#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 -3.61 1.09 4.71 -1.26 -4.63 120.64 116.94 1yic n GLU -4 Ca 0.00 0.00 -0.31 0.00 -0.01 0.00 0.00 57.16 56.84 1yic n GLU -4 Cb 0.00 0.00 -0.04 0.00 -1.01 0.00 0.00 31.44 30.39 1yic n GLU -4 CO 0.00 0.00 0.00 0.12 0.09 0.00 0.00 177.13 177.34 1yic s PHE -3 N 0.00 3.47 0.00 -0.32 5.36 -1.26 -5.04 117.98 120.19 1yic s PHE -3 Ca 0.00 0.58 0.00 0.00 -0.96 0.00 0.00 56.93 56.55 1yic s PHE -3 Cb 0.00 -2.03 0.00 0.00 -0.34 0.00 0.00 43.02 40.65 1yic s PHE -3 CO 0.00 0.38 0.00 1.63 -1.46 0.00 0.00 175.22 175.77 1yic n LYS -2 N -0.13 0.00 -3.85 10.12 4.01 -1.26 -4.94 118.16 122.11 1yic n LYS -2 Ca -0.02 0.00 -0.04 0.00 -0.51 0.00 0.00 58.31 57.74 1yic n LYS -2 Cb 0.52 -0.11 0.01 0.00 -0.51 0.00 0.00 35.03 34.94 1yic n LYS -2 CO 0.00 0.00 0.00 0.00 -1.11 0.00 0.00 177.40 176.29 1yic s ALA -1 N -3.03 -1.45 0.04 7.82 0.00 -1.26 -5.09 121.76 118.78 1yic s ALA -1 Ca 0.00 -0.35 -0.15 0.00 0.00 0.00 0.00 51.96 51.46 1yic s ALA -1 Cb 0.00 0.73 0.05 0.00 0.00 0.00 0.00 23.12 23.90 1yic s ALA -1 CO 0.00 -1.05 0.71 0.41 0.00 0.00 0.00 175.76 175.83 1yic n GLY 1 N -0.64 0.58 3.33 0.00 0.00 -1.26 -4.79 105.19 102.42 1yic n GLY 1 Ca -0.04 -1.00 -0.28 0.00 0.00 0.00 0.00 46.02 44.70 1yic n GLY 1 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1yic s SER 2 N -2.60 2.97 0.62 1.61 1.04 -1.26 -4.85 113.70 111.22 1yic s SER 2 Ca 0.16 -0.64 0.40 0.00 0.48 0.00 0.00 55.95 56.35 1yic s SER 2 Cb -0.01 -0.23 1.96 0.00 0.10 0.00 0.00 66.02 67.84 1yic s SER 2 CO 0.01 0.18 2.20 0.00 0.98 0.00 0.00 173.24 176.62 1yic h ALA 3 N 4.40 1.01 -1.34 5.32 0.00 -1.86 -3.41 119.26 123.38 1yic h ALA 3 Ca -0.47 -0.00 -0.65 0.00 0.00 0.00 0.00 54.91 53.79 1yic h ALA 3 Cb 1.16 -0.00 0.12 0.00 0.00 0.00 0.00 17.79 19.07 1yic h ALA 3 CO 0.42 0.00 -0.40 0.36 0.00 0.00 0.00 179.25 179.63 1yic n LYS 4 N -3.10 0.35 0.00 0.00 2.85 -1.26 -1.31 118.16 115.69 1yic n LYS 4 Ca -0.01 0.12 0.00 0.00 -1.05 0.00 0.00 58.31 57.37 1yic n LYS 4 Cb 0.18 -1.23 0.00 0.00 -0.65 0.00 0.00 35.03 33.32 1yic n LYS 4 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 177.40 178.52 1yic n LYS 5 N 0.93 0.00 -0.32 -1.58 3.00 -1.26 -4.53 118.16 114.40 1yic n LYS 5 Ca 0.15 0.00 0.18 0.00 -0.00 0.00 0.00 58.31 58.65 1yic n LYS 5 Cb 0.29 0.00 0.37 0.00 0.00 0.00 0.00 35.03 35.69 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 1.60 0.01 3.14 0.00 -1.59 0.13 103.07 106.35 1yic h GLY 6 Ca 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 47.33 47.30 1yic h GLY 6 CO 0.00 -0.51 -0.09 0.00 0.00 0.00 0.00 176.54 175.94 1yic h ALA 7 N 1.89 -0.59 -0.96 3.60 0.00 -1.43 0.10 119.26 121.88 1yic h ALA 7 Ca 0.65 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.54 1yic h ALA 7 Cb 1.44 0.56 -0.05 0.00 0.00 0.00 0.00 17.79 19.74 1yic h ALA 7 CO -0.75 -0.61 0.60 0.00 0.00 0.00 0.00 179.25 178.49 1yic h THR 8 N -0.11 1.26 -0.58 0.00 1.03 -1.49 -0.34 112.91 112.67 1yic h THR 8 Ca 0.00 -0.52 0.10 0.00 -0.01 0.00 0.00 66.41 65.98 1yic h THR 8 Cb 0.12 -0.12 -0.11 0.00 -1.07 0.00 0.00 68.15 66.97 1yic h THR 8 CO -0.05 0.26 -0.34 -0.07 -0.01 0.00 0.00 175.52 175.30 1yic h LEU 9 N 1.31 -1.18 -0.65 0.00 -0.00 -0.67 0.45 115.31 114.57 1yic h LEU 9 Ca 0.35 0.23 -0.02 0.00 -0.00 0.00 0.00 57.88 58.44 1yic h LEU 9 Cb -0.09 0.58 -0.03 0.00 -0.00 0.00 0.00 40.66 41.12 1yic h LEU 9 CO -0.07 -0.31 0.35 0.15 -0.00 0.00 0.00 178.44 178.56 1yic h PHE 10 N -0.17 0.91 -0.03 1.13 3.57 0.44 0.30 116.94 123.09 1yic h PHE 10 Ca 0.23 -0.03 -0.09 0.00 3.53 0.00 0.00 57.97 61.61 1yic h PHE 10 Cb 0.55 -0.29 -0.01 0.00 2.79 0.00 0.00 35.95 38.99 1yic h PHE 10 CO -0.64 0.66 -0.41 0.87 -2.23 0.00 0.00 178.31 176.56 1yic h LYS 11 N 0.90 0.07 0.00 1.11 1.57 0.51 0.40 116.57 121.12 1yic h LYS 11 Ca 0.23 -0.03 -0.26 0.00 -1.87 0.00 0.00 60.65 58.72 1yic h LYS 11 Cb 0.06 -0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.32 1yic h LYS 11 CO -0.04 0.47 -1.63 0.25 -0.57 0.00 0.00 179.45 177.94 1yic n THR 12 N -4.04 1.52 -1.25 -0.16 -2.24 0.14 -4.57 114.28 103.68 1yic n THR 12 Ca -0.02 -0.77 0.03 0.00 -2.27 0.00 0.00 64.05 61.03 1yic n THR 12 Cb 0.45 -0.98 0.05 0.00 -2.10 0.00 0.00 70.33 67.75 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 -3.01 0.85 0.16 -0.78 1.74 0.11 -4.93 116.66 110.78 1yic n ARG 13 Ca -0.15 -1.51 0.00 0.00 -0.77 0.00 0.00 57.85 55.42 1yic n ARG 13 Cb 1.00 -0.90 0.00 0.00 -1.02 0.00 0.00 32.46 31.54 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 -3.30 0.01 0.01 0.00 7.94 -0.20 -0.30 117.00 121.16 1yic n LEU 15 Ca 0.00 0.42 -0.09 0.00 -1.11 0.00 0.00 56.01 55.23 1yic n LEU 15 Cb 0.00 -0.42 0.06 0.00 0.53 0.00 0.00 43.42 43.59 1yic n LEU 15 CO 0.00 -0.42 0.48 0.06 -1.11 0.00 0.00 177.39 176.40 1yic h GLN 16 N 0.00 0.52 0.00 1.96 3.07 -1.80 -3.33 115.11 115.53 1yic h GLN 16 Ca 0.00 -0.33 0.00 0.00 0.09 0.00 0.00 58.65 58.41 1yic h GLN 16 Cb 0.16 0.04 0.00 0.00 0.08 0.00 0.00 27.48 27.76 1yic h GLN 16 CO 0.00 0.94 -0.03 0.00 0.09 0.00 0.00 178.83 179.83 1yic n HIS 18 N -2.46 -3.64 -4.08 0.00 8.25 0.59 -4.16 115.22 109.72 1yic n HIS 18 Ca -0.00 -0.64 -0.09 0.00 -0.26 0.00 0.00 57.72 56.73 1yic n HIS 18 Cb 0.01 -0.70 -0.09 0.00 1.12 0.00 0.00 29.99 30.33 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 -2.35 0.15 -0.52 1.59 -4.23 -1.26 -4.19 115.64 104.82 1yic s THR 19 Ca 0.45 -1.74 0.02 0.00 -1.18 0.00 0.00 61.69 59.23 1yic s THR 19 Cb -0.04 -1.75 0.49 0.00 1.34 0.00 0.00 72.50 72.54 1yic s THR 19 CO 0.34 -0.67 1.78 0.55 -0.54 0.00 0.00 174.62 176.09 1yic n VAL 20 N -0.03 3.23 -4.30 2.29 3.14 -1.26 -1.28 118.33 120.13 1yic n VAL 20 Ca -0.10 -3.03 -0.31 0.00 -2.96 0.00 0.00 64.34 57.94 1yic n VAL 20 Cb 0.62 -0.96 -0.10 0.00 -1.06 0.00 0.00 33.84 32.34 1yic n VAL 20 CO 0.00 0.00 0.00 -0.70 -6.46 0.00 0.00 176.83 169.67 1yic s GLU 21 N -3.64 2.44 -0.36 1.45 2.56 -1.26 -4.09 118.70 115.80 1yic s GLU 21 Ca 0.59 -0.83 -0.40 0.00 0.00 0.00 0.00 54.97 54.33 1yic s GLU 21 Cb 0.47 -2.46 -0.15 0.00 2.00 0.00 0.00 34.13 33.99 1yic s GLU 21 CO 0.02 0.56 1.97 1.17 -0.56 0.00 0.00 175.26 178.42 1yic n LYS 22 N 1.05 0.82 0.00 4.30 0.00 -1.26 -2.49 118.16 120.58 1yic n LYS 22 Ca -0.14 0.27 0.00 0.00 0.00 0.00 0.00 58.31 58.44 1yic n LYS 22 Cb 0.52 -2.07 0.00 0.00 0.00 0.00 0.00 35.03 33.48 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 5.69 1.03 1.12 3.14 0.00 -1.26 -4.92 105.19 109.99 1yic n GLY 23 Ca 0.38 0.25 0.03 0.00 0.00 0.00 0.00 46.02 46.68 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 -3.60 3.73 -0.02 0.00 -1.04 -4.50 105.19 99.76 1yic n GLY 24 Ca 0.00 -1.02 -0.42 0.00 0.00 0.00 0.00 46.02 44.59 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 -4.78 4.40 -1.32 1.61 0.04 -1.26 -4.70 135.00 128.99 1yic s PRO 25 Ca 0.00 1.98 -0.08 0.00 0.04 0.00 0.00 61.00 62.94 1yic s PRO 25 Cb 0.00 -3.24 -0.07 0.00 0.04 0.00 0.00 34.50 31.23 1yic s PRO 25 CO 0.00 -0.26 2.59 0.72 0.04 0.00 0.00 177.00 180.10 1yic n HIS 26 N 3.06 1.99 -2.27 0.56 8.25 -1.26 -4.47 115.22 121.08 1yic n HIS 26 Ca 0.07 -2.61 -0.42 0.00 -0.26 0.00 0.00 57.72 54.50 1yic n HIS 26 Cb 0.44 -2.15 -0.03 0.00 1.12 0.00 0.00 29.99 29.37 1yic n HIS 26 CO 0.00 0.00 0.00 0.15 0.64 0.00 0.00 176.34 177.13 1yic s LYS 27 N 2.72 4.38 0.00 -0.41 1.02 -1.26 -4.41 119.74 121.79 1yic s LYS 27 Ca 0.57 1.96 0.00 0.00 0.02 0.00 0.00 55.97 58.52 1yic s LYS 27 Cb 0.15 -3.27 0.00 0.00 -0.52 0.00 0.00 37.83 34.19 1yic s LYS 27 CO -0.05 -0.32 0.00 0.28 -0.92 0.00 0.00 175.35 174.34 1yic n VAL 28 N 3.64 0.00 -2.34 3.17 0.31 -1.26 -3.97 118.33 117.88 1yic n VAL 28 Ca 0.09 0.00 -0.25 0.00 -0.01 0.00 0.00 64.34 64.17 1yic n VAL 28 Cb 0.44 0.00 0.11 0.00 -0.91 0.00 0.00 33.84 33.48 1yic n VAL 28 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1yic s GLY 29 N 0.00 1.75 0.33 2.92 0.00 -1.26 -5.07 107.32 105.99 1yic s GLY 29 Ca 0.00 -1.38 -0.23 0.00 0.00 0.00 0.00 44.72 43.12 1yic s GLY 29 CO 0.00 -0.83 0.88 2.56 0.00 0.00 0.00 173.10 175.72 1yic s PRO 30 N -5.31 4.38 0.35 2.90 0.04 -1.26 -4.46 135.00 131.64 1yic s PRO 30 Ca 0.66 1.13 -0.28 0.00 0.04 0.00 0.00 61.00 62.54 1yic s PRO 30 Cb -0.07 -2.63 -0.11 0.00 0.04 0.00 0.00 34.50 31.73 1yic s PRO 30 CO 0.46 0.21 1.46 0.09 0.04 0.00 0.00 177.00 179.26 1yic n ASN 31 N 0.21 3.54 0.00 6.66 3.02 -1.26 -4.68 115.26 122.75 1yic n ASN 31 Ca 0.03 1.21 -0.14 0.00 -0.03 0.00 0.00 54.58 55.65 1yic n ASN 31 Cb 0.52 -1.58 -0.14 0.00 -0.61 0.00 0.00 39.78 37.96 1yic n ASN 31 CO 0.00 0.00 0.00 -0.07 -2.62 0.00 0.00 177.26 174.57 1yic h LEU 32 N 3.17 0.18 -1.97 3.41 4.07 -1.50 -3.44 115.31 119.24 1yic h LEU 32 Ca -0.49 -0.37 -0.52 0.00 0.08 0.00 0.00 57.88 56.58 1yic h LEU 32 Cb 1.25 -0.06 -0.19 0.00 1.08 0.00 0.00 40.66 42.74 1yic h LEU 32 CO 0.66 1.33 -0.81 0.00 -1.08 0.00 0.00 178.44 178.54 1yic n HIS 33 N -3.24 -1.05 -2.25 1.13 1.44 -1.26 -0.99 115.22 109.00 1yic n HIS 33 Ca -0.21 0.52 -0.05 0.00 -2.01 0.00 0.00 57.72 55.97 1yic n HIS 33 Cb 1.05 -2.26 0.03 0.00 0.12 0.00 0.00 29.99 28.92 1yic n HIS 33 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 1yic n GLY 34 N -2.18 -0.11 0.34 -1.39 0.00 -1.26 -4.88 105.19 95.72 1yic n GLY 34 Ca -0.23 0.10 0.08 0.00 0.00 0.00 0.00 46.02 45.97 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 -0.36 0.99 -1.09 -0.61 -0.00 -1.36 -3.43 117.51 111.66 1yic h ILE 35 Ca -0.22 -0.20 -0.54 0.00 -0.00 0.00 0.00 64.86 63.90 1yic h ILE 35 Cb 1.11 0.36 -0.02 0.00 -0.00 0.00 0.00 36.82 38.27 1yic h ILE 35 CO 0.18 0.11 1.59 0.49 -0.00 0.00 0.00 178.15 180.52 1yic n PHE 36 N -4.48 1.31 0.00 2.19 3.72 -1.26 -0.33 117.46 118.62 1yic n PHE 36 Ca 0.09 0.21 0.00 0.00 -0.05 0.00 0.00 57.45 57.70 1yic n PHE 36 Cb 0.25 -2.55 0.00 0.00 -0.94 0.00 0.00 39.48 36.24 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 6.28 1.49 3.82 1.37 0.00 -0.03 -4.98 105.19 113.14 1yic n GLY 37 Ca 0.45 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.25 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 2.48 0.68 1.61 0.52 0.55 -4.95 118.95 119.85 1yic s ARG 38 Ca 0.00 -1.56 -0.06 0.00 -0.52 0.00 0.00 55.73 53.60 1yic s ARG 38 Cb 0.00 -2.29 0.06 0.00 0.52 0.00 0.00 34.95 33.24 1yic s ARG 38 CO 0.00 -0.08 0.99 -1.01 0.02 0.00 0.00 175.30 175.21 1yic s HIS 39 N -2.46 2.92 -0.91 -0.53 3.76 -1.26 -0.75 115.29 116.06 1yic s HIS 39 Ca 0.44 0.40 -0.24 0.00 -0.15 0.00 0.00 55.06 55.51 1yic s HIS 39 Cb -0.02 -3.13 -0.00 0.00 1.11 0.00 0.00 32.58 30.53 1yic s HIS 39 CO 0.26 -1.33 1.71 -1.54 -0.85 0.00 0.00 174.74 172.98 1yic s SER 40 N -4.50 5.73 0.00 1.40 1.04 0.14 -3.55 113.70 113.96 1yic s SER 40 Ca 0.60 -0.86 0.00 0.00 0.48 0.00 0.00 55.95 56.17 1yic s SER 40 Cb -0.11 -2.56 0.00 0.00 0.10 0.00 0.00 66.02 63.45 1yic s SER 40 CO 0.44 -2.19 0.00 0.61 0.98 0.00 0.00 173.24 173.08 1yic n GLY 41 N 6.66 0.00 2.06 7.32 0.00 -1.26 -3.67 105.19 116.30 1yic n GLY 41 Ca 0.33 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 46.19 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 2.99 -1.70 1.61 6.02 -1.23 -5.02 117.38 120.04 1yic n GLN 42 Ca 0.00 -3.91 -0.32 0.00 -0.01 0.00 0.00 57.00 52.76 1yic n GLN 42 Cb 0.00 -2.04 0.05 0.00 1.02 0.00 0.00 30.24 29.27 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 -3.53 2.56 -1.07 -1.58 0.00 -1.26 -4.94 121.76 111.94 1yic s ALA 43 Ca 0.45 0.34 -0.18 0.00 0.00 0.00 0.00 51.96 52.57 1yic s ALA 43 Cb 0.39 -3.25 -0.07 0.00 0.00 0.00 0.00 23.12 20.19 1yic s ALA 43 CO 0.01 -1.22 2.08 0.39 0.00 0.00 0.00 175.76 177.02 1yic n GLU 44 N -2.68 2.12 0.00 0.00 1.02 -1.26 -4.74 120.64 115.10 1yic n GLU 44 Ca 0.09 -2.14 0.00 0.00 -0.02 0.00 0.00 57.16 55.09 1yic n GLU 44 Cb 0.53 -3.05 0.00 0.00 -0.02 0.00 0.00 31.44 28.90 1yic n GLU 44 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1yic n GLY 45 N 4.30 0.19 0.22 0.62 0.00 -1.26 -5.04 105.19 104.22 1yic n GLY 45 Ca 0.51 -1.76 0.00 0.00 0.00 0.00 0.00 46.02 44.77 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 -0.61 0.11 1.61 9.36 -1.26 -4.88 117.16 121.49 1yic n TYR 46 Ca 0.00 0.32 0.04 0.00 3.32 0.00 0.00 57.90 61.59 1yic n TYR 46 Cb 0.00 -1.29 0.01 0.00 -0.63 0.00 0.00 39.34 37.43 1yic n TYR 46 CO 0.00 0.00 0.00 1.03 0.22 0.00 0.00 176.86 178.11 1yic h SER 47 N 0.20 0.00 -3.22 2.98 0.87 -2.00 -3.51 113.55 108.86 1yic h SER 47 Ca 0.00 0.00 0.39 0.00 -1.23 0.00 0.00 61.79 60.95 1yic h SER 47 Cb 0.02 0.00 -0.10 0.00 -0.44 0.00 0.00 62.40 61.88 1yic h SER 47 CO 0.00 0.39 -0.53 -1.22 -0.53 0.00 0.00 176.83 174.93 1yic n TYR 48 N -3.03 -3.63 -0.87 2.24 4.01 -1.26 -4.60 117.16 110.02 1yic n TYR 48 Ca -0.01 1.81 0.08 0.00 -0.16 0.00 0.00 57.90 59.61 1yic n TYR 48 Cb 0.71 -3.29 0.19 0.00 -0.31 0.00 0.00 39.34 36.64 1yic n TYR 48 CO 0.00 0.00 0.00 2.41 -0.46 0.00 0.00 176.86 178.81 1yic n THR 49 N -4.24 1.93 0.00 -0.72 -1.04 -1.26 -5.00 114.28 103.94 1yic n THR 49 Ca 0.01 -1.86 0.00 0.00 -2.04 0.00 0.00 64.05 60.15 1yic n THR 49 Cb 0.67 -0.12 0.00 0.00 -1.82 0.00 0.00 70.33 69.06 1yic n THR 49 CO 0.00 0.00 0.00 -0.67 -0.64 0.00 0.00 175.07 173.76 1yic n ASP 50 N -0.73 0.00 -0.23 8.00 2.03 -1.26 -4.70 116.55 119.65 1yic n ASP 50 Ca 0.17 0.00 -0.05 0.00 0.52 0.00 0.00 54.79 55.43 1yic n ASP 50 Cb 0.71 0.00 0.01 0.00 -0.72 0.00 0.00 41.12 41.12 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 -0.01 -0.07 -1.67 0.00 -1.95 0.18 119.26 115.74 1yic h ALA 51 Ca 0.00 0.18 0.02 0.00 0.00 0.00 0.00 54.91 55.11 1yic h ALA 51 Cb 0.00 0.83 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1yic h ALA 51 CO 0.00 -0.67 -0.04 -0.97 0.00 0.00 0.00 179.25 177.57 1yic h ASN 52 N -0.14 -0.12 0.15 0.00 -1.24 -1.89 0.13 115.58 112.48 1yic h ASN 52 Ca 0.25 0.03 0.01 0.00 0.71 0.00 0.00 56.30 57.30 1yic h ASN 52 Cb 0.56 0.07 -0.04 0.00 0.73 0.00 0.00 38.32 39.64 1yic h ASN 52 CO -0.73 -0.05 -0.47 0.40 -1.29 0.00 0.00 177.43 175.29 1yic h ILE 53 N -0.03 0.00 0.00 2.57 2.04 -1.28 -2.78 117.51 118.02 1yic h ILE 53 Ca 0.04 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.89 1yic h ILE 53 Cb 0.10 0.00 -0.00 0.00 -0.74 0.00 0.00 36.82 36.17 1yic h ILE 53 CO -0.09 0.00 -0.05 0.50 0.00 0.00 0.00 178.15 178.50 1yic h LYS 54 N -0.70 0.00 -0.17 2.37 3.11 -0.49 0.70 116.57 121.39 1yic h LYS 54 Ca -0.01 0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 57.82 1yic h LYS 54 Cb 0.69 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.91 1yic h LYS 54 CO -0.23 0.05 0.05 -0.22 -2.81 0.00 0.00 179.45 176.29 1yic h LYS 55 N 0.00 0.23 -6.20 1.90 1.63 -0.45 -3.47 116.57 110.21 1yic h LYS 55 Ca -0.00 -0.02 -0.43 0.00 -0.85 0.00 0.00 60.65 59.35 1yic h LYS 55 Cb 0.21 -0.05 0.05 0.00 -0.60 0.00 0.00 32.23 31.85 1yic h LYS 55 CO 0.01 0.21 -0.89 0.09 -3.45 0.00 0.00 179.45 175.41 1yic n ASN 56 N -4.45 -3.08 -4.79 4.20 4.13 0.24 -4.98 115.26 106.53 1yic n ASN 56 Ca -0.01 -0.94 -0.36 0.00 1.68 0.00 0.00 54.58 54.95 1yic n ASN 56 Cb 0.13 -3.62 -0.07 0.00 -1.54 0.00 0.00 39.78 34.68 1yic n ASN 56 CO 0.00 0.00 0.00 -0.69 0.28 0.00 0.00 177.26 176.85 1yic s VAL 57 N -3.63 5.38 -0.01 2.41 1.01 -1.26 -4.89 120.40 119.40 1yic s VAL 57 Ca 0.23 0.35 -0.28 0.00 0.00 0.00 0.00 61.98 62.29 1yic s VAL 57 Cb -0.08 -3.51 -0.03 0.00 0.00 0.00 0.00 36.38 32.76 1yic s VAL 57 CO 0.85 0.50 0.89 -0.22 0.00 0.00 0.00 175.10 177.11 1yic s LEU 58 N -0.19 4.36 -0.60 3.92 2.96 -1.26 0.26 118.68 128.13 1yic s LEU 58 Ca 0.14 1.52 -0.22 0.00 -0.22 0.00 0.00 54.13 55.35 1yic s LEU 58 Cb -0.12 -3.42 0.06 0.00 0.50 0.00 0.00 46.19 43.21 1yic s LEU 58 CO 0.03 -0.20 0.89 0.26 -1.32 0.00 0.00 176.35 176.00 1yic s TRP 59 N 0.89 2.78 -0.17 5.38 0.23 0.07 -4.70 118.94 123.42 1yic s TRP 59 Ca 0.47 -0.45 0.24 0.00 -2.03 0.00 0.00 56.10 54.32 1yic s TRP 59 Cb -0.20 -4.11 0.48 0.00 0.03 0.00 0.00 33.47 29.67 1yic s TRP 59 CO 0.25 -1.46 1.13 -0.25 0.96 0.00 0.00 176.95 177.58 1yic n ASP 60 N 7.31 1.45 0.00 2.95 9.92 -1.26 -0.86 116.55 136.06 1yic n ASP 60 Ca -0.03 -2.07 0.00 0.00 -0.53 0.00 0.00 54.79 52.16 1yic n ASP 60 Cb 0.46 -0.42 0.00 0.00 -0.64 0.00 0.00 41.12 40.52 1yic n ASP 60 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 1yic n GLU 61 N -0.23 0.00 -0.09 -1.24 1.02 -1.26 -4.09 120.64 114.75 1yic n GLU 61 Ca 0.08 0.00 -0.06 0.00 -0.02 0.00 0.00 57.16 57.15 1yic n GLU 61 Cb 0.92 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 32.35 1yic n GLU 61 CO 0.00 0.00 0.00 -0.91 1.18 0.00 0.00 177.13 177.40 1yic h ASN 62 N 0.00 -0.59 -0.50 1.62 2.35 -1.92 0.17 115.58 116.72 1yic h ASN 62 Ca 0.00 0.14 -0.11 0.00 -0.55 0.00 0.00 56.30 55.77 1yic h ASN 62 Cb 0.00 0.32 -0.02 0.00 0.05 0.00 0.00 38.32 38.67 1yic h ASN 62 CO 0.00 -0.21 -0.12 -1.13 -1.65 0.00 0.00 177.43 174.32 1yic h ASN 63 N -0.12 0.98 -0.67 5.81 -1.24 -1.87 -2.96 115.58 115.52 1yic h ASN 63 Ca 0.18 -0.33 -0.00 0.00 0.71 0.00 0.00 56.30 56.86 1yic h ASN 63 Cb 0.39 -0.27 -0.03 0.00 0.73 0.00 0.00 38.32 39.14 1yic h ASN 63 CO -0.42 1.10 0.41 -0.03 -1.29 0.00 0.00 177.43 177.20 1yic h MET 64 N 0.87 0.90 -0.45 6.67 4.05 -1.55 -2.61 114.93 122.81 1yic h MET 64 Ca 0.14 -0.07 0.02 0.00 -0.28 0.00 0.00 59.70 59.50 1yic h MET 64 Cb 0.67 -0.19 -0.03 0.00 -0.80 0.00 0.00 31.60 31.25 1yic h MET 64 CO 0.05 0.63 0.26 0.66 0.23 0.00 0.00 176.91 178.74 1yic h SER 65 N 0.91 0.41 -0.04 1.39 4.64 -0.54 0.14 113.55 120.46 1yic h SER 65 Ca 0.24 0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.57 1yic h SER 65 Cb -0.05 -0.08 -0.00 0.00 -0.31 0.00 0.00 62.40 61.96 1yic h SER 65 CO -0.05 0.30 0.02 1.05 -0.87 0.00 0.00 176.83 177.28 1yic h GLU 66 N 0.52 0.04 -0.13 4.77 4.11 -1.57 -2.00 114.58 120.33 1yic h GLU 66 Ca 0.18 -0.00 0.04 0.00 0.07 0.00 0.00 59.36 59.65 1yic h GLU 66 Cb 0.02 -0.01 -0.07 0.00 0.50 0.00 0.00 28.75 29.20 1yic h GLU 66 CO -0.09 0.03 -0.43 -0.92 0.07 0.00 0.00 179.01 177.67 1yic h TYR 67 N 0.04 -1.22 -0.08 2.06 3.20 -0.89 -1.09 116.97 118.98 1yic h TYR 67 Ca 0.02 0.05 0.02 0.00 3.14 0.00 0.00 58.73 61.96 1yic h TYR 67 Cb 0.00 0.55 -0.00 0.00 1.54 0.00 0.00 36.73 38.82 1yic h TYR 67 CO -0.08 -0.48 0.08 -0.07 -1.64 0.00 0.00 178.16 175.97 1yic h LEU 68 N -0.50 0.00 -1.61 2.82 3.38 -0.65 0.61 115.31 119.36 1yic h LEU 68 Ca 0.07 0.00 0.10 0.00 0.09 0.00 0.00 57.88 58.14 1yic h LEU 68 Cb 0.63 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.34 1yic h LEU 68 CO -0.40 0.00 0.42 0.74 0.09 0.00 0.00 178.44 179.29 1yic h THR 69 N 0.00 0.89 -0.15 0.22 2.02 -0.41 0.20 112.91 115.67 1yic h THR 69 Ca 0.04 -0.15 -0.09 0.00 0.77 0.00 0.00 66.41 66.98 1yic h THR 69 Cb 0.20 0.42 -0.14 0.00 -1.74 0.00 0.00 68.15 66.89 1yic h THR 69 CO -0.00 0.08 -0.22 -0.46 0.37 0.00 0.00 175.52 175.29 1yic n ASN 70 N -4.47 -1.96 -1.48 4.18 6.94 0.02 -3.72 115.26 114.77 1yic n ASN 70 Ca 0.10 -2.08 0.00 0.00 -0.02 0.00 0.00 54.58 52.58 1yic n ASN 70 Cb 0.38 1.10 0.00 0.00 -2.36 0.00 0.00 39.78 38.90 1yic n ASN 70 CO 0.00 0.00 0.00 -0.81 -1.03 0.00 0.00 177.26 175.42 1yic n PRO 71 N 1.95 0.26 0.00 -0.53 -0.04 -0.10 -2.10 135.00 134.45 1yic n PRO 71 Ca 0.07 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.53 1yic n PRO 71 Cb 0.66 -1.37 0.00 0.00 -0.04 0.00 0.00 33.50 32.75 1yic n PRO 71 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1yic n LYS 73 N 1.42 0.00 -0.02 0.54 4.76 -1.26 -0.32 118.16 123.27 1yic n LYS 73 Ca 0.00 0.00 -0.11 0.00 -2.87 0.00 0.00 58.31 55.33 1yic n LYS 73 Cb 0.13 0.00 -0.05 0.00 -1.84 0.00 0.00 35.03 33.27 1yic n LYS 73 CO 0.00 0.00 0.00 -0.92 -1.37 0.00 0.00 177.40 175.11 1yic h TYR 74 N 0.00 0.19 -3.34 2.13 5.03 -1.76 -3.32 116.97 115.90 1yic h TYR 74 Ca 0.00 0.00 -0.70 0.00 2.58 0.00 0.00 58.73 60.61 1yic h TYR 74 Cb 0.00 -0.06 -0.35 0.00 1.55 0.00 0.00 36.73 37.87 1yic h TYR 74 CO 0.00 0.16 -0.12 0.42 -1.32 0.00 0.00 178.16 177.29 1yic s ILE 75 N -6.03 4.29 -0.98 1.81 1.01 0.56 -5.02 121.20 116.84 1yic s ILE 75 Ca -0.13 -3.78 -0.25 0.00 0.00 0.00 0.00 60.65 56.49 1yic s ILE 75 Cb 0.07 -3.67 -0.10 0.00 0.01 0.00 0.00 42.46 38.77 1yic s ILE 75 CO 0.69 -1.07 2.05 -2.16 0.00 0.00 0.00 174.94 174.45 1yic s PRO 76 N -1.22 2.19 0.00 2.79 0.04 -1.25 -1.50 135.00 136.05 1yic s PRO 76 Ca 0.26 -0.39 0.00 0.00 0.04 0.00 0.00 61.00 60.91 1yic s PRO 76 Cb -0.08 -5.05 0.00 0.00 0.04 0.00 0.00 34.50 29.41 1yic s PRO 76 CO -0.12 -4.00 0.00 0.41 0.04 0.00 0.00 177.00 173.33 1yic n GLY 77 N 6.49 0.73 3.61 0.56 0.00 -1.26 -5.02 105.19 110.30 1yic n GLY 77 Ca 0.43 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.99 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 0.00 1.38 -0.04 2.61 5.66 -0.56 -4.78 114.28 118.55 1yic n THR 78 Ca 0.00 -0.34 0.00 0.00 -3.05 0.00 0.00 64.05 60.66 1yic n THR 78 Cb 0.00 -1.09 0.19 0.00 -1.55 0.00 0.00 70.33 67.88 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 1.37 2.78 -1.91 1.09 2.85 -1.26 -4.71 118.16 118.36 1yic n LYS 79 Ca 0.12 -1.65 -0.23 0.00 -1.05 0.00 0.00 58.31 55.50 1yic n LYS 79 Cb 0.30 -1.85 -0.06 0.00 -0.65 0.00 0.00 35.03 32.77 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 -1.89 2.23 -0.47 -1.58 1.75 -1.26 -4.84 119.30 113.24 1yic s MET 80 Ca 0.29 -0.24 -0.07 0.00 -1.25 0.00 0.00 55.69 54.43 1yic s MET 80 Cb 0.23 -5.02 -0.20 0.00 2.84 0.00 0.00 34.83 32.68 1yic s MET 80 CO 0.08 -3.85 3.20 0.00 -0.65 0.00 0.00 175.02 173.80 1yic n ALA 81 N 15.52 6.30 -2.21 4.11 0.00 -1.26 -4.93 120.51 138.03 1yic n ALA 81 Ca 0.42 -2.17 -0.35 0.00 0.00 0.00 0.00 53.44 51.34 1yic n ALA 81 Cb 0.46 -2.63 -0.06 0.00 0.00 0.00 0.00 19.45 17.22 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 1.55 3.59 0.13 0.00 5.36 -1.26 -5.01 117.98 122.34 1yic s PHE 82 Ca 0.62 1.22 -0.26 0.00 -0.96 0.00 0.00 56.93 57.56 1yic s PHE 82 Cb 0.25 -2.50 -0.07 0.00 -0.34 0.00 0.00 43.02 40.37 1yic s PHE 82 CO -0.02 0.34 1.45 0.78 -1.46 0.00 0.00 175.22 176.31 1yic h GLY 83 N 3.30 -1.17 0.00 13.12 0.00 -1.91 -3.48 103.07 112.93 1yic h GLY 83 Ca -0.48 0.83 0.00 0.00 0.00 0.00 0.00 47.33 47.68 1yic h GLY 83 CO 0.66 -0.17 0.00 0.61 0.00 0.00 0.00 176.54 177.64 1yic n GLY 84 N -1.24 -0.16 3.84 4.60 0.00 -1.26 -4.98 105.19 105.99 1yic n GLY 84 Ca 0.00 -1.61 -0.23 0.00 0.00 0.00 0.00 46.02 44.18 1yic n GLY 84 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1yic s LEU 85 N -1.72 3.14 0.38 0.99 1.43 0.69 -4.98 118.68 118.61 1yic s LEU 85 Ca 0.00 -0.97 0.00 0.00 -1.03 0.00 0.00 54.13 52.13 1yic s LEU 85 Cb 0.00 -1.66 0.00 0.00 0.03 0.00 0.00 46.19 44.56 1yic s LEU 85 CO 0.00 -0.73 0.00 1.17 0.23 0.00 0.00 176.35 177.02 1yic n LYS 86 N -1.51 0.00 -1.83 1.70 4.81 -1.26 -4.44 118.16 115.63 1yic n LYS 86 Ca 0.01 0.00 -0.42 0.00 -0.87 0.00 0.00 58.31 57.03 1yic n LYS 86 Cb 0.63 0.00 -0.03 0.00 0.02 0.00 0.00 35.03 35.65 1yic n LYS 86 CO 0.00 0.00 0.00 0.21 1.17 0.00 0.00 177.40 178.78 1yic s LYS 87 N -2.00 4.17 0.28 1.64 2.20 -1.26 -4.86 119.74 119.90 1yic s LYS 87 Ca 0.00 2.44 0.01 0.00 -0.36 0.00 0.00 55.97 58.06 1yic s LYS 87 Cb 0.00 -3.67 0.61 0.00 -1.51 0.00 0.00 37.83 33.26 1yic s LYS 87 CO 0.00 -0.80 1.75 1.05 -0.36 0.00 0.00 175.35 176.99 1yic h GLU 88 N 8.69 0.58 -0.30 4.03 -0.00 -2.00 -1.02 114.58 124.56 1yic h GLU 88 Ca -0.44 -0.03 -0.03 0.00 -0.00 0.00 0.00 59.36 58.85 1yic h GLU 88 Cb 1.21 -0.13 -0.01 0.00 -0.00 0.00 0.00 28.75 29.82 1yic h GLU 88 CO 0.94 0.38 0.06 -0.22 -0.00 0.00 0.00 179.01 180.18 1yic h LYS 89 N 0.60 0.48 -0.14 1.06 1.63 -1.99 -0.66 116.57 117.55 1yic h LYS 89 Ca 0.50 -0.12 0.04 0.00 -0.85 0.00 0.00 60.65 60.22 1yic h LYS 89 Cb 0.78 -0.06 -0.04 0.00 -0.60 0.00 0.00 32.23 32.31 1yic h LYS 89 CO -0.40 0.57 -0.11 -0.44 -3.45 0.00 0.00 179.45 175.62 1yic h ASP 90 N 0.32 -0.35 -0.66 4.20 5.19 -1.58 0.14 116.42 123.68 1yic h ASP 90 Ca 0.09 0.07 -0.08 0.00 -0.62 0.00 0.00 57.03 56.50 1yic h ASP 90 Cb 0.31 0.18 -0.03 0.00 0.18 0.00 0.00 39.33 39.97 1yic h ASP 90 CO 0.00 -0.15 0.11 0.08 -3.12 0.00 0.00 179.24 176.17 1yic h ARG 91 N -0.12 1.09 0.26 3.56 0.11 -1.39 0.60 114.38 118.49 1yic h ARG 91 Ca 0.09 -0.29 -0.01 0.00 0.10 0.00 0.00 59.98 59.87 1yic h ARG 91 Cb 0.25 -0.13 -0.01 0.00 1.11 0.00 0.00 29.97 31.20 1yic h ARG 91 CO -0.22 1.00 -0.17 -0.91 0.10 0.00 0.00 179.97 179.77 1yic h ASN 92 N 1.01 -0.44 -0.07 0.08 4.21 -0.42 0.10 115.58 120.05 1yic h ASN 92 Ca 0.20 0.03 0.04 0.00 1.21 0.00 0.00 56.30 57.78 1yic h ASN 92 Cb 0.44 0.13 -0.05 0.00 -1.12 0.00 0.00 38.32 37.72 1yic h ASN 92 CO 0.01 -0.27 -0.21 0.44 -1.29 0.00 0.00 177.43 176.11 1yic h ASP 93 N -0.42 -0.63 0.12 5.81 3.32 -0.68 -1.66 116.42 122.27 1yic h ASP 93 Ca -0.02 0.10 0.01 0.00 0.02 0.00 0.00 57.03 57.14 1yic h ASP 93 Cb 0.36 0.28 -0.02 0.00 0.22 0.00 0.00 39.33 40.17 1yic h ASP 93 CO 0.01 -0.26 -0.15 0.25 -1.72 0.00 0.00 179.24 177.37 1yic h LEU 94 N -0.29 -0.40 -0.10 1.55 5.85 -0.68 0.30 115.31 121.54 1yic h LEU 94 Ca 0.08 0.04 0.04 0.00 0.84 0.00 0.00 57.88 58.88 1yic h LEU 94 Cb 0.41 0.15 -0.04 0.00 0.37 0.00 0.00 40.66 41.54 1yic h LEU 94 CO -0.24 -0.22 -0.16 0.40 -0.34 0.00 0.00 178.44 177.87 1yic h ILE 95 N -0.31 0.58 -0.78 4.05 1.08 -0.60 0.16 117.51 121.69 1yic h ILE 95 Ca 0.01 0.00 0.02 0.00 -0.39 0.00 0.00 64.86 64.50 1yic h ILE 95 Cb 0.31 0.58 -0.04 0.00 -3.07 0.00 0.00 36.82 34.59 1yic h ILE 95 CO -0.06 0.00 0.51 0.00 -0.69 0.00 0.00 178.15 177.91 1yic h THR 96 N -0.21 1.17 -0.20 -0.27 1.03 -1.19 -1.85 112.91 111.38 1yic h THR 96 Ca 0.09 -0.35 0.05 0.00 -0.01 0.00 0.00 66.41 66.18 1yic h THR 96 Cb 0.34 0.05 -0.06 0.00 -1.07 0.00 0.00 68.15 67.41 1yic h THR 96 CO -0.23 0.19 -0.16 0.22 -0.01 0.00 0.00 175.52 175.53 1yic h TYR 97 N 1.03 -0.40 -0.47 0.00 3.20 0.08 0.09 116.97 120.50 1yic h TYR 97 Ca 0.30 0.03 0.08 0.00 3.14 0.00 0.00 58.73 62.28 1yic h TYR 97 Cb -0.08 0.21 -0.07 0.00 1.54 0.00 0.00 36.73 38.33 1yic h TYR 97 CO -0.02 -0.23 0.07 -0.07 -1.64 0.00 0.00 178.16 176.26 1yic h LEU 98 N -0.17 -0.06 0.43 2.82 3.38 -0.12 0.22 115.31 121.81 1yic h LEU 98 Ca 0.12 0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.17 1yic h LEU 98 Cb 0.34 0.14 -0.03 0.00 0.09 0.00 0.00 40.66 41.20 1yic h LEU 98 CO -0.30 0.00 -0.50 0.50 0.09 0.00 0.00 178.44 178.24 1yic h LYS 99 N 0.19 -0.91 -0.93 1.13 1.63 -0.79 -2.47 116.57 114.42 1yic h LYS 99 Ca 0.23 0.06 0.11 0.00 -0.85 0.00 0.00 60.65 60.20 1yic h LYS 99 Cb 0.32 0.21 -0.08 0.00 -0.60 0.00 0.00 32.23 32.08 1yic h LYS 99 CO -0.33 -0.61 0.57 -0.22 -3.45 0.00 0.00 179.45 175.41 1yic h LYS 100 N -0.94 0.90 0.00 1.90 1.63 -0.14 -0.48 116.57 119.44 1yic h LYS 100 Ca -0.05 -0.05 -0.01 0.00 -0.85 0.00 0.00 60.65 59.68 1yic h LYS 100 Cb 0.84 -0.20 -0.00 0.00 -0.60 0.00 0.00 32.23 32.27 1yic h LYS 100 CO -0.10 0.59 -0.07 0.00 -3.45 0.00 0.00 179.45 176.42 1yic h ALA 101 N 1.50 1.22 -0.51 5.00 0.00 -0.46 -3.39 119.26 122.63 1yic h ALA 101 Ca 0.46 -0.06 0.08 0.00 0.00 0.00 0.00 54.91 55.38 1yic h ALA 101 Cb 0.42 -0.01 -0.18 0.00 0.00 0.00 0.00 17.79 18.02 1yic h ALA 101 CO -0.26 0.09 -0.21 0.45 0.00 0.00 0.00 179.25 179.32 1yic s SER 102 N -5.92 -0.80 0.00 0.00 0.15 -0.29 -4.91 113.70 101.92 1yic s SER 102 Ca -0.03 -0.27 0.13 0.00 0.70 0.00 0.00 55.95 56.48 1yic s SER 102 Cb 0.13 1.14 0.80 0.00 -1.71 0.00 0.00 66.02 66.38 1yic s SER 102 CO 0.54 -0.10 1.23 -1.84 1.20 0.00 0.00 173.24 174.26