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= 1.89 USER MOD Set 1.2: A 60 TYR OH : rot -69:sc= -0.219! USER MOD Set 2.1: A 26 ASN :FLIP amide:sc= -1.14 F(o=-3.9!,f=-1.3) USER MOD Set 2.2: A 40 GLN :FLIP amide:sc= -0.178 F(o=-2.3,f=-1.3) USER MOD Single : A 4 THR OG1 : rot 55:sc= 0.359 USER MOD Single : A 15 GLN : amide:sc= -0.557 K(o=-0.56,f=-1.3) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -1.14 USER MOD Single : A 51 SER OG : rot 86:sc= 0.535 USER MOD Single : A 59 MET CE :methyl -133:sc= 0 (180deg=-1.23) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ -165:sc= -5.21! (180deg=-6.77!) USER MOD Single : A 69 SER OG : rot -33:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 3 10.870 11.260 -13.080 1.00 0.00 N ATOM 16 CA GLU A 3 10.630 9.980 -12.390 1.00 0.00 C ATOM 17 C GLU A 3 9.110 9.720 -12.300 1.00 0.00 C ATOM 18 O GLU A 3 8.340 10.550 -11.830 1.00 0.00 O ATOM 19 CB GLU A 3 11.270 9.950 -11.000 1.00 0.00 C ATOM 20 CG GLU A 3 10.890 11.110 -10.080 1.00 0.00 C ATOM 21 CD GLU A 3 11.720 11.180 -8.800 1.00 0.00 C ATOM 22 OE1 GLU A 3 11.700 10.190 -8.040 1.00 0.00 O ATOM 23 OE2 GLU A 3 12.240 12.290 -8.530 1.00 0.00 O ATOM 0 HA GLU A 3 11.100 9.186 -12.971 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.994 9.015 -10.511 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.354 9.941 -11.117 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.003 12.046 -10.626 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.837 11.021 -9.814 1.00 0.00 H new ATOM 25 N THR A 4 8.730 8.640 -12.960 1.00 0.00 N ATOM 26 CA THR A 4 7.330 8.160 -13.030 1.00 0.00 C ATOM 27 C THR A 4 6.840 7.540 -11.710 1.00 0.00 C ATOM 28 O THR A 4 6.900 6.330 -11.500 1.00 0.00 O ATOM 29 CB THR A 4 7.160 7.150 -14.170 1.00 0.00 C ATOM 30 OG1 THR A 4 8.130 6.110 -14.000 1.00 0.00 O ATOM 31 CG2 THR A 4 7.280 7.810 -15.550 1.00 0.00 C ATOM 0 H THR A 4 9.384 8.051 -13.476 1.00 0.00 H new ATOM 0 HA THR A 4 6.716 9.040 -13.222 1.00 0.00 H new ATOM 0 HB THR A 4 6.155 6.729 -14.127 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.040 5.722 -13.105 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.153 7.056 -16.326 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.510 8.574 -15.656 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.263 8.270 -15.649 1.00 0.00 H new ATOM 34 N LEU A 5 6.370 8.410 -10.810 1.00 0.00 N ATOM 35 CA LEU A 5 5.800 7.970 -9.520 1.00 0.00 C ATOM 36 C LEU A 5 4.270 7.880 -9.590 1.00 0.00 C ATOM 37 O LEU A 5 3.530 8.850 -9.410 1.00 0.00 O ATOM 38 CB LEU A 5 6.260 8.880 -8.380 1.00 0.00 C ATOM 39 CG LEU A 5 7.780 8.870 -8.200 1.00 0.00 C ATOM 40 CD1 LEU A 5 8.220 10.040 -7.310 1.00 0.00 C ATOM 41 CD2 LEU A 5 8.280 7.540 -7.620 1.00 0.00 C ATOM 0 H LEU A 5 6.370 9.421 -10.945 1.00 0.00 H new ATOM 0 HA LEU A 5 6.173 6.967 -9.312 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.927 9.899 -8.576 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.785 8.563 -7.452 1.00 0.00 H new ATOM 0 HG LEU A 5 8.227 8.985 -9.187 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.303 10.019 -7.191 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.923 10.981 -7.773 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.746 9.952 -6.332 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.364 7.576 -7.509 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.821 7.372 -6.646 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.011 6.726 -8.293 1.00 0.00 H new ATOM 43 N CYS A 6 3.830 6.660 -9.870 1.00 0.00 N ATOM 44 CA CYS A 6 2.460 6.360 -10.320 1.00 0.00 C ATOM 45 C CYS A 6 1.670 5.450 -9.370 1.00 0.00 C ATOM 46 O CYS A 6 2.240 4.600 -8.670 1.00 0.00 O ATOM 47 CB CYS A 6 2.540 5.730 -11.710 1.00 0.00 C ATOM 48 SG CYS A 6 3.400 6.760 -12.950 1.00 0.00 S ATOM 0 H CYS A 6 4.419 5.831 -9.792 1.00 0.00 H new ATOM 0 HA CYS A 6 1.911 7.301 -10.338 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.052 4.771 -11.633 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.529 5.525 -12.062 1.00 0.00 H new ATOM 50 N GLY A 7 0.360 5.700 -9.300 1.00 0.00 N ATOM 51 CA GLY A 7 -0.600 4.910 -8.510 1.00 0.00 C ATOM 52 C GLY A 7 -0.310 4.990 -7.000 1.00 0.00 C ATOM 53 O GLY A 7 -0.180 6.080 -6.440 1.00 0.00 O ATOM 0 H GLY A 7 -0.077 6.474 -9.801 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.611 5.269 -8.704 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.564 3.869 -8.831 1.00 0.00 H new ATOM 55 N ALA A 8 -0.120 3.830 -6.380 1.00 0.00 N ATOM 56 CA ALA A 8 0.440 3.720 -5.010 1.00 0.00 C ATOM 57 C ALA A 8 1.650 4.630 -4.740 1.00 0.00 C ATOM 58 O ALA A 8 1.600 5.460 -3.840 1.00 0.00 O ATOM 59 CB ALA A 8 0.790 2.270 -4.710 1.00 0.00 C ATOM 0 H ALA A 8 -0.346 2.929 -6.802 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.342 4.071 -4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.201 2.196 -3.703 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.108 1.657 -4.782 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.529 1.918 -5.430 1.00 0.00 H new ATOM 61 N GLU A 9 2.620 4.640 -5.670 1.00 0.00 N ATOM 62 CA GLU A 9 3.820 5.490 -5.600 1.00 0.00 C ATOM 63 C GLU A 9 3.520 6.990 -5.520 1.00 0.00 C ATOM 64 O GLU A 9 4.100 7.680 -4.690 1.00 0.00 O ATOM 65 CB GLU A 9 4.690 5.250 -6.830 1.00 0.00 C ATOM 66 CG GLU A 9 5.190 3.820 -7.040 1.00 0.00 C ATOM 67 CD GLU A 9 5.950 3.700 -8.370 1.00 0.00 C ATOM 68 OE1 GLU A 9 5.440 4.240 -9.380 1.00 0.00 O ATOM 69 OE2 GLU A 9 7.030 3.070 -8.340 1.00 0.00 O ATOM 0 H GLU A 9 2.592 4.050 -6.502 1.00 0.00 H new ATOM 0 HA GLU A 9 4.327 5.208 -4.677 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.123 5.547 -7.713 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.556 5.909 -6.770 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.843 3.533 -6.215 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.346 3.130 -7.034 1.00 0.00 H new ATOM 71 N LEU A 10 2.440 7.380 -6.190 1.00 0.00 N ATOM 72 CA LEU A 10 2.010 8.790 -6.250 1.00 0.00 C ATOM 73 C LEU A 10 1.510 9.300 -4.890 1.00 0.00 C ATOM 74 O LEU A 10 2.060 10.270 -4.380 1.00 0.00 O ATOM 75 CB LEU A 10 1.080 9.010 -7.460 1.00 0.00 C ATOM 76 CG LEU A 10 -0.430 9.180 -7.220 1.00 0.00 C ATOM 77 CD1 LEU A 10 -0.780 10.620 -6.840 1.00 0.00 C ATOM 78 CD2 LEU A 10 -1.190 8.860 -8.510 1.00 0.00 C ATOM 0 H LEU A 10 1.836 6.740 -6.706 1.00 0.00 H new ATOM 0 HA LEU A 10 2.867 9.437 -6.440 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.431 9.897 -7.988 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.213 8.164 -8.135 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.707 8.507 -6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.855 10.703 -6.678 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.253 10.893 -5.926 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.482 11.292 -7.645 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.260 8.980 -8.341 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.869 9.539 -9.300 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.983 7.832 -8.809 1.00 0.00 H new ATOM 80 N VAL A 11 0.740 8.450 -4.210 1.00 0.00 N ATOM 81 CA VAL A 11 0.240 8.710 -2.840 1.00 0.00 C ATOM 82 C VAL A 11 1.410 8.680 -1.840 1.00 0.00 C ATOM 83 O VAL A 11 1.700 9.680 -1.200 1.00 0.00 O ATOM 84 CB VAL A 11 -0.860 7.690 -2.470 1.00 0.00 C ATOM 85 CG1 VAL A 11 -1.470 8.000 -1.090 1.00 0.00 C ATOM 86 CG2 VAL A 11 -2.010 7.690 -3.490 1.00 0.00 C ATOM 0 H VAL A 11 0.438 7.552 -4.588 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.208 9.703 -2.798 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.371 6.716 -2.462 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.241 7.264 -0.859 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.690 7.959 -0.330 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.912 8.996 -1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.761 6.959 -3.191 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.463 8.681 -3.528 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.623 7.431 -4.475 1.00 0.00 H new ATOM 88 N ASP A 12 2.210 7.610 -1.940 1.00 0.00 N ATOM 89 CA ASP A 12 3.420 7.390 -1.110 1.00 0.00 C ATOM 90 C ASP A 12 4.430 8.560 -1.180 1.00 0.00 C ATOM 91 O ASP A 12 5.090 8.870 -0.190 1.00 0.00 O ATOM 92 CB ASP A 12 4.140 6.100 -1.530 1.00 0.00 C ATOM 93 CG ASP A 12 3.300 4.820 -1.430 1.00 0.00 C ATOM 94 OD1 ASP A 12 2.440 4.740 -0.530 1.00 0.00 O ATOM 95 OD2 ASP A 12 3.510 3.950 -2.310 1.00 0.00 O ATOM 0 H ASP A 12 2.039 6.857 -2.607 1.00 0.00 H new ATOM 0 HA ASP A 12 3.062 7.315 -0.083 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.481 6.212 -2.559 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.029 5.981 -0.911 1.00 0.00 H new ATOM 97 N ALA A 13 4.580 9.130 -2.370 1.00 0.00 N ATOM 98 CA ALA A 13 5.440 10.300 -2.600 1.00 0.00 C ATOM 99 C ALA A 13 4.850 11.640 -2.120 1.00 0.00 C ATOM 100 O ALA A 13 5.470 12.320 -1.310 1.00 0.00 O ATOM 101 CB ALA A 13 5.850 10.330 -4.080 1.00 0.00 C ATOM 0 H ALA A 13 4.109 8.797 -3.211 1.00 0.00 H new ATOM 0 HA ALA A 13 6.325 10.182 -1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.489 11.194 -4.263 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.394 9.418 -4.325 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.958 10.399 -4.703 1.00 0.00 H new ATOM 103 N LEU A 14 3.600 11.940 -2.500 1.00 0.00 N ATOM 104 CA LEU A 14 2.780 12.980 -1.850 1.00 0.00 C ATOM 105 C LEU A 14 2.770 12.970 -0.300 1.00 0.00 C ATOM 106 O LEU A 14 2.800 14.040 0.310 1.00 0.00 O ATOM 107 CB LEU A 14 1.350 12.950 -2.390 1.00 0.00 C ATOM 108 CG LEU A 14 1.230 13.920 -3.560 1.00 0.00 C ATOM 109 CD1 LEU A 14 1.240 13.250 -4.930 1.00 0.00 C ATOM 110 CD2 LEU A 14 -0.050 14.760 -3.420 1.00 0.00 C ATOM 0 H LEU A 14 3.125 11.468 -3.269 1.00 0.00 H new ATOM 0 HA LEU A 14 3.274 13.915 -2.114 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.092 11.941 -2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.647 13.223 -1.603 1.00 0.00 H new ATOM 0 HG LEU A 14 2.119 14.549 -3.513 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.151 14.009 -5.707 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.174 12.704 -5.061 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.402 12.557 -5.002 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.126 15.450 -4.261 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.918 14.101 -3.411 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.014 15.326 -2.489 1.00 0.00 H new ATOM 112 N GLN A 15 2.840 11.780 0.310 1.00 0.00 N ATOM 113 CA GLN A 15 3.050 11.590 1.750 1.00 0.00 C ATOM 114 C GLN A 15 4.280 12.300 2.350 1.00 0.00 C ATOM 115 O GLN A 15 4.170 12.920 3.400 1.00 0.00 O ATOM 116 CB GLN A 15 3.140 10.080 2.010 1.00 0.00 C ATOM 117 CG GLN A 15 2.120 9.580 3.030 1.00 0.00 C ATOM 118 CD GLN A 15 0.680 9.600 2.530 1.00 0.00 C ATOM 119 OE1 GLN A 15 0.350 9.240 1.400 1.00 0.00 O ATOM 120 NE2 GLN A 15 -0.240 9.970 3.390 1.00 0.00 N ATOM 0 H GLN A 15 2.750 10.900 -0.198 1.00 0.00 H new ATOM 0 HA GLN A 15 2.203 12.058 2.252 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.994 9.547 1.070 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.143 9.838 2.361 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.379 8.561 3.318 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.190 10.193 3.929 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.029 10.269 4.327 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.224 9.958 3.121 1.00 0.00 H new ATOM 124 N PHE A 16 5.400 12.290 1.630 1.00 0.00 N ATOM 125 CA PHE A 16 6.620 12.990 2.100 1.00 0.00 C ATOM 126 C PHE A 16 6.570 14.530 1.950 1.00 0.00 C ATOM 127 O PHE A 16 7.550 15.210 2.230 1.00 0.00 O ATOM 128 CB PHE A 16 7.920 12.370 1.570 1.00 0.00 C ATOM 129 CG PHE A 16 8.180 12.420 0.060 1.00 0.00 C ATOM 130 CD1 PHE A 16 8.390 13.660 -0.590 1.00 0.00 C ATOM 131 CD2 PHE A 16 8.520 11.210 -0.590 1.00 0.00 C ATOM 132 CE1 PHE A 16 8.960 13.690 -1.890 1.00 0.00 C ATOM 133 CE2 PHE A 16 9.080 11.230 -1.880 1.00 0.00 C ATOM 134 CZ PHE A 16 9.300 12.470 -2.520 1.00 0.00 C ATOM 0 H PHE A 16 5.500 11.817 0.732 1.00 0.00 H new ATOM 0 HA PHE A 16 6.631 12.822 3.177 1.00 0.00 H new ATOM 0 HB2 PHE A 16 8.753 12.865 2.068 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.941 11.324 1.878 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.117 14.582 -0.098 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.349 10.267 -0.093 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.132 14.631 -2.391 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.339 10.307 -2.376 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.736 12.487 -3.508 1.00 0.00 H new ATOM 136 N VAL A 17 5.470 15.040 1.400 1.00 0.00 N ATOM 137 CA VAL A 17 5.100 16.460 1.550 1.00 0.00 C ATOM 138 C VAL A 17 3.980 16.610 2.600 1.00 0.00 C ATOM 139 O VAL A 17 4.250 16.960 3.740 1.00 0.00 O ATOM 140 CB VAL A 17 4.710 17.110 0.200 1.00 0.00 C ATOM 141 CG1 VAL A 17 4.570 18.620 0.350 1.00 0.00 C ATOM 142 CG2 VAL A 17 5.690 16.840 -0.940 1.00 0.00 C ATOM 0 H VAL A 17 4.812 14.495 0.843 1.00 0.00 H new ATOM 0 HA VAL A 17 5.979 16.999 1.904 1.00 0.00 H new ATOM 0 HB VAL A 17 3.761 16.643 -0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.296 19.057 -0.610 1.00 0.00 H new ATOM 0 HG12 VAL A 17 3.796 18.842 1.085 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.518 19.042 0.683 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.338 17.333 -1.846 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.673 17.228 -0.674 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.759 15.766 -1.114 1.00 0.00 H new ATOM 144 N CYS A 18 2.760 16.190 2.250 1.00 0.00 N ATOM 145 CA CYS A 18 1.550 16.510 3.030 1.00 0.00 C ATOM 146 C CYS A 18 0.830 15.350 3.730 1.00 0.00 C ATOM 147 O CYS A 18 -0.330 15.480 4.150 1.00 0.00 O ATOM 148 CB CYS A 18 0.570 17.320 2.200 1.00 0.00 C ATOM 149 SG CYS A 18 -0.100 16.540 0.690 1.00 0.00 S ATOM 0 H CYS A 18 2.579 15.621 1.423 1.00 0.00 H new ATOM 0 HA CYS A 18 1.944 17.098 3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.270 17.591 2.840 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.062 18.248 1.910 1.00 0.00 H new ATOM 151 N GLY A 19 1.680 14.490 4.240 1.00 0.00 N ATOM 152 CA GLY A 19 1.370 13.130 4.740 1.00 0.00 C ATOM 153 C GLY A 19 0.240 13.080 5.770 1.00 0.00 C ATOM 154 O GLY A 19 -0.650 12.230 5.680 1.00 0.00 O ATOM 0 H GLY A 19 2.671 14.714 4.332 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.103 12.497 3.894 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.270 12.705 5.185 1.00 0.00 H new ATOM 156 N ASP A 20 0.450 13.820 6.850 1.00 0.00 N ATOM 157 CA ASP A 20 -0.630 14.230 7.770 1.00 0.00 C ATOM 158 C ASP A 20 -0.540 15.750 8.020 1.00 0.00 C ATOM 159 O ASP A 20 -0.090 16.210 9.060 1.00 0.00 O ATOM 160 CB ASP A 20 -0.550 13.420 9.080 1.00 0.00 C ATOM 161 CG ASP A 20 -0.720 11.920 8.840 1.00 0.00 C ATOM 162 OD1 ASP A 20 -1.880 11.460 8.890 1.00 0.00 O ATOM 163 OD2 ASP A 20 0.330 11.260 8.640 1.00 0.00 O ATOM 0 H ASP A 20 1.372 14.159 7.123 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.601 14.020 7.322 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.411 13.603 9.561 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.322 13.766 9.768 1.00 0.00 H new ATOM 165 N ARG A 21 -0.620 16.450 6.890 1.00 0.00 N ATOM 166 CA ARG A 21 -0.520 17.910 6.790 1.00 0.00 C ATOM 167 C ARG A 21 -1.580 18.590 5.900 1.00 0.00 C ATOM 168 O ARG A 21 -1.770 19.800 5.970 1.00 0.00 O ATOM 169 CB ARG A 21 0.880 18.210 6.250 1.00 0.00 C ATOM 170 CG ARG A 21 1.910 18.470 7.340 1.00 0.00 C ATOM 171 CD ARG A 21 3.130 17.550 7.190 1.00 0.00 C ATOM 172 NE ARG A 21 2.800 16.190 7.670 1.00 0.00 N ATOM 173 CZ ARG A 21 3.230 15.040 7.150 1.00 0.00 C ATOM 174 NH1 ARG A 21 3.990 14.990 6.060 1.00 0.00 N ATOM 175 NH2 ARG A 21 3.090 13.920 7.840 1.00 0.00 N ATOM 0 H ARG A 21 -0.761 16.002 5.984 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.703 18.323 7.782 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.213 17.370 5.640 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.829 19.080 5.595 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.230 19.511 7.299 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.454 18.315 8.318 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.440 17.511 6.146 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.970 17.951 7.757 1.00 0.00 H new ATOM 0 HE ARG A 21 2.182 16.126 8.479 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.265 15.852 5.590 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.298 14.089 5.694 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.656 13.940 8.763 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.416 13.036 7.449 1.00 0.00 H new ATOM 182 N GLY A 22 -2.060 17.840 4.900 1.00 0.00 N ATOM 183 CA GLY A 22 -3.310 18.160 4.190 1.00 0.00 C ATOM 184 C GLY A 22 -3.180 17.950 2.670 1.00 0.00 C ATOM 185 O GLY A 22 -2.270 18.500 2.050 1.00 0.00 O ATOM 0 H GLY A 22 -1.597 16.997 4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.116 17.535 4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.586 19.195 4.391 1.00 0.00 H new ATOM 187 N PHE A 23 -3.940 16.990 2.190 1.00 0.00 N ATOM 188 CA PHE A 23 -4.020 16.650 0.750 1.00 0.00 C ATOM 189 C PHE A 23 -5.190 17.310 -0.010 1.00 0.00 C ATOM 190 O PHE A 23 -6.280 17.530 0.510 1.00 0.00 O ATOM 191 CB PHE A 23 -4.160 15.150 0.510 1.00 0.00 C ATOM 192 CG PHE A 23 -2.950 14.310 0.920 1.00 0.00 C ATOM 193 CD1 PHE A 23 -2.790 13.910 2.260 1.00 0.00 C ATOM 194 CD2 PHE A 23 -2.070 13.860 -0.090 1.00 0.00 C ATOM 195 CE1 PHE A 23 -1.730 13.040 2.600 1.00 0.00 C ATOM 196 CE2 PHE A 23 -1.010 12.990 0.250 1.00 0.00 C ATOM 197 CZ PHE A 23 -0.850 12.600 1.590 1.00 0.00 C ATOM 0 H PHE A 23 -4.534 16.406 2.779 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.075 17.037 0.368 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.033 14.791 1.055 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.355 14.984 -0.550 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.470 14.264 3.020 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.207 14.178 -1.113 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.595 12.716 3.621 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -0.332 12.630 -0.510 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.032 11.946 1.853 1.00 0.00 H new ATOM 199 N TYR A 24 -4.880 17.500 -1.280 1.00 0.00 N ATOM 200 CA TYR A 24 -5.800 17.850 -2.390 1.00 0.00 C ATOM 201 C TYR A 24 -5.100 17.500 -3.710 1.00 0.00 C ATOM 202 O TYR A 24 -3.950 17.880 -3.950 1.00 0.00 O ATOM 203 CB TYR A 24 -6.120 19.350 -2.370 1.00 0.00 C ATOM 204 CG TYR A 24 -7.250 19.710 -3.340 1.00 0.00 C ATOM 205 CD1 TYR A 24 -8.580 19.640 -2.870 1.00 0.00 C ATOM 206 CD2 TYR A 24 -6.940 20.030 -4.680 1.00 0.00 C ATOM 207 CE1 TYR A 24 -9.630 19.900 -3.770 1.00 0.00 C ATOM 208 CE2 TYR A 24 -7.990 20.290 -5.580 1.00 0.00 C ATOM 209 CZ TYR A 24 -9.320 20.220 -5.110 1.00 0.00 C ATOM 210 OH TYR A 24 -10.340 20.550 -5.950 1.00 0.00 O ATOM 0 H TYR A 24 -3.917 17.412 -1.604 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.733 17.297 -2.284 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.401 19.647 -1.360 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -5.225 19.915 -2.631 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.787 19.392 -1.840 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -5.912 20.075 -5.009 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -10.658 19.855 -3.441 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.783 20.538 -6.610 1.00 0.00 H new ATOM 0 HH TYR A 24 -9.980 20.747 -6.840 1.00 0.00 H new ATOM 213 N PHE A 25 -5.860 16.850 -4.580 1.00 0.00 N ATOM 214 CA PHE A 25 -5.330 16.310 -5.850 1.00 0.00 C ATOM 215 C PHE A 25 -5.870 17.050 -7.080 1.00 0.00 C ATOM 216 O PHE A 25 -7.020 16.890 -7.470 1.00 0.00 O ATOM 217 CB PHE A 25 -5.620 14.810 -5.930 1.00 0.00 C ATOM 218 CG PHE A 25 -4.820 13.970 -4.930 1.00 0.00 C ATOM 219 CD1 PHE A 25 -3.570 13.440 -5.320 1.00 0.00 C ATOM 220 CD2 PHE A 25 -5.380 13.660 -3.670 1.00 0.00 C ATOM 221 CE1 PHE A 25 -2.870 12.570 -4.450 1.00 0.00 C ATOM 222 CE2 PHE A 25 -4.680 12.800 -2.790 1.00 0.00 C ATOM 223 CZ PHE A 25 -3.440 12.260 -3.190 1.00 0.00 C ATOM 0 H PHE A 25 -6.855 16.677 -4.439 1.00 0.00 H new ATOM 0 HA PHE A 25 -4.252 16.469 -5.856 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -6.684 14.646 -5.759 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -5.402 14.461 -6.939 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.149 13.698 -6.280 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.334 14.076 -3.381 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.919 12.150 -4.741 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.092 12.560 -1.821 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.913 11.595 -2.521 1.00 0.00 H new ATOM 225 N ASN A 26 -5.040 17.960 -7.580 1.00 0.00 N ATOM 226 CA ASN A 26 -5.160 18.570 -8.920 1.00 0.00 C ATOM 227 C ASN A 26 -4.990 17.570 -10.070 1.00 0.00 C ATOM 228 O ASN A 26 -4.240 17.820 -11.010 1.00 0.00 O ATOM 229 CB ASN A 26 -4.080 19.660 -8.970 1.00 0.00 C ATOM 230 CG ASN A 26 -4.390 20.940 -8.190 1.00 0.00 C ATOM 231 OD1 ASN A 26 -3.770 22.010 -8.640 1.00 0.00 O flip ATOM 232 ND2 ASN A 26 -5.060 20.980 -7.170 1.00 0.00 N flip ATOM 0 H ASN A 26 -4.238 18.311 -7.056 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.165 18.968 -9.060 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.149 19.241 -8.588 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.906 19.925 -10.013 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.533 20.140 -6.837 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -5.147 21.854 -6.651 1.00 0.00 H new ATOM 236 N LYS A 27 -5.880 16.580 -10.120 1.00 0.00 N ATOM 237 CA LYS A 27 -5.720 15.330 -10.900 1.00 0.00 C ATOM 238 C LYS A 27 -5.050 15.490 -12.290 1.00 0.00 C ATOM 239 O LYS A 27 -3.840 15.280 -12.350 1.00 0.00 O ATOM 240 CB LYS A 27 -6.990 14.480 -10.800 1.00 0.00 C ATOM 241 CG LYS A 27 -7.010 13.630 -9.520 1.00 0.00 C ATOM 242 CD LYS A 27 -5.920 12.560 -9.550 1.00 0.00 C ATOM 243 CE LYS A 27 -5.880 11.740 -8.260 1.00 0.00 C ATOM 244 NZ LYS A 27 -4.750 10.810 -8.300 1.00 0.00 N ATOM 0 H LYS A 27 -6.761 16.616 -9.608 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.942 14.727 -10.431 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.865 15.130 -10.818 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.060 13.828 -11.670 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.868 14.273 -8.651 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.985 13.156 -9.410 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.090 11.895 -10.396 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.951 13.035 -9.707 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.788 12.403 -7.399 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.813 11.189 -8.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.726 10.254 -7.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.856 10.169 -9.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.863 11.345 -8.395 1.00 0.00 H new ATOM 248 N PRO A 28 -5.770 15.810 -13.360 1.00 0.00 N ATOM 249 CA PRO A 28 -5.250 16.850 -14.280 1.00 0.00 C ATOM 250 C PRO A 28 -6.040 18.170 -14.170 1.00 0.00 C ATOM 251 O PRO A 28 -6.540 18.700 -15.170 1.00 0.00 O ATOM 252 CB PRO A 28 -5.350 16.200 -15.670 1.00 0.00 C ATOM 253 CG PRO A 28 -6.610 15.350 -15.560 1.00 0.00 C ATOM 254 CD PRO A 28 -6.550 14.820 -14.120 1.00 0.00 C ATOM 0 HA PRO A 28 -4.227 17.146 -14.046 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.434 16.947 -16.460 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.473 15.594 -15.896 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.510 15.939 -15.735 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.614 14.539 -16.288 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.551 14.707 -13.703 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.077 13.839 -14.084 1.00 0.00 H new ATOM 255 N THR A 29 -6.110 18.730 -12.970 1.00 0.00 N ATOM 256 CA THR A 29 -6.900 19.950 -12.710 1.00 0.00 C ATOM 257 C THR A 29 -6.060 21.080 -12.080 1.00 0.00 C ATOM 258 O THR A 29 -4.840 21.130 -12.260 1.00 0.00 O ATOM 259 CB THR A 29 -8.150 19.640 -11.850 1.00 0.00 C ATOM 260 OG1 THR A 29 -7.760 19.150 -10.570 1.00 0.00 O ATOM 261 CG2 THR A 29 -9.150 18.720 -12.560 1.00 0.00 C ATOM 0 H THR A 29 -5.629 18.364 -12.148 1.00 0.00 H new ATOM 0 HA THR A 29 -7.236 20.312 -13.681 1.00 0.00 H new ATOM 0 HB THR A 29 -8.689 20.575 -11.699 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.559 18.959 -10.035 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.004 18.539 -11.908 1.00 0.00 H new ATOM 0 HG22 THR A 29 -9.490 19.194 -13.481 1.00 0.00 H new ATOM 0 HG23 THR A 29 -8.667 17.772 -12.797 1.00 0.00 H new ATOM 352 N PRO A 39 -4.540 22.700 -15.590 1.00 0.00 N ATOM 353 CA PRO A 39 -4.380 24.150 -15.320 1.00 0.00 C ATOM 354 C PRO A 39 -3.250 24.470 -14.340 1.00 0.00 C ATOM 355 O PRO A 39 -2.430 25.350 -14.610 1.00 0.00 O ATOM 356 CB PRO A 39 -5.730 24.620 -14.760 1.00 0.00 C ATOM 357 CG PRO A 39 -6.720 23.650 -15.380 1.00 0.00 C ATOM 358 CD PRO A 39 -5.960 22.330 -15.370 1.00 0.00 C ATOM 0 HA PRO A 39 -4.103 24.666 -16.239 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -5.751 24.576 -13.671 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -5.946 25.651 -15.042 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -7.642 23.589 -14.801 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.998 23.948 -16.391 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.089 21.808 -14.422 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -6.319 21.662 -16.153 1.00 0.00 H new ATOM 359 N GLN A 40 -3.180 23.720 -13.240 1.00 0.00 N ATOM 360 CA GLN A 40 -2.070 23.840 -12.280 1.00 0.00 C ATOM 361 C GLN A 40 -1.240 22.540 -12.280 1.00 0.00 C ATOM 362 O GLN A 40 -1.440 21.670 -11.430 1.00 0.00 O ATOM 363 CB GLN A 40 -2.670 24.180 -10.910 1.00 0.00 C ATOM 364 CG GLN A 40 -1.640 24.730 -9.920 1.00 0.00 C ATOM 365 CD GLN A 40 -2.220 24.820 -8.500 1.00 0.00 C ATOM 366 OE1 GLN A 40 -1.370 24.620 -7.520 1.00 0.00 O flip ATOM 367 NE2 GLN A 40 -3.400 25.010 -8.260 1.00 0.00 N flip ATOM 0 H GLN A 40 -3.878 23.020 -12.987 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.380 24.638 -12.554 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -3.466 24.913 -11.041 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.127 23.285 -10.489 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.759 24.088 -9.915 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.313 25.718 -10.244 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.057 25.165 -9.024 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.730 25.014 -7.295 1.00 0.00 H new ATOM 371 N THR A 41 -0.580 22.390 -13.430 1.00 0.00 N ATOM 372 CA THR A 41 0.330 21.290 -13.870 1.00 0.00 C ATOM 373 C THR A 41 -0.290 19.910 -14.090 1.00 0.00 C ATOM 374 O THR A 41 0.080 19.200 -15.020 1.00 0.00 O ATOM 375 CB THR A 41 1.610 21.110 -13.030 1.00 0.00 C ATOM 376 OG1 THR A 41 1.290 20.620 -11.730 1.00 0.00 O ATOM 377 CG2 THR A 41 2.470 22.370 -12.970 1.00 0.00 C ATOM 0 H THR A 41 -0.667 23.097 -14.160 1.00 0.00 H new ATOM 0 HA THR A 41 0.590 21.689 -14.850 1.00 0.00 H new ATOM 0 HB THR A 41 2.223 20.364 -13.536 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.864 21.055 -11.066 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.355 22.178 -12.364 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.774 22.651 -13.978 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.895 23.182 -12.525 1.00 0.00 H new ATOM 380 N GLY A 42 -1.140 19.550 -13.150 1.00 0.00 N ATOM 381 CA GLY A 42 -1.840 18.260 -13.090 1.00 0.00 C ATOM 382 C GLY A 42 -1.010 17.280 -12.260 1.00 0.00 C ATOM 383 O GLY A 42 0.110 16.930 -12.620 1.00 0.00 O ATOM 0 H GLY A 42 -1.379 20.164 -12.371 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.827 18.388 -12.645 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -1.992 17.867 -14.095 1.00 0.00 H new ATOM 385 N ILE A 43 -1.550 16.950 -11.090 1.00 0.00 N ATOM 386 CA ILE A 43 -1.050 15.870 -10.210 1.00 0.00 C ATOM 387 C ILE A 43 -0.480 14.660 -10.970 1.00 0.00 C ATOM 388 O ILE A 43 0.700 14.370 -10.840 1.00 0.00 O ATOM 389 CB ILE A 43 -2.100 15.550 -9.120 1.00 0.00 C ATOM 390 CG1 ILE A 43 -1.800 16.340 -7.830 1.00 0.00 C ATOM 391 CG2 ILE A 43 -2.410 14.070 -8.840 1.00 0.00 C ATOM 392 CD1 ILE A 43 -0.480 15.970 -7.150 1.00 0.00 C ATOM 0 H ILE A 43 -2.366 17.430 -10.709 1.00 0.00 H new ATOM 0 HA ILE A 43 -0.166 16.231 -9.685 1.00 0.00 H new ATOM 0 HB ILE A 43 -3.038 15.890 -9.559 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.786 17.404 -8.066 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -2.615 16.180 -7.124 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -3.162 13.998 -8.054 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -2.787 13.599 -9.748 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -1.501 13.562 -8.519 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.351 16.574 -6.252 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -0.494 14.915 -6.878 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.347 16.157 -7.835 1.00 0.00 H new ATOM 394 N VAL A 44 -1.260 14.120 -11.910 1.00 0.00 N ATOM 395 CA VAL A 44 -0.850 12.960 -12.730 1.00 0.00 C ATOM 396 C VAL A 44 0.430 13.240 -13.540 1.00 0.00 C ATOM 397 O VAL A 44 1.450 12.600 -13.330 1.00 0.00 O ATOM 398 CB VAL A 44 -2.020 12.470 -13.620 1.00 0.00 C ATOM 399 CG1 VAL A 44 -1.630 11.250 -14.460 1.00 0.00 C ATOM 400 CG2 VAL A 44 -3.230 12.090 -12.770 1.00 0.00 C ATOM 0 H VAL A 44 -2.193 14.468 -12.129 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.598 12.148 -12.048 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.267 13.299 -14.283 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -2.480 10.940 -15.068 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.793 11.508 -15.110 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.339 10.432 -13.801 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -4.037 11.749 -13.418 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.955 11.290 -12.082 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -3.563 12.959 -12.202 1.00 0.00 H new ATOM 402 N ASP A 45 0.420 14.420 -14.140 1.00 0.00 N ATOM 403 CA ASP A 45 1.530 14.950 -14.960 1.00 0.00 C ATOM 404 C ASP A 45 2.810 15.140 -14.110 1.00 0.00 C ATOM 405 O ASP A 45 3.810 14.460 -14.320 1.00 0.00 O ATOM 406 CB ASP A 45 1.130 16.280 -15.610 1.00 0.00 C ATOM 407 CG ASP A 45 -0.210 16.240 -16.360 1.00 0.00 C ATOM 408 OD1 ASP A 45 -1.250 16.260 -15.670 1.00 0.00 O ATOM 409 OD2 ASP A 45 -0.160 16.090 -17.600 1.00 0.00 O ATOM 0 H ASP A 45 -0.372 15.060 -14.077 1.00 0.00 H new ATOM 0 HA ASP A 45 1.743 14.222 -15.743 1.00 0.00 H new ATOM 0 HB2 ASP A 45 1.078 17.047 -14.837 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.913 16.581 -16.306 1.00 0.00 H new ATOM 411 N GLU A 46 2.680 15.930 -13.040 1.00 0.00 N ATOM 412 CA GLU A 46 3.820 16.290 -12.170 1.00 0.00 C ATOM 413 C GLU A 46 4.320 15.160 -11.260 1.00 0.00 C ATOM 414 O GLU A 46 5.500 15.150 -10.900 1.00 0.00 O ATOM 415 CB GLU A 46 3.480 17.560 -11.360 1.00 0.00 C ATOM 416 CG GLU A 46 4.720 18.420 -11.070 1.00 0.00 C ATOM 417 CD GLU A 46 5.700 17.820 -10.050 1.00 0.00 C ATOM 418 OE1 GLU A 46 5.240 17.460 -8.950 1.00 0.00 O ATOM 419 OE2 GLU A 46 6.890 17.650 -10.430 1.00 0.00 O ATOM 0 H GLU A 46 1.792 16.339 -12.748 1.00 0.00 H new ATOM 0 HA GLU A 46 4.659 16.488 -12.837 1.00 0.00 H new ATOM 0 HB2 GLU A 46 2.750 18.154 -11.910 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.012 17.273 -10.418 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.252 18.591 -12.006 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.392 19.394 -10.707 1.00 0.00 H new ATOM 421 N CYS A 47 3.460 14.230 -10.860 1.00 0.00 N ATOM 422 CA CYS A 47 3.880 13.130 -9.980 1.00 0.00 C ATOM 423 C CYS A 47 4.260 11.840 -10.740 1.00 0.00 C ATOM 424 O CYS A 47 5.410 11.420 -10.700 1.00 0.00 O ATOM 425 CB CYS A 47 2.790 12.910 -8.930 1.00 0.00 C ATOM 426 SG CYS A 47 3.260 11.730 -7.620 1.00 0.00 S ATOM 0 H CYS A 47 2.475 14.209 -11.125 1.00 0.00 H new ATOM 0 HA CYS A 47 4.807 13.414 -9.482 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.541 13.867 -8.472 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.889 12.549 -9.425 1.00 0.00 H new ATOM 428 N CYS A 48 3.360 11.400 -11.620 1.00 0.00 N ATOM 429 CA CYS A 48 3.520 10.160 -12.400 1.00 0.00 C ATOM 430 C CYS A 48 4.390 10.300 -13.670 1.00 0.00 C ATOM 431 O CYS A 48 4.530 9.350 -14.430 1.00 0.00 O ATOM 432 CB CYS A 48 2.120 9.590 -12.660 1.00 0.00 C ATOM 433 SG CYS A 48 1.990 8.060 -13.670 1.00 0.00 S ATOM 0 H CYS A 48 2.490 11.894 -11.817 1.00 0.00 H new ATOM 0 HA CYS A 48 4.102 9.449 -11.814 1.00 0.00 H new ATOM 0 HB2 CYS A 48 1.654 9.394 -11.694 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.529 10.365 -13.148 1.00 0.00 H new ATOM 435 N PHE A 49 4.910 11.500 -13.930 1.00 0.00 N ATOM 436 CA PHE A 49 6.040 11.670 -14.860 1.00 0.00 C ATOM 437 C PHE A 49 7.270 12.380 -14.260 1.00 0.00 C ATOM 438 O PHE A 49 8.410 12.020 -14.570 1.00 0.00 O ATOM 439 CB PHE A 49 5.510 12.400 -16.100 1.00 0.00 C ATOM 440 CG PHE A 49 4.460 11.580 -16.850 1.00 0.00 C ATOM 441 CD1 PHE A 49 4.850 10.440 -17.590 1.00 0.00 C ATOM 442 CD2 PHE A 49 3.090 11.840 -16.610 1.00 0.00 C ATOM 443 CE1 PHE A 49 3.870 9.540 -18.060 1.00 0.00 C ATOM 444 CE2 PHE A 49 2.100 10.950 -17.070 1.00 0.00 C ATOM 445 CZ PHE A 49 2.510 9.800 -17.790 1.00 0.00 C ATOM 0 H PHE A 49 4.573 12.368 -13.515 1.00 0.00 H new ATOM 0 HA PHE A 49 6.419 10.681 -15.115 1.00 0.00 H new ATOM 0 HB2 PHE A 49 5.077 13.354 -15.800 1.00 0.00 H new ATOM 0 HB3 PHE A 49 6.340 12.624 -16.770 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.895 10.259 -17.795 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.801 12.729 -16.069 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.158 8.662 -18.620 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.054 11.139 -16.879 1.00 0.00 H new ATOM 0 HZ PHE A 49 1.762 9.105 -18.141 1.00 0.00 H new ATOM 447 N ARG A 50 7.050 13.260 -13.290 1.00 0.00 N ATOM 448 CA ARG A 50 8.060 14.290 -12.940 1.00 0.00 C ATOM 449 C ARG A 50 8.770 14.110 -11.590 1.00 0.00 C ATOM 450 O ARG A 50 9.940 13.770 -11.600 1.00 0.00 O ATOM 451 CB ARG A 50 7.560 15.720 -13.190 1.00 0.00 C ATOM 452 CG ARG A 50 7.590 16.060 -14.680 1.00 0.00 C ATOM 453 CD ARG A 50 7.090 17.480 -14.950 1.00 0.00 C ATOM 454 NE ARG A 50 5.620 17.530 -14.930 1.00 0.00 N ATOM 455 CZ ARG A 50 4.860 18.620 -14.770 1.00 0.00 C ATOM 456 NH1 ARG A 50 5.380 19.820 -14.520 1.00 0.00 N ATOM 457 NH2 ARG A 50 3.570 18.580 -15.080 1.00 0.00 N ATOM 0 H ARG A 50 6.198 13.294 -12.730 1.00 0.00 H new ATOM 0 HA ARG A 50 8.866 14.112 -13.652 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.544 15.825 -12.810 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.181 16.427 -12.640 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.608 15.956 -15.056 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.973 15.347 -15.228 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.492 18.160 -14.199 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.457 17.821 -15.918 1.00 0.00 H new ATOM 0 HE ARG A 50 5.130 16.644 -15.050 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.391 19.932 -14.444 1.00 0.00 H new ATOM 0 HH12 ARG A 50 4.767 20.627 -14.404 1.00 0.00 H new ATOM 0 HH21 ARG A 50 3.158 17.719 -15.440 1.00 0.00 H new ATOM 0 HH22 ARG A 50 2.990 19.410 -14.958 1.00 0.00 H new ATOM 464 N SER A 51 8.190 14.580 -10.480 1.00 0.00 N ATOM 465 CA SER A 51 8.600 14.180 -9.120 1.00 0.00 C ATOM 466 C SER A 51 7.670 14.760 -8.030 1.00 0.00 C ATOM 467 O SER A 51 7.440 15.970 -8.070 1.00 0.00 O ATOM 468 CB SER A 51 9.990 14.640 -8.680 1.00 0.00 C ATOM 469 OG SER A 51 10.130 16.040 -8.960 1.00 0.00 O ATOM 0 H SER A 51 7.421 15.250 -10.494 1.00 0.00 H new ATOM 0 HA SER A 51 8.566 13.094 -9.202 1.00 0.00 H new ATOM 0 HB2 SER A 51 10.128 14.454 -7.615 1.00 0.00 H new ATOM 0 HB3 SER A 51 10.758 14.072 -9.205 1.00 0.00 H new ATOM 0 HG SER A 51 9.773 16.561 -8.210 1.00 0.00 H new ATOM 472 N CYS A 52 7.410 14.050 -6.930 1.00 0.00 N ATOM 473 CA CYS A 52 6.250 14.430 -6.100 1.00 0.00 C ATOM 474 C CYS A 52 6.740 15.010 -4.760 1.00 0.00 C ATOM 475 O CYS A 52 6.480 14.520 -3.670 1.00 0.00 O ATOM 476 CB CYS A 52 5.300 13.240 -5.890 1.00 0.00 C ATOM 477 SG CYS A 52 5.240 12.080 -7.300 1.00 0.00 S ATOM 0 H CYS A 52 7.950 13.250 -6.600 1.00 0.00 H new ATOM 0 HA CYS A 52 5.680 15.199 -6.621 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.608 12.695 -4.997 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.296 13.619 -5.701 1.00 0.00 H new ATOM 479 N ASP A 53 7.400 16.150 -4.920 1.00 0.00 N ATOM 480 CA ASP A 53 8.270 16.770 -3.890 1.00 0.00 C ATOM 481 C ASP A 53 7.820 18.160 -3.440 1.00 0.00 C ATOM 482 O ASP A 53 7.310 18.930 -4.240 1.00 0.00 O ATOM 483 CB ASP A 53 9.760 16.800 -4.280 1.00 0.00 C ATOM 484 CG ASP A 53 10.130 17.070 -5.750 1.00 0.00 C ATOM 485 OD1 ASP A 53 9.260 17.490 -6.550 1.00 0.00 O ATOM 486 OD2 ASP A 53 11.290 16.740 -6.100 1.00 0.00 O ATOM 0 H ASP A 53 7.354 16.692 -5.783 1.00 0.00 H new ATOM 0 HA ASP A 53 8.157 16.102 -3.036 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.247 17.561 -3.671 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.195 15.841 -4.000 1.00 0.00 H new ATOM 488 N LEU A 54 8.340 18.510 -2.270 1.00 0.00 N ATOM 489 CA LEU A 54 8.110 19.800 -1.560 1.00 0.00 C ATOM 490 C LEU A 54 8.720 21.060 -2.220 1.00 0.00 C ATOM 491 O LEU A 54 8.730 22.150 -1.650 1.00 0.00 O ATOM 492 CB LEU A 54 8.570 19.680 -0.100 1.00 0.00 C ATOM 493 CG LEU A 54 10.040 19.270 0.020 1.00 0.00 C ATOM 494 CD1 LEU A 54 10.710 20.040 1.160 1.00 0.00 C ATOM 495 CD2 LEU A 54 10.200 17.760 0.230 1.00 0.00 C ATOM 0 H LEU A 54 8.962 17.889 -1.753 1.00 0.00 H new ATOM 0 HA LEU A 54 7.034 19.964 -1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.420 20.635 0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.949 18.947 0.414 1.00 0.00 H new ATOM 0 HG LEU A 54 10.530 19.521 -0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 54 11.755 19.741 1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 54 10.653 21.110 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 54 10.200 19.819 2.098 1.00 0.00 H new ATOM 0 HD21 LEU A 54 11.259 17.514 0.310 1.00 0.00 H new ATOM 0 HD22 LEU A 54 9.689 17.464 1.146 1.00 0.00 H new ATOM 0 HD23 LEU A 54 9.766 17.227 -0.616 1.00 0.00 H new ATOM 497 N ARG A 55 9.060 20.870 -3.490 1.00 0.00 N ATOM 498 CA ARG A 55 9.630 21.820 -4.460 1.00 0.00 C ATOM 499 C ARG A 55 9.460 21.140 -5.830 1.00 0.00 C ATOM 500 O ARG A 55 10.090 20.100 -6.050 1.00 0.00 O ATOM 501 CB ARG A 55 11.100 22.100 -4.130 1.00 0.00 C ATOM 502 CG ARG A 55 11.650 23.280 -4.940 1.00 0.00 C ATOM 503 CD ARG A 55 13.010 23.740 -4.420 1.00 0.00 C ATOM 504 NE ARG A 55 12.850 24.340 -3.080 1.00 0.00 N ATOM 505 CZ ARG A 55 13.830 24.740 -2.260 1.00 0.00 C ATOM 506 NH1 ARG A 55 15.110 24.630 -2.580 1.00 0.00 N ATOM 507 NH2 ARG A 55 13.520 25.250 -1.080 1.00 0.00 N ATOM 0 H ARG A 55 8.933 19.953 -3.918 1.00 0.00 H new ATOM 0 HA ARG A 55 9.134 22.791 -4.443 1.00 0.00 H new ATOM 0 HB2 ARG A 55 11.200 22.312 -3.065 1.00 0.00 H new ATOM 0 HB3 ARG A 55 11.695 21.210 -4.335 1.00 0.00 H new ATOM 0 HG2 ARG A 55 11.740 22.991 -5.987 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.945 24.110 -4.898 1.00 0.00 H new ATOM 0 HD2 ARG A 55 13.697 22.895 -4.372 1.00 0.00 H new ATOM 0 HD3 ARG A 55 13.446 24.467 -5.105 1.00 0.00 H new ATOM 0 HE ARG A 55 11.894 24.462 -2.745 1.00 0.00 H new ATOM 0 HH11 ARG A 55 15.378 24.229 -3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.828 24.946 -1.928 1.00 0.00 H new ATOM 0 HH21 ARG A 55 12.542 25.335 -0.802 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.259 25.558 -0.447 1.00 0.00 H new ATOM 514 N ARG A 56 8.310 21.480 -6.420 1.00 0.00 N ATOM 515 CA ARG A 56 7.720 21.050 -7.730 1.00 0.00 C ATOM 516 C ARG A 56 6.250 20.600 -7.620 1.00 0.00 C ATOM 517 O ARG A 56 5.520 20.580 -8.610 1.00 0.00 O ATOM 518 CB ARG A 56 8.480 19.970 -8.510 1.00 0.00 C ATOM 519 CG ARG A 56 9.660 20.540 -9.320 1.00 0.00 C ATOM 520 CD ARG A 56 10.550 19.440 -9.890 1.00 0.00 C ATOM 521 NE ARG A 56 11.400 18.870 -8.820 1.00 0.00 N ATOM 522 CZ ARG A 56 12.720 18.670 -8.890 1.00 0.00 C ATOM 523 NH1 ARG A 56 13.450 19.030 -9.940 1.00 0.00 N ATOM 524 NH2 ARG A 56 13.310 17.930 -7.970 1.00 0.00 N ATOM 0 H ARG A 56 7.685 22.137 -5.953 1.00 0.00 H new ATOM 0 HA ARG A 56 7.805 21.976 -8.299 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.852 19.219 -7.813 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.791 19.464 -9.186 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.277 21.154 -10.135 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.255 21.193 -8.682 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.935 18.657 -10.333 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.175 19.843 -10.686 1.00 0.00 H new ATOM 0 HE ARG A 56 10.936 18.606 -7.951 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.005 19.481 -10.740 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.455 18.856 -9.946 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.759 17.518 -7.217 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.316 17.770 -8.012 1.00 0.00 H new ATOM 531 N LEU A 57 5.890 20.060 -6.450 1.00 0.00 N ATOM 532 CA LEU A 57 4.560 19.530 -6.160 1.00 0.00 C ATOM 533 C LEU A 57 3.770 20.280 -5.060 1.00 0.00 C ATOM 534 O LEU A 57 2.550 20.340 -5.160 1.00 0.00 O ATOM 535 CB LEU A 57 4.800 18.070 -5.820 1.00 0.00 C ATOM 536 CG LEU A 57 3.490 17.400 -5.550 1.00 0.00 C ATOM 537 CD1 LEU A 57 3.100 16.410 -6.640 1.00 0.00 C ATOM 538 CD2 LEU A 57 3.480 16.710 -4.190 1.00 0.00 C ATOM 0 H LEU A 57 6.533 19.979 -5.662 1.00 0.00 H new ATOM 0 HA LEU A 57 3.906 19.664 -7.022 1.00 0.00 H new ATOM 0 HB2 LEU A 57 5.312 17.573 -6.644 1.00 0.00 H new ATOM 0 HB3 LEU A 57 5.448 17.990 -4.947 1.00 0.00 H new ATOM 0 HG LEU A 57 2.745 18.195 -5.545 1.00 0.00 H new ATOM 0 HD11 LEU A 57 2.142 15.954 -6.392 1.00 0.00 H new ATOM 0 HD12 LEU A 57 3.017 16.932 -7.593 1.00 0.00 H new ATOM 0 HD13 LEU A 57 3.862 15.634 -6.716 1.00 0.00 H new ATOM 0 HD21 LEU A 57 2.512 16.235 -4.030 1.00 0.00 H new ATOM 0 HD22 LEU A 57 4.265 15.954 -4.160 1.00 0.00 H new ATOM 0 HD23 LEU A 57 3.656 17.447 -3.407 1.00 0.00 H new ATOM 540 N GLU A 58 4.460 20.780 -4.030 1.00 0.00 N ATOM 541 CA GLU A 58 3.850 21.360 -2.810 1.00 0.00 C ATOM 542 C GLU A 58 2.520 22.090 -2.990 1.00 0.00 C ATOM 543 O GLU A 58 1.540 21.720 -2.340 1.00 0.00 O ATOM 544 CB GLU A 58 4.850 22.340 -2.170 1.00 0.00 C ATOM 545 CG GLU A 58 5.010 22.100 -0.680 1.00 0.00 C ATOM 546 CD GLU A 58 3.790 22.450 0.190 1.00 0.00 C ATOM 547 OE1 GLU A 58 2.870 21.610 0.250 1.00 0.00 O ATOM 548 OE2 GLU A 58 3.920 23.440 0.950 1.00 0.00 O ATOM 0 H GLU A 58 5.480 20.797 -4.012 1.00 0.00 H new ATOM 0 HA GLU A 58 3.623 20.497 -2.184 1.00 0.00 H new ATOM 0 HB2 GLU A 58 5.819 22.240 -2.659 1.00 0.00 H new ATOM 0 HB3 GLU A 58 4.513 23.363 -2.338 1.00 0.00 H new ATOM 0 HG2 GLU A 58 5.254 21.049 -0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.863 22.680 -0.327 1.00 0.00 H new ATOM 550 N MET A 59 2.450 22.980 -3.980 1.00 0.00 N ATOM 551 CA MET A 59 1.250 23.780 -4.270 1.00 0.00 C ATOM 552 C MET A 59 -0.020 22.990 -4.660 1.00 0.00 C ATOM 553 O MET A 59 -1.120 23.540 -4.630 1.00 0.00 O ATOM 554 CB MET A 59 1.610 24.870 -5.290 1.00 0.00 C ATOM 555 CG MET A 59 2.050 24.380 -6.670 1.00 0.00 C ATOM 556 SD MET A 59 2.500 25.750 -7.790 1.00 0.00 S ATOM 557 CE MET A 59 3.330 24.850 -9.080 1.00 0.00 C ATOM 0 H MET A 59 3.228 23.171 -4.611 1.00 0.00 H new ATOM 0 HA MET A 59 0.950 24.233 -3.325 1.00 0.00 H new ATOM 0 HB2 MET A 59 0.745 25.521 -5.417 1.00 0.00 H new ATOM 0 HB3 MET A 59 2.410 25.481 -4.872 1.00 0.00 H new ATOM 0 HG2 MET A 59 2.903 23.711 -6.559 1.00 0.00 H new ATOM 0 HG3 MET A 59 1.245 23.798 -7.119 1.00 0.00 H new ATOM 0 HE1 MET A 59 4.268 25.347 -9.325 1.00 0.00 H new ATOM 0 HE2 MET A 59 3.535 23.835 -8.741 1.00 0.00 H new ATOM 0 HE3 MET A 59 2.696 24.816 -9.966 1.00 0.00 H new ATOM 559 N TYR A 60 0.140 21.720 -5.030 1.00 0.00 N ATOM 560 CA TYR A 60 -0.950 20.740 -5.150 1.00 0.00 C ATOM 561 C TYR A 60 -0.640 19.370 -4.510 1.00 0.00 C ATOM 562 O TYR A 60 -1.000 18.310 -5.020 1.00 0.00 O ATOM 563 CB TYR A 60 -1.390 20.570 -6.610 1.00 0.00 C ATOM 564 CG TYR A 60 -0.260 20.520 -7.640 1.00 0.00 C ATOM 565 CD1 TYR A 60 0.610 19.420 -7.720 1.00 0.00 C ATOM 566 CD2 TYR A 60 0.020 21.740 -8.300 1.00 0.00 C ATOM 567 CE1 TYR A 60 1.820 19.550 -8.420 1.00 0.00 C ATOM 568 CE2 TYR A 60 1.230 21.880 -8.990 1.00 0.00 C ATOM 569 CZ TYR A 60 2.130 20.790 -9.030 1.00 0.00 C ATOM 570 OH TYR A 60 3.200 20.890 -9.860 1.00 0.00 O ATOM 0 H TYR A 60 1.053 21.330 -5.262 1.00 0.00 H new ATOM 0 HA TYR A 60 -1.776 21.159 -4.576 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.972 19.652 -6.691 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.056 21.393 -6.868 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.351 18.484 -7.248 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.691 22.553 -8.272 1.00 0.00 H new ATOM 0 HE1 TYR A 60 2.504 18.717 -8.492 1.00 0.00 H new ATOM 0 HE2 TYR A 60 1.473 22.808 -9.485 1.00 0.00 H new ATOM 0 HH TYR A 60 4.026 20.800 -9.341 1.00 0.00 H new ATOM 573 N CYS A 61 0.070 19.420 -3.380 1.00 0.00 N ATOM 574 CA CYS A 61 -0.040 18.350 -2.380 1.00 0.00 C ATOM 575 C CYS A 61 -1.330 18.640 -1.600 1.00 0.00 C ATOM 576 O CYS A 61 -2.210 17.790 -1.580 1.00 0.00 O ATOM 577 CB CYS A 61 1.180 18.300 -1.460 1.00 0.00 C ATOM 578 SG CYS A 61 1.390 16.660 -0.690 1.00 0.00 S ATOM 0 H CYS A 61 0.715 20.172 -3.136 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.076 17.370 -2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.075 18.550 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.078 19.056 -0.681 1.00 0.00 H new ATOM 580 N ALA A 62 -1.180 19.580 -0.680 1.00 0.00 N ATOM 581 CA ALA A 62 -2.020 20.780 -0.480 1.00 0.00 C ATOM 582 C ALA A 62 -1.380 21.640 0.630 1.00 0.00 C ATOM 583 O ALA A 62 -1.070 21.100 1.700 1.00 0.00 O ATOM 584 CB ALA A 62 -3.470 20.460 -0.110 1.00 0.00 C ATOM 0 H ALA A 62 -0.421 19.534 -0.001 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.061 21.313 -1.430 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.026 21.389 0.021 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.927 19.873 -0.906 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.491 19.890 0.819 1.00 0.00 H new ATOM 586 N PRO A 63 -1.030 22.900 0.330 1.00 0.00 N ATOM 587 CA PRO A 63 -0.450 23.820 1.330 1.00 0.00 C ATOM 588 C PRO A 63 -1.510 24.280 2.350 1.00 0.00 C ATOM 589 O PRO A 63 -2.210 25.260 2.160 1.00 0.00 O ATOM 590 CB PRO A 63 0.170 24.950 0.510 1.00 0.00 C ATOM 591 CG PRO A 63 -0.670 24.980 -0.770 1.00 0.00 C ATOM 592 CD PRO A 63 -1.010 23.500 -1.010 1.00 0.00 C ATOM 0 HA PRO A 63 0.311 23.351 1.953 1.00 0.00 H new ATOM 0 HB2 PRO A 63 0.123 25.901 1.041 1.00 0.00 H new ATOM 0 HB3 PRO A 63 1.221 24.757 0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -1.569 25.584 -0.646 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -0.114 25.405 -1.606 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.974 23.391 -1.507 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.267 23.021 -1.647 1.00 0.00 H new ATOM 593 N LEU A 64 -1.750 23.370 3.290 1.00 0.00 N ATOM 594 CA LEU A 64 -2.680 23.580 4.430 1.00 0.00 C ATOM 595 C LEU A 64 -1.930 23.690 5.760 1.00 0.00 C ATOM 596 O LEU A 64 -2.150 24.630 6.520 1.00 0.00 O ATOM 597 CB LEU A 64 -3.730 22.450 4.480 1.00 0.00 C ATOM 598 CG LEU A 64 -4.630 22.440 3.230 1.00 0.00 C ATOM 599 CD1 LEU A 64 -5.460 21.150 3.210 1.00 0.00 C ATOM 600 CD2 LEU A 64 -5.540 23.660 3.160 1.00 0.00 C ATOM 0 H LEU A 64 -1.307 22.451 3.295 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.195 24.528 4.271 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.224 21.489 4.569 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -4.348 22.569 5.370 1.00 0.00 H new ATOM 0 HG LEU A 64 -3.984 22.479 2.353 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -6.098 21.141 2.326 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -4.793 20.288 3.185 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -6.080 21.102 4.105 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -6.154 23.605 2.261 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -6.185 23.684 4.039 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -4.933 24.565 3.130 1.00 0.00 H new ATOM 602 N LYS A 65 -1.160 22.660 6.090 1.00 0.00 N ATOM 603 CA LYS A 65 -0.010 22.790 7.010 1.00 0.00 C ATOM 604 C LYS A 65 1.430 22.940 6.470 1.00 0.00 C ATOM 605 O LYS A 65 2.230 23.600 7.150 1.00 0.00 O ATOM 606 CB LYS A 65 -0.070 21.740 8.140 1.00 0.00 C ATOM 607 CG LYS A 65 -1.330 21.840 9.010 1.00 0.00 C ATOM 608 CD LYS A 65 -1.420 23.170 9.760 1.00 0.00 C ATOM 609 CE LYS A 65 -2.760 23.290 10.490 1.00 0.00 C ATOM 610 NZ LYS A 65 -2.840 24.620 11.110 1.00 0.00 N ATOM 0 H LYS A 65 -1.304 21.714 5.737 1.00 0.00 H new ATOM 0 HA LYS A 65 -0.184 23.803 7.372 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -0.021 20.744 7.701 1.00 0.00 H new ATOM 0 HB3 LYS A 65 0.809 21.852 8.775 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -2.212 21.721 8.381 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -1.338 21.020 9.728 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -0.602 23.245 10.476 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -1.307 23.997 9.059 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -3.585 23.148 9.792 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -2.848 22.513 11.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -3.747 24.716 11.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -2.058 24.736 11.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -2.772 25.351 10.373 1.00 0.00 H new ATOM 614 N PRO A 66 1.790 22.390 5.300 1.00 0.00 N ATOM 615 CA PRO A 66 3.120 22.600 4.700 1.00 0.00 C ATOM 616 C PRO A 66 3.160 23.920 3.930 1.00 0.00 C ATOM 617 O PRO A 66 2.260 24.240 3.160 1.00 0.00 O ATOM 618 CB PRO A 66 3.320 21.380 3.790 1.00 0.00 C ATOM 619 CG PRO A 66 1.910 21.000 3.350 1.00 0.00 C ATOM 620 CD PRO A 66 1.020 21.400 4.530 1.00 0.00 C ATOM 0 HA PRO A 66 3.918 22.679 5.438 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.952 21.621 2.935 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.804 20.562 4.323 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.623 21.526 2.440 1.00 0.00 H new ATOM 0 HG3 PRO A 66 1.834 19.933 3.139 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.078 21.823 4.182 1.00 0.00 H new ATOM 0 HD3 PRO A 66 0.773 20.534 5.144 1.00 0.00 H new ATOM 621 N ALA A 67 4.170 24.720 4.250 1.00 0.00 N ATOM 622 CA ALA A 67 4.310 26.090 3.700 1.00 0.00 C ATOM 623 C ALA A 67 5.500 26.230 2.750 1.00 0.00 C ATOM 624 O ALA A 67 6.660 26.310 3.170 1.00 0.00 O ATOM 625 CB ALA A 67 4.380 27.100 4.860 1.00 0.00 C ATOM 0 H ALA A 67 4.917 24.453 4.892 1.00 0.00 H new ATOM 0 HA ALA A 67 3.430 26.303 3.093 1.00 0.00 H new ATOM 0 HB1 ALA A 67 4.483 28.108 4.459 1.00 0.00 H new ATOM 0 HB2 ALA A 67 3.468 27.037 5.453 1.00 0.00 H new ATOM 0 HB3 ALA A 67 5.239 26.871 5.491 1.00 0.00 H new ATOM 627 N LYS A 68 5.190 25.950 1.490 1.00 0.00 N ATOM 628 CA LYS A 68 5.990 26.350 0.310 1.00 0.00 C ATOM 629 C LYS A 68 5.110 26.240 -0.960 1.00 0.00 C ATOM 630 O LYS A 68 4.130 25.500 -0.980 1.00 0.00 O ATOM 631 CB LYS A 68 7.240 25.470 0.160 1.00 0.00 C ATOM 632 CG LYS A 68 8.380 26.290 -0.470 1.00 0.00 C ATOM 633 CD LYS A 68 9.280 25.480 -1.420 1.00 0.00 C ATOM 634 CE LYS A 68 8.710 25.310 -2.840 1.00 0.00 C ATOM 635 NZ LYS A 68 7.480 24.490 -2.820 1.00 0.00 N ATOM 0 H LYS A 68 4.353 25.423 1.240 1.00 0.00 H new ATOM 0 HA LYS A 68 6.322 27.379 0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 68 7.548 25.090 1.134 1.00 0.00 H new ATOM 0 HB3 LYS A 68 7.014 24.604 -0.463 1.00 0.00 H new ATOM 0 HG2 LYS A 68 7.951 27.128 -1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 68 8.994 26.711 0.326 1.00 0.00 H new ATOM 0 HD2 LYS A 68 10.251 25.970 -1.487 1.00 0.00 H new ATOM 0 HD3 LYS A 68 9.449 24.494 -0.988 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.493 26.288 -3.268 1.00 0.00 H new ATOM 0 HE3 LYS A 68 9.455 24.839 -3.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 7.256 24.176 -3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.626 23.659 -2.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.691 25.057 -2.449 1.00 0.00 H new ATOM 639 N SER A 69 5.580 26.850 -2.040 1.00 0.00 N ATOM 640 CA SER A 69 4.700 27.370 -3.110 1.00 0.00 C ATOM 641 C SER A 69 4.870 26.710 -4.500 1.00 0.00 C ATOM 642 O SER A 69 4.240 27.150 -5.470 1.00 0.00 O ATOM 643 CB SER A 69 4.900 28.880 -3.220 1.00 0.00 C ATOM 644 OG SER A 69 3.970 29.450 -4.150 1.00 0.00 O ATOM 0 H SER A 69 6.574 27.004 -2.211 1.00 0.00 H new ATOM 0 HA SER A 69 3.684 27.113 -2.810 1.00 0.00 H new ATOM 0 HB2 SER A 69 4.771 29.341 -2.241 1.00 0.00 H new ATOM 0 HB3 SER A 69 5.920 29.094 -3.541 1.00 0.00 H new ATOM 0 HG SER A 69 3.788 28.807 -4.866 1.00 0.00 H new ATOM 647 N ALA A 70 5.760 25.720 -4.600 1.00 0.00 N ATOM 648 CA ALA A 70 5.960 24.930 -5.820 1.00 0.00 C ATOM 649 C ALA A 70 5.770 23.450 -5.500 1.00 0.00 C ATOM 650 O ALA A 70 4.660 22.960 -5.760 1.00 0.00 O ATOM 651 CB ALA A 70 7.340 25.210 -6.430 1.00 0.00 C ATOM 652 OXT ALA A 70 6.640 22.850 -4.830 1.00 0.00 O ATOM 0 H ALA A 70 6.368 25.441 -3.830 1.00 0.00 H new ATOM 0 HA ALA A 70 5.220 25.219 -6.566 1.00 0.00 H new ATOM 0 HB1 ALA A 70 7.466 24.613 -7.333 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.420 26.268 -6.680 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.116 24.948 -5.711 1.00 0.00 H new