USER MOD reduce.3.24.130724 H: found=0, std=0, add=504, rem=0, adj=23 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 8:sc= -3.36! USER MOD Set 1.2: A 43 CYS SG : rot -140:sc= 0.91 USER MOD Set 1.3: A 53 CYS SG : rot -95:sc= 1.08 USER MOD Set 1.4: A 56 CYS SG : rot 37:sc= -2.39! USER MOD Set 2.1: A 32 GLN : amide:sc= -1.26 K(o=-1.1,f=-2.9) USER MOD Set 2.2: A 34 ASN : amide:sc= 0.151 K(o=-1.1,f=-2.9) USER MOD Set 3.1: A 1 CYS SG : rot 134:sc= 2.41 USER MOD Set 3.2: A 4 CYS SG : rot -41:sc= 1.04 USER MOD Set 3.3: A 18 CYS SG : rot 13:sc= 1.21 USER MOD Set 3.4: A 21 CYS SG : rot -140:sc= 1.24 USER MOD Set 4.1: A 9 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 11 CYS SG : rot 162:sc= 0.823 USER MOD Single : A 1 CYS N :NH3+ 166:sc= -0.839 (180deg=-1.02) USER MOD Single : A 5 SER OG : rot -7:sc= 1.14 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.269 USER MOD Single : A 17 THR OG1 : rot -135:sc= -0.655 USER MOD Single : A 20 SER OG : rot -130:sc= 0.125 USER MOD Single : A 22 LYS NZ :NH3+ -156:sc= -7.71! (180deg=-7.95!) USER MOD Single : A 26 LYS NZ :NH3+ 152:sc= -0.174 (180deg=-1.15) USER MOD Single : A 33 HIS : no HD1:sc= -0.032 K(o=-0.032,f=-0.56) USER MOD Single : A 35 TYR OH : rot 145:sc= 2.09 USER MOD Single : A 47 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.113) USER MOD Single : A 51 LYS NZ :NH3+ 165:sc= -3.65! (180deg=-4.18!) USER MOD Single : A 52 ASN : amide:sc= -3.75! C(o=-3.7!,f=-13!) USER MOD Single : A 58 TYR OH : rot 30:sc= -3.5! USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 CYS SG : rot 62:sc= -1.08 USER MOD Single : A 63 GLN : amide:sc= -0.316 K(o=-0.32,f=-1.8) USER MOD Single : A 66 MET CE :methyl -169:sc= -3.08! (180deg=-4.78!) USER MOD Single : A 67 ASN : amide:sc= -1.03 K(o=-1,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -1.320 4.130 -9.080 1.00 0.00 N ATOM 2 CA CYS A 1 -0.970 3.940 -7.650 1.00 0.00 C ATOM 3 C CYS A 1 -0.280 5.260 -7.240 1.00 0.00 C ATOM 4 O CYS A 1 0.900 5.500 -7.470 1.00 0.00 O ATOM 5 CB CYS A 1 -0.400 2.670 -7.160 1.00 0.00 C ATOM 6 SG CYS A 1 0.020 2.500 -5.370 1.00 0.00 S ATOM 0 H1 CYS A 1 -1.572 3.213 -9.500 1.00 0.00 H new ATOM 0 H2 CYS A 1 -2.128 4.780 -9.156 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.505 4.530 -9.587 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.886 3.753 -7.089 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.105 1.877 -7.408 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.509 2.477 -7.730 1.00 0.00 H new ATOM 0 HG CYS A 1 -0.432 1.366 -4.924 1.00 0.00 H new ATOM 7 N LEU A 2 -1.000 5.890 -6.330 1.00 0.00 N ATOM 8 CA LEU A 2 -0.650 7.070 -5.540 1.00 0.00 C ATOM 9 C LEU A 2 0.730 6.880 -4.850 1.00 0.00 C ATOM 10 O LEU A 2 1.310 7.810 -4.310 1.00 0.00 O ATOM 11 CB LEU A 2 -1.760 7.190 -4.500 1.00 0.00 C ATOM 12 CG LEU A 2 -2.290 8.290 -5.370 1.00 0.00 C ATOM 13 CD1 LEU A 2 -3.700 8.130 -5.910 1.00 0.00 C ATOM 14 CD2 LEU A 2 -1.780 9.710 -5.250 1.00 0.00 C ATOM 0 H LEU A 2 -1.937 5.561 -6.099 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.567 7.965 -6.156 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -2.405 6.318 -4.388 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.445 7.484 -3.499 1.00 0.00 H new ATOM 0 HG LEU A 2 -1.639 8.019 -6.201 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.956 8.995 -6.522 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.757 7.227 -6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.401 8.053 -5.079 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.296 10.344 -5.971 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.967 10.080 -4.242 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.709 9.730 -5.451 1.00 0.00 H new ATOM 15 N VAL A 3 1.090 5.600 -4.700 1.00 0.00 N ATOM 16 CA VAL A 3 2.330 5.180 -4.030 1.00 0.00 C ATOM 17 C VAL A 3 3.490 5.060 -5.070 1.00 0.00 C ATOM 18 O VAL A 3 4.400 5.880 -5.180 1.00 0.00 O ATOM 19 CB VAL A 3 2.400 4.050 -3.050 1.00 0.00 C ATOM 20 CG1 VAL A 3 3.710 3.710 -2.380 1.00 0.00 C ATOM 21 CG2 VAL A 3 1.310 4.270 -2.030 1.00 0.00 C ATOM 0 H VAL A 3 0.527 4.821 -5.041 1.00 0.00 H new ATOM 0 HA VAL A 3 2.412 6.006 -3.324 1.00 0.00 H new ATOM 0 HB VAL A 3 2.270 3.159 -3.664 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.565 2.866 -1.705 1.00 0.00 H new ATOM 0 HG12 VAL A 3 4.448 3.447 -3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.063 4.571 -1.813 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.330 3.464 -1.297 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.470 5.223 -1.526 1.00 0.00 H new ATOM 0 HG23 VAL A 3 0.341 4.282 -2.530 1.00 0.00 H new ATOM 22 N CYS A 4 3.410 3.870 -5.660 1.00 0.00 N ATOM 23 CA CYS A 4 4.390 3.240 -6.570 1.00 0.00 C ATOM 24 C CYS A 4 4.340 3.840 -7.980 1.00 0.00 C ATOM 25 O CYS A 4 5.360 4.140 -8.600 1.00 0.00 O ATOM 26 CB CYS A 4 4.400 1.740 -6.460 1.00 0.00 C ATOM 27 SG CYS A 4 2.830 0.830 -6.780 1.00 0.00 S ATOM 0 H CYS A 4 2.601 3.267 -5.509 1.00 0.00 H new ATOM 0 HA CYS A 4 5.393 3.502 -6.234 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.151 1.361 -7.153 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.735 1.483 -5.455 1.00 0.00 H new ATOM 0 HG CYS A 4 1.837 1.477 -6.245 1.00 0.00 H new ATOM 28 N SER A 5 3.090 3.960 -8.390 1.00 0.00 N ATOM 29 CA SER A 5 2.620 4.450 -9.700 1.00 0.00 C ATOM 30 C SER A 5 2.510 3.520 -10.910 1.00 0.00 C ATOM 31 O SER A 5 2.400 3.910 -12.070 1.00 0.00 O ATOM 32 CB SER A 5 3.200 5.830 -10.060 1.00 0.00 C ATOM 33 OG SER A 5 2.750 6.790 -9.100 1.00 0.00 O ATOM 0 H SER A 5 2.312 3.703 -7.783 1.00 0.00 H new ATOM 0 HA SER A 5 1.558 4.524 -9.467 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.289 5.790 -10.070 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.883 6.122 -11.061 1.00 0.00 H new ATOM 0 HG SER A 5 2.092 6.374 -8.504 1.00 0.00 H new ATOM 34 N ASP A 6 2.010 2.370 -10.460 1.00 0.00 N ATOM 35 CA ASP A 6 1.610 1.200 -11.260 1.00 0.00 C ATOM 36 C ASP A 6 0.090 1.480 -11.300 1.00 0.00 C ATOM 37 O ASP A 6 -0.560 1.170 -10.310 1.00 0.00 O ATOM 38 CB ASP A 6 1.930 -0.020 -10.410 1.00 0.00 C ATOM 39 CG ASP A 6 1.700 -1.320 -11.190 1.00 0.00 C ATOM 40 OD1 ASP A 6 0.520 -1.710 -11.280 1.00 0.00 O ATOM 41 OD2 ASP A 6 2.700 -1.840 -11.730 1.00 0.00 O ATOM 0 H ASP A 6 1.862 2.215 -9.463 1.00 0.00 H new ATOM 0 HA ASP A 6 2.065 1.042 -12.238 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.967 0.028 -10.077 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.308 -0.016 -9.515 1.00 0.00 H new ATOM 42 N GLU A 7 -0.380 2.440 -12.110 1.00 0.00 N ATOM 43 CA GLU A 7 -1.820 2.740 -12.280 1.00 0.00 C ATOM 44 C GLU A 7 -2.880 1.840 -11.670 1.00 0.00 C ATOM 45 O GLU A 7 -3.090 0.670 -12.010 1.00 0.00 O ATOM 46 CB GLU A 7 -1.920 3.060 -13.770 1.00 0.00 C ATOM 47 CG GLU A 7 -2.990 4.120 -14.020 1.00 0.00 C ATOM 48 CD GLU A 7 -2.560 5.520 -13.570 1.00 0.00 C ATOM 49 OE1 GLU A 7 -1.910 6.210 -14.380 1.00 0.00 O ATOM 50 OE2 GLU A 7 -2.870 5.840 -12.400 1.00 0.00 O ATOM 0 H GLU A 7 0.227 3.037 -12.671 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.115 3.566 -11.633 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.957 3.414 -14.137 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.160 2.154 -14.327 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.230 4.143 -15.083 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.902 3.839 -13.494 1.00 0.00 H new ATOM 51 N ALA A 8 -3.770 2.700 -11.220 1.00 0.00 N ATOM 52 CA ALA A 8 -4.940 2.460 -10.380 1.00 0.00 C ATOM 53 C ALA A 8 -6.240 2.660 -11.190 1.00 0.00 C ATOM 54 O ALA A 8 -6.200 3.070 -12.350 1.00 0.00 O ATOM 55 CB ALA A 8 -4.620 3.580 -9.430 1.00 0.00 C ATOM 0 H ALA A 8 -3.689 3.689 -11.455 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.103 1.477 -9.938 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.383 3.628 -8.653 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.647 3.402 -8.972 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.597 4.524 -9.975 1.00 0.00 H new ATOM 56 N SER A 9 -7.350 2.470 -10.500 1.00 0.00 N ATOM 57 CA SER A 9 -8.710 2.580 -11.060 1.00 0.00 C ATOM 58 C SER A 9 -9.710 2.900 -9.940 1.00 0.00 C ATOM 59 O SER A 9 -9.370 3.690 -9.060 1.00 0.00 O ATOM 60 CB SER A 9 -9.050 1.320 -11.860 1.00 0.00 C ATOM 61 OG SER A 9 -9.100 0.180 -11.000 1.00 0.00 O ATOM 0 H SER A 9 -7.344 2.228 -9.509 1.00 0.00 H new ATOM 0 HA SER A 9 -8.768 3.409 -11.765 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.010 1.448 -12.361 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.303 1.163 -12.638 1.00 0.00 H new ATOM 0 HG SER A 9 -9.320 -0.617 -11.526 1.00 0.00 H new ATOM 62 N GLY A 10 -10.870 2.260 -9.930 1.00 0.00 N ATOM 63 CA GLY A 10 -11.930 2.450 -8.920 1.00 0.00 C ATOM 64 C GLY A 10 -11.580 1.710 -7.630 1.00 0.00 C ATOM 65 O GLY A 10 -12.140 0.670 -7.300 1.00 0.00 O ATOM 0 H GLY A 10 -11.118 1.571 -10.640 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -12.057 3.513 -8.713 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -12.881 2.085 -9.309 1.00 0.00 H new ATOM 66 N CYS A 11 -10.610 2.290 -6.920 1.00 0.00 N ATOM 67 CA CYS A 11 -10.080 1.740 -5.670 1.00 0.00 C ATOM 68 C CYS A 11 -10.530 2.580 -4.470 1.00 0.00 C ATOM 69 O CYS A 11 -10.320 3.790 -4.420 1.00 0.00 O ATOM 70 CB CYS A 11 -8.550 1.660 -5.710 1.00 0.00 C ATOM 71 SG CYS A 11 -7.960 0.640 -7.120 1.00 0.00 S ATOM 0 H CYS A 11 -10.165 3.164 -7.200 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.477 0.731 -5.559 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.135 2.665 -5.789 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.183 1.236 -4.775 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.705 0.895 -7.345 1.00 0.00 H new ATOM 72 N HIS A 12 -11.270 1.900 -3.590 1.00 0.00 N ATOM 73 CA HIS A 12 -11.840 2.450 -2.360 1.00 0.00 C ATOM 74 C HIS A 12 -10.800 3.030 -1.390 1.00 0.00 C ATOM 75 O HIS A 12 -9.600 3.080 -1.650 1.00 0.00 O ATOM 76 CB HIS A 12 -12.620 1.420 -1.540 1.00 0.00 C ATOM 77 CG HIS A 12 -14.130 1.530 -1.670 1.00 0.00 C ATOM 78 ND1 HIS A 12 -15.040 1.710 -0.710 1.00 0.00 N ATOM 79 CD2 HIS A 12 -14.760 1.400 -2.820 1.00 0.00 C ATOM 80 CE1 HIS A 12 -16.240 1.710 -1.280 1.00 0.00 C ATOM 81 NE2 HIS A 12 -16.070 1.520 -2.590 1.00 0.00 N ATOM 0 H HIS A 12 -11.496 0.914 -3.721 1.00 0.00 H new ATOM 0 HA HIS A 12 -12.492 3.236 -2.742 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -12.313 0.420 -1.847 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -12.349 1.528 -0.490 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -14.298 1.227 -3.781 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -17.185 1.841 -0.773 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -16.809 1.475 -3.291 1.00 0.00 H new ATOM 82 N TYR A 13 -11.370 3.500 -0.290 1.00 0.00 N ATOM 83 CA TYR A 13 -10.670 3.910 0.940 1.00 0.00 C ATOM 84 C TYR A 13 -10.060 5.300 0.660 1.00 0.00 C ATOM 85 O TYR A 13 -8.950 5.610 1.080 1.00 0.00 O ATOM 86 CB TYR A 13 -9.730 2.830 1.480 1.00 0.00 C ATOM 87 CG TYR A 13 -10.340 1.450 1.370 1.00 0.00 C ATOM 88 CD1 TYR A 13 -11.450 1.430 2.150 1.00 0.00 C ATOM 89 CD2 TYR A 13 -9.920 0.370 0.590 1.00 0.00 C ATOM 90 CE1 TYR A 13 -12.270 0.270 2.210 1.00 0.00 C ATOM 91 CE2 TYR A 13 -10.680 -0.810 0.650 1.00 0.00 C ATOM 92 CZ TYR A 13 -11.850 -0.830 1.440 1.00 0.00 C ATOM 93 OH TYR A 13 -12.690 -1.880 1.310 1.00 0.00 O ATOM 0 H TYR A 13 -12.381 3.615 -0.217 1.00 0.00 H new ATOM 0 HA TYR A 13 -11.351 4.016 1.785 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.790 2.857 0.929 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.494 3.041 2.523 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.713 2.302 2.730 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.043 0.440 -0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.165 0.235 2.813 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.374 -1.688 0.100 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.271 -2.567 0.751 1.00 0.00 H new ATOM 94 N GLY A 14 -10.880 6.120 0.000 1.00 0.00 N ATOM 95 CA GLY A 14 -10.560 7.470 -0.500 1.00 0.00 C ATOM 96 C GLY A 14 -9.450 7.560 -1.550 1.00 0.00 C ATOM 97 O GLY A 14 -9.510 8.390 -2.450 1.00 0.00 O ATOM 0 H GLY A 14 -11.840 5.850 -0.215 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.467 7.902 -0.923 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -10.278 8.091 0.350 1.00 0.00 H new ATOM 98 N VAL A 15 -8.520 6.610 -1.460 1.00 0.00 N ATOM 99 CA VAL A 15 -7.260 6.540 -2.260 1.00 0.00 C ATOM 100 C VAL A 15 -7.340 5.440 -3.320 1.00 0.00 C ATOM 101 O VAL A 15 -7.030 4.270 -3.040 1.00 0.00 O ATOM 102 CB VAL A 15 -6.100 7.350 -1.750 1.00 0.00 C ATOM 103 CG1 VAL A 15 -4.780 6.950 -2.350 1.00 0.00 C ATOM 104 CG2 VAL A 15 -6.280 8.820 -1.580 1.00 0.00 C ATOM 0 H VAL A 15 -8.610 5.830 -0.808 1.00 0.00 H new ATOM 0 HA VAL A 15 -6.734 7.106 -3.029 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.076 7.046 -0.704 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.988 7.575 -1.937 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -4.576 5.905 -2.117 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.818 7.079 -3.432 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.355 9.259 -1.206 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.532 9.269 -2.541 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.085 9.008 -0.869 1.00 0.00 H new ATOM 105 N LEU A 16 -6.970 6.000 -4.460 1.00 0.00 N ATOM 106 CA LEU A 16 -6.850 5.240 -5.690 1.00 0.00 C ATOM 107 C LEU A 16 -5.490 4.810 -6.220 1.00 0.00 C ATOM 108 O LEU A 16 -4.730 5.460 -6.940 1.00 0.00 O ATOM 109 CB LEU A 16 -7.830 5.710 -6.790 1.00 0.00 C ATOM 110 CG LEU A 16 -7.400 7.100 -7.220 1.00 0.00 C ATOM 111 CD1 LEU A 16 -7.090 7.050 -8.720 1.00 0.00 C ATOM 112 CD2 LEU A 16 -8.400 8.180 -6.810 1.00 0.00 C ATOM 0 H LEU A 16 -6.746 6.990 -4.557 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.166 4.268 -5.312 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -7.813 5.024 -7.637 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.852 5.725 -6.412 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.493 7.398 -6.694 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.777 8.037 -9.060 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.290 6.333 -8.902 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.982 6.744 -9.266 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.041 9.154 -7.143 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.367 7.973 -7.268 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.506 8.185 -5.725 1.00 0.00 H new ATOM 113 N THR A 17 -5.030 4.050 -5.250 1.00 0.00 N ATOM 114 CA THR A 17 -3.820 3.190 -5.220 1.00 0.00 C ATOM 115 C THR A 17 -4.180 2.070 -6.210 1.00 0.00 C ATOM 116 O THR A 17 -5.310 1.960 -6.690 1.00 0.00 O ATOM 117 CB THR A 17 -3.520 2.650 -3.880 1.00 0.00 C ATOM 118 OG1 THR A 17 -4.530 1.810 -3.280 1.00 0.00 O ATOM 119 CG2 THR A 17 -3.110 3.650 -2.780 1.00 0.00 C ATOM 0 H THR A 17 -5.530 3.999 -4.363 1.00 0.00 H new ATOM 0 HA THR A 17 -2.916 3.741 -5.481 1.00 0.00 H new ATOM 0 HB THR A 17 -2.653 2.061 -4.180 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.653 2.065 -2.342 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.921 3.112 -1.851 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.206 4.176 -3.085 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.914 4.370 -2.625 1.00 0.00 H new ATOM 120 N CYS A 18 -3.180 1.270 -6.580 1.00 0.00 N ATOM 121 CA CYS A 18 -3.540 0.110 -7.410 1.00 0.00 C ATOM 122 C CYS A 18 -4.300 -0.950 -6.600 1.00 0.00 C ATOM 123 O CYS A 18 -4.000 -1.150 -5.430 1.00 0.00 O ATOM 124 CB CYS A 18 -2.520 -0.780 -8.090 1.00 0.00 C ATOM 125 SG CYS A 18 -1.040 -1.170 -7.080 1.00 0.00 S ATOM 0 H CYS A 18 -2.193 1.381 -6.346 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.046 0.695 -8.178 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.005 -1.714 -8.373 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.196 -0.298 -9.012 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.254 -0.826 -5.845 1.00 0.00 H new ATOM 126 N GLY A 19 -5.340 -1.500 -7.210 1.00 0.00 N ATOM 127 CA GLY A 19 -6.220 -2.570 -6.700 1.00 0.00 C ATOM 128 C GLY A 19 -5.750 -3.290 -5.440 1.00 0.00 C ATOM 129 O GLY A 19 -6.400 -3.250 -4.400 1.00 0.00 O ATOM 0 H GLY A 19 -5.621 -1.196 -8.142 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.202 -2.140 -6.502 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.350 -3.311 -7.489 1.00 0.00 H new ATOM 130 N SER A 20 -4.640 -4.020 -5.570 1.00 0.00 N ATOM 131 CA SER A 20 -4.010 -4.750 -4.460 1.00 0.00 C ATOM 132 C SER A 20 -3.830 -3.950 -3.170 1.00 0.00 C ATOM 133 O SER A 20 -4.590 -4.260 -2.250 1.00 0.00 O ATOM 134 CB SER A 20 -2.710 -5.400 -4.930 1.00 0.00 C ATOM 135 OG SER A 20 -2.990 -6.200 -6.080 1.00 0.00 O ATOM 0 H SER A 20 -4.146 -4.124 -6.456 1.00 0.00 H new ATOM 0 HA SER A 20 -4.717 -5.528 -4.174 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.971 -4.636 -5.171 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.286 -6.014 -4.136 1.00 0.00 H new ATOM 0 HG SER A 20 -2.607 -7.094 -5.958 1.00 0.00 H new ATOM 136 N CYS A 21 -3.190 -2.780 -3.220 1.00 0.00 N ATOM 137 CA CYS A 21 -2.890 -1.920 -2.060 1.00 0.00 C ATOM 138 C CYS A 21 -4.160 -1.580 -1.260 1.00 0.00 C ATOM 139 O CYS A 21 -4.140 -1.580 -0.030 1.00 0.00 O ATOM 140 CB CYS A 21 -2.320 -0.550 -2.420 1.00 0.00 C ATOM 141 SG CYS A 21 -1.020 -0.480 -3.700 1.00 0.00 S ATOM 0 H CYS A 21 -2.852 -2.386 -4.098 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.164 -2.513 -1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.146 0.081 -2.747 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.919 -0.104 -1.510 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.116 0.388 -3.353 1.00 0.00 H new ATOM 142 N LYS A 22 -5.270 -1.470 -1.980 1.00 0.00 N ATOM 143 CA LYS A 22 -6.620 -1.150 -1.460 1.00 0.00 C ATOM 144 C LYS A 22 -7.120 -2.220 -0.490 1.00 0.00 C ATOM 145 O LYS A 22 -7.110 -2.030 0.720 1.00 0.00 O ATOM 146 CB LYS A 22 -7.480 -0.980 -2.710 1.00 0.00 C ATOM 147 CG LYS A 22 -9.000 -0.860 -2.530 1.00 0.00 C ATOM 148 CD LYS A 22 -9.700 -1.810 -3.510 1.00 0.00 C ATOM 149 CE LYS A 22 -11.230 -1.800 -3.390 1.00 0.00 C ATOM 150 NZ LYS A 22 -11.830 -0.680 -4.130 1.00 0.00 N ATOM 0 H LYS A 22 -5.267 -1.605 -2.991 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.643 -0.243 -0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.135 -0.089 -3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.288 -1.829 -3.365 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.278 -1.106 -1.505 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.320 0.167 -2.709 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.422 -1.537 -4.528 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.337 -2.824 -3.341 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -11.630 -2.741 -3.768 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -11.511 -1.733 -2.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.760 -0.454 -3.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.210 0.153 -4.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.944 -0.946 -5.129 1.00 0.00 H new ATOM 151 N VAL A 23 -7.140 -3.440 -1.020 1.00 0.00 N ATOM 152 CA VAL A 23 -7.620 -4.680 -0.390 1.00 0.00 C ATOM 153 C VAL A 23 -6.640 -5.080 0.740 1.00 0.00 C ATOM 154 O VAL A 23 -7.010 -5.520 1.830 1.00 0.00 O ATOM 155 CB VAL A 23 -7.680 -5.880 -1.320 1.00 0.00 C ATOM 156 CG1 VAL A 23 -8.410 -7.050 -0.670 1.00 0.00 C ATOM 157 CG2 VAL A 23 -8.380 -5.430 -2.550 1.00 0.00 C ATOM 0 H VAL A 23 -6.799 -3.606 -1.967 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.630 -4.454 -0.049 1.00 0.00 H new ATOM 0 HB VAL A 23 -6.677 -6.238 -1.552 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -8.435 -7.892 -1.361 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -7.888 -7.344 0.241 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.429 -6.752 -0.424 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.449 -6.260 -3.253 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.382 -5.087 -2.293 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.823 -4.612 -3.007 1.00 0.00 H new ATOM 158 N PHE A 24 -5.390 -4.880 0.360 1.00 0.00 N ATOM 159 CA PHE A 24 -4.170 -5.190 1.100 1.00 0.00 C ATOM 160 C PHE A 24 -4.220 -4.610 2.520 1.00 0.00 C ATOM 161 O PHE A 24 -4.600 -5.360 3.420 1.00 0.00 O ATOM 162 CB PHE A 24 -3.050 -4.450 0.300 1.00 0.00 C ATOM 163 CG PHE A 24 -1.690 -4.280 0.900 1.00 0.00 C ATOM 164 CD1 PHE A 24 -1.570 -3.410 1.990 1.00 0.00 C ATOM 165 CD2 PHE A 24 -0.890 -4.080 -0.210 1.00 0.00 C ATOM 166 CE1 PHE A 24 -0.770 -2.280 1.950 1.00 0.00 C ATOM 167 CE2 PHE A 24 0.080 -3.050 -0.230 1.00 0.00 C ATOM 168 CZ PHE A 24 0.170 -2.220 0.910 1.00 0.00 C ATOM 0 H PHE A 24 -5.181 -4.463 -0.547 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.017 -6.265 1.194 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.924 -4.978 -0.645 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.426 -3.455 0.061 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.120 -3.627 2.894 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.007 -4.718 -1.073 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.865 -1.489 2.679 1.00 0.00 H new ATOM 0 HE2 PHE A 24 0.726 -2.904 -1.083 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.987 -1.518 0.983 1.00 0.00 H new ATOM 169 N PHE A 25 -4.420 -3.290 2.540 1.00 0.00 N ATOM 170 CA PHE A 25 -4.440 -2.370 3.700 1.00 0.00 C ATOM 171 C PHE A 25 -5.630 -2.900 4.520 1.00 0.00 C ATOM 172 O PHE A 25 -5.430 -3.530 5.550 1.00 0.00 O ATOM 173 CB PHE A 25 -4.600 -1.010 3.050 1.00 0.00 C ATOM 174 CG PHE A 25 -5.000 -0.010 4.090 1.00 0.00 C ATOM 175 CD1 PHE A 25 -4.080 0.350 5.070 1.00 0.00 C ATOM 176 CD2 PHE A 25 -6.150 0.700 3.810 1.00 0.00 C ATOM 177 CE1 PHE A 25 -4.340 1.510 5.820 1.00 0.00 C ATOM 178 CE2 PHE A 25 -6.250 2.000 4.350 1.00 0.00 C ATOM 179 CZ PHE A 25 -5.420 2.330 5.440 1.00 0.00 C ATOM 0 H PHE A 25 -4.588 -2.784 1.671 1.00 0.00 H new ATOM 0 HA PHE A 25 -3.584 -2.302 4.372 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.665 -0.707 2.578 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.354 -1.056 2.264 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.195 -0.243 5.249 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.939 0.279 3.204 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.725 1.767 6.670 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -6.942 2.721 3.940 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.617 3.234 5.998 1.00 0.00 H new ATOM 180 N LYS A 26 -6.750 -2.930 3.810 1.00 0.00 N ATOM 181 CA LYS A 26 -8.100 -3.360 4.180 1.00 0.00 C ATOM 182 C LYS A 26 -7.920 -4.500 5.260 1.00 0.00 C ATOM 183 O LYS A 26 -7.980 -4.270 6.460 1.00 0.00 O ATOM 184 CB LYS A 26 -9.050 -3.450 3.080 1.00 0.00 C ATOM 185 CG LYS A 26 -10.570 -3.530 3.220 1.00 0.00 C ATOM 186 CD LYS A 26 -11.290 -4.850 2.860 1.00 0.00 C ATOM 187 CE LYS A 26 -11.140 -5.930 3.930 1.00 0.00 C ATOM 188 NZ LYS A 26 -11.720 -7.190 3.460 1.00 0.00 N ATOM 0 H LYS A 26 -6.735 -2.615 2.840 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.696 -2.600 4.685 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -8.856 -2.582 2.449 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.758 -4.331 2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.818 -3.292 4.255 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.999 -2.742 2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -12.350 -4.647 2.704 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.895 -5.226 1.916 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.086 -6.073 4.168 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.634 -5.614 4.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -11.234 -7.988 3.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.732 -7.217 3.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.606 -7.261 2.429 1.00 0.00 H new ATOM 189 N ARG A 27 -7.420 -5.610 4.730 1.00 0.00 N ATOM 190 CA ARG A 27 -7.120 -6.830 5.490 1.00 0.00 C ATOM 191 C ARG A 27 -5.880 -6.910 6.400 1.00 0.00 C ATOM 192 O ARG A 27 -5.890 -7.560 7.440 1.00 0.00 O ATOM 193 CB ARG A 27 -7.080 -8.090 4.620 1.00 0.00 C ATOM 194 CG ARG A 27 -8.420 -8.300 3.900 1.00 0.00 C ATOM 195 CD ARG A 27 -8.510 -9.640 3.160 1.00 0.00 C ATOM 196 NE ARG A 27 -9.710 -9.570 2.320 1.00 0.00 N ATOM 197 CZ ARG A 27 -10.210 -10.550 1.560 1.00 0.00 C ATOM 198 NH1 ARG A 27 -9.660 -11.770 1.510 1.00 0.00 N ATOM 199 NH2 ARG A 27 -11.310 -10.330 0.830 1.00 0.00 N ATOM 0 H ARG A 27 -7.205 -5.695 3.737 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.974 -6.770 6.164 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.278 -8.006 3.887 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.855 -8.958 5.240 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -9.229 -8.241 4.628 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.572 -7.489 3.188 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.621 -9.809 2.553 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.577 -10.469 3.865 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.215 -8.684 2.315 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.830 -11.978 2.064 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.072 -12.491 0.917 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -11.764 -9.417 0.855 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.694 -11.075 0.249 1.00 0.00 H new ATOM 200 N ALA A 28 -4.840 -6.200 5.980 1.00 0.00 N ATOM 201 CA ALA A 28 -3.480 -6.010 6.520 1.00 0.00 C ATOM 202 C ALA A 28 -3.610 -5.440 7.960 1.00 0.00 C ATOM 203 O ALA A 28 -3.170 -6.020 8.950 1.00 0.00 O ATOM 204 CB ALA A 28 -2.710 -5.060 5.670 1.00 0.00 C ATOM 0 H ALA A 28 -4.939 -5.658 5.121 1.00 0.00 H new ATOM 0 HA ALA A 28 -2.949 -6.962 6.531 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.709 -4.931 6.083 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.637 -5.456 4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.220 -4.097 5.647 1.00 0.00 H new ATOM 205 N VAL A 29 -4.380 -4.350 7.970 1.00 0.00 N ATOM 206 CA VAL A 29 -4.700 -3.360 9.020 1.00 0.00 C ATOM 207 C VAL A 29 -5.150 -4.260 10.210 1.00 0.00 C ATOM 208 O VAL A 29 -4.530 -4.460 11.260 1.00 0.00 O ATOM 209 CB VAL A 29 -5.530 -2.190 8.750 1.00 0.00 C ATOM 210 CG1 VAL A 29 -5.440 -1.040 9.740 1.00 0.00 C ATOM 211 CG2 VAL A 29 -4.830 -1.630 7.540 1.00 0.00 C ATOM 0 H VAL A 29 -4.871 -4.098 7.112 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.818 -2.746 9.201 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.574 -2.502 8.719 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -6.104 -0.235 9.425 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.736 -1.388 10.730 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.415 -0.671 9.777 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.344 -0.728 7.207 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.799 -1.387 7.796 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.840 -2.369 6.739 1.00 0.00 H new ATOM 212 N GLU A 30 -6.210 -4.890 9.740 1.00 0.00 N ATOM 213 CA GLU A 30 -7.080 -5.870 10.410 1.00 0.00 C ATOM 214 C GLU A 30 -6.210 -6.970 11.030 1.00 0.00 C ATOM 215 O GLU A 30 -6.150 -7.080 12.250 1.00 0.00 O ATOM 216 CB GLU A 30 -8.050 -6.290 9.310 1.00 0.00 C ATOM 217 CG GLU A 30 -9.410 -6.670 9.810 1.00 0.00 C ATOM 218 CD GLU A 30 -9.490 -7.780 10.870 1.00 0.00 C ATOM 219 OE1 GLU A 30 -8.960 -8.880 10.590 1.00 0.00 O ATOM 220 OE2 GLU A 30 -10.130 -7.520 11.920 1.00 0.00 O ATOM 0 H GLU A 30 -6.524 -4.719 8.785 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.657 -5.509 11.262 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.152 -5.472 8.597 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.625 -7.134 8.767 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -9.879 -5.777 10.222 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.010 -6.978 8.954 1.00 0.00 H new ATOM 221 N GLY A 31 -5.470 -7.700 10.200 1.00 0.00 N ATOM 222 CA GLY A 31 -4.570 -8.790 10.590 1.00 0.00 C ATOM 223 C GLY A 31 -3.150 -8.300 10.920 1.00 0.00 C ATOM 224 O GLY A 31 -2.200 -8.730 10.270 1.00 0.00 O ATOM 0 H GLY A 31 -5.479 -7.544 9.192 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.983 -9.304 11.458 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -4.519 -9.520 9.782 1.00 0.00 H new ATOM 225 N GLN A 32 -3.020 -7.460 11.950 1.00 0.00 N ATOM 226 CA GLN A 32 -1.760 -6.880 12.450 1.00 0.00 C ATOM 227 C GLN A 32 -1.180 -5.930 11.380 1.00 0.00 C ATOM 228 O GLN A 32 -0.360 -6.330 10.570 1.00 0.00 O ATOM 229 CB GLN A 32 -0.740 -7.910 12.930 1.00 0.00 C ATOM 230 CG GLN A 32 0.390 -7.210 13.690 1.00 0.00 C ATOM 231 CD GLN A 32 1.800 -7.400 13.120 1.00 0.00 C ATOM 232 OE1 GLN A 32 2.810 -7.250 13.810 1.00 0.00 O ATOM 233 NE2 GLN A 32 1.920 -7.520 11.810 1.00 0.00 N ATOM 0 H GLN A 32 -3.828 -7.147 12.488 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.997 -6.313 13.350 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.225 -8.642 13.576 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.334 -8.456 12.079 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.173 -6.142 13.722 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.384 -7.567 14.720 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.089 -7.645 11.231 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.843 -7.488 11.377 1.00 0.00 H new ATOM 234 N HIS A 33 -1.630 -4.680 11.390 1.00 0.00 N ATOM 235 CA HIS A 33 -1.150 -3.610 10.500 1.00 0.00 C ATOM 236 C HIS A 33 0.350 -3.460 10.260 1.00 0.00 C ATOM 237 O HIS A 33 0.730 -2.880 9.240 1.00 0.00 O ATOM 238 CB HIS A 33 -1.710 -2.280 11.000 1.00 0.00 C ATOM 239 CG HIS A 33 -1.190 -1.850 12.370 1.00 0.00 C ATOM 240 ND1 HIS A 33 0.000 -1.370 12.750 1.00 0.00 N ATOM 241 CD2 HIS A 33 -1.930 -2.060 13.430 1.00 0.00 C ATOM 242 CE1 HIS A 33 -0.020 -1.310 14.080 1.00 0.00 C ATOM 243 NE2 HIS A 33 -1.210 -1.730 14.510 1.00 0.00 N ATOM 0 H HIS A 33 -2.358 -4.367 12.032 1.00 0.00 H new ATOM 0 HA HIS A 33 -1.517 -3.916 9.520 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.470 -1.503 10.274 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -2.797 -2.351 11.044 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.943 -2.434 13.433 1.00 0.00 H new ATOM 0 HE1 HIS A 33 0.794 -0.976 14.707 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -1.515 -1.789 15.481 1.00 0.00 H new ATOM 244 N ASN A 34 1.160 -3.780 11.270 1.00 0.00 N ATOM 245 CA ASN A 34 2.630 -3.720 11.200 1.00 0.00 C ATOM 246 C ASN A 34 3.080 -4.450 9.920 1.00 0.00 C ATOM 247 O ASN A 34 3.080 -5.670 9.880 1.00 0.00 O ATOM 248 CB ASN A 34 3.330 -4.150 12.480 1.00 0.00 C ATOM 249 CG ASN A 34 4.830 -4.450 12.380 1.00 0.00 C ATOM 250 OD1 ASN A 34 5.560 -3.940 11.540 1.00 0.00 O ATOM 251 ND2 ASN A 34 5.240 -5.460 13.130 1.00 0.00 N ATOM 0 H ASN A 34 0.813 -4.094 12.176 1.00 0.00 H new ATOM 0 HA ASN A 34 2.950 -2.681 11.124 1.00 0.00 H new ATOM 0 HB2 ASN A 34 3.189 -3.366 13.224 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.830 -5.042 12.858 1.00 0.00 H new ATOM 0 HD21 ASN A 34 6.183 -5.831 13.015 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.613 -5.868 13.823 1.00 0.00 H new ATOM 252 N TYR A 35 3.770 -3.700 9.060 1.00 0.00 N ATOM 253 CA TYR A 35 3.970 -4.270 7.730 1.00 0.00 C ATOM 254 C TYR A 35 5.490 -4.330 7.450 1.00 0.00 C ATOM 255 O TYR A 35 5.910 -4.290 6.300 1.00 0.00 O ATOM 256 CB TYR A 35 3.230 -3.440 6.690 1.00 0.00 C ATOM 257 CG TYR A 35 2.290 -4.240 5.820 1.00 0.00 C ATOM 258 CD1 TYR A 35 1.470 -5.320 6.190 1.00 0.00 C ATOM 259 CD2 TYR A 35 2.140 -3.560 4.620 1.00 0.00 C ATOM 260 CE1 TYR A 35 0.500 -5.730 5.270 1.00 0.00 C ATOM 261 CE2 TYR A 35 1.290 -4.060 3.630 1.00 0.00 C ATOM 262 CZ TYR A 35 0.490 -5.170 3.980 1.00 0.00 C ATOM 263 OH TYR A 35 -0.140 -5.860 3.010 1.00 0.00 O ATOM 0 H TYR A 35 4.168 -2.778 9.235 1.00 0.00 H new ATOM 0 HA TYR A 35 3.565 -5.280 7.678 1.00 0.00 H new ATOM 0 HB2 TYR A 35 2.663 -2.661 7.199 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.960 -2.939 6.054 1.00 0.00 H new ATOM 0 HD1 TYR A 35 1.584 -5.812 7.144 1.00 0.00 H new ATOM 0 HD2 TYR A 35 2.682 -2.641 4.451 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.235 -6.471 5.548 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.247 -3.619 2.645 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.568 -5.234 2.389 1.00 0.00 H new ATOM 264 N LEU A 36 6.290 -4.410 8.510 1.00 0.00 N ATOM 265 CA LEU A 36 7.760 -4.370 8.510 1.00 0.00 C ATOM 266 C LEU A 36 8.490 -4.250 7.150 1.00 0.00 C ATOM 267 O LEU A 36 8.720 -5.240 6.470 1.00 0.00 O ATOM 268 CB LEU A 36 8.520 -5.410 9.350 1.00 0.00 C ATOM 269 CG LEU A 36 7.900 -6.800 9.240 1.00 0.00 C ATOM 270 CD1 LEU A 36 8.960 -7.890 9.440 1.00 0.00 C ATOM 271 CD2 LEU A 36 6.760 -6.960 10.250 1.00 0.00 C ATOM 0 H LEU A 36 5.912 -4.511 9.452 1.00 0.00 H new ATOM 0 HA LEU A 36 7.812 -3.408 9.020 1.00 0.00 H new ATOM 0 HB2 LEU A 36 9.559 -5.450 9.023 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.526 -5.098 10.394 1.00 0.00 H new ATOM 0 HG LEU A 36 7.489 -6.911 8.237 1.00 0.00 H new ATOM 0 HD11 LEU A 36 8.493 -8.871 9.357 1.00 0.00 H new ATOM 0 HD12 LEU A 36 9.733 -7.790 8.678 1.00 0.00 H new ATOM 0 HD13 LEU A 36 9.409 -7.784 10.428 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.329 -7.957 10.158 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.147 -6.824 11.260 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.991 -6.213 10.052 1.00 0.00 H new ATOM 272 N CYS A 37 8.960 -3.050 6.830 1.00 0.00 N ATOM 273 CA CYS A 37 9.560 -2.740 5.520 1.00 0.00 C ATOM 274 C CYS A 37 10.860 -3.410 5.090 1.00 0.00 C ATOM 275 O CYS A 37 11.930 -3.050 5.560 1.00 0.00 O ATOM 276 CB CYS A 37 9.670 -1.210 5.460 1.00 0.00 C ATOM 277 SG CYS A 37 10.210 -0.540 3.840 1.00 0.00 S ATOM 0 H CYS A 37 8.940 -2.255 7.469 1.00 0.00 H new ATOM 0 HA CYS A 37 8.891 -3.189 4.786 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.700 -0.780 5.710 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.372 -0.880 6.226 1.00 0.00 H new ATOM 0 HG CYS A 37 10.255 -1.501 2.966 1.00 0.00 H new ATOM 314 N CYS A 43 13.300 0.770 0.870 1.00 0.00 N ATOM 315 CA CYS A 43 12.010 1.300 0.400 1.00 0.00 C ATOM 316 C CYS A 43 12.010 2.190 -0.860 1.00 0.00 C ATOM 317 O CYS A 43 12.580 3.280 -0.900 1.00 0.00 O ATOM 318 CB CYS A 43 11.290 1.760 1.610 1.00 0.00 C ATOM 319 SG CYS A 43 9.840 2.900 1.580 1.00 0.00 S ATOM 0 HA CYS A 43 11.427 0.512 -0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 43 10.958 0.860 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 43 12.037 2.235 2.246 1.00 0.00 H new ATOM 0 HG CYS A 43 9.931 3.744 2.564 1.00 0.00 H new ATOM 320 N ILE A 44 11.730 1.420 -1.910 1.00 0.00 N ATOM 321 CA ILE A 44 11.620 1.840 -3.310 1.00 0.00 C ATOM 322 C ILE A 44 10.110 1.850 -3.680 1.00 0.00 C ATOM 323 O ILE A 44 9.650 2.860 -4.200 1.00 0.00 O ATOM 324 CB ILE A 44 12.570 1.100 -4.210 1.00 0.00 C ATOM 325 CG1 ILE A 44 13.950 1.540 -3.710 1.00 0.00 C ATOM 326 CG2 ILE A 44 12.270 1.430 -5.660 1.00 0.00 C ATOM 327 CD1 ILE A 44 14.610 2.780 -4.320 1.00 0.00 C ATOM 0 H ILE A 44 11.563 0.420 -1.800 1.00 0.00 H new ATOM 0 HA ILE A 44 11.969 2.861 -3.467 1.00 0.00 H new ATOM 0 HB ILE A 44 12.493 0.013 -4.176 1.00 0.00 H new ATOM 0 HG12 ILE A 44 13.871 1.707 -2.636 1.00 0.00 H new ATOM 0 HG13 ILE A 44 14.632 0.702 -3.853 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.962 0.890 -6.307 1.00 0.00 H new ATOM 0 HG22 ILE A 44 11.248 1.135 -5.896 1.00 0.00 H new ATOM 0 HG23 ILE A 44 12.384 2.502 -5.820 1.00 0.00 H new ATOM 0 HD11 ILE A 44 15.579 2.945 -3.850 1.00 0.00 H new ATOM 0 HD12 ILE A 44 14.747 2.630 -5.391 1.00 0.00 H new ATOM 0 HD13 ILE A 44 13.974 3.649 -4.154 1.00 0.00 H new ATOM 328 N ILE A 45 9.660 0.630 -3.940 1.00 0.00 N ATOM 329 CA ILE A 45 8.290 0.210 -4.290 1.00 0.00 C ATOM 330 C ILE A 45 7.960 0.340 -5.790 1.00 0.00 C ATOM 331 O ILE A 45 7.930 -0.670 -6.490 1.00 0.00 O ATOM 332 CB ILE A 45 7.210 0.660 -3.270 1.00 0.00 C ATOM 333 CG1 ILE A 45 5.960 -0.150 -3.120 1.00 0.00 C ATOM 334 CG2 ILE A 45 6.930 2.180 -3.280 1.00 0.00 C ATOM 335 CD1 ILE A 45 6.330 -1.510 -2.510 1.00 0.00 C ATOM 0 H ILE A 45 10.293 -0.169 -3.912 1.00 0.00 H new ATOM 0 HA ILE A 45 8.259 -0.872 -4.161 1.00 0.00 H new ATOM 0 HB ILE A 45 7.734 0.410 -2.348 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.246 0.370 -2.481 1.00 0.00 H new ATOM 0 HG13 ILE A 45 5.479 -0.288 -4.089 1.00 0.00 H new ATOM 0 HG21 ILE A 45 6.164 2.414 -2.540 1.00 0.00 H new ATOM 0 HG22 ILE A 45 7.845 2.720 -3.038 1.00 0.00 H new ATOM 0 HG23 ILE A 45 6.583 2.479 -4.269 1.00 0.00 H new ATOM 0 HD11 ILE A 45 5.430 -2.114 -2.394 1.00 0.00 H new ATOM 0 HD12 ILE A 45 7.030 -2.025 -3.168 1.00 0.00 H new ATOM 0 HD13 ILE A 45 6.793 -1.358 -1.535 1.00 0.00 H new ATOM 336 N ASP A 46 8.140 1.580 -6.190 1.00 0.00 N ATOM 337 CA ASP A 46 8.040 2.230 -7.530 1.00 0.00 C ATOM 338 C ASP A 46 7.010 1.560 -8.460 1.00 0.00 C ATOM 339 O ASP A 46 6.430 0.500 -8.220 1.00 0.00 O ATOM 340 CB ASP A 46 9.360 2.700 -8.070 1.00 0.00 C ATOM 341 CG ASP A 46 10.440 1.660 -8.420 1.00 0.00 C ATOM 342 OD1 ASP A 46 10.310 0.510 -7.950 1.00 0.00 O ATOM 343 OD2 ASP A 46 11.300 2.000 -9.260 1.00 0.00 O ATOM 0 H ASP A 46 8.400 2.280 -5.495 1.00 0.00 H new ATOM 0 HA ASP A 46 7.557 3.200 -7.416 1.00 0.00 H new ATOM 0 HB2 ASP A 46 9.159 3.280 -8.971 1.00 0.00 H new ATOM 0 HB3 ASP A 46 9.789 3.385 -7.339 1.00 0.00 H new ATOM 344 N LYS A 47 7.050 2.070 -9.680 1.00 0.00 N ATOM 345 CA LYS A 47 6.190 1.780 -10.840 1.00 0.00 C ATOM 346 C LYS A 47 6.280 0.320 -11.300 1.00 0.00 C ATOM 347 O LYS A 47 5.310 -0.240 -11.800 1.00 0.00 O ATOM 348 CB LYS A 47 6.660 2.660 -12.000 1.00 0.00 C ATOM 349 CG LYS A 47 6.280 4.140 -11.870 1.00 0.00 C ATOM 350 CD LYS A 47 7.400 4.960 -11.230 1.00 0.00 C ATOM 351 CE LYS A 47 7.050 6.440 -11.160 1.00 0.00 C ATOM 352 NZ LYS A 47 7.050 7.040 -12.510 1.00 0.00 N ATOM 0 H LYS A 47 7.753 2.769 -9.917 1.00 0.00 H new ATOM 0 HA LYS A 47 5.159 1.976 -10.546 1.00 0.00 H new ATOM 0 HB2 LYS A 47 7.744 2.582 -12.082 1.00 0.00 H new ATOM 0 HB3 LYS A 47 6.241 2.271 -12.928 1.00 0.00 H new ATOM 0 HG2 LYS A 47 6.051 4.544 -12.856 1.00 0.00 H new ATOM 0 HG3 LYS A 47 5.374 4.231 -11.270 1.00 0.00 H new ATOM 0 HD2 LYS A 47 7.596 4.585 -10.225 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.318 4.831 -11.803 1.00 0.00 H new ATOM 0 HE2 LYS A 47 6.070 6.566 -10.701 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.768 6.959 -10.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.978 8.074 -12.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.933 6.791 -13.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.239 6.677 -13.051 1.00 0.00 H new ATOM 353 N ILE A 48 7.370 -0.300 -10.840 1.00 0.00 N ATOM 354 CA ILE A 48 7.780 -1.700 -11.090 1.00 0.00 C ATOM 355 C ILE A 48 6.730 -2.640 -10.450 1.00 0.00 C ATOM 356 O ILE A 48 6.570 -3.800 -10.820 1.00 0.00 O ATOM 357 CB ILE A 48 9.090 -1.900 -10.390 1.00 0.00 C ATOM 358 CG1 ILE A 48 10.300 -1.040 -10.740 1.00 0.00 C ATOM 359 CG2 ILE A 48 9.680 -3.290 -10.090 1.00 0.00 C ATOM 360 CD1 ILE A 48 10.970 -1.180 -12.140 1.00 0.00 C ATOM 0 H ILE A 48 8.039 0.187 -10.243 1.00 0.00 H new ATOM 0 HA ILE A 48 7.863 -1.909 -12.157 1.00 0.00 H new ATOM 0 HB ILE A 48 8.559 -1.539 -9.509 1.00 0.00 H new ATOM 0 HG12 ILE A 48 10.003 0.002 -10.625 1.00 0.00 H new ATOM 0 HG13 ILE A 48 11.067 -1.237 -9.991 1.00 0.00 H new ATOM 0 HG21 ILE A 48 10.635 -3.177 -9.577 1.00 0.00 H new ATOM 0 HG22 ILE A 48 8.991 -3.849 -9.456 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.832 -3.830 -11.024 1.00 0.00 H new ATOM 0 HD11 ILE A 48 11.813 -0.492 -12.210 1.00 0.00 H new ATOM 0 HD12 ILE A 48 11.324 -2.202 -12.274 1.00 0.00 H new ATOM 0 HD13 ILE A 48 10.243 -0.943 -12.917 1.00 0.00 H new ATOM 361 N ARG A 49 6.290 -2.110 -9.320 1.00 0.00 N ATOM 362 CA ARG A 49 5.370 -2.670 -8.300 1.00 0.00 C ATOM 363 C ARG A 49 6.060 -3.830 -7.580 1.00 0.00 C ATOM 364 O ARG A 49 5.620 -4.980 -7.610 1.00 0.00 O ATOM 365 CB ARG A 49 4.020 -3.040 -8.910 1.00 0.00 C ATOM 366 CG ARG A 49 2.930 -3.000 -7.830 1.00 0.00 C ATOM 367 CD ARG A 49 1.570 -3.400 -8.420 1.00 0.00 C ATOM 368 NE ARG A 49 1.240 -4.800 -8.080 1.00 0.00 N ATOM 369 CZ ARG A 49 0.020 -5.250 -7.770 1.00 0.00 C ATOM 370 NH1 ARG A 49 -1.050 -4.460 -7.730 1.00 0.00 N ATOM 371 NH2 ARG A 49 -0.140 -6.540 -7.490 1.00 0.00 N ATOM 0 H ARG A 49 6.593 -1.174 -9.051 1.00 0.00 H new ATOM 0 HA ARG A 49 5.142 -1.912 -7.550 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.773 -2.347 -9.714 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.071 -4.036 -9.351 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.192 -3.676 -7.016 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.868 -1.998 -7.405 1.00 0.00 H new ATOM 0 HD2 ARG A 49 0.794 -2.736 -8.039 1.00 0.00 H new ATOM 0 HD3 ARG A 49 1.589 -3.279 -9.503 1.00 0.00 H new ATOM 0 HE ARG A 49 2.004 -5.476 -8.082 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -0.958 -3.466 -7.941 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -1.962 -4.848 -7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.662 -7.170 -7.514 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -1.064 -6.899 -7.252 1.00 0.00 H new ATOM 372 N ARG A 50 7.060 -3.450 -6.800 1.00 0.00 N ATOM 373 CA ARG A 50 7.910 -4.370 -6.030 1.00 0.00 C ATOM 374 C ARG A 50 7.190 -5.370 -5.130 1.00 0.00 C ATOM 375 O ARG A 50 7.540 -6.550 -5.160 1.00 0.00 O ATOM 376 CB ARG A 50 8.920 -3.550 -5.230 1.00 0.00 C ATOM 377 CG ARG A 50 10.180 -3.250 -6.050 1.00 0.00 C ATOM 378 CD ARG A 50 11.230 -2.500 -5.220 1.00 0.00 C ATOM 379 NE ARG A 50 11.530 -3.250 -3.990 1.00 0.00 N ATOM 380 CZ ARG A 50 12.590 -3.100 -3.180 1.00 0.00 C ATOM 381 NH1 ARG A 50 13.620 -2.310 -3.490 1.00 0.00 N ATOM 382 NH2 ARG A 50 12.690 -3.850 -2.080 1.00 0.00 N ATOM 0 H ARG A 50 7.316 -2.471 -6.676 1.00 0.00 H new ATOM 0 HA ARG A 50 8.397 -5.006 -6.769 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.460 -2.614 -4.913 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.195 -4.092 -4.325 1.00 0.00 H new ATOM 0 HG2 ARG A 50 10.606 -4.183 -6.418 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.913 -2.655 -6.923 1.00 0.00 H new ATOM 0 HD2 ARG A 50 12.140 -2.366 -5.805 1.00 0.00 H new ATOM 0 HD3 ARG A 50 10.863 -1.505 -4.968 1.00 0.00 H new ATOM 0 HE ARG A 50 10.855 -3.966 -3.722 1.00 0.00 H new ATOM 0 HH11 ARG A 50 13.620 -1.793 -4.370 1.00 0.00 H new ATOM 0 HH12 ARG A 50 14.407 -2.223 -2.847 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.964 -4.532 -1.860 1.00 0.00 H new ATOM 0 HH22 ARG A 50 13.493 -3.741 -1.460 1.00 0.00 H new ATOM 383 N LYS A 51 6.300 -4.870 -4.280 1.00 0.00 N ATOM 384 CA LYS A 51 5.460 -5.650 -3.330 1.00 0.00 C ATOM 385 C LYS A 51 6.270 -6.230 -2.150 1.00 0.00 C ATOM 386 O LYS A 51 5.860 -6.080 -1.000 1.00 0.00 O ATOM 387 CB LYS A 51 4.500 -6.640 -3.940 1.00 0.00 C ATOM 388 CG LYS A 51 3.490 -5.830 -4.750 1.00 0.00 C ATOM 389 CD LYS A 51 2.520 -6.760 -5.480 1.00 0.00 C ATOM 390 CE LYS A 51 3.250 -7.500 -6.600 1.00 0.00 C ATOM 391 NZ LYS A 51 3.360 -6.660 -7.800 1.00 0.00 N ATOM 0 H LYS A 51 6.124 -3.867 -4.218 1.00 0.00 H new ATOM 0 HA LYS A 51 4.790 -4.896 -2.917 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.028 -7.349 -4.578 1.00 0.00 H new ATOM 0 HB3 LYS A 51 3.999 -7.220 -3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.936 -5.163 -4.089 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.013 -5.202 -5.471 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.092 -7.476 -4.778 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.692 -6.184 -5.893 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.245 -7.789 -6.262 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.716 -8.419 -6.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.065 -7.069 -8.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.437 -6.614 -8.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 3.656 -5.701 -7.527 1.00 0.00 H new ATOM 392 N ASN A 52 7.380 -6.860 -2.480 1.00 0.00 N ATOM 393 CA ASN A 52 8.390 -7.500 -1.590 1.00 0.00 C ATOM 394 C ASN A 52 8.640 -6.690 -0.310 1.00 0.00 C ATOM 395 O ASN A 52 8.990 -7.240 0.730 1.00 0.00 O ATOM 396 CB ASN A 52 9.660 -7.690 -2.430 1.00 0.00 C ATOM 397 CG ASN A 52 10.400 -6.420 -2.850 1.00 0.00 C ATOM 398 OD1 ASN A 52 9.860 -5.320 -2.970 1.00 0.00 O ATOM 399 ND2 ASN A 52 11.710 -6.510 -3.020 1.00 0.00 N ATOM 0 H ASN A 52 7.643 -6.958 -3.461 1.00 0.00 H new ATOM 0 HA ASN A 52 8.028 -8.463 -1.231 1.00 0.00 H new ATOM 0 HB2 ASN A 52 10.351 -8.316 -1.866 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.393 -8.242 -3.331 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.253 -5.677 -3.246 1.00 0.00 H new ATOM 0 HD22 ASN A 52 12.176 -7.412 -2.925 1.00 0.00 H new ATOM 400 N CYS A 53 8.610 -5.380 -0.490 1.00 0.00 N ATOM 401 CA CYS A 53 8.810 -4.340 0.520 1.00 0.00 C ATOM 402 C CYS A 53 7.420 -3.760 0.830 1.00 0.00 C ATOM 403 O CYS A 53 6.890 -2.930 0.090 1.00 0.00 O ATOM 404 CB CYS A 53 9.970 -3.490 0.070 1.00 0.00 C ATOM 405 SG CYS A 53 10.560 -2.030 1.020 1.00 0.00 S ATOM 0 H CYS A 53 8.433 -4.981 -1.412 1.00 0.00 H new ATOM 0 HA CYS A 53 9.152 -4.631 1.513 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.824 -4.159 -0.033 1.00 0.00 H new ATOM 0 HB3 CYS A 53 9.723 -3.131 -0.929 1.00 0.00 H new ATOM 0 HG CYS A 53 10.009 -0.952 0.546 1.00 0.00 H new ATOM 406 N PRO A 54 6.870 -4.190 1.970 1.00 0.00 N ATOM 407 CA PRO A 54 5.470 -4.010 2.400 1.00 0.00 C ATOM 408 C PRO A 54 5.040 -2.690 3.050 1.00 0.00 C ATOM 409 O PRO A 54 4.310 -1.930 2.410 1.00 0.00 O ATOM 410 CB PRO A 54 5.250 -5.200 3.330 1.00 0.00 C ATOM 411 CG PRO A 54 6.570 -5.960 3.410 1.00 0.00 C ATOM 412 CD PRO A 54 7.600 -4.900 3.020 1.00 0.00 C ATOM 0 HA PRO A 54 4.842 -3.961 1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.940 -4.863 4.319 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.458 -5.844 2.949 1.00 0.00 H new ATOM 0 HG2 PRO A 54 6.751 -6.350 4.412 1.00 0.00 H new ATOM 0 HG3 PRO A 54 6.588 -6.811 2.729 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.862 -4.250 3.855 1.00 0.00 H new ATOM 0 HD3 PRO A 54 8.528 -5.339 2.655 1.00 0.00 H new ATOM 413 N ALA A 55 5.640 -2.300 4.180 1.00 0.00 N ATOM 414 CA ALA A 55 5.280 -1.110 4.970 1.00 0.00 C ATOM 415 C ALA A 55 5.420 0.220 4.180 1.00 0.00 C ATOM 416 O ALA A 55 4.450 0.960 4.060 1.00 0.00 O ATOM 417 CB ALA A 55 5.970 -1.030 6.310 1.00 0.00 C ATOM 0 H ALA A 55 6.417 -2.820 4.587 1.00 0.00 H new ATOM 0 HA ALA A 55 4.219 -1.246 5.181 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.652 -0.126 6.830 1.00 0.00 H new ATOM 0 HB2 ALA A 55 5.707 -1.903 6.907 1.00 0.00 H new ATOM 0 HB3 ALA A 55 7.050 -1.003 6.162 1.00 0.00 H new ATOM 418 N CYS A 56 6.310 -0.010 3.230 1.00 0.00 N ATOM 419 CA CYS A 56 6.920 0.760 2.130 1.00 0.00 C ATOM 420 C CYS A 56 5.720 1.530 1.510 1.00 0.00 C ATOM 421 O CYS A 56 5.430 2.680 1.840 1.00 0.00 O ATOM 422 CB CYS A 56 7.570 -0.190 1.230 1.00 0.00 C ATOM 423 SG CYS A 56 8.560 0.330 -0.240 1.00 0.00 S ATOM 0 H CYS A 56 6.712 -0.947 3.204 1.00 0.00 H new ATOM 0 HA CYS A 56 7.697 1.470 2.412 1.00 0.00 H new ATOM 0 HB2 CYS A 56 8.230 -0.799 1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 56 6.786 -0.849 0.857 1.00 0.00 H new ATOM 0 HG CYS A 56 9.227 1.408 0.046 1.00 0.00 H new ATOM 424 N ARG A 57 4.840 0.660 1.040 1.00 0.00 N ATOM 425 CA ARG A 57 3.650 0.980 0.260 1.00 0.00 C ATOM 426 C ARG A 57 2.480 1.540 1.090 1.00 0.00 C ATOM 427 O ARG A 57 2.130 2.710 0.940 1.00 0.00 O ATOM 428 CB ARG A 57 3.360 -0.330 -0.430 1.00 0.00 C ATOM 429 CG ARG A 57 2.360 -0.350 -1.600 1.00 0.00 C ATOM 430 CD ARG A 57 2.530 -1.710 -2.290 1.00 0.00 C ATOM 431 NE ARG A 57 1.660 -1.880 -3.460 1.00 0.00 N ATOM 432 CZ ARG A 57 1.230 -3.050 -3.950 1.00 0.00 C ATOM 433 NH1 ARG A 57 1.150 -4.150 -3.190 1.00 0.00 N ATOM 434 NH2 ARG A 57 0.550 -3.080 -5.100 1.00 0.00 N ATOM 0 H ARG A 57 4.940 -0.342 1.200 1.00 0.00 H new ATOM 0 HA ARG A 57 3.804 1.802 -0.440 1.00 0.00 H new ATOM 0 HB2 ARG A 57 4.307 -0.725 -0.799 1.00 0.00 H new ATOM 0 HB3 ARG A 57 2.997 -1.027 0.325 1.00 0.00 H new ATOM 0 HG2 ARG A 57 1.339 -0.221 -1.241 1.00 0.00 H new ATOM 0 HG3 ARG A 57 2.559 0.466 -2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 57 3.569 -1.826 -2.599 1.00 0.00 H new ATOM 0 HD3 ARG A 57 2.321 -2.503 -1.572 1.00 0.00 H new ATOM 0 HE ARG A 57 1.357 -1.034 -3.942 1.00 0.00 H new ATOM 0 HH11 ARG A 57 1.421 -4.112 -2.207 1.00 0.00 H new ATOM 0 HH12 ARG A 57 0.818 -5.026 -3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 57 0.359 -2.213 -5.603 1.00 0.00 H new ATOM 0 HH22 ARG A 57 0.222 -3.970 -5.475 1.00 0.00 H new ATOM 435 N TYR A 58 2.170 0.810 2.150 1.00 0.00 N ATOM 436 CA TYR A 58 1.070 1.070 3.100 1.00 0.00 C ATOM 437 C TYR A 58 1.230 2.490 3.690 1.00 0.00 C ATOM 438 O TYR A 58 0.360 3.320 3.490 1.00 0.00 O ATOM 439 CB TYR A 58 1.090 -0.020 4.150 1.00 0.00 C ATOM 440 CG TYR A 58 0.050 0.010 5.260 1.00 0.00 C ATOM 441 CD1 TYR A 58 -0.370 1.180 5.920 1.00 0.00 C ATOM 442 CD2 TYR A 58 -0.320 -1.260 5.680 1.00 0.00 C ATOM 443 CE1 TYR A 58 -1.180 1.050 7.050 1.00 0.00 C ATOM 444 CE2 TYR A 58 -1.250 -1.380 6.730 1.00 0.00 C ATOM 445 CZ TYR A 58 -1.600 -0.230 7.440 1.00 0.00 C ATOM 446 OH TYR A 58 -2.250 -0.340 8.620 1.00 0.00 O ATOM 0 H TYR A 58 2.700 -0.027 2.394 1.00 0.00 H new ATOM 0 HA TYR A 58 0.096 1.045 2.612 1.00 0.00 H new ATOM 0 HB2 TYR A 58 0.995 -0.976 3.635 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.074 -0.008 4.619 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -0.073 2.154 5.561 1.00 0.00 H new ATOM 0 HD2 TYR A 58 0.097 -2.139 5.211 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.478 1.921 7.615 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -1.682 -2.338 6.980 1.00 0.00 H new ATOM 0 HH TYR A 58 -2.739 0.489 8.802 1.00 0.00 H new ATOM 447 N ARG A 59 2.450 2.810 4.120 1.00 0.00 N ATOM 448 CA ARG A 59 2.770 4.100 4.730 1.00 0.00 C ATOM 449 C ARG A 59 2.440 5.290 3.820 1.00 0.00 C ATOM 450 O ARG A 59 1.500 6.030 4.100 1.00 0.00 O ATOM 451 CB ARG A 59 4.270 4.220 5.050 1.00 0.00 C ATOM 452 CG ARG A 59 4.880 3.320 6.120 1.00 0.00 C ATOM 453 CD ARG A 59 6.270 3.900 6.220 1.00 0.00 C ATOM 454 NE ARG A 59 7.220 3.300 5.250 1.00 0.00 N ATOM 455 CZ ARG A 59 8.360 2.660 5.550 1.00 0.00 C ATOM 456 NH1 ARG A 59 8.760 2.430 6.800 1.00 0.00 N ATOM 457 NH2 ARG A 59 9.170 2.260 4.570 1.00 0.00 N ATOM 0 H ARG A 59 3.248 2.178 4.055 1.00 0.00 H new ATOM 0 HA ARG A 59 2.161 4.132 5.633 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.817 4.045 4.124 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.461 5.252 5.343 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.340 3.377 7.065 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.890 2.272 5.821 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.221 4.976 6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 59 6.648 3.750 7.231 1.00 0.00 H new ATOM 0 HE ARG A 59 6.983 3.382 4.261 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.189 2.746 7.584 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.637 1.938 6.973 1.00 0.00 H new ATOM 0 HH21 ARG A 59 8.922 2.441 3.597 1.00 0.00 H new ATOM 0 HH22 ARG A 59 10.038 1.773 4.793 1.00 0.00 H new ATOM 458 N LYS A 60 2.870 5.170 2.570 1.00 0.00 N ATOM 459 CA LYS A 60 2.620 6.250 1.610 1.00 0.00 C ATOM 460 C LYS A 60 1.220 6.310 1.050 1.00 0.00 C ATOM 461 O LYS A 60 0.770 7.390 0.680 1.00 0.00 O ATOM 462 CB LYS A 60 3.660 6.170 0.470 1.00 0.00 C ATOM 463 CG LYS A 60 5.070 6.540 0.940 1.00 0.00 C ATOM 464 CD LYS A 60 6.160 6.180 -0.080 1.00 0.00 C ATOM 465 CE LYS A 60 6.030 6.840 -1.450 1.00 0.00 C ATOM 466 NZ LYS A 60 6.080 8.310 -1.360 1.00 0.00 N ATOM 0 H LYS A 60 3.377 4.366 2.201 1.00 0.00 H new ATOM 0 HA LYS A 60 2.724 7.178 2.173 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.670 5.160 0.061 1.00 0.00 H new ATOM 0 HB3 LYS A 60 3.362 6.838 -0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 60 5.110 7.610 1.142 1.00 0.00 H new ATOM 0 HG3 LYS A 60 5.278 6.030 1.880 1.00 0.00 H new ATOM 0 HD2 LYS A 60 7.129 6.448 0.341 1.00 0.00 H new ATOM 0 HD3 LYS A 60 6.160 5.099 -0.217 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.832 6.489 -2.099 1.00 0.00 H new ATOM 0 HE3 LYS A 60 5.090 6.536 -1.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 5.988 8.719 -2.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.300 8.648 -0.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 6.987 8.602 -0.944 1.00 0.00 H new ATOM 467 N CYS A 61 0.450 5.240 1.250 1.00 0.00 N ATOM 468 CA CYS A 61 -0.980 5.240 0.920 1.00 0.00 C ATOM 469 C CYS A 61 -1.710 6.150 1.900 1.00 0.00 C ATOM 470 O CYS A 61 -2.300 7.130 1.460 1.00 0.00 O ATOM 471 CB CYS A 61 -1.510 3.810 1.060 1.00 0.00 C ATOM 472 SG CYS A 61 -0.880 2.540 -0.100 1.00 0.00 S ATOM 0 H CYS A 61 0.790 4.361 1.639 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.138 5.597 -0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -1.295 3.472 2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -2.595 3.845 0.959 1.00 0.00 H new ATOM 0 HG CYS A 61 0.403 2.406 0.059 1.00 0.00 H new ATOM 473 N LEU A 62 -1.250 6.100 3.140 1.00 0.00 N ATOM 474 CA LEU A 62 -1.840 6.870 4.270 1.00 0.00 C ATOM 475 C LEU A 62 -1.640 8.390 4.040 1.00 0.00 C ATOM 476 O LEU A 62 -2.580 9.160 3.900 1.00 0.00 O ATOM 477 CB LEU A 62 -1.300 6.510 5.620 1.00 0.00 C ATOM 478 CG LEU A 62 -1.240 5.000 5.780 1.00 0.00 C ATOM 479 CD1 LEU A 62 -0.440 4.740 7.040 1.00 0.00 C ATOM 480 CD2 LEU A 62 -2.650 4.400 5.830 1.00 0.00 C ATOM 0 H LEU A 62 -0.452 5.526 3.413 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.897 6.604 4.277 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.304 6.935 5.746 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.931 6.940 6.398 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.757 4.518 4.930 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.363 3.666 7.207 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.559 5.162 6.930 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.939 5.205 7.890 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.581 3.318 5.945 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -3.195 4.821 6.675 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.178 4.634 4.905 1.00 0.00 H new ATOM 481 N GLN A 63 -0.400 8.590 3.610 1.00 0.00 N ATOM 482 CA GLN A 63 0.390 9.810 3.360 1.00 0.00 C ATOM 483 C GLN A 63 -0.050 10.500 2.050 1.00 0.00 C ATOM 484 O GLN A 63 0.230 11.670 1.800 1.00 0.00 O ATOM 485 CB GLN A 63 1.800 9.410 3.660 1.00 0.00 C ATOM 486 CG GLN A 63 1.980 9.080 5.130 1.00 0.00 C ATOM 487 CD GLN A 63 3.260 8.310 5.510 1.00 0.00 C ATOM 488 OE1 GLN A 63 3.230 7.200 6.030 1.00 0.00 O ATOM 489 NE2 GLN A 63 4.420 8.960 5.430 1.00 0.00 N ATOM 0 H GLN A 63 0.171 7.773 3.392 1.00 0.00 H new ATOM 0 HA GLN A 63 0.227 10.677 4.000 1.00 0.00 H new ATOM 0 HB2 GLN A 63 2.071 8.545 3.055 1.00 0.00 H new ATOM 0 HB3 GLN A 63 2.476 10.218 3.381 1.00 0.00 H new ATOM 0 HG2 GLN A 63 1.963 10.013 5.694 1.00 0.00 H new ATOM 0 HG3 GLN A 63 1.120 8.495 5.456 1.00 0.00 H new ATOM 0 HE21 GLN A 63 4.458 9.884 5.000 1.00 0.00 H new ATOM 0 HE22 GLN A 63 5.270 8.534 5.799 1.00 0.00 H new ATOM 490 N ALA A 64 -0.680 9.680 1.220 1.00 0.00 N ATOM 491 CA ALA A 64 -1.280 10.050 -0.070 1.00 0.00 C ATOM 492 C ALA A 64 -2.700 10.610 0.150 1.00 0.00 C ATOM 493 O ALA A 64 -3.240 11.370 -0.640 1.00 0.00 O ATOM 494 CB ALA A 64 -1.380 8.820 -0.970 1.00 0.00 C ATOM 0 H ALA A 64 -0.796 8.689 1.431 1.00 0.00 H new ATOM 0 HA ALA A 64 -0.650 10.806 -0.539 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -1.826 9.102 -1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -0.384 8.413 -1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -2.002 8.066 -0.488 1.00 0.00 H new ATOM 495 N GLY A 65 -3.330 9.910 1.090 1.00 0.00 N ATOM 496 CA GLY A 65 -4.630 10.150 1.690 1.00 0.00 C ATOM 497 C GLY A 65 -5.580 8.950 1.710 1.00 0.00 C ATOM 498 O GLY A 65 -6.800 9.070 1.800 1.00 0.00 O ATOM 0 H GLY A 65 -2.894 9.078 1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -4.480 10.489 2.715 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -5.114 10.965 1.152 1.00 0.00 H new ATOM 499 N MET A 66 -4.940 7.780 1.710 1.00 0.00 N ATOM 500 CA MET A 66 -5.630 6.490 1.720 1.00 0.00 C ATOM 501 C MET A 66 -6.010 5.940 3.100 1.00 0.00 C ATOM 502 O MET A 66 -5.140 5.530 3.870 1.00 0.00 O ATOM 503 CB MET A 66 -4.880 5.350 1.010 1.00 0.00 C ATOM 504 CG MET A 66 -5.760 4.280 0.360 1.00 0.00 C ATOM 505 SD MET A 66 -4.920 2.660 0.210 1.00 0.00 S ATOM 506 CE MET A 66 -6.290 1.630 0.670 1.00 0.00 C ATOM 0 H MET A 66 -3.923 7.700 1.703 1.00 0.00 H new ATOM 0 HA MET A 66 -6.531 6.766 1.173 1.00 0.00 H new ATOM 0 HB2 MET A 66 -4.240 5.784 0.242 1.00 0.00 H new ATOM 0 HB3 MET A 66 -4.225 4.865 1.734 1.00 0.00 H new ATOM 0 HG2 MET A 66 -6.670 4.159 0.948 1.00 0.00 H new ATOM 0 HG3 MET A 66 -6.064 4.619 -0.630 1.00 0.00 H new ATOM 0 HE1 MET A 66 -5.940 0.610 0.832 1.00 0.00 H new ATOM 0 HE2 MET A 66 -6.739 2.010 1.588 1.00 0.00 H new ATOM 0 HE3 MET A 66 -7.033 1.636 -0.127 1.00 0.00 H new ATOM 507 N ASN A 67 -7.310 5.840 3.330 1.00 0.00 N ATOM 508 CA ASN A 67 -7.840 5.340 4.590 1.00 0.00 C ATOM 509 C ASN A 67 -9.170 4.570 4.580 1.00 0.00 C ATOM 510 O ASN A 67 -10.180 5.040 4.060 1.00 0.00 O ATOM 511 CB ASN A 67 -7.680 6.370 5.730 1.00 0.00 C ATOM 512 CG ASN A 67 -8.190 5.990 7.130 1.00 0.00 C ATOM 513 OD1 ASN A 67 -9.050 5.140 7.340 1.00 0.00 O ATOM 514 ND2 ASN A 67 -7.630 6.630 8.130 1.00 0.00 N ATOM 0 H ASN A 67 -8.025 6.102 2.652 1.00 0.00 H new ATOM 0 HA ASN A 67 -7.183 4.499 4.812 1.00 0.00 H new ATOM 0 HB2 ASN A 67 -6.620 6.610 5.816 1.00 0.00 H new ATOM 0 HB3 ASN A 67 -8.190 7.284 5.427 1.00 0.00 H new ATOM 0 HD21 ASN A 67 -7.909 6.422 9.089 1.00 0.00 H new ATOM 0 HD22 ASN A 67 -6.916 7.335 7.948 1.00 0.00 H new ATOM 515 N LEU A 68 -9.090 3.350 5.120 1.00 0.00 N ATOM 516 CA LEU A 68 -10.090 2.280 5.200 1.00 0.00 C ATOM 517 C LEU A 68 -11.490 2.790 5.640 1.00 0.00 C ATOM 518 O LEU A 68 -12.490 2.310 5.130 1.00 0.00 O ATOM 519 CB LEU A 68 -9.540 0.950 5.630 1.00 0.00 C ATOM 520 CG LEU A 68 -8.960 0.900 7.040 1.00 0.00 C ATOM 521 CD1 LEU A 68 -9.990 0.160 7.880 1.00 0.00 C ATOM 522 CD2 LEU A 68 -7.710 0.040 6.980 1.00 0.00 C ATOM 0 H LEU A 68 -8.220 3.054 5.564 1.00 0.00 H new ATOM 0 HA LEU A 68 -10.374 1.946 4.202 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -10.335 0.208 5.557 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -8.762 0.654 4.926 1.00 0.00 H new ATOM 0 HG LEU A 68 -8.733 1.889 7.439 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -9.637 0.088 8.909 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -10.935 0.703 7.858 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -10.138 -0.841 7.476 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -7.263 -0.022 7.972 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -7.973 -0.961 6.638 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -6.996 0.484 6.287 1.00 0.00 H new ATOM 523 N GLU A 69 -11.520 3.840 6.460 1.00 0.00 N ATOM 524 CA GLU A 69 -12.780 4.450 6.910 1.00 0.00 C ATOM 525 C GLU A 69 -13.500 5.320 5.870 1.00 0.00 C ATOM 526 O GLU A 69 -14.710 5.500 5.970 1.00 0.00 O ATOM 527 CB GLU A 69 -12.560 5.240 8.210 1.00 0.00 C ATOM 528 CG GLU A 69 -11.750 6.530 8.030 1.00 0.00 C ATOM 529 CD GLU A 69 -11.190 6.990 9.370 1.00 0.00 C ATOM 530 OE1 GLU A 69 -10.150 6.450 9.790 1.00 0.00 O ATOM 531 OE2 GLU A 69 -11.830 7.890 9.970 1.00 0.00 O ATOM 0 H GLU A 69 -10.683 4.291 6.830 1.00 0.00 H new ATOM 0 HA GLU A 69 -13.451 3.609 7.084 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -13.530 5.490 8.639 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -12.049 4.600 8.929 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -10.935 6.361 7.326 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -12.383 7.309 7.605 1.00 0.00 H new ATOM 532 N ALA A 70 -12.800 5.670 4.800 1.00 0.00 N ATOM 533 CA ALA A 70 -13.350 6.540 3.750 1.00 0.00 C ATOM 534 C ALA A 70 -13.890 5.740 2.560 1.00 0.00 C ATOM 535 O ALA A 70 -13.300 5.620 1.490 1.00 0.00 O ATOM 536 CB ALA A 70 -12.360 7.630 3.310 1.00 0.00 C ATOM 0 H ALA A 70 -11.842 5.366 4.629 1.00 0.00 H new ATOM 0 HA ALA A 70 -14.200 7.057 4.195 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -12.816 8.244 2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -12.105 8.256 4.165 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -11.456 7.164 2.919 1.00 0.00 H new