#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1irw n GLU -4 N 0.00 0.00 -3.97 1.09 1.02 -1.26 -5.11 120.64 112.41 1irw n GLU -4 Ca 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.01 1irw n GLU -4 Cb 0.00 0.00 -0.14 0.00 -0.02 0.00 0.00 31.44 31.28 1irw n GLU -4 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 1irw s PHE -3 N 0.00 0.17 0.12 -0.32 5.36 -1.26 -5.05 117.98 117.00 1irw s PHE -3 Ca 0.00 -0.05 0.06 0.00 -0.96 0.00 0.00 56.93 55.98 1irw s PHE -3 Cb 0.00 -0.11 -0.04 0.00 -0.34 0.00 0.00 43.02 42.53 1irw s PHE -3 CO 0.00 -0.01 -0.15 0.15 -1.46 0.00 0.00 175.22 173.75 1irw s LYS -2 N -0.10 1.05 0.10 10.12 1.02 -1.26 -5.11 119.74 125.56 1irw s LYS -2 Ca 0.00 -1.25 -0.30 0.00 0.02 0.00 0.00 55.97 54.44 1irw s LYS -2 Cb -0.01 -0.98 -0.06 0.00 -0.52 0.00 0.00 37.83 36.26 1irw s LYS -2 CO -0.00 0.19 1.11 0.00 -0.92 0.00 0.00 175.35 175.73 1irw s ALA -1 N -2.05 3.34 0.00 5.17 0.00 -1.26 -4.80 121.76 122.16 1irw s ALA -1 Ca 0.09 0.77 0.00 0.00 0.00 0.00 0.00 51.96 52.82 1irw s ALA -1 Cb -0.05 -3.38 0.00 0.00 0.00 0.00 0.00 23.12 19.68 1irw s ALA -1 CO 0.03 -0.30 0.00 0.41 0.00 0.00 0.00 175.76 175.91 1irw n GLY 1 N 2.69 4.53 3.70 0.00 0.00 -1.25 -4.99 105.19 109.87 1irw n GLY 1 Ca 0.06 -2.07 -0.42 0.00 0.00 0.00 0.00 46.02 43.59 1irw n GLY 1 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1irw s SER 2 N -0.22 7.32 0.03 1.61 0.15 -1.26 -4.88 113.70 116.45 1irw s SER 2 Ca 0.00 1.61 -0.17 0.00 0.70 0.00 0.00 55.95 58.08 1irw s SER 2 Cb 0.00 -2.56 -0.24 0.00 -1.71 0.00 0.00 66.02 61.50 1irw s SER 2 CO 0.00 -0.33 1.12 0.00 1.20 0.00 0.00 173.24 175.23 1irw h ALA 3 N 6.92 0.07 -0.42 5.45 0.00 -1.92 -0.89 119.26 128.47 1irw h ALA 3 Ca -0.37 -0.65 0.09 0.00 0.00 0.00 0.00 54.91 53.98 1irw h ALA 3 Cb 1.19 0.06 -0.08 0.00 0.00 0.00 0.00 17.79 18.95 1irw h ALA 3 CO 0.79 0.51 -0.12 0.87 0.00 0.00 0.00 179.25 181.30 1irw h LYS 4 N 0.10 -0.02 -0.79 0.00 1.57 -1.92 0.44 116.57 115.96 1irw h LYS 4 Ca -0.11 0.00 -0.04 0.00 -1.87 0.00 0.00 60.65 58.63 1irw h LYS 4 Cb 1.54 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 33.82 1irw h LYS 4 CO 0.17 -0.01 0.34 -0.22 -0.57 0.00 0.00 179.45 179.15 1irw h LYS 5 N -0.02 1.16 0.35 3.15 1.63 -1.91 -1.79 116.57 119.14 1irw h LYS 5 Ca 0.20 -0.19 -0.02 0.00 -0.85 0.00 0.00 60.65 59.80 1irw h LYS 5 Cb 0.33 -0.20 0.00 0.00 -0.60 0.00 0.00 32.23 31.76 1irw h LYS 5 CO -0.45 0.92 -0.17 0.78 -3.45 0.00 0.00 179.45 177.08 1irw h GLY 6 N 1.16 -0.49 -0.06 5.01 0.00 0.57 -1.10 103.07 108.15 1irw h GLY 6 Ca 0.27 0.18 0.17 0.00 0.00 0.00 0.00 47.33 47.95 1irw h GLY 6 CO -0.03 -0.18 0.28 0.00 0.00 0.00 0.00 176.54 176.61 1irw h ALA 7 N 0.14 1.14 0.00 3.60 0.00 0.29 -0.42 119.26 124.02 1irw h ALA 7 Ca -0.05 0.15 -0.13 0.00 0.00 0.00 0.00 54.91 54.88 1irw h ALA 7 Cb 0.38 0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.32 1irw h ALA 7 CO 0.08 -0.30 -0.64 1.79 0.00 0.00 0.00 179.25 180.18 1irw h THR 8 N 0.36 1.19 -0.12 0.00 1.35 -1.01 -2.70 112.91 111.98 1irw h THR 8 Ca 0.46 -2.43 -0.04 0.00 -0.55 0.00 0.00 66.41 63.86 1irw h THR 8 Cb 0.80 2.42 -0.00 0.00 -1.73 0.00 0.00 68.15 69.64 1irw h THR 8 CO -0.49 0.63 -0.06 -0.07 -0.25 0.00 0.00 175.52 175.28 1irw h LEU 9 N 0.00 0.26 -0.00 3.87 4.07 0.16 -1.95 115.31 121.73 1irw h LEU 9 Ca -0.01 -0.42 0.03 0.00 0.08 0.00 0.00 57.88 57.57 1irw h LEU 9 Cb 1.37 -0.07 -0.05 0.00 1.08 0.00 0.00 40.66 42.98 1irw h LEU 9 CO 0.08 0.62 -0.34 0.15 -1.08 0.00 0.00 178.44 177.88 1irw h PHE 10 N -0.10 -0.94 -0.66 1.13 3.04 -1.18 0.90 116.94 119.14 1irw h PHE 10 Ca 0.03 0.03 0.08 0.00 3.98 0.00 0.00 57.97 62.09 1irw h PHE 10 Cb 0.53 0.41 -0.07 0.00 2.56 0.00 0.00 35.95 39.38 1irw h PHE 10 CO 0.07 -0.43 0.32 0.87 -2.02 0.00 0.00 178.31 177.12 1irw h LYS 11 N -0.49 0.54 0.00 1.11 1.57 -1.51 1.51 116.57 119.31 1irw h LYS 11 Ca 0.06 -0.03 -0.07 0.00 -1.87 0.00 0.00 60.65 58.74 1irw h LYS 11 Cb 0.58 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 32.76 1irw h LYS 11 CO -0.28 0.36 -0.34 1.79 -0.57 0.00 0.00 179.45 180.41 1irw h THR 12 N 0.56 0.66 0.00 -0.16 1.35 -0.18 -3.34 112.91 111.79 1irw h THR 12 Ca 0.32 -1.65 0.00 0.00 -0.55 0.00 0.00 66.41 64.53 1irw h THR 12 Cb 0.32 2.11 0.00 0.00 -1.73 0.00 0.00 68.15 68.86 1irw h THR 12 CO -0.25 0.33 -0.91 0.54 -0.25 0.00 0.00 175.52 174.98 1irw n ARG 13 N -3.29 0.96 -0.01 4.72 1.74 0.29 -4.92 116.66 116.16 1irw n ARG 13 Ca 0.01 0.00 0.03 0.00 -0.77 0.00 0.00 57.85 57.12 1irw n ARG 13 Cb 0.59 -0.95 -0.05 0.00 -1.02 0.00 0.00 32.46 31.02 1irw n ARG 13 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1irw h LEU 15 N 0.00 0.74 -0.99 0.00 5.85 -1.50 0.10 115.31 119.51 1irw h LEU 15 Ca -0.02 0.02 0.35 0.00 0.84 0.00 0.00 57.88 59.07 1irw h LEU 15 Cb 0.45 -0.13 -0.16 0.00 0.37 0.00 0.00 40.66 41.19 1irw h LEU 15 CO 0.00 0.47 0.50 -0.61 -0.34 0.00 0.00 178.44 178.47 1irw h GLN 16 N 0.87 0.16 0.00 1.25 4.15 -1.85 -2.58 115.11 117.12 1irw h GLN 16 Ca 0.35 -0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.76 1irw h GLN 16 Cb 0.18 -0.04 0.00 0.00 0.21 0.00 0.00 27.48 27.83 1irw h GLN 16 CO -0.18 0.10 0.00 0.00 -1.93 0.00 0.00 178.83 176.83 1irw s HIS 18 N -0.07 0.06 0.26 0.00 3.76 0.28 0.96 115.29 120.55 1irw s HIS 18 Ca 0.00 -0.24 0.09 0.00 -0.15 0.00 0.00 55.06 54.76 1irw s HIS 18 Cb 0.00 -0.05 -0.04 0.00 1.11 0.00 0.00 32.58 33.60 1irw s HIS 18 CO 0.00 -0.37 0.05 0.95 -0.85 0.00 0.00 174.74 174.52 1irw s THR 19 N -2.10 3.68 -0.01 1.30 -4.23 -1.26 -4.10 115.64 108.92 1irw s THR 19 Ca -0.09 -1.79 0.02 0.00 -1.18 0.00 0.00 61.69 58.65 1irw s THR 19 Cb -0.04 -2.98 -0.02 0.00 1.34 0.00 0.00 72.50 70.80 1irw s THR 19 CO -0.02 -0.37 0.02 1.33 -0.54 0.00 0.00 174.62 175.05 1irw n VAL 20 N -0.97 0.06 -1.78 2.29 0.24 -1.26 -0.83 118.33 116.08 1irw n VAL 20 Ca -0.07 -0.06 -0.38 0.00 -2.04 0.00 0.00 64.34 61.79 1irw n VAL 20 Cb 0.59 -0.34 0.04 0.00 -1.47 0.00 0.00 33.84 32.66 1irw n VAL 20 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 1irw s GLU 21 N -2.08 3.08 -0.24 7.34 8.01 -1.26 -3.20 118.70 130.36 1irw s GLU 21 Ca -0.01 2.21 -0.28 0.00 0.01 0.00 0.00 54.97 56.90 1irw s GLU 21 Cb 0.01 -2.21 -0.04 0.00 -4.31 0.00 0.00 34.13 27.57 1irw s GLU 21 CO 0.07 -1.23 2.08 0.21 0.01 0.00 0.00 175.26 176.41 1irw s LYS 22 N -2.96 3.23 0.00 1.61 2.47 -1.26 -0.20 119.74 122.63 1irw s LYS 22 Ca 0.73 1.88 0.00 0.00 -1.56 0.00 0.00 55.97 57.02 1irw s LYS 22 Cb -0.40 -4.31 0.00 0.00 -1.46 0.00 0.00 37.83 31.66 1irw s LYS 22 CO 0.47 -1.98 0.00 0.41 0.16 0.00 0.00 175.35 174.40 1irw n GLY 23 N 5.61 0.64 3.85 5.54 0.00 -1.26 -5.05 105.19 114.52 1irw n GLY 23 Ca 0.27 -0.60 -0.32 0.00 0.00 0.00 0.00 46.02 45.37 1irw n GLY 23 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1irw s GLY 24 N -2.54 2.31 0.40 -0.02 0.00 0.71 -5.06 107.32 103.12 1irw s GLY 24 Ca 0.00 -0.00 -0.20 0.00 0.00 0.00 0.00 44.72 44.52 1irw s GLY 24 CO 0.00 0.20 0.91 -4.14 0.00 0.00 0.00 173.10 170.06 1irw s PRO 25 N -3.00 4.22 0.48 2.90 0.02 -1.26 -4.75 135.00 133.61 1irw s PRO 25 Ca 0.53 1.05 -0.22 0.00 0.02 0.00 0.00 61.00 62.39 1irw s PRO 25 Cb -0.10 -2.29 -0.07 0.00 0.02 0.00 0.00 34.50 32.06 1irw s PRO 25 CO 0.18 0.03 1.13 -1.01 -0.33 0.00 0.00 177.00 177.01 1irw s HIS 26 N -2.09 2.85 0.00 6.54 3.76 -1.26 -4.32 115.29 120.77 1irw s HIS 26 Ca 0.59 1.55 0.00 0.00 -0.15 0.00 0.00 55.06 57.05 1irw s HIS 26 Cb -0.10 -3.31 0.00 0.00 1.11 0.00 0.00 32.58 30.28 1irw s HIS 26 CO 0.15 -1.41 0.00 1.63 -0.85 0.00 0.00 174.74 174.26 1irw n LYS 27 N -0.76 0.00 -0.05 1.40 5.02 -1.26 -4.91 118.16 117.61 1irw n LYS 27 Ca 0.09 0.00 -0.11 0.00 -2.02 0.00 0.00 58.31 56.27 1irw n LYS 27 Cb 0.49 0.00 -0.05 0.00 -0.02 0.00 0.00 35.03 35.46 1irw n LYS 27 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1irw h VAL 28 N 0.00 1.16 -1.80 -0.18 2.07 -1.85 -3.42 116.25 112.22 1irw h VAL 28 Ca 0.00 -0.47 -0.50 0.00 0.82 0.00 0.00 66.70 66.56 1irw h VAL 28 Cb 0.00 1.14 -0.04 0.00 -1.52 0.00 0.00 31.29 30.87 1irw h VAL 28 CO 0.00 0.15 -0.44 -0.83 0.02 0.00 0.00 177.57 176.47 1irw s GLY 29 N -2.69 1.84 0.82 2.17 0.00 0.27 -5.06 107.32 104.66 1irw s GLY 29 Ca -0.14 -1.69 -0.11 0.00 0.00 0.00 0.00 44.72 42.78 1irw s GLY 29 CO 0.70 -1.60 1.09 2.56 0.00 0.00 0.00 173.10 175.85 1irw s PRO 30 N -4.01 1.92 0.37 2.90 0.05 -1.26 -4.65 135.00 130.31 1irw s PRO 30 Ca 0.42 0.81 -0.27 0.00 0.05 0.00 0.00 61.00 62.01 1irw s PRO 30 Cb -0.05 -1.89 -0.09 0.00 0.05 0.00 0.00 34.50 32.52 1irw s PRO 30 CO 0.27 -1.78 1.25 1.21 0.05 0.00 0.00 177.00 178.00 1irw s ASN 31 N -3.66 6.59 0.00 6.66 3.84 -1.26 -4.35 114.94 122.76 1irw s ASN 31 Ca 0.61 2.55 0.21 0.00 0.21 0.00 0.00 52.86 56.44 1irw s ASN 31 Cb -0.16 -2.63 0.29 0.00 -0.55 0.00 0.00 41.25 38.20 1irw s ASN 31 CO 0.55 -0.65 1.27 0.18 -2.79 0.00 0.00 177.10 175.67 1irw n LEU 32 N 0.40 3.08 -4.66 3.21 4.77 -0.01 -4.94 117.00 118.84 1irw n LEU 32 Ca 0.02 -1.30 -0.54 0.00 -0.03 0.00 0.00 56.01 54.17 1irw n LEU 32 Cb 0.44 -0.13 -0.06 0.00 -2.33 0.00 0.00 43.42 41.33 1irw n LEU 32 CO 0.55 0.61 1.18 1.57 -1.33 0.00 0.00 177.39 179.97 1irw n HIS 33 N 1.27 1.90 -1.02 -1.77 -0.00 -1.19 -0.54 115.22 113.87 1irw n HIS 33 Ca 0.15 0.49 -0.01 0.00 0.46 0.00 0.00 57.72 58.82 1irw n HIS 33 Cb 0.55 -2.44 -0.00 0.00 -0.12 0.00 0.00 29.99 27.97 1irw n HIS 33 CO 0.00 0.00 0.00 0.41 0.46 0.00 0.00 176.34 177.21 1irw n GLY 34 N 3.53 0.48 0.26 1.57 0.00 0.75 -4.97 105.19 106.81 1irw n GLY 34 Ca 0.22 -0.35 0.02 0.00 0.00 0.00 0.00 46.02 45.91 1irw n GLY 34 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1irw h ILE 35 N 0.00 0.34 -2.77 -0.61 6.09 -1.02 -3.38 117.51 116.16 1irw h ILE 35 Ca -0.02 -0.01 -0.52 0.00 -1.37 0.00 0.00 64.86 62.94 1irw h ILE 35 Cb 0.11 0.29 0.05 0.00 0.47 0.00 0.00 36.82 37.74 1irw h ILE 35 CO 0.02 0.01 0.92 -0.36 -3.07 0.00 0.00 178.15 175.67 1irw s PHE 36 N -6.19 2.96 0.00 2.19 0.08 -1.26 -1.07 117.98 114.69 1irw s PHE 36 Ca -0.14 0.52 0.00 0.00 0.12 0.00 0.00 56.93 57.43 1irw s PHE 36 Cb 0.21 -3.98 0.00 0.00 -0.57 0.00 0.00 43.02 38.67 1irw s PHE 36 CO 0.75 -3.69 0.00 0.41 -0.10 0.00 0.00 175.22 172.58 1irw n GLY 37 N 3.83 2.61 3.86 4.36 0.00 0.13 -4.99 105.19 114.99 1irw n GLY 37 Ca 0.15 -0.32 -0.31 0.00 0.00 0.00 0.00 46.02 45.54 1irw n GLY 37 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1irw s ARG 38 N 0.00 3.81 0.30 1.61 3.52 -0.23 -4.76 118.95 123.19 1irw s ARG 38 Ca 0.00 0.80 -0.00 0.00 -0.13 0.00 0.00 55.73 56.40 1irw s ARG 38 Cb 0.00 -2.16 -0.04 0.00 -1.56 0.00 0.00 34.95 31.19 1irw s ARG 38 CO 0.00 -0.32 0.49 -1.01 -0.81 0.00 0.00 175.30 173.65 1irw s HIS 39 N -2.75 3.49 0.34 5.12 3.76 -1.23 0.54 115.29 124.56 1irw s HIS 39 Ca 0.56 0.35 -0.29 0.00 -0.15 0.00 0.00 55.06 55.53 1irw s HIS 39 Cb -0.10 -1.88 -0.11 0.00 1.11 0.00 0.00 32.58 31.60 1irw s HIS 39 CO 0.38 0.22 1.47 -1.54 -0.85 0.00 0.00 174.74 174.42 1irw s SER 40 N -3.72 6.47 -1.03 1.40 1.04 0.21 -4.01 113.70 114.06 1irw s SER 40 Ca 0.39 2.92 -0.11 0.00 0.48 0.00 0.00 55.95 59.64 1irw s SER 40 Cb -0.10 -2.65 -0.03 0.00 0.10 0.00 0.00 66.02 63.34 1irw s SER 40 CO 0.33 -0.80 0.82 0.61 0.98 0.00 0.00 173.24 175.18 1irw n GLY 41 N 1.02 -1.12 0.00 7.32 0.00 -1.26 -4.53 105.19 106.61 1irw n GLY 41 Ca 0.03 0.52 0.00 0.00 0.00 0.00 0.00 46.02 46.56 1irw n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1irw n GLN 42 N -3.37 0.38 -2.18 1.61 6.02 -1.26 -4.76 117.38 113.82 1irw n GLN 42 Ca -0.08 -0.52 -0.42 0.00 -0.01 0.00 0.00 57.00 55.96 1irw n GLN 42 Cb 0.59 -0.61 -0.03 0.00 1.02 0.00 0.00 30.24 31.21 1irw n GLN 42 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1irw s ALA 43 N -0.15 3.59 0.23 -1.58 0.00 -1.26 -4.96 121.76 117.63 1irw s ALA 43 Ca 0.00 0.97 -0.30 0.00 0.00 0.00 0.00 51.96 52.64 1irw s ALA 43 Cb 0.00 -3.59 -0.09 0.00 0.00 0.00 0.00 23.12 19.44 1irw s ALA 43 CO 0.00 -0.85 1.01 -1.83 0.00 0.00 0.00 175.76 174.09 1irw s GLU 44 N 2.08 4.74 0.00 0.00 -1.05 -1.26 -2.94 118.70 120.27 1irw s GLU 44 Ca 0.65 1.62 0.00 0.00 -0.15 0.00 0.00 54.97 57.08 1irw s GLU 44 Cb -0.34 -3.26 0.00 0.00 -0.44 0.00 0.00 34.13 30.09 1irw s GLU 44 CO 0.28 0.34 0.00 0.41 0.95 0.00 0.00 175.26 177.24 1irw n GLY 45 N 1.54 0.74 3.52 -3.83 0.00 -1.26 -5.05 105.19 100.85 1irw n GLY 45 Ca -0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 1irw n GLY 45 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1irw s TYR 46 N -2.26 2.86 -1.03 1.61 5.04 -1.15 -5.04 117.35 117.37 1irw s TYR 46 Ca 0.00 -0.14 -0.17 0.00 -2.44 0.00 0.00 57.07 54.32 1irw s TYR 46 Cb 0.00 -1.72 0.15 0.00 0.35 0.00 0.00 41.96 40.73 1irw s TYR 46 CO 0.00 0.19 1.23 0.45 -1.34 0.00 0.00 175.55 176.08 1irw s SER 47 N -0.54 6.80 0.34 4.32 0.15 -1.26 -4.92 113.70 118.59 1irw s SER 47 Ca 0.08 -2.42 -0.21 0.00 0.70 0.00 0.00 55.95 54.09 1irw s SER 47 Cb -0.12 -2.39 -0.10 0.00 -1.71 0.00 0.00 66.02 61.70 1irw s SER 47 CO 0.02 -0.93 0.87 -0.31 1.20 0.00 0.00 173.24 174.09 1irw s TYR 48 N 2.20 3.51 1.18 3.44 2.02 -1.26 -5.06 117.35 123.37 1irw s TYR 48 Ca 0.36 1.56 -0.14 0.00 -0.37 0.00 0.00 57.07 58.49 1irw s TYR 48 Cb -0.04 -2.78 0.28 0.00 -0.40 0.00 0.00 41.96 39.01 1irw s TYR 48 CO -0.06 0.11 0.90 0.25 -1.57 0.00 0.00 175.55 175.17 1irw n THR 49 N 0.04 0.00 -0.09 -0.71 -2.24 -1.26 -4.91 114.28 105.11 1irw n THR 49 Ca 0.03 -0.45 -0.14 0.00 -2.27 0.00 0.00 64.05 61.22 1irw n THR 49 Cb 0.52 -0.95 -0.04 0.00 -2.10 0.00 0.00 70.33 67.76 1irw n THR 49 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1irw h ASP 50 N -2.66 0.96 -0.89 3.42 3.45 -1.97 -3.25 116.42 115.48 1irw h ASP 50 Ca -0.61 -0.51 0.17 0.00 0.43 0.00 0.00 57.03 56.50 1irw h ASP 50 Cb 1.34 -0.27 -0.17 0.00 -0.56 0.00 0.00 39.33 39.67 1irw h ASP 50 CO 0.48 1.29 -0.25 0.00 -1.57 0.00 0.00 179.24 179.19 1irw h ALA 51 N 0.70 0.50 0.43 3.45 0.00 -1.86 -2.24 119.26 120.23 1irw h ALA 51 Ca 0.03 0.33 -0.02 0.00 0.00 0.00 0.00 54.91 55.25 1irw h ALA 51 Cb 1.09 0.73 0.00 0.00 0.00 0.00 0.00 17.79 19.62 1irw h ALA 51 CO 0.11 -0.44 -0.21 0.00 0.00 0.00 0.00 179.25 178.72 1irw h ALA 52 N 1.78 -0.58 -0.63 0.00 0.00 -1.89 -1.95 119.26 115.99 1irw h ALA 52 Ca 0.41 -0.18 0.10 0.00 0.00 0.00 0.00 54.91 55.24 1irw h ALA 52 Cb 0.64 0.22 -0.08 0.00 0.00 0.00 0.00 17.79 18.58 1irw h ALA 52 CO -0.92 -0.72 0.23 0.82 0.00 0.00 0.00 179.25 178.66 1irw h ILE 53 N -0.79 0.75 -0.43 0.00 2.04 -1.56 -1.53 117.51 116.00 1irw h ILE 53 Ca -0.06 -0.14 -0.07 0.00 1.00 0.00 0.00 64.86 65.59 1irw h ILE 53 Cb 0.54 0.31 -0.02 0.00 -0.74 0.00 0.00 36.82 36.91 1irw h ILE 53 CO 0.10 0.07 -0.04 0.11 0.00 0.00 0.00 178.15 178.39 1irw h LYS 54 N 0.41 0.72 0.40 2.37 6.56 -1.46 -3.16 116.57 122.40 1irw h LYS 54 Ca 0.32 -0.20 -0.02 0.00 -1.06 0.00 0.00 60.65 59.69 1irw h LYS 54 Cb 0.41 -0.08 0.00 0.00 -0.57 0.00 0.00 32.23 31.99 1irw h LYS 54 CO -0.32 0.76 -0.19 -0.22 -2.06 0.00 0.00 179.45 177.41 1irw h LYS 55 N 0.66 -0.52 -5.56 3.15 1.63 -0.48 -3.48 116.57 111.98 1irw h LYS 55 Ca 0.13 0.04 -0.16 0.00 -0.85 0.00 0.00 60.65 59.81 1irw h LYS 55 Cb 0.48 0.12 0.08 0.00 -0.60 0.00 0.00 32.23 32.30 1irw h LYS 55 CO 0.02 -0.26 -0.45 -1.71 -3.45 0.00 0.00 179.45 173.60 1irw n ASN 56 N -5.26 -7.01 -4.84 4.20 4.05 -0.89 -4.98 115.26 100.54 1irw n ASN 56 Ca -0.11 -0.43 -0.37 0.00 0.45 0.00 0.00 54.58 54.12 1irw n ASN 56 Cb 0.27 -4.89 -0.06 0.00 1.23 0.00 0.00 39.78 36.33 1irw n ASN 56 CO 0.00 0.00 0.00 -0.69 -3.05 0.00 0.00 177.26 173.52 1irw s VAL 57 N -3.18 4.91 -0.45 3.44 1.01 -1.26 -4.78 120.40 120.08 1irw s VAL 57 Ca 0.20 0.87 -0.16 0.00 0.00 0.00 0.00 61.98 62.89 1irw s VAL 57 Cb -0.04 -3.75 0.05 0.00 0.00 0.00 0.00 36.38 32.64 1irw s VAL 57 CO 0.77 0.41 0.42 -0.22 0.00 0.00 0.00 175.10 176.48 1irw s LEU 58 N -1.51 5.22 -0.59 3.92 1.98 -1.26 0.67 118.68 127.11 1irw s LEU 58 Ca 0.31 -1.01 -0.28 0.00 -2.89 0.00 0.00 54.13 50.27 1irw s LEU 58 Cb -0.16 -2.27 0.01 0.00 0.66 0.00 0.00 46.19 44.43 1irw s LEU 58 CO 0.17 -0.63 1.46 0.26 -1.89 0.00 0.00 176.35 175.72 1irw s TRP 59 N 1.93 2.20 0.32 5.38 0.52 0.19 -4.83 118.94 124.65 1irw s TRP 59 Ca 0.08 0.43 0.06 0.00 0.02 0.00 0.00 56.10 56.69 1irw s TRP 59 Cb -0.21 -4.39 -0.06 0.00 -1.15 0.00 0.00 33.47 27.66 1irw s TRP 59 CO 0.10 -2.05 -0.00 0.16 0.02 0.00 0.00 176.95 175.18 1irw s ASP 60 N 4.81 2.82 0.34 2.95 1.47 -1.26 0.19 116.67 127.98 1irw s ASP 60 Ca 0.52 -1.29 0.04 0.00 1.18 0.00 0.00 52.55 52.99 1irw s ASP 60 Cb -0.11 -0.18 0.60 0.00 -0.34 0.00 0.00 42.92 42.89 1irw s ASP 60 CO 0.23 -0.46 1.89 1.05 0.68 0.00 0.00 175.17 178.56 1irw h GLU 61 N 2.12 0.58 -0.03 2.11 4.11 -1.99 -2.24 114.58 119.25 1irw h GLU 61 Ca -0.41 -0.11 -0.01 0.00 0.07 0.00 0.00 59.36 58.90 1irw h GLU 61 Cb 1.24 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 30.40 1irw h GLU 61 CO 0.71 0.56 -0.01 -0.91 0.07 0.00 0.00 179.01 179.43 1irw h ASN 62 N 0.57 0.06 -0.47 3.06 2.35 -1.96 -2.78 115.58 116.40 1irw h ASN 62 Ca 0.13 -0.41 -0.02 0.00 -0.55 0.00 0.00 56.30 55.44 1irw h ASN 62 Cb 0.27 -0.02 -0.02 0.00 0.05 0.00 0.00 38.32 38.60 1irw h ASN 62 CO 0.00 0.46 0.21 0.78 -1.65 0.00 0.00 177.43 177.24 1irw h ASN 63 N -0.34 0.62 -0.99 5.81 2.35 -1.85 -2.87 115.58 118.31 1irw h ASN 63 Ca 0.01 -0.14 0.06 0.00 -0.55 0.00 0.00 56.30 55.68 1irw h ASN 63 Cb 0.44 -0.16 -0.07 0.00 0.05 0.00 0.00 38.32 38.58 1irw h ASN 63 CO 0.00 0.59 0.64 -0.03 -1.65 0.00 0.00 177.43 176.98 1irw h MET 64 N 0.61 1.13 -0.25 0.81 4.05 -1.48 0.35 114.93 120.15 1irw h MET 64 Ca 0.16 -0.07 -0.16 0.00 -0.28 0.00 0.00 59.70 59.36 1irw h MET 64 Cb 0.14 -0.25 0.00 0.00 -0.80 0.00 0.00 31.60 30.69 1irw h MET 64 CO -0.02 0.75 -0.45 1.03 0.23 0.00 0.00 176.91 178.45 1irw h SER 65 N 1.16 0.83 -0.29 1.39 0.87 -1.35 -0.02 113.55 116.15 1irw h SER 65 Ca 0.42 -0.53 -0.08 0.00 -1.23 0.00 0.00 61.79 60.37 1irw h SER 65 Cb 0.15 -0.24 -0.01 0.00 -0.44 0.00 0.00 62.40 61.87 1irw h SER 65 CO -0.17 1.21 -0.12 -0.33 -0.53 0.00 0.00 176.83 176.88 1irw h GLU 66 N 0.48 0.59 -0.41 2.24 3.07 -1.24 -2.19 114.58 117.12 1irw h GLU 66 Ca 0.01 -0.25 0.04 0.00 -0.50 0.00 0.00 59.36 58.66 1irw h GLU 66 Cb 1.05 -0.02 -0.04 0.00 -0.84 0.00 0.00 28.75 28.90 1irw h GLU 66 CO 0.10 0.82 0.20 -0.92 -1.40 0.00 0.00 179.01 177.81 1irw h TYR 67 N 0.34 0.36 0.00 4.33 -0.00 -0.31 -2.45 116.97 119.24 1irw h TYR 67 Ca 0.07 0.02 -0.00 0.00 -0.00 0.00 0.00 58.73 58.81 1irw h TYR 67 Cb 0.64 -0.10 -0.00 0.00 -0.00 0.00 0.00 36.73 37.26 1irw h TYR 67 CO 0.06 0.18 -0.01 -0.07 -0.00 0.00 0.00 178.16 178.31 1irw h LEU 68 N 0.40 0.00 -0.77 2.82 3.38 -0.81 -0.56 115.31 119.76 1irw h LEU 68 Ca 0.18 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 58.04 1irw h LEU 68 Cb 0.10 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 1irw h LEU 68 CO -0.14 0.01 -0.28 0.74 0.09 0.00 0.00 178.44 178.87 1irw h THR 69 N 0.00 1.28 -0.61 0.22 2.02 -0.90 -0.66 112.91 114.25 1irw h THR 69 Ca -0.00 -1.37 0.02 0.00 0.77 0.00 0.00 66.41 65.83 1irw h THR 69 Cb 0.02 1.34 -0.18 0.00 -1.74 0.00 0.00 68.15 67.60 1irw h THR 69 CO 0.00 0.44 -0.29 0.21 0.37 0.00 0.00 175.52 176.26 1irw s ASN 70 N -6.80 -0.94 0.00 4.18 3.84 -0.62 -3.82 114.94 110.79 1irw s ASN 70 Ca -0.08 -0.56 0.00 0.00 0.21 0.00 0.00 52.86 52.43 1irw s ASN 70 Cb 0.13 1.20 0.00 0.00 -0.55 0.00 0.00 41.25 42.03 1irw s ASN 70 CO 0.82 -0.09 0.00 -2.65 -2.79 0.00 0.00 177.10 172.38 1irw n PRO 71 N 3.89 0.00 0.00 0.43 -0.02 -0.32 -1.95 135.00 137.03 1irw n PRO 71 Ca 0.09 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.57 1irw n PRO 71 Cb 0.60 -0.88 0.00 0.00 -0.02 0.00 0.00 33.50 33.20 1irw n PRO 71 CO 0.00 0.00 0.00 1.17 1.98 0.00 0.00 175.50 178.65 1irw n LYS 73 N -0.05 0.00 -0.22 -0.52 3.00 -1.26 -0.36 118.16 118.75 1irw n LYS 73 Ca 0.00 0.00 -0.08 0.00 -0.00 0.00 0.00 58.31 58.23 1irw n LYS 73 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 35.03 35.06 1irw n LYS 73 CO 0.00 0.00 0.00 -0.92 0.00 0.00 0.00 177.40 176.48 1irw h TYR 74 N 0.00 1.08 -2.34 5.64 3.20 -1.73 -3.37 116.97 119.44 1irw h TYR 74 Ca 0.00 -0.15 -0.59 0.00 3.14 0.00 0.00 58.73 61.13 1irw h TYR 74 Cb 0.00 -0.30 -0.38 0.00 1.54 0.00 0.00 36.73 37.59 1irw h TYR 74 CO 0.00 0.92 -0.98 -0.89 -1.64 0.00 0.00 178.16 175.57 1irw n ILE 75 N -4.29 -1.11 -1.72 1.81 5.41 0.51 -5.09 119.36 114.88 1irw n ILE 75 Ca 0.03 -3.51 -0.43 0.00 1.00 0.00 0.00 62.75 59.84 1irw n ILE 75 Cb 0.28 -1.69 -0.02 0.00 -0.71 0.00 0.00 39.64 37.49 1irw n ILE 75 CO 0.00 0.00 0.00 -2.65 0.00 0.00 0.00 176.55 173.90 1irw n PRO 76 N 2.68 2.56 0.00 0.38 -0.02 -1.26 -0.84 135.00 138.50 1irw n PRO 76 Ca 0.29 0.92 0.00 0.00 -2.02 0.00 0.00 63.50 62.69 1irw n PRO 76 Cb 0.48 -2.70 0.00 0.00 -0.02 0.00 0.00 33.50 31.27 1irw n PRO 76 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1irw n GLY 77 N 2.80 0.19 3.72 -1.23 0.00 -1.26 -4.79 105.19 104.62 1irw n GLY 77 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 1irw n GLY 77 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1irw n THR 78 N -1.92 2.40 0.82 2.61 5.66 -0.02 -4.78 114.28 119.04 1irw n THR 78 Ca 0.00 -0.50 0.05 0.00 -3.05 0.00 0.00 64.05 60.55 1irw n THR 78 Cb 0.00 -1.66 0.15 0.00 -1.55 0.00 0.00 70.33 67.27 1irw n THR 78 CO 0.00 0.00 0.00 2.29 -3.05 0.00 0.00 175.07 174.31 1irw n LYS 79 N 0.17 1.92 -2.27 1.09 2.85 -1.26 -4.81 118.16 115.85 1irw n LYS 79 Ca 0.05 -1.25 -0.43 0.00 -1.05 0.00 0.00 58.31 55.64 1irw n LYS 79 Cb 0.39 -1.34 -0.02 0.00 -0.65 0.00 0.00 35.03 33.40 1irw n LYS 79 CO 0.00 0.00 0.00 1.41 -0.05 0.00 0.00 177.40 178.76 1irw s MET 80 N -1.58 3.75 -1.12 -1.58 1.75 -1.26 -4.93 119.30 114.33 1irw s MET 80 Ca 0.23 1.32 -0.05 0.00 -1.25 0.00 0.00 55.69 55.94 1irw s MET 80 Cb 0.13 -3.99 0.28 0.00 2.84 0.00 0.00 34.83 34.09 1irw s MET 80 CO 0.14 -1.34 1.58 0.00 -0.65 0.00 0.00 175.02 174.75 1irw n ALA 81 N 8.38 5.28 -3.56 4.11 0.00 -1.26 -4.95 120.51 128.52 1irw n ALA 81 Ca 0.17 -4.71 -0.26 0.00 0.00 0.00 0.00 53.44 48.64 1irw n ALA 81 Cb 0.46 -2.46 -0.17 0.00 0.00 0.00 0.00 19.45 17.29 1irw n ALA 81 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.50 177.62 1irw s PHE 82 N -2.31 1.58 0.05 0.00 2.19 -1.26 -5.06 117.98 113.17 1irw s PHE 82 Ca 0.33 -0.65 -0.30 0.00 0.33 0.00 0.00 56.93 56.64 1irw s PHE 82 Cb 0.06 -1.17 -0.18 0.00 -1.31 0.00 0.00 43.02 40.42 1irw s PHE 82 CO 0.08 -0.35 1.46 0.78 1.83 0.00 0.00 175.22 179.02 1irw h GLY 83 N 7.22 -0.84 0.00 13.12 0.00 -1.95 -3.41 103.07 117.21 1irw h GLY 83 Ca -0.30 0.31 0.00 0.00 0.00 0.00 0.00 47.33 47.34 1irw h GLY 83 CO 0.47 -0.31 0.00 0.61 0.00 0.00 0.00 176.54 177.31 1irw n GLY 84 N -1.09 -0.41 2.79 4.60 0.00 -1.26 -4.38 105.19 105.44 1irw n GLY 84 Ca -0.12 -1.53 -0.30 0.00 0.00 0.00 0.00 46.02 44.07 1irw n GLY 84 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1irw s LEU 85 N 0.00 2.80 0.36 0.99 1.43 -0.26 -4.98 118.68 119.03 1irw s LEU 85 Ca 0.00 -1.81 0.14 0.00 -1.03 0.00 0.00 54.13 51.43 1irw s LEU 85 Cb 0.00 -1.04 0.70 0.00 0.03 0.00 0.00 46.19 45.88 1irw s LEU 85 CO 0.00 -0.40 1.80 0.11 0.23 0.00 0.00 176.35 178.09 1irw h LYS 86 N 7.91 0.00 -5.69 1.70 1.57 -1.87 -3.37 116.57 116.82 1irw h LYS 86 Ca -0.11 0.00 -0.60 0.00 -1.87 0.00 0.00 60.65 58.07 1irw h LYS 86 Cb 1.01 0.00 -0.10 0.00 0.08 0.00 0.00 32.23 33.22 1irw h LYS 86 CO 0.48 0.40 0.35 0.15 -0.57 0.00 0.00 179.45 180.27 1irw s LYS 87 N -4.04 4.13 0.39 3.15 1.02 -1.26 -4.91 119.74 118.23 1irw s LYS 87 Ca -0.02 0.76 0.09 0.00 0.02 0.00 0.00 55.97 56.82 1irw s LYS 87 Cb 0.14 -3.66 0.87 0.00 -0.52 0.00 0.00 37.83 34.66 1irw s LYS 87 CO 0.72 -0.50 1.97 1.49 -0.92 0.00 0.00 175.35 178.11 1irw h GLU 88 N 7.81 0.58 -0.37 1.68 4.81 -1.99 0.14 114.58 127.23 1irw h GLU 88 Ca -0.24 -0.03 -0.09 0.00 -0.13 0.00 0.00 59.36 58.86 1irw h GLU 88 Cb 1.10 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 30.34 1irw h GLU 88 CO 0.84 0.38 -0.15 1.57 -0.73 0.00 0.00 179.01 180.92 1irw h LYS 89 N 0.60 0.67 0.02 1.92 2.10 -1.97 0.22 116.57 120.13 1irw h LYS 89 Ca 0.30 -0.23 -0.26 0.00 -2.00 0.00 0.00 60.65 58.46 1irw h LYS 89 Cb 0.38 -0.05 0.01 0.00 -0.90 0.00 0.00 32.23 31.67 1irw h LYS 89 CO -0.09 0.79 -1.04 -0.44 -2.00 0.00 0.00 179.45 176.66 1irw h ASP 90 N 0.61 0.73 -0.68 7.07 5.19 -1.54 -3.03 116.42 124.76 1irw h ASP 90 Ca 0.10 -0.60 -0.01 0.00 -0.62 0.00 0.00 57.03 55.89 1irw h ASP 90 Cb 0.60 -0.22 -0.03 0.00 0.18 0.00 0.00 39.33 39.85 1irw h ASP 90 CO 0.04 1.41 0.37 0.03 -3.12 0.00 0.00 179.24 177.97 1irw h ARG 91 N 0.29 0.95 -0.63 3.56 3.08 -0.42 -1.87 114.38 119.34 1irw h ARG 91 Ca -0.12 -0.11 0.03 0.00 0.07 0.00 0.00 59.98 59.85 1irw h ARG 91 Cb 1.69 -0.18 -0.04 0.00 0.08 0.00 0.00 29.97 31.52 1irw h ARG 91 CO 0.19 0.72 0.39 -0.91 -1.07 0.00 0.00 179.97 179.29 1irw h ASN 92 N 0.93 0.63 -0.44 7.04 2.35 -0.62 0.01 115.58 125.49 1irw h ASN 92 Ca 0.24 0.00 0.03 0.00 -0.55 0.00 0.00 56.30 56.01 1irw h ASN 92 Cb 0.05 -0.13 -0.03 0.00 0.05 0.00 0.00 38.32 38.25 1irw h ASN 92 CO -0.04 0.44 0.25 0.44 -1.65 0.00 0.00 177.43 176.87 1irw h ASP 93 N 0.76 0.39 0.09 5.81 3.32 -1.37 -2.76 116.42 122.66 1irw h ASP 93 Ca 0.25 0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.31 1irw h ASP 93 Cb 0.02 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 39.50 1irw h ASP 93 CO -0.10 0.28 -0.04 0.25 -1.72 0.00 0.00 179.24 177.90 1irw h LEU 94 N 0.50 -0.10 -1.95 1.55 5.85 -0.39 -0.58 115.31 120.20 1irw h LEU 94 Ca 0.18 -0.12 0.08 0.00 0.84 0.00 0.00 57.88 58.86 1irw h LEU 94 Cb 0.04 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.08 1irw h LEU 94 CO -0.10 0.06 0.23 0.40 -0.34 0.00 0.00 178.44 178.69 1irw h ILE 95 N -0.25 0.87 0.55 4.05 2.04 -1.08 0.78 117.51 124.47 1irw h ILE 95 Ca -0.01 -0.02 -0.03 0.00 1.00 0.00 0.00 64.86 65.80 1irw h ILE 95 Cb 0.21 0.80 0.01 0.00 -0.74 0.00 0.00 36.82 37.10 1irw h ILE 95 CO 0.02 0.01 -0.27 0.74 0.00 0.00 0.00 178.15 178.65 1irw h THR 96 N 0.06 0.36 -0.44 -0.27 2.02 -1.15 1.16 112.91 114.65 1irw h THR 96 Ca 0.15 -0.31 0.07 0.00 0.77 0.00 0.00 66.41 67.09 1irw h THR 96 Cb 0.52 0.47 -0.06 0.00 -1.74 0.00 0.00 68.15 67.34 1irw h THR 96 CO -0.01 0.04 0.11 0.22 0.37 0.00 0.00 175.52 176.25 1irw h TYR 97 N -0.96 0.19 0.46 3.16 3.20 0.22 -1.03 116.97 122.21 1irw h TYR 97 Ca -0.08 0.03 -0.02 0.00 3.14 0.00 0.00 58.73 61.80 1irw h TYR 97 Cb 0.64 -0.02 0.00 0.00 1.54 0.00 0.00 36.73 38.89 1irw h TYR 97 CO -0.00 0.04 -0.23 -0.07 -1.64 0.00 0.00 178.16 176.26 1irw h LEU 98 N 0.26 -0.56 -0.86 2.82 3.38 0.10 1.18 115.31 121.63 1irw h LEU 98 Ca 0.22 0.02 0.21 0.00 0.09 0.00 0.00 57.88 58.42 1irw h LEU 98 Cb 0.25 0.15 -0.15 0.00 0.09 0.00 0.00 40.66 41.00 1irw h LEU 98 CO -0.26 -0.39 0.01 0.50 0.09 0.00 0.00 178.44 178.39 1irw h LYS 99 N -0.64 0.07 0.21 1.13 3.11 0.16 -1.46 116.57 119.16 1irw h LYS 99 Ca -0.06 -0.00 -0.01 0.00 -2.81 0.00 0.00 60.65 57.76 1irw h LYS 99 Cb 0.49 -0.02 0.00 0.00 -1.00 0.00 0.00 32.23 31.71 1irw h LYS 99 CO 0.10 0.05 -0.10 0.87 -2.81 0.00 0.00 179.45 177.55 1irw h LYS 100 N 0.07 -0.27 0.00 1.90 1.79 -0.84 -3.35 116.57 115.87 1irw h LYS 100 Ca 0.49 0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.98 1irw h LYS 100 Cb 0.92 0.06 0.00 0.00 -1.58 0.00 0.00 32.23 31.63 1irw h LYS 100 CO -0.78 0.12 -0.10 0.00 -1.08 0.00 0.00 179.45 177.62 1irw n ALA 101 N -2.53 2.39 -0.65 3.86 0.00 0.40 -3.45 120.51 120.54 1irw n ALA 101 Ca -0.08 -0.06 0.09 0.00 0.00 0.00 0.00 53.44 53.39 1irw n ALA 101 Cb 0.26 -1.42 0.35 0.00 0.00 0.00 0.00 19.45 18.64 1irw n ALA 101 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1irw n THR 102 N -2.22 1.89 1.38 0.00 -2.24 -0.63 -4.68 114.28 107.79 1irw n THR 102 Ca 0.05 -1.25 0.14 0.00 -2.27 0.00 0.00 64.05 60.72 1irw n THR 102 Cb 0.43 0.10 0.43 0.00 -2.10 0.00 0.00 70.33 69.18 1irw n THR 102 CO 0.00 0.00 0.00 1.21 -0.57 0.00 0.00 175.07 175.71