#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1yic n GLU -4 N 0.00 0.00 -2.84 -2.82 0.00 -1.26 -3.98 120.64 109.74 1yic n GLU -4 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 57.16 56.75 1yic n GLU -4 Cb 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 31.44 31.39 1yic n GLU -4 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.13 177.25 1yic s PHE -3 N 0.00 3.79 -0.22 -1.84 2.19 -1.26 -5.01 117.98 115.62 1yic s PHE -3 Ca 0.00 1.67 -0.05 0.00 0.33 0.00 0.00 56.93 58.88 1yic s PHE -3 Cb 0.00 -2.95 -0.02 0.00 -1.31 0.00 0.00 43.02 38.74 1yic s PHE -3 CO 0.00 0.24 0.00 0.21 1.83 0.00 0.00 175.22 177.51 1yic s LYS -2 N -0.06 3.53 0.42 10.12 2.20 -1.26 -5.04 119.74 129.66 1yic s LYS -2 Ca 0.43 -0.55 -0.23 0.00 -0.36 0.00 0.00 55.97 55.26 1yic s LYS -2 Cb -0.22 -3.12 -0.12 0.00 -1.51 0.00 0.00 37.83 32.86 1yic s LYS -2 CO 0.27 -0.14 0.74 0.00 -0.36 0.00 0.00 175.35 175.87 1yic n ALA -1 N 4.68 -0.82 -2.96 3.13 0.00 -1.26 -4.97 120.51 118.32 1yic n ALA -1 Ca -0.17 0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.46 1yic n ALA -1 Cb 0.51 -1.90 0.00 0.00 0.00 0.00 0.00 19.45 18.06 1yic n ALA -1 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1yic n GLY 1 N 1.54 2.58 2.90 0.00 0.00 -1.26 -5.12 105.19 105.82 1yic n GLY 1 Ca 0.11 -0.14 -0.02 0.00 0.00 0.00 0.00 46.02 45.98 1yic n GLY 1 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1yic s SER 2 N 1.00 -1.20 0.00 1.61 0.01 -1.26 -5.03 113.70 108.83 1yic s SER 2 Ca 0.00 -1.06 0.00 0.00 1.31 0.00 0.00 55.95 56.20 1yic s SER 2 Cb 0.00 1.55 0.00 0.00 0.21 0.00 0.00 66.02 67.78 1yic s SER 2 CO 0.00 -0.08 0.11 0.00 0.41 0.00 0.00 173.24 173.67 1yic n ALA 3 N 3.47 0.00 -2.57 1.44 0.00 -1.26 -4.68 120.51 116.90 1yic n ALA 3 Ca 0.13 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.43 1yic n ALA 3 Cb 0.58 0.05 -0.03 0.00 0.00 0.00 0.00 19.45 20.06 1yic n ALA 3 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1yic n LYS 4 N -0.59 -1.27 0.00 0.00 4.81 -1.26 -0.51 118.16 119.33 1yic n LYS 4 Ca 0.00 0.05 0.00 0.00 -0.87 0.00 0.00 58.31 57.49 1yic n LYS 4 Cb 0.00 -2.47 0.00 0.00 0.02 0.00 0.00 35.03 32.58 1yic n LYS 4 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 1yic n LYS 5 N -2.02 0.00 -0.33 1.64 0.00 -1.26 -5.00 118.16 111.20 1yic n LYS 5 Ca 0.04 0.00 0.22 0.00 0.00 0.00 0.00 58.31 58.57 1yic n LYS 5 Cb 0.25 0.00 0.42 0.00 0.00 0.00 0.00 35.03 35.70 1yic n LYS 5 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.40 178.18 1yic h GLY 6 N 0.00 1.71 0.07 3.14 0.00 -0.95 0.39 103.07 107.43 1yic h GLY 6 Ca 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 47.33 47.39 1yic h GLY 6 CO 0.00 -0.61 -0.28 0.00 0.00 0.00 0.00 176.54 175.65 1yic h ALA 7 N 1.96 -0.20 -0.38 3.60 0.00 -1.84 0.77 119.26 123.17 1yic h ALA 7 Ca 0.70 0.07 -0.10 0.00 0.00 0.00 0.00 54.91 55.58 1yic h ALA 7 Cb 1.64 0.58 -0.01 0.00 0.00 0.00 0.00 17.79 20.00 1yic h ALA 7 CO -0.81 -0.72 -0.15 1.79 0.00 0.00 0.00 179.25 179.36 1yic h THR 8 N -0.29 1.28 -0.68 0.00 1.35 -0.73 -0.79 112.91 113.06 1yic h THR 8 Ca 0.14 -1.27 0.14 0.00 -0.55 0.00 0.00 66.41 64.87 1yic h THR 8 Cb 0.50 1.30 -0.10 0.00 -1.73 0.00 0.00 68.15 68.11 1yic h THR 8 CO -0.42 0.42 0.11 -0.07 -0.25 0.00 0.00 175.52 175.31 1yic h LEU 9 N 0.58 -0.09 -0.36 3.87 -0.00 -0.64 0.38 115.31 119.05 1yic h LEU 9 Ca 0.09 0.14 -0.06 0.00 -0.00 0.00 0.00 57.88 58.05 1yic h LEU 9 Cb 0.69 0.22 -0.01 0.00 -0.00 0.00 0.00 40.66 41.56 1yic h LEU 9 CO 0.05 -0.06 -0.01 0.15 -0.00 0.00 0.00 178.44 178.57 1yic h PHE 10 N 0.22 0.71 0.00 1.13 3.04 -0.61 0.36 116.94 121.79 1yic h PHE 10 Ca 0.37 -0.13 -0.01 0.00 3.98 0.00 0.00 57.97 62.18 1yic h PHE 10 Cb 0.61 -0.18 -0.00 0.00 2.56 0.00 0.00 35.95 38.93 1yic h PHE 10 CO -0.30 0.75 -0.06 0.87 -2.02 0.00 0.00 178.31 177.56 1yic h LYS 11 N 0.46 0.00 0.00 1.11 1.79 0.51 0.12 116.57 120.56 1yic h LYS 11 Ca 0.10 0.00 -0.16 0.00 -2.18 0.00 0.00 60.65 58.42 1yic h LYS 11 Cb 0.48 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 31.10 1yic h LYS 11 CO 0.02 0.06 -1.60 0.25 -1.08 0.00 0.00 179.45 177.10 1yic n THR 12 N -4.31 0.98 -3.02 -0.16 -2.24 0.11 -4.58 114.28 101.07 1yic n THR 12 Ca -0.03 -0.67 -0.15 0.00 -2.27 0.00 0.00 64.05 60.93 1yic n THR 12 Cb 0.14 -0.55 0.01 0.00 -2.10 0.00 0.00 70.33 67.84 1yic n THR 12 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1yic n ARG 13 N -2.75 0.95 0.00 -0.78 1.74 0.12 -4.92 116.66 111.02 1yic n ARG 13 Ca -0.11 -2.80 0.00 0.00 -0.77 0.00 0.00 57.85 54.17 1yic n ARG 13 Cb 0.82 -1.43 0.00 0.00 -1.02 0.00 0.00 32.46 30.83 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 0.00 0.37 -0.15 0.00 7.94 -0.26 -0.71 117.00 124.19 1yic n LEU 15 Ca 0.00 0.65 -0.06 0.00 -1.11 0.00 0.00 56.01 55.48 1yic n LEU 15 Cb 0.00 -0.68 0.03 0.00 0.53 0.00 0.00 43.42 43.30 1yic n LEU 15 CO 0.00 -0.77 1.02 1.56 -1.11 0.00 0.00 177.39 178.09 1yic h GLN 16 N 0.00 0.49 0.00 1.96 4.20 -1.81 -3.26 115.11 116.69 1yic h GLN 16 Ca 0.00 -0.03 -0.26 0.00 0.06 0.00 0.00 58.65 58.42 1yic h GLN 16 Cb 0.11 -0.11 -0.05 0.00 0.30 0.00 0.00 27.48 27.73 1yic h GLN 16 CO 0.00 0.32 -2.09 0.00 -0.67 0.00 0.00 178.83 176.39 1yic n HIS 18 N -2.54 -0.68 -3.52 0.00 8.25 -0.07 -1.52 115.22 115.14 1yic n HIS 18 Ca -0.23 -0.20 -0.16 0.00 -0.26 0.00 0.00 57.72 56.87 1yic n HIS 18 Cb 0.95 -0.03 -0.05 0.00 1.12 0.00 0.00 29.99 31.98 1yic n HIS 18 CO 0.00 0.00 0.00 0.95 0.64 0.00 0.00 176.34 177.93 1yic s THR 19 N -0.67 0.00 -0.49 1.59 -4.23 -1.26 -4.25 115.64 106.33 1yic s THR 19 Ca 0.01 0.00 0.03 0.00 -1.18 0.00 0.00 61.69 60.55 1yic s THR 19 Cb -0.00 -1.00 0.57 0.00 1.34 0.00 0.00 72.50 73.41 1yic s THR 19 CO 0.01 0.00 1.86 0.55 -0.54 0.00 0.00 174.62 176.50 1yic n VAL 20 N 0.69 3.22 -3.97 2.29 3.14 -1.26 -1.05 118.33 121.40 1yic n VAL 20 Ca -0.17 -2.44 -0.34 0.00 -2.96 0.00 0.00 64.34 58.43 1yic n VAL 20 Cb 0.58 -0.69 -0.06 0.00 -1.06 0.00 0.00 33.84 32.62 1yic n VAL 20 CO 0.00 0.00 0.00 -1.83 -6.46 0.00 0.00 176.83 168.54 1yic s GLU 21 N -3.47 3.32 -0.28 1.45 -1.05 -1.26 -4.25 118.70 113.17 1yic s GLU 21 Ca 0.58 -0.35 -0.35 0.00 -0.15 0.00 0.00 54.97 54.70 1yic s GLU 21 Cb 0.48 -3.03 -0.11 0.00 -0.44 0.00 0.00 34.13 31.02 1yic s GLU 21 CO 0.06 0.68 2.09 1.17 0.95 0.00 0.00 175.26 180.21 1yic n LYS 22 N 1.18 1.40 0.00 -4.83 0.00 -1.26 -2.85 118.16 111.79 1yic n LYS 22 Ca -0.13 0.43 0.00 0.00 0.00 0.00 0.00 58.31 58.61 1yic n LYS 22 Cb 0.53 -2.55 0.00 0.00 0.00 0.00 0.00 35.03 33.01 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 5.81 2.32 1.49 3.14 0.00 -1.26 -5.00 105.19 111.69 1yic n GLY 23 Ca 0.35 -0.13 0.08 0.00 0.00 0.00 0.00 46.02 46.33 1yic n GLY 23 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1yic n GLY 24 N 0.00 -3.47 3.69 -0.02 0.00 -1.13 -4.54 105.19 99.72 1yic n GLY 24 Ca 0.00 -0.86 -0.42 0.00 0.00 0.00 0.00 46.02 44.74 1yic n GLY 24 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1yic s PRO 25 N -4.88 4.30 -1.19 1.61 0.04 -1.26 -4.69 135.00 128.92 1yic s PRO 25 Ca 0.00 1.87 -0.20 0.00 0.04 0.00 0.00 61.00 62.71 1yic s PRO 25 Cb 0.00 -3.57 0.02 0.00 0.04 0.00 0.00 34.50 30.99 1yic s PRO 25 CO 0.00 -0.53 1.76 -1.01 0.04 0.00 0.00 177.00 177.25 1yic s HIS 26 N 2.33 2.46 0.00 0.56 3.76 -1.26 -4.46 115.29 118.68 1yic s HIS 26 Ca 0.61 -0.81 0.00 0.00 -0.15 0.00 0.00 55.06 54.72 1yic s HIS 26 Cb -0.29 -4.51 0.00 0.00 1.11 0.00 0.00 32.58 28.89 1yic s HIS 26 CO 0.25 -1.67 0.00 1.63 -0.85 0.00 0.00 174.74 174.10 1yic n LYS 27 N 8.49 0.00 -0.04 1.40 5.02 -1.26 -4.79 118.16 126.98 1yic n LYS 27 Ca 0.45 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 56.60 1yic n LYS 27 Cb 0.47 0.00 -0.11 0.00 -0.02 0.00 0.00 35.03 35.37 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 1.55 -1.75 -0.18 2.07 -1.75 -3.46 116.25 112.73 1yic h VAL 28 Ca 0.00 -1.62 -0.52 0.00 0.82 0.00 0.00 66.70 65.37 1yic h VAL 28 Cb 0.00 2.65 -0.06 0.00 -1.52 0.00 0.00 31.29 32.36 1yic h VAL 28 CO 0.00 0.42 -0.48 -0.83 0.02 0.00 0.00 177.57 176.71 1yic s GLY 29 N -3.59 2.01 0.40 2.17 0.00 -0.58 -5.05 107.32 102.67 1yic s GLY 29 Ca -0.17 -1.84 -0.24 0.00 0.00 0.00 0.00 44.72 42.47 1yic s GLY 29 CO 0.68 -1.72 1.05 2.56 0.00 0.00 0.00 173.10 175.67 1yic s PRO 30 N -3.95 4.18 0.33 2.90 0.04 -1.26 -4.55 135.00 132.68 1yic s PRO 30 Ca 0.41 1.51 -0.24 0.00 0.04 0.00 0.00 61.00 62.72 1yic s PRO 30 Cb -0.02 -2.55 -0.15 0.00 0.04 0.00 0.00 34.50 31.81 1yic s PRO 30 CO 0.25 -0.13 0.39 -1.71 0.04 0.00 0.00 177.00 175.84 1yic n ASN 31 N -0.05 -1.62 -0.06 6.66 2.85 -1.26 -4.70 115.26 117.08 1yic n ASN 31 Ca 0.05 0.97 -0.21 0.00 -0.11 0.00 0.00 54.58 55.28 1yic n ASN 31 Cb 0.50 -0.98 -0.13 0.00 1.24 0.00 0.00 39.78 40.41 1yic n ASN 31 CO 0.00 0.00 0.00 -0.07 -2.11 0.00 0.00 177.26 175.08 1yic h LEU 32 N 0.77 0.13 -3.09 1.20 3.38 -1.40 -3.45 115.31 112.85 1yic h LEU 32 Ca -0.35 -0.70 -0.27 0.00 0.09 0.00 0.00 57.88 56.65 1yic h LEU 32 Cb 1.43 -0.04 0.01 0.00 0.09 0.00 0.00 40.66 42.15 1yic h LEU 32 CO 0.52 1.48 -1.03 1.57 0.09 0.00 0.00 178.44 181.07 1yic n HIS 33 N -4.26 -1.79 -3.71 1.13 -0.00 -1.26 -1.28 115.22 104.05 1yic n HIS 33 Ca -0.27 0.75 -0.28 0.00 -0.00 0.00 0.00 57.72 57.92 1yic n HIS 33 Cb 0.74 -1.37 0.03 0.00 -0.00 0.00 0.00 29.99 29.38 1yic n HIS 33 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 1yic n GLY 34 N 0.16 -0.51 0.30 1.57 0.00 -1.26 -4.85 105.19 100.61 1yic n GLY 34 Ca -0.06 0.18 -0.01 0.00 0.00 0.00 0.00 46.02 46.13 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 -1.92 0.23 -1.83 -0.61 -0.00 -1.54 -3.40 117.51 108.44 1yic h ILE 35 Ca -0.55 0.00 -0.64 0.00 -0.00 0.00 0.00 64.86 63.67 1yic h ILE 35 Cb 1.36 0.23 0.01 0.00 -0.00 0.00 0.00 36.82 38.42 1yic h ILE 35 CO 0.63 0.00 1.13 0.49 -0.00 0.00 0.00 178.15 180.40 1yic n PHE 36 N -5.47 2.18 0.00 2.19 3.72 -1.26 -1.12 117.46 117.70 1yic n PHE 36 Ca 0.08 0.11 0.00 0.00 -0.05 0.00 0.00 57.45 57.59 1yic n PHE 36 Cb 0.37 -2.62 0.00 0.00 -0.94 0.00 0.00 39.48 36.29 1yic n PHE 36 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1yic n GLY 37 N 4.72 1.70 3.95 1.37 0.00 0.41 -4.93 105.19 112.41 1yic n GLY 37 Ca 0.26 -0.54 -0.23 0.00 0.00 0.00 0.00 46.02 45.50 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 2.80 0.96 1.61 0.52 -0.28 -4.82 118.95 119.73 1yic s ARG 38 Ca 0.00 -0.44 -0.15 0.00 -0.52 0.00 0.00 55.73 54.62 1yic s ARG 38 Cb 0.00 -2.44 0.18 0.00 0.52 0.00 0.00 34.95 33.21 1yic s ARG 38 CO 0.00 -0.59 1.23 -1.01 0.02 0.00 0.00 175.30 174.95 1yic s HIS 39 N -2.78 1.87 -0.35 -0.53 3.76 -1.26 -1.16 115.29 114.83 1yic s HIS 39 Ca 0.53 0.52 -0.29 0.00 -0.15 0.00 0.00 55.06 55.68 1yic s HIS 39 Cb -0.10 -3.77 0.00 0.00 1.11 0.00 0.00 32.58 29.81 1yic s HIS 39 CO 0.40 -2.60 1.45 -1.54 -0.85 0.00 0.00 174.74 171.60 1yic s SER 40 N -4.54 6.38 0.00 1.40 1.04 0.23 -3.77 113.70 114.44 1yic s SER 40 Ca 0.69 1.06 0.00 0.00 0.48 0.00 0.00 55.95 58.18 1yic s SER 40 Cb -0.08 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.50 1yic s SER 40 CO 0.53 -1.35 0.00 0.61 0.98 0.00 0.00 173.24 174.00 1yic n GLY 41 N 4.88 0.67 0.74 7.32 0.00 -1.26 -4.03 105.19 113.51 1yic n GLY 41 Ca 0.17 -0.21 0.06 0.00 0.00 0.00 0.00 46.02 46.03 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 1.01 -0.90 1.61 6.02 -1.25 -4.91 117.38 118.96 1yic n GLN 42 Ca 0.00 -2.68 -0.29 0.00 -0.01 0.00 0.00 57.00 54.01 1yic n GLN 42 Cb 0.00 -1.10 0.18 0.00 1.02 0.00 0.00 30.24 30.34 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 -2.10 0.82 -0.26 -1.58 0.00 -1.26 -4.88 121.76 112.49 1yic s ALA 43 Ca 0.33 -0.00 0.00 0.00 0.00 0.00 0.00 51.96 52.29 1yic s ALA 43 Cb 0.33 -3.25 0.00 0.00 0.00 0.00 0.00 23.12 20.21 1yic s ALA 43 CO -0.07 -2.96 0.66 -0.85 0.00 0.00 0.00 175.76 172.53 1yic n GLU 44 N -4.31 0.75 0.00 0.00 0.28 -1.26 -4.79 120.64 111.31 1yic n GLU 44 Ca 0.06 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.06 1yic n GLU 44 Cb 0.55 -1.19 0.00 0.00 1.43 0.00 0.00 31.44 32.23 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 0.49 0.04 0.38 -1.84 0.00 -1.26 -5.14 105.19 97.87 1yic n GLY 45 Ca 0.00 -0.79 0.00 0.00 0.00 0.00 0.00 46.02 45.23 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 -1.06 0.18 1.61 9.36 -1.26 -4.81 117.16 121.19 1yic n TYR 46 Ca 0.00 0.57 0.06 0.00 3.32 0.00 0.00 57.90 61.84 1yic n TYR 46 Cb 0.00 -1.52 0.30 0.00 -0.63 0.00 0.00 39.34 37.48 1yic n TYR 46 CO 0.00 0.00 0.00 0.66 0.22 0.00 0.00 176.86 177.74 1yic h SER 47 N 0.32 0.00 -3.33 2.98 4.64 -2.01 -3.50 113.55 112.64 1yic h SER 47 Ca 0.00 0.00 0.37 0.00 -0.47 0.00 0.00 61.79 61.69 1yic h SER 47 Cb 0.05 0.00 -0.10 0.00 -0.31 0.00 0.00 62.40 62.04 1yic h SER 47 CO 0.00 0.38 -0.53 -1.22 -0.87 0.00 0.00 176.83 174.59 1yic n TYR 48 N -3.46 -3.46 0.28 4.77 4.02 -1.26 -4.57 117.16 113.48 1yic n TYR 48 Ca 0.00 1.73 0.10 0.00 -0.01 0.00 0.00 57.90 59.72 1yic n TYR 48 Cb 0.54 -3.14 0.17 0.00 -0.02 0.00 0.00 39.34 36.89 1yic n TYR 48 CO 0.00 0.00 0.00 0.25 -1.01 0.00 0.00 176.86 176.10 1yic n THR 49 N -4.11 0.48 0.00 -0.72 -2.24 -1.26 -5.00 114.28 101.43 1yic n THR 49 Ca 0.01 -0.74 0.00 0.00 -2.27 0.00 0.00 64.05 61.05 1yic n THR 49 Cb 0.63 0.98 0.00 0.00 -2.10 0.00 0.00 70.33 69.84 1yic n THR 49 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 1yic n ASP 50 N 1.21 0.00 -0.14 3.42 2.03 -1.26 -4.72 116.55 117.10 1yic n ASP 50 Ca 0.16 0.00 -0.07 0.00 0.52 0.00 0.00 54.79 55.40 1yic n ASP 50 Cb 0.53 0.00 -0.05 0.00 -0.72 0.00 0.00 41.12 40.88 1yic n ASP 50 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1yic h ALA 51 N 0.00 -0.43 -0.48 -1.67 0.00 -1.89 0.24 119.26 115.02 1yic h ALA 51 Ca 0.00 0.03 0.06 0.00 0.00 0.00 0.00 54.91 55.00 1yic h ALA 51 Cb 0.00 1.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.79 1yic h ALA 51 CO 0.00 -0.61 0.17 -0.97 0.00 0.00 0.00 179.25 177.84 1yic h ASN 52 N -0.12 0.17 0.25 0.00 -0.73 -1.86 -0.79 115.58 112.50 1yic h ASN 52 Ca 0.06 0.06 -0.01 0.00 1.87 0.00 0.00 56.30 58.28 1yic h ASN 52 Cb 0.27 0.04 -0.01 0.00 0.27 0.00 0.00 38.32 38.89 1yic h ASN 52 CO -0.39 0.13 -0.16 0.40 -0.37 0.00 0.00 177.43 177.04 1yic h ILE 53 N 0.34 0.66 -0.74 2.57 2.04 -1.57 -3.11 117.51 117.70 1yic h ILE 53 Ca 0.23 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.08 1yic h ILE 53 Cb 0.24 0.66 -0.03 0.00 -0.74 0.00 0.00 36.82 36.94 1yic h ILE 53 CO -0.23 0.00 0.42 0.50 0.00 0.00 0.00 178.15 178.83 1yic h LYS 54 N -0.40 1.02 -6.61 2.37 3.64 -0.27 -3.40 116.57 112.92 1yic h LYS 54 Ca -0.02 -0.11 -0.53 0.00 -1.27 0.00 0.00 60.65 58.72 1yic h LYS 54 Cb 0.33 -0.20 0.03 0.00 -0.41 0.00 0.00 32.23 31.98 1yic h LYS 54 CO 0.02 0.74 0.76 0.21 -2.27 0.00 0.00 179.45 178.91 1yic s LYS 55 N -5.89 4.30 -1.17 1.90 2.47 -0.33 -4.94 119.74 116.08 1yic s LYS 55 Ca -0.13 2.18 -0.03 0.00 -1.56 0.00 0.00 55.97 56.43 1yic s LYS 55 Cb 0.15 -3.19 0.22 0.00 -1.46 0.00 0.00 37.83 33.54 1yic s LYS 55 CO 0.79 -0.45 2.10 0.09 0.16 0.00 0.00 175.35 178.04 1yic n ASN 56 N 3.50 7.68 -4.65 1.43 3.02 -1.26 -4.55 115.26 120.41 1yic n ASN 56 Ca 0.10 -3.42 -0.41 0.00 -0.03 0.00 0.00 54.58 50.82 1yic n ASN 56 Cb 0.41 -1.27 -0.05 0.00 -0.61 0.00 0.00 39.78 38.27 1yic n ASN 56 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 1yic s VAL 57 N -2.75 4.90 0.04 2.41 1.01 -1.26 -4.87 120.40 119.87 1yic s VAL 57 Ca 0.46 1.48 -0.24 0.00 0.00 0.00 0.00 61.98 63.68 1yic s VAL 57 Cb 0.19 -4.07 -0.05 0.00 0.00 0.00 0.00 36.38 32.44 1yic s VAL 57 CO -0.11 0.01 0.74 -0.22 0.00 0.00 0.00 175.10 175.52 1yic s LEU 58 N 2.36 4.45 -0.46 3.92 2.96 -1.26 0.75 118.68 131.40 1yic s LEU 58 Ca 0.34 1.40 -0.21 0.00 -0.22 0.00 0.00 54.13 55.44 1yic s LEU 58 Cb -0.16 -3.18 0.03 0.00 0.50 0.00 0.00 46.19 43.38 1yic s LEU 58 CO 0.10 0.03 0.71 0.26 -1.32 0.00 0.00 176.35 176.13 1yic s TRP 59 N -0.09 3.01 0.00 5.38 0.23 -0.31 -4.50 118.94 122.66 1yic s TRP 59 Ca 0.37 -0.07 0.00 0.00 -2.03 0.00 0.00 56.10 54.37 1yic s TRP 59 Cb -0.20 -3.54 0.00 0.00 0.03 0.00 0.00 33.47 29.76 1yic s TRP 59 CO 0.22 -0.98 0.00 -0.40 0.96 0.00 0.00 176.95 176.75 1yic n ASP 60 N 6.50 0.00 0.00 2.95 5.68 -1.26 -0.45 116.55 129.98 1yic n ASP 60 Ca -0.01 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.28 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 -0.20 0.00 0.16 0.11 1.02 -1.26 -4.83 120.64 115.63 1yic n GLU 61 Ca 0.00 0.00 -0.14 0.00 -0.02 0.00 0.00 57.16 57.00 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 -2.95 1.18 0.00 0.00 177.13 175.36 1yic h ASN 62 N 0.00 -0.29 0.22 1.62 -1.07 -1.95 0.19 115.58 114.30 1yic h ASN 62 Ca 0.00 -0.03 -0.01 0.00 0.07 0.00 0.00 56.30 56.32 1yic h ASN 62 Cb 0.00 0.07 0.00 0.00 -2.07 0.00 0.00 38.32 36.33 1yic h ASN 62 CO 0.00 -0.15 -0.11 -1.13 0.07 0.00 0.00 177.43 176.11 1yic h ASN 63 N -0.40 -0.25 -0.70 6.14 -1.24 -1.93 -3.01 115.58 114.19 1yic h ASN 63 Ca -0.03 -0.26 0.14 0.00 0.71 0.00 0.00 56.30 56.85 1yic h ASN 63 Cb 0.30 0.07 -0.09 0.00 0.73 0.00 0.00 38.32 39.33 1yic h ASN 63 CO 0.06 0.17 0.23 -0.03 -1.29 0.00 0.00 177.43 176.56 1yic h MET 64 N -0.73 0.35 -0.55 6.67 4.05 -1.78 -0.26 114.93 122.67 1yic h MET 64 Ca -0.03 -0.02 0.10 0.00 -0.28 0.00 0.00 59.70 59.47 1yic h MET 64 Cb 0.50 -0.08 -0.08 0.00 -0.80 0.00 0.00 31.60 31.14 1yic h MET 64 CO 0.05 0.23 0.10 0.77 0.23 0.00 0.00 176.91 178.29 1yic h SER 65 N 0.36 -0.04 -0.17 1.39 0.02 -0.57 0.21 113.55 114.75 1yic h SER 65 Ca 0.38 0.11 -0.02 0.00 -0.84 0.00 0.00 61.79 61.42 1yic h SER 65 Cb 0.59 0.15 -0.01 0.00 0.14 0.00 0.00 62.40 63.27 1yic h SER 65 CO -0.42 0.00 0.03 -0.33 -1.14 0.00 0.00 176.83 174.97 1yic h GLU 66 N 0.23 0.28 -0.13 3.45 4.39 -1.06 0.40 114.58 122.14 1yic h GLU 66 Ca 0.28 -0.08 0.02 0.00 0.34 0.00 0.00 59.36 59.93 1yic h GLU 66 Cb 0.41 -0.03 -0.05 0.00 -0.10 0.00 0.00 28.75 28.98 1yic h GLU 66 CO -0.38 0.45 -0.39 -0.92 -1.16 0.00 0.00 179.01 176.61 1yic h TYR 67 N 0.06 -1.17 -0.23 4.33 3.20 -0.35 -2.14 116.97 120.67 1yic h TYR 67 Ca 0.05 0.05 -0.03 0.00 3.14 0.00 0.00 58.73 61.94 1yic h TYR 67 Cb 0.31 0.53 -0.01 0.00 1.54 0.00 0.00 36.73 39.10 1yic h TYR 67 CO 0.02 -0.39 0.00 -0.07 -1.64 0.00 0.00 178.16 176.08 1yic h LEU 68 N -0.40 0.30 -1.94 2.82 3.38 -0.58 0.35 115.31 119.25 1yic h LEU 68 Ca 0.03 -0.04 0.19 0.00 0.09 0.00 0.00 57.88 58.15 1yic h LEU 68 Cb 0.48 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.12 1yic h LEU 68 CO -0.33 0.36 0.49 0.74 0.09 0.00 0.00 178.44 179.79 1yic h THR 69 N 0.32 0.68 -0.28 0.22 2.02 -0.29 0.37 112.91 115.95 1yic h THR 69 Ca 0.08 -0.02 -0.08 0.00 0.77 0.00 0.00 66.41 67.16 1yic h THR 69 Cb 0.22 0.62 -0.15 0.00 -1.74 0.00 0.00 68.15 67.10 1yic h THR 69 CO 0.00 0.01 -0.24 -3.20 0.37 0.00 0.00 175.52 172.47 1yic n ASN 70 N -4.36 -2.06 -1.74 4.18 2.85 0.34 -4.22 115.26 110.26 1yic n ASN 70 Ca 0.14 -1.94 0.00 0.00 -0.11 0.00 0.00 54.58 52.67 1yic n ASN 70 Cb 0.72 1.11 0.00 0.00 1.24 0.00 0.00 39.78 42.86 1yic n ASN 70 CO 0.00 0.00 0.00 -0.81 -2.11 0.00 0.00 177.26 174.34 1yic n PRO 71 N 2.24 0.48 0.00 1.20 -0.04 0.97 -1.25 135.00 138.61 1yic n PRO 71 Ca 0.10 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.56 1yic n PRO 71 Cb 0.64 -1.26 0.00 0.00 -0.04 0.00 0.00 33.50 32.84 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 1.73 0.00 -0.37 0.54 3.00 -1.26 -0.14 118.16 121.66 1yic n LYS 73 Ca 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 58.31 58.30 1yic n LYS 73 Cb 0.24 0.00 0.12 0.00 0.00 0.00 0.00 35.03 35.39 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 1.23 -3.22 5.64 3.20 -1.50 -3.34 116.97 118.98 1yic h TYR 74 Ca 0.00 0.03 -0.63 0.00 3.14 0.00 0.00 58.73 61.27 1yic h TYR 74 Cb 0.00 -0.41 -0.41 0.00 1.54 0.00 0.00 36.73 37.45 1yic h TYR 74 CO 0.00 0.75 -0.68 0.42 -1.64 0.00 0.00 178.16 177.01 1yic s ILE 75 N -6.11 2.06 -0.52 1.81 1.01 0.80 -5.07 121.20 115.19 1yic s ILE 75 Ca -0.13 -2.95 -0.27 0.00 0.00 0.00 0.00 60.65 57.30 1yic s ILE 75 Cb 0.18 -2.44 -0.03 0.00 0.01 0.00 0.00 42.46 40.18 1yic s ILE 75 CO 0.82 -0.83 1.96 -2.16 0.00 0.00 0.00 174.94 174.73 1yic s PRO 76 N 0.03 2.69 0.00 2.79 0.04 -1.25 -2.03 135.00 137.27 1yic s PRO 76 Ca 0.17 0.98 0.00 0.00 0.04 0.00 0.00 61.00 62.19 1yic s PRO 76 Cb -0.25 -4.38 0.00 0.00 0.04 0.00 0.00 34.50 29.90 1yic s PRO 76 CO -0.00 -2.64 0.00 0.41 0.04 0.00 0.00 177.00 174.81 1yic n GLY 77 N 5.70 1.98 1.29 0.56 0.00 -1.26 -4.87 105.19 108.59 1yic n GLY 77 Ca 0.24 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.26 1yic n GLY 77 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1yic n THR 78 N -0.49 1.54 -0.00 2.61 5.66 -0.86 -4.68 114.28 118.05 1yic n THR 78 Ca 0.00 -0.28 0.00 0.00 -3.05 0.00 0.00 64.05 60.72 1yic n THR 78 Cb 0.00 -1.27 0.00 0.00 -1.55 0.00 0.00 70.33 67.51 1yic n THR 78 CO 0.00 0.00 0.00 2.29 -3.05 0.00 0.00 175.07 174.31 1yic n LYS 79 N 1.08 0.00 -3.49 1.09 2.85 -1.26 -4.76 118.16 113.67 1yic n LYS 79 Ca 0.00 0.00 -0.42 0.00 -1.05 0.00 0.00 58.31 56.84 1yic n LYS 79 Cb 0.49 -0.03 -0.08 0.00 -0.65 0.00 0.00 35.03 34.76 1yic n LYS 79 CO 0.00 0.00 0.00 1.41 -0.05 0.00 0.00 177.40 178.76 1yic s MET 80 N 0.01 2.70 -0.00 -1.58 1.75 -1.26 -4.92 119.30 116.00 1yic s MET 80 Ca 0.00 -1.60 -0.00 0.00 -1.25 0.00 0.00 55.69 52.84 1yic s MET 80 Cb 0.00 -3.99 0.00 0.00 2.84 0.00 0.00 34.83 33.68 1yic s MET 80 CO 0.00 -1.12 1.68 0.00 -0.65 0.00 0.00 175.02 174.93 1yic n ALA 81 N 5.03 3.52 -2.14 4.11 0.00 -1.26 -4.92 120.51 124.85 1yic n ALA 81 Ca -0.10 -0.00 -0.34 0.00 0.00 0.00 0.00 53.44 52.99 1yic n ALA 81 Cb 0.42 -1.00 -0.06 0.00 0.00 0.00 0.00 19.45 18.81 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 -0.00 3.52 0.14 0.00 5.36 -1.26 -4.99 117.98 120.75 1yic s PHE 82 Ca 0.00 1.28 -0.27 0.00 -0.96 0.00 0.00 56.93 56.98 1yic s PHE 82 Cb 0.00 -2.56 -0.02 0.00 -0.34 0.00 0.00 43.02 40.11 1yic s PHE 82 CO 0.00 0.23 1.58 0.78 -1.46 0.00 0.00 175.22 176.36 1yic h GLY 83 N 2.88 -0.57 -0.11 13.12 0.00 -1.96 -3.47 103.07 112.97 1yic h GLY 83 Ca -0.48 0.50 0.00 0.00 0.00 0.00 0.00 47.33 47.35 1yic h GLY 83 CO 0.65 -0.21 0.00 0.61 0.00 0.00 0.00 176.54 177.60 1yic n GLY 84 N -1.42 0.57 3.02 4.60 0.00 -1.26 -4.79 105.19 105.91 1yic n GLY 84 Ca -0.02 -1.20 -0.42 0.00 0.00 0.00 0.00 46.02 44.38 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 -0.04 5.92 0.14 0.99 4.77 0.13 -4.74 117.00 124.17 1yic n LEU 85 Ca 0.00 -3.90 -0.14 0.00 -0.03 0.00 0.00 56.01 51.94 1yic n LEU 85 Cb 0.00 -1.62 -0.08 0.00 -2.33 0.00 0.00 43.42 39.39 1yic n LEU 85 CO 0.00 0.58 0.70 0.11 -1.33 0.00 0.00 177.39 177.46 1yic h LYS 86 N 6.76 -0.30 -7.09 3.23 1.79 -1.81 -3.34 116.57 115.81 1yic h LYS 86 Ca 0.51 0.02 -0.54 0.00 -2.18 0.00 0.00 60.65 58.46 1yic h LYS 86 Cb 0.71 0.07 0.19 0.00 -1.58 0.00 0.00 32.23 31.61 1yic h LYS 86 CO 1.76 -0.08 0.18 1.63 -1.08 0.00 0.00 179.45 181.86 1yic n LYS 87 N -5.15 0.21 0.02 3.15 4.76 -1.26 -4.97 118.16 114.91 1yic n LYS 87 Ca -0.09 0.14 -0.10 0.00 -2.87 0.00 0.00 58.31 55.39 1yic n LYS 87 Cb 0.19 -2.32 -0.13 0.00 -1.84 0.00 0.00 35.03 30.93 1yic n LYS 87 CO 0.00 0.00 0.00 1.05 -1.37 0.00 0.00 177.40 177.08 1yic h GLU 88 N -0.81 0.04 0.16 1.97 -0.00 -1.99 -3.29 114.58 110.66 1yic h GLU 88 Ca -0.46 -0.07 -0.01 0.00 -0.00 0.00 0.00 59.36 58.82 1yic h GLU 88 Cb 1.31 0.03 0.00 0.00 -0.00 0.00 0.00 28.75 30.08 1yic h GLU 88 CO 0.45 0.76 -0.08 -0.22 -0.00 0.00 0.00 179.01 179.92 1yic h LYS 89 N 0.01 -0.21 -0.89 1.06 3.64 -1.95 0.55 116.57 118.77 1yic h LYS 89 Ca -0.20 0.01 0.24 0.00 -1.27 0.00 0.00 60.65 59.43 1yic h LYS 89 Cb 1.94 0.05 -0.14 0.00 -0.41 0.00 0.00 32.23 33.67 1yic h LYS 89 CO 0.11 -0.14 0.32 0.38 -2.27 0.00 0.00 179.45 177.85 1yic h ASP 90 N -0.34 0.17 0.01 4.20 3.04 -1.98 0.14 116.42 121.67 1yic h ASP 90 Ca -0.02 0.18 0.02 0.00 -3.24 0.00 0.00 57.03 53.97 1yic h ASP 90 Cb 0.17 0.20 -0.05 0.00 -1.04 0.00 0.00 39.33 38.61 1yic h ASP 90 CO 0.04 -0.10 -0.51 -0.09 -2.04 0.00 0.00 179.24 176.53 1yic h ARG 91 N 0.29 -0.64 0.18 4.15 2.43 -1.61 0.17 114.38 119.35 1yic h ARG 91 Ca 0.57 0.04 0.01 0.00 -0.81 0.00 0.00 59.98 59.79 1yic h ARG 91 Cb 1.14 0.15 -0.04 0.00 -0.42 0.00 0.00 29.97 30.79 1yic h ARG 91 CO -0.60 -0.43 -0.49 -0.91 -1.51 0.00 0.00 179.97 176.03 1yic h ASN 92 N -0.67 -1.45 -0.74 -3.80 2.35 0.13 0.78 115.58 112.17 1yic h ASN 92 Ca 0.02 0.15 0.13 0.00 -0.55 0.00 0.00 56.30 56.05 1yic h ASN 92 Cb 0.72 0.53 -0.14 0.00 0.05 0.00 0.00 38.32 39.48 1yic h ASN 92 CO -0.34 -0.56 -0.29 0.44 -1.65 0.00 0.00 177.43 175.03 1yic h ASP 93 N -0.77 -1.05 0.86 5.81 3.32 -0.56 0.29 116.42 124.33 1yic h ASP 93 Ca -0.01 0.25 -0.04 0.00 0.02 0.00 0.00 57.03 57.25 1yic h ASP 93 Cb 0.76 0.58 0.01 0.00 0.22 0.00 0.00 39.33 40.89 1yic h ASP 93 CO -0.24 -0.28 -0.41 0.25 -1.72 0.00 0.00 179.24 176.83 1yic h LEU 94 N -0.07 -0.98 -0.41 1.55 5.85 -0.19 -0.79 115.31 120.26 1yic h LEU 94 Ca 0.31 0.03 0.08 0.00 0.84 0.00 0.00 57.88 59.14 1yic h LEU 94 Cb 0.57 0.25 -0.08 0.00 0.37 0.00 0.00 40.66 41.77 1yic h LEU 94 CO -0.79 -0.65 -0.12 0.40 -0.34 0.00 0.00 178.44 176.94 1yic h ILE 95 N -1.25 0.55 -0.87 4.05 5.03 -0.26 0.83 117.51 125.58 1yic h ILE 95 Ca -0.12 0.00 0.03 0.00 -0.12 0.00 0.00 64.86 64.65 1yic h ILE 95 Cb 0.89 0.55 -0.05 0.00 -3.03 0.00 0.00 36.82 35.18 1yic h ILE 95 CO 0.19 0.00 0.57 0.71 -0.68 0.00 0.00 178.15 178.94 1yic h THR 96 N -0.02 1.16 0.77 -0.27 1.35 -0.36 0.32 112.91 115.85 1yic h THR 96 Ca 0.20 -0.38 -0.04 0.00 -0.55 0.00 0.00 66.41 65.64 1yic h THR 96 Cb 0.33 -0.05 0.01 0.00 -1.73 0.00 0.00 68.15 66.71 1yic h THR 96 CO -0.44 0.20 -0.37 0.22 -0.25 0.00 0.00 175.52 174.89 1yic h TYR 97 N 1.11 -0.95 -0.64 4.73 3.20 -0.38 -2.83 116.97 121.21 1yic h TYR 97 Ca 0.34 -0.02 0.06 0.00 3.14 0.00 0.00 58.73 62.25 1yic h TYR 97 Cb -0.03 0.32 -0.04 0.00 1.54 0.00 0.00 36.73 38.52 1yic h TYR 97 CO -0.02 -0.58 0.42 -0.07 -1.64 0.00 0.00 178.16 176.28 1yic h LEU 98 N -1.16 0.56 -0.61 2.82 3.38 -0.40 0.22 115.31 120.12 1yic h LEU 98 Ca -0.11 0.00 0.10 0.00 0.09 0.00 0.00 57.88 57.96 1yic h LEU 98 Cb 0.81 -0.12 -0.07 0.00 0.09 0.00 0.00 40.66 41.36 1yic h LEU 98 CO 0.17 0.37 0.22 0.50 0.09 0.00 0.00 178.44 179.79 1yic h LYS 99 N 0.64 0.38 -0.10 1.13 1.63 -0.32 0.41 116.57 120.33 1yic h LYS 99 Ca 0.27 -0.02 -0.13 0.00 -0.85 0.00 0.00 60.65 59.92 1yic h LYS 99 Cb 0.26 -0.09 0.01 0.00 -0.60 0.00 0.00 32.23 31.81 1yic h LYS 99 CO -0.08 0.25 -0.45 -0.22 -3.45 0.00 0.00 179.45 175.49 1yic h LYS 100 N 0.39 0.49 -0.21 1.90 3.64 -0.44 -2.33 116.57 120.00 1yic h LYS 100 Ca 0.31 -0.39 -0.02 0.00 -1.27 0.00 0.00 60.65 59.28 1yic h LYS 100 Cb 0.40 0.08 -0.01 0.00 -0.41 0.00 0.00 32.23 32.28 1yic h LYS 100 CO -0.32 1.02 0.04 0.00 -2.27 0.00 0.00 179.45 177.91 1yic h ALA 101 N 0.48 1.67 0.04 5.00 0.00 -0.52 -3.14 119.26 122.78 1yic h ALA 101 Ca -0.03 -0.10 -0.00 0.00 0.00 0.00 0.00 54.91 54.78 1yic h ALA 101 Cb 1.09 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.79 1yic h ALA 101 CO 0.09 0.26 -0.02 0.66 0.00 0.00 0.00 179.25 180.24 1yic h SER 102 N 0.30 -0.04 0.00 0.00 4.64 -0.13 -3.44 113.55 114.87 1yic h SER 102 Ca 0.07 -0.58 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 1yic h SER 102 Cb 0.15 0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.25 1yic h SER 102 CO -0.00 0.58 0.00 -1.84 -0.87 0.00 0.00 176.83 174.70