USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=10 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 60 TYR OH : rot 15:sc= -1.56 USER MOD Set 1.2: A 69 SER OG : rot 73:sc= 1.27 USER MOD Set 2.1: A 27 LYS NZ :NH3+ 141:sc= 0.679 (180deg=-0.124) USER MOD Set 2.2: A 29 THR OG1 : rot 180:sc= 0.472 USER MOD Single : A 4 THR OG1 : rot 55:sc= 0.366 USER MOD Single : A 15 GLN : amide:sc= -0.0578 X(o=-0.058,f=-0.058) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.292 K(o=0.29,f=-1.3) USER MOD Single : A 40 GLN : amide:sc= -2.04 K(o=-2,f=-9.7!) USER MOD Single : A 41 THR OG1 : rot -74:sc= 0.231 USER MOD Single : A 51 SER OG : rot -130:sc= 1.07 USER MOD Single : A 59 MET CE :methyl -152:sc= -0.122 (180deg=-0.923) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 140:sc= -1.36 (180deg=-5.32!) USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 3 11.070 13.640 -12.210 1.00 0.00 N ATOM 16 CA GLU A 3 11.290 12.500 -11.300 1.00 0.00 C ATOM 17 C GLU A 3 10.170 11.470 -11.530 1.00 0.00 C ATOM 18 O GLU A 3 9.010 11.810 -11.750 1.00 0.00 O ATOM 19 CB GLU A 3 11.360 12.900 -9.820 1.00 0.00 C ATOM 20 CG GLU A 3 10.200 13.710 -9.220 1.00 0.00 C ATOM 21 CD GLU A 3 8.860 12.970 -9.210 1.00 0.00 C ATOM 22 OE1 GLU A 3 8.830 11.790 -8.790 1.00 0.00 O ATOM 23 OE2 GLU A 3 7.890 13.550 -9.740 1.00 0.00 O ATOM 0 HA GLU A 3 12.265 12.073 -11.532 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.463 11.986 -9.235 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.275 13.475 -9.676 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.456 13.989 -8.198 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.087 14.636 -9.784 1.00 0.00 H new ATOM 25 N THR A 4 10.580 10.210 -11.570 1.00 0.00 N ATOM 26 CA THR A 4 9.640 9.080 -11.700 1.00 0.00 C ATOM 27 C THR A 4 9.330 8.360 -10.370 1.00 0.00 C ATOM 28 O THR A 4 9.960 7.370 -10.010 1.00 0.00 O ATOM 29 CB THR A 4 10.160 8.070 -12.730 1.00 0.00 C ATOM 30 OG1 THR A 4 11.480 7.670 -12.340 1.00 0.00 O ATOM 31 CG2 THR A 4 10.130 8.610 -14.160 1.00 0.00 C ATOM 0 H THR A 4 11.560 9.933 -11.515 1.00 0.00 H new ATOM 0 HA THR A 4 8.699 9.516 -12.037 1.00 0.00 H new ATOM 0 HB THR A 4 9.497 7.205 -12.740 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.462 7.338 -11.418 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.510 7.851 -14.844 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.105 8.863 -14.432 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.754 9.502 -14.225 1.00 0.00 H new ATOM 34 N LEU A 5 8.380 8.930 -9.620 1.00 0.00 N ATOM 35 CA LEU A 5 7.710 8.210 -8.520 1.00 0.00 C ATOM 36 C LEU A 5 6.340 7.690 -8.970 1.00 0.00 C ATOM 37 O LEU A 5 5.390 8.440 -9.180 1.00 0.00 O ATOM 38 CB LEU A 5 7.560 9.070 -7.260 1.00 0.00 C ATOM 39 CG LEU A 5 8.910 9.400 -6.610 1.00 0.00 C ATOM 40 CD1 LEU A 5 8.730 10.510 -5.580 1.00 0.00 C ATOM 41 CD2 LEU A 5 9.560 8.170 -5.970 1.00 0.00 C ATOM 0 H LEU A 5 8.055 9.888 -9.751 1.00 0.00 H new ATOM 0 HA LEU A 5 8.349 7.366 -8.262 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.047 9.997 -7.516 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.932 8.547 -6.539 1.00 0.00 H new ATOM 0 HG LEU A 5 9.583 9.741 -7.396 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.692 10.740 -5.122 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.339 11.401 -6.070 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.030 10.183 -4.811 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.513 8.453 -5.523 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.902 7.771 -5.198 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.729 7.409 -6.732 1.00 0.00 H new ATOM 43 N CYS A 6 6.320 6.380 -9.210 1.00 0.00 N ATOM 44 CA CYS A 6 5.210 5.710 -9.920 1.00 0.00 C ATOM 45 C CYS A 6 4.550 4.590 -9.100 1.00 0.00 C ATOM 46 O CYS A 6 5.150 4.010 -8.200 1.00 0.00 O ATOM 47 CB CYS A 6 5.760 5.150 -11.240 1.00 0.00 C ATOM 48 SG CYS A 6 6.430 6.450 -12.350 1.00 0.00 S ATOM 0 H CYS A 6 7.066 5.747 -8.922 1.00 0.00 H new ATOM 0 HA CYS A 6 4.427 6.447 -10.098 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.546 4.427 -11.022 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.966 4.612 -11.758 1.00 0.00 H new ATOM 50 N GLY A 7 3.260 4.390 -9.380 1.00 0.00 N ATOM 51 CA GLY A 7 2.410 3.370 -8.740 1.00 0.00 C ATOM 52 C GLY A 7 2.260 3.620 -7.230 1.00 0.00 C ATOM 53 O GLY A 7 1.950 4.730 -6.800 1.00 0.00 O ATOM 0 H GLY A 7 2.760 4.944 -10.075 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.426 3.371 -9.208 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.841 2.382 -8.904 1.00 0.00 H new ATOM 55 N ALA A 8 2.610 2.600 -6.440 1.00 0.00 N ATOM 56 CA ALA A 8 2.810 2.740 -4.980 1.00 0.00 C ATOM 57 C ALA A 8 3.600 3.990 -4.560 1.00 0.00 C ATOM 58 O ALA A 8 3.090 4.810 -3.800 1.00 0.00 O ATOM 59 CB ALA A 8 3.480 1.480 -4.430 1.00 0.00 C ATOM 0 H ALA A 8 2.764 1.653 -6.786 1.00 0.00 H new ATOM 0 HA ALA A 8 1.817 2.868 -4.550 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.626 1.585 -3.355 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.846 0.615 -4.627 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.446 1.340 -4.916 1.00 0.00 H new ATOM 61 N GLU A 9 4.720 4.260 -5.240 1.00 0.00 N ATOM 62 CA GLU A 9 5.550 5.450 -5.000 1.00 0.00 C ATOM 63 C GLU A 9 4.950 6.810 -5.340 1.00 0.00 C ATOM 64 O GLU A 9 5.230 7.780 -4.640 1.00 0.00 O ATOM 65 CB GLU A 9 6.910 5.220 -5.660 1.00 0.00 C ATOM 66 CG GLU A 9 7.830 4.370 -4.790 1.00 0.00 C ATOM 67 CD GLU A 9 8.370 5.130 -3.570 1.00 0.00 C ATOM 68 OE1 GLU A 9 9.430 5.770 -3.730 1.00 0.00 O ATOM 69 OE2 GLU A 9 7.710 5.050 -2.510 1.00 0.00 O ATOM 0 H GLU A 9 5.080 3.655 -5.978 1.00 0.00 H new ATOM 0 HA GLU A 9 5.641 5.540 -3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.767 4.730 -6.623 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.384 6.181 -5.858 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.288 3.487 -4.451 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.668 4.018 -5.392 1.00 0.00 H new ATOM 71 N LEU A 10 3.940 6.800 -6.200 1.00 0.00 N ATOM 72 CA LEU A 10 3.150 8.000 -6.520 1.00 0.00 C ATOM 73 C LEU A 10 2.160 8.340 -5.390 1.00 0.00 C ATOM 74 O LEU A 10 2.110 9.480 -4.930 1.00 0.00 O ATOM 75 CB LEU A 10 2.540 7.900 -7.930 1.00 0.00 C ATOM 76 CG LEU A 10 1.050 7.560 -8.080 1.00 0.00 C ATOM 77 CD1 LEU A 10 0.180 8.820 -8.000 1.00 0.00 C ATOM 78 CD2 LEU A 10 0.820 6.910 -9.440 1.00 0.00 C ATOM 0 H LEU A 10 3.639 5.964 -6.700 1.00 0.00 H new ATOM 0 HA LEU A 10 3.810 8.866 -6.566 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.711 8.854 -8.430 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.105 7.147 -8.479 1.00 0.00 H new ATOM 0 HG LEU A 10 0.775 6.886 -7.269 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.869 8.545 -8.110 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.329 9.305 -7.035 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.461 9.507 -8.798 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.236 6.666 -9.553 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.119 7.601 -10.229 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.413 5.998 -9.512 1.00 0.00 H new ATOM 80 N VAL A 11 1.550 7.290 -4.830 1.00 0.00 N ATOM 81 CA VAL A 11 0.680 7.380 -3.640 1.00 0.00 C ATOM 82 C VAL A 11 1.530 7.800 -2.420 1.00 0.00 C ATOM 83 O VAL A 11 1.220 8.800 -1.780 1.00 0.00 O ATOM 84 CB VAL A 11 -0.040 6.030 -3.390 1.00 0.00 C ATOM 85 CG1 VAL A 11 -1.000 6.110 -2.200 1.00 0.00 C ATOM 86 CG2 VAL A 11 -0.840 5.580 -4.620 1.00 0.00 C ATOM 0 H VAL A 11 1.644 6.340 -5.190 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.090 8.133 -3.806 1.00 0.00 H new ATOM 0 HB VAL A 11 0.746 5.306 -3.177 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.485 5.144 -2.058 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.443 6.373 -1.300 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.757 6.870 -2.393 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.331 4.630 -4.407 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.592 6.332 -4.860 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.166 5.458 -5.468 1.00 0.00 H new ATOM 88 N ASP A 12 2.660 7.120 -2.240 1.00 0.00 N ATOM 89 CA ASP A 12 3.650 7.440 -1.190 1.00 0.00 C ATOM 90 C ASP A 12 4.130 8.900 -1.220 1.00 0.00 C ATOM 91 O ASP A 12 4.050 9.580 -0.200 1.00 0.00 O ATOM 92 CB ASP A 12 4.860 6.490 -1.260 1.00 0.00 C ATOM 93 CG ASP A 12 4.520 5.010 -1.050 1.00 0.00 C ATOM 94 OD1 ASP A 12 3.690 4.730 -0.160 1.00 0.00 O ATOM 95 OD2 ASP A 12 5.050 4.190 -1.830 1.00 0.00 O ATOM 0 H ASP A 12 2.925 6.323 -2.819 1.00 0.00 H new ATOM 0 HA ASP A 12 3.127 7.298 -0.244 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.340 6.605 -2.232 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.588 6.793 -0.507 1.00 0.00 H new ATOM 97 N ALA A 13 4.500 9.390 -2.410 1.00 0.00 N ATOM 98 CA ALA A 13 4.880 10.790 -2.640 1.00 0.00 C ATOM 99 C ALA A 13 3.820 11.800 -2.160 1.00 0.00 C ATOM 100 O ALA A 13 4.090 12.580 -1.250 1.00 0.00 O ATOM 101 CB ALA A 13 5.230 11.000 -4.120 1.00 0.00 C ATOM 0 H ALA A 13 4.544 8.817 -3.253 1.00 0.00 H new ATOM 0 HA ALA A 13 5.762 10.988 -2.031 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.511 12.040 -4.283 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.063 10.352 -4.392 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.365 10.757 -4.737 1.00 0.00 H new ATOM 103 N LEU A 14 2.620 11.690 -2.720 1.00 0.00 N ATOM 104 CA LEU A 14 1.410 12.370 -2.210 1.00 0.00 C ATOM 105 C LEU A 14 1.240 12.300 -0.680 1.00 0.00 C ATOM 106 O LEU A 14 1.440 13.300 0.000 1.00 0.00 O ATOM 107 CB LEU A 14 0.170 11.830 -2.940 1.00 0.00 C ATOM 108 CG LEU A 14 -0.030 12.540 -4.290 1.00 0.00 C ATOM 109 CD1 LEU A 14 -0.750 11.640 -5.280 1.00 0.00 C ATOM 110 CD2 LEU A 14 -0.790 13.860 -4.090 1.00 0.00 C ATOM 0 H LEU A 14 2.447 11.123 -3.550 1.00 0.00 H new ATOM 0 HA LEU A 14 1.533 13.432 -2.424 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.278 10.757 -3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.713 11.971 -2.317 1.00 0.00 H new ATOM 0 HG LEU A 14 0.951 12.768 -4.707 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.878 12.168 -6.225 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.162 10.737 -5.445 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.727 11.369 -4.881 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.925 14.352 -5.053 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.765 13.655 -3.648 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.220 14.511 -3.427 1.00 0.00 H new ATOM 112 N GLN A 15 1.140 11.080 -0.150 1.00 0.00 N ATOM 113 CA GLN A 15 0.880 10.810 1.260 1.00 0.00 C ATOM 114 C GLN A 15 1.930 11.350 2.240 1.00 0.00 C ATOM 115 O GLN A 15 1.540 11.820 3.310 1.00 0.00 O ATOM 116 CB GLN A 15 0.700 9.300 1.350 1.00 0.00 C ATOM 117 CG GLN A 15 0.190 8.820 2.700 1.00 0.00 C ATOM 118 CD GLN A 15 -1.180 9.390 3.080 1.00 0.00 C ATOM 119 OE1 GLN A 15 -2.220 8.990 2.570 1.00 0.00 O ATOM 120 NE2 GLN A 15 -1.200 10.390 3.930 1.00 0.00 N ATOM 0 H GLN A 15 1.241 10.231 -0.707 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.009 11.353 1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.004 8.980 0.575 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.654 8.817 1.140 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.130 7.732 2.690 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.913 9.092 3.469 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.331 10.719 4.351 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.084 10.838 4.169 1.00 0.00 H new ATOM 124 N PHE A 16 3.220 11.330 1.890 1.00 0.00 N ATOM 125 CA PHE A 16 4.250 11.900 2.790 1.00 0.00 C ATOM 126 C PHE A 16 4.140 13.420 3.000 1.00 0.00 C ATOM 127 O PHE A 16 4.070 13.860 4.140 1.00 0.00 O ATOM 128 CB PHE A 16 5.690 11.410 2.500 1.00 0.00 C ATOM 129 CG PHE A 16 6.350 11.700 1.140 1.00 0.00 C ATOM 130 CD1 PHE A 16 6.600 13.030 0.730 1.00 0.00 C ATOM 131 CD2 PHE A 16 7.020 10.630 0.510 1.00 0.00 C ATOM 132 CE1 PHE A 16 7.520 13.300 -0.310 1.00 0.00 C ATOM 133 CE2 PHE A 16 7.950 10.880 -0.520 1.00 0.00 C ATOM 134 CZ PHE A 16 8.190 12.220 -0.920 1.00 0.00 C ATOM 0 H PHE A 16 3.578 10.940 1.018 1.00 0.00 H new ATOM 0 HA PHE A 16 4.008 11.475 3.764 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.336 11.834 3.269 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.697 10.329 2.638 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.085 13.846 1.215 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.820 9.614 0.818 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.706 14.314 -0.631 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.472 10.064 -0.997 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.901 12.417 -1.709 1.00 0.00 H new ATOM 136 N VAL A 17 3.840 14.140 1.920 1.00 0.00 N ATOM 137 CA VAL A 17 3.500 15.590 1.960 1.00 0.00 C ATOM 138 C VAL A 17 2.180 15.790 2.720 1.00 0.00 C ATOM 139 O VAL A 17 2.080 16.540 3.690 1.00 0.00 O ATOM 140 CB VAL A 17 3.390 16.150 0.530 1.00 0.00 C ATOM 141 CG1 VAL A 17 3.170 17.670 0.520 1.00 0.00 C ATOM 142 CG2 VAL A 17 4.650 15.900 -0.300 1.00 0.00 C ATOM 0 H VAL A 17 3.822 13.745 0.980 1.00 0.00 H new ATOM 0 HA VAL A 17 4.292 16.130 2.479 1.00 0.00 H new ATOM 0 HB VAL A 17 2.537 15.625 0.100 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.098 18.021 -0.510 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.247 17.908 1.049 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.008 18.162 1.013 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.516 16.316 -1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.503 16.378 0.181 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.830 14.828 -0.375 1.00 0.00 H new ATOM 144 N CYS A 18 1.170 15.040 2.290 1.00 0.00 N ATOM 145 CA CYS A 18 -0.210 15.180 2.770 1.00 0.00 C ATOM 146 C CYS A 18 -0.470 14.710 4.210 1.00 0.00 C ATOM 147 O CYS A 18 -1.440 15.140 4.830 1.00 0.00 O ATOM 148 CB CYS A 18 -1.160 14.520 1.770 1.00 0.00 C ATOM 149 SG CYS A 18 -0.980 15.130 0.050 1.00 0.00 S ATOM 0 H CYS A 18 1.283 14.307 1.590 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.403 16.251 2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.991 13.443 1.782 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.187 14.685 2.097 1.00 0.00 H new ATOM 151 N GLY A 19 0.440 13.900 4.750 1.00 0.00 N ATOM 152 CA GLY A 19 0.550 13.590 6.190 1.00 0.00 C ATOM 153 C GLY A 19 0.620 14.850 7.080 1.00 0.00 C ATOM 154 O GLY A 19 0.220 14.810 8.240 1.00 0.00 O ATOM 0 H GLY A 19 1.145 13.423 4.188 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.307 12.987 6.492 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.441 12.985 6.358 1.00 0.00 H new ATOM 156 N ASP A 20 1.210 15.910 6.530 1.00 0.00 N ATOM 157 CA ASP A 20 1.150 17.260 7.130 1.00 0.00 C ATOM 158 C ASP A 20 0.160 18.250 6.470 1.00 0.00 C ATOM 159 O ASP A 20 -0.440 19.060 7.170 1.00 0.00 O ATOM 160 CB ASP A 20 2.560 17.870 7.260 1.00 0.00 C ATOM 161 CG ASP A 20 3.380 17.880 5.970 1.00 0.00 C ATOM 162 OD1 ASP A 20 4.070 16.860 5.730 1.00 0.00 O ATOM 163 OD2 ASP A 20 3.260 18.870 5.230 1.00 0.00 O ATOM 0 H ASP A 20 1.742 15.868 5.661 1.00 0.00 H new ATOM 0 HA ASP A 20 0.731 17.098 8.123 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.465 18.894 7.620 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.111 17.315 8.019 1.00 0.00 H new ATOM 165 N ARG A 21 -0.010 18.160 5.150 1.00 0.00 N ATOM 166 CA ARG A 21 -0.780 19.150 4.380 1.00 0.00 C ATOM 167 C ARG A 21 -2.250 18.850 4.010 1.00 0.00 C ATOM 168 O ARG A 21 -2.950 19.740 3.550 1.00 0.00 O ATOM 169 CB ARG A 21 0.030 19.460 3.130 1.00 0.00 C ATOM 170 CG ARG A 21 1.120 20.470 3.450 1.00 0.00 C ATOM 171 CD ARG A 21 1.990 20.740 2.230 1.00 0.00 C ATOM 172 NE ARG A 21 3.090 21.650 2.600 1.00 0.00 N ATOM 173 CZ ARG A 21 4.390 21.370 2.590 1.00 0.00 C ATOM 174 NH1 ARG A 21 4.860 20.170 2.280 1.00 0.00 N ATOM 175 NH2 ARG A 21 5.280 22.330 2.790 1.00 0.00 N ATOM 0 H ARG A 21 0.378 17.406 4.583 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.912 19.990 5.062 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.475 18.545 2.740 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.624 19.854 2.352 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.669 21.401 3.792 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.738 20.097 4.266 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.393 19.804 1.844 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.391 21.182 1.434 1.00 0.00 H new ATOM 0 HE ARG A 21 2.827 22.591 2.894 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.216 19.417 2.036 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.866 19.999 2.285 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.969 23.288 2.952 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.276 22.112 2.782 1.00 0.00 H new ATOM 182 N GLY A 22 -2.690 17.610 4.230 1.00 0.00 N ATOM 183 CA GLY A 22 -4.000 17.100 3.790 1.00 0.00 C ATOM 184 C GLY A 22 -4.070 16.870 2.270 1.00 0.00 C ATOM 185 O GLY A 22 -3.100 17.080 1.540 1.00 0.00 O ATOM 0 H GLY A 22 -2.137 16.913 4.729 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.212 16.163 4.305 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.777 17.807 4.082 1.00 0.00 H new ATOM 187 N PHE A 23 -5.220 16.380 1.820 1.00 0.00 N ATOM 188 CA PHE A 23 -5.500 16.190 0.380 1.00 0.00 C ATOM 189 C PHE A 23 -6.600 17.100 -0.170 1.00 0.00 C ATOM 190 O PHE A 23 -7.700 17.220 0.360 1.00 0.00 O ATOM 191 CB PHE A 23 -5.880 14.750 0.030 1.00 0.00 C ATOM 192 CG PHE A 23 -4.710 13.760 0.060 1.00 0.00 C ATOM 193 CD1 PHE A 23 -3.930 13.600 -1.110 1.00 0.00 C ATOM 194 CD2 PHE A 23 -4.520 12.910 1.180 1.00 0.00 C ATOM 195 CE1 PHE A 23 -2.960 12.570 -1.170 1.00 0.00 C ATOM 196 CE2 PHE A 23 -3.550 11.880 1.120 1.00 0.00 C ATOM 197 CZ PHE A 23 -2.770 11.730 -0.060 1.00 0.00 C ATOM 0 H PHE A 23 -5.988 16.101 2.430 1.00 0.00 H new ATOM 0 HA PHE A 23 -4.553 16.455 -0.089 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -6.646 14.410 0.727 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.326 14.736 -0.965 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.074 14.260 -1.953 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.112 13.048 2.073 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.370 12.431 -2.064 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.404 11.217 1.960 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.018 10.956 -0.103 1.00 0.00 H new ATOM 199 N TYR A 24 -6.280 17.490 -1.390 1.00 0.00 N ATOM 200 CA TYR A 24 -7.040 18.370 -2.290 1.00 0.00 C ATOM 201 C TYR A 24 -6.460 18.190 -3.710 1.00 0.00 C ATOM 202 O TYR A 24 -5.460 18.800 -4.090 1.00 0.00 O ATOM 203 CB TYR A 24 -6.920 19.820 -1.800 1.00 0.00 C ATOM 204 CG TYR A 24 -7.650 20.850 -2.670 1.00 0.00 C ATOM 205 CD1 TYR A 24 -9.030 21.060 -2.450 1.00 0.00 C ATOM 206 CD2 TYR A 24 -6.940 21.530 -3.690 1.00 0.00 C ATOM 207 CE1 TYR A 24 -9.720 21.950 -3.290 1.00 0.00 C ATOM 208 CE2 TYR A 24 -7.640 22.410 -4.530 1.00 0.00 C ATOM 209 CZ TYR A 24 -9.020 22.600 -4.320 1.00 0.00 C ATOM 210 OH TYR A 24 -9.710 23.430 -5.150 1.00 0.00 O ATOM 0 H TYR A 24 -5.410 17.179 -1.823 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.101 18.119 -2.303 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.311 19.880 -0.784 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -5.864 20.087 -1.752 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -9.544 20.546 -1.651 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -5.879 21.374 -3.819 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -10.775 22.132 -3.146 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.129 22.933 -5.325 1.00 0.00 H new ATOM 0 HH TYR A 24 -9.098 23.811 -5.814 1.00 0.00 H new ATOM 213 N PHE A 25 -7.070 17.260 -4.440 1.00 0.00 N ATOM 214 CA PHE A 25 -6.610 16.900 -5.800 1.00 0.00 C ATOM 215 C PHE A 25 -6.940 17.980 -6.840 1.00 0.00 C ATOM 216 O PHE A 25 -8.030 18.060 -7.410 1.00 0.00 O ATOM 217 CB PHE A 25 -7.140 15.530 -6.230 1.00 0.00 C ATOM 218 CG PHE A 25 -6.450 14.380 -5.490 1.00 0.00 C ATOM 219 CD1 PHE A 25 -5.220 13.880 -5.970 1.00 0.00 C ATOM 220 CD2 PHE A 25 -7.100 13.780 -4.380 1.00 0.00 C ATOM 221 CE1 PHE A 25 -4.620 12.770 -5.330 1.00 0.00 C ATOM 222 CE2 PHE A 25 -6.500 12.670 -3.750 1.00 0.00 C ATOM 223 CZ PHE A 25 -5.270 12.170 -4.230 1.00 0.00 C ATOM 0 H PHE A 25 -7.885 16.736 -4.122 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.523 16.836 -5.751 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.214 15.485 -6.047 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.994 15.407 -7.303 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.740 14.342 -6.820 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.042 14.169 -4.022 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.673 12.385 -5.680 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -6.980 12.204 -2.902 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.819 11.315 -3.748 1.00 0.00 H new ATOM 225 N ASN A 26 -5.980 18.890 -6.960 1.00 0.00 N ATOM 226 CA ASN A 26 -5.770 19.670 -8.200 1.00 0.00 C ATOM 227 C ASN A 26 -5.340 18.720 -9.320 1.00 0.00 C ATOM 228 O ASN A 26 -4.170 18.410 -9.500 1.00 0.00 O ATOM 229 CB ASN A 26 -4.770 20.790 -7.890 1.00 0.00 C ATOM 230 CG ASN A 26 -4.270 21.570 -9.110 1.00 0.00 C ATOM 231 OD1 ASN A 26 -4.990 21.910 -10.040 1.00 0.00 O ATOM 232 ND2 ASN A 26 -3.040 22.020 -9.010 1.00 0.00 N ATOM 0 H ASN A 26 -5.323 19.116 -6.213 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.682 20.151 -8.555 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.236 21.490 -7.196 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.911 20.357 -7.378 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.673 22.662 -9.713 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.452 21.728 -8.229 1.00 0.00 H new ATOM 236 N LYS A 27 -6.380 18.130 -9.910 1.00 0.00 N ATOM 237 CA LYS A 27 -6.310 17.030 -10.890 1.00 0.00 C ATOM 238 C LYS A 27 -5.510 17.420 -12.160 1.00 0.00 C ATOM 239 O LYS A 27 -4.320 17.110 -12.190 1.00 0.00 O ATOM 240 CB LYS A 27 -7.710 16.400 -11.020 1.00 0.00 C ATOM 241 CG LYS A 27 -8.800 17.390 -11.460 1.00 0.00 C ATOM 242 CD LYS A 27 -10.230 16.870 -11.260 1.00 0.00 C ATOM 243 CE LYS A 27 -10.810 17.260 -9.890 1.00 0.00 C ATOM 244 NZ LYS A 27 -10.830 18.720 -9.760 1.00 0.00 N ATOM 0 H LYS A 27 -7.340 18.414 -9.713 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.689 16.200 -10.553 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.664 15.582 -11.739 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.993 15.966 -10.061 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.680 18.319 -10.902 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.655 17.630 -12.513 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.871 17.265 -12.048 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.236 15.784 -11.358 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.819 16.862 -9.785 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.210 16.822 -9.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.703 19.014 -9.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.006 19.031 -9.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.795 19.153 -10.705 1.00 0.00 H new ATOM 248 N PRO A 28 -6.130 17.960 -13.220 1.00 0.00 N ATOM 249 CA PRO A 28 -5.650 19.250 -13.770 1.00 0.00 C ATOM 250 C PRO A 28 -6.550 20.460 -13.420 1.00 0.00 C ATOM 251 O PRO A 28 -6.590 21.440 -14.170 1.00 0.00 O ATOM 252 CB PRO A 28 -5.560 19.000 -15.270 1.00 0.00 C ATOM 253 CG PRO A 28 -6.700 18.030 -15.540 1.00 0.00 C ATOM 254 CD PRO A 28 -6.670 17.120 -14.310 1.00 0.00 C ATOM 0 HA PRO A 28 -4.694 19.536 -13.332 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.676 19.923 -15.838 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.596 18.574 -15.548 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.655 18.546 -15.638 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.544 17.469 -16.462 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.667 16.753 -14.067 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.042 16.246 -14.482 1.00 0.00 H new ATOM 255 N THR A 29 -7.190 20.420 -12.250 1.00 0.00 N ATOM 256 CA THR A 29 -8.060 21.510 -11.730 1.00 0.00 C ATOM 257 C THR A 29 -8.260 21.360 -10.220 1.00 0.00 C ATOM 258 O THR A 29 -8.410 20.240 -9.710 1.00 0.00 O ATOM 259 CB THR A 29 -9.490 21.550 -12.310 1.00 0.00 C ATOM 260 OG1 THR A 29 -10.110 20.260 -12.230 1.00 0.00 O ATOM 261 CG2 THR A 29 -9.570 22.150 -13.720 1.00 0.00 C ATOM 0 H THR A 29 -7.126 19.623 -11.617 1.00 0.00 H new ATOM 0 HA THR A 29 -7.528 22.415 -12.024 1.00 0.00 H new ATOM 0 HB THR A 29 -10.058 22.238 -11.683 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.016 20.309 -12.601 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.606 22.144 -14.060 1.00 0.00 H new ATOM 0 HG22 THR A 29 -9.200 23.175 -13.701 1.00 0.00 H new ATOM 0 HG23 THR A 29 -8.961 21.557 -14.403 1.00 0.00 H new ATOM 352 N PRO A 39 1.650 23.960 -12.440 1.00 0.00 N ATOM 353 CA PRO A 39 2.070 23.170 -13.620 1.00 0.00 C ATOM 354 C PRO A 39 1.640 21.710 -13.410 1.00 0.00 C ATOM 355 O PRO A 39 2.150 20.970 -12.570 1.00 0.00 O ATOM 356 CB PRO A 39 3.590 23.340 -13.700 1.00 0.00 C ATOM 357 CG PRO A 39 3.960 23.660 -12.260 1.00 0.00 C ATOM 358 CD PRO A 39 2.830 24.550 -11.770 1.00 0.00 C ATOM 0 HA PRO A 39 1.615 23.495 -14.556 1.00 0.00 H new ATOM 0 HB2 PRO A 39 4.082 22.434 -14.054 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.874 24.143 -14.380 1.00 0.00 H new ATOM 0 HG2 PRO A 39 4.041 22.754 -11.660 1.00 0.00 H new ATOM 0 HG3 PRO A 39 4.922 24.169 -12.200 1.00 0.00 H new ATOM 0 HD2 PRO A 39 2.735 24.526 -10.684 1.00 0.00 H new ATOM 0 HD3 PRO A 39 2.980 25.592 -12.054 1.00 0.00 H new ATOM 359 N GLN A 40 0.450 21.480 -13.950 1.00 0.00 N ATOM 360 CA GLN A 40 -0.360 20.300 -13.640 1.00 0.00 C ATOM 361 C GLN A 40 -0.980 19.620 -14.880 1.00 0.00 C ATOM 362 O GLN A 40 -2.110 19.880 -15.290 1.00 0.00 O ATOM 363 CB GLN A 40 -1.360 20.700 -12.560 1.00 0.00 C ATOM 364 CG GLN A 40 -2.290 19.590 -12.070 1.00 0.00 C ATOM 365 CD GLN A 40 -1.550 18.300 -11.710 1.00 0.00 C ATOM 366 OE1 GLN A 40 -1.130 17.520 -12.550 1.00 0.00 O ATOM 367 NE2 GLN A 40 -1.600 17.900 -10.460 1.00 0.00 N ATOM 0 H GLN A 40 0.013 22.110 -14.622 1.00 0.00 H new ATOM 0 HA GLN A 40 0.278 19.506 -13.252 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.807 21.088 -11.705 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.971 21.518 -12.942 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.838 19.943 -11.196 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.027 19.375 -12.843 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.946 18.530 -9.736 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.292 16.959 -10.213 1.00 0.00 H new ATOM 371 N THR A 41 -0.180 18.710 -15.430 1.00 0.00 N ATOM 372 CA THR A 41 -0.570 17.840 -16.570 1.00 0.00 C ATOM 373 C THR A 41 -1.700 16.820 -16.330 1.00 0.00 C ATOM 374 O THR A 41 -2.350 16.370 -17.270 1.00 0.00 O ATOM 375 CB THR A 41 0.640 17.080 -17.120 1.00 0.00 C ATOM 376 OG1 THR A 41 1.370 16.420 -16.080 1.00 0.00 O ATOM 377 CG2 THR A 41 1.540 18.010 -17.940 1.00 0.00 C ATOM 0 H THR A 41 0.772 18.543 -15.103 1.00 0.00 H new ATOM 0 HA THR A 41 -0.973 18.562 -17.280 1.00 0.00 H new ATOM 0 HB THR A 41 0.268 16.302 -17.787 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.870 17.083 -15.560 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.393 17.448 -18.321 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.974 18.420 -18.776 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.895 18.824 -17.308 1.00 0.00 H new ATOM 380 N GLY A 42 -1.840 16.470 -15.070 1.00 0.00 N ATOM 381 CA GLY A 42 -2.770 15.450 -14.550 1.00 0.00 C ATOM 382 C GLY A 42 -2.090 14.620 -13.460 1.00 0.00 C ATOM 383 O GLY A 42 -1.180 13.850 -13.760 1.00 0.00 O ATOM 0 H GLY A 42 -1.287 16.902 -14.330 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.661 15.932 -14.147 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.098 14.800 -15.361 1.00 0.00 H new ATOM 385 N ILE A 43 -2.400 14.970 -12.210 1.00 0.00 N ATOM 386 CA ILE A 43 -1.950 14.360 -10.940 1.00 0.00 C ATOM 387 C ILE A 43 -1.010 13.140 -11.000 1.00 0.00 C ATOM 388 O ILE A 43 0.180 13.290 -10.740 1.00 0.00 O ATOM 389 CB ILE A 43 -3.160 14.310 -9.980 1.00 0.00 C ATOM 390 CG1 ILE A 43 -2.910 15.230 -8.780 1.00 0.00 C ATOM 391 CG2 ILE A 43 -3.740 12.940 -9.600 1.00 0.00 C ATOM 392 CD1 ILE A 43 -1.760 14.790 -7.850 1.00 0.00 C ATOM 0 H ILE A 43 -3.027 15.756 -12.036 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.194 15.012 -10.502 1.00 0.00 H new ATOM 0 HB ILE A 43 -3.989 14.689 -10.577 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -2.696 16.233 -9.149 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.827 15.295 -8.194 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.582 13.077 -8.922 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -4.079 12.426 -10.500 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.972 12.343 -9.109 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.661 15.503 -7.032 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.977 13.801 -7.445 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.829 14.754 -8.415 1.00 0.00 H new ATOM 394 N VAL A 44 -1.490 12.020 -11.540 1.00 0.00 N ATOM 395 CA VAL A 44 -0.740 10.750 -11.660 1.00 0.00 C ATOM 396 C VAL A 44 0.510 10.830 -12.540 1.00 0.00 C ATOM 397 O VAL A 44 1.600 10.490 -12.100 1.00 0.00 O ATOM 398 CB VAL A 44 -1.750 9.660 -12.110 1.00 0.00 C ATOM 399 CG1 VAL A 44 -1.110 8.280 -12.270 1.00 0.00 C ATOM 400 CG2 VAL A 44 -2.920 9.540 -11.130 1.00 0.00 C ATOM 0 H VAL A 44 -2.435 11.960 -11.919 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.318 10.492 -10.689 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.110 9.989 -13.085 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.867 7.562 -12.586 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.321 8.330 -13.021 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.685 7.963 -11.318 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.607 8.768 -11.476 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.542 9.273 -10.143 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -3.445 10.493 -11.072 1.00 0.00 H new ATOM 402 N ASP A 45 0.340 11.510 -13.660 1.00 0.00 N ATOM 403 CA ASP A 45 1.390 11.750 -14.670 1.00 0.00 C ATOM 404 C ASP A 45 2.360 12.870 -14.240 1.00 0.00 C ATOM 405 O ASP A 45 3.580 12.710 -14.320 1.00 0.00 O ATOM 406 CB ASP A 45 0.730 12.110 -16.010 1.00 0.00 C ATOM 407 CG ASP A 45 -0.100 10.940 -16.560 1.00 0.00 C ATOM 408 OD1 ASP A 45 -1.270 10.850 -16.150 1.00 0.00 O ATOM 409 OD2 ASP A 45 0.470 10.170 -17.370 1.00 0.00 O ATOM 0 H ASP A 45 -0.555 11.929 -13.912 1.00 0.00 H new ATOM 0 HA ASP A 45 1.976 10.837 -14.774 1.00 0.00 H new ATOM 0 HB2 ASP A 45 0.089 12.982 -15.879 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.498 12.385 -16.733 1.00 0.00 H new ATOM 411 N GLU A 46 1.790 13.950 -13.720 1.00 0.00 N ATOM 412 CA GLU A 46 2.530 15.050 -13.070 1.00 0.00 C ATOM 413 C GLU A 46 3.360 14.600 -11.850 1.00 0.00 C ATOM 414 O GLU A 46 4.300 15.290 -11.470 1.00 0.00 O ATOM 415 CB GLU A 46 1.530 16.150 -12.700 1.00 0.00 C ATOM 416 CG GLU A 46 2.140 17.460 -12.190 1.00 0.00 C ATOM 417 CD GLU A 46 3.040 18.180 -13.200 1.00 0.00 C ATOM 418 OE1 GLU A 46 2.510 18.580 -14.260 1.00 0.00 O ATOM 419 OE2 GLU A 46 4.250 18.300 -12.890 1.00 0.00 O ATOM 0 H GLU A 46 0.781 14.099 -13.733 1.00 0.00 H new ATOM 0 HA GLU A 46 3.266 15.431 -13.778 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.921 16.371 -13.577 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.858 15.762 -11.935 1.00 0.00 H new ATOM 0 HG2 GLU A 46 1.333 18.132 -11.899 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.720 17.250 -11.291 1.00 0.00 H new ATOM 421 N CYS A 47 2.910 13.550 -11.170 1.00 0.00 N ATOM 422 CA CYS A 47 3.790 12.790 -10.260 1.00 0.00 C ATOM 423 C CYS A 47 4.790 11.910 -11.030 1.00 0.00 C ATOM 424 O CYS A 47 5.940 12.320 -11.180 1.00 0.00 O ATOM 425 CB CYS A 47 2.960 11.980 -9.260 1.00 0.00 C ATOM 426 SG CYS A 47 3.990 11.060 -8.050 1.00 0.00 S ATOM 0 H CYS A 47 1.953 13.201 -11.224 1.00 0.00 H new ATOM 0 HA CYS A 47 4.386 13.506 -9.694 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.292 12.653 -8.722 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.332 11.275 -9.805 1.00 0.00 H new ATOM 428 N CYS A 48 4.300 10.830 -11.630 1.00 0.00 N ATOM 429 CA CYS A 48 5.120 9.710 -12.170 1.00 0.00 C ATOM 430 C CYS A 48 6.150 10.050 -13.260 1.00 0.00 C ATOM 431 O CYS A 48 6.950 9.200 -13.640 1.00 0.00 O ATOM 432 CB CYS A 48 4.150 8.570 -12.550 1.00 0.00 C ATOM 433 SG CYS A 48 4.840 7.120 -13.440 1.00 0.00 S ATOM 0 H CYS A 48 3.299 10.690 -11.766 1.00 0.00 H new ATOM 0 HA CYS A 48 5.800 9.396 -11.378 1.00 0.00 H new ATOM 0 HB2 CYS A 48 3.682 8.209 -11.634 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.358 8.996 -13.166 1.00 0.00 H new ATOM 435 N PHE A 49 6.080 11.250 -13.830 1.00 0.00 N ATOM 436 CA PHE A 49 7.120 11.780 -14.730 1.00 0.00 C ATOM 437 C PHE A 49 7.830 13.040 -14.190 1.00 0.00 C ATOM 438 O PHE A 49 9.020 13.240 -14.430 1.00 0.00 O ATOM 439 CB PHE A 49 6.430 12.050 -16.060 1.00 0.00 C ATOM 440 CG PHE A 49 5.920 10.760 -16.720 1.00 0.00 C ATOM 441 CD1 PHE A 49 6.850 9.830 -17.250 1.00 0.00 C ATOM 442 CD2 PHE A 49 4.550 10.440 -16.620 1.00 0.00 C ATOM 443 CE1 PHE A 49 6.400 8.550 -17.640 1.00 0.00 C ATOM 444 CE2 PHE A 49 4.100 9.160 -17.010 1.00 0.00 C ATOM 445 CZ PHE A 49 5.030 8.220 -17.520 1.00 0.00 C ATOM 0 H PHE A 49 5.300 11.891 -13.685 1.00 0.00 H new ATOM 0 HA PHE A 49 7.924 11.051 -14.830 1.00 0.00 H new ATOM 0 HB2 PHE A 49 5.594 12.731 -15.902 1.00 0.00 H new ATOM 0 HB3 PHE A 49 7.126 12.551 -16.734 1.00 0.00 H new ATOM 0 HD1 PHE A 49 7.891 10.098 -17.354 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.848 11.171 -16.247 1.00 0.00 H new ATOM 0 HE1 PHE A 49 7.100 7.825 -18.029 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.056 8.899 -16.920 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.689 7.240 -17.820 1.00 0.00 H new ATOM 447 N ARG A 50 7.150 13.790 -13.330 1.00 0.00 N ATOM 448 CA ARG A 50 7.400 15.240 -13.210 1.00 0.00 C ATOM 449 C ARG A 50 7.770 15.730 -11.790 1.00 0.00 C ATOM 450 O ARG A 50 8.910 15.560 -11.400 1.00 0.00 O ATOM 451 CB ARG A 50 6.260 16.030 -13.860 1.00 0.00 C ATOM 452 CG ARG A 50 6.430 16.160 -15.380 1.00 0.00 C ATOM 453 CD ARG A 50 5.090 16.480 -16.040 1.00 0.00 C ATOM 454 NE ARG A 50 4.320 15.220 -16.190 1.00 0.00 N ATOM 455 CZ ARG A 50 3.710 14.800 -17.290 1.00 0.00 C ATOM 456 NH1 ARG A 50 3.690 15.510 -18.410 1.00 0.00 N ATOM 457 NH2 ARG A 50 3.370 13.530 -17.400 1.00 0.00 N ATOM 0 H ARG A 50 6.426 13.432 -12.707 1.00 0.00 H new ATOM 0 HA ARG A 50 8.314 15.443 -13.769 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.312 15.538 -13.644 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.212 17.024 -13.416 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.151 16.946 -15.606 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.831 15.232 -15.788 1.00 0.00 H new ATOM 0 HD2 ARG A 50 4.532 17.194 -15.435 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.250 16.943 -17.014 1.00 0.00 H new ATOM 0 HE ARG A 50 4.254 14.620 -15.368 1.00 0.00 H new ATOM 0 HH11 ARG A 50 4.156 16.417 -18.447 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.209 15.149 -19.234 1.00 0.00 H new ATOM 0 HH21 ARG A 50 3.577 12.879 -16.642 1.00 0.00 H new ATOM 0 HH22 ARG A 50 2.900 13.199 -18.243 1.00 0.00 H new ATOM 464 N SER A 51 6.850 16.360 -11.060 1.00 0.00 N ATOM 465 CA SER A 51 7.200 17.140 -9.850 1.00 0.00 C ATOM 466 C SER A 51 6.650 16.600 -8.500 1.00 0.00 C ATOM 467 O SER A 51 6.640 17.360 -7.520 1.00 0.00 O ATOM 468 CB SER A 51 6.760 18.570 -10.090 1.00 0.00 C ATOM 469 OG SER A 51 7.510 19.110 -11.180 1.00 0.00 O ATOM 0 H SER A 51 5.853 16.352 -11.277 1.00 0.00 H new ATOM 0 HA SER A 51 8.279 17.054 -9.719 1.00 0.00 H new ATOM 0 HB2 SER A 51 5.694 18.603 -10.313 1.00 0.00 H new ATOM 0 HB3 SER A 51 6.917 19.168 -9.192 1.00 0.00 H new ATOM 0 HG SER A 51 7.891 19.974 -10.919 1.00 0.00 H new ATOM 472 N CYS A 52 6.360 15.300 -8.330 1.00 0.00 N ATOM 473 CA CYS A 52 5.980 14.790 -7.000 1.00 0.00 C ATOM 474 C CYS A 52 7.180 14.630 -6.050 1.00 0.00 C ATOM 475 O CYS A 52 8.060 13.800 -6.260 1.00 0.00 O ATOM 476 CB CYS A 52 5.110 13.550 -6.960 1.00 0.00 C ATOM 477 SG CYS A 52 5.730 12.110 -7.890 1.00 0.00 S ATOM 0 H CYS A 52 6.379 14.600 -9.072 1.00 0.00 H new ATOM 0 HA CYS A 52 5.335 15.592 -6.640 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.978 13.256 -5.919 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.124 13.809 -7.345 1.00 0.00 H new ATOM 479 N ASP A 53 7.270 15.620 -5.180 1.00 0.00 N ATOM 480 CA ASP A 53 8.190 15.670 -4.020 1.00 0.00 C ATOM 481 C ASP A 53 7.720 16.700 -2.990 1.00 0.00 C ATOM 482 O ASP A 53 7.080 17.680 -3.370 1.00 0.00 O ATOM 483 CB ASP A 53 9.630 16.010 -4.440 1.00 0.00 C ATOM 484 CG ASP A 53 9.720 17.270 -5.310 1.00 0.00 C ATOM 485 OD1 ASP A 53 9.690 18.360 -4.690 1.00 0.00 O ATOM 486 OD2 ASP A 53 9.810 17.120 -6.550 1.00 0.00 O ATOM 0 H ASP A 53 6.687 16.454 -5.251 1.00 0.00 H new ATOM 0 HA ASP A 53 8.181 14.674 -3.577 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.240 16.148 -3.547 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.052 15.167 -4.987 1.00 0.00 H new ATOM 488 N LEU A 54 8.420 16.690 -1.860 1.00 0.00 N ATOM 489 CA LEU A 54 8.110 17.460 -0.630 1.00 0.00 C ATOM 490 C LEU A 54 7.960 18.990 -0.730 1.00 0.00 C ATOM 491 O LEU A 54 7.510 19.620 0.230 1.00 0.00 O ATOM 492 CB LEU A 54 9.070 17.040 0.500 1.00 0.00 C ATOM 493 CG LEU A 54 10.560 17.120 0.130 1.00 0.00 C ATOM 494 CD1 LEU A 54 11.110 18.540 0.240 1.00 0.00 C ATOM 495 CD2 LEU A 54 11.350 16.210 1.070 1.00 0.00 C ATOM 0 H LEU A 54 9.261 16.122 -1.758 1.00 0.00 H new ATOM 0 HA LEU A 54 7.082 17.178 -0.405 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.889 17.674 1.368 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.836 16.018 0.797 1.00 0.00 H new ATOM 0 HG LEU A 54 10.663 16.804 -0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 54 12.166 18.543 -0.032 1.00 0.00 H new ATOM 0 HD12 LEU A 54 10.560 19.197 -0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 54 10.998 18.895 1.264 1.00 0.00 H new ATOM 0 HD21 LEU A 54 12.409 16.258 0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 54 11.207 16.538 2.100 1.00 0.00 H new ATOM 0 HD23 LEU A 54 10.998 15.184 0.964 1.00 0.00 H new ATOM 497 N ARG A 55 8.470 19.570 -1.810 1.00 0.00 N ATOM 498 CA ARG A 55 8.310 20.990 -2.170 1.00 0.00 C ATOM 499 C ARG A 55 7.340 21.190 -3.350 1.00 0.00 C ATOM 500 O ARG A 55 6.260 21.770 -3.210 1.00 0.00 O ATOM 501 CB ARG A 55 9.720 21.520 -2.490 1.00 0.00 C ATOM 502 CG ARG A 55 9.850 23.040 -2.500 1.00 0.00 C ATOM 503 CD ARG A 55 9.890 23.610 -1.080 1.00 0.00 C ATOM 504 NE ARG A 55 10.240 25.040 -1.150 1.00 0.00 N ATOM 505 CZ ARG A 55 10.600 25.820 -0.120 1.00 0.00 C ATOM 506 NH1 ARG A 55 10.660 25.370 1.120 1.00 0.00 N ATOM 507 NH2 ARG A 55 10.820 27.110 -0.320 1.00 0.00 N ATOM 0 H ARG A 55 9.028 19.053 -2.489 1.00 0.00 H new ATOM 0 HA ARG A 55 7.863 21.544 -1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.419 21.115 -1.758 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.023 21.138 -3.465 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.757 23.325 -3.033 1.00 0.00 H new ATOM 0 HG3 ARG A 55 9.011 23.474 -3.044 1.00 0.00 H new ATOM 0 HD2 ARG A 55 8.922 23.482 -0.595 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.622 23.072 -0.478 1.00 0.00 H new ATOM 0 HE ARG A 55 10.205 25.479 -2.070 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.428 24.397 1.321 1.00 0.00 H new ATOM 0 HH12 ARG A 55 10.938 25.995 1.876 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.715 27.506 -1.254 1.00 0.00 H new ATOM 0 HH22 ARG A 55 11.094 27.708 0.460 1.00 0.00 H new ATOM 514 N ARG A 56 7.690 20.570 -4.480 1.00 0.00 N ATOM 515 CA ARG A 56 6.940 20.680 -5.750 1.00 0.00 C ATOM 516 C ARG A 56 5.540 20.050 -5.780 1.00 0.00 C ATOM 517 O ARG A 56 4.770 20.290 -6.710 1.00 0.00 O ATOM 518 CB ARG A 56 7.820 20.100 -6.860 1.00 0.00 C ATOM 519 CG ARG A 56 9.010 20.980 -7.220 1.00 0.00 C ATOM 520 CD ARG A 56 9.960 20.190 -8.120 1.00 0.00 C ATOM 521 NE ARG A 56 10.830 21.120 -8.850 1.00 0.00 N ATOM 522 CZ ARG A 56 11.990 20.840 -9.440 1.00 0.00 C ATOM 523 NH1 ARG A 56 12.530 19.620 -9.400 1.00 0.00 N ATOM 524 NH2 ARG A 56 12.410 21.640 -10.400 1.00 0.00 N ATOM 0 H ARG A 56 8.511 19.968 -4.547 1.00 0.00 H new ATOM 0 HA ARG A 56 6.731 21.741 -5.890 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.184 19.121 -6.549 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.211 19.945 -7.751 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.671 21.881 -7.730 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.528 21.301 -6.316 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.562 19.507 -7.521 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.391 19.581 -8.822 1.00 0.00 H new ATOM 0 HE ARG A 56 10.511 22.087 -8.912 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.052 18.867 -8.906 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.421 19.441 -9.864 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.850 22.448 -10.672 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.295 21.451 -10.871 1.00 0.00 H new ATOM 531 N LEU A 57 5.240 19.180 -4.820 1.00 0.00 N ATOM 532 CA LEU A 57 3.910 18.560 -4.690 1.00 0.00 C ATOM 533 C LEU A 57 2.800 19.510 -4.220 1.00 0.00 C ATOM 534 O LEU A 57 1.700 19.450 -4.770 1.00 0.00 O ATOM 535 CB LEU A 57 4.000 17.380 -3.720 1.00 0.00 C ATOM 536 CG LEU A 57 3.430 16.140 -4.400 1.00 0.00 C ATOM 537 CD1 LEU A 57 3.930 14.880 -3.700 1.00 0.00 C ATOM 538 CD2 LEU A 57 1.900 16.160 -4.450 1.00 0.00 C ATOM 0 H LEU A 57 5.906 18.880 -4.108 1.00 0.00 H new ATOM 0 HA LEU A 57 3.629 18.243 -5.694 1.00 0.00 H new ATOM 0 HB2 LEU A 57 5.037 17.208 -3.430 1.00 0.00 H new ATOM 0 HB3 LEU A 57 3.445 17.599 -2.807 1.00 0.00 H new ATOM 0 HG LEU A 57 3.782 16.139 -5.432 1.00 0.00 H new ATOM 0 HD11 LEU A 57 3.517 14.001 -4.194 1.00 0.00 H new ATOM 0 HD12 LEU A 57 5.018 14.845 -3.748 1.00 0.00 H new ATOM 0 HD13 LEU A 57 3.613 14.893 -2.657 1.00 0.00 H new ATOM 0 HD21 LEU A 57 1.540 15.257 -4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 57 1.503 16.202 -3.436 1.00 0.00 H new ATOM 0 HD23 LEU A 57 1.566 17.035 -5.007 1.00 0.00 H new ATOM 540 N GLU A 58 3.090 20.270 -3.170 1.00 0.00 N ATOM 541 CA GLU A 58 2.180 21.190 -2.450 1.00 0.00 C ATOM 542 C GLU A 58 0.860 21.570 -3.150 1.00 0.00 C ATOM 543 O GLU A 58 -0.190 21.060 -2.760 1.00 0.00 O ATOM 544 CB GLU A 58 2.990 22.420 -2.040 1.00 0.00 C ATOM 545 CG GLU A 58 3.670 22.250 -0.680 1.00 0.00 C ATOM 546 CD GLU A 58 5.010 21.500 -0.660 1.00 0.00 C ATOM 547 OE1 GLU A 58 5.030 20.310 -1.070 1.00 0.00 O ATOM 548 OE2 GLU A 58 6.000 22.180 -0.330 1.00 0.00 O ATOM 0 H GLU A 58 4.025 20.269 -2.763 1.00 0.00 H new ATOM 0 HA GLU A 58 1.810 20.638 -1.586 1.00 0.00 H new ATOM 0 HB2 GLU A 58 3.747 22.621 -2.798 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.333 23.289 -2.007 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.830 23.241 -0.255 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.979 21.727 -0.019 1.00 0.00 H new ATOM 550 N MET A 59 0.970 22.210 -4.310 1.00 0.00 N ATOM 551 CA MET A 59 -0.140 22.640 -5.170 1.00 0.00 C ATOM 552 C MET A 59 -1.170 21.580 -5.610 1.00 0.00 C ATOM 553 O MET A 59 -2.220 21.950 -6.150 1.00 0.00 O ATOM 554 CB MET A 59 0.500 23.300 -6.390 1.00 0.00 C ATOM 555 CG MET A 59 0.800 24.770 -6.130 1.00 0.00 C ATOM 556 SD MET A 59 1.610 25.590 -7.560 1.00 0.00 S ATOM 557 CE MET A 59 1.410 27.300 -7.110 1.00 0.00 C ATOM 0 H MET A 59 1.879 22.458 -4.700 1.00 0.00 H new ATOM 0 HA MET A 59 -0.756 23.306 -4.565 1.00 0.00 H new ATOM 0 HB2 MET A 59 1.422 22.778 -6.647 1.00 0.00 H new ATOM 0 HB3 MET A 59 -0.167 23.209 -7.247 1.00 0.00 H new ATOM 0 HG2 MET A 59 -0.129 25.290 -5.896 1.00 0.00 H new ATOM 0 HG3 MET A 59 1.443 24.856 -5.254 1.00 0.00 H new ATOM 0 HE1 MET A 59 1.372 27.911 -8.012 1.00 0.00 H new ATOM 0 HE2 MET A 59 0.483 27.423 -6.549 1.00 0.00 H new ATOM 0 HE3 MET A 59 2.252 27.615 -6.493 1.00 0.00 H new ATOM 559 N TYR A 60 -0.790 20.310 -5.570 1.00 0.00 N ATOM 560 CA TYR A 60 -1.680 19.160 -5.840 1.00 0.00 C ATOM 561 C TYR A 60 -1.570 17.990 -4.850 1.00 0.00 C ATOM 562 O TYR A 60 -1.950 16.850 -5.150 1.00 0.00 O ATOM 563 CB TYR A 60 -1.500 18.700 -7.300 1.00 0.00 C ATOM 564 CG TYR A 60 -0.060 18.620 -7.790 1.00 0.00 C ATOM 565 CD1 TYR A 60 0.680 17.420 -7.640 1.00 0.00 C ATOM 566 CD2 TYR A 60 0.480 19.740 -8.460 1.00 0.00 C ATOM 567 CE1 TYR A 60 1.980 17.340 -8.180 1.00 0.00 C ATOM 568 CE2 TYR A 60 1.780 19.660 -9.000 1.00 0.00 C ATOM 569 CZ TYR A 60 2.500 18.460 -8.850 1.00 0.00 C ATOM 570 OH TYR A 60 3.740 18.400 -9.400 1.00 0.00 O ATOM 0 H TYR A 60 0.165 20.031 -5.345 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.696 19.523 -5.685 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.959 17.718 -7.412 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -2.048 19.384 -7.948 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.253 16.577 -7.118 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.097 20.648 -8.558 1.00 0.00 H new ATOM 0 HE1 TYR A 60 2.564 16.437 -8.081 1.00 0.00 H new ATOM 0 HE2 TYR A 60 2.214 20.502 -9.518 1.00 0.00 H new ATOM 0 HH TYR A 60 4.030 17.465 -9.453 1.00 0.00 H new ATOM 573 N CYS A 61 -1.060 18.290 -3.660 1.00 0.00 N ATOM 574 CA CYS A 61 -1.320 17.500 -2.440 1.00 0.00 C ATOM 575 C CYS A 61 -2.640 18.030 -1.860 1.00 0.00 C ATOM 576 O CYS A 61 -3.690 17.470 -2.140 1.00 0.00 O ATOM 577 CB CYS A 61 -0.100 17.640 -1.510 1.00 0.00 C ATOM 578 SG CYS A 61 -0.340 17.060 0.210 1.00 0.00 S ATOM 0 H CYS A 61 -0.449 19.092 -3.504 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.440 16.430 -2.611 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.732 17.088 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.194 18.689 -1.482 1.00 0.00 H new ATOM 580 N ALA A 62 -2.490 18.860 -0.840 1.00 0.00 N ATOM 581 CA ALA A 62 -3.140 20.160 -0.660 1.00 0.00 C ATOM 582 C ALA A 62 -2.020 21.160 -0.310 1.00 0.00 C ATOM 583 O ALA A 62 -1.040 20.770 0.330 1.00 0.00 O ATOM 584 CB ALA A 62 -4.150 20.110 0.490 1.00 0.00 C ATOM 0 H ALA A 62 -1.871 18.634 -0.061 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.679 20.447 -1.563 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.620 21.087 0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.914 19.364 0.271 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.637 19.844 1.414 1.00 0.00 H new ATOM 586 N PRO A 63 -2.120 22.430 -0.750 1.00 0.00 N ATOM 587 CA PRO A 63 -1.160 23.480 -0.360 1.00 0.00 C ATOM 588 C PRO A 63 -1.020 23.660 1.160 1.00 0.00 C ATOM 589 O PRO A 63 0.100 23.830 1.650 1.00 0.00 O ATOM 590 CB PRO A 63 -1.700 24.750 -1.010 1.00 0.00 C ATOM 591 CG PRO A 63 -2.390 24.230 -2.270 1.00 0.00 C ATOM 592 CD PRO A 63 -3.030 22.910 -1.810 1.00 0.00 C ATOM 0 HA PRO A 63 -0.154 23.218 -0.689 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -2.397 25.272 -0.355 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -0.901 25.452 -1.249 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.138 24.933 -2.637 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.679 24.070 -3.080 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.040 23.066 -1.431 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -3.104 22.194 -2.629 1.00 0.00 H new ATOM 593 N LEU A 64 -2.130 23.480 1.880 1.00 0.00 N ATOM 594 CA LEU A 64 -2.350 23.930 3.280 1.00 0.00 C ATOM 595 C LEU A 64 -2.150 25.450 3.410 1.00 0.00 C ATOM 596 O LEU A 64 -3.120 26.200 3.410 1.00 0.00 O ATOM 597 CB LEU A 64 -1.500 23.110 4.270 1.00 0.00 C ATOM 598 CG LEU A 64 -1.920 23.290 5.730 1.00 0.00 C ATOM 599 CD1 LEU A 64 -3.250 22.590 6.020 1.00 0.00 C ATOM 600 CD2 LEU A 64 -0.840 22.710 6.640 1.00 0.00 C ATOM 0 H LEU A 64 -2.943 22.997 1.497 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.389 23.738 3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -1.569 22.054 4.008 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.454 23.397 4.163 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.046 24.356 5.919 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -3.519 22.738 7.066 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -4.028 23.009 5.383 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.151 21.523 5.818 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.135 22.836 7.682 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.714 21.649 6.425 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.102 23.230 6.464 1.00 0.00 H new ATOM 602 N LYS A 65 -0.890 25.880 3.480 1.00 0.00 N ATOM 603 CA LYS A 65 -0.470 27.280 3.290 1.00 0.00 C ATOM 604 C LYS A 65 0.510 27.580 2.140 1.00 0.00 C ATOM 605 O LYS A 65 0.260 28.520 1.380 1.00 0.00 O ATOM 606 CB LYS A 65 -0.040 27.920 4.620 1.00 0.00 C ATOM 607 CG LYS A 65 -1.190 28.170 5.610 1.00 0.00 C ATOM 608 CD LYS A 65 -2.180 29.220 5.110 1.00 0.00 C ATOM 609 CE LYS A 65 -3.300 29.440 6.120 1.00 0.00 C ATOM 610 NZ LYS A 65 -4.220 30.470 5.610 1.00 0.00 N ATOM 0 H LYS A 65 -0.109 25.253 3.675 1.00 0.00 H new ATOM 0 HA LYS A 65 -1.378 27.767 2.934 1.00 0.00 H new ATOM 0 HB2 LYS A 65 0.699 27.275 5.096 1.00 0.00 H new ATOM 0 HB3 LYS A 65 0.453 28.869 4.409 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -1.719 27.234 5.790 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -0.777 28.492 6.566 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -1.658 30.160 4.930 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -2.602 28.902 4.157 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -3.838 28.508 6.292 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -2.885 29.750 7.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -4.986 30.623 6.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -3.700 31.360 5.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -4.625 30.156 4.705 1.00 0.00 H new ATOM 614 N PRO A 66 1.580 26.790 1.950 1.00 0.00 N ATOM 615 CA PRO A 66 2.530 26.960 0.830 1.00 0.00 C ATOM 616 C PRO A 66 2.040 26.340 -0.480 1.00 0.00 C ATOM 617 O PRO A 66 1.930 25.130 -0.650 1.00 0.00 O ATOM 618 CB PRO A 66 3.830 26.340 1.320 1.00 0.00 C ATOM 619 CG PRO A 66 3.380 25.260 2.300 1.00 0.00 C ATOM 620 CD PRO A 66 2.120 25.840 2.940 1.00 0.00 C ATOM 0 HA PRO A 66 2.653 28.013 0.576 1.00 0.00 H new ATOM 0 HB2 PRO A 66 4.405 25.917 0.497 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.466 27.080 1.806 1.00 0.00 H new ATOM 0 HG2 PRO A 66 3.171 24.320 1.789 1.00 0.00 H new ATOM 0 HG3 PRO A 66 4.147 25.054 3.046 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.398 25.056 3.167 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.352 26.341 3.880 1.00 0.00 H new ATOM 621 N ALA A 67 1.750 27.240 -1.410 1.00 0.00 N ATOM 622 CA ALA A 67 1.360 26.880 -2.790 1.00 0.00 C ATOM 623 C ALA A 67 2.600 26.800 -3.710 1.00 0.00 C ATOM 624 O ALA A 67 3.120 27.810 -4.190 1.00 0.00 O ATOM 625 CB ALA A 67 0.320 27.880 -3.310 1.00 0.00 C ATOM 0 H ALA A 67 1.775 28.245 -1.240 1.00 0.00 H new ATOM 0 HA ALA A 67 0.905 25.890 -2.789 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.035 27.612 -4.327 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -0.560 27.856 -2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.746 28.883 -3.305 1.00 0.00 H new ATOM 627 N LYS A 68 3.170 25.600 -3.740 1.00 0.00 N ATOM 628 CA LYS A 68 4.440 25.310 -4.450 1.00 0.00 C ATOM 629 C LYS A 68 4.320 24.160 -5.460 1.00 0.00 C ATOM 630 O LYS A 68 3.690 23.140 -5.180 1.00 0.00 O ATOM 631 CB LYS A 68 5.530 24.990 -3.420 1.00 0.00 C ATOM 632 CG LYS A 68 5.890 26.200 -2.570 1.00 0.00 C ATOM 633 CD LYS A 68 6.750 25.800 -1.370 1.00 0.00 C ATOM 634 CE LYS A 68 7.120 27.040 -0.540 1.00 0.00 C ATOM 635 NZ LYS A 68 7.870 26.620 0.650 1.00 0.00 N ATOM 0 H LYS A 68 2.771 24.786 -3.273 1.00 0.00 H new ATOM 0 HA LYS A 68 4.701 26.199 -5.024 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.190 24.182 -2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.421 24.632 -3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.427 26.928 -3.178 1.00 0.00 H new ATOM 0 HG3 LYS A 68 4.979 26.686 -2.221 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.209 25.086 -0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.656 25.301 -1.714 1.00 0.00 H new ATOM 0 HE2 LYS A 68 7.719 27.727 -1.138 1.00 0.00 H new ATOM 0 HE3 LYS A 68 6.218 27.577 -0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 8.644 27.291 0.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.234 26.601 1.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 8.264 25.670 0.495 1.00 0.00 H new ATOM 639 N SER A 69 4.760 24.480 -6.680 1.00 0.00 N ATOM 640 CA SER A 69 5.140 23.500 -7.720 1.00 0.00 C ATOM 641 C SER A 69 6.030 24.170 -8.780 1.00 0.00 C ATOM 642 O SER A 69 5.910 25.370 -9.020 1.00 0.00 O ATOM 643 CB SER A 69 3.920 22.880 -8.420 1.00 0.00 C ATOM 644 OG SER A 69 4.310 21.600 -8.930 1.00 0.00 O ATOM 0 H SER A 69 4.867 25.447 -6.986 1.00 0.00 H new ATOM 0 HA SER A 69 5.682 22.702 -7.213 1.00 0.00 H new ATOM 0 HB2 SER A 69 3.091 22.776 -7.720 1.00 0.00 H new ATOM 0 HB3 SER A 69 3.576 23.524 -9.229 1.00 0.00 H new ATOM 0 HG SER A 69 4.408 20.968 -8.187 1.00 0.00 H new ATOM 647 N ALA A 70 6.900 23.360 -9.380 1.00 0.00 N ATOM 648 CA ALA A 70 8.050 23.780 -10.210 1.00 0.00 C ATOM 649 C ALA A 70 8.620 22.530 -10.920 1.00 0.00 C ATOM 650 O ALA A 70 9.750 22.540 -11.450 1.00 0.00 O ATOM 651 CB ALA A 70 9.130 24.420 -9.330 1.00 0.00 C ATOM 652 OXT ALA A 70 7.950 21.470 -10.850 1.00 0.00 O ATOM 0 H ALA A 70 6.828 22.345 -9.303 1.00 0.00 H new ATOM 0 HA ALA A 70 7.728 24.516 -10.947 1.00 0.00 H new ATOM 0 HB1 ALA A 70 9.972 24.725 -9.951 1.00 0.00 H new ATOM 0 HB2 ALA A 70 8.717 25.293 -8.824 1.00 0.00 H new ATOM 0 HB3 ALA A 70 9.470 23.698 -8.588 1.00 0.00 H new