#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 0.07 1.09 4.07 -1.26 -3.12 120.64 121.49 1yic n GLU -4 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 1yic n GLU -4 Cb 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.38 1yic n GLU -4 CO 0.00 0.00 0.00 0.34 -0.06 0.00 0.00 177.13 177.41 1yic n PHE -3 N 0.00 -2.63 -1.71 4.31 7.35 -1.26 -4.97 117.46 118.55 1yic n PHE -3 Ca 0.00 0.44 -0.01 0.00 -0.76 0.00 0.00 57.45 57.12 1yic n PHE -3 Cb 0.00 1.38 0.00 0.00 0.35 0.00 0.00 39.48 41.22 1yic n PHE -3 CO 0.00 0.00 0.00 1.17 -0.76 0.00 0.00 176.76 177.17 1yic n LYS -2 N -2.81 -0.45 -1.27 -4.13 0.00 -1.18 -4.88 118.16 103.43 1yic n LYS -2 Ca 0.00 0.80 -0.59 0.00 0.00 0.00 0.00 58.31 58.52 1yic n LYS -2 Cb 0.00 -2.00 -0.12 0.00 0.00 0.00 0.00 35.03 32.91 1yic n LYS -2 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1yic n ALA -1 N -0.25 0.27 -1.72 3.14 0.00 -1.26 -4.92 120.51 115.77 1yic n ALA -1 Ca 0.01 0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.63 1yic n ALA -1 Cb 0.05 -2.11 0.00 0.00 0.00 0.00 0.00 19.45 17.38 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 7.39 0.54 3.64 0.00 0.00 -1.24 -5.14 105.19 110.37 1yic n GLY 1 Ca 0.54 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.45 1yic n GLY 1 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1yic s SER 2 N -1.00 -0.78 0.63 1.61 0.15 -0.42 -5.02 113.70 108.86 1yic s SER 2 Ca 0.00 1.38 0.33 0.00 0.70 0.00 0.00 55.95 58.35 1yic s SER 2 Cb 0.00 1.37 1.81 0.00 -1.71 0.00 0.00 66.02 67.49 1yic s SER 2 CO 0.00 -0.23 2.10 0.00 1.20 0.00 0.00 173.24 176.31 1yic h ALA 3 N 5.73 1.53 -1.46 5.45 0.00 -1.82 -3.38 119.26 125.31 1yic h ALA 3 Ca -0.29 -0.00 -0.67 0.00 0.00 0.00 0.00 54.91 53.94 1yic h ALA 3 Cb 1.19 0.01 0.09 0.00 0.00 0.00 0.00 17.79 19.08 1yic h ALA 3 CO 0.11 -0.26 -0.02 1.63 0.00 0.00 0.00 179.25 180.71 1yic n LYS 4 N -3.41 0.68 0.00 0.00 5.02 -1.26 -1.29 118.16 117.91 1yic n LYS 4 Ca -0.00 0.24 0.00 0.00 -2.02 0.00 0.00 58.31 56.53 1yic n LYS 4 Cb 0.30 -1.57 0.00 0.00 -0.02 0.00 0.00 35.03 33.74 1yic n LYS 4 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1yic n LYS 5 N 1.32 0.00 -0.35 1.97 5.02 -1.26 -4.72 118.16 120.13 1yic n LYS 5 Ca 0.16 0.00 0.08 0.00 -2.02 0.00 0.00 58.31 56.53 1yic n LYS 5 Cb 0.23 -0.02 0.17 0.00 -0.02 0.00 0.00 35.03 35.40 1yic n LYS 5 CO 0.00 0.00 0.00 0.78 -0.52 0.00 0.00 177.40 177.66 1yic h GLY 6 N 0.00 0.84 -0.07 0.72 0.00 -1.30 0.20 103.07 103.45 1yic h GLY 6 Ca 0.00 0.29 0.01 0.00 0.00 0.00 0.00 47.33 47.63 1yic h GLY 6 CO 0.00 -0.41 -0.16 0.00 0.00 0.00 0.00 176.54 175.97 1yic h ALA 7 N 1.99 -0.51 -0.79 3.60 0.00 -1.81 0.49 119.26 122.23 1yic h ALA 7 Ca 0.51 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.39 1yic h ALA 7 Cb 0.84 0.76 -0.04 0.00 0.00 0.00 0.00 17.79 19.35 1yic h ALA 7 CO -1.00 -0.58 0.44 0.00 0.00 0.00 0.00 179.25 178.11 1yic h THR 8 N -0.15 1.23 -0.76 0.00 1.03 -1.34 -0.59 112.91 112.33 1yic h THR 8 Ca 0.01 -0.57 0.15 0.00 -0.01 0.00 0.00 66.41 66.00 1yic h THR 8 Cb 0.19 0.17 -0.15 0.00 -1.07 0.00 0.00 68.15 67.30 1yic h THR 8 CO -0.15 0.26 -0.19 -0.07 -0.01 0.00 0.00 175.52 175.35 1yic h LEU 9 N 1.09 -0.72 -0.31 0.00 -0.00 -0.50 0.50 115.31 115.37 1yic h LEU 9 Ca 0.28 0.23 -0.10 0.00 -0.00 0.00 0.00 57.88 58.29 1yic h LEU 9 Cb 0.02 0.48 -0.01 0.00 -0.00 0.00 0.00 40.66 41.15 1yic h LEU 9 CO -0.05 -0.25 -0.19 0.15 -0.00 0.00 0.00 178.44 178.10 1yic h PHE 10 N -0.00 0.80 0.00 1.13 3.04 -0.03 0.46 116.94 122.34 1yic h PHE 10 Ca 0.37 -0.21 -0.02 0.00 3.98 0.00 0.00 57.97 62.08 1yic h PHE 10 Cb 0.56 -0.18 -0.00 0.00 2.56 0.00 0.00 35.95 38.89 1yic h PHE 10 CO -0.61 0.93 -0.09 0.87 -2.02 0.00 0.00 178.31 177.38 1yic h LYS 11 N 0.45 0.00 0.00 1.11 1.57 0.59 0.68 116.57 120.97 1yic h LYS 11 Ca 0.06 0.00 -0.14 0.00 -1.87 0.00 0.00 60.65 58.71 1yic h LYS 11 Cb 0.74 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.02 1yic h LYS 11 CO 0.05 0.09 -2.08 0.25 -0.57 0.00 0.00 179.45 177.20 1yic n THR 12 N -3.62 0.52 -3.02 -0.16 -2.24 0.15 -4.62 114.28 101.31 1yic n THR 12 Ca -0.02 -0.60 -0.16 0.00 -2.27 0.00 0.00 64.05 61.00 1yic n THR 12 Cb 0.21 -0.18 -0.00 0.00 -2.10 0.00 0.00 70.33 68.26 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 -2.41 0.87 0.00 -0.78 1.74 0.16 -4.92 116.66 111.31 1yic n ARG 13 Ca -0.15 -2.73 0.00 0.00 -0.77 0.00 0.00 57.85 54.20 1yic n ARG 13 Cb 0.77 -1.38 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 0.44 -0.33 0.00 7.94 0.03 -0.19 117.00 124.90 1yic n LEU 15 Ca 0.00 0.70 -0.01 0.00 -1.11 0.00 0.00 56.01 55.60 1yic n LEU 15 Cb 0.00 -0.76 0.12 0.00 0.53 0.00 0.00 43.42 43.31 1yic n LEU 15 CO 0.00 -0.86 1.23 1.56 -1.11 0.00 0.00 177.39 178.21 1yic h GLN 16 N 0.00 1.08 0.00 1.96 1.08 -1.82 -3.31 115.11 114.10 1yic h GLN 16 Ca 0.00 -0.06 0.00 0.00 -1.45 0.00 0.00 58.65 57.14 1yic h GLN 16 Cb 0.03 -0.24 0.00 0.00 -0.05 0.00 0.00 27.48 27.21 1yic h GLN 16 CO 0.00 0.71 -0.29 0.00 -0.95 0.00 0.00 178.83 178.31 1yic n HIS 18 N -3.08 -3.98 -3.79 0.00 8.25 0.73 -3.76 115.22 109.58 1yic n HIS 18 Ca -0.04 -0.25 -0.09 0.00 -0.26 0.00 0.00 57.72 57.09 1yic n HIS 18 Cb 0.15 -0.21 -0.03 0.00 1.12 0.00 0.00 29.99 31.02 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 -1.57 0.01 -0.33 1.59 -4.23 -1.26 -4.18 115.64 105.66 1yic s THR 19 Ca 0.16 -0.88 0.09 0.00 -1.18 0.00 0.00 61.69 59.87 1yic s THR 19 Cb -0.00 -1.77 0.64 0.00 1.34 0.00 0.00 72.50 72.71 1yic s THR 19 CO 0.11 -0.05 1.71 0.55 -0.54 0.00 0.00 174.62 176.40 1yic n VAL 20 N -0.39 2.84 -3.99 2.29 3.14 -1.26 -0.94 118.33 120.02 1yic n VAL 20 Ca -0.07 -2.02 -0.31 0.00 -2.96 0.00 0.00 64.34 58.98 1yic n VAL 20 Cb 0.61 -0.37 -0.05 0.00 -1.06 0.00 0.00 33.84 32.97 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 -3.12 3.16 0.12 1.45 -1.05 -1.26 -4.30 118.70 113.70 1yic s GLU 21 Ca 0.52 -0.55 -0.15 0.00 -0.15 0.00 0.00 54.97 54.64 1yic s GLU 21 Cb 0.43 -2.89 -0.03 0.00 -0.44 0.00 0.00 34.13 31.20 1yic s GLU 21 CO 0.09 0.60 1.54 0.87 0.95 0.00 0.00 175.26 179.30 1yic h LYS 22 N 3.31 0.70 -1.02 -4.83 1.57 -1.95 -2.77 116.57 111.59 1yic h LYS 22 Ca -0.46 -0.25 0.00 0.00 -1.87 0.00 0.00 60.65 58.06 1yic h LYS 22 Cb 1.16 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.43 1yic h LYS 22 CO 0.70 0.84 0.00 0.41 -0.57 0.00 0.00 179.45 180.83 1yic n GLY 23 N -0.24 1.77 3.71 3.86 0.00 -1.26 -4.92 105.19 108.10 1yic n GLY 23 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 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 0.68 2.18 0.00 -0.02 0.00 -1.04 -4.89 107.32 104.23 1yic s GLY 24 Ca 0.00 0.89 0.07 0.00 0.00 0.00 0.00 44.72 45.67 1yic s GLY 24 CO 0.00 2.21 0.96 -1.55 0.00 0.00 0.00 173.10 174.72 1yic n PRO 25 N 4.33 0.65 -3.64 2.90 -0.04 -1.26 -4.83 135.00 133.10 1yic n PRO 25 Ca 0.10 0.00 -0.22 0.00 -0.04 0.00 0.00 63.50 63.35 1yic n PRO 25 Cb 0.45 -1.16 0.05 0.00 -0.04 0.00 0.00 33.50 32.80 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 -0.66 -2.14 -1.74 0.54 8.25 -1.26 -4.91 115.22 113.29 1yic n HIS 26 Ca 0.05 0.90 -0.42 0.00 -0.26 0.00 0.00 57.72 57.99 1yic n HIS 26 Cb 0.02 -4.60 -0.01 0.00 1.12 0.00 0.00 29.99 26.52 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 -4.37 2.62 0.00 -0.41 5.02 -1.26 -4.19 118.16 115.57 1yic n LYS 27 Ca -0.22 0.93 0.00 0.00 -2.02 0.00 0.00 58.31 57.00 1yic n LYS 27 Cb 0.64 -2.68 0.00 0.00 -0.02 0.00 0.00 35.03 32.97 1yic n LYS 27 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1yic n VAL 28 N 1.64 0.00 -2.51 -0.18 0.31 -1.25 -3.85 118.33 112.49 1yic n VAL 28 Ca 0.07 0.00 -0.22 0.00 -0.01 0.00 0.00 64.34 64.18 1yic n VAL 28 Cb 0.37 0.00 0.12 0.00 -0.91 0.00 0.00 33.84 33.42 1yic n VAL 28 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1yic n GLY 29 N 0.00 0.41 3.80 2.92 0.00 -1.26 -5.07 105.19 105.99 1yic n GLY 29 Ca 0.00 -1.99 -0.36 0.00 0.00 0.00 0.00 46.02 43.67 1yic n GLY 29 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1yic s PRO 30 N -5.02 4.43 0.52 1.61 0.04 -1.26 -4.47 135.00 130.84 1yic s PRO 30 Ca 0.63 1.12 -0.22 0.00 0.04 0.00 0.00 61.00 62.57 1yic s PRO 30 Cb -0.03 -2.81 -0.06 0.00 0.04 0.00 0.00 34.50 31.64 1yic s PRO 30 CO 0.42 0.32 1.27 -0.80 0.04 0.00 0.00 177.00 178.25 1yic s ASN 31 N -1.65 5.61 -0.42 6.66 -0.87 -1.26 -4.70 114.94 118.31 1yic s ASN 31 Ca 0.48 2.56 0.05 0.00 -1.57 0.00 0.00 52.86 54.37 1yic s ASN 31 Cb -0.17 -2.62 0.59 0.00 -0.02 0.00 0.00 41.25 39.03 1yic s ASN 31 CO 0.22 -1.32 1.77 0.18 -2.57 0.00 0.00 177.10 175.38 1yic n LEU 32 N -0.86 5.96 -4.56 0.60 4.32 -0.12 -4.84 117.00 117.50 1yic n LEU 32 Ca 0.09 -3.77 -0.21 0.00 -0.02 0.00 0.00 56.01 52.10 1yic n LEU 32 Cb 0.47 -0.77 -0.07 0.00 -1.62 0.00 0.00 43.42 41.42 1yic n LEU 32 CO 0.50 1.20 1.29 -1.38 -1.22 0.00 0.00 177.39 177.77 1yic s HIS 33 N -3.35 1.52 -0.53 -1.77 -3.43 -1.26 -1.23 115.29 105.24 1yic s HIS 33 Ca 0.54 1.30 -0.03 0.00 -0.80 0.00 0.00 55.06 56.06 1yic s HIS 33 Cb 0.46 -3.74 0.00 0.00 -1.43 0.00 0.00 32.58 27.88 1yic s HIS 33 CO 0.06 -1.48 0.46 0.41 -2.00 0.00 0.00 174.74 172.19 1yic n GLY 34 N 6.63 0.37 0.28 -1.38 0.00 -1.26 -4.93 105.19 104.90 1yic n GLY 34 Ca 0.43 -0.32 -0.04 0.00 0.00 0.00 0.00 46.02 46.09 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 -1.05 1.16 -0.55 -0.61 6.09 -1.51 -3.40 117.51 117.63 1yic h ILE 35 Ca -0.22 -0.33 -0.09 0.00 -1.37 0.00 0.00 64.86 62.85 1yic h ILE 35 Cb 1.14 0.13 -0.00 0.00 0.47 0.00 0.00 36.82 38.56 1yic h ILE 35 CO 0.22 0.17 0.33 0.49 -3.07 0.00 0.00 178.15 176.29 1yic n PHE 36 N -4.60 1.19 0.00 2.19 3.72 -1.26 -0.93 117.46 117.77 1yic n PHE 36 Ca 0.07 0.01 0.00 0.00 -0.05 0.00 0.00 57.45 57.48 1yic n PHE 36 Cb 0.04 -2.59 0.00 0.00 -0.94 0.00 0.00 39.48 35.99 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 6.65 1.74 3.86 1.37 0.00 -0.99 -5.00 105.19 112.82 1yic n GLY 37 Ca 0.46 -0.14 -0.28 0.00 0.00 0.00 0.00 46.02 46.06 1yic n GLY 37 CO 0.00 0.00 0.00 1.09 0.00 0.00 0.00 173.32 174.41 1yic s ARG 38 N 0.00 2.24 0.42 1.61 1.70 -0.10 -4.96 118.95 119.86 1yic s ARG 38 Ca 0.00 -2.10 0.04 0.00 -0.47 0.00 0.00 55.73 53.21 1yic s ARG 38 Cb 0.00 -1.95 0.00 0.00 -0.57 0.00 0.00 34.95 32.43 1yic s ARG 38 CO 0.00 -0.52 0.59 -1.01 -1.08 0.00 0.00 175.30 173.29 1yic s HIS 39 N -2.78 3.03 -0.41 5.89 3.76 -1.26 -1.85 115.29 121.67 1yic s HIS 39 Ca 0.27 -0.11 -0.28 0.00 -0.15 0.00 0.00 55.06 54.79 1yic s HIS 39 Cb -0.01 -2.29 -0.01 0.00 1.11 0.00 0.00 32.58 31.39 1yic s HIS 39 CO 0.17 -0.34 1.64 -1.54 -0.85 0.00 0.00 174.74 173.82 1yic s SER 40 N -4.27 6.00 0.00 1.40 1.04 0.13 -3.28 113.70 114.72 1yic s SER 40 Ca 0.50 0.94 0.00 0.00 0.48 0.00 0.00 55.95 57.87 1yic s SER 40 Cb -0.10 -2.53 0.00 0.00 0.10 0.00 0.00 66.02 63.49 1yic s SER 40 CO 0.34 -1.69 0.00 0.61 0.98 0.00 0.00 173.24 173.49 1yic n GLY 41 N 5.32 1.28 0.07 7.32 0.00 -1.26 -4.26 105.19 113.66 1yic n GLY 41 Ca 0.19 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.16 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 0.41 0.00 1.61 1.13 -1.21 -4.98 117.38 114.35 1yic n GLN 42 Ca 0.00 0.33 0.00 0.00 -1.94 0.00 0.00 57.00 55.39 1yic n GLN 42 Cb 0.00 -1.42 0.00 0.00 0.11 0.00 0.00 30.24 28.93 1yic n GLN 42 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1yic n ALA 43 N -3.79 0.00 -2.98 -1.58 0.00 -1.26 -4.62 120.51 106.29 1yic n ALA 43 Ca -0.09 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.23 1yic n ALA 43 Cb 0.33 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.76 1yic n ALA 43 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1yic n GLU 44 N 0.00 0.45 0.00 0.00 1.02 -1.26 -4.93 120.64 115.92 1yic n GLU 44 Ca 0.00 -2.42 0.00 0.00 -0.02 0.00 0.00 57.16 54.72 1yic n GLU 44 Cb 0.00 -1.52 0.00 0.00 -0.02 0.00 0.00 31.44 29.90 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 2.73 1.24 3.76 0.62 0.00 -1.26 -5.04 105.19 107.25 1yic n GLY 45 Ca 0.21 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.83 1yic n GLY 45 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1yic s TYR 46 N -0.41 3.28 -0.02 1.61 5.04 -1.26 -4.95 117.35 120.64 1yic s TYR 46 Ca 0.00 1.56 0.11 0.00 -2.44 0.00 0.00 57.07 56.30 1yic s TYR 46 Cb 0.00 -3.46 -0.05 0.00 0.35 0.00 0.00 41.96 38.79 1yic s TYR 46 CO 0.00 -1.21 1.37 1.03 -1.34 0.00 0.00 175.55 175.41 1yic h SER 47 N 3.45 0.00 -3.47 4.32 0.87 -1.99 -3.47 113.55 113.25 1yic h SER 47 Ca -0.48 0.00 0.29 0.00 -1.23 0.00 0.00 61.79 60.37 1yic h SER 47 Cb 1.22 0.00 -0.08 0.00 -0.44 0.00 0.00 62.40 63.11 1yic h SER 47 CO 0.66 0.74 -0.41 -1.22 -0.53 0.00 0.00 176.83 176.07 1yic n TYR 48 N -3.29 -2.71 -4.02 2.24 4.01 -1.26 -4.90 117.16 107.23 1yic n TYR 48 Ca 0.01 1.35 -0.25 0.00 -0.16 0.00 0.00 57.90 58.85 1yic n TYR 48 Cb 0.83 -2.46 -0.04 0.00 -0.31 0.00 0.00 39.34 37.36 1yic n TYR 48 CO 0.00 0.00 0.00 -0.08 -0.46 0.00 0.00 176.86 176.32 1yic s THR 49 N -1.97 4.89 0.54 -0.72 -1.32 -1.26 -5.01 115.64 110.79 1yic s THR 49 Ca 0.00 -0.98 0.24 0.00 -1.21 0.00 0.00 61.69 59.74 1yic s THR 49 Cb 0.00 -3.56 0.37 0.00 -1.51 0.00 0.00 72.50 67.81 1yic s THR 49 CO 0.00 -0.18 2.03 -0.78 -2.21 0.00 0.00 174.62 173.48 1yic h ASP 50 N 1.97 0.00 0.29 8.08 3.58 -1.94 -2.06 116.42 126.34 1yic h ASP 50 Ca -0.49 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 56.95 1yic h ASP 50 Cb 1.21 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.26 1yic h ASP 50 CO 0.64 0.00 -0.14 0.00 -2.88 0.00 0.00 179.24 176.86 1yic h ALA 51 N 1.77 -0.56 -0.90 -0.78 0.00 -1.94 1.00 119.26 117.84 1yic h ALA 51 Ca 0.19 -0.09 0.13 0.00 0.00 0.00 0.00 54.91 55.14 1yic h ALA 51 Cb 0.79 0.15 -0.07 0.00 0.00 0.00 0.00 17.79 18.67 1yic h ALA 51 CO -0.00 -0.53 0.58 -0.97 0.00 0.00 0.00 179.25 178.33 1yic h ASN 52 N -0.74 0.73 0.66 0.00 -1.24 -1.86 0.44 115.58 113.56 1yic h ASN 52 Ca -0.04 0.04 -0.03 0.00 0.71 0.00 0.00 56.30 56.97 1yic h ASN 52 Cb 0.30 -0.11 0.01 0.00 0.73 0.00 0.00 38.32 39.25 1yic h ASN 52 CO 0.07 0.39 -0.32 0.40 -1.29 0.00 0.00 177.43 176.68 1yic h ILE 53 N 0.78 0.00 -0.88 2.57 2.04 -1.40 -3.30 117.51 117.33 1yic h ILE 53 Ca 0.44 -0.06 0.04 0.00 1.00 0.00 0.00 64.86 66.29 1yic h ILE 53 Cb 0.59 0.00 -0.05 0.00 -0.74 0.00 0.00 36.82 36.62 1yic h ILE 53 CO -0.20 0.00 0.56 0.50 0.00 0.00 0.00 178.15 179.01 1yic h LYS 54 N -0.95 1.05 -5.89 2.37 3.11 -0.34 -3.22 116.57 112.70 1yic h LYS 54 Ca -0.09 -0.06 -0.51 0.00 -2.81 0.00 0.00 60.65 57.18 1yic h LYS 54 Cb 0.68 -0.24 -0.08 0.00 -1.00 0.00 0.00 32.23 31.60 1yic h LYS 54 CO 0.15 0.70 1.40 0.21 -2.81 0.00 0.00 179.45 179.10 1yic s LYS 55 N -6.09 3.29 -0.93 1.90 2.36 0.10 -4.91 119.74 115.46 1yic s LYS 55 Ca -0.13 -1.09 -0.26 0.00 -2.55 0.00 0.00 55.97 51.95 1yic s LYS 55 Cb 0.18 -5.31 -0.14 0.00 -1.05 0.00 0.00 37.83 31.51 1yic s LYS 55 CO 0.80 -2.70 2.19 -0.80 1.55 0.00 0.00 175.35 176.38 1yic s ASN 56 N 5.76 4.13 -0.10 1.43 -0.87 -1.22 -4.71 114.94 119.35 1yic s ASN 56 Ca 0.56 -0.55 -0.16 0.00 -1.57 0.00 0.00 52.86 51.14 1yic s ASN 56 Cb -0.01 -2.57 -0.05 0.00 -0.02 0.00 0.00 41.25 38.60 1yic s ASN 56 CO -0.02 -3.82 0.40 -0.69 -2.57 0.00 0.00 177.10 170.41 1yic s VAL 57 N 14.09 5.18 0.16 1.60 1.01 -1.26 -4.90 120.40 136.27 1yic s VAL 57 Ca 0.83 0.80 -0.27 0.00 0.00 0.00 0.00 61.98 63.34 1yic s VAL 57 Cb -0.08 -3.73 -0.08 0.00 0.00 0.00 0.00 36.38 32.49 1yic s VAL 57 CO 0.09 0.42 0.83 -0.22 0.00 0.00 0.00 175.10 176.22 1yic s LEU 58 N 0.08 4.57 -0.41 3.92 2.96 -1.26 0.19 118.68 128.73 1yic s LEU 58 Ca 0.23 1.69 -0.20 0.00 -0.22 0.00 0.00 54.13 55.62 1yic s LEU 58 Cb -0.15 -3.38 0.02 0.00 0.50 0.00 0.00 46.19 43.18 1yic s LEU 58 CO 0.09 0.14 0.62 0.26 -1.32 0.00 0.00 176.35 176.14 1yic s TRP 59 N -0.86 3.10 0.06 5.38 0.23 -0.77 -4.54 118.94 121.54 1yic s TRP 59 Ca 0.38 0.05 -0.06 0.00 -2.03 0.00 0.00 56.10 54.45 1yic s TRP 59 Cb -0.23 -3.24 -0.01 0.00 0.03 0.00 0.00 33.47 30.02 1yic s TRP 59 CO 0.27 -0.77 0.10 0.34 0.96 0.00 0.00 176.95 177.85 1yic s ASP 60 N 1.92 0.24 0.41 2.95 -1.08 -1.26 -2.35 116.67 117.49 1yic s ASP 60 Ca 0.22 -0.72 0.20 0.00 -0.52 0.00 0.00 52.55 51.73 1yic s ASP 60 Cb -0.14 0.27 1.14 0.00 -1.46 0.00 0.00 42.92 42.73 1yic s ASP 60 CO 0.17 -0.64 1.77 -0.33 0.52 0.00 0.00 175.17 176.66 1yic h GLU 61 N 3.10 0.35 0.27 4.34 3.07 -1.97 0.12 114.58 123.85 1yic h GLU 61 Ca -0.34 -0.02 -0.01 0.00 -0.50 0.00 0.00 59.36 58.49 1yic h GLU 61 Cb 1.18 -0.08 0.00 0.00 -0.84 0.00 0.00 28.75 29.01 1yic h GLU 61 CO 0.58 0.23 -0.13 -0.91 -1.40 0.00 0.00 179.01 177.38 1yic h ASN 62 N 0.36 -0.31 -0.01 1.42 4.21 -1.96 -2.61 115.58 116.69 1yic h ASN 62 Ca 0.60 0.01 0.01 0.00 1.21 0.00 0.00 56.30 58.14 1yic h ASN 62 Cb 1.59 0.08 -0.01 0.00 -1.12 0.00 0.00 38.32 38.85 1yic h ASN 62 CO -0.29 -0.07 -0.06 -1.13 -1.29 0.00 0.00 177.43 174.59 1yic h ASN 63 N -0.66 -0.17 -1.00 5.81 -1.24 -1.74 -0.57 115.58 116.00 1yic h ASN 63 Ca -0.04 0.03 0.20 0.00 0.71 0.00 0.00 56.30 57.21 1yic h ASN 63 Cb 0.28 0.08 -0.11 0.00 0.73 0.00 0.00 38.32 39.29 1yic h ASN 63 CO 0.06 -0.09 0.61 -0.03 -1.29 0.00 0.00 177.43 176.69 1yic h MET 64 N -0.10 0.69 0.02 6.67 4.05 -0.92 -0.58 114.93 124.76 1yic h MET 64 Ca 0.03 -0.04 0.01 0.00 -0.28 0.00 0.00 59.70 59.42 1yic h MET 64 Cb 0.14 -0.16 -0.03 0.00 -0.80 0.00 0.00 31.60 30.75 1yic h MET 64 CO -0.07 0.46 -0.30 1.03 0.23 0.00 0.00 176.91 178.27 1yic h SER 65 N 0.72 -0.91 -0.18 1.39 0.87 -0.69 0.16 113.55 114.90 1yic h SER 65 Ca 0.60 0.10 0.05 0.00 -1.23 0.00 0.00 61.79 61.31 1yic h SER 65 Cb 0.99 0.34 -0.07 0.00 -0.44 0.00 0.00 62.40 63.22 1yic h SER 65 CO -0.40 -0.29 -0.27 -0.33 -0.53 0.00 0.00 176.83 175.00 1yic h GLU 66 N -0.38 -0.30 -0.20 2.24 4.39 -1.00 0.11 114.58 119.44 1yic h GLU 66 Ca 0.00 0.02 0.03 0.00 0.34 0.00 0.00 59.36 59.76 1yic h GLU 66 Cb 0.40 0.07 -0.06 0.00 -0.10 0.00 0.00 28.75 29.06 1yic h GLU 66 CO -0.19 -0.20 -0.50 -0.92 -1.16 0.00 0.00 179.01 176.04 1yic h TYR 67 N -0.31 -1.51 -0.92 4.33 3.20 -1.02 -1.66 116.97 119.08 1yic h TYR 67 Ca 0.12 0.06 0.04 0.00 3.14 0.00 0.00 58.73 62.09 1yic h TYR 67 Cb 0.49 0.68 -0.05 0.00 1.54 0.00 0.00 36.73 39.39 1yic h TYR 67 CO -0.39 -0.48 0.60 -0.07 -1.64 0.00 0.00 178.16 176.18 1yic h LEU 68 N -0.48 0.98 -1.46 2.82 3.38 -0.15 0.16 115.31 120.57 1yic h LEU 68 Ca 0.04 -0.01 0.34 0.00 0.09 0.00 0.00 57.88 58.34 1yic h LEU 68 Cb 0.60 -0.22 -0.10 0.00 0.09 0.00 0.00 40.66 41.03 1yic h LEU 68 CO -0.45 0.66 0.77 0.74 0.09 0.00 0.00 178.44 180.25 1yic h THR 69 N 1.13 0.36 -0.35 0.22 2.02 0.18 0.39 112.91 116.86 1yic h THR 69 Ca 0.37 -0.08 -0.09 0.00 0.77 0.00 0.00 66.41 67.38 1yic h THR 69 Cb 0.05 0.10 -0.15 0.00 -1.74 0.00 0.00 68.15 66.42 1yic h THR 69 CO -0.12 0.04 -0.27 -0.46 0.37 0.00 0.00 175.52 175.08 1yic n ASN 70 N -4.59 -2.24 -1.10 4.18 6.94 0.31 -3.91 115.26 114.84 1yic n ASN 70 Ca 0.30 -2.07 0.00 0.00 -0.02 0.00 0.00 54.58 52.79 1yic n ASN 70 Cb 1.13 1.21 0.00 0.00 -2.36 0.00 0.00 39.78 39.76 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 2.32 0.45 0.00 -0.53 -0.04 0.26 -0.87 135.00 136.59 1yic n PRO 71 Ca 0.11 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.57 1yic n PRO 71 Cb 0.63 -1.28 0.00 0.00 -0.04 0.00 0.00 33.50 32.81 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 0.91 0.00 -0.10 0.54 4.01 -1.26 -0.14 118.16 122.12 1yic n LYS 73 Ca 0.00 0.00 -0.11 0.00 -0.51 0.00 0.00 58.31 57.69 1yic n LYS 73 Cb 0.22 0.00 -0.03 0.00 -0.51 0.00 0.00 35.03 34.71 1yic n LYS 73 CO 0.00 0.00 0.00 -0.92 -1.11 0.00 0.00 177.40 175.37 1yic h TYR 74 N 0.00 0.53 -3.42 2.13 3.20 -1.33 -3.32 116.97 114.76 1yic h TYR 74 Ca 0.00 -0.08 -0.70 0.00 3.14 0.00 0.00 58.73 61.09 1yic h TYR 74 Cb 0.00 -0.14 -0.35 0.00 1.54 0.00 0.00 36.73 37.77 1yic h TYR 74 CO 0.00 0.59 -0.22 0.42 -1.64 0.00 0.00 178.16 177.31 1yic s ILE 75 N -5.15 4.07 -1.05 1.81 1.01 0.80 -5.03 121.20 117.66 1yic s ILE 75 Ca -0.13 -3.50 -0.23 0.00 0.00 0.00 0.00 60.65 56.78 1yic s ILE 75 Cb 0.08 -3.57 -0.06 0.00 0.01 0.00 0.00 42.46 38.92 1yic s ILE 75 CO 0.75 -1.00 1.93 -2.16 0.00 0.00 0.00 174.94 174.46 1yic s PRO 76 N -0.81 2.57 0.00 2.79 0.04 -1.25 -2.09 135.00 136.25 1yic s PRO 76 Ca 0.23 -0.75 0.00 0.00 0.04 0.00 0.00 61.00 60.52 1yic s PRO 76 Cb -0.12 -5.16 0.00 0.00 0.04 0.00 0.00 34.50 29.25 1yic s PRO 76 CO -0.09 -3.62 0.00 0.41 0.04 0.00 0.00 177.00 173.74 1yic n GLY 77 N 6.33 0.49 3.62 0.56 0.00 -1.26 -5.00 105.19 109.94 1yic n GLY 77 Ca 0.42 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.96 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 0.35 -1.03 2.61 5.66 -0.89 -4.83 114.28 116.14 1yic n THR 78 Ca 0.00 -0.09 -0.17 0.00 -3.05 0.00 0.00 64.05 60.75 1yic n THR 78 Cb 0.00 -1.08 -0.03 0.00 -1.55 0.00 0.00 70.33 67.67 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 2.47 1.90 -3.36 1.09 2.85 -1.26 -4.80 118.16 117.05 1yic n LYS 79 Ca 0.16 -1.49 -0.45 0.00 -1.05 0.00 0.00 58.31 55.49 1yic n LYS 79 Cb 0.24 -1.75 -0.07 0.00 -0.65 0.00 0.00 35.03 32.81 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 -1.08 2.96 -0.80 -1.58 1.75 -1.26 -4.96 119.30 114.33 1yic s MET 80 Ca 0.41 -1.53 -0.05 0.00 -1.25 0.00 0.00 55.69 53.26 1yic s MET 80 Cb 0.26 -4.19 0.01 0.00 2.84 0.00 0.00 34.83 33.75 1yic s MET 80 CO -0.07 -1.17 2.81 0.00 -0.65 0.00 0.00 175.02 175.94 1yic n ALA 81 N 5.21 6.70 -2.86 4.11 0.00 -1.26 -4.92 120.51 127.48 1yic n ALA 81 Ca -0.13 -3.25 -0.32 0.00 0.00 0.00 0.00 53.44 49.74 1yic n ALA 81 Cb 0.42 -2.52 -0.05 0.00 0.00 0.00 0.00 19.45 17.29 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 -0.65 3.42 0.09 0.00 5.36 -1.26 -5.03 117.98 119.92 1yic s PHE 82 Ca 0.60 0.25 -0.35 0.00 -0.96 0.00 0.00 56.93 56.47 1yic s PHE 82 Cb 0.28 -1.76 -0.16 0.00 -0.34 0.00 0.00 43.02 41.05 1yic s PHE 82 CO -0.13 0.59 1.55 0.78 -1.46 0.00 0.00 175.22 176.55 1yic h GLY 83 N 3.63 -1.21 0.00 13.12 0.00 -1.96 -3.46 103.07 113.18 1yic h GLY 83 Ca -0.48 0.62 0.00 0.00 0.00 0.00 0.00 47.33 47.47 1yic h GLY 83 CO 0.69 -0.32 0.00 0.61 0.00 0.00 0.00 176.54 177.52 1yic n GLY 84 N -1.51 1.58 2.44 4.60 0.00 -1.26 -4.85 105.19 106.19 1yic n GLY 84 Ca -0.10 -2.06 -0.26 0.00 0.00 0.00 0.00 46.02 43.60 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 0.00 2.80 -2.17 0.99 4.77 0.14 -4.87 117.00 118.66 1yic n LEU 85 Ca 0.00 -5.27 -0.23 0.00 -0.03 0.00 0.00 56.01 50.47 1yic n LEU 85 Cb 0.00 -0.22 0.17 0.00 -2.33 0.00 0.00 43.42 41.04 1yic n LEU 85 CO 0.00 2.13 1.26 1.17 -1.33 0.00 0.00 177.39 180.62 1yic n LYS 86 N 0.74 2.25 0.00 3.23 4.81 -1.26 -4.14 118.16 123.80 1yic n LYS 86 Ca 0.28 -3.04 0.10 0.00 -0.87 0.00 0.00 58.31 54.78 1yic n LYS 86 Cb 0.46 -2.16 0.07 0.00 0.02 0.00 0.00 35.03 33.42 1yic n LYS 86 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 1yic n LYS 87 N -1.13 1.82 0.00 1.64 0.00 -1.26 -5.01 118.16 114.21 1yic n LYS 87 Ca 0.58 -1.61 0.00 0.00 0.00 0.00 0.00 58.31 57.29 1yic n LYS 87 Cb 1.58 -1.40 0.00 0.00 0.00 0.00 0.00 35.03 35.21 1yic n LYS 87 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.40 175.49 1yic n GLU 88 N 0.97 0.00 0.12 1.64 4.07 -1.26 -4.16 120.64 122.02 1yic n GLU 88 Ca 0.11 0.00 -0.13 0.00 -0.06 0.00 0.00 57.16 57.09 1yic n GLU 88 Cb 0.50 0.00 -0.06 0.00 -0.06 0.00 0.00 31.44 31.82 1yic n GLU 88 CO 0.00 0.00 0.00 -0.22 -0.06 0.00 0.00 177.13 176.85 1yic h LYS 89 N 0.00 -0.37 -0.80 5.31 1.63 -1.95 0.00 116.57 120.40 1yic h LYS 89 Ca 0.00 0.03 0.15 0.00 -0.85 0.00 0.00 60.65 59.97 1yic h LYS 89 Cb 0.00 0.08 -0.15 0.00 -0.60 0.00 0.00 32.23 31.57 1yic h LYS 89 CO 0.00 -0.25 -0.28 0.38 -3.45 0.00 0.00 179.45 175.86 1yic h ASP 90 N -0.38 -1.00 -0.16 4.20 2.03 -1.94 0.27 116.42 119.44 1yic h ASP 90 Ca 0.01 0.26 -0.03 0.00 -0.73 0.00 0.00 57.03 56.54 1yic h ASP 90 Cb 0.38 0.58 -0.01 0.00 -0.83 0.00 0.00 39.33 39.45 1yic h ASP 90 CO -0.07 -0.29 -0.02 -0.09 -1.03 0.00 0.00 179.24 177.75 1yic h ARG 91 N -0.04 0.29 0.00 4.15 2.43 -1.71 0.21 114.38 119.71 1yic h ARG 91 Ca 0.35 -0.10 0.00 0.00 -0.81 0.00 0.00 59.98 59.41 1yic h ARG 91 Cb 0.59 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.12 1yic h ARG 91 CO -0.84 0.54 0.00 0.09 -1.51 0.00 0.00 179.97 178.26 1yic n ASN 92 N -4.71 0.00 -0.04 -3.80 3.02 -0.04 -2.21 115.26 107.47 1yic n ASN 92 Ca -0.05 -0.63 -0.09 0.00 -0.03 0.00 0.00 54.58 53.77 1yic n ASN 92 Cb 0.24 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 39.38 1yic n ASN 92 CO 0.00 0.00 0.00 0.47 -2.62 0.00 0.00 177.26 175.11 1yic n ASP 93 N -0.90 1.06 0.32 6.41 8.00 0.81 -1.30 116.55 130.96 1yic n ASP 93 Ca 0.10 0.17 -0.17 0.00 0.71 0.00 0.00 54.79 55.60 1yic n ASP 93 Cb 0.05 -0.40 -0.09 0.00 -0.02 0.00 0.00 41.12 40.66 1yic n ASP 93 CO 0.00 0.00 0.00 0.25 -0.39 0.00 0.00 177.20 177.06 1yic h LEU 94 N -0.41 -0.66 -0.44 0.64 5.85 -0.52 -1.52 115.31 118.25 1yic h LEU 94 Ca -0.18 0.02 0.02 0.00 0.84 0.00 0.00 57.88 58.59 1yic h LEU 94 Cb 0.93 0.17 -0.03 0.00 0.37 0.00 0.00 40.66 42.10 1yic h LEU 94 CO -0.11 -0.47 0.25 0.40 -0.34 0.00 0.00 178.44 178.17 1yic h ILE 95 N -0.78 1.03 -0.60 4.05 2.04 -1.68 0.10 117.51 121.68 1yic h ILE 95 Ca -0.08 -0.17 0.00 0.00 1.00 0.00 0.00 64.86 65.61 1yic h ILE 95 Cb 0.60 0.48 -0.03 0.00 -0.74 0.00 0.00 36.82 37.13 1yic h ILE 95 CO 0.13 0.09 0.38 0.71 0.00 0.00 0.00 178.15 179.47 1yic h THR 96 N 0.51 1.16 0.38 -0.27 1.35 -1.75 0.42 112.91 114.71 1yic h THR 96 Ca 0.18 -0.32 -0.01 0.00 -0.55 0.00 0.00 66.41 65.71 1yic h THR 96 Cb 0.03 0.30 -0.02 0.00 -1.73 0.00 0.00 68.15 66.73 1yic h THR 96 CO -0.09 0.16 -0.43 0.22 -0.25 0.00 0.00 175.52 175.13 1yic h TYR 97 N 0.81 -1.21 -0.86 4.73 3.20 -0.81 -2.66 116.97 120.17 1yic h TYR 97 Ca 0.22 0.01 0.13 0.00 3.14 0.00 0.00 58.73 62.23 1yic h TYR 97 Cb -0.07 0.48 -0.09 0.00 1.54 0.00 0.00 36.73 38.59 1yic h TYR 97 CO -0.03 -0.56 0.48 -0.07 -1.64 0.00 0.00 178.16 176.33 1yic h LEU 98 N -0.83 0.63 -0.22 2.82 3.38 -0.23 0.23 115.31 121.09 1yic h LEU 98 Ca -0.05 0.07 0.06 0.00 0.09 0.00 0.00 57.88 58.05 1yic h LEU 98 Cb 0.73 -0.04 -0.07 0.00 0.09 0.00 0.00 40.66 41.37 1yic h LEU 98 CO -0.08 0.30 -0.26 0.50 0.09 0.00 0.00 178.44 178.99 1yic h LYS 99 N 0.72 -0.28 -0.22 1.13 1.63 -0.89 0.21 116.57 118.86 1yic h LYS 99 Ca 0.45 0.02 -0.01 0.00 -0.85 0.00 0.00 60.65 60.26 1yic h LYS 99 Cb 0.55 0.06 -0.01 0.00 -0.60 0.00 0.00 32.23 32.24 1yic h LYS 99 CO -0.32 -0.18 0.09 -0.22 -3.45 0.00 0.00 179.45 175.37 1yic h LYS 100 N -0.29 0.33 -0.54 1.90 1.63 -0.37 -1.92 116.57 117.32 1yic h LYS 100 Ca 0.13 -0.06 0.00 0.00 -0.85 0.00 0.00 60.65 59.87 1yic h LYS 100 Cb 0.48 -0.05 -0.03 0.00 -0.60 0.00 0.00 32.23 32.03 1yic h LYS 100 CO -0.38 0.37 0.34 0.00 -3.45 0.00 0.00 179.45 176.33 1yic h ALA 101 N 0.94 1.59 -0.19 5.00 0.00 -0.43 -2.75 119.26 123.42 1yic h ALA 101 Ca 0.07 -0.05 -0.05 0.00 0.00 0.00 0.00 54.91 54.89 1yic h ALA 101 Cb 0.16 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1yic h ALA 101 CO -0.01 0.37 -0.07 1.03 0.00 0.00 0.00 179.25 180.57 1yic h SER 102 N 0.73 0.40 -0.01 0.00 0.87 -0.29 -3.50 113.55 111.75 1yic h SER 102 Ca 0.20 -0.39 0.00 0.00 -1.23 0.00 0.00 61.79 60.37 1yic h SER 102 Cb -0.06 -0.11 0.00 0.00 -0.44 0.00 0.00 62.40 61.79 1yic h SER 102 CO -0.04 0.69 0.00 -1.84 -0.53 0.00 0.00 176.83 175.11