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 59 MET CE :methyl -177:sc= -0.0566 (180deg=-0.0952) USER MOD Set 1.2: A 60 TYR OH : rot -30:sc= 1.13 USER MOD Set 2.1: A 26 ASN : amide:sc= -1.68! C(o=-0.34!,f=-4.6!) USER MOD Set 2.2: A 29 THR OG1 : rot 73:sc= 2.05 USER MOD Set 2.3: A 40 GLN : amide:sc= -1.94! C(o=-0.34!,f=-7.7!) USER MOD Set 2.4: A 69 SER OG : rot 107:sc= 1.24 USER MOD Set 3.1: A 4 THR OG1 : rot -85:sc= 1.25 USER MOD Set 3.2: A 51 SER OG : rot -130:sc= 1.28 USER MOD Single : A 15 GLN : amide:sc= 0.204 K(o=0.2,f=-0.49) USER MOD Single : A 24 TYR OH : rot -177:sc= 1.26 USER MOD Single : A 27 LYS NZ :NH3+ 161:sc= 0.0723 (180deg=-0.0971) USER MOD Single : A 41 THR OG1 : rot 51:sc= 0.325 USER MOD Single : A 65 LYS NZ :NH3+ -107:sc= -1.74 (180deg=-5.57!) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 3 13.350 11.280 -8.290 1.00 0.00 N ATOM 16 CA GLU A 3 12.590 10.100 -7.840 1.00 0.00 C ATOM 17 C GLU A 3 11.200 10.100 -8.490 1.00 0.00 C ATOM 18 O GLU A 3 10.340 10.910 -8.160 1.00 0.00 O ATOM 19 CB GLU A 3 12.500 9.980 -6.310 1.00 0.00 C ATOM 20 CG GLU A 3 11.750 11.050 -5.500 1.00 0.00 C ATOM 21 CD GLU A 3 12.350 12.450 -5.620 1.00 0.00 C ATOM 22 OE1 GLU A 3 13.290 12.760 -4.860 1.00 0.00 O ATOM 23 OE2 GLU A 3 11.880 13.200 -6.510 1.00 0.00 O ATOM 0 HA GLU A 3 13.139 9.216 -8.166 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.036 9.019 -6.086 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.520 9.938 -5.927 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.712 11.081 -5.831 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.742 10.758 -4.450 1.00 0.00 H new ATOM 25 N THR A 4 11.090 9.320 -9.560 1.00 0.00 N ATOM 26 CA THR A 4 9.870 9.240 -10.390 1.00 0.00 C ATOM 27 C THR A 4 8.980 8.080 -9.910 1.00 0.00 C ATOM 28 O THR A 4 9.350 6.910 -10.020 1.00 0.00 O ATOM 29 CB THR A 4 10.280 9.060 -11.860 1.00 0.00 C ATOM 30 OG1 THR A 4 11.320 9.990 -12.170 1.00 0.00 O ATOM 31 CG2 THR A 4 9.100 9.300 -12.810 1.00 0.00 C ATOM 0 H THR A 4 11.845 8.717 -9.887 1.00 0.00 H new ATOM 0 HA THR A 4 9.292 10.159 -10.297 1.00 0.00 H new ATOM 0 HB THR A 4 10.622 8.034 -11.994 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.925 10.850 -12.424 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.429 9.164 -13.840 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.303 8.591 -12.587 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.729 10.316 -12.679 1.00 0.00 H new ATOM 34 N LEU A 5 7.830 8.440 -9.350 1.00 0.00 N ATOM 35 CA LEU A 5 6.920 7.490 -8.670 1.00 0.00 C ATOM 36 C LEU A 5 5.550 7.390 -9.370 1.00 0.00 C ATOM 37 O LEU A 5 4.810 8.370 -9.470 1.00 0.00 O ATOM 38 CB LEU A 5 6.720 7.850 -7.190 1.00 0.00 C ATOM 39 CG LEU A 5 7.850 7.370 -6.280 1.00 0.00 C ATOM 40 CD1 LEU A 5 9.050 8.310 -6.320 1.00 0.00 C ATOM 41 CD2 LEU A 5 7.340 7.300 -4.840 1.00 0.00 C ATOM 0 H LEU A 5 7.490 9.402 -9.348 1.00 0.00 H new ATOM 0 HA LEU A 5 7.406 6.516 -8.730 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.627 8.932 -7.098 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.780 7.419 -6.845 1.00 0.00 H new ATOM 0 HG LEU A 5 8.167 6.389 -6.635 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.830 7.932 -5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.433 8.367 -7.339 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.745 9.303 -5.991 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.142 6.958 -4.186 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.010 8.289 -4.522 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.504 6.603 -4.784 1.00 0.00 H new ATOM 43 N CYS A 6 5.200 6.160 -9.720 1.00 0.00 N ATOM 44 CA CYS A 6 4.030 5.840 -10.560 1.00 0.00 C ATOM 45 C CYS A 6 2.990 4.920 -9.900 1.00 0.00 C ATOM 46 O CYS A 6 3.310 4.120 -9.010 1.00 0.00 O ATOM 47 CB CYS A 6 4.510 5.240 -11.880 1.00 0.00 C ATOM 48 SG CYS A 6 5.410 6.420 -12.950 1.00 0.00 S ATOM 0 H CYS A 6 5.724 5.335 -9.428 1.00 0.00 H new ATOM 0 HA CYS A 6 3.506 6.782 -10.723 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.159 4.391 -11.667 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.649 4.854 -12.426 1.00 0.00 H new ATOM 50 N GLY A 7 1.740 5.090 -10.320 1.00 0.00 N ATOM 51 CA GLY A 7 0.580 4.310 -9.850 1.00 0.00 C ATOM 52 C GLY A 7 0.330 4.550 -8.350 1.00 0.00 C ATOM 53 O GLY A 7 0.370 5.680 -7.880 1.00 0.00 O ATOM 0 H GLY A 7 1.490 5.792 -11.016 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.306 4.589 -10.420 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.753 3.249 -10.029 1.00 0.00 H new ATOM 55 N ALA A 8 0.160 3.460 -7.600 1.00 0.00 N ATOM 56 CA ALA A 8 0.150 3.480 -6.120 1.00 0.00 C ATOM 57 C ALA A 8 1.210 4.390 -5.460 1.00 0.00 C ATOM 58 O ALA A 8 0.860 5.210 -4.610 1.00 0.00 O ATOM 59 CB ALA A 8 0.310 2.050 -5.580 1.00 0.00 C ATOM 0 H ALA A 8 0.024 2.530 -7.995 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.815 3.910 -5.852 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.302 2.070 -4.490 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.513 1.432 -5.938 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.255 1.633 -5.929 1.00 0.00 H new ATOM 61 N GLU A 9 2.420 4.420 -6.020 1.00 0.00 N ATOM 62 CA GLU A 9 3.550 5.220 -5.520 1.00 0.00 C ATOM 63 C GLU A 9 3.340 6.740 -5.500 1.00 0.00 C ATOM 64 O GLU A 9 3.900 7.420 -4.650 1.00 0.00 O ATOM 65 CB GLU A 9 4.760 4.890 -6.390 1.00 0.00 C ATOM 66 CG GLU A 9 5.260 3.440 -6.320 1.00 0.00 C ATOM 67 CD GLU A 9 6.430 3.210 -7.290 1.00 0.00 C ATOM 68 OE1 GLU A 9 6.390 3.770 -8.410 1.00 0.00 O ATOM 69 OE2 GLU A 9 7.360 2.480 -6.880 1.00 0.00 O ATOM 0 H GLU A 9 2.652 3.878 -6.853 1.00 0.00 H new ATOM 0 HA GLU A 9 3.681 4.950 -4.472 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.511 5.119 -7.426 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.579 5.551 -6.105 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.577 3.210 -5.303 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.444 2.759 -6.562 1.00 0.00 H new ATOM 71 N LEU A 10 2.410 7.210 -6.340 1.00 0.00 N ATOM 72 CA LEU A 10 1.940 8.610 -6.340 1.00 0.00 C ATOM 73 C LEU A 10 1.420 9.040 -4.960 1.00 0.00 C ATOM 74 O LEU A 10 1.910 10.020 -4.410 1.00 0.00 O ATOM 75 CB LEU A 10 0.810 8.810 -7.370 1.00 0.00 C ATOM 76 CG LEU A 10 1.300 8.730 -8.820 1.00 0.00 C ATOM 77 CD1 LEU A 10 0.130 8.380 -9.740 1.00 0.00 C ATOM 78 CD2 LEU A 10 1.960 10.030 -9.270 1.00 0.00 C ATOM 0 H LEU A 10 1.956 6.630 -7.045 1.00 0.00 H new ATOM 0 HA LEU A 10 2.800 9.225 -6.603 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.042 8.054 -7.210 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.342 9.780 -7.204 1.00 0.00 H new ATOM 0 HG LEU A 10 2.056 7.947 -8.877 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.481 8.324 -10.770 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.288 7.417 -9.446 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.638 9.149 -9.660 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.293 9.930 -10.303 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.242 10.847 -9.197 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.817 10.243 -8.632 1.00 0.00 H new ATOM 80 N VAL A 11 0.640 8.160 -4.330 1.00 0.00 N ATOM 81 CA VAL A 11 0.040 8.390 -2.990 1.00 0.00 C ATOM 82 C VAL A 11 1.130 8.420 -1.910 1.00 0.00 C ATOM 83 O VAL A 11 1.160 9.320 -1.070 1.00 0.00 O ATOM 84 CB VAL A 11 -1.040 7.320 -2.690 1.00 0.00 C ATOM 85 CG1 VAL A 11 -1.730 7.580 -1.340 1.00 0.00 C ATOM 86 CG2 VAL A 11 -2.120 7.270 -3.770 1.00 0.00 C ATOM 0 H VAL A 11 0.397 7.254 -4.730 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.451 9.363 -2.985 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.512 6.367 -2.664 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -2.481 6.811 -1.161 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.988 7.555 -0.542 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -2.210 8.559 -1.359 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.854 6.505 -3.515 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.614 8.239 -3.836 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.664 7.029 -4.730 1.00 0.00 H new ATOM 88 N ASP A 12 2.060 7.470 -1.990 1.00 0.00 N ATOM 89 CA ASP A 12 3.270 7.410 -1.130 1.00 0.00 C ATOM 90 C ASP A 12 4.120 8.700 -1.210 1.00 0.00 C ATOM 91 O ASP A 12 4.440 9.300 -0.200 1.00 0.00 O ATOM 92 CB ASP A 12 4.130 6.200 -1.510 1.00 0.00 C ATOM 93 CG ASP A 12 3.390 4.870 -1.350 1.00 0.00 C ATOM 94 OD1 ASP A 12 2.680 4.510 -2.310 1.00 0.00 O ATOM 95 OD2 ASP A 12 3.560 4.240 -0.290 1.00 0.00 O ATOM 0 H ASP A 12 2.006 6.703 -2.660 1.00 0.00 H new ATOM 0 HA ASP A 12 2.923 7.311 -0.101 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.459 6.305 -2.544 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.026 6.188 -0.890 1.00 0.00 H new ATOM 97 N ALA A 13 4.360 9.150 -2.440 1.00 0.00 N ATOM 98 CA ALA A 13 5.040 10.430 -2.710 1.00 0.00 C ATOM 99 C ALA A 13 4.270 11.660 -2.210 1.00 0.00 C ATOM 100 O ALA A 13 4.870 12.510 -1.560 1.00 0.00 O ATOM 101 CB ALA A 13 5.330 10.550 -4.210 1.00 0.00 C ATOM 0 H ALA A 13 4.091 8.642 -3.283 1.00 0.00 H new ATOM 0 HA ALA A 13 5.972 10.416 -2.144 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.833 11.497 -4.409 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.971 9.726 -4.524 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.393 10.513 -4.766 1.00 0.00 H new ATOM 103 N LEU A 14 2.960 11.710 -2.460 1.00 0.00 N ATOM 104 CA LEU A 14 2.060 12.690 -1.820 1.00 0.00 C ATOM 105 C LEU A 14 2.190 12.780 -0.290 1.00 0.00 C ATOM 106 O LEU A 14 2.450 13.860 0.230 1.00 0.00 O ATOM 107 CB LEU A 14 0.600 12.430 -2.210 1.00 0.00 C ATOM 108 CG LEU A 14 0.310 12.810 -3.670 1.00 0.00 C ATOM 109 CD1 LEU A 14 -0.970 12.120 -4.140 1.00 0.00 C ATOM 110 CD2 LEU A 14 0.200 14.330 -3.850 1.00 0.00 C ATOM 0 H LEU A 14 2.488 11.079 -3.108 1.00 0.00 H new ATOM 0 HA LEU A 14 2.382 13.658 -2.203 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.368 11.376 -2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.056 12.999 -1.552 1.00 0.00 H new ATOM 0 HG LEU A 14 1.147 12.471 -4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.171 12.393 -5.176 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.849 11.039 -4.066 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.804 12.435 -3.513 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.005 14.559 -4.896 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.610 14.712 -3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.137 14.800 -3.553 1.00 0.00 H new ATOM 112 N GLN A 15 2.150 11.630 0.400 1.00 0.00 N ATOM 113 CA GLN A 15 2.450 11.510 1.840 1.00 0.00 C ATOM 114 C GLN A 15 3.800 12.130 2.220 1.00 0.00 C ATOM 115 O GLN A 15 3.840 13.050 3.030 1.00 0.00 O ATOM 116 CB GLN A 15 2.320 10.020 2.130 1.00 0.00 C ATOM 117 CG GLN A 15 2.580 9.640 3.580 1.00 0.00 C ATOM 118 CD GLN A 15 4.070 9.430 3.870 1.00 0.00 C ATOM 119 OE1 GLN A 15 4.720 8.550 3.330 1.00 0.00 O ATOM 120 NE2 GLN A 15 4.670 10.300 4.660 1.00 0.00 N ATOM 0 H GLN A 15 1.904 10.740 -0.033 1.00 0.00 H new ATOM 0 HA GLN A 15 1.763 12.082 2.464 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.317 9.694 1.855 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.017 9.476 1.493 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.192 10.422 4.233 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.034 8.727 3.817 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.128 11.036 5.112 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.676 10.236 4.818 1.00 0.00 H new ATOM 124 N PHE A 16 4.850 11.730 1.510 1.00 0.00 N ATOM 125 CA PHE A 16 6.200 12.320 1.610 1.00 0.00 C ATOM 126 C PHE A 16 6.210 13.860 1.460 1.00 0.00 C ATOM 127 O PHE A 16 6.610 14.560 2.380 1.00 0.00 O ATOM 128 CB PHE A 16 7.100 11.580 0.600 1.00 0.00 C ATOM 129 CG PHE A 16 8.360 12.320 0.140 1.00 0.00 C ATOM 130 CD1 PHE A 16 9.470 12.470 1.010 1.00 0.00 C ATOM 131 CD2 PHE A 16 8.380 12.840 -1.170 1.00 0.00 C ATOM 132 CE1 PHE A 16 10.620 13.140 0.550 1.00 0.00 C ATOM 133 CE2 PHE A 16 9.530 13.510 -1.630 1.00 0.00 C ATOM 134 CZ PHE A 16 10.640 13.660 -0.770 1.00 0.00 C ATOM 0 H PHE A 16 4.795 10.971 0.831 1.00 0.00 H new ATOM 0 HA PHE A 16 6.597 12.178 2.615 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.404 10.632 1.044 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.502 11.343 -0.280 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.434 12.075 2.014 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.521 12.726 -1.815 1.00 0.00 H new ATOM 0 HE1 PHE A 16 11.478 13.257 1.195 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.563 13.907 -2.634 1.00 0.00 H new ATOM 0 HZ PHE A 16 11.519 14.179 -1.123 1.00 0.00 H new ATOM 136 N VAL A 17 5.620 14.340 0.370 1.00 0.00 N ATOM 137 CA VAL A 17 5.500 15.790 0.050 1.00 0.00 C ATOM 138 C VAL A 17 4.770 16.570 1.170 1.00 0.00 C ATOM 139 O VAL A 17 5.270 17.570 1.660 1.00 0.00 O ATOM 140 CB VAL A 17 4.850 15.990 -1.330 1.00 0.00 C ATOM 141 CG1 VAL A 17 4.700 17.470 -1.700 1.00 0.00 C ATOM 142 CG2 VAL A 17 5.680 15.370 -2.460 1.00 0.00 C ATOM 0 H VAL A 17 5.200 13.737 -0.338 1.00 0.00 H new ATOM 0 HA VAL A 17 6.505 16.209 -0.001 1.00 0.00 H new ATOM 0 HB VAL A 17 3.878 15.506 -1.239 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.236 17.554 -2.683 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.074 17.969 -0.960 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.683 17.941 -1.721 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.179 15.538 -3.414 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.667 15.832 -2.482 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.785 14.299 -2.289 1.00 0.00 H new ATOM 144 N CYS A 18 3.650 16.000 1.620 1.00 0.00 N ATOM 145 CA CYS A 18 2.880 16.510 2.770 1.00 0.00 C ATOM 146 C CYS A 18 3.570 16.470 4.140 1.00 0.00 C ATOM 147 O CYS A 18 3.120 17.150 5.070 1.00 0.00 O ATOM 148 CB CYS A 18 1.540 15.780 2.870 1.00 0.00 C ATOM 149 SG CYS A 18 0.190 16.620 1.970 1.00 0.00 S ATOM 0 H CYS A 18 3.244 15.165 1.197 1.00 0.00 H new ATOM 0 HA CYS A 18 2.761 17.570 2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.655 14.769 2.478 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.263 15.685 3.920 1.00 0.00 H new ATOM 151 N GLY A 19 4.560 15.580 4.280 1.00 0.00 N ATOM 152 CA GLY A 19 4.930 14.930 5.560 1.00 0.00 C ATOM 153 C GLY A 19 3.810 13.970 5.990 1.00 0.00 C ATOM 154 O GLY A 19 3.940 12.750 5.970 1.00 0.00 O ATOM 0 H GLY A 19 5.142 15.281 3.497 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.867 14.385 5.446 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.092 15.685 6.330 1.00 0.00 H new ATOM 156 N ASP A 20 2.690 14.620 6.310 1.00 0.00 N ATOM 157 CA ASP A 20 1.380 13.980 6.580 1.00 0.00 C ATOM 158 C ASP A 20 0.140 14.870 6.350 1.00 0.00 C ATOM 159 O ASP A 20 -0.970 14.350 6.300 1.00 0.00 O ATOM 160 CB ASP A 20 1.350 13.380 8.000 1.00 0.00 C ATOM 161 CG ASP A 20 1.670 14.400 9.100 1.00 0.00 C ATOM 162 OD1 ASP A 20 0.710 15.060 9.550 1.00 0.00 O ATOM 163 OD2 ASP A 20 2.860 14.500 9.450 1.00 0.00 O ATOM 0 H ASP A 20 2.657 15.636 6.394 1.00 0.00 H new ATOM 0 HA ASP A 20 1.303 13.193 5.830 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.364 12.954 8.186 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.067 12.561 8.055 1.00 0.00 H new ATOM 165 N ARG A 21 0.340 16.170 6.090 1.00 0.00 N ATOM 166 CA ARG A 21 -0.630 17.220 6.410 1.00 0.00 C ATOM 167 C ARG A 21 -1.610 17.570 5.270 1.00 0.00 C ATOM 168 O ARG A 21 -2.500 16.780 4.960 1.00 0.00 O ATOM 169 CB ARG A 21 0.200 18.400 6.920 1.00 0.00 C ATOM 170 CG ARG A 21 0.690 18.170 8.350 1.00 0.00 C ATOM 171 CD ARG A 21 1.940 19.000 8.670 1.00 0.00 C ATOM 172 NE ARG A 21 3.080 18.530 7.870 1.00 0.00 N ATOM 173 CZ ARG A 21 4.190 17.960 8.330 1.00 0.00 C ATOM 174 NH1 ARG A 21 4.380 17.690 9.610 1.00 0.00 N ATOM 175 NH2 ARG A 21 5.180 17.680 7.490 1.00 0.00 N ATOM 0 H ARG A 21 1.189 16.523 5.647 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.327 16.876 7.174 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.056 18.554 6.262 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.399 19.310 6.882 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.104 18.426 9.051 1.00 0.00 H new ATOM 0 HG3 ARG A 21 0.911 17.112 8.492 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.750 20.053 8.462 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.175 18.923 9.732 1.00 0.00 H new ATOM 0 HE ARG A 21 3.013 18.654 6.860 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.658 17.920 10.292 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.249 17.252 9.915 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.086 17.902 6.499 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.034 17.243 7.836 1.00 0.00 H new ATOM 182 N GLY A 22 -1.330 18.650 4.540 1.00 0.00 N ATOM 183 CA GLY A 22 -2.310 19.320 3.650 1.00 0.00 C ATOM 184 C GLY A 22 -2.330 18.670 2.270 1.00 0.00 C ATOM 185 O GLY A 22 -1.530 19.020 1.410 1.00 0.00 O ATOM 0 H GLY A 22 -0.413 19.097 4.542 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.304 19.269 4.094 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.057 20.376 3.555 1.00 0.00 H new ATOM 187 N PHE A 23 -3.040 17.550 2.190 1.00 0.00 N ATOM 188 CA PHE A 23 -3.320 16.870 0.900 1.00 0.00 C ATOM 189 C PHE A 23 -4.120 17.680 -0.120 1.00 0.00 C ATOM 190 O PHE A 23 -5.060 18.410 0.190 1.00 0.00 O ATOM 191 CB PHE A 23 -4.000 15.510 1.100 1.00 0.00 C ATOM 192 CG PHE A 23 -3.020 14.410 1.500 1.00 0.00 C ATOM 193 CD1 PHE A 23 -2.480 14.350 2.810 1.00 0.00 C ATOM 194 CD2 PHE A 23 -2.570 13.520 0.490 1.00 0.00 C ATOM 195 CE1 PHE A 23 -1.460 13.430 3.100 1.00 0.00 C ATOM 196 CE2 PHE A 23 -1.550 12.590 0.780 1.00 0.00 C ATOM 197 CZ PHE A 23 -0.990 12.560 2.080 1.00 0.00 C ATOM 0 H PHE A 23 -3.441 17.080 3.001 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.324 16.741 0.475 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.768 15.603 1.868 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.505 15.222 0.178 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.852 15.009 3.581 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.007 13.555 -0.497 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.035 13.384 4.092 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.200 11.908 0.019 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.193 11.865 2.300 1.00 0.00 H new ATOM 199 N TYR A 24 -3.770 17.360 -1.360 1.00 0.00 N ATOM 200 CA TYR A 24 -4.340 17.920 -2.610 1.00 0.00 C ATOM 201 C TYR A 24 -3.980 16.950 -3.750 1.00 0.00 C ATOM 202 O TYR A 24 -2.920 16.320 -3.730 1.00 0.00 O ATOM 203 CB TYR A 24 -3.730 19.270 -2.990 1.00 0.00 C ATOM 204 CG TYR A 24 -3.690 20.350 -1.900 1.00 0.00 C ATOM 205 CD1 TYR A 24 -4.800 21.200 -1.700 1.00 0.00 C ATOM 206 CD2 TYR A 24 -2.490 20.510 -1.170 1.00 0.00 C ATOM 207 CE1 TYR A 24 -4.700 22.240 -0.750 1.00 0.00 C ATOM 208 CE2 TYR A 24 -2.390 21.550 -0.220 1.00 0.00 C ATOM 209 CZ TYR A 24 -3.500 22.400 -0.030 1.00 0.00 C ATOM 210 OH TYR A 24 -3.390 23.420 0.870 1.00 0.00 O ATOM 0 H TYR A 24 -3.044 16.668 -1.546 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.411 18.051 -2.456 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.710 19.096 -3.332 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -4.287 19.666 -3.839 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -5.710 21.057 -2.264 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.657 19.843 -1.337 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -5.534 22.905 -0.578 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.483 21.692 0.349 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.487 23.425 1.250 1.00 0.00 H new ATOM 213 N PHE A 25 -4.900 16.810 -4.700 1.00 0.00 N ATOM 214 CA PHE A 25 -4.730 15.880 -5.840 1.00 0.00 C ATOM 215 C PHE A 25 -5.270 16.510 -7.130 1.00 0.00 C ATOM 216 O PHE A 25 -6.450 16.830 -7.250 1.00 0.00 O ATOM 217 CB PHE A 25 -5.470 14.570 -5.530 1.00 0.00 C ATOM 218 CG PHE A 25 -5.090 13.410 -6.470 1.00 0.00 C ATOM 219 CD1 PHE A 25 -5.790 13.230 -7.680 1.00 0.00 C ATOM 220 CD2 PHE A 25 -4.140 12.460 -6.030 1.00 0.00 C ATOM 221 CE1 PHE A 25 -5.560 12.070 -8.460 1.00 0.00 C ATOM 222 CE2 PHE A 25 -3.910 11.300 -6.800 1.00 0.00 C ATOM 223 CZ PHE A 25 -4.620 11.110 -8.000 1.00 0.00 C ATOM 0 H PHE A 25 -5.779 17.327 -4.713 1.00 0.00 H new ATOM 0 HA PHE A 25 -3.670 15.672 -5.986 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.258 14.277 -4.502 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.544 14.744 -5.597 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -6.499 13.974 -8.011 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -3.595 12.621 -5.112 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -6.090 11.918 -9.388 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.193 10.562 -6.470 1.00 0.00 H new ATOM 0 HZ PHE A 25 -4.447 10.217 -8.582 1.00 0.00 H new ATOM 225 N ASN A 26 -4.370 16.660 -8.100 1.00 0.00 N ATOM 226 CA ASN A 26 -4.710 17.230 -9.420 1.00 0.00 C ATOM 227 C ASN A 26 -5.300 16.160 -10.340 1.00 0.00 C ATOM 228 O ASN A 26 -4.600 15.420 -11.030 1.00 0.00 O ATOM 229 CB ASN A 26 -3.450 17.880 -10.010 1.00 0.00 C ATOM 230 CG ASN A 26 -3.770 18.960 -11.050 1.00 0.00 C ATOM 231 OD1 ASN A 26 -4.750 18.900 -11.770 1.00 0.00 O ATOM 232 ND2 ASN A 26 -2.950 19.980 -11.070 1.00 0.00 N ATOM 0 H ASN A 26 -3.390 16.395 -8.003 1.00 0.00 H new ATOM 0 HA ASN A 26 -5.479 17.995 -9.313 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.863 18.321 -9.204 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.831 17.110 -10.471 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.122 20.760 -11.704 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.139 19.995 -10.452 1.00 0.00 H new ATOM 236 N LYS A 27 -6.600 15.960 -10.130 1.00 0.00 N ATOM 237 CA LYS A 27 -7.480 15.050 -10.880 1.00 0.00 C ATOM 238 C LYS A 27 -8.120 15.730 -12.110 1.00 0.00 C ATOM 239 O LYS A 27 -9.290 15.510 -12.440 1.00 0.00 O ATOM 240 CB LYS A 27 -8.570 14.540 -9.920 1.00 0.00 C ATOM 241 CG LYS A 27 -9.410 15.680 -9.330 1.00 0.00 C ATOM 242 CD LYS A 27 -10.870 15.290 -9.100 1.00 0.00 C ATOM 243 CE LYS A 27 -11.760 16.540 -9.060 1.00 0.00 C ATOM 244 NZ LYS A 27 -11.890 17.160 -10.390 1.00 0.00 N ATOM 0 H LYS A 27 -7.101 16.454 -9.391 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.883 14.222 -11.263 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -9.224 13.848 -10.451 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.104 13.979 -9.110 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.971 15.995 -8.384 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.370 16.538 -10.001 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.204 14.624 -9.895 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.963 14.740 -8.163 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -12.748 16.271 -8.686 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -11.340 17.263 -8.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.723 17.783 -10.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.037 17.718 -10.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.002 16.418 -11.110 1.00 0.00 H new ATOM 248 N PRO A 28 -7.280 16.360 -12.940 1.00 0.00 N ATOM 249 CA PRO A 28 -7.390 17.790 -13.260 1.00 0.00 C ATOM 250 C PRO A 28 -8.270 18.630 -12.310 1.00 0.00 C ATOM 251 O PRO A 28 -9.390 18.270 -11.980 1.00 0.00 O ATOM 252 CB PRO A 28 -7.820 17.790 -14.720 1.00 0.00 C ATOM 253 CG PRO A 28 -6.950 16.660 -15.280 1.00 0.00 C ATOM 254 CD PRO A 28 -6.760 15.660 -14.130 1.00 0.00 C ATOM 0 HA PRO A 28 -6.445 18.311 -13.107 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.885 17.587 -14.836 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.622 18.744 -15.208 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.431 16.184 -16.135 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.990 17.042 -15.627 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.305 14.734 -14.315 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.711 15.393 -14.006 1.00 0.00 H new ATOM 255 N THR A 29 -7.580 19.550 -11.640 1.00 0.00 N ATOM 256 CA THR A 29 -8.230 20.510 -10.720 1.00 0.00 C ATOM 257 C THR A 29 -8.180 21.970 -11.200 1.00 0.00 C ATOM 258 O THR A 29 -8.100 22.220 -12.400 1.00 0.00 O ATOM 259 CB THR A 29 -7.670 20.350 -9.290 1.00 0.00 C ATOM 260 OG1 THR A 29 -6.240 20.280 -9.310 1.00 0.00 O ATOM 261 CG2 THR A 29 -8.290 19.160 -8.570 1.00 0.00 C ATOM 0 H THR A 29 -6.568 19.660 -11.710 1.00 0.00 H new ATOM 0 HA THR A 29 -9.291 20.259 -10.710 1.00 0.00 H new ATOM 0 HB THR A 29 -7.949 21.236 -8.720 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.872 21.168 -9.501 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.870 19.082 -7.567 1.00 0.00 H new ATOM 0 HG22 THR A 29 -9.369 19.298 -8.501 1.00 0.00 H new ATOM 0 HG23 THR A 29 -8.076 18.247 -9.125 1.00 0.00 H new ATOM 352 N PRO A 39 -3.100 23.590 -15.310 1.00 0.00 N ATOM 353 CA PRO A 39 -1.850 23.480 -16.090 1.00 0.00 C ATOM 354 C PRO A 39 -1.240 22.070 -16.050 1.00 0.00 C ATOM 355 O PRO A 39 -0.990 21.480 -17.110 1.00 0.00 O ATOM 356 CB PRO A 39 -0.910 24.510 -15.450 1.00 0.00 C ATOM 357 CG PRO A 39 -1.870 25.610 -15.010 1.00 0.00 C ATOM 358 CD PRO A 39 -3.100 24.830 -14.520 1.00 0.00 C ATOM 0 HA PRO A 39 -2.028 23.667 -17.149 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -0.362 24.089 -14.607 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -0.169 24.879 -16.160 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -1.442 26.225 -14.218 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.120 26.279 -15.833 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -3.035 24.619 -13.453 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -4.017 25.398 -14.677 1.00 0.00 H new ATOM 359 N GLN A 40 -1.160 21.480 -14.860 1.00 0.00 N ATOM 360 CA GLN A 40 -0.600 20.130 -14.660 1.00 0.00 C ATOM 361 C GLN A 40 -1.780 19.130 -14.690 1.00 0.00 C ATOM 362 O GLN A 40 -2.330 18.720 -13.680 1.00 0.00 O ATOM 363 CB GLN A 40 0.170 20.160 -13.340 1.00 0.00 C ATOM 364 CG GLN A 40 1.160 19.010 -13.130 1.00 0.00 C ATOM 365 CD GLN A 40 0.650 17.770 -12.380 1.00 0.00 C ATOM 366 OE1 GLN A 40 1.260 16.710 -12.390 1.00 0.00 O ATOM 367 NE2 GLN A 40 -0.480 17.850 -11.710 1.00 0.00 N ATOM 0 H GLN A 40 -1.481 21.920 -13.998 1.00 0.00 H new ATOM 0 HA GLN A 40 0.098 19.815 -15.435 1.00 0.00 H new ATOM 0 HB2 GLN A 40 0.715 21.102 -13.278 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.548 20.153 -12.520 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.517 18.689 -14.109 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.022 19.401 -12.589 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.001 18.727 -11.692 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.835 17.035 -11.209 1.00 0.00 H new ATOM 371 N THR A 41 -2.260 18.930 -15.910 1.00 0.00 N ATOM 372 CA THR A 41 -3.390 18.030 -16.220 1.00 0.00 C ATOM 373 C THR A 41 -3.090 16.560 -15.950 1.00 0.00 C ATOM 374 O THR A 41 -2.710 15.760 -16.820 1.00 0.00 O ATOM 375 CB THR A 41 -3.870 18.150 -17.660 1.00 0.00 C ATOM 376 OG1 THR A 41 -2.770 17.960 -18.560 1.00 0.00 O ATOM 377 CG2 THR A 41 -4.580 19.470 -17.980 1.00 0.00 C ATOM 0 H THR A 41 -1.876 19.392 -16.735 1.00 0.00 H new ATOM 0 HA THR A 41 -4.175 18.365 -15.542 1.00 0.00 H new ATOM 0 HB THR A 41 -4.616 17.367 -17.792 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.290 17.140 -18.321 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.889 19.473 -19.025 1.00 0.00 H new ATOM 0 HG22 THR A 41 -5.457 19.575 -17.342 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.899 20.302 -17.801 1.00 0.00 H new ATOM 380 N GLY A 42 -3.230 16.290 -14.670 1.00 0.00 N ATOM 381 CA GLY A 42 -3.040 14.960 -14.060 1.00 0.00 C ATOM 382 C GLY A 42 -1.730 14.920 -13.260 1.00 0.00 C ATOM 383 O GLY A 42 -0.650 15.050 -13.820 1.00 0.00 O ATOM 0 H GLY A 42 -3.488 17.004 -13.989 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.880 14.730 -13.405 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.023 14.196 -14.837 1.00 0.00 H new ATOM 385 N ILE A 43 -1.910 14.840 -11.940 1.00 0.00 N ATOM 386 CA ILE A 43 -0.910 14.430 -10.930 1.00 0.00 C ATOM 387 C ILE A 43 0.390 13.740 -11.410 1.00 0.00 C ATOM 388 O ILE A 43 1.490 14.060 -10.970 1.00 0.00 O ATOM 389 CB ILE A 43 -1.700 13.670 -9.840 1.00 0.00 C ATOM 390 CG1 ILE A 43 -1.610 14.420 -8.510 1.00 0.00 C ATOM 391 CG2 ILE A 43 -1.490 12.150 -9.720 1.00 0.00 C ATOM 392 CD1 ILE A 43 -0.220 14.410 -7.850 1.00 0.00 C ATOM 0 H ILE A 43 -2.807 15.072 -11.514 1.00 0.00 H new ATOM 0 HA ILE A 43 -0.437 15.330 -10.538 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.731 13.678 -10.194 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.911 15.455 -8.673 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -2.328 13.985 -7.815 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -2.110 11.760 -8.913 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -1.769 11.669 -10.658 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.442 11.943 -9.504 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -0.258 14.967 -6.914 1.00 0.00 H new ATOM 0 HD12 ILE A 43 0.080 13.382 -7.649 1.00 0.00 H new ATOM 0 HD13 ILE A 43 0.504 14.875 -8.519 1.00 0.00 H new ATOM 394 N VAL A 44 0.210 12.790 -12.330 1.00 0.00 N ATOM 395 CA VAL A 44 1.270 12.040 -13.020 1.00 0.00 C ATOM 396 C VAL A 44 2.350 12.860 -13.730 1.00 0.00 C ATOM 397 O VAL A 44 3.530 12.580 -13.570 1.00 0.00 O ATOM 398 CB VAL A 44 0.590 11.040 -13.970 1.00 0.00 C ATOM 399 CG1 VAL A 44 -0.030 9.880 -13.190 1.00 0.00 C ATOM 400 CG2 VAL A 44 -0.430 11.650 -14.950 1.00 0.00 C ATOM 0 H VAL A 44 -0.723 12.507 -12.631 1.00 0.00 H new ATOM 0 HA VAL A 44 1.849 11.539 -12.244 1.00 0.00 H new ATOM 0 HB VAL A 44 1.396 10.669 -14.603 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.505 9.187 -13.885 1.00 0.00 H new ATOM 0 HG12 VAL A 44 0.748 9.359 -12.633 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.777 10.266 -12.496 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.851 10.862 -15.574 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.229 12.134 -14.389 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.067 12.386 -15.582 1.00 0.00 H new ATOM 402 N ASP A 45 1.940 14.010 -14.260 1.00 0.00 N ATOM 403 CA ASP A 45 2.800 14.900 -15.080 1.00 0.00 C ATOM 404 C ASP A 45 4.040 15.340 -14.290 1.00 0.00 C ATOM 405 O ASP A 45 5.140 15.360 -14.830 1.00 0.00 O ATOM 406 CB ASP A 45 2.040 16.150 -15.550 1.00 0.00 C ATOM 407 CG ASP A 45 0.720 15.910 -16.290 1.00 0.00 C ATOM 408 OD1 ASP A 45 0.540 14.810 -16.870 1.00 0.00 O ATOM 409 OD2 ASP A 45 -0.080 16.860 -16.260 1.00 0.00 O ATOM 0 H ASP A 45 0.992 14.366 -14.138 1.00 0.00 H new ATOM 0 HA ASP A 45 3.105 14.325 -15.954 1.00 0.00 H new ATOM 0 HB2 ASP A 45 1.834 16.772 -14.679 1.00 0.00 H new ATOM 0 HB3 ASP A 45 2.698 16.724 -16.203 1.00 0.00 H new ATOM 411 N GLU A 46 3.820 15.720 -13.030 1.00 0.00 N ATOM 412 CA GLU A 46 4.880 15.810 -12.010 1.00 0.00 C ATOM 413 C GLU A 46 5.440 14.440 -11.610 1.00 0.00 C ATOM 414 O GLU A 46 6.270 13.910 -12.320 1.00 0.00 O ATOM 415 CB GLU A 46 4.380 16.650 -10.830 1.00 0.00 C ATOM 416 CG GLU A 46 4.800 18.120 -10.970 1.00 0.00 C ATOM 417 CD GLU A 46 6.220 18.350 -10.440 1.00 0.00 C ATOM 418 OE1 GLU A 46 7.190 18.120 -11.200 1.00 0.00 O ATOM 419 OE2 GLU A 46 6.310 18.710 -9.250 1.00 0.00 O ATOM 0 H GLU A 46 2.897 15.977 -12.681 1.00 0.00 H new ATOM 0 HA GLU A 46 5.740 16.324 -12.439 1.00 0.00 H new ATOM 0 HB2 GLU A 46 3.294 16.585 -10.770 1.00 0.00 H new ATOM 0 HB3 GLU A 46 4.776 16.244 -9.899 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.749 18.416 -12.018 1.00 0.00 H new ATOM 0 HG3 GLU A 46 4.100 18.753 -10.425 1.00 0.00 H new ATOM 421 N CYS A 47 4.760 13.750 -10.700 1.00 0.00 N ATOM 422 CA CYS A 47 5.420 12.680 -9.920 1.00 0.00 C ATOM 423 C CYS A 47 5.790 11.400 -10.700 1.00 0.00 C ATOM 424 O CYS A 47 6.870 10.850 -10.480 1.00 0.00 O ATOM 425 CB CYS A 47 4.600 12.420 -8.660 1.00 0.00 C ATOM 426 SG CYS A 47 5.290 11.130 -7.560 1.00 0.00 S ATOM 0 H CYS A 47 3.775 13.898 -10.479 1.00 0.00 H new ATOM 0 HA CYS A 47 6.409 13.047 -9.645 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.514 13.351 -8.099 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.591 12.129 -8.952 1.00 0.00 H new ATOM 428 N CYS A 48 5.020 11.070 -11.730 1.00 0.00 N ATOM 429 CA CYS A 48 5.250 9.870 -12.570 1.00 0.00 C ATOM 430 C CYS A 48 5.930 10.140 -13.930 1.00 0.00 C ATOM 431 O CYS A 48 6.320 9.200 -14.610 1.00 0.00 O ATOM 432 CB CYS A 48 3.920 9.100 -12.700 1.00 0.00 C ATOM 433 SG CYS A 48 3.950 7.600 -13.740 1.00 0.00 S ATOM 0 H CYS A 48 4.211 11.621 -12.019 1.00 0.00 H new ATOM 0 HA CYS A 48 5.988 9.250 -12.061 1.00 0.00 H new ATOM 0 HB2 CYS A 48 3.590 8.816 -11.701 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.169 9.780 -13.102 1.00 0.00 H new ATOM 435 N PHE A 49 6.060 11.410 -14.330 1.00 0.00 N ATOM 436 CA PHE A 49 6.770 11.790 -15.560 1.00 0.00 C ATOM 437 C PHE A 49 8.010 12.690 -15.380 1.00 0.00 C ATOM 438 O PHE A 49 8.820 12.800 -16.300 1.00 0.00 O ATOM 439 CB PHE A 49 5.730 12.400 -16.510 1.00 0.00 C ATOM 440 CG PHE A 49 4.860 11.320 -17.160 1.00 0.00 C ATOM 441 CD1 PHE A 49 5.380 10.540 -18.220 1.00 0.00 C ATOM 442 CD2 PHE A 49 3.590 11.040 -16.610 1.00 0.00 C ATOM 443 CE1 PHE A 49 4.630 9.460 -18.720 1.00 0.00 C ATOM 444 CE2 PHE A 49 2.840 9.950 -17.100 1.00 0.00 C ATOM 445 CZ PHE A 49 3.370 9.170 -18.150 1.00 0.00 C ATOM 0 H PHE A 49 5.678 12.202 -13.813 1.00 0.00 H new ATOM 0 HA PHE A 49 7.216 10.887 -15.978 1.00 0.00 H new ATOM 0 HB2 PHE A 49 5.097 13.096 -15.959 1.00 0.00 H new ATOM 0 HB3 PHE A 49 6.237 12.975 -17.285 1.00 0.00 H new ATOM 0 HD1 PHE A 49 6.346 10.772 -18.642 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.194 11.658 -15.817 1.00 0.00 H new ATOM 0 HE1 PHE A 49 5.013 8.859 -19.531 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.874 9.716 -16.678 1.00 0.00 H new ATOM 0 HZ PHE A 49 2.800 8.333 -18.526 1.00 0.00 H new ATOM 447 N ARG A 50 8.110 13.370 -14.240 1.00 0.00 N ATOM 448 CA ARG A 50 9.280 14.170 -13.840 1.00 0.00 C ATOM 449 C ARG A 50 9.880 13.600 -12.540 1.00 0.00 C ATOM 450 O ARG A 50 10.580 12.590 -12.590 1.00 0.00 O ATOM 451 CB ARG A 50 8.850 15.640 -13.720 1.00 0.00 C ATOM 452 CG ARG A 50 8.690 16.330 -15.080 1.00 0.00 C ATOM 453 CD ARG A 50 8.190 17.770 -14.920 1.00 0.00 C ATOM 454 NE ARG A 50 6.740 17.770 -14.670 1.00 0.00 N ATOM 455 CZ ARG A 50 5.990 18.820 -14.320 1.00 0.00 C ATOM 456 NH1 ARG A 50 6.500 20.020 -14.070 1.00 0.00 N ATOM 457 NH2 ARG A 50 4.670 18.740 -14.420 1.00 0.00 N ATOM 0 H ARG A 50 7.363 13.384 -13.546 1.00 0.00 H new ATOM 0 HA ARG A 50 10.070 14.120 -14.590 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.906 15.694 -13.178 1.00 0.00 H new ATOM 0 HB3 ARG A 50 9.588 16.182 -13.128 1.00 0.00 H new ATOM 0 HG2 ARG A 50 9.646 16.331 -15.604 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.989 15.766 -15.696 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.710 18.256 -14.095 1.00 0.00 H new ATOM 0 HD3 ARG A 50 8.413 18.344 -15.819 1.00 0.00 H new ATOM 0 HE ARG A 50 6.258 16.877 -14.774 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.506 20.172 -14.142 1.00 0.00 H new ATOM 0 HH12 ARG A 50 5.886 20.790 -13.806 1.00 0.00 H new ATOM 0 HH21 ARG A 50 4.235 17.883 -14.761 1.00 0.00 H new ATOM 0 HH22 ARG A 50 4.089 19.536 -14.155 1.00 0.00 H new ATOM 464 N SER A 51 9.620 14.220 -11.380 1.00 0.00 N ATOM 465 CA SER A 51 9.860 13.600 -10.070 1.00 0.00 C ATOM 466 C SER A 51 8.940 14.110 -8.930 1.00 0.00 C ATOM 467 O SER A 51 7.990 14.850 -9.190 1.00 0.00 O ATOM 468 CB SER A 51 11.320 13.760 -9.630 1.00 0.00 C ATOM 469 OG SER A 51 12.130 12.800 -10.330 1.00 0.00 O ATOM 0 H SER A 51 9.238 15.164 -11.324 1.00 0.00 H new ATOM 0 HA SER A 51 9.619 12.549 -10.230 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.668 14.771 -9.842 1.00 0.00 H new ATOM 0 HB3 SER A 51 11.407 13.612 -8.554 1.00 0.00 H new ATOM 0 HG SER A 51 12.689 12.314 -9.688 1.00 0.00 H new ATOM 472 N CYS A 52 9.240 13.760 -7.670 1.00 0.00 N ATOM 473 CA CYS A 52 8.290 13.850 -6.540 1.00 0.00 C ATOM 474 C CYS A 52 9.030 14.430 -5.330 1.00 0.00 C ATOM 475 O CYS A 52 9.900 13.790 -4.740 1.00 0.00 O ATOM 476 CB CYS A 52 7.770 12.450 -6.180 1.00 0.00 C ATOM 477 SG CYS A 52 7.320 11.390 -7.590 1.00 0.00 S ATOM 0 H CYS A 52 10.156 13.403 -7.400 1.00 0.00 H new ATOM 0 HA CYS A 52 7.449 14.485 -6.818 1.00 0.00 H new ATOM 0 HB2 CYS A 52 8.533 11.939 -5.593 1.00 0.00 H new ATOM 0 HB3 CYS A 52 6.896 12.561 -5.538 1.00 0.00 H new ATOM 479 N ASP A 53 8.860 15.730 -5.130 1.00 0.00 N ATOM 480 CA ASP A 53 9.530 16.450 -4.030 1.00 0.00 C ATOM 481 C ASP A 53 8.610 17.500 -3.400 1.00 0.00 C ATOM 482 O ASP A 53 7.750 18.060 -4.080 1.00 0.00 O ATOM 483 CB ASP A 53 10.840 17.120 -4.470 1.00 0.00 C ATOM 484 CG ASP A 53 11.800 16.200 -5.240 1.00 0.00 C ATOM 485 OD1 ASP A 53 11.600 16.040 -6.460 1.00 0.00 O ATOM 486 OD2 ASP A 53 12.800 15.760 -4.610 1.00 0.00 O ATOM 0 H ASP A 53 8.264 16.318 -5.712 1.00 0.00 H new ATOM 0 HA ASP A 53 9.772 15.691 -3.286 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.601 17.980 -5.096 1.00 0.00 H new ATOM 0 HB3 ASP A 53 11.353 17.501 -3.587 1.00 0.00 H new ATOM 488 N LEU A 54 9.030 17.920 -2.210 1.00 0.00 N ATOM 489 CA LEU A 54 8.270 18.800 -1.290 1.00 0.00 C ATOM 490 C LEU A 54 7.960 20.140 -1.990 1.00 0.00 C ATOM 491 O LEU A 54 6.890 20.300 -2.590 1.00 0.00 O ATOM 492 CB LEU A 54 9.050 19.070 0.010 1.00 0.00 C ATOM 493 CG LEU A 54 9.810 17.860 0.560 1.00 0.00 C ATOM 494 CD1 LEU A 54 10.850 18.320 1.590 1.00 0.00 C ATOM 495 CD2 LEU A 54 8.890 16.820 1.180 1.00 0.00 C ATOM 0 H LEU A 54 9.940 17.654 -1.834 1.00 0.00 H new ATOM 0 HA LEU A 54 7.343 18.290 -1.029 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.760 19.878 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.353 19.421 0.771 1.00 0.00 H new ATOM 0 HG LEU A 54 10.307 17.383 -0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 54 11.387 17.454 1.977 1.00 0.00 H new ATOM 0 HD12 LEU A 54 11.556 19.002 1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 54 10.348 18.832 2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 54 9.484 15.985 1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 54 8.337 17.269 2.005 1.00 0.00 H new ATOM 0 HD23 LEU A 54 8.189 16.459 0.427 1.00 0.00 H new ATOM 497 N ARG A 55 9.030 20.900 -2.210 1.00 0.00 N ATOM 498 CA ARG A 55 9.010 22.180 -2.950 1.00 0.00 C ATOM 499 C ARG A 55 9.410 21.950 -4.410 1.00 0.00 C ATOM 500 O ARG A 55 10.570 22.060 -4.800 1.00 0.00 O ATOM 501 CB ARG A 55 9.890 23.220 -2.230 1.00 0.00 C ATOM 502 CG ARG A 55 9.270 23.590 -0.880 1.00 0.00 C ATOM 503 CD ARG A 55 10.090 24.650 -0.150 1.00 0.00 C ATOM 504 NE ARG A 55 9.430 24.920 1.140 1.00 0.00 N ATOM 505 CZ ARG A 55 9.570 26.010 1.900 1.00 0.00 C ATOM 506 NH1 ARG A 55 10.360 27.020 1.560 1.00 0.00 N ATOM 507 NH2 ARG A 55 8.890 26.110 3.040 1.00 0.00 N ATOM 0 H ARG A 55 9.960 20.647 -1.876 1.00 0.00 H new ATOM 0 HA ARG A 55 7.999 22.587 -2.967 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.892 22.819 -2.081 1.00 0.00 H new ATOM 0 HB3 ARG A 55 9.992 24.112 -2.848 1.00 0.00 H new ATOM 0 HG2 ARG A 55 8.256 23.958 -1.035 1.00 0.00 H new ATOM 0 HG3 ARG A 55 9.194 22.698 -0.258 1.00 0.00 H new ATOM 0 HD2 ARG A 55 11.111 24.301 0.009 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.153 25.561 -0.745 1.00 0.00 H new ATOM 0 HE ARG A 55 8.800 24.198 1.490 1.00 0.00 H new ATOM 0 HH11 ARG A 55 10.889 26.983 0.689 1.00 0.00 H new ATOM 0 HH12 ARG A 55 10.438 27.834 2.170 1.00 0.00 H new ATOM 0 HH21 ARG A 55 8.266 25.357 3.329 1.00 0.00 H new ATOM 0 HH22 ARG A 55 8.993 26.940 3.624 1.00 0.00 H new ATOM 514 N ARG A 56 8.520 21.130 -4.970 1.00 0.00 N ATOM 515 CA ARG A 56 8.390 20.830 -6.410 1.00 0.00 C ATOM 516 C ARG A 56 6.890 20.660 -6.720 1.00 0.00 C ATOM 517 O ARG A 56 6.340 21.340 -7.590 1.00 0.00 O ATOM 518 CB ARG A 56 9.160 19.550 -6.750 1.00 0.00 C ATOM 519 CG ARG A 56 9.280 19.300 -8.250 1.00 0.00 C ATOM 520 CD ARG A 56 9.760 17.870 -8.520 1.00 0.00 C ATOM 521 NE ARG A 56 9.890 17.680 -9.980 1.00 0.00 N ATOM 522 CZ ARG A 56 10.990 17.290 -10.630 1.00 0.00 C ATOM 523 NH1 ARG A 56 12.120 16.980 -10.000 1.00 0.00 N ATOM 524 NH2 ARG A 56 11.020 17.360 -11.950 1.00 0.00 N ATOM 0 H ARG A 56 7.832 20.628 -4.409 1.00 0.00 H new ATOM 0 HA ARG A 56 8.807 21.638 -7.011 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.159 19.609 -6.317 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.661 18.700 -6.285 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.315 19.462 -8.730 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.978 20.013 -8.689 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.717 17.694 -8.030 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.053 17.150 -8.107 1.00 0.00 H new ATOM 0 HE ARG A 56 9.061 17.864 -10.545 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.169 17.036 -8.983 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.938 16.686 -10.534 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.209 17.709 -12.461 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.854 17.065 -12.458 1.00 0.00 H new ATOM 531 N LEU A 57 6.250 19.770 -5.960 1.00 0.00 N ATOM 532 CA LEU A 57 4.790 19.610 -5.930 1.00 0.00 C ATOM 533 C LEU A 57 4.060 20.790 -5.270 1.00 0.00 C ATOM 534 O LEU A 57 3.590 21.670 -6.000 1.00 0.00 O ATOM 535 CB LEU A 57 4.430 18.250 -5.310 1.00 0.00 C ATOM 536 CG LEU A 57 4.480 17.110 -6.340 1.00 0.00 C ATOM 537 CD1 LEU A 57 5.890 16.760 -6.830 1.00 0.00 C ATOM 538 CD2 LEU A 57 3.820 15.850 -5.760 1.00 0.00 C ATOM 0 H LEU A 57 6.738 19.127 -5.336 1.00 0.00 H new ATOM 0 HA LEU A 57 4.430 19.620 -6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 57 5.119 18.031 -4.494 1.00 0.00 H new ATOM 0 HB3 LEU A 57 3.431 18.303 -4.878 1.00 0.00 H new ATOM 0 HG LEU A 57 3.934 17.476 -7.209 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.832 15.947 -7.553 1.00 0.00 H new ATOM 0 HD12 LEU A 57 6.339 17.634 -7.302 1.00 0.00 H new ATOM 0 HD13 LEU A 57 6.503 16.450 -5.984 1.00 0.00 H new ATOM 0 HD21 LEU A 57 3.860 15.047 -6.496 1.00 0.00 H new ATOM 0 HD22 LEU A 57 4.351 15.543 -4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.780 16.065 -5.513 1.00 0.00 H new ATOM 540 N GLU A 58 4.000 20.830 -3.930 1.00 0.00 N ATOM 541 CA GLU A 58 3.310 21.830 -3.090 1.00 0.00 C ATOM 542 C GLU A 58 1.790 21.960 -3.310 1.00 0.00 C ATOM 543 O GLU A 58 0.990 21.560 -2.470 1.00 0.00 O ATOM 544 CB GLU A 58 3.990 23.200 -3.100 1.00 0.00 C ATOM 545 CG GLU A 58 5.300 23.180 -2.330 1.00 0.00 C ATOM 546 CD GLU A 58 6.000 24.550 -2.360 1.00 0.00 C ATOM 547 OE1 GLU A 58 6.760 24.770 -3.330 1.00 0.00 O ATOM 548 OE2 GLU A 58 5.800 25.320 -1.400 1.00 0.00 O ATOM 0 H GLU A 58 4.462 20.119 -3.364 1.00 0.00 H new ATOM 0 HA GLU A 58 3.414 21.408 -2.090 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.177 23.507 -4.129 1.00 0.00 H new ATOM 0 HB3 GLU A 58 3.322 23.942 -2.663 1.00 0.00 H new ATOM 0 HG2 GLU A 58 5.110 22.891 -1.296 1.00 0.00 H new ATOM 0 HG3 GLU A 58 5.961 22.425 -2.756 1.00 0.00 H new ATOM 550 N MET A 59 1.460 22.320 -4.540 1.00 0.00 N ATOM 551 CA MET A 59 0.090 22.340 -5.090 1.00 0.00 C ATOM 552 C MET A 59 -0.590 20.970 -4.970 1.00 0.00 C ATOM 553 O MET A 59 -1.760 20.890 -4.620 1.00 0.00 O ATOM 554 CB MET A 59 0.210 22.720 -6.570 1.00 0.00 C ATOM 555 CG MET A 59 0.500 24.210 -6.790 1.00 0.00 C ATOM 556 SD MET A 59 0.670 24.620 -8.570 1.00 0.00 S ATOM 557 CE MET A 59 2.280 23.930 -8.920 1.00 0.00 C ATOM 0 H MET A 59 2.159 22.621 -5.220 1.00 0.00 H new ATOM 0 HA MET A 59 -0.519 23.052 -4.533 1.00 0.00 H new ATOM 0 HB2 MET A 59 1.005 22.131 -7.026 1.00 0.00 H new ATOM 0 HB3 MET A 59 -0.716 22.457 -7.082 1.00 0.00 H new ATOM 0 HG2 MET A 59 -0.304 24.804 -6.356 1.00 0.00 H new ATOM 0 HG3 MET A 59 1.416 24.483 -6.266 1.00 0.00 H new ATOM 0 HE1 MET A 59 2.551 24.145 -9.953 1.00 0.00 H new ATOM 0 HE2 MET A 59 3.019 24.372 -8.251 1.00 0.00 H new ATOM 0 HE3 MET A 59 2.254 22.851 -8.769 1.00 0.00 H new ATOM 559 N TYR A 60 0.190 19.920 -5.180 1.00 0.00 N ATOM 560 CA TYR A 60 -0.240 18.520 -4.970 1.00 0.00 C ATOM 561 C TYR A 60 0.510 17.940 -3.760 1.00 0.00 C ATOM 562 O TYR A 60 1.580 17.340 -3.910 1.00 0.00 O ATOM 563 CB TYR A 60 -0.010 17.650 -6.220 1.00 0.00 C ATOM 564 CG TYR A 60 0.290 18.390 -7.530 1.00 0.00 C ATOM 565 CD1 TYR A 60 -0.730 19.140 -8.140 1.00 0.00 C ATOM 566 CD2 TYR A 60 1.630 18.500 -7.950 1.00 0.00 C ATOM 567 CE1 TYR A 60 -0.400 20.070 -9.140 1.00 0.00 C ATOM 568 CE2 TYR A 60 1.970 19.430 -8.950 1.00 0.00 C ATOM 569 CZ TYR A 60 0.950 20.210 -9.520 1.00 0.00 C ATOM 570 OH TYR A 60 1.280 21.180 -10.420 1.00 0.00 O ATOM 0 H TYR A 60 1.153 20.003 -5.505 1.00 0.00 H new ATOM 0 HA TYR A 60 -1.313 18.515 -4.778 1.00 0.00 H new ATOM 0 HB2 TYR A 60 0.819 16.972 -6.015 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -0.896 17.033 -6.373 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -1.759 19.003 -7.842 1.00 0.00 H new ATOM 0 HD2 TYR A 60 2.391 17.875 -7.508 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -1.168 20.667 -9.609 1.00 0.00 H new ATOM 0 HE2 TYR A 60 2.995 19.542 -9.273 1.00 0.00 H new ATOM 0 HH TYR A 60 0.525 21.334 -11.026 1.00 0.00 H new ATOM 573 N CYS A 61 0.190 18.580 -2.640 1.00 0.00 N ATOM 574 CA CYS A 61 0.460 18.210 -1.240 1.00 0.00 C ATOM 575 C CYS A 61 1.470 19.180 -0.630 1.00 0.00 C ATOM 576 O CYS A 61 2.520 19.480 -1.190 1.00 0.00 O ATOM 577 CB CYS A 61 1.010 16.810 -1.000 1.00 0.00 C ATOM 578 SG CYS A 61 0.080 15.730 0.140 1.00 0.00 S ATOM 0 H CYS A 61 -0.318 19.463 -2.687 1.00 0.00 H new ATOM 0 HA CYS A 61 -0.526 18.249 -0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.078 16.305 -1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 61 2.026 16.908 -0.619 1.00 0.00 H new ATOM 580 N ALA A 62 1.250 19.310 0.650 1.00 0.00 N ATOM 581 CA ALA A 62 1.820 20.380 1.490 1.00 0.00 C ATOM 582 C ALA A 62 2.000 19.970 2.960 1.00 0.00 C ATOM 583 O ALA A 62 1.220 19.160 3.480 1.00 0.00 O ATOM 584 CB ALA A 62 0.890 21.600 1.420 1.00 0.00 C ATOM 0 H ALA A 62 0.655 18.666 1.172 1.00 0.00 H new ATOM 0 HA ALA A 62 2.814 20.605 1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 62 1.296 22.403 2.036 1.00 0.00 H new ATOM 0 HB2 ALA A 62 0.812 21.939 0.387 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -0.099 21.325 1.787 1.00 0.00 H new ATOM 586 N PRO A 63 3.010 20.530 3.630 1.00 0.00 N ATOM 587 CA PRO A 63 3.000 20.680 5.100 1.00 0.00 C ATOM 588 C PRO A 63 1.880 21.640 5.530 1.00 0.00 C ATOM 589 O PRO A 63 0.760 21.520 5.020 1.00 0.00 O ATOM 590 CB PRO A 63 4.430 21.120 5.450 1.00 0.00 C ATOM 591 CG PRO A 63 4.950 21.760 4.160 1.00 0.00 C ATOM 592 CD PRO A 63 4.320 20.910 3.060 1.00 0.00 C ATOM 0 HA PRO A 63 2.765 19.768 5.649 1.00 0.00 H new ATOM 0 HB2 PRO A 63 4.438 21.829 6.278 1.00 0.00 H new ATOM 0 HB3 PRO A 63 5.046 20.272 5.751 1.00 0.00 H new ATOM 0 HG2 PRO A 63 4.650 22.805 4.081 1.00 0.00 H new ATOM 0 HG3 PRO A 63 6.039 21.737 4.111 1.00 0.00 H new ATOM 0 HD2 PRO A 63 4.207 21.472 2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 63 4.928 20.035 2.831 1.00 0.00 H new ATOM 593 N LEU A 64 2.130 22.560 6.460 1.00 0.00 N ATOM 594 CA LEU A 64 1.140 23.600 6.830 1.00 0.00 C ATOM 595 C LEU A 64 1.100 24.760 5.810 1.00 0.00 C ATOM 596 O LEU A 64 1.500 25.890 6.080 1.00 0.00 O ATOM 597 CB LEU A 64 1.420 24.090 8.260 1.00 0.00 C ATOM 598 CG LEU A 64 1.220 22.980 9.300 1.00 0.00 C ATOM 599 CD1 LEU A 64 1.820 23.400 10.640 1.00 0.00 C ATOM 600 CD2 LEU A 64 -0.260 22.600 9.470 1.00 0.00 C ATOM 0 H LEU A 64 3.007 22.616 6.978 1.00 0.00 H new ATOM 0 HA LEU A 64 0.145 23.156 6.805 1.00 0.00 H new ATOM 0 HB2 LEU A 64 2.442 24.463 8.321 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.761 24.926 8.492 1.00 0.00 H new ATOM 0 HG LEU A 64 1.738 22.094 8.934 1.00 0.00 H new ATOM 0 HD11 LEU A 64 1.672 22.604 11.370 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.887 23.587 10.518 1.00 0.00 H new ATOM 0 HD13 LEU A 64 1.330 24.309 10.989 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.350 21.811 10.216 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.825 23.473 9.796 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.656 22.246 8.518 1.00 0.00 H new ATOM 602 N LYS A 65 0.680 24.400 4.600 1.00 0.00 N ATOM 603 CA LYS A 65 0.600 25.310 3.440 1.00 0.00 C ATOM 604 C LYS A 65 -0.750 25.200 2.710 1.00 0.00 C ATOM 605 O LYS A 65 -1.170 24.100 2.350 1.00 0.00 O ATOM 606 CB LYS A 65 1.730 25.000 2.450 1.00 0.00 C ATOM 607 CG LYS A 65 3.110 25.450 2.950 1.00 0.00 C ATOM 608 CD LYS A 65 4.200 25.080 1.940 1.00 0.00 C ATOM 609 CE LYS A 65 5.550 25.620 2.410 1.00 0.00 C ATOM 610 NZ LYS A 65 6.600 25.250 1.440 1.00 0.00 N ATOM 0 H LYS A 65 0.378 23.450 4.385 1.00 0.00 H new ATOM 0 HA LYS A 65 0.699 26.326 3.822 1.00 0.00 H new ATOM 0 HB2 LYS A 65 1.752 23.927 2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 65 1.517 25.490 1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 65 3.109 26.528 3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 65 3.324 24.982 3.911 1.00 0.00 H new ATOM 0 HD2 LYS A 65 4.251 23.997 1.827 1.00 0.00 H new ATOM 0 HD3 LYS A 65 3.955 25.491 0.961 1.00 0.00 H new ATOM 0 HE2 LYS A 65 5.503 26.704 2.513 1.00 0.00 H new ATOM 0 HE3 LYS A 65 5.791 25.216 3.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 7.197 24.500 1.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 6.158 24.906 0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 7.186 26.083 1.228 1.00 0.00 H new ATOM 614 N PRO A 66 -1.450 26.340 2.560 1.00 0.00 N ATOM 615 CA PRO A 66 -2.500 26.500 1.540 1.00 0.00 C ATOM 616 C PRO A 66 -1.860 26.580 0.150 1.00 0.00 C ATOM 617 O PRO A 66 -1.140 27.520 -0.180 1.00 0.00 O ATOM 618 CB PRO A 66 -3.210 27.800 1.880 1.00 0.00 C ATOM 619 CG PRO A 66 -2.920 27.990 3.370 1.00 0.00 C ATOM 620 CD PRO A 66 -1.510 27.430 3.550 1.00 0.00 C ATOM 0 HA PRO A 66 -3.196 25.661 1.530 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -2.828 28.632 1.288 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.280 27.735 1.685 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -2.971 29.041 3.655 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -3.643 27.457 3.988 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -0.749 28.187 3.361 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -1.349 27.062 4.563 1.00 0.00 H new ATOM 621 N ALA A 67 -2.010 25.480 -0.580 1.00 0.00 N ATOM 622 CA ALA A 67 -1.370 25.270 -1.900 1.00 0.00 C ATOM 623 C ALA A 67 -2.280 24.460 -2.840 1.00 0.00 C ATOM 624 O ALA A 67 -2.330 23.230 -2.820 1.00 0.00 O ATOM 625 CB ALA A 67 -0.010 24.590 -1.700 1.00 0.00 C ATOM 0 H ALA A 67 -2.584 24.692 -0.280 1.00 0.00 H new ATOM 0 HA ALA A 67 -1.211 26.236 -2.379 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.465 24.434 -2.669 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.626 25.224 -1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -0.153 23.629 -1.207 1.00 0.00 H new ATOM 627 N LYS A 68 -3.030 25.200 -3.650 1.00 0.00 N ATOM 628 CA LYS A 68 -4.160 24.660 -4.430 1.00 0.00 C ATOM 629 C LYS A 68 -3.670 24.100 -5.780 1.00 0.00 C ATOM 630 O LYS A 68 -2.920 24.760 -6.490 1.00 0.00 O ATOM 631 CB LYS A 68 -5.170 25.800 -4.600 1.00 0.00 C ATOM 632 CG LYS A 68 -6.590 25.330 -4.910 1.00 0.00 C ATOM 633 CD LYS A 68 -7.560 26.450 -4.540 1.00 0.00 C ATOM 634 CE LYS A 68 -9.030 26.080 -4.770 1.00 0.00 C ATOM 635 NZ LYS A 68 -9.350 26.130 -6.210 1.00 0.00 N ATOM 0 H LYS A 68 -2.877 26.199 -3.791 1.00 0.00 H new ATOM 0 HA LYS A 68 -4.636 23.824 -3.917 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -5.187 26.396 -3.688 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -4.832 26.455 -5.403 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -6.685 25.080 -5.967 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -6.822 24.426 -4.347 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -7.418 26.712 -3.492 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -7.320 27.337 -5.126 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -9.226 25.081 -4.381 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -9.675 26.767 -4.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -10.349 25.877 -6.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -9.181 27.091 -6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -8.746 25.457 -6.723 1.00 0.00 H new ATOM 639 N SER A 69 -4.100 22.880 -6.070 1.00 0.00 N ATOM 640 CA SER A 69 -3.590 22.080 -7.200 1.00 0.00 C ATOM 641 C SER A 69 -3.950 22.610 -8.600 1.00 0.00 C ATOM 642 O SER A 69 -5.110 22.640 -9.010 1.00 0.00 O ATOM 643 CB SER A 69 -3.950 20.600 -7.020 1.00 0.00 C ATOM 644 OG SER A 69 -5.350 20.400 -6.830 1.00 0.00 O ATOM 0 H SER A 69 -4.820 22.403 -5.528 1.00 0.00 H new ATOM 0 HA SER A 69 -2.506 22.185 -7.165 1.00 0.00 H new ATOM 0 HB2 SER A 69 -3.621 20.040 -7.895 1.00 0.00 H new ATOM 0 HB3 SER A 69 -3.409 20.199 -6.163 1.00 0.00 H new ATOM 0 HG SER A 69 -5.739 20.014 -7.643 1.00 0.00 H new ATOM 647 N ALA A 70 -2.890 23.030 -9.270 1.00 0.00 N ATOM 648 CA ALA A 70 -2.910 23.550 -10.650 1.00 0.00 C ATOM 649 C ALA A 70 -1.930 22.730 -11.500 1.00 0.00 C ATOM 650 O ALA A 70 -0.860 22.360 -10.970 1.00 0.00 O ATOM 651 CB ALA A 70 -2.460 25.020 -10.630 1.00 0.00 C ATOM 652 OXT ALA A 70 -2.350 22.280 -12.580 1.00 0.00 O ATOM 0 H ALA A 70 -1.954 23.023 -8.865 1.00 0.00 H new ATOM 0 HA ALA A 70 -3.913 23.476 -11.069 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -2.470 25.417 -11.645 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -3.140 25.600 -10.006 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -1.450 25.086 -10.225 1.00 0.00 H new