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 -8:sc= 2.22 USER MOD Set 1.2: A 26 ASN : amide:sc= -0.0536 K(o=2.2,f=-4.7!) USER MOD Single : A 4 THR OG1 : rot 53:sc= 0.372 USER MOD Single : A 15 GLN : amide:sc= -0.562 X(o=-0.56,f=-0.35) USER MOD Single : A 27 LYS NZ :NH3+ -137:sc= 0.842 (180deg=0.618) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -9.91! C(o=-9.9!,f=-6.5!) USER MOD Single : A 41 THR OG1 : rot -120:sc=0.000121 USER MOD Single : A 51 SER OG : rot -102:sc= 1.17 USER MOD Single : A 59 MET CE :methyl 177:sc=-0.00681 (180deg=-0.0215) USER MOD Single : A 60 TYR OH : rot 29:sc= 1.13 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 168:sc= -2.11! (180deg=-2.41!) USER MOD Single : A 69 SER OG : rot 66:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 15 N GLU A 3 11.260 13.380 -12.220 1.00 0.00 N ATOM 16 CA GLU A 3 11.530 12.220 -11.360 1.00 0.00 C ATOM 17 C GLU A 3 10.360 11.230 -11.510 1.00 0.00 C ATOM 18 O GLU A 3 9.200 11.610 -11.660 1.00 0.00 O ATOM 19 CB GLU A 3 11.700 12.620 -9.890 1.00 0.00 C ATOM 20 CG GLU A 3 10.620 13.490 -9.220 1.00 0.00 C ATOM 21 CD GLU A 3 9.270 12.780 -9.110 1.00 0.00 C ATOM 22 OE1 GLU A 3 9.240 11.640 -8.610 1.00 0.00 O ATOM 23 OE2 GLU A 3 8.300 13.340 -9.660 1.00 0.00 O ATOM 0 HA GLU A 3 12.468 11.761 -11.671 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.790 11.703 -9.308 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.649 13.148 -9.801 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.957 13.776 -8.224 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.496 14.410 -9.791 1.00 0.00 H new ATOM 25 N THR A 4 10.740 9.980 -11.670 1.00 0.00 N ATOM 26 CA THR A 4 9.770 8.860 -11.700 1.00 0.00 C ATOM 27 C THR A 4 9.560 8.170 -10.340 1.00 0.00 C ATOM 28 O THR A 4 10.260 7.220 -9.990 1.00 0.00 O ATOM 29 CB THR A 4 10.180 7.820 -12.750 1.00 0.00 C ATOM 30 OG1 THR A 4 11.530 7.410 -12.480 1.00 0.00 O ATOM 31 CG2 THR A 4 10.010 8.340 -14.180 1.00 0.00 C ATOM 0 H THR A 4 11.712 9.694 -11.783 1.00 0.00 H new ATOM 0 HA THR A 4 8.814 9.311 -11.967 1.00 0.00 H new ATOM 0 HB THR A 4 9.518 6.957 -12.678 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.605 7.128 -11.545 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.313 7.567 -14.887 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.965 8.598 -14.351 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.631 9.225 -14.322 1.00 0.00 H new ATOM 34 N LEU A 5 8.610 8.700 -9.570 1.00 0.00 N ATOM 35 CA LEU A 5 7.990 7.970 -8.450 1.00 0.00 C ATOM 36 C LEU A 5 6.570 7.520 -8.820 1.00 0.00 C ATOM 37 O LEU A 5 5.650 8.320 -8.940 1.00 0.00 O ATOM 38 CB LEU A 5 7.950 8.800 -7.160 1.00 0.00 C ATOM 39 CG LEU A 5 9.350 9.060 -6.580 1.00 0.00 C ATOM 40 CD1 LEU A 5 9.270 10.170 -5.530 1.00 0.00 C ATOM 41 CD2 LEU A 5 9.960 7.790 -5.980 1.00 0.00 C ATOM 0 H LEU A 5 8.245 9.644 -9.699 1.00 0.00 H new ATOM 0 HA LEU A 5 8.614 7.096 -8.261 1.00 0.00 H new ATOM 0 HB2 LEU A 5 7.461 9.753 -7.361 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.344 8.281 -6.417 1.00 0.00 H new ATOM 0 HG LEU A 5 10.004 9.376 -7.392 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.263 10.354 -5.119 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.894 11.082 -5.993 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.596 9.865 -4.729 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.949 8.015 -5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.320 7.423 -5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.046 7.027 -6.754 1.00 0.00 H new ATOM 43 N CYS A 6 6.460 6.220 -9.070 1.00 0.00 N ATOM 44 CA CYS A 6 5.300 5.630 -9.760 1.00 0.00 C ATOM 45 C CYS A 6 4.600 4.510 -8.980 1.00 0.00 C ATOM 46 O CYS A 6 5.180 3.890 -8.090 1.00 0.00 O ATOM 47 CB CYS A 6 5.760 5.130 -11.140 1.00 0.00 C ATOM 48 SG CYS A 6 6.390 6.470 -12.210 1.00 0.00 S ATOM 0 H CYS A 6 7.169 5.538 -8.803 1.00 0.00 H new ATOM 0 HA CYS A 6 4.547 6.412 -9.855 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.541 4.381 -11.007 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.926 4.636 -11.638 1.00 0.00 H new ATOM 50 N GLY A 7 3.300 4.360 -9.260 1.00 0.00 N ATOM 51 CA GLY A 7 2.410 3.360 -8.650 1.00 0.00 C ATOM 52 C GLY A 7 2.230 3.620 -7.140 1.00 0.00 C ATOM 53 O GLY A 7 1.970 4.740 -6.720 1.00 0.00 O ATOM 0 H GLY A 7 2.821 4.950 -9.940 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.439 3.384 -9.144 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.821 2.362 -8.803 1.00 0.00 H new ATOM 55 N ALA A 8 2.470 2.580 -6.350 1.00 0.00 N ATOM 56 CA ALA A 8 2.640 2.720 -4.880 1.00 0.00 C ATOM 57 C ALA A 8 3.520 3.910 -4.450 1.00 0.00 C ATOM 58 O ALA A 8 3.040 4.760 -3.690 1.00 0.00 O ATOM 59 CB ALA A 8 3.220 1.420 -4.300 1.00 0.00 C ATOM 0 H ALA A 8 2.554 1.622 -6.689 1.00 0.00 H new ATOM 0 HA ALA A 8 1.645 2.920 -4.483 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.343 1.526 -3.222 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.540 0.594 -4.508 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.188 1.217 -4.758 1.00 0.00 H new ATOM 61 N GLU A 9 4.670 4.100 -5.100 1.00 0.00 N ATOM 62 CA GLU A 9 5.550 5.240 -4.850 1.00 0.00 C ATOM 63 C GLU A 9 5.060 6.640 -5.210 1.00 0.00 C ATOM 64 O GLU A 9 5.420 7.590 -4.520 1.00 0.00 O ATOM 65 CB GLU A 9 6.900 4.900 -5.480 1.00 0.00 C ATOM 66 CG GLU A 9 7.780 4.100 -4.520 1.00 0.00 C ATOM 67 CD GLU A 9 8.320 4.960 -3.370 1.00 0.00 C ATOM 68 OE1 GLU A 9 9.380 5.580 -3.580 1.00 0.00 O ATOM 69 OE2 GLU A 9 7.670 4.960 -2.290 1.00 0.00 O ATOM 0 H GLU A 9 5.017 3.464 -5.818 1.00 0.00 H new ATOM 0 HA GLU A 9 5.602 5.353 -3.767 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.742 4.327 -6.394 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.412 5.819 -5.764 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.205 3.269 -4.110 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.616 3.668 -5.071 1.00 0.00 H new ATOM 71 N LEU A 10 4.040 6.690 -6.060 1.00 0.00 N ATOM 72 CA LEU A 10 3.340 7.940 -6.380 1.00 0.00 C ATOM 73 C LEU A 10 2.360 8.350 -5.260 1.00 0.00 C ATOM 74 O LEU A 10 2.390 9.490 -4.800 1.00 0.00 O ATOM 75 CB LEU A 10 2.740 7.910 -7.800 1.00 0.00 C ATOM 76 CG LEU A 10 1.240 7.600 -7.970 1.00 0.00 C ATOM 77 CD1 LEU A 10 0.400 8.880 -7.850 1.00 0.00 C ATOM 78 CD2 LEU A 10 1.010 6.990 -9.350 1.00 0.00 C ATOM 0 H LEU A 10 3.673 5.873 -6.547 1.00 0.00 H new ATOM 0 HA LEU A 10 4.071 8.748 -6.410 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.930 8.881 -8.258 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.296 7.171 -8.377 1.00 0.00 H new ATOM 0 HG LEU A 10 0.938 6.905 -7.186 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.655 8.636 -7.973 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.556 9.327 -6.868 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.702 9.587 -8.623 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.049 6.768 -9.478 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.328 7.696 -10.117 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.587 6.070 -9.442 1.00 0.00 H new ATOM 80 N VAL A 11 1.680 7.340 -4.700 1.00 0.00 N ATOM 81 CA VAL A 11 0.790 7.490 -3.530 1.00 0.00 C ATOM 82 C VAL A 11 1.640 7.860 -2.300 1.00 0.00 C ATOM 83 O VAL A 11 1.400 8.890 -1.670 1.00 0.00 O ATOM 84 CB VAL A 11 -0.030 6.210 -3.290 1.00 0.00 C ATOM 85 CG1 VAL A 11 -1.010 6.370 -2.130 1.00 0.00 C ATOM 86 CG2 VAL A 11 -0.820 5.790 -4.530 1.00 0.00 C ATOM 0 H VAL A 11 1.730 6.382 -5.048 1.00 0.00 H new ATOM 0 HA VAL A 11 0.073 8.289 -3.718 1.00 0.00 H new ATOM 0 HB VAL A 11 0.700 5.438 -3.048 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.568 5.444 -1.995 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.459 6.598 -1.217 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.703 7.183 -2.348 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.383 4.882 -4.313 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.510 6.587 -4.809 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.131 5.601 -5.354 1.00 0.00 H new ATOM 88 N ASP A 12 2.710 7.090 -2.080 1.00 0.00 N ATOM 89 CA ASP A 12 3.710 7.330 -1.010 1.00 0.00 C ATOM 90 C ASP A 12 4.290 8.760 -1.040 1.00 0.00 C ATOM 91 O ASP A 12 4.220 9.470 -0.050 1.00 0.00 O ATOM 92 CB ASP A 12 4.850 6.300 -1.070 1.00 0.00 C ATOM 93 CG ASP A 12 4.400 4.840 -0.930 1.00 0.00 C ATOM 94 OD1 ASP A 12 3.480 4.580 -0.140 1.00 0.00 O ATOM 95 OD2 ASP A 12 4.960 4.010 -1.690 1.00 0.00 O ATOM 0 H ASP A 12 2.918 6.266 -2.644 1.00 0.00 H new ATOM 0 HA ASP A 12 3.174 7.215 -0.068 1.00 0.00 H new ATOM 0 HB2 ASP A 12 5.376 6.415 -2.018 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.566 6.523 -0.279 1.00 0.00 H new ATOM 97 N ALA A 13 4.760 9.170 -2.230 1.00 0.00 N ATOM 98 CA ALA A 13 5.280 10.530 -2.470 1.00 0.00 C ATOM 99 C ALA A 13 4.270 11.630 -2.110 1.00 0.00 C ATOM 100 O ALA A 13 4.520 12.400 -1.190 1.00 0.00 O ATOM 101 CB ALA A 13 5.740 10.660 -3.930 1.00 0.00 C ATOM 0 H ALA A 13 4.791 8.569 -3.054 1.00 0.00 H new ATOM 0 HA ALA A 13 6.132 10.675 -1.806 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.123 11.666 -4.103 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.527 9.933 -4.130 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.897 10.474 -4.595 1.00 0.00 H new ATOM 103 N LEU A 14 3.090 11.580 -2.740 1.00 0.00 N ATOM 104 CA LEU A 14 1.940 12.420 -2.330 1.00 0.00 C ATOM 105 C LEU A 14 1.650 12.430 -0.820 1.00 0.00 C ATOM 106 O LEU A 14 1.860 13.460 -0.180 1.00 0.00 O ATOM 107 CB LEU A 14 0.700 12.060 -3.150 1.00 0.00 C ATOM 108 CG LEU A 14 0.720 12.800 -4.500 1.00 0.00 C ATOM 109 CD1 LEU A 14 -0.210 12.120 -5.500 1.00 0.00 C ATOM 110 CD2 LEU A 14 0.350 14.270 -4.330 1.00 0.00 C ATOM 0 H LEU A 14 2.899 10.970 -3.535 1.00 0.00 H new ATOM 0 HA LEU A 14 2.229 13.448 -2.549 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.666 10.984 -3.318 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.201 12.324 -2.596 1.00 0.00 H new ATOM 0 HG LEU A 14 1.737 12.756 -4.891 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.182 12.658 -6.447 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.114 11.091 -5.657 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.228 12.124 -5.111 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.373 14.766 -5.301 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.652 14.347 -3.907 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.064 14.750 -3.661 1.00 0.00 H new ATOM 112 N GLN A 15 1.420 11.260 -0.220 1.00 0.00 N ATOM 113 CA GLN A 15 1.060 11.120 1.200 1.00 0.00 C ATOM 114 C GLN A 15 2.070 11.680 2.210 1.00 0.00 C ATOM 115 O GLN A 15 1.620 12.310 3.170 1.00 0.00 O ATOM 116 CB GLN A 15 0.800 9.630 1.410 1.00 0.00 C ATOM 117 CG GLN A 15 -0.470 9.440 2.220 1.00 0.00 C ATOM 118 CD GLN A 15 -1.730 10.020 1.550 1.00 0.00 C ATOM 119 OE1 GLN A 15 -2.120 9.680 0.440 1.00 0.00 O ATOM 120 NE2 GLN A 15 -2.380 10.940 2.240 1.00 0.00 N ATOM 0 H GLN A 15 1.478 10.368 -0.711 1.00 0.00 H new ATOM 0 HA GLN A 15 0.184 11.736 1.402 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.707 9.128 0.447 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.644 9.173 1.927 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.621 8.375 2.396 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.341 9.909 3.196 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.046 11.215 3.164 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.216 11.375 1.849 1.00 0.00 H new ATOM 124 N PHE A 16 3.370 11.560 1.950 1.00 0.00 N ATOM 125 CA PHE A 16 4.380 12.130 2.870 1.00 0.00 C ATOM 126 C PHE A 16 4.330 13.670 3.020 1.00 0.00 C ATOM 127 O PHE A 16 4.840 14.220 3.990 1.00 0.00 O ATOM 128 CB PHE A 16 5.810 11.600 2.620 1.00 0.00 C ATOM 129 CG PHE A 16 6.520 11.910 1.300 1.00 0.00 C ATOM 130 CD1 PHE A 16 6.690 13.240 0.850 1.00 0.00 C ATOM 131 CD2 PHE A 16 7.270 10.860 0.720 1.00 0.00 C ATOM 132 CE1 PHE A 16 7.620 13.530 -0.170 1.00 0.00 C ATOM 133 CE2 PHE A 16 8.210 11.140 -0.290 1.00 0.00 C ATOM 134 CZ PHE A 16 8.380 12.470 -0.740 1.00 0.00 C ATOM 0 H PHE A 16 3.754 11.086 1.132 1.00 0.00 H new ATOM 0 HA PHE A 16 4.080 11.750 3.847 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.441 11.978 3.424 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.777 10.515 2.724 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.106 14.036 1.289 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.121 9.843 1.052 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.754 14.545 -0.515 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.799 10.343 -0.719 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.093 12.683 -1.523 1.00 0.00 H new ATOM 136 N VAL A 17 3.770 14.340 2.010 1.00 0.00 N ATOM 137 CA VAL A 17 3.300 15.740 2.100 1.00 0.00 C ATOM 138 C VAL A 17 1.850 15.790 2.630 1.00 0.00 C ATOM 139 O VAL A 17 1.560 16.250 3.730 1.00 0.00 O ATOM 140 CB VAL A 17 3.430 16.380 0.700 1.00 0.00 C ATOM 141 CG1 VAL A 17 2.820 17.780 0.580 1.00 0.00 C ATOM 142 CG2 VAL A 17 4.890 16.500 0.260 1.00 0.00 C ATOM 0 H VAL A 17 3.624 13.926 1.089 1.00 0.00 H new ATOM 0 HA VAL A 17 3.908 16.306 2.806 1.00 0.00 H new ATOM 0 HB VAL A 17 2.871 15.696 0.061 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.957 18.151 -0.436 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.755 17.734 0.808 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.313 18.453 1.282 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.936 16.955 -0.729 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.434 17.122 0.971 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.342 15.509 0.225 1.00 0.00 H new ATOM 144 N CYS A 18 0.960 15.180 1.850 1.00 0.00 N ATOM 145 CA CYS A 18 -0.500 15.390 1.930 1.00 0.00 C ATOM 146 C CYS A 18 -1.190 14.840 3.190 1.00 0.00 C ATOM 147 O CYS A 18 -2.230 15.360 3.590 1.00 0.00 O ATOM 148 CB CYS A 18 -1.150 14.810 0.670 1.00 0.00 C ATOM 149 SG CYS A 18 -0.360 15.330 -0.890 1.00 0.00 S ATOM 0 H CYS A 18 1.230 14.512 1.128 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.642 16.468 2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.126 13.722 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.199 15.105 0.648 1.00 0.00 H new ATOM 151 N GLY A 19 -0.560 13.860 3.850 1.00 0.00 N ATOM 152 CA GLY A 19 -0.960 13.360 5.180 1.00 0.00 C ATOM 153 C GLY A 19 -1.030 14.460 6.250 1.00 0.00 C ATOM 154 O GLY A 19 -1.810 14.350 7.200 1.00 0.00 O ATOM 0 H GLY A 19 0.257 13.381 3.472 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.934 12.878 5.101 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.252 12.596 5.501 1.00 0.00 H new ATOM 156 N ASP A 20 -0.160 15.460 6.120 1.00 0.00 N ATOM 157 CA ASP A 20 -0.230 16.710 6.900 1.00 0.00 C ATOM 158 C ASP A 20 -0.820 17.920 6.140 1.00 0.00 C ATOM 159 O ASP A 20 -1.570 18.700 6.720 1.00 0.00 O ATOM 160 CB ASP A 20 1.130 17.050 7.520 1.00 0.00 C ATOM 161 CG ASP A 20 2.290 17.110 6.510 1.00 0.00 C ATOM 162 OD1 ASP A 20 2.860 16.020 6.260 1.00 0.00 O ATOM 163 OD2 ASP A 20 2.500 18.200 5.940 1.00 0.00 O ATOM 0 H ASP A 20 0.623 15.432 5.467 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.945 16.507 7.697 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.055 18.012 8.027 1.00 0.00 H new ATOM 0 HB3 ASP A 20 1.365 16.306 8.282 1.00 0.00 H new ATOM 165 N ARG A 21 -0.500 18.040 4.860 1.00 0.00 N ATOM 166 CA ARG A 21 -0.820 19.220 4.040 1.00 0.00 C ATOM 167 C ARG A 21 -2.140 19.220 3.250 1.00 0.00 C ATOM 168 O ARG A 21 -2.480 20.240 2.650 1.00 0.00 O ATOM 169 CB ARG A 21 0.390 19.420 3.130 1.00 0.00 C ATOM 170 CG ARG A 21 1.300 20.510 3.690 1.00 0.00 C ATOM 171 CD ARG A 21 2.670 20.460 3.030 1.00 0.00 C ATOM 172 NE ARG A 21 3.310 21.790 3.080 1.00 0.00 N ATOM 173 CZ ARG A 21 4.620 22.030 3.060 1.00 0.00 C ATOM 174 NH1 ARG A 21 5.530 21.060 3.080 1.00 0.00 N ATOM 175 NH2 ARG A 21 5.050 23.260 2.800 1.00 0.00 N ATOM 0 H ARG A 21 -0.003 17.314 4.345 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.007 20.049 4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.944 18.486 3.039 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.059 19.693 2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.847 21.488 3.526 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.405 20.384 4.768 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.299 19.727 3.536 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.571 20.135 1.994 1.00 0.00 H new ATOM 0 HE ARG A 21 2.692 22.599 3.135 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.235 20.084 3.112 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.523 21.292 3.063 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.380 24.007 2.619 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.051 23.457 2.782 1.00 0.00 H new ATOM 182 N GLY A 22 -2.870 18.110 3.310 1.00 0.00 N ATOM 183 CA GLY A 22 -4.170 17.910 2.640 1.00 0.00 C ATOM 184 C GLY A 22 -4.050 17.530 1.150 1.00 0.00 C ATOM 185 O GLY A 22 -2.960 17.510 0.580 1.00 0.00 O ATOM 0 H GLY A 22 -2.571 17.292 3.842 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.721 17.127 3.162 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.757 18.824 2.726 1.00 0.00 H new ATOM 187 N PHE A 23 -5.180 17.120 0.580 1.00 0.00 N ATOM 188 CA PHE A 23 -5.370 17.120 -0.880 1.00 0.00 C ATOM 189 C PHE A 23 -6.550 17.980 -1.330 1.00 0.00 C ATOM 190 O PHE A 23 -7.670 17.910 -0.830 1.00 0.00 O ATOM 191 CB PHE A 23 -5.660 15.740 -1.450 1.00 0.00 C ATOM 192 CG PHE A 23 -4.530 14.720 -1.400 1.00 0.00 C ATOM 193 CD1 PHE A 23 -3.630 14.670 -2.490 1.00 0.00 C ATOM 194 CD2 PHE A 23 -4.550 13.690 -0.430 1.00 0.00 C ATOM 195 CE1 PHE A 23 -2.750 13.570 -2.620 1.00 0.00 C ATOM 196 CE2 PHE A 23 -3.670 12.590 -0.550 1.00 0.00 C ATOM 197 CZ PHE A 23 -2.780 12.540 -1.640 1.00 0.00 C ATOM 0 H PHE A 23 -5.986 16.780 1.105 1.00 0.00 H new ATOM 0 HA PHE A 23 -4.421 17.512 -1.247 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -6.515 15.325 -0.915 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.962 15.860 -2.490 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.615 15.467 -3.219 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.237 13.744 0.402 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.064 13.513 -3.453 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.680 11.798 0.185 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.106 11.702 -1.734 1.00 0.00 H new ATOM 199 N TYR A 24 -6.290 18.510 -2.510 1.00 0.00 N ATOM 200 CA TYR A 24 -7.290 18.970 -3.480 1.00 0.00 C ATOM 201 C TYR A 24 -6.890 18.410 -4.850 1.00 0.00 C ATOM 202 O TYR A 24 -5.870 18.810 -5.420 1.00 0.00 O ATOM 203 CB TYR A 24 -7.480 20.500 -3.420 1.00 0.00 C ATOM 204 CG TYR A 24 -6.570 21.360 -4.310 1.00 0.00 C ATOM 205 CD1 TYR A 24 -5.220 21.580 -3.960 1.00 0.00 C ATOM 206 CD2 TYR A 24 -7.090 21.760 -5.560 1.00 0.00 C ATOM 207 CE1 TYR A 24 -4.360 22.160 -4.910 1.00 0.00 C ATOM 208 CE2 TYR A 24 -6.230 22.340 -6.510 1.00 0.00 C ATOM 209 CZ TYR A 24 -4.870 22.520 -6.180 1.00 0.00 C ATOM 210 OH TYR A 24 -4.020 22.940 -7.160 1.00 0.00 O ATOM 0 H TYR A 24 -5.335 18.642 -2.842 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.284 18.590 -3.245 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -8.515 20.722 -3.682 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -7.338 20.817 -2.387 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -4.854 21.308 -2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.137 21.622 -5.785 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.320 22.329 -4.672 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -6.605 22.643 -7.477 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.122 23.057 -6.786 1.00 0.00 H new ATOM 213 N PHE A 25 -7.520 17.300 -5.220 1.00 0.00 N ATOM 214 CA PHE A 25 -7.240 16.630 -6.510 1.00 0.00 C ATOM 215 C PHE A 25 -7.580 17.500 -7.730 1.00 0.00 C ATOM 216 O PHE A 25 -8.740 17.750 -8.050 1.00 0.00 O ATOM 217 CB PHE A 25 -7.900 15.250 -6.620 1.00 0.00 C ATOM 218 CG PHE A 25 -7.200 14.200 -5.740 1.00 0.00 C ATOM 219 CD1 PHE A 25 -6.060 13.520 -6.220 1.00 0.00 C ATOM 220 CD2 PHE A 25 -7.750 13.890 -4.470 1.00 0.00 C ATOM 221 CE1 PHE A 25 -5.470 12.510 -5.430 1.00 0.00 C ATOM 222 CE2 PHE A 25 -7.160 12.880 -3.680 1.00 0.00 C ATOM 223 CZ PHE A 25 -6.020 12.200 -4.170 1.00 0.00 C ATOM 0 H PHE A 25 -8.230 16.836 -4.653 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.161 16.477 -6.517 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.948 15.326 -6.329 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.881 14.922 -7.659 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -5.643 13.771 -7.184 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -8.616 14.424 -4.109 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.602 11.978 -5.789 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.573 12.630 -2.714 1.00 0.00 H new ATOM 0 HZ PHE A 25 -5.563 11.429 -3.567 1.00 0.00 H new ATOM 225 N ASN A 26 -6.530 18.240 -8.090 1.00 0.00 N ATOM 226 CA ASN A 26 -6.420 19.000 -9.340 1.00 0.00 C ATOM 227 C ASN A 26 -6.220 18.060 -10.540 1.00 0.00 C ATOM 228 O ASN A 26 -5.420 17.120 -10.470 1.00 0.00 O ATOM 229 CB ASN A 26 -5.250 19.980 -9.140 1.00 0.00 C ATOM 230 CG ASN A 26 -5.220 21.100 -10.190 1.00 0.00 C ATOM 231 OD1 ASN A 26 -5.550 20.920 -11.350 1.00 0.00 O ATOM 232 ND2 ASN A 26 -4.830 22.280 -9.790 1.00 0.00 N ATOM 0 H ASN A 26 -5.703 18.331 -7.500 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.333 19.552 -9.566 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -5.320 20.423 -8.146 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.311 19.428 -9.178 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.800 23.058 -10.449 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.555 22.424 -8.818 1.00 0.00 H new ATOM 236 N LYS A 27 -7.100 18.210 -11.510 1.00 0.00 N ATOM 237 CA LYS A 27 -7.010 17.520 -12.810 1.00 0.00 C ATOM 238 C LYS A 27 -6.370 18.430 -13.890 1.00 0.00 C ATOM 239 O LYS A 27 -5.140 18.420 -13.970 1.00 0.00 O ATOM 240 CB LYS A 27 -8.350 16.810 -13.090 1.00 0.00 C ATOM 241 CG LYS A 27 -9.610 17.690 -12.980 1.00 0.00 C ATOM 242 CD LYS A 27 -10.860 16.920 -12.540 1.00 0.00 C ATOM 243 CE LYS A 27 -10.810 16.480 -11.070 1.00 0.00 C ATOM 244 NZ LYS A 27 -10.800 17.650 -10.180 1.00 0.00 N ATOM 0 H LYS A 27 -7.914 18.820 -11.430 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.295 16.698 -12.815 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.312 16.386 -14.093 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.450 15.976 -12.395 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.420 18.494 -12.269 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.802 18.157 -13.946 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.739 17.546 -12.696 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.979 16.040 -13.173 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.671 15.851 -10.843 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.920 15.876 -10.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.106 17.502 -9.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.542 18.498 -10.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.745 17.779 -9.766 1.00 0.00 H new ATOM 248 N PRO A 28 -7.100 19.200 -14.710 1.00 0.00 N ATOM 249 CA PRO A 28 -6.700 20.610 -14.930 1.00 0.00 C ATOM 250 C PRO A 28 -7.530 21.630 -14.140 1.00 0.00 C ATOM 251 O PRO A 28 -7.620 22.800 -14.520 1.00 0.00 O ATOM 252 CB PRO A 28 -6.830 20.810 -16.450 1.00 0.00 C ATOM 253 CG PRO A 28 -8.010 19.900 -16.810 1.00 0.00 C ATOM 254 CD PRO A 28 -7.770 18.680 -15.920 1.00 0.00 C ATOM 0 HA PRO A 28 -5.689 20.787 -14.564 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -7.029 21.851 -16.706 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.920 20.520 -16.976 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.968 20.375 -16.598 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.012 19.637 -17.868 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.709 18.187 -15.668 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -7.148 17.941 -16.426 1.00 0.00 H new ATOM 255 N THR A 29 -7.820 21.270 -12.890 1.00 0.00 N ATOM 256 CA THR A 29 -8.860 21.900 -12.030 1.00 0.00 C ATOM 257 C THR A 29 -9.030 21.130 -10.720 1.00 0.00 C ATOM 258 O THR A 29 -9.170 19.900 -10.720 1.00 0.00 O ATOM 259 CB THR A 29 -10.270 21.970 -12.630 1.00 0.00 C ATOM 260 OG1 THR A 29 -10.620 20.730 -13.240 1.00 0.00 O ATOM 261 CG2 THR A 29 -10.510 23.160 -13.570 1.00 0.00 C ATOM 0 H THR A 29 -7.330 20.509 -12.419 1.00 0.00 H new ATOM 0 HA THR A 29 -8.478 22.913 -11.901 1.00 0.00 H new ATOM 0 HB THR A 29 -10.940 22.152 -11.790 1.00 0.00 H new ATOM 0 HG1 THR A 29 -11.523 20.793 -13.615 1.00 0.00 H new ATOM 0 HG21 THR A 29 -11.533 23.127 -13.945 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.354 24.091 -13.025 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.814 23.108 -14.407 1.00 0.00 H new ATOM 352 N PRO A 39 0.940 23.820 -11.450 1.00 0.00 N ATOM 353 CA PRO A 39 1.450 23.140 -12.660 1.00 0.00 C ATOM 354 C PRO A 39 1.070 21.660 -12.590 1.00 0.00 C ATOM 355 O PRO A 39 1.580 20.870 -11.810 1.00 0.00 O ATOM 356 CB PRO A 39 2.950 23.370 -12.640 1.00 0.00 C ATOM 357 CG PRO A 39 3.220 23.420 -11.150 1.00 0.00 C ATOM 358 CD PRO A 39 2.050 24.230 -10.580 1.00 0.00 C ATOM 0 HA PRO A 39 1.030 23.518 -13.592 1.00 0.00 H new ATOM 0 HB2 PRO A 39 3.496 22.564 -13.130 1.00 0.00 H new ATOM 0 HB3 PRO A 39 3.231 24.297 -13.141 1.00 0.00 H new ATOM 0 HG2 PRO A 39 3.259 22.420 -10.719 1.00 0.00 H new ATOM 0 HG3 PRO A 39 4.176 23.897 -10.935 1.00 0.00 H new ATOM 0 HD2 PRO A 39 1.859 23.989 -9.534 1.00 0.00 H new ATOM 0 HD3 PRO A 39 2.234 25.303 -10.632 1.00 0.00 H new ATOM 359 N GLN A 40 -0.050 21.420 -13.260 1.00 0.00 N ATOM 360 CA GLN A 40 -0.810 20.180 -13.150 1.00 0.00 C ATOM 361 C GLN A 40 -1.200 19.600 -14.520 1.00 0.00 C ATOM 362 O GLN A 40 -2.100 20.080 -15.210 1.00 0.00 O ATOM 363 CB GLN A 40 -2.030 20.450 -12.270 1.00 0.00 C ATOM 364 CG GLN A 40 -2.790 19.170 -11.940 1.00 0.00 C ATOM 365 CD GLN A 40 -2.060 18.250 -10.960 1.00 0.00 C ATOM 366 OE1 GLN A 40 -0.970 17.760 -11.180 1.00 0.00 O ATOM 367 NE2 GLN A 40 -2.780 17.710 -10.010 1.00 0.00 N ATOM 0 H GLN A 40 -0.463 22.092 -13.906 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.185 19.415 -12.690 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.711 20.931 -11.345 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.697 21.147 -12.778 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.761 19.434 -11.521 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.979 18.623 -12.864 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.701 18.088 -9.791 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.420 16.911 -9.489 1.00 0.00 H new ATOM 371 N THR A 41 -0.350 18.680 -14.940 1.00 0.00 N ATOM 372 CA THR A 41 -0.700 17.670 -15.970 1.00 0.00 C ATOM 373 C THR A 41 -1.730 16.610 -15.570 1.00 0.00 C ATOM 374 O THR A 41 -2.190 15.810 -16.390 1.00 0.00 O ATOM 375 CB THR A 41 0.540 16.940 -16.480 1.00 0.00 C ATOM 376 OG1 THR A 41 1.400 16.500 -15.430 1.00 0.00 O ATOM 377 CG2 THR A 41 1.300 17.820 -17.490 1.00 0.00 C ATOM 0 H THR A 41 0.604 18.597 -14.589 1.00 0.00 H new ATOM 0 HA THR A 41 -1.167 18.280 -16.743 1.00 0.00 H new ATOM 0 HB THR A 41 0.194 16.038 -16.984 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.282 16.913 -15.535 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.182 17.287 -17.845 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.650 18.049 -18.334 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.607 18.747 -17.006 1.00 0.00 H new ATOM 380 N GLY A 42 -1.890 16.520 -14.260 1.00 0.00 N ATOM 381 CA GLY A 42 -2.850 15.650 -13.560 1.00 0.00 C ATOM 382 C GLY A 42 -2.100 14.730 -12.600 1.00 0.00 C ATOM 383 O GLY A 42 -1.200 14.020 -13.050 1.00 0.00 O ATOM 0 H GLY A 42 -1.330 17.076 -13.614 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -3.572 16.255 -13.011 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.413 15.058 -14.281 1.00 0.00 H new ATOM 385 N ILE A 43 -2.230 15.050 -11.320 1.00 0.00 N ATOM 386 CA ILE A 43 -1.750 14.270 -10.150 1.00 0.00 C ATOM 387 C ILE A 43 -0.790 13.090 -10.420 1.00 0.00 C ATOM 388 O ILE A 43 0.410 13.230 -10.200 1.00 0.00 O ATOM 389 CB ILE A 43 -2.920 14.020 -9.160 1.00 0.00 C ATOM 390 CG1 ILE A 43 -2.960 15.120 -8.090 1.00 0.00 C ATOM 391 CG2 ILE A 43 -3.050 12.620 -8.520 1.00 0.00 C ATOM 392 CD1 ILE A 43 -1.660 15.260 -7.280 1.00 0.00 C ATOM 0 H ILE A 43 -2.699 15.910 -11.036 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.028 14.904 -9.635 1.00 0.00 H new ATOM 0 HB ILE A 43 -3.797 14.059 -9.806 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.178 16.073 -8.572 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.782 14.914 -7.404 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -3.913 12.603 -7.854 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.181 11.873 -9.303 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -2.148 12.395 -7.951 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.773 16.058 -6.547 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.449 14.322 -6.766 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.836 15.499 -7.953 1.00 0.00 H new ATOM 394 N VAL A 44 -1.310 12.040 -11.030 1.00 0.00 N ATOM 395 CA VAL A 44 -0.580 10.790 -11.330 1.00 0.00 C ATOM 396 C VAL A 44 0.620 10.940 -12.270 1.00 0.00 C ATOM 397 O VAL A 44 1.750 10.660 -11.890 1.00 0.00 O ATOM 398 CB VAL A 44 -1.630 9.750 -11.810 1.00 0.00 C ATOM 399 CG1 VAL A 44 -1.020 8.370 -12.060 1.00 0.00 C ATOM 400 CG2 VAL A 44 -2.770 9.590 -10.790 1.00 0.00 C ATOM 0 H VAL A 44 -2.280 12.018 -11.346 1.00 0.00 H new ATOM 0 HA VAL A 44 -0.091 10.443 -10.419 1.00 0.00 H new ATOM 0 HB VAL A 44 -2.018 10.142 -12.750 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.798 7.683 -12.393 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.250 8.446 -12.828 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -0.577 7.996 -11.137 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -3.486 8.855 -11.157 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.361 9.253 -9.837 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -3.271 10.548 -10.651 1.00 0.00 H new ATOM 402 N ASP A 45 0.350 11.700 -13.300 1.00 0.00 N ATOM 403 CA ASP A 45 1.310 12.110 -14.340 1.00 0.00 C ATOM 404 C ASP A 45 2.330 13.130 -13.780 1.00 0.00 C ATOM 405 O ASP A 45 3.540 12.930 -13.890 1.00 0.00 O ATOM 406 CB ASP A 45 0.550 12.730 -15.530 1.00 0.00 C ATOM 407 CG ASP A 45 -0.400 11.730 -16.200 1.00 0.00 C ATOM 408 OD1 ASP A 45 -1.520 11.570 -15.670 1.00 0.00 O ATOM 409 OD2 ASP A 45 0.040 11.120 -17.190 1.00 0.00 O ATOM 0 H ASP A 45 -0.584 12.077 -13.461 1.00 0.00 H new ATOM 0 HA ASP A 45 1.857 11.228 -14.673 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -0.019 13.593 -15.184 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.267 13.095 -16.265 1.00 0.00 H new ATOM 411 N GLU A 46 1.790 14.140 -13.110 1.00 0.00 N ATOM 412 CA GLU A 46 2.570 15.230 -12.480 1.00 0.00 C ATOM 413 C GLU A 46 3.460 14.780 -11.310 1.00 0.00 C ATOM 414 O GLU A 46 4.450 15.450 -11.010 1.00 0.00 O ATOM 415 CB GLU A 46 1.590 16.340 -12.070 1.00 0.00 C ATOM 416 CG GLU A 46 2.250 17.670 -11.690 1.00 0.00 C ATOM 417 CD GLU A 46 2.990 18.350 -12.850 1.00 0.00 C ATOM 418 OE1 GLU A 46 2.290 18.850 -13.770 1.00 0.00 O ATOM 419 OE2 GLU A 46 4.230 18.330 -12.820 1.00 0.00 O ATOM 0 H GLU A 46 0.783 14.238 -12.980 1.00 0.00 H new ATOM 0 HA GLU A 46 3.284 15.603 -13.214 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.897 16.516 -12.893 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.998 15.989 -11.224 1.00 0.00 H new ATOM 0 HG2 GLU A 46 1.486 18.349 -11.312 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.953 17.496 -10.875 1.00 0.00 H new ATOM 421 N CYS A 47 3.060 13.730 -10.600 1.00 0.00 N ATOM 422 CA CYS A 47 4.000 12.920 -9.800 1.00 0.00 C ATOM 423 C CYS A 47 4.920 12.050 -10.680 1.00 0.00 C ATOM 424 O CYS A 47 6.050 12.470 -10.930 1.00 0.00 O ATOM 425 CB CYS A 47 3.270 12.090 -8.740 1.00 0.00 C ATOM 426 SG CYS A 47 4.370 11.010 -7.760 1.00 0.00 S ATOM 0 H CYS A 47 2.092 13.412 -10.556 1.00 0.00 H new ATOM 0 HA CYS A 47 4.648 13.620 -9.272 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.743 12.764 -8.065 1.00 0.00 H new ATOM 0 HB3 CYS A 47 2.515 11.475 -9.230 1.00 0.00 H new ATOM 428 N CYS A 48 4.390 10.970 -11.250 1.00 0.00 N ATOM 429 CA CYS A 48 5.170 9.820 -11.790 1.00 0.00 C ATOM 430 C CYS A 48 6.160 10.110 -12.930 1.00 0.00 C ATOM 431 O CYS A 48 6.960 9.250 -13.290 1.00 0.00 O ATOM 432 CB CYS A 48 4.180 8.670 -12.080 1.00 0.00 C ATOM 433 SG CYS A 48 4.740 7.270 -13.110 1.00 0.00 S ATOM 0 H CYS A 48 3.383 10.852 -11.360 1.00 0.00 H new ATOM 0 HA CYS A 48 5.879 9.526 -11.017 1.00 0.00 H new ATOM 0 HB2 CYS A 48 3.853 8.266 -11.122 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.302 9.103 -12.559 1.00 0.00 H new ATOM 435 N PHE A 49 6.070 11.280 -13.560 1.00 0.00 N ATOM 436 CA PHE A 49 7.060 11.760 -14.520 1.00 0.00 C ATOM 437 C PHE A 49 7.850 12.990 -14.010 1.00 0.00 C ATOM 438 O PHE A 49 9.040 13.140 -14.310 1.00 0.00 O ATOM 439 CB PHE A 49 6.240 12.110 -15.760 1.00 0.00 C ATOM 440 CG PHE A 49 5.690 10.870 -16.460 1.00 0.00 C ATOM 441 CD1 PHE A 49 6.550 10.040 -17.210 1.00 0.00 C ATOM 442 CD2 PHE A 49 4.350 10.470 -16.210 1.00 0.00 C ATOM 443 CE1 PHE A 49 6.090 8.800 -17.700 1.00 0.00 C ATOM 444 CE2 PHE A 49 3.880 9.230 -16.700 1.00 0.00 C ATOM 445 CZ PHE A 49 4.760 8.410 -17.440 1.00 0.00 C ATOM 0 H PHE A 49 5.297 11.929 -13.415 1.00 0.00 H new ATOM 0 HA PHE A 49 7.824 11.006 -14.710 1.00 0.00 H new ATOM 0 HB2 PHE A 49 5.413 12.760 -15.474 1.00 0.00 H new ATOM 0 HB3 PHE A 49 6.861 12.672 -16.457 1.00 0.00 H new ATOM 0 HD1 PHE A 49 7.564 10.355 -17.409 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.691 11.113 -15.646 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.748 8.158 -18.267 1.00 0.00 H new ATOM 0 HE2 PHE A 49 2.864 8.915 -16.511 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.406 7.461 -17.816 1.00 0.00 H new ATOM 447 N ARG A 50 7.250 13.750 -13.100 1.00 0.00 N ATOM 448 CA ARG A 50 7.540 15.190 -12.980 1.00 0.00 C ATOM 449 C ARG A 50 7.980 15.650 -11.570 1.00 0.00 C ATOM 450 O ARG A 50 9.150 15.460 -11.240 1.00 0.00 O ATOM 451 CB ARG A 50 6.360 16.000 -13.540 1.00 0.00 C ATOM 452 CG ARG A 50 6.440 16.170 -15.060 1.00 0.00 C ATOM 453 CD ARG A 50 5.070 16.510 -15.640 1.00 0.00 C ATOM 454 NE ARG A 50 4.290 15.270 -15.810 1.00 0.00 N ATOM 455 CZ ARG A 50 3.690 14.870 -16.930 1.00 0.00 C ATOM 456 NH1 ARG A 50 3.700 15.600 -18.040 1.00 0.00 N ATOM 457 NH2 ARG A 50 3.330 13.610 -17.050 1.00 0.00 N ATOM 0 H ARG A 50 6.561 13.402 -12.433 1.00 0.00 H new ATOM 0 HA ARG A 50 8.424 15.389 -13.585 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.425 15.502 -13.281 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.340 16.982 -13.068 1.00 0.00 H new ATOM 0 HG2 ARG A 50 7.150 16.960 -15.305 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.815 15.253 -15.514 1.00 0.00 H new ATOM 0 HD2 ARG A 50 4.543 17.197 -14.978 1.00 0.00 H new ATOM 0 HD3 ARG A 50 5.184 17.016 -16.599 1.00 0.00 H new ATOM 0 HE ARG A 50 4.202 14.663 -14.995 1.00 0.00 H new ATOM 0 HH11 ARG A 50 4.179 16.501 -18.054 1.00 0.00 H new ATOM 0 HH12 ARG A 50 3.229 15.260 -18.878 1.00 0.00 H new ATOM 0 HH21 ARG A 50 3.511 12.953 -16.291 1.00 0.00 H new ATOM 0 HH22 ARG A 50 2.870 13.290 -17.902 1.00 0.00 H new ATOM 464 N SER A 51 7.100 16.270 -10.790 1.00 0.00 N ATOM 465 CA SER A 51 7.500 17.010 -9.570 1.00 0.00 C ATOM 466 C SER A 51 7.090 16.370 -8.210 1.00 0.00 C ATOM 467 O SER A 51 7.040 17.100 -7.220 1.00 0.00 O ATOM 468 CB SER A 51 6.960 18.430 -9.700 1.00 0.00 C ATOM 469 OG SER A 51 7.670 19.060 -10.770 1.00 0.00 O ATOM 0 H SER A 51 6.096 16.282 -10.972 1.00 0.00 H new ATOM 0 HA SER A 51 8.589 16.984 -9.526 1.00 0.00 H new ATOM 0 HB2 SER A 51 5.890 18.417 -9.905 1.00 0.00 H new ATOM 0 HB3 SER A 51 7.100 18.981 -8.770 1.00 0.00 H new ATOM 0 HG SER A 51 8.350 19.662 -10.402 1.00 0.00 H new ATOM 472 N CYS A 52 6.900 15.040 -8.060 1.00 0.00 N ATOM 473 CA CYS A 52 6.700 14.490 -6.710 1.00 0.00 C ATOM 474 C CYS A 52 7.950 14.460 -5.810 1.00 0.00 C ATOM 475 O CYS A 52 8.970 13.860 -6.140 1.00 0.00 O ATOM 476 CB CYS A 52 5.920 13.190 -6.560 1.00 0.00 C ATOM 477 SG CYS A 52 6.220 11.870 -7.780 1.00 0.00 S ATOM 0 H CYS A 52 6.882 14.359 -8.820 1.00 0.00 H new ATOM 0 HA CYS A 52 6.025 15.264 -6.346 1.00 0.00 H new ATOM 0 HB2 CYS A 52 6.132 12.785 -5.570 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.858 13.433 -6.584 1.00 0.00 H new ATOM 479 N ASP A 53 7.890 15.400 -4.870 1.00 0.00 N ATOM 480 CA ASP A 53 8.740 15.500 -3.670 1.00 0.00 C ATOM 481 C ASP A 53 8.180 16.510 -2.650 1.00 0.00 C ATOM 482 O ASP A 53 7.420 17.400 -3.030 1.00 0.00 O ATOM 483 CB ASP A 53 10.200 15.860 -3.980 1.00 0.00 C ATOM 484 CG ASP A 53 10.330 17.120 -4.860 1.00 0.00 C ATOM 485 OD1 ASP A 53 10.230 18.210 -4.250 1.00 0.00 O ATOM 486 OD2 ASP A 53 10.520 16.960 -6.080 1.00 0.00 O ATOM 0 H ASP A 53 7.211 16.159 -4.921 1.00 0.00 H new ATOM 0 HA ASP A 53 8.727 14.499 -3.239 1.00 0.00 H new ATOM 0 HB2 ASP A 53 10.737 16.018 -3.045 1.00 0.00 H new ATOM 0 HB3 ASP A 53 10.678 15.020 -4.484 1.00 0.00 H new ATOM 488 N LEU A 54 8.900 16.570 -1.540 1.00 0.00 N ATOM 489 CA LEU A 54 8.560 17.320 -0.310 1.00 0.00 C ATOM 490 C LEU A 54 8.290 18.830 -0.420 1.00 0.00 C ATOM 491 O LEU A 54 7.750 19.430 0.510 1.00 0.00 O ATOM 492 CB LEU A 54 9.570 16.990 0.810 1.00 0.00 C ATOM 493 CG LEU A 54 11.040 17.170 0.410 1.00 0.00 C ATOM 494 CD1 LEU A 54 11.500 18.620 0.530 1.00 0.00 C ATOM 495 CD2 LEU A 54 11.910 16.300 1.320 1.00 0.00 C ATOM 0 H LEU A 54 9.788 16.075 -1.454 1.00 0.00 H new ATOM 0 HA LEU A 54 7.564 16.953 -0.061 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.360 17.625 1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 54 9.416 15.959 1.129 1.00 0.00 H new ATOM 0 HG LEU A 54 11.139 16.874 -0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 54 12.547 18.695 0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 54 10.894 19.249 -0.122 1.00 0.00 H new ATOM 0 HD13 LEU A 54 11.388 18.953 1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 54 12.958 16.420 1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 54 11.770 16.605 2.357 1.00 0.00 H new ATOM 0 HD23 LEU A 54 11.623 15.255 1.207 1.00 0.00 H new ATOM 497 N ARG A 55 8.840 19.450 -1.460 1.00 0.00 N ATOM 498 CA ARG A 55 8.540 20.850 -1.850 1.00 0.00 C ATOM 499 C ARG A 55 7.600 20.900 -3.070 1.00 0.00 C ATOM 500 O ARG A 55 6.450 21.320 -2.950 1.00 0.00 O ATOM 501 CB ARG A 55 9.900 21.530 -2.070 1.00 0.00 C ATOM 502 CG ARG A 55 9.830 23.050 -2.260 1.00 0.00 C ATOM 503 CD ARG A 55 9.600 23.480 -3.710 1.00 0.00 C ATOM 504 NE ARG A 55 9.130 24.870 -3.740 1.00 0.00 N ATOM 505 CZ ARG A 55 8.960 25.620 -4.840 1.00 0.00 C ATOM 506 NH1 ARG A 55 9.310 25.180 -6.040 1.00 0.00 N ATOM 507 NH2 ARG A 55 8.250 26.730 -4.790 1.00 0.00 N ATOM 0 H ARG A 55 9.519 18.999 -2.073 1.00 0.00 H new ATOM 0 HA ARG A 55 7.991 21.388 -1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 55 10.542 21.313 -1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 55 10.375 21.089 -2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 55 9.026 23.448 -1.641 1.00 0.00 H new ATOM 0 HG3 ARG A 55 10.758 23.495 -1.902 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.525 23.385 -4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 55 8.866 22.827 -4.182 1.00 0.00 H new ATOM 0 HE ARG A 55 8.913 25.306 -2.844 1.00 0.00 H new ATOM 0 HH11 ARG A 55 9.719 24.251 -6.143 1.00 0.00 H new ATOM 0 HH12 ARG A 55 9.170 25.770 -6.860 1.00 0.00 H new ATOM 0 HH21 ARG A 55 7.825 27.024 -3.911 1.00 0.00 H new ATOM 0 HH22 ARG A 55 8.126 27.294 -5.631 1.00 0.00 H new ATOM 514 N ARG A 56 8.040 20.270 -4.140 1.00 0.00 N ATOM 515 CA ARG A 56 7.410 20.320 -5.470 1.00 0.00 C ATOM 516 C ARG A 56 5.990 19.730 -5.620 1.00 0.00 C ATOM 517 O ARG A 56 5.390 19.880 -6.680 1.00 0.00 O ATOM 518 CB ARG A 56 8.370 19.700 -6.490 1.00 0.00 C ATOM 519 CG ARG A 56 9.540 20.610 -6.870 1.00 0.00 C ATOM 520 CD ARG A 56 10.510 19.830 -7.750 1.00 0.00 C ATOM 521 NE ARG A 56 11.320 20.750 -8.550 1.00 0.00 N ATOM 522 CZ ARG A 56 12.420 20.460 -9.240 1.00 0.00 C ATOM 523 NH1 ARG A 56 12.960 19.250 -9.230 1.00 0.00 N ATOM 524 NH2 ARG A 56 12.770 21.260 -10.230 1.00 0.00 N ATOM 0 H ARG A 56 8.875 19.685 -4.121 1.00 0.00 H new ATOM 0 HA ARG A 56 7.235 21.380 -5.651 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.764 18.768 -6.084 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.813 19.445 -7.391 1.00 0.00 H new ATOM 0 HG2 ARG A 56 9.176 21.490 -7.400 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.048 20.965 -5.973 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.157 19.210 -7.129 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.957 19.157 -8.405 1.00 0.00 H new ATOM 0 HE ARG A 56 11.007 21.720 -8.582 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.531 18.505 -8.681 1.00 0.00 H new ATOM 0 HH12 ARG A 56 13.804 19.064 -9.771 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.202 22.078 -10.450 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.609 21.060 -10.775 1.00 0.00 H new ATOM 531 N LEU A 57 5.510 19.010 -4.600 1.00 0.00 N ATOM 532 CA LEU A 57 4.120 18.520 -4.530 1.00 0.00 C ATOM 533 C LEU A 57 3.040 19.570 -4.220 1.00 0.00 C ATOM 534 O LEU A 57 1.970 19.560 -4.830 1.00 0.00 O ATOM 535 CB LEU A 57 3.990 17.390 -3.510 1.00 0.00 C ATOM 536 CG LEU A 57 4.460 16.080 -4.120 1.00 0.00 C ATOM 537 CD1 LEU A 57 4.700 15.030 -3.040 1.00 0.00 C ATOM 538 CD2 LEU A 57 3.470 15.570 -5.170 1.00 0.00 C ATOM 0 H LEU A 57 6.075 18.747 -3.793 1.00 0.00 H new ATOM 0 HA LEU A 57 3.928 18.179 -5.547 1.00 0.00 H new ATOM 0 HB2 LEU A 57 4.581 17.620 -2.623 1.00 0.00 H new ATOM 0 HB3 LEU A 57 2.953 17.299 -3.187 1.00 0.00 H new ATOM 0 HG LEU A 57 5.408 16.269 -4.623 1.00 0.00 H new ATOM 0 HD11 LEU A 57 5.036 14.102 -3.503 1.00 0.00 H new ATOM 0 HD12 LEU A 57 5.463 15.387 -2.348 1.00 0.00 H new ATOM 0 HD13 LEU A 57 3.773 14.849 -2.496 1.00 0.00 H new ATOM 0 HD21 LEU A 57 3.834 14.632 -5.588 1.00 0.00 H new ATOM 0 HD22 LEU A 57 2.498 15.407 -4.705 1.00 0.00 H new ATOM 0 HD23 LEU A 57 3.372 16.308 -5.966 1.00 0.00 H new ATOM 540 N GLU A 58 3.340 20.400 -3.230 1.00 0.00 N ATOM 541 CA GLU A 58 2.370 21.230 -2.480 1.00 0.00 C ATOM 542 C GLU A 58 1.250 21.910 -3.260 1.00 0.00 C ATOM 543 O GLU A 58 0.090 21.760 -2.890 1.00 0.00 O ATOM 544 CB GLU A 58 3.170 22.210 -1.620 1.00 0.00 C ATOM 545 CG GLU A 58 3.670 21.540 -0.350 1.00 0.00 C ATOM 546 CD GLU A 58 5.030 20.860 -0.450 1.00 0.00 C ATOM 547 OE1 GLU A 58 5.090 19.730 -0.990 1.00 0.00 O ATOM 548 OE2 GLU A 58 6.000 21.520 -0.050 1.00 0.00 O ATOM 0 H GLU A 58 4.298 20.528 -2.905 1.00 0.00 H new ATOM 0 HA GLU A 58 1.784 20.535 -1.878 1.00 0.00 H new ATOM 0 HB2 GLU A 58 4.016 22.593 -2.191 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.546 23.066 -1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.717 22.290 0.440 1.00 0.00 H new ATOM 0 HG3 GLU A 58 2.935 20.797 -0.040 1.00 0.00 H new ATOM 550 N MET A 59 1.570 22.490 -4.420 1.00 0.00 N ATOM 551 CA MET A 59 0.610 23.160 -5.300 1.00 0.00 C ATOM 552 C MET A 59 -0.580 22.320 -5.810 1.00 0.00 C ATOM 553 O MET A 59 -1.620 22.900 -6.100 1.00 0.00 O ATOM 554 CB MET A 59 1.410 23.720 -6.470 1.00 0.00 C ATOM 555 CG MET A 59 2.010 25.080 -6.120 1.00 0.00 C ATOM 556 SD MET A 59 2.770 25.940 -7.550 1.00 0.00 S ATOM 557 CE MET A 59 3.560 27.310 -6.730 1.00 0.00 C ATOM 0 H MET A 59 2.524 22.507 -4.781 1.00 0.00 H new ATOM 0 HA MET A 59 0.116 23.925 -4.700 1.00 0.00 H new ATOM 0 HB2 MET A 59 2.206 23.025 -6.737 1.00 0.00 H new ATOM 0 HB3 MET A 59 0.765 23.817 -7.343 1.00 0.00 H new ATOM 0 HG2 MET A 59 1.230 25.714 -5.699 1.00 0.00 H new ATOM 0 HG3 MET A 59 2.765 24.946 -5.345 1.00 0.00 H new ATOM 0 HE1 MET A 59 4.113 27.901 -7.460 1.00 0.00 H new ATOM 0 HE2 MET A 59 2.804 27.935 -6.255 1.00 0.00 H new ATOM 0 HE3 MET A 59 4.247 26.933 -5.973 1.00 0.00 H new ATOM 559 N TYR A 60 -0.390 21.010 -5.980 1.00 0.00 N ATOM 560 CA TYR A 60 -1.410 20.110 -6.550 1.00 0.00 C ATOM 561 C TYR A 60 -1.800 18.910 -5.680 1.00 0.00 C ATOM 562 O TYR A 60 -2.710 18.160 -6.020 1.00 0.00 O ATOM 563 CB TYR A 60 -1.000 19.690 -7.970 1.00 0.00 C ATOM 564 CG TYR A 60 0.420 19.160 -8.120 1.00 0.00 C ATOM 565 CD1 TYR A 60 1.480 20.060 -8.350 1.00 0.00 C ATOM 566 CD2 TYR A 60 0.640 17.780 -7.940 1.00 0.00 C ATOM 567 CE1 TYR A 60 2.800 19.570 -8.360 1.00 0.00 C ATOM 568 CE2 TYR A 60 1.960 17.290 -7.960 1.00 0.00 C ATOM 569 CZ TYR A 60 3.020 18.190 -8.150 1.00 0.00 C ATOM 570 OH TYR A 60 4.280 17.740 -7.930 1.00 0.00 O ATOM 0 H TYR A 60 0.477 20.536 -5.727 1.00 0.00 H new ATOM 0 HA TYR A 60 -2.330 20.693 -6.589 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -1.693 18.923 -8.316 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -1.119 20.548 -8.631 1.00 0.00 H new ATOM 0 HD1 TYR A 60 1.283 21.109 -8.516 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -0.192 17.108 -7.789 1.00 0.00 H new ATOM 0 HE1 TYR A 60 3.632 20.239 -8.526 1.00 0.00 H new ATOM 0 HE2 TYR A 60 2.154 16.235 -7.831 1.00 0.00 H new ATOM 0 HH TYR A 60 4.809 18.445 -7.503 1.00 0.00 H new ATOM 573 N CYS A 61 -0.980 18.640 -4.660 1.00 0.00 N ATOM 574 CA CYS A 61 -1.400 18.020 -3.390 1.00 0.00 C ATOM 575 C CYS A 61 -2.500 18.910 -2.750 1.00 0.00 C ATOM 576 O CYS A 61 -3.650 18.880 -3.170 1.00 0.00 O ATOM 577 CB CYS A 61 -0.120 17.920 -2.540 1.00 0.00 C ATOM 578 SG CYS A 61 -0.260 17.360 -0.800 1.00 0.00 S ATOM 0 H CYS A 61 0.018 18.849 -4.690 1.00 0.00 H new ATOM 0 HA CYS A 61 -1.836 17.027 -3.500 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.564 17.243 -3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.350 18.903 -2.534 1.00 0.00 H new ATOM 580 N ALA A 62 -2.130 19.540 -1.650 1.00 0.00 N ATOM 581 CA ALA A 62 -2.650 20.810 -1.120 1.00 0.00 C ATOM 582 C ALA A 62 -1.510 21.430 -0.290 1.00 0.00 C ATOM 583 O ALA A 62 -0.730 20.690 0.320 1.00 0.00 O ATOM 584 CB ALA A 62 -3.890 20.610 -0.250 1.00 0.00 C ATOM 0 H ALA A 62 -1.401 19.155 -1.049 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.959 21.459 -1.940 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.236 21.576 0.118 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.678 20.143 -0.841 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.642 19.968 0.595 1.00 0.00 H new ATOM 586 N PRO A 63 -1.320 22.760 -0.340 1.00 0.00 N ATOM 587 CA PRO A 63 -0.160 23.420 0.280 1.00 0.00 C ATOM 588 C PRO A 63 -0.140 23.440 1.820 1.00 0.00 C ATOM 589 O PRO A 63 0.910 23.700 2.400 1.00 0.00 O ATOM 590 CB PRO A 63 -0.180 24.830 -0.310 1.00 0.00 C ATOM 591 CG PRO A 63 -1.660 25.100 -0.590 1.00 0.00 C ATOM 592 CD PRO A 63 -2.170 23.740 -1.060 1.00 0.00 C ATOM 0 HA PRO A 63 0.748 22.859 0.058 1.00 0.00 H new ATOM 0 HB2 PRO A 63 0.233 25.559 0.387 1.00 0.00 H new ATOM 0 HB3 PRO A 63 0.415 24.889 -1.222 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -2.184 25.442 0.302 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -1.794 25.867 -1.352 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -3.224 23.605 -0.818 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -2.074 23.631 -2.140 1.00 0.00 H new ATOM 593 N LEU A 64 -1.240 23.030 2.450 1.00 0.00 N ATOM 594 CA LEU A 64 -1.780 23.640 3.680 1.00 0.00 C ATOM 595 C LEU A 64 -1.930 25.170 3.510 1.00 0.00 C ATOM 596 O LEU A 64 -3.040 25.640 3.250 1.00 0.00 O ATOM 597 CB LEU A 64 -0.950 23.250 4.920 1.00 0.00 C ATOM 598 CG LEU A 64 -1.690 23.520 6.230 1.00 0.00 C ATOM 599 CD1 LEU A 64 -2.830 22.520 6.440 1.00 0.00 C ATOM 600 CD2 LEU A 64 -0.710 23.410 7.400 1.00 0.00 C ATOM 0 H LEU A 64 -1.800 22.245 2.117 1.00 0.00 H new ATOM 0 HA LEU A 64 -2.779 23.240 3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -0.693 22.192 4.863 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.013 23.806 4.915 1.00 0.00 H new ATOM 0 HG LEU A 64 -2.113 24.523 6.180 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -3.337 22.738 7.380 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.541 22.600 5.617 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -2.425 21.508 6.472 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.236 23.602 8.335 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.283 22.407 7.424 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.088 24.142 7.276 1.00 0.00 H new ATOM 602 N LYS A 65 -0.820 25.900 3.610 1.00 0.00 N ATOM 603 CA LYS A 65 -0.710 27.290 3.140 1.00 0.00 C ATOM 604 C LYS A 65 0.300 27.690 2.040 1.00 0.00 C ATOM 605 O LYS A 65 -0.100 28.350 1.080 1.00 0.00 O ATOM 606 CB LYS A 65 -0.670 28.270 4.340 1.00 0.00 C ATOM 607 CG LYS A 65 -2.020 28.460 5.030 1.00 0.00 C ATOM 608 CD LYS A 65 -3.040 29.170 4.140 1.00 0.00 C ATOM 609 CE LYS A 65 -4.370 29.370 4.880 1.00 0.00 C ATOM 610 NZ LYS A 65 -5.320 30.060 4.000 1.00 0.00 N ATOM 0 H LYS A 65 0.041 25.543 4.024 1.00 0.00 H new ATOM 0 HA LYS A 65 -1.629 27.371 2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 65 0.052 27.905 5.070 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -0.311 29.239 3.993 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -2.414 27.487 5.323 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -1.879 29.036 5.945 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -2.645 30.136 3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -3.207 28.586 3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -4.776 28.406 5.187 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -4.210 29.952 5.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -6.221 30.196 4.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -4.932 30.986 3.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -5.481 29.488 3.146 1.00 0.00 H new ATOM 614 N PRO A 66 1.570 27.270 2.120 1.00 0.00 N ATOM 615 CA PRO A 66 2.640 27.670 1.190 1.00 0.00 C ATOM 616 C PRO A 66 2.660 26.890 -0.130 1.00 0.00 C ATOM 617 O PRO A 66 2.920 25.690 -0.200 1.00 0.00 O ATOM 618 CB PRO A 66 3.930 27.480 1.990 1.00 0.00 C ATOM 619 CG PRO A 66 3.610 26.330 2.940 1.00 0.00 C ATOM 620 CD PRO A 66 2.120 26.510 3.240 1.00 0.00 C ATOM 0 HA PRO A 66 2.492 28.697 0.857 1.00 0.00 H new ATOM 0 HB2 PRO A 66 4.771 27.238 1.340 1.00 0.00 H new ATOM 0 HB3 PRO A 66 4.198 28.385 2.535 1.00 0.00 H new ATOM 0 HG2 PRO A 66 3.812 25.363 2.480 1.00 0.00 H new ATOM 0 HG3 PRO A 66 4.210 26.382 3.848 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.623 25.545 3.338 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.973 27.041 4.181 1.00 0.00 H new ATOM 621 N ALA A 67 2.330 27.640 -1.170 1.00 0.00 N ATOM 622 CA ALA A 67 2.250 27.140 -2.560 1.00 0.00 C ATOM 623 C ALA A 67 3.640 26.890 -3.170 1.00 0.00 C ATOM 624 O ALA A 67 4.390 27.810 -3.470 1.00 0.00 O ATOM 625 CB ALA A 67 1.440 28.130 -3.410 1.00 0.00 C ATOM 0 H ALA A 67 2.104 28.631 -1.085 1.00 0.00 H new ATOM 0 HA ALA A 67 1.744 26.175 -2.548 1.00 0.00 H new ATOM 0 HB1 ALA A 67 1.379 27.765 -4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.435 28.226 -2.999 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.930 29.104 -3.400 1.00 0.00 H new ATOM 627 N LYS A 68 4.010 25.610 -3.150 1.00 0.00 N ATOM 628 CA LYS A 68 5.350 25.140 -3.530 1.00 0.00 C ATOM 629 C LYS A 68 5.300 24.100 -4.660 1.00 0.00 C ATOM 630 O LYS A 68 4.530 23.140 -4.580 1.00 0.00 O ATOM 631 CB LYS A 68 6.040 24.560 -2.290 1.00 0.00 C ATOM 632 CG LYS A 68 6.280 25.600 -1.200 1.00 0.00 C ATOM 633 CD LYS A 68 6.390 24.960 0.190 1.00 0.00 C ATOM 634 CE LYS A 68 7.760 24.340 0.480 1.00 0.00 C ATOM 635 NZ LYS A 68 7.610 23.320 1.520 1.00 0.00 N ATOM 0 H LYS A 68 3.383 24.857 -2.866 1.00 0.00 H new ATOM 0 HA LYS A 68 5.919 25.987 -3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.430 23.752 -1.886 1.00 0.00 H new ATOM 0 HB3 LYS A 68 6.994 24.122 -2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 68 7.195 26.151 -1.419 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.464 26.323 -1.203 1.00 0.00 H new ATOM 0 HD2 LYS A 68 6.177 25.716 0.945 1.00 0.00 H new ATOM 0 HD3 LYS A 68 5.625 24.189 0.286 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.172 23.896 -0.426 1.00 0.00 H new ATOM 0 HE3 LYS A 68 8.460 25.109 0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 8.482 22.756 1.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 7.431 23.781 2.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 6.811 22.698 1.283 1.00 0.00 H new ATOM 639 N SER A 69 6.010 24.410 -5.750 1.00 0.00 N ATOM 640 CA SER A 69 6.220 23.540 -6.940 1.00 0.00 C ATOM 641 C SER A 69 7.110 24.200 -8.000 1.00 0.00 C ATOM 642 O SER A 69 7.150 25.420 -8.130 1.00 0.00 O ATOM 643 CB SER A 69 4.920 23.090 -7.620 1.00 0.00 C ATOM 644 OG SER A 69 5.180 21.920 -8.410 1.00 0.00 O ATOM 0 H SER A 69 6.480 25.311 -5.843 1.00 0.00 H new ATOM 0 HA SER A 69 6.717 22.660 -6.531 1.00 0.00 H new ATOM 0 HB2 SER A 69 4.159 22.875 -6.870 1.00 0.00 H new ATOM 0 HB3 SER A 69 4.530 23.889 -8.250 1.00 0.00 H new ATOM 0 HG SER A 69 5.425 21.176 -7.821 1.00 0.00 H new ATOM 647 N ALA A 70 7.790 23.330 -8.750 1.00 0.00 N ATOM 648 CA ALA A 70 8.850 23.610 -9.750 1.00 0.00 C ATOM 649 C ALA A 70 9.170 22.280 -10.470 1.00 0.00 C ATOM 650 O ALA A 70 10.150 22.190 -11.240 1.00 0.00 O ATOM 651 CB ALA A 70 10.120 24.140 -9.060 1.00 0.00 C ATOM 652 OXT ALA A 70 8.510 21.270 -10.140 1.00 0.00 O ATOM 0 H ALA A 70 7.607 22.329 -8.676 1.00 0.00 H new ATOM 0 HA ALA A 70 8.509 24.368 -10.455 1.00 0.00 H new ATOM 0 HB1 ALA A 70 10.885 24.339 -9.810 1.00 0.00 H new ATOM 0 HB2 ALA A 70 9.887 25.061 -8.526 1.00 0.00 H new ATOM 0 HB3 ALA A 70 10.489 23.395 -8.355 1.00 0.00 H new