USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=27 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 5 SER OG : rot -24:sc= -0.388 USER MOD Set 1.2: A 47 LYS NZ :NH3+ -122:sc= 0.591 (180deg=-0.0919) USER MOD Set 2.1: A 43 CYS SG : rot -19:sc= -6.21! USER MOD Set 2.2: A 52 ASN :FLIP amide:sc= -7.15! C(o=-16!,f=-13!) USER MOD Set 2.3: A 56 CYS SG : rot -140:sc= 0.258 USER MOD Set 2.4: A 60 LYS NZ :NH3+ 155:sc= 0.364 (180deg=0) USER MOD Set 3.1: A 37 CYS SG : rot -140:sc= -0.0593 USER MOD Set 3.2: A 53 CYS SG : rot -162:sc= -0.638! USER MOD Set 4.1: A 13 TYR OH : rot 30:sc= 0.962 USER MOD Set 4.2: A 26 LYS NZ :NH3+ 149:sc= 1.04 (180deg=0.0664) USER MOD Set 5.1: A 1 CYS SG : rot -154:sc= 2.14 USER MOD Set 5.2: A 4 CYS SG : rot 91:sc= 2.16 USER MOD Set 5.3: A 18 CYS SG : rot 114:sc= 0.657 USER MOD Set 5.4: A 20 SER OG : rot 180:sc= 0.899 USER MOD Set 5.5: A 21 CYS SG : rot 90:sc= 1.42 USER MOD Single : A 1 CYS N :NH3+ 174:sc= 0.233 (180deg=0.128) USER MOD Single : A 9 SER OG : rot 4:sc= 1.03 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 HIS : +bothHN:sc= -0.277 K(o=-0.28,f=-5.3!) USER MOD Single : A 17 THR OG1 : rot -30:sc= -1.97! USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 HIS : no HE2:sc= 0.191 K(o=0.19,f=-0.73) USER MOD Single : A 34 ASN : amide:sc= -0.645 K(o=-0.64,f=-6.4!) USER MOD Single : A 35 TYR OH : rot 137:sc= 1.79 USER MOD Single : A 51 LYS NZ :NH3+ -157:sc= -2.97 (180deg=-3.71!) USER MOD Single : A 58 TYR OH : rot 30:sc= -0.106 USER MOD Single : A 61 CYS SG : rot 60:sc= -0.0892 USER MOD Single : A 63 GLN :FLIP amide:sc= -4.64! C(o=-6.9!,f=-4.6!) USER MOD Single : A 66 MET CE :methyl 152:sc= -0.96 (180deg=-4.66!) USER MOD Single : A 67 ASN : amide:sc= -0.209 K(o=-0.21,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.410 4.370 -8.950 1.00 0.00 N ATOM 2 CA CYS A 1 -1.140 4.420 -7.520 1.00 0.00 C ATOM 3 C CYS A 1 -0.530 5.820 -7.280 1.00 0.00 C ATOM 4 O CYS A 1 0.600 6.090 -7.660 1.00 0.00 O ATOM 5 CB CYS A 1 -0.480 3.300 -6.960 1.00 0.00 C ATOM 6 SG CYS A 1 0.030 3.140 -5.200 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.731 3.415 -9.210 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.150 5.061 -9.188 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.542 4.598 -9.475 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.054 4.312 -6.936 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.122 2.443 -7.164 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.428 3.165 -7.547 1.00 0.00 H new ATOM 0 HG CYS A 1 1.039 2.325 -5.113 1.00 0.00 H new ATOM 7 N LEU A 2 -1.270 6.570 -6.490 1.00 0.00 N ATOM 8 CA LEU A 2 -0.870 7.840 -5.830 1.00 0.00 C ATOM 9 C LEU A 2 0.550 7.770 -5.240 1.00 0.00 C ATOM 10 O LEU A 2 1.210 8.790 -5.060 1.00 0.00 O ATOM 11 CB LEU A 2 -1.890 8.150 -4.770 1.00 0.00 C ATOM 12 CG LEU A 2 -2.570 9.160 -5.660 1.00 0.00 C ATOM 13 CD1 LEU A 2 -4.030 9.360 -5.350 1.00 0.00 C ATOM 14 CD2 LEU A 2 -1.950 10.500 -5.780 1.00 0.00 C ATOM 0 H LEU A 2 -2.230 6.311 -6.264 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.841 8.638 -6.571 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.516 7.305 -4.485 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.475 8.564 -3.851 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.435 8.665 -6.622 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.449 10.100 -6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.560 8.415 -5.470 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.139 9.709 -4.323 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.547 11.118 -6.451 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.905 10.969 -4.797 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.941 10.400 -6.181 1.00 0.00 H new ATOM 15 N VAL A 3 0.920 6.540 -4.910 1.00 0.00 N ATOM 16 CA VAL A 3 2.160 6.210 -4.240 1.00 0.00 C ATOM 17 C VAL A 3 3.230 5.660 -5.250 1.00 0.00 C ATOM 18 O VAL A 3 3.890 6.390 -5.980 1.00 0.00 O ATOM 19 CB VAL A 3 2.220 5.500 -2.970 1.00 0.00 C ATOM 20 CG1 VAL A 3 3.300 4.620 -2.370 1.00 0.00 C ATOM 21 CG2 VAL A 3 1.440 6.130 -1.820 1.00 0.00 C ATOM 0 H VAL A 3 0.344 5.722 -5.110 1.00 0.00 H new ATOM 0 HA VAL A 3 2.380 7.207 -3.858 1.00 0.00 H new ATOM 0 HB VAL A 3 1.836 4.729 -3.637 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.977 4.264 -1.392 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.480 3.768 -3.025 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.220 5.195 -2.262 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.555 5.519 -0.925 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.823 7.132 -1.627 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.385 6.190 -2.086 1.00 0.00 H new ATOM 22 N CYS A 4 2.980 4.390 -5.550 1.00 0.00 N ATOM 23 CA CYS A 4 3.880 3.460 -6.270 1.00 0.00 C ATOM 24 C CYS A 4 3.740 3.470 -7.800 1.00 0.00 C ATOM 25 O CYS A 4 4.130 2.520 -8.480 1.00 0.00 O ATOM 26 CB CYS A 4 4.070 2.100 -5.700 1.00 0.00 C ATOM 27 SG CYS A 4 2.660 0.920 -5.680 1.00 0.00 S ATOM 0 H CYS A 4 2.100 3.946 -5.289 1.00 0.00 H new ATOM 0 HA CYS A 4 4.840 3.931 -6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.884 1.627 -6.249 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.408 2.222 -4.671 1.00 0.00 H new ATOM 0 HG CYS A 4 2.671 0.212 -6.770 1.00 0.00 H new ATOM 28 N SER A 5 2.820 4.320 -8.210 1.00 0.00 N ATOM 29 CA SER A 5 2.470 4.710 -9.600 1.00 0.00 C ATOM 30 C SER A 5 1.890 3.650 -10.540 1.00 0.00 C ATOM 31 O SER A 5 1.370 3.960 -11.610 1.00 0.00 O ATOM 32 CB SER A 5 3.630 5.470 -10.250 1.00 0.00 C ATOM 33 OG SER A 5 4.620 4.580 -10.780 1.00 0.00 O ATOM 0 H SER A 5 2.235 4.810 -7.534 1.00 0.00 H new ATOM 0 HA SER A 5 1.604 5.357 -9.455 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.246 6.104 -11.049 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.091 6.129 -9.514 1.00 0.00 H new ATOM 0 HG SER A 5 4.574 3.722 -10.309 1.00 0.00 H new ATOM 34 N ASP A 6 1.720 2.510 -9.900 1.00 0.00 N ATOM 35 CA ASP A 6 1.070 1.250 -10.380 1.00 0.00 C ATOM 36 C ASP A 6 -0.440 1.630 -10.490 1.00 0.00 C ATOM 37 O ASP A 6 -1.110 1.550 -9.460 1.00 0.00 O ATOM 38 CB ASP A 6 1.320 0.200 -9.310 1.00 0.00 C ATOM 39 CG ASP A 6 0.800 -1.190 -9.720 1.00 0.00 C ATOM 40 OD1 ASP A 6 1.050 -1.570 -10.890 1.00 0.00 O ATOM 41 OD2 ASP A 6 0.090 -1.800 -8.900 1.00 0.00 O ATOM 0 H ASP A 6 2.054 2.405 -8.942 1.00 0.00 H new ATOM 0 HA ASP A 6 1.436 0.858 -11.329 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.389 0.140 -9.107 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.836 0.507 -8.383 1.00 0.00 H new ATOM 42 N GLU A 7 -0.860 2.390 -11.510 1.00 0.00 N ATOM 43 CA GLU A 7 -2.280 2.740 -11.740 1.00 0.00 C ATOM 44 C GLU A 7 -3.410 2.040 -11.000 1.00 0.00 C ATOM 45 O GLU A 7 -3.570 0.830 -10.880 1.00 0.00 O ATOM 46 CB GLU A 7 -2.430 2.850 -13.260 1.00 0.00 C ATOM 47 CG GLU A 7 -3.110 4.190 -13.580 1.00 0.00 C ATOM 48 CD GLU A 7 -2.290 5.430 -13.190 1.00 0.00 C ATOM 49 OE1 GLU A 7 -1.290 5.700 -13.870 1.00 0.00 O ATOM 50 OE2 GLU A 7 -2.650 6.000 -12.140 1.00 0.00 O ATOM 0 H GLU A 7 -0.227 2.784 -12.205 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.458 3.678 -11.213 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.455 2.794 -13.743 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -3.024 2.021 -13.644 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.320 4.230 -14.649 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.070 4.228 -13.065 1.00 0.00 H new ATOM 51 N ALA A 8 -4.260 3.010 -10.740 1.00 0.00 N ATOM 52 CA ALA A 8 -5.410 3.010 -9.820 1.00 0.00 C ATOM 53 C ALA A 8 -6.640 3.400 -10.660 1.00 0.00 C ATOM 54 O ALA A 8 -6.510 4.000 -11.730 1.00 0.00 O ATOM 55 CB ALA A 8 -4.900 4.140 -8.970 1.00 0.00 C ATOM 0 H ALA A 8 -4.166 3.913 -11.206 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.698 2.109 -9.278 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.613 4.345 -8.171 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.939 3.864 -8.536 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.778 5.032 -9.585 1.00 0.00 H new ATOM 56 N SER A 9 -7.830 3.140 -10.120 1.00 0.00 N ATOM 57 CA SER A 9 -9.130 3.420 -10.790 1.00 0.00 C ATOM 58 C SER A 9 -10.310 3.330 -9.820 1.00 0.00 C ATOM 59 O SER A 9 -10.830 2.250 -9.530 1.00 0.00 O ATOM 60 CB SER A 9 -9.390 2.480 -11.980 1.00 0.00 C ATOM 61 OG SER A 9 -8.540 2.840 -13.070 1.00 0.00 O ATOM 0 H SER A 9 -7.936 2.724 -9.195 1.00 0.00 H new ATOM 0 HA SER A 9 -9.050 4.442 -11.160 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.205 1.447 -11.687 1.00 0.00 H new ATOM 0 HB3 SER A 9 -10.435 2.543 -12.284 1.00 0.00 H new ATOM 0 HG SER A 9 -7.942 3.566 -12.793 1.00 0.00 H new ATOM 62 N GLY A 10 -10.660 4.500 -9.300 1.00 0.00 N ATOM 63 CA GLY A 10 -11.710 4.670 -8.270 1.00 0.00 C ATOM 64 C GLY A 10 -11.070 4.900 -6.900 1.00 0.00 C ATOM 65 O GLY A 10 -9.980 4.410 -6.630 1.00 0.00 O ATOM 0 H GLY A 10 -10.223 5.379 -9.578 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.350 5.514 -8.528 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.346 3.786 -8.239 1.00 0.00 H new ATOM 66 N CYS A 11 -11.770 5.650 -6.050 1.00 0.00 N ATOM 67 CA CYS A 11 -11.280 6.050 -4.710 1.00 0.00 C ATOM 68 C CYS A 11 -11.240 4.900 -3.680 1.00 0.00 C ATOM 69 O CYS A 11 -12.060 4.810 -2.770 1.00 0.00 O ATOM 70 CB CYS A 11 -12.090 7.230 -4.170 1.00 0.00 C ATOM 71 SG CYS A 11 -12.030 8.690 -5.280 1.00 0.00 S ATOM 0 H CYS A 11 -12.702 6.005 -6.263 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.243 6.352 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -13.127 6.923 -4.035 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -11.709 7.509 -3.187 1.00 0.00 H new ATOM 0 HG CYS A 11 -12.737 9.654 -4.768 1.00 0.00 H new ATOM 72 N HIS A 12 -10.280 4.010 -3.910 1.00 0.00 N ATOM 73 CA HIS A 12 -9.990 2.850 -3.050 1.00 0.00 C ATOM 74 C HIS A 12 -9.620 3.190 -1.610 1.00 0.00 C ATOM 75 O HIS A 12 -8.510 3.570 -1.260 1.00 0.00 O ATOM 76 CB HIS A 12 -8.900 1.990 -3.700 1.00 0.00 C ATOM 77 CG HIS A 12 -9.000 1.740 -5.210 1.00 0.00 C ATOM 78 ND1 HIS A 12 -8.000 1.830 -6.070 1.00 0.00 N ATOM 79 CD2 HIS A 12 -10.060 1.330 -5.890 1.00 0.00 C ATOM 80 CE1 HIS A 12 -8.430 1.490 -7.270 1.00 0.00 C ATOM 81 NE2 HIS A 12 -9.720 1.190 -7.160 1.00 0.00 N ATOM 0 H HIS A 12 -9.662 4.070 -4.719 1.00 0.00 H new ATOM 0 HA HIS A 12 -10.925 2.295 -2.971 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.937 2.460 -3.500 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.892 1.022 -3.199 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -7.048 2.117 -5.842 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -11.039 1.141 -5.476 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.842 1.461 -8.175 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.337 0.903 -7.920 1.00 0.00 H new ATOM 82 N TYR A 13 -10.670 3.150 -0.800 1.00 0.00 N ATOM 83 CA TYR A 13 -10.630 3.510 0.640 1.00 0.00 C ATOM 84 C TYR A 13 -10.220 5.010 0.740 1.00 0.00 C ATOM 85 O TYR A 13 -9.210 5.350 1.350 1.00 0.00 O ATOM 86 CB TYR A 13 -9.990 2.560 1.620 1.00 0.00 C ATOM 87 CG TYR A 13 -10.660 1.230 1.490 1.00 0.00 C ATOM 88 CD1 TYR A 13 -11.870 1.400 2.080 1.00 0.00 C ATOM 89 CD2 TYR A 13 -10.320 0.160 0.690 1.00 0.00 C ATOM 90 CE1 TYR A 13 -12.950 0.500 1.810 1.00 0.00 C ATOM 91 CE2 TYR A 13 -11.350 -0.760 0.380 1.00 0.00 C ATOM 92 CZ TYR A 13 -12.640 -0.570 0.940 1.00 0.00 C ATOM 93 OH TYR A 13 -13.640 -1.420 0.590 1.00 0.00 O ATOM 0 H TYR A 13 -11.597 2.864 -1.116 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.639 3.373 1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.923 2.469 1.419 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.091 2.938 2.637 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.020 2.224 2.762 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.315 0.030 0.317 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.932 0.629 2.241 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.156 -1.597 -0.275 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.494 -0.939 0.591 1.00 0.00 H new ATOM 94 N GLY A 14 -10.960 5.820 -0.020 1.00 0.00 N ATOM 95 CA GLY A 14 -10.720 7.260 -0.220 1.00 0.00 C ATOM 96 C GLY A 14 -9.560 7.540 -1.210 1.00 0.00 C ATOM 97 O GLY A 14 -9.710 8.320 -2.150 1.00 0.00 O ATOM 0 H GLY A 14 -11.774 5.484 -0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.631 7.728 -0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.493 7.723 0.740 1.00 0.00 H new ATOM 98 N VAL A 15 -8.520 6.720 -1.100 1.00 0.00 N ATOM 99 CA VAL A 15 -7.230 6.820 -1.840 1.00 0.00 C ATOM 100 C VAL A 15 -7.090 5.790 -2.930 1.00 0.00 C ATOM 101 O VAL A 15 -6.590 4.690 -2.720 1.00 0.00 O ATOM 102 CB VAL A 15 -6.200 7.650 -1.140 1.00 0.00 C ATOM 103 CG1 VAL A 15 -4.870 7.550 -1.770 1.00 0.00 C ATOM 104 CG2 VAL A 15 -6.570 9.060 -0.900 1.00 0.00 C ATOM 0 H VAL A 15 -8.537 5.922 -0.465 1.00 0.00 H new ATOM 0 HA VAL A 15 -6.944 7.485 -2.655 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.150 7.200 -0.148 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.161 8.171 -1.223 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.535 6.513 -1.750 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.930 7.892 -2.803 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.753 9.568 -0.388 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.763 9.553 -1.853 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.467 9.101 -0.282 1.00 0.00 H new ATOM 105 N LEU A 16 -6.940 6.440 -4.060 1.00 0.00 N ATOM 106 CA LEU A 16 -6.740 5.770 -5.340 1.00 0.00 C ATOM 107 C LEU A 16 -5.320 5.450 -5.810 1.00 0.00 C ATOM 108 O LEU A 16 -4.580 6.180 -6.470 1.00 0.00 O ATOM 109 CB LEU A 16 -7.660 6.320 -6.440 1.00 0.00 C ATOM 110 CG LEU A 16 -7.310 7.750 -6.760 1.00 0.00 C ATOM 111 CD1 LEU A 16 -7.050 7.780 -8.270 1.00 0.00 C ATOM 112 CD2 LEU A 16 -8.350 8.760 -6.290 1.00 0.00 C ATOM 0 H LEU A 16 -6.952 7.458 -4.126 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.060 4.757 -5.097 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.568 5.708 -7.337 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.699 6.258 -6.117 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.425 8.067 -6.208 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.789 8.794 -8.574 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.228 7.106 -8.511 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.948 7.462 -8.800 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.027 9.766 -6.557 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.306 8.547 -6.768 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.462 8.690 -5.208 1.00 0.00 H new ATOM 113 N THR A 17 -4.860 4.670 -4.860 1.00 0.00 N ATOM 114 CA THR A 17 -3.710 3.750 -4.910 1.00 0.00 C ATOM 115 C THR A 17 -4.210 2.640 -5.860 1.00 0.00 C ATOM 116 O THR A 17 -5.400 2.540 -6.170 1.00 0.00 O ATOM 117 CB THR A 17 -3.290 3.200 -3.620 1.00 0.00 C ATOM 118 OG1 THR A 17 -4.240 2.350 -2.950 1.00 0.00 O ATOM 119 CG2 THR A 17 -2.750 4.210 -2.600 1.00 0.00 C ATOM 0 H THR A 17 -5.310 4.649 -3.945 1.00 0.00 H new ATOM 0 HA THR A 17 -2.810 4.268 -5.240 1.00 0.00 H new ATOM 0 HB THR A 17 -2.462 2.582 -3.967 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.150 2.628 -3.184 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.471 3.689 -1.684 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.875 4.712 -3.013 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.520 4.948 -2.377 1.00 0.00 H new ATOM 120 N CYS A 18 -3.310 1.790 -6.340 1.00 0.00 N ATOM 121 CA CYS A 18 -3.780 0.650 -7.130 1.00 0.00 C ATOM 122 C CYS A 18 -4.750 -0.260 -6.360 1.00 0.00 C ATOM 123 O CYS A 18 -4.560 -0.500 -5.170 1.00 0.00 O ATOM 124 CB CYS A 18 -2.770 -0.320 -7.700 1.00 0.00 C ATOM 125 SG CYS A 18 -1.410 -0.660 -6.530 1.00 0.00 S ATOM 0 H CYS A 18 -2.301 1.856 -6.208 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.223 1.213 -7.951 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.270 -1.254 -7.956 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.360 0.086 -8.625 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.463 -1.903 -6.152 1.00 0.00 H new ATOM 126 N GLY A 19 -5.710 -0.820 -7.100 1.00 0.00 N ATOM 127 CA GLY A 19 -6.730 -1.770 -6.590 1.00 0.00 C ATOM 128 C GLY A 19 -6.180 -2.840 -5.630 1.00 0.00 C ATOM 129 O GLY A 19 -6.780 -3.150 -4.610 1.00 0.00 O ATOM 0 H GLY A 19 -5.811 -0.628 -8.097 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.510 -1.206 -6.078 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.201 -2.268 -7.438 1.00 0.00 H new ATOM 130 N SER A 20 -5.020 -3.390 -6.000 1.00 0.00 N ATOM 131 CA SER A 20 -4.280 -4.320 -5.120 1.00 0.00 C ATOM 132 C SER A 20 -4.020 -3.860 -3.690 1.00 0.00 C ATOM 133 O SER A 20 -4.670 -4.420 -2.820 1.00 0.00 O ATOM 134 CB SER A 20 -2.960 -4.740 -5.800 1.00 0.00 C ATOM 135 OG SER A 20 -2.230 -3.570 -6.190 1.00 0.00 O ATOM 0 H SER A 20 -4.569 -3.213 -6.897 1.00 0.00 H new ATOM 0 HA SER A 20 -4.955 -5.166 -4.994 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.362 -5.343 -5.117 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.169 -5.359 -6.673 1.00 0.00 H new ATOM 0 HG SER A 20 -1.391 -3.836 -6.621 1.00 0.00 H new ATOM 136 N CYS A 21 -3.430 -2.680 -3.500 1.00 0.00 N ATOM 137 CA CYS A 21 -3.070 -2.110 -2.180 1.00 0.00 C ATOM 138 C CYS A 21 -4.320 -1.970 -1.270 1.00 0.00 C ATOM 139 O CYS A 21 -4.220 -2.150 -0.060 1.00 0.00 O ATOM 140 CB CYS A 21 -2.520 -0.680 -2.270 1.00 0.00 C ATOM 141 SG CYS A 21 -0.940 -0.480 -3.180 1.00 0.00 S ATOM 0 H CYS A 21 -3.177 -2.068 -4.276 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.323 -2.800 -1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.273 -0.052 -2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.383 -0.300 -1.257 1.00 0.00 H new ATOM 0 HG CYS A 21 -1.188 -0.260 -4.437 1.00 0.00 H new ATOM 142 N LYS A 22 -5.490 -1.790 -1.890 1.00 0.00 N ATOM 143 CA LYS A 22 -6.830 -1.690 -1.290 1.00 0.00 C ATOM 144 C LYS A 22 -7.180 -3.000 -0.550 1.00 0.00 C ATOM 145 O LYS A 22 -7.010 -3.100 0.670 1.00 0.00 O ATOM 146 CB LYS A 22 -7.810 -1.220 -2.410 1.00 0.00 C ATOM 147 CG LYS A 22 -9.200 -1.800 -2.270 1.00 0.00 C ATOM 148 CD LYS A 22 -10.060 -1.530 -3.510 1.00 0.00 C ATOM 149 CE LYS A 22 -11.500 -1.950 -3.280 1.00 0.00 C ATOM 150 NZ LYS A 22 -12.300 -1.670 -4.480 1.00 0.00 N ATOM 0 H LYS A 22 -5.531 -1.703 -2.905 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.898 -0.940 -0.502 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.874 -0.132 -2.394 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.403 -1.501 -3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.130 -2.875 -2.104 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.685 -1.373 -1.392 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.023 -0.469 -3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.652 -2.071 -4.364 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.544 -3.013 -3.042 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.912 -1.415 -2.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.285 -1.960 -4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.269 -0.652 -4.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.913 -2.200 -5.287 1.00 0.00 H new ATOM 151 N VAL A 23 -7.320 -4.040 -1.360 1.00 0.00 N ATOM 152 CA VAL A 23 -7.730 -5.420 -1.030 1.00 0.00 C ATOM 153 C VAL A 23 -6.700 -5.980 -0.030 1.00 0.00 C ATOM 154 O VAL A 23 -7.020 -6.600 0.980 1.00 0.00 O ATOM 155 CB VAL A 23 -7.740 -6.400 -2.190 1.00 0.00 C ATOM 156 CG1 VAL A 23 -8.390 -7.700 -1.800 1.00 0.00 C ATOM 157 CG2 VAL A 23 -8.520 -5.760 -3.270 1.00 0.00 C ATOM 0 H VAL A 23 -7.135 -3.942 -2.358 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.753 -5.339 -0.662 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.721 -6.629 -2.502 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.382 -8.381 -2.651 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.840 -8.148 -0.972 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.419 -7.515 -1.494 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.560 -6.424 -4.133 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.532 -5.561 -2.919 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.044 -4.822 -3.556 1.00 0.00 H new ATOM 158 N PHE A 24 -5.480 -5.610 -0.370 1.00 0.00 N ATOM 159 CA PHE A 24 -4.260 -5.980 0.320 1.00 0.00 C ATOM 160 C PHE A 24 -4.360 -5.590 1.800 1.00 0.00 C ATOM 161 O PHE A 24 -4.580 -6.450 2.630 1.00 0.00 O ATOM 162 CB PHE A 24 -3.140 -5.110 -0.350 1.00 0.00 C ATOM 163 CG PHE A 24 -1.800 -5.120 0.270 1.00 0.00 C ATOM 164 CD1 PHE A 24 -1.680 -4.550 1.560 1.00 0.00 C ATOM 165 CD2 PHE A 24 -1.010 -4.660 -0.750 1.00 0.00 C ATOM 166 CE1 PHE A 24 -0.850 -3.460 1.770 1.00 0.00 C ATOM 167 CE2 PHE A 24 -0.020 -3.670 -0.540 1.00 0.00 C ATOM 168 CZ PHE A 24 0.100 -3.160 0.800 1.00 0.00 C ATOM 0 H PHE A 24 -5.305 -5.012 -1.177 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.066 -7.051 0.258 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.034 -5.439 -1.384 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.489 -4.078 -0.378 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.238 -4.967 2.385 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.146 -5.064 -1.742 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.939 -2.860 2.663 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.611 -3.317 -1.342 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.942 -2.534 1.057 1.00 0.00 H new ATOM 169 N PHE A 25 -4.560 -4.280 1.990 1.00 0.00 N ATOM 170 CA PHE A 25 -4.590 -3.560 3.300 1.00 0.00 C ATOM 171 C PHE A 25 -5.780 -4.220 3.970 1.00 0.00 C ATOM 172 O PHE A 25 -5.570 -5.060 4.810 1.00 0.00 O ATOM 173 CB PHE A 25 -4.760 -2.110 3.010 1.00 0.00 C ATOM 174 CG PHE A 25 -5.180 -1.310 4.190 1.00 0.00 C ATOM 175 CD1 PHE A 25 -4.160 -1.110 5.090 1.00 0.00 C ATOM 176 CD2 PHE A 25 -6.450 -0.750 4.310 1.00 0.00 C ATOM 177 CE1 PHE A 25 -4.390 -0.260 6.200 1.00 0.00 C ATOM 178 CE2 PHE A 25 -6.650 0.120 5.400 1.00 0.00 C ATOM 179 CZ PHE A 25 -5.650 0.360 6.360 1.00 0.00 C ATOM 0 H PHE A 25 -4.715 -3.648 1.204 1.00 0.00 H new ATOM 0 HA PHE A 25 -3.705 -3.618 3.934 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.820 -1.712 2.628 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.501 -1.991 2.219 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.203 -1.591 4.954 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.238 -0.971 3.606 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.605 -0.086 6.921 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.602 0.619 5.502 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.842 1.006 7.204 1.00 0.00 H new ATOM 180 N LYS A 26 -6.890 -4.150 3.260 1.00 0.00 N ATOM 181 CA LYS A 26 -8.190 -4.730 3.530 1.00 0.00 C ATOM 182 C LYS A 26 -8.040 -6.080 4.360 1.00 0.00 C ATOM 183 O LYS A 26 -8.220 -6.090 5.570 1.00 0.00 O ATOM 184 CB LYS A 26 -9.100 -4.730 2.510 1.00 0.00 C ATOM 185 CG LYS A 26 -10.590 -4.780 2.670 1.00 0.00 C ATOM 186 CD LYS A 26 -11.550 -3.950 1.810 1.00 0.00 C ATOM 187 CE LYS A 26 -11.560 -4.470 0.360 1.00 0.00 C ATOM 188 NZ LYS A 26 -12.700 -3.920 -0.380 1.00 0.00 N ATOM 0 H LYS A 26 -6.902 -3.628 2.384 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.705 -4.022 4.180 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.894 -3.831 1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.841 -5.582 1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.880 -5.822 2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.799 -4.518 3.707 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.556 -3.998 2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.249 -2.903 1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.630 -4.194 -0.137 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.611 -5.559 0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.446 -3.819 -1.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.514 -4.562 -0.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.950 -2.989 0.009 1.00 0.00 H new ATOM 189 N ARG A 27 -7.530 -7.120 3.690 1.00 0.00 N ATOM 190 CA ARG A 27 -7.250 -8.410 4.310 1.00 0.00 C ATOM 191 C ARG A 27 -6.090 -8.690 5.280 1.00 0.00 C ATOM 192 O ARG A 27 -6.210 -9.420 6.260 1.00 0.00 O ATOM 193 CB ARG A 27 -7.540 -9.690 3.480 1.00 0.00 C ATOM 194 CG ARG A 27 -7.040 -9.690 2.030 1.00 0.00 C ATOM 195 CD ARG A 27 -5.530 -9.480 1.850 1.00 0.00 C ATOM 196 NE ARG A 27 -4.730 -10.510 2.540 1.00 0.00 N ATOM 197 CZ ARG A 27 -3.410 -10.650 2.500 1.00 0.00 C ATOM 198 NH1 ARG A 27 -2.630 -9.860 1.770 1.00 0.00 N ATOM 199 NH2 ARG A 27 -2.830 -11.610 3.210 1.00 0.00 N ATOM 0 H ARG A 27 -7.300 -7.085 2.697 1.00 0.00 H new ATOM 0 HA ARG A 27 -8.047 -8.152 5.008 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.093 -10.540 3.996 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.618 -9.854 3.470 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.314 -10.639 1.570 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.565 -8.907 1.483 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.289 -9.489 0.787 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.255 -8.496 2.230 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.244 -11.185 3.107 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.041 -9.112 1.212 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.620 -10.002 1.768 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.398 -12.235 3.782 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.817 -11.723 3.183 1.00 0.00 H new ATOM 200 N ALA A 28 -5.120 -7.800 5.120 1.00 0.00 N ATOM 201 CA ALA A 28 -3.890 -7.530 5.880 1.00 0.00 C ATOM 202 C ALA A 28 -4.400 -7.170 7.330 1.00 0.00 C ATOM 203 O ALA A 28 -4.360 -7.990 8.240 1.00 0.00 O ATOM 204 CB ALA A 28 -3.060 -6.570 5.160 1.00 0.00 C ATOM 0 H ALA A 28 -5.182 -7.150 4.337 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.192 -8.360 5.988 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.151 -6.376 5.730 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.796 -6.977 4.184 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.612 -5.639 5.028 1.00 0.00 H new ATOM 205 N VAL A 29 -5.220 -6.130 7.270 1.00 0.00 N ATOM 206 CA VAL A 29 -6.030 -5.290 8.190 1.00 0.00 C ATOM 207 C VAL A 29 -6.890 -6.300 8.990 1.00 0.00 C ATOM 208 O VAL A 29 -6.650 -6.620 10.150 1.00 0.00 O ATOM 209 CB VAL A 29 -6.490 -4.120 7.490 1.00 0.00 C ATOM 210 CG1 VAL A 29 -7.470 -3.220 8.150 1.00 0.00 C ATOM 211 CG2 VAL A 29 -5.260 -3.330 7.230 1.00 0.00 C ATOM 0 H VAL A 29 -5.375 -5.756 6.334 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.573 -4.730 9.006 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.046 -4.490 6.629 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.708 -2.390 7.484 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.380 -3.776 8.376 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.043 -2.832 9.075 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.521 -2.416 6.697 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.785 -3.075 8.177 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.570 -3.919 6.625 1.00 0.00 H new ATOM 212 N GLU A 30 -7.680 -6.930 8.140 1.00 0.00 N ATOM 213 CA GLU A 30 -8.690 -7.940 8.570 1.00 0.00 C ATOM 214 C GLU A 30 -8.080 -9.100 9.370 1.00 0.00 C ATOM 215 O GLU A 30 -8.700 -9.550 10.340 1.00 0.00 O ATOM 216 CB GLU A 30 -9.440 -8.300 7.310 1.00 0.00 C ATOM 217 CG GLU A 30 -10.870 -8.630 7.550 1.00 0.00 C ATOM 218 CD GLU A 30 -11.230 -9.690 8.620 1.00 0.00 C ATOM 219 OE1 GLU A 30 -10.920 -10.870 8.360 1.00 0.00 O ATOM 220 OE2 GLU A 30 -11.860 -9.290 9.620 1.00 0.00 O ATOM 0 H GLU A 30 -7.658 -6.773 7.132 1.00 0.00 H new ATOM 0 HA GLU A 30 -9.396 -7.553 9.305 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -9.379 -7.468 6.609 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -8.952 -9.152 6.836 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.380 -7.705 7.820 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.294 -8.963 6.602 1.00 0.00 H new ATOM 221 N GLY A 31 -6.890 -9.550 9.000 1.00 0.00 N ATOM 222 CA GLY A 31 -6.160 -10.620 9.690 1.00 0.00 C ATOM 223 C GLY A 31 -5.000 -10.140 10.600 1.00 0.00 C ATOM 224 O GLY A 31 -4.110 -10.920 10.900 1.00 0.00 O ATOM 0 H GLY A 31 -6.388 -9.177 8.194 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.866 -11.189 10.296 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.757 -11.304 8.943 1.00 0.00 H new ATOM 225 N GLN A 32 -5.040 -8.870 11.020 1.00 0.00 N ATOM 226 CA GLN A 32 -4.050 -8.220 11.910 1.00 0.00 C ATOM 227 C GLN A 32 -2.560 -8.400 11.530 1.00 0.00 C ATOM 228 O GLN A 32 -1.650 -8.260 12.350 1.00 0.00 O ATOM 229 CB GLN A 32 -4.330 -8.610 13.360 1.00 0.00 C ATOM 230 CG GLN A 32 -5.660 -7.990 13.790 1.00 0.00 C ATOM 231 CD GLN A 32 -6.100 -8.430 15.190 1.00 0.00 C ATOM 232 OE1 GLN A 32 -5.750 -7.840 16.200 1.00 0.00 O ATOM 233 NE2 GLN A 32 -6.910 -9.460 15.260 1.00 0.00 N ATOM 0 H GLN A 32 -5.789 -8.236 10.743 1.00 0.00 H new ATOM 0 HA GLN A 32 -4.197 -7.149 11.774 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.370 -9.695 13.458 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.525 -8.261 14.007 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.573 -6.904 13.767 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -6.432 -8.263 13.070 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -7.195 -9.944 14.408 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -7.255 -9.777 16.166 1.00 0.00 H new ATOM 234 N HIS A 33 -2.350 -8.470 10.220 1.00 0.00 N ATOM 235 CA HIS A 33 -1.030 -8.650 9.590 1.00 0.00 C ATOM 236 C HIS A 33 -0.180 -7.370 9.690 1.00 0.00 C ATOM 237 O HIS A 33 -0.330 -6.430 8.910 1.00 0.00 O ATOM 238 CB HIS A 33 -1.130 -9.100 8.140 1.00 0.00 C ATOM 239 CG HIS A 33 -1.890 -10.390 7.950 1.00 0.00 C ATOM 240 ND1 HIS A 33 -3.150 -10.650 7.620 1.00 0.00 N ATOM 241 CD2 HIS A 33 -1.220 -11.510 8.000 1.00 0.00 C ATOM 242 CE1 HIS A 33 -3.260 -11.970 7.470 1.00 0.00 C ATOM 243 NE2 HIS A 33 -2.070 -12.510 7.730 1.00 0.00 N ATOM 0 H HIS A 33 -3.108 -8.402 9.541 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.535 -9.445 10.147 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.615 -8.315 7.559 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.124 -9.220 7.737 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -3.897 -9.965 7.503 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.168 -11.612 8.220 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -4.154 -12.506 7.188 1.00 0.00 H new ATOM 244 N ASN A 34 0.720 -7.360 10.680 1.00 0.00 N ATOM 245 CA ASN A 34 1.720 -6.280 10.840 1.00 0.00 C ATOM 246 C ASN A 34 2.820 -6.520 9.770 1.00 0.00 C ATOM 247 O ASN A 34 3.700 -7.360 9.940 1.00 0.00 O ATOM 248 CB ASN A 34 2.250 -6.000 12.230 1.00 0.00 C ATOM 249 CG ASN A 34 3.340 -4.920 12.300 1.00 0.00 C ATOM 250 OD1 ASN A 34 3.910 -4.470 11.320 1.00 0.00 O ATOM 251 ND2 ASN A 34 3.610 -4.430 13.490 1.00 0.00 N ATOM 0 H ASN A 34 0.782 -8.089 11.390 1.00 0.00 H new ATOM 0 HA ASN A 34 1.202 -5.335 10.676 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.418 -5.698 12.866 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.649 -6.926 12.645 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.292 -3.678 13.589 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.137 -4.802 14.314 1.00 0.00 H new ATOM 252 N TYR A 35 2.490 -5.990 8.590 1.00 0.00 N ATOM 253 CA TYR A 35 3.270 -6.060 7.330 1.00 0.00 C ATOM 254 C TYR A 35 4.820 -5.920 7.540 1.00 0.00 C ATOM 255 O TYR A 35 5.600 -6.220 6.630 1.00 0.00 O ATOM 256 CB TYR A 35 2.850 -5.070 6.240 1.00 0.00 C ATOM 257 CG TYR A 35 1.710 -5.650 5.480 1.00 0.00 C ATOM 258 CD1 TYR A 35 0.920 -6.770 5.750 1.00 0.00 C ATOM 259 CD2 TYR A 35 1.720 -4.960 4.320 1.00 0.00 C ATOM 260 CE1 TYR A 35 0.090 -7.210 4.700 1.00 0.00 C ATOM 261 CE2 TYR A 35 1.000 -5.440 3.220 1.00 0.00 C ATOM 262 CZ TYR A 35 0.210 -6.620 3.420 1.00 0.00 C ATOM 263 OH TYR A 35 -0.460 -7.200 2.380 1.00 0.00 O ATOM 0 H TYR A 35 1.622 -5.468 8.470 1.00 0.00 H new ATOM 0 HA TYR A 35 3.030 -7.065 6.982 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.561 -4.118 6.686 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.686 -4.868 5.571 1.00 0.00 H new ATOM 0 HD1 TYR A 35 0.944 -7.269 6.707 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.282 -4.041 4.241 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.634 -7.993 4.871 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.038 -4.943 2.262 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.875 -6.504 1.829 1.00 0.00 H new ATOM 264 N LEU A 36 5.190 -5.200 8.600 1.00 0.00 N ATOM 265 CA LEU A 36 6.560 -4.950 9.130 1.00 0.00 C ATOM 266 C LEU A 36 7.460 -3.830 8.570 1.00 0.00 C ATOM 267 O LEU A 36 7.270 -2.670 8.930 1.00 0.00 O ATOM 268 CB LEU A 36 7.260 -6.280 9.450 1.00 0.00 C ATOM 269 CG LEU A 36 8.190 -6.110 10.650 1.00 0.00 C ATOM 270 CD1 LEU A 36 7.410 -5.710 11.910 1.00 0.00 C ATOM 271 CD2 LEU A 36 8.960 -7.400 10.920 1.00 0.00 C ATOM 0 H LEU A 36 4.487 -4.729 9.170 1.00 0.00 H new ATOM 0 HA LEU A 36 6.345 -4.399 10.046 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.517 -7.049 9.662 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.829 -6.617 8.584 1.00 0.00 H new ATOM 0 HG LEU A 36 8.892 -5.312 10.407 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.101 -5.597 12.745 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.895 -4.765 11.735 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.679 -6.483 12.146 1.00 0.00 H new ATOM 0 HD21 LEU A 36 9.617 -7.259 11.778 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.257 -8.206 11.130 1.00 0.00 H new ATOM 0 HD23 LEU A 36 9.557 -7.658 10.045 1.00 0.00 H new ATOM 272 N CYS A 37 8.510 -4.200 7.820 1.00 0.00 N ATOM 273 CA CYS A 37 9.510 -3.230 7.210 1.00 0.00 C ATOM 274 C CYS A 37 10.370 -2.590 8.280 1.00 0.00 C ATOM 275 O CYS A 37 9.980 -2.280 9.400 1.00 0.00 O ATOM 276 CB CYS A 37 8.720 -2.250 6.340 1.00 0.00 C ATOM 277 SG CYS A 37 9.610 -0.980 5.370 1.00 0.00 S ATOM 0 H CYS A 37 8.714 -5.176 7.603 1.00 0.00 H new ATOM 0 HA CYS A 37 10.231 -3.736 6.568 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.129 -2.840 5.640 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.017 -1.730 6.991 1.00 0.00 H new ATOM 0 HG CYS A 37 8.952 0.140 5.415 1.00 0.00 H new ATOM 314 N CYS A 43 13.150 0.900 0.130 1.00 0.00 N ATOM 315 CA CYS A 43 11.980 0.590 -0.710 1.00 0.00 C ATOM 316 C CYS A 43 11.400 1.830 -1.390 1.00 0.00 C ATOM 317 O CYS A 43 10.410 2.420 -0.970 1.00 0.00 O ATOM 318 CB CYS A 43 11.120 -0.130 0.210 1.00 0.00 C ATOM 319 SG CYS A 43 9.530 -0.860 -0.340 1.00 0.00 S ATOM 0 HA CYS A 43 12.186 -0.019 -1.590 1.00 0.00 H new ATOM 0 HB2 CYS A 43 11.714 -0.942 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 43 10.890 0.552 1.028 1.00 0.00 H new ATOM 0 HG CYS A 43 9.157 -0.299 -1.452 1.00 0.00 H new ATOM 320 N ILE A 44 11.760 1.710 -2.660 1.00 0.00 N ATOM 321 CA ILE A 44 11.500 2.580 -3.840 1.00 0.00 C ATOM 322 C ILE A 44 9.980 2.870 -3.850 1.00 0.00 C ATOM 323 O ILE A 44 9.590 4.040 -3.920 1.00 0.00 O ATOM 324 CB ILE A 44 12.300 2.090 -4.980 1.00 0.00 C ATOM 325 CG1 ILE A 44 13.650 2.820 -4.970 1.00 0.00 C ATOM 326 CG2 ILE A 44 11.640 2.600 -6.230 1.00 0.00 C ATOM 327 CD1 ILE A 44 14.420 2.720 -3.660 1.00 0.00 C ATOM 0 H ILE A 44 12.314 0.901 -2.942 1.00 0.00 H new ATOM 0 HA ILE A 44 11.873 3.604 -3.860 1.00 0.00 H new ATOM 0 HB ILE A 44 12.396 1.005 -4.930 1.00 0.00 H new ATOM 0 HG12 ILE A 44 14.270 2.418 -5.771 1.00 0.00 H new ATOM 0 HG13 ILE A 44 13.480 3.873 -5.196 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.200 2.261 -7.101 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.620 2.220 -6.284 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.621 3.690 -6.213 1.00 0.00 H new ATOM 0 HD11 ILE A 44 15.360 3.266 -3.748 1.00 0.00 H new ATOM 0 HD12 ILE A 44 13.825 3.150 -2.854 1.00 0.00 H new ATOM 0 HD13 ILE A 44 14.628 1.673 -3.439 1.00 0.00 H new ATOM 328 N ILE A 45 9.270 1.790 -4.150 1.00 0.00 N ATOM 329 CA ILE A 45 7.810 1.750 -4.270 1.00 0.00 C ATOM 330 C ILE A 45 7.410 2.620 -5.480 1.00 0.00 C ATOM 331 O ILE A 45 6.990 3.780 -5.420 1.00 0.00 O ATOM 332 CB ILE A 45 7.190 2.020 -2.870 1.00 0.00 C ATOM 333 CG1 ILE A 45 6.060 1.140 -2.470 1.00 0.00 C ATOM 334 CG2 ILE A 45 6.770 3.480 -2.680 1.00 0.00 C ATOM 335 CD1 ILE A 45 6.570 0.000 -1.580 1.00 0.00 C ATOM 0 H ILE A 45 9.706 0.884 -4.323 1.00 0.00 H new ATOM 0 HA ILE A 45 7.381 0.780 -4.521 1.00 0.00 H new ATOM 0 HB ILE A 45 8.020 1.774 -2.207 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.308 1.721 -1.936 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.576 0.731 -3.357 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.344 3.610 -1.685 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.641 4.126 -2.789 1.00 0.00 H new ATOM 0 HG23 ILE A 45 6.025 3.745 -3.431 1.00 0.00 H new ATOM 0 HD11 ILE A 45 5.735 -0.639 -1.293 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.305 -0.589 -2.129 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.033 0.416 -0.685 1.00 0.00 H new ATOM 336 N ASP A 46 7.680 2.070 -6.660 1.00 0.00 N ATOM 337 CA ASP A 46 7.490 2.820 -7.870 1.00 0.00 C ATOM 338 C ASP A 46 7.010 1.850 -8.990 1.00 0.00 C ATOM 339 O ASP A 46 7.230 0.650 -8.860 1.00 0.00 O ATOM 340 CB ASP A 46 8.540 3.740 -8.320 1.00 0.00 C ATOM 341 CG ASP A 46 9.860 3.210 -8.910 1.00 0.00 C ATOM 342 OD1 ASP A 46 9.970 1.960 -8.950 1.00 0.00 O ATOM 343 OD2 ASP A 46 10.650 4.020 -9.430 1.00 0.00 O ATOM 0 H ASP A 46 8.026 1.119 -6.791 1.00 0.00 H new ATOM 0 HA ASP A 46 6.726 3.553 -7.610 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.093 4.391 -9.071 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.801 4.368 -7.468 1.00 0.00 H new ATOM 344 N LYS A 47 6.740 2.370 -10.180 1.00 0.00 N ATOM 345 CA LYS A 47 6.320 1.580 -11.370 1.00 0.00 C ATOM 346 C LYS A 47 7.270 0.400 -11.670 1.00 0.00 C ATOM 347 O LYS A 47 6.830 -0.730 -11.830 1.00 0.00 O ATOM 348 CB LYS A 47 6.260 2.520 -12.570 1.00 0.00 C ATOM 349 CG LYS A 47 5.450 1.860 -13.690 1.00 0.00 C ATOM 350 CD LYS A 47 3.940 1.970 -13.450 1.00 0.00 C ATOM 351 CE LYS A 47 3.330 3.160 -14.210 1.00 0.00 C ATOM 352 NZ LYS A 47 3.470 4.410 -13.460 1.00 0.00 N ATOM 0 H LYS A 47 6.803 3.371 -10.367 1.00 0.00 H new ATOM 0 HA LYS A 47 5.343 1.144 -11.163 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.801 3.466 -12.283 1.00 0.00 H new ATOM 0 HB3 LYS A 47 7.267 2.747 -12.919 1.00 0.00 H new ATOM 0 HG2 LYS A 47 5.700 2.328 -14.642 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.729 0.809 -13.768 1.00 0.00 H new ATOM 0 HD2 LYS A 47 3.453 1.048 -13.766 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.748 2.082 -12.383 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.817 3.261 -15.180 1.00 0.00 H new ATOM 0 HE3 LYS A 47 2.275 2.967 -14.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.530 4.823 -13.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.929 4.217 -12.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 4.051 5.079 -14.005 1.00 0.00 H new ATOM 353 N ILE A 48 8.570 0.670 -11.500 1.00 0.00 N ATOM 354 CA ILE A 48 9.690 -0.220 -11.880 1.00 0.00 C ATOM 355 C ILE A 48 9.970 -1.260 -10.780 1.00 0.00 C ATOM 356 O ILE A 48 10.220 -2.430 -11.040 1.00 0.00 O ATOM 357 CB ILE A 48 10.790 0.710 -12.270 1.00 0.00 C ATOM 358 CG1 ILE A 48 11.740 0.050 -13.260 1.00 0.00 C ATOM 359 CG2 ILE A 48 11.790 1.220 -11.230 1.00 0.00 C ATOM 360 CD1 ILE A 48 11.520 0.350 -14.760 1.00 0.00 C ATOM 0 H ILE A 48 8.889 1.543 -11.080 1.00 0.00 H new ATOM 0 HA ILE A 48 9.496 -0.876 -12.729 1.00 0.00 H new ATOM 0 HB ILE A 48 10.169 1.541 -12.604 1.00 0.00 H new ATOM 0 HG12 ILE A 48 12.756 0.347 -13.002 1.00 0.00 H new ATOM 0 HG13 ILE A 48 11.678 -1.029 -13.119 1.00 0.00 H new ATOM 0 HG21 ILE A 48 12.509 1.883 -11.711 1.00 0.00 H new ATOM 0 HG22 ILE A 48 11.258 1.766 -10.451 1.00 0.00 H new ATOM 0 HG23 ILE A 48 12.316 0.375 -10.786 1.00 0.00 H new ATOM 0 HD11 ILE A 48 12.265 -0.183 -15.351 1.00 0.00 H new ATOM 0 HD12 ILE A 48 10.522 0.024 -15.054 1.00 0.00 H new ATOM 0 HD13 ILE A 48 11.617 1.421 -14.935 1.00 0.00 H new ATOM 361 N ARG A 49 9.870 -0.760 -9.550 1.00 0.00 N ATOM 362 CA ARG A 49 10.130 -1.510 -8.300 1.00 0.00 C ATOM 363 C ARG A 49 9.100 -1.170 -7.220 1.00 0.00 C ATOM 364 O ARG A 49 9.300 -0.300 -6.380 1.00 0.00 O ATOM 365 CB ARG A 49 11.540 -1.230 -7.770 1.00 0.00 C ATOM 366 CG ARG A 49 12.660 -1.890 -8.580 1.00 0.00 C ATOM 367 CD ARG A 49 14.030 -1.660 -7.940 1.00 0.00 C ATOM 368 NE ARG A 49 14.140 -2.370 -6.650 1.00 0.00 N ATOM 369 CZ ARG A 49 14.540 -1.850 -5.480 1.00 0.00 C ATOM 370 NH1 ARG A 49 14.910 -0.580 -5.350 1.00 0.00 N ATOM 371 NH2 ARG A 49 14.540 -2.600 -4.390 1.00 0.00 N ATOM 0 H ARG A 49 9.598 0.208 -9.379 1.00 0.00 H new ATOM 0 HA ARG A 49 10.047 -2.570 -8.541 1.00 0.00 H new ATOM 0 HB2 ARG A 49 11.703 -0.152 -7.757 1.00 0.00 H new ATOM 0 HB3 ARG A 49 11.603 -1.574 -6.738 1.00 0.00 H new ATOM 0 HG2 ARG A 49 12.470 -2.960 -8.659 1.00 0.00 H new ATOM 0 HG3 ARG A 49 12.660 -1.490 -9.594 1.00 0.00 H new ATOM 0 HD2 ARG A 49 14.813 -2.004 -8.616 1.00 0.00 H new ATOM 0 HD3 ARG A 49 14.188 -0.593 -7.786 1.00 0.00 H new ATOM 0 HE ARG A 49 13.886 -3.358 -6.648 1.00 0.00 H new ATOM 0 HH11 ARG A 49 14.897 0.041 -6.159 1.00 0.00 H new ATOM 0 HH12 ARG A 49 15.207 -0.226 -4.441 1.00 0.00 H new ATOM 0 HH21 ARG A 49 14.236 -3.572 -4.440 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.844 -2.206 -3.500 1.00 0.00 H new ATOM 372 N ARG A 50 7.890 -1.670 -7.460 1.00 0.00 N ATOM 373 CA ARG A 50 6.730 -1.480 -6.570 1.00 0.00 C ATOM 374 C ARG A 50 6.720 -2.300 -5.280 1.00 0.00 C ATOM 375 O ARG A 50 6.940 -1.740 -4.210 1.00 0.00 O ATOM 376 CB ARG A 50 5.400 -1.570 -7.330 1.00 0.00 C ATOM 377 CG ARG A 50 5.290 -2.760 -8.280 1.00 0.00 C ATOM 378 CD ARG A 50 3.890 -2.880 -8.890 1.00 0.00 C ATOM 379 NE ARG A 50 2.930 -3.330 -7.860 1.00 0.00 N ATOM 380 CZ ARG A 50 2.080 -4.350 -7.970 1.00 0.00 C ATOM 381 NH1 ARG A 50 1.980 -5.100 -9.060 1.00 0.00 N ATOM 382 NH2 ARG A 50 1.320 -4.650 -6.930 1.00 0.00 N ATOM 0 H ARG A 50 7.677 -2.227 -8.287 1.00 0.00 H new ATOM 0 HA ARG A 50 6.852 -0.458 -6.210 1.00 0.00 H new ATOM 0 HB2 ARG A 50 4.586 -1.623 -6.607 1.00 0.00 H new ATOM 0 HB3 ARG A 50 5.260 -0.652 -7.901 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.025 -2.656 -9.078 1.00 0.00 H new ATOM 0 HG3 ARG A 50 5.531 -3.677 -7.742 1.00 0.00 H new ATOM 0 HD2 ARG A 50 3.577 -1.918 -9.296 1.00 0.00 H new ATOM 0 HD3 ARG A 50 3.905 -3.587 -9.720 1.00 0.00 H new ATOM 0 HE ARG A 50 2.917 -2.811 -6.982 1.00 0.00 H new ATOM 0 HH11 ARG A 50 2.572 -4.907 -9.868 1.00 0.00 H new ATOM 0 HH12 ARG A 50 1.311 -5.870 -9.090 1.00 0.00 H new ATOM 0 HH21 ARG A 50 1.393 -4.105 -6.071 1.00 0.00 H new ATOM 0 HH22 ARG A 50 0.661 -5.426 -6.987 1.00 0.00 H new ATOM 383 N LYS A 51 6.620 -3.620 -5.400 1.00 0.00 N ATOM 384 CA LYS A 51 6.520 -4.490 -4.210 1.00 0.00 C ATOM 385 C LYS A 51 7.890 -4.890 -3.630 1.00 0.00 C ATOM 386 O LYS A 51 8.060 -6.000 -3.110 1.00 0.00 O ATOM 387 CB LYS A 51 5.550 -5.640 -4.350 1.00 0.00 C ATOM 388 CG LYS A 51 4.130 -5.120 -4.490 1.00 0.00 C ATOM 389 CD LYS A 51 3.120 -6.280 -4.370 1.00 0.00 C ATOM 390 CE LYS A 51 3.380 -7.330 -5.450 1.00 0.00 C ATOM 391 NZ LYS A 51 2.600 -7.090 -6.670 1.00 0.00 N ATOM 0 H LYS A 51 6.605 -4.115 -6.292 1.00 0.00 H new ATOM 0 HA LYS A 51 6.060 -3.860 -3.449 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.812 -6.241 -5.221 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.621 -6.292 -3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.931 -4.375 -3.720 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.011 -4.623 -5.453 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.198 -6.737 -3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.104 -5.897 -4.464 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.442 -7.336 -5.697 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.138 -8.318 -5.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.497 -7.981 -7.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 1.659 -6.727 -6.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.091 -6.391 -7.264 1.00 0.00 H new ATOM 392 N ASN A 52 8.810 -3.930 -3.550 1.00 0.00 N ATOM 393 CA ASN A 52 10.130 -4.160 -2.890 1.00 0.00 C ATOM 394 C ASN A 52 10.110 -4.090 -1.360 1.00 0.00 C ATOM 395 O ASN A 52 11.170 -3.990 -0.740 1.00 0.00 O ATOM 396 CB ASN A 52 11.200 -3.320 -3.610 1.00 0.00 C ATOM 397 CG ASN A 52 10.950 -1.830 -3.860 1.00 0.00 C ATOM 398 OD1 ASN A 52 11.940 -1.180 -4.420 1.00 0.00 O flip ATOM 399 ND2 ASN A 52 9.900 -1.240 -3.610 1.00 0.00 N flip ATOM 0 H ASN A 52 8.685 -2.989 -3.924 1.00 0.00 H new ATOM 0 HA ASN A 52 10.413 -5.205 -3.015 1.00 0.00 H new ATOM 0 HB2 ASN A 52 12.122 -3.404 -3.035 1.00 0.00 H new ATOM 0 HB3 ASN A 52 11.384 -3.787 -4.578 1.00 0.00 H new ATOM 0 HD21 ASN A 52 9.125 -1.740 -3.174 1.00 0.00 H new ATOM 0 HD22 ASN A 52 9.804 -0.251 -3.839 1.00 0.00 H new ATOM 400 N CYS A 53 8.920 -4.300 -0.790 1.00 0.00 N ATOM 401 CA CYS A 53 8.570 -4.420 0.640 1.00 0.00 C ATOM 402 C CYS A 53 7.070 -4.180 0.910 1.00 0.00 C ATOM 403 O CYS A 53 6.580 -3.090 0.640 1.00 0.00 O ATOM 404 CB CYS A 53 9.380 -3.490 1.560 1.00 0.00 C ATOM 405 SG CYS A 53 8.720 -3.380 3.260 1.00 0.00 S ATOM 0 H CYS A 53 8.089 -4.401 -1.373 1.00 0.00 H new ATOM 0 HA CYS A 53 8.826 -5.452 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.410 -3.843 1.602 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.403 -2.492 1.123 1.00 0.00 H new ATOM 0 HG CYS A 53 9.205 -2.326 3.846 1.00 0.00 H new ATOM 406 N PRO A 54 6.460 -5.090 1.680 1.00 0.00 N ATOM 407 CA PRO A 54 5.030 -5.010 2.020 1.00 0.00 C ATOM 408 C PRO A 54 4.660 -3.830 2.940 1.00 0.00 C ATOM 409 O PRO A 54 3.850 -3.010 2.530 1.00 0.00 O ATOM 410 CB PRO A 54 4.690 -6.360 2.650 1.00 0.00 C ATOM 411 CG PRO A 54 5.740 -7.300 2.050 1.00 0.00 C ATOM 412 CD PRO A 54 6.990 -6.420 2.060 1.00 0.00 C ATOM 0 HA PRO A 54 4.443 -4.811 1.123 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.755 -6.325 3.737 1.00 0.00 H new ATOM 0 HB3 PRO A 54 3.677 -6.677 2.402 1.00 0.00 H new ATOM 0 HG2 PRO A 54 5.870 -8.202 2.648 1.00 0.00 H new ATOM 0 HG3 PRO A 54 5.474 -7.621 1.043 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.463 -6.401 3.042 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.739 -6.774 1.352 1.00 0.00 H new ATOM 413 N ALA A 55 5.380 -3.600 4.060 1.00 0.00 N ATOM 414 CA ALA A 55 4.930 -2.610 5.030 1.00 0.00 C ATOM 415 C ALA A 55 5.060 -1.170 4.500 1.00 0.00 C ATOM 416 O ALA A 55 4.110 -0.410 4.580 1.00 0.00 O ATOM 417 CB ALA A 55 5.360 -2.610 6.460 1.00 0.00 C ATOM 0 H ALA A 55 6.249 -4.077 4.300 1.00 0.00 H new ATOM 0 HA ALA A 55 3.912 -2.992 5.108 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.891 -1.775 6.981 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.059 -3.546 6.930 1.00 0.00 H new ATOM 0 HB3 ALA A 55 6.444 -2.509 6.514 1.00 0.00 H new ATOM 418 N CYS A 56 6.100 -0.960 3.690 1.00 0.00 N ATOM 419 CA CYS A 56 6.440 0.340 3.120 1.00 0.00 C ATOM 420 C CYS A 56 5.300 0.840 2.210 1.00 0.00 C ATOM 421 O CYS A 56 4.770 1.930 2.410 1.00 0.00 O ATOM 422 CB CYS A 56 7.750 0.290 2.440 1.00 0.00 C ATOM 423 SG CYS A 56 8.450 1.790 1.650 1.00 0.00 S ATOM 0 H CYS A 56 6.739 -1.704 3.409 1.00 0.00 H new ATOM 0 HA CYS A 56 6.544 1.070 3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 56 8.479 -0.057 3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 56 7.683 -0.477 1.669 1.00 0.00 H new ATOM 0 HG CYS A 56 9.008 1.466 0.522 1.00 0.00 H new ATOM 424 N ARG A 57 4.700 -0.140 1.540 1.00 0.00 N ATOM 425 CA ARG A 57 3.560 0.080 0.640 1.00 0.00 C ATOM 426 C ARG A 57 2.290 0.480 1.400 1.00 0.00 C ATOM 427 O ARG A 57 1.920 1.650 1.350 1.00 0.00 O ATOM 428 CB ARG A 57 3.420 -1.150 -0.220 1.00 0.00 C ATOM 429 CG ARG A 57 2.640 -0.890 -1.530 1.00 0.00 C ATOM 430 CD ARG A 57 2.720 -2.100 -2.460 1.00 0.00 C ATOM 431 NE ARG A 57 2.170 -1.750 -3.780 1.00 0.00 N ATOM 432 CZ ARG A 57 1.500 -2.550 -4.620 1.00 0.00 C ATOM 433 NH1 ARG A 57 0.870 -3.640 -4.190 1.00 0.00 N ATOM 434 NH2 ARG A 57 1.180 -2.070 -5.810 1.00 0.00 N ATOM 0 H ARG A 57 4.989 -1.116 1.603 1.00 0.00 H new ATOM 0 HA ARG A 57 3.736 0.935 -0.013 1.00 0.00 H new ATOM 0 HB2 ARG A 57 4.412 -1.530 -0.464 1.00 0.00 H new ATOM 0 HB3 ARG A 57 2.912 -1.928 0.350 1.00 0.00 H new ATOM 0 HG2 ARG A 57 1.597 -0.671 -1.300 1.00 0.00 H new ATOM 0 HG3 ARG A 57 3.047 -0.012 -2.032 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.756 -2.425 -2.562 1.00 0.00 H new ATOM 0 HD3 ARG A 57 2.164 -2.935 -2.034 1.00 0.00 H new ATOM 0 HE ARG A 57 2.316 -0.789 -4.090 1.00 0.00 H new ATOM 0 HH11 ARG A 57 0.890 -3.883 -3.200 1.00 0.00 H new ATOM 0 HH12 ARG A 57 0.367 -4.232 -4.851 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.443 -1.118 -6.063 1.00 0.00 H new ATOM 0 HH22 ARG A 57 0.670 -2.652 -6.474 1.00 0.00 H new ATOM 435 N TYR A 58 2.030 -0.310 2.430 1.00 0.00 N ATOM 436 CA TYR A 58 0.880 -0.190 3.330 1.00 0.00 C ATOM 437 C TYR A 58 0.980 1.180 4.060 1.00 0.00 C ATOM 438 O TYR A 58 0.110 2.030 3.880 1.00 0.00 O ATOM 439 CB TYR A 58 0.870 -1.410 4.230 1.00 0.00 C ATOM 440 CG TYR A 58 -0.240 -1.510 5.270 1.00 0.00 C ATOM 441 CD1 TYR A 58 -0.570 -0.430 6.120 1.00 0.00 C ATOM 442 CD2 TYR A 58 -0.700 -2.810 5.490 1.00 0.00 C ATOM 443 CE1 TYR A 58 -1.370 -0.680 7.250 1.00 0.00 C ATOM 444 CE2 TYR A 58 -1.630 -3.030 6.530 1.00 0.00 C ATOM 445 CZ TYR A 58 -1.860 -1.990 7.460 1.00 0.00 C ATOM 446 OH TYR A 58 -2.500 -2.270 8.620 1.00 0.00 O ATOM 0 H TYR A 58 2.639 -1.090 2.678 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.082 -0.183 2.818 1.00 0.00 H new ATOM 0 HB2 TYR A 58 0.817 -2.295 3.596 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.825 -1.449 4.753 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -0.215 0.567 5.906 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -0.352 -3.629 4.878 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.605 0.113 7.944 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -2.153 -3.971 6.613 1.00 0.00 H new ATOM 0 HH TYR A 58 -2.948 -1.463 8.950 1.00 0.00 H new ATOM 447 N ARG A 59 2.160 1.450 4.610 1.00 0.00 N ATOM 448 CA ARG A 59 2.480 2.660 5.370 1.00 0.00 C ATOM 449 C ARG A 59 2.240 3.940 4.550 1.00 0.00 C ATOM 450 O ARG A 59 1.300 4.670 4.840 1.00 0.00 O ATOM 451 CB ARG A 59 3.950 2.550 5.820 1.00 0.00 C ATOM 452 CG ARG A 59 4.330 3.400 7.020 1.00 0.00 C ATOM 453 CD ARG A 59 5.820 3.540 6.920 1.00 0.00 C ATOM 454 NE ARG A 59 6.160 4.970 6.810 1.00 0.00 N ATOM 455 CZ ARG A 59 6.800 5.560 5.800 1.00 0.00 C ATOM 456 NH1 ARG A 59 7.290 4.890 4.770 1.00 0.00 N ATOM 457 NH2 ARG A 59 6.980 6.880 5.820 1.00 0.00 N ATOM 0 H ARG A 59 2.951 0.810 4.538 1.00 0.00 H new ATOM 0 HA ARG A 59 1.821 2.735 6.235 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.164 1.507 6.053 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.590 2.827 4.983 1.00 0.00 H new ATOM 0 HG2 ARG A 59 3.837 4.372 6.991 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.038 2.922 7.955 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.299 3.105 7.797 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.192 2.996 6.052 1.00 0.00 H new ATOM 0 HE ARG A 59 5.877 5.569 7.585 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.186 3.876 4.725 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.772 5.387 4.021 1.00 0.00 H new ATOM 0 HH21 ARG A 59 6.629 7.431 6.604 1.00 0.00 H new ATOM 0 HH22 ARG A 59 7.468 7.340 5.052 1.00 0.00 H new ATOM 458 N LYS A 60 2.730 3.910 3.320 1.00 0.00 N ATOM 459 CA LYS A 60 2.560 5.050 2.420 1.00 0.00 C ATOM 460 C LYS A 60 1.200 5.130 1.730 1.00 0.00 C ATOM 461 O LYS A 60 0.730 6.230 1.460 1.00 0.00 O ATOM 462 CB LYS A 60 3.670 5.040 1.350 1.00 0.00 C ATOM 463 CG LYS A 60 5.090 5.260 1.890 1.00 0.00 C ATOM 464 CD LYS A 60 6.130 4.950 0.810 1.00 0.00 C ATOM 465 CE LYS A 60 7.540 5.330 1.250 1.00 0.00 C ATOM 466 NZ LYS A 60 8.500 4.900 0.220 1.00 0.00 N ATOM 0 H LYS A 60 3.242 3.123 2.922 1.00 0.00 H new ATOM 0 HA LYS A 60 2.625 5.932 3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.640 4.085 0.825 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.453 5.815 0.615 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.202 6.291 2.225 1.00 0.00 H new ATOM 0 HG3 LYS A 60 5.258 4.623 2.758 1.00 0.00 H new ATOM 0 HD2 LYS A 60 6.099 3.887 0.571 1.00 0.00 H new ATOM 0 HD3 LYS A 60 5.877 5.490 -0.103 1.00 0.00 H new ATOM 0 HE2 LYS A 60 7.609 6.407 1.401 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.776 4.858 2.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 9.355 5.489 0.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 8.755 3.904 0.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 8.069 5.002 -0.721 1.00 0.00 H new ATOM 467 N CYS A 61 0.470 4.020 1.750 1.00 0.00 N ATOM 468 CA CYS A 61 -0.940 3.980 1.330 1.00 0.00 C ATOM 469 C CYS A 61 -1.770 4.770 2.350 1.00 0.00 C ATOM 470 O CYS A 61 -2.340 5.790 1.970 1.00 0.00 O ATOM 471 CB CYS A 61 -1.440 2.540 1.250 1.00 0.00 C ATOM 472 SG CYS A 61 -0.710 1.570 -0.120 1.00 0.00 S ATOM 0 H CYS A 61 0.833 3.118 2.057 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.039 4.423 0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -1.222 2.038 2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.524 2.549 1.137 1.00 0.00 H new ATOM 0 HG CYS A 61 0.581 1.516 0.026 1.00 0.00 H new ATOM 473 N LEU A 62 -1.390 4.610 3.620 1.00 0.00 N ATOM 474 CA LEU A 62 -2.070 5.260 4.770 1.00 0.00 C ATOM 475 C LEU A 62 -1.910 6.800 4.700 1.00 0.00 C ATOM 476 O LEU A 62 -2.800 7.580 5.020 1.00 0.00 O ATOM 477 CB LEU A 62 -1.650 4.830 6.130 1.00 0.00 C ATOM 478 CG LEU A 62 -1.600 3.320 6.190 1.00 0.00 C ATOM 479 CD1 LEU A 62 -0.840 3.020 7.460 1.00 0.00 C ATOM 480 CD2 LEU A 62 -2.980 2.710 6.150 1.00 0.00 C ATOM 0 H LEU A 62 -0.600 4.026 3.893 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.103 4.933 4.653 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.671 5.246 6.368 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.348 5.211 6.875 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.104 2.878 5.325 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.754 1.941 7.586 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.156 3.458 7.400 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -1.372 3.444 8.311 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.899 1.624 6.195 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.560 3.066 7.001 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.479 2.999 5.225 1.00 0.00 H new ATOM 481 N GLN A 63 -0.680 7.100 4.320 1.00 0.00 N ATOM 482 CA GLN A 63 0.070 8.360 4.210 1.00 0.00 C ATOM 483 C GLN A 63 -0.380 9.180 2.990 1.00 0.00 C ATOM 484 O GLN A 63 -0.350 10.400 2.990 1.00 0.00 O ATOM 485 CB GLN A 63 1.480 7.970 4.450 1.00 0.00 C ATOM 486 CG GLN A 63 1.800 7.580 5.890 1.00 0.00 C ATOM 487 CD GLN A 63 3.140 6.850 6.160 1.00 0.00 C ATOM 488 OE1 GLN A 63 4.070 6.820 5.230 1.00 0.00 O flip ATOM 489 NE2 GLN A 63 3.400 6.420 7.280 1.00 0.00 N flip ATOM 0 H GLN A 63 -0.073 6.333 4.029 1.00 0.00 H new ATOM 0 HA GLN A 63 -0.127 9.138 4.948 1.00 0.00 H new ATOM 0 HB2 GLN A 63 1.726 7.132 3.798 1.00 0.00 H new ATOM 0 HB3 GLN A 63 2.126 8.799 4.161 1.00 0.00 H new ATOM 0 HG2 GLN A 63 1.785 8.487 6.494 1.00 0.00 H new ATOM 0 HG3 GLN A 63 0.993 6.943 6.252 1.00 0.00 H new ATOM 0 HE21 GLN A 63 2.689 6.437 8.011 1.00 0.00 H new ATOM 0 HE22 GLN A 63 4.328 6.046 7.480 1.00 0.00 H new ATOM 490 N ALA A 64 -0.770 8.430 1.980 1.00 0.00 N ATOM 491 CA ALA A 64 -1.400 8.940 0.750 1.00 0.00 C ATOM 492 C ALA A 64 -2.860 9.380 1.030 1.00 0.00 C ATOM 493 O ALA A 64 -3.480 10.110 0.270 1.00 0.00 O ATOM 494 CB ALA A 64 -1.400 7.830 -0.280 1.00 0.00 C ATOM 0 H ALA A 64 -0.660 7.416 1.979 1.00 0.00 H new ATOM 0 HA ALA A 64 -0.842 9.803 0.386 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -1.863 8.187 -1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -0.374 7.524 -0.485 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -1.963 6.979 0.103 1.00 0.00 H new ATOM 495 N GLY A 65 -3.390 8.490 1.850 1.00 0.00 N ATOM 496 CA GLY A 65 -4.610 8.450 2.620 1.00 0.00 C ATOM 497 C GLY A 65 -5.650 7.460 2.120 1.00 0.00 C ATOM 498 O GLY A 65 -6.870 7.590 2.210 1.00 0.00 O ATOM 0 H GLY A 65 -2.872 7.627 2.013 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -4.363 8.204 3.653 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -5.052 9.447 2.626 1.00 0.00 H new ATOM 499 N MET A 66 -5.010 6.320 1.940 1.00 0.00 N ATOM 500 CA MET A 66 -5.620 5.050 1.560 1.00 0.00 C ATOM 501 C MET A 66 -5.700 4.110 2.770 1.00 0.00 C ATOM 502 O MET A 66 -4.700 3.560 3.250 1.00 0.00 O ATOM 503 CB MET A 66 -4.880 4.380 0.380 1.00 0.00 C ATOM 504 CG MET A 66 -5.460 3.050 -0.120 1.00 0.00 C ATOM 505 SD MET A 66 -5.020 1.570 0.880 1.00 0.00 S ATOM 506 CE MET A 66 -6.600 0.910 1.370 1.00 0.00 C ATOM 0 H MET A 66 -4.000 6.246 2.060 1.00 0.00 H new ATOM 0 HA MET A 66 -6.633 5.261 1.217 1.00 0.00 H new ATOM 0 HB2 MET A 66 -4.862 5.081 -0.455 1.00 0.00 H new ATOM 0 HB3 MET A 66 -3.845 4.212 0.677 1.00 0.00 H new ATOM 0 HG2 MET A 66 -6.546 3.136 -0.152 1.00 0.00 H new ATOM 0 HG3 MET A 66 -5.123 2.889 -1.144 1.00 0.00 H new ATOM 0 HE1 MET A 66 -6.514 -0.166 1.519 1.00 0.00 H new ATOM 0 HE2 MET A 66 -6.918 1.381 2.300 1.00 0.00 H new ATOM 0 HE3 MET A 66 -7.336 1.111 0.591 1.00 0.00 H new ATOM 507 N ASN A 67 -6.940 4.020 3.230 1.00 0.00 N ATOM 508 CA ASN A 67 -7.300 3.340 4.480 1.00 0.00 C ATOM 509 C ASN A 67 -8.780 3.000 4.580 1.00 0.00 C ATOM 510 O ASN A 67 -9.640 3.840 4.360 1.00 0.00 O ATOM 511 CB ASN A 67 -6.830 4.170 5.670 1.00 0.00 C ATOM 512 CG ASN A 67 -7.210 3.700 7.090 1.00 0.00 C ATOM 513 OD1 ASN A 67 -8.040 2.830 7.320 1.00 0.00 O ATOM 514 ND2 ASN A 67 -6.670 4.360 8.090 1.00 0.00 N ATOM 0 H ASN A 67 -7.741 4.421 2.743 1.00 0.00 H new ATOM 0 HA ASN A 67 -6.786 2.379 4.487 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -5.743 4.234 5.621 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -7.215 5.182 5.541 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -6.943 4.146 9.049 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -5.978 5.086 7.907 1.00 0.00 H new ATOM 515 N LEU A 68 -8.980 1.710 4.840 1.00 0.00 N ATOM 516 CA LEU A 68 -10.250 1.020 4.930 1.00 0.00 C ATOM 517 C LEU A 68 -11.420 1.720 5.680 1.00 0.00 C ATOM 518 O LEU A 68 -12.550 1.750 5.190 1.00 0.00 O ATOM 519 CB LEU A 68 -10.190 -0.500 5.010 1.00 0.00 C ATOM 520 CG LEU A 68 -11.250 -1.180 5.880 1.00 0.00 C ATOM 521 CD1 LEU A 68 -12.130 -1.680 4.750 1.00 0.00 C ATOM 522 CD2 LEU A 68 -10.740 -2.330 6.730 1.00 0.00 C ATOM 0 H LEU A 68 -8.195 1.079 5.004 1.00 0.00 H new ATOM 0 HA LEU A 68 -10.605 1.174 3.911 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -10.272 -0.898 3.999 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -9.207 -0.783 5.386 1.00 0.00 H new ATOM 0 HG LEU A 68 -11.700 -0.536 6.635 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -12.983 -2.217 5.164 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -12.485 -0.833 4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -11.555 -2.350 4.110 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -11.563 -2.747 7.310 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -10.323 -3.103 6.084 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -9.967 -1.967 7.407 1.00 0.00 H new ATOM 523 N GLU A 69 -11.030 2.540 6.640 1.00 0.00 N ATOM 524 CA GLU A 69 -11.980 3.370 7.420 1.00 0.00 C ATOM 525 C GLU A 69 -12.230 4.770 6.790 1.00 0.00 C ATOM 526 O GLU A 69 -12.700 5.690 7.460 1.00 0.00 O ATOM 527 CB GLU A 69 -11.590 3.430 8.880 1.00 0.00 C ATOM 528 CG GLU A 69 -12.840 2.980 9.690 1.00 0.00 C ATOM 529 CD GLU A 69 -13.260 1.550 9.350 1.00 0.00 C ATOM 530 OE1 GLU A 69 -12.400 0.640 9.460 1.00 0.00 O ATOM 531 OE2 GLU A 69 -14.440 1.390 8.970 1.00 0.00 O ATOM 0 H GLU A 69 -10.055 2.661 6.913 1.00 0.00 H new ATOM 0 HA GLU A 69 -12.948 2.871 7.375 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -10.741 2.777 9.082 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -11.289 4.440 9.160 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -12.625 3.051 10.756 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -13.668 3.659 9.486 1.00 0.00 H new ATOM 532 N ALA A 70 -11.960 4.850 5.490 1.00 0.00 N ATOM 533 CA ALA A 70 -12.080 6.030 4.610 1.00 0.00 C ATOM 534 C ALA A 70 -11.350 7.290 5.120 1.00 0.00 C ATOM 535 O ALA A 70 -11.910 8.160 5.770 1.00 0.00 O ATOM 536 CB ALA A 70 -13.540 6.310 4.200 1.00 0.00 C ATOM 0 H ALA A 70 -11.626 4.035 4.976 1.00 0.00 H new ATOM 0 HA ALA A 70 -11.541 5.756 3.703 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -13.575 7.187 3.554 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -13.939 5.449 3.664 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -14.140 6.493 5.092 1.00 0.00 H new