USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 0 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 31 SER OG : rot -177:sc= 0.984 USER MOD Set 1.2: A 34 THR OG1 : rot 132:sc= 1.12 USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 21 SER OG : rot 138:sc= 0.0152 USER MOD Single : A 5 THR OG1 : rot 45:sc= 0.161 USER MOD Single : A 7 TYR OH : rot -115:sc= 0.45 USER MOD Single : A 12 TYR OH : rot -14:sc= 1.25 USER MOD Single : A 16 SER OG : rot 32:sc= 0.816 USER MOD Single : A 18 GLN : amide:sc= -0.698 K(o=-0.7,f=-2.5) USER MOD Single : A 19 THR OG1 : rot -60:sc= 0.805 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.242 F(o=-0.91,f=-0.24) USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0503 F(o=-1.2,f=-0.05) USER MOD Single : A 28 SER OG : rot -53:sc= 1.25 USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.0035) USER MOD Single : A 33 LYS NZ :NH3+ -115:sc= 0.0178 (180deg=-0.333) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -138:sc= -0.24 (180deg=-2.17!) USER MOD Single : A 46 ASN : amide:sc= -0.597 X(o=-0.6,f=-0.6) USER MOD Single : A 47 TYR OH : rot -21:sc= -2.57! USER MOD ----------------------------------------------------------------- ATOM 25 N VAL A 4 7.390 4.260 2.920 1.00 0.00 N ATOM 26 CA VAL A 4 7.810 3.490 1.730 1.00 0.00 C ATOM 27 C VAL A 4 6.890 4.030 0.610 1.00 0.00 C ATOM 28 O VAL A 4 5.720 4.340 0.860 1.00 0.00 O ATOM 29 CB VAL A 4 7.490 2.050 2.310 1.00 0.00 C ATOM 30 CG1 VAL A 4 6.390 1.290 1.510 1.00 0.00 C ATOM 31 CG2 VAL A 4 8.640 1.010 2.330 1.00 0.00 C ATOM 0 HA VAL A 4 8.817 3.526 1.314 1.00 0.00 H new ATOM 0 HB VAL A 4 7.212 2.342 3.323 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.222 0.312 1.962 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.463 1.864 1.530 1.00 0.00 H new ATOM 0 HG13 VAL A 4 6.714 1.161 0.477 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.276 0.073 2.752 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.992 0.837 1.313 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.461 1.388 2.939 1.00 0.00 H new ATOM 32 N THR A 5 7.450 4.260 -0.580 1.00 0.00 N ATOM 33 CA THR A 5 6.750 4.680 -1.840 1.00 0.00 C ATOM 34 C THR A 5 5.770 3.540 -2.160 1.00 0.00 C ATOM 35 O THR A 5 6.190 2.490 -2.630 1.00 0.00 O ATOM 36 CB THR A 5 7.910 4.800 -2.910 1.00 0.00 C ATOM 37 OG1 THR A 5 8.850 3.750 -2.770 1.00 0.00 O ATOM 38 CG2 THR A 5 8.720 6.180 -2.770 1.00 0.00 C ATOM 0 H THR A 5 8.455 4.159 -0.719 1.00 0.00 H new ATOM 0 HA THR A 5 6.194 5.616 -1.795 1.00 0.00 H new ATOM 0 HB THR A 5 7.419 4.753 -3.882 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.376 2.901 -2.648 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.506 6.219 -3.524 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.038 7.018 -2.913 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.166 6.241 -1.777 1.00 0.00 H new ATOM 39 N LEU A 6 4.530 3.640 -1.630 1.00 0.00 N ATOM 40 CA LEU A 6 3.390 2.640 -1.800 1.00 0.00 C ATOM 41 C LEU A 6 3.230 1.900 -3.120 1.00 0.00 C ATOM 42 O LEU A 6 2.670 0.800 -3.110 1.00 0.00 O ATOM 43 CB LEU A 6 2.040 3.320 -1.390 1.00 0.00 C ATOM 44 CG LEU A 6 1.690 3.440 0.140 1.00 0.00 C ATOM 45 CD1 LEU A 6 0.660 4.510 0.670 1.00 0.00 C ATOM 46 CD2 LEU A 6 1.170 2.050 0.490 1.00 0.00 C ATOM 0 H LEU A 6 4.261 4.435 -1.050 1.00 0.00 H new ATOM 0 HA LEU A 6 3.686 1.829 -1.135 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.035 4.326 -1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.232 2.769 -1.872 1.00 0.00 H new ATOM 0 HG LEU A 6 2.599 3.804 0.619 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.567 4.420 1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.012 5.510 0.418 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.312 4.340 0.207 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.894 2.020 1.544 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.296 1.824 -0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.948 1.311 0.297 1.00 0.00 H new ATOM 47 N TYR A 7 3.860 2.380 -4.190 1.00 0.00 N ATOM 48 CA TYR A 7 4.070 1.600 -5.430 1.00 0.00 C ATOM 49 C TYR A 7 4.750 0.240 -5.120 1.00 0.00 C ATOM 50 O TYR A 7 4.350 -0.800 -5.640 1.00 0.00 O ATOM 51 CB TYR A 7 4.980 2.260 -6.500 1.00 0.00 C ATOM 52 CG TYR A 7 4.430 3.660 -6.810 1.00 0.00 C ATOM 53 CD1 TYR A 7 4.790 4.760 -5.980 1.00 0.00 C ATOM 54 CD2 TYR A 7 3.420 3.790 -7.800 1.00 0.00 C ATOM 55 CE1 TYR A 7 4.120 5.990 -6.140 1.00 0.00 C ATOM 56 CE2 TYR A 7 2.770 5.020 -7.970 1.00 0.00 C ATOM 57 CZ TYR A 7 3.120 6.110 -7.130 1.00 0.00 C ATOM 58 OH TYR A 7 2.450 7.280 -7.270 1.00 0.00 O ATOM 0 H TYR A 7 4.245 3.324 -4.232 1.00 0.00 H new ATOM 0 HA TYR A 7 3.059 1.513 -5.829 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.005 2.328 -6.136 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.003 1.653 -7.405 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.567 4.653 -5.237 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.154 2.946 -8.419 1.00 0.00 H new ATOM 0 HE1 TYR A 7 4.369 6.832 -5.512 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.012 5.137 -8.731 1.00 0.00 H new ATOM 0 HH TYR A 7 1.506 7.146 -7.043 1.00 0.00 H new ATOM 59 N ASP A 8 5.620 0.250 -4.110 1.00 0.00 N ATOM 60 CA ASP A 8 6.250 -0.960 -3.550 1.00 0.00 C ATOM 61 C ASP A 8 5.250 -2.020 -3.040 1.00 0.00 C ATOM 62 O ASP A 8 5.260 -3.130 -3.570 1.00 0.00 O ATOM 63 CB ASP A 8 7.280 -0.560 -2.420 1.00 0.00 C ATOM 64 CG ASP A 8 7.830 -1.750 -1.650 1.00 0.00 C ATOM 65 OD1 ASP A 8 8.790 -2.370 -2.150 1.00 0.00 O ATOM 66 OD2 ASP A 8 7.260 -2.000 -0.570 1.00 0.00 O ATOM 0 H ASP A 8 5.916 1.109 -3.646 1.00 0.00 H new ATOM 0 HA ASP A 8 6.775 -1.440 -4.376 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.109 -0.015 -2.872 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.794 0.121 -1.721 1.00 0.00 H new ATOM 67 N VAL A 9 4.290 -1.610 -2.210 1.00 0.00 N ATOM 68 CA VAL A 9 3.200 -2.470 -1.760 1.00 0.00 C ATOM 69 C VAL A 9 2.340 -3.000 -2.930 1.00 0.00 C ATOM 70 O VAL A 9 2.310 -4.210 -3.190 1.00 0.00 O ATOM 71 CB VAL A 9 2.330 -1.760 -0.680 1.00 0.00 C ATOM 72 CG1 VAL A 9 1.100 -2.580 -0.270 1.00 0.00 C ATOM 73 CG2 VAL A 9 3.170 -1.410 0.560 1.00 0.00 C ATOM 0 H VAL A 9 4.249 -0.664 -1.830 1.00 0.00 H new ATOM 0 HA VAL A 9 3.658 -3.344 -1.297 1.00 0.00 H new ATOM 0 HB VAL A 9 1.965 -0.841 -1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.534 -2.034 0.484 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.470 -2.752 -1.143 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.421 -3.538 0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.539 -0.915 1.299 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.584 -2.323 0.989 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.983 -0.743 0.272 1.00 0.00 H new ATOM 74 N ALA A 10 2.080 -2.060 -3.820 1.00 0.00 N ATOM 75 CA ALA A 10 1.250 -2.210 -5.020 1.00 0.00 C ATOM 76 C ALA A 10 1.780 -3.310 -5.960 1.00 0.00 C ATOM 77 O ALA A 10 1.150 -4.350 -6.080 1.00 0.00 O ATOM 78 CB ALA A 10 1.130 -0.880 -5.790 1.00 0.00 C ATOM 0 H ALA A 10 2.459 -1.117 -3.728 1.00 0.00 H new ATOM 0 HA ALA A 10 0.261 -2.509 -4.673 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.509 -1.026 -6.674 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.675 -0.127 -5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.122 -0.545 -6.095 1.00 0.00 H new ATOM 79 N GLU A 11 3.050 -3.160 -6.330 1.00 0.00 N ATOM 80 CA GLU A 11 3.830 -4.070 -7.170 1.00 0.00 C ATOM 81 C GLU A 11 4.110 -5.450 -6.550 1.00 0.00 C ATOM 82 O GLU A 11 3.950 -6.460 -7.240 1.00 0.00 O ATOM 83 CB GLU A 11 5.160 -3.460 -7.650 1.00 0.00 C ATOM 84 CG GLU A 11 5.100 -2.480 -8.840 1.00 0.00 C ATOM 85 CD GLU A 11 4.480 -1.120 -8.520 1.00 0.00 C ATOM 86 OE1 GLU A 11 3.230 -1.010 -8.570 1.00 0.00 O ATOM 87 OE2 GLU A 11 5.290 -0.200 -8.300 1.00 0.00 O ATOM 0 H GLU A 11 3.596 -2.351 -6.034 1.00 0.00 H new ATOM 0 HA GLU A 11 3.171 -4.225 -8.024 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.616 -2.940 -6.808 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.828 -4.278 -7.920 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.111 -2.323 -9.215 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.530 -2.943 -9.645 1.00 0.00 H new ATOM 88 N TYR A 12 4.420 -5.480 -5.250 1.00 0.00 N ATOM 89 CA TYR A 12 4.690 -6.730 -4.510 1.00 0.00 C ATOM 90 C TYR A 12 3.420 -7.610 -4.440 1.00 0.00 C ATOM 91 O TYR A 12 3.470 -8.830 -4.540 1.00 0.00 O ATOM 92 CB TYR A 12 5.160 -6.460 -3.080 1.00 0.00 C ATOM 93 CG TYR A 12 5.800 -7.660 -2.400 1.00 0.00 C ATOM 94 CD1 TYR A 12 4.970 -8.440 -1.590 1.00 0.00 C ATOM 95 CD2 TYR A 12 7.210 -7.790 -2.360 1.00 0.00 C ATOM 96 CE1 TYR A 12 5.550 -9.340 -0.650 1.00 0.00 C ATOM 97 CE2 TYR A 12 7.790 -8.700 -1.460 1.00 0.00 C ATOM 98 CZ TYR A 12 6.950 -9.450 -0.610 1.00 0.00 C ATOM 99 OH TYR A 12 7.530 -10.330 0.260 1.00 0.00 O ATOM 0 H TYR A 12 4.492 -4.641 -4.675 1.00 0.00 H new ATOM 0 HA TYR A 12 5.481 -7.245 -5.055 1.00 0.00 H new ATOM 0 HB2 TYR A 12 5.876 -5.639 -3.093 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.308 -6.130 -2.485 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.896 -8.361 -1.676 1.00 0.00 H new ATOM 0 HD2 TYR A 12 7.832 -7.197 -3.014 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.929 -9.923 0.015 1.00 0.00 H new ATOM 0 HE2 TYR A 12 8.862 -8.823 -1.420 1.00 0.00 H new ATOM 0 HH TYR A 12 6.868 -10.620 0.922 1.00 0.00 H new ATOM 100 N ALA A 13 2.290 -6.910 -4.320 1.00 0.00 N ATOM 101 CA ALA A 13 0.940 -7.510 -4.240 1.00 0.00 C ATOM 102 C ALA A 13 0.350 -7.710 -5.660 1.00 0.00 C ATOM 103 O ALA A 13 -0.710 -8.320 -5.830 1.00 0.00 O ATOM 104 CB ALA A 13 0.010 -6.580 -3.450 1.00 0.00 C ATOM 0 H ALA A 13 2.278 -5.891 -4.274 1.00 0.00 H new ATOM 0 HA ALA A 13 1.021 -8.476 -3.742 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.984 -7.023 -3.392 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.404 -6.440 -2.444 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.052 -5.615 -3.953 1.00 0.00 H new ATOM 105 N GLY A 14 0.920 -6.980 -6.620 1.00 0.00 N ATOM 106 CA GLY A 14 0.670 -7.080 -8.080 1.00 0.00 C ATOM 107 C GLY A 14 -0.630 -6.370 -8.520 1.00 0.00 C ATOM 108 O GLY A 14 -1.170 -6.660 -9.590 1.00 0.00 O ATOM 0 H GLY A 14 1.608 -6.260 -6.400 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.514 -6.647 -8.618 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.617 -8.131 -8.363 1.00 0.00 H new ATOM 109 N VAL A 15 -1.050 -5.360 -7.750 1.00 0.00 N ATOM 110 CA VAL A 15 -2.350 -4.670 -7.880 1.00 0.00 C ATOM 111 C VAL A 15 -2.140 -3.160 -8.180 1.00 0.00 C ATOM 112 O VAL A 15 -1.200 -2.530 -7.670 1.00 0.00 O ATOM 113 CB VAL A 15 -3.180 -5.010 -6.610 1.00 0.00 C ATOM 114 CG1 VAL A 15 -2.600 -4.400 -5.320 1.00 0.00 C ATOM 115 CG2 VAL A 15 -4.700 -4.820 -6.710 1.00 0.00 C ATOM 0 H VAL A 15 -0.480 -4.984 -6.993 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.929 -5.014 -8.737 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.063 -6.092 -6.545 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.228 -4.676 -4.473 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.590 -4.777 -5.162 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.572 -3.314 -5.412 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.164 -5.090 -5.761 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.922 -3.778 -6.939 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.095 -5.457 -7.501 1.00 0.00 H new ATOM 116 N SER A 16 -2.790 -2.740 -9.260 1.00 0.00 N ATOM 117 CA SER A 16 -2.940 -1.330 -9.800 1.00 0.00 C ATOM 118 C SER A 16 -2.860 -0.290 -8.640 1.00 0.00 C ATOM 119 O SER A 16 -3.780 -0.270 -7.820 1.00 0.00 O ATOM 120 CB SER A 16 -4.320 -1.200 -10.550 1.00 0.00 C ATOM 121 OG SER A 16 -5.330 -1.590 -9.620 1.00 0.00 O ATOM 0 H SER A 16 -3.279 -3.409 -9.854 1.00 0.00 H new ATOM 0 HA SER A 16 -2.128 -1.128 -10.498 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.481 -0.177 -10.890 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.341 -1.837 -11.434 1.00 0.00 H new ATOM 0 HG SER A 16 -5.047 -1.355 -8.712 1.00 0.00 H new ATOM 122 N TYR A 17 -1.920 0.680 -8.640 1.00 0.00 N ATOM 123 CA TYR A 17 -1.690 1.660 -7.500 1.00 0.00 C ATOM 124 C TYR A 17 -2.940 2.280 -6.890 1.00 0.00 C ATOM 125 O TYR A 17 -3.040 2.350 -5.660 1.00 0.00 O ATOM 126 CB TYR A 17 -0.590 2.680 -7.860 1.00 0.00 C ATOM 127 CG TYR A 17 -0.500 3.870 -6.930 1.00 0.00 C ATOM 128 CD1 TYR A 17 0.050 3.620 -5.680 1.00 0.00 C ATOM 129 CD2 TYR A 17 -0.880 5.160 -7.370 1.00 0.00 C ATOM 130 CE1 TYR A 17 0.240 4.710 -4.810 1.00 0.00 C ATOM 131 CE2 TYR A 17 -0.660 6.250 -6.500 1.00 0.00 C ATOM 132 CZ TYR A 17 -0.100 6.010 -5.230 1.00 0.00 C ATOM 133 OH TYR A 17 0.140 7.050 -4.380 1.00 0.00 O ATOM 0 H TYR A 17 -1.284 0.825 -9.424 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.321 1.056 -6.671 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.372 2.168 -7.867 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.766 3.041 -8.873 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.324 2.618 -5.384 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -1.325 5.307 -8.343 1.00 0.00 H new ATOM 0 HE1 TYR A 17 0.646 4.549 -3.822 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.917 7.254 -6.804 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.143 7.889 -4.801 1.00 0.00 H new ATOM 134 N GLN A 18 -3.860 2.720 -7.730 1.00 0.00 N ATOM 135 CA GLN A 18 -5.120 3.250 -7.200 1.00 0.00 C ATOM 136 C GLN A 18 -6.070 2.500 -6.290 1.00 0.00 C ATOM 137 O GLN A 18 -6.620 3.100 -5.380 1.00 0.00 O ATOM 138 CB GLN A 18 -5.810 4.300 -8.180 1.00 0.00 C ATOM 139 CG GLN A 18 -6.450 3.800 -9.470 1.00 0.00 C ATOM 140 CD GLN A 18 -5.420 3.250 -10.470 1.00 0.00 C ATOM 141 OE1 GLN A 18 -4.990 2.100 -10.410 1.00 0.00 O ATOM 142 NE2 GLN A 18 -4.840 4.100 -11.310 1.00 0.00 N ATOM 0 H GLN A 18 -3.773 2.726 -8.746 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.654 3.709 -6.328 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.580 4.823 -7.612 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.057 5.040 -8.452 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -7.173 3.019 -9.233 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -7.003 4.616 -9.936 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.178 5.060 -11.379 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.057 3.793 -11.886 1.00 0.00 H new ATOM 143 N THR A 19 -5.890 1.170 -6.300 1.00 0.00 N ATOM 144 CA THR A 19 -6.370 0.300 -5.210 1.00 0.00 C ATOM 145 C THR A 19 -5.690 0.560 -3.880 1.00 0.00 C ATOM 146 O THR A 19 -6.330 0.990 -2.930 1.00 0.00 O ATOM 147 CB THR A 19 -6.090 -1.190 -5.500 1.00 0.00 C ATOM 148 OG1 THR A 19 -4.770 -1.730 -5.630 1.00 0.00 O ATOM 149 CG2 THR A 19 -7.180 -2.220 -5.880 1.00 0.00 C ATOM 0 H THR A 19 -5.415 0.671 -7.052 1.00 0.00 H new ATOM 0 HA THR A 19 -7.435 0.527 -5.155 1.00 0.00 H new ATOM 0 HB THR A 19 -6.318 -0.697 -4.555 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.305 -1.283 -6.368 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.721 -3.197 -6.032 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.915 -2.285 -5.077 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.674 -1.905 -6.799 1.00 0.00 H new ATOM 150 N VAL A 20 -4.350 0.540 -3.860 1.00 0.00 N ATOM 151 CA VAL A 20 -3.550 0.440 -2.630 1.00 0.00 C ATOM 152 C VAL A 20 -3.820 1.640 -1.700 1.00 0.00 C ATOM 153 O VAL A 20 -4.260 1.440 -0.570 1.00 0.00 O ATOM 154 CB VAL A 20 -2.050 0.160 -2.800 1.00 0.00 C ATOM 155 CG1 VAL A 20 -1.220 0.190 -1.520 1.00 0.00 C ATOM 156 CG2 VAL A 20 -1.930 -1.310 -3.270 1.00 0.00 C ATOM 0 H VAL A 20 -3.784 0.593 -4.707 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.905 -0.475 -2.156 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.681 0.936 -3.471 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -0.177 -0.021 -1.757 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.296 1.175 -1.060 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.594 -0.563 -0.826 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -0.879 -1.563 -3.407 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.367 -1.969 -2.520 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.459 -1.434 -4.215 1.00 0.00 H new ATOM 157 N SER A 21 -3.730 2.850 -2.240 1.00 0.00 N ATOM 158 CA SER A 21 -3.950 4.070 -1.450 1.00 0.00 C ATOM 159 C SER A 21 -5.330 4.180 -0.810 1.00 0.00 C ATOM 160 O SER A 21 -5.470 4.420 0.390 1.00 0.00 O ATOM 161 CB SER A 21 -3.520 5.370 -2.120 1.00 0.00 C ATOM 162 OG SER A 21 -2.190 5.240 -2.610 1.00 0.00 O ATOM 0 H SER A 21 -3.507 3.019 -3.221 1.00 0.00 H new ATOM 0 HA SER A 21 -3.250 3.930 -0.626 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.198 5.610 -2.939 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.577 6.193 -1.408 1.00 0.00 H new ATOM 0 HG SER A 21 -2.127 5.650 -3.498 1.00 0.00 H new ATOM 163 N ARG A 22 -6.280 3.660 -1.580 1.00 0.00 N ATOM 164 CA ARG A 22 -7.660 3.440 -1.130 1.00 0.00 C ATOM 165 C ARG A 22 -7.880 2.380 -0.050 1.00 0.00 C ATOM 166 O ARG A 22 -8.410 2.680 1.020 1.00 0.00 O ATOM 167 CB ARG A 22 -8.480 3.110 -2.400 1.00 0.00 C ATOM 168 CG ARG A 22 -8.730 4.320 -3.310 1.00 0.00 C ATOM 169 CD ARG A 22 -9.780 3.990 -4.460 1.00 0.00 C ATOM 170 NE ARG A 22 -10.120 5.110 -5.400 1.00 0.00 N ATOM 171 CZ ARG A 22 -9.260 5.960 -5.970 1.00 0.00 C ATOM 172 NH1 ARG A 22 -7.960 5.750 -6.040 1.00 0.00 N ATOM 173 NH2 ARG A 22 -9.760 6.970 -6.680 1.00 0.00 N ATOM 0 H ARG A 22 -6.117 3.375 -2.546 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.980 4.350 -0.623 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.957 2.342 -2.969 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -9.440 2.688 -2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.097 5.154 -2.712 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.789 4.638 -3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.392 3.158 -5.047 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.702 3.647 -3.991 1.00 0.00 H new ATOM 0 HE ARG A 22 -11.107 5.235 -5.627 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.559 4.899 -5.645 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.356 6.438 -6.489 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.770 7.076 -6.775 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.133 7.638 -7.129 1.00 0.00 H new ATOM 174 N VAL A 23 -7.180 1.270 -0.240 1.00 0.00 N ATOM 175 CA VAL A 23 -7.190 0.090 0.630 1.00 0.00 C ATOM 176 C VAL A 23 -6.700 0.520 2.030 1.00 0.00 C ATOM 177 O VAL A 23 -7.260 0.120 3.050 1.00 0.00 O ATOM 178 CB VAL A 23 -6.260 -0.960 0.100 1.00 0.00 C ATOM 179 CG1 VAL A 23 -6.050 -2.150 1.020 1.00 0.00 C ATOM 180 CG2 VAL A 23 -6.770 -1.550 -1.210 1.00 0.00 C ATOM 0 H VAL A 23 -6.559 1.157 -1.041 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.199 -0.319 0.673 1.00 0.00 H new ATOM 0 HB VAL A 23 -5.321 -0.419 -0.015 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.363 -2.855 0.552 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -5.630 -1.809 1.966 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.006 -2.641 1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.071 -2.307 -1.565 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.747 -2.005 -1.048 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.857 -0.760 -1.955 1.00 0.00 H new ATOM 181 N VAL A 24 -5.650 1.330 1.990 1.00 0.00 N ATOM 182 CA VAL A 24 -4.870 1.750 3.150 1.00 0.00 C ATOM 183 C VAL A 24 -5.790 2.260 4.300 1.00 0.00 C ATOM 184 O VAL A 24 -5.680 1.820 5.440 1.00 0.00 O ATOM 185 CB VAL A 24 -3.770 2.740 2.810 1.00 0.00 C ATOM 186 CG1 VAL A 24 -3.010 3.250 4.030 1.00 0.00 C ATOM 187 CG2 VAL A 24 -2.700 2.060 1.940 1.00 0.00 C ATOM 0 H VAL A 24 -5.304 1.728 1.117 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.355 0.860 3.511 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.280 3.565 2.313 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.240 3.953 3.711 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -3.702 3.752 4.706 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.544 2.410 4.546 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.915 2.778 1.701 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.269 1.219 2.484 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.156 1.700 1.017 1.00 0.00 H new ATOM 188 N ASN A 25 -6.700 3.150 3.920 1.00 0.00 N ATOM 189 CA ASN A 25 -7.750 3.630 4.840 1.00 0.00 C ATOM 190 C ASN A 25 -9.180 3.100 4.590 1.00 0.00 C ATOM 191 O ASN A 25 -10.180 3.820 4.690 1.00 0.00 O ATOM 192 CB ASN A 25 -7.630 5.130 5.150 1.00 0.00 C ATOM 193 CG ASN A 25 -6.460 5.380 6.130 1.00 0.00 C ATOM 194 OD1 ASN A 25 -6.170 4.530 7.100 1.00 0.00 O flip ATOM 195 ND2 ASN A 25 -5.670 6.300 5.950 1.00 0.00 N flip ATOM 0 H ASN A 25 -6.740 3.559 2.986 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.530 3.131 5.784 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.467 5.688 4.228 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.561 5.495 5.583 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.844 6.985 5.215 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.839 6.380 6.535 1.00 0.00 H new ATOM 196 N GLN A 26 -9.220 1.880 4.050 1.00 0.00 N ATOM 197 CA GLN A 26 -10.360 0.990 3.850 1.00 0.00 C ATOM 198 C GLN A 26 -11.490 1.540 2.930 1.00 0.00 C ATOM 199 O GLN A 26 -12.500 0.890 2.650 1.00 0.00 O ATOM 200 CB GLN A 26 -10.870 0.370 5.170 1.00 0.00 C ATOM 201 CG GLN A 26 -11.910 -0.750 5.030 1.00 0.00 C ATOM 202 CD GLN A 26 -12.180 -1.400 6.400 1.00 0.00 C ATOM 203 OE1 GLN A 26 -11.220 -2.080 7.000 1.00 0.00 O flip ATOM 204 NE2 GLN A 26 -13.280 -1.330 6.940 1.00 0.00 N flip ATOM 0 H GLN A 26 -8.362 1.448 3.707 1.00 0.00 H new ATOM 0 HA GLN A 26 -9.957 0.166 3.262 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.014 -0.023 5.718 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -11.301 1.165 5.779 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.837 -0.347 4.622 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.553 -1.502 4.327 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -14.035 -0.810 6.493 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.439 -1.792 7.835 1.00 0.00 H new ATOM 205 N ALA A 27 -11.070 2.550 2.190 1.00 0.00 N ATOM 206 CA ALA A 27 -11.860 3.370 1.260 1.00 0.00 C ATOM 207 C ALA A 27 -13.350 3.590 1.610 1.00 0.00 C ATOM 208 O ALA A 27 -14.200 3.810 0.750 1.00 0.00 O ATOM 209 CB ALA A 27 -11.710 2.760 -0.140 1.00 0.00 C ATOM 0 H ALA A 27 -10.095 2.849 2.218 1.00 0.00 H new ATOM 0 HA ALA A 27 -11.452 4.379 1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -12.286 3.346 -0.856 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -10.659 2.765 -0.428 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -12.079 1.734 -0.131 1.00 0.00 H new ATOM 210 N SER A 28 -13.570 3.790 2.910 1.00 0.00 N ATOM 211 CA SER A 28 -14.880 3.680 3.610 1.00 0.00 C ATOM 212 C SER A 28 -15.510 2.270 3.530 1.00 0.00 C ATOM 213 O SER A 28 -15.630 1.610 4.560 1.00 0.00 O ATOM 214 CB SER A 28 -15.890 4.800 3.280 1.00 0.00 C ATOM 215 OG SER A 28 -16.360 4.740 1.930 1.00 0.00 O ATOM 0 H SER A 28 -12.814 4.046 3.546 1.00 0.00 H new ATOM 0 HA SER A 28 -14.621 3.840 4.657 1.00 0.00 H new ATOM 0 HB2 SER A 28 -16.739 4.729 3.959 1.00 0.00 H new ATOM 0 HB3 SER A 28 -15.422 5.769 3.455 1.00 0.00 H new ATOM 0 HG SER A 28 -15.595 4.718 1.318 1.00 0.00 H new ATOM 216 N HIS A 29 -15.710 1.780 2.310 1.00 0.00 N ATOM 217 CA HIS A 29 -16.040 0.370 2.060 1.00 0.00 C ATOM 218 C HIS A 29 -15.270 -0.200 0.830 1.00 0.00 C ATOM 219 O HIS A 29 -15.390 0.370 -0.250 1.00 0.00 O ATOM 220 CB HIS A 29 -17.510 -0.060 1.750 1.00 0.00 C ATOM 221 CG HIS A 29 -18.410 0.260 2.970 1.00 0.00 C ATOM 222 ND1 HIS A 29 -18.400 -0.550 4.030 1.00 0.00 N ATOM 223 CD2 HIS A 29 -19.340 1.220 3.230 1.00 0.00 C ATOM 224 CE1 HIS A 29 -19.300 -0.130 4.910 1.00 0.00 C ATOM 225 NE2 HIS A 29 -19.870 0.950 4.410 1.00 0.00 N ATOM 0 H HIS A 29 -15.649 2.345 1.463 1.00 0.00 H new ATOM 0 HA HIS A 29 -15.772 -0.014 3.044 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -17.875 0.465 0.867 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -17.549 -1.126 1.526 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -19.597 2.050 2.589 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -19.525 -0.588 5.862 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -20.605 1.492 4.864 1.00 0.00 H new ATOM 226 N VAL A 30 -14.380 -1.180 1.010 1.00 0.00 N ATOM 227 CA VAL A 30 -13.730 -1.880 -0.120 1.00 0.00 C ATOM 228 C VAL A 30 -13.850 -3.420 -0.060 1.00 0.00 C ATOM 229 O VAL A 30 -14.070 -3.980 1.010 1.00 0.00 O ATOM 230 CB VAL A 30 -12.220 -1.430 0.010 1.00 0.00 C ATOM 231 CG1 VAL A 30 -11.520 -1.940 1.240 1.00 0.00 C ATOM 232 CG2 VAL A 30 -11.360 -1.790 -1.270 1.00 0.00 C ATOM 0 H VAL A 30 -14.087 -1.513 1.928 1.00 0.00 H new ATOM 0 HA VAL A 30 -14.200 -1.624 -1.069 1.00 0.00 H new ATOM 0 HB VAL A 30 -12.288 -0.346 0.103 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -10.490 -1.583 1.247 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.036 -1.577 2.129 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -11.526 -3.030 1.236 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -10.332 -1.457 -1.123 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -11.373 -2.869 -1.426 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -11.781 -1.292 -2.143 1.00 0.00 H new ATOM 233 N SER A 31 -13.750 -4.110 -1.210 1.00 0.00 N ATOM 234 CA SER A 31 -13.730 -5.600 -1.250 1.00 0.00 C ATOM 235 C SER A 31 -12.650 -6.250 -0.370 1.00 0.00 C ATOM 236 O SER A 31 -11.450 -6.020 -0.550 1.00 0.00 O ATOM 237 CB SER A 31 -13.500 -6.090 -2.690 1.00 0.00 C ATOM 238 OG SER A 31 -12.550 -5.250 -3.360 1.00 0.00 O ATOM 0 H SER A 31 -13.681 -3.669 -2.127 1.00 0.00 H new ATOM 0 HA SER A 31 -14.703 -5.899 -0.859 1.00 0.00 H new ATOM 0 HB2 SER A 31 -13.140 -7.119 -2.677 1.00 0.00 H new ATOM 0 HB3 SER A 31 -14.444 -6.089 -3.236 1.00 0.00 H new ATOM 0 HG SER A 31 -12.449 -5.546 -4.289 1.00 0.00 H new ATOM 239 N ALA A 32 -13.060 -7.290 0.370 1.00 0.00 N ATOM 240 CA ALA A 32 -12.210 -7.990 1.350 1.00 0.00 C ATOM 241 C ALA A 32 -10.960 -8.670 0.750 1.00 0.00 C ATOM 242 O ALA A 32 -9.850 -8.440 1.210 1.00 0.00 O ATOM 243 CB ALA A 32 -12.970 -9.020 2.200 1.00 0.00 C ATOM 0 H ALA A 32 -14.002 -7.675 0.306 1.00 0.00 H new ATOM 0 HA ALA A 32 -11.874 -7.175 1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -12.281 -9.495 2.898 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -13.762 -8.519 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -13.407 -9.778 1.549 1.00 0.00 H new ATOM 244 N LYS A 33 -11.150 -9.510 -0.270 1.00 0.00 N ATOM 245 CA LYS A 33 -10.020 -10.210 -0.920 1.00 0.00 C ATOM 246 C LYS A 33 -8.820 -9.310 -1.300 1.00 0.00 C ATOM 247 O LYS A 33 -7.690 -9.580 -0.890 1.00 0.00 O ATOM 248 CB LYS A 33 -10.360 -11.100 -2.130 1.00 0.00 C ATOM 249 CG LYS A 33 -9.220 -11.980 -2.660 1.00 0.00 C ATOM 250 CD LYS A 33 -8.830 -13.050 -1.610 1.00 0.00 C ATOM 251 CE LYS A 33 -7.390 -13.600 -1.720 1.00 0.00 C ATOM 252 NZ LYS A 33 -6.400 -12.530 -1.560 1.00 0.00 N ATOM 0 H LYS A 33 -12.064 -9.726 -0.667 1.00 0.00 H new ATOM 0 HA LYS A 33 -9.731 -10.869 -0.101 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -11.194 -11.746 -1.857 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -10.705 -10.459 -2.941 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.528 -12.466 -3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.354 -11.361 -2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.962 -12.623 -0.616 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.526 -13.885 -1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -7.230 -14.364 -0.959 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.255 -14.082 -2.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.873 -12.409 -2.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.885 -11.641 -1.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.740 -12.779 -0.796 1.00 0.00 H new ATOM 253 N THR A 34 -9.160 -8.140 -1.820 1.00 0.00 N ATOM 254 CA THR A 34 -8.200 -7.070 -2.200 1.00 0.00 C ATOM 255 C THR A 34 -7.360 -6.720 -0.950 1.00 0.00 C ATOM 256 O THR A 34 -6.150 -6.920 -0.940 1.00 0.00 O ATOM 257 CB THR A 34 -8.990 -5.840 -2.650 1.00 0.00 C ATOM 258 OG1 THR A 34 -9.950 -6.170 -3.650 1.00 0.00 O ATOM 259 CG2 THR A 34 -8.060 -4.750 -3.260 1.00 0.00 C ATOM 0 H THR A 34 -10.131 -7.885 -2.001 1.00 0.00 H new ATOM 0 HA THR A 34 -7.549 -7.397 -3.010 1.00 0.00 H new ATOM 0 HB THR A 34 -9.483 -5.464 -1.754 1.00 0.00 H new ATOM 0 HG1 THR A 34 -10.817 -5.780 -3.412 1.00 0.00 H new ATOM 0 HG21 THR A 34 -8.658 -3.892 -3.568 1.00 0.00 H new ATOM 0 HG22 THR A 34 -7.331 -4.435 -2.514 1.00 0.00 H new ATOM 0 HG23 THR A 34 -7.540 -5.159 -4.126 1.00 0.00 H new ATOM 260 N ARG A 35 -8.080 -6.510 0.150 1.00 0.00 N ATOM 261 CA ARG A 35 -7.500 -6.220 1.470 1.00 0.00 C ATOM 262 C ARG A 35 -6.560 -7.250 2.070 1.00 0.00 C ATOM 263 O ARG A 35 -5.370 -6.960 2.170 1.00 0.00 O ATOM 264 CB ARG A 35 -8.650 -5.850 2.440 1.00 0.00 C ATOM 265 CG ARG A 35 -9.120 -4.450 2.020 1.00 0.00 C ATOM 266 CD ARG A 35 -8.840 -3.280 3.000 1.00 0.00 C ATOM 267 NE ARG A 35 -9.520 -3.510 4.290 1.00 0.00 N ATOM 268 CZ ARG A 35 -8.950 -3.860 5.450 1.00 0.00 C ATOM 269 NH1 ARG A 35 -7.640 -3.830 5.620 1.00 0.00 N ATOM 270 NH2 ARG A 35 -9.680 -4.440 6.380 1.00 0.00 N ATOM 0 H ARG A 35 -9.100 -6.536 0.155 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.820 -5.383 1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.464 -6.572 2.374 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.305 -5.852 3.474 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.652 -4.210 1.066 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.195 -4.494 1.846 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.766 -3.182 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.184 -2.342 2.563 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.533 -3.389 4.299 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.033 -3.534 4.855 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.236 -4.103 6.516 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.670 -4.619 6.213 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.255 -4.710 7.267 1.00 0.00 H new ATOM 271 N GLU A 36 -6.980 -8.500 1.920 1.00 0.00 N ATOM 272 CA GLU A 36 -6.230 -9.670 2.400 1.00 0.00 C ATOM 273 C GLU A 36 -4.830 -9.840 1.810 1.00 0.00 C ATOM 274 O GLU A 36 -3.830 -9.870 2.530 1.00 0.00 O ATOM 275 CB GLU A 36 -7.010 -10.980 2.100 1.00 0.00 C ATOM 276 CG GLU A 36 -8.180 -11.450 3.030 1.00 0.00 C ATOM 277 CD GLU A 36 -9.400 -10.540 3.080 1.00 0.00 C ATOM 278 OE1 GLU A 36 -9.330 -9.500 3.770 1.00 0.00 O ATOM 279 OE2 GLU A 36 -10.410 -10.950 2.470 1.00 0.00 O ATOM 0 H GLU A 36 -7.858 -8.740 1.459 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.116 -9.483 3.468 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -7.419 -10.885 1.094 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -6.279 -11.788 2.072 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.502 -12.439 2.704 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -7.791 -11.559 4.042 1.00 0.00 H new ATOM 280 N LYS A 37 -4.780 -9.470 0.540 1.00 0.00 N ATOM 281 CA LYS A 37 -3.610 -9.560 -0.340 1.00 0.00 C ATOM 282 C LYS A 37 -2.610 -8.420 -0.060 1.00 0.00 C ATOM 283 O LYS A 37 -1.470 -8.660 0.340 1.00 0.00 O ATOM 284 CB LYS A 37 -4.240 -9.520 -1.730 1.00 0.00 C ATOM 285 CG LYS A 37 -3.260 -10.020 -2.780 1.00 0.00 C ATOM 286 CD LYS A 37 -3.890 -10.050 -4.180 1.00 0.00 C ATOM 287 CE LYS A 37 -4.700 -8.790 -4.530 1.00 0.00 C ATOM 288 NZ LYS A 37 -4.840 -8.720 -5.990 1.00 0.00 N ATOM 0 H LYS A 37 -5.593 -9.078 0.064 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.002 -10.454 -0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.140 -10.134 -1.744 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.546 -8.501 -1.967 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.380 -9.377 -2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.920 -11.021 -2.513 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.100 -10.178 -4.920 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.542 -10.921 -4.255 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.681 -8.826 -4.056 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.197 -7.899 -4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.386 -7.873 -6.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.898 -8.670 -6.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.336 -9.568 -6.332 1.00 0.00 H new ATOM 289 N VAL A 38 -3.180 -7.230 0.080 1.00 0.00 N ATOM 290 CA VAL A 38 -2.460 -5.980 0.410 1.00 0.00 C ATOM 291 C VAL A 38 -1.850 -6.120 1.820 1.00 0.00 C ATOM 292 O VAL A 38 -0.700 -5.800 2.040 1.00 0.00 O ATOM 293 CB VAL A 38 -3.400 -4.780 0.420 1.00 0.00 C ATOM 294 CG1 VAL A 38 -2.670 -3.460 0.650 1.00 0.00 C ATOM 295 CG2 VAL A 38 -4.170 -4.460 -0.900 1.00 0.00 C ATOM 0 H VAL A 38 -4.184 -7.091 -0.034 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.692 -5.819 -0.347 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.079 -5.099 1.211 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -3.389 -2.641 0.647 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.158 -3.490 1.612 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.940 -3.305 -0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -4.801 -3.584 -0.750 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.456 -4.261 -1.699 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.792 -5.312 -1.174 1.00 0.00 H new ATOM 296 N GLU A 39 -2.660 -6.630 2.750 1.00 0.00 N ATOM 297 CA GLU A 39 -2.420 -6.850 4.170 1.00 0.00 C ATOM 298 C GLU A 39 -1.220 -7.770 4.440 1.00 0.00 C ATOM 299 O GLU A 39 -0.280 -7.390 5.130 1.00 0.00 O ATOM 300 CB GLU A 39 -3.650 -7.360 4.970 1.00 0.00 C ATOM 301 CG GLU A 39 -4.720 -6.270 5.040 1.00 0.00 C ATOM 302 CD GLU A 39 -5.950 -6.760 5.810 1.00 0.00 C ATOM 303 OE1 GLU A 39 -6.730 -7.510 5.190 1.00 0.00 O ATOM 304 OE2 GLU A 39 -6.070 -6.390 7.000 1.00 0.00 O ATOM 0 H GLU A 39 -3.601 -6.930 2.494 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.194 -5.849 4.536 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.059 -8.252 4.494 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.346 -7.647 5.977 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -4.311 -5.384 5.526 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -5.011 -5.975 4.032 1.00 0.00 H new ATOM 305 N ALA A 40 -1.180 -8.820 3.610 1.00 0.00 N ATOM 306 CA ALA A 40 -0.070 -9.780 3.590 1.00 0.00 C ATOM 307 C ALA A 40 1.240 -9.060 3.190 1.00 0.00 C ATOM 308 O ALA A 40 2.130 -8.870 4.010 1.00 0.00 O ATOM 309 CB ALA A 40 -0.360 -10.950 2.640 1.00 0.00 C ATOM 0 H ALA A 40 -1.915 -9.027 2.934 1.00 0.00 H new ATOM 0 HA ALA A 40 0.044 -10.194 4.592 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.482 -11.643 2.648 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.261 -11.469 2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.507 -10.570 1.629 1.00 0.00 H new ATOM 310 N ALA A 41 1.130 -8.350 2.060 1.00 0.00 N ATOM 311 CA ALA A 41 2.200 -7.500 1.510 1.00 0.00 C ATOM 312 C ALA A 41 2.700 -6.400 2.450 1.00 0.00 C ATOM 313 O ALA A 41 3.890 -6.320 2.740 1.00 0.00 O ATOM 314 CB ALA A 41 1.750 -6.840 0.180 1.00 0.00 C ATOM 0 H ALA A 41 0.283 -8.348 1.492 1.00 0.00 H new ATOM 0 HA ALA A 41 3.033 -8.185 1.353 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.556 -6.217 -0.208 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.508 -7.615 -0.547 1.00 0.00 H new ATOM 0 HB3 ALA A 41 0.869 -6.224 0.359 1.00 0.00 H new ATOM 315 N MET A 42 1.750 -5.820 3.180 1.00 0.00 N ATOM 316 CA MET A 42 1.960 -4.640 4.050 1.00 0.00 C ATOM 317 C MET A 42 2.990 -4.850 5.160 1.00 0.00 C ATOM 318 O MET A 42 4.020 -4.180 5.210 1.00 0.00 O ATOM 319 CB MET A 42 0.700 -4.140 4.810 1.00 0.00 C ATOM 320 CG MET A 42 -0.180 -3.190 4.000 1.00 0.00 C ATOM 321 SD MET A 42 -1.560 -2.440 4.940 1.00 0.00 S ATOM 322 CE MET A 42 -2.530 -1.640 3.670 1.00 0.00 C ATOM 0 H MET A 42 0.787 -6.157 3.191 1.00 0.00 H new ATOM 0 HA MET A 42 2.290 -3.915 3.306 1.00 0.00 H new ATOM 0 HB2 MET A 42 0.105 -5.002 5.111 1.00 0.00 H new ATOM 0 HB3 MET A 42 1.016 -3.636 5.723 1.00 0.00 H new ATOM 0 HG2 MET A 42 0.444 -2.392 3.598 1.00 0.00 H new ATOM 0 HG3 MET A 42 -0.591 -3.733 3.149 1.00 0.00 H new ATOM 0 HE1 MET A 42 -2.854 -0.661 4.022 1.00 0.00 H new ATOM 0 HE2 MET A 42 -1.925 -1.521 2.771 1.00 0.00 H new ATOM 0 HE3 MET A 42 -3.404 -2.250 3.441 1.00 0.00 H new ATOM 323 N ALA A 43 2.740 -5.930 5.910 1.00 0.00 N ATOM 324 CA ALA A 43 3.590 -6.320 7.030 1.00 0.00 C ATOM 325 C ALA A 43 5.020 -6.650 6.590 1.00 0.00 C ATOM 326 O ALA A 43 5.980 -6.010 7.020 1.00 0.00 O ATOM 327 CB ALA A 43 3.040 -7.520 7.820 1.00 0.00 C ATOM 0 H ALA A 43 1.946 -6.552 5.755 1.00 0.00 H new ATOM 0 HA ALA A 43 3.598 -5.445 7.680 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.719 -7.759 8.639 1.00 0.00 H new ATOM 0 HB2 ALA A 43 2.059 -7.271 8.223 1.00 0.00 H new ATOM 0 HB3 ALA A 43 2.952 -8.382 7.158 1.00 0.00 H new ATOM 328 N GLU A 44 5.060 -7.330 5.440 1.00 0.00 N ATOM 329 CA GLU A 44 6.290 -7.780 4.770 1.00 0.00 C ATOM 330 C GLU A 44 7.200 -6.630 4.310 1.00 0.00 C ATOM 331 O GLU A 44 8.410 -6.650 4.540 1.00 0.00 O ATOM 332 CB GLU A 44 6.000 -8.760 3.610 1.00 0.00 C ATOM 333 CG GLU A 44 5.170 -10.000 4.020 1.00 0.00 C ATOM 334 CD GLU A 44 4.720 -10.790 2.790 1.00 0.00 C ATOM 335 OE1 GLU A 44 5.600 -11.220 2.010 1.00 0.00 O ATOM 336 OE2 GLU A 44 3.490 -10.970 2.650 1.00 0.00 O ATOM 0 H GLU A 44 4.215 -7.591 4.933 1.00 0.00 H new ATOM 0 HA GLU A 44 6.846 -8.321 5.535 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.469 -8.226 2.822 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.947 -9.094 3.186 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.765 -10.641 4.671 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.298 -9.685 4.593 1.00 0.00 H new ATOM 337 N LEU A 45 6.560 -5.560 3.850 1.00 0.00 N ATOM 338 CA LEU A 45 7.180 -4.320 3.330 1.00 0.00 C ATOM 339 C LEU A 45 7.230 -3.180 4.360 1.00 0.00 C ATOM 340 O LEU A 45 7.110 -2.010 4.020 1.00 0.00 O ATOM 341 CB LEU A 45 6.300 -3.910 2.110 1.00 0.00 C ATOM 342 CG LEU A 45 6.400 -4.990 1.040 1.00 0.00 C ATOM 343 CD1 LEU A 45 5.240 -4.890 0.070 1.00 0.00 C ATOM 344 CD2 LEU A 45 7.750 -4.950 0.300 1.00 0.00 C ATOM 0 H LEU A 45 5.541 -5.520 3.823 1.00 0.00 H new ATOM 0 HA LEU A 45 8.222 -4.503 3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.263 -3.782 2.420 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.633 -2.952 1.710 1.00 0.00 H new ATOM 0 HG LEU A 45 6.345 -5.955 1.544 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.330 -5.670 -0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.302 -5.015 0.611 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.253 -3.913 -0.413 1.00 0.00 H new ATOM 0 HD21 LEU A 45 7.776 -5.738 -0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 45 7.871 -3.981 -0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 45 8.560 -5.103 1.013 1.00 0.00 H new ATOM 345 N ASN A 46 7.130 -3.590 5.630 1.00 0.00 N ATOM 346 CA ASN A 46 7.230 -2.740 6.830 1.00 0.00 C ATOM 347 C ASN A 46 6.240 -1.550 6.920 1.00 0.00 C ATOM 348 O ASN A 46 6.440 -0.570 7.640 1.00 0.00 O ATOM 349 CB ASN A 46 8.690 -2.240 7.110 1.00 0.00 C ATOM 350 CG ASN A 46 9.230 -1.310 6.010 1.00 0.00 C ATOM 351 OD1 ASN A 46 10.010 -1.730 5.170 1.00 0.00 O ATOM 352 ND2 ASN A 46 8.810 -0.060 5.860 1.00 0.00 N ATOM 0 H ASN A 46 6.969 -4.570 5.864 1.00 0.00 H new ATOM 0 HA ASN A 46 6.925 -3.432 7.615 1.00 0.00 H new ATOM 0 HB2 ASN A 46 8.711 -1.714 8.065 1.00 0.00 H new ATOM 0 HB3 ASN A 46 9.351 -3.102 7.206 1.00 0.00 H new ATOM 0 HD21 ASN A 46 9.140 0.498 5.072 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.157 0.343 6.532 1.00 0.00 H new ATOM 353 N TYR A 47 5.110 -1.710 6.230 1.00 0.00 N ATOM 354 CA TYR A 47 4.110 -0.640 6.050 1.00 0.00 C ATOM 355 C TYR A 47 3.120 -0.630 7.230 1.00 0.00 C ATOM 356 O TYR A 47 2.880 -1.660 7.860 1.00 0.00 O ATOM 357 CB TYR A 47 3.390 -0.780 4.680 1.00 0.00 C ATOM 358 CG TYR A 47 2.470 0.370 4.280 1.00 0.00 C ATOM 359 CD1 TYR A 47 3.110 1.580 4.020 1.00 0.00 C ATOM 360 CD2 TYR A 47 1.070 0.250 4.300 1.00 0.00 C ATOM 361 CE1 TYR A 47 2.330 2.750 3.870 1.00 0.00 C ATOM 362 CE2 TYR A 47 0.280 1.390 4.090 1.00 0.00 C ATOM 363 CZ TYR A 47 0.920 2.630 3.880 1.00 0.00 C ATOM 364 OH TYR A 47 0.160 3.730 3.620 1.00 0.00 O ATOM 0 H TYR A 47 4.855 -2.587 5.776 1.00 0.00 H new ATOM 0 HA TYR A 47 4.620 0.323 6.042 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.148 -0.897 3.905 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.803 -1.699 4.694 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.186 1.624 3.934 1.00 0.00 H new ATOM 0 HD2 TYR A 47 0.607 -0.710 4.475 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.800 3.715 3.750 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.798 1.320 4.089 1.00 0.00 H new ATOM 0 HH TYR A 47 0.689 4.539 3.783 1.00 0.00 H new ATOM 365 N ILE A 48 2.310 0.420 7.240 1.00 0.00 N ATOM 366 CA ILE A 48 1.430 0.740 8.370 1.00 0.00 C ATOM 367 C ILE A 48 0.150 1.420 7.830 1.00 0.00 C ATOM 368 O ILE A 48 0.280 2.400 7.100 1.00 0.00 O ATOM 369 CB ILE A 48 2.150 1.580 9.490 1.00 0.00 C ATOM 370 CG1 ILE A 48 1.360 1.670 10.830 1.00 0.00 C ATOM 371 CG2 ILE A 48 2.650 2.980 9.110 1.00 0.00 C ATOM 372 CD1 ILE A 48 0.080 2.540 10.920 1.00 0.00 C ATOM 0 H ILE A 48 2.240 1.080 6.465 1.00 0.00 H new ATOM 0 HA ILE A 48 1.148 -0.187 8.870 1.00 0.00 H new ATOM 0 HB ILE A 48 3.042 0.970 9.628 1.00 0.00 H new ATOM 0 HG12 ILE A 48 1.082 0.654 11.111 1.00 0.00 H new ATOM 0 HG13 ILE A 48 2.052 2.032 11.590 1.00 0.00 H new ATOM 0 HG21 ILE A 48 3.124 3.444 9.975 1.00 0.00 H new ATOM 0 HG22 ILE A 48 3.373 2.900 8.299 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.808 3.592 8.786 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.331 2.479 11.928 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.328 3.577 10.691 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.658 2.177 10.204 1.00 0.00 H new