USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=28 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 37 CYS SG : rot 150:sc= -3.62! USER MOD Set 1.2: A 53 CYS SG : rot -155:sc= -2.57! USER MOD Set 2.1: A 5 SER OG : rot -165:sc= 0.765 USER MOD Set 2.2: A 47 LYS NZ :NH3+ 150:sc= -4.87! (180deg=-5.46!) USER MOD Set 3.1: A 43 CYS SG : rot 60:sc= -5.09! USER MOD Set 3.2: A 56 CYS SG : rot -150:sc= 0.596 USER MOD Set 3.3: A 60 LYS NZ :NH3+ -177:sc= 1.39 (180deg=0) USER MOD Set 4.1: A 1 CYS SG : rot -149:sc= 1.11 USER MOD Set 4.2: A 4 CYS SG : rot 180:sc= 0.509 USER MOD Set 4.3: A 18 CYS SG : rot 105:sc= 1.61 USER MOD Set 4.4: A 20 SER OG : rot -150:sc= 1.35 USER MOD Set 4.5: A 21 CYS SG : rot 73:sc= 0.091 USER MOD Set 4.6: A 51 LYS NZ :NH3+ -128:sc= -0.441 (180deg=-2.52!) USER MOD Set 5.1: A 13 TYR OH : rot 120:sc= 0.59 USER MOD Set 5.2: A 26 LYS NZ :NH3+ 153:sc= 0.649 (180deg=0) USER MOD Set 6.1: A 9 SER OG : rot 12:sc= 1.13 USER MOD Set 6.2: A 12 HIS : no HE2:sc= -1.46! C(o=-0.34!,f=-5.5!) USER MOD Single : A 1 CYS N :NH3+ -162:sc= -0.0645 (180deg=-0.115) USER MOD Single : A 11 CYS SG : rot 180:sc= -0.166 USER MOD Single : A 17 THR OG1 : rot 180:sc= -1.22 USER MOD Single : A 22 LYS NZ :NH3+ 174:sc= 0.345 (180deg=0.295) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.227 F(o=-1.4!,f=-0.23) USER MOD Single : A 33 HIS : no HE2:sc= 0.0379 K(o=0.038,f=-0.57) USER MOD Single : A 34 ASN : amide:sc= -0.12 K(o=-0.12,f=-1) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -3.32! C(o=-3.3!,f=-7.5!) USER MOD Single : A 58 TYR OH : rot 30:sc= 0 USER MOD Single : A 61 CYS SG : rot 52:sc= -0.273 USER MOD Single : A 63 GLN :FLIP amide:sc= -3.83! C(o=-5.7!,f=-3.8!) USER MOD Single : A 66 MET CE :methyl 162:sc= -2.27 (180deg=-4.49!) USER MOD Single : A 67 ASN : amide:sc= -0.694 K(o=-0.69,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.440 4.140 -8.870 1.00 0.00 N ATOM 2 CA CYS A 1 -0.990 4.070 -7.480 1.00 0.00 C ATOM 3 C CYS A 1 -0.360 5.450 -7.200 1.00 0.00 C ATOM 4 O CYS A 1 0.740 5.760 -7.650 1.00 0.00 O ATOM 5 CB CYS A 1 -0.350 2.870 -6.970 1.00 0.00 C ATOM 6 SG CYS A 1 0.220 2.660 -5.230 1.00 0.00 S ATOM 0 H1 CYS A 1 -2.134 3.386 -9.049 1.00 0.00 H new ATOM 0 H2 CYS A 1 -1.881 5.065 -9.046 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.626 4.018 -9.505 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.841 3.887 -6.824 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.043 2.051 -7.163 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.525 2.702 -7.598 1.00 0.00 H new ATOM 0 HG CYS A 1 1.257 1.876 -5.205 1.00 0.00 H new ATOM 7 N LEU A 2 -1.030 6.190 -6.340 1.00 0.00 N ATOM 8 CA LEU A 2 -0.570 7.450 -5.710 1.00 0.00 C ATOM 9 C LEU A 2 0.880 7.340 -5.210 1.00 0.00 C ATOM 10 O LEU A 2 1.640 8.300 -5.200 1.00 0.00 O ATOM 11 CB LEU A 2 -1.550 7.840 -4.630 1.00 0.00 C ATOM 12 CG LEU A 2 -2.200 8.860 -5.530 1.00 0.00 C ATOM 13 CD1 LEU A 2 -3.640 9.200 -5.220 1.00 0.00 C ATOM 14 CD2 LEU A 2 -1.450 10.140 -5.690 1.00 0.00 C ATOM 0 H LEU A 2 -1.967 5.929 -6.032 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.550 8.249 -6.451 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.211 7.035 -4.307 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.092 8.256 -3.733 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.175 8.310 -6.471 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.000 9.943 -5.932 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.251 8.300 -5.295 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.709 9.603 -4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.002 10.804 -6.355 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.333 10.617 -4.717 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.467 9.935 -6.115 1.00 0.00 H new ATOM 15 N VAL A 3 1.200 6.090 -4.870 1.00 0.00 N ATOM 16 CA VAL A 3 2.470 5.700 -4.270 1.00 0.00 C ATOM 17 C VAL A 3 3.480 5.190 -5.340 1.00 0.00 C ATOM 18 O VAL A 3 4.120 5.960 -6.060 1.00 0.00 O ATOM 19 CB VAL A 3 2.500 4.830 -3.070 1.00 0.00 C ATOM 20 CG1 VAL A 3 3.710 4.080 -2.510 1.00 0.00 C ATOM 21 CG2 VAL A 3 1.790 5.500 -1.890 1.00 0.00 C ATOM 0 H VAL A 3 0.565 5.304 -5.009 1.00 0.00 H new ATOM 0 HA VAL A 3 2.769 6.657 -3.842 1.00 0.00 H new ATOM 0 HB VAL A 3 2.020 3.995 -3.581 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.414 3.526 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.087 3.386 -3.261 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.492 4.793 -2.250 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.826 4.841 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 3 2.287 6.440 -1.653 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.751 5.696 -2.154 1.00 0.00 H new ATOM 22 N CYS A 4 3.210 3.930 -5.650 1.00 0.00 N ATOM 23 CA CYS A 4 4.090 3.060 -6.470 1.00 0.00 C ATOM 24 C CYS A 4 3.830 3.100 -7.990 1.00 0.00 C ATOM 25 O CYS A 4 4.120 2.150 -8.700 1.00 0.00 O ATOM 26 CB CYS A 4 4.400 1.690 -5.960 1.00 0.00 C ATOM 27 SG CYS A 4 3.050 0.430 -5.910 1.00 0.00 S ATOM 0 H CYS A 4 2.360 3.460 -5.340 1.00 0.00 H new ATOM 0 HA CYS A 4 5.035 3.580 -6.314 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.206 1.285 -6.572 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.790 1.796 -4.948 1.00 0.00 H new ATOM 0 HG CYS A 4 3.518 -0.689 -5.441 1.00 0.00 H new ATOM 28 N SER A 5 2.870 3.940 -8.290 1.00 0.00 N ATOM 29 CA SER A 5 2.410 4.370 -9.640 1.00 0.00 C ATOM 30 C SER A 5 1.900 3.320 -10.640 1.00 0.00 C ATOM 31 O SER A 5 1.380 3.640 -11.710 1.00 0.00 O ATOM 32 CB SER A 5 3.390 5.330 -10.320 1.00 0.00 C ATOM 33 OG SER A 5 3.930 6.250 -9.370 1.00 0.00 O ATOM 0 H SER A 5 2.329 4.393 -7.553 1.00 0.00 H new ATOM 0 HA SER A 5 1.491 4.884 -9.359 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.197 4.765 -10.787 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.881 5.876 -11.115 1.00 0.00 H new ATOM 0 HG SER A 5 4.359 6.994 -9.842 1.00 0.00 H new ATOM 34 N ASP A 6 1.730 2.170 -10.010 1.00 0.00 N ATOM 35 CA ASP A 6 1.160 0.900 -10.520 1.00 0.00 C ATOM 36 C ASP A 6 -0.370 1.160 -10.540 1.00 0.00 C ATOM 37 O ASP A 6 -1.020 0.820 -9.560 1.00 0.00 O ATOM 38 CB ASP A 6 1.600 -0.170 -9.520 1.00 0.00 C ATOM 39 CG ASP A 6 1.120 -1.570 -9.900 1.00 0.00 C ATOM 40 OD1 ASP A 6 1.500 -2.040 -10.990 1.00 0.00 O ATOM 41 OD2 ASP A 6 0.350 -2.140 -9.090 1.00 0.00 O ATOM 0 H ASP A 6 2.009 2.076 -9.034 1.00 0.00 H new ATOM 0 HA ASP A 6 1.475 0.574 -11.511 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.688 -0.170 -9.451 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.218 0.084 -8.531 1.00 0.00 H new ATOM 42 N GLU A 7 -0.860 2.080 -11.370 1.00 0.00 N ATOM 43 CA GLU A 7 -2.300 2.350 -11.590 1.00 0.00 C ATOM 44 C GLU A 7 -3.360 1.530 -10.880 1.00 0.00 C ATOM 45 O GLU A 7 -3.600 0.340 -11.100 1.00 0.00 O ATOM 46 CB GLU A 7 -2.330 2.430 -13.130 1.00 0.00 C ATOM 47 CG GLU A 7 -3.530 3.180 -13.700 1.00 0.00 C ATOM 48 CD GLU A 7 -4.640 2.220 -14.120 1.00 0.00 C ATOM 49 OE1 GLU A 7 -5.490 1.940 -13.250 1.00 0.00 O ATOM 50 OE2 GLU A 7 -4.620 1.800 -15.290 1.00 0.00 O ATOM 0 H GLU A 7 -0.256 2.682 -11.930 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.640 3.250 -11.078 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.417 2.916 -13.474 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.324 1.418 -13.534 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.913 3.877 -12.954 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.216 3.773 -14.559 1.00 0.00 H new ATOM 51 N ALA A 8 -4.220 2.430 -10.470 1.00 0.00 N ATOM 52 CA ALA A 8 -5.350 2.260 -9.550 1.00 0.00 C ATOM 53 C ALA A 8 -6.630 2.320 -10.440 1.00 0.00 C ATOM 54 O ALA A 8 -6.830 3.300 -11.160 1.00 0.00 O ATOM 55 CB ALA A 8 -5.130 3.480 -8.730 1.00 0.00 C ATOM 0 H ALA A 8 -4.152 3.395 -10.795 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.441 1.354 -8.950 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.896 3.542 -7.957 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.146 3.432 -8.263 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.186 4.362 -9.368 1.00 0.00 H new ATOM 56 N SER A 9 -7.590 1.490 -10.090 1.00 0.00 N ATOM 57 CA SER A 9 -8.840 1.310 -10.850 1.00 0.00 C ATOM 58 C SER A 9 -10.080 1.870 -10.130 1.00 0.00 C ATOM 59 O SER A 9 -11.110 1.220 -9.970 1.00 0.00 O ATOM 60 CB SER A 9 -9.010 -0.180 -11.180 1.00 0.00 C ATOM 61 OG SER A 9 -8.990 -0.960 -9.980 1.00 0.00 O ATOM 0 H SER A 9 -7.537 0.904 -9.257 1.00 0.00 H new ATOM 0 HA SER A 9 -8.758 1.890 -11.769 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.950 -0.337 -11.708 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.211 -0.505 -11.847 1.00 0.00 H new ATOM 0 HG SER A 9 -9.061 -0.367 -9.203 1.00 0.00 H new ATOM 62 N GLY A 10 -9.950 3.130 -9.720 1.00 0.00 N ATOM 63 CA GLY A 10 -11.020 3.880 -9.040 1.00 0.00 C ATOM 64 C GLY A 10 -10.700 4.240 -7.590 1.00 0.00 C ATOM 65 O GLY A 10 -9.560 4.160 -7.140 1.00 0.00 O ATOM 0 H GLY A 10 -9.094 3.670 -9.849 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.218 4.796 -9.596 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -11.936 3.289 -9.064 1.00 0.00 H new ATOM 66 N CYS A 11 -11.780 4.550 -6.880 1.00 0.00 N ATOM 67 CA CYS A 11 -11.740 5.010 -5.470 1.00 0.00 C ATOM 68 C CYS A 11 -11.080 4.060 -4.470 1.00 0.00 C ATOM 69 O CYS A 11 -10.240 4.490 -3.690 1.00 0.00 O ATOM 70 CB CYS A 11 -13.130 5.400 -4.970 1.00 0.00 C ATOM 71 SG CYS A 11 -14.380 4.090 -5.170 1.00 0.00 S ATOM 0 H CYS A 11 -12.725 4.493 -7.259 1.00 0.00 H new ATOM 0 HA CYS A 11 -11.088 5.883 -5.510 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -13.064 5.668 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.462 6.290 -5.505 1.00 0.00 H new ATOM 0 HG CYS A 11 -15.524 4.509 -4.717 1.00 0.00 H new ATOM 72 N HIS A 12 -11.520 2.800 -4.470 1.00 0.00 N ATOM 73 CA HIS A 12 -11.000 1.750 -3.540 1.00 0.00 C ATOM 74 C HIS A 12 -11.280 2.230 -2.110 1.00 0.00 C ATOM 75 O HIS A 12 -12.400 2.660 -1.830 1.00 0.00 O ATOM 76 CB HIS A 12 -9.540 1.460 -3.920 1.00 0.00 C ATOM 77 CG HIS A 12 -9.200 1.210 -5.390 1.00 0.00 C ATOM 78 ND1 HIS A 12 -8.010 1.480 -5.920 1.00 0.00 N ATOM 79 CD2 HIS A 12 -9.870 0.470 -6.270 1.00 0.00 C ATOM 80 CE1 HIS A 12 -7.940 0.900 -7.110 1.00 0.00 C ATOM 81 NE2 HIS A 12 -9.090 0.280 -7.340 1.00 0.00 N ATOM 0 H HIS A 12 -12.243 2.462 -5.105 1.00 0.00 H new ATOM 0 HA HIS A 12 -11.493 0.781 -3.614 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -8.936 2.301 -3.580 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -9.218 0.587 -3.353 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -7.276 2.039 -5.485 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -10.872 0.088 -6.142 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.092 0.928 -7.778 1.00 0.00 H new ATOM 82 N TYR A 13 -10.290 2.200 -1.230 1.00 0.00 N ATOM 83 CA TYR A 13 -10.450 2.670 0.160 1.00 0.00 C ATOM 84 C TYR A 13 -10.150 4.180 0.120 1.00 0.00 C ATOM 85 O TYR A 13 -9.130 4.610 0.640 1.00 0.00 O ATOM 86 CB TYR A 13 -9.850 1.880 1.290 1.00 0.00 C ATOM 87 CG TYR A 13 -10.320 0.460 1.260 1.00 0.00 C ATOM 88 CD1 TYR A 13 -11.570 0.560 1.750 1.00 0.00 C ATOM 89 CD2 TYR A 13 -9.780 -0.680 0.690 1.00 0.00 C ATOM 90 CE1 TYR A 13 -12.490 -0.520 1.600 1.00 0.00 C ATOM 91 CE2 TYR A 13 -10.640 -1.790 0.530 1.00 0.00 C ATOM 92 CZ TYR A 13 -11.970 -1.690 0.980 1.00 0.00 C ATOM 93 OH TYR A 13 -12.790 -2.750 0.840 1.00 0.00 O ATOM 0 H TYR A 13 -9.355 1.854 -1.446 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.474 2.471 0.475 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.763 1.908 1.221 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.121 2.337 2.242 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.878 1.462 2.259 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.746 -0.719 0.381 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.514 -0.454 1.935 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.283 -2.700 0.070 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.882 -2.969 -0.111 1.00 0.00 H new ATOM 94 N GLY A 14 -11.020 4.890 -0.610 1.00 0.00 N ATOM 95 CA GLY A 14 -10.970 6.340 -0.880 1.00 0.00 C ATOM 96 C GLY A 14 -9.800 6.800 -1.780 1.00 0.00 C ATOM 97 O GLY A 14 -9.970 7.620 -2.670 1.00 0.00 O ATOM 0 H GLY A 14 -11.824 4.447 -1.055 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.908 6.639 -1.349 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.906 6.869 0.071 1.00 0.00 H new ATOM 98 N VAL A 15 -8.650 6.140 -1.580 1.00 0.00 N ATOM 99 CA VAL A 15 -7.340 6.440 -2.220 1.00 0.00 C ATOM 100 C VAL A 15 -7.080 5.500 -3.400 1.00 0.00 C ATOM 101 O VAL A 15 -6.750 4.320 -3.250 1.00 0.00 O ATOM 102 CB VAL A 15 -6.430 7.420 -1.510 1.00 0.00 C ATOM 103 CG1 VAL A 15 -5.010 7.360 -1.930 1.00 0.00 C ATOM 104 CG2 VAL A 15 -7.000 8.770 -1.300 1.00 0.00 C ATOM 0 H VAL A 15 -8.594 5.346 -0.942 1.00 0.00 H new ATOM 0 HA VAL A 15 -6.840 7.211 -2.806 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.383 7.045 -0.488 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.433 8.096 -1.370 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.614 6.363 -1.734 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.936 7.576 -2.996 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.272 9.396 -0.785 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -7.244 9.216 -2.264 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.904 8.693 -0.696 1.00 0.00 H new ATOM 105 N LEU A 16 -6.610 6.290 -4.340 1.00 0.00 N ATOM 106 CA LEU A 16 -6.100 5.960 -5.680 1.00 0.00 C ATOM 107 C LEU A 16 -4.700 5.430 -5.880 1.00 0.00 C ATOM 108 O LEU A 16 -3.790 5.930 -6.550 1.00 0.00 O ATOM 109 CB LEU A 16 -6.380 7.170 -6.620 1.00 0.00 C ATOM 110 CG LEU A 16 -7.810 7.410 -7.130 1.00 0.00 C ATOM 111 CD1 LEU A 16 -8.070 6.610 -8.420 1.00 0.00 C ATOM 112 CD2 LEU A 16 -8.910 7.260 -6.090 1.00 0.00 C ATOM 0 H LEU A 16 -6.565 7.296 -4.179 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.657 5.055 -5.923 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.063 8.072 -6.096 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -5.735 7.064 -7.492 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.863 8.471 -7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.088 6.794 -8.764 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.365 6.922 -9.190 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.942 5.546 -8.220 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.878 7.450 -6.554 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.894 6.248 -5.687 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.748 7.975 -5.283 1.00 0.00 H new ATOM 113 N THR A 17 -4.580 4.460 -5.000 1.00 0.00 N ATOM 114 CA THR A 17 -3.500 3.480 -4.820 1.00 0.00 C ATOM 115 C THR A 17 -4.060 2.260 -5.570 1.00 0.00 C ATOM 116 O THR A 17 -5.270 2.050 -5.640 1.00 0.00 O ATOM 117 CB THR A 17 -3.100 3.100 -3.450 1.00 0.00 C ATOM 118 OG1 THR A 17 -4.060 2.350 -2.670 1.00 0.00 O ATOM 119 CG2 THR A 17 -2.580 4.220 -2.540 1.00 0.00 C ATOM 0 H THR A 17 -5.315 4.312 -4.308 1.00 0.00 H new ATOM 0 HA THR A 17 -2.566 3.913 -5.178 1.00 0.00 H new ATOM 0 HB THR A 17 -2.273 2.449 -3.734 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.684 2.156 -1.786 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.322 3.806 -1.565 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.695 4.672 -2.988 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.353 4.979 -2.419 1.00 0.00 H new ATOM 120 N CYS A 18 -3.150 1.420 -6.050 1.00 0.00 N ATOM 121 CA CYS A 18 -3.580 0.220 -6.770 1.00 0.00 C ATOM 122 C CYS A 18 -4.450 -0.740 -5.930 1.00 0.00 C ATOM 123 O CYS A 18 -4.160 -0.960 -4.750 1.00 0.00 O ATOM 124 CB CYS A 18 -2.590 -0.690 -7.450 1.00 0.00 C ATOM 125 SG CYS A 18 -1.090 -1.130 -6.490 1.00 0.00 S ATOM 0 H CYS A 18 -2.141 1.538 -5.960 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.101 0.766 -7.556 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.104 -1.612 -7.721 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.274 -0.216 -8.379 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.193 -2.352 -6.059 1.00 0.00 H new ATOM 126 N GLY A 19 -5.370 -1.400 -6.640 1.00 0.00 N ATOM 127 CA GLY A 19 -6.310 -2.400 -6.090 1.00 0.00 C ATOM 128 C GLY A 19 -5.670 -3.430 -5.140 1.00 0.00 C ATOM 129 O GLY A 19 -6.230 -3.750 -4.100 1.00 0.00 O ATOM 0 H GLY A 19 -5.490 -1.254 -7.642 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.104 -1.878 -5.556 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.779 -2.932 -6.918 1.00 0.00 H new ATOM 130 N SER A 20 -4.520 -3.970 -5.540 1.00 0.00 N ATOM 131 CA SER A 20 -3.770 -4.920 -4.690 1.00 0.00 C ATOM 132 C SER A 20 -3.510 -4.490 -3.240 1.00 0.00 C ATOM 133 O SER A 20 -4.160 -5.050 -2.370 1.00 0.00 O ATOM 134 CB SER A 20 -2.440 -5.280 -5.360 1.00 0.00 C ATOM 135 OG SER A 20 -1.730 -4.080 -5.660 1.00 0.00 O ATOM 0 H SER A 20 -4.082 -3.774 -6.440 1.00 0.00 H new ATOM 0 HA SER A 20 -4.434 -5.780 -4.606 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.846 -5.914 -4.701 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.620 -5.849 -6.272 1.00 0.00 H new ATOM 0 HG SER A 20 -1.173 -4.219 -6.454 1.00 0.00 H new ATOM 136 N CYS A 21 -2.890 -3.330 -3.050 1.00 0.00 N ATOM 137 CA CYS A 21 -2.540 -2.740 -1.750 1.00 0.00 C ATOM 138 C CYS A 21 -3.830 -2.470 -0.940 1.00 0.00 C ATOM 139 O CYS A 21 -3.820 -2.560 0.280 1.00 0.00 O ATOM 140 CB CYS A 21 -1.930 -1.340 -1.910 1.00 0.00 C ATOM 141 SG CYS A 21 -0.670 -1.160 -3.220 1.00 0.00 S ATOM 0 H CYS A 21 -2.601 -2.743 -3.832 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.851 -3.439 -1.275 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.737 -0.635 -2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.481 -1.050 -0.960 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.248 -1.181 -4.384 1.00 0.00 H new ATOM 142 N LYS A 22 -4.930 -2.240 -1.650 1.00 0.00 N ATOM 143 CA LYS A 22 -6.260 -1.970 -1.100 1.00 0.00 C ATOM 144 C LYS A 22 -6.780 -3.180 -0.300 1.00 0.00 C ATOM 145 O LYS A 22 -6.750 -3.170 0.930 1.00 0.00 O ATOM 146 CB LYS A 22 -7.170 -1.520 -2.270 1.00 0.00 C ATOM 147 CG LYS A 22 -8.560 -2.140 -2.290 1.00 0.00 C ATOM 148 CD LYS A 22 -9.280 -2.070 -3.640 1.00 0.00 C ATOM 149 CE LYS A 22 -10.650 -2.740 -3.610 1.00 0.00 C ATOM 150 NZ LYS A 22 -11.560 -2.080 -2.670 1.00 0.00 N ATOM 0 H LYS A 22 -4.921 -2.236 -2.670 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.240 -1.160 -0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.275 -0.436 -2.231 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.671 -1.758 -3.209 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.480 -3.185 -1.992 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.175 -1.641 -1.541 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.397 -1.026 -3.932 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.663 -2.547 -4.402 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.085 -2.722 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.536 -3.787 -3.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.508 -2.499 -2.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.209 -2.207 -1.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.610 -1.065 -2.890 1.00 0.00 H new ATOM 151 N VAL A 23 -6.870 -4.290 -1.030 1.00 0.00 N ATOM 152 CA VAL A 23 -7.410 -5.590 -0.600 1.00 0.00 C ATOM 153 C VAL A 23 -6.480 -6.130 0.500 1.00 0.00 C ATOM 154 O VAL A 23 -6.900 -6.690 1.510 1.00 0.00 O ATOM 155 CB VAL A 23 -7.460 -6.690 -1.660 1.00 0.00 C ATOM 156 CG1 VAL A 23 -8.280 -7.850 -1.160 1.00 0.00 C ATOM 157 CG2 VAL A 23 -8.050 -6.090 -2.870 1.00 0.00 C ATOM 0 H VAL A 23 -6.550 -4.313 -1.998 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.439 -5.385 -0.303 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.466 -7.078 -1.883 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.310 -8.629 -1.922 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.830 -8.249 -0.251 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.294 -7.513 -0.945 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.106 -6.841 -3.658 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.052 -5.725 -2.644 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.429 -5.259 -3.204 1.00 0.00 H new ATOM 158 N PHE A 24 -5.210 -5.910 0.200 1.00 0.00 N ATOM 159 CA PHE A 24 -4.060 -6.290 1.000 1.00 0.00 C ATOM 160 C PHE A 24 -4.200 -5.740 2.420 1.00 0.00 C ATOM 161 O PHE A 24 -4.360 -6.500 3.360 1.00 0.00 O ATOM 162 CB PHE A 24 -2.840 -5.590 0.320 1.00 0.00 C ATOM 163 CG PHE A 24 -1.530 -5.660 1.040 1.00 0.00 C ATOM 164 CD1 PHE A 24 -1.450 -5.010 2.300 1.00 0.00 C ATOM 165 CD2 PHE A 24 -0.670 -5.290 0.020 1.00 0.00 C ATOM 166 CE1 PHE A 24 -0.610 -3.940 2.470 1.00 0.00 C ATOM 167 CE2 PHE A 24 0.360 -4.330 0.240 1.00 0.00 C ATOM 168 CZ PHE A 24 0.390 -3.720 1.530 1.00 0.00 C ATOM 0 H PHE A 24 -4.940 -5.433 -0.660 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.956 -7.373 1.059 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.707 -6.027 -0.670 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.090 -4.539 0.173 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.052 -5.359 3.126 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.781 -5.736 -0.957 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.723 -3.281 3.318 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.078 -4.078 -0.527 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.213 -3.069 1.783 1.00 0.00 H new ATOM 169 N PHE A 25 -4.290 -4.410 2.470 1.00 0.00 N ATOM 170 CA PHE A 25 -4.340 -3.580 3.700 1.00 0.00 C ATOM 171 C PHE A 25 -5.590 -4.110 4.410 1.00 0.00 C ATOM 172 O PHE A 25 -5.460 -4.820 5.390 1.00 0.00 O ATOM 173 CB PHE A 25 -4.500 -2.160 3.280 1.00 0.00 C ATOM 174 CG PHE A 25 -5.050 -1.210 4.330 1.00 0.00 C ATOM 175 CD1 PHE A 25 -4.050 -0.900 5.220 1.00 0.00 C ATOM 176 CD2 PHE A 25 -6.350 -0.670 4.400 1.00 0.00 C ATOM 177 CE1 PHE A 25 -4.320 0.050 6.250 1.00 0.00 C ATOM 178 CE2 PHE A 25 -6.600 0.270 5.420 1.00 0.00 C ATOM 179 CZ PHE A 25 -5.590 0.640 6.330 1.00 0.00 C ATOM 0 H PHE A 25 -4.333 -3.845 1.622 1.00 0.00 H new ATOM 0 HA PHE A 25 -3.459 -3.628 4.341 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.529 -1.787 2.955 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.159 -2.131 2.412 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.079 -1.366 5.142 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.121 -0.964 3.703 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.552 0.313 6.963 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.581 0.714 5.505 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.794 1.379 7.090 1.00 0.00 H new ATOM 180 N LYS A 26 -6.650 -4.140 3.620 1.00 0.00 N ATOM 181 CA LYS A 26 -7.990 -4.610 3.890 1.00 0.00 C ATOM 182 C LYS A 26 -7.880 -5.890 4.830 1.00 0.00 C ATOM 183 O LYS A 26 -8.080 -5.840 6.030 1.00 0.00 O ATOM 184 CB LYS A 26 -8.920 -4.570 2.870 1.00 0.00 C ATOM 185 CG LYS A 26 -10.390 -4.510 3.090 1.00 0.00 C ATOM 186 CD LYS A 26 -11.260 -5.810 3.010 1.00 0.00 C ATOM 187 CE LYS A 26 -11.320 -6.380 1.590 1.00 0.00 C ATOM 188 NZ LYS A 26 -12.260 -5.620 0.750 1.00 0.00 N ATOM 0 H LYS A 26 -6.578 -3.794 2.663 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.533 -3.852 4.454 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.667 -3.702 2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.739 -5.453 2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.550 -4.076 4.077 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.796 -3.806 2.363 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -10.850 -6.562 3.684 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.271 -5.590 3.354 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.326 -6.354 1.143 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.626 -7.426 1.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.972 -5.693 -0.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.218 -6.008 0.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.255 -4.621 1.040 1.00 0.00 H new ATOM 189 N ARG A 27 -7.320 -6.930 4.200 1.00 0.00 N ATOM 190 CA ARG A 27 -7.020 -8.250 4.760 1.00 0.00 C ATOM 191 C ARG A 27 -6.070 -8.310 5.980 1.00 0.00 C ATOM 192 O ARG A 27 -6.290 -9.060 6.920 1.00 0.00 O ATOM 193 CB ARG A 27 -6.460 -9.170 3.670 1.00 0.00 C ATOM 194 CG ARG A 27 -6.810 -10.650 3.880 1.00 0.00 C ATOM 195 CD ARG A 27 -7.940 -11.120 2.960 1.00 0.00 C ATOM 196 NE ARG A 27 -9.250 -10.570 3.330 1.00 0.00 N ATOM 197 CZ ARG A 27 -10.110 -9.940 2.530 1.00 0.00 C ATOM 198 NH1 ARG A 27 -9.900 -9.800 1.220 1.00 0.00 N ATOM 199 NH2 ARG A 27 -11.270 -9.500 3.020 1.00 0.00 N ATOM 0 H ARG A 27 -7.047 -6.865 3.219 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.987 -8.577 5.141 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.843 -8.848 2.702 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.376 -9.062 3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.924 -11.259 3.702 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.102 -10.808 4.918 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.709 -10.833 1.934 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.990 -12.209 2.983 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.532 -10.682 4.304 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.055 -10.183 0.795 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.584 -9.310 0.643 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.496 -9.646 4.004 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.931 -9.017 2.411 1.00 0.00 H new ATOM 200 N ALA A 28 -5.030 -7.500 5.880 1.00 0.00 N ATOM 201 CA ALA A 28 -3.890 -7.190 6.770 1.00 0.00 C ATOM 202 C ALA A 28 -4.490 -6.670 8.110 1.00 0.00 C ATOM 203 O ALA A 28 -4.210 -7.160 9.200 1.00 0.00 O ATOM 204 CB ALA A 28 -3.030 -6.240 6.060 1.00 0.00 C ATOM 0 H ALA A 28 -4.941 -6.944 5.029 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.261 -8.044 7.020 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.175 -5.986 6.686 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.679 -6.690 5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.596 -5.336 5.834 1.00 0.00 H new ATOM 205 N VAL A 29 -5.360 -5.680 7.910 1.00 0.00 N ATOM 206 CA VAL A 29 -6.190 -4.750 8.720 1.00 0.00 C ATOM 207 C VAL A 29 -7.050 -5.720 9.560 1.00 0.00 C ATOM 208 O VAL A 29 -7.020 -5.790 10.790 1.00 0.00 O ATOM 209 CB VAL A 29 -6.630 -3.640 7.900 1.00 0.00 C ATOM 210 CG1 VAL A 29 -7.580 -2.640 8.470 1.00 0.00 C ATOM 211 CG2 VAL A 29 -5.380 -2.880 7.590 1.00 0.00 C ATOM 0 H VAL A 29 -5.546 -5.455 6.933 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.782 -4.091 9.487 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.186 -4.096 7.081 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.802 -1.880 7.720 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.503 -3.141 8.763 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.130 -2.168 9.343 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.623 -2.018 6.969 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.921 -2.541 8.518 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.684 -3.527 7.056 1.00 0.00 H new ATOM 212 N GLU A 30 -7.740 -6.490 8.740 1.00 0.00 N ATOM 213 CA GLU A 30 -8.630 -7.650 9.100 1.00 0.00 C ATOM 214 C GLU A 30 -7.880 -8.580 10.070 1.00 0.00 C ATOM 215 O GLU A 30 -8.470 -8.930 11.090 1.00 0.00 O ATOM 216 CB GLU A 30 -9.180 -8.040 7.780 1.00 0.00 C ATOM 217 CG GLU A 30 -9.530 -9.470 7.840 1.00 0.00 C ATOM 218 CD GLU A 30 -10.850 -9.960 7.190 1.00 0.00 C ATOM 219 OE1 GLU A 30 -10.790 -10.260 5.970 1.00 0.00 O ATOM 220 OE2 GLU A 30 -11.870 -9.960 7.900 1.00 0.00 O ATOM 0 H GLU A 30 -7.713 -6.337 7.732 1.00 0.00 H new ATOM 0 HA GLU A 30 -9.515 -7.529 9.725 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.059 -7.442 7.541 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.448 -7.859 6.993 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.713 -10.026 7.380 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -9.558 -9.756 8.891 1.00 0.00 H new ATOM 221 N GLY A 31 -6.710 -9.080 9.680 1.00 0.00 N ATOM 222 CA GLY A 31 -5.910 -10.010 10.470 1.00 0.00 C ATOM 223 C GLY A 31 -4.680 -9.440 11.190 1.00 0.00 C ATOM 224 O GLY A 31 -3.660 -10.120 11.240 1.00 0.00 O ATOM 0 H GLY A 31 -6.283 -8.844 8.785 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.560 -10.463 11.219 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.575 -10.811 9.811 1.00 0.00 H new ATOM 225 N GLN A 32 -4.830 -8.270 11.820 1.00 0.00 N ATOM 226 CA GLN A 32 -3.800 -7.500 12.560 1.00 0.00 C ATOM 227 C GLN A 32 -2.320 -7.700 12.180 1.00 0.00 C ATOM 228 O GLN A 32 -1.440 -7.590 13.040 1.00 0.00 O ATOM 229 CB GLN A 32 -4.020 -7.670 14.060 1.00 0.00 C ATOM 230 CG GLN A 32 -5.280 -6.940 14.530 1.00 0.00 C ATOM 231 CD GLN A 32 -6.550 -7.740 14.230 1.00 0.00 C ATOM 232 OE1 GLN A 32 -7.250 -7.370 13.170 1.00 0.00 O flip ATOM 233 NE2 GLN A 32 -6.920 -8.690 14.900 1.00 0.00 N flip ATOM 0 H GLN A 32 -5.733 -7.795 11.833 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.965 -6.472 12.238 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.103 -8.730 14.298 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.154 -7.288 14.601 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.213 -6.754 15.602 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.340 -5.968 14.041 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.382 -8.978 15.718 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -7.767 -9.197 14.642 1.00 0.00 H new ATOM 234 N HIS A 33 -2.030 -7.770 10.890 1.00 0.00 N ATOM 235 CA HIS A 33 -0.640 -7.980 10.410 1.00 0.00 C ATOM 236 C HIS A 33 0.120 -6.650 10.430 1.00 0.00 C ATOM 237 O HIS A 33 -0.090 -5.790 9.580 1.00 0.00 O ATOM 238 CB HIS A 33 -0.460 -8.670 9.060 1.00 0.00 C ATOM 239 CG HIS A 33 0.790 -9.520 9.170 1.00 0.00 C ATOM 240 ND1 HIS A 33 2.080 -9.220 9.100 1.00 0.00 N ATOM 241 CD2 HIS A 33 0.650 -10.750 9.570 1.00 0.00 C ATOM 242 CE1 HIS A 33 2.750 -10.330 9.420 1.00 0.00 C ATOM 243 NE2 HIS A 33 1.870 -11.280 9.710 1.00 0.00 N ATOM 0 H HIS A 33 -2.723 -7.687 10.146 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.225 -8.699 11.117 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.327 -9.286 8.821 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.360 -7.936 8.260 1.00 0.00 H new ATOM 0 HD1 HIS A 33 2.482 -8.317 8.850 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.287 -11.254 9.756 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.825 -10.436 9.439 1.00 0.00 H new ATOM 244 N ASN A 34 0.940 -6.490 11.470 1.00 0.00 N ATOM 245 CA ASN A 34 1.860 -5.340 11.560 1.00 0.00 C ATOM 246 C ASN A 34 2.810 -5.450 10.340 1.00 0.00 C ATOM 247 O ASN A 34 3.230 -6.550 10.000 1.00 0.00 O ATOM 248 CB ASN A 34 2.490 -5.060 12.900 1.00 0.00 C ATOM 249 CG ASN A 34 3.560 -3.950 12.850 1.00 0.00 C ATOM 250 OD1 ASN A 34 4.680 -4.160 12.410 1.00 0.00 O ATOM 251 ND2 ASN A 34 3.170 -2.710 13.070 1.00 0.00 N ATOM 0 H ASN A 34 0.991 -7.134 12.260 1.00 0.00 H new ATOM 0 HA ASN A 34 1.291 -4.412 11.502 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.712 -4.773 13.607 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.944 -5.976 13.279 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.802 -1.934 12.873 1.00 0.00 H new ATOM 0 HD22 ASN A 34 2.236 -2.527 13.437 1.00 0.00 H new ATOM 252 N TYR A 35 3.180 -4.310 9.780 1.00 0.00 N ATOM 253 CA TYR A 35 3.870 -4.410 8.480 1.00 0.00 C ATOM 254 C TYR A 35 4.990 -3.340 8.610 1.00 0.00 C ATOM 255 O TYR A 35 4.760 -2.190 8.220 1.00 0.00 O ATOM 256 CB TYR A 35 2.970 -4.130 7.310 1.00 0.00 C ATOM 257 CG TYR A 35 2.760 -5.290 6.400 1.00 0.00 C ATOM 258 CD1 TYR A 35 2.680 -6.650 6.760 1.00 0.00 C ATOM 259 CD2 TYR A 35 2.090 -4.760 5.330 1.00 0.00 C ATOM 260 CE1 TYR A 35 1.860 -7.480 5.960 1.00 0.00 C ATOM 261 CE2 TYR A 35 1.490 -5.590 4.380 1.00 0.00 C ATOM 262 CZ TYR A 35 1.340 -6.960 4.750 1.00 0.00 C ATOM 263 OH TYR A 35 0.650 -7.780 3.920 1.00 0.00 O ATOM 0 H TYR A 35 3.037 -3.373 10.155 1.00 0.00 H new ATOM 0 HA TYR A 35 4.240 -5.416 8.281 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.002 -3.798 7.684 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.389 -3.305 6.735 1.00 0.00 H new ATOM 0 HD1 TYR A 35 3.221 -7.041 7.609 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.025 -3.688 5.219 1.00 0.00 H new ATOM 0 HE1 TYR A 35 1.635 -8.491 6.266 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.159 -5.217 3.422 1.00 0.00 H new ATOM 0 HH TYR A 35 0.357 -7.276 3.132 1.00 0.00 H new ATOM 264 N LEU A 36 6.140 -3.610 9.240 1.00 0.00 N ATOM 265 CA LEU A 36 7.160 -2.570 9.320 1.00 0.00 C ATOM 266 C LEU A 36 8.330 -2.660 8.310 1.00 0.00 C ATOM 267 O LEU A 36 9.400 -3.180 8.640 1.00 0.00 O ATOM 268 CB LEU A 36 7.730 -2.300 10.720 1.00 0.00 C ATOM 269 CG LEU A 36 6.790 -1.420 11.540 1.00 0.00 C ATOM 270 CD1 LEU A 36 7.080 -1.620 13.030 1.00 0.00 C ATOM 271 CD2 LEU A 36 6.910 0.050 11.140 1.00 0.00 C ATOM 0 H LEU A 36 6.377 -4.498 9.682 1.00 0.00 H new ATOM 0 HA LEU A 36 6.547 -1.717 9.027 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.891 -3.245 11.238 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.702 -1.815 10.632 1.00 0.00 H new ATOM 0 HG LEU A 36 5.761 -1.717 11.337 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.410 -0.993 13.618 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.923 -2.666 13.294 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.113 -1.344 13.240 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.227 0.648 11.743 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.933 0.390 11.305 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.656 0.162 10.086 1.00 0.00 H new ATOM 272 N CYS A 37 8.240 -1.850 7.260 1.00 0.00 N ATOM 273 CA CYS A 37 9.150 -1.840 6.080 1.00 0.00 C ATOM 274 C CYS A 37 10.330 -2.820 6.050 1.00 0.00 C ATOM 275 O CYS A 37 10.170 -4.020 6.240 1.00 0.00 O ATOM 276 CB CYS A 37 9.330 -0.350 5.790 1.00 0.00 C ATOM 277 SG CYS A 37 10.150 -0.030 4.190 1.00 0.00 S ATOM 0 H CYS A 37 7.505 -1.146 7.188 1.00 0.00 H new ATOM 0 HA CYS A 37 8.734 -2.336 5.203 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.355 0.136 5.796 1.00 0.00 H new ATOM 0 HB3 CYS A 37 9.917 0.102 6.590 1.00 0.00 H new ATOM 0 HG CYS A 37 9.731 1.102 3.706 1.00 0.00 H new ATOM 314 N CYS A 43 13.000 1.420 0.730 1.00 0.00 N ATOM 315 CA CYS A 43 12.080 0.750 -0.210 1.00 0.00 C ATOM 316 C CYS A 43 11.700 1.720 -1.340 1.00 0.00 C ATOM 317 O CYS A 43 10.970 2.700 -1.140 1.00 0.00 O ATOM 318 CB CYS A 43 11.040 0.090 0.550 1.00 0.00 C ATOM 319 SG CYS A 43 9.730 -0.810 -0.370 1.00 0.00 S ATOM 0 HA CYS A 43 12.528 -0.072 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 43 11.520 -0.619 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 43 10.554 0.842 1.171 1.00 0.00 H new ATOM 0 HG CYS A 43 10.271 -1.750 -1.087 1.00 0.00 H new ATOM 320 N ILE A 44 11.960 1.170 -2.520 1.00 0.00 N ATOM 321 CA ILE A 44 11.760 1.760 -3.870 1.00 0.00 C ATOM 322 C ILE A 44 10.240 2.020 -4.040 1.00 0.00 C ATOM 323 O ILE A 44 9.880 3.180 -4.230 1.00 0.00 O ATOM 324 CB ILE A 44 12.620 1.140 -4.910 1.00 0.00 C ATOM 325 CG1 ILE A 44 13.990 1.830 -4.940 1.00 0.00 C ATOM 326 CG2 ILE A 44 12.060 1.560 -6.250 1.00 0.00 C ATOM 327 CD1 ILE A 44 14.780 1.840 -3.630 1.00 0.00 C ATOM 0 H ILE A 44 12.346 0.228 -2.580 1.00 0.00 H new ATOM 0 HA ILE A 44 12.171 2.758 -4.021 1.00 0.00 H new ATOM 0 HB ILE A 44 12.673 0.068 -4.718 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.600 1.344 -5.702 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.845 2.862 -5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.662 1.126 -7.048 1.00 0.00 H new ATOM 0 HG22 ILE A 44 11.032 1.210 -6.340 1.00 0.00 H new ATOM 0 HG23 ILE A 44 12.082 2.647 -6.329 1.00 0.00 H new ATOM 0 HD11 ILE A 44 15.728 2.356 -3.781 1.00 0.00 H new ATOM 0 HD12 ILE A 44 14.204 2.356 -2.862 1.00 0.00 H new ATOM 0 HD13 ILE A 44 14.971 0.815 -3.312 1.00 0.00 H new ATOM 328 N ILE A 45 9.550 0.940 -4.370 1.00 0.00 N ATOM 329 CA ILE A 45 8.090 0.900 -4.620 1.00 0.00 C ATOM 330 C ILE A 45 7.720 1.940 -5.680 1.00 0.00 C ATOM 331 O ILE A 45 7.220 3.030 -5.400 1.00 0.00 O ATOM 332 CB ILE A 45 7.380 0.890 -3.240 1.00 0.00 C ATOM 333 CG1 ILE A 45 6.120 0.170 -2.930 1.00 0.00 C ATOM 334 CG2 ILE A 45 7.370 2.320 -2.650 1.00 0.00 C ATOM 335 CD1 ILE A 45 6.270 -0.400 -1.510 1.00 0.00 C ATOM 0 H ILE A 45 9.992 0.027 -4.479 1.00 0.00 H new ATOM 0 HA ILE A 45 7.719 -0.009 -5.094 1.00 0.00 H new ATOM 0 HB ILE A 45 8.029 0.163 -2.752 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.266 0.844 -2.987 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.944 -0.629 -3.650 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.871 2.310 -1.681 1.00 0.00 H new ATOM 0 HG22 ILE A 45 8.395 2.670 -2.527 1.00 0.00 H new ATOM 0 HG23 ILE A 45 6.837 2.989 -3.326 1.00 0.00 H new ATOM 0 HD11 ILE A 45 5.364 -0.940 -1.237 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.121 -1.080 -1.479 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.432 0.416 -0.806 1.00 0.00 H new ATOM 336 N ASP A 46 7.820 1.520 -6.940 1.00 0.00 N ATOM 337 CA ASP A 46 7.760 2.570 -7.920 1.00 0.00 C ATOM 338 C ASP A 46 6.850 2.170 -9.130 1.00 0.00 C ATOM 339 O ASP A 46 6.570 0.990 -9.260 1.00 0.00 O ATOM 340 CB ASP A 46 9.000 3.300 -8.250 1.00 0.00 C ATOM 341 CG ASP A 46 10.120 2.600 -9.050 1.00 0.00 C ATOM 342 OD1 ASP A 46 9.740 1.650 -9.770 1.00 0.00 O ATOM 343 OD2 ASP A 46 11.280 3.050 -8.990 1.00 0.00 O ATOM 0 H ASP A 46 7.931 0.562 -7.272 1.00 0.00 H new ATOM 0 HA ASP A 46 7.261 3.386 -7.398 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.712 4.191 -8.807 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.436 3.639 -7.310 1.00 0.00 H new ATOM 344 N LYS A 47 6.880 3.030 -10.140 1.00 0.00 N ATOM 345 CA LYS A 47 6.120 3.020 -11.410 1.00 0.00 C ATOM 346 C LYS A 47 6.180 1.700 -12.180 1.00 0.00 C ATOM 347 O LYS A 47 5.190 1.220 -12.720 1.00 0.00 O ATOM 348 CB LYS A 47 6.780 4.060 -12.320 1.00 0.00 C ATOM 349 CG LYS A 47 6.550 5.560 -12.090 1.00 0.00 C ATOM 350 CD LYS A 47 7.760 6.220 -11.440 1.00 0.00 C ATOM 351 CE LYS A 47 7.470 6.740 -10.020 1.00 0.00 C ATOM 352 NZ LYS A 47 6.800 5.770 -9.150 1.00 0.00 N ATOM 0 H LYS A 47 7.498 3.841 -10.098 1.00 0.00 H new ATOM 0 HA LYS A 47 5.077 3.208 -11.156 1.00 0.00 H new ATOM 0 HB2 LYS A 47 7.856 3.890 -12.275 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.465 3.840 -13.340 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.337 6.046 -13.042 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.674 5.701 -11.457 1.00 0.00 H new ATOM 0 HD2 LYS A 47 8.580 5.503 -11.398 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.094 7.049 -12.064 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.410 7.039 -9.556 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.851 7.634 -10.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 7.076 5.941 -8.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 5.769 5.873 -9.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.078 4.806 -9.426 1.00 0.00 H new ATOM 353 N ILE A 48 7.350 1.080 -12.020 1.00 0.00 N ATOM 354 CA ILE A 48 7.790 -0.170 -12.660 1.00 0.00 C ATOM 355 C ILE A 48 6.860 -1.320 -12.210 1.00 0.00 C ATOM 356 O ILE A 48 6.570 -2.250 -12.950 1.00 0.00 O ATOM 357 CB ILE A 48 9.200 -0.400 -12.230 1.00 0.00 C ATOM 358 CG1 ILE A 48 10.270 0.590 -12.650 1.00 0.00 C ATOM 359 CG2 ILE A 48 9.870 -1.790 -12.330 1.00 0.00 C ATOM 360 CD1 ILE A 48 10.590 0.810 -14.160 1.00 0.00 C ATOM 0 H ILE A 48 8.066 1.459 -11.400 1.00 0.00 H new ATOM 0 HA ILE A 48 7.742 -0.118 -13.748 1.00 0.00 H new ATOM 0 HB ILE A 48 8.883 -0.249 -11.198 1.00 0.00 H new ATOM 0 HG12 ILE A 48 9.994 1.559 -12.234 1.00 0.00 H new ATOM 0 HG13 ILE A 48 11.198 0.288 -12.164 1.00 0.00 H new ATOM 0 HG21 ILE A 48 10.894 -1.727 -11.963 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.312 -2.507 -11.728 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.876 -2.117 -13.370 1.00 0.00 H new ATOM 0 HD11 ILE A 48 11.381 1.553 -14.260 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.918 -0.130 -14.603 1.00 0.00 H new ATOM 0 HD13 ILE A 48 9.695 1.161 -14.674 1.00 0.00 H new ATOM 361 N ARG A 49 6.680 -1.240 -10.890 1.00 0.00 N ATOM 362 CA ARG A 49 5.930 -2.100 -9.950 1.00 0.00 C ATOM 363 C ARG A 49 6.630 -1.970 -8.580 1.00 0.00 C ATOM 364 O ARG A 49 6.140 -1.320 -7.660 1.00 0.00 O ATOM 365 CB ARG A 49 5.930 -3.580 -10.360 1.00 0.00 C ATOM 366 CG ARG A 49 5.010 -4.440 -9.500 1.00 0.00 C ATOM 367 CD ARG A 49 5.500 -5.890 -9.500 1.00 0.00 C ATOM 368 NE ARG A 49 6.440 -6.140 -8.380 1.00 0.00 N ATOM 369 CZ ARG A 49 7.750 -5.900 -8.340 1.00 0.00 C ATOM 370 NH1 ARG A 49 8.460 -5.540 -9.420 1.00 0.00 N ATOM 371 NH2 ARG A 49 8.430 -6.200 -7.240 1.00 0.00 N ATOM 0 H ARG A 49 7.112 -0.469 -10.380 1.00 0.00 H new ATOM 0 HA ARG A 49 4.889 -1.777 -9.933 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.624 -3.662 -11.403 1.00 0.00 H new ATOM 0 HB3 ARG A 49 6.946 -3.969 -10.295 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.987 -4.055 -8.480 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.990 -4.392 -9.883 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.647 -6.564 -9.420 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.992 -6.110 -10.447 1.00 0.00 H new ATOM 0 HE ARG A 49 6.034 -6.545 -7.537 1.00 0.00 H new ATOM 0 HH11 ARG A 49 7.998 -5.439 -10.324 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.462 -5.367 -9.337 1.00 0.00 H new ATOM 0 HH21 ARG A 49 7.949 -6.609 -6.439 1.00 0.00 H new ATOM 0 HH22 ARG A 49 9.433 -6.021 -7.196 1.00 0.00 H new ATOM 372 N ARG A 50 7.900 -2.350 -8.610 1.00 0.00 N ATOM 373 CA ARG A 50 8.850 -2.410 -7.480 1.00 0.00 C ATOM 374 C ARG A 50 8.220 -2.650 -6.100 1.00 0.00 C ATOM 375 O ARG A 50 8.650 -2.080 -5.100 1.00 0.00 O ATOM 376 CB ARG A 50 9.770 -1.180 -7.510 1.00 0.00 C ATOM 377 CG ARG A 50 10.780 -1.220 -8.660 1.00 0.00 C ATOM 378 CD ARG A 50 12.160 -1.730 -8.260 1.00 0.00 C ATOM 379 NE ARG A 50 12.160 -3.170 -7.940 1.00 0.00 N ATOM 380 CZ ARG A 50 13.050 -4.090 -8.360 1.00 0.00 C ATOM 381 NH1 ARG A 50 14.120 -3.760 -9.090 1.00 0.00 N ATOM 382 NH2 ARG A 50 12.910 -5.350 -7.980 1.00 0.00 N ATOM 0 H ARG A 50 8.336 -2.648 -9.482 1.00 0.00 H new ATOM 0 HA ARG A 50 9.447 -3.310 -7.630 1.00 0.00 H new ATOM 0 HB2 ARG A 50 9.162 -0.280 -7.598 1.00 0.00 H new ATOM 0 HB3 ARG A 50 10.307 -1.111 -6.564 1.00 0.00 H new ATOM 0 HG2 ARG A 50 10.386 -1.855 -9.453 1.00 0.00 H new ATOM 0 HG3 ARG A 50 10.881 -0.217 -9.075 1.00 0.00 H new ATOM 0 HD2 ARG A 50 12.863 -1.542 -9.072 1.00 0.00 H new ATOM 0 HD3 ARG A 50 12.514 -1.169 -7.395 1.00 0.00 H new ATOM 0 HE ARG A 50 11.408 -3.504 -7.338 1.00 0.00 H new ATOM 0 HH11 ARG A 50 14.282 -2.786 -9.346 1.00 0.00 H new ATOM 0 HH12 ARG A 50 14.774 -4.482 -9.391 1.00 0.00 H new ATOM 0 HH21 ARG A 50 12.134 -5.617 -7.375 1.00 0.00 H new ATOM 0 HH22 ARG A 50 13.578 -6.054 -8.293 1.00 0.00 H new ATOM 383 N LYS A 51 7.460 -3.740 -6.060 1.00 0.00 N ATOM 384 CA LYS A 51 6.690 -4.220 -4.880 1.00 0.00 C ATOM 385 C LYS A 51 7.670 -4.980 -3.930 1.00 0.00 C ATOM 386 O LYS A 51 7.260 -5.830 -3.160 1.00 0.00 O ATOM 387 CB LYS A 51 5.480 -5.010 -5.230 1.00 0.00 C ATOM 388 CG LYS A 51 4.360 -4.050 -5.620 1.00 0.00 C ATOM 389 CD LYS A 51 3.070 -4.800 -5.970 1.00 0.00 C ATOM 390 CE LYS A 51 1.920 -3.860 -6.370 1.00 0.00 C ATOM 391 NZ LYS A 51 1.140 -3.460 -5.200 1.00 0.00 N ATOM 0 H LYS A 51 7.348 -4.348 -6.871 1.00 0.00 H new ATOM 0 HA LYS A 51 6.279 -3.356 -4.358 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.698 -5.689 -6.054 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.173 -5.624 -4.384 1.00 0.00 H new ATOM 0 HG2 LYS A 51 4.169 -3.360 -4.798 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.675 -3.450 -6.473 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.269 -5.491 -6.789 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.761 -5.400 -5.114 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.323 -2.975 -6.863 1.00 0.00 H new ATOM 0 HE3 LYS A 51 1.272 -4.359 -7.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.131 -3.643 -5.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.452 -4.006 -4.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.281 -2.446 -5.019 1.00 0.00 H new ATOM 392 N ASN A 52 8.850 -4.390 -3.780 1.00 0.00 N ATOM 393 CA ASN A 52 10.030 -4.870 -2.990 1.00 0.00 C ATOM 394 C ASN A 52 9.850 -4.790 -1.480 1.00 0.00 C ATOM 395 O ASN A 52 10.780 -5.100 -0.740 1.00 0.00 O ATOM 396 CB ASN A 52 11.210 -4.040 -3.510 1.00 0.00 C ATOM 397 CG ASN A 52 11.610 -4.330 -4.960 1.00 0.00 C ATOM 398 OD1 ASN A 52 10.800 -4.600 -5.850 1.00 0.00 O ATOM 399 ND2 ASN A 52 12.890 -4.220 -5.250 1.00 0.00 N ATOM 0 H ASN A 52 9.045 -3.496 -4.232 1.00 0.00 H new ATOM 0 HA ASN A 52 10.189 -5.938 -3.137 1.00 0.00 H new ATOM 0 HB2 ASN A 52 10.959 -2.983 -3.422 1.00 0.00 H new ATOM 0 HB3 ASN A 52 12.072 -4.218 -2.867 1.00 0.00 H new ATOM 0 HD21 ASN A 52 13.209 -4.358 -6.209 1.00 0.00 H new ATOM 0 HD22 ASN A 52 13.562 -3.997 -4.516 1.00 0.00 H new ATOM 400 N CYS A 53 8.630 -4.480 -1.050 1.00 0.00 N ATOM 401 CA CYS A 53 8.160 -4.380 0.340 1.00 0.00 C ATOM 402 C CYS A 53 6.720 -3.950 0.560 1.00 0.00 C ATOM 403 O CYS A 53 6.420 -2.760 0.600 1.00 0.00 O ATOM 404 CB CYS A 53 9.120 -3.590 1.270 1.00 0.00 C ATOM 405 SG CYS A 53 8.450 -3.080 2.900 1.00 0.00 S ATOM 0 H CYS A 53 7.881 -4.275 -1.712 1.00 0.00 H new ATOM 0 HA CYS A 53 8.175 -5.430 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.007 -4.200 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.447 -2.695 0.741 1.00 0.00 H new ATOM 0 HG CYS A 53 9.101 -2.040 3.331 1.00 0.00 H new ATOM 406 N PRO A 54 5.860 -4.920 0.910 1.00 0.00 N ATOM 407 CA PRO A 54 4.420 -4.680 1.140 1.00 0.00 C ATOM 408 C PRO A 54 4.150 -3.730 2.310 1.00 0.00 C ATOM 409 O PRO A 54 3.240 -2.910 2.240 1.00 0.00 O ATOM 410 CB PRO A 54 3.830 -6.070 1.380 1.00 0.00 C ATOM 411 CG PRO A 54 4.840 -7.010 0.710 1.00 0.00 C ATOM 412 CD PRO A 54 6.170 -6.350 1.090 1.00 0.00 C ATOM 0 HA PRO A 54 3.961 -4.178 0.288 1.00 0.00 H new ATOM 0 HB2 PRO A 54 3.727 -6.284 2.444 1.00 0.00 H new ATOM 0 HB3 PRO A 54 2.838 -6.166 0.938 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.765 -8.029 1.088 1.00 0.00 H new ATOM 0 HG3 PRO A 54 4.700 -7.060 -0.370 1.00 0.00 H new ATOM 0 HD2 PRO A 54 6.462 -6.579 2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 54 6.987 -6.675 0.446 1.00 0.00 H new ATOM 413 N ALA A 55 5.100 -3.630 3.240 1.00 0.00 N ATOM 414 CA ALA A 55 4.970 -2.830 4.450 1.00 0.00 C ATOM 415 C ALA A 55 5.050 -1.310 4.140 1.00 0.00 C ATOM 416 O ALA A 55 4.140 -0.550 4.460 1.00 0.00 O ATOM 417 CB ALA A 55 5.990 -3.270 5.440 1.00 0.00 C ATOM 0 H ALA A 55 5.996 -4.113 3.169 1.00 0.00 H new ATOM 0 HA ALA A 55 3.984 -2.989 4.886 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.897 -2.674 6.348 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.835 -4.322 5.679 1.00 0.00 H new ATOM 0 HB3 ALA A 55 6.987 -3.137 5.019 1.00 0.00 H new ATOM 418 N CYS A 56 6.020 -0.990 3.280 1.00 0.00 N ATOM 419 CA CYS A 56 6.290 0.370 2.800 1.00 0.00 C ATOM 420 C CYS A 56 5.090 0.890 1.980 1.00 0.00 C ATOM 421 O CYS A 56 4.630 2.010 2.180 1.00 0.00 O ATOM 422 CB CYS A 56 7.580 0.480 2.100 1.00 0.00 C ATOM 423 SG CYS A 56 8.020 1.960 1.100 1.00 0.00 S ATOM 0 H CYS A 56 6.655 -1.685 2.888 1.00 0.00 H new ATOM 0 HA CYS A 56 6.398 1.025 3.664 1.00 0.00 H new ATOM 0 HB2 CYS A 56 8.358 0.367 2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 56 7.652 -0.381 1.436 1.00 0.00 H new ATOM 0 HG CYS A 56 8.808 1.608 0.128 1.00 0.00 H new ATOM 424 N ARG A 57 4.450 -0.080 1.340 1.00 0.00 N ATOM 425 CA ARG A 57 3.260 0.160 0.520 1.00 0.00 C ATOM 426 C ARG A 57 2.070 0.540 1.410 1.00 0.00 C ATOM 427 O ARG A 57 1.720 1.710 1.390 1.00 0.00 O ATOM 428 CB ARG A 57 3.050 -1.090 -0.290 1.00 0.00 C ATOM 429 CG ARG A 57 2.370 -0.820 -1.640 1.00 0.00 C ATOM 430 CD ARG A 57 2.740 -1.860 -2.700 1.00 0.00 C ATOM 431 NE ARG A 57 2.240 -3.200 -2.360 1.00 0.00 N ATOM 432 CZ ARG A 57 2.970 -4.320 -2.290 1.00 0.00 C ATOM 433 NH1 ARG A 57 4.300 -4.280 -2.210 1.00 0.00 N ATOM 434 NH2 ARG A 57 2.380 -5.490 -2.080 1.00 0.00 N ATOM 0 H ARG A 57 4.738 -1.058 1.372 1.00 0.00 H new ATOM 0 HA ARG A 57 3.377 1.004 -0.160 1.00 0.00 H new ATOM 0 HB2 ARG A 57 4.013 -1.570 -0.464 1.00 0.00 H new ATOM 0 HB3 ARG A 57 2.443 -1.791 0.283 1.00 0.00 H new ATOM 0 HG2 ARG A 57 1.289 -0.813 -1.504 1.00 0.00 H new ATOM 0 HG3 ARG A 57 2.653 0.171 -1.994 1.00 0.00 H new ATOM 0 HD2 ARG A 57 2.332 -1.555 -3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 57 3.824 -1.895 -2.810 1.00 0.00 H new ATOM 0 HE ARG A 57 1.244 -3.284 -2.159 1.00 0.00 H new ATOM 0 HH11 ARG A 57 4.784 -3.382 -2.201 1.00 0.00 H new ATOM 0 HH12 ARG A 57 4.834 -5.147 -2.158 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.367 -5.538 -1.971 1.00 0.00 H new ATOM 0 HH22 ARG A 57 2.940 -6.341 -2.027 1.00 0.00 H new ATOM 435 N TYR A 58 1.890 -0.240 2.480 1.00 0.00 N ATOM 436 CA TYR A 58 0.800 -0.080 3.450 1.00 0.00 C ATOM 437 C TYR A 58 0.990 1.320 4.080 1.00 0.00 C ATOM 438 O TYR A 58 0.160 2.190 3.870 1.00 0.00 O ATOM 439 CB TYR A 58 0.790 -1.180 4.480 1.00 0.00 C ATOM 440 CG TYR A 58 -0.260 -1.170 5.600 1.00 0.00 C ATOM 441 CD1 TYR A 58 -0.510 -0.020 6.370 1.00 0.00 C ATOM 442 CD2 TYR A 58 -0.820 -2.420 5.940 1.00 0.00 C ATOM 443 CE1 TYR A 58 -1.300 -0.120 7.520 1.00 0.00 C ATOM 444 CE2 TYR A 58 -1.700 -2.510 7.020 1.00 0.00 C ATOM 445 CZ TYR A 58 -1.860 -1.370 7.850 1.00 0.00 C ATOM 446 OH TYR A 58 -2.570 -1.490 9.000 1.00 0.00 O ATOM 0 H TYR A 58 2.511 -1.018 2.702 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.172 -0.155 2.963 1.00 0.00 H new ATOM 0 HB2 TYR A 58 0.686 -2.124 3.946 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.771 -1.189 4.955 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -0.095 0.933 6.076 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -0.569 -3.301 5.368 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.477 0.744 8.143 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -2.244 -3.422 7.218 1.00 0.00 H new ATOM 0 HH TYR A 58 -2.995 -0.633 9.213 1.00 0.00 H new ATOM 447 N ARG A 59 2.200 1.550 4.560 1.00 0.00 N ATOM 448 CA ARG A 59 2.620 2.790 5.250 1.00 0.00 C ATOM 449 C ARG A 59 2.320 4.050 4.430 1.00 0.00 C ATOM 450 O ARG A 59 1.370 4.770 4.730 1.00 0.00 O ATOM 451 CB ARG A 59 4.120 2.610 5.530 1.00 0.00 C ATOM 452 CG ARG A 59 4.810 3.660 6.360 1.00 0.00 C ATOM 453 CD ARG A 59 6.270 3.560 5.960 1.00 0.00 C ATOM 454 NE ARG A 59 6.790 4.790 5.310 1.00 0.00 N ATOM 455 CZ ARG A 59 7.000 5.990 5.870 1.00 0.00 C ATOM 456 NH1 ARG A 59 6.440 6.350 7.020 1.00 0.00 N ATOM 457 NH2 ARG A 59 7.530 6.960 5.140 1.00 0.00 N ATOM 0 H ARG A 59 2.953 0.866 4.485 1.00 0.00 H new ATOM 0 HA ARG A 59 2.060 2.940 6.173 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.255 1.649 6.026 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.635 2.549 4.571 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.410 4.653 6.157 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.677 3.475 7.426 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.868 3.346 6.846 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.396 2.718 5.280 1.00 0.00 H new ATOM 0 HE ARG A 59 7.014 4.712 4.318 1.00 0.00 H new ATOM 0 HH11 ARG A 59 5.823 5.703 7.512 1.00 0.00 H new ATOM 0 HH12 ARG A 59 6.627 7.273 7.411 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.773 6.789 4.164 1.00 0.00 H new ATOM 0 HH22 ARG A 59 7.695 7.878 5.554 1.00 0.00 H new ATOM 458 N LYS A 60 2.750 4.000 3.170 1.00 0.00 N ATOM 459 CA LYS A 60 2.560 5.140 2.280 1.00 0.00 C ATOM 460 C LYS A 60 1.210 5.180 1.560 1.00 0.00 C ATOM 461 O LYS A 60 0.780 6.240 1.130 1.00 0.00 O ATOM 462 CB LYS A 60 3.730 5.220 1.290 1.00 0.00 C ATOM 463 CG LYS A 60 5.020 5.590 2.030 1.00 0.00 C ATOM 464 CD LYS A 60 6.280 5.240 1.240 1.00 0.00 C ATOM 465 CE LYS A 60 7.500 5.550 2.120 1.00 0.00 C ATOM 466 NZ LYS A 60 8.730 4.950 1.590 1.00 0.00 N ATOM 0 H LYS A 60 3.223 3.199 2.750 1.00 0.00 H new ATOM 0 HA LYS A 60 2.547 6.025 2.916 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.854 4.263 0.783 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.516 5.963 0.521 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.016 6.659 2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 60 5.044 5.073 2.989 1.00 0.00 H new ATOM 0 HD2 LYS A 60 6.272 4.187 0.959 1.00 0.00 H new ATOM 0 HD3 LYS A 60 6.322 5.816 0.316 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.627 6.630 2.195 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.322 5.179 3.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 9.518 5.141 2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 8.602 3.922 1.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 8.943 5.361 0.659 1.00 0.00 H new ATOM 467 N CYS A 61 0.450 4.090 1.670 1.00 0.00 N ATOM 468 CA CYS A 61 -0.950 4.020 1.210 1.00 0.00 C ATOM 469 C CYS A 61 -1.790 4.860 2.160 1.00 0.00 C ATOM 470 O CYS A 61 -2.390 5.830 1.710 1.00 0.00 O ATOM 471 CB CYS A 61 -1.470 2.590 1.180 1.00 0.00 C ATOM 472 SG CYS A 61 -0.790 1.560 -0.180 1.00 0.00 S ATOM 0 H CYS A 61 0.785 3.220 2.083 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.011 4.398 0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -1.237 2.112 2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.556 2.614 1.092 1.00 0.00 H new ATOM 0 HG CYS A 61 0.508 1.621 -0.163 1.00 0.00 H new ATOM 473 N LEU A 62 -1.400 4.810 3.440 1.00 0.00 N ATOM 474 CA LEU A 62 -2.060 5.530 4.560 1.00 0.00 C ATOM 475 C LEU A 62 -1.870 7.050 4.360 1.00 0.00 C ATOM 476 O LEU A 62 -2.770 7.870 4.530 1.00 0.00 O ATOM 477 CB LEU A 62 -1.580 5.200 5.930 1.00 0.00 C ATOM 478 CG LEU A 62 -1.470 3.700 6.120 1.00 0.00 C ATOM 479 CD1 LEU A 62 -0.670 3.550 7.390 1.00 0.00 C ATOM 480 CD2 LEU A 62 -2.850 3.060 6.150 1.00 0.00 C ATOM 0 H LEU A 62 -0.598 4.257 3.743 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.100 5.205 4.517 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.609 5.664 6.101 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.265 5.615 6.669 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.971 3.179 5.303 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.536 2.491 7.613 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.305 4.020 7.263 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.200 4.030 8.213 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.749 1.983 6.287 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.427 3.478 6.975 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.364 3.259 5.210 1.00 0.00 H new ATOM 481 N GLN A 63 -0.620 7.310 4.000 1.00 0.00 N ATOM 482 CA GLN A 63 0.160 8.540 3.820 1.00 0.00 C ATOM 483 C GLN A 63 -0.300 9.280 2.540 1.00 0.00 C ATOM 484 O GLN A 63 -0.210 10.500 2.430 1.00 0.00 O ATOM 485 CB GLN A 63 1.560 8.160 4.110 1.00 0.00 C ATOM 486 CG GLN A 63 1.770 7.770 5.550 1.00 0.00 C ATOM 487 CD GLN A 63 3.060 7.010 5.940 1.00 0.00 C ATOM 488 OE1 GLN A 63 4.190 7.390 5.380 1.00 0.00 O flip ATOM 489 NE2 GLN A 63 3.050 6.170 6.820 1.00 0.00 N flip ATOM 0 H GLN A 63 -0.018 6.514 3.788 1.00 0.00 H new ATOM 0 HA GLN A 63 0.001 9.373 4.505 1.00 0.00 H new ATOM 0 HB2 GLN A 63 1.847 7.328 3.467 1.00 0.00 H new ATOM 0 HB3 GLN A 63 2.217 8.994 3.864 1.00 0.00 H new ATOM 0 HG2 GLN A 63 1.732 8.681 6.147 1.00 0.00 H new ATOM 0 HG3 GLN A 63 0.922 7.155 5.852 1.00 0.00 H new ATOM 0 HE21 GLN A 63 2.167 5.886 7.244 1.00 0.00 H new ATOM 0 HE22 GLN A 63 3.925 5.750 7.134 1.00 0.00 H new ATOM 490 N ALA A 64 -0.730 8.460 1.590 1.00 0.00 N ATOM 491 CA ALA A 64 -1.340 8.880 0.320 1.00 0.00 C ATOM 492 C ALA A 64 -2.790 9.350 0.570 1.00 0.00 C ATOM 493 O ALA A 64 -3.400 10.050 -0.240 1.00 0.00 O ATOM 494 CB ALA A 64 -1.350 7.700 -0.630 1.00 0.00 C ATOM 0 H ALA A 64 -0.664 7.446 1.679 1.00 0.00 H new ATOM 0 HA ALA A 64 -0.767 9.701 -0.111 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -1.800 7.999 -1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -0.328 7.365 -0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -1.929 6.886 -0.193 1.00 0.00 H new ATOM 495 N GLY A 65 -3.350 8.540 1.450 1.00 0.00 N ATOM 496 CA GLY A 65 -4.620 8.610 2.160 1.00 0.00 C ATOM 497 C GLY A 65 -5.660 7.560 1.760 1.00 0.00 C ATOM 498 O GLY A 65 -6.880 7.730 1.810 1.00 0.00 O ATOM 0 H GLY A 65 -2.851 7.693 1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -4.425 8.513 3.228 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -5.050 9.599 2.003 1.00 0.00 H new ATOM 499 N MET A 66 -5.050 6.390 1.660 1.00 0.00 N ATOM 500 CA MET A 66 -5.700 5.120 1.380 1.00 0.00 C ATOM 501 C MET A 66 -5.830 4.250 2.640 1.00 0.00 C ATOM 502 O MET A 66 -4.850 3.720 3.160 1.00 0.00 O ATOM 503 CB MET A 66 -5.070 4.350 0.210 1.00 0.00 C ATOM 504 CG MET A 66 -5.730 3.000 -0.150 1.00 0.00 C ATOM 505 SD MET A 66 -4.960 1.610 0.770 1.00 0.00 S ATOM 506 CE MET A 66 -6.340 0.690 1.420 1.00 0.00 C ATOM 0 H MET A 66 -4.041 6.296 1.777 1.00 0.00 H new ATOM 0 HA MET A 66 -6.708 5.373 1.053 1.00 0.00 H new ATOM 0 HB2 MET A 66 -5.092 4.989 -0.673 1.00 0.00 H new ATOM 0 HB3 MET A 66 -4.021 4.167 0.445 1.00 0.00 H new ATOM 0 HG2 MET A 66 -6.795 3.042 0.077 1.00 0.00 H new ATOM 0 HG3 MET A 66 -5.639 2.823 -1.222 1.00 0.00 H new ATOM 0 HE1 MET A 66 -6.010 -0.309 1.703 1.00 0.00 H new ATOM 0 HE2 MET A 66 -6.739 1.202 2.296 1.00 0.00 H new ATOM 0 HE3 MET A 66 -7.117 0.613 0.659 1.00 0.00 H new ATOM 507 N ASN A 67 -7.090 3.970 2.940 1.00 0.00 N ATOM 508 CA ASN A 67 -7.510 3.320 4.200 1.00 0.00 C ATOM 509 C ASN A 67 -8.960 2.870 4.230 1.00 0.00 C ATOM 510 O ASN A 67 -9.870 3.610 3.870 1.00 0.00 O ATOM 511 CB ASN A 67 -7.120 4.240 5.350 1.00 0.00 C ATOM 512 CG ASN A 67 -7.610 3.810 6.740 1.00 0.00 C ATOM 513 OD1 ASN A 67 -8.800 3.660 6.970 1.00 0.00 O ATOM 514 ND2 ASN A 67 -6.710 3.590 7.680 1.00 0.00 N ATOM 0 H ASN A 67 -7.868 4.185 2.317 1.00 0.00 H new ATOM 0 HA ASN A 67 -6.983 2.371 4.298 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -6.033 4.319 5.376 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -7.507 5.237 5.141 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -7.006 3.292 8.609 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -5.719 3.718 7.477 1.00 0.00 H new ATOM 515 N LEU A 68 -9.130 1.660 4.770 1.00 0.00 N ATOM 516 CA LEU A 68 -10.340 0.880 4.830 1.00 0.00 C ATOM 517 C LEU A 68 -11.620 1.570 5.400 1.00 0.00 C ATOM 518 O LEU A 68 -12.710 1.360 4.880 1.00 0.00 O ATOM 519 CB LEU A 68 -10.260 -0.620 4.940 1.00 0.00 C ATOM 520 CG LEU A 68 -11.290 -1.280 5.880 1.00 0.00 C ATOM 521 CD1 LEU A 68 -12.190 -1.800 4.780 1.00 0.00 C ATOM 522 CD2 LEU A 68 -10.770 -2.350 6.830 1.00 0.00 C ATOM 0 H LEU A 68 -8.350 1.172 5.210 1.00 0.00 H new ATOM 0 HA LEU A 68 -10.538 0.915 3.759 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -10.381 -1.045 3.944 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -9.260 -0.888 5.282 1.00 0.00 H new ATOM 0 HG LEU A 68 -11.729 -0.626 6.633 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -13.034 -2.331 5.221 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -12.558 -0.964 4.185 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -11.627 -2.480 4.141 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -11.593 -2.732 7.434 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -10.333 -3.166 6.255 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -10.011 -1.919 7.483 1.00 0.00 H new ATOM 523 N GLU A 69 -11.370 2.620 6.170 1.00 0.00 N ATOM 524 CA GLU A 69 -12.420 3.460 6.800 1.00 0.00 C ATOM 525 C GLU A 69 -12.990 4.510 5.800 1.00 0.00 C ATOM 526 O GLU A 69 -13.540 5.520 6.210 1.00 0.00 O ATOM 527 CB GLU A 69 -11.920 4.040 8.100 1.00 0.00 C ATOM 528 CG GLU A 69 -11.580 2.920 9.130 1.00 0.00 C ATOM 529 CD GLU A 69 -10.180 2.320 9.000 1.00 0.00 C ATOM 530 OE1 GLU A 69 -9.240 2.870 9.610 1.00 0.00 O ATOM 531 OE2 GLU A 69 -10.080 1.260 8.340 1.00 0.00 O ATOM 0 H GLU A 69 -10.423 2.930 6.388 1.00 0.00 H new ATOM 0 HA GLU A 69 -13.274 2.834 7.060 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -11.033 4.645 7.913 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -12.676 4.704 8.519 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -11.692 3.327 10.135 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -12.312 2.119 9.027 1.00 0.00 H new ATOM 532 N ALA A 70 -12.620 4.310 4.540 1.00 0.00 N ATOM 533 CA ALA A 70 -13.010 5.040 3.310 1.00 0.00 C ATOM 534 C ALA A 70 -13.900 6.280 3.440 1.00 0.00 C ATOM 535 O ALA A 70 -15.120 6.210 3.600 1.00 0.00 O ATOM 536 CB ALA A 70 -13.570 4.110 2.220 1.00 0.00 C ATOM 0 H ALA A 70 -11.971 3.556 4.317 1.00 0.00 H new ATOM 0 HA ALA A 70 -12.042 5.448 3.018 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -13.839 4.698 1.343 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -12.814 3.374 1.946 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -14.454 3.597 2.598 1.00 0.00 H new