#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1yic s GLU -4 N 0.00 0.71 0.07 -0.78 -1.05 -1.26 -5.10 118.70 111.30 1yic s GLU -4 Ca 0.00 -1.04 -0.09 0.00 -0.15 0.00 0.00 54.97 53.69 1yic s GLU -4 Cb 0.00 0.27 0.03 0.00 -0.44 0.00 0.00 34.13 34.00 1yic s GLU -4 CO 0.00 -0.19 0.45 1.97 0.95 0.00 0.00 175.26 178.44 1yic n PHE -3 N 0.12 -0.86 -2.49 4.83 -1.74 -1.26 -4.72 117.46 111.34 1yic n PHE -3 Ca -0.15 -0.52 -0.40 0.00 -0.56 0.00 0.00 57.45 55.81 1yic n PHE -3 Cb 0.61 0.25 -0.01 0.00 1.52 0.00 0.00 39.48 41.85 1yic n PHE -3 CO 0.00 0.00 0.00 0.21 -0.56 0.00 0.00 176.76 176.41 1yic s LYS -2 N -2.02 3.68 0.00 3.97 2.47 -1.26 -4.78 119.74 121.80 1yic s LYS -2 Ca 0.10 -1.73 0.00 0.00 -1.56 0.00 0.00 55.97 52.78 1yic s LYS -2 Cb -0.01 -5.46 0.00 0.00 -1.46 0.00 0.00 37.83 30.90 1yic s LYS -2 CO 0.02 -2.54 0.44 0.00 0.16 0.00 0.00 175.35 173.43 1yic n ALA -1 N 9.50 1.96 -1.39 3.13 0.00 -1.26 -4.62 120.51 127.83 1yic n ALA -1 Ca 0.46 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.61 1yic n ALA -1 Cb 0.47 -1.00 0.13 0.00 0.00 0.00 0.00 19.45 19.05 1yic n ALA -1 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1yic s GLY 1 N -1.05 1.60 0.04 0.00 0.00 -1.26 -4.95 107.32 101.70 1yic s GLY 1 Ca 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 44.72 44.46 1yic s GLY 1 CO 0.00 0.24 0.00 1.44 0.00 0.00 0.00 173.10 174.78 1yic n SER 2 N -3.76 -0.81 0.00 1.64 7.64 -1.22 -3.46 113.62 113.65 1yic n SER 2 Ca 0.07 0.08 0.00 0.00 1.01 0.00 0.00 58.87 60.03 1yic n SER 2 Cb 0.57 -1.54 0.00 0.00 -1.01 0.00 0.00 64.21 62.23 1yic n SER 2 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1yic n ALA 3 N -1.72 0.00 0.22 -0.43 0.00 -1.25 -4.48 120.51 112.84 1yic n ALA 3 Ca -0.00 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.53 1yic n ALA 3 Cb 0.52 0.00 0.63 0.00 0.00 0.00 0.00 19.45 20.60 1yic n ALA 3 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 1yic h LYS 4 N 0.00 0.03 0.10 0.00 3.11 -1.97 -0.92 116.57 116.93 1yic h LYS 4 Ca 0.00 -0.00 -0.14 0.00 -2.81 0.00 0.00 60.65 57.70 1yic h LYS 4 Cb 0.00 -0.01 0.02 0.00 -1.00 0.00 0.00 32.23 31.24 1yic h LYS 4 CO 0.00 0.02 -0.61 0.87 -2.81 0.00 0.00 179.45 176.92 1yic h LYS 5 N 0.03 0.22 -0.82 1.90 1.79 -1.94 -3.39 116.57 114.36 1yic h LYS 5 Ca 0.04 -0.37 0.15 0.00 -2.18 0.00 0.00 60.65 58.29 1yic h LYS 5 Cb 0.11 0.14 -0.15 0.00 -1.58 0.00 0.00 32.23 30.75 1yic h LYS 5 CO -0.00 1.18 -0.23 0.41 -1.08 0.00 0.00 179.45 179.72 1yic n GLY 6 N 1.65 -1.45 0.47 3.86 0.00 -0.37 0.21 105.19 109.57 1yic n GLY 6 Ca -0.13 0.89 -0.16 0.00 0.00 0.00 0.00 46.02 46.62 1yic n GLY 6 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1yic h ALA 7 N 1.51 -0.94 -0.49 4.61 0.00 -1.70 0.17 119.26 122.43 1yic h ALA 7 Ca 0.37 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 55.18 1yic h ALA 7 Cb 0.57 0.97 -0.02 0.00 0.00 0.00 0.00 17.79 19.31 1yic h ALA 7 CO -0.84 -1.11 0.26 0.00 0.00 0.00 0.00 179.25 177.57 1yic h THR 8 N -0.65 1.17 -0.75 0.00 1.03 -0.44 -0.52 112.91 112.75 1yic h THR 8 Ca 0.02 -0.45 0.16 0.00 -0.01 0.00 0.00 66.41 66.13 1yic h THR 8 Cb 0.71 0.58 -0.14 0.00 -1.07 0.00 0.00 68.15 68.23 1yic h THR 8 CO -0.38 0.18 -0.14 -0.07 -0.01 0.00 0.00 175.52 175.11 1yic h LEU 9 N 0.64 -0.61 -0.41 0.00 -0.00 -0.32 0.50 115.31 115.12 1yic h LEU 9 Ca 0.17 0.22 -0.09 0.00 -0.00 0.00 0.00 57.88 58.18 1yic h LEU 9 Cb 0.06 0.43 -0.01 0.00 -0.00 0.00 0.00 40.66 41.14 1yic h LEU 9 CO -0.03 -0.23 -0.10 0.15 -0.00 0.00 0.00 178.44 178.23 1yic h PHE 10 N 0.02 0.88 -0.33 1.13 3.04 -0.16 0.25 116.94 121.78 1yic h PHE 10 Ca 0.38 -0.19 -0.03 0.00 3.98 0.00 0.00 57.97 62.10 1yic h PHE 10 Cb 0.60 -0.22 -0.02 0.00 2.56 0.00 0.00 35.95 38.88 1yic h PHE 10 CO -0.55 0.91 0.06 0.87 -2.02 0.00 0.00 178.31 177.58 1yic h LYS 11 N 0.60 0.48 0.01 1.11 1.79 0.78 0.48 116.57 121.83 1yic h LYS 11 Ca 0.10 -0.08 -0.28 0.00 -2.18 0.00 0.00 60.65 58.22 1yic h LYS 11 Cb 0.63 -0.08 -0.04 0.00 -1.58 0.00 0.00 32.23 31.16 1yic h LYS 11 CO 0.04 0.46 -1.55 1.79 -1.08 0.00 0.00 179.45 179.12 1yic h THR 12 N 0.48 1.06 0.00 -0.16 1.35 -0.02 -3.42 112.91 112.20 1yic h THR 12 Ca 0.11 -2.86 0.00 0.00 -0.55 0.00 0.00 66.41 63.11 1yic h THR 12 Cb 0.21 2.54 0.00 0.00 -1.73 0.00 0.00 68.15 69.18 1yic h THR 12 CO -0.00 0.64 0.00 0.54 -0.25 0.00 0.00 175.52 176.45 1yic n ARG 13 N -3.16 0.86 0.06 4.72 1.74 0.88 -4.90 116.66 116.85 1yic n ARG 13 Ca -0.14 -0.78 0.00 0.00 -0.77 0.00 0.00 57.85 56.16 1yic n ARG 13 Cb 1.03 -0.79 0.00 0.00 -1.02 0.00 0.00 32.46 31.68 1yic n ARG 13 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1yic n LEU 15 N -2.91 0.00 -0.18 0.00 7.94 0.07 -0.74 117.00 121.18 1yic n LEU 15 Ca 0.00 0.41 -0.09 0.00 -1.11 0.00 0.00 56.01 55.22 1yic n LEU 15 Cb 0.01 -0.41 0.01 0.00 0.53 0.00 0.00 43.42 43.56 1yic n LEU 15 CO 0.00 -0.41 0.85 0.06 -1.11 0.00 0.00 177.39 176.78 1yic h GLN 16 N 0.00 0.86 0.00 1.96 3.07 -1.80 -3.30 115.11 115.89 1yic h GLN 16 Ca 0.00 -0.24 -0.20 0.00 0.09 0.00 0.00 58.65 58.30 1yic h GLN 16 Cb 0.14 -0.10 -0.04 0.00 0.08 0.00 0.00 27.48 27.57 1yic h GLN 16 CO 0.00 0.85 -2.05 0.00 0.09 0.00 0.00 178.83 177.72 1yic n HIS 18 N -2.46 -0.58 0.00 0.00 8.25 -0.39 -0.86 115.22 119.18 1yic n HIS 18 Ca -0.19 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.27 1yic n HIS 18 Cb 0.85 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.96 1yic n HIS 18 CO 0.00 0.00 0.00 0.25 0.64 0.00 0.00 176.34 177.23 1yic n THR 19 N -0.19 0.00 -3.83 1.59 -2.24 -1.26 -4.45 114.28 103.90 1yic n THR 19 Ca 0.00 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.50 1yic n THR 19 Cb 0.00 -0.07 0.03 0.00 -2.10 0.00 0.00 70.33 68.19 1yic n THR 19 CO 0.00 0.00 0.00 0.55 -0.57 0.00 0.00 175.07 175.05 1yic n VAL 20 N -1.82 -2.67 0.00 2.28 3.14 -1.26 -4.90 118.33 113.10 1yic n VAL 20 Ca 0.00 -0.11 0.00 0.00 -2.96 0.00 0.00 64.34 61.27 1yic n VAL 20 Cb 0.00 -3.18 0.00 0.00 -1.06 0.00 0.00 33.84 29.60 1yic n VAL 20 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 1yic n GLU 21 N -4.64 0.00 0.00 1.45 1.02 -1.26 -4.67 120.64 112.54 1yic n GLU 21 Ca -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.11 1yic n GLU 21 Cb 0.56 -0.07 0.00 0.00 -0.02 0.00 0.00 31.44 31.91 1yic n GLU 21 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 1yic n LYS 22 N -0.23 0.00 -2.57 3.49 -0.00 -1.26 -4.71 118.16 112.88 1yic n LYS 22 Ca 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 58.31 58.21 1yic n LYS 22 Cb 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 35.03 35.06 1yic n LYS 22 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1yic n GLY 23 N 0.00 3.30 3.75 2.58 0.00 -1.26 -5.03 105.19 108.53 1yic n GLY 23 Ca 0.00 -1.67 -0.41 0.00 0.00 0.00 0.00 46.02 43.94 1yic n GLY 23 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1yic s GLY 24 N -3.61 2.60 -1.46 -0.02 0.00 -1.26 -4.85 107.32 98.72 1yic s GLY 24 Ca 0.35 1.24 -0.11 0.00 0.00 0.00 0.00 44.72 46.19 1yic s GLY 24 CO -0.02 2.09 2.59 -1.55 0.00 0.00 0.00 173.10 176.21 1yic n PRO 25 N 1.88 3.15 0.00 2.90 -0.04 -1.26 -4.71 135.00 136.92 1yic n PRO 25 Ca 0.04 -2.23 0.00 0.00 -0.04 0.00 0.00 63.50 61.27 1yic n PRO 25 Cb 0.41 -2.93 0.00 0.00 -0.04 0.00 0.00 33.50 30.95 1yic n PRO 25 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1yic n HIS 26 N 4.66 0.00 0.00 0.54 8.25 -1.26 -4.84 115.22 122.57 1yic n HIS 26 Ca 0.65 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 58.11 1yic n HIS 26 Cb 0.28 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.39 1yic n HIS 26 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1yic n LYS 27 N 0.00 0.00 -0.07 -0.41 5.02 -1.24 -4.73 118.16 116.73 1yic n LYS 27 Ca 0.00 0.00 -0.09 0.00 -2.02 0.00 0.00 58.31 56.20 1yic n LYS 27 Cb 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 35.03 34.94 1yic n LYS 27 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1yic h VAL 28 N 0.00 0.98 -2.14 -0.18 2.07 -1.70 -3.47 116.25 111.80 1yic h VAL 28 Ca 0.00 -1.77 -0.46 0.00 0.82 0.00 0.00 66.70 65.29 1yic h VAL 28 Cb 0.00 1.88 -0.01 0.00 -1.52 0.00 0.00 31.29 31.64 1yic h VAL 28 CO 0.00 0.33 -0.43 -0.83 0.02 0.00 0.00 177.57 176.66 1yic s GLY 29 N -4.02 1.28 0.49 2.17 0.00 -0.04 -5.03 107.32 102.17 1yic s GLY 29 Ca -0.12 -1.28 -0.21 0.00 0.00 0.00 0.00 44.72 43.11 1yic s GLY 29 CO 0.40 -1.29 1.08 2.56 0.00 0.00 0.00 173.10 175.85 1yic s PRO 30 N -3.99 3.70 0.26 2.90 0.04 -1.26 -4.51 135.00 132.13 1yic s PRO 30 Ca 0.35 1.49 -0.30 0.00 0.04 0.00 0.00 61.00 62.58 1yic s PRO 30 Cb -0.09 -2.14 -0.14 0.00 0.04 0.00 0.00 34.50 32.17 1yic s PRO 30 CO 0.29 -0.54 1.30 0.09 0.04 0.00 0.00 177.00 178.18 1yic n ASN 31 N -0.93 2.37 -2.56 6.66 3.02 -1.26 -4.73 115.26 117.84 1yic n ASN 31 Ca 0.09 1.16 -0.29 0.00 -0.03 0.00 0.00 54.58 55.51 1yic n ASN 31 Cb 0.51 -1.39 -0.04 0.00 -0.61 0.00 0.00 39.78 38.25 1yic n ASN 31 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1yic n LEU 32 N 1.76 6.68 -4.54 3.41 4.77 -1.26 -4.76 117.00 123.06 1yic n LEU 32 Ca 0.11 -4.20 -0.29 0.00 -0.03 0.00 0.00 56.01 51.60 1yic n LEU 32 Cb 0.31 -1.20 -0.09 0.00 -2.33 0.00 0.00 43.42 40.12 1yic n LEU 32 CO 0.62 1.73 1.84 1.41 -1.33 0.00 0.00 177.39 181.65 1yic n HIS 33 N 0.59 1.03 -4.11 -1.77 8.25 -1.26 -0.36 115.22 117.59 1yic n HIS 33 Ca 0.50 0.11 -0.32 0.00 -0.26 0.00 0.00 57.72 57.75 1yic n HIS 33 Cb 0.49 -2.34 -0.04 0.00 1.12 0.00 0.00 29.99 29.22 1yic n HIS 33 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1yic n GLY 34 N 6.27 -0.35 0.29 -1.41 0.00 -1.26 -4.86 105.19 103.86 1yic n GLY 34 Ca 0.49 0.22 -0.05 0.00 0.00 0.00 0.00 46.02 46.68 1yic n GLY 34 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1yic h ILE 35 N -1.96 1.25 -1.50 -0.61 -0.00 -0.98 -3.42 117.51 110.27 1yic h ILE 35 Ca -0.66 -1.04 -0.72 0.00 -0.00 0.00 0.00 64.86 62.45 1yic h ILE 35 Cb 1.39 0.90 0.01 0.00 -0.00 0.00 0.00 36.82 39.12 1yic h ILE 35 CO 0.63 0.36 1.01 0.49 -0.00 0.00 0.00 178.15 180.65 1yic n PHE 36 N -4.21 2.01 0.00 2.19 3.01 -1.26 -0.33 117.46 118.88 1yic n PHE 36 Ca 0.02 0.44 0.00 0.00 1.01 0.00 0.00 57.45 58.92 1yic n PHE 36 Cb 0.31 -2.49 0.00 0.00 -0.01 0.00 0.00 39.48 37.29 1yic n PHE 36 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1yic n GLY 37 N 4.65 1.63 4.02 1.37 0.00 0.37 -4.87 105.19 112.34 1yic n GLY 37 Ca 0.29 -0.33 -0.20 0.00 0.00 0.00 0.00 46.02 45.78 1yic n GLY 37 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1yic s ARG 38 N 0.00 2.24 0.55 1.61 0.52 0.55 -4.87 118.95 119.55 1yic s ARG 38 Ca 0.00 -1.38 -0.01 0.00 -0.52 0.00 0.00 55.73 53.82 1yic s ARG 38 Cb 0.00 -2.57 0.02 0.00 0.52 0.00 0.00 34.95 32.92 1yic s ARG 38 CO 0.00 -0.91 0.80 -1.01 0.02 0.00 0.00 175.30 174.20 1yic s HIS 39 N -2.75 3.05 -1.24 -0.53 3.76 -1.26 -0.98 115.29 115.34 1yic s HIS 39 Ca 0.62 0.25 -0.20 0.00 -0.15 0.00 0.00 55.06 55.58 1yic s HIS 39 Cb -0.07 -2.68 0.03 0.00 1.11 0.00 0.00 32.58 30.97 1yic s HIS 39 CO 0.39 -0.79 1.76 -1.54 -0.85 0.00 0.00 174.74 173.72 1yic s SER 40 N -4.35 6.34 0.00 1.40 1.04 0.14 -3.47 113.70 114.80 1yic s SER 40 Ca 0.54 -2.12 0.00 0.00 0.48 0.00 0.00 55.95 54.85 1yic s SER 40 Cb -0.10 -2.58 0.00 0.00 0.10 0.00 0.00 66.02 63.44 1yic s SER 40 CO 0.40 -1.69 0.00 0.61 0.98 0.00 0.00 173.24 173.54 1yic n GLY 41 N 5.68 -0.25 2.48 7.32 0.00 -1.26 -3.92 105.19 115.24 1yic n GLY 41 Ca 0.46 0.08 -0.22 0.00 0.00 0.00 0.00 46.02 46.34 1yic n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1yic n GLN 42 N 0.00 2.88 -1.82 1.61 6.02 -1.23 -5.02 117.38 119.82 1yic n GLN 42 Ca 0.00 -4.16 -0.30 0.00 -0.01 0.00 0.00 57.00 52.54 1yic n GLN 42 Cb 0.00 -2.00 0.07 0.00 1.02 0.00 0.00 30.24 29.33 1yic n GLN 42 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1yic s ALA 43 N -3.46 2.65 -0.51 -1.58 0.00 -1.26 -4.89 121.76 112.71 1yic s ALA 43 Ca 0.43 -0.44 0.00 0.00 0.00 0.00 0.00 51.96 51.95 1yic s ALA 43 Cb 0.41 -3.01 0.00 0.00 0.00 0.00 0.00 23.12 20.52 1yic s ALA 43 CO -0.11 -1.48 0.74 -0.85 0.00 0.00 0.00 175.76 174.06 1yic n GLU 44 N -3.22 1.00 0.00 0.00 0.28 -1.26 -4.85 120.64 112.58 1yic n GLU 44 Ca 0.07 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.07 1yic n GLU 44 Cb 0.58 -1.25 0.00 0.00 1.43 0.00 0.00 31.44 32.20 1yic n GLU 44 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1yic n GLY 45 N 0.25 -0.20 0.35 -1.84 0.00 -1.26 -5.18 105.19 97.31 1yic n GLY 45 Ca 0.00 -0.60 0.05 0.00 0.00 0.00 0.00 46.02 45.46 1yic n GLY 45 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 1yic n TYR 46 N 0.00 -0.89 -3.44 1.61 9.36 -1.26 -4.82 117.16 117.72 1yic n TYR 46 Ca 0.00 0.45 -0.26 0.00 3.32 0.00 0.00 57.90 61.41 1yic n TYR 46 Cb 0.00 -0.80 -0.09 0.00 -0.63 0.00 0.00 39.34 37.81 1yic n TYR 46 CO 0.00 0.00 0.00 0.43 0.22 0.00 0.00 176.86 177.51 1yic n SER 47 N -2.43 1.06 -4.42 2.98 7.64 -1.26 -5.13 113.62 112.06 1yic n SER 47 Ca -0.00 -2.80 -0.32 0.00 1.01 0.00 0.00 58.87 56.76 1yic n SER 47 Cb 0.16 -0.64 0.16 0.00 -1.01 0.00 0.00 64.21 62.89 1yic n SER 47 CO 0.00 0.00 0.00 -1.22 -3.01 0.00 0.00 175.04 170.81 1yic n TYR 48 N 1.94 -1.07 -2.96 1.43 4.01 -1.26 -5.02 117.16 114.23 1yic n TYR 48 Ca 0.25 0.17 -0.36 0.00 -0.16 0.00 0.00 57.90 57.81 1yic n TYR 48 Cb 0.46 -1.74 -0.06 0.00 -0.31 0.00 0.00 39.34 37.69 1yic n TYR 48 CO 0.00 0.00 0.00 0.95 -0.46 0.00 0.00 176.86 177.35 1yic s THR 49 N -2.38 4.43 0.30 -0.72 -4.23 -1.26 -4.94 115.64 106.84 1yic s THR 49 Ca 0.60 1.46 0.00 0.00 -1.18 0.00 0.00 61.69 62.57 1yic s THR 49 Cb -0.19 -3.86 0.42 0.00 1.34 0.00 0.00 72.50 70.21 1yic s THR 49 CO 0.65 0.09 1.54 0.47 -0.54 0.00 0.00 174.62 176.83 1yic n ASP 50 N 0.42 -0.16 -0.01 3.99 9.92 -1.26 -1.13 116.55 128.32 1yic n ASP 50 Ca 0.01 1.67 -0.08 0.00 -0.53 0.00 0.00 54.79 55.86 1yic n ASP 50 Cb 0.51 -0.59 -0.06 0.00 -0.64 0.00 0.00 41.12 40.34 1yic n ASP 50 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1yic h ALA 51 N 1.97 -0.68 0.05 2.24 0.00 -1.90 0.23 119.26 121.16 1yic h ALA 51 Ca 0.57 -0.03 0.01 0.00 0.00 0.00 0.00 54.91 55.47 1yic h ALA 51 Cb 1.14 0.83 -0.02 0.00 0.00 0.00 0.00 17.79 19.74 1yic h ALA 51 CO -0.94 -0.79 -0.11 -0.97 0.00 0.00 0.00 179.25 176.43 1yic h ASN 52 N -0.32 -0.31 -0.10 0.00 -1.24 -1.42 -1.58 115.58 110.62 1yic h ASN 52 Ca 0.02 0.04 0.04 0.00 0.71 0.00 0.00 56.30 57.11 1yic h ASN 52 Cb 0.38 0.12 -0.06 0.00 0.73 0.00 0.00 38.32 39.49 1yic h ASN 52 CO -0.25 -0.16 -0.27 0.40 -1.29 0.00 0.00 177.43 175.85 1yic h ILE 53 N -0.21 0.37 -0.79 2.57 2.04 -1.02 -2.57 117.51 117.89 1yic h ILE 53 Ca 0.03 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.91 1yic h ILE 53 Cb 0.24 0.37 -0.04 0.00 -0.74 0.00 0.00 36.82 36.65 1yic h ILE 53 CO -0.08 0.00 0.52 0.50 0.00 0.00 0.00 178.15 179.09 1yic h LYS 54 N -0.36 1.00 -6.26 2.37 1.63 -0.39 -3.40 116.57 111.16 1yic h LYS 54 Ca 0.09 -0.06 -0.55 0.00 -0.85 0.00 0.00 60.65 59.28 1yic h LYS 54 Cb 0.49 -0.23 -0.01 0.00 -0.60 0.00 0.00 32.23 31.89 1yic h LYS 54 CO -0.30 0.66 1.14 0.21 -3.45 0.00 0.00 179.45 177.71 1yic s LYS 55 N -6.12 4.02 -0.73 1.90 2.20 -0.61 -4.90 119.74 115.51 1yic s LYS 55 Ca -0.13 2.10 -0.04 0.00 -0.36 0.00 0.00 55.97 57.55 1yic s LYS 55 Cb 0.16 -4.04 0.11 0.00 -1.51 0.00 0.00 37.83 32.54 1yic s LYS 55 CO 0.78 -1.05 2.58 0.27 -0.36 0.00 0.00 175.35 177.58 1yic n ASN 56 N 7.79 6.99 -4.68 1.43 6.94 -1.26 -4.40 115.26 128.06 1yic n ASN 56 Ca 0.19 -3.26 -0.40 0.00 -0.02 0.00 0.00 54.58 51.08 1yic n ASN 56 Cb 0.43 -1.25 -0.05 0.00 -2.36 0.00 0.00 39.78 36.55 1yic n ASN 56 CO 0.00 0.00 0.00 -0.69 -1.03 0.00 0.00 177.26 175.54 1yic s VAL 57 N -2.28 4.97 -0.00 3.53 1.01 -1.26 -4.81 120.40 121.56 1yic s VAL 57 Ca 0.56 1.40 -0.27 0.00 0.00 0.00 0.00 61.98 63.67 1yic s VAL 57 Cb 0.33 -4.04 -0.04 0.00 0.00 0.00 0.00 36.38 32.64 1yic s VAL 57 CO -0.20 0.11 0.87 -0.22 0.00 0.00 0.00 175.10 175.65 1yic s LEU 58 N 1.76 4.38 -0.70 3.92 2.96 -1.26 0.27 118.68 130.01 1yic s LEU 58 Ca 0.34 1.51 -0.26 0.00 -0.22 0.00 0.00 54.13 55.49 1yic s LEU 58 Cb -0.16 -3.38 0.04 0.00 0.50 0.00 0.00 46.19 43.18 1yic s LEU 58 CO 0.13 -0.16 1.20 0.26 -1.32 0.00 0.00 176.35 176.45 1yic s TRP 59 N 0.71 2.42 0.00 5.38 0.23 -0.15 -4.62 118.94 122.90 1yic s TRP 59 Ca 0.45 -0.08 0.00 0.00 -2.03 0.00 0.00 56.10 54.44 1yic s TRP 59 Cb -0.20 -4.53 0.00 0.00 0.03 0.00 0.00 33.47 28.77 1yic s TRP 59 CO 0.25 -1.91 0.00 -0.40 0.96 0.00 0.00 176.95 175.85 1yic n ASP 60 N 8.87 0.00 0.05 2.95 5.68 -1.26 -0.48 116.55 132.35 1yic n ASP 60 Ca 0.02 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.31 1yic n ASP 60 Cb 0.48 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.46 1yic n ASP 60 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 1yic n GLU 61 N -0.83 0.00 0.10 0.11 1.02 -1.26 -4.78 120.64 115.00 1yic n GLU 61 Ca 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.01 1yic n GLU 61 Cb 0.00 0.00 -0.08 0.00 -0.02 0.00 0.00 31.44 31.34 1yic n GLU 61 CO 0.00 0.00 0.00 -0.97 1.18 0.00 0.00 177.13 177.34 1yic h ASN 62 N 0.00 -0.22 -0.72 1.62 -1.24 -1.96 0.11 115.58 113.17 1yic h ASN 62 Ca 0.00 -0.23 0.00 0.00 0.71 0.00 0.00 56.30 56.78 1yic h ASN 62 Cb 0.00 0.06 -0.04 0.00 0.73 0.00 0.00 38.32 39.07 1yic h ASN 62 CO 0.00 0.13 0.45 -1.13 -1.29 0.00 0.00 177.43 175.59 1yic h ASN 63 N -0.59 0.85 -0.49 1.15 -1.24 -1.93 -0.68 115.58 112.66 1yic h ASN 63 Ca -0.03 -0.05 0.05 0.00 0.71 0.00 0.00 56.30 56.99 1yic h ASN 63 Cb 0.44 -0.21 -0.05 0.00 0.73 0.00 0.00 38.32 39.22 1yic h ASN 63 CO 0.04 0.65 0.22 -0.03 -1.29 0.00 0.00 177.43 177.03 1yic h MET 64 N 0.98 0.43 0.30 6.67 4.05 -1.80 -1.13 114.93 124.42 1yic h MET 64 Ca 0.26 -0.03 -0.01 0.00 -0.28 0.00 0.00 59.70 59.64 1yic h MET 64 Cb -0.06 -0.10 -0.00 0.00 -0.80 0.00 0.00 31.60 30.64 1yic h MET 64 CO -0.05 0.28 -0.17 0.66 0.23 0.00 0.00 176.91 177.86 1yic h SER 65 N 0.44 -0.41 -0.41 1.39 4.64 0.70 0.14 113.55 120.04 1yic h SER 65 Ca 0.22 0.02 0.03 0.00 -0.47 0.00 0.00 61.79 61.60 1yic h SER 65 Cb 0.17 0.12 -0.03 0.00 -0.31 0.00 0.00 62.40 62.35 1yic h SER 65 CO -0.18 -0.28 0.20 1.05 -0.87 0.00 0.00 176.83 176.76 1yic h GLU 66 N -0.44 0.40 0.10 4.77 4.11 -1.27 0.16 114.58 122.42 1yic h GLU 66 Ca -0.03 -0.02 0.01 0.00 0.07 0.00 0.00 59.36 59.38 1yic h GLU 66 Cb 0.36 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.48 1yic h GLU 66 CO 0.04 0.27 -0.44 -0.92 0.07 0.00 0.00 179.01 178.03 1yic h TYR 67 N 0.41 -1.29 -0.09 2.06 3.20 -0.97 -2.14 116.97 118.16 1yic h TYR 67 Ca 0.17 0.03 0.02 0.00 3.14 0.00 0.00 58.73 62.10 1yic h TYR 67 Cb 0.08 0.55 -0.00 0.00 1.54 0.00 0.00 36.73 38.89 1yic h TYR 67 CO -0.10 -0.50 0.06 -0.07 -1.64 0.00 0.00 178.16 175.91 1yic h LEU 68 N -0.63 0.01 -1.19 2.82 3.38 -0.42 0.19 115.31 119.48 1yic h LEU 68 Ca -0.01 -0.00 0.14 0.00 0.09 0.00 0.00 57.88 58.11 1yic h LEU 68 Cb 0.64 -0.00 -0.08 0.00 0.09 0.00 0.00 40.66 41.31 1yic h LEU 68 CO -0.24 0.01 0.60 0.74 0.09 0.00 0.00 178.44 179.63 1yic h THR 69 N 0.01 0.85 -0.69 0.22 2.02 -0.00 0.36 112.91 115.67 1yic h THR 69 Ca 0.04 -0.27 -0.08 0.00 0.77 0.00 0.00 66.41 66.88 1yic h THR 69 Cb 0.14 -0.00 -0.16 0.00 -1.74 0.00 0.00 68.15 66.39 1yic h THR 69 CO -0.00 0.14 -0.34 0.21 0.37 0.00 0.00 175.52 175.90 1yic s ASN 70 N -5.72 -1.00 0.00 4.18 3.84 0.43 -4.05 114.94 112.62 1yic s ASN 70 Ca -0.11 -1.12 0.00 0.00 0.21 0.00 0.00 52.86 51.85 1yic s ASN 70 Cb 0.22 1.31 0.00 0.00 -0.55 0.00 0.00 41.25 42.23 1yic s ASN 70 CO 0.80 -0.04 0.73 -0.81 -2.79 0.00 0.00 177.10 174.98 1yic n PRO 71 N 2.96 0.66 0.00 0.43 -0.04 0.23 -1.68 135.00 137.56 1yic n PRO 71 Ca 0.15 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.61 1yic n PRO 71 Cb 0.59 -1.17 0.00 0.00 -0.04 0.00 0.00 33.50 32.89 1yic n PRO 71 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1yic n LYS 73 N 0.76 0.00 -0.15 0.54 0.00 -1.26 -0.28 118.16 117.77 1yic n LYS 73 Ca 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 58.31 58.21 1yic n LYS 73 Cb 0.33 0.00 -0.00 0.00 0.00 0.00 0.00 35.03 35.36 1yic n LYS 73 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.40 176.48 1yic h TYR 74 N 0.00 0.78 -3.29 5.64 3.20 -1.66 -3.35 116.97 118.29 1yic h TYR 74 Ca 0.00 -0.11 -0.67 0.00 3.14 0.00 0.00 58.73 61.09 1yic h TYR 74 Cb 0.00 -0.21 -0.38 0.00 1.54 0.00 0.00 36.73 37.68 1yic h TYR 74 CO 0.00 0.74 -0.35 0.42 -1.64 0.00 0.00 178.16 177.33 1yic s ILE 75 N -5.18 3.59 -0.92 1.81 1.01 0.62 -5.04 121.20 117.08 1yic s ILE 75 Ca -0.13 -3.81 -0.24 0.00 0.00 0.00 0.00 60.65 56.47 1yic s ILE 75 Cb 0.11 -3.30 -0.06 0.00 0.01 0.00 0.00 42.46 39.21 1yic s ILE 75 CO 0.79 -1.00 1.98 -2.16 0.00 0.00 0.00 174.94 174.55 1yic s PRO 76 N -1.07 2.48 0.00 2.79 0.04 -1.26 -1.32 135.00 136.65 1yic s PRO 76 Ca 0.24 -0.33 0.00 0.00 0.04 0.00 0.00 61.00 60.95 1yic s PRO 76 Cb -0.10 -5.06 0.00 0.00 0.04 0.00 0.00 34.50 29.37 1yic s PRO 76 CO -0.11 -3.52 0.00 0.41 0.04 0.00 0.00 177.00 173.82 1yic n GLY 77 N 6.75 0.36 3.75 0.56 0.00 -1.26 -4.90 105.19 110.45 1yic n GLY 77 Ca 0.41 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 46.02 1yic n GLY 77 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1yic s THR 78 N -0.10 2.06 -0.83 2.61 -1.32 -0.44 -4.74 115.64 112.89 1yic s THR 78 Ca 0.00 0.05 0.27 0.00 -1.21 0.00 0.00 61.69 60.80 1yic s THR 78 Cb 0.00 -3.03 0.26 0.00 -1.51 0.00 0.00 72.50 68.22 1yic s THR 78 CO 0.00 0.01 1.82 0.29 -2.21 0.00 0.00 174.62 174.53 1yic n LYS 79 N 2.16 0.15 -1.34 7.08 5.02 -1.26 -4.77 118.16 125.20 1yic n LYS 79 Ca 0.08 0.15 -0.19 0.00 -2.02 0.00 0.00 58.31 56.33 1yic n LYS 79 Cb 0.37 -1.68 -0.20 0.00 -0.02 0.00 0.00 35.03 33.50 1yic n LYS 79 CO 0.00 0.00 0.00 -0.12 -0.52 0.00 0.00 177.40 176.76 1yic n MET 80 N -1.95 0.00 -1.25 1.97 1.56 -1.26 -4.79 117.12 111.40 1yic n MET 80 Ca 0.06 0.00 -0.21 0.00 -0.27 0.00 0.00 57.70 57.27 1yic n MET 80 Cb 0.37 -0.90 -0.11 0.00 2.15 0.00 0.00 33.22 34.74 1yic n MET 80 CO 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 175.97 175.24 1yic n ALA 81 N 4.93 6.55 -2.39 -5.12 0.00 -1.26 -4.92 120.51 118.30 1yic n ALA 81 Ca 0.60 -2.54 -0.39 0.00 0.00 0.00 0.00 53.44 51.11 1yic n ALA 81 Cb 0.13 -2.40 -0.06 0.00 0.00 0.00 0.00 19.45 17.13 1yic n ALA 81 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 1yic s PHE 82 N 0.09 3.74 0.07 0.00 5.36 -1.26 -4.99 117.98 120.99 1yic s PHE 82 Ca 0.64 1.19 -0.14 0.00 -0.96 0.00 0.00 56.93 57.66 1yic s PHE 82 Cb 0.32 -2.51 -0.03 0.00 -0.34 0.00 0.00 43.02 40.46 1yic s PHE 82 CO -0.08 0.50 0.90 0.41 -1.46 0.00 0.00 175.22 175.49 1yic n GLY 83 N 2.04 -1.81 0.08 13.12 0.00 -1.26 -4.87 105.19 112.50 1yic n GLY 83 Ca -0.10 0.66 0.00 0.00 0.00 0.00 0.00 46.02 46.59 1yic n GLY 83 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1yic n GLY 84 N -1.12 -1.31 2.87 -0.02 0.00 -1.26 -4.75 105.19 99.61 1yic n GLY 84 Ca 0.01 -1.09 -0.42 0.00 0.00 0.00 0.00 46.02 44.51 1yic n GLY 84 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1yic n LEU 85 N -0.21 6.56 -2.51 0.99 4.77 0.12 -4.81 117.00 121.91 1yic n LEU 85 Ca 0.00 -4.17 -0.14 0.00 -0.03 0.00 0.00 56.01 51.67 1yic n LEU 85 Cb 0.00 -1.65 -0.08 0.00 -2.33 0.00 0.00 43.42 39.36 1yic n LEU 85 CO 0.00 1.00 1.67 0.29 -1.33 0.00 0.00 177.39 179.03 1yic n LYS 86 N 6.16 1.67 -3.18 3.23 5.02 -1.26 -4.53 118.16 125.27 1yic n LYS 86 Ca 0.50 -0.97 0.04 0.00 -2.02 0.00 0.00 58.31 55.86 1yic n LYS 86 Cb 0.40 -2.05 -0.01 0.00 -0.02 0.00 0.00 35.03 33.34 1yic n LYS 86 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 1yic s LYS 87 N 2.17 0.47 0.12 1.97 2.47 -1.26 -5.06 119.74 120.62 1yic s LYS 87 Ca 0.44 0.87 -0.23 0.00 -1.56 0.00 0.00 55.97 55.49 1yic s LYS 87 Cb 0.18 0.49 -0.04 0.00 -1.46 0.00 0.00 37.83 36.99 1yic s LYS 87 CO -0.01 -0.49 1.67 0.93 0.16 0.00 0.00 175.35 177.61 1yic h GLU 88 N 7.99 -0.21 -0.53 4.03 3.07 -2.00 -2.02 114.58 124.91 1yic h GLU 88 Ca -0.20 0.01 0.10 0.00 -0.50 0.00 0.00 59.36 58.77 1yic h GLU 88 Cb 1.16 0.05 -0.11 0.00 -0.84 0.00 0.00 28.75 29.01 1yic h GLU 88 CO 0.16 -0.14 -0.30 -0.22 -1.40 0.00 0.00 179.01 177.12 1yic h LYS 89 N -0.21 -0.16 -0.35 2.33 3.64 -1.96 0.15 116.57 120.02 1yic h LYS 89 Ca 0.07 0.01 0.01 0.00 -1.27 0.00 0.00 60.65 59.47 1yic h LYS 89 Cb 0.32 0.04 -0.02 0.00 -0.41 0.00 0.00 32.23 32.15 1yic h LYS 89 CO -0.19 -0.11 0.22 -0.44 -2.27 0.00 0.00 179.45 176.66 1yic h ASP 90 N -0.16 0.38 -0.62 4.20 5.19 -1.93 -1.96 116.42 121.51 1yic h ASP 90 Ca 0.23 -0.01 0.10 0.00 -0.62 0.00 0.00 57.03 56.73 1yic h ASP 90 Cb 0.53 -0.09 -0.08 0.00 0.18 0.00 0.00 39.33 39.87 1yic h ASP 90 CO -0.63 0.27 0.21 0.03 -3.12 0.00 0.00 179.24 176.00 1yic h ARG 91 N 0.45 0.36 -2.13 3.56 3.08 -0.40 -1.65 114.38 117.65 1yic h ARG 91 Ca 0.13 -0.02 -0.11 0.00 0.07 0.00 0.00 59.98 60.04 1yic h ARG 91 Cb -0.04 -0.08 -0.04 0.00 0.08 0.00 0.00 29.97 29.89 1yic h ARG 91 CO -0.04 0.24 -0.17 0.09 -1.07 0.00 0.00 179.97 179.02 1yic n ASN 92 N -5.03 4.32 0.00 7.04 5.03 0.40 -2.42 115.26 124.60 1yic n ASN 92 Ca 0.09 -2.26 0.00 0.00 0.87 0.00 0.00 54.58 53.28 1yic n ASN 92 Cb 0.30 -1.10 0.00 0.00 -1.02 0.00 0.00 39.78 37.96 1yic n ASN 92 CO 0.00 0.00 0.00 -0.67 -1.83 0.00 0.00 177.26 174.76 1yic n ASP 93 N 2.33 0.00 0.46 6.41 -0.08 -1.02 -3.41 116.55 121.24 1yic n ASP 93 Ca 0.26 0.00 -0.18 0.00 -1.51 0.00 0.00 54.79 53.36 1yic n ASP 93 Cb 0.66 0.21 -0.09 0.00 2.34 0.00 0.00 41.12 44.24 1yic n ASP 93 CO 0.00 0.00 0.00 0.25 0.12 0.00 0.00 177.20 177.57 1yic h LEU 94 N 0.00 -1.01 -0.92 -2.67 5.85 -0.96 -2.79 115.31 112.81 1yic h LEU 94 Ca 0.00 0.03 0.07 0.00 0.84 0.00 0.00 57.88 58.83 1yic h LEU 94 Cb 0.00 0.26 -0.07 0.00 0.37 0.00 0.00 40.66 41.22 1yic h LEU 94 CO 0.00 -0.67 0.58 0.40 -0.34 0.00 0.00 178.44 178.41 1yic h ILE 95 N -1.31 1.03 -0.08 4.05 5.03 -1.83 -0.78 117.51 123.61 1yic h ILE 95 Ca -0.12 -0.35 0.03 0.00 -0.12 0.00 0.00 64.86 64.29 1yic h ILE 95 Cb 0.91 -0.09 -0.03 0.00 -3.03 0.00 0.00 36.82 34.59 1yic h ILE 95 CO 0.20 0.19 -0.08 0.71 -0.68 0.00 0.00 178.15 178.49 1yic h THR 96 N 1.02 0.77 -0.17 -0.27 1.35 -1.83 0.85 112.91 114.63 1yic h THR 96 Ca 0.41 0.00 0.05 0.00 -0.55 0.00 0.00 66.41 66.33 1yic h THR 96 Cb 0.23 0.77 -0.07 0.00 -1.73 0.00 0.00 68.15 67.36 1yic h THR 96 CO -0.19 0.00 -0.31 0.22 -0.25 0.00 0.00 175.52 174.98 1yic h TYR 97 N -0.10 -0.87 -0.76 4.73 3.20 -0.96 -1.96 116.97 120.25 1yic h TYR 97 Ca 0.06 0.04 0.11 0.00 3.14 0.00 0.00 58.73 62.08 1yic h TYR 97 Cb 0.19 0.41 -0.08 0.00 1.54 0.00 0.00 36.73 38.79 1yic h TYR 97 CO -0.19 -0.39 0.38 -0.07 -1.64 0.00 0.00 178.16 176.25 1yic h LEU 98 N -0.37 0.48 -0.89 2.82 3.38 -0.77 0.13 115.31 120.09 1yic h LEU 98 Ca 0.11 0.07 0.17 0.00 0.09 0.00 0.00 57.88 58.32 1yic h LEU 98 Cb 0.54 -0.01 -0.10 0.00 0.09 0.00 0.00 40.66 41.18 1yic h LEU 98 CO -0.38 0.25 0.47 0.50 0.09 0.00 0.00 178.44 179.37 1yic h LYS 99 N 0.61 0.60 -0.13 1.13 1.63 -0.16 0.11 116.57 120.35 1yic h LYS 99 Ca 0.39 -0.04 -0.08 0.00 -0.85 0.00 0.00 60.65 60.07 1yic h LYS 99 Cb 0.46 -0.14 -0.00 0.00 -0.60 0.00 0.00 32.23 31.95 1yic h LYS 99 CO -0.30 0.40 -0.22 -0.22 -3.45 0.00 0.00 179.45 175.66 1yic h LYS 100 N 0.62 0.38 -0.49 1.90 3.11 -0.12 -0.38 116.57 121.59 1yic h LYS 100 Ca 0.51 -0.23 0.08 0.00 -2.81 0.00 0.00 60.65 58.19 1yic h LYS 100 Cb 0.78 0.02 -0.07 0.00 -1.00 0.00 0.00 32.23 31.96 1yic h LYS 100 CO -0.39 0.82 0.12 0.00 -2.81 0.00 0.00 179.45 177.18 1yic h ALA 101 N 0.56 0.56 -0.51 5.00 0.00 0.02 -3.41 119.26 121.48 1yic h ALA 101 Ca 0.01 0.09 0.12 0.00 0.00 0.00 0.00 54.91 55.14 1yic h ALA 101 Cb 0.79 0.11 -0.19 0.00 0.00 0.00 0.00 17.79 18.50 1yic h ALA 101 CO 0.05 -0.29 -0.17 -1.54 0.00 0.00 0.00 179.25 177.30 1yic s SER 102 N -5.33 -0.82 0.00 0.00 1.04 0.27 -5.00 113.70 103.87 1yic s SER 102 Ca -0.13 -0.06 0.00 0.00 0.48 0.00 0.00 55.95 56.24 1yic s SER 102 Cb 0.15 1.36 0.00 0.00 0.10 0.00 0.00 66.02 67.63 1yic s SER 102 CO 0.73 -0.13 0.19 1.21 0.98 0.00 0.00 173.24 176.22