#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3nbt s ASP 2 N 0.00 6.32 0.33 1.61 -1.08 -1.26 -4.94 116.67 117.65 3nbt s ASP 2 Ca 0.00 -0.43 0.04 0.00 -0.52 0.00 0.00 52.55 51.65 3nbt s ASP 2 Cb 0.00 -2.34 0.67 0.00 -1.46 0.00 0.00 42.92 39.79 3nbt s ASP 2 CO 0.00 -0.88 1.90 0.58 0.52 0.00 0.00 175.17 177.29 3nbt h VAL 3 N 5.91 0.97 -0.02 1.11 2.07 -2.05 -0.11 116.25 124.12 3nbt h VAL 3 Ca -0.26 -0.29 -0.00 0.00 0.82 0.00 0.00 66.70 66.96 3nbt h VAL 3 Cb 1.09 0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 30.90 3nbt h VAL 3 CO 0.94 0.16 0.00 -0.08 0.02 0.00 0.00 177.57 178.61 3nbt h GLU 4 N 0.86 0.04 -0.26 1.57 4.57 -2.00 -1.12 114.58 118.24 3nbt h GLU 4 Ca 0.40 -0.01 -0.01 0.00 -1.18 0.00 0.00 59.36 58.56 3nbt h GLU 4 Cb 0.40 -0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.97 3nbt h GLU 4 CO -0.16 0.30 0.13 0.87 -1.18 0.00 0.00 179.01 178.97 3nbt h LYS 5 N -0.23 0.36 -0.85 1.92 1.79 -1.92 -2.38 116.57 115.27 3nbt h LYS 5 Ca 0.01 -0.05 0.13 0.00 -2.18 0.00 0.00 60.65 58.56 3nbt h LYS 5 Cb 0.28 -0.07 -0.06 0.00 -1.58 0.00 0.00 32.23 30.80 3nbt h LYS 5 CO 0.00 0.34 0.55 0.78 -1.08 0.00 0.00 179.45 180.04 3nbt h GLY 6 N 0.29 1.09 0.93 3.86 0.00 -0.93 -1.19 103.07 107.12 3nbt h GLY 6 Ca 0.09 -0.28 -0.01 0.00 0.00 0.00 0.00 47.33 47.13 3nbt h GLY 6 CO -0.01 0.11 0.12 1.70 0.00 0.00 0.00 176.54 178.46 3nbt h LYS 7 N 0.66 0.36 -0.81 4.80 3.64 -0.68 -0.43 116.57 124.10 3nbt h LYS 7 Ca 0.41 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.73 3nbt h LYS 7 Cb 0.66 -0.06 -0.04 0.00 -0.41 0.00 0.00 32.23 32.38 3nbt h LYS 7 CO -0.18 0.35 0.46 0.87 -2.27 0.00 0.00 179.45 178.69 3nbt h LYS 8 N 0.27 1.12 -0.06 1.90 1.57 -1.05 -1.15 116.57 119.18 3nbt h LYS 8 Ca 0.09 -0.12 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 3nbt h LYS 8 Cb 0.11 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.19 3nbt h LYS 8 CO -0.01 0.82 0.02 0.82 -0.57 0.00 0.00 179.45 180.53 3nbt h ILE 9 N 1.12 0.99 0.08 1.86 2.04 -0.94 -2.55 117.51 120.10 3nbt h ILE 9 Ca 0.29 -0.02 0.02 0.00 1.00 0.00 0.00 64.86 66.15 3nbt h ILE 9 Cb 0.01 0.93 -0.04 0.00 -0.74 0.00 0.00 36.82 36.98 3nbt h ILE 9 CO -0.05 0.01 -0.27 0.15 0.00 0.00 0.00 178.15 177.99 3nbt h PHE 10 N 0.06 -0.72 -0.94 1.37 3.57 -0.54 -0.60 116.94 119.12 3nbt h PHE 10 Ca 0.03 0.02 0.11 0.00 3.53 0.00 0.00 57.97 61.66 3nbt h PHE 10 Cb 0.01 0.31 -0.07 0.00 2.79 0.00 0.00 35.95 38.99 3nbt h PHE 10 CO -0.09 -0.37 0.60 -0.39 -2.23 0.00 0.00 178.31 175.83 3nbt h VAL 11 N -0.46 0.93 0.00 1.41 -1.51 -1.13 0.48 116.25 115.97 3nbt h VAL 11 Ca 0.04 -0.31 0.00 0.00 -1.23 0.00 0.00 66.70 65.20 3nbt h VAL 11 Cb 0.50 -0.06 0.00 0.00 -2.13 0.00 0.00 31.29 29.61 3nbt h VAL 11 CO -0.18 0.16 -0.55 -0.61 -1.23 0.00 0.00 177.57 175.16 3nbt h GLN 12 N 0.90 0.00 0.00 5.19 4.15 -1.12 -3.35 115.11 120.88 3nbt h GLN 12 Ca 0.46 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.88 3nbt h GLN 12 Cb 0.50 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.19 3nbt h GLN 12 CO -0.22 0.00 -0.27 1.63 -1.93 0.00 0.00 178.83 178.04 3nbt n LYS 13 N -2.75 3.84 0.00 1.69 5.02 -0.26 -4.89 118.16 120.80 3nbt n LYS 13 Ca 0.02 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.31 3nbt n LYS 13 Cb 0.53 -0.55 0.00 0.00 -0.02 0.00 0.00 35.03 34.98 3nbt n LYS 13 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3nbt h ALA 15 N 0.00 1.67 -0.20 0.00 0.00 -0.99 0.16 119.26 119.91 3nbt h ALA 15 Ca 0.00 0.25 0.06 0.00 0.00 0.00 0.00 54.91 55.21 3nbt h ALA 15 Cb 0.81 0.33 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 3nbt h ALA 15 CO 0.00 -0.64 0.24 -0.56 0.00 0.00 0.00 179.25 178.29 3nbt h GLN 16 N 0.15 0.00 0.00 0.00 -0.00 -1.85 -3.01 115.11 110.40 3nbt h GLN 16 Ca 0.69 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.34 3nbt h GLN 16 Cb 1.58 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 29.06 3nbt h GLN 16 CO -0.72 0.00 -0.18 0.00 -0.00 0.00 0.00 178.83 177.93 3nbt s HIS 18 N -1.15 0.91 0.29 0.00 3.76 -0.17 -1.20 115.29 117.73 3nbt s HIS 18 Ca 0.00 -0.34 0.10 0.00 -0.15 0.00 0.00 55.06 54.67 3nbt s HIS 18 Cb 0.00 -0.55 -0.05 0.00 1.11 0.00 0.00 32.58 33.10 3nbt s HIS 18 CO 0.00 -0.01 -0.03 0.95 -0.85 0.00 0.00 174.74 174.80 3nbt s THR 19 N -0.85 3.04 0.00 1.30 -4.23 -1.26 -4.30 115.64 109.35 3nbt s THR 19 Ca -0.02 -2.02 0.00 0.00 -1.18 0.00 0.00 61.69 58.48 3nbt s THR 19 Cb -0.07 -2.73 0.00 0.00 1.34 0.00 0.00 72.50 71.04 3nbt s THR 19 CO 0.01 -0.33 0.00 1.33 -0.54 0.00 0.00 174.62 175.09 3nbt n VAL 20 N -0.87 0.00 -1.83 2.29 0.24 -1.26 -0.63 118.33 116.28 3nbt n VAL 20 Ca -0.05 0.00 -0.37 0.00 -2.04 0.00 0.00 64.34 61.87 3nbt n VAL 20 Cb 0.60 -0.17 0.05 0.00 -1.47 0.00 0.00 33.84 32.84 3nbt n VAL 20 CO 0.00 0.00 0.00 -1.83 -2.14 0.00 0.00 176.83 172.86 3nbt s GLU 21 N -1.35 2.94 0.16 7.34 1.03 -1.26 -3.27 118.70 124.28 3nbt s GLU 21 Ca 0.00 2.09 -0.31 0.00 0.03 0.00 0.00 54.97 56.78 3nbt s GLU 21 Cb 0.00 -2.07 -0.11 0.00 -0.80 0.00 0.00 34.13 31.15 3nbt s GLU 21 CO 0.00 -1.30 1.77 0.21 -1.33 0.00 0.00 175.26 174.61 3nbt s LYS 22 N -3.12 4.13 0.00 -4.83 2.20 -1.26 0.12 119.74 116.98 3nbt s LYS 22 Ca 0.76 2.59 0.00 0.00 -0.36 0.00 0.00 55.97 58.96 3nbt s LYS 22 Cb -0.37 -3.35 0.00 0.00 -1.51 0.00 0.00 37.83 32.59 3nbt s LYS 22 CO 0.42 -0.79 0.00 0.41 -0.36 0.00 0.00 175.35 175.03 3nbt n GLY 23 N 4.11 1.59 3.58 5.54 0.00 -1.26 -5.01 105.19 113.73 3nbt n GLY 23 Ca 0.17 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.75 3nbt n GLY 23 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3nbt n GLY 24 N -2.00 -0.39 3.83 -0.02 0.00 0.12 -4.92 105.19 101.80 3nbt n GLY 24 Ca 0.00 0.27 -0.32 0.00 0.00 0.00 0.00 46.02 45.98 3nbt n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3nbt s LYS 25 N -1.62 3.31 0.34 1.61 -0.14 -1.26 -4.77 119.74 117.21 3nbt s LYS 25 Ca 0.60 0.99 -0.24 0.00 -1.36 0.00 0.00 55.97 55.95 3nbt s LYS 25 Cb -0.67 -2.04 -0.10 0.00 -1.68 0.00 0.00 37.83 33.34 3nbt s LYS 25 CO 0.59 -0.80 0.92 -1.01 -0.76 0.00 0.00 175.35 174.29 3nbt s HIS 26 N -2.85 3.58 0.00 3.18 3.76 -1.26 -4.49 115.29 117.21 3nbt s HIS 26 Ca 0.59 1.69 0.00 0.00 -0.15 0.00 0.00 55.06 57.19 3nbt s HIS 26 Cb -0.13 -2.87 0.00 0.00 1.11 0.00 0.00 32.58 30.69 3nbt s HIS 26 CO 0.46 0.13 0.00 1.63 -0.85 0.00 0.00 174.74 176.12 3nbt n LYS 27 N 0.24 1.50 -0.32 1.40 5.02 -1.26 -4.97 118.16 119.77 3nbt n LYS 27 Ca 0.03 0.00 0.03 0.00 -2.02 0.00 0.00 58.31 56.35 3nbt n LYS 27 Cb 0.51 0.00 0.18 0.00 -0.02 0.00 0.00 35.03 35.70 3nbt n LYS 27 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 3nbt h THR 28 N 0.00 0.96 -1.19 -0.18 2.02 -1.83 -3.43 112.91 109.26 3nbt h THR 28 Ca 0.00 -0.31 -0.56 0.00 0.77 0.00 0.00 66.41 66.31 3nbt h THR 28 Cb 0.00 -0.03 -0.06 0.00 -1.74 0.00 0.00 68.15 66.32 3nbt h THR 28 CO 0.00 0.16 -0.40 -0.83 0.37 0.00 0.00 175.52 174.82 3nbt s GLY 29 N -3.30 2.33 0.61 2.16 0.00 -0.34 -4.97 107.32 103.81 3nbt s GLY 29 Ca -0.12 -1.70 -0.14 0.00 0.00 0.00 0.00 44.72 42.76 3nbt s GLY 29 CO 0.79 -1.88 1.04 2.56 0.00 0.00 0.00 173.10 175.61 3nbt s PRO 30 N -4.08 3.42 0.29 2.90 0.04 -1.26 -4.71 135.00 131.59 3nbt s PRO 30 Ca 0.39 0.98 -0.29 0.00 0.04 0.00 0.00 61.00 62.12 3nbt s PRO 30 Cb -0.00 -2.05 -0.10 0.00 0.04 0.00 0.00 34.50 32.39 3nbt s PRO 30 CO 0.23 -0.71 1.35 1.21 0.04 0.00 0.00 177.00 179.11 3nbt s ASN 31 N -3.43 6.75 0.00 6.66 3.84 -1.26 -4.35 114.94 123.14 3nbt s ASN 31 Ca 0.59 2.64 0.23 0.00 0.21 0.00 0.00 52.86 56.53 3nbt s ASN 31 Cb -0.13 -2.64 0.54 0.00 -0.55 0.00 0.00 41.25 38.48 3nbt s ASN 31 CO 0.44 -0.59 1.47 0.18 -2.79 0.00 0.00 177.10 175.82 3nbt n LEU 32 N 1.57 3.61 -4.73 3.21 4.77 0.20 -4.89 117.00 120.73 3nbt n LEU 32 Ca 0.03 -1.69 -0.42 0.00 -0.03 0.00 0.00 56.01 53.90 3nbt n LEU 32 Cb 0.41 -0.37 -0.02 0.00 -2.33 0.00 0.00 43.42 41.11 3nbt n LEU 32 CO 0.59 0.85 1.27 -2.28 -1.33 0.00 0.00 177.39 176.49 3nbt s HIS 33 N -1.27 2.89 -0.39 -1.77 2.46 -1.20 -2.05 115.29 113.96 3nbt s HIS 33 Ca 0.43 0.64 0.00 0.00 0.47 0.00 0.00 55.06 56.60 3nbt s HIS 33 Cb 0.24 -4.04 0.00 0.00 -0.13 0.00 0.00 32.58 28.65 3nbt s HIS 33 CO 0.32 -3.69 0.00 0.41 -2.47 0.00 0.00 174.74 169.31 3nbt n GLY 34 N 3.05 0.63 0.11 1.59 0.00 -1.26 -4.96 105.19 104.35 3nbt n GLY 34 Ca 0.12 -0.89 -0.08 0.00 0.00 0.00 0.00 46.02 45.16 3nbt n GLY 34 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 3nbt h LEU 35 N 0.00 0.03 -9.48 0.99 5.85 -1.79 -3.39 115.31 107.52 3nbt h LEU 35 Ca -0.08 0.03 -0.53 0.00 0.84 0.00 0.00 57.88 58.14 3nbt h LEU 35 Cb 0.32 0.04 0.03 0.00 0.37 0.00 0.00 40.66 41.41 3nbt h LEU 35 CO 0.11 0.05 1.00 -0.36 -0.34 0.00 0.00 178.44 178.89 3nbt s PHE 36 N -6.18 2.48 0.00 1.25 0.40 -1.26 -1.92 117.98 112.74 3nbt s PHE 36 Ca -0.13 0.32 0.00 0.00 -0.60 0.00 0.00 56.93 56.52 3nbt s PHE 36 Cb 0.10 -3.98 0.00 0.00 0.51 0.00 0.00 43.02 39.64 3nbt s PHE 36 CO 0.69 -3.92 0.00 0.41 0.70 0.00 0.00 175.22 173.10 3nbt n GLY 37 N 3.99 0.74 3.86 4.36 0.00 -0.16 -5.02 105.19 112.96 3nbt n GLY 37 Ca 0.16 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.83 3nbt n GLY 37 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 3nbt s ARG 38 N -0.78 3.35 0.75 1.61 3.52 -0.81 -4.84 118.95 121.75 3nbt s ARG 38 Ca 0.00 -0.28 -0.12 0.00 -0.13 0.00 0.00 55.73 55.20 3nbt s ARG 38 Cb 0.00 -3.07 0.05 0.00 -1.56 0.00 0.00 34.95 30.36 3nbt s ARG 38 CO 0.00 0.71 1.10 0.15 -0.81 0.00 0.00 175.30 176.46 3nbt s LYS 39 N -1.49 2.33 0.45 5.12 1.02 -1.26 -0.81 119.74 125.10 3nbt s LYS 39 Ca 0.21 1.28 -0.25 0.00 0.02 0.00 0.00 55.97 57.23 3nbt s LYS 39 Cb -0.12 -1.90 -0.08 0.00 -0.52 0.00 0.00 37.83 35.20 3nbt s LYS 39 CO 0.11 -1.60 1.34 0.25 -0.92 0.00 0.00 175.35 174.53 3nbt n THR 40 N -3.22 2.84 -3.52 2.17 -2.24 -0.12 -3.60 114.28 106.59 3nbt n THR 40 Ca 0.10 -0.50 -0.18 0.00 -2.27 0.00 0.00 64.05 61.19 3nbt n THR 40 Cb 0.53 -1.68 0.07 0.00 -2.10 0.00 0.00 70.33 67.15 3nbt n THR 40 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3nbt n GLY 41 N 0.72 -0.34 0.14 3.38 0.00 -1.22 -4.72 105.19 103.15 3nbt n GLY 41 Ca 0.07 0.11 0.02 0.00 0.00 0.00 0.00 46.02 46.22 3nbt n GLY 41 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 3nbt n GLN 42 N -4.19 0.76 -1.67 1.61 1.13 -1.24 -4.81 117.38 108.98 3nbt n GLN 42 Ca -0.29 -0.62 -0.43 0.00 -1.94 0.00 0.00 57.00 53.72 3nbt n GLN 42 Cb 0.67 -1.01 -0.03 0.00 0.11 0.00 0.00 30.24 29.98 3nbt n GLN 42 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 3nbt n ALA 43 N -0.00 1.64 -1.83 -1.58 0.00 -1.26 -4.91 120.51 112.57 3nbt n ALA 43 Ca 0.02 0.24 -0.41 0.00 0.00 0.00 0.00 53.44 53.29 3nbt n ALA 43 Cb 0.10 -2.64 -0.02 0.00 0.00 0.00 0.00 19.45 16.89 3nbt n ALA 43 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3nbt s PRO 44 N 4.03 4.29 0.00 0.00 0.04 -1.26 -3.05 135.00 139.05 3nbt s PRO 44 Ca 0.88 2.29 0.00 0.00 0.04 0.00 0.00 61.00 64.21 3nbt s PRO 44 Cb -0.47 -3.08 0.00 0.00 0.04 0.00 0.00 34.50 30.99 3nbt s PRO 44 CO 0.42 -0.33 0.00 0.41 0.04 0.00 0.00 177.00 177.54 3nbt n GLY 45 N 1.43 0.99 3.35 0.56 0.00 -1.26 -5.03 105.19 105.24 3nbt n GLY 45 Ca 0.03 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.73 3nbt n GLY 45 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3nbt s PHE 46 N -3.01 2.73 -0.32 1.61 5.36 -1.17 -5.06 117.98 118.13 3nbt s PHE 46 Ca 0.00 -0.65 -0.18 0.00 -0.96 0.00 0.00 56.93 55.14 3nbt s PHE 46 Cb 0.00 -1.78 -0.01 0.00 -0.34 0.00 0.00 43.02 40.89 3nbt s PHE 46 CO 0.00 -0.19 0.53 0.99 -1.46 0.00 0.00 175.22 175.09 3nbt s THR 47 N 0.17 5.02 0.53 0.12 2.01 -1.26 -4.90 115.64 117.32 3nbt s THR 47 Ca -0.09 0.60 0.05 0.00 0.31 0.00 0.00 61.69 62.55 3nbt s THR 47 Cb -0.15 -3.93 0.05 0.00 0.01 0.00 0.00 72.50 68.48 3nbt s THR 47 CO 0.05 -0.11 0.73 -0.31 -0.69 0.00 0.00 174.62 174.30 3nbt s TYR 48 N 2.41 2.45 0.69 4.92 2.02 -1.26 -5.07 117.35 123.51 3nbt s TYR 48 Ca 0.21 -0.29 -0.11 0.00 -0.37 0.00 0.00 57.07 56.50 3nbt s TYR 48 Cb -0.15 -2.57 0.00 0.00 -0.40 0.00 0.00 41.96 38.84 3nbt s TYR 48 CO 0.12 -0.86 1.06 0.95 -1.57 0.00 0.00 175.55 175.24 3nbt s THR 49 N -2.65 4.09 0.49 -0.71 -4.23 -1.26 -4.82 115.64 106.55 3nbt s THR 49 Ca 0.58 0.68 0.15 0.00 -1.18 0.00 0.00 61.69 61.93 3nbt s THR 49 Cb -0.09 -3.48 0.24 0.00 1.34 0.00 0.00 72.50 70.51 3nbt s THR 49 CO 0.37 -0.89 2.09 0.44 -0.54 0.00 0.00 174.62 176.09 3nbt h ASP 50 N -0.66 0.00 -0.04 3.99 3.45 -1.98 -0.30 116.42 120.89 3nbt h ASP 50 Ca -0.44 0.00 -0.00 0.00 0.43 0.00 0.00 57.03 57.02 3nbt h ASP 50 Cb 1.21 0.00 -0.00 0.00 -0.56 0.00 0.00 39.33 39.98 3nbt h ASP 50 CO 0.58 0.07 0.01 0.00 -1.57 0.00 0.00 179.24 178.34 3nbt h ALA 51 N 1.93 0.05 -0.13 3.45 0.00 -1.87 0.97 119.26 123.67 3nbt h ALA 51 Ca -0.00 -0.10 -0.16 0.00 0.00 0.00 0.00 54.91 54.65 3nbt h ALA 51 Cb 0.13 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 3nbt h ALA 51 CO 0.01 -0.36 -0.60 -0.97 0.00 0.00 0.00 179.25 177.33 3nbt h ASN 52 N -0.11 0.49 -0.59 0.00 -0.00 -1.81 -1.67 115.58 111.88 3nbt h ASN 52 Ca 0.01 -0.28 -0.08 0.00 -0.00 0.00 0.00 56.30 55.95 3nbt h ASN 52 Cb 0.18 -0.14 -0.02 0.00 -0.00 0.00 0.00 38.32 38.34 3nbt h ASN 52 CO -0.00 0.98 0.06 0.50 -0.00 0.00 0.00 177.43 178.96 3nbt h LYS 53 N 0.32 1.03 -0.39 6.67 1.63 -0.95 -3.24 116.57 121.63 3nbt h LYS 53 Ca -0.01 -0.29 0.00 0.00 -0.85 0.00 0.00 60.65 59.51 3nbt h LYS 53 Cb 1.14 -0.11 0.00 0.00 -0.60 0.00 0.00 32.23 32.66 3nbt h LYS 53 CO 0.11 0.97 0.00 0.09 -3.45 0.00 0.00 179.45 177.17 3nbt n ASN 54 N -4.20 4.46 -0.35 4.20 3.02 0.33 -4.54 115.26 118.17 3nbt n ASN 54 Ca 0.04 -2.87 -0.01 0.00 -0.03 0.00 0.00 54.58 51.70 3nbt n ASN 54 Cb 0.31 -0.57 0.12 0.00 -0.61 0.00 0.00 39.78 39.03 3nbt n ASN 54 CO 0.00 0.00 0.00 0.50 -2.62 0.00 0.00 177.26 175.14 3nbt h LYS 55 N 2.68 1.19 0.00 3.52 1.63 -1.34 -3.47 116.57 120.79 3nbt h LYS 55 Ca 0.00 -0.07 0.00 0.00 -0.85 0.00 0.00 60.65 59.73 3nbt h LYS 55 Cb 1.56 -0.27 0.00 0.00 -0.60 0.00 0.00 32.23 32.92 3nbt h LYS 55 CO 0.29 0.79 0.00 0.41 -3.45 0.00 0.00 179.45 177.49 3nbt n GLY 56 N -1.36 1.12 3.95 5.01 0.00 -1.26 -5.05 105.19 107.60 3nbt n GLY 56 Ca 0.12 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.91 3nbt n GLY 56 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 3nbt s ILE 57 N -3.48 4.02 -0.20 -0.61 -5.25 -1.26 -4.86 121.20 109.56 3nbt s ILE 57 Ca 0.00 -0.51 -0.08 0.00 -0.99 0.00 0.00 60.65 59.06 3nbt s ILE 57 Cb 0.00 -3.48 -0.04 0.00 2.95 0.00 0.00 42.46 41.89 3nbt s ILE 57 CO 0.00 -0.33 0.09 -0.89 -1.79 0.00 0.00 174.94 172.02 3nbt s THR 58 N -2.54 4.97 0.09 8.37 2.01 -1.26 -0.95 115.64 126.34 3nbt s THR 58 Ca 0.48 0.04 -0.31 0.00 0.31 0.00 0.00 61.69 62.21 3nbt s THR 58 Cb -0.10 -3.26 -0.08 0.00 0.01 0.00 0.00 72.50 69.07 3nbt s THR 58 CO 0.38 0.43 1.46 0.26 -0.69 0.00 0.00 174.62 176.46 3nbt s TRP 59 N 0.54 2.99 0.31 4.92 0.23 0.01 -4.74 118.94 123.20 3nbt s TRP 59 Ca 0.05 0.77 -0.14 0.00 -2.03 0.00 0.00 56.10 54.74 3nbt s TRP 59 Cb -0.12 -3.76 0.06 0.00 0.03 0.00 0.00 33.47 29.67 3nbt s TRP 59 CO 0.01 -2.81 0.74 0.36 0.96 0.00 0.00 176.95 176.21 3nbt n LYS 60 N 4.54 0.92 -0.07 4.98 2.85 -1.26 -0.99 118.16 129.12 3nbt n LYS 60 Ca 0.13 -1.83 -0.10 0.00 -1.05 0.00 0.00 58.31 55.46 3nbt n LYS 60 Cb 0.42 2.32 -0.04 0.00 -0.65 0.00 0.00 35.03 37.08 3nbt n LYS 60 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 177.40 178.28 3nbt h GLU 61 N 0.00 -0.33 -0.57 -1.58 3.07 -1.99 -0.97 114.58 112.21 3nbt h GLU 61 Ca -0.29 0.02 -0.02 0.00 -0.50 0.00 0.00 59.36 58.58 3nbt h GLU 61 Cb 1.08 0.08 -0.03 0.00 -0.84 0.00 0.00 28.75 29.04 3nbt h GLU 61 CO 0.36 -0.22 0.30 0.93 -1.40 0.00 0.00 179.01 178.98 3nbt h GLU 62 N -0.34 0.81 -0.20 2.33 3.07 -1.97 -1.15 114.58 117.12 3nbt h GLU 62 Ca 0.13 -0.11 -0.17 0.00 -0.50 0.00 0.00 59.36 58.71 3nbt h GLU 62 Cb 0.57 -0.15 -0.00 0.00 -0.84 0.00 0.00 28.75 28.32 3nbt h GLU 62 CO -0.48 0.64 -0.58 1.79 -1.40 0.00 0.00 179.01 178.98 3nbt h THR 63 N 0.77 1.31 -0.36 1.13 1.35 -1.81 -2.97 112.91 112.33 3nbt h THR 63 Ca 0.20 -1.82 -0.11 0.00 -0.55 0.00 0.00 66.41 64.13 3nbt h THR 63 Cb 0.08 1.77 -0.01 0.00 -1.73 0.00 0.00 68.15 68.26 3nbt h THR 63 CO -0.03 0.57 -0.22 -0.07 -0.25 0.00 0.00 175.52 175.52 3nbt h LEU 64 N 0.48 0.71 -0.40 3.87 3.38 -1.09 -1.09 115.31 121.18 3nbt h LEU 64 Ca 0.00 -0.25 0.01 0.00 0.09 0.00 0.00 57.88 57.73 3nbt h LEU 64 Cb 1.15 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.68 3nbt h LEU 64 CO 0.11 0.92 0.25 0.24 0.09 0.00 0.00 178.44 180.05 3nbt h MET 65 N 0.62 0.50 0.05 1.13 2.86 -1.14 0.62 114.93 119.56 3nbt h MET 65 Ca 0.09 -0.03 -0.00 0.00 -2.06 0.00 0.00 59.70 57.70 3nbt h MET 65 Cb 0.70 -0.11 0.00 0.00 0.06 0.00 0.00 31.60 32.25 3nbt h MET 65 CO 0.05 0.33 -0.03 1.49 1.06 0.00 0.00 176.91 179.82 3nbt h GLU 66 N 0.51 -0.07 -0.04 1.72 4.81 -1.40 -2.93 114.58 117.18 3nbt h GLU 66 Ca 0.15 0.00 0.03 0.00 -0.13 0.00 0.00 59.36 59.42 3nbt h GLU 66 Cb -0.03 0.02 -0.05 0.00 0.63 0.00 0.00 28.75 29.32 3nbt h GLU 66 CO -0.05 0.39 -0.24 -0.92 -0.73 0.00 0.00 179.01 177.46 3nbt h TYR 67 N -0.55 -0.64 0.00 0.92 3.20 -1.13 -1.72 116.97 117.05 3nbt h TYR 67 Ca -0.01 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.88 3nbt h TYR 67 Cb 0.49 0.29 -0.00 0.00 1.54 0.00 0.00 36.73 39.04 3nbt h TYR 67 CO 0.08 -0.33 -0.03 -0.07 -1.64 0.00 0.00 178.16 176.17 3nbt h LEU 68 N -0.35 0.00 -0.45 2.82 3.38 -0.96 0.11 115.31 119.85 3nbt h LEU 68 Ca 0.07 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 57.92 3nbt h LEU 68 Cb 0.45 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.19 3nbt h LEU 68 CO -0.24 0.03 -0.21 -0.08 0.09 0.00 0.00 178.44 178.03 3nbt h GLU 69 N 0.00 0.94 -1.00 1.13 4.81 -1.12 -3.41 114.58 115.94 3nbt h GLU 69 Ca -0.00 -0.41 -0.08 0.00 -0.13 0.00 0.00 59.36 58.74 3nbt h GLU 69 Cb 0.14 -0.03 -0.18 0.00 0.63 0.00 0.00 28.75 29.31 3nbt h GLU 69 CO 0.00 1.07 -0.46 1.21 -0.73 0.00 0.00 179.01 180.11 3nbt s ASN 70 N -6.66 -1.52 0.14 1.04 3.84 -0.67 -5.07 114.94 106.03 3nbt s ASN 70 Ca -0.12 -0.96 -0.27 0.00 0.21 0.00 0.00 52.86 51.72 3nbt s ASN 70 Cb 0.12 1.96 -0.02 0.00 -0.55 0.00 0.00 41.25 42.75 3nbt s ASN 70 CO 0.86 -0.15 1.59 -0.65 -2.79 0.00 0.00 177.10 175.97 3nbt h PRO 71 N 6.62 -0.39 0.00 0.43 0.11 -1.06 -2.02 132.00 135.69 3nbt h PRO 71 Ca 0.05 0.03 -0.02 0.00 0.11 0.00 0.00 66.00 66.17 3nbt h PRO 71 Cb 1.17 0.09 -0.00 0.00 0.11 0.00 0.00 31.00 32.36 3nbt h PRO 71 CO 0.08 -0.26 -0.08 0.87 -0.21 0.00 0.00 178.00 178.40 3nbt h LYS 72 N -0.40 0.00 -0.05 1.05 1.57 -1.87 0.13 116.57 117.01 3nbt h LYS 72 Ca 0.11 0.00 -0.25 0.00 -1.87 0.00 0.00 60.65 58.64 3nbt h LYS 72 Cb 0.58 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.91 3nbt h LYS 72 CO -0.43 0.08 -0.94 -0.22 -0.57 0.00 0.00 179.45 177.37 3nbt h LYS 73 N 0.00 0.68 -0.11 3.15 3.64 -1.78 -2.08 116.57 120.07 3nbt h LYS 73 Ca -0.00 -0.67 -0.22 0.00 -1.27 0.00 0.00 60.65 58.49 3nbt h LYS 73 Cb 0.19 0.17 0.01 0.00 -0.41 0.00 0.00 32.23 32.19 3nbt h LYS 73 CO 0.01 1.26 -0.81 -0.92 -2.27 0.00 0.00 179.45 176.72 3nbt h TYR 74 N 0.41 0.93 -2.42 1.91 3.20 -0.74 -3.38 116.97 116.88 3nbt h TYR 74 Ca -0.10 -0.43 -0.59 0.00 3.14 0.00 0.00 58.73 60.75 3nbt h TYR 74 Cb 1.58 -0.14 -0.41 0.00 1.54 0.00 0.00 36.73 39.31 3nbt h TYR 74 CO 0.09 1.25 -0.78 -0.89 -1.64 0.00 0.00 178.16 176.18 3nbt n ILE 75 N -3.89 0.76 -1.63 1.81 5.41 -0.03 -5.08 119.36 116.71 3nbt n ILE 75 Ca -0.07 -4.49 -0.46 0.00 1.00 0.00 0.00 62.75 58.72 3nbt n ILE 75 Cb 0.76 -2.00 -0.03 0.00 -0.71 0.00 0.00 39.64 37.66 3nbt n ILE 75 CO 0.00 0.00 0.00 -2.65 0.00 0.00 0.00 176.55 173.90 3nbt n PRO 76 N 1.67 1.62 0.00 0.38 -0.02 -0.78 -1.39 135.00 136.48 3nbt n PRO 76 Ca 0.25 0.57 0.00 0.00 -2.02 0.00 0.00 63.50 62.31 3nbt n PRO 76 Cb 0.44 -2.13 0.00 0.00 -0.02 0.00 0.00 33.50 31.79 3nbt n PRO 76 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3nbt n GLY 77 N 1.89 1.18 3.76 -1.23 0.00 -1.26 -4.81 105.19 104.72 3nbt n GLY 77 Ca 0.12 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.76 3nbt n GLY 77 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 3nbt s THR 78 N -2.29 2.77 -0.10 2.61 -1.32 -0.48 -4.81 115.64 112.00 3nbt s THR 78 Ca 0.00 0.60 0.03 0.00 -1.21 0.00 0.00 61.69 61.11 3nbt s THR 78 Cb 0.00 -3.32 0.01 0.00 -1.51 0.00 0.00 72.50 67.68 3nbt s THR 78 CO 0.00 0.02 -0.20 -0.54 -2.21 0.00 0.00 174.62 171.69 3nbt s LYS 79 N -2.61 2.70 0.25 7.08 -0.14 -1.26 -4.93 119.74 120.83 3nbt s LYS 79 Ca 0.63 -0.75 0.19 0.00 -1.36 0.00 0.00 55.97 54.68 3nbt s LYS 79 Cb -0.34 -2.12 0.07 0.00 -1.68 0.00 0.00 37.83 33.76 3nbt s LYS 79 CO 0.41 0.08 1.24 1.98 -0.76 0.00 0.00 175.35 178.30 3nbt h MET 80 N 6.99 0.00 -5.08 1.68 4.05 -1.98 -3.48 114.93 117.12 3nbt h MET 80 Ca -0.26 0.00 -0.41 0.00 -0.28 0.00 0.00 59.70 58.75 3nbt h MET 80 Cb 1.21 0.00 -0.14 0.00 -0.80 0.00 0.00 31.60 31.87 3nbt h MET 80 CO 0.49 0.21 -0.61 0.96 0.23 0.00 0.00 176.91 178.19 3nbt s ILE 81 N -3.11 0.91 -0.33 1.77 -4.36 -1.26 -4.84 121.20 109.98 3nbt s ILE 81 Ca 0.02 -2.00 -0.45 0.00 -0.26 0.00 0.00 60.65 57.96 3nbt s ILE 81 Cb 0.08 -2.71 -0.20 0.00 1.25 0.00 0.00 42.46 40.88 3nbt s ILE 81 CO 0.75 -0.02 1.42 0.33 0.24 0.00 0.00 174.94 177.67 3nbt n PHE 82 N -0.58 1.39 -1.24 1.37 7.35 -1.26 -4.83 117.46 119.65 3nbt n PHE 82 Ca -0.01 1.11 0.01 0.00 -0.76 0.00 0.00 57.45 57.80 3nbt n PHE 82 Cb 0.66 -2.18 0.01 0.00 0.35 0.00 0.00 39.48 38.32 3nbt n PHE 82 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 3nbt n ALA 83 N 3.17 1.58 0.00 3.13 0.00 -1.26 -5.13 120.51 122.00 3nbt n ALA 83 Ca 0.27 -0.93 0.00 0.00 0.00 0.00 0.00 53.44 52.79 3nbt n ALA 83 Cb -0.01 -0.21 0.00 0.00 0.00 0.00 0.00 19.45 19.23 3nbt n ALA 83 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3nbt n GLY 84 N -0.19 2.86 3.17 0.00 0.00 -1.26 -5.04 105.19 104.73 3nbt n GLY 84 Ca 0.01 -2.06 -0.34 0.00 0.00 0.00 0.00 46.02 43.64 3nbt n GLY 84 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3nbt s ILE 85 N -2.30 2.53 -0.02 -0.61 1.01 -1.26 -5.03 121.20 115.51 3nbt s ILE 85 Ca 0.00 -0.98 -0.25 0.00 0.00 0.00 0.00 60.65 59.42 3nbt s ILE 85 Cb 0.00 -2.20 -0.19 0.00 0.01 0.00 0.00 42.46 40.08 3nbt s ILE 85 CO 0.00 0.35 1.22 0.50 0.00 0.00 0.00 174.94 177.01 3nbt h LYS 86 N 7.97 -0.08 -6.52 2.79 3.64 -1.97 -3.45 116.57 118.96 3nbt h LYS 86 Ca -0.38 0.01 -0.53 0.00 -1.27 0.00 0.00 60.65 58.48 3nbt h LYS 86 Cb 1.12 0.02 0.03 0.00 -0.41 0.00 0.00 32.23 32.99 3nbt h LYS 86 CO 0.59 0.38 0.99 0.15 -2.27 0.00 0.00 179.45 179.29 3nbt s LYS 87 N -4.23 4.19 0.06 1.90 -0.14 -1.26 -4.93 119.74 115.33 3nbt s LYS 87 Ca -0.15 2.41 -0.21 0.00 -1.36 0.00 0.00 55.97 56.66 3nbt s LYS 87 Cb 0.02 -3.44 -0.12 0.00 -1.68 0.00 0.00 37.83 32.61 3nbt s LYS 87 CO 0.63 -0.72 1.50 -0.22 -0.76 0.00 0.00 175.35 175.79 3nbt h LYS 88 N 7.85 0.28 -0.14 1.68 3.64 -1.99 -1.42 116.57 126.47 3nbt h LYS 88 Ca -0.43 -0.09 -0.03 0.00 -1.27 0.00 0.00 60.65 58.83 3nbt h LYS 88 Cb 1.21 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 32.99 3nbt h LYS 88 CO 0.93 0.49 -0.05 1.79 -2.27 0.00 0.00 179.45 180.34 3nbt h THR 89 N 0.04 1.12 -0.17 1.00 1.35 -1.98 0.22 112.91 114.49 3nbt h THR 89 Ca 0.05 -0.51 -0.02 0.00 -0.55 0.00 0.00 66.41 65.38 3nbt h THR 89 Cb 0.36 1.07 -0.01 0.00 -1.73 0.00 0.00 68.15 67.85 3nbt h THR 89 CO 0.01 0.16 0.03 -0.08 -0.25 0.00 0.00 175.52 175.39 3nbt h GLU 90 N 0.20 0.28 -0.13 4.72 4.81 -1.87 -0.80 114.58 121.79 3nbt h GLU 90 Ca 0.05 -0.08 -0.05 0.00 -0.13 0.00 0.00 59.36 59.15 3nbt h GLU 90 Cb 0.22 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.56 3nbt h GLU 90 CO 0.01 0.45 -0.13 0.00 -0.73 0.00 0.00 179.01 178.61 3nbt h ARG 91 N 0.07 0.21 -0.23 1.92 3.08 -0.50 -1.34 114.38 117.59 3nbt h ARG 91 Ca 0.05 -0.05 -0.04 0.00 0.07 0.00 0.00 59.98 60.02 3nbt h ARG 91 Cb 0.31 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.32 3nbt h ARG 91 CO 0.00 0.35 -0.00 0.93 -1.07 0.00 0.00 179.97 180.19 3nbt h GLU 92 N 0.20 0.40 -0.45 0.04 5.08 -0.10 -1.17 114.58 118.58 3nbt h GLU 92 Ca 0.04 -0.13 -0.12 0.00 -1.00 0.00 0.00 59.36 58.15 3nbt h GLU 92 Cb 0.37 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.57 3nbt h GLU 92 CO 0.02 0.59 -0.19 -0.44 -1.00 0.00 0.00 179.01 178.00 3nbt h ASP 93 N 0.17 0.95 -0.48 1.42 3.45 -0.95 -1.91 116.42 119.07 3nbt h ASP 93 Ca 0.06 -0.39 0.01 0.00 0.43 0.00 0.00 57.03 57.14 3nbt h ASP 93 Cb 0.41 -0.26 -0.03 0.00 -0.56 0.00 0.00 39.33 38.89 3nbt h ASP 93 CO 0.01 1.13 0.31 0.25 -1.57 0.00 0.00 179.24 179.37 3nbt h LEU 94 N 0.76 0.52 -0.93 1.55 5.85 -1.20 -1.40 115.31 120.47 3nbt h LEU 94 Ca 0.10 -0.01 -0.10 0.00 0.84 0.00 0.00 57.88 58.71 3nbt h LEU 94 Cb 0.75 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.65 3nbt h LEU 94 CO 0.06 0.38 -0.35 0.40 -0.34 0.00 0.00 178.44 178.59 3nbt h ILE 95 N 0.63 1.29 -0.48 4.05 2.04 -1.12 -0.15 117.51 123.76 3nbt h ILE 95 Ca 0.18 -1.41 -0.09 0.00 1.00 0.00 0.00 64.86 64.55 3nbt h ILE 95 Cb -0.05 1.54 -0.02 0.00 -0.74 0.00 0.00 36.82 37.55 3nbt h ILE 95 CO -0.05 0.43 -0.05 0.00 0.00 0.00 0.00 178.15 178.48 3nbt h ALA 96 N 1.33 1.00 -0.04 1.87 0.00 -0.99 0.18 119.26 122.61 3nbt h ALA 96 Ca 0.04 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 54.64 3nbt h ALA 96 Cb 0.76 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.36 3nbt h ALA 96 CO 0.06 0.61 -0.00 -0.92 0.00 0.00 0.00 179.25 178.99 3nbt h TYR 97 N 0.77 0.09 -0.67 0.00 3.20 -0.85 -2.99 116.97 116.53 3nbt h TYR 97 Ca 0.14 -0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.98 3nbt h TYR 97 Cb 0.54 -0.02 -0.03 0.00 1.54 0.00 0.00 36.73 38.75 3nbt h TYR 97 CO 0.03 0.39 0.38 -0.07 -1.64 0.00 0.00 178.16 177.25 3nbt h LEU 98 N -0.24 0.80 -1.31 2.82 3.38 -0.79 0.69 115.31 120.67 3nbt h LEU 98 Ca 0.01 -0.05 0.07 0.00 0.09 0.00 0.00 57.88 58.00 3nbt h LEU 98 Cb 0.36 -0.20 -0.05 0.00 0.09 0.00 0.00 40.66 40.85 3nbt h LEU 98 CO 0.00 0.63 0.52 0.50 0.09 0.00 0.00 178.44 180.18 3nbt h LYS 99 N 0.92 0.79 0.00 1.13 3.64 -0.54 -1.55 116.57 120.97 3nbt h LYS 99 Ca 0.24 -0.05 -0.05 0.00 -1.27 0.00 0.00 60.65 59.52 3nbt h LYS 99 Cb -0.01 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 31.62 3nbt h LYS 99 CO -0.04 0.53 -0.36 -0.22 -2.27 0.00 0.00 179.45 177.08 3nbt h LYS 100 N 0.82 0.00 0.00 1.90 3.64 -1.16 -3.34 116.57 118.43 3nbt h LYS 100 Ca 0.35 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.69 3nbt h LYS 100 Cb 0.30 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 32.11 3nbt h LYS 100 CO -0.13 0.56 -0.16 0.00 -2.27 0.00 0.00 179.45 177.46 3nbt h ALA 101 N -0.55 1.71 -0.03 5.00 0.00 -0.88 -2.08 119.26 122.42 3nbt h ALA 101 Ca -0.08 -0.14 0.00 0.00 0.00 0.00 0.00 54.91 54.69 3nbt h ALA 101 Cb 0.71 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.48 3nbt h ALA 101 CO -0.05 0.20 0.00 0.25 0.00 0.00 0.00 179.25 179.65 3nbt n THR 102 N -4.31 0.02 -0.95 0.00 -2.24 -0.59 -3.83 114.28 102.38 3nbt n THR 102 Ca -0.02 -0.26 0.09 0.00 -2.27 0.00 0.00 64.05 61.59 3nbt n THR 102 Cb 0.23 0.48 0.16 0.00 -2.10 0.00 0.00 70.33 69.10 3nbt n THR 102 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 3nbt n ASN 103 N 0.18 2.78 0.00 3.42 5.15 -0.79 -5.08 115.26 120.92 3nbt n ASN 103 Ca 0.19 -2.96 0.00 0.00 -0.60 0.00 0.00 54.58 51.21 3nbt n ASN 103 Cb 0.35 -0.43 0.00 0.00 -0.53 0.00 0.00 39.78 39.17 3nbt n ASN 103 CO 0.00 0.00 0.00 -1.84 1.40 0.00 0.00 177.26 176.82