USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=9 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 40 GLN : amide:sc= 0.325! C(o=3.4!,f=-3.4!) USER MOD Set 1.2: A 41 THR OG1 : rot -69:sc= 1.81 USER MOD Set 1.3: A 60 TYR OH : rot -174:sc= 1.24 USER MOD Set 2.1: A 4 THR OG1 : rot -104:sc= 2.1 USER MOD Set 2.2: A 51 SER OG : rot 72:sc= 1.18 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 24 TYR OH : rot 168:sc=-0.00975 USER MOD Single : A 26 ASN : amide:sc= -1.62! C(o=-1.6!,f=-7!) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= 1.21 (180deg=1.21) USER MOD Single : A 29 THR OG1 : rot -13:sc= 0.0354 USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 166:sc= -0.76 (180deg=-1.48!) USER MOD Single : A 69 SER OG : rot -53:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 3 10.770 10.290 -9.540 1.00 0.00 N ATOM 16 CA GLU A 3 9.760 9.230 -9.370 1.00 0.00 C ATOM 17 C GLU A 3 8.630 9.340 -10.410 1.00 0.00 C ATOM 18 O GLU A 3 7.790 10.240 -10.350 1.00 0.00 O ATOM 19 CB GLU A 3 9.200 9.210 -7.940 1.00 0.00 C ATOM 20 CG GLU A 3 8.750 10.520 -7.270 1.00 0.00 C ATOM 21 CD GLU A 3 9.850 11.290 -6.530 1.00 0.00 C ATOM 22 OE1 GLU A 3 10.860 10.670 -6.130 1.00 0.00 O ATOM 23 OE2 GLU A 3 9.630 12.500 -6.290 1.00 0.00 O ATOM 0 HA GLU A 3 10.265 8.280 -9.541 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.345 8.534 -7.937 1.00 0.00 H new ATOM 0 HB3 GLU A 3 9.961 8.764 -7.300 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.324 11.171 -8.033 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.951 10.292 -6.564 1.00 0.00 H new ATOM 25 N THR A 4 8.780 8.560 -11.470 1.00 0.00 N ATOM 26 CA THR A 4 7.720 8.340 -12.480 1.00 0.00 C ATOM 27 C THR A 4 6.640 7.410 -11.900 1.00 0.00 C ATOM 28 O THR A 4 6.660 6.200 -12.070 1.00 0.00 O ATOM 29 CB THR A 4 8.310 7.790 -13.790 1.00 0.00 C ATOM 30 OG1 THR A 4 9.430 8.600 -14.180 1.00 0.00 O ATOM 31 CG2 THR A 4 7.290 7.790 -14.930 1.00 0.00 C ATOM 0 H THR A 4 9.642 8.052 -11.668 1.00 0.00 H new ATOM 0 HA THR A 4 7.253 9.294 -12.724 1.00 0.00 H new ATOM 0 HB THR A 4 8.613 6.759 -13.605 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.167 9.189 -14.918 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.754 7.393 -15.833 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.438 7.168 -14.656 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.950 8.809 -15.114 1.00 0.00 H new ATOM 34 N LEU A 5 5.760 8.040 -11.140 1.00 0.00 N ATOM 35 CA LEU A 5 4.770 7.350 -10.290 1.00 0.00 C ATOM 36 C LEU A 5 3.330 7.590 -10.750 1.00 0.00 C ATOM 37 O LEU A 5 2.930 8.720 -11.010 1.00 0.00 O ATOM 38 CB LEU A 5 5.000 7.820 -8.840 1.00 0.00 C ATOM 39 CG LEU A 5 5.710 6.770 -7.970 1.00 0.00 C ATOM 40 CD1 LEU A 5 7.050 6.270 -8.530 1.00 0.00 C ATOM 41 CD2 LEU A 5 5.900 7.340 -6.570 1.00 0.00 C ATOM 0 H LEU A 5 5.702 9.057 -11.086 1.00 0.00 H new ATOM 0 HA LEU A 5 4.910 6.272 -10.365 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.593 8.735 -8.851 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.039 8.068 -8.388 1.00 0.00 H new ATOM 0 HG LEU A 5 5.066 5.890 -7.956 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.476 5.533 -7.849 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.888 5.812 -9.506 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.737 7.110 -8.633 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.403 6.604 -5.943 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.505 8.245 -6.625 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.928 7.580 -6.140 1.00 0.00 H new ATOM 43 N CYS A 6 2.580 6.500 -10.860 1.00 0.00 N ATOM 44 CA CYS A 6 1.250 6.490 -11.510 1.00 0.00 C ATOM 45 C CYS A 6 0.070 6.210 -10.570 1.00 0.00 C ATOM 46 O CYS A 6 0.100 5.300 -9.750 1.00 0.00 O ATOM 47 CB CYS A 6 1.280 5.480 -12.660 1.00 0.00 C ATOM 48 SG CYS A 6 2.460 5.940 -13.990 1.00 0.00 S ATOM 0 H CYS A 6 2.867 5.588 -10.504 1.00 0.00 H new ATOM 0 HA CYS A 6 1.070 7.502 -11.874 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.548 4.499 -12.268 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.280 5.391 -13.084 1.00 0.00 H new ATOM 50 N GLY A 7 -0.930 7.090 -10.680 1.00 0.00 N ATOM 51 CA GLY A 7 -2.230 6.990 -9.980 1.00 0.00 C ATOM 52 C GLY A 7 -2.070 6.950 -8.450 1.00 0.00 C ATOM 53 O GLY A 7 -1.480 7.850 -7.850 1.00 0.00 O ATOM 0 H GLY A 7 -0.863 7.917 -11.273 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.854 7.840 -10.255 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.750 6.092 -10.312 1.00 0.00 H new ATOM 55 N ALA A 8 -2.520 5.850 -7.860 1.00 0.00 N ATOM 56 CA ALA A 8 -2.220 5.500 -6.450 1.00 0.00 C ATOM 57 C ALA A 8 -0.780 5.810 -5.980 1.00 0.00 C ATOM 58 O ALA A 8 -0.610 6.510 -4.980 1.00 0.00 O ATOM 59 CB ALA A 8 -2.520 4.010 -6.220 1.00 0.00 C ATOM 0 H ALA A 8 -3.106 5.164 -8.335 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.864 6.143 -5.850 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.300 3.750 -5.184 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.572 3.814 -6.428 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.901 3.407 -6.884 1.00 0.00 H new ATOM 61 N GLU A 9 0.210 5.520 -6.820 1.00 0.00 N ATOM 62 CA GLU A 9 1.630 5.760 -6.520 1.00 0.00 C ATOM 63 C GLU A 9 2.070 7.210 -6.340 1.00 0.00 C ATOM 64 O GLU A 9 2.800 7.540 -5.420 1.00 0.00 O ATOM 65 CB GLU A 9 2.410 5.100 -7.650 1.00 0.00 C ATOM 66 CG GLU A 9 2.330 3.570 -7.720 1.00 0.00 C ATOM 67 CD GLU A 9 3.100 3.020 -8.930 1.00 0.00 C ATOM 68 OE1 GLU A 9 3.090 3.700 -9.990 1.00 0.00 O ATOM 69 OE2 GLU A 9 3.660 1.920 -8.780 1.00 0.00 O ATOM 0 H GLU A 9 0.054 5.107 -7.740 1.00 0.00 H new ATOM 0 HA GLU A 9 1.826 5.339 -5.534 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.053 5.506 -8.596 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.458 5.385 -7.556 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.736 3.141 -6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.286 3.262 -7.781 1.00 0.00 H new ATOM 71 N LEU A 10 1.420 8.080 -7.100 1.00 0.00 N ATOM 72 CA LEU A 10 1.620 9.540 -7.000 1.00 0.00 C ATOM 73 C LEU A 10 0.810 10.210 -5.870 1.00 0.00 C ATOM 74 O LEU A 10 1.280 11.170 -5.280 1.00 0.00 O ATOM 75 CB LEU A 10 1.560 10.300 -8.330 1.00 0.00 C ATOM 76 CG LEU A 10 0.280 10.140 -9.160 1.00 0.00 C ATOM 77 CD1 LEU A 10 -0.910 10.900 -8.560 1.00 0.00 C ATOM 78 CD2 LEU A 10 0.520 10.680 -10.570 1.00 0.00 C ATOM 0 H LEU A 10 0.737 7.806 -7.806 1.00 0.00 H new ATOM 0 HA LEU A 10 2.663 9.627 -6.697 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.700 11.361 -8.122 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.404 9.981 -8.942 1.00 0.00 H new ATOM 0 HG LEU A 10 0.039 9.077 -9.171 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.789 10.753 -9.187 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.113 10.525 -7.557 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.675 11.963 -8.509 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.388 10.568 -11.162 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.789 11.735 -10.515 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.331 10.123 -11.040 1.00 0.00 H new ATOM 80 N VAL A 11 -0.330 9.620 -5.520 1.00 0.00 N ATOM 81 CA VAL A 11 -1.070 9.950 -4.280 1.00 0.00 C ATOM 82 C VAL A 11 -0.230 9.550 -3.040 1.00 0.00 C ATOM 83 O VAL A 11 -0.120 10.300 -2.080 1.00 0.00 O ATOM 84 CB VAL A 11 -2.460 9.290 -4.260 1.00 0.00 C ATOM 85 CG1 VAL A 11 -3.280 9.730 -3.040 1.00 0.00 C ATOM 86 CG2 VAL A 11 -3.280 9.630 -5.510 1.00 0.00 C ATOM 0 H VAL A 11 -0.777 8.896 -6.082 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.234 11.027 -4.251 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.270 8.217 -4.222 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.255 9.243 -3.062 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -2.754 9.449 -2.128 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.415 10.811 -3.063 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.253 9.142 -5.451 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.419 10.709 -5.572 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.752 9.281 -6.397 1.00 0.00 H new ATOM 88 N ASP A 12 0.380 8.370 -3.130 1.00 0.00 N ATOM 89 CA ASP A 12 1.390 7.900 -2.150 1.00 0.00 C ATOM 90 C ASP A 12 2.620 8.820 -2.070 1.00 0.00 C ATOM 91 O ASP A 12 3.080 9.120 -0.970 1.00 0.00 O ATOM 92 CB ASP A 12 1.840 6.460 -2.460 1.00 0.00 C ATOM 93 CG ASP A 12 0.710 5.420 -2.520 1.00 0.00 C ATOM 94 OD1 ASP A 12 -0.300 5.590 -1.810 1.00 0.00 O ATOM 95 OD2 ASP A 12 0.850 4.510 -3.370 1.00 0.00 O ATOM 0 H ASP A 12 0.197 7.704 -3.880 1.00 0.00 H new ATOM 0 HA ASP A 12 0.897 7.924 -1.178 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.365 6.458 -3.415 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.558 6.149 -1.701 1.00 0.00 H new ATOM 97 N ALA A 13 3.120 9.280 -3.210 1.00 0.00 N ATOM 98 CA ALA A 13 4.150 10.350 -3.270 1.00 0.00 C ATOM 99 C ALA A 13 3.710 11.670 -2.590 1.00 0.00 C ATOM 100 O ALA A 13 4.460 12.210 -1.780 1.00 0.00 O ATOM 101 CB ALA A 13 4.580 10.600 -4.720 1.00 0.00 C ATOM 0 H ALA A 13 2.834 8.933 -4.126 1.00 0.00 H new ATOM 0 HA ALA A 13 5.004 9.988 -2.698 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.334 11.386 -4.745 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.996 9.684 -5.139 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.715 10.908 -5.308 1.00 0.00 H new ATOM 103 N LEU A 14 2.490 12.120 -2.880 1.00 0.00 N ATOM 104 CA LEU A 14 1.820 13.200 -2.130 1.00 0.00 C ATOM 105 C LEU A 14 1.780 13.030 -0.590 1.00 0.00 C ATOM 106 O LEU A 14 2.190 13.930 0.140 1.00 0.00 O ATOM 107 CB LEU A 14 0.410 13.460 -2.670 1.00 0.00 C ATOM 108 CG LEU A 14 0.430 14.160 -4.030 1.00 0.00 C ATOM 109 CD1 LEU A 14 -0.940 14.050 -4.690 1.00 0.00 C ATOM 110 CD2 LEU A 14 0.850 15.630 -3.890 1.00 0.00 C ATOM 0 H LEU A 14 1.929 11.748 -3.646 1.00 0.00 H new ATOM 0 HA LEU A 14 2.456 14.068 -2.302 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.123 12.513 -2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.143 14.072 -1.957 1.00 0.00 H new ATOM 0 HG LEU A 14 1.167 13.666 -4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.919 14.551 -5.658 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -1.193 12.999 -4.830 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.689 14.522 -4.054 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.855 16.102 -4.872 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.145 16.150 -3.241 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.849 15.683 -3.456 1.00 0.00 H new ATOM 112 N GLN A 15 1.370 11.850 -0.130 1.00 0.00 N ATOM 113 CA GLN A 15 1.480 11.400 1.270 1.00 0.00 C ATOM 114 C GLN A 15 2.930 11.490 1.810 1.00 0.00 C ATOM 115 O GLN A 15 3.170 12.200 2.780 1.00 0.00 O ATOM 116 CB GLN A 15 0.920 9.990 1.200 1.00 0.00 C ATOM 117 CG GLN A 15 0.920 9.260 2.530 1.00 0.00 C ATOM 118 CD GLN A 15 0.490 7.790 2.390 1.00 0.00 C ATOM 119 OE1 GLN A 15 0.810 7.080 1.450 1.00 0.00 O ATOM 120 NE2 GLN A 15 -0.220 7.300 3.380 1.00 0.00 N ATOM 0 H GLN A 15 0.937 11.153 -0.735 1.00 0.00 H new ATOM 0 HA GLN A 15 0.938 12.022 1.982 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.101 10.034 0.821 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.502 9.414 0.481 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.918 9.304 2.966 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.248 9.769 3.221 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.484 7.898 4.163 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.507 6.321 3.366 1.00 0.00 H new ATOM 124 N PHE A 16 3.870 10.930 1.050 1.00 0.00 N ATOM 125 CA PHE A 16 5.310 10.890 1.360 1.00 0.00 C ATOM 126 C PHE A 16 5.960 12.260 1.590 1.00 0.00 C ATOM 127 O PHE A 16 6.900 12.360 2.370 1.00 0.00 O ATOM 128 CB PHE A 16 5.980 10.060 0.240 1.00 0.00 C ATOM 129 CG PHE A 16 7.460 10.350 -0.050 1.00 0.00 C ATOM 130 CD1 PHE A 16 8.470 9.810 0.790 1.00 0.00 C ATOM 131 CD2 PHE A 16 7.780 11.140 -1.170 1.00 0.00 C ATOM 132 CE1 PHE A 16 9.820 10.090 0.490 1.00 0.00 C ATOM 133 CE2 PHE A 16 9.130 11.420 -1.460 1.00 0.00 C ATOM 134 CZ PHE A 16 10.140 10.890 -0.630 1.00 0.00 C ATOM 0 H PHE A 16 3.647 10.472 0.166 1.00 0.00 H new ATOM 0 HA PHE A 16 5.459 10.416 2.330 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.885 9.005 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.417 10.216 -0.680 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.210 9.198 1.641 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.996 11.529 -1.803 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.607 9.694 1.115 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.389 12.034 -2.310 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.176 11.099 -0.854 1.00 0.00 H new ATOM 136 N VAL A 17 5.550 13.270 0.810 1.00 0.00 N ATOM 137 CA VAL A 17 6.010 14.640 0.970 1.00 0.00 C ATOM 138 C VAL A 17 5.260 15.440 2.050 1.00 0.00 C ATOM 139 O VAL A 17 5.850 15.830 3.050 1.00 0.00 O ATOM 140 CB VAL A 17 5.930 15.320 -0.400 1.00 0.00 C ATOM 141 CG1 VAL A 17 7.110 14.920 -1.300 1.00 0.00 C ATOM 142 CG2 VAL A 17 4.620 15.280 -1.190 1.00 0.00 C ATOM 0 H VAL A 17 4.884 13.149 0.047 1.00 0.00 H new ATOM 0 HA VAL A 17 7.037 14.614 1.333 1.00 0.00 H new ATOM 0 HB VAL A 17 5.982 16.367 -0.103 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.019 15.422 -2.263 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.046 15.214 -0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.103 13.841 -1.451 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.748 15.811 -2.133 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.348 14.244 -1.391 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.830 15.757 -0.609 1.00 0.00 H new ATOM 144 N CYS A 18 3.940 15.560 1.870 1.00 0.00 N ATOM 145 CA CYS A 18 3.090 16.480 2.650 1.00 0.00 C ATOM 146 C CYS A 18 2.510 15.870 3.930 1.00 0.00 C ATOM 147 O CYS A 18 2.690 16.450 5.010 1.00 0.00 O ATOM 148 CB CYS A 18 1.930 16.960 1.770 1.00 0.00 C ATOM 149 SG CYS A 18 2.380 17.910 0.270 1.00 0.00 S ATOM 0 H CYS A 18 3.424 15.020 1.176 1.00 0.00 H new ATOM 0 HA CYS A 18 3.738 17.300 2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.353 16.088 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.272 17.578 2.381 1.00 0.00 H new ATOM 151 N GLY A 19 2.060 14.620 3.840 1.00 0.00 N ATOM 152 CA GLY A 19 0.960 14.010 4.620 1.00 0.00 C ATOM 153 C GLY A 19 0.210 14.950 5.570 1.00 0.00 C ATOM 154 O GLY A 19 -0.790 15.570 5.220 1.00 0.00 O ATOM 0 H GLY A 19 2.472 13.957 3.183 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.241 13.581 3.922 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.369 13.185 5.204 1.00 0.00 H new ATOM 156 N ASP A 20 0.870 15.170 6.700 1.00 0.00 N ATOM 157 CA ASP A 20 0.420 16.070 7.790 1.00 0.00 C ATOM 158 C ASP A 20 0.090 17.510 7.350 1.00 0.00 C ATOM 159 O ASP A 20 -0.920 18.060 7.760 1.00 0.00 O ATOM 160 CB ASP A 20 1.430 16.070 8.950 1.00 0.00 C ATOM 161 CG ASP A 20 2.850 16.460 8.520 1.00 0.00 C ATOM 162 OD1 ASP A 20 3.540 15.560 8.000 1.00 0.00 O ATOM 163 OD2 ASP A 20 3.190 17.660 8.660 1.00 0.00 O ATOM 0 H ASP A 20 1.762 14.720 6.904 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.529 15.653 8.128 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.088 16.762 9.720 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.454 15.078 9.401 1.00 0.00 H new ATOM 165 N ARG A 21 0.880 18.040 6.410 1.00 0.00 N ATOM 166 CA ARG A 21 0.760 19.410 5.880 1.00 0.00 C ATOM 167 C ARG A 21 -0.400 19.610 4.870 1.00 0.00 C ATOM 168 O ARG A 21 -0.480 20.650 4.220 1.00 0.00 O ATOM 169 CB ARG A 21 2.080 19.780 5.200 1.00 0.00 C ATOM 170 CG ARG A 21 2.710 21.030 5.830 1.00 0.00 C ATOM 171 CD ARG A 21 4.030 21.430 5.150 1.00 0.00 C ATOM 172 NE ARG A 21 3.800 22.000 3.810 1.00 0.00 N ATOM 173 CZ ARG A 21 4.720 22.240 2.880 1.00 0.00 C ATOM 174 NH1 ARG A 21 6.010 21.970 3.030 1.00 0.00 N ATOM 175 NH2 ARG A 21 4.380 22.820 1.740 1.00 0.00 N ATOM 0 H ARG A 21 1.643 17.516 5.982 1.00 0.00 H new ATOM 0 HA ARG A 21 0.534 20.055 6.729 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.775 18.944 5.275 1.00 0.00 H new ATOM 0 HB3 ARG A 21 1.906 19.955 4.138 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.006 21.860 5.766 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.891 20.847 6.889 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.554 22.157 5.770 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.677 20.557 5.068 1.00 0.00 H new ATOM 0 HE ARG A 21 2.836 22.234 3.572 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.346 21.554 3.898 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.666 22.179 2.277 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.409 23.085 1.572 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.089 23.002 1.029 1.00 0.00 H new ATOM 182 N GLY A 22 -1.300 18.620 4.770 1.00 0.00 N ATOM 183 CA GLY A 22 -2.340 18.540 3.720 1.00 0.00 C ATOM 184 C GLY A 22 -1.760 18.560 2.300 1.00 0.00 C ATOM 185 O GLY A 22 -0.560 18.770 2.120 1.00 0.00 O ATOM 0 H GLY A 22 -1.330 17.838 5.424 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.918 17.626 3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.031 19.375 3.836 1.00 0.00 H new ATOM 187 N PHE A 23 -2.580 18.230 1.310 1.00 0.00 N ATOM 188 CA PHE A 23 -2.240 18.450 -0.110 1.00 0.00 C ATOM 189 C PHE A 23 -3.430 18.790 -1.020 1.00 0.00 C ATOM 190 O PHE A 23 -4.590 18.520 -0.700 1.00 0.00 O ATOM 191 CB PHE A 23 -1.430 17.290 -0.710 1.00 0.00 C ATOM 192 CG PHE A 23 -1.850 15.880 -0.290 1.00 0.00 C ATOM 193 CD1 PHE A 23 -1.180 15.270 0.790 1.00 0.00 C ATOM 194 CD2 PHE A 23 -2.710 15.130 -1.130 1.00 0.00 C ATOM 195 CE1 PHE A 23 -1.340 13.890 1.030 1.00 0.00 C ATOM 196 CE2 PHE A 23 -2.870 13.740 -0.900 1.00 0.00 C ATOM 197 CZ PHE A 23 -2.170 13.140 0.170 1.00 0.00 C ATOM 0 H PHE A 23 -3.496 17.805 1.456 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.615 19.343 -0.082 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.492 17.356 -1.796 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.383 17.429 -0.441 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.544 15.860 1.434 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.239 15.613 -1.938 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.836 13.415 1.858 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.516 13.150 -1.533 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.273 12.078 0.335 1.00 0.00 H new ATOM 199 N TYR A 24 -3.090 19.490 -2.090 1.00 0.00 N ATOM 200 CA TYR A 24 -3.940 19.670 -3.280 1.00 0.00 C ATOM 201 C TYR A 24 -3.480 18.690 -4.370 1.00 0.00 C ATOM 202 O TYR A 24 -2.400 18.830 -4.940 1.00 0.00 O ATOM 203 CB TYR A 24 -3.840 21.110 -3.820 1.00 0.00 C ATOM 204 CG TYR A 24 -4.110 22.200 -2.770 1.00 0.00 C ATOM 205 CD1 TYR A 24 -5.400 22.330 -2.210 1.00 0.00 C ATOM 206 CD2 TYR A 24 -3.040 23.030 -2.400 1.00 0.00 C ATOM 207 CE1 TYR A 24 -5.610 23.330 -1.230 1.00 0.00 C ATOM 208 CE2 TYR A 24 -3.260 24.030 -1.420 1.00 0.00 C ATOM 209 CZ TYR A 24 -4.540 24.160 -0.850 1.00 0.00 C ATOM 210 OH TYR A 24 -4.720 25.030 0.180 1.00 0.00 O ATOM 0 H TYR A 24 -2.192 19.967 -2.168 1.00 0.00 H new ATOM 0 HA TYR A 24 -4.976 19.478 -3.002 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.844 21.261 -4.236 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -4.549 21.228 -4.640 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.206 21.683 -2.522 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.067 22.909 -2.854 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -6.583 23.454 -0.778 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.456 24.683 -1.115 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.853 25.395 0.455 1.00 0.00 H new ATOM 213 N PHE A 25 -4.240 17.600 -4.510 1.00 0.00 N ATOM 214 CA PHE A 25 -4.090 16.650 -5.630 1.00 0.00 C ATOM 215 C PHE A 25 -4.530 17.290 -6.960 1.00 0.00 C ATOM 216 O PHE A 25 -5.600 17.020 -7.510 1.00 0.00 O ATOM 217 CB PHE A 25 -4.860 15.380 -5.230 1.00 0.00 C ATOM 218 CG PHE A 25 -4.940 14.220 -6.220 1.00 0.00 C ATOM 219 CD1 PHE A 25 -3.900 13.940 -7.140 1.00 0.00 C ATOM 220 CD2 PHE A 25 -6.070 13.370 -6.120 1.00 0.00 C ATOM 221 CE1 PHE A 25 -3.990 12.800 -7.970 1.00 0.00 C ATOM 222 CE2 PHE A 25 -6.160 12.220 -6.950 1.00 0.00 C ATOM 223 CZ PHE A 25 -5.120 11.950 -7.860 1.00 0.00 C ATOM 0 H PHE A 25 -4.978 17.346 -3.853 1.00 0.00 H new ATOM 0 HA PHE A 25 -3.051 16.377 -5.812 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.412 14.999 -4.312 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.880 15.677 -4.987 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.043 14.594 -7.207 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.858 13.595 -5.417 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.207 12.578 -8.680 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.014 11.562 -6.884 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.184 11.075 -8.489 1.00 0.00 H new ATOM 225 N ASN A 26 -3.670 18.190 -7.410 1.00 0.00 N ATOM 226 CA ASN A 26 -3.740 18.900 -8.710 1.00 0.00 C ATOM 227 C ASN A 26 -2.970 18.110 -9.770 1.00 0.00 C ATOM 228 O ASN A 26 -1.770 18.290 -9.980 1.00 0.00 O ATOM 229 CB ASN A 26 -3.210 20.310 -8.430 1.00 0.00 C ATOM 230 CG ASN A 26 -2.870 21.170 -9.650 1.00 0.00 C ATOM 231 OD1 ASN A 26 -1.840 21.830 -9.710 1.00 0.00 O ATOM 232 ND2 ASN A 26 -3.820 21.360 -10.530 1.00 0.00 N ATOM 0 H ASN A 26 -2.857 18.471 -6.862 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.746 18.984 -9.121 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.953 20.841 -7.835 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.314 20.221 -7.816 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.702 22.057 -11.265 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.678 20.811 -10.481 1.00 0.00 H new ATOM 236 N LYS A 27 -3.660 17.080 -10.270 1.00 0.00 N ATOM 237 CA LYS A 27 -3.810 16.870 -11.730 1.00 0.00 C ATOM 238 C LYS A 27 -4.530 18.140 -12.250 1.00 0.00 C ATOM 239 O LYS A 27 -5.300 18.660 -11.450 1.00 0.00 O ATOM 240 CB LYS A 27 -4.610 15.570 -11.950 1.00 0.00 C ATOM 241 CG LYS A 27 -6.160 15.630 -12.000 1.00 0.00 C ATOM 242 CD LYS A 27 -6.870 16.000 -10.700 1.00 0.00 C ATOM 243 CE LYS A 27 -6.970 14.830 -9.710 1.00 0.00 C ATOM 244 NZ LYS A 27 -7.610 15.310 -8.480 1.00 0.00 N ATOM 0 H LYS A 27 -4.125 16.377 -9.696 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.871 16.744 -12.269 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.269 15.130 -12.887 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.335 14.878 -11.154 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.449 16.352 -12.764 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.529 14.657 -12.325 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.338 16.825 -10.225 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.873 16.359 -10.931 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.549 14.015 -10.145 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.978 14.434 -9.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.731 14.516 -7.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.013 16.039 -8.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.540 15.715 -8.708 1.00 0.00 H new ATOM 248 N PRO A 28 -4.260 18.660 -13.470 1.00 0.00 N ATOM 249 CA PRO A 28 -4.360 20.100 -13.830 1.00 0.00 C ATOM 250 C PRO A 28 -5.730 20.800 -13.760 1.00 0.00 C ATOM 251 O PRO A 28 -6.070 21.690 -14.550 1.00 0.00 O ATOM 252 CB PRO A 28 -3.730 20.180 -15.230 1.00 0.00 C ATOM 253 CG PRO A 28 -4.070 18.820 -15.840 1.00 0.00 C ATOM 254 CD PRO A 28 -3.920 17.850 -14.660 1.00 0.00 C ATOM 0 HA PRO A 28 -3.848 20.673 -13.057 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.148 21.000 -15.814 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -2.653 20.341 -15.179 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.081 18.804 -16.247 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.394 18.566 -16.657 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -4.588 16.995 -14.762 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -2.905 17.457 -14.596 1.00 0.00 H new ATOM 255 N THR A 29 -6.380 20.590 -12.630 1.00 0.00 N ATOM 256 CA THR A 29 -7.760 20.970 -12.280 1.00 0.00 C ATOM 257 C THR A 29 -7.810 21.230 -10.770 1.00 0.00 C ATOM 258 O THR A 29 -6.780 21.280 -10.090 1.00 0.00 O ATOM 259 CB THR A 29 -8.730 19.830 -12.640 1.00 0.00 C ATOM 260 OG1 THR A 29 -8.290 18.600 -12.040 1.00 0.00 O ATOM 261 CG2 THR A 29 -8.940 19.670 -14.140 1.00 0.00 C ATOM 0 H THR A 29 -5.925 20.106 -11.856 1.00 0.00 H new ATOM 0 HA THR A 29 -8.055 21.862 -12.833 1.00 0.00 H new ATOM 0 HB THR A 29 -9.705 20.099 -12.233 1.00 0.00 H new ATOM 0 HG1 THR A 29 -7.370 18.704 -11.719 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.634 18.850 -14.325 1.00 0.00 H new ATOM 0 HG22 THR A 29 -9.351 20.592 -14.550 1.00 0.00 H new ATOM 0 HG23 THR A 29 -7.986 19.453 -14.620 1.00 0.00 H new ATOM 352 N PRO A 39 -3.130 25.000 -9.260 1.00 0.00 N ATOM 353 CA PRO A 39 -2.410 25.270 -7.990 1.00 0.00 C ATOM 354 C PRO A 39 -0.890 25.180 -8.110 1.00 0.00 C ATOM 355 O PRO A 39 -0.180 25.900 -7.410 1.00 0.00 O ATOM 356 CB PRO A 39 -2.990 24.240 -7.020 1.00 0.00 C ATOM 357 CG PRO A 39 -4.440 24.150 -7.460 1.00 0.00 C ATOM 358 CD PRO A 39 -4.370 24.240 -8.990 1.00 0.00 C ATOM 0 HA PRO A 39 -2.557 26.296 -7.654 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.482 23.279 -7.098 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.900 24.564 -5.983 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -4.898 23.216 -7.136 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -5.036 24.960 -7.039 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -4.336 23.250 -9.445 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.244 24.748 -9.398 1.00 0.00 H new ATOM 359 N GLN A 40 -0.410 24.210 -8.890 1.00 0.00 N ATOM 360 CA GLN A 40 0.950 24.230 -9.440 1.00 0.00 C ATOM 361 C GLN A 40 0.950 23.890 -10.950 1.00 0.00 C ATOM 362 O GLN A 40 1.050 24.800 -11.770 1.00 0.00 O ATOM 363 CB GLN A 40 1.820 23.280 -8.620 1.00 0.00 C ATOM 364 CG GLN A 40 3.290 23.390 -9.020 1.00 0.00 C ATOM 365 CD GLN A 40 3.940 22.010 -9.160 1.00 0.00 C ATOM 366 OE1 GLN A 40 4.250 21.540 -10.240 1.00 0.00 O ATOM 367 NE2 GLN A 40 4.010 21.300 -8.060 1.00 0.00 N ATOM 0 H GLN A 40 -0.951 23.388 -9.159 1.00 0.00 H new ATOM 0 HA GLN A 40 1.369 25.233 -9.365 1.00 0.00 H new ATOM 0 HB2 GLN A 40 1.711 23.508 -7.560 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.478 22.255 -8.763 1.00 0.00 H new ATOM 0 HG2 GLN A 40 3.372 23.929 -9.964 1.00 0.00 H new ATOM 0 HG3 GLN A 40 3.829 23.973 -8.273 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.745 21.716 -7.167 1.00 0.00 H new ATOM 0 HE22 GLN A 40 4.330 20.332 -8.097 1.00 0.00 H new ATOM 371 N THR A 41 0.900 22.600 -11.270 1.00 0.00 N ATOM 372 CA THR A 41 0.880 22.110 -12.670 1.00 0.00 C ATOM 373 C THR A 41 -0.200 21.050 -12.880 1.00 0.00 C ATOM 374 O THR A 41 -1.390 21.340 -12.910 1.00 0.00 O ATOM 375 CB THR A 41 2.290 21.680 -13.150 1.00 0.00 C ATOM 376 OG1 THR A 41 2.850 20.690 -12.270 1.00 0.00 O ATOM 377 CG2 THR A 41 3.240 22.860 -13.350 1.00 0.00 C ATOM 0 H THR A 41 0.872 21.854 -10.575 1.00 0.00 H new ATOM 0 HA THR A 41 0.599 22.942 -13.315 1.00 0.00 H new ATOM 0 HB THR A 41 2.163 21.230 -14.135 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.051 21.100 -11.403 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.210 22.493 -13.686 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.828 23.536 -14.099 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.361 23.394 -12.407 1.00 0.00 H new ATOM 380 N GLY A 42 0.270 19.820 -12.750 1.00 0.00 N ATOM 381 CA GLY A 42 -0.430 18.570 -13.040 1.00 0.00 C ATOM 382 C GLY A 42 0.440 17.370 -12.640 1.00 0.00 C ATOM 383 O GLY A 42 1.300 16.920 -13.390 1.00 0.00 O ATOM 0 H GLY A 42 1.219 19.652 -12.415 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.375 18.540 -12.498 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.670 18.517 -14.102 1.00 0.00 H new ATOM 385 N ILE A 43 0.300 17.000 -11.370 1.00 0.00 N ATOM 386 CA ILE A 43 0.730 15.720 -10.780 1.00 0.00 C ATOM 387 C ILE A 43 1.020 14.550 -11.760 1.00 0.00 C ATOM 388 O ILE A 43 2.160 14.130 -11.870 1.00 0.00 O ATOM 389 CB ILE A 43 -0.270 15.440 -9.630 1.00 0.00 C ATOM 390 CG1 ILE A 43 0.430 15.510 -8.270 1.00 0.00 C ATOM 391 CG2 ILE A 43 -1.240 14.260 -9.780 1.00 0.00 C ATOM 392 CD1 ILE A 43 1.480 14.420 -8.030 1.00 0.00 C ATOM 0 H ILE A 43 -0.139 17.612 -10.682 1.00 0.00 H new ATOM 0 HA ILE A 43 1.744 15.808 -10.390 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.983 16.261 -9.703 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.910 16.484 -8.174 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.324 15.447 -7.485 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -1.873 14.195 -8.895 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -1.863 14.411 -10.662 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.674 13.335 -9.890 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.921 14.551 -7.042 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.007 13.440 -8.089 1.00 0.00 H new ATOM 0 HD13 ILE A 43 2.260 14.493 -8.788 1.00 0.00 H new ATOM 394 N VAL A 44 0.030 14.200 -12.580 1.00 0.00 N ATOM 395 CA VAL A 44 0.100 13.120 -13.570 1.00 0.00 C ATOM 396 C VAL A 44 1.100 13.280 -14.710 1.00 0.00 C ATOM 397 O VAL A 44 1.930 12.410 -14.940 1.00 0.00 O ATOM 398 CB VAL A 44 -1.340 12.920 -14.060 1.00 0.00 C ATOM 399 CG1 VAL A 44 -2.170 12.130 -13.030 1.00 0.00 C ATOM 400 CG2 VAL A 44 -2.100 14.160 -14.540 1.00 0.00 C ATOM 0 H VAL A 44 -0.873 14.674 -12.575 1.00 0.00 H new ATOM 0 HA VAL A 44 0.511 12.236 -13.082 1.00 0.00 H new ATOM 0 HB VAL A 44 -1.209 12.341 -14.974 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -3.186 12.003 -13.403 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.717 11.152 -12.871 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.195 12.676 -12.087 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.103 13.872 -14.857 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.170 14.882 -13.726 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.569 14.610 -15.379 1.00 0.00 H new ATOM 402 N ASP A 45 1.200 14.540 -15.110 1.00 0.00 N ATOM 403 CA ASP A 45 2.120 15.030 -16.140 1.00 0.00 C ATOM 404 C ASP A 45 3.560 14.950 -15.600 1.00 0.00 C ATOM 405 O ASP A 45 4.300 14.040 -15.990 1.00 0.00 O ATOM 406 CB ASP A 45 1.770 16.480 -16.530 1.00 0.00 C ATOM 407 CG ASP A 45 0.310 16.650 -16.950 1.00 0.00 C ATOM 408 OD1 ASP A 45 -0.520 16.820 -16.030 1.00 0.00 O ATOM 409 OD2 ASP A 45 0.060 16.620 -18.170 1.00 0.00 O ATOM 0 H ASP A 45 0.622 15.281 -14.714 1.00 0.00 H new ATOM 0 HA ASP A 45 2.030 14.412 -17.033 1.00 0.00 H new ATOM 0 HB2 ASP A 45 1.978 17.138 -15.686 1.00 0.00 H new ATOM 0 HB3 ASP A 45 2.417 16.797 -17.348 1.00 0.00 H new ATOM 411 N GLU A 46 3.750 15.610 -14.450 1.00 0.00 N ATOM 412 CA GLU A 46 5.030 15.620 -13.710 1.00 0.00 C ATOM 413 C GLU A 46 5.580 14.220 -13.390 1.00 0.00 C ATOM 414 O GLU A 46 6.710 13.920 -13.750 1.00 0.00 O ATOM 415 CB GLU A 46 4.920 16.420 -12.400 1.00 0.00 C ATOM 416 CG GLU A 46 4.760 17.920 -12.620 1.00 0.00 C ATOM 417 CD GLU A 46 4.920 18.650 -11.290 1.00 0.00 C ATOM 418 OE1 GLU A 46 3.980 18.570 -10.470 1.00 0.00 O ATOM 419 OE2 GLU A 46 6.030 19.200 -11.080 1.00 0.00 O ATOM 0 H GLU A 46 3.017 16.158 -13.999 1.00 0.00 H new ATOM 0 HA GLU A 46 5.734 16.102 -14.388 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.069 16.051 -11.828 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.811 16.241 -11.798 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.504 18.275 -13.333 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.781 18.133 -13.048 1.00 0.00 H new ATOM 421 N CYS A 47 4.750 13.390 -12.760 1.00 0.00 N ATOM 422 CA CYS A 47 5.150 12.070 -12.290 1.00 0.00 C ATOM 423 C CYS A 47 5.050 11.000 -13.400 1.00 0.00 C ATOM 424 O CYS A 47 6.010 10.820 -14.150 1.00 0.00 O ATOM 425 CB CYS A 47 4.240 11.730 -11.110 1.00 0.00 C ATOM 426 SG CYS A 47 4.400 12.740 -9.590 1.00 0.00 S ATOM 0 H CYS A 47 3.776 13.618 -12.561 1.00 0.00 H new ATOM 0 HA CYS A 47 6.197 12.080 -11.989 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.207 11.801 -11.452 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.416 10.689 -10.840 1.00 0.00 H new ATOM 428 N CYS A 48 3.820 10.560 -13.680 1.00 0.00 N ATOM 429 CA CYS A 48 3.510 9.370 -14.500 1.00 0.00 C ATOM 430 C CYS A 48 3.820 9.500 -16.000 1.00 0.00 C ATOM 431 O CYS A 48 3.940 8.490 -16.690 1.00 0.00 O ATOM 432 CB CYS A 48 2.040 8.970 -14.240 1.00 0.00 C ATOM 433 SG CYS A 48 1.510 7.410 -15.030 1.00 0.00 S ATOM 0 H CYS A 48 2.983 11.031 -13.336 1.00 0.00 H new ATOM 0 HA CYS A 48 4.188 8.578 -14.183 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.888 8.884 -13.164 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.393 9.775 -14.590 1.00 0.00 H new ATOM 435 N PHE A 49 4.010 10.730 -16.480 1.00 0.00 N ATOM 436 CA PHE A 49 4.310 11.020 -17.900 1.00 0.00 C ATOM 437 C PHE A 49 5.770 11.470 -18.110 1.00 0.00 C ATOM 438 O PHE A 49 6.260 11.450 -19.240 1.00 0.00 O ATOM 439 CB PHE A 49 3.280 12.050 -18.390 1.00 0.00 C ATOM 440 CG PHE A 49 3.480 12.560 -19.810 1.00 0.00 C ATOM 441 CD1 PHE A 49 3.260 11.710 -20.920 1.00 0.00 C ATOM 442 CD2 PHE A 49 3.860 13.910 -20.000 1.00 0.00 C ATOM 443 CE1 PHE A 49 3.420 12.220 -22.230 1.00 0.00 C ATOM 444 CE2 PHE A 49 4.030 14.420 -21.310 1.00 0.00 C ATOM 445 CZ PHE A 49 3.800 13.560 -22.410 1.00 0.00 C ATOM 0 H PHE A 49 3.962 11.566 -15.897 1.00 0.00 H new ATOM 0 HA PHE A 49 4.223 10.113 -18.498 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.287 11.605 -18.320 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.296 12.903 -17.712 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.972 10.680 -20.768 1.00 0.00 H new ATOM 0 HD2 PHE A 49 4.020 14.551 -19.146 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.251 11.583 -23.086 1.00 0.00 H new ATOM 0 HE2 PHE A 49 4.329 15.446 -21.467 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.920 13.944 -23.413 1.00 0.00 H new ATOM 447 N ARG A 50 6.460 11.880 -17.030 1.00 0.00 N ATOM 448 CA ARG A 50 7.830 12.420 -17.100 1.00 0.00 C ATOM 449 C ARG A 50 8.680 11.720 -16.010 1.00 0.00 C ATOM 450 O ARG A 50 8.930 10.520 -16.100 1.00 0.00 O ATOM 451 CB ARG A 50 7.800 13.950 -16.940 1.00 0.00 C ATOM 452 CG ARG A 50 6.950 14.670 -17.990 1.00 0.00 C ATOM 453 CD ARG A 50 6.630 16.100 -17.540 1.00 0.00 C ATOM 454 NE ARG A 50 5.540 16.620 -18.400 1.00 0.00 N ATOM 455 CZ ARG A 50 4.780 17.680 -18.150 1.00 0.00 C ATOM 456 NH1 ARG A 50 4.920 18.430 -17.070 1.00 0.00 N ATOM 457 NH2 ARG A 50 3.820 18.010 -19.010 1.00 0.00 N ATOM 0 H ARG A 50 6.083 11.846 -16.083 1.00 0.00 H new ATOM 0 HA ARG A 50 8.284 12.220 -18.070 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.418 14.194 -15.949 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.820 14.330 -16.991 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.481 14.693 -18.942 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.024 14.120 -18.155 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.327 16.111 -16.493 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.514 16.732 -17.622 1.00 0.00 H new ATOM 0 HE ARG A 50 5.356 16.115 -19.267 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.638 18.204 -16.382 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.310 19.234 -16.925 1.00 0.00 H new ATOM 0 HH21 ARG A 50 3.674 17.451 -19.851 1.00 0.00 H new ATOM 0 HH22 ARG A 50 3.230 18.822 -18.829 1.00 0.00 H new ATOM 464 N SER A 51 9.020 12.430 -14.930 1.00 0.00 N ATOM 465 CA SER A 51 9.430 11.830 -13.660 1.00 0.00 C ATOM 466 C SER A 51 9.220 12.940 -12.580 1.00 0.00 C ATOM 467 O SER A 51 9.630 14.070 -12.890 1.00 0.00 O ATOM 468 CB SER A 51 10.900 11.450 -13.500 1.00 0.00 C ATOM 469 OG SER A 51 10.940 10.250 -12.720 1.00 0.00 O ATOM 0 H SER A 51 9.018 13.450 -14.915 1.00 0.00 H new ATOM 0 HA SER A 51 8.851 10.910 -13.584 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.366 11.293 -14.473 1.00 0.00 H new ATOM 0 HB3 SER A 51 11.453 12.249 -13.007 1.00 0.00 H new ATOM 0 HG SER A 51 10.621 9.497 -13.261 1.00 0.00 H new ATOM 472 N CYS A 52 8.630 12.760 -11.380 1.00 0.00 N ATOM 473 CA CYS A 52 8.470 13.920 -10.480 1.00 0.00 C ATOM 474 C CYS A 52 9.530 13.960 -9.360 1.00 0.00 C ATOM 475 O CYS A 52 10.070 12.920 -9.000 1.00 0.00 O ATOM 476 CB CYS A 52 7.070 14.080 -9.900 1.00 0.00 C ATOM 477 SG CYS A 52 6.370 12.600 -9.090 1.00 0.00 S ATOM 0 H CYS A 52 8.274 11.873 -11.025 1.00 0.00 H new ATOM 0 HA CYS A 52 8.632 14.778 -11.132 1.00 0.00 H new ATOM 0 HB2 CYS A 52 7.089 14.893 -9.174 1.00 0.00 H new ATOM 0 HB3 CYS A 52 6.398 14.384 -10.702 1.00 0.00 H new ATOM 479 N ASP A 53 9.910 15.160 -8.950 1.00 0.00 N ATOM 480 CA ASP A 53 10.770 15.320 -7.760 1.00 0.00 C ATOM 481 C ASP A 53 10.050 15.920 -6.550 1.00 0.00 C ATOM 482 O ASP A 53 9.130 16.720 -6.680 1.00 0.00 O ATOM 483 CB ASP A 53 12.060 16.100 -8.050 1.00 0.00 C ATOM 484 CG ASP A 53 13.070 15.270 -8.850 1.00 0.00 C ATOM 485 OD1 ASP A 53 12.830 15.020 -10.050 1.00 0.00 O ATOM 486 OD2 ASP A 53 14.060 14.860 -8.210 1.00 0.00 O ATOM 0 H ASP A 53 9.648 16.033 -9.407 1.00 0.00 H new ATOM 0 HA ASP A 53 11.044 14.298 -7.497 1.00 0.00 H new ATOM 0 HB2 ASP A 53 11.818 17.007 -8.604 1.00 0.00 H new ATOM 0 HB3 ASP A 53 12.513 16.413 -7.109 1.00 0.00 H new ATOM 488 N LEU A 54 10.790 15.870 -5.450 1.00 0.00 N ATOM 489 CA LEU A 54 10.240 15.940 -4.070 1.00 0.00 C ATOM 490 C LEU A 54 9.620 17.320 -3.790 1.00 0.00 C ATOM 491 O LEU A 54 8.430 17.440 -3.500 1.00 0.00 O ATOM 492 CB LEU A 54 11.330 15.650 -3.030 1.00 0.00 C ATOM 493 CG LEU A 54 12.320 14.560 -3.440 1.00 0.00 C ATOM 494 CD1 LEU A 54 13.470 14.460 -2.440 1.00 0.00 C ATOM 495 CD2 LEU A 54 11.670 13.180 -3.600 1.00 0.00 C ATOM 0 H LEU A 54 11.806 15.778 -5.474 1.00 0.00 H new ATOM 0 HA LEU A 54 9.462 15.181 -3.992 1.00 0.00 H new ATOM 0 HB2 LEU A 54 11.881 16.569 -2.834 1.00 0.00 H new ATOM 0 HB3 LEU A 54 10.854 15.358 -2.094 1.00 0.00 H new ATOM 0 HG LEU A 54 12.700 14.861 -4.416 1.00 0.00 H new ATOM 0 HD11 LEU A 54 14.160 13.677 -2.756 1.00 0.00 H new ATOM 0 HD12 LEU A 54 13.998 15.413 -2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 54 13.074 14.219 -1.453 1.00 0.00 H new ATOM 0 HD21 LEU A 54 12.428 12.453 -3.892 1.00 0.00 H new ATOM 0 HD22 LEU A 54 11.222 12.877 -2.654 1.00 0.00 H new ATOM 0 HD23 LEU A 54 10.898 13.228 -4.368 1.00 0.00 H new ATOM 497 N ARG A 55 10.430 18.340 -4.080 1.00 0.00 N ATOM 498 CA ARG A 55 10.070 19.780 -4.030 1.00 0.00 C ATOM 499 C ARG A 55 8.800 20.110 -4.830 1.00 0.00 C ATOM 500 O ARG A 55 7.840 20.620 -4.280 1.00 0.00 O ATOM 501 CB ARG A 55 11.210 20.670 -4.550 1.00 0.00 C ATOM 502 CG ARG A 55 12.610 20.300 -4.040 1.00 0.00 C ATOM 503 CD ARG A 55 13.270 19.290 -4.980 1.00 0.00 C ATOM 504 NE ARG A 55 14.200 18.440 -4.230 1.00 0.00 N ATOM 505 CZ ARG A 55 14.870 17.380 -4.710 1.00 0.00 C ATOM 506 NH1 ARG A 55 14.790 17.020 -5.990 1.00 0.00 N ATOM 507 NH2 ARG A 55 15.710 16.730 -3.930 1.00 0.00 N ATOM 0 H ARG A 55 11.397 18.192 -4.369 1.00 0.00 H new ATOM 0 HA ARG A 55 9.884 19.988 -2.976 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.214 20.629 -5.639 1.00 0.00 H new ATOM 0 HB3 ARG A 55 11.000 21.703 -4.271 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.226 21.196 -3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 55 12.539 19.880 -3.037 1.00 0.00 H new ATOM 0 HD2 ARG A 55 12.508 18.675 -5.459 1.00 0.00 H new ATOM 0 HD3 ARG A 55 13.803 19.814 -5.774 1.00 0.00 H new ATOM 0 HE ARG A 55 14.353 18.677 -3.250 1.00 0.00 H new ATOM 0 HH11 ARG A 55 14.208 17.555 -6.635 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.311 16.210 -6.325 1.00 0.00 H new ATOM 0 HH21 ARG A 55 15.849 17.033 -2.966 1.00 0.00 H new ATOM 0 HH22 ARG A 55 16.221 15.924 -4.290 1.00 0.00 H new ATOM 514 N ARG A 56 8.720 19.520 -6.020 1.00 0.00 N ATOM 515 CA ARG A 56 7.580 19.680 -6.950 1.00 0.00 C ATOM 516 C ARG A 56 6.290 18.970 -6.510 1.00 0.00 C ATOM 517 O ARG A 56 5.320 18.930 -7.260 1.00 0.00 O ATOM 518 CB ARG A 56 7.990 19.240 -8.360 1.00 0.00 C ATOM 519 CG ARG A 56 9.050 20.180 -8.960 1.00 0.00 C ATOM 520 CD ARG A 56 9.350 19.850 -10.430 1.00 0.00 C ATOM 521 NE ARG A 56 10.140 18.610 -10.580 1.00 0.00 N ATOM 522 CZ ARG A 56 9.720 17.470 -11.140 1.00 0.00 C ATOM 523 NH1 ARG A 56 8.470 17.300 -11.530 1.00 0.00 N ATOM 524 NH2 ARG A 56 10.600 16.560 -11.510 1.00 0.00 N ATOM 0 H ARG A 56 9.450 18.906 -6.381 1.00 0.00 H new ATOM 0 HA ARG A 56 7.334 20.742 -6.944 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.382 18.224 -8.325 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.112 19.221 -9.006 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.704 21.211 -8.884 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.969 20.108 -8.378 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.412 19.748 -10.975 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.893 20.680 -10.882 1.00 0.00 H new ATOM 0 HE ARG A 56 11.095 18.625 -10.223 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.791 18.051 -11.408 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.183 16.417 -11.954 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.596 16.727 -11.369 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.284 15.689 -11.937 1.00 0.00 H new ATOM 531 N LEU A 57 6.340 18.270 -5.370 1.00 0.00 N ATOM 532 CA LEU A 57 5.160 17.770 -4.640 1.00 0.00 C ATOM 533 C LEU A 57 4.890 18.420 -3.270 1.00 0.00 C ATOM 534 O LEU A 57 3.750 18.450 -2.830 1.00 0.00 O ATOM 535 CB LEU A 57 5.220 16.250 -4.520 1.00 0.00 C ATOM 536 CG LEU A 57 4.920 15.610 -5.880 1.00 0.00 C ATOM 537 CD1 LEU A 57 6.200 15.370 -6.680 1.00 0.00 C ATOM 538 CD2 LEU A 57 4.230 14.260 -5.650 1.00 0.00 C ATOM 0 H LEU A 57 7.221 18.028 -4.916 1.00 0.00 H new ATOM 0 HA LEU A 57 4.307 18.072 -5.248 1.00 0.00 H new ATOM 0 HB2 LEU A 57 6.206 15.942 -4.172 1.00 0.00 H new ATOM 0 HB3 LEU A 57 4.499 15.906 -3.779 1.00 0.00 H new ATOM 0 HG LEU A 57 4.281 16.290 -6.443 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.950 14.915 -7.639 1.00 0.00 H new ATOM 0 HD12 LEU A 57 6.706 16.320 -6.850 1.00 0.00 H new ATOM 0 HD13 LEU A 57 6.858 14.703 -6.123 1.00 0.00 H new ATOM 0 HD21 LEU A 57 4.011 13.795 -6.611 1.00 0.00 H new ATOM 0 HD22 LEU A 57 4.887 13.609 -5.073 1.00 0.00 H new ATOM 0 HD23 LEU A 57 3.300 14.415 -5.102 1.00 0.00 H new ATOM 540 N GLU A 58 5.930 18.960 -2.630 1.00 0.00 N ATOM 541 CA GLU A 58 5.760 19.970 -1.550 1.00 0.00 C ATOM 542 C GLU A 58 5.040 21.250 -2.030 1.00 0.00 C ATOM 543 O GLU A 58 4.070 21.690 -1.400 1.00 0.00 O ATOM 544 CB GLU A 58 7.110 20.310 -0.910 1.00 0.00 C ATOM 545 CG GLU A 58 7.700 19.170 -0.080 1.00 0.00 C ATOM 546 CD GLU A 58 6.960 18.940 1.250 1.00 0.00 C ATOM 547 OE1 GLU A 58 5.940 18.230 1.210 1.00 0.00 O ATOM 548 OE2 GLU A 58 7.550 19.310 2.290 1.00 0.00 O ATOM 0 H GLU A 58 6.902 18.724 -2.831 1.00 0.00 H new ATOM 0 HA GLU A 58 5.115 19.517 -0.797 1.00 0.00 H new ATOM 0 HB2 GLU A 58 7.817 20.580 -1.695 1.00 0.00 H new ATOM 0 HB3 GLU A 58 6.990 21.187 -0.274 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.674 18.251 -0.666 1.00 0.00 H new ATOM 0 HG3 GLU A 58 8.748 19.386 0.128 1.00 0.00 H new ATOM 550 N MET A 59 5.290 21.550 -3.300 1.00 0.00 N ATOM 551 CA MET A 59 4.510 22.410 -4.220 1.00 0.00 C ATOM 552 C MET A 59 3.090 21.910 -4.570 1.00 0.00 C ATOM 553 O MET A 59 2.590 22.130 -5.670 1.00 0.00 O ATOM 554 CB MET A 59 5.380 22.500 -5.460 1.00 0.00 C ATOM 555 CG MET A 59 6.500 23.530 -5.330 1.00 0.00 C ATOM 556 SD MET A 59 7.710 23.450 -6.690 1.00 0.00 S ATOM 557 CE MET A 59 9.000 24.460 -6.000 1.00 0.00 C ATOM 0 H MET A 59 6.114 21.170 -3.765 1.00 0.00 H new ATOM 0 HA MET A 59 4.305 23.367 -3.741 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.815 21.522 -5.663 1.00 0.00 H new ATOM 0 HB3 MET A 59 4.757 22.756 -6.317 1.00 0.00 H new ATOM 0 HG2 MET A 59 6.064 24.529 -5.298 1.00 0.00 H new ATOM 0 HG3 MET A 59 7.017 23.377 -4.383 1.00 0.00 H new ATOM 0 HE1 MET A 59 9.830 24.522 -6.704 1.00 0.00 H new ATOM 0 HE2 MET A 59 8.614 25.461 -5.805 1.00 0.00 H new ATOM 0 HE3 MET A 59 9.349 24.018 -5.067 1.00 0.00 H new ATOM 559 N TYR A 60 2.580 21.020 -3.740 1.00 0.00 N ATOM 560 CA TYR A 60 1.150 20.710 -3.650 1.00 0.00 C ATOM 561 C TYR A 60 0.510 20.840 -2.260 1.00 0.00 C ATOM 562 O TYR A 60 -0.710 20.800 -2.150 1.00 0.00 O ATOM 563 CB TYR A 60 0.880 19.310 -4.200 1.00 0.00 C ATOM 564 CG TYR A 60 1.000 19.250 -5.730 1.00 0.00 C ATOM 565 CD1 TYR A 60 0.120 20.010 -6.530 1.00 0.00 C ATOM 566 CD2 TYR A 60 2.080 18.530 -6.290 1.00 0.00 C ATOM 567 CE1 TYR A 60 0.340 20.080 -7.910 1.00 0.00 C ATOM 568 CE2 TYR A 60 2.300 18.600 -7.680 1.00 0.00 C ATOM 569 CZ TYR A 60 1.440 19.380 -8.470 1.00 0.00 C ATOM 570 OH TYR A 60 1.600 19.430 -9.820 1.00 0.00 O ATOM 0 H TYR A 60 3.152 20.477 -3.093 1.00 0.00 H new ATOM 0 HA TYR A 60 0.674 21.483 -4.253 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.583 18.606 -3.755 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -0.120 18.993 -3.904 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -0.713 20.531 -6.082 1.00 0.00 H new ATOM 0 HD2 TYR A 60 2.727 17.935 -5.662 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.319 20.659 -8.540 1.00 0.00 H new ATOM 0 HE2 TYR A 60 3.119 18.061 -8.132 1.00 0.00 H new ATOM 0 HH TYR A 60 2.335 18.838 -10.084 1.00 0.00 H new ATOM 573 N CYS A 61 1.310 20.990 -1.200 1.00 0.00 N ATOM 574 CA CYS A 61 0.790 20.890 0.180 1.00 0.00 C ATOM 575 C CYS A 61 -0.190 22.010 0.550 1.00 0.00 C ATOM 576 O CYS A 61 -0.250 23.060 -0.080 1.00 0.00 O ATOM 577 CB CYS A 61 1.870 20.810 1.250 1.00 0.00 C ATOM 578 SG CYS A 61 3.240 19.620 0.970 1.00 0.00 S ATOM 0 H CYS A 61 2.310 21.179 -1.262 1.00 0.00 H new ATOM 0 HA CYS A 61 0.253 19.942 0.167 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.304 21.803 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.391 20.557 2.196 1.00 0.00 H new ATOM 580 N ALA A 62 -0.950 21.740 1.610 1.00 0.00 N ATOM 581 CA ALA A 62 -2.100 22.560 2.010 1.00 0.00 C ATOM 582 C ALA A 62 -2.160 22.950 3.510 1.00 0.00 C ATOM 583 O ALA A 62 -3.000 22.480 4.290 1.00 0.00 O ATOM 584 CB ALA A 62 -3.370 21.830 1.580 1.00 0.00 C ATOM 0 H ALA A 62 -0.787 20.941 2.222 1.00 0.00 H new ATOM 0 HA ALA A 62 -1.993 23.520 1.505 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.242 22.418 1.865 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.363 21.693 0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.413 20.857 2.069 1.00 0.00 H new ATOM 586 N PRO A 63 -1.270 23.860 3.920 1.00 0.00 N ATOM 587 CA PRO A 63 -1.570 24.860 4.960 1.00 0.00 C ATOM 588 C PRO A 63 -2.610 25.830 4.380 1.00 0.00 C ATOM 589 O PRO A 63 -2.290 26.800 3.690 1.00 0.00 O ATOM 590 CB PRO A 63 -0.230 25.560 5.230 1.00 0.00 C ATOM 591 CG PRO A 63 0.810 24.490 4.890 1.00 0.00 C ATOM 592 CD PRO A 63 0.190 23.730 3.720 1.00 0.00 C ATOM 0 HA PRO A 63 -1.976 24.444 5.882 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -0.109 26.448 4.609 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -0.148 25.883 6.268 1.00 0.00 H new ATOM 0 HG2 PRO A 63 1.766 24.936 4.615 1.00 0.00 H new ATOM 0 HG3 PRO A 63 0.998 23.832 5.739 1.00 0.00 H new ATOM 0 HD2 PRO A 63 0.498 24.154 2.764 1.00 0.00 H new ATOM 0 HD3 PRO A 63 0.498 22.684 3.719 1.00 0.00 H new ATOM 593 N LEU A 64 -3.860 25.390 4.500 1.00 0.00 N ATOM 594 CA LEU A 64 -5.020 26.030 3.860 1.00 0.00 C ATOM 595 C LEU A 64 -5.420 27.320 4.600 1.00 0.00 C ATOM 596 O LEU A 64 -6.200 27.330 5.560 1.00 0.00 O ATOM 597 CB LEU A 64 -6.160 25.000 3.770 1.00 0.00 C ATOM 598 CG LEU A 64 -7.130 25.300 2.620 1.00 0.00 C ATOM 599 CD1 LEU A 64 -7.810 24.000 2.170 1.00 0.00 C ATOM 600 CD2 LEU A 64 -8.180 26.360 2.990 1.00 0.00 C ATOM 0 H LEU A 64 -4.105 24.568 5.051 1.00 0.00 H new ATOM 0 HA LEU A 64 -4.769 26.345 2.847 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -5.737 24.005 3.634 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -6.710 24.987 4.711 1.00 0.00 H new ATOM 0 HG LEU A 64 -6.548 25.716 1.798 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -8.499 24.214 1.353 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -7.054 23.292 1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -8.361 23.569 3.006 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -8.839 26.532 2.139 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -8.767 26.010 3.839 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -7.679 27.291 3.255 1.00 0.00 H new ATOM 602 N LYS A 65 -4.600 28.320 4.300 1.00 0.00 N ATOM 603 CA LYS A 65 -4.770 29.730 4.690 1.00 0.00 C ATOM 604 C LYS A 65 -4.680 30.510 3.360 1.00 0.00 C ATOM 605 O LYS A 65 -5.440 30.210 2.440 1.00 0.00 O ATOM 606 CB LYS A 65 -3.660 29.930 5.730 1.00 0.00 C ATOM 607 CG LYS A 65 -4.140 30.800 6.900 1.00 0.00 C ATOM 608 CD LYS A 65 -3.030 30.990 7.930 1.00 0.00 C ATOM 609 CE LYS A 65 -3.500 31.870 9.080 1.00 0.00 C ATOM 610 NZ LYS A 65 -2.420 32.010 10.070 1.00 0.00 N ATOM 0 H LYS A 65 -3.754 28.171 3.751 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.698 30.063 5.154 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -3.332 28.961 6.106 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -2.796 30.397 5.257 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -4.465 31.771 6.527 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -5.005 30.335 7.373 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -2.715 30.020 8.314 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -2.160 31.442 7.454 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -3.792 32.851 8.705 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -4.382 31.433 9.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -2.744 32.611 10.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -2.162 31.072 10.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -1.590 32.446 9.619 1.00 0.00 H new ATOM 614 N PRO A 66 -3.780 31.490 3.200 1.00 0.00 N ATOM 615 CA PRO A 66 -2.920 31.550 2.000 1.00 0.00 C ATOM 616 C PRO A 66 -2.130 30.240 1.880 1.00 0.00 C ATOM 617 O PRO A 66 -1.500 29.780 2.830 1.00 0.00 O ATOM 618 CB PRO A 66 -2.020 32.750 2.250 1.00 0.00 C ATOM 619 CG PRO A 66 -2.940 33.710 3.000 1.00 0.00 C ATOM 620 CD PRO A 66 -3.860 32.810 3.830 1.00 0.00 C ATOM 0 HA PRO A 66 -3.467 31.660 1.064 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -1.144 32.483 2.842 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -1.655 33.183 1.319 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -2.370 34.386 3.637 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -3.512 34.329 2.309 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -3.537 32.770 4.870 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -4.883 33.185 3.828 1.00 0.00 H new ATOM 621 N ALA A 67 -2.380 29.580 0.760 1.00 0.00 N ATOM 622 CA ALA A 67 -1.990 28.170 0.530 1.00 0.00 C ATOM 623 C ALA A 67 -0.480 27.990 0.310 1.00 0.00 C ATOM 624 O ALA A 67 0.070 28.360 -0.730 1.00 0.00 O ATOM 625 CB ALA A 67 -2.790 27.620 -0.650 1.00 0.00 C ATOM 0 H ALA A 67 -2.864 30.000 -0.033 1.00 0.00 H new ATOM 0 HA ALA A 67 -2.223 27.606 1.433 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -2.510 26.582 -0.827 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -3.855 27.675 -0.425 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -2.577 28.211 -1.541 1.00 0.00 H new ATOM 627 N LYS A 68 0.190 27.550 1.370 1.00 0.00 N ATOM 628 CA LYS A 68 1.630 27.210 1.310 1.00 0.00 C ATOM 629 C LYS A 68 1.830 25.860 0.600 1.00 0.00 C ATOM 630 O LYS A 68 1.760 24.780 1.180 1.00 0.00 O ATOM 631 CB LYS A 68 2.230 27.270 2.720 1.00 0.00 C ATOM 632 CG LYS A 68 3.760 27.340 2.790 1.00 0.00 C ATOM 633 CD LYS A 68 4.460 26.000 2.540 1.00 0.00 C ATOM 634 CE LYS A 68 5.960 26.070 2.780 1.00 0.00 C ATOM 635 NZ LYS A 68 6.580 24.760 2.530 1.00 0.00 N ATOM 0 H LYS A 68 -0.232 27.416 2.289 1.00 0.00 H new ATOM 0 HA LYS A 68 2.172 27.942 0.711 1.00 0.00 H new ATOM 0 HB2 LYS A 68 1.821 28.141 3.232 1.00 0.00 H new ATOM 0 HB3 LYS A 68 1.899 26.391 3.273 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.114 28.065 2.057 1.00 0.00 H new ATOM 0 HG3 LYS A 68 4.051 27.712 3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.027 25.241 3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 68 4.274 25.683 1.514 1.00 0.00 H new ATOM 0 HE2 LYS A 68 6.405 26.821 2.127 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.157 26.383 3.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.612 24.871 2.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 6.351 24.113 3.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.216 24.368 1.638 1.00 0.00 H new ATOM 639 N SER A 69 1.890 25.990 -0.720 1.00 0.00 N ATOM 640 CA SER A 69 2.300 24.890 -1.620 1.00 0.00 C ATOM 641 C SER A 69 3.690 25.220 -2.190 1.00 0.00 C ATOM 642 O SER A 69 3.830 25.920 -3.200 1.00 0.00 O ATOM 643 CB SER A 69 1.280 24.720 -2.750 1.00 0.00 C ATOM 644 OG SER A 69 -0.040 24.600 -2.220 1.00 0.00 O ATOM 0 H SER A 69 1.658 26.855 -1.208 1.00 0.00 H new ATOM 0 HA SER A 69 2.344 23.952 -1.067 1.00 0.00 H new ATOM 0 HB2 SER A 69 1.331 25.574 -3.425 1.00 0.00 H new ATOM 0 HB3 SER A 69 1.524 23.835 -3.338 1.00 0.00 H new ATOM 0 HG SER A 69 -0.060 23.885 -1.550 1.00 0.00 H new ATOM 647 N ALA A 70 4.700 24.810 -1.430 1.00 0.00 N ATOM 648 CA ALA A 70 6.130 25.030 -1.700 1.00 0.00 C ATOM 649 C ALA A 70 6.910 23.870 -1.090 1.00 0.00 C ATOM 650 O ALA A 70 6.550 23.480 0.050 1.00 0.00 O ATOM 651 CB ALA A 70 6.590 26.360 -1.090 1.00 0.00 C ATOM 652 OXT ALA A 70 7.710 23.260 -1.830 1.00 0.00 O ATOM 0 H ALA A 70 4.544 24.290 -0.566 1.00 0.00 H new ATOM 0 HA ALA A 70 6.306 25.077 -2.775 1.00 0.00 H new ATOM 0 HB1 ALA A 70 7.650 26.509 -1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.016 27.178 -1.526 1.00 0.00 H new ATOM 0 HB3 ALA A 70 6.431 26.340 -0.012 1.00 0.00 H new