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 68 LYS NZ :NH3+ 163:sc= -3.56! (180deg=-4.48!) USER MOD Set 1.2: A 69 SER OG : rot -78:sc= 0.596 USER MOD Set 2.1: A 51 SER OG : rot 88:sc= 1.14 USER MOD Set 2.2: A 60 TYR OH : rot -16:sc= 2.61 USER MOD Set 3.1: A 27 LYS NZ :NH3+ -159:sc= -0.0214 (180deg=-1.48) USER MOD Set 3.2: A 29 THR OG1 : rot 110:sc= 0.841 USER MOD Set 4.1: A 24 TYR OH : rot -119:sc= 0.572 USER MOD Set 4.2: A 26 ASN : amide:sc= 0.876 K(o=1.4,f=-0.62!) USER MOD Single : A 4 THR OG1 : rot 49:sc= 0.453 USER MOD Single : A 15 GLN : amide:sc= -0.24 K(o=-0.24,f=-4.3!) USER MOD Single : A 40 GLN : amide:sc= 0.585 K(o=0.58,f=-8.7!) USER MOD Single : A 41 THR OG1 : rot 175:sc= 0.102 USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 65 LYS NZ :NH3+ 158:sc= 0.604 (180deg=0.356) USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 3 10.180 13.690 -12.670 1.00 0.00 N ATOM 16 CA GLU A 3 9.960 12.320 -12.160 1.00 0.00 C ATOM 17 C GLU A 3 8.460 11.950 -12.210 1.00 0.00 C ATOM 18 O GLU A 3 7.660 12.370 -11.370 1.00 0.00 O ATOM 19 CB GLU A 3 10.560 12.080 -10.770 1.00 0.00 C ATOM 20 CG GLU A 3 10.220 13.100 -9.670 1.00 0.00 C ATOM 21 CD GLU A 3 10.960 12.840 -8.350 1.00 0.00 C ATOM 22 OE1 GLU A 3 10.960 11.680 -7.890 1.00 0.00 O ATOM 23 OE2 GLU A 3 11.530 13.830 -7.840 1.00 0.00 O ATOM 0 HA GLU A 3 10.502 11.651 -12.828 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.238 11.096 -10.429 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.645 12.043 -10.872 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.465 14.101 -10.025 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.146 13.081 -9.486 1.00 0.00 H new ATOM 25 N THR A 4 8.100 11.280 -13.300 1.00 0.00 N ATOM 26 CA THR A 4 6.710 10.890 -13.620 1.00 0.00 C ATOM 27 C THR A 4 6.210 9.770 -12.700 1.00 0.00 C ATOM 28 O THR A 4 6.390 8.570 -12.950 1.00 0.00 O ATOM 29 CB THR A 4 6.600 10.450 -15.090 1.00 0.00 C ATOM 30 OG1 THR A 4 7.570 9.430 -15.330 1.00 0.00 O ATOM 31 CG2 THR A 4 6.750 11.620 -16.060 1.00 0.00 C ATOM 0 H THR A 4 8.772 10.982 -14.007 1.00 0.00 H new ATOM 0 HA THR A 4 6.080 11.765 -13.458 1.00 0.00 H new ATOM 0 HB THR A 4 5.601 10.053 -15.269 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.507 8.748 -14.629 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.665 11.257 -17.084 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.967 12.354 -15.869 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.726 12.086 -15.920 1.00 0.00 H new ATOM 34 N LEU A 5 5.590 10.210 -11.610 1.00 0.00 N ATOM 35 CA LEU A 5 5.180 9.350 -10.490 1.00 0.00 C ATOM 36 C LEU A 5 3.650 9.180 -10.440 1.00 0.00 C ATOM 37 O LEU A 5 2.900 10.080 -10.080 1.00 0.00 O ATOM 38 CB LEU A 5 5.730 9.880 -9.160 1.00 0.00 C ATOM 39 CG LEU A 5 7.270 9.810 -9.100 1.00 0.00 C ATOM 40 CD1 LEU A 5 7.760 10.460 -7.800 1.00 0.00 C ATOM 41 CD2 LEU A 5 7.810 8.380 -9.190 1.00 0.00 C ATOM 0 H LEU A 5 5.351 11.192 -11.471 1.00 0.00 H new ATOM 0 HA LEU A 5 5.609 8.362 -10.656 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.409 10.912 -9.021 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.309 9.302 -8.338 1.00 0.00 H new ATOM 0 HG LEU A 5 7.648 10.349 -9.969 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.848 10.411 -7.756 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.442 11.502 -7.772 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.339 9.929 -6.946 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.899 8.399 -9.142 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.420 7.791 -8.360 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.496 7.931 -10.132 1.00 0.00 H new ATOM 43 N CYS A 6 3.250 7.960 -10.790 1.00 0.00 N ATOM 44 CA CYS A 6 1.850 7.620 -11.130 1.00 0.00 C ATOM 45 C CYS A 6 1.250 6.570 -10.180 1.00 0.00 C ATOM 46 O CYS A 6 1.950 5.850 -9.470 1.00 0.00 O ATOM 47 CB CYS A 6 1.830 7.110 -12.580 1.00 0.00 C ATOM 48 SG CYS A 6 2.470 8.310 -13.800 1.00 0.00 S ATOM 0 H CYS A 6 3.886 7.165 -10.849 1.00 0.00 H new ATOM 0 HA CYS A 6 1.233 8.512 -11.021 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.421 6.196 -12.641 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.807 6.847 -12.847 1.00 0.00 H new ATOM 50 N GLY A 7 -0.080 6.590 -10.100 1.00 0.00 N ATOM 51 CA GLY A 7 -0.890 5.640 -9.310 1.00 0.00 C ATOM 52 C GLY A 7 -0.600 5.740 -7.810 1.00 0.00 C ATOM 53 O GLY A 7 -0.590 6.840 -7.240 1.00 0.00 O ATOM 0 H GLY A 7 -0.646 7.281 -10.592 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.948 5.833 -9.487 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.690 4.624 -9.650 1.00 0.00 H new ATOM 55 N ALA A 8 -0.260 4.610 -7.200 1.00 0.00 N ATOM 56 CA ALA A 8 0.260 4.560 -5.810 1.00 0.00 C ATOM 57 C ALA A 8 1.340 5.610 -5.460 1.00 0.00 C ATOM 58 O ALA A 8 1.240 6.250 -4.420 1.00 0.00 O ATOM 59 CB ALA A 8 0.810 3.160 -5.510 1.00 0.00 C ATOM 0 H ALA A 8 -0.332 3.694 -7.643 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.599 4.803 -5.185 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.190 3.130 -4.489 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.014 2.424 -5.623 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.618 2.930 -6.205 1.00 0.00 H new ATOM 61 N GLU A 9 2.240 5.910 -6.400 1.00 0.00 N ATOM 62 CA GLU A 9 3.350 6.860 -6.200 1.00 0.00 C ATOM 63 C GLU A 9 2.940 8.290 -5.820 1.00 0.00 C ATOM 64 O GLU A 9 3.540 8.880 -4.930 1.00 0.00 O ATOM 65 CB GLU A 9 4.210 6.850 -7.450 1.00 0.00 C ATOM 66 CG GLU A 9 4.920 5.510 -7.690 1.00 0.00 C ATOM 67 CD GLU A 9 5.690 5.490 -9.020 1.00 0.00 C ATOM 68 OE1 GLU A 9 5.080 5.850 -10.050 1.00 0.00 O ATOM 69 OE2 GLU A 9 6.870 5.080 -8.980 1.00 0.00 O ATOM 0 H GLU A 9 2.223 5.498 -7.333 1.00 0.00 H new ATOM 0 HA GLU A 9 3.905 6.516 -5.327 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.586 7.082 -8.313 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.957 7.640 -7.375 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.611 5.315 -6.870 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.185 4.705 -7.686 1.00 0.00 H new ATOM 71 N LEU A 10 1.760 8.660 -6.310 1.00 0.00 N ATOM 72 CA LEU A 10 1.070 9.940 -5.990 1.00 0.00 C ATOM 73 C LEU A 10 0.890 10.060 -4.460 1.00 0.00 C ATOM 74 O LEU A 10 1.590 10.840 -3.820 1.00 0.00 O ATOM 75 CB LEU A 10 -0.310 10.010 -6.650 1.00 0.00 C ATOM 76 CG LEU A 10 -0.300 9.900 -8.180 1.00 0.00 C ATOM 77 CD1 LEU A 10 -1.710 9.600 -8.690 1.00 0.00 C ATOM 78 CD2 LEU A 10 0.230 11.170 -8.840 1.00 0.00 C ATOM 0 H LEU A 10 1.231 8.075 -6.957 1.00 0.00 H new ATOM 0 HA LEU A 10 1.684 10.756 -6.371 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.931 9.210 -6.247 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.783 10.952 -6.371 1.00 0.00 H new ATOM 0 HG LEU A 10 0.371 9.083 -8.447 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.695 9.523 -9.777 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.058 8.659 -8.265 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.383 10.404 -8.392 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.220 11.049 -9.923 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.401 12.014 -8.563 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.251 11.355 -8.505 1.00 0.00 H new ATOM 80 N VAL A 11 0.170 9.090 -3.900 1.00 0.00 N ATOM 81 CA VAL A 11 -0.160 9.070 -2.460 1.00 0.00 C ATOM 82 C VAL A 11 1.080 8.800 -1.590 1.00 0.00 C ATOM 83 O VAL A 11 1.380 9.590 -0.690 1.00 0.00 O ATOM 84 CB VAL A 11 -1.340 8.120 -2.200 1.00 0.00 C ATOM 85 CG1 VAL A 11 -1.040 6.620 -2.290 1.00 0.00 C ATOM 86 CG2 VAL A 11 -1.990 8.440 -0.850 1.00 0.00 C ATOM 0 H VAL A 11 -0.203 8.296 -4.420 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.493 10.062 -2.155 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.023 8.312 -3.027 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.949 6.054 -2.087 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.679 6.381 -3.290 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.278 6.357 -1.557 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.824 7.760 -0.678 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.254 8.321 -0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.354 9.467 -0.856 1.00 0.00 H new ATOM 88 N ASP A 12 1.900 7.860 -2.060 1.00 0.00 N ATOM 89 CA ASP A 12 3.170 7.460 -1.410 1.00 0.00 C ATOM 90 C ASP A 12 4.130 8.630 -1.140 1.00 0.00 C ATOM 91 O ASP A 12 4.550 8.830 0.000 1.00 0.00 O ATOM 92 CB ASP A 12 3.900 6.380 -2.220 1.00 0.00 C ATOM 93 CG ASP A 12 3.120 5.080 -2.440 1.00 0.00 C ATOM 94 OD1 ASP A 12 2.300 4.710 -1.570 1.00 0.00 O ATOM 95 OD2 ASP A 12 3.370 4.460 -3.500 1.00 0.00 O ATOM 0 H ASP A 12 1.707 7.341 -2.916 1.00 0.00 H new ATOM 0 HA ASP A 12 2.872 7.059 -0.441 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.162 6.795 -3.193 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.835 6.141 -1.714 1.00 0.00 H new ATOM 97 N ALA A 13 4.380 9.440 -2.170 1.00 0.00 N ATOM 98 CA ALA A 13 5.280 10.610 -2.070 1.00 0.00 C ATOM 99 C ALA A 13 4.750 11.720 -1.140 1.00 0.00 C ATOM 100 O ALA A 13 5.500 12.290 -0.350 1.00 0.00 O ATOM 101 CB ALA A 13 5.550 11.170 -3.470 1.00 0.00 C ATOM 0 H ALA A 13 3.971 9.312 -3.096 1.00 0.00 H new ATOM 0 HA ALA A 13 6.207 10.258 -1.618 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.213 12.032 -3.395 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.020 10.402 -4.084 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.609 11.475 -3.928 1.00 0.00 H new ATOM 103 N LEU A 14 3.450 12.000 -1.230 1.00 0.00 N ATOM 104 CA LEU A 14 2.740 12.790 -0.210 1.00 0.00 C ATOM 105 C LEU A 14 2.730 12.230 1.230 1.00 0.00 C ATOM 106 O LEU A 14 2.990 13.000 2.150 1.00 0.00 O ATOM 107 CB LEU A 14 1.320 13.120 -0.670 1.00 0.00 C ATOM 108 CG LEU A 14 1.370 14.300 -1.650 1.00 0.00 C ATOM 109 CD1 LEU A 14 1.620 13.860 -3.090 1.00 0.00 C ATOM 110 CD2 LEU A 14 0.040 15.060 -1.580 1.00 0.00 C ATOM 0 H LEU A 14 2.859 11.692 -2.002 1.00 0.00 H new ATOM 0 HA LEU A 14 3.341 13.696 -0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.869 12.252 -1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.696 13.370 0.188 1.00 0.00 H new ATOM 0 HG LEU A 14 2.205 14.937 -1.356 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.645 14.736 -3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.574 13.336 -3.150 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.819 13.194 -3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.065 15.901 -2.273 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.776 14.390 -1.851 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.115 15.429 -0.566 1.00 0.00 H new ATOM 112 N GLN A 15 2.520 10.930 1.420 1.00 0.00 N ATOM 113 CA GLN A 15 2.670 10.240 2.720 1.00 0.00 C ATOM 114 C GLN A 15 4.060 10.370 3.350 1.00 0.00 C ATOM 115 O GLN A 15 4.190 10.620 4.540 1.00 0.00 O ATOM 116 CB GLN A 15 2.320 8.770 2.490 1.00 0.00 C ATOM 117 CG GLN A 15 0.820 8.540 2.290 1.00 0.00 C ATOM 118 CD GLN A 15 0.530 7.090 1.880 1.00 0.00 C ATOM 119 OE1 GLN A 15 0.510 6.730 0.710 1.00 0.00 O ATOM 120 NE2 GLN A 15 0.270 6.250 2.850 1.00 0.00 N ATOM 0 H GLN A 15 2.235 10.305 0.666 1.00 0.00 H new ATOM 0 HA GLN A 15 2.001 10.716 3.437 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.858 8.406 1.615 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.662 8.182 3.342 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.288 8.773 3.212 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.444 9.219 1.525 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.291 6.568 3.819 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.046 5.278 2.637 1.00 0.00 H new ATOM 124 N PHE A 16 5.080 10.300 2.490 1.00 0.00 N ATOM 125 CA PHE A 16 6.490 10.650 2.790 1.00 0.00 C ATOM 126 C PHE A 16 6.700 12.070 3.360 1.00 0.00 C ATOM 127 O PHE A 16 7.750 12.340 3.950 1.00 0.00 O ATOM 128 CB PHE A 16 7.250 10.370 1.490 1.00 0.00 C ATOM 129 CG PHE A 16 8.630 11.020 1.310 1.00 0.00 C ATOM 130 CD1 PHE A 16 9.760 10.520 1.980 1.00 0.00 C ATOM 131 CD2 PHE A 16 8.750 12.040 0.330 1.00 0.00 C ATOM 132 CE1 PHE A 16 11.040 11.050 1.680 1.00 0.00 C ATOM 133 CE2 PHE A 16 10.020 12.570 0.030 1.00 0.00 C ATOM 134 CZ PHE A 16 11.150 12.060 0.700 1.00 0.00 C ATOM 0 H PHE A 16 4.952 9.988 1.527 1.00 0.00 H new ATOM 0 HA PHE A 16 6.874 10.046 3.612 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.375 9.291 1.401 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.620 10.688 0.659 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.654 9.738 2.718 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.873 12.407 -0.182 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.918 10.687 2.193 1.00 0.00 H new ATOM 0 HE2 PHE A 16 10.126 13.356 -0.703 1.00 0.00 H new ATOM 0 HZ PHE A 16 12.126 12.452 0.457 1.00 0.00 H new ATOM 136 N VAL A 17 5.730 12.970 3.160 1.00 0.00 N ATOM 137 CA VAL A 17 5.810 14.380 3.610 1.00 0.00 C ATOM 138 C VAL A 17 4.660 14.730 4.580 1.00 0.00 C ATOM 139 O VAL A 17 4.820 14.670 5.800 1.00 0.00 O ATOM 140 CB VAL A 17 5.890 15.310 2.380 1.00 0.00 C ATOM 141 CG1 VAL A 17 5.910 16.800 2.730 1.00 0.00 C ATOM 142 CG2 VAL A 17 7.170 15.020 1.570 1.00 0.00 C ATOM 0 H VAL A 17 4.859 12.747 2.679 1.00 0.00 H new ATOM 0 HA VAL A 17 6.723 14.530 4.187 1.00 0.00 H new ATOM 0 HB VAL A 17 4.986 15.101 1.808 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.967 17.388 1.814 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.000 17.059 3.271 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.777 17.016 3.354 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.212 15.683 0.706 1.00 0.00 H new ATOM 0 HG22 VAL A 17 8.044 15.187 2.199 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.159 13.984 1.232 1.00 0.00 H new ATOM 144 N CYS A 18 3.460 14.910 4.040 1.00 0.00 N ATOM 145 CA CYS A 18 2.250 15.350 4.770 1.00 0.00 C ATOM 146 C CYS A 18 1.440 14.220 5.410 1.00 0.00 C ATOM 147 O CYS A 18 0.260 14.390 5.730 1.00 0.00 O ATOM 148 CB CYS A 18 1.360 16.210 3.870 1.00 0.00 C ATOM 149 SG CYS A 18 1.200 15.700 2.120 1.00 0.00 S ATOM 0 H CYS A 18 3.284 14.751 3.048 1.00 0.00 H new ATOM 0 HA CYS A 18 2.619 15.946 5.605 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.362 16.236 4.307 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.743 17.230 3.891 1.00 0.00 H new ATOM 151 N GLY A 19 2.230 13.300 5.940 1.00 0.00 N ATOM 152 CA GLY A 19 1.900 11.950 6.440 1.00 0.00 C ATOM 153 C GLY A 19 0.490 11.430 6.100 1.00 0.00 C ATOM 154 O GLY A 19 0.300 10.570 5.240 1.00 0.00 O ATOM 0 H GLY A 19 3.227 13.488 6.047 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.631 11.247 6.040 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.015 11.947 7.524 1.00 0.00 H new ATOM 156 N ASP A 20 -0.440 11.890 6.920 1.00 0.00 N ATOM 157 CA ASP A 20 -1.880 11.590 6.820 1.00 0.00 C ATOM 158 C ASP A 20 -2.790 12.820 7.070 1.00 0.00 C ATOM 159 O ASP A 20 -3.820 12.720 7.730 1.00 0.00 O ATOM 160 CB ASP A 20 -2.230 10.410 7.740 1.00 0.00 C ATOM 161 CG ASP A 20 -2.140 10.690 9.250 1.00 0.00 C ATOM 162 OD1 ASP A 20 -1.320 11.550 9.650 1.00 0.00 O ATOM 163 OD2 ASP A 20 -2.850 9.970 9.990 1.00 0.00 O ATOM 0 H ASP A 20 -0.218 12.504 7.704 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.082 11.304 5.788 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.244 10.082 7.510 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -1.565 9.579 7.503 1.00 0.00 H new ATOM 165 N ARG A 21 -2.320 13.990 6.620 1.00 0.00 N ATOM 166 CA ARG A 21 -2.960 15.280 6.890 1.00 0.00 C ATOM 167 C ARG A 21 -3.230 16.070 5.580 1.00 0.00 C ATOM 168 O ARG A 21 -4.090 15.660 4.800 1.00 0.00 O ATOM 169 CB ARG A 21 -2.060 16.010 7.890 1.00 0.00 C ATOM 170 CG ARG A 21 -2.680 17.280 8.480 1.00 0.00 C ATOM 171 CD ARG A 21 -1.610 18.350 8.740 1.00 0.00 C ATOM 172 NE ARG A 21 -1.140 18.940 7.470 1.00 0.00 N ATOM 173 CZ ARG A 21 -0.010 18.650 6.820 1.00 0.00 C ATOM 174 NH1 ARG A 21 0.880 17.780 7.270 1.00 0.00 N ATOM 175 NH2 ARG A 21 0.240 19.240 5.650 1.00 0.00 N ATOM 0 H ARG A 21 -1.476 14.067 6.053 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.951 15.158 7.326 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.812 15.328 8.704 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.124 16.271 7.396 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.432 17.673 7.796 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.192 17.039 9.412 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.019 19.132 9.380 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.769 17.908 9.274 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.743 19.644 7.044 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.718 17.295 8.153 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.728 17.594 6.734 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.429 19.905 5.261 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.100 19.026 5.145 1.00 0.00 H new ATOM 182 N GLY A 22 -2.380 17.040 5.250 1.00 0.00 N ATOM 183 CA GLY A 22 -2.670 18.050 4.210 1.00 0.00 C ATOM 184 C GLY A 22 -2.250 17.580 2.820 1.00 0.00 C ATOM 185 O GLY A 22 -1.110 17.780 2.410 1.00 0.00 O ATOM 0 H GLY A 22 -1.468 17.156 5.691 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.737 18.273 4.210 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.150 18.977 4.451 1.00 0.00 H new ATOM 187 N PHE A 23 -3.140 16.780 2.230 1.00 0.00 N ATOM 188 CA PHE A 23 -3.070 16.340 0.820 1.00 0.00 C ATOM 189 C PHE A 23 -4.090 17.090 -0.060 1.00 0.00 C ATOM 190 O PHE A 23 -5.190 17.420 0.380 1.00 0.00 O ATOM 191 CB PHE A 23 -3.370 14.850 0.680 1.00 0.00 C ATOM 192 CG PHE A 23 -2.420 13.840 1.360 1.00 0.00 C ATOM 193 CD1 PHE A 23 -1.890 14.060 2.660 1.00 0.00 C ATOM 194 CD2 PHE A 23 -2.140 12.640 0.670 1.00 0.00 C ATOM 195 CE1 PHE A 23 -1.050 13.090 3.240 1.00 0.00 C ATOM 196 CE2 PHE A 23 -1.300 11.670 1.250 1.00 0.00 C ATOM 197 CZ PHE A 23 -0.750 11.910 2.530 1.00 0.00 C ATOM 0 H PHE A 23 -3.951 16.407 2.724 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.053 16.556 0.493 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.373 14.676 1.070 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.396 14.616 -0.384 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.130 14.965 3.199 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.571 12.466 -0.305 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -0.637 13.250 4.225 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.079 10.754 0.723 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.090 11.178 2.971 1.00 0.00 H new ATOM 199 N TYR A 24 -3.720 17.230 -1.320 1.00 0.00 N ATOM 200 CA TYR A 24 -4.460 18.010 -2.330 1.00 0.00 C ATOM 201 C TYR A 24 -4.390 17.380 -3.740 1.00 0.00 C ATOM 202 O TYR A 24 -3.560 17.740 -4.570 1.00 0.00 O ATOM 203 CB TYR A 24 -3.910 19.450 -2.310 1.00 0.00 C ATOM 204 CG TYR A 24 -4.600 20.450 -3.230 1.00 0.00 C ATOM 205 CD1 TYR A 24 -5.810 21.040 -2.810 1.00 0.00 C ATOM 206 CD2 TYR A 24 -3.980 20.800 -4.440 1.00 0.00 C ATOM 207 CE1 TYR A 24 -6.420 22.010 -3.640 1.00 0.00 C ATOM 208 CE2 TYR A 24 -4.580 21.760 -5.270 1.00 0.00 C ATOM 209 CZ TYR A 24 -5.810 22.330 -4.870 1.00 0.00 C ATOM 210 OH TYR A 24 -6.530 23.030 -5.790 1.00 0.00 O ATOM 0 H TYR A 24 -2.875 16.797 -1.692 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.521 18.013 -2.078 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -3.972 19.826 -1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -2.853 19.416 -2.573 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.263 20.756 -1.871 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.049 20.335 -4.730 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -7.336 22.496 -3.337 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -4.111 22.057 -6.196 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.619 22.499 -6.609 1.00 0.00 H new ATOM 213 N PHE A 25 -5.380 16.540 -4.010 1.00 0.00 N ATOM 214 CA PHE A 25 -5.500 15.840 -5.300 1.00 0.00 C ATOM 215 C PHE A 25 -6.440 16.550 -6.310 1.00 0.00 C ATOM 216 O PHE A 25 -6.940 15.960 -7.260 1.00 0.00 O ATOM 217 CB PHE A 25 -5.940 14.390 -5.040 1.00 0.00 C ATOM 218 CG PHE A 25 -4.800 13.490 -4.530 1.00 0.00 C ATOM 219 CD1 PHE A 25 -4.200 13.710 -3.260 1.00 0.00 C ATOM 220 CD2 PHE A 25 -4.400 12.390 -5.320 1.00 0.00 C ATOM 221 CE1 PHE A 25 -3.190 12.840 -2.800 1.00 0.00 C ATOM 222 CE2 PHE A 25 -3.400 11.510 -4.860 1.00 0.00 C ATOM 223 CZ PHE A 25 -2.800 11.750 -3.600 1.00 0.00 C ATOM 0 H PHE A 25 -6.125 16.319 -3.349 1.00 0.00 H new ATOM 0 HA PHE A 25 -4.520 15.852 -5.777 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -6.749 14.389 -4.310 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.342 13.969 -5.962 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.517 14.542 -2.649 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.863 12.222 -6.281 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.720 13.009 -1.842 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.096 10.665 -5.460 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.028 11.083 -3.246 1.00 0.00 H new ATOM 225 N ASN A 26 -6.440 17.880 -6.220 1.00 0.00 N ATOM 226 CA ASN A 26 -7.400 18.750 -6.920 1.00 0.00 C ATOM 227 C ASN A 26 -6.690 19.570 -8.000 1.00 0.00 C ATOM 228 O ASN A 26 -6.160 20.660 -7.760 1.00 0.00 O ATOM 229 CB ASN A 26 -8.120 19.620 -5.890 1.00 0.00 C ATOM 230 CG ASN A 26 -9.190 20.510 -6.520 1.00 0.00 C ATOM 231 OD1 ASN A 26 -10.030 20.070 -7.290 1.00 0.00 O ATOM 232 ND2 ASN A 26 -9.050 21.810 -6.360 1.00 0.00 N ATOM 0 H ASN A 26 -5.767 18.395 -5.653 1.00 0.00 H new ATOM 0 HA ASN A 26 -8.150 18.152 -7.436 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.581 18.980 -5.138 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -7.391 20.244 -5.374 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -9.645 22.455 -6.880 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -8.347 22.172 -5.716 1.00 0.00 H new ATOM 236 N LYS A 27 -6.580 18.930 -9.160 1.00 0.00 N ATOM 237 CA LYS A 27 -6.170 19.570 -10.420 1.00 0.00 C ATOM 238 C LYS A 27 -7.350 20.370 -11.000 1.00 0.00 C ATOM 239 O LYS A 27 -8.030 19.940 -11.920 1.00 0.00 O ATOM 240 CB LYS A 27 -5.540 18.550 -11.400 1.00 0.00 C ATOM 241 CG LYS A 27 -6.370 17.320 -11.790 1.00 0.00 C ATOM 242 CD LYS A 27 -6.530 16.280 -10.680 1.00 0.00 C ATOM 243 CE LYS A 27 -7.390 15.080 -11.090 1.00 0.00 C ATOM 244 NZ LYS A 27 -8.710 15.500 -11.610 1.00 0.00 N ATOM 0 H LYS A 27 -6.775 17.934 -9.260 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.372 20.287 -10.228 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.281 19.082 -12.315 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.607 18.198 -10.961 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.360 17.651 -12.105 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.904 16.843 -12.652 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.544 15.925 -10.380 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.977 16.757 -9.807 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.867 14.502 -11.852 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.530 14.423 -10.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.379 14.706 -11.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.065 16.301 -11.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.615 15.789 -12.605 1.00 0.00 H new ATOM 248 N PRO A 28 -7.510 21.590 -10.470 1.00 0.00 N ATOM 249 CA PRO A 28 -8.800 22.170 -10.050 1.00 0.00 C ATOM 250 C PRO A 28 -10.060 21.540 -10.670 1.00 0.00 C ATOM 251 O PRO A 28 -10.780 22.150 -11.460 1.00 0.00 O ATOM 252 CB PRO A 28 -8.630 23.660 -10.340 1.00 0.00 C ATOM 253 CG PRO A 28 -7.160 23.890 -9.990 1.00 0.00 C ATOM 254 CD PRO A 28 -6.470 22.630 -10.530 1.00 0.00 C ATOM 0 HA PRO A 28 -9.000 21.963 -8.999 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.843 23.899 -11.382 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.295 24.272 -9.730 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.771 24.794 -10.458 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.014 24.000 -8.915 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.114 22.778 -11.550 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.604 22.361 -9.926 1.00 0.00 H new ATOM 255 N THR A 29 -10.390 20.370 -10.130 1.00 0.00 N ATOM 256 CA THR A 29 -11.460 19.490 -10.650 1.00 0.00 C ATOM 257 C THR A 29 -12.710 19.340 -9.790 1.00 0.00 C ATOM 258 O THR A 29 -13.830 19.250 -10.300 1.00 0.00 O ATOM 259 CB THR A 29 -10.920 18.100 -10.990 1.00 0.00 C ATOM 260 OG1 THR A 29 -9.810 17.740 -10.150 1.00 0.00 O ATOM 261 CG2 THR A 29 -10.570 18.030 -12.480 1.00 0.00 C ATOM 0 H THR A 29 -9.922 19.991 -9.307 1.00 0.00 H new ATOM 0 HA THR A 29 -11.790 20.021 -11.543 1.00 0.00 H new ATOM 0 HB THR A 29 -11.698 17.363 -10.790 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.083 17.028 -9.534 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.186 17.038 -12.717 1.00 0.00 H new ATOM 0 HG22 THR A 29 -11.464 18.224 -13.073 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.811 18.778 -12.711 1.00 0.00 H new ATOM 352 N PRO A 39 -0.180 25.610 -11.490 1.00 0.00 N ATOM 353 CA PRO A 39 1.220 25.140 -11.590 1.00 0.00 C ATOM 354 C PRO A 39 1.350 23.720 -11.010 1.00 0.00 C ATOM 355 O PRO A 39 1.460 22.750 -11.760 1.00 0.00 O ATOM 356 CB PRO A 39 2.030 26.170 -10.800 1.00 0.00 C ATOM 357 CG PRO A 39 1.200 27.450 -10.940 1.00 0.00 C ATOM 358 CD PRO A 39 -0.240 26.950 -10.880 1.00 0.00 C ATOM 0 HA PRO A 39 1.575 25.067 -12.618 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.145 25.877 -9.756 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.033 26.293 -11.209 1.00 0.00 H new ATOM 0 HG2 PRO A 39 1.413 28.156 -10.138 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.408 27.962 -11.879 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.604 26.905 -9.854 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.914 27.608 -11.429 1.00 0.00 H new ATOM 359 N GLN A 40 1.140 23.600 -9.700 1.00 0.00 N ATOM 360 CA GLN A 40 0.930 22.310 -9.020 1.00 0.00 C ATOM 361 C GLN A 40 -0.500 21.830 -9.310 1.00 0.00 C ATOM 362 O GLN A 40 -1.460 22.160 -8.610 1.00 0.00 O ATOM 363 CB GLN A 40 1.160 22.490 -7.520 1.00 0.00 C ATOM 364 CG GLN A 40 1.420 21.200 -6.750 1.00 0.00 C ATOM 365 CD GLN A 40 0.230 20.230 -6.660 1.00 0.00 C ATOM 366 OE1 GLN A 40 -0.020 19.440 -7.560 1.00 0.00 O ATOM 367 NE2 GLN A 40 -0.430 20.160 -5.520 1.00 0.00 N ATOM 0 H GLN A 40 1.109 24.401 -9.069 1.00 0.00 H new ATOM 0 HA GLN A 40 1.632 21.560 -9.385 1.00 0.00 H new ATOM 0 HB2 GLN A 40 2.008 23.159 -7.375 1.00 0.00 H new ATOM 0 HB3 GLN A 40 0.288 22.983 -7.090 1.00 0.00 H new ATOM 0 HG2 GLN A 40 2.255 20.680 -7.219 1.00 0.00 H new ATOM 0 HG3 GLN A 40 1.733 21.458 -5.738 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -0.222 20.818 -4.769 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.148 19.448 -5.389 1.00 0.00 H new ATOM 371 N THR A 41 -0.610 21.230 -10.480 1.00 0.00 N ATOM 372 CA THR A 41 -1.850 20.580 -10.970 1.00 0.00 C ATOM 373 C THR A 41 -2.270 19.320 -10.190 1.00 0.00 C ATOM 374 O THR A 41 -2.140 18.170 -10.600 1.00 0.00 O ATOM 375 CB THR A 41 -1.790 20.250 -12.450 1.00 0.00 C ATOM 376 OG1 THR A 41 -0.520 19.690 -12.810 1.00 0.00 O ATOM 377 CG2 THR A 41 -2.130 21.420 -13.380 1.00 0.00 C ATOM 0 H THR A 41 0.164 21.170 -11.142 1.00 0.00 H new ATOM 0 HA THR A 41 -2.614 21.337 -10.794 1.00 0.00 H new ATOM 0 HB THR A 41 -2.575 19.508 -12.598 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.542 19.406 -13.748 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.061 21.092 -14.417 1.00 0.00 H new ATOM 0 HG22 THR A 41 -3.143 21.765 -13.175 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.427 22.236 -13.210 1.00 0.00 H new ATOM 380 N GLY A 42 -2.680 19.680 -8.980 1.00 0.00 N ATOM 381 CA GLY A 42 -3.320 18.880 -7.930 1.00 0.00 C ATOM 382 C GLY A 42 -2.900 17.410 -7.880 1.00 0.00 C ATOM 383 O GLY A 42 -3.740 16.520 -8.040 1.00 0.00 O ATOM 0 H GLY A 42 -2.561 20.645 -8.672 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.101 19.336 -6.965 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.400 18.928 -8.068 1.00 0.00 H new ATOM 385 N ILE A 43 -1.590 17.220 -7.740 1.00 0.00 N ATOM 386 CA ILE A 43 -0.910 15.930 -7.520 1.00 0.00 C ATOM 387 C ILE A 43 -1.000 14.930 -8.680 1.00 0.00 C ATOM 388 O ILE A 43 0.040 14.610 -9.240 1.00 0.00 O ATOM 389 CB ILE A 43 -1.220 15.360 -6.120 1.00 0.00 C ATOM 390 CG1 ILE A 43 -0.700 16.320 -5.030 1.00 0.00 C ATOM 391 CG2 ILE A 43 -0.700 13.930 -5.890 1.00 0.00 C ATOM 392 CD1 ILE A 43 0.770 16.730 -5.180 1.00 0.00 C ATOM 0 H ILE A 43 -0.932 17.999 -7.778 1.00 0.00 H new ATOM 0 HA ILE A 43 0.158 16.147 -7.523 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.305 15.283 -6.056 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.315 17.220 -5.035 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.833 15.848 -4.057 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.960 13.606 -4.882 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -1.155 13.256 -6.616 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.383 13.913 -6.008 1.00 0.00 H new ATOM 0 HD11 ILE A 43 1.044 17.405 -4.369 1.00 0.00 H new ATOM 0 HD12 ILE A 43 1.401 15.842 -5.142 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.911 17.235 -6.136 1.00 0.00 H new ATOM 394 N VAL A 44 -2.190 14.530 -9.090 1.00 0.00 N ATOM 395 CA VAL A 44 -2.360 13.490 -10.130 1.00 0.00 C ATOM 396 C VAL A 44 -1.660 13.840 -11.440 1.00 0.00 C ATOM 397 O VAL A 44 -0.590 13.320 -11.750 1.00 0.00 O ATOM 398 CB VAL A 44 -3.860 13.150 -10.290 1.00 0.00 C ATOM 399 CG1 VAL A 44 -4.060 11.970 -11.260 1.00 0.00 C ATOM 400 CG2 VAL A 44 -4.500 12.760 -8.960 1.00 0.00 C ATOM 0 H VAL A 44 -3.067 14.902 -8.726 1.00 0.00 H new ATOM 0 HA VAL A 44 -1.855 12.583 -9.799 1.00 0.00 H new ATOM 0 HB VAL A 44 -4.334 14.052 -10.678 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -5.124 11.752 -11.354 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -3.655 12.230 -12.238 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.542 11.091 -10.875 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -5.554 12.529 -9.117 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -3.993 11.884 -8.555 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -4.411 13.588 -8.257 1.00 0.00 H new ATOM 402 N ASP A 45 -2.170 14.910 -12.020 1.00 0.00 N ATOM 403 CA ASP A 45 -1.590 15.540 -13.220 1.00 0.00 C ATOM 404 C ASP A 45 -0.130 15.960 -12.990 1.00 0.00 C ATOM 405 O ASP A 45 0.760 15.390 -13.620 1.00 0.00 O ATOM 406 CB ASP A 45 -2.460 16.720 -13.670 1.00 0.00 C ATOM 407 CG ASP A 45 -3.790 16.310 -14.310 1.00 0.00 C ATOM 408 OD1 ASP A 45 -4.490 15.470 -13.710 1.00 0.00 O ATOM 409 OD2 ASP A 45 -4.120 16.910 -15.350 1.00 0.00 O ATOM 0 H ASP A 45 -3.007 15.381 -11.678 1.00 0.00 H new ATOM 0 HA ASP A 45 -1.577 14.803 -14.023 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -2.665 17.356 -12.808 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -1.896 17.322 -14.383 1.00 0.00 H new ATOM 411 N GLU A 46 0.100 16.780 -11.960 1.00 0.00 N ATOM 412 CA GLU A 46 1.440 17.230 -11.540 1.00 0.00 C ATOM 413 C GLU A 46 2.490 16.110 -11.460 1.00 0.00 C ATOM 414 O GLU A 46 3.490 16.170 -12.170 1.00 0.00 O ATOM 415 CB GLU A 46 1.340 18.020 -10.230 1.00 0.00 C ATOM 416 CG GLU A 46 2.670 18.500 -9.640 1.00 0.00 C ATOM 417 CD GLU A 46 3.500 19.360 -10.600 1.00 0.00 C ATOM 418 OE1 GLU A 46 3.000 20.450 -10.980 1.00 0.00 O ATOM 419 OE2 GLU A 46 4.630 18.930 -10.930 1.00 0.00 O ATOM 0 H GLU A 46 -0.650 17.159 -11.382 1.00 0.00 H new ATOM 0 HA GLU A 46 1.809 17.887 -12.328 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.704 18.889 -10.399 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.839 17.397 -9.489 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.469 19.073 -8.735 1.00 0.00 H new ATOM 0 HG3 GLU A 46 3.259 17.632 -9.343 1.00 0.00 H new ATOM 421 N CYS A 47 2.240 15.120 -10.620 1.00 0.00 N ATOM 422 CA CYS A 47 3.210 14.050 -10.350 1.00 0.00 C ATOM 423 C CYS A 47 3.340 13.040 -11.490 1.00 0.00 C ATOM 424 O CYS A 47 4.460 12.730 -11.870 1.00 0.00 O ATOM 425 CB CYS A 47 2.870 13.410 -9.010 1.00 0.00 C ATOM 426 SG CYS A 47 3.090 14.580 -7.630 1.00 0.00 S ATOM 0 H CYS A 47 1.365 15.027 -10.103 1.00 0.00 H new ATOM 0 HA CYS A 47 4.205 14.490 -10.288 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.839 13.056 -9.027 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.504 12.537 -8.852 1.00 0.00 H new ATOM 428 N CYS A 48 2.220 12.650 -12.090 1.00 0.00 N ATOM 429 CA CYS A 48 2.240 11.660 -13.180 1.00 0.00 C ATOM 430 C CYS A 48 2.740 12.170 -14.560 1.00 0.00 C ATOM 431 O CYS A 48 3.130 11.330 -15.370 1.00 0.00 O ATOM 432 CB CYS A 48 0.900 10.900 -13.230 1.00 0.00 C ATOM 433 SG CYS A 48 0.870 9.460 -14.350 1.00 0.00 S ATOM 0 H CYS A 48 1.291 12.996 -11.848 1.00 0.00 H new ATOM 0 HA CYS A 48 3.026 10.949 -12.927 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.653 10.563 -12.223 1.00 0.00 H new ATOM 0 HB3 CYS A 48 0.117 11.594 -13.535 1.00 0.00 H new ATOM 435 N PHE A 49 2.770 13.480 -14.810 1.00 0.00 N ATOM 436 CA PHE A 49 3.460 14.010 -16.000 1.00 0.00 C ATOM 437 C PHE A 49 4.760 14.810 -15.770 1.00 0.00 C ATOM 438 O PHE A 49 5.610 14.870 -16.660 1.00 0.00 O ATOM 439 CB PHE A 49 2.480 14.760 -16.920 1.00 0.00 C ATOM 440 CG PHE A 49 1.690 15.970 -16.400 1.00 0.00 C ATOM 441 CD1 PHE A 49 2.330 17.060 -15.760 1.00 0.00 C ATOM 442 CD2 PHE A 49 0.350 16.090 -16.810 1.00 0.00 C ATOM 443 CE1 PHE A 49 1.640 18.260 -15.540 1.00 0.00 C ATOM 444 CE2 PHE A 49 -0.360 17.290 -16.610 1.00 0.00 C ATOM 445 CZ PHE A 49 0.300 18.370 -15.970 1.00 0.00 C ATOM 0 H PHE A 49 2.334 14.188 -14.219 1.00 0.00 H new ATOM 0 HA PHE A 49 3.825 13.112 -16.498 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.047 15.096 -17.788 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.753 14.031 -17.277 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.357 16.966 -15.439 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.140 15.252 -17.284 1.00 0.00 H new ATOM 0 HE1 PHE A 49 2.127 19.089 -15.048 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.385 17.386 -16.937 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.233 19.295 -15.808 1.00 0.00 H new ATOM 447 N ARG A 50 4.870 15.480 -14.630 1.00 0.00 N ATOM 448 CA ARG A 50 6.040 16.330 -14.290 1.00 0.00 C ATOM 449 C ARG A 50 6.860 15.700 -13.150 1.00 0.00 C ATOM 450 O ARG A 50 7.740 14.890 -13.420 1.00 0.00 O ATOM 451 CB ARG A 50 5.520 17.760 -14.000 1.00 0.00 C ATOM 452 CG ARG A 50 6.570 18.840 -13.740 1.00 0.00 C ATOM 453 CD ARG A 50 7.210 19.430 -15.000 1.00 0.00 C ATOM 454 NE ARG A 50 8.300 18.590 -15.520 1.00 0.00 N ATOM 455 CZ ARG A 50 9.580 18.960 -15.690 1.00 0.00 C ATOM 456 NH1 ARG A 50 10.010 20.170 -15.370 1.00 0.00 N ATOM 457 NH2 ARG A 50 10.420 18.140 -16.290 1.00 0.00 N ATOM 0 H ARG A 50 4.156 15.459 -13.902 1.00 0.00 H new ATOM 0 HA ARG A 50 6.742 16.399 -15.121 1.00 0.00 H new ATOM 0 HB2 ARG A 50 4.910 18.077 -14.846 1.00 0.00 H new ATOM 0 HB3 ARG A 50 4.861 17.712 -13.133 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.107 19.647 -13.172 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.356 18.419 -13.113 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.448 19.549 -15.770 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.596 20.425 -14.777 1.00 0.00 H new ATOM 0 HE ARG A 50 8.060 17.632 -15.777 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.362 20.855 -14.981 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.989 20.417 -15.512 1.00 0.00 H new ATOM 0 HH21 ARG A 50 10.096 17.231 -16.622 1.00 0.00 H new ATOM 0 HH22 ARG A 50 11.393 18.414 -16.423 1.00 0.00 H new ATOM 464 N SER A 51 6.590 16.080 -11.900 1.00 0.00 N ATOM 465 CA SER A 51 7.230 15.460 -10.730 1.00 0.00 C ATOM 466 C SER A 51 6.240 15.340 -9.540 1.00 0.00 C ATOM 467 O SER A 51 5.390 16.210 -9.390 1.00 0.00 O ATOM 468 CB SER A 51 8.410 16.260 -10.190 1.00 0.00 C ATOM 469 OG SER A 51 8.080 17.640 -10.110 1.00 0.00 O ATOM 0 H SER A 51 5.928 16.820 -11.667 1.00 0.00 H new ATOM 0 HA SER A 51 7.564 14.488 -11.094 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.688 15.889 -9.204 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.276 16.124 -10.838 1.00 0.00 H new ATOM 0 HG SER A 51 7.656 17.825 -9.246 1.00 0.00 H new ATOM 472 N CYS A 52 6.300 14.250 -8.770 1.00 0.00 N ATOM 473 CA CYS A 52 6.340 14.410 -7.300 1.00 0.00 C ATOM 474 C CYS A 52 7.790 14.560 -6.830 1.00 0.00 C ATOM 475 O CYS A 52 8.550 13.580 -6.800 1.00 0.00 O ATOM 476 CB CYS A 52 5.670 13.240 -6.570 1.00 0.00 C ATOM 477 SG CYS A 52 3.890 13.420 -6.160 1.00 0.00 S ATOM 0 H CYS A 52 6.321 13.289 -9.110 1.00 0.00 H new ATOM 0 HA CYS A 52 5.778 15.311 -7.054 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.787 12.347 -7.184 1.00 0.00 H new ATOM 0 HB3 CYS A 52 6.215 13.063 -5.643 1.00 0.00 H new ATOM 479 N ASP A 53 8.240 15.810 -6.760 1.00 0.00 N ATOM 480 CA ASP A 53 9.600 16.120 -6.270 1.00 0.00 C ATOM 481 C ASP A 53 9.590 16.160 -4.750 1.00 0.00 C ATOM 482 O ASP A 53 8.860 16.950 -4.170 1.00 0.00 O ATOM 483 CB ASP A 53 10.100 17.450 -6.810 1.00 0.00 C ATOM 484 CG ASP A 53 11.540 17.840 -6.460 1.00 0.00 C ATOM 485 OD1 ASP A 53 11.720 18.310 -5.310 1.00 0.00 O ATOM 486 OD2 ASP A 53 12.430 17.440 -7.240 1.00 0.00 O ATOM 0 H ASP A 53 7.694 16.627 -7.032 1.00 0.00 H new ATOM 0 HA ASP A 53 10.274 15.340 -6.623 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.007 17.432 -7.896 1.00 0.00 H new ATOM 0 HB3 ASP A 53 9.437 18.235 -6.446 1.00 0.00 H new ATOM 488 N LEU A 54 10.750 15.780 -4.270 1.00 0.00 N ATOM 489 CA LEU A 54 10.960 15.410 -2.850 1.00 0.00 C ATOM 490 C LEU A 54 10.820 16.630 -1.930 1.00 0.00 C ATOM 491 O LEU A 54 9.790 16.800 -1.280 1.00 0.00 O ATOM 492 CB LEU A 54 12.300 14.710 -2.610 1.00 0.00 C ATOM 493 CG LEU A 54 12.580 13.610 -3.640 1.00 0.00 C ATOM 494 CD1 LEU A 54 13.970 13.010 -3.430 1.00 0.00 C ATOM 495 CD2 LEU A 54 11.550 12.470 -3.610 1.00 0.00 C ATOM 0 H LEU A 54 11.593 15.711 -4.840 1.00 0.00 H new ATOM 0 HA LEU A 54 10.176 14.693 -2.604 1.00 0.00 H new ATOM 0 HB2 LEU A 54 13.102 15.447 -2.643 1.00 0.00 H new ATOM 0 HB3 LEU A 54 12.306 14.277 -1.610 1.00 0.00 H new ATOM 0 HG LEU A 54 12.514 14.099 -4.612 1.00 0.00 H new ATOM 0 HD11 LEU A 54 14.146 12.232 -4.172 1.00 0.00 H new ATOM 0 HD12 LEU A 54 14.723 13.791 -3.537 1.00 0.00 H new ATOM 0 HD13 LEU A 54 14.033 12.579 -2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 54 11.808 11.726 -4.364 1.00 0.00 H new ATOM 0 HD22 LEU A 54 11.552 12.004 -2.625 1.00 0.00 H new ATOM 0 HD23 LEU A 54 10.558 12.870 -3.820 1.00 0.00 H new ATOM 497 N ARG A 55 11.740 17.570 -2.120 1.00 0.00 N ATOM 498 CA ARG A 55 11.700 18.910 -1.480 1.00 0.00 C ATOM 499 C ARG A 55 10.400 19.650 -1.780 1.00 0.00 C ATOM 500 O ARG A 55 9.670 20.030 -0.870 1.00 0.00 O ATOM 501 CB ARG A 55 12.890 19.750 -1.990 1.00 0.00 C ATOM 502 CG ARG A 55 14.250 19.110 -1.670 1.00 0.00 C ATOM 503 CD ARG A 55 15.170 19.160 -2.890 1.00 0.00 C ATOM 504 NE ARG A 55 14.640 18.340 -4.000 1.00 0.00 N ATOM 505 CZ ARG A 55 14.770 17.010 -4.140 1.00 0.00 C ATOM 506 NH1 ARG A 55 15.410 16.260 -3.250 1.00 0.00 N ATOM 507 NH2 ARG A 55 14.360 16.420 -5.250 1.00 0.00 N ATOM 0 H ARG A 55 12.549 17.436 -2.727 1.00 0.00 H new ATOM 0 HA ARG A 55 11.761 18.767 -0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 55 12.800 19.882 -3.068 1.00 0.00 H new ATOM 0 HB3 ARG A 55 12.846 20.743 -1.543 1.00 0.00 H new ATOM 0 HG2 ARG A 55 14.716 19.633 -0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 55 14.107 18.075 -1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 55 15.283 20.193 -3.220 1.00 0.00 H new ATOM 0 HD3 ARG A 55 16.162 18.803 -2.614 1.00 0.00 H new ATOM 0 HE ARG A 55 14.126 18.832 -4.731 1.00 0.00 H new ATOM 0 HH11 ARG A 55 15.825 16.691 -2.424 1.00 0.00 H new ATOM 0 HH12 ARG A 55 15.487 15.253 -3.393 1.00 0.00 H new ATOM 0 HH21 ARG A 55 13.945 16.974 -5.999 1.00 0.00 H new ATOM 0 HH22 ARG A 55 14.458 15.410 -5.357 1.00 0.00 H new ATOM 514 N ARG A 56 10.050 19.690 -3.070 1.00 0.00 N ATOM 515 CA ARG A 56 8.850 20.400 -3.550 1.00 0.00 C ATOM 516 C ARG A 56 7.480 19.810 -3.180 1.00 0.00 C ATOM 517 O ARG A 56 6.480 20.500 -3.270 1.00 0.00 O ATOM 518 CB ARG A 56 8.950 20.720 -5.040 1.00 0.00 C ATOM 519 CG ARG A 56 9.710 22.030 -5.280 1.00 0.00 C ATOM 520 CD ARG A 56 11.230 21.930 -5.110 1.00 0.00 C ATOM 521 NE ARG A 56 11.820 21.230 -6.270 1.00 0.00 N ATOM 522 CZ ARG A 56 13.100 20.880 -6.420 1.00 0.00 C ATOM 523 NH1 ARG A 56 14.030 21.120 -5.500 1.00 0.00 N ATOM 524 NH2 ARG A 56 13.470 20.370 -7.580 1.00 0.00 N ATOM 0 H ARG A 56 10.584 19.235 -3.810 1.00 0.00 H new ATOM 0 HA ARG A 56 8.867 21.325 -2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.456 19.904 -5.556 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.949 20.795 -5.466 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.493 22.380 -6.289 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.330 22.786 -4.592 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.661 22.927 -5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.468 21.394 -4.191 1.00 0.00 H new ATOM 0 HE ARG A 56 11.186 20.990 -7.032 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.778 21.592 -4.631 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.995 20.832 -5.663 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.786 20.254 -8.328 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.440 20.092 -7.729 1.00 0.00 H new ATOM 531 N LEU A 57 7.450 18.630 -2.580 1.00 0.00 N ATOM 532 CA LEU A 57 6.250 18.150 -1.850 1.00 0.00 C ATOM 533 C LEU A 57 5.850 19.010 -0.640 1.00 0.00 C ATOM 534 O LEU A 57 4.670 19.130 -0.340 1.00 0.00 O ATOM 535 CB LEU A 57 6.410 16.670 -1.470 1.00 0.00 C ATOM 536 CG LEU A 57 6.290 15.790 -2.720 1.00 0.00 C ATOM 537 CD1 LEU A 57 7.050 14.480 -2.520 1.00 0.00 C ATOM 538 CD2 LEU A 57 4.830 15.550 -3.090 1.00 0.00 C ATOM 0 H LEU A 57 8.233 17.976 -2.575 1.00 0.00 H new ATOM 0 HA LEU A 57 5.416 18.253 -2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 57 7.378 16.511 -0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 57 5.648 16.389 -0.743 1.00 0.00 H new ATOM 0 HG LEU A 57 6.745 16.316 -3.559 1.00 0.00 H new ATOM 0 HD11 LEU A 57 6.956 13.865 -3.415 1.00 0.00 H new ATOM 0 HD12 LEU A 57 8.103 14.695 -2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 57 6.634 13.945 -1.667 1.00 0.00 H new ATOM 0 HD21 LEU A 57 4.779 14.923 -3.980 1.00 0.00 H new ATOM 0 HD22 LEU A 57 4.323 15.051 -2.264 1.00 0.00 H new ATOM 0 HD23 LEU A 57 4.344 16.505 -3.290 1.00 0.00 H new ATOM 540 N GLU A 58 6.810 19.760 -0.100 1.00 0.00 N ATOM 541 CA GLU A 58 6.570 20.870 0.850 1.00 0.00 C ATOM 542 C GLU A 58 5.780 22.060 0.260 1.00 0.00 C ATOM 543 O GLU A 58 5.170 22.830 1.000 1.00 0.00 O ATOM 544 CB GLU A 58 7.920 21.360 1.380 1.00 0.00 C ATOM 545 CG GLU A 58 8.610 20.340 2.290 1.00 0.00 C ATOM 546 CD GLU A 58 9.960 20.840 2.820 1.00 0.00 C ATOM 547 OE1 GLU A 58 10.680 21.540 2.060 1.00 0.00 O ATOM 548 OE2 GLU A 58 10.260 20.510 3.990 1.00 0.00 O ATOM 0 H GLU A 58 7.798 19.618 -0.308 1.00 0.00 H new ATOM 0 HA GLU A 58 5.943 20.469 1.647 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.574 21.589 0.538 1.00 0.00 H new ATOM 0 HB3 GLU A 58 7.773 22.289 1.931 1.00 0.00 H new ATOM 0 HG2 GLU A 58 7.957 20.109 3.131 1.00 0.00 H new ATOM 0 HG3 GLU A 58 8.761 19.411 1.740 1.00 0.00 H new ATOM 550 N MET A 59 5.950 22.280 -1.040 1.00 0.00 N ATOM 551 CA MET A 59 5.080 23.140 -1.860 1.00 0.00 C ATOM 552 C MET A 59 3.740 22.470 -2.170 1.00 0.00 C ATOM 553 O MET A 59 2.690 22.950 -1.730 1.00 0.00 O ATOM 554 CB MET A 59 5.830 23.450 -3.170 1.00 0.00 C ATOM 555 CG MET A 59 7.040 24.380 -3.040 1.00 0.00 C ATOM 556 SD MET A 59 8.440 23.750 -2.050 1.00 0.00 S ATOM 557 CE MET A 59 9.640 25.030 -2.360 1.00 0.00 C ATOM 0 H MET A 59 6.712 21.859 -1.572 1.00 0.00 H new ATOM 0 HA MET A 59 4.856 24.053 -1.308 1.00 0.00 H new ATOM 0 HB2 MET A 59 6.164 22.509 -3.607 1.00 0.00 H new ATOM 0 HB3 MET A 59 5.126 23.896 -3.873 1.00 0.00 H new ATOM 0 HG2 MET A 59 7.405 24.610 -4.041 1.00 0.00 H new ATOM 0 HG3 MET A 59 6.704 25.319 -2.600 1.00 0.00 H new ATOM 0 HE1 MET A 59 10.562 24.801 -1.826 1.00 0.00 H new ATOM 0 HE2 MET A 59 9.844 25.086 -3.429 1.00 0.00 H new ATOM 0 HE3 MET A 59 9.249 25.987 -2.014 1.00 0.00 H new ATOM 559 N TYR A 60 3.830 21.240 -2.680 1.00 0.00 N ATOM 560 CA TYR A 60 2.720 20.510 -3.320 1.00 0.00 C ATOM 561 C TYR A 60 1.560 20.140 -2.380 1.00 0.00 C ATOM 562 O TYR A 60 0.430 20.490 -2.690 1.00 0.00 O ATOM 563 CB TYR A 60 3.220 19.200 -3.940 1.00 0.00 C ATOM 564 CG TYR A 60 3.960 19.220 -5.280 1.00 0.00 C ATOM 565 CD1 TYR A 60 4.770 20.300 -5.710 1.00 0.00 C ATOM 566 CD2 TYR A 60 4.080 17.940 -5.850 1.00 0.00 C ATOM 567 CE1 TYR A 60 5.760 20.060 -6.690 1.00 0.00 C ATOM 568 CE2 TYR A 60 5.070 17.710 -6.820 1.00 0.00 C ATOM 569 CZ TYR A 60 5.920 18.760 -7.200 1.00 0.00 C ATOM 570 OH TYR A 60 7.060 18.410 -7.870 1.00 0.00 O ATOM 0 H TYR A 60 4.698 20.705 -2.662 1.00 0.00 H new ATOM 0 HA TYR A 60 2.342 21.209 -4.066 1.00 0.00 H new ATOM 0 HB2 TYR A 60 3.880 18.728 -3.212 1.00 0.00 H new ATOM 0 HB3 TYR A 60 2.356 18.546 -4.057 1.00 0.00 H new ATOM 0 HD1 TYR A 60 4.634 21.288 -5.297 1.00 0.00 H new ATOM 0 HD2 TYR A 60 3.418 17.143 -5.545 1.00 0.00 H new ATOM 0 HE1 TYR A 60 6.386 20.866 -7.043 1.00 0.00 H new ATOM 0 HE2 TYR A 60 5.176 16.734 -7.269 1.00 0.00 H new ATOM 0 HH TYR A 60 7.546 19.219 -8.133 1.00 0.00 H new ATOM 573 N CYS A 61 1.900 19.640 -1.190 1.00 0.00 N ATOM 574 CA CYS A 61 1.140 18.570 -0.500 1.00 0.00 C ATOM 575 C CYS A 61 -0.370 18.850 -0.540 1.00 0.00 C ATOM 576 O CYS A 61 -1.080 18.210 -1.300 1.00 0.00 O ATOM 577 CB CYS A 61 1.700 18.410 0.920 1.00 0.00 C ATOM 578 SG CYS A 61 2.600 16.840 1.170 1.00 0.00 S ATOM 0 H CYS A 61 2.714 19.962 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 61 1.266 17.618 -1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.370 19.243 1.135 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.880 18.468 1.635 1.00 0.00 H new ATOM 580 N ALA A 62 -0.820 19.670 0.400 1.00 0.00 N ATOM 581 CA ALA A 62 -1.590 20.890 0.110 1.00 0.00 C ATOM 582 C ALA A 62 -0.600 22.050 -0.150 1.00 0.00 C ATOM 583 O ALA A 62 0.560 21.940 0.250 1.00 0.00 O ATOM 584 CB ALA A 62 -2.510 21.190 1.300 1.00 0.00 C ATOM 0 H ALA A 62 -0.664 19.513 1.396 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.211 20.762 -0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.086 22.093 1.096 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.190 20.353 1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -1.908 21.338 2.197 1.00 0.00 H new ATOM 586 N PRO A 63 -1.010 23.100 -0.880 1.00 0.00 N ATOM 587 CA PRO A 63 -0.220 24.350 -1.010 1.00 0.00 C ATOM 588 C PRO A 63 0.160 24.920 0.360 1.00 0.00 C ATOM 589 O PRO A 63 -0.700 25.320 1.140 1.00 0.00 O ATOM 590 CB PRO A 63 -1.130 25.290 -1.800 1.00 0.00 C ATOM 591 CG PRO A 63 -1.900 24.330 -2.710 1.00 0.00 C ATOM 592 CD PRO A 63 -2.150 23.110 -1.820 1.00 0.00 C ATOM 0 HA PRO A 63 0.733 24.193 -1.514 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.798 25.851 -1.146 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -0.558 26.020 -2.373 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -2.834 24.770 -3.058 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.322 24.068 -3.596 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -3.100 23.192 -1.292 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -2.189 22.192 -2.406 1.00 0.00 H new ATOM 593 N LEU A 64 1.420 24.670 0.710 1.00 0.00 N ATOM 594 CA LEU A 64 2.030 25.100 1.990 1.00 0.00 C ATOM 595 C LEU A 64 3.090 26.180 1.730 1.00 0.00 C ATOM 596 O LEU A 64 2.870 27.360 2.000 1.00 0.00 O ATOM 597 CB LEU A 64 2.610 23.900 2.750 1.00 0.00 C ATOM 598 CG LEU A 64 1.550 22.880 3.170 1.00 0.00 C ATOM 599 CD1 LEU A 64 2.210 21.550 3.520 1.00 0.00 C ATOM 600 CD2 LEU A 64 0.670 23.390 4.320 1.00 0.00 C ATOM 0 H LEU A 64 2.065 24.156 0.111 1.00 0.00 H new ATOM 0 HA LEU A 64 1.257 25.535 2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 64 3.352 23.406 2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 64 3.131 24.258 3.638 1.00 0.00 H new ATOM 0 HG LEU A 64 0.884 22.727 2.321 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.446 20.832 3.817 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.746 21.170 2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 64 2.910 21.697 4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.066 22.629 4.580 1.00 0.00 H new ATOM 0 HD22 LEU A 64 1.294 23.604 5.188 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.157 24.300 4.009 1.00 0.00 H new ATOM 602 N LYS A 65 4.240 25.760 1.190 1.00 0.00 N ATOM 603 CA LYS A 65 5.130 26.640 0.410 1.00 0.00 C ATOM 604 C LYS A 65 4.510 26.850 -1.000 1.00 0.00 C ATOM 605 O LYS A 65 3.690 26.030 -1.410 1.00 0.00 O ATOM 606 CB LYS A 65 6.510 25.970 0.310 1.00 0.00 C ATOM 607 CG LYS A 65 7.220 25.810 1.660 1.00 0.00 C ATOM 608 CD LYS A 65 8.610 25.210 1.460 1.00 0.00 C ATOM 609 CE LYS A 65 9.340 25.010 2.780 1.00 0.00 C ATOM 610 NZ LYS A 65 10.710 24.520 2.520 1.00 0.00 N ATOM 0 H LYS A 65 4.583 24.803 1.279 1.00 0.00 H new ATOM 0 HA LYS A 65 5.243 27.612 0.890 1.00 0.00 H new ATOM 0 HB2 LYS A 65 6.394 24.988 -0.148 1.00 0.00 H new ATOM 0 HB3 LYS A 65 7.142 26.559 -0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 65 7.302 26.779 2.152 1.00 0.00 H new ATOM 0 HG3 LYS A 65 6.630 25.169 2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 65 8.521 24.253 0.946 1.00 0.00 H new ATOM 0 HD3 LYS A 65 9.198 25.864 0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 65 9.378 25.949 3.332 1.00 0.00 H new ATOM 0 HE3 LYS A 65 8.799 24.296 3.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 11.316 24.732 3.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 10.687 23.492 2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 11.093 24.991 1.675 1.00 0.00 H new ATOM 614 N PRO A 66 4.810 27.940 -1.720 1.00 0.00 N ATOM 615 CA PRO A 66 4.160 28.260 -3.020 1.00 0.00 C ATOM 616 C PRO A 66 4.240 27.110 -4.040 1.00 0.00 C ATOM 617 O PRO A 66 5.310 26.700 -4.480 1.00 0.00 O ATOM 618 CB PRO A 66 4.840 29.540 -3.510 1.00 0.00 C ATOM 619 CG PRO A 66 6.170 29.570 -2.770 1.00 0.00 C ATOM 620 CD PRO A 66 5.830 28.960 -1.410 1.00 0.00 C ATOM 0 HA PRO A 66 3.087 28.404 -2.894 1.00 0.00 H new ATOM 0 HB2 PRO A 66 4.987 29.524 -4.590 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.239 30.421 -3.283 1.00 0.00 H new ATOM 0 HG2 PRO A 66 6.933 28.992 -3.291 1.00 0.00 H new ATOM 0 HG3 PRO A 66 6.552 30.586 -2.671 1.00 0.00 H new ATOM 0 HD2 PRO A 66 6.708 28.516 -0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 66 5.446 29.712 -0.720 1.00 0.00 H new ATOM 621 N ALA A 67 3.050 26.600 -4.350 1.00 0.00 N ATOM 622 CA ALA A 67 2.860 25.330 -5.080 1.00 0.00 C ATOM 623 C ALA A 67 3.160 25.410 -6.590 1.00 0.00 C ATOM 624 O ALA A 67 2.300 25.670 -7.430 1.00 0.00 O ATOM 625 CB ALA A 67 1.460 24.810 -4.770 1.00 0.00 C ATOM 0 H ALA A 67 2.173 27.057 -4.102 1.00 0.00 H new ATOM 0 HA ALA A 67 3.604 24.616 -4.727 1.00 0.00 H new ATOM 0 HB1 ALA A 67 1.295 23.871 -5.299 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.363 24.644 -3.697 1.00 0.00 H new ATOM 0 HB3 ALA A 67 0.720 25.543 -5.093 1.00 0.00 H new ATOM 627 N LYS A 68 4.410 25.080 -6.890 1.00 0.00 N ATOM 628 CA LYS A 68 5.010 25.200 -8.230 1.00 0.00 C ATOM 629 C LYS A 68 5.460 23.820 -8.760 1.00 0.00 C ATOM 630 O LYS A 68 5.780 22.930 -7.960 1.00 0.00 O ATOM 631 CB LYS A 68 6.190 26.180 -8.100 1.00 0.00 C ATOM 632 CG LYS A 68 6.790 26.620 -9.430 1.00 0.00 C ATOM 633 CD LYS A 68 5.780 27.370 -10.310 1.00 0.00 C ATOM 634 CE LYS A 68 6.060 27.110 -11.790 1.00 0.00 C ATOM 635 NZ LYS A 68 5.760 25.710 -12.110 1.00 0.00 N ATOM 0 H LYS A 68 5.059 24.711 -6.195 1.00 0.00 H new ATOM 0 HA LYS A 68 4.287 25.576 -8.954 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.855 27.063 -7.556 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.971 25.713 -7.500 1.00 0.00 H new ATOM 0 HG2 LYS A 68 7.651 27.262 -9.242 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.156 25.745 -9.967 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.767 27.050 -10.064 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.835 28.439 -10.106 1.00 0.00 H new ATOM 0 HE2 LYS A 68 5.453 27.773 -12.407 1.00 0.00 H new ATOM 0 HE3 LYS A 68 7.103 27.330 -12.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 5.670 25.601 -13.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 6.529 25.102 -11.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 4.868 25.433 -11.653 1.00 0.00 H new ATOM 639 N SER A 69 5.600 23.690 -10.080 1.00 0.00 N ATOM 640 CA SER A 69 5.850 22.390 -10.760 1.00 0.00 C ATOM 641 C SER A 69 7.330 21.960 -10.730 1.00 0.00 C ATOM 642 O SER A 69 7.830 21.250 -11.610 1.00 0.00 O ATOM 643 CB SER A 69 5.380 22.480 -12.220 1.00 0.00 C ATOM 644 OG SER A 69 4.100 23.120 -12.320 1.00 0.00 O ATOM 0 H SER A 69 5.545 24.480 -10.723 1.00 0.00 H new ATOM 0 HA SER A 69 5.287 21.634 -10.212 1.00 0.00 H new ATOM 0 HB2 SER A 69 6.113 23.035 -12.806 1.00 0.00 H new ATOM 0 HB3 SER A 69 5.322 21.479 -12.647 1.00 0.00 H new ATOM 0 HG SER A 69 3.396 22.485 -12.071 1.00 0.00 H new ATOM 647 N ALA A 70 7.980 22.270 -9.620 1.00 0.00 N ATOM 648 CA ALA A 70 9.440 22.110 -9.450 1.00 0.00 C ATOM 649 C ALA A 70 9.790 20.780 -8.770 1.00 0.00 C ATOM 650 O ALA A 70 10.910 20.290 -9.040 1.00 0.00 O ATOM 651 CB ALA A 70 9.980 23.310 -8.660 1.00 0.00 C ATOM 652 OXT ALA A 70 8.850 20.050 -8.410 1.00 0.00 O ATOM 0 H ALA A 70 7.515 22.646 -8.793 1.00 0.00 H new ATOM 0 HA ALA A 70 9.914 22.083 -10.431 1.00 0.00 H new ATOM 0 HB1 ALA A 70 11.057 23.204 -8.528 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.770 24.229 -9.207 1.00 0.00 H new ATOM 0 HB3 ALA A 70 9.497 23.350 -7.684 1.00 0.00 H new