.750 -0.530 -6.090 1.00 0.00 N ATOM 79 CD2 HIS A 12 -13.580 -0.920 -5.030 1.00 0.00 C ATOM 80 CE1 HIS A 12 -12.600 -1.100 -6.940 1.00 0.00 C ATOM 81 NE2 HIS A 12 -13.730 -1.350 -6.290 1.00 0.00 N ATOM 0 H HIS A 12 -13.010 1.757 -5.255 1.00 0.00 H new ATOM 0 HA HIS A 12 -13.502 1.147 -2.636 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.784 0.475 -3.753 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -11.868 -0.529 -2.810 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -14.329 -0.952 -4.252 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -12.404 -1.321 -7.979 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -14.563 -1.791 -6.680 1.00 0.00 H new ATOM 82 N TYR A 13 -11.910 2.560 -1.200 1.00 0.00 N ATOM 83 CA TYR A 13 -10.990 3.330 -0.320 1.00 0.00 C ATOM 84 C TYR A 13 -10.960 4.800 -0.780 1.00 0.00 C ATOM 85 O TYR A 13 -10.300 5.580 -0.110 1.00 0.00 O ATOM 86 CB TYR A 13 -9.690 2.650 -0.150 1.00 0.00 C ATOM 87 CG TYR A 13 -9.790 1.250 0.440 1.00 0.00 C ATOM 88 CD1 TYR A 13 -10.170 1.010 1.730 1.00 0.00 C ATOM 89 CD2 TYR A 13 -9.720 0.300 -0.530 1.00 0.00 C ATOM 90 CE1 TYR A 13 -10.710 -0.260 2.040 1.00 0.00 C ATOM 91 CE2 TYR A 13 -10.220 -1.000 -0.270 1.00 0.00 C ATOM 92 CZ TYR A 13 -10.710 -1.240 1.020 1.00 0.00 C ATOM 93 OH TYR A 13 -11.140 -2.490 1.250 1.00 0.00 O ATOM 0 H TYR A 13 -12.768 2.250 -0.745 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.362 3.361 0.704 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.195 2.589 -1.119 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.056 3.259 0.494 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.061 1.768 2.491 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.287 0.534 -1.491 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.108 -0.474 3.021 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.223 -1.768 -1.029 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.065 -3.018 0.428 1.00 0.00 H new ATOM 94 N GLY A 14 -11.750 5.170 -1.800 1.00 0.00 N ATOM 95 CA GLY A 14 -11.700 6.470 -2.480 1.00 0.00 C ATOM 96 C GLY A 14 -10.390 6.560 -3.270 1.00 0.00 C ATOM 97 O GLY A 14 -10.360 6.600 -4.500 1.00 0.00 O ATOM 0 H GLY A 14 -12.464 4.551 -2.185 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.553 6.580 -3.149 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.759 7.280 -1.753 1.00 0.00 H new ATOM 98 N VAL A 15 -9.330 6.450 -2.480 1.00 0.00 N ATOM 99 CA VAL A 15 -7.880 6.480 -2.780 1.00 0.00 C ATOM 100 C VAL A 15 -7.520 5.180 -3.530 1.00 0.00 C ATOM 101 O VAL A 15 -6.970 4.230 -2.980 1.00 0.00 O ATOM 102 CB VAL A 15 -7.070 7.150 -1.700 1.00 0.00 C ATOM 103 CG1 VAL A 15 -5.680 7.330 -2.250 1.00 0.00 C ATOM 104 CG2 VAL A 15 -7.580 8.480 -1.390 1.00 0.00 C ATOM 0 H VAL A 15 -9.473 6.320 -1.478 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.523 7.195 -3.521 1.00 0.00 H new ATOM 0 HB VAL A 15 -7.107 6.540 -0.797 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.052 7.814 -1.501 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.260 6.356 -2.502 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.720 7.951 -3.145 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.970 8.930 -0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.540 9.102 -2.284 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.612 8.403 -1.047 1.00 0.00 H new ATOM 105 N LEU A 16 -7.260 5.590 -4.760 1.00 0.00 N ATOM 106 CA LEU A 16 -6.900 4.690 -5.850 1.00 0.00 C ATOM 107 C LEU A 16 -5.420 4.410 -6.130 1.00 0.00 C ATOM 108 O LEU A 16 -4.670 5.150 -6.760 1.00 0.00 O ATOM 109 CB LEU A 16 -7.720 4.940 -7.130 1.00 0.00 C ATOM 110 CG LEU A 16 -7.490 6.360 -7.610 1.00 0.00 C ATOM 111 CD1 LEU A 16 -7.090 6.260 -9.080 1.00 0.00 C ATOM 112 CD2 LEU A 16 -8.670 7.290 -7.320 1.00 0.00 C ATOM 0 H LEU A 16 -7.293 6.571 -5.037 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.200 3.733 -5.423 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.429 4.231 -7.905 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.780 4.779 -6.933 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.685 6.840 -7.054 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.912 7.259 -9.477 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.180 5.666 -9.170 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.892 5.783 -9.644 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.443 8.291 -7.688 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.562 6.913 -7.820 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.846 7.330 -6.245 1.00 0.00 H new ATOM 113 N THR A 17 -5.000 3.600 -5.170 1.00 0.00 N ATOM 114 CA THR A 17 -3.720 2.880 -5.090 1.00 0.00 C ATOM 115 C THR A 17 -4.090 1.560 -5.800 1.00 0.00 C ATOM 116 O THR A 17 -5.250 1.160 -5.920 1.00 0.00 O ATOM 117 CB THR A 17 -3.210 2.730 -3.700 1.00 0.00 C ATOM 118 OG1 THR A 17 -3.970 1.860 -2.830 1.00 0.00 O ATOM 119 CG2 THR A 17 -2.950 4.010 -2.880 1.00 0.00 C ATOM 0 H THR A 17 -5.586 3.408 -4.358 1.00 0.00 H new ATOM 0 HA THR A 17 -2.876 3.393 -5.552 1.00 0.00 H new ATOM 0 HB THR A 17 -2.255 2.281 -3.972 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.548 1.832 -1.946 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.582 3.740 -1.890 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.206 4.623 -3.389 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.878 4.573 -2.781 1.00 0.00 H new ATOM 120 N CYS A 18 -3.050 0.870 -6.250 1.00 0.00 N ATOM 121 CA CYS A 18 -3.270 -0.390 -6.970 1.00 0.00 C ATOM 122 C CYS A 18 -4.010 -1.440 -6.130 1.00 0.00 C ATOM 123 O CYS A 18 -3.800 -1.560 -4.930 1.00 0.00 O ATOM 124 CB CYS A 18 -2.120 -1.150 -7.580 1.00 0.00 C ATOM 125 SG CYS A 18 -0.620 -1.370 -6.540 1.00 0.00 S ATOM 0 H CYS A 18 -2.074 1.144 -6.138 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.833 0.041 -7.798 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.481 -2.138 -7.867 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.825 -0.640 -8.497 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.924 -1.170 -5.292 1.00 0.00 H new ATOM 126 N GLY A 19 -4.750 -2.260 -6.870 1.00 0.00 N ATOM 127 CA GLY A 19 -5.550 -3.420 -6.440 1.00 0.00 C ATOM 128 C GLY A 19 -5.360 -3.870 -5.000 1.00 0.00 C ATOM 129 O GLY A 19 -6.230 -3.690 -4.140 1.00 0.00 O ATOM 0 H GLY A 19 -4.816 -2.124 -7.879 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.604 -3.184 -6.589 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.316 -4.259 -7.095 1.00 0.00 H new ATOM 130 N SER A 20 -4.230 -4.530 -4.770 1.00 0.00 N ATOM 131 CA SER A 20 -3.880 -4.990 -3.410 1.00 0.00 C ATOM 132 C SER A 20 -3.740 -3.950 -2.300 1.00 0.00 C ATOM 133 O SER A 20 -4.680 -3.920 -1.520 1.00 0.00 O ATOM 134 CB SER A 20 -2.650 -5.900 -3.430 1.00 0.00 C ATOM 135 OG SER A 20 -1.520 -5.190 -3.940 1.00 0.00 O ATOM 0 H SER A 20 -3.543 -4.761 -5.488 1.00 0.00 H new ATOM 0 HA SER A 20 -4.781 -5.534 -3.127 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.438 -6.260 -2.423 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.847 -6.777 -4.047 1.00 0.00 H new ATOM 0 HG SER A 20 -0.738 -5.781 -3.947 1.00 0.00 H new ATOM 136 N CYS A 21 -2.940 -2.900 -2.510 1.00 0.00 N ATOM 137 CA CYS A 21 -2.600 -1.890 -1.490 1.00 0.00 C ATOM 138 C CYS A 21 -3.770 -1.270 -0.730 1.00 0.00 C ATOM 139 O CYS A 21 -3.730 -1.130 0.490 1.00 0.00 O ATOM 140 CB CYS A 21 -1.880 -0.690 -2.120 1.00 0.00 C ATOM 141 SG CYS A 21 -0.440 -1.010 -3.200 1.00 0.00 S ATOM 0 H CYS A 21 -2.499 -2.720 -3.412 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.993 -2.469 -0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.613 -0.130 -2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.550 -0.038 -1.311 1.00 0.00 H new ATOM 0 HG CYS A 21 0.033 0.119 -3.639 1.00 0.00 H new ATOM 142 N LYS A 22 -4.890 -1.140 -1.450 1.00 0.00 N ATOM 143 CA LYS A 22 -6.140 -0.570 -0.960 1.00 0.00 C ATOM 144 C LYS A 22 -6.840 -1.500 0.050 1.00 0.00 C ATOM 145 O LYS A 22 -6.830 -1.250 1.250 1.00 0.00 O ATOM 146 CB LYS A 22 -6.890 -0.120 -2.210 1.00 0.00 C ATOM 147 CG LYS A 22 -7.570 -1.180 -3.070 1.00 0.00 C ATOM 148 CD LYS A 22 -8.020 -0.500 -4.380 1.00 0.00 C ATOM 149 CE LYS A 22 -8.480 -1.460 -5.480 1.00 0.00 C ATOM 150 NZ LYS A 22 -9.590 -2.330 -5.070 1.00 0.00 N ATOM 0 H LYS A 22 -4.948 -1.441 -2.423 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.028 0.312 -0.329 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.652 0.595 -1.900 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.186 0.419 -2.843 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.884 -2.000 -3.281 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.426 -1.607 -2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.835 0.188 -4.154 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.194 0.100 -4.763 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.785 -0.882 -6.352 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.637 -2.079 -5.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.390 -3.308 -5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.697 -2.292 -4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.469 -2.007 -5.522 1.00 0.00 H new ATOM 151 N VAL A 23 -7.070 -2.730 -0.390 1.00 0.00 N ATOM 152 CA VAL A 23 -7.750 -3.790 0.370 1.00 0.00 C ATOM 153 C VAL A 23 -6.820 -4.270 1.500 1.00 0.00 C ATOM 154 O VAL A 23 -7.220 -4.600 2.620 1.00 0.00 O ATOM 155 CB VAL A 23 -8.100 -5.080 -0.390 1.00 0.00 C ATOM 156 CG1 VAL A 23 -9.220 -5.790 0.330 1.00 0.00 C ATOM 157 CG2 VAL A 23 -8.470 -4.710 -1.780 1.00 0.00 C ATOM 0 H VAL A 23 -6.781 -3.036 -1.319 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.680 -3.313 0.678 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.253 -5.765 -0.429 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.473 -6.706 -0.204 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.903 -6.037 1.343 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -10.095 -5.141 0.372 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.723 -5.610 -2.341 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.330 -4.040 -1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.629 -4.208 -2.259 1.00 0.00 H new ATOM 158 N PHE A 24 -5.570 -4.330 1.080 1.00 0.00 N ATOM 159 CA PHE A 24 -4.390 -4.770 1.820 1.00 0.00 C ATOM 160 C PHE A 24 -4.350 -4.100 3.200 1.00 0.00 C ATOM 161 O PHE A 24 -4.540 -4.790 4.180 1.00 0.00 O ATOM 162 CB PHE A 24 -3.170 -4.200 1.030 1.00 0.00 C ATOM 163 CG PHE A 24 -1.810 -4.230 1.640 1.00 0.00 C ATOM 164 CD1 PHE A 24 -1.580 -3.380 2.730 1.00 0.00 C ATOM 165 CD2 PHE A 24 -0.960 -4.180 0.560 1.00 0.00 C ATOM 166 CE1 PHE A 24 -0.620 -2.360 2.690 1.00 0.00 C ATOM 167 CE2 PHE A 24 0.170 -3.330 0.550 1.00 0.00 C ATOM 168 CZ PHE A 24 0.330 -2.480 1.680 1.00 0.00 C ATOM 0 H PHE A 24 -5.328 -4.049 0.130 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.390 -5.854 1.931 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.114 -4.740 0.085 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.395 -3.161 0.790 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.161 -3.515 3.630 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.160 -4.803 -0.299 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.617 -1.540 3.392 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.873 -3.326 -0.270 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.236 -1.897 1.758 1.00 0.00 H new ATOM 169 N PHE A 25 -4.480 -2.770 3.140 1.00 0.00 N ATOM 170 CA PHE A 25 -4.370 -1.820 4.280 1.00 0.00 C ATOM 171 C PHE A 25 -5.400 -2.350 5.280 1.00 0.00 C ATOM 172 O PHE A 25 -5.060 -3.090 6.180 1.00 0.00 O ATOM 173 CB PHE A 25 -4.680 -0.470 3.690 1.00 0.00 C ATOM 174 CG PHE A 25 -4.680 0.570 4.800 1.00 0.00 C ATOM 175 CD1 PHE A 25 -3.560 0.740 5.620 1.00 0.00 C ATOM 176 CD2 PHE A 25 -5.850 1.280 5.000 1.00 0.00 C ATOM 177 CE1 PHE A 25 -3.640 1.690 6.650 1.00 0.00 C ATOM 178 CE2 PHE A 25 -5.850 2.360 5.910 1.00 0.00 C ATOM 179 CZ PHE A 25 -4.770 2.490 6.800 1.00 0.00 C ATOM 0 H PHE A 25 -4.674 -2.293 2.260 1.00 0.00 H new ATOM 0 HA PHE A 25 -3.410 -1.731 4.788 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.940 -0.212 2.933 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.650 -0.490 3.194 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -2.663 0.159 5.466 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.751 1.012 4.468 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.813 1.802 7.336 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -6.663 3.071 5.922 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.817 3.212 7.602 1.00 0.00 H new ATOM 180 N LYS A 26 -6.620 -2.350 4.750 1.00 0.00 N ATOM 181 CA LYS A 26 -7.900 -2.690 5.350 1.00 0.00 C ATOM 182 C LYS A 26 -7.690 -4.040 6.190 1.00 0.00 C ATOM 183 O LYS A 26 -7.750 -4.030 7.410 1.00 0.00 O ATOM 184 CB LYS A 26 -8.920 -2.640 4.380 1.00 0.00 C ATOM 185 CG LYS A 26 -10.360 -2.520 4.820 1.00 0.00 C ATOM 186 CD LYS A 26 -11.230 -3.790 5.020 1.00 0.00 C ATOM 187 CE LYS A 26 -11.900 -4.300 3.740 1.00 0.00 C ATOM 188 NZ LYS A 26 -12.870 -3.300 3.270 1.00 0.00 N ATOM 0 H LYS A 26 -6.745 -2.079 3.775 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.263 -1.967 6.080 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.707 -1.795 3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.838 -3.542 3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.364 -1.975 5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.869 -1.893 4.088 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.606 -4.583 5.431 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.001 -3.576 5.760 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.149 -4.485 2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.401 -5.249 3.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.756 -3.775 3.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.059 -2.616 4.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.482 -2.801 2.444 1.00 0.00 H new ATOM 189 N ARG A 27 -7.310 -5.100 5.480 1.00 0.00 N ATOM 190 CA ARG A 27 -7.040 -6.430 6.040 1.00 0.00 C ATOM 191 C ARG A 27 -5.870 -6.550 7.030 1.00 0.00 C ATOM 192 O ARG A 27 -5.920 -7.260 8.030 1.00 0.00 O ATOM 193 CB ARG A 27 -6.840 -7.500 4.960 1.00 0.00 C ATOM 194 CG ARG A 27 -8.100 -7.680 4.110 1.00 0.00 C ATOM 195 CD ARG A 27 -7.890 -8.820 3.120 1.00 0.00 C ATOM 196 NE ARG A 27 -9.060 -8.910 2.230 1.00 0.00 N ATOM 197 CZ ARG A 27 -9.090 -9.380 0.980 1.00 0.00 C ATOM 198 NH1 ARG A 27 -7.990 -9.810 0.350 1.00 0.00 N ATOM 199 NH2 ARG A 27 -10.240 -9.410 0.300 1.00 0.00 N ATOM 0 H ARG A 27 -7.176 -5.060 4.470 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.954 -6.598 6.610 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.004 -7.220 4.319 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.578 -8.448 5.430 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.956 -7.894 4.751 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.325 -6.757 3.575 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.986 -8.648 2.536 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.751 -9.760 3.654 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.946 -8.576 2.610 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.088 -9.786 0.825 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.054 -10.162 -0.605 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.099 -9.073 0.735 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.259 -9.770 -0.654 1.00 0.00 H new ATOM 200 N ALA A 28 -4.800 -5.840 6.700 1.00 0.00 N ATOM 201 CA ALA A 28 -3.500 -5.650 7.360 1.00 0.00 C ATOM 202 C ALA A 28 -3.800 -4.990 8.740 1.00 0.00 C ATOM 203 O ALA A 28 -3.270 -5.380 9.770 1.00 0.00 O ATOM 204 CB ALA A 28 -2.640 -4.860 6.460 1.00 0.00 C ATOM 0 H ALA A 28 -4.822 -5.301 5.834 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.952 -6.572 7.553 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.668 -4.705 6.928 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.509 -5.395 5.520 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.107 -3.894 6.266 1.00 0.00 H new ATOM 205 N VAL A 29 -4.660 -3.980 8.630 1.00 0.00 N ATOM 206 CA VAL A 29 -5.240 -3.010 9.580 1.00 0.00 C ATOM 207 C VAL A 29 -5.720 -3.920 10.760 1.00 0.00 C ATOM 208 O VAL A 29 -5.010 -4.260 11.700 1.00 0.00 O ATOM 209 CB VAL A 29 -6.120 -1.880 9.220 1.00 0.00 C ATOM 210 CG1 VAL A 29 -6.310 -0.970 10.400 1.00 0.00 C ATOM 211 CG2 VAL A 29 -5.350 -1.090 8.200 1.00 0.00 C ATOM 0 H VAL A 29 -5.037 -3.785 7.703 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.455 -2.282 9.785 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.089 -2.241 8.874 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.961 -0.142 10.120 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.764 -1.527 11.220 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -5.343 -0.580 10.718 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.941 -0.231 7.883 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.414 -0.744 8.638 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.136 -1.721 7.337 1.00 0.00 H new ATOM 212 N GLU A 30 -6.700 -4.590 10.180 1.00 0.00 N ATOM 213 CA GLU A 30 -7.580 -5.600 10.790 1.00 0.00 C ATOM 214 C GLU A 30 -6.810 -6.660 11.580 1.00 0.00 C ATOM 215 O GLU A 30 -7.270 -7.060 12.640 1.00 0.00 O ATOM 216 CB GLU A 30 -8.360 -6.240 9.630 1.00 0.00 C ATOM 217 CG GLU A 30 -9.860 -6.170 9.580 1.00 0.00 C ATOM 218 CD GLU A 30 -10.370 -5.430 8.340 1.00 0.00 C ATOM 219 OE1 GLU A 30 -10.450 -6.090 7.280 1.00 0.00 O ATOM 220 OE2 GLU A 30 -10.660 -4.220 8.470 1.00 0.00 O ATOM 0 H GLU A 30 -6.927 -4.439 9.197 1.00 0.00 H new ATOM 0 HA GLU A 30 -8.242 -5.129 11.517 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.988 -5.793 8.708 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.088 -7.295 9.605 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.268 -7.181 9.590 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.227 -5.669 10.475 1.00 0.00 H new ATOM 221 N GLY A 31 -5.750 -7.180 10.960 1.00 0.00 N ATOM 222 CA GLY A 31 -4.850 -8.180 11.530 1.00 0.00 C ATOM 223 C GLY A 31 -3.930 -7.660 12.650 1.00 0.00 C ATOM 224 O GLY A 31 -4.130 -8.030 13.810 1.00 0.00 O ATOM 0 H GLY A 31 -5.486 -6.906 10.014 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -5.447 -9.003 11.923 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.231 -8.588 10.731 1.00 0.00 H new ATOM 225 N GLN A 32 -2.980 -6.790 12.320 1.00 0.00 N ATOM 226 CA GLN A 32 -2.010 -6.290 13.310 1.00 0.00 C ATOM 227 C GLN A 32 -1.310 -4.950 13.090 1.00 0.00 C ATOM 228 O GLN A 32 -0.540 -4.500 13.940 1.00 0.00 O ATOM 229 CB GLN A 32 -0.960 -7.380 13.560 1.00 0.00 C ATOM 230 CG GLN A 32 0.030 -7.620 12.410 1.00 0.00 C ATOM 231 CD GLN A 32 -0.600 -7.990 11.060 1.00 0.00 C ATOM 232 OE1 GLN A 32 -1.350 -8.950 10.900 1.00 0.00 O ATOM 233 NE2 GLN A 32 -0.250 -7.240 10.030 1.00 0.00 N ATOM 0 H GLN A 32 -2.855 -6.413 11.380 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.645 -6.063 14.166 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.395 -7.117 14.454 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.477 -8.316 13.773 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.630 -6.720 12.276 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.713 -8.417 12.703 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.373 -6.444 10.167 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.603 -7.457 9.098 1.00 0.00 H new ATOM 234 N HIS A 33 -1.650 -4.300 11.990 1.00 0.00 N ATOM 235 CA HIS A 33 -1.090 -3.020 11.490 1.00 0.00 C ATOM 236 C HIS A 33 0.360 -3.210 11.030 1.00 0.00 C ATOM 237 O HIS A 33 0.690 -3.000 9.870 1.00 0.00 O ATOM 238 CB HIS A 33 -1.140 -1.800 12.400 1.00 0.00 C ATOM 239 CG HIS A 33 -2.440 -1.730 13.190 1.00 0.00 C ATOM 240 ND1 HIS A 33 -2.830 -2.170 14.390 1.00 0.00 N ATOM 241 CD2 HIS A 33 -3.460 -1.250 12.550 1.00 0.00 C ATOM 242 CE1 HIS A 33 -4.130 -1.920 14.480 1.00 0.00 C ATOM 243 NE2 HIS A 33 -4.530 -1.340 13.350 1.00 0.00 N ATOM 0 H HIS A 33 -2.372 -4.663 11.368 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.776 -2.782 10.677 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.297 -1.828 13.091 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.031 -0.896 11.801 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.449 -0.848 11.548 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.759 -2.149 15.328 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.475 -1.023 13.134 1.00 0.00 H new ATOM 244 N ASN A 34 1.220 -3.570 12.000 1.00 0.00 N ATOM 245 CA ASN A 34 2.660 -3.830 11.810 1.00 0.00 C ATOM 246 C ASN A 34 2.780 -4.780 10.620 1.00 0.00 C ATOM 247 O ASN A 34 2.150 -5.830 10.600 1.00 0.00 O ATOM 248 CB ASN A 34 3.430 -4.180 13.070 1.00 0.00 C ATOM 249 CG ASN A 34 4.900 -4.620 12.850 1.00 0.00 C ATOM 250 OD1 ASN A 34 5.560 -4.270 11.880 1.00 0.00 O ATOM 251 ND2 ASN A 34 5.410 -5.450 13.750 1.00 0.00 N ATOM 0 H ASN A 34 0.923 -3.692 12.968 1.00 0.00 H new ATOM 0 HA ASN A 34 3.190 -2.910 11.565 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.423 -3.314 13.732 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.902 -4.981 13.587 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.360 -5.803 13.638 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.852 -5.735 14.555 1.00 0.00 H new ATOM 252 N TYR A 35 3.720 -4.480 9.730 1.00 0.00 N ATOM 253 CA TYR A 35 3.680 -5.190 8.440 1.00 0.00 C ATOM 254 C TYR A 35 5.070 -5.680 7.970 1.00 0.00 C ATOM 255 O TYR A 35 5.130 -6.420 6.990 1.00 0.00 O ATOM 256 CB TYR A 35 3.060 -4.240 7.450 1.00 0.00 C ATOM 257 CG TYR A 35 2.050 -4.900 6.560 1.00 0.00 C ATOM 258 CD1 TYR A 35 1.180 -5.980 6.810 1.00 0.00 C ATOM 259 CD2 TYR A 35 1.940 -4.080 5.470 1.00 0.00 C ATOM 260 CE1 TYR A 35 0.180 -6.210 5.850 1.00 0.00 C ATOM 261 CE2 TYR A 35 1.090 -4.420 4.420 1.00 0.00 C ATOM 262 CZ TYR A 35 0.230 -5.520 4.630 1.00 0.00 C ATOM 263 OH TYR A 35 -0.450 -6.060 3.590 1.00 0.00 O ATOM 0 H TYR A 35 4.472 -3.802 9.853 1.00 0.00 H new ATOM 0 HA TYR A 35 3.091 -6.102 8.538 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.582 -3.422 7.989 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.846 -3.800 6.836 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.277 -6.597 7.691 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.514 -3.166 5.424 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.618 -6.910 6.049 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.089 -3.869 3.491 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.130 -5.426 3.280 1.00 0.00 H new ATOM 264 N LEU A 36 6.130 -5.260 8.660 1.00 0.00 N ATOM 265 CA LEU A 36 7.550 -5.520 8.340 1.00 0.00 C ATOM 266 C LEU A 36 7.980 -5.020 6.950 1.00 0.00 C ATOM 267 O LEU A 36 7.480 -5.460 5.930 1.00 0.00 O ATOM 268 CB LEU A 36 7.950 -6.980 8.530 1.00 0.00 C ATOM 269 CG LEU A 36 9.480 -7.100 8.620 1.00 0.00 C ATOM 270 CD1 LEU A 36 10.060 -6.340 9.820 1.00 0.00 C ATOM 271 CD2 LEU A 36 9.860 -8.580 8.690 1.00 0.00 C ATOM 0 H LEU A 36 6.025 -4.698 9.505 1.00 0.00 H new ATOM 0 HA LEU A 36 8.096 -4.926 9.073 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.492 -7.376 9.437 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.579 -7.578 7.698 1.00 0.00 H new ATOM 0 HG LEU A 36 9.908 -6.643 7.728 1.00 0.00 H new ATOM 0 HD11 LEU A 36 11.143 -6.458 9.836 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.811 -5.282 9.735 1.00 0.00 H new ATOM 0 HD13 LEU A 36 9.638 -6.739 10.742 1.00 0.00 H new ATOM 0 HD21 LEU A 36 10.944 -8.675 8.754 1.00 0.00 H new ATOM 0 HD22 LEU A 36 9.404 -9.032 9.571 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.504 -9.090 7.795 1.00 0.00 H new ATOM 272 N CYS A 37 9.060 -4.250 6.890 1.00 0.00 N ATOM 273 CA CYS A 37 9.510 -3.650 5.630 1.00 0.00 C ATOM 274 C CYS A 37 10.400 -4.520 4.740 1.00 0.00 C ATOM 275 O CYS A 37 11.620 -4.490 4.840 1.00 0.00 O ATOM 276 CB CYS A 37 10.200 -2.320 5.980 1.00 0.00 C ATOM 277 SG CYS A 37 10.520 -1.190 4.580 1.00 0.00 S ATOM 0 H CYS A 37 9.643 -4.024 7.696 1.00 0.00 H new ATOM 0 HA CYS A 37 8.624 -3.511 5.011 1.00 0.00 H new ATOM 0 HB2 CYS A 37 9.584 -1.796 6.711 1.00 0.00 H new ATOM 0 HB3 CYS A 37 11.150 -2.543 6.465 1.00 0.00 H new ATOM 0 HG CYS A 37 9.958 -1.660 3.506 1.00 0.00 H new ATOM 314 N CYS A 43 13.330 -1.810 0.240 1.00 0.00 N ATOM 315 CA CYS A 43 12.090 -1.060 0.030 1.00 0.00 C ATOM 316 C CYS A 43 11.970 -0.150 -1.230 1.00 0.00 C ATOM 317 O CYS A 43 12.480 -0.470 -2.300 1.00 0.00 O ATOM 318 CB CYS A 43 11.660 -0.610 1.370 1.00 0.00 C ATOM 319 SG CYS A 43 11.850 1.140 1.910 1.00 0.00 S ATOM 0 HA CYS A 43 11.293 -1.686 -0.373 1.00 0.00 H new ATOM 0 HB2 CYS A 43 10.602 -0.856 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 43 12.193 -1.224 2.096 1.00 0.00 H new ATOM 0 HG CYS A 43 11.210 1.321 3.027 1.00 0.00 H new ATOM 320 N ILE A 44 11.040 0.780 -1.060 1.00 0.00 N ATOM 321 CA ILE A 44 10.610 1.810 -2.030 1.00 0.00 C ATOM 322 C ILE A 44 9.620 1.160 -3.020 1.00 0.00 C ATOM 323 O ILE A 44 9.940 0.250 -3.770 1.00 0.00 O ATOM 324 CB ILE A 44 11.680 2.710 -2.620 1.00 0.00 C ATOM 325 CG1 ILE A 44 12.500 3.180 -1.410 1.00 0.00 C ATOM 326 CG2 ILE A 44 10.980 3.810 -3.380 1.00 0.00 C ATOM 327 CD1 ILE A 44 11.960 4.330 -0.560 1.00 0.00 C ATOM 0 H ILE A 44 10.523 0.850 -0.184 1.00 0.00 H new ATOM 0 HA ILE A 44 10.085 2.587 -1.475 1.00 0.00 H new ATOM 0 HB ILE A 44 12.355 2.240 -3.336 1.00 0.00 H new ATOM 0 HG12 ILE A 44 12.642 2.322 -0.753 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.486 3.471 -1.772 1.00 0.00 H new ATOM 0 HG21 ILE A 44 11.721 4.478 -3.819 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.370 3.374 -4.172 1.00 0.00 H new ATOM 0 HG23 ILE A 44 10.342 4.373 -2.699 1.00 0.00 H new ATOM 0 HD11 ILE A 44 12.655 4.539 0.253 1.00 0.00 H new ATOM 0 HD12 ILE A 44 11.848 5.219 -1.180 1.00 0.00 H new ATOM 0 HD13 ILE A 44 10.991 4.052 -0.146 1.00 0.00 H new ATOM 328 N ILE A 45 8.450 1.800 -3.060 1.00 0.00 N ATOM 329 CA ILE A 45 7.360 1.420 -3.960 1.00 0.00 C ATOM 330 C ILE A 45 7.250 2.630 -4.890 1.00 0.00 C ATOM 331 O ILE A 45 6.640 3.640 -4.550 1.00 0.00 O ATOM 332 CB ILE A 45 5.990 1.260 -3.260 1.00 0.00 C ATOM 333 CG1 ILE A 45 5.920 1.040 -1.760 1.00 0.00 C ATOM 334 CG2 ILE A 45 5.110 0.260 -3.980 1.00 0.00 C ATOM 335 CD1 ILE A 45 6.870 0.020 -1.120 1.00 0.00 C ATOM 0 H ILE A 45 8.231 2.600 -2.466 1.00 0.00 H new ATOM 0 HA ILE A 45 7.576 0.459 -4.426 1.00 0.00 H new ATOM 0 HB ILE A 45 5.615 2.280 -3.348 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.093 2.001 -1.277 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.901 0.740 -1.517 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.156 0.174 -3.460 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.937 0.597 -5.002 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.603 -0.712 -3.997 1.00 0.00 H new ATOM 0 HD11 ILE A 45 6.693 -0.018 -0.045 1.00 0.00 H new ATOM 0 HD12 ILE A 45 6.691 -0.965 -1.552 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.902 0.316 -1.307 1.00 0.00 H new ATOM 336 N ASP A 46 7.960 2.580 -6.010 1.00 0.00 N ATOM 337 CA ASP A 46 8.000 3.740 -6.930 1.00 0.00 C ATOM 338 C ASP A 46 7.820 3.200 -8.360 1.00 0.00 C ATOM 339 O ASP A 46 8.070 2.030 -8.640 1.00 0.00 O ATOM 340 CB ASP A 46 9.000 4.820 -6.670 1.00 0.00 C ATOM 341 CG ASP A 46 10.500 4.520 -6.900 1.00 0.00 C ATOM 342 OD1 ASP A 46 10.760 3.540 -7.630 1.00 0.00 O ATOM 343 OD2 ASP A 46 11.340 5.330 -6.450 1.00 0.00 O ATOM 0 H ASP A 46 8.509 1.774 -6.310 1.00 0.00 H new ATOM 0 HA ASP A 46 7.159 4.399 -6.715 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.735 5.673 -7.295 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.882 5.136 -5.633 1.00 0.00 H new ATOM 344 N LYS A 47 7.750 4.160 -9.280 1.00 0.00 N ATOM 345 CA LYS A 47 7.600 3.920 -10.720 1.00 0.00 C ATOM 346 C LYS A 47 8.890 3.440 -11.410 1.00 0.00 C ATOM 347 O LYS A 47 8.920 3.240 -12.610 1.00 0.00 O ATOM 348 CB LYS A 47 6.940 5.170 -11.310 1.00 0.00 C ATOM 349 CG LYS A 47 7.750 6.370 -11.820 1.00 0.00 C ATOM 350 CD LYS A 47 8.200 7.330 -10.720 1.00 0.00 C ATOM 351 CE LYS A 47 9.570 6.930 -10.150 1.00 0.00 C ATOM 352 NZ LYS A 47 9.700 7.410 -8.770 1.00 0.00 N ATOM 0 H LYS A 47 7.797 5.151 -9.043 1.00 0.00 H new ATOM 0 HA LYS A 47 6.949 3.066 -10.909 1.00 0.00 H new ATOM 0 HB2 LYS A 47 6.324 4.833 -12.144 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.262 5.553 -10.548 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.629 6.003 -12.349 1.00 0.00 H new ATOM 0 HG3 LYS A 47 7.148 6.920 -12.544 1.00 0.00 H new ATOM 0 HD2 LYS A 47 8.252 8.343 -11.119 1.00 0.00 H new ATOM 0 HD3 LYS A 47 7.460 7.340 -9.919 1.00 0.00 H new ATOM 0 HE2 LYS A 47 9.682 5.846 -10.179 1.00 0.00 H new ATOM 0 HE3 LYS A 47 10.366 7.349 -10.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 10.318 6.767 -8.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 10.113 8.365 -8.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.761 7.440 -8.323 1.00 0.00 H new ATOM 353 N ILE A 48 9.930 3.270 -10.600 1.00 0.00 N ATOM 354 CA ILE A 48 11.240 2.720 -11.020 1.00 0.00 C ATOM 355 C ILE A 48 11.290 1.250 -10.560 1.00 0.00 C ATOM 356 O ILE A 48 11.390 0.320 -11.350 1.00 0.00 O ATOM 357 CB ILE A 48 12.380 3.510 -10.440 1.00 0.00 C ATOM 358 CG1 ILE A 48 12.720 4.930 -10.930 1.00 0.00 C ATOM 359 CG2 ILE A 48 13.770 2.870 -10.280 1.00 0.00 C ATOM 360 CD1 ILE A 48 13.070 5.190 -12.420 1.00 0.00 C ATOM 0 H ILE A 48 9.898 3.512 -9.610 1.00 0.00 H new ATOM 0 HA ILE A 48 11.345 2.784 -12.103 1.00 0.00 H new ATOM 0 HB ILE A 48 11.813 3.540 -9.510 1.00 0.00 H new ATOM 0 HG12 ILE A 48 11.870 5.567 -10.684 1.00 0.00 H new ATOM 0 HG13 ILE A 48 13.564 5.281 -10.336 1.00 0.00 H new ATOM 0 HG21 ILE A 48 14.457 3.596 -9.845 1.00 0.00 H new ATOM 0 HG22 ILE A 48 13.698 2.002 -9.625 1.00 0.00 H new ATOM 0 HG23 ILE A 48 14.142 2.558 -11.256 1.00 0.00 H new ATOM 0 HD11 ILE A 48 13.278 6.250 -12.565 1.00 0.00 H new ATOM 0 HD12 ILE A 48 13.949 4.606 -12.695 1.00 0.00 H new ATOM 0 HD13 ILE A 48 12.229 4.896 -13.048 1.00 0.00 H new ATOM 361 N ARG A 49 11.070 1.120 -9.250 1.00 0.00 N ATOM 362 CA ARG A 49 11.110 -0.160 -8.530 1.00 0.00 C ATOM 363 C ARG A 49 9.820 -0.360 -7.730 1.00 0.00 C ATOM 364 O ARG A 49 9.600 0.260 -6.690 1.00 0.00 O ATOM 365 CB ARG A 49 12.400 -0.300 -7.720 1.00 0.00 C ATOM 366 CG ARG A 49 12.640 0.660 -6.550 1.00 0.00 C ATOM 367 CD ARG A 49 14.030 0.330 -5.980 1.00 0.00 C ATOM 368 NE ARG A 49 14.180 0.770 -4.580 1.00 0.00 N ATOM 369 CZ ARG A 49 15.110 1.620 -4.120 1.00 0.00 C ATOM 370 NH1 ARG A 49 15.840 2.400 -4.930 1.00 0.00 N ATOM 371 NH2 ARG A 49 15.260 1.770 -2.800 1.00 0.00 N ATOM 0 H ARG A 49 10.855 1.914 -8.647 1.00 0.00 H new ATOM 0 HA ARG A 49 11.144 -0.984 -9.243 1.00 0.00 H new ATOM 0 HB2 ARG A 49 12.435 -1.316 -7.327 1.00 0.00 H new ATOM 0 HB3 ARG A 49 13.237 -0.196 -8.410 1.00 0.00 H new ATOM 0 HG2 ARG A 49 12.596 1.696 -6.885 1.00 0.00 H new ATOM 0 HG3 ARG A 49 11.871 0.539 -5.787 1.00 0.00 H new ATOM 0 HD2 ARG A 49 14.199 -0.745 -6.041 1.00 0.00 H new ATOM 0 HD3 ARG A 49 14.794 0.808 -6.593 1.00 0.00 H new ATOM 0 HE ARG A 49 13.518 0.394 -3.901 1.00 0.00 H new ATOM 0 HH11 ARG A 49 15.698 2.361 -5.939 1.00 0.00 H new ATOM 0 HH12 ARG A 49 16.537 3.032 -4.537 1.00 0.00 H new ATOM 0 HH21 ARG A 49 14.671 1.241 -2.156 1.00 0.00 H new ATOM 0 HH22 ARG A 49 15.963 2.413 -2.436 1.00 0.00 H new ATOM 372 N ARG A 50 8.830 -0.730 -8.530 1.00 0.00 N ATOM 373 CA ARG A 50 7.490 -1.130 -8.060 1.00 0.00 C ATOM 374 C ARG A 50 7.640 -2.380 -7.190 1.00 0.00 C ATOM 375 O ARG A 50 7.440 -3.520 -7.600 1.00 0.00 O ATOM 376 CB ARG A 50 6.680 -1.360 -9.340 1.00 0.00 C ATOM 377 CG ARG A 50 5.160 -1.270 -9.220 1.00 0.00 C ATOM 378 CD ARG A 50 4.460 -2.580 -8.840 1.00 0.00 C ATOM 379 NE ARG A 50 4.540 -2.810 -7.390 1.00 0.00 N ATOM 380 CZ ARG A 50 3.630 -2.440 -6.480 1.00 0.00 C ATOM 381 NH1 ARG A 50 2.340 -2.320 -6.800 1.00 0.00 N ATOM 382 NH2 ARG A 50 3.920 -2.550 -5.180 1.00 0.00 N ATOM 0 H ARG A 50 8.927 -0.765 -9.545 1.00 0.00 H new ATOM 0 HA ARG A 50 6.983 -0.392 -7.439 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.006 -0.632 -10.083 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.932 -2.347 -9.729 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.914 -0.515 -8.474 1.00 0.00 H new ATOM 0 HG3 ARG A 50 4.756 -0.922 -10.171 1.00 0.00 H new ATOM 0 HD2 ARG A 50 3.416 -2.544 -9.150 1.00 0.00 H new ATOM 0 HD3 ARG A 50 4.922 -3.412 -9.371 1.00 0.00 H new ATOM 0 HE ARG A 50 5.367 -3.297 -7.045 1.00 0.00 H new ATOM 0 HH11 ARG A 50 2.031 -2.511 -7.753 1.00 0.00 H new ATOM 0 HH12 ARG A 50 1.663 -2.037 -6.092 1.00 0.00 H new ATOM 0 HH21 ARG A 50 4.828 -2.913 -4.889 1.00 0.00 H new ATOM 0 HH22 ARG A 50 3.234 -2.271 -4.479 1.00 0.00 H new ATOM 383 N LYS A 51 8.100 -2.130 -5.970 1.00 0.00 N ATOM 384 CA LYS A 51 8.400 -3.160 -4.950 1.00 0.00 C ATOM 385 C LYS A 51 7.190 -3.290 -4.020 1.00 0.00 C ATOM 386 O LYS A 51 6.850 -2.370 -3.290 1.00 0.00 O ATOM 387 CB LYS A 51 9.720 -2.930 -4.260 1.00 0.00 C ATOM 388 CG LYS A 51 10.820 -3.140 -5.300 1.00 0.00 C ATOM 389 CD LYS A 51 12.220 -2.850 -4.760 1.00 0.00 C ATOM 390 CE LYS A 51 12.590 -3.780 -3.600 1.00 0.00 C ATOM 391 NZ LYS A 51 13.690 -3.110 -2.890 1.00 0.00 N ATOM 0 H LYS A 51 8.284 -1.182 -5.641 1.00 0.00 H new ATOM 0 HA LYS A 51 8.548 -4.129 -5.427 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.768 -1.922 -3.849 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.843 -3.621 -3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 51 10.781 -4.169 -5.658 1.00 0.00 H new ATOM 0 HG3 LYS A 51 10.628 -2.496 -6.158 1.00 0.00 H new ATOM 0 HD2 LYS A 51 12.949 -2.963 -5.562 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.272 -1.814 -4.425 1.00 0.00 H new ATOM 0 HE2 LYS A 51 11.738 -3.941 -2.940 1.00 0.00 H new ATOM 0 HE3 LYS A 51 12.899 -4.759 -3.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.933 -3.652 -2.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 14.521 -3.053 -3.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 13.394 -2.151 -2.618 1.00 0.00 H new ATOM 392 N ASN A 52 6.740 -4.530 -3.900 1.00 0.00 N ATOM 393 CA ASN A 52 5.590 -4.870 -3.030 1.00 0.00 C ATOM 394 C ASN A 52 5.860 -4.960 -1.530 1.00 0.00 C ATOM 395 O ASN A 52 5.000 -5.390 -0.760 1.00 0.00 O ATOM 396 CB ASN A 52 4.950 -6.140 -3.600 1.00 0.00 C ATOM 397 CG ASN A 52 4.450 -5.940 -5.030 1.00 0.00 C ATOM 398 OD1 ASN A 52 3.260 -5.370 -5.170 1.00 0.00 O flip ATOM 399 ND2 ASN A 52 5.150 -6.220 -6.000 1.00 0.00 N flip ATOM 0 H ASN A 52 7.145 -5.329 -4.389 1.00 0.00 H new ATOM 0 HA ASN A 52 4.903 -4.025 -3.060 1.00 0.00 H new ATOM 0 HB2 ASN A 52 5.677 -6.952 -3.581 1.00 0.00 H new ATOM 0 HB3 ASN A 52 4.118 -6.443 -2.964 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.061 -6.658 -5.862 1.00 0.00 H new ATOM 0 HD22 ASN A 52 4.820 -6.015 -6.943 1.00 0.00 H new ATOM 400 N CYS A 53 6.980 -4.360 -1.160 1.00 0.00 N ATOM 401 CA CYS A 53 7.470 -4.230 0.220 1.00 0.00 C ATOM 402 C CYS A 53 6.420 -3.790 1.240 1.00 0.00 C ATOM 403 O CYS A 53 6.270 -2.600 1.520 1.00 0.00 O ATOM 404 CB CYS A 53 8.800 -3.460 0.270 1.00 0.00 C ATOM 405 SG CYS A 53 9.280 -2.900 1.950 1.00 0.00 S ATOM 0 H CYS A 53 7.607 -3.928 -1.838 1.00 0.00 H new ATOM 0 HA CYS A 53 7.694 -5.240 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 53 9.590 -4.096 -0.129 1.00 0.00 H new ATOM 0 HB3 CYS A 53 8.729 -2.591 -0.384 1.00 0.00 H new ATOM 0 HG CYS A 53 8.224 -2.495 2.591 1.00 0.00 H new ATOM 406 N PRO A 54 5.930 -4.790 1.980 1.00 0.00 N ATOM 407 CA PRO A 54 4.800 -4.700 2.920 1.00 0.00 C ATOM 408 C PRO A 54 4.630 -3.410 3.740 1.00 0.00 C ATOM 409 O PRO A 54 3.870 -2.540 3.330 1.00 0.00 O ATOM 410 CB PRO A 54 4.890 -5.950 3.780 1.00 0.00 C ATOM 411 CG PRO A 54 5.540 -6.970 2.840 1.00 0.00 C ATOM 412 CD PRO A 54 6.570 -6.100 2.110 1.00 0.00 C ATOM 0 HA PRO A 54 3.885 -4.643 2.331 1.00 0.00 H new ATOM 0 HB2 PRO A 54 5.493 -5.783 4.673 1.00 0.00 H new ATOM 0 HB3 PRO A 54 3.907 -6.280 4.116 1.00 0.00 H new ATOM 0 HG2 PRO A 54 6.008 -7.790 3.385 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.818 -7.414 2.154 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.500 -6.031 2.674 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.819 -6.517 1.134 1.00 0.00 H new ATOM 413 N ALA A 55 5.500 -3.190 4.730 1.00 0.00 N ATOM 414 CA ALA A 55 5.350 -2.090 5.680 1.00 0.00 C ATOM 415 C ALA A 55 5.490 -0.700 5.020 1.00 0.00 C ATOM 416 O ALA A 55 4.620 0.160 5.150 1.00 0.00 O ATOM 417 CB ALA A 55 6.190 -2.210 6.930 1.00 0.00 C ATOM 0 H ALA A 55 6.324 -3.768 4.893 1.00 0.00 H new ATOM 0 HA ALA A 55 4.320 -2.183 6.024 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.011 -1.348 7.573 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.921 -3.122 7.463 1.00 0.00 H new ATOM 0 HB3 ALA A 55 7.245 -2.246 6.657 1.00 0.00 H new ATOM 418 N CYS A 56 6.420 -0.660 4.050 1.00 0.00 N ATOM 419 CA CYS A 56 6.770 0.510 3.260 1.00 0.00 C ATOM 420 C CYS A 56 5.590 0.910 2.350 1.00 0.00 C ATOM 421 O CYS A 56 5.210 2.080 2.290 1.00 0.00 O ATOM 422 CB CYS A 56 8.060 0.340 2.520 1.00 0.00 C ATOM 423 SG CYS A 56 8.630 1.580 1.290 1.00 0.00 S ATOM 0 H CYS A 56 6.965 -1.482 3.792 1.00 0.00 H new ATOM 0 HA CYS A 56 6.951 1.341 3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 56 8.846 0.252 3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 56 8.005 -0.618 2.003 1.00 0.00 H new ATOM 0 HG CYS A 56 9.926 1.669 1.333 1.00 0.00 H new ATOM 424 N ARG A 57 4.940 -0.110 1.820 1.00 0.00 N ATOM 425 CA ARG A 57 3.760 0.110 0.950 1.00 0.00 C ATOM 426 C ARG A 57 2.550 0.670 1.660 1.00 0.00 C ATOM 427 O ARG A 57 2.130 1.780 1.340 1.00 0.00 O ATOM 428 CB ARG A 57 3.530 -1.210 0.220 1.00 0.00 C ATOM 429 CG ARG A 57 2.610 -1.060 -1.000 1.00 0.00 C ATOM 430 CD ARG A 57 2.900 -2.060 -2.120 1.00 0.00 C ATOM 431 NE ARG A 57 2.480 -3.450 -1.860 1.00 0.00 N ATOM 432 CZ ARG A 57 1.790 -4.230 -2.700 1.00 0.00 C ATOM 433 NH1 ARG A 57 1.210 -3.760 -3.810 1.00 0.00 N ATOM 434 NH2 ARG A 57 1.560 -5.510 -2.370 1.00 0.00 N ATOM 0 H ARG A 57 5.190 -1.089 1.963 1.00 0.00 H new ATOM 0 HA ARG A 57 3.953 0.907 0.232 1.00 0.00 H new ATOM 0 HB2 ARG A 57 4.490 -1.615 -0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 57 3.095 -1.932 0.911 1.00 0.00 H new ATOM 0 HG2 ARG A 57 1.575 -1.178 -0.679 1.00 0.00 H new ATOM 0 HG3 ARG A 57 2.708 -0.049 -1.395 1.00 0.00 H new ATOM 0 HD2 ARG A 57 2.406 -1.714 -3.028 1.00 0.00 H new ATOM 0 HD3 ARG A 57 3.972 -2.055 -2.319 1.00 0.00 H new ATOM 0 HE ARG A 57 2.739 -3.853 -0.959 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.284 -2.770 -4.044 1.00 0.00 H new ATOM 0 HH12 ARG A 57 0.693 -4.392 -4.422 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.910 -5.880 -1.486 1.00 0.00 H new ATOM 0 HH22 ARG A 57 1.035 -6.113 -3.003 1.00 0.00 H new ATOM 435 N TYR A 58 2.420 0.150 2.870 1.00 0.00 N ATOM 436 CA TYR A 58 1.370 0.540 3.820 1.00 0.00 C ATOM 437 C TYR A 58 1.640 2.010 4.200 1.00 0.00 C ATOM 438 O TYR A 58 0.780 2.850 3.940 1.00 0.00 O ATOM 439 CB TYR A 58 1.360 -0.430 4.980 1.00 0.00 C ATOM 440 CG TYR A 58 0.420 -0.210 6.170 1.00 0.00 C ATOM 441 CD1 TYR A 58 0.250 1.040 6.800 1.00 0.00 C ATOM 442 CD2 TYR A 58 -0.290 -1.350 6.520 1.00 0.00 C ATOM 443 CE1 TYR A 58 -0.660 1.140 7.850 1.00 0.00 C ATOM 444 CE2 TYR A 58 -1.340 -1.200 7.470 1.00 0.00 C ATOM 445 CZ TYR A 58 -1.420 0.010 8.180 1.00 0.00 C ATOM 446 OH TYR A 58 -2.300 0.080 9.200 1.00 0.00 O ATOM 0 H TYR A 58 3.047 -0.567 3.233 1.00 0.00 H new ATOM 0 HA TYR A 58 0.364 0.487 3.403 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.138 -1.416 4.573 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.375 -0.470 5.375 1.00 0.00 H new ATOM 0 HD1 TYR A 58 0.814 1.902 6.475 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -0.056 -2.312 6.089 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -0.777 2.065 8.396 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -2.054 -1.993 7.640 1.00 0.00 H new ATOM 0 HH TYR A 58 -2.638 0.997 9.278 1.00 0.00 H new ATOM 447 N ARG A 59 2.900 2.320 4.480 1.00 0.00 N ATOM 448 CA ARG A 59 3.340 3.670 4.830 1.00 0.00 C ATOM 449 C ARG A 59 2.970 4.690 3.740 1.00 0.00 C ATOM 450 O ARG A 59 2.120 5.540 3.990 1.00 0.00 O ATOM 451 CB ARG A 59 4.840 3.720 5.120 1.00 0.00 C ATOM 452 CG ARG A 59 5.210 3.170 6.500 1.00 0.00 C ATOM 453 CD ARG A 59 6.720 3.060 6.470 1.00 0.00 C ATOM 454 NE ARG A 59 7.190 1.850 7.170 1.00 0.00 N ATOM 455 CZ ARG A 59 8.330 1.180 6.920 1.00 0.00 C ATOM 456 NH1 ARG A 59 9.130 1.480 5.890 1.00 0.00 N ATOM 457 NH2 ARG A 59 8.670 0.150 7.700 1.00 0.00 N ATOM 0 H ARG A 59 3.656 1.635 4.471 1.00 0.00 H new ATOM 0 HA ARG A 59 2.811 3.943 5.743 1.00 0.00 H new ATOM 0 HB2 ARG A 59 5.370 3.151 4.356 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.183 4.752 5.044 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.876 3.836 7.296 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.745 2.201 6.679 1.00 0.00 H new ATOM 0 HD2 ARG A 59 7.063 3.039 5.436 1.00 0.00 H new ATOM 0 HD3 ARG A 59 7.159 3.943 6.934 1.00 0.00 H new ATOM 0 HE ARG A 59 6.595 1.487 7.914 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.884 2.242 5.258 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.986 0.946 5.737 1.00 0.00 H new ATOM 0 HH21 ARG A 59 8.068 -0.122 8.477 1.00 0.00 H new ATOM 0 HH22 ARG A 59 9.532 -0.364 7.519 1.00 0.00 H new ATOM 458 N LYS A 60 3.240 4.320 2.490 1.00 0.00 N ATOM 459 CA LYS A 60 2.890 5.220 1.390 1.00 0.00 C ATOM 460 C LYS A 60 1.460 5.230 0.900 1.00 0.00 C ATOM 461 O LYS A 60 0.990 6.240 0.380 1.00 0.00 O ATOM 462 CB LYS A 60 3.930 5.090 0.250 1.00 0.00 C ATOM 463 CG LYS A 60 5.270 5.730 0.620 1.00 0.00 C ATOM 464 CD LYS A 60 6.280 5.690 -0.540 1.00 0.00 C ATOM 465 CE LYS A 60 6.980 4.340 -0.680 1.00 0.00 C ATOM 466 NZ LYS A 60 7.780 4.310 -1.910 1.00 0.00 N ATOM 0 H LYS A 60 3.681 3.442 2.218 1.00 0.00 H new ATOM 0 HA LYS A 60 2.941 6.214 1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.084 4.036 0.018 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.540 5.562 -0.652 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.105 6.765 0.919 1.00 0.00 H new ATOM 0 HG3 LYS A 60 5.691 5.213 1.482 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.764 5.923 -1.471 1.00 0.00 H new ATOM 0 HD3 LYS A 60 7.029 6.467 -0.388 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.621 4.163 0.184 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.241 3.539 -0.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 8.635 3.739 -1.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 7.219 3.891 -2.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 8.054 5.279 -2.170 1.00 0.00 H new ATOM 467 N CYS A 61 0.700 4.230 1.350 1.00 0.00 N ATOM 468 CA CYS A 61 -0.750 4.170 1.150 1.00 0.00 C ATOM 469 C CYS A 61 -1.380 5.250 2.030 1.00 0.00 C ATOM 470 O CYS A 61 -2.140 6.070 1.530 1.00 0.00 O ATOM 471 CB CYS A 61 -1.280 2.790 1.540 1.00 0.00 C ATOM 472 SG CYS A 61 -0.750 1.420 0.440 1.00 0.00 S ATOM 0 H CYS A 61 1.075 3.434 1.866 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.000 4.338 0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.956 2.566 2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.369 2.826 1.553 1.00 0.00 H new ATOM 0 HG CYS A 61 0.548 1.346 0.433 1.00 0.00 H new ATOM 473 N LEU A 62 -0.720 5.500 3.160 1.00 0.00 N ATOM 474 CA LEU A 62 -1.120 6.500 4.180 1.00 0.00 C ATOM 475 C LEU A 62 -0.820 7.930 3.680 1.00 0.00 C ATOM 476 O LEU A 62 -1.550 8.880 3.930 1.00 0.00 O ATOM 477 CB LEU A 62 -0.540 6.300 5.550 1.00 0.00 C ATOM 478 CG LEU A 62 -0.520 4.840 5.960 1.00 0.00 C ATOM 479 CD1 LEU A 62 0.310 4.770 7.220 1.00 0.00 C ATOM 480 CD2 LEU A 62 -1.940 4.310 6.150 1.00 0.00 C ATOM 0 H LEU A 62 0.135 5.003 3.410 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.192 6.350 4.305 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.475 6.695 5.573 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.121 6.871 6.275 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.081 4.204 5.191 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.361 3.737 7.565 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.317 5.134 7.013 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.148 5.388 7.992 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -1.901 3.261 6.444 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.442 4.886 6.927 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.492 4.404 5.215 1.00 0.00 H new ATOM 481 N GLN A 63 0.350 7.990 3.050 1.00 0.00 N ATOM 482 CA GLN A 63 1.120 9.100 2.460 1.00 0.00 C ATOM 483 C GLN A 63 0.360 9.610 1.210 1.00 0.00 C ATOM 484 O GLN A 63 0.390 10.790 0.870 1.00 0.00 O ATOM 485 CB GLN A 63 2.560 8.740 2.510 1.00 0.00 C ATOM 486 CG GLN A 63 3.070 8.480 3.900 1.00 0.00 C ATOM 487 CD GLN A 63 4.530 7.980 3.970 1.00 0.00 C ATOM 488 OE1 GLN A 63 4.850 6.800 4.060 1.00 0.00 O ATOM 489 NE2 GLN A 63 5.460 8.920 3.900 1.00 0.00 N ATOM 0 H GLN A 63 0.868 7.121 2.918 1.00 0.00 H new ATOM 0 HA GLN A 63 1.182 10.050 2.992 1.00 0.00 H new ATOM 0 HB2 GLN A 63 2.725 7.852 1.900 1.00 0.00 H new ATOM 0 HB3 GLN A 63 3.143 9.546 2.064 1.00 0.00 H new ATOM 0 HG2 GLN A 63 2.987 9.399 4.480 1.00 0.00 H new ATOM 0 HG3 GLN A 63 2.425 7.742 4.377 1.00 0.00 H new ATOM 0 HE21 GLN A 63 5.189 9.901 3.825 1.00 0.00 H new ATOM 0 HE22 GLN A 63 6.447 8.663 3.921 1.00 0.00 H new ATOM 490 N ALA A 64 -0.270 8.640 0.570 1.00 0.00 N ATOM 491 CA ALA A 64 -1.140 8.820 -0.600 1.00 0.00 C ATOM 492 C ALA A 64 -2.500 9.400 -0.150 1.00 0.00 C ATOM 493 O ALA A 64 -3.270 9.920 -0.950 1.00 0.00 O ATOM 494 CB ALA A 64 -1.350 7.470 -1.290 1.00 0.00 C ATOM 0 H ALA A 64 -0.192 7.664 0.855 1.00 0.00 H new ATOM 0 HA ALA A 64 -0.673 9.512 -1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -1.995 7.602 -2.158 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -0.387 7.072 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -1.817 6.774 -0.593 1.00 0.00 H new ATOM 495 N GLY A 65 -2.860 8.780 0.970 1.00 0.00 N ATOM 496 CA GLY A 65 -3.960 8.980 1.900 1.00 0.00 C ATOM 497 C GLY A 65 -5.230 8.180 1.560 1.00 0.00 C ATOM 498 O GLY A 65 -6.370 8.550 1.820 1.00 0.00 O ATOM 0 H GLY A 65 -2.289 7.999 1.293 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -3.629 8.705 2.901 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.209 10.041 1.927 1.00 0.00 H new ATOM 499 N MET A 66 -4.810 6.930 1.470 1.00 0.00 N ATOM 500 CA MET A 66 -5.660 5.760 1.200 1.00 0.00 C ATOM 501 C MET A 66 -6.230 5.210 2.520 1.00 0.00 C ATOM 502 O MET A 66 -5.460 4.790 3.380 1.00 0.00 O ATOM 503 CB MET A 66 -4.900 4.730 0.370 1.00 0.00 C ATOM 504 CG MET A 66 -5.720 3.480 0.090 1.00 0.00 C ATOM 505 SD MET A 66 -5.400 2.170 1.330 1.00 0.00 S ATOM 506 CE MET A 66 -7.070 1.820 1.840 1.00 0.00 C ATOM 0 H MET A 66 -3.828 6.681 1.586 1.00 0.00 H new ATOM 0 HA MET A 66 -6.519 6.049 0.595 1.00 0.00 H new ATOM 0 HB2 MET A 66 -4.600 5.182 -0.575 1.00 0.00 H new ATOM 0 HB3 MET A 66 -3.986 4.450 0.894 1.00 0.00 H new ATOM 0 HG2 MET A 66 -6.780 3.732 0.092 1.00 0.00 H new ATOM 0 HG3 MET A 66 -5.483 3.105 -0.906 1.00 0.00 H new ATOM 0 HE1 MET A 66 -7.090 1.628 2.913 1.00 0.00 H new ATOM 0 HE2 MET A 66 -7.707 2.675 1.612 1.00 0.00 H new ATOM 0 HE3 MET A 66 -7.437 0.942 1.308 1.00 0.00 H new ATOM 507 N ASN A 67 -7.560 5.050 2.600 1.00 0.00 N ATOM 508 CA ASN A 67 -8.110 4.580 3.890 1.00 0.00 C ATOM 509 C ASN A 67 -9.140 3.450 3.910 1.00 0.00 C ATOM 510 O ASN A 67 -10.170 3.510 3.250 1.00 0.00 O ATOM 511 CB ASN A 67 -8.630 5.710 4.780 1.00 0.00 C ATOM 512 CG ASN A 67 -9.050 5.320 6.210 1.00 0.00 C ATOM 513 OD1 ASN A 67 -10.120 4.790 6.470 1.00 0.00 O ATOM 514 ND2 ASN A 67 -8.120 5.450 7.140 1.00 0.00 N ATOM 0 H ASN A 67 -8.234 5.222 1.854 1.00 0.00 H new ATOM 0 HA ASN A 67 -7.199 4.129 4.284 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -7.856 6.474 4.848 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -9.487 6.167 4.285 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -8.292 5.106 8.085 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -7.230 5.894 6.913 1.00 0.00 H new ATOM 515 N LEU A 68 -8.900 2.610 4.930 1.00 0.00 N ATOM 516 CA LEU A 68 -9.540 1.380 5.410 1.00 0.00 C ATOM 517 C LEU A 68 -11.080 1.460 5.190 1.00 0.00 C ATOM 518 O LEU A 68 -11.700 0.490 4.760 1.00 0.00 O ATOM 519 CB LEU A 68 -9.010 0.850 6.690 1.00 0.00 C ATOM 520 CG LEU A 68 -9.250 1.660 7.970 1.00 0.00 C ATOM 521 CD1 LEU A 68 -10.490 0.870 8.360 1.00 0.00 C ATOM 522 CD2 LEU A 68 -8.250 1.390 9.080 1.00 0.00 C ATOM 0 H LEU A 68 -8.111 2.823 5.540 1.00 0.00 H new ATOM 0 HA LEU A 68 -9.232 0.540 4.787 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -9.436 -0.142 6.840 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -7.934 0.721 6.576 1.00 0.00 H new ATOM 0 HG LEU A 68 -9.250 2.742 7.835 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -10.891 1.261 9.295 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -11.242 0.962 7.576 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -10.227 -0.180 8.489 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -8.494 2.004 9.947 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -8.291 0.337 9.358 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.246 1.635 8.733 1.00 0.00 H new ATOM 523 N GLU A 69 -11.670 2.580 5.610 1.00 0.00 N ATOM 524 CA GLU A 69 -13.120 2.780 5.560 1.00 0.00 C ATOM 525 C GLU A 69 -13.690 3.830 4.600 1.00 0.00 C ATOM 526 O GLU A 69 -14.910 4.000 4.530 1.00 0.00 O ATOM 527 CB GLU A 69 -13.770 2.990 6.940 1.00 0.00 C ATOM 528 CG GLU A 69 -12.930 3.930 7.840 1.00 0.00 C ATOM 529 CD GLU A 69 -13.250 5.390 7.540 1.00 0.00 C ATOM 530 OE1 GLU A 69 -12.660 5.930 6.570 1.00 0.00 O ATOM 531 OE2 GLU A 69 -14.050 5.960 8.310 1.00 0.00 O ATOM 0 H GLU A 69 -11.157 3.374 5.994 1.00 0.00 H new ATOM 0 HA GLU A 69 -13.396 1.816 5.132 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -14.768 3.408 6.811 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -13.890 2.026 7.435 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -13.134 3.716 8.889 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -11.868 3.744 7.678 1.00 0.00 H new ATOM 532 N ALA A 70 -12.880 4.260 3.650 1.00 0.00 N ATOM 533 CA ALA A 70 -13.300 5.300 2.680 1.00 0.00 C ATOM 534 C ALA A 70 -13.910 4.690 1.400 1.00 0.00 C ATOM 535 O ALA A 70 -13.820 5.220 0.300 1.00 0.00 O ATOM 536 CB ALA A 70 -12.200 6.320 2.390 1.00 0.00 C ATOM 0 H ALA A 70 -11.929 3.918 3.515 1.00 0.00 H new ATOM 0 HA ALA A 70 -14.100 5.864 3.160 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -12.566 7.056 1.674 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -11.917 6.823 3.315 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -11.331 5.810 1.974 1.00 0.00 H new