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 24 TYR OH : rot -18:sc= 2.18 USER MOD Set 1.2: A 26 ASN : amide:sc= -0.212 K(o=2,f=-3.7!) USER MOD Single : A 4 THR OG1 : rot 59:sc= 0.326 USER MOD Single : A 15 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.2) USER MOD Single : A 27 LYS NZ :NH3+ -143:sc= 0.785 (180deg=0.733) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -3.28! C(o=-3.3!,f=-9.1!) USER MOD Single : A 41 THR OG1 : rot 120:sc=-0.00351 USER MOD Single : A 51 SER OG : rot -121:sc= 1.1 USER MOD Single : A 59 MET CE :methyl -167:sc= 0 (180deg=-0.226) USER MOD Single : A 60 TYR OH : rot -118:sc= 1.23 USER MOD Single : A 65 LYS NZ :NH3+ 141:sc= 0.74 (180deg=0.122) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= -3.43! (180deg=-3.43!) USER MOD Single : A 69 SER OG : rot 83:sc= 0.00584 USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 3 10.960 13.840 -11.300 1.00 0.00 N ATOM 16 CA GLU A 3 11.220 12.790 -10.310 1.00 0.00 C ATOM 17 C GLU A 3 10.060 11.780 -10.280 1.00 0.00 C ATOM 18 O GLU A 3 9.000 11.970 -9.670 1.00 0.00 O ATOM 19 CB GLU A 3 11.530 13.400 -8.930 1.00 0.00 C ATOM 20 CG GLU A 3 10.590 14.520 -8.470 1.00 0.00 C ATOM 21 CD GLU A 3 11.330 15.480 -7.540 1.00 0.00 C ATOM 22 OE1 GLU A 3 11.610 15.080 -6.390 1.00 0.00 O ATOM 23 OE2 GLU A 3 11.680 16.590 -8.020 1.00 0.00 O ATOM 0 HA GLU A 3 12.111 12.234 -10.603 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.505 12.603 -8.187 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.548 13.789 -8.946 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.208 15.062 -9.335 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.729 14.094 -7.955 1.00 0.00 H new ATOM 25 N THR A 4 10.280 10.760 -11.090 1.00 0.00 N ATOM 26 CA THR A 4 9.260 9.780 -11.540 1.00 0.00 C ATOM 27 C THR A 4 8.880 8.740 -10.470 1.00 0.00 C ATOM 28 O THR A 4 9.250 7.560 -10.550 1.00 0.00 O ATOM 29 CB THR A 4 9.760 9.080 -12.820 1.00 0.00 C ATOM 30 OG1 THR A 4 11.010 8.460 -12.520 1.00 0.00 O ATOM 31 CG2 THR A 4 9.880 10.040 -14.010 1.00 0.00 C ATOM 0 H THR A 4 11.204 10.568 -11.477 1.00 0.00 H new ATOM 0 HA THR A 4 8.347 10.340 -11.741 1.00 0.00 H new ATOM 0 HB THR A 4 9.029 8.331 -13.127 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.889 7.816 -11.791 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.236 9.494 -14.884 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.904 10.475 -14.227 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.585 10.835 -13.767 1.00 0.00 H new ATOM 34 N LEU A 5 8.160 9.200 -9.460 1.00 0.00 N ATOM 35 CA LEU A 5 7.520 8.300 -8.470 1.00 0.00 C ATOM 36 C LEU A 5 6.180 7.790 -9.010 1.00 0.00 C ATOM 37 O LEU A 5 5.260 8.560 -9.260 1.00 0.00 O ATOM 38 CB LEU A 5 7.350 8.940 -7.090 1.00 0.00 C ATOM 39 CG LEU A 5 8.680 9.140 -6.360 1.00 0.00 C ATOM 40 CD1 LEU A 5 9.320 10.490 -6.710 1.00 0.00 C ATOM 41 CD2 LEU A 5 8.430 9.110 -4.850 1.00 0.00 C ATOM 0 H LEU A 5 7.994 10.192 -9.290 1.00 0.00 H new ATOM 0 HA LEU A 5 8.195 7.457 -8.326 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.853 9.904 -7.201 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.698 8.313 -6.482 1.00 0.00 H new ATOM 0 HG LEU A 5 9.354 8.341 -6.668 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.262 10.596 -6.173 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.507 10.537 -7.783 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.646 11.297 -6.423 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.373 9.252 -4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.739 9.909 -4.580 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.999 8.148 -4.572 1.00 0.00 H new ATOM 43 N CYS A 6 6.160 6.500 -9.320 1.00 0.00 N ATOM 44 CA CYS A 6 5.060 5.880 -10.070 1.00 0.00 C ATOM 45 C CYS A 6 4.330 4.760 -9.310 1.00 0.00 C ATOM 46 O CYS A 6 4.890 4.120 -8.420 1.00 0.00 O ATOM 47 CB CYS A 6 5.600 5.370 -11.410 1.00 0.00 C ATOM 48 SG CYS A 6 6.250 6.710 -12.480 1.00 0.00 S ATOM 0 H CYS A 6 6.902 5.849 -9.062 1.00 0.00 H new ATOM 0 HA CYS A 6 4.305 6.650 -10.227 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.393 4.645 -11.223 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.805 4.844 -11.939 1.00 0.00 H new ATOM 50 N GLY A 7 3.030 4.640 -9.610 1.00 0.00 N ATOM 51 CA GLY A 7 2.120 3.650 -9.010 1.00 0.00 C ATOM 52 C GLY A 7 1.960 3.870 -7.500 1.00 0.00 C ATOM 53 O GLY A 7 1.710 4.980 -7.050 1.00 0.00 O ATOM 0 H GLY A 7 2.569 5.242 -10.292 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.145 3.713 -9.492 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.502 2.646 -9.193 1.00 0.00 H new ATOM 55 N ALA A 8 2.220 2.810 -6.730 1.00 0.00 N ATOM 56 CA ALA A 8 2.400 2.900 -5.260 1.00 0.00 C ATOM 57 C ALA A 8 3.250 4.090 -4.790 1.00 0.00 C ATOM 58 O ALA A 8 2.790 4.880 -3.970 1.00 0.00 O ATOM 59 CB ALA A 8 2.980 1.590 -4.730 1.00 0.00 C ATOM 0 H ALA A 8 2.313 1.863 -7.097 1.00 0.00 H new ATOM 0 HA ALA A 8 1.407 3.076 -4.847 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.111 1.660 -3.650 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.299 0.771 -4.960 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.945 1.403 -5.201 1.00 0.00 H new ATOM 61 N GLU A 9 4.390 4.320 -5.450 1.00 0.00 N ATOM 62 CA GLU A 9 5.260 5.470 -5.170 1.00 0.00 C ATOM 63 C GLU A 9 4.710 6.870 -5.430 1.00 0.00 C ATOM 64 O GLU A 9 5.030 7.780 -4.670 1.00 0.00 O ATOM 65 CB GLU A 9 6.600 5.220 -5.860 1.00 0.00 C ATOM 66 CG GLU A 9 7.540 4.410 -4.970 1.00 0.00 C ATOM 67 CD GLU A 9 8.140 5.260 -3.840 1.00 0.00 C ATOM 68 OE1 GLU A 9 9.170 5.900 -4.100 1.00 0.00 O ATOM 69 OE2 GLU A 9 7.540 5.250 -2.740 1.00 0.00 O ATOM 0 H GLU A 9 4.737 3.714 -6.194 1.00 0.00 H new ATOM 0 HA GLU A 9 5.361 5.509 -4.085 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.435 4.688 -6.797 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.065 6.173 -6.112 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.997 3.568 -4.541 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.344 3.994 -5.577 1.00 0.00 H new ATOM 71 N LEU A 10 3.730 6.960 -6.310 1.00 0.00 N ATOM 72 CA LEU A 10 3.000 8.220 -6.560 1.00 0.00 C ATOM 73 C LEU A 10 2.030 8.560 -5.410 1.00 0.00 C ATOM 74 O LEU A 10 2.040 9.670 -4.890 1.00 0.00 O ATOM 75 CB LEU A 10 2.380 8.250 -7.970 1.00 0.00 C ATOM 76 CG LEU A 10 0.900 7.880 -8.140 1.00 0.00 C ATOM 77 CD1 LEU A 10 0.010 9.120 -7.970 1.00 0.00 C ATOM 78 CD2 LEU A 10 0.690 7.320 -9.540 1.00 0.00 C ATOM 0 H LEU A 10 3.408 6.175 -6.876 1.00 0.00 H new ATOM 0 HA LEU A 10 3.719 9.040 -6.559 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.516 9.256 -8.368 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.962 7.577 -8.600 1.00 0.00 H new ATOM 0 HG LEU A 10 0.633 7.142 -7.383 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.035 8.837 -8.094 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.157 9.540 -6.975 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.276 9.864 -8.720 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.359 7.054 -9.672 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.969 8.072 -10.278 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.309 6.433 -9.674 1.00 0.00 H new ATOM 80 N VAL A 11 1.370 7.510 -4.910 1.00 0.00 N ATOM 81 CA VAL A 11 0.500 7.580 -3.710 1.00 0.00 C ATOM 82 C VAL A 11 1.360 7.910 -2.480 1.00 0.00 C ATOM 83 O VAL A 11 1.110 8.910 -1.810 1.00 0.00 O ATOM 84 CB VAL A 11 -0.280 6.260 -3.520 1.00 0.00 C ATOM 85 CG1 VAL A 11 -1.250 6.330 -2.340 1.00 0.00 C ATOM 86 CG2 VAL A 11 -1.090 5.890 -4.770 1.00 0.00 C ATOM 0 H VAL A 11 1.418 6.578 -5.322 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.238 8.371 -3.842 1.00 0.00 H new ATOM 0 HB VAL A 11 0.478 5.500 -3.329 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.776 5.380 -2.245 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.695 6.531 -1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.972 7.129 -2.509 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.623 4.956 -4.595 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.807 6.682 -4.987 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.416 5.769 -5.618 1.00 0.00 H new ATOM 88 N ASP A 12 2.450 7.160 -2.310 1.00 0.00 N ATOM 89 CA ASP A 12 3.450 7.370 -1.230 1.00 0.00 C ATOM 90 C ASP A 12 3.980 8.810 -1.190 1.00 0.00 C ATOM 91 O ASP A 12 3.880 9.470 -0.160 1.00 0.00 O ATOM 92 CB ASP A 12 4.620 6.390 -1.360 1.00 0.00 C ATOM 93 CG ASP A 12 4.230 4.910 -1.300 1.00 0.00 C ATOM 94 OD1 ASP A 12 3.310 4.570 -0.530 1.00 0.00 O ATOM 95 OD2 ASP A 12 4.850 4.130 -2.070 1.00 0.00 O ATOM 0 H ASP A 12 2.678 6.375 -2.921 1.00 0.00 H new ATOM 0 HA ASP A 12 2.928 7.182 -0.292 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.130 6.579 -2.305 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.337 6.595 -0.565 1.00 0.00 H new ATOM 97 N ALA A 13 4.420 9.310 -2.350 1.00 0.00 N ATOM 98 CA ALA A 13 4.890 10.700 -2.530 1.00 0.00 C ATOM 99 C ALA A 13 3.870 11.740 -2.060 1.00 0.00 C ATOM 100 O ALA A 13 4.110 12.450 -1.080 1.00 0.00 O ATOM 101 CB ALA A 13 5.290 10.930 -3.990 1.00 0.00 C ATOM 0 H ALA A 13 4.463 8.757 -3.206 1.00 0.00 H new ATOM 0 HA ALA A 13 5.766 10.834 -1.895 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.635 11.956 -4.115 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.091 10.242 -4.260 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.429 10.756 -4.635 1.00 0.00 H new ATOM 103 N LEU A 14 2.680 11.720 -2.680 1.00 0.00 N ATOM 104 CA LEU A 14 1.520 12.500 -2.220 1.00 0.00 C ATOM 105 C LEU A 14 1.240 12.400 -0.710 1.00 0.00 C ATOM 106 O LEU A 14 1.440 13.390 0.000 1.00 0.00 O ATOM 107 CB LEU A 14 0.280 12.130 -3.050 1.00 0.00 C ATOM 108 CG LEU A 14 0.240 12.920 -4.360 1.00 0.00 C ATOM 109 CD1 LEU A 14 -0.690 12.240 -5.360 1.00 0.00 C ATOM 110 CD2 LEU A 14 -0.180 14.380 -4.120 1.00 0.00 C ATOM 0 H LEU A 14 2.495 11.163 -3.514 1.00 0.00 H new ATOM 0 HA LEU A 14 1.771 13.548 -2.381 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.288 11.062 -3.266 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.622 12.332 -2.472 1.00 0.00 H new ATOM 0 HG LEU A 14 1.246 12.935 -4.779 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.709 12.813 -6.287 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.330 11.231 -5.564 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.696 12.189 -4.945 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.199 14.914 -5.070 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.173 14.404 -3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.533 14.858 -3.449 1.00 0.00 H new ATOM 112 N GLN A 15 1.040 11.190 -0.200 1.00 0.00 N ATOM 113 CA GLN A 15 0.680 10.930 1.190 1.00 0.00 C ATOM 114 C GLN A 15 1.710 11.410 2.230 1.00 0.00 C ATOM 115 O GLN A 15 1.280 11.960 3.250 1.00 0.00 O ATOM 116 CB GLN A 15 0.430 9.430 1.270 1.00 0.00 C ATOM 117 CG GLN A 15 -0.440 9.060 2.470 1.00 0.00 C ATOM 118 CD GLN A 15 -1.840 9.700 2.420 1.00 0.00 C ATOM 119 OE1 GLN A 15 -2.650 9.430 1.540 1.00 0.00 O ATOM 120 NE2 GLN A 15 -2.130 10.580 3.350 1.00 0.00 N ATOM 0 H GLN A 15 1.126 10.340 -0.757 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.203 11.512 1.454 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.054 9.093 0.353 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.384 8.906 1.338 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.544 7.976 2.516 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.063 9.371 3.386 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.448 10.797 4.077 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.037 11.047 3.345 1.00 0.00 H new ATOM 124 N PHE A 16 3.010 11.290 1.960 1.00 0.00 N ATOM 125 CA PHE A 16 4.030 11.780 2.910 1.00 0.00 C ATOM 126 C PHE A 16 4.020 13.300 3.150 1.00 0.00 C ATOM 127 O PHE A 16 4.460 13.770 4.200 1.00 0.00 O ATOM 128 CB PHE A 16 5.450 11.220 2.640 1.00 0.00 C ATOM 129 CG PHE A 16 6.180 11.580 1.340 1.00 0.00 C ATOM 130 CD1 PHE A 16 6.430 12.930 0.990 1.00 0.00 C ATOM 131 CD2 PHE A 16 6.890 10.540 0.700 1.00 0.00 C ATOM 132 CE1 PHE A 16 7.380 13.240 0.000 1.00 0.00 C ATOM 133 CE2 PHE A 16 7.860 10.840 -0.290 1.00 0.00 C ATOM 134 CZ PHE A 16 8.090 12.190 -0.630 1.00 0.00 C ATOM 0 H PHE A 16 3.385 10.867 1.111 1.00 0.00 H new ATOM 0 HA PHE A 16 3.714 11.355 3.863 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.086 11.535 3.467 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.384 10.133 2.685 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.890 13.723 1.485 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.693 9.512 0.966 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.566 14.267 -0.276 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.413 10.049 -0.775 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.823 12.427 -1.387 1.00 0.00 H new ATOM 136 N VAL A 17 3.530 14.050 2.160 1.00 0.00 N ATOM 137 CA VAL A 17 3.170 15.480 2.300 1.00 0.00 C ATOM 138 C VAL A 17 1.750 15.610 2.910 1.00 0.00 C ATOM 139 O VAL A 17 1.540 16.100 4.020 1.00 0.00 O ATOM 140 CB VAL A 17 3.230 16.160 0.910 1.00 0.00 C ATOM 141 CG1 VAL A 17 2.940 17.660 0.970 1.00 0.00 C ATOM 142 CG2 VAL A 17 4.600 16.030 0.260 1.00 0.00 C ATOM 0 H VAL A 17 3.366 13.684 1.222 1.00 0.00 H new ATOM 0 HA VAL A 17 3.877 15.973 2.968 1.00 0.00 H new ATOM 0 HB VAL A 17 2.466 15.641 0.331 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.996 18.082 -0.033 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.941 17.822 1.376 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.675 18.147 1.610 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.590 16.523 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.351 16.498 0.897 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.842 14.975 0.129 1.00 0.00 H new ATOM 144 N CYS A 18 0.790 15.040 2.190 1.00 0.00 N ATOM 145 CA CYS A 18 -0.650 15.290 2.380 1.00 0.00 C ATOM 146 C CYS A 18 -1.270 14.690 3.650 1.00 0.00 C ATOM 147 O CYS A 18 -2.300 15.160 4.110 1.00 0.00 O ATOM 148 CB CYS A 18 -1.410 14.830 1.140 1.00 0.00 C ATOM 149 SG CYS A 18 -0.720 15.450 -0.440 1.00 0.00 S ATOM 0 H CYS A 18 0.986 14.376 1.441 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.744 16.366 2.523 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.418 13.740 1.117 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.447 15.155 1.222 1.00 0.00 H new ATOM 151 N GLY A 19 -0.580 13.710 4.250 1.00 0.00 N ATOM 152 CA GLY A 19 -0.870 13.180 5.600 1.00 0.00 C ATOM 153 C GLY A 19 -0.920 14.280 6.690 1.00 0.00 C ATOM 154 O GLY A 19 -1.610 14.120 7.690 1.00 0.00 O ATOM 0 H GLY A 19 0.214 13.250 3.805 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.825 12.654 5.579 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.108 12.447 5.867 1.00 0.00 H new ATOM 156 N ASP A 20 -0.100 15.310 6.510 1.00 0.00 N ATOM 157 CA ASP A 20 -0.210 16.570 7.260 1.00 0.00 C ATOM 158 C ASP A 20 -0.920 17.710 6.510 1.00 0.00 C ATOM 159 O ASP A 20 -1.700 18.450 7.110 1.00 0.00 O ATOM 160 CB ASP A 20 1.150 17.030 7.810 1.00 0.00 C ATOM 161 CG ASP A 20 2.250 17.140 6.750 1.00 0.00 C ATOM 162 OD1 ASP A 20 2.910 16.100 6.510 1.00 0.00 O ATOM 163 OD2 ASP A 20 2.360 18.230 6.150 1.00 0.00 O ATOM 0 H ASP A 20 0.666 15.301 5.837 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.863 16.329 8.099 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.026 18.000 8.291 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.473 16.331 8.582 1.00 0.00 H new ATOM 165 N ARG A 21 -0.670 17.820 5.210 1.00 0.00 N ATOM 166 CA ARG A 21 -1.090 18.970 4.390 1.00 0.00 C ATOM 167 C ARG A 21 -2.490 18.980 3.750 1.00 0.00 C ATOM 168 O ARG A 21 -2.970 20.040 3.350 1.00 0.00 O ATOM 169 CB ARG A 21 -0.010 19.200 3.350 1.00 0.00 C ATOM 170 CG ARG A 21 0.980 20.260 3.840 1.00 0.00 C ATOM 171 CD ARG A 21 1.950 20.610 2.710 1.00 0.00 C ATOM 172 NE ARG A 21 2.890 21.660 3.140 1.00 0.00 N ATOM 173 CZ ARG A 21 4.220 21.540 3.220 1.00 0.00 C ATOM 174 NH1 ARG A 21 4.850 20.400 2.970 1.00 0.00 N ATOM 175 NH2 ARG A 21 4.960 22.620 3.420 1.00 0.00 N ATOM 0 H ARG A 21 -0.164 17.109 4.682 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.205 19.786 5.104 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.516 18.267 3.149 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.462 19.520 2.411 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.444 21.152 4.163 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.530 19.888 4.704 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.503 19.720 2.410 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.393 20.949 1.837 1.00 0.00 H new ATOM 0 HE ARG A 21 2.490 22.561 3.401 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.318 19.571 2.705 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.866 20.352 3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.515 23.533 3.512 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.975 22.538 3.482 1.00 0.00 H new ATOM 182 N GLY A 22 -3.130 17.810 3.680 1.00 0.00 N ATOM 183 CA GLY A 22 -4.430 17.610 2.990 1.00 0.00 C ATOM 184 C GLY A 22 -4.280 17.380 1.480 1.00 0.00 C ATOM 185 O GLY A 22 -3.190 17.490 0.920 1.00 0.00 O ATOM 0 H GLY A 22 -2.764 16.957 4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.942 16.756 3.433 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.062 18.482 3.158 1.00 0.00 H new ATOM 187 N PHE A 23 -5.380 16.970 0.850 1.00 0.00 N ATOM 188 CA PHE A 23 -5.490 16.880 -0.620 1.00 0.00 C ATOM 189 C PHE A 23 -6.640 17.720 -1.180 1.00 0.00 C ATOM 190 O PHE A 23 -7.780 17.660 -0.730 1.00 0.00 O ATOM 191 CB PHE A 23 -5.770 15.470 -1.120 1.00 0.00 C ATOM 192 CG PHE A 23 -4.700 14.410 -0.840 1.00 0.00 C ATOM 193 CD1 PHE A 23 -3.750 14.140 -1.840 1.00 0.00 C ATOM 194 CD2 PHE A 23 -4.840 13.550 0.280 1.00 0.00 C ATOM 195 CE1 PHE A 23 -2.930 13.000 -1.740 1.00 0.00 C ATOM 196 CE2 PHE A 23 -4.010 12.410 0.390 1.00 0.00 C ATOM 197 CZ PHE A 23 -3.060 12.140 -0.620 1.00 0.00 C ATOM 0 H PHE A 23 -6.229 16.688 1.340 1.00 0.00 H new ATOM 0 HA PHE A 23 -4.518 17.237 -0.960 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -6.706 15.132 -0.676 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.927 15.517 -2.198 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.649 14.806 -2.684 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.574 13.764 1.042 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.206 12.782 -2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.102 11.751 1.240 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.426 11.269 -0.538 1.00 0.00 H new ATOM 199 N TYR A 24 -6.300 18.280 -2.330 1.00 0.00 N ATOM 200 CA TYR A 24 -7.250 18.660 -3.390 1.00 0.00 C ATOM 201 C TYR A 24 -6.700 18.150 -4.730 1.00 0.00 C ATOM 202 O TYR A 24 -5.660 18.600 -5.210 1.00 0.00 O ATOM 203 CB TYR A 24 -7.580 20.170 -3.340 1.00 0.00 C ATOM 204 CG TYR A 24 -6.700 21.100 -4.180 1.00 0.00 C ATOM 205 CD1 TYR A 24 -5.420 21.500 -3.720 1.00 0.00 C ATOM 206 CD2 TYR A 24 -7.140 21.390 -5.490 1.00 0.00 C ATOM 207 CE1 TYR A 24 -4.550 22.150 -4.610 1.00 0.00 C ATOM 208 CE2 TYR A 24 -6.260 22.040 -6.380 1.00 0.00 C ATOM 209 CZ TYR A 24 -4.970 22.390 -5.940 1.00 0.00 C ATOM 210 OH TYR A 24 -4.090 22.860 -6.860 1.00 0.00 O ATOM 0 H TYR A 24 -5.331 18.493 -2.569 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.220 18.185 -3.242 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.614 20.302 -3.659 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -7.523 20.495 -2.301 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -5.119 21.308 -2.701 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.136 21.118 -5.806 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.570 22.464 -4.283 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -6.573 22.267 -7.389 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.318 23.253 -6.403 1.00 0.00 H new ATOM 213 N PHE A 25 -7.250 17.010 -5.160 1.00 0.00 N ATOM 214 CA PHE A 25 -6.830 16.350 -6.420 1.00 0.00 C ATOM 215 C PHE A 25 -7.060 17.220 -7.670 1.00 0.00 C ATOM 216 O PHE A 25 -8.200 17.450 -8.090 1.00 0.00 O ATOM 217 CB PHE A 25 -7.460 14.970 -6.580 1.00 0.00 C ATOM 218 CG PHE A 25 -6.870 13.940 -5.610 1.00 0.00 C ATOM 219 CD1 PHE A 25 -5.670 13.270 -5.930 1.00 0.00 C ATOM 220 CD2 PHE A 25 -7.580 13.620 -4.430 1.00 0.00 C ATOM 221 CE1 PHE A 25 -5.180 12.260 -5.080 1.00 0.00 C ATOM 222 CE2 PHE A 25 -7.100 12.610 -3.570 1.00 0.00 C ATOM 223 CZ PHE A 25 -5.900 11.930 -3.910 1.00 0.00 C ATOM 0 H PHE A 25 -7.989 16.517 -4.659 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.752 16.216 -6.335 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.535 15.044 -6.417 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.316 14.625 -7.604 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -5.128 13.532 -6.826 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.490 14.149 -4.187 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.263 11.743 -5.320 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.636 12.358 -2.667 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.532 11.147 -3.263 1.00 0.00 H new ATOM 225 N ASN A 26 -5.970 17.890 -8.020 1.00 0.00 N ATOM 226 CA ASN A 26 -5.840 18.710 -9.240 1.00 0.00 C ATOM 227 C ASN A 26 -5.420 17.850 -10.440 1.00 0.00 C ATOM 228 O ASN A 26 -4.400 17.160 -10.430 1.00 0.00 O ATOM 229 CB ASN A 26 -4.850 19.840 -8.930 1.00 0.00 C ATOM 230 CG ASN A 26 -4.900 20.960 -9.970 1.00 0.00 C ATOM 231 OD1 ASN A 26 -5.190 20.770 -11.140 1.00 0.00 O ATOM 232 ND2 ASN A 26 -4.650 22.180 -9.540 1.00 0.00 N ATOM 0 H ASN A 26 -5.122 17.885 -7.454 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.797 19.147 -9.525 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.070 20.252 -7.945 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.840 19.433 -8.887 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.699 22.968 -10.186 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.408 22.336 -8.562 1.00 0.00 H new ATOM 236 N LYS A 27 -6.370 17.760 -11.370 1.00 0.00 N ATOM 237 CA LYS A 27 -6.150 17.160 -12.690 1.00 0.00 C ATOM 238 C LYS A 27 -5.480 18.200 -13.630 1.00 0.00 C ATOM 239 O LYS A 27 -4.320 18.510 -13.360 1.00 0.00 O ATOM 240 CB LYS A 27 -7.440 16.420 -13.120 1.00 0.00 C ATOM 241 CG LYS A 27 -8.720 17.270 -13.120 1.00 0.00 C ATOM 242 CD LYS A 27 -9.980 16.470 -12.780 1.00 0.00 C ATOM 243 CE LYS A 27 -10.020 16.000 -11.320 1.00 0.00 C ATOM 244 NZ LYS A 27 -10.120 17.150 -10.400 1.00 0.00 N ATOM 0 H LYS A 27 -7.320 18.103 -11.230 1.00 0.00 H new ATOM 0 HA LYS A 27 -5.412 16.358 -12.713 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.291 16.019 -14.122 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.589 15.569 -12.455 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.609 18.082 -12.401 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.843 17.728 -14.101 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.858 17.084 -12.982 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.040 15.602 -13.436 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -10.870 15.335 -11.171 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.122 15.425 -11.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.556 16.962 -9.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.760 18.004 -10.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.115 17.296 -10.133 1.00 0.00 H new ATOM 248 N PRO A 28 -6.110 18.760 -14.670 1.00 0.00 N ATOM 249 CA PRO A 28 -5.910 20.200 -14.940 1.00 0.00 C ATOM 250 C PRO A 28 -6.940 21.140 -14.280 1.00 0.00 C ATOM 251 O PRO A 28 -7.180 22.240 -14.780 1.00 0.00 O ATOM 252 CB PRO A 28 -5.870 20.320 -16.470 1.00 0.00 C ATOM 253 CG PRO A 28 -6.740 19.170 -16.930 1.00 0.00 C ATOM 254 CD PRO A 28 -6.410 18.060 -15.940 1.00 0.00 C ATOM 0 HA PRO A 28 -4.983 20.542 -14.479 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.259 21.280 -16.809 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.854 20.235 -16.854 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.798 19.431 -16.903 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.510 18.877 -17.954 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.248 17.372 -15.824 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.558 17.470 -16.277 1.00 0.00 H new ATOM 255 N THR A 29 -7.260 20.830 -13.020 1.00 0.00 N ATOM 256 CA THR A 29 -8.350 21.430 -12.220 1.00 0.00 C ATOM 257 C THR A 29 -8.510 20.690 -10.890 1.00 0.00 C ATOM 258 O THR A 29 -8.540 19.460 -10.850 1.00 0.00 O ATOM 259 CB THR A 29 -9.750 21.420 -12.850 1.00 0.00 C ATOM 260 OG1 THR A 29 -10.000 20.160 -13.490 1.00 0.00 O ATOM 261 CG2 THR A 29 -10.040 22.610 -13.770 1.00 0.00 C ATOM 0 H THR A 29 -6.746 20.120 -12.498 1.00 0.00 H new ATOM 0 HA THR A 29 -8.026 22.467 -12.125 1.00 0.00 H new ATOM 0 HB THR A 29 -10.457 21.542 -12.030 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.896 20.166 -13.886 1.00 0.00 H new ATOM 0 HG21 THR A 29 -11.050 22.522 -14.171 1.00 0.00 H new ATOM 0 HG22 THR A 29 -9.954 23.537 -13.204 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.323 22.618 -14.591 1.00 0.00 H new ATOM 352 N PRO A 39 0.730 23.970 -11.550 1.00 0.00 N ATOM 353 CA PRO A 39 1.170 23.390 -12.840 1.00 0.00 C ATOM 354 C PRO A 39 0.880 21.890 -12.860 1.00 0.00 C ATOM 355 O PRO A 39 1.430 21.110 -12.090 1.00 0.00 O ATOM 356 CB PRO A 39 2.670 23.710 -12.930 1.00 0.00 C ATOM 357 CG PRO A 39 3.070 23.770 -11.460 1.00 0.00 C ATOM 358 CD PRO A 39 1.880 24.450 -10.770 1.00 0.00 C ATOM 0 HA PRO A 39 0.643 23.801 -13.701 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.220 22.940 -13.471 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.856 24.654 -13.442 1.00 0.00 H new ATOM 0 HG2 PRO A 39 3.248 22.774 -11.055 1.00 0.00 H new ATOM 0 HG3 PRO A 39 3.989 24.339 -11.321 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.804 24.164 -9.721 1.00 0.00 H new ATOM 0 HD3 PRO A 39 1.963 25.536 -10.799 1.00 0.00 H new ATOM 359 N GLN A 40 -0.200 21.610 -13.570 1.00 0.00 N ATOM 360 CA GLN A 40 -0.940 20.350 -13.450 1.00 0.00 C ATOM 361 C GLN A 40 -1.470 19.770 -14.770 1.00 0.00 C ATOM 362 O GLN A 40 -2.310 20.350 -15.460 1.00 0.00 O ATOM 363 CB GLN A 40 -2.080 20.560 -12.460 1.00 0.00 C ATOM 364 CG GLN A 40 -1.770 19.890 -11.110 1.00 0.00 C ATOM 365 CD GLN A 40 -1.590 18.370 -11.130 1.00 0.00 C ATOM 366 OE1 GLN A 40 -1.570 17.680 -12.140 1.00 0.00 O ATOM 367 NE2 GLN A 40 -1.420 17.790 -9.970 1.00 0.00 N ATOM 0 H GLN A 40 -0.597 22.253 -14.255 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.230 19.602 -13.098 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.245 21.627 -12.311 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.003 20.149 -12.870 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.861 20.336 -10.708 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.576 20.129 -10.417 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.433 18.346 -9.115 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.274 16.782 -9.920 1.00 0.00 H new ATOM 371 N THR A 41 -0.750 18.740 -15.180 1.00 0.00 N ATOM 372 CA THR A 41 -1.180 17.790 -16.230 1.00 0.00 C ATOM 373 C THR A 41 -2.250 16.760 -15.850 1.00 0.00 C ATOM 374 O THR A 41 -3.000 16.280 -16.690 1.00 0.00 O ATOM 375 CB THR A 41 0.020 17.030 -16.800 1.00 0.00 C ATOM 376 OG1 THR A 41 0.890 16.540 -15.770 1.00 0.00 O ATOM 377 CG2 THR A 41 0.780 17.900 -17.810 1.00 0.00 C ATOM 0 H THR A 41 0.169 18.524 -14.795 1.00 0.00 H new ATOM 0 HA THR A 41 -1.651 18.448 -16.961 1.00 0.00 H new ATOM 0 HB THR A 41 -0.365 16.155 -17.324 1.00 0.00 H new ATOM 0 HG1 THR A 41 0.946 15.563 -15.826 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.630 17.342 -18.204 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.114 18.173 -18.629 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.137 18.804 -17.316 1.00 0.00 H new ATOM 380 N GLY A 42 -2.300 16.490 -14.560 1.00 0.00 N ATOM 381 CA GLY A 42 -3.090 15.430 -13.910 1.00 0.00 C ATOM 382 C GLY A 42 -2.240 14.710 -12.860 1.00 0.00 C ATOM 383 O GLY A 42 -1.240 14.110 -13.240 1.00 0.00 O ATOM 0 H GLY A 42 -1.761 17.032 -13.885 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.974 15.861 -13.440 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.441 14.717 -14.656 1.00 0.00 H new ATOM 385 N ILE A 43 -2.480 15.010 -11.580 1.00 0.00 N ATOM 386 CA ILE A 43 -1.950 14.310 -10.390 1.00 0.00 C ATOM 387 C ILE A 43 -0.970 13.140 -10.620 1.00 0.00 C ATOM 388 O ILE A 43 0.230 13.290 -10.400 1.00 0.00 O ATOM 389 CB ILE A 43 -3.100 14.070 -9.370 1.00 0.00 C ATOM 390 CG1 ILE A 43 -3.090 15.170 -8.300 1.00 0.00 C ATOM 391 CG2 ILE A 43 -3.250 12.670 -8.760 1.00 0.00 C ATOM 392 CD1 ILE A 43 -1.790 15.270 -7.490 1.00 0.00 C ATOM 0 H ILE A 43 -3.083 15.792 -11.324 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.234 14.990 -9.928 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.001 14.127 -9.981 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.275 16.129 -8.784 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.917 14.995 -7.612 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.094 12.662 -8.070 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.424 11.944 -9.554 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.339 12.408 -8.222 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.877 16.074 -6.760 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.610 14.328 -6.972 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.958 15.479 -8.162 1.00 0.00 H new ATOM 394 N VAL A 44 -1.480 12.070 -11.230 1.00 0.00 N ATOM 395 CA VAL A 44 -0.720 10.840 -11.570 1.00 0.00 C ATOM 396 C VAL A 44 0.510 11.100 -12.450 1.00 0.00 C ATOM 397 O VAL A 44 1.630 10.950 -11.990 1.00 0.00 O ATOM 398 CB VAL A 44 -1.720 9.830 -12.170 1.00 0.00 C ATOM 399 CG1 VAL A 44 -1.060 8.500 -12.570 1.00 0.00 C ATOM 400 CG2 VAL A 44 -2.860 9.520 -11.190 1.00 0.00 C ATOM 0 H VAL A 44 -2.458 12.021 -11.514 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.279 10.418 -10.667 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.111 10.312 -13.066 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.813 7.831 -12.985 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.289 8.687 -13.317 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.610 8.039 -11.691 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.546 8.805 -11.644 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.448 9.095 -10.275 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -3.397 10.439 -10.954 1.00 0.00 H new ATOM 402 N ASP A 45 0.240 11.770 -13.550 1.00 0.00 N ATOM 403 CA ASP A 45 1.240 12.210 -14.540 1.00 0.00 C ATOM 404 C ASP A 45 2.180 13.300 -13.990 1.00 0.00 C ATOM 405 O ASP A 45 3.400 13.200 -14.130 1.00 0.00 O ATOM 406 CB ASP A 45 0.510 12.740 -15.790 1.00 0.00 C ATOM 407 CG ASP A 45 -0.300 11.650 -16.490 1.00 0.00 C ATOM 408 OD1 ASP A 45 -1.440 11.420 -16.030 1.00 0.00 O ATOM 409 OD2 ASP A 45 0.260 11.050 -17.440 1.00 0.00 O ATOM 0 H ASP A 45 -0.711 12.040 -13.802 1.00 0.00 H new ATOM 0 HA ASP A 45 1.860 11.349 -14.789 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -0.154 13.556 -15.503 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.239 13.153 -16.487 1.00 0.00 H new ATOM 411 N GLU A 46 1.600 14.280 -13.300 1.00 0.00 N ATOM 412 CA GLU A 46 2.340 15.370 -12.640 1.00 0.00 C ATOM 413 C GLU A 46 3.280 14.910 -11.510 1.00 0.00 C ATOM 414 O GLU A 46 4.230 15.620 -11.190 1.00 0.00 O ATOM 415 CB GLU A 46 1.320 16.410 -12.140 1.00 0.00 C ATOM 416 CG GLU A 46 1.940 17.760 -11.740 1.00 0.00 C ATOM 417 CD GLU A 46 2.620 18.510 -12.890 1.00 0.00 C ATOM 418 OE1 GLU A 46 1.940 18.740 -13.920 1.00 0.00 O ATOM 419 OE2 GLU A 46 3.820 18.830 -12.720 1.00 0.00 O ATOM 0 H GLU A 46 0.589 14.346 -13.178 1.00 0.00 H new ATOM 0 HA GLU A 46 3.010 15.809 -13.379 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.579 16.580 -12.921 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.789 15.998 -11.282 1.00 0.00 H new ATOM 0 HG2 GLU A 46 1.159 18.394 -11.320 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.672 17.590 -10.950 1.00 0.00 H new ATOM 421 N CYS A 47 2.940 13.810 -10.850 1.00 0.00 N ATOM 422 CA CYS A 47 3.930 13.030 -10.080 1.00 0.00 C ATOM 423 C CYS A 47 4.850 12.180 -10.990 1.00 0.00 C ATOM 424 O CYS A 47 6.000 12.560 -11.190 1.00 0.00 O ATOM 425 CB CYS A 47 3.240 12.180 -9.010 1.00 0.00 C ATOM 426 SG CYS A 47 4.390 11.130 -8.050 1.00 0.00 S ATOM 0 H CYS A 47 1.994 13.430 -10.826 1.00 0.00 H new ATOM 0 HA CYS A 47 4.581 13.742 -9.573 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.705 12.838 -8.325 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.495 11.544 -9.488 1.00 0.00 H new ATOM 428 N CYS A 48 4.300 11.130 -11.590 1.00 0.00 N ATOM 429 CA CYS A 48 5.040 10.020 -12.240 1.00 0.00 C ATOM 430 C CYS A 48 5.920 10.380 -13.460 1.00 0.00 C ATOM 431 O CYS A 48 6.640 9.530 -13.970 1.00 0.00 O ATOM 432 CB CYS A 48 4.030 8.890 -12.520 1.00 0.00 C ATOM 433 SG CYS A 48 4.620 7.430 -13.470 1.00 0.00 S ATOM 0 H CYS A 48 3.289 11.011 -11.647 1.00 0.00 H new ATOM 0 HA CYS A 48 5.809 9.694 -11.540 1.00 0.00 H new ATOM 0 HB2 CYS A 48 3.650 8.535 -11.562 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.186 9.321 -13.058 1.00 0.00 H new ATOM 435 N PHE A 49 5.800 11.600 -13.970 1.00 0.00 N ATOM 436 CA PHE A 49 6.750 12.170 -14.930 1.00 0.00 C ATOM 437 C PHE A 49 7.520 13.390 -14.380 1.00 0.00 C ATOM 438 O PHE A 49 8.660 13.650 -14.770 1.00 0.00 O ATOM 439 CB PHE A 49 5.960 12.560 -16.180 1.00 0.00 C ATOM 440 CG PHE A 49 5.420 11.330 -16.920 1.00 0.00 C ATOM 441 CD1 PHE A 49 6.310 10.530 -17.690 1.00 0.00 C ATOM 442 CD2 PHE A 49 4.080 10.920 -16.720 1.00 0.00 C ATOM 443 CE1 PHE A 49 5.850 9.310 -18.240 1.00 0.00 C ATOM 444 CE2 PHE A 49 3.620 9.710 -17.270 1.00 0.00 C ATOM 445 CZ PHE A 49 4.520 8.910 -18.020 1.00 0.00 C ATOM 0 H PHE A 49 5.035 12.231 -13.729 1.00 0.00 H new ATOM 0 HA PHE A 49 7.510 11.421 -15.151 1.00 0.00 H new ATOM 0 HB2 PHE A 49 5.130 13.208 -15.898 1.00 0.00 H new ATOM 0 HB3 PHE A 49 6.600 13.135 -16.849 1.00 0.00 H new ATOM 0 HD1 PHE A 49 7.328 10.851 -17.853 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.408 11.538 -16.143 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.515 8.691 -18.824 1.00 0.00 H new ATOM 0 HE2 PHE A 49 2.597 9.395 -17.124 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.176 7.973 -18.431 1.00 0.00 H new ATOM 447 N ARG A 50 6.940 14.050 -13.370 1.00 0.00 N ATOM 448 CA ARG A 50 7.290 15.430 -13.000 1.00 0.00 C ATOM 449 C ARG A 50 7.620 15.560 -11.500 1.00 0.00 C ATOM 450 O ARG A 50 8.360 14.730 -10.970 1.00 0.00 O ATOM 451 CB ARG A 50 6.190 16.380 -13.500 1.00 0.00 C ATOM 452 CG ARG A 50 6.290 16.670 -15.000 1.00 0.00 C ATOM 453 CD ARG A 50 4.920 17.080 -15.570 1.00 0.00 C ATOM 454 NE ARG A 50 4.120 15.870 -15.800 1.00 0.00 N ATOM 455 CZ ARG A 50 3.540 15.530 -16.950 1.00 0.00 C ATOM 456 NH1 ARG A 50 3.620 16.280 -18.040 1.00 0.00 N ATOM 457 NH2 ARG A 50 3.100 14.290 -17.120 1.00 0.00 N ATOM 0 H ARG A 50 6.212 13.642 -12.783 1.00 0.00 H new ATOM 0 HA ARG A 50 8.215 15.725 -13.496 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.215 15.944 -13.284 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.249 17.319 -12.949 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.014 17.466 -15.174 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.656 15.786 -15.522 1.00 0.00 H new ATOM 0 HD2 ARG A 50 4.407 17.745 -14.876 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.049 17.630 -16.502 1.00 0.00 H new ATOM 0 HE ARG A 50 3.998 15.235 -15.011 1.00 0.00 H new ATOM 0 HH11 ARG A 50 4.142 17.156 -18.019 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.160 15.981 -18.900 1.00 0.00 H new ATOM 0 HH21 ARG A 50 3.207 13.604 -16.373 1.00 0.00 H new ATOM 0 HH22 ARG A 50 2.655 14.023 -17.998 1.00 0.00 H new ATOM 464 N SER A 51 6.940 16.450 -10.780 1.00 0.00 N ATOM 465 CA SER A 51 7.490 17.120 -9.590 1.00 0.00 C ATOM 466 C SER A 51 7.020 16.500 -8.240 1.00 0.00 C ATOM 467 O SER A 51 6.840 17.240 -7.260 1.00 0.00 O ATOM 468 CB SER A 51 7.140 18.600 -9.690 1.00 0.00 C ATOM 469 OG SER A 51 7.920 19.150 -10.760 1.00 0.00 O ATOM 0 H SER A 51 5.985 16.732 -11.002 1.00 0.00 H new ATOM 0 HA SER A 51 8.571 16.979 -9.581 1.00 0.00 H new ATOM 0 HB2 SER A 51 6.075 18.731 -9.883 1.00 0.00 H new ATOM 0 HB3 SER A 51 7.359 19.111 -8.752 1.00 0.00 H new ATOM 0 HG SER A 51 8.483 19.874 -10.415 1.00 0.00 H new ATOM 472 N CYS A 52 6.920 15.170 -8.090 1.00 0.00 N ATOM 473 CA CYS A 52 6.560 14.620 -6.780 1.00 0.00 C ATOM 474 C CYS A 52 7.700 14.540 -5.740 1.00 0.00 C ATOM 475 O CYS A 52 8.700 13.860 -5.930 1.00 0.00 O ATOM 476 CB CYS A 52 5.750 13.330 -6.760 1.00 0.00 C ATOM 477 SG CYS A 52 6.170 12.110 -8.030 1.00 0.00 S ATOM 0 H CYS A 52 7.076 14.483 -8.827 1.00 0.00 H new ATOM 0 HA CYS A 52 5.878 15.410 -6.466 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.871 12.864 -5.782 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.695 13.585 -6.864 1.00 0.00 H new ATOM 479 N ASP A 53 7.560 15.430 -4.760 1.00 0.00 N ATOM 480 CA ASP A 53 8.400 15.520 -3.540 1.00 0.00 C ATOM 481 C ASP A 53 7.800 16.490 -2.510 1.00 0.00 C ATOM 482 O ASP A 53 7.030 17.380 -2.870 1.00 0.00 O ATOM 483 CB ASP A 53 9.830 15.960 -3.860 1.00 0.00 C ATOM 484 CG ASP A 53 9.890 17.260 -4.670 1.00 0.00 C ATOM 485 OD1 ASP A 53 9.770 17.190 -5.910 1.00 0.00 O ATOM 486 OD2 ASP A 53 9.930 18.320 -3.990 1.00 0.00 O ATOM 0 H ASP A 53 6.831 16.143 -4.783 1.00 0.00 H new ATOM 0 HA ASP A 53 8.426 14.516 -3.117 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.380 16.093 -2.929 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.332 15.168 -4.416 1.00 0.00 H new ATOM 488 N LEU A 54 8.470 16.500 -1.360 1.00 0.00 N ATOM 489 CA LEU A 54 8.100 17.270 -0.150 1.00 0.00 C ATOM 490 C LEU A 54 8.010 18.810 -0.260 1.00 0.00 C ATOM 491 O LEU A 54 7.550 19.470 0.660 1.00 0.00 O ATOM 492 CB LEU A 54 8.960 16.820 1.040 1.00 0.00 C ATOM 493 CG LEU A 54 10.470 16.840 0.780 1.00 0.00 C ATOM 494 CD1 LEU A 54 11.070 18.240 0.990 1.00 0.00 C ATOM 495 CD2 LEU A 54 11.160 15.870 1.740 1.00 0.00 C ATOM 0 H LEU A 54 9.321 15.954 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 54 7.052 17.015 0.008 1.00 0.00 H new ATOM 0 HB2 LEU A 54 8.743 17.464 1.892 1.00 0.00 H new ATOM 0 HB3 LEU A 54 8.667 15.809 1.322 1.00 0.00 H new ATOM 0 HG LEU A 54 10.630 16.548 -0.258 1.00 0.00 H new ATOM 0 HD11 LEU A 54 12.142 18.209 0.795 1.00 0.00 H new ATOM 0 HD12 LEU A 54 10.597 18.945 0.306 1.00 0.00 H new ATOM 0 HD13 LEU A 54 10.897 18.560 2.018 1.00 0.00 H new ATOM 0 HD21 LEU A 54 12.235 15.881 1.558 1.00 0.00 H new ATOM 0 HD22 LEU A 54 10.963 16.173 2.768 1.00 0.00 H new ATOM 0 HD23 LEU A 54 10.775 14.863 1.579 1.00 0.00 H new ATOM 497 N ARG A 55 8.640 19.350 -1.310 1.00 0.00 N ATOM 498 CA ARG A 55 8.460 20.750 -1.770 1.00 0.00 C ATOM 499 C ARG A 55 7.390 20.860 -2.860 1.00 0.00 C ATOM 500 O ARG A 55 6.320 21.440 -2.670 1.00 0.00 O ATOM 501 CB ARG A 55 9.810 21.210 -2.350 1.00 0.00 C ATOM 502 CG ARG A 55 10.970 21.370 -1.380 1.00 0.00 C ATOM 503 CD ARG A 55 12.310 21.380 -2.130 1.00 0.00 C ATOM 504 NE ARG A 55 12.330 22.350 -3.250 1.00 0.00 N ATOM 505 CZ ARG A 55 12.500 22.060 -4.540 1.00 0.00 C ATOM 506 NH1 ARG A 55 12.710 20.830 -5.000 1.00 0.00 N ATOM 507 NH2 ARG A 55 12.320 23.020 -5.440 1.00 0.00 N ATOM 0 H ARG A 55 9.303 18.825 -1.880 1.00 0.00 H new ATOM 0 HA ARG A 55 8.137 21.367 -0.931 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.108 20.495 -3.117 1.00 0.00 H new ATOM 0 HB3 ARG A 55 9.654 22.166 -2.849 1.00 0.00 H new ATOM 0 HG2 ARG A 55 10.855 22.297 -0.819 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.959 20.555 -0.656 1.00 0.00 H new ATOM 0 HD2 ARG A 55 13.111 21.621 -1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 55 12.513 20.381 -2.516 1.00 0.00 H new ATOM 0 HE ARG A 55 12.201 23.333 -3.011 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.748 20.043 -4.352 1.00 0.00 H new ATOM 0 HH12 ARG A 55 12.833 20.674 -6.000 1.00 0.00 H new ATOM 0 HH21 ARG A 55 12.057 23.958 -5.139 1.00 0.00 H new ATOM 0 HH22 ARG A 55 12.445 22.819 -6.432 1.00 0.00 H new ATOM 514 N ARG A 56 7.680 20.220 -3.990 1.00 0.00 N ATOM 515 CA ARG A 56 6.980 20.400 -5.270 1.00 0.00 C ATOM 516 C ARG A 56 5.600 19.730 -5.410 1.00 0.00 C ATOM 517 O ARG A 56 5.000 19.750 -6.490 1.00 0.00 O ATOM 518 CB ARG A 56 7.930 19.920 -6.370 1.00 0.00 C ATOM 519 CG ARG A 56 9.170 20.790 -6.560 1.00 0.00 C ATOM 520 CD ARG A 56 10.160 20.020 -7.420 1.00 0.00 C ATOM 521 NE ARG A 56 11.170 20.940 -7.980 1.00 0.00 N ATOM 522 CZ ARG A 56 12.370 20.610 -8.450 1.00 0.00 C ATOM 523 NH1 ARG A 56 12.830 19.370 -8.440 1.00 0.00 N ATOM 524 NH2 ARG A 56 12.930 21.440 -9.320 1.00 0.00 N ATOM 0 H ARG A 56 8.435 19.536 -4.047 1.00 0.00 H new ATOM 0 HA ARG A 56 6.735 21.460 -5.344 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.247 18.903 -6.140 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.383 19.878 -7.312 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.904 21.733 -7.038 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.614 21.036 -5.595 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.649 19.250 -6.824 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.633 19.511 -8.227 1.00 0.00 H new ATOM 0 HE ARG A 56 10.923 21.929 -8.009 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.257 18.617 -8.060 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.758 19.167 -8.812 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.441 22.290 -9.602 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.850 21.228 -9.707 1.00 0.00 H new ATOM 531 N LEU A 57 5.150 19.040 -4.360 1.00 0.00 N ATOM 532 CA LEU A 57 3.760 18.570 -4.250 1.00 0.00 C ATOM 533 C LEU A 57 2.760 19.630 -3.760 1.00 0.00 C ATOM 534 O LEU A 57 1.640 19.670 -4.270 1.00 0.00 O ATOM 535 CB LEU A 57 3.660 17.330 -3.360 1.00 0.00 C ATOM 536 CG LEU A 57 4.120 16.090 -4.130 1.00 0.00 C ATOM 537 CD1 LEU A 57 4.450 14.960 -3.160 1.00 0.00 C ATOM 538 CD2 LEU A 57 3.090 15.630 -5.150 1.00 0.00 C ATOM 0 H LEU A 57 5.734 18.790 -3.562 1.00 0.00 H new ATOM 0 HA LEU A 57 3.476 18.324 -5.273 1.00 0.00 H new ATOM 0 HB2 LEU A 57 4.274 17.462 -2.469 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.632 17.197 -3.023 1.00 0.00 H new ATOM 0 HG LEU A 57 5.018 16.365 -4.683 1.00 0.00 H new ATOM 0 HD11 LEU A 57 4.776 14.083 -3.720 1.00 0.00 H new ATOM 0 HD12 LEU A 57 5.247 15.278 -2.488 1.00 0.00 H new ATOM 0 HD13 LEU A 57 3.563 14.710 -2.578 1.00 0.00 H new ATOM 0 HD21 LEU A 57 3.462 14.748 -5.670 1.00 0.00 H new ATOM 0 HD22 LEU A 57 2.158 15.385 -4.641 1.00 0.00 H new ATOM 0 HD23 LEU A 57 2.910 16.428 -5.871 1.00 0.00 H new ATOM 540 N GLU A 58 3.170 20.420 -2.780 1.00 0.00 N ATOM 541 CA GLU A 58 2.370 21.450 -2.090 1.00 0.00 C ATOM 542 C GLU A 58 1.190 22.080 -2.860 1.00 0.00 C ATOM 543 O GLU A 58 0.050 21.920 -2.440 1.00 0.00 O ATOM 544 CB GLU A 58 3.320 22.520 -1.540 1.00 0.00 C ATOM 545 CG GLU A 58 3.840 22.170 -0.150 1.00 0.00 C ATOM 546 CD GLU A 58 5.100 21.300 -0.110 1.00 0.00 C ATOM 547 OE1 GLU A 58 5.000 20.110 -0.510 1.00 0.00 O ATOM 548 OE2 GLU A 58 6.150 21.880 0.220 1.00 0.00 O ATOM 0 H GLU A 58 4.121 20.366 -2.416 1.00 0.00 H new ATOM 0 HA GLU A 58 1.850 20.916 -1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.162 22.640 -2.221 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.802 23.478 -1.501 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.044 23.097 0.385 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.048 21.655 0.395 1.00 0.00 H new ATOM 550 N MET A 59 1.480 22.640 -4.030 1.00 0.00 N ATOM 551 CA MET A 59 0.480 23.260 -4.930 1.00 0.00 C ATOM 552 C MET A 59 -0.730 22.410 -5.320 1.00 0.00 C ATOM 553 O MET A 59 -1.780 22.970 -5.630 1.00 0.00 O ATOM 554 CB MET A 59 1.210 23.710 -6.190 1.00 0.00 C ATOM 555 CG MET A 59 1.740 25.140 -6.030 1.00 0.00 C ATOM 556 SD MET A 59 2.480 25.830 -7.540 1.00 0.00 S ATOM 557 CE MET A 59 2.970 27.440 -6.950 1.00 0.00 C ATOM 0 H MET A 59 2.431 22.683 -4.397 1.00 0.00 H new ATOM 0 HA MET A 59 0.043 24.079 -4.358 1.00 0.00 H new ATOM 0 HB2 MET A 59 2.037 23.032 -6.398 1.00 0.00 H new ATOM 0 HB3 MET A 59 0.535 23.661 -7.044 1.00 0.00 H new ATOM 0 HG2 MET A 59 0.922 25.786 -5.711 1.00 0.00 H new ATOM 0 HG3 MET A 59 2.485 25.153 -5.234 1.00 0.00 H new ATOM 0 HE1 MET A 59 3.228 28.075 -7.797 1.00 0.00 H new ATOM 0 HE2 MET A 59 2.146 27.891 -6.396 1.00 0.00 H new ATOM 0 HE3 MET A 59 3.835 27.340 -6.295 1.00 0.00 H new ATOM 559 N TYR A 60 -0.540 21.100 -5.430 1.00 0.00 N ATOM 560 CA TYR A 60 -1.560 20.150 -5.920 1.00 0.00 C ATOM 561 C TYR A 60 -1.850 18.920 -5.030 1.00 0.00 C ATOM 562 O TYR A 60 -2.600 18.030 -5.420 1.00 0.00 O ATOM 563 CB TYR A 60 -1.220 19.740 -7.360 1.00 0.00 C ATOM 564 CG TYR A 60 0.220 19.260 -7.570 1.00 0.00 C ATOM 565 CD1 TYR A 60 0.510 17.890 -7.450 1.00 0.00 C ATOM 566 CD2 TYR A 60 1.190 20.190 -8.030 1.00 0.00 C ATOM 567 CE1 TYR A 60 1.780 17.420 -7.820 1.00 0.00 C ATOM 568 CE2 TYR A 60 2.470 19.720 -8.370 1.00 0.00 C ATOM 569 CZ TYR A 60 2.750 18.340 -8.260 1.00 0.00 C ATOM 570 OH TYR A 60 4.040 17.930 -8.280 1.00 0.00 O ATOM 0 H TYR A 60 0.340 20.650 -5.179 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.502 20.696 -5.880 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.901 18.946 -7.667 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -1.404 20.590 -8.018 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -0.237 17.205 -7.077 1.00 0.00 H new ATOM 0 HD2 TYR A 60 0.948 21.239 -8.117 1.00 0.00 H new ATOM 0 HE1 TYR A 60 2.010 16.366 -7.768 1.00 0.00 H new ATOM 0 HE2 TYR A 60 3.231 20.406 -8.711 1.00 0.00 H new ATOM 0 HH TYR A 60 4.570 18.487 -7.672 1.00 0.00 H new ATOM 573 N CYS A 61 -1.060 18.790 -3.970 1.00 0.00 N ATOM 574 CA CYS A 61 -1.480 18.170 -2.700 1.00 0.00 C ATOM 575 C CYS A 61 -2.610 19.060 -2.110 1.00 0.00 C ATOM 576 O CYS A 61 -3.710 19.080 -2.650 1.00 0.00 O ATOM 577 CB CYS A 61 -0.220 18.130 -1.820 1.00 0.00 C ATOM 578 SG CYS A 61 -0.370 17.440 -0.140 1.00 0.00 S ATOM 0 H CYS A 61 -0.093 19.115 -3.960 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.875 17.159 -2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.539 17.555 -2.350 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.157 19.149 -1.730 1.00 0.00 H new ATOM 580 N ALA A 62 -2.360 19.650 -0.960 1.00 0.00 N ATOM 581 CA ALA A 62 -2.900 20.940 -0.510 1.00 0.00 C ATOM 582 C ALA A 62 -1.790 21.610 0.310 1.00 0.00 C ATOM 583 O ALA A 62 -1.130 20.920 1.090 1.00 0.00 O ATOM 584 CB ALA A 62 -4.150 20.720 0.360 1.00 0.00 C ATOM 0 H ALA A 62 -1.741 19.228 -0.267 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.197 21.562 -1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.540 21.684 0.687 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.911 20.199 -0.221 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.886 20.121 1.232 1.00 0.00 H new ATOM 586 N PRO A 63 -1.490 22.900 0.100 1.00 0.00 N ATOM 587 CA PRO A 63 -0.300 23.540 0.670 1.00 0.00 C ATOM 588 C PRO A 63 -0.290 23.720 2.200 1.00 0.00 C ATOM 589 O PRO A 63 0.770 23.910 2.790 1.00 0.00 O ATOM 590 CB PRO A 63 -0.220 24.890 -0.050 1.00 0.00 C ATOM 591 CG PRO A 63 -1.670 25.210 -0.390 1.00 0.00 C ATOM 592 CD PRO A 63 -2.270 23.840 -0.730 1.00 0.00 C ATOM 0 HA PRO A 63 0.565 22.895 0.515 1.00 0.00 H new ATOM 0 HB2 PRO A 63 0.220 25.657 0.587 1.00 0.00 H new ATOM 0 HB3 PRO A 63 0.397 24.829 -0.947 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -2.185 25.676 0.450 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.742 25.899 -1.231 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -3.333 23.798 -0.491 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -2.173 23.613 -1.792 1.00 0.00 H new ATOM 593 N LEU A 64 -1.450 23.560 2.840 1.00 0.00 N ATOM 594 CA LEU A 64 -1.890 24.380 4.000 1.00 0.00 C ATOM 595 C LEU A 64 -1.760 25.890 3.730 1.00 0.00 C ATOM 596 O LEU A 64 -2.780 26.580 3.580 1.00 0.00 O ATOM 597 CB LEU A 64 -1.210 23.980 5.320 1.00 0.00 C ATOM 598 CG LEU A 64 -1.660 22.600 5.820 1.00 0.00 C ATOM 599 CD1 LEU A 64 -0.750 22.140 6.960 1.00 0.00 C ATOM 600 CD2 LEU A 64 -3.130 22.590 6.260 1.00 0.00 C ATOM 0 H LEU A 64 -2.130 22.849 2.572 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.951 24.162 4.125 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.129 23.978 5.182 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.432 24.728 6.081 1.00 0.00 H new ATOM 0 HG LEU A 64 -1.578 21.902 4.987 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.074 21.160 7.311 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.278 22.076 6.602 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -0.804 22.856 7.780 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -3.400 21.592 6.605 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -3.272 23.305 7.071 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -3.764 22.866 5.417 1.00 0.00 H new ATOM 602 N LYS A 65 -0.530 26.390 3.700 1.00 0.00 N ATOM 603 CA LYS A 65 -0.180 27.740 3.220 1.00 0.00 C ATOM 604 C LYS A 65 0.860 27.900 2.100 1.00 0.00 C ATOM 605 O LYS A 65 0.550 28.570 1.110 1.00 0.00 O ATOM 606 CB LYS A 65 0.050 28.710 4.400 1.00 0.00 C ATOM 607 CG LYS A 65 -1.250 29.140 5.070 1.00 0.00 C ATOM 608 CD LYS A 65 -2.060 30.100 4.190 1.00 0.00 C ATOM 609 CE LYS A 65 -3.510 30.210 4.670 1.00 0.00 C ATOM 610 NZ LYS A 65 -4.280 29.040 4.230 1.00 0.00 N ATOM 0 H LYS A 65 0.282 25.859 4.016 1.00 0.00 H new ATOM 0 HA LYS A 65 -1.078 28.020 2.670 1.00 0.00 H new ATOM 0 HB2 LYS A 65 0.693 28.231 5.138 1.00 0.00 H new ATOM 0 HB3 LYS A 65 0.579 29.593 4.041 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -1.851 28.259 5.294 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -1.025 29.622 6.021 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -1.596 31.086 4.202 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -2.043 29.752 3.157 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -3.536 30.284 5.757 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -3.962 31.121 4.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -4.934 28.751 4.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -4.823 29.282 3.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -3.630 28.257 4.016 1.00 0.00 H new ATOM 614 N PRO A 66 2.050 27.280 2.180 1.00 0.00 N ATOM 615 CA PRO A 66 3.130 27.440 1.190 1.00 0.00 C ATOM 616 C PRO A 66 2.900 26.660 -0.100 1.00 0.00 C ATOM 617 O PRO A 66 3.140 25.460 -0.220 1.00 0.00 O ATOM 618 CB PRO A 66 4.400 27.020 1.920 1.00 0.00 C ATOM 619 CG PRO A 66 3.920 25.990 2.940 1.00 0.00 C ATOM 620 CD PRO A 66 2.520 26.480 3.330 1.00 0.00 C ATOM 0 HA PRO A 66 3.188 28.470 0.839 1.00 0.00 H new ATOM 0 HB2 PRO A 66 5.131 26.591 1.234 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.880 27.869 2.407 1.00 0.00 H new ATOM 0 HG2 PRO A 66 3.887 24.988 2.511 1.00 0.00 H new ATOM 0 HG3 PRO A 66 4.583 25.945 3.804 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.851 25.642 3.525 1.00 0.00 H new ATOM 0 HD3 PRO A 66 2.553 27.080 4.239 1.00 0.00 H new ATOM 621 N ALA A 67 2.390 27.410 -1.070 1.00 0.00 N ATOM 622 CA ALA A 67 2.100 26.920 -2.420 1.00 0.00 C ATOM 623 C ALA A 67 3.380 26.800 -3.270 1.00 0.00 C ATOM 624 O ALA A 67 3.910 27.790 -3.770 1.00 0.00 O ATOM 625 CB ALA A 67 1.050 27.820 -3.090 1.00 0.00 C ATOM 0 H ALA A 67 2.161 28.396 -0.942 1.00 0.00 H new ATOM 0 HA ALA A 67 1.688 25.914 -2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.840 27.449 -4.093 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.133 27.811 -2.500 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.431 28.839 -3.152 1.00 0.00 H new ATOM 627 N LYS A 68 3.950 25.600 -3.220 1.00 0.00 N ATOM 628 CA LYS A 68 5.180 25.280 -3.970 1.00 0.00 C ATOM 629 C LYS A 68 5.000 24.110 -4.960 1.00 0.00 C ATOM 630 O LYS A 68 4.300 23.140 -4.670 1.00 0.00 O ATOM 631 CB LYS A 68 6.310 25.010 -2.980 1.00 0.00 C ATOM 632 CG LYS A 68 7.680 25.050 -3.660 1.00 0.00 C ATOM 633 CD LYS A 68 8.810 24.970 -2.630 1.00 0.00 C ATOM 634 CE LYS A 68 10.170 24.960 -3.320 1.00 0.00 C ATOM 635 NZ LYS A 68 11.220 24.810 -2.300 1.00 0.00 N ATOM 0 H LYS A 68 3.585 24.824 -2.668 1.00 0.00 H new ATOM 0 HA LYS A 68 5.432 26.142 -4.588 1.00 0.00 H new ATOM 0 HB2 LYS A 68 6.279 25.751 -2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.162 24.035 -2.516 1.00 0.00 H new ATOM 0 HG2 LYS A 68 7.765 24.221 -4.362 1.00 0.00 H new ATOM 0 HG3 LYS A 68 7.776 25.969 -4.238 1.00 0.00 H new ATOM 0 HD2 LYS A 68 8.749 25.819 -1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 68 8.696 24.069 -2.027 1.00 0.00 H new ATOM 0 HE2 LYS A 68 10.222 24.142 -4.038 1.00 0.00 H new ATOM 0 HE3 LYS A 68 10.316 25.884 -3.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 12.153 24.802 -2.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 11.171 25.605 -1.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 11.080 23.917 -1.786 1.00 0.00 H new ATOM 639 N SER A 69 5.390 24.420 -6.190 1.00 0.00 N ATOM 640 CA SER A 69 5.800 23.460 -7.230 1.00 0.00 C ATOM 641 C SER A 69 6.780 24.140 -8.190 1.00 0.00 C ATOM 642 O SER A 69 6.740 25.360 -8.370 1.00 0.00 O ATOM 643 CB SER A 69 4.610 22.900 -8.020 1.00 0.00 C ATOM 644 OG SER A 69 5.060 21.860 -8.900 1.00 0.00 O ATOM 0 H SER A 69 5.434 25.387 -6.513 1.00 0.00 H new ATOM 0 HA SER A 69 6.277 22.618 -6.728 1.00 0.00 H new ATOM 0 HB2 SER A 69 3.858 22.510 -7.335 1.00 0.00 H new ATOM 0 HB3 SER A 69 4.136 23.696 -8.594 1.00 0.00 H new ATOM 0 HG SER A 69 5.129 21.018 -8.403 1.00 0.00 H new ATOM 647 N ALA A 70 7.650 23.320 -8.780 1.00 0.00 N ATOM 648 CA ALA A 70 8.860 23.710 -9.540 1.00 0.00 C ATOM 649 C ALA A 70 9.360 22.470 -10.300 1.00 0.00 C ATOM 650 O ALA A 70 10.530 22.410 -10.730 1.00 0.00 O ATOM 651 CB ALA A 70 9.930 24.230 -8.570 1.00 0.00 C ATOM 652 OXT ALA A 70 8.600 21.470 -10.350 1.00 0.00 O ATOM 0 H ALA A 70 7.532 22.307 -8.744 1.00 0.00 H new ATOM 0 HA ALA A 70 8.636 24.507 -10.249 1.00 0.00 H new ATOM 0 HB1 ALA A 70 10.820 24.517 -9.130 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.544 25.097 -8.033 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.187 23.446 -7.857 1.00 0.00 H new