#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i21 s ILE 6 N 0.00 0.88 -0.73 0.55 1.09 -1.04 -4.79 121.20 117.16 3i21 s ILE 6 Ca 0.00 -0.21 -0.08 0.00 -1.10 0.00 0.00 60.65 59.26 3i21 s ILE 6 Cb 0.00 -0.91 0.19 0.00 -1.06 0.00 0.00 42.46 40.68 3i21 s ILE 6 CO 0.00 0.34 0.60 -0.13 -0.10 0.00 0.00 174.94 175.65 3i21 s ARG 7 N 1.64 3.06 -0.42 2.79 3.00 -1.13 0.96 118.95 128.85 3i21 s ARG 7 Ca 0.03 -2.54 -0.29 0.00 0.00 0.00 0.00 55.73 52.93 3i21 s ARG 7 Cb -0.13 -4.05 0.02 0.00 0.00 0.00 0.00 34.95 30.80 3i21 s ARG 7 CO -0.06 -1.23 1.13 0.96 0.00 0.00 0.00 175.30 176.10 3i21 s ILE 8 N -0.03 4.30 -0.39 1.52 -4.36 -1.21 -2.40 121.20 118.62 3i21 s ILE 8 Ca 0.18 1.40 -0.16 0.00 -0.26 0.00 0.00 60.65 61.80 3i21 s ILE 8 Cb -0.15 -4.52 0.01 0.00 1.25 0.00 0.00 42.46 39.04 3i21 s ILE 8 CO -0.06 -0.81 0.40 -0.13 0.24 0.00 0.00 174.94 174.58 3i21 s ARG 9 N 4.18 3.25 -0.72 0.37 0.52 -1.18 -3.86 118.95 121.51 3i21 s ARG 9 Ca 0.48 -0.66 -0.13 0.00 -0.52 0.00 0.00 55.73 54.89 3i21 s ARG 9 Cb -0.09 -3.91 0.19 0.00 0.52 0.00 0.00 34.95 31.65 3i21 s ARG 9 CO 0.26 -0.73 0.65 -0.51 0.02 0.00 0.00 175.30 174.99 3i21 s LEU 10 N 2.07 6.43 -0.09 2.53 1.43 -1.17 -2.64 118.68 127.24 3i21 s LEU 10 Ca 0.11 -2.46 -0.03 0.00 -1.03 0.00 0.00 54.13 50.73 3i21 s LEU 10 Cb -0.17 -2.17 -0.03 0.00 0.03 0.00 0.00 46.19 43.85 3i21 s LEU 10 CO 0.13 -0.62 0.02 -1.59 0.23 0.00 0.00 176.35 174.51 3i21 s LYS 11 N 0.53 3.07 0.07 1.70 0.00 -1.16 -1.31 119.74 122.64 3i21 s LYS 11 Ca 0.14 -0.38 -0.26 0.00 0.00 0.00 0.00 55.97 55.47 3i21 s LYS 11 Cb -0.16 -2.85 0.08 0.00 0.00 0.00 0.00 37.83 34.90 3i21 s LYS 11 CO -0.05 0.69 0.69 0.00 0.00 0.00 0.00 175.35 176.68 3i21 s ALA 12 N -0.84 -1.69 0.27 0.59 0.00 -0.95 -2.94 121.76 116.19 3i21 s ALA 12 Ca 0.13 0.81 0.07 0.00 0.00 0.00 0.00 51.96 52.97 3i21 s ALA 12 Cb -0.11 0.54 0.35 0.00 0.00 0.00 0.00 23.12 23.90 3i21 s ALA 12 CO 0.02 -0.65 1.62 0.74 0.00 0.00 0.00 175.76 177.49 3i21 h PHE 13 N 2.22 0.17 -3.31 0.00 -1.00 -1.89 -0.01 116.94 113.12 3i21 h PHE 13 Ca -0.29 -0.06 -0.66 0.00 2.81 0.00 0.00 57.97 59.77 3i21 h PHE 13 Cb 1.26 -0.03 -0.29 0.00 3.61 0.00 0.00 35.95 40.50 3i21 h PHE 13 CO 0.27 0.67 -0.77 -0.51 -1.61 0.00 0.00 178.31 176.36 3i21 s ASP 14 N -6.88 3.96 0.17 2.17 1.01 -1.26 -4.58 116.67 111.26 3i21 s ASP 14 Ca -0.03 -0.40 -0.11 0.00 0.71 0.00 0.00 52.55 52.72 3i21 s ASP 14 Cb 0.13 -1.63 0.06 0.00 1.01 0.00 0.00 42.92 42.49 3i21 s ASP 14 CO 0.78 0.07 1.66 0.45 0.21 0.00 0.00 175.17 178.34 3i21 h HIS 15 N 7.40 1.06 -0.75 4.23 3.86 -1.92 0.89 115.15 129.93 3i21 h HIS 15 Ca -0.34 -0.15 0.15 0.00 -1.16 0.00 0.00 60.37 58.87 3i21 h HIS 15 Cb 1.18 -0.29 -0.14 0.00 1.06 0.00 0.00 27.41 29.23 3i21 h HIS 15 CO 0.53 0.92 -0.16 0.00 0.86 0.00 0.00 177.93 180.08 3i21 h ARG 16 N 0.89 0.01 0.13 2.45 3.08 -1.97 0.62 114.38 119.59 3i21 h ARG 16 Ca 0.18 -0.00 -0.31 0.00 0.07 0.00 0.00 59.98 59.91 3i21 h ARG 16 Cb 0.44 -0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.48 3i21 h ARG 16 CO 0.01 0.01 -1.57 1.25 -1.07 0.00 0.00 179.97 178.60 3i21 h LEU 17 N 0.01 0.42 -1.87 3.04 5.85 -1.93 -0.48 115.31 120.36 3i21 h LEU 17 Ca 0.37 -0.60 -0.02 0.00 0.84 0.00 0.00 57.88 58.47 3i21 h LEU 17 Cb 0.58 -0.14 -0.00 0.00 0.37 0.00 0.00 40.66 41.47 3i21 h LEU 17 CO -0.75 1.50 -0.11 -0.29 -0.34 0.00 0.00 178.44 178.45 3i21 h ILE 18 N 0.07 0.46 0.01 4.05 2.10 -0.24 -0.39 117.51 123.57 3i21 h ILE 18 Ca -0.26 -0.55 -0.36 0.00 1.08 0.00 0.00 64.86 64.77 3i21 h ILE 18 Cb 2.03 1.38 -0.06 0.00 -1.09 0.00 0.00 36.82 39.08 3i21 h ILE 18 CO 0.16 0.11 -2.24 -0.67 -1.08 0.00 0.00 178.15 174.43 3i21 n ASP 19 N -3.51 0.75 -0.29 2.19 -0.08 0.21 -3.57 116.55 112.25 3i21 n ASP 19 Ca -0.01 0.07 -0.05 0.00 -1.51 0.00 0.00 54.79 53.29 3i21 n ASP 19 Cb 0.25 0.35 0.07 0.00 2.34 0.00 0.00 41.12 44.13 3i21 n ASP 19 CO 0.00 0.00 0.00 -0.61 0.12 0.00 0.00 177.20 176.71 3i21 h GLN 20 N 0.01 1.14 0.40 -0.67 -0.00 -0.81 -2.55 115.11 112.62 3i21 h GLN 20 Ca -0.49 -0.16 -0.02 0.00 -0.00 0.00 0.00 58.65 57.98 3i21 h GLN 20 Cb 2.11 -0.21 0.00 0.00 0.00 0.00 0.00 27.48 29.39 3i21 h GLN 20 CO 0.02 0.87 -0.19 0.00 0.00 0.00 0.00 178.83 179.52 3i21 h ALA 21 N 1.21 -1.00 -1.63 3.38 0.00 -1.24 -2.84 119.26 117.14 3i21 h ALA 21 Ca 0.28 -0.12 0.47 0.00 0.00 0.00 0.00 54.91 55.54 3i21 h ALA 21 Cb 0.09 0.21 -0.07 0.00 0.00 0.00 0.00 17.79 18.02 3i21 h ALA 21 CO -0.04 -0.96 1.18 1.15 0.00 0.00 0.00 179.25 180.58 3i21 h THR 22 N -0.60 0.18 0.22 0.00 2.02 -1.61 0.59 112.91 113.71 3i21 h THR 22 Ca -0.05 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.11 3i21 h THR 22 Cb 0.41 0.18 0.00 0.00 -1.74 0.00 0.00 68.15 67.00 3i21 h THR 22 CO 0.09 0.00 -0.10 0.00 0.37 0.00 0.00 175.52 175.88 3i21 h ALA 23 N 1.17 -1.01 0.00 6.16 0.00 -1.22 -2.61 119.26 121.75 3i21 h ALA 23 Ca 0.77 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.60 3i21 h ALA 23 Cb 3.12 0.11 -0.00 0.00 0.00 0.00 0.00 17.79 21.02 3i21 h ALA 23 CO -0.01 -0.98 -0.11 0.93 0.00 0.00 0.00 179.25 179.08 3i21 h GLU 24 N -0.31 0.00 -0.90 0.00 4.39 -0.91 -2.35 114.58 114.50 3i21 h GLU 24 Ca -0.03 0.00 -0.12 0.00 0.34 0.00 0.00 59.36 59.55 3i21 h GLU 24 Cb 0.22 0.00 -0.07 0.00 -0.10 0.00 0.00 28.75 28.80 3i21 h GLU 24 CO 0.05 0.11 0.16 -0.89 -1.16 0.00 0.00 179.01 177.27 3i21 n ILE 25 N -4.16 1.67 0.00 3.13 5.41 0.19 -3.81 119.36 121.79 3i21 n ILE 25 Ca -0.03 -0.78 0.00 0.00 1.00 0.00 0.00 62.75 62.94 3i21 n ILE 25 Cb 0.19 -0.57 0.00 0.00 -0.71 0.00 0.00 39.64 38.54 3i21 n ILE 25 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 3i21 n VAL 26 N 0.01 0.00 0.61 1.39 0.31 -0.99 -4.66 118.33 115.01 3i21 n VAL 26 Ca 0.21 0.00 0.05 0.00 -0.01 0.00 0.00 64.34 64.59 3i21 n VAL 26 Cb 0.88 -0.14 0.29 0.00 -0.91 0.00 0.00 33.84 33.96 3i21 n VAL 26 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3i21 n GLU 27 N -1.79 0.30 -0.02 5.55 -0.58 -0.92 0.63 120.64 123.81 3i21 n GLU 27 Ca 0.00 0.02 -0.04 0.00 -0.42 0.00 0.00 57.16 56.72 3i21 n GLU 27 Cb 0.00 -1.50 -0.02 0.00 -0.57 0.00 0.00 31.44 29.36 3i21 n GLU 27 CO 0.00 0.00 0.00 -2.37 -0.48 0.00 0.00 177.13 174.28 3i21 n THR 28 N -1.02 0.23 -0.02 2.62 5.66 -1.25 -4.29 114.28 116.21 3i21 n THR 28 Ca 0.07 -0.07 -0.17 0.00 -3.05 0.00 0.00 64.05 60.83 3i21 n THR 28 Cb 0.04 -1.17 -0.14 0.00 -1.55 0.00 0.00 70.33 67.51 3i21 n THR 28 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 3i21 h ALA 29 N -0.09 -0.03 0.00 1.79 0.00 -1.80 -3.17 119.26 115.97 3i21 h ALA 29 Ca -0.10 -0.61 0.00 0.00 0.00 0.00 0.00 54.91 54.20 3i21 h ALA 29 Cb 1.11 0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.97 3i21 h ALA 29 CO -0.04 0.20 0.00 -0.22 0.00 0.00 0.00 179.25 179.18 3i21 h LYS 30 N -0.71 0.00 0.02 0.00 3.11 -0.10 -3.23 116.57 115.66 3i21 h LYS 30 Ca -0.08 0.00 -0.00 0.00 -2.81 0.00 0.00 60.65 57.76 3i21 h LYS 30 Cb 1.31 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.54 3i21 h LYS 30 CO 0.07 0.00 -0.01 -0.09 -2.81 0.00 0.00 179.45 176.61 3i21 h ARG 31 N 0.00 -0.02 -6.51 1.90 2.43 -1.57 -3.41 114.38 107.19 3i21 h ARG 31 Ca 0.00 0.00 -0.53 0.00 -0.81 0.00 0.00 59.98 58.64 3i21 h ARG 31 Cb 0.37 0.00 0.02 0.00 -0.42 0.00 0.00 29.97 29.94 3i21 h ARG 31 CO 0.00 -0.01 0.74 -0.08 -1.51 0.00 0.00 179.97 179.11 3i21 s THR 32 N -2.32 3.40 0.02 0.20 -1.32 -1.20 -4.52 115.64 109.90 3i21 s THR 32 Ca -0.00 0.98 0.00 0.00 -1.21 0.00 0.00 61.69 61.45 3i21 s THR 32 Cb 0.00 -3.63 0.00 0.00 -1.51 0.00 0.00 72.50 67.36 3i21 s THR 32 CO 0.01 0.06 0.00 0.61 -2.21 0.00 0.00 174.62 173.09 3i21 n GLY 33 N 3.52 -4.04 3.02 6.08 0.00 -1.26 -4.70 105.19 107.81 3i21 n GLY 33 Ca 0.12 -0.36 -0.32 0.00 0.00 0.00 0.00 46.02 45.45 3i21 n GLY 33 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i21 n ALA 34 N 0.71 2.94 -1.07 4.61 0.00 -1.26 -4.64 120.51 121.81 3i21 n ALA 34 Ca 0.00 -2.41 0.00 0.00 0.00 0.00 0.00 53.44 51.03 3i21 n ALA 34 Cb 0.00 -3.33 0.00 0.00 0.00 0.00 0.00 19.45 16.12 3i21 n ALA 34 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3i21 n GLN 35 N 6.16 0.00 -2.51 0.00 -0.06 -1.26 -5.07 117.38 114.64 3i21 n GLN 35 Ca 0.41 0.00 -0.03 0.00 -2.00 0.00 0.00 57.00 55.38 3i21 n GLN 35 Cb 0.28 0.00 -0.03 0.00 -4.06 0.00 0.00 30.24 26.43 3i21 n GLN 35 CO 0.00 0.00 0.00 0.28 -0.20 0.00 0.00 177.06 177.14 3i21 n VAL 36 N 0.00-12.48 0.23 1.69 0.31 -1.26 -4.97 118.33 101.84 3i21 n VAL 36 Ca 0.00 2.80 0.03 0.00 -0.01 0.00 0.00 64.34 67.16 3i21 n VAL 36 Cb 0.00 -6.13 0.00 0.00 -0.91 0.00 0.00 33.84 26.80 3i21 n VAL 36 CO 0.00 0.00 0.00 -1.14 -1.32 0.00 0.00 176.83 174.37 3i21 n ARG 37 N 1.82 1.89 -1.09 5.55 3.00 -1.22 -5.07 116.66 121.54 3i21 n ARG 37 Ca -0.24 -0.51 0.00 0.00 -0.00 0.00 0.00 57.85 57.10 3i21 n ARG 37 Cb 0.37 -0.96 0.00 0.00 0.00 0.00 0.00 32.46 31.87 3i21 n ARG 37 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 3i21 n GLY 38 N 0.61 -4.32 3.63 5.14 0.00 -1.19 -4.87 105.19 104.19 3i21 n GLY 38 Ca 0.02 -0.57 -0.43 0.00 0.00 0.00 0.00 46.02 45.04 3i21 n GLY 38 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3i21 s PRO 39 N -2.17 3.79 -0.01 1.61 0.04 -1.26 -4.03 135.00 132.97 3i21 s PRO 39 Ca 0.00 1.75 -0.22 0.00 0.04 0.00 0.00 61.00 62.57 3i21 s PRO 39 Cb 0.00 -4.06 -0.05 0.00 0.04 0.00 0.00 34.50 30.43 3i21 s PRO 39 CO 0.00 -1.30 0.66 0.42 0.04 0.00 0.00 177.00 176.82 3i21 s ILE 40 N 5.28 4.91 0.03 0.56 1.09 -1.26 -4.74 121.20 127.07 3i21 s ILE 40 Ca 0.74 1.38 -0.24 0.00 -1.10 0.00 0.00 60.65 61.43 3i21 s ILE 40 Cb -0.27 -4.00 -0.17 0.00 -1.06 0.00 0.00 42.46 36.96 3i21 s ILE 40 CO 0.30 0.36 1.45 1.55 -0.10 0.00 0.00 174.94 178.50 3i21 h PRO 41 N 5.99 0.05 -2.98 2.79 0.13 -1.93 -3.07 132.00 132.97 3i21 h PRO 41 Ca -0.44 -0.01 0.35 0.00 -0.87 0.00 0.00 66.00 65.03 3i21 h PRO 41 Cb 1.20 -0.00 -0.10 0.00 0.13 0.00 0.00 31.00 32.22 3i21 h PRO 41 CO 0.72 0.33 -0.59 1.28 -0.23 0.00 0.00 178.00 179.51 3i21 n LEU 42 N -4.91 -0.70 -4.81 1.56 4.32 -1.26 -4.00 117.00 107.20 3i21 n LEU 42 Ca -0.07 1.56 -0.32 0.00 -0.02 0.00 0.00 56.01 57.16 3i21 n LEU 42 Cb 0.17 -4.08 0.04 0.00 -1.62 0.00 0.00 43.42 37.94 3i21 n LEU 42 CO 0.34 -3.30 0.71 -2.16 -1.22 0.00 0.00 177.39 171.75 3i21 s PRO 43 N -2.46 2.98 0.12 3.23 0.04 -1.26 -4.86 135.00 132.79 3i21 s PRO 43 Ca 0.00 1.06 -0.02 0.00 0.04 0.00 0.00 61.00 62.08 3i21 s PRO 43 Cb 0.00 -1.99 0.03 0.00 0.04 0.00 0.00 34.50 32.57 3i21 s PRO 43 CO 0.00 -1.07 0.16 2.41 0.04 0.00 0.00 177.00 178.54 3i21 n THR 44 N -2.82 0.00 0.00 1.26 -1.04 -1.26 -4.57 114.28 105.85 3i21 n THR 44 Ca 0.08 -0.13 0.00 0.00 -2.04 0.00 0.00 64.05 61.96 3i21 n THR 44 Cb 0.53 -1.86 0.00 0.00 -1.82 0.00 0.00 70.33 67.18 3i21 n THR 44 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 3i21 n ARG 45 N -1.33 0.78 -1.76 -2.82 1.74 -0.78 -4.95 116.66 107.53 3i21 n ARG 45 Ca 0.02 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.10 3i21 n ARG 45 Cb 0.07 -0.69 0.00 0.00 -1.02 0.00 0.00 32.46 30.82 3i21 n ARG 45 CO 0.00 0.00 0.00 0.36 -1.52 0.00 0.00 177.63 176.47 3i21 n LYS 46 N -1.47 -0.42 -2.65 5.56 2.85 -1.24 -4.76 118.16 116.03 3i21 n LYS 46 Ca 0.00 0.53 -0.43 0.00 -1.05 0.00 0.00 58.31 57.36 3i21 n LYS 46 Cb 0.19 -0.47 -0.03 0.00 -0.65 0.00 0.00 35.03 34.08 3i21 n LYS 46 CO 0.00 0.00 0.00 -1.21 -0.05 0.00 0.00 177.40 176.14 3i21 s GLU 47 N -0.25 3.65 0.11 -1.58 0.41 -1.12 -4.77 118.70 115.13 3i21 s GLU 47 Ca 0.00 0.42 -0.31 0.00 -0.41 0.00 0.00 54.97 54.67 3i21 s GLU 47 Cb 0.00 -3.93 -0.10 0.00 -1.78 0.00 0.00 34.13 28.32 3i21 s GLU 47 CO 0.00 -1.39 1.82 -0.98 -0.49 0.00 0.00 175.26 174.22 3i21 s ARG 48 N 4.36 4.14 -0.27 1.61 1.70 -1.26 -3.15 118.95 126.08 3i21 s ARG 48 Ca 0.45 2.56 -0.02 0.00 -0.47 0.00 0.00 55.73 58.24 3i21 s ARG 48 Cb -0.08 -3.66 0.11 0.00 -0.57 0.00 0.00 34.95 30.76 3i21 s ARG 48 CO 0.30 -0.84 0.22 -0.06 -1.08 0.00 0.00 175.30 173.84 3i21 s PHE 49 N 2.93 -0.16 -0.12 5.89 0.40 -0.29 -5.00 117.98 121.63 3i21 s PHE 49 Ca 0.81 -0.33 -0.02 0.00 -0.60 0.00 0.00 56.93 56.79 3i21 s PHE 49 Cb -0.45 -0.59 -0.03 0.00 0.51 0.00 0.00 43.02 42.46 3i21 s PHE 49 CO 0.36 -0.82 -0.05 0.95 0.70 0.00 0.00 175.22 176.37 3i21 s THR 50 N 2.26 3.83 0.05 0.64 -4.23 -1.26 0.41 115.64 117.35 3i21 s THR 50 Ca 0.08 -0.40 0.01 0.00 -1.18 0.00 0.00 61.69 60.21 3i21 s THR 50 Cb -0.15 -2.63 -0.03 0.00 1.34 0.00 0.00 72.50 71.03 3i21 s THR 50 CO -0.29 0.54 -0.06 0.68 -0.54 0.00 0.00 174.62 174.94 3i21 s VAL 51 N -0.14 0.47 1.30 2.29 -7.23 0.27 -4.91 120.40 112.44 3i21 s VAL 51 Ca 0.02 -1.25 -0.19 0.00 -1.81 0.00 0.00 61.98 58.75 3i21 s VAL 51 Cb -0.13 -0.80 0.30 0.00 0.56 0.00 0.00 36.38 36.31 3i21 s VAL 51 CO 0.03 -0.54 0.76 0.18 -0.31 0.00 0.00 175.10 175.22 3i21 n LEU 52 N 1.12 -1.18 0.00 1.32 4.77 -1.26 0.20 117.00 121.97 3i21 n LEU 52 Ca -0.20 -0.53 0.00 0.00 -0.03 0.00 0.00 56.01 55.25 3i21 n LEU 52 Cb 0.56 -1.05 0.00 0.00 -2.33 0.00 0.00 43.42 40.61 3i21 n LEU 52 CO 0.23 -3.90 -0.12 0.00 -1.33 0.00 0.00 177.39 172.27 3i21 n ILE 53 N -5.28 0.00 -3.02 -0.08 3.06 -1.26 -4.41 119.36 108.37 3i21 n ILE 53 Ca 0.08 0.00 -0.38 0.00 -2.50 0.00 0.00 62.75 59.95 3i21 n ILE 53 Cb 0.55 -0.17 -0.06 0.00 0.54 0.00 0.00 39.64 40.50 3i21 n ILE 53 CO 0.00 0.00 0.00 -0.55 -2.50 0.00 0.00 176.55 173.50 3i21 s SER 54 N -2.48 7.24 0.46 9.51 0.15 -1.26 -4.96 113.70 122.36 3i21 s SER 54 Ca 0.00 1.56 0.16 0.00 0.70 0.00 0.00 55.95 58.37 3i21 s SER 54 Cb 0.00 -2.47 1.11 0.00 -1.71 0.00 0.00 66.02 62.96 3i21 s SER 54 CO 0.00 0.12 2.01 1.55 1.20 0.00 0.00 173.24 178.12 3i21 h PRO 55 N 3.88 0.29 -3.67 5.44 0.13 -1.99 -3.43 132.00 132.64 3i21 h PRO 55 Ca -0.47 -0.02 -0.22 0.00 -0.87 0.00 0.00 66.00 64.42 3i21 h PRO 55 Cb 1.20 -0.06 -0.27 0.00 0.13 0.00 0.00 31.00 31.99 3i21 h PRO 55 CO 0.65 0.19 -0.69 -1.58 -0.23 0.00 0.00 178.00 176.35 3i21 s HIS 56 N -5.29 -0.02 0.00 1.56 2.46 -1.26 -5.12 115.29 107.63 3i21 s HIS 56 Ca -0.07 0.05 0.00 0.00 0.47 0.00 0.00 55.06 55.51 3i21 s HIS 56 Cb 0.19 0.00 0.00 0.00 -0.13 0.00 0.00 32.58 32.64 3i21 s HIS 56 CO 0.73 -0.02 0.00 1.55 -2.47 0.00 0.00 174.74 174.53 3i21 n VAL 57 N 3.00 0.00 -3.48 0.89 3.14 -1.26 -4.87 118.33 115.75 3i21 n VAL 57 Ca -0.13 0.00 -0.19 0.00 -2.96 0.00 0.00 64.34 61.06 3i21 n VAL 57 Cb 0.60 0.00 0.08 0.00 -1.06 0.00 0.00 33.84 33.46 3i21 n VAL 57 CO 0.00 0.00 0.00 0.59 -6.46 0.00 0.00 176.83 170.96 3i21 n ASN 58 N -3.40 -3.70 0.17 6.55 3.02 -1.26 -4.73 115.26 111.91 3i21 n ASN 58 Ca 0.00 -0.58 0.18 0.00 -0.03 0.00 0.00 54.58 54.15 3i21 n ASN 58 Cb 0.00 -5.02 0.80 0.00 -0.61 0.00 0.00 39.78 34.95 3i21 n ASN 58 CO 0.00 0.00 0.00 0.07 -2.62 0.00 0.00 177.26 174.71 3i21 h LYS 59 N -2.18 0.00 -1.65 3.52 5.09 -1.97 -2.85 116.57 116.52 3i21 h LYS 59 Ca -0.57 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.17 3i21 h LYS 59 Cb 1.35 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.68 3i21 h LYS 59 CO 0.52 0.00 0.00 -0.25 -2.09 0.00 0.00 179.45 177.63 3i21 n ASP 60 N -3.71 3.48 0.00 7.07 10.43 -1.26 -4.19 116.55 128.37 3i21 n ASP 60 Ca 0.04 -1.90 0.00 0.00 2.57 0.00 0.00 54.79 55.49 3i21 n ASP 60 Cb 0.44 -0.69 0.00 0.00 1.84 0.00 0.00 41.12 42.71 3i21 n ASP 60 CO 0.00 0.00 0.00 0.00 -1.07 0.00 0.00 177.20 176.13 3i21 n ALA 61 N 1.17 0.68 -0.82 2.24 0.00 -1.08 -5.16 120.51 117.54 3i21 n ALA 61 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i21 n ALA 61 Cb 0.40 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.85 3i21 n ALA 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3i21 n ARG 62 N 0.00 -2.16 -5.04 0.00 1.74 -1.26 -4.97 116.66 104.97 3i21 n ARG 62 Ca 0.00 1.67 -0.28 0.00 -0.77 0.00 0.00 57.85 58.47 3i21 n ARG 62 Cb 0.00 -2.08 -0.15 0.00 -1.02 0.00 0.00 32.46 29.20 3i21 n ARG 62 CO 0.00 0.00 0.00 0.34 -1.52 0.00 0.00 177.63 176.45 3i21 s ASP 63 N -4.18 2.64 -0.20 0.55 -1.08 0.53 -4.84 116.67 110.09 3i21 s ASP 63 Ca 0.00 -0.43 -0.06 0.00 -0.52 0.00 0.00 52.55 51.55 3i21 s ASP 63 Cb 0.00 -0.28 -0.03 0.00 -1.46 0.00 0.00 42.92 41.15 3i21 s ASP 63 CO 0.00 0.26 0.01 -1.10 0.52 0.00 0.00 175.17 174.87 3i21 s GLN 64 N -0.64 3.66 0.17 4.34 -1.52 -1.26 -0.56 119.66 123.84 3i21 s GLN 64 Ca 0.09 -0.50 0.08 0.00 -1.95 0.00 0.00 55.36 53.08 3i21 s GLN 64 Cb -0.09 -3.12 -0.04 0.00 -0.22 0.00 0.00 33.01 29.54 3i21 s GLN 64 CO -0.00 0.02 -0.18 0.71 -0.25 0.00 0.00 175.29 175.58 3i21 s TYR 65 N 1.00 1.81 0.07 0.91 4.12 0.16 -4.98 117.35 120.45 3i21 s TYR 65 Ca 0.02 -0.47 0.05 0.00 0.02 0.00 0.00 57.07 56.69 3i21 s TYR 65 Cb -0.14 -0.90 -0.03 0.00 -1.52 0.00 0.00 41.96 39.37 3i21 s TYR 65 CO 0.02 0.33 -0.14 -2.00 0.02 0.00 0.00 175.55 173.78 3i21 s GLU 66 N -2.83 0.84 -0.46 -0.62 2.12 -1.26 -1.14 118.70 115.35 3i21 s GLU 66 Ca 0.16 -0.94 0.05 0.00 0.36 0.00 0.00 54.97 54.60 3i21 s GLU 66 Cb -0.05 -0.86 0.18 0.00 0.26 0.00 0.00 34.13 33.66 3i21 s GLU 66 CO 0.07 0.19 0.40 0.44 -0.54 0.00 0.00 175.26 175.81 3i21 n ILE 67 N 1.35 -0.62 -2.00 -3.70 -5.35 -1.19 -4.90 119.36 102.95 3i21 n ILE 67 Ca -0.21 -3.76 -0.43 0.00 -0.27 0.00 0.00 62.75 58.08 3i21 n ILE 67 Cb 0.54 -1.78 -0.03 0.00 -1.74 0.00 0.00 39.64 36.63 3i21 n ILE 67 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3i21 s ARG 68 N -0.39 3.62 -0.21 6.28 1.70 -1.26 -2.79 118.95 125.90 3i21 s ARG 68 Ca 0.32 1.69 -0.07 0.00 -0.47 0.00 0.00 55.73 57.20 3i21 s ARG 68 Cb 0.04 -4.12 -0.03 0.00 -0.57 0.00 0.00 34.95 30.27 3i21 s ARG 68 CO -0.18 -1.52 0.05 0.99 -1.08 0.00 0.00 175.30 173.56 3i21 s THR 69 N 5.94 4.37 0.52 4.99 2.01 -1.26 -4.33 115.64 127.88 3i21 s THR 69 Ca 0.78 -0.17 0.04 0.00 0.31 0.00 0.00 61.69 62.65 3i21 s THR 69 Cb -0.26 -3.00 0.04 0.00 0.01 0.00 0.00 72.50 69.30 3i21 s THR 69 CO 0.32 0.41 0.34 1.41 -0.69 0.00 0.00 174.62 176.41 3i21 n HIS 70 N 4.24 -0.38 -3.51 4.92 8.25 -0.02 -1.87 115.22 126.85 3i21 n HIS 70 Ca -0.16 -2.27 -0.13 0.00 -0.26 0.00 0.00 57.72 54.90 3i21 n HIS 70 Cb 0.52 -0.42 -0.04 0.00 1.12 0.00 0.00 29.99 31.17 3i21 n HIS 70 CO 0.00 0.00 0.00 -1.17 0.64 0.00 0.00 176.34 175.81 3i21 s LEU 71 N 0.00 -0.24 0.00 2.41 2.96 -1.25 -2.23 118.68 120.32 3i21 s LEU 71 Ca 0.26 0.04 0.05 0.00 -0.22 0.00 0.00 54.13 54.26 3i21 s LEU 71 Cb -0.02 2.31 -0.02 0.00 0.50 0.00 0.00 46.19 48.96 3i21 s LEU 71 CO 0.16 -0.85 0.24 0.54 -1.32 0.00 0.00 176.35 175.13 3i21 n ARG 72 N -0.02 0.35 0.06 1.98 5.12 -0.42 -4.39 116.66 119.33 3i21 n ARG 72 Ca -0.17 -2.58 0.00 0.00 -1.93 0.00 0.00 57.85 53.17 3i21 n ARG 72 Cb 0.63 2.16 0.00 0.00 -1.16 0.00 0.00 32.46 34.09 3i21 n ARG 72 CO 0.00 0.00 0.00 1.28 -1.93 0.00 0.00 177.63 176.98 3i21 n LEU 73 N 0.00 -0.05 0.00 0.55 4.77 -1.16 -3.04 117.00 118.07 3i21 n LEU 73 Ca 0.05 0.21 0.00 0.00 -0.03 0.00 0.00 56.01 56.24 3i21 n LEU 73 Cb 0.48 0.17 0.00 0.00 -2.33 0.00 0.00 43.42 41.73 3i21 n LEU 73 CO 0.24 -0.61 0.00 0.52 -1.33 0.00 0.00 177.39 176.21 3i21 n VAL 74 N -2.95 0.00 -0.43 4.08 0.31 -1.26 -3.32 118.33 114.77 3i21 n VAL 74 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3i21 n VAL 74 Cb 0.02 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.95 3i21 n VAL 74 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 3i21 n ASP 75 N 1.75 -2.91 -4.61 4.52 4.64 -1.26 -3.18 116.55 115.49 3i21 n ASP 75 Ca 0.00 0.17 -0.26 0.00 -1.38 0.00 0.00 54.79 53.32 3i21 n ASP 75 Cb 0.00 -0.49 -0.10 0.00 -1.04 0.00 0.00 41.12 39.49 3i21 n ASP 75 CO 0.00 0.00 0.00 -0.63 -0.82 0.00 0.00 177.20 175.75 3i21 s ILE 76 N -0.68 2.23 0.00 5.18 1.01 0.27 -3.52 121.20 125.70 3i21 s ILE 76 Ca 0.00 -2.02 0.00 0.00 0.00 0.00 0.00 60.65 58.63 3i21 s ILE 76 Cb 0.00 -2.85 0.00 0.00 0.01 0.00 0.00 42.46 39.62 3i21 s ILE 76 CO 0.00 -0.10 0.00 0.52 0.00 0.00 0.00 174.94 175.36 3i21 n VAL 77 N -0.95 0.00 -3.36 2.92 0.31 -1.26 -2.49 118.33 113.50 3i21 n VAL 77 Ca -0.04 0.00 -0.42 0.00 -0.01 0.00 0.00 64.34 63.87 3i21 n VAL 77 Cb 0.65 -0.24 -0.09 0.00 -0.91 0.00 0.00 33.84 33.25 3i21 n VAL 77 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 3i21 s GLU 78 N -1.34 3.33 -0.04 5.55 8.01 -1.26 -0.76 118.70 132.19 3i21 s GLU 78 Ca 0.00 -0.58 -0.03 0.00 0.01 0.00 0.00 54.97 54.36 3i21 s GLU 78 Cb 0.00 -3.88 -0.14 0.00 -4.31 0.00 0.00 34.13 25.80 3i21 s GLU 78 CO 0.00 -0.69 2.16 -2.30 0.01 0.00 0.00 175.26 174.45 3i21 n PRO 79 N 5.49 1.11 -3.18 0.39 -0.02 -1.26 -4.35 135.00 133.18 3i21 n PRO 79 Ca -0.08 -0.57 -0.40 0.00 -2.02 0.00 0.00 63.50 60.43 3i21 n PRO 79 Cb 0.48 -1.80 -0.06 0.00 -0.02 0.00 0.00 33.50 32.10 3i21 n PRO 79 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 3i21 s THR 80 N 2.01 5.06 0.00 3.45 2.01 -1.26 -4.88 115.64 122.02 3i21 s THR 80 Ca 0.36 1.07 0.00 0.00 0.31 0.00 0.00 61.69 63.42 3i21 s THR 80 Cb 0.17 -3.89 0.00 0.00 0.01 0.00 0.00 72.50 68.78 3i21 s THR 80 CO -0.00 0.13 0.61 1.21 -0.69 0.00 0.00 174.62 175.89 3i21 n GLU 81 N 4.99 0.00 0.00 4.92 0.00 -1.26 -0.62 120.64 128.67 3i21 n GLU 81 Ca -0.03 0.61 0.00 0.00 0.00 0.00 0.00 57.16 57.74 3i21 n GLU 81 Cb 0.50 -0.92 0.00 0.00 0.00 0.00 0.00 31.44 31.02 3i21 n GLU 81 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.13 177.49 3i21 n LYS 82 N -2.60 0.11 0.00 5.31 -0.00 -1.26 0.13 118.16 119.85 3i21 n LYS 82 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.31 3i21 n LYS 82 Cb 0.00 -1.02 0.00 0.00 -0.00 0.00 0.00 35.03 34.01 3i21 n LYS 82 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.40 179.81 3i21 n THR 83 N -0.23 0.00 0.00 0.58 -1.04 0.21 -4.80 114.28 109.00 3i21 n THR 83 Ca 0.00 -0.02 0.00 0.00 -2.04 0.00 0.00 64.05 61.99 3i21 n THR 83 Cb 0.01 0.56 0.00 0.00 -1.82 0.00 0.00 70.33 69.08 3i21 n THR 83 CO 0.00 0.00 0.00 1.33 -0.64 0.00 0.00 175.07 175.76 3i21 n VAL 84 N -0.07 0.00 -0.07 12.58 0.24 0.12 -4.54 118.33 126.59 3i21 n VAL 84 Ca 0.00 0.00 0.24 0.00 -2.04 0.00 0.00 64.34 62.54 3i21 n VAL 84 Cb 0.00 -0.06 0.72 0.00 -1.47 0.00 0.00 33.84 33.03 3i21 n VAL 84 CO 0.00 0.00 0.00 -0.78 -2.14 0.00 0.00 176.83 173.91 3i21 h ASP 85 N 0.00 0.00 -2.00 -1.34 1.82 -1.79 0.25 116.42 113.36 3i21 h ASP 85 Ca 0.00 0.00 -0.78 0.00 -0.39 0.00 0.00 57.03 55.86 3i21 h ASP 85 Cb 0.00 0.00 -0.21 0.00 0.68 0.00 0.00 39.33 39.80 3i21 h ASP 85 CO 0.00 0.00 1.50 0.00 -1.61 0.00 0.00 179.24 179.13 3i21 n ALA 86 N -2.62 5.86 0.00 -0.78 0.00 0.88 -2.90 120.51 120.95 3i21 n ALA 86 Ca 0.13 -4.48 0.00 0.00 0.00 0.00 0.00 53.44 49.09 3i21 n ALA 86 Cb 0.78 -2.53 0.00 0.00 0.00 0.00 0.00 19.45 17.70 3i21 n ALA 86 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 3i21 n LEU 87 N 1.54 0.00 0.21 0.00 -0.00 0.12 -3.33 117.00 115.54 3i21 n LEU 87 Ca 0.43 0.00 0.08 0.00 -0.00 0.00 0.00 56.01 56.53 3i21 n LEU 87 Cb 0.30 0.00 0.44 0.00 -0.00 0.00 0.00 43.42 44.16 3i21 n LEU 87 CO 0.68 0.00 0.77 0.24 -0.00 0.00 0.00 177.39 179.08 3i21 h MET 88 N 0.00 0.00 0.00 1.96 2.86 -0.76 -0.35 114.93 118.64 3i21 h MET 88 Ca 0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 3i21 h MET 88 Cb 0.00 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.66 3i21 h MET 88 CO 0.00 0.27 0.00 -2.13 1.06 0.00 0.00 176.91 176.11 3i21 n ARG 89 N -3.49 0.88 -1.44 1.72 0.63 -1.14 -3.13 116.66 110.68 3i21 n ARG 89 Ca -0.00 0.00 -0.15 0.00 -0.92 0.00 0.00 57.85 56.78 3i21 n ARG 89 Cb 0.44 -1.36 0.10 0.00 0.45 0.00 0.00 32.46 32.08 3i21 n ARG 89 CO 0.00 0.00 0.00 -0.11 -2.51 0.00 0.00 177.63 175.01 3i21 n LEU 90 N -0.86 4.48 -4.50 6.15 0.00 -0.14 -4.97 117.00 117.16 3i21 n LEU 90 Ca 0.15 -4.37 -0.43 0.00 0.00 0.00 0.00 56.01 51.36 3i21 n LEU 90 Cb 0.07 -0.48 -0.01 0.00 0.00 0.00 0.00 43.42 43.00 3i21 n LEU 90 CO 0.11 1.77 1.40 1.51 0.00 0.00 0.00 177.39 182.18 3i21 s ASP 91 N -3.22 6.79 0.00 1.96 3.84 -1.18 -4.57 116.67 120.28 3i21 s ASP 91 Ca 0.48 -2.32 0.00 0.00 -0.00 0.00 0.00 52.55 50.71 3i21 s ASP 91 Cb 0.41 -2.47 0.00 0.00 -1.38 0.00 0.00 42.92 39.48 3i21 s ASP 91 CO 0.00 -1.07 0.00 0.00 -0.00 0.00 0.00 175.17 174.11 3i21 n LEU 92 N 7.06 0.00 -4.44 2.11 -0.00 -1.26 -5.00 117.00 115.47 3i21 n LEU 92 Ca 0.35 0.00 -0.14 0.00 -0.00 0.00 0.00 56.01 56.22 3i21 n LEU 92 Cb 0.47 0.00 -0.12 0.00 -0.00 0.00 0.00 43.42 43.77 3i21 n LEU 92 CO 0.62 0.00 1.44 0.00 -0.00 0.00 0.00 177.39 179.45 3i21 n ALA 93 N -1.12 0.61 -1.68 1.47 0.00 -1.26 -4.86 120.51 113.67 3i21 n ALA 93 Ca 0.00 -1.28 -0.02 0.00 0.00 0.00 0.00 53.44 52.15 3i21 n ALA 93 Cb 0.09 -2.51 0.01 0.00 0.00 0.00 0.00 19.45 17.05 3i21 n ALA 93 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i21 n ALA 94 N 12.04 -0.05 0.00 0.00 0.00 -1.26 -4.50 120.51 126.74 3i21 n ALA 94 Ca 0.45 -0.15 0.00 0.00 0.00 0.00 0.00 53.44 53.74 3i21 n ALA 94 Cb 0.35 0.01 0.00 0.00 0.00 0.00 0.00 19.45 19.81 3i21 n ALA 94 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3i21 n GLY 95 N 4.35 1.92 3.97 0.00 0.00 -1.26 -4.93 105.19 109.24 3i21 n GLY 95 Ca 0.01 -0.19 -0.24 0.00 0.00 0.00 0.00 46.02 45.61 3i21 n GLY 95 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3i21 s VAL 96 N 0.00 2.33 -0.12 1.61 -7.23 -1.26 -5.02 120.40 110.71 3i21 s VAL 96 Ca 0.00 -0.51 -0.05 0.00 -1.81 0.00 0.00 61.98 59.62 3i21 s VAL 96 Cb 0.00 -2.83 -0.04 0.00 0.56 0.00 0.00 36.38 34.08 3i21 s VAL 96 CO 0.00 0.00 0.06 -0.62 -0.31 0.00 0.00 175.10 174.23 3i21 s ASP 97 N -4.59 5.74 -0.25 4.85 -1.08 -1.15 -5.07 116.67 115.11 3i21 s ASP 97 Ca 0.62 0.26 -0.00 0.00 -0.52 0.00 0.00 52.55 52.91 3i21 s ASP 97 Cb -0.08 -1.79 0.08 0.00 -1.46 0.00 0.00 42.92 39.67 3i21 s ASP 97 CO 0.43 0.36 0.02 -0.69 0.52 0.00 0.00 175.17 175.81 3i21 s VAL 98 N -0.72 1.13 -0.39 1.11 1.01 -1.26 -2.98 120.40 118.29 3i21 s VAL 98 Ca 0.12 -1.19 -0.06 0.00 0.00 0.00 0.00 61.98 60.86 3i21 s VAL 98 Cb -0.12 -1.62 0.08 0.00 0.00 0.00 0.00 36.38 34.72 3i21 s VAL 98 CO 0.03 -0.34 0.19 -1.58 0.00 0.00 0.00 175.10 173.40 3i21 s GLN 99 N 1.55 2.38 0.31 2.72 0.74 -1.08 -4.99 119.66 121.29 3i21 s GLN 99 Ca 0.01 -1.54 -0.27 0.00 0.05 0.00 0.00 55.36 53.62 3i21 s GLN 99 Cb -0.18 -3.61 -0.10 0.00 1.10 0.00 0.00 33.01 30.23 3i21 s GLN 99 CO -0.12 -0.93 0.96 0.42 -0.55 0.00 0.00 175.29 175.07 3i21 s ILE 100 N 1.30 4.11 -0.14 -2.34 1.01 -1.26 -3.11 121.20 120.77 3i21 s ILE 100 Ca 0.03 1.81 -0.12 0.00 0.00 0.00 0.00 60.65 62.37 3i21 s ILE 100 Cb -0.22 -4.03 0.04 0.00 0.01 0.00 0.00 42.46 38.25 3i21 s ILE 100 CO -0.01 0.20 0.38 -0.44 0.00 0.00 0.00 174.94 175.07 3i21 s SER 101 N -1.51 -0.40 0.00 3.58 0.01 -1.01 -4.99 113.70 109.38 3i21 s SER 101 Ca 0.49 0.77 0.00 0.00 1.31 0.00 0.00 55.95 58.52 3i21 s SER 101 Cb -0.21 0.76 0.00 0.00 0.21 0.00 0.00 66.02 66.78 3i21 s SER 101 CO 0.26 -0.14 0.00 -0.11 0.41 0.00 0.00 173.24 173.66