#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i21 n ARG 2 N 0.00 1.24 -1.48 2.12 3.00 -1.26 -4.95 116.66 115.33 3i21 n ARG 2 Ca 0.00 0.28 -0.30 0.00 -0.00 0.00 0.00 57.85 57.83 3i21 n ARG 2 Cb 0.00 -2.81 0.21 0.00 0.00 0.00 0.00 32.46 29.87 3i21 n ARG 2 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.63 176.62 3i21 s HIS 3 N 8.68 1.02 0.14 -0.14 3.76 -1.26 -3.75 115.29 123.75 3i21 s HIS 3 Ca 1.07 0.42 -0.25 0.00 -0.15 0.00 0.00 55.06 56.14 3i21 s HIS 3 Cb -0.61 -3.76 0.07 0.00 1.11 0.00 0.00 32.58 29.39 3i21 s HIS 3 CO 0.41 -3.29 0.95 0.71 -0.85 0.00 0.00 174.74 172.67 3i21 s TYR 4 N -3.42 -0.15 -0.36 1.40 2.02 -0.28 -3.43 117.35 113.13 3i21 s TYR 4 Ca 0.72 -0.14 0.00 0.00 -0.37 0.00 0.00 57.07 57.28 3i21 s TYR 4 Cb -0.07 0.63 0.14 0.00 -0.40 0.00 0.00 41.96 42.26 3i21 s TYR 4 CO 0.55 -0.80 0.21 -2.00 -1.57 0.00 0.00 175.55 171.93 3i21 s GLU 5 N -3.27 0.64 0.39 -0.62 2.12 -1.01 -2.22 118.70 114.73 3i21 s GLU 5 Ca 0.12 -1.39 -0.24 0.00 0.36 0.00 0.00 54.97 53.82 3i21 s GLU 5 Cb -0.01 -1.46 -0.09 0.00 0.26 0.00 0.00 34.13 32.83 3i21 s GLU 5 CO 0.01 -1.19 1.01 0.42 -0.54 0.00 0.00 175.26 174.97 3i21 s ILE 6 N 1.02 3.93 -0.29 -3.70 1.09 -1.26 -2.26 121.20 119.73 3i21 s ILE 6 Ca 0.17 1.44 0.05 0.00 -1.10 0.00 0.00 60.65 61.21 3i21 s ILE 6 Cb -0.23 -3.73 0.20 0.00 -1.06 0.00 0.00 42.46 37.64 3i21 s ILE 6 CO -0.01 -0.02 0.60 0.54 -0.10 0.00 0.00 174.94 175.94 3i21 s VAL 7 N -1.74 -0.99 0.18 2.92 0.11 -0.27 -1.85 120.40 118.75 3i21 s VAL 7 Ca 0.57 0.00 0.01 0.00 -2.93 0.00 0.00 61.98 59.64 3i21 s VAL 7 Cb -0.19 -0.99 0.01 0.00 -1.53 0.00 0.00 36.38 33.68 3i21 s VAL 7 CO 0.24 0.00 0.12 2.22 -3.33 0.00 0.00 175.10 174.35 3i21 n PHE 8 N 5.42 -0.93 -3.75 1.54 1.16 -1.25 -2.39 117.46 117.26 3i21 n PHE 8 Ca 0.04 -0.80 -0.12 0.00 -1.87 0.00 0.00 57.45 54.70 3i21 n PHE 8 Cb 0.54 -0.15 -0.12 0.00 -1.61 0.00 0.00 39.48 38.14 3i21 n PHE 8 CO 0.00 0.00 0.00 -1.64 -1.87 0.00 0.00 176.76 173.25 3i21 s MET 9 N -2.74 0.28 0.13 3.97 -1.94 -1.11 -3.66 119.30 114.22 3i21 s MET 9 Ca 0.09 0.49 0.09 0.00 -1.71 0.00 0.00 55.69 54.65 3i21 s MET 9 Cb -0.01 0.02 -0.04 0.00 2.01 0.00 0.00 34.83 36.81 3i21 s MET 9 CO 0.06 -0.10 -0.19 0.08 -0.01 0.00 0.00 175.02 174.85 3i21 s VAL 10 N 0.75 2.75 -0.02 -6.03 1.01 -1.21 -1.24 120.40 116.41 3i21 s VAL 10 Ca -0.05 -1.61 -0.30 0.00 0.00 0.00 0.00 61.98 60.02 3i21 s VAL 10 Cb -0.06 -2.27 -0.04 0.00 0.00 0.00 0.00 36.38 34.00 3i21 s VAL 10 CO -0.05 0.06 1.29 -2.28 0.00 0.00 0.00 175.10 174.12 3i21 s HIS 11 N -1.24 3.06 0.50 5.22 2.46 -0.45 -1.86 115.29 122.98 3i21 s HIS 11 Ca 0.18 1.04 0.39 0.00 0.47 0.00 0.00 55.06 57.14 3i21 s HIS 11 Cb -0.10 -3.53 1.56 0.00 -0.13 0.00 0.00 32.58 30.38 3i21 s HIS 11 CO 0.10 -1.83 1.64 -1.00 -2.47 0.00 0.00 174.74 171.18 3i21 h PRO 12 N 7.56 0.05 -0.61 2.88 0.13 -1.92 -0.48 132.00 139.61 3i21 h PRO 12 Ca -0.36 -0.00 0.08 0.00 -0.87 0.00 0.00 66.00 64.84 3i21 h PRO 12 Cb 1.17 -0.01 -0.10 0.00 0.13 0.00 0.00 31.00 32.19 3i21 h PRO 12 CO 0.89 0.03 -0.51 -0.44 -0.23 0.00 0.00 178.00 177.74 3i21 h ASP 13 N 0.05 -1.76 -0.50 1.44 3.45 -1.97 -0.91 116.42 116.21 3i21 h ASP 13 Ca 0.81 0.26 -0.01 0.00 0.43 0.00 0.00 57.03 58.53 3i21 h ASP 13 Cb 2.95 0.77 -0.01 0.00 -0.56 0.00 0.00 39.33 42.48 3i21 h ASP 13 CO -0.19 -0.34 0.01 0.00 -1.57 0.00 0.00 179.24 177.16 3i21 n GLN 14 N -5.37 4.27 -0.09 3.56 1.13 -0.20 -4.54 117.38 116.14 3i21 n GLN 14 Ca 0.00 -2.68 0.21 0.00 -1.94 0.00 0.00 57.00 52.60 3i21 n GLN 14 Cb 0.33 -2.15 0.65 0.00 0.11 0.00 0.00 30.24 29.18 3i21 n GLN 14 CO 0.00 0.00 0.00 1.03 -1.44 0.00 0.00 177.06 176.65 3i21 h SER 15 N 3.33 0.10 -0.03 1.08 0.87 -1.03 -2.71 113.55 115.17 3i21 h SER 15 Ca 0.01 0.01 -0.31 0.00 -1.23 0.00 0.00 61.79 60.27 3i21 h SER 15 Cb 1.79 -0.01 -0.05 0.00 -0.44 0.00 0.00 62.40 63.68 3i21 h SER 15 CO 0.44 0.05 0.63 -1.84 -0.53 0.00 0.00 176.83 175.57 3i21 n GLU 16 N -4.38 2.42 0.00 2.24 0.00 -1.26 -3.06 120.64 116.59 3i21 n GLU 16 Ca 0.13 -1.32 0.00 0.00 0.00 0.00 0.00 57.16 55.98 3i21 n GLU 16 Cb 0.68 -2.19 0.00 0.00 0.00 0.00 0.00 31.44 29.93 3i21 n GLU 16 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.13 178.17 3i21 n GLN 17 N 2.72 0.00 -0.31 3.44 6.02 -1.02 -4.89 117.38 123.34 3i21 n GLN 17 Ca 0.52 0.00 0.07 0.00 -0.01 0.00 0.00 57.00 57.57 3i21 n GLN 17 Cb 0.75 -0.38 0.16 0.00 1.02 0.00 0.00 30.24 31.80 3i21 n GLN 17 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 3i21 h VAL 18 N 0.00 0.14 -0.85 5.09 2.07 -1.74 0.87 116.25 121.83 3i21 h VAL 18 Ca 0.00 -0.01 0.05 0.00 0.82 0.00 0.00 66.70 67.56 3i21 h VAL 18 Cb 0.00 0.11 -0.06 0.00 -1.52 0.00 0.00 31.29 29.83 3i21 h VAL 18 CO 0.00 0.00 0.53 1.55 0.02 0.00 0.00 177.57 179.68 3i21 h PRO 19 N 0.02 0.96 0.00 1.57 0.13 -1.90 2.40 132.00 135.18 3i21 h PRO 19 Ca 0.46 -0.06 -0.02 0.00 -0.87 0.00 0.00 66.00 65.51 3i21 h PRO 19 Cb 0.79 -0.22 -0.00 0.00 0.13 0.00 0.00 31.00 31.70 3i21 h PRO 19 CO -0.86 0.64 -0.11 0.78 -0.23 0.00 0.00 178.00 178.22 3i21 h GLY 20 N 0.99 0.00 1.53 1.56 0.00 -0.61 -2.23 103.07 104.31 3i21 h GLY 20 Ca 0.36 0.00 -0.17 0.00 0.00 0.00 0.00 47.33 47.52 3i21 h GLY 20 CO -0.15 0.00 -1.06 -0.33 0.00 0.00 0.00 176.54 175.00 3i21 h MET 21 N 0.00 0.00 0.55 4.80 2.86 0.42 -3.16 114.93 120.40 3i21 h MET 21 Ca -0.00 0.00 -0.03 0.00 -2.06 0.00 0.00 59.70 57.61 3i21 h MET 21 Cb 0.65 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.32 3i21 h MET 21 CO 0.01 0.53 -0.27 0.82 1.06 0.00 0.00 176.91 179.06 3i21 h ILE 22 N 0.00 0.42 -0.77 -1.22 1.08 0.45 -2.56 117.51 114.90 3i21 h ILE 22 Ca -0.09 -0.18 0.08 0.00 -0.39 0.00 0.00 64.86 64.27 3i21 h ILE 22 Cb 1.61 0.49 -0.05 0.00 -3.07 0.00 0.00 36.82 35.80 3i21 h ILE 22 CO 0.07 0.03 0.51 1.05 -0.69 0.00 0.00 178.15 179.12 3i21 h GLU 23 N -0.86 0.74 -0.03 2.37 4.11 -1.63 0.30 114.58 119.58 3i21 h GLU 23 Ca -0.08 -0.04 -0.02 0.00 0.07 0.00 0.00 59.36 59.29 3i21 h GLU 23 Cb 0.62 -0.17 -0.00 0.00 0.50 0.00 0.00 28.75 29.69 3i21 h GLU 23 CO 0.12 0.49 -0.08 -0.09 0.07 0.00 0.00 179.01 179.52 3i21 h ARG 24 N 0.76 0.04 0.01 1.06 2.43 -1.47 0.14 114.38 117.36 3i21 h ARG 24 Ca 0.34 -0.01 -0.39 0.00 -0.81 0.00 0.00 59.98 59.12 3i21 h ARG 24 Cb 0.34 -0.01 -0.06 0.00 -0.42 0.00 0.00 29.97 29.82 3i21 h ARG 24 CO -0.12 0.13 -2.42 0.66 -1.51 0.00 0.00 179.97 176.71 3i21 n TYR 25 N -4.41 0.14 -0.18 2.20 0.53 -0.52 -3.18 117.16 111.73 3i21 n TYR 25 Ca -0.02 0.03 -0.04 0.00 -1.02 0.00 0.00 57.90 56.84 3i21 n TYR 25 Cb 0.18 -1.02 0.05 0.00 -1.03 0.00 0.00 39.34 37.52 3i21 n TYR 25 CO 0.00 0.00 0.00 1.79 -1.02 0.00 0.00 176.86 177.63 3i21 h THR 26 N 0.01 0.99 -0.00 -0.72 1.35 -0.41 1.05 112.91 115.18 3i21 h THR 26 Ca -0.56 -0.20 0.00 0.00 -0.55 0.00 0.00 66.41 65.10 3i21 h THR 26 Cb 1.93 0.37 0.00 0.00 -1.73 0.00 0.00 68.15 68.73 3i21 h THR 26 CO -0.06 0.10 0.00 0.00 -0.25 0.00 0.00 175.52 175.31 3i21 n ALA 27 N -2.31 2.50 -0.04 6.62 0.00 0.48 -0.42 120.51 127.34 3i21 n ALA 27 Ca 0.05 -0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.44 3i21 n ALA 27 Cb 0.12 -1.00 -0.04 0.00 0.00 0.00 0.00 19.45 18.53 3i21 n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i21 n ALA 28 N -0.27 1.84 -0.04 0.00 0.00 0.14 -3.35 120.51 118.84 3i21 n ALA 28 Ca 0.00 -0.34 -0.00 0.00 0.00 0.00 0.00 53.44 53.10 3i21 n ALA 28 Cb 0.12 0.28 -0.00 0.00 0.00 0.00 0.00 19.45 19.84 3i21 n ALA 28 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.50 178.32 3i21 h ILE 29 N 0.00 0.00 0.00 0.00 5.03 0.10 -1.79 117.51 120.85 3i21 h ILE 29 Ca -0.17 -0.87 -0.01 0.00 -0.12 0.00 0.00 64.86 63.70 3i21 h ILE 29 Cb 1.29 0.00 -0.00 0.00 -3.03 0.00 0.00 36.82 35.07 3i21 h ILE 29 CO -0.02 0.00 -0.04 0.74 -0.68 0.00 0.00 178.15 178.16 3i21 h THR 30 N -0.87 0.13 0.00 -0.27 2.02 -0.80 0.29 112.91 113.40 3i21 h THR 30 Ca 0.00 -0.47 0.00 0.00 0.77 0.00 0.00 66.41 66.71 3i21 h THR 30 Cb 0.01 1.41 0.00 0.00 -1.74 0.00 0.00 68.15 67.82 3i21 h THR 30 CO 0.00 0.04 0.00 0.61 0.37 0.00 0.00 175.52 176.54 3i21 n GLY 31 N -0.28 -0.91 1.20 2.16 0.00 -1.07 -3.12 105.19 103.18 3i21 n GLY 31 Ca -0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 46.02 45.93 3i21 n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i21 n ALA 32 N -0.71 2.93 -2.85 4.61 0.00 0.81 -4.71 120.51 120.59 3i21 n ALA 32 Ca 0.09 -1.48 -0.07 0.00 0.00 0.00 0.00 53.44 51.97 3i21 n ALA 32 Cb 0.04 -0.52 0.01 0.00 0.00 0.00 0.00 19.45 18.98 3i21 n ALA 32 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3i21 n GLU 33 N 0.24 -2.30 -3.65 0.00 4.71 -0.08 -4.83 120.64 114.74 3i21 n GLU 33 Ca -0.09 2.08 -0.05 0.00 -0.01 0.00 0.00 57.16 59.09 3i21 n GLU 33 Cb 0.91 -5.66 -0.06 0.00 -1.01 0.00 0.00 31.44 25.62 3i21 n GLU 33 CO 0.00 0.00 0.00 0.20 0.09 0.00 0.00 177.13 177.42 3i21 s GLY 34 N -2.62 -0.62 -0.99 0.62 0.00 -0.76 -4.70 107.32 98.25 3i21 s GLY 34 Ca 0.23 2.22 -0.21 0.00 0.00 0.00 0.00 44.72 46.96 3i21 s GLY 34 CO 0.76 2.63 1.33 0.54 0.00 0.00 0.00 173.10 178.35 3i21 s LYS 35 N 2.25 3.61 -0.68 2.90 1.02 -1.26 -3.62 119.74 123.95 3i21 s LYS 35 Ca -0.07 -1.41 -0.26 0.00 0.02 0.00 0.00 55.97 54.25 3i21 s LYS 35 Cb -0.09 -5.18 -0.07 0.00 -0.52 0.00 0.00 37.83 31.97 3i21 s LYS 35 CO -0.18 -2.03 2.16 0.42 -0.92 0.00 0.00 175.35 174.80 3i21 s ILE 36 N 4.01 3.20 -1.80 2.17 1.01 -1.26 -4.21 121.20 124.32 3i21 s ILE 36 Ca 0.41 -0.03 0.18 0.00 0.00 0.00 0.00 60.65 61.21 3i21 s ILE 36 Cb -0.02 -3.48 0.45 0.00 0.01 0.00 0.00 42.46 39.42 3i21 s ILE 36 CO -0.09 -0.46 1.50 1.41 0.00 0.00 0.00 174.94 177.30 3i21 n HIS 37 N 15.31 0.00 -3.84 3.97 8.25 -1.26 -4.84 115.22 132.80 3i21 n HIS 37 Ca 0.35 0.00 0.01 0.00 -0.26 0.00 0.00 57.72 57.83 3i21 n HIS 37 Cb 0.50 -0.10 0.01 0.00 1.12 0.00 0.00 29.99 31.51 3i21 n HIS 37 CO 0.00 0.00 0.00 -0.98 0.64 0.00 0.00 176.34 176.00 3i21 s ARG 38 N -2.20 0.58 0.00 -0.41 1.04 -1.26 -4.48 118.95 112.22 3i21 s ARG 38 Ca 0.24 -0.36 0.00 0.00 -1.04 0.00 0.00 55.73 54.57 3i21 s ARG 38 Cb 0.12 0.17 0.00 0.00 -2.04 0.00 0.00 34.95 33.21 3i21 s ARG 38 CO 0.23 -0.27 0.00 -0.11 -0.04 0.00 0.00 175.30 175.11 3i21 n LEU 39 N -0.72 0.00 -4.00 -1.89 7.94 -1.25 -4.60 117.00 112.48 3i21 n LEU 39 Ca -0.02 0.00 -0.09 0.00 -1.11 0.00 0.00 56.01 54.79 3i21 n LEU 39 Cb 0.60 0.00 -0.08 0.00 0.53 0.00 0.00 43.42 44.47 3i21 n LEU 39 CO 0.15 0.00 -0.16 -1.61 -1.11 0.00 0.00 177.39 174.67 3i21 s GLU 40 N -0.71 0.95 -0.34 1.96 0.41 -1.01 -4.97 118.70 115.00 3i21 s GLU 40 Ca 0.00 -1.20 0.01 0.00 -0.41 0.00 0.00 54.97 53.36 3i21 s GLU 40 Cb 0.00 0.31 0.11 0.00 -1.78 0.00 0.00 34.13 32.77 3i21 s GLU 40 CO 0.00 -0.30 0.12 0.34 -0.49 0.00 0.00 175.26 174.92 3i21 s ASP 41 N -2.96 4.08 0.55 -0.19 3.68 -1.26 -1.81 116.67 118.75 3i21 s ASP 41 Ca 0.15 -1.91 0.26 0.00 2.13 0.00 0.00 52.55 53.18 3i21 s ASP 41 Cb 0.05 -1.02 1.44 0.00 -1.45 0.00 0.00 42.92 41.95 3i21 s ASP 41 CO -0.03 -0.38 1.99 -0.50 0.13 0.00 0.00 175.17 176.38 3i21 h TRP 42 N 7.75 0.00 -0.81 -5.34 4.06 -1.87 -3.48 115.95 116.26 3i21 h TRP 42 Ca -0.10 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.85 3i21 h TRP 42 Cb 1.00 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.16 3i21 h TRP 42 CO 0.40 0.00 -0.20 0.41 -3.56 0.00 0.00 178.44 175.49 3i21 n GLY 43 N -1.60 -3.23 2.28 1.49 0.00 -1.18 -4.78 105.19 98.18 3i21 n GLY 43 Ca 0.09 -1.13 -0.40 0.00 0.00 0.00 0.00 46.02 44.58 3i21 n GLY 43 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3i21 n ARG 44 N -1.30 0.00 -1.73 1.61 0.00 -1.26 -4.16 116.66 109.83 3i21 n ARG 44 Ca 0.00 0.00 -0.06 0.00 -0.00 0.00 0.00 57.85 57.79 3i21 n ARG 44 Cb 0.04 -1.04 0.02 0.00 0.00 0.00 0.00 32.46 31.48 3i21 n ARG 44 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.63 175.50 3i21 n ARG 45 N 5.30 0.94 -4.34 -0.14 0.63 -0.74 -4.87 116.66 113.44 3i21 n ARG 45 Ca 0.39 -1.00 -0.32 0.00 -0.92 0.00 0.00 57.85 56.00 3i21 n ARG 45 Cb -0.02 -0.04 -0.09 0.00 0.45 0.00 0.00 32.46 32.75 3i21 n ARG 45 CO 0.00 0.00 0.00 -1.14 -2.51 0.00 0.00 177.63 173.98 3i21 s GLN 46 N -2.81 2.67 0.78 -0.14 2.00 -1.26 -3.47 119.66 117.42 3i21 s GLN 46 Ca 0.18 -0.68 -0.02 0.00 -2.00 0.00 0.00 55.36 52.84 3i21 s GLN 46 Cb -0.01 -2.59 0.16 0.00 0.80 0.00 0.00 33.01 31.36 3i21 s GLN 46 CO 0.11 0.61 1.07 -0.51 -0.50 0.00 0.00 175.29 176.07 3i21 s LEU 47 N -1.57 2.91 0.00 3.68 1.43 -0.99 -4.96 118.68 119.18 3i21 s LEU 47 Ca 0.19 -0.42 0.00 0.00 -1.03 0.00 0.00 54.13 52.87 3i21 s LEU 47 Cb -0.11 -1.77 0.00 0.00 0.03 0.00 0.00 46.19 44.34 3i21 s LEU 47 CO 0.10 -2.11 0.00 0.00 0.23 0.00 0.00 176.35 174.57 3i21 n ALA 48 N -3.02 2.00 -2.48 4.21 0.00 -1.26 -5.05 120.51 114.90 3i21 n ALA 48 Ca 0.17 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.48 3i21 n ALA 48 Cb 0.61 0.44 -0.11 0.00 0.00 0.00 0.00 19.45 20.39 3i21 n ALA 48 CO 0.00 0.00 0.00 1.52 0.00 0.00 0.00 177.50 179.02 3i21 s TYR 49 N -2.00 0.86 -0.38 0.00 1.13 -1.26 -5.11 117.35 110.59 3i21 s TYR 49 Ca 0.00 -0.71 -0.28 0.00 -1.41 0.00 0.00 57.07 54.67 3i21 s TYR 49 Cb 0.00 -0.49 -0.02 0.00 -1.10 0.00 0.00 41.96 40.35 3i21 s TYR 49 CO 0.00 -0.09 1.82 -1.25 -2.51 0.00 0.00 175.55 173.52 3i21 s PRO 50 N -2.80 3.20 -0.69 -3.49 0.04 -1.26 -4.94 135.00 125.06 3i21 s PRO 50 Ca 0.03 1.30 -0.13 0.00 0.04 0.00 0.00 61.00 62.24 3i21 s PRO 50 Cb -0.02 -4.23 0.18 0.00 0.04 0.00 0.00 34.50 30.46 3i21 s PRO 50 CO -0.02 -2.02 0.61 0.42 0.04 0.00 0.00 177.00 176.03 3i21 s ILE 51 N 7.34 5.15 -0.82 0.56 1.01 -1.25 -4.68 121.20 128.51 3i21 s ILE 51 Ca 0.78 -2.19 -0.02 0.00 0.00 0.00 0.00 60.65 59.22 3i21 s ILE 51 Cb -0.21 -4.25 -0.00 0.00 0.01 0.00 0.00 42.46 38.02 3i21 s ILE 51 CO 0.31 -0.94 0.68 0.59 0.00 0.00 0.00 174.94 175.58 3i21 n ASN 52 N 4.36 -6.41 0.00 3.58 3.02 -1.26 -2.72 115.26 115.84 3i21 n ASN 52 Ca 0.03 -0.52 0.00 0.00 -0.03 0.00 0.00 54.58 54.06 3i21 n ASN 52 Cb 0.43 -3.73 0.00 0.00 -0.61 0.00 0.00 39.78 35.88 3i21 n ASN 52 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81 3i21 n LYS 53 N -2.36 0.00 -1.23 3.52 0.00 -1.26 -4.94 118.16 111.88 3i21 n LYS 53 Ca -0.13 0.00 -0.39 0.00 0.00 0.00 0.00 58.31 57.79 3i21 n LYS 53 Cb 0.59 -0.07 0.01 0.00 0.00 0.00 0.00 35.03 35.56 3i21 n LYS 53 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 3i21 n LEU 54 N 0.00 -3.70 0.00 3.14 7.99 -1.10 -4.92 117.00 118.42 3i21 n LEU 54 Ca 0.00 0.61 0.00 0.00 -0.01 0.00 0.00 56.01 56.61 3i21 n LEU 54 Cb 0.00 -0.86 0.00 0.00 -0.11 0.00 0.00 43.42 42.45 3i21 n LEU 54 CO 0.00 -4.83 0.02 1.41 -1.51 0.00 0.00 177.39 172.48 3i21 n HIS 55 N -1.62 0.00 -4.17 -1.77 8.25 -1.26 -3.96 115.22 110.69 3i21 n HIS 55 Ca 0.07 -0.00 -0.11 0.00 -0.26 0.00 0.00 57.72 57.42 3i21 n HIS 55 Cb 0.48 -0.00 -0.09 0.00 1.12 0.00 0.00 29.99 31.49 3i21 n HIS 55 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 3i21 s LYS 56 N -0.00 1.19 -0.30 -0.41 3.01 -1.26 -2.34 119.74 119.63 3i21 s LYS 56 Ca 0.00 -1.55 -0.16 0.00 -1.01 0.00 0.00 55.97 53.24 3i21 s LYS 56 Cb 0.00 0.29 0.18 0.00 -1.01 0.00 0.00 37.83 37.29 3i21 s LYS 56 CO 0.00 -0.39 1.13 0.00 0.51 0.00 0.00 175.35 176.59 3i21 s ALA 57 N -4.13 -2.59 -0.71 5.17 0.00 -1.23 -4.45 121.76 113.83 3i21 s ALA 57 Ca 0.35 2.05 -0.26 0.00 0.00 0.00 0.00 51.96 54.10 3i21 s ALA 57 Cb 0.06 -1.92 -0.04 0.00 0.00 0.00 0.00 23.12 21.22 3i21 s ALA 57 CO 0.10 -0.46 1.98 -1.58 0.00 0.00 0.00 175.76 175.80 3i21 s HIS 58 N 1.40 1.62 0.37 0.00 2.46 -0.78 -1.79 115.29 118.58 3i21 s HIS 58 Ca -0.07 0.88 -0.25 0.00 0.47 0.00 0.00 55.06 56.09 3i21 s HIS 58 Cb -0.03 -3.98 -0.09 0.00 -0.13 0.00 0.00 32.58 28.35 3i21 s HIS 58 CO -0.13 -2.09 1.05 0.71 -2.47 0.00 0.00 174.74 171.81 3i21 s TYR 59 N 10.10 3.35 -0.16 3.88 1.51 -1.26 -3.35 117.35 131.42 3i21 s TYR 59 Ca 0.73 1.66 -0.04 0.00 -1.01 0.00 0.00 57.07 58.41 3i21 s TYR 59 Cb -0.11 -3.13 0.06 0.00 -0.11 0.00 0.00 41.96 38.67 3i21 s TYR 59 CO 0.13 -0.55 0.11 0.08 -1.11 0.00 0.00 175.55 174.21 3i21 s VAL 60 N -1.58 -0.14 0.27 0.71 1.01 -1.24 -2.59 120.40 116.84 3i21 s VAL 60 Ca 0.55 -0.07 -0.29 0.00 0.00 0.00 0.00 61.98 62.17 3i21 s VAL 60 Cb -0.23 -0.54 -0.09 0.00 0.00 0.00 0.00 36.38 35.52 3i21 s VAL 60 CO 0.29 -0.21 0.99 -0.22 0.00 0.00 0.00 175.10 175.96 3i21 s LEU 61 N 2.18 4.56 0.00 3.92 1.98 -0.75 -3.77 118.68 126.80 3i21 s LEU 61 Ca 0.03 2.03 0.00 0.00 -2.89 0.00 0.00 54.13 53.30 3i21 s LEU 61 Cb -0.15 -3.69 0.00 0.00 0.66 0.00 0.00 46.19 43.00 3i21 s LEU 61 CO -0.09 0.01 0.00 0.80 -1.89 0.00 0.00 176.35 175.19 3i21 n MET 62 N 1.22 0.00 -2.33 1.98 0.00 -0.77 -2.42 117.12 114.79 3i21 n MET 62 Ca -0.01 0.00 -0.04 0.00 -0.00 0.00 0.00 57.70 57.65 3i21 n MET 62 Cb 0.47 0.00 -0.03 0.00 0.00 0.00 0.00 33.22 33.66 3i21 n MET 62 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 175.97 176.06 3i21 n ASN 63 N -0.93 -1.85 -2.17 6.12 4.13 -1.26 -3.77 115.26 115.52 3i21 n ASN 63 Ca 0.00 1.16 -0.06 0.00 1.68 0.00 0.00 54.58 57.37 3i21 n ASN 63 Cb 0.00 -4.45 -0.01 0.00 -1.54 0.00 0.00 39.78 33.78 3i21 n ASN 63 CO 0.00 0.00 0.00 1.33 0.28 0.00 0.00 177.26 178.87 3i21 n VAL 64 N 1.40 0.00 -1.87 2.41 0.24 -0.94 -4.17 118.33 115.39 3i21 n VAL 64 Ca -0.29 -0.49 0.05 0.00 -2.04 0.00 0.00 64.34 61.58 3i21 n VAL 64 Cb 0.45 0.15 0.11 0.00 -1.47 0.00 0.00 33.84 33.08 3i21 n VAL 64 CO 0.00 0.00 0.00 1.21 -2.14 0.00 0.00 176.83 175.90 3i21 n GLU 65 N -0.21 0.83 -1.68 7.34 2.13 -1.26 -1.13 120.64 126.66 3i21 n GLU 65 Ca -0.02 -2.50 -0.56 0.00 0.66 0.00 0.00 57.16 54.74 3i21 n GLU 65 Cb 0.13 -0.94 -0.07 0.00 0.27 0.00 0.00 31.44 30.83 3i21 n GLU 65 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 3i21 n ALA 66 N -0.50 -0.35 -1.58 4.31 0.00 -1.25 -4.48 120.51 116.66 3i21 n ALA 66 Ca 0.12 0.42 -0.45 0.00 0.00 0.00 0.00 53.44 53.53 3i21 n ALA 66 Cb 0.84 -2.20 -0.04 0.00 0.00 0.00 0.00 19.45 18.05 3i21 n ALA 66 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 3i21 n PRO 67 N 4.68 1.90 0.00 0.00 -0.04 -1.26 -4.60 135.00 135.68 3i21 n PRO 67 Ca 0.24 0.55 0.00 0.00 -0.04 0.00 0.00 63.50 64.26 3i21 n PRO 67 Cb 0.15 -3.03 0.00 0.00 -0.04 0.00 0.00 33.50 30.58 3i21 n PRO 67 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3i21 n GLN 68 N 8.40 0.00 0.27 0.54 0.00 -1.26 0.40 117.38 125.73 3i21 n GLN 68 Ca 0.31 0.00 0.14 0.00 0.00 0.00 0.00 57.00 57.45 3i21 n GLN 68 Cb 0.39 0.00 0.63 0.00 0.00 0.00 0.00 30.24 31.26 3i21 n GLN 68 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.06 177.99 3i21 h GLU 69 N 0.00 0.00 0.00 2.61 5.08 -2.02 0.13 114.58 120.38 3i21 h GLU 69 Ca 0.00 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.22 3i21 h GLU 69 Cb 0.00 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 3i21 h GLU 69 CO 0.00 0.00 -2.10 1.33 -1.00 0.00 0.00 179.01 177.24 3i21 n VAL 70 N -2.97 0.53 -0.22 3.13 0.24 0.16 -4.03 118.33 115.18 3i21 n VAL 70 Ca 0.01 -0.62 -0.02 0.00 -2.04 0.00 0.00 64.34 61.68 3i21 n VAL 70 Cb 0.60 -0.18 0.19 0.00 -1.47 0.00 0.00 33.84 32.98 3i21 n VAL 70 CO 0.00 0.00 0.00 -0.29 -2.14 0.00 0.00 176.83 174.40 3i21 h ILE 71 N 0.00 1.22 -0.02 1.34 6.09 -0.83 -0.84 117.51 124.47 3i21 h ILE 71 Ca -0.21 -0.58 -0.08 0.00 -1.37 0.00 0.00 64.86 62.62 3i21 h ILE 71 Cb 1.45 0.26 -0.01 0.00 0.47 0.00 0.00 36.82 39.00 3i21 h ILE 71 CO 0.01 0.25 -0.37 0.44 -3.07 0.00 0.00 178.15 175.42 3i21 h ASP 72 N 1.01 0.04 -0.12 2.19 5.19 -1.71 -0.55 116.42 122.48 3i21 h ASP 72 Ca 0.25 -0.02 0.05 0.00 -0.62 0.00 0.00 57.03 56.69 3i21 h ASP 72 Cb 0.06 -0.01 -0.06 0.00 0.18 0.00 0.00 39.33 39.49 3i21 h ASP 72 CO -0.04 0.41 -0.30 -0.33 -3.12 0.00 0.00 179.24 175.86 3i21 h GLU 73 N 0.04 -0.37 -0.62 3.56 4.39 -1.31 -0.69 114.58 119.58 3i21 h GLU 73 Ca 0.00 0.03 0.01 0.00 0.34 0.00 0.00 59.36 59.74 3i21 h GLU 73 Cb 0.67 0.08 -0.03 0.00 -0.10 0.00 0.00 28.75 29.37 3i21 h GLU 73 CO 0.05 -0.25 0.40 1.25 -1.16 0.00 0.00 179.01 179.30 3i21 h LEU 74 N -0.38 0.68 0.03 1.33 5.85 -0.63 -0.44 115.31 121.76 3i21 h LEU 74 Ca 0.09 -0.01 0.01 0.00 0.84 0.00 0.00 57.88 58.81 3i21 h LEU 74 Cb 0.53 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 41.37 3i21 h LEU 74 CO -0.33 0.49 -0.25 -0.33 -0.34 0.00 0.00 178.44 177.67 3i21 h GLU 75 N 0.81 -0.33 -0.99 1.25 4.39 -0.77 -2.15 114.58 116.79 3i21 h GLU 75 Ca 0.23 0.02 0.08 0.00 0.34 0.00 0.00 59.36 60.04 3i21 h GLU 75 Cb -0.06 0.08 -0.07 0.00 -0.10 0.00 0.00 28.75 28.59 3i21 h GLU 75 CO -0.07 -0.22 0.64 1.79 -1.16 0.00 0.00 179.01 179.99 3i21 h THR 76 N -0.34 1.03 -0.31 1.13 1.35 -1.01 -1.36 112.91 113.40 3i21 h THR 76 Ca 0.00 -0.38 0.05 0.00 -0.55 0.00 0.00 66.41 65.54 3i21 h THR 76 Cb 0.35 -0.17 -0.02 0.00 -1.73 0.00 0.00 68.15 66.59 3i21 h THR 76 CO -0.15 0.20 0.21 0.74 -0.25 0.00 0.00 175.52 176.27 3i21 h THR 77 N 1.10 0.94 -0.43 6.82 2.02 -0.75 -2.01 112.91 120.60 3i21 h THR 77 Ca 0.45 -0.06 -0.07 0.00 0.77 0.00 0.00 66.41 67.50 3i21 h THR 77 Cb 0.28 0.74 -0.02 0.00 -1.74 0.00 0.00 68.15 67.42 3i21 h THR 77 CO -0.20 0.03 -0.00 -0.26 0.37 0.00 0.00 175.52 175.46 3i21 h PHE 78 N 0.18 0.83 0.00 3.16 0.04 -0.59 -2.86 116.94 117.70 3i21 h PHE 78 Ca 0.14 -0.15 -0.01 0.00 2.80 0.00 0.00 57.97 60.75 3i21 h PHE 78 Cb 0.31 -0.21 -0.00 0.00 2.20 0.00 0.00 35.95 38.24 3i21 h PHE 78 CO -0.00 0.82 -0.03 0.00 -0.60 0.00 0.00 178.31 178.50 3i21 h ARG 79 N 0.59 0.00 -0.33 1.51 3.08 -1.36 -2.37 114.38 115.51 3i21 h ARG 79 Ca 0.12 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.16 3i21 h ARG 79 Cb 0.49 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.54 3i21 h ARG 79 CO 0.02 0.03 0.00 1.19 -1.07 0.00 0.00 179.97 180.15 3i21 n PHE 80 N -3.28 1.20 -3.80 3.04 3.01 -1.09 -4.67 117.46 111.88 3i21 n PHE 80 Ca -0.02 -0.87 -0.29 0.00 1.01 0.00 0.00 57.45 57.28 3i21 n PHE 80 Cb 0.17 -0.37 -0.13 0.00 -0.01 0.00 0.00 39.48 39.15 3i21 n PHE 80 CO 0.00 0.00 0.00 1.21 1.01 0.00 0.00 176.76 178.98 3i21 s ASN 81 N -1.70 3.93 0.61 4.37 3.04 -0.89 -4.98 114.94 119.31 3i21 s ASN 81 Ca 0.45 -3.09 0.29 0.00 0.04 0.00 0.00 52.86 50.55 3i21 s ASN 81 Cb 0.36 -1.30 1.57 0.00 -1.54 0.00 0.00 41.25 40.34 3i21 s ASN 81 CO 0.10 -0.20 1.95 -0.78 -3.04 0.00 0.00 177.10 175.13 3i21 h ASP 82 N 6.22 0.00 -0.92 -4.21 1.82 -1.83 0.31 116.42 117.81 3i21 h ASP 82 Ca 0.04 0.00 0.14 0.00 -0.39 0.00 0.00 57.03 56.82 3i21 h ASP 82 Cb 0.87 0.00 -0.07 0.00 0.68 0.00 0.00 39.33 40.81 3i21 h ASP 82 CO 0.59 0.00 0.59 0.00 -1.61 0.00 0.00 179.24 178.81 3i21 h ALA 83 N 1.48 1.75 -2.43 -0.78 0.00 -1.93 -3.41 119.26 113.93 3i21 h ALA 83 Ca 0.12 0.02 -0.48 0.00 0.00 0.00 0.00 54.91 54.57 3i21 h ALA 83 Cb 0.87 -0.14 0.12 0.00 0.00 0.00 0.00 17.79 18.64 3i21 h ALA 83 CO -0.00 0.00 0.31 0.54 0.00 0.00 0.00 179.25 180.10 3i21 s VAL 84 N -5.75 2.60 0.00 0.00 0.11 0.11 -1.34 120.40 116.12 3i21 s VAL 84 Ca -0.10 0.19 0.00 0.00 -2.93 0.00 0.00 61.98 59.14 3i21 s VAL 84 Cb 0.22 -2.91 0.00 0.00 -1.53 0.00 0.00 36.38 32.16 3i21 s VAL 84 CO 0.79 -0.25 0.00 2.30 -3.33 0.00 0.00 175.10 174.61 3i21 n ILE 85 N -3.62 0.00 -2.55 7.04 -5.35 -0.37 -4.86 119.36 109.66 3i21 n ILE 85 Ca 0.07 0.00 -0.43 0.00 -0.27 0.00 0.00 62.75 62.12 3i21 n ILE 85 Cb 0.57 0.00 -0.02 0.00 -1.74 0.00 0.00 39.64 38.45 3i21 n ILE 85 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 3i21 s ARG 86 N 1.26 4.14 0.13 6.28 0.52 -1.26 -4.90 118.95 125.11 3i21 s ARG 86 Ca 0.00 1.35 0.09 0.00 -0.52 0.00 0.00 55.73 56.65 3i21 s ARG 86 Cb 0.00 -3.74 -0.04 0.00 0.52 0.00 0.00 34.95 31.69 3i21 s ARG 86 CO 0.00 -0.81 -0.23 -1.54 0.02 0.00 0.00 175.30 172.74 3i21 s SER 87 N 1.82 2.88 -0.00 0.23 1.04 -1.26 -2.76 113.70 115.64 3i21 s SER 87 Ca 0.49 -0.75 -0.20 0.00 0.48 0.00 0.00 55.95 55.98 3i21 s SER 87 Cb -0.16 -0.18 0.04 0.00 0.10 0.00 0.00 66.02 65.82 3i21 s SER 87 CO 0.14 0.09 0.44 -0.32 0.98 0.00 0.00 173.24 174.57 3i21 s MET 88 N -2.15 0.85 0.03 4.02 0.00 -1.01 -5.00 119.30 116.05 3i21 s MET 88 Ca 0.11 -0.13 0.03 0.00 0.00 0.00 0.00 55.69 55.70 3i21 s MET 88 Cb -0.09 0.39 -0.02 0.00 0.00 0.00 0.00 34.83 35.11 3i21 s MET 88 CO 0.06 -0.27 -0.10 0.54 0.00 0.00 0.00 175.02 175.25 3i21 s VAL 89 N -1.68 0.78 0.38 10.11 0.11 -1.26 -1.12 120.40 127.72 3i21 s VAL 89 Ca -0.10 -0.80 0.08 0.00 -2.93 0.00 0.00 61.98 58.23 3i21 s VAL 89 Cb -0.02 -0.73 -0.06 0.00 -1.53 0.00 0.00 36.38 34.04 3i21 s VAL 89 CO 0.03 -0.06 0.04 -0.04 -3.33 0.00 0.00 175.10 171.75 3i21 s MET 90 N -0.96 2.05 0.93 1.54 1.00 -0.96 -4.89 119.30 118.01 3i21 s MET 90 Ca -0.01 -1.89 -0.15 0.00 0.00 0.00 0.00 55.69 53.64 3i21 s MET 90 Cb -0.07 -1.84 0.19 0.00 0.00 0.00 0.00 34.83 33.11 3i21 s MET 90 CO 0.01 0.03 1.29 -0.98 0.00 0.00 0.00 175.02 175.36 3i21 s ARG 91 N -3.75 0.82 0.05 2.03 1.70 -1.26 -2.39 118.95 116.15 3i21 s ARG 91 Ca 0.36 -0.42 -0.13 0.00 -0.47 0.00 0.00 55.73 55.07 3i21 s ARG 91 Cb 0.04 -1.89 -0.04 0.00 -0.57 0.00 0.00 34.95 32.48 3i21 s ARG 91 CO 0.19 -2.28 1.22 1.15 -1.08 0.00 0.00 175.30 174.50 3i21 h THR 92 N -1.52 0.00 -5.06 4.99 2.02 -1.93 -3.38 112.91 108.04 3i21 h THR 92 Ca -0.44 0.00 -0.18 0.00 0.77 0.00 0.00 66.41 66.56 3i21 h THR 92 Cb 1.24 0.00 -0.06 0.00 -1.74 0.00 0.00 68.15 67.59 3i21 h THR 92 CO 0.40 0.00 -0.25 2.29 0.37 0.00 0.00 175.52 178.33 3i21 n LYS 93 N -3.79 -2.62 -1.29 6.66 2.85 -1.26 -4.33 118.16 114.38 3i21 n LYS 93 Ca -0.01 0.22 0.08 0.00 -1.05 0.00 0.00 58.31 57.55 3i21 n LYS 93 Cb 0.13 -4.78 -0.05 0.00 -0.65 0.00 0.00 35.03 29.69 3i21 n LYS 93 CO 0.00 0.00 0.00 1.58 -0.05 0.00 0.00 177.40 178.93 3i21 n HIS 94 N -3.08 -3.49 -1.83 5.58 -0.00 -1.26 -4.87 115.22 106.26 3i21 n HIS 94 Ca -0.02 1.91 -0.37 0.00 -0.00 0.00 0.00 57.72 59.24 3i21 n HIS 94 Cb 0.52 -3.10 0.05 0.00 -0.00 0.00 0.00 29.99 27.46 3i21 n HIS 94 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3i21 s ALA 95 N -4.61 2.62 0.20 1.57 0.00 -1.26 -4.92 121.76 115.36 3i21 s ALA 95 Ca 0.00 1.22 0.10 0.00 0.00 0.00 0.00 51.96 53.28 3i21 s ALA 95 Cb 0.00 -3.53 -0.04 0.00 0.00 0.00 0.00 23.12 19.54 3i21 s ALA 95 CO 0.00 -1.38 -0.13 0.08 0.00 0.00 0.00 175.76 174.33 3i21 s VAL 96 N -1.39 2.93 -0.09 0.00 1.01 -1.26 -5.13 120.40 116.46 3i21 s VAL 96 Ca 0.76 -1.83 -0.03 0.00 0.00 0.00 0.00 61.98 60.88 3i21 s VAL 96 Cb -0.37 -2.46 0.04 0.00 0.00 0.00 0.00 36.38 33.59 3i21 s VAL 96 CO 0.42 -0.15 0.07 -0.89 0.00 0.00 0.00 175.10 174.55 3i21 s THR 97 N -1.79 -0.10 0.00 3.92 2.01 -1.26 -3.98 115.64 114.43 3i21 s THR 97 Ca 0.25 0.20 0.00 0.00 0.31 0.00 0.00 61.69 62.44 3i21 s THR 97 Cb -0.08 -0.32 0.00 0.00 0.01 0.00 0.00 72.50 72.11 3i21 s THR 97 CO 0.14 -0.00 0.00 -1.84 -0.69 0.00 0.00 174.62 172.23 3i21 n GLU 98 N 5.29 0.00 0.00 4.92 -0.00 -1.26 -4.95 120.64 124.64 3i21 n GLU 98 Ca -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 57.16 57.11 3i21 n GLU 98 Cb 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 31.44 31.94 3i21 n GLU 98 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 3i21 n ALA 99 N 0.41 0.00 -0.89 -1.84 0.00 -1.26 -5.06 120.51 111.86 3i21 n ALA 99 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i21 n ALA 99 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3i21 n ALA 99 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93