USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 94 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 41 THR OG1 : rot -141:sc= 1.55 USER MOD Set 1.2: A 59 MET CE :methyl -142:sc= 0 (180deg=-1.82) USER MOD Set 1.3: A 60 TYR OH : rot -73:sc= 0.728 USER MOD Set 2.1: A 26 ASN : amide:sc= -0.325 K(o=-1,f=-1.8!) USER MOD Set 2.2: A 29 THR OG1 : rot 69:sc= -0.606 USER MOD Set 2.3: A 40 GLN : amide:sc= -0.0984 K(o=-1,f=-1.8) USER MOD Single : A 4 THR OG1 : rot 51:sc= 0.515 USER MOD Single : A 15 GLN :FLIP amide:sc= 0.665 F(o=-0.013,f=0.66) USER MOD Single : A 24 TYR OH : rot -47:sc= 1.23 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 49:sc= 1.3 USER MOD Single : A 65 LYS NZ :NH3+ -132:sc= -0.0426 (180deg=-1.25) USER MOD Single : A 68 LYS NZ :NH3+ -168:sc= -0.159 (180deg=-0.93!) USER MOD Single : A 69 SER OG : rot -49:sc= 0.951 USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 3 11.620 11.300 -13.980 1.00 0.00 N ATOM 16 CA GLU A 3 11.580 10.020 -13.250 1.00 0.00 C ATOM 17 C GLU A 3 10.160 9.780 -12.730 1.00 0.00 C ATOM 18 O GLU A 3 9.540 10.620 -12.060 1.00 0.00 O ATOM 19 CB GLU A 3 12.620 9.900 -12.130 1.00 0.00 C ATOM 20 CG GLU A 3 12.740 11.030 -11.090 1.00 0.00 C ATOM 21 CD GLU A 3 13.500 12.280 -11.550 1.00 0.00 C ATOM 22 OE1 GLU A 3 14.380 12.180 -12.430 1.00 0.00 O ATOM 23 OE2 GLU A 3 13.180 13.370 -11.020 1.00 0.00 O ATOM 0 HA GLU A 3 11.854 9.239 -13.959 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.414 8.977 -11.589 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.596 9.782 -12.600 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.736 11.328 -10.788 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.235 10.632 -10.204 1.00 0.00 H new ATOM 25 N THR A 4 9.600 8.740 -13.340 1.00 0.00 N ATOM 26 CA THR A 4 8.190 8.330 -13.260 1.00 0.00 C ATOM 27 C THR A 4 7.740 7.860 -11.870 1.00 0.00 C ATOM 28 O THR A 4 7.850 6.690 -11.520 1.00 0.00 O ATOM 29 CB THR A 4 7.940 7.210 -14.290 1.00 0.00 C ATOM 30 OG1 THR A 4 8.860 6.150 -14.030 1.00 0.00 O ATOM 31 CG2 THR A 4 8.060 7.700 -15.740 1.00 0.00 C ATOM 0 H THR A 4 10.145 8.121 -13.940 1.00 0.00 H new ATOM 0 HA THR A 4 7.597 9.218 -13.476 1.00 0.00 H new ATOM 0 HB THR A 4 6.914 6.859 -14.181 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.822 5.910 -13.081 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.874 6.870 -16.421 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.328 8.487 -15.920 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.063 8.091 -15.910 1.00 0.00 H new ATOM 34 N LEU A 5 7.200 8.800 -11.080 1.00 0.00 N ATOM 35 CA LEU A 5 6.530 8.450 -9.810 1.00 0.00 C ATOM 36 C LEU A 5 5.050 8.110 -10.030 1.00 0.00 C ATOM 37 O LEU A 5 4.170 8.970 -10.080 1.00 0.00 O ATOM 38 CB LEU A 5 6.690 9.510 -8.720 1.00 0.00 C ATOM 39 CG LEU A 5 8.140 9.710 -8.260 1.00 0.00 C ATOM 40 CD1 LEU A 5 8.160 10.790 -7.180 1.00 0.00 C ATOM 41 CD2 LEU A 5 8.780 8.430 -7.710 1.00 0.00 C ATOM 0 H LEU A 5 7.211 9.798 -11.291 1.00 0.00 H new ATOM 0 HA LEU A 5 7.041 7.559 -9.446 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.301 10.459 -9.089 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.081 9.229 -7.861 1.00 0.00 H new ATOM 0 HG LEU A 5 8.725 10.004 -9.131 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.184 10.946 -6.840 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.768 11.721 -7.589 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.543 10.475 -6.339 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.805 8.639 -7.402 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.208 8.077 -6.852 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.783 7.663 -8.484 1.00 0.00 H new ATOM 43 N CYS A 6 4.820 6.820 -10.210 1.00 0.00 N ATOM 44 CA CYS A 6 3.520 6.280 -10.630 1.00 0.00 C ATOM 45 C CYS A 6 2.870 5.410 -9.540 1.00 0.00 C ATOM 46 O CYS A 6 3.560 4.890 -8.660 1.00 0.00 O ATOM 47 CB CYS A 6 3.710 5.470 -11.920 1.00 0.00 C ATOM 48 SG CYS A 6 4.540 6.400 -13.260 1.00 0.00 S ATOM 0 H CYS A 6 5.532 6.104 -10.069 1.00 0.00 H new ATOM 0 HA CYS A 6 2.844 7.116 -10.807 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.293 4.577 -11.695 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.735 5.133 -12.274 1.00 0.00 H new ATOM 50 N GLY A 7 1.540 5.450 -9.490 1.00 0.00 N ATOM 51 CA GLY A 7 0.700 4.650 -8.580 1.00 0.00 C ATOM 52 C GLY A 7 1.090 4.830 -7.100 1.00 0.00 C ATOM 53 O GLY A 7 1.150 5.950 -6.590 1.00 0.00 O ATOM 0 H GLY A 7 0.993 6.058 -10.099 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.344 4.932 -8.713 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.782 3.597 -8.848 1.00 0.00 H new ATOM 55 N ALA A 8 1.490 3.720 -6.480 1.00 0.00 N ATOM 56 CA ALA A 8 2.080 3.700 -5.130 1.00 0.00 C ATOM 57 C ALA A 8 3.120 4.800 -4.840 1.00 0.00 C ATOM 58 O ALA A 8 2.940 5.570 -3.900 1.00 0.00 O ATOM 59 CB ALA A 8 2.700 2.320 -4.860 1.00 0.00 C ATOM 0 H ALA A 8 1.415 2.794 -6.902 1.00 0.00 H new ATOM 0 HA ALA A 8 1.251 3.909 -4.454 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.136 2.306 -3.861 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.927 1.554 -4.929 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.477 2.119 -5.598 1.00 0.00 H new ATOM 61 N GLU A 9 4.070 5.000 -5.760 1.00 0.00 N ATOM 62 CA GLU A 9 5.120 6.020 -5.650 1.00 0.00 C ATOM 63 C GLU A 9 4.630 7.460 -5.560 1.00 0.00 C ATOM 64 O GLU A 9 5.040 8.200 -4.670 1.00 0.00 O ATOM 65 CB GLU A 9 6.090 5.880 -6.840 1.00 0.00 C ATOM 66 CG GLU A 9 6.770 4.510 -6.990 1.00 0.00 C ATOM 67 CD GLU A 9 6.010 3.620 -7.970 1.00 0.00 C ATOM 68 OE1 GLU A 9 6.220 3.810 -9.190 1.00 0.00 O ATOM 69 OE2 GLU A 9 5.170 2.830 -7.490 1.00 0.00 O ATOM 0 H GLU A 9 4.132 4.449 -6.616 1.00 0.00 H new ATOM 0 HA GLU A 9 5.613 5.827 -4.697 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.543 6.096 -7.758 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.865 6.641 -6.745 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.794 4.646 -7.337 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.825 4.020 -6.018 1.00 0.00 H new ATOM 71 N LEU A 10 3.590 7.750 -6.340 1.00 0.00 N ATOM 72 CA LEU A 10 2.960 9.080 -6.340 1.00 0.00 C ATOM 73 C LEU A 10 2.120 9.350 -5.080 1.00 0.00 C ATOM 74 O LEU A 10 2.210 10.440 -4.520 1.00 0.00 O ATOM 75 CB LEU A 10 2.220 9.410 -7.650 1.00 0.00 C ATOM 76 CG LEU A 10 0.860 8.760 -7.940 1.00 0.00 C ATOM 77 CD1 LEU A 10 -0.290 9.540 -7.280 1.00 0.00 C ATOM 78 CD2 LEU A 10 0.620 8.800 -9.450 1.00 0.00 C ATOM 0 H LEU A 10 3.161 7.084 -6.983 1.00 0.00 H new ATOM 0 HA LEU A 10 3.786 9.790 -6.297 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.078 10.490 -7.680 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.886 9.153 -8.474 1.00 0.00 H new ATOM 0 HG LEU A 10 0.880 7.743 -7.548 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.238 9.052 -7.506 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.142 9.562 -6.200 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.306 10.560 -7.665 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.343 8.342 -9.678 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.619 9.835 -9.791 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.412 8.251 -9.959 1.00 0.00 H new ATOM 80 N VAL A 11 1.450 8.300 -4.600 1.00 0.00 N ATOM 81 CA VAL A 11 0.740 8.300 -3.300 1.00 0.00 C ATOM 82 C VAL A 11 1.760 8.570 -2.170 1.00 0.00 C ATOM 83 O VAL A 11 1.690 9.610 -1.530 1.00 0.00 O ATOM 84 CB VAL A 11 -0.030 6.980 -3.100 1.00 0.00 C ATOM 85 CG1 VAL A 11 -0.760 6.920 -1.750 1.00 0.00 C ATOM 86 CG2 VAL A 11 -1.070 6.770 -4.210 1.00 0.00 C ATOM 0 H VAL A 11 1.379 7.414 -5.100 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.006 9.095 -3.280 1.00 0.00 H new ATOM 0 HB VAL A 11 0.724 6.194 -3.130 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.285 5.969 -1.662 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.036 7.010 -0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.478 7.738 -1.688 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.597 5.831 -4.042 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.784 7.594 -4.200 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.568 6.736 -5.177 1.00 0.00 H new ATOM 88 N ASP A 12 2.830 7.780 -2.160 1.00 0.00 N ATOM 89 CA ASP A 12 3.970 7.930 -1.230 1.00 0.00 C ATOM 90 C ASP A 12 4.530 9.370 -1.180 1.00 0.00 C ATOM 91 O ASP A 12 4.560 9.980 -0.110 1.00 0.00 O ATOM 92 CB ASP A 12 5.110 6.950 -1.590 1.00 0.00 C ATOM 93 CG ASP A 12 4.720 5.470 -1.540 1.00 0.00 C ATOM 94 OD1 ASP A 12 3.880 5.100 -0.690 1.00 0.00 O ATOM 95 OD2 ASP A 12 5.260 4.730 -2.390 1.00 0.00 O ATOM 0 H ASP A 12 2.941 6.999 -2.807 1.00 0.00 H new ATOM 0 HA ASP A 12 3.578 7.696 -0.240 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.469 7.184 -2.592 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.943 7.116 -0.907 1.00 0.00 H new ATOM 97 N ALA A 13 4.820 9.920 -2.360 1.00 0.00 N ATOM 98 CA ALA A 13 5.260 11.320 -2.540 1.00 0.00 C ATOM 99 C ALA A 13 4.290 12.350 -1.940 1.00 0.00 C ATOM 100 O ALA A 13 4.600 12.980 -0.930 1.00 0.00 O ATOM 101 CB ALA A 13 5.530 11.580 -4.020 1.00 0.00 C ATOM 0 H ALA A 13 4.757 9.403 -3.237 1.00 0.00 H new ATOM 0 HA ALA A 13 6.185 11.451 -1.978 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.855 12.612 -4.155 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.311 10.905 -4.371 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.618 11.409 -4.592 1.00 0.00 H new ATOM 103 N LEU A 14 3.070 12.380 -2.490 1.00 0.00 N ATOM 104 CA LEU A 14 1.940 13.170 -1.950 1.00 0.00 C ATOM 105 C LEU A 14 1.660 13.020 -0.440 1.00 0.00 C ATOM 106 O LEU A 14 1.430 14.020 0.240 1.00 0.00 O ATOM 107 CB LEU A 14 0.700 12.850 -2.800 1.00 0.00 C ATOM 108 CG LEU A 14 0.720 13.670 -4.100 1.00 0.00 C ATOM 109 CD1 LEU A 14 0.010 12.940 -5.230 1.00 0.00 C ATOM 110 CD2 LEU A 14 0.110 15.050 -3.880 1.00 0.00 C ATOM 0 H LEU A 14 2.830 11.854 -3.330 1.00 0.00 H new ATOM 0 HA LEU A 14 2.222 14.220 -2.026 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.675 11.786 -3.033 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.205 13.073 -2.235 1.00 0.00 H new ATOM 0 HG LEU A 14 1.762 13.798 -4.393 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.043 13.548 -6.134 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.506 11.987 -5.416 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.028 12.761 -4.951 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.135 15.612 -4.814 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.923 14.943 -3.549 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.681 15.583 -3.120 1.00 0.00 H new ATOM 112 N GLN A 15 1.760 11.800 0.090 1.00 0.00 N ATOM 113 CA GLN A 15 1.660 11.490 1.530 1.00 0.00 C ATOM 114 C GLN A 15 2.730 12.110 2.430 1.00 0.00 C ATOM 115 O GLN A 15 2.380 12.670 3.470 1.00 0.00 O ATOM 116 CB GLN A 15 1.580 9.970 1.690 1.00 0.00 C ATOM 117 CG GLN A 15 0.170 9.500 2.060 1.00 0.00 C ATOM 118 CD GLN A 15 -0.920 9.890 1.060 1.00 0.00 C ATOM 119 OE1 GLN A 15 -2.060 10.300 1.570 1.00 0.00 O flip ATOM 120 NE2 GLN A 15 -0.800 9.800 -0.160 1.00 0.00 N flip ATOM 0 H GLN A 15 1.918 10.971 -0.482 1.00 0.00 H new ATOM 0 HA GLN A 15 0.750 11.971 1.889 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.888 9.492 0.760 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.282 9.650 2.461 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.179 8.415 2.161 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.089 9.909 3.036 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.081 9.483 -0.564 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.582 10.043 -0.769 1.00 0.00 H new ATOM 124 N PHE A 16 4.000 12.040 2.000 1.00 0.00 N ATOM 125 CA PHE A 16 5.100 12.710 2.730 1.00 0.00 C ATOM 126 C PHE A 16 5.130 14.250 2.570 1.00 0.00 C ATOM 127 O PHE A 16 5.630 14.950 3.440 1.00 0.00 O ATOM 128 CB PHE A 16 6.480 12.080 2.470 1.00 0.00 C ATOM 129 CG PHE A 16 7.090 12.150 1.070 1.00 0.00 C ATOM 130 CD1 PHE A 16 7.560 13.380 0.550 1.00 0.00 C ATOM 131 CD2 PHE A 16 7.520 10.930 0.490 1.00 0.00 C ATOM 132 CE1 PHE A 16 8.460 13.400 -0.530 1.00 0.00 C ATOM 133 CE2 PHE A 16 8.430 10.940 -0.600 1.00 0.00 C ATOM 134 CZ PHE A 16 8.890 12.180 -1.100 1.00 0.00 C ATOM 0 H PHE A 16 4.293 11.535 1.163 1.00 0.00 H new ATOM 0 HA PHE A 16 4.863 12.528 3.778 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.186 12.546 3.157 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.415 11.027 2.745 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.225 14.310 0.986 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.155 9.991 0.878 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.820 14.340 -0.921 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.766 10.013 -1.041 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.581 12.195 -1.930 1.00 0.00 H new ATOM 136 N VAL A 17 4.680 14.730 1.410 1.00 0.00 N ATOM 137 CA VAL A 17 4.540 16.180 1.130 1.00 0.00 C ATOM 138 C VAL A 17 3.430 16.850 1.960 1.00 0.00 C ATOM 139 O VAL A 17 3.630 17.940 2.490 1.00 0.00 O ATOM 140 CB VAL A 17 4.370 16.390 -0.390 1.00 0.00 C ATOM 141 CG1 VAL A 17 4.100 17.840 -0.770 1.00 0.00 C ATOM 142 CG2 VAL A 17 5.640 16.000 -1.160 1.00 0.00 C ATOM 0 H VAL A 17 4.400 14.134 0.631 1.00 0.00 H new ATOM 0 HA VAL A 17 5.453 16.683 1.448 1.00 0.00 H new ATOM 0 HB VAL A 17 3.519 15.761 -0.652 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.991 17.918 -1.852 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.183 18.178 -0.287 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.933 18.463 -0.444 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.483 16.161 -2.226 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.475 16.613 -0.819 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.865 14.949 -0.981 1.00 0.00 H new ATOM 144 N CYS A 18 2.220 16.300 1.850 1.00 0.00 N ATOM 145 CA CYS A 18 1.080 16.670 2.710 1.00 0.00 C ATOM 146 C CYS A 18 0.460 15.480 3.460 1.00 0.00 C ATOM 147 O CYS A 18 0.670 15.370 4.660 1.00 0.00 O ATOM 148 CB CYS A 18 0.010 17.460 1.940 1.00 0.00 C ATOM 149 SG CYS A 18 -0.740 16.620 0.500 1.00 0.00 S ATOM 0 H CYS A 18 1.996 15.582 1.161 1.00 0.00 H new ATOM 0 HA CYS A 18 1.499 17.325 3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.787 17.723 2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.455 18.394 1.597 1.00 0.00 H new ATOM 151 N GLY A 19 -0.030 14.500 2.690 1.00 0.00 N ATOM 152 CA GLY A 19 -0.990 13.440 3.080 1.00 0.00 C ATOM 153 C GLY A 19 -1.280 13.290 4.580 1.00 0.00 C ATOM 154 O GLY A 19 -2.320 13.710 5.070 1.00 0.00 O ATOM 0 H GLY A 19 0.247 14.414 1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.933 13.631 2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.613 12.487 2.709 1.00 0.00 H new ATOM 156 N ASP A 20 -0.270 12.770 5.280 1.00 0.00 N ATOM 157 CA ASP A 20 -0.310 12.480 6.730 1.00 0.00 C ATOM 158 C ASP A 20 -0.680 13.680 7.640 1.00 0.00 C ATOM 159 O ASP A 20 -1.120 13.490 8.760 1.00 0.00 O ATOM 160 CB ASP A 20 1.040 11.880 7.160 1.00 0.00 C ATOM 161 CG ASP A 20 1.280 10.510 6.520 1.00 0.00 C ATOM 162 OD1 ASP A 20 1.680 10.490 5.340 1.00 0.00 O ATOM 163 OD2 ASP A 20 1.010 9.500 7.210 1.00 0.00 O ATOM 0 H ASP A 20 0.624 12.530 4.852 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.125 11.770 6.870 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.846 12.559 6.880 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.067 11.784 8.245 1.00 0.00 H new ATOM 165 N ARG A 21 -0.410 14.890 7.140 1.00 0.00 N ATOM 166 CA ARG A 21 -0.730 16.180 7.780 1.00 0.00 C ATOM 167 C ARG A 21 -2.040 16.820 7.280 1.00 0.00 C ATOM 168 O ARG A 21 -2.740 17.490 8.050 1.00 0.00 O ATOM 169 CB ARG A 21 0.510 17.070 7.540 1.00 0.00 C ATOM 170 CG ARG A 21 0.450 18.530 8.010 1.00 0.00 C ATOM 171 CD ARG A 21 -0.090 19.480 6.930 1.00 0.00 C ATOM 172 NE ARG A 21 0.790 19.500 5.750 1.00 0.00 N ATOM 173 CZ ARG A 21 0.590 20.180 4.620 1.00 0.00 C ATOM 174 NH1 ARG A 21 -0.480 20.950 4.430 1.00 0.00 N ATOM 175 NH2 ARG A 21 1.470 20.130 3.640 1.00 0.00 N ATOM 0 H ARG A 21 0.057 15.008 6.241 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.927 16.044 8.843 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.361 16.596 8.029 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.718 17.072 6.470 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.182 18.596 8.895 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.448 18.853 8.306 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.092 19.167 6.635 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.178 20.487 7.338 1.00 0.00 H new ATOM 0 HE ARG A 21 1.639 18.937 5.802 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.183 21.036 5.164 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.596 21.454 3.551 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.315 19.567 3.741 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.306 20.654 2.780 1.00 0.00 H new ATOM 182 N GLY A 22 -2.410 16.530 6.030 1.00 0.00 N ATOM 183 CA GLY A 22 -3.410 17.300 5.250 1.00 0.00 C ATOM 184 C GLY A 22 -3.340 16.900 3.770 1.00 0.00 C ATOM 185 O GLY A 22 -2.400 16.240 3.350 1.00 0.00 O ATOM 0 H GLY A 22 -2.022 15.741 5.513 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.411 17.112 5.639 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.222 18.368 5.356 1.00 0.00 H new ATOM 187 N PHE A 23 -4.360 17.300 3.000 1.00 0.00 N ATOM 188 CA PHE A 23 -4.500 16.950 1.570 1.00 0.00 C ATOM 189 C PHE A 23 -5.750 17.560 0.930 1.00 0.00 C ATOM 190 O PHE A 23 -6.790 17.740 1.560 1.00 0.00 O ATOM 191 CB PHE A 23 -4.630 15.430 1.380 1.00 0.00 C ATOM 192 CG PHE A 23 -3.910 14.790 0.190 1.00 0.00 C ATOM 193 CD1 PHE A 23 -3.750 15.450 -1.050 1.00 0.00 C ATOM 194 CD2 PHE A 23 -3.420 13.480 0.370 1.00 0.00 C ATOM 195 CE1 PHE A 23 -3.080 14.800 -2.110 1.00 0.00 C ATOM 196 CE2 PHE A 23 -2.750 12.820 -0.680 1.00 0.00 C ATOM 197 CZ PHE A 23 -2.590 13.500 -1.910 1.00 0.00 C ATOM 0 H PHE A 23 -5.121 17.881 3.350 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.601 17.344 1.096 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.268 14.948 2.288 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.691 15.194 1.295 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.139 16.448 -1.186 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.559 12.980 1.317 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.947 15.296 -3.060 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.368 11.819 -0.548 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.075 13.004 -2.720 1.00 0.00 H new ATOM 199 N TYR A 24 -5.550 17.850 -0.340 1.00 0.00 N ATOM 200 CA TYR A 24 -6.550 18.110 -1.400 1.00 0.00 C ATOM 201 C TYR A 24 -5.900 18.000 -2.800 1.00 0.00 C ATOM 202 O TYR A 24 -4.990 18.750 -3.130 1.00 0.00 O ATOM 203 CB TYR A 24 -7.330 19.440 -1.260 1.00 0.00 C ATOM 204 CG TYR A 24 -6.710 20.560 -0.410 1.00 0.00 C ATOM 205 CD1 TYR A 24 -5.840 21.500 -1.010 1.00 0.00 C ATOM 206 CD2 TYR A 24 -7.190 20.740 0.900 1.00 0.00 C ATOM 207 CE1 TYR A 24 -5.460 22.650 -0.290 1.00 0.00 C ATOM 208 CE2 TYR A 24 -6.810 21.890 1.620 1.00 0.00 C ATOM 209 CZ TYR A 24 -5.960 22.830 1.020 1.00 0.00 C ATOM 210 OH TYR A 24 -5.690 23.980 1.690 1.00 0.00 O ATOM 0 H TYR A 24 -4.601 17.920 -0.708 1.00 0.00 H new ATOM 0 HA TYR A 24 -7.302 17.331 -1.275 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.496 19.836 -2.262 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.310 19.209 -0.842 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -5.470 21.338 -2.012 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -7.842 20.005 1.349 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.799 23.381 -0.731 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.171 22.046 2.626 1.00 0.00 H new ATOM 0 HH TYR A 24 -4.736 24.190 1.609 1.00 0.00 H new ATOM 213 N PHE A 25 -6.280 16.940 -3.510 1.00 0.00 N ATOM 214 CA PHE A 25 -5.700 16.580 -4.820 1.00 0.00 C ATOM 215 C PHE A 25 -5.940 17.600 -5.950 1.00 0.00 C ATOM 216 O PHE A 25 -6.980 18.260 -6.000 1.00 0.00 O ATOM 217 CB PHE A 25 -6.280 15.240 -5.300 1.00 0.00 C ATOM 218 CG PHE A 25 -5.520 14.010 -4.800 1.00 0.00 C ATOM 219 CD1 PHE A 25 -4.370 13.590 -5.510 1.00 0.00 C ATOM 220 CD2 PHE A 25 -6.130 13.170 -3.840 1.00 0.00 C ATOM 221 CE1 PHE A 25 -3.840 12.300 -5.270 1.00 0.00 C ATOM 222 CE2 PHE A 25 -5.600 11.880 -3.600 1.00 0.00 C ATOM 223 CZ PHE A 25 -4.460 11.460 -4.330 1.00 0.00 C ATOM 0 H PHE A 25 -7.006 16.295 -3.197 1.00 0.00 H new ATOM 0 HA PHE A 25 -4.626 16.541 -4.636 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.318 15.169 -4.974 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.287 15.230 -6.390 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.902 14.247 -6.228 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.996 13.511 -3.293 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.965 11.964 -5.806 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -6.057 11.226 -2.872 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.059 10.472 -4.160 1.00 0.00 H new ATOM 225 N ASN A 26 -4.940 17.720 -6.820 1.00 0.00 N ATOM 226 CA ASN A 26 -5.120 18.290 -8.160 1.00 0.00 C ATOM 227 C ASN A 26 -4.830 17.310 -9.310 1.00 0.00 C ATOM 228 O ASN A 26 -3.960 17.540 -10.150 1.00 0.00 O ATOM 229 CB ASN A 26 -4.310 19.570 -8.240 1.00 0.00 C ATOM 230 CG ASN A 26 -5.210 20.800 -8.100 1.00 0.00 C ATOM 231 OD1 ASN A 26 -6.410 20.800 -8.360 1.00 0.00 O ATOM 232 ND2 ASN A 26 -4.610 21.870 -7.650 1.00 0.00 N ATOM 0 H ASN A 26 -3.984 17.427 -6.620 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.177 18.517 -8.301 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.555 19.576 -7.454 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.780 19.610 -9.191 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.140 22.730 -7.508 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.612 21.845 -7.441 1.00 0.00 H new ATOM 236 N LYS A 27 -5.850 16.480 -9.560 1.00 0.00 N ATOM 237 CA LYS A 27 -5.720 15.220 -10.320 1.00 0.00 C ATOM 238 C LYS A 27 -5.000 15.380 -11.680 1.00 0.00 C ATOM 239 O LYS A 27 -3.830 15.000 -11.770 1.00 0.00 O ATOM 240 CB LYS A 27 -7.070 14.490 -10.320 1.00 0.00 C ATOM 241 CG LYS A 27 -7.380 13.830 -8.970 1.00 0.00 C ATOM 242 CD LYS A 27 -6.420 12.690 -8.590 1.00 0.00 C ATOM 243 CE LYS A 27 -6.580 11.440 -9.470 1.00 0.00 C ATOM 244 NZ LYS A 27 -5.580 10.440 -9.070 1.00 0.00 N ATOM 0 H LYS A 27 -6.801 16.662 -9.239 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.023 14.553 -9.814 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.862 15.197 -10.566 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.068 13.730 -11.101 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.349 14.591 -8.190 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.398 13.440 -8.994 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.394 13.049 -8.665 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.587 12.416 -7.548 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.585 11.031 -9.363 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.452 11.701 -10.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.682 9.591 -9.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.626 10.835 -9.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.723 10.186 -8.072 1.00 0.00 H new ATOM 248 N PRO A 28 -5.680 15.810 -12.750 1.00 0.00 N ATOM 249 CA PRO A 28 -5.120 16.920 -13.540 1.00 0.00 C ATOM 250 C PRO A 28 -5.940 18.220 -13.410 1.00 0.00 C ATOM 251 O PRO A 28 -6.230 18.890 -14.400 1.00 0.00 O ATOM 252 CB PRO A 28 -5.090 16.360 -14.970 1.00 0.00 C ATOM 253 CG PRO A 28 -6.320 15.470 -15.030 1.00 0.00 C ATOM 254 CD PRO A 28 -6.380 14.860 -13.630 1.00 0.00 C ATOM 0 HA PRO A 28 -4.132 17.225 -13.196 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.134 17.156 -15.713 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.177 15.796 -15.161 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.219 16.042 -15.259 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.225 14.704 -15.799 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.412 14.717 -13.309 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.901 13.881 -13.609 1.00 0.00 H new ATOM 255 N THR A 29 -6.180 18.650 -12.170 1.00 0.00 N ATOM 256 CA THR A 29 -7.160 19.730 -11.900 1.00 0.00 C ATOM 257 C THR A 29 -6.540 21.030 -11.350 1.00 0.00 C ATOM 258 O THR A 29 -5.310 21.140 -11.220 1.00 0.00 O ATOM 259 CB THR A 29 -8.300 19.270 -10.970 1.00 0.00 C ATOM 260 OG1 THR A 29 -7.760 18.780 -9.740 1.00 0.00 O ATOM 261 CG2 THR A 29 -9.210 18.240 -11.650 1.00 0.00 C ATOM 0 H THR A 29 -5.721 18.279 -11.338 1.00 0.00 H new ATOM 0 HA THR A 29 -7.569 19.962 -12.884 1.00 0.00 H new ATOM 0 HB THR A 29 -8.930 20.131 -10.746 1.00 0.00 H new ATOM 0 HG1 THR A 29 -7.375 19.524 -9.232 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.000 17.942 -10.961 1.00 0.00 H new ATOM 0 HG22 THR A 29 -9.654 18.680 -12.543 1.00 0.00 H new ATOM 0 HG23 THR A 29 -8.623 17.365 -11.930 1.00 0.00 H new ATOM 352 N PRO A 39 -4.190 22.490 -14.920 1.00 0.00 N ATOM 353 CA PRO A 39 -3.970 23.910 -14.560 1.00 0.00 C ATOM 354 C PRO A 39 -2.840 24.060 -13.530 1.00 0.00 C ATOM 355 O PRO A 39 -1.810 24.680 -13.820 1.00 0.00 O ATOM 356 CB PRO A 39 -5.290 24.420 -13.990 1.00 0.00 C ATOM 357 CG PRO A 39 -6.320 23.390 -14.460 1.00 0.00 C ATOM 358 CD PRO A 39 -5.540 22.080 -14.470 1.00 0.00 C ATOM 0 HA PRO A 39 -3.666 24.485 -15.435 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -5.257 24.483 -12.902 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -5.526 25.418 -14.361 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -7.175 23.342 -13.786 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.707 23.633 -15.449 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -5.512 21.621 -13.482 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.986 21.352 -15.147 1.00 0.00 H new ATOM 359 N GLN A 40 -2.990 23.410 -12.380 1.00 0.00 N ATOM 360 CA GLN A 40 -1.940 23.330 -11.350 1.00 0.00 C ATOM 361 C GLN A 40 -1.020 22.120 -11.600 1.00 0.00 C ATOM 362 O GLN A 40 -1.060 21.130 -10.860 1.00 0.00 O ATOM 363 CB GLN A 40 -2.650 23.320 -10.000 1.00 0.00 C ATOM 364 CG GLN A 40 -2.980 24.740 -9.540 1.00 0.00 C ATOM 365 CD GLN A 40 -3.700 24.760 -8.190 1.00 0.00 C ATOM 366 OE1 GLN A 40 -4.920 24.750 -8.090 1.00 0.00 O ATOM 367 NE2 GLN A 40 -2.940 24.710 -7.110 1.00 0.00 N ATOM 0 H GLN A 40 -3.847 22.918 -12.127 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.266 24.186 -11.377 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.567 22.736 -10.073 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.019 22.832 -9.258 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.059 25.319 -9.467 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.604 25.227 -10.289 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.924 24.719 -7.200 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.369 24.663 -6.186 1.00 0.00 H new ATOM 371 N THR A 41 -0.380 22.210 -12.760 1.00 0.00 N ATOM 372 CA THR A 41 0.530 21.230 -13.420 1.00 0.00 C ATOM 373 C THR A 41 -0.080 19.890 -13.840 1.00 0.00 C ATOM 374 O THR A 41 0.240 19.330 -14.890 1.00 0.00 O ATOM 375 CB THR A 41 1.860 20.970 -12.700 1.00 0.00 C ATOM 376 OG1 THR A 41 1.630 20.270 -11.470 1.00 0.00 O ATOM 377 CG2 THR A 41 2.680 22.240 -12.490 1.00 0.00 C ATOM 0 H THR A 41 -0.483 23.047 -13.333 1.00 0.00 H new ATOM 0 HA THR A 41 0.734 21.786 -14.335 1.00 0.00 H new ATOM 0 HB THR A 41 2.464 20.337 -13.349 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.236 20.613 -10.780 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.609 21.993 -11.976 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.908 22.690 -13.456 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.109 22.946 -11.887 1.00 0.00 H new ATOM 380 N GLY A 42 -0.850 19.350 -12.910 1.00 0.00 N ATOM 381 CA GLY A 42 -1.640 18.120 -13.070 1.00 0.00 C ATOM 382 C GLY A 42 -0.920 16.930 -12.420 1.00 0.00 C ATOM 383 O GLY A 42 -0.130 16.260 -13.070 1.00 0.00 O ATOM 0 H GLY A 42 -0.952 19.765 -11.984 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.622 18.250 -12.616 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.802 17.920 -14.129 1.00 0.00 H new ATOM 385 N ILE A 43 -1.330 16.660 -11.180 1.00 0.00 N ATOM 386 CA ILE A 43 -0.790 15.580 -10.320 1.00 0.00 C ATOM 387 C ILE A 43 -0.310 14.330 -11.060 1.00 0.00 C ATOM 388 O ILE A 43 0.890 14.090 -11.090 1.00 0.00 O ATOM 389 CB ILE A 43 -1.740 15.320 -9.120 1.00 0.00 C ATOM 390 CG1 ILE A 43 -1.390 16.250 -7.950 1.00 0.00 C ATOM 391 CG2 ILE A 43 -1.950 13.860 -8.660 1.00 0.00 C ATOM 392 CD1 ILE A 43 0.050 16.080 -7.440 1.00 0.00 C ATOM 0 H ILE A 43 -2.068 17.196 -10.723 1.00 0.00 H new ATOM 0 HA ILE A 43 0.151 15.944 -9.907 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.725 15.560 -9.521 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.537 17.284 -8.262 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -2.082 16.064 -7.129 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -2.638 13.840 -7.815 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -2.367 13.276 -9.481 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.994 13.432 -8.360 1.00 0.00 H new ATOM 0 HD11 ILE A 43 0.227 16.768 -6.614 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.196 15.056 -7.097 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.750 16.295 -8.248 1.00 0.00 H new ATOM 394 N VAL A 44 -1.190 13.700 -11.840 1.00 0.00 N ATOM 395 CA VAL A 44 -0.880 12.450 -12.560 1.00 0.00 C ATOM 396 C VAL A 44 0.360 12.520 -13.450 1.00 0.00 C ATOM 397 O VAL A 44 1.330 11.820 -13.210 1.00 0.00 O ATOM 398 CB VAL A 44 -2.150 11.940 -13.290 1.00 0.00 C ATOM 399 CG1 VAL A 44 -1.920 10.620 -14.020 1.00 0.00 C ATOM 400 CG2 VAL A 44 -3.320 11.730 -12.320 1.00 0.00 C ATOM 0 H VAL A 44 -2.140 14.037 -11.995 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.594 11.707 -11.816 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.390 12.720 -14.013 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.842 10.311 -14.512 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.136 10.749 -14.766 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.618 9.856 -13.304 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -4.190 11.373 -12.871 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -3.040 10.994 -11.566 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -3.562 12.674 -11.832 1.00 0.00 H new ATOM 402 N ASP A 45 0.420 13.590 -14.220 1.00 0.00 N ATOM 403 CA ASP A 45 1.550 13.860 -15.150 1.00 0.00 C ATOM 404 C ASP A 45 2.800 14.350 -14.400 1.00 0.00 C ATOM 405 O ASP A 45 3.890 13.800 -14.590 1.00 0.00 O ATOM 406 CB ASP A 45 1.120 14.860 -16.230 1.00 0.00 C ATOM 407 CG ASP A 45 2.130 14.920 -17.380 1.00 0.00 C ATOM 408 OD1 ASP A 45 3.130 15.650 -17.210 1.00 0.00 O ATOM 409 OD2 ASP A 45 1.870 14.230 -18.390 1.00 0.00 O ATOM 0 H ASP A 45 -0.303 14.309 -14.234 1.00 0.00 H new ATOM 0 HA ASP A 45 1.820 12.922 -15.635 1.00 0.00 H new ATOM 0 HB2 ASP A 45 0.142 14.577 -16.619 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.013 15.850 -15.787 1.00 0.00 H new ATOM 411 N GLU A 46 2.600 15.310 -13.490 1.00 0.00 N ATOM 412 CA GLU A 46 3.680 15.860 -12.650 1.00 0.00 C ATOM 413 C GLU A 46 4.350 14.790 -11.760 1.00 0.00 C ATOM 414 O GLU A 46 5.530 14.890 -11.460 1.00 0.00 O ATOM 415 CB GLU A 46 3.140 17.020 -11.800 1.00 0.00 C ATOM 416 CG GLU A 46 4.220 18.070 -11.480 1.00 0.00 C ATOM 417 CD GLU A 46 5.190 17.710 -10.350 1.00 0.00 C ATOM 418 OE1 GLU A 46 4.750 17.760 -9.180 1.00 0.00 O ATOM 419 OE2 GLU A 46 6.360 17.430 -10.670 1.00 0.00 O ATOM 0 H GLU A 46 1.688 15.730 -13.312 1.00 0.00 H new ATOM 0 HA GLU A 46 4.457 16.231 -13.319 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.316 17.500 -12.328 1.00 0.00 H new ATOM 0 HB3 GLU A 46 2.734 16.625 -10.868 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.799 18.254 -12.385 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.724 19.006 -11.223 1.00 0.00 H new ATOM 421 N CYS A 47 3.580 13.810 -11.330 1.00 0.00 N ATOM 422 CA CYS A 47 4.080 12.620 -10.650 1.00 0.00 C ATOM 423 C CYS A 47 4.740 11.600 -11.600 1.00 0.00 C ATOM 424 O CYS A 47 5.970 11.540 -11.690 1.00 0.00 O ATOM 425 CB CYS A 47 2.900 11.990 -9.920 1.00 0.00 C ATOM 426 SG CYS A 47 2.270 12.900 -8.460 1.00 0.00 S ATOM 0 H CYS A 47 2.566 13.814 -11.444 1.00 0.00 H new ATOM 0 HA CYS A 47 4.869 12.917 -9.959 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.081 11.873 -10.630 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.190 10.989 -9.600 1.00 0.00 H new ATOM 428 N CYS A 48 3.910 11.010 -12.460 1.00 0.00 N ATOM 429 CA CYS A 48 4.260 9.820 -13.270 1.00 0.00 C ATOM 430 C CYS A 48 5.100 10.100 -14.530 1.00 0.00 C ATOM 431 O CYS A 48 5.290 9.200 -15.350 1.00 0.00 O ATOM 432 CB CYS A 48 2.950 9.060 -13.540 1.00 0.00 C ATOM 433 SG CYS A 48 3.090 7.400 -14.290 1.00 0.00 S ATOM 0 H CYS A 48 2.960 11.342 -12.623 1.00 0.00 H new ATOM 0 HA CYS A 48 4.950 9.196 -12.702 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.416 8.960 -12.595 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.331 9.675 -14.193 1.00 0.00 H new ATOM 435 N PHE A 49 5.510 11.350 -14.740 1.00 0.00 N ATOM 436 CA PHE A 49 6.790 11.640 -15.400 1.00 0.00 C ATOM 437 C PHE A 49 7.730 12.600 -14.640 1.00 0.00 C ATOM 438 O PHE A 49 8.900 12.290 -14.470 1.00 0.00 O ATOM 439 CB PHE A 49 6.530 12.090 -16.850 1.00 0.00 C ATOM 440 CG PHE A 49 6.970 11.000 -17.840 1.00 0.00 C ATOM 441 CD1 PHE A 49 8.330 10.890 -18.190 1.00 0.00 C ATOM 442 CD2 PHE A 49 6.000 10.110 -18.360 1.00 0.00 C ATOM 443 CE1 PHE A 49 8.740 9.870 -19.080 1.00 0.00 C ATOM 444 CE2 PHE A 49 6.410 9.090 -19.250 1.00 0.00 C ATOM 445 CZ PHE A 49 7.770 8.980 -19.600 1.00 0.00 C ATOM 0 H PHE A 49 4.980 12.177 -14.466 1.00 0.00 H new ATOM 0 HA PHE A 49 7.352 10.706 -15.400 1.00 0.00 H new ATOM 0 HB2 PHE A 49 5.470 12.306 -16.985 1.00 0.00 H new ATOM 0 HB3 PHE A 49 7.072 13.014 -17.053 1.00 0.00 H new ATOM 0 HD1 PHE A 49 9.054 11.579 -17.782 1.00 0.00 H new ATOM 0 HD2 PHE A 49 4.961 10.208 -18.081 1.00 0.00 H new ATOM 0 HE1 PHE A 49 9.779 9.772 -19.359 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.686 8.401 -19.658 1.00 0.00 H new ATOM 0 HZ PHE A 49 8.079 8.200 -20.280 1.00 0.00 H new ATOM 447 N ARG A 50 7.190 13.690 -14.090 1.00 0.00 N ATOM 448 CA ARG A 50 8.040 14.820 -13.620 1.00 0.00 C ATOM 449 C ARG A 50 8.540 14.740 -12.150 1.00 0.00 C ATOM 450 O ARG A 50 9.230 15.660 -11.730 1.00 0.00 O ATOM 451 CB ARG A 50 7.290 16.120 -13.820 1.00 0.00 C ATOM 452 CG ARG A 50 7.380 16.510 -15.300 1.00 0.00 C ATOM 453 CD ARG A 50 6.630 17.810 -15.620 1.00 0.00 C ATOM 454 NE ARG A 50 5.180 17.590 -15.680 1.00 0.00 N ATOM 455 CZ ARG A 50 4.230 18.420 -15.240 1.00 0.00 C ATOM 456 NH1 ARG A 50 4.510 19.570 -14.640 1.00 0.00 N ATOM 457 NH2 ARG A 50 2.970 18.190 -15.570 1.00 0.00 N ATOM 0 H ARG A 50 6.188 13.827 -13.955 1.00 0.00 H new ATOM 0 HA ARG A 50 8.945 14.761 -14.225 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.248 16.006 -13.521 1.00 0.00 H new ATOM 0 HB3 ARG A 50 7.717 16.904 -13.195 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.428 16.623 -15.578 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.974 15.702 -15.909 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.855 18.558 -14.860 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.979 18.208 -16.573 1.00 0.00 H new ATOM 0 HE ARG A 50 4.866 16.715 -16.100 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.481 19.849 -14.500 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.754 20.175 -14.319 1.00 0.00 H new ATOM 0 HH21 ARG A 50 2.734 17.387 -16.153 1.00 0.00 H new ATOM 0 HH22 ARG A 50 2.234 18.815 -15.241 1.00 0.00 H new ATOM 464 N SER A 51 8.400 13.590 -11.480 1.00 0.00 N ATOM 465 CA SER A 51 8.660 13.370 -10.030 1.00 0.00 C ATOM 466 C SER A 51 7.940 14.440 -9.160 1.00 0.00 C ATOM 467 O SER A 51 8.540 15.430 -8.730 1.00 0.00 O ATOM 468 CB SER A 51 10.140 13.240 -9.640 1.00 0.00 C ATOM 469 OG SER A 51 10.810 14.500 -9.570 1.00 0.00 O ATOM 0 H SER A 51 8.088 12.738 -11.946 1.00 0.00 H new ATOM 0 HA SER A 51 8.234 12.389 -9.820 1.00 0.00 H new ATOM 0 HB2 SER A 51 10.213 12.741 -8.674 1.00 0.00 H new ATOM 0 HB3 SER A 51 10.647 12.604 -10.366 1.00 0.00 H new ATOM 0 HG SER A 51 10.276 15.125 -9.036 1.00 0.00 H new ATOM 472 N CYS A 52 6.620 14.330 -8.970 1.00 0.00 N ATOM 473 CA CYS A 52 5.990 15.000 -7.820 1.00 0.00 C ATOM 474 C CYS A 52 6.680 14.680 -6.480 1.00 0.00 C ATOM 475 O CYS A 52 6.870 13.520 -6.130 1.00 0.00 O ATOM 476 CB CYS A 52 4.480 14.780 -7.710 1.00 0.00 C ATOM 477 SG CYS A 52 3.930 13.090 -7.290 1.00 0.00 S ATOM 0 H CYS A 52 5.985 13.805 -9.571 1.00 0.00 H new ATOM 0 HA CYS A 52 6.136 16.059 -8.031 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.090 15.463 -6.955 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.024 15.061 -8.660 1.00 0.00 H new ATOM 479 N ASP A 53 7.230 15.730 -5.870 1.00 0.00 N ATOM 480 CA ASP A 53 8.030 15.620 -4.630 1.00 0.00 C ATOM 481 C ASP A 53 7.950 16.910 -3.790 1.00 0.00 C ATOM 482 O ASP A 53 7.460 17.930 -4.270 1.00 0.00 O ATOM 483 CB ASP A 53 9.490 15.260 -4.920 1.00 0.00 C ATOM 484 CG ASP A 53 10.230 16.260 -5.820 1.00 0.00 C ATOM 485 OD1 ASP A 53 10.570 17.330 -5.270 1.00 0.00 O ATOM 486 OD2 ASP A 53 10.550 15.900 -6.970 1.00 0.00 O ATOM 0 H ASP A 53 7.139 16.686 -6.215 1.00 0.00 H new ATOM 0 HA ASP A 53 7.596 14.806 -4.049 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.025 15.179 -3.974 1.00 0.00 H new ATOM 0 HB3 ASP A 53 9.521 14.277 -5.390 1.00 0.00 H new ATOM 488 N LEU A 54 8.710 16.880 -2.700 1.00 0.00 N ATOM 489 CA LEU A 54 8.780 17.970 -1.690 1.00 0.00 C ATOM 490 C LEU A 54 9.020 19.390 -2.220 1.00 0.00 C ATOM 491 O LEU A 54 8.310 20.310 -1.800 1.00 0.00 O ATOM 492 CB LEU A 54 9.710 17.580 -0.530 1.00 0.00 C ATOM 493 CG LEU A 54 10.990 16.830 -0.920 1.00 0.00 C ATOM 494 CD1 LEU A 54 12.040 17.730 -1.580 1.00 0.00 C ATOM 495 CD2 LEU A 54 11.610 16.210 0.340 1.00 0.00 C ATOM 0 H LEU A 54 9.313 16.088 -2.475 1.00 0.00 H new ATOM 0 HA LEU A 54 7.763 18.057 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.992 18.487 0.005 1.00 0.00 H new ATOM 0 HB3 LEU A 54 9.148 16.960 0.168 1.00 0.00 H new ATOM 0 HG LEU A 54 10.702 16.071 -1.647 1.00 0.00 H new ATOM 0 HD11 LEU A 54 12.920 17.138 -1.831 1.00 0.00 H new ATOM 0 HD12 LEU A 54 11.625 18.167 -2.488 1.00 0.00 H new ATOM 0 HD13 LEU A 54 12.322 18.526 -0.891 1.00 0.00 H new ATOM 0 HD21 LEU A 54 12.521 15.675 0.072 1.00 0.00 H new ATOM 0 HD22 LEU A 54 11.849 16.999 1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 54 10.901 15.516 0.791 1.00 0.00 H new ATOM 497 N ARG A 55 9.830 19.510 -3.260 1.00 0.00 N ATOM 498 CA ARG A 55 10.110 20.780 -3.960 1.00 0.00 C ATOM 499 C ARG A 55 9.860 20.570 -5.460 1.00 0.00 C ATOM 500 O ARG A 55 10.750 20.150 -6.210 1.00 0.00 O ATOM 501 CB ARG A 55 11.570 21.230 -3.760 1.00 0.00 C ATOM 502 CG ARG A 55 11.850 22.210 -2.600 1.00 0.00 C ATOM 503 CD ARG A 55 12.110 21.540 -1.250 1.00 0.00 C ATOM 504 NE ARG A 55 10.840 21.310 -0.530 1.00 0.00 N ATOM 505 CZ ARG A 55 10.680 20.790 0.680 1.00 0.00 C ATOM 506 NH1 ARG A 55 11.700 20.360 1.420 1.00 0.00 N ATOM 507 NH2 ARG A 55 9.470 20.770 1.210 1.00 0.00 N ATOM 0 H ARG A 55 10.329 18.715 -3.660 1.00 0.00 H new ATOM 0 HA ARG A 55 9.458 21.552 -3.551 1.00 0.00 H new ATOM 0 HB2 ARG A 55 12.180 20.340 -3.606 1.00 0.00 H new ATOM 0 HB3 ARG A 55 11.911 21.694 -4.685 1.00 0.00 H new ATOM 0 HG2 ARG A 55 12.714 22.822 -2.859 1.00 0.00 H new ATOM 0 HG3 ARG A 55 11.000 22.885 -2.498 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.625 20.591 -1.402 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.767 22.167 -0.648 1.00 0.00 H new ATOM 0 HE ARG A 55 9.988 21.583 -1.020 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.653 20.423 1.061 1.00 0.00 H new ATOM 0 HH12 ARG A 55 11.529 19.967 2.346 1.00 0.00 H new ATOM 0 HH21 ARG A 55 8.679 21.150 0.690 1.00 0.00 H new ATOM 0 HH22 ARG A 55 9.327 20.374 2.139 1.00 0.00 H new ATOM 514 N ARG A 56 8.570 20.580 -5.770 1.00 0.00 N ATOM 515 CA ARG A 56 7.950 20.370 -7.100 1.00 0.00 C ATOM 516 C ARG A 56 6.410 20.300 -7.090 1.00 0.00 C ATOM 517 O ARG A 56 5.760 20.370 -8.130 1.00 0.00 O ATOM 518 CB ARG A 56 8.450 19.100 -7.810 1.00 0.00 C ATOM 519 CG ARG A 56 9.010 19.470 -9.190 1.00 0.00 C ATOM 520 CD ARG A 56 9.680 18.310 -9.930 1.00 0.00 C ATOM 521 NE ARG A 56 10.890 17.870 -9.220 1.00 0.00 N ATOM 522 CZ ARG A 56 12.160 18.040 -9.600 1.00 0.00 C ATOM 523 NH1 ARG A 56 12.490 18.750 -10.680 1.00 0.00 N ATOM 524 NH2 ARG A 56 13.110 17.310 -9.040 1.00 0.00 N ATOM 0 H ARG A 56 7.864 20.747 -5.053 1.00 0.00 H new ATOM 0 HA ARG A 56 8.263 21.263 -7.641 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.221 18.616 -7.211 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.634 18.385 -7.917 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.199 19.858 -9.806 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.734 20.276 -9.071 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.982 17.478 -10.019 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.939 18.619 -10.943 1.00 0.00 H new ATOM 0 HE ARG A 56 10.744 17.380 -8.338 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.762 19.185 -11.247 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.471 18.858 -10.939 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.871 16.624 -8.324 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.082 17.433 -9.324 1.00 0.00 H new ATOM 531 N LEU A 57 5.840 20.080 -5.910 1.00 0.00 N ATOM 532 CA LEU A 57 4.470 19.610 -5.740 1.00 0.00 C ATOM 533 C LEU A 57 3.620 20.360 -4.690 1.00 0.00 C ATOM 534 O LEU A 57 2.460 20.600 -5.010 1.00 0.00 O ATOM 535 CB LEU A 57 4.600 18.090 -5.550 1.00 0.00 C ATOM 536 CG LEU A 57 3.640 17.460 -4.550 1.00 0.00 C ATOM 537 CD1 LEU A 57 2.200 17.510 -5.030 1.00 0.00 C ATOM 538 CD2 LEU A 57 4.020 16.000 -4.360 1.00 0.00 C ATOM 0 H LEU A 57 6.328 20.227 -5.026 1.00 0.00 H new ATOM 0 HA LEU A 57 3.865 19.841 -6.617 1.00 0.00 H new ATOM 0 HB2 LEU A 57 4.454 17.609 -6.517 1.00 0.00 H new ATOM 0 HB3 LEU A 57 5.620 17.869 -5.234 1.00 0.00 H new ATOM 0 HG LEU A 57 3.714 18.023 -3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 57 1.552 17.049 -4.285 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.902 18.548 -5.178 1.00 0.00 H new ATOM 0 HD13 LEU A 57 2.111 16.969 -5.972 1.00 0.00 H new ATOM 0 HD21 LEU A 57 3.339 15.537 -3.645 1.00 0.00 H new ATOM 0 HD22 LEU A 57 3.953 15.479 -5.315 1.00 0.00 H new ATOM 0 HD23 LEU A 57 5.041 15.936 -3.983 1.00 0.00 H new ATOM 540 N GLU A 58 4.130 20.670 -3.490 1.00 0.00 N ATOM 541 CA GLU A 58 3.330 21.100 -2.330 1.00 0.00 C ATOM 542 C GLU A 58 2.200 22.100 -2.600 1.00 0.00 C ATOM 543 O GLU A 58 1.110 21.950 -2.050 1.00 0.00 O ATOM 544 CB GLU A 58 4.320 21.660 -1.310 1.00 0.00 C ATOM 545 CG GLU A 58 4.020 21.250 0.130 1.00 0.00 C ATOM 546 CD GLU A 58 2.630 21.650 0.640 1.00 0.00 C ATOM 547 OE1 GLU A 58 2.500 22.800 1.120 1.00 0.00 O ATOM 548 OE2 GLU A 58 1.730 20.780 0.580 1.00 0.00 O ATOM 0 H GLU A 58 5.130 20.629 -3.292 1.00 0.00 H new ATOM 0 HA GLU A 58 2.784 20.226 -1.974 1.00 0.00 H new ATOM 0 HB2 GLU A 58 5.324 21.326 -1.571 1.00 0.00 H new ATOM 0 HB3 GLU A 58 4.319 22.748 -1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.124 20.168 0.213 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.772 21.694 0.783 1.00 0.00 H new ATOM 550 N MET A 59 2.450 23.040 -3.510 1.00 0.00 N ATOM 551 CA MET A 59 1.460 23.920 -4.160 1.00 0.00 C ATOM 552 C MET A 59 0.150 23.290 -4.680 1.00 0.00 C ATOM 553 O MET A 59 -0.800 24.020 -4.980 1.00 0.00 O ATOM 554 CB MET A 59 2.180 24.690 -5.280 1.00 0.00 C ATOM 555 CG MET A 59 3.090 23.880 -6.200 1.00 0.00 C ATOM 556 SD MET A 59 3.870 24.910 -7.500 1.00 0.00 S ATOM 557 CE MET A 59 4.880 23.700 -8.320 1.00 0.00 C ATOM 0 H MET A 59 3.399 23.224 -3.837 1.00 0.00 H new ATOM 0 HA MET A 59 1.089 24.564 -3.362 1.00 0.00 H new ATOM 0 HB2 MET A 59 1.425 25.179 -5.895 1.00 0.00 H new ATOM 0 HB3 MET A 59 2.777 25.478 -4.821 1.00 0.00 H new ATOM 0 HG2 MET A 59 3.868 23.400 -5.606 1.00 0.00 H new ATOM 0 HG3 MET A 59 2.511 23.085 -6.670 1.00 0.00 H new ATOM 0 HE1 MET A 59 5.828 24.153 -8.609 1.00 0.00 H new ATOM 0 HE2 MET A 59 5.068 22.865 -7.645 1.00 0.00 H new ATOM 0 HE3 MET A 59 4.365 23.338 -9.210 1.00 0.00 H new ATOM 559 N TYR A 60 0.150 21.980 -4.920 1.00 0.00 N ATOM 560 CA TYR A 60 -1.060 21.190 -5.210 1.00 0.00 C ATOM 561 C TYR A 60 -1.130 19.830 -4.490 1.00 0.00 C ATOM 562 O TYR A 60 -1.480 18.790 -5.050 1.00 0.00 O ATOM 563 CB TYR A 60 -1.290 21.060 -6.730 1.00 0.00 C ATOM 564 CG TYR A 60 -0.040 20.840 -7.570 1.00 0.00 C ATOM 565 CD1 TYR A 60 0.590 19.570 -7.620 1.00 0.00 C ATOM 566 CD2 TYR A 60 0.550 21.980 -8.150 1.00 0.00 C ATOM 567 CE1 TYR A 60 1.850 19.460 -8.230 1.00 0.00 C ATOM 568 CE2 TYR A 60 1.810 21.860 -8.760 1.00 0.00 C ATOM 569 CZ TYR A 60 2.450 20.610 -8.790 1.00 0.00 C ATOM 570 OH TYR A 60 3.540 20.490 -9.580 1.00 0.00 O ATOM 0 H TYR A 60 1.003 21.421 -4.920 1.00 0.00 H new ATOM 0 HA TYR A 60 -1.887 21.759 -4.786 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.974 20.230 -6.906 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -1.788 21.963 -7.082 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.108 18.702 -7.196 1.00 0.00 H new ATOM 0 HD2 TYR A 60 0.041 22.932 -8.126 1.00 0.00 H new ATOM 0 HE1 TYR A 60 2.355 18.506 -8.271 1.00 0.00 H new ATOM 0 HE2 TYR A 60 2.284 22.724 -9.203 1.00 0.00 H new ATOM 0 HH TYR A 60 4.321 20.273 -9.029 1.00 0.00 H new ATOM 573 N CYS A 61 -0.720 19.860 -3.220 1.00 0.00 N ATOM 574 CA CYS A 61 -0.880 18.730 -2.290 1.00 0.00 C ATOM 575 C CYS A 61 -1.940 19.100 -1.240 1.00 0.00 C ATOM 576 O CYS A 61 -3.010 18.500 -1.210 1.00 0.00 O ATOM 577 CB CYS A 61 0.490 18.440 -1.650 1.00 0.00 C ATOM 578 SG CYS A 61 0.680 16.760 -0.950 1.00 0.00 S ATOM 0 H CYS A 61 -0.265 20.671 -2.802 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.219 17.830 -2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.264 18.593 -2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.665 19.169 -0.858 1.00 0.00 H new ATOM 580 N ALA A 62 -1.480 19.770 -0.190 1.00 0.00 N ATOM 581 CA ALA A 62 -2.250 20.780 0.550 1.00 0.00 C ATOM 582 C ALA A 62 -1.400 22.040 0.810 1.00 0.00 C ATOM 583 O ALA A 62 -0.530 22.030 1.690 1.00 0.00 O ATOM 584 CB ALA A 62 -2.790 20.210 1.860 1.00 0.00 C ATOM 0 H ALA A 62 -0.542 19.628 0.184 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.101 21.067 -0.067 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.355 20.979 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.442 19.363 1.647 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -1.959 19.880 2.483 1.00 0.00 H new ATOM 586 N PRO A 63 -1.580 23.080 -0.010 1.00 0.00 N ATOM 587 CA PRO A 63 -1.190 24.450 0.370 1.00 0.00 C ATOM 588 C PRO A 63 -2.130 24.970 1.470 1.00 0.00 C ATOM 589 O PRO A 63 -3.330 25.150 1.260 1.00 0.00 O ATOM 590 CB PRO A 63 -1.240 25.260 -0.930 1.00 0.00 C ATOM 591 CG PRO A 63 -2.200 24.470 -1.820 1.00 0.00 C ATOM 592 CD PRO A 63 -1.970 23.010 -1.430 1.00 0.00 C ATOM 0 HA PRO A 63 -0.191 24.519 0.800 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.600 26.274 -0.755 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -0.253 25.346 -1.385 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.235 24.768 -1.650 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.990 24.636 -2.876 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -2.871 22.413 -1.568 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -1.189 22.553 -2.037 1.00 0.00 H new ATOM 593 N LEU A 64 -1.600 24.830 2.680 1.00 0.00 N ATOM 594 CA LEU A 64 -2.210 25.270 3.950 1.00 0.00 C ATOM 595 C LEU A 64 -1.310 26.320 4.620 1.00 0.00 C ATOM 596 O LEU A 64 -0.700 27.140 3.930 1.00 0.00 O ATOM 597 CB LEU A 64 -2.450 24.020 4.830 1.00 0.00 C ATOM 598 CG LEU A 64 -3.710 23.240 4.450 1.00 0.00 C ATOM 599 CD1 LEU A 64 -3.700 21.870 5.130 1.00 0.00 C ATOM 600 CD2 LEU A 64 -4.980 24.010 4.830 1.00 0.00 C ATOM 0 H LEU A 64 -0.692 24.387 2.819 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.173 25.752 3.785 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.586 23.360 4.753 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -2.524 24.328 5.873 1.00 0.00 H new ATOM 0 HG LEU A 64 -3.712 23.106 3.368 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -4.600 21.321 4.855 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -2.821 21.311 4.809 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.671 22.001 6.212 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -5.857 23.428 4.546 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -4.992 24.183 5.906 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.995 24.967 4.308 1.00 0.00 H new ATOM 602 N LYS A 65 -1.190 26.300 5.950 1.00 0.00 N ATOM 603 CA LYS A 65 -0.130 27.040 6.680 1.00 0.00 C ATOM 604 C LYS A 65 1.310 26.790 6.170 1.00 0.00 C ATOM 605 O LYS A 65 2.100 27.730 6.090 1.00 0.00 O ATOM 606 CB LYS A 65 -0.360 26.910 8.200 1.00 0.00 C ATOM 607 CG LYS A 65 0.620 27.700 9.080 1.00 0.00 C ATOM 608 CD LYS A 65 0.570 29.230 8.940 1.00 0.00 C ATOM 609 CE LYS A 65 -0.680 29.900 9.520 1.00 0.00 C ATOM 610 NZ LYS A 65 -1.800 29.860 8.560 1.00 0.00 N ATOM 0 H LYS A 65 -1.818 25.775 6.559 1.00 0.00 H new ATOM 0 HA LYS A 65 -0.226 28.100 6.446 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -1.374 27.239 8.427 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -0.299 25.856 8.472 1.00 0.00 H new ATOM 0 HG2 LYS A 65 0.429 27.444 10.122 1.00 0.00 H new ATOM 0 HG3 LYS A 65 1.632 27.367 8.851 1.00 0.00 H new ATOM 0 HD2 LYS A 65 1.448 29.652 9.429 1.00 0.00 H new ATOM 0 HD3 LYS A 65 0.641 29.484 7.882 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -0.970 29.398 10.443 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -0.455 30.935 9.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -2.230 30.804 8.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -1.446 29.570 7.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -2.514 29.178 8.887 1.00 0.00 H new ATOM 614 N PRO A 66 1.610 25.560 5.760 1.00 0.00 N ATOM 615 CA PRO A 66 2.670 25.260 4.780 1.00 0.00 C ATOM 616 C PRO A 66 2.120 25.320 3.350 1.00 0.00 C ATOM 617 O PRO A 66 1.190 24.600 2.980 1.00 0.00 O ATOM 618 CB PRO A 66 3.180 23.870 5.150 1.00 0.00 C ATOM 619 CG PRO A 66 1.980 23.200 5.830 1.00 0.00 C ATOM 620 CD PRO A 66 1.210 24.350 6.490 1.00 0.00 C ATOM 0 HA PRO A 66 3.480 25.988 4.808 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.500 23.315 4.268 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.038 23.925 5.820 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.359 22.673 5.106 1.00 0.00 H new ATOM 0 HG3 PRO A 66 2.303 22.466 6.568 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.134 24.190 6.425 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.457 24.431 7.549 1.00 0.00 H new ATOM 621 N ALA A 67 2.480 26.440 2.740 1.00 0.00 N ATOM 622 CA ALA A 67 2.200 26.750 1.330 1.00 0.00 C ATOM 623 C ALA A 67 3.480 27.260 0.650 1.00 0.00 C ATOM 624 O ALA A 67 4.180 28.120 1.180 1.00 0.00 O ATOM 625 CB ALA A 67 1.100 27.810 1.240 1.00 0.00 C ATOM 0 H ALA A 67 2.989 27.184 3.218 1.00 0.00 H new ATOM 0 HA ALA A 67 1.862 25.847 0.822 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.897 28.036 0.193 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.193 27.434 1.713 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.426 28.717 1.750 1.00 0.00 H new ATOM 627 N LYS A 68 3.780 26.670 -0.510 1.00 0.00 N ATOM 628 CA LYS A 68 5.060 26.870 -1.210 1.00 0.00 C ATOM 629 C LYS A 68 4.850 26.820 -2.740 1.00 0.00 C ATOM 630 O LYS A 68 3.890 26.220 -3.210 1.00 0.00 O ATOM 631 CB LYS A 68 6.000 25.750 -0.750 1.00 0.00 C ATOM 632 CG LYS A 68 7.480 26.050 -1.030 1.00 0.00 C ATOM 633 CD LYS A 68 8.410 25.030 -0.380 1.00 0.00 C ATOM 634 CE LYS A 68 8.580 23.720 -1.150 1.00 0.00 C ATOM 635 NZ LYS A 68 7.370 22.890 -1.210 1.00 0.00 N ATOM 0 H LYS A 68 3.143 26.038 -0.995 1.00 0.00 H new ATOM 0 HA LYS A 68 5.486 27.846 -0.977 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.865 25.587 0.319 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.723 24.823 -1.251 1.00 0.00 H new ATOM 0 HG2 LYS A 68 7.649 26.059 -2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.723 27.047 -0.661 1.00 0.00 H new ATOM 0 HD2 LYS A 68 9.391 25.487 -0.251 1.00 0.00 H new ATOM 0 HD3 LYS A 68 8.032 24.801 0.616 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.899 23.949 -2.167 1.00 0.00 H new ATOM 0 HE3 LYS A 68 9.380 23.142 -0.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.615 21.944 -1.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 6.958 22.807 -0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.678 23.331 -1.849 1.00 0.00 H new ATOM 639 N SER A 69 5.730 27.510 -3.470 1.00 0.00 N ATOM 640 CA SER A 69 5.710 27.550 -4.950 1.00 0.00 C ATOM 641 C SER A 69 6.410 26.330 -5.610 1.00 0.00 C ATOM 642 O SER A 69 6.890 26.390 -6.740 1.00 0.00 O ATOM 643 CB SER A 69 6.340 28.870 -5.410 1.00 0.00 C ATOM 644 OG SER A 69 6.280 28.980 -6.840 1.00 0.00 O ATOM 0 H SER A 69 6.483 28.062 -3.058 1.00 0.00 H new ATOM 0 HA SER A 69 4.672 27.492 -5.276 1.00 0.00 H new ATOM 0 HB2 SER A 69 5.817 29.709 -4.952 1.00 0.00 H new ATOM 0 HB3 SER A 69 7.377 28.921 -5.078 1.00 0.00 H new ATOM 0 HG SER A 69 6.614 28.153 -7.246 1.00 0.00 H new ATOM 647 N ALA A 70 6.300 25.200 -4.920 1.00 0.00 N ATOM 648 CA ALA A 70 7.010 23.930 -5.130 1.00 0.00 C ATOM 649 C ALA A 70 6.410 22.940 -4.100 1.00 0.00 C ATOM 650 O ALA A 70 5.520 23.400 -3.350 1.00 0.00 O ATOM 651 CB ALA A 70 8.510 24.110 -4.880 1.00 0.00 C ATOM 652 OXT ALA A 70 6.800 21.750 -4.040 1.00 0.00 O ATOM 0 H ALA A 70 5.658 25.137 -4.130 1.00 0.00 H new ATOM 0 HA ALA A 70 6.895 23.569 -6.152 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.022 23.161 -5.039 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.907 24.856 -5.568 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.671 24.441 -3.854 1.00 0.00 H new