#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 0.21 1.61 -1.08 -1.26 -4.90 116.67 117.57 3nbt s ASP 2 Ca 0.00 -1.09 -0.09 0.00 -0.52 0.00 0.00 52.55 50.85 3nbt s ASP 2 Cb 0.00 -2.50 0.30 0.00 -1.46 0.00 0.00 42.92 39.26 3nbt s ASP 2 CO 0.00 -1.53 1.74 0.58 0.52 0.00 0.00 175.17 176.48 3nbt h VAL 3 N 6.16 0.75 -0.23 1.11 2.07 -2.06 -0.74 116.25 123.31 3nbt h VAL 3 Ca -0.10 -0.14 0.06 0.00 0.82 0.00 0.00 66.70 67.34 3nbt h VAL 3 Cb 1.04 0.31 -0.07 0.00 -1.52 0.00 0.00 31.29 31.05 3nbt h VAL 3 CO 1.26 0.07 -0.21 -0.08 0.02 0.00 0.00 177.57 178.63 3nbt h GLU 4 N 0.41 -0.21 -0.12 1.57 4.81 -2.01 -0.43 114.58 118.60 3nbt h GLU 4 Ca 0.32 0.01 -0.07 0.00 -0.13 0.00 0.00 59.36 59.50 3nbt h GLU 4 Cb 0.41 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.82 3nbt h GLU 4 CO -0.32 -0.14 -0.24 0.87 -0.73 0.00 0.00 179.01 178.45 3nbt h LYS 5 N -0.22 0.20 -0.22 1.92 1.57 -1.87 -2.91 116.57 115.04 3nbt h LYS 5 Ca 0.13 -0.06 0.02 0.00 -1.87 0.00 0.00 60.65 58.87 3nbt h LYS 5 Cb 0.42 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.69 3nbt h LYS 5 CO -0.36 0.44 0.10 0.78 -0.57 0.00 0.00 179.45 179.83 3nbt h GLY 6 N 0.91 0.28 0.13 3.86 0.00 0.38 -1.90 103.07 106.73 3nbt h GLY 6 Ca 0.03 -0.07 0.05 0.00 0.00 0.00 0.00 47.33 47.34 3nbt h GLY 6 CO 0.04 0.06 -0.34 1.70 0.00 0.00 0.00 176.54 177.99 3nbt h LYS 7 N 0.22 -0.40 -0.66 4.80 3.64 -1.02 -0.72 116.57 122.43 3nbt h LYS 7 Ca 0.09 0.03 0.09 0.00 -1.27 0.00 0.00 60.65 59.59 3nbt h LYS 7 Cb 0.03 0.09 -0.07 0.00 -0.41 0.00 0.00 32.23 31.87 3nbt h LYS 7 CO -0.07 -0.27 0.29 0.87 -2.27 0.00 0.00 179.45 178.00 3nbt h LYS 8 N -0.42 0.48 -0.35 1.90 1.57 -1.48 -0.38 116.57 117.90 3nbt h LYS 8 Ca 0.09 -0.03 0.03 0.00 -1.87 0.00 0.00 60.65 58.88 3nbt h LYS 8 Cb 0.56 -0.11 -0.03 0.00 0.08 0.00 0.00 32.23 32.73 3nbt h LYS 8 CO -0.36 0.32 0.15 0.82 -0.57 0.00 0.00 179.45 179.80 3nbt h ILE 9 N 0.50 0.94 -0.52 1.86 1.08 -0.50 -1.98 117.51 118.89 3nbt h ILE 9 Ca 0.33 -0.11 0.03 0.00 -0.39 0.00 0.00 64.86 64.72 3nbt h ILE 9 Cb 0.38 0.60 -0.04 0.00 -3.07 0.00 0.00 36.82 34.69 3nbt h ILE 9 CO -0.29 0.06 0.30 0.15 -0.69 0.00 0.00 178.15 177.68 3nbt h PHE 10 N 0.31 0.56 -0.64 1.37 3.57 -0.04 0.03 116.94 122.10 3nbt h PHE 10 Ca 0.16 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.68 3nbt h PHE 10 Cb 0.10 -0.18 -0.03 0.00 2.79 0.00 0.00 35.95 38.63 3nbt h PHE 10 CO -0.12 0.31 0.43 0.28 -2.23 0.00 0.00 178.31 176.97 3nbt h VAL 11 N 0.59 1.17 0.04 1.41 2.07 -0.67 0.43 116.25 121.28 3nbt h VAL 11 Ca 0.22 -0.30 -0.22 0.00 0.82 0.00 0.00 66.70 67.21 3nbt h VAL 11 Cb 0.06 0.22 -0.01 0.00 -1.52 0.00 0.00 31.29 30.04 3nbt h VAL 11 CO -0.11 0.16 -1.00 -0.61 0.02 0.00 0.00 177.57 176.02 3nbt h GLN 12 N 0.87 0.22 -0.00 1.57 4.15 -1.07 -3.38 115.11 117.47 3nbt h GLN 12 Ca 0.24 -0.28 0.00 0.00 0.77 0.00 0.00 58.65 59.37 3nbt h GLN 12 Cb -0.10 0.09 0.00 0.00 0.21 0.00 0.00 27.48 27.68 3nbt h GLN 12 CO -0.05 1.05 -0.23 1.63 -1.93 0.00 0.00 178.83 179.30 3nbt n LYS 13 N -3.59 5.16 0.00 1.69 5.02 -0.03 -4.88 118.16 121.53 3nbt n LYS 13 Ca -0.05 -0.02 0.00 0.00 -2.02 0.00 0.00 58.31 56.22 3nbt n LYS 13 Cb 0.89 -0.75 0.00 0.00 -0.02 0.00 0.00 35.03 35.15 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 3.26 -0.02 0.00 0.00 -1.01 0.50 119.26 121.99 3nbt h ALA 15 Ca 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 54.91 54.87 3nbt h ALA 15 Cb 0.79 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.69 3nbt h ALA 15 CO 0.00 -1.65 0.02 -0.56 0.00 0.00 0.00 179.25 177.07 3nbt h GLN 16 N 0.01 0.00 0.00 0.00 3.07 -1.85 -3.23 115.11 113.11 3nbt h GLN 16 Ca 0.64 0.00 0.00 0.00 0.09 0.00 0.00 58.65 59.38 3nbt h GLN 16 Cb 2.56 0.00 0.00 0.00 0.08 0.00 0.00 27.48 30.12 3nbt h GLN 16 CO -0.02 0.00 -0.12 0.00 0.09 0.00 0.00 178.83 178.78 3nbt s HIS 18 N -0.97 1.27 0.11 0.00 3.76 -0.67 -0.60 115.29 118.18 3nbt s HIS 18 Ca 0.00 -0.48 0.08 0.00 -0.15 0.00 0.00 55.06 54.51 3nbt s HIS 18 Cb 0.00 -0.71 -0.04 0.00 1.11 0.00 0.00 32.58 32.95 3nbt s HIS 18 CO 0.00 0.08 -0.20 0.95 -0.85 0.00 0.00 174.74 174.72 3nbt s THR 19 N -1.46 1.69 -0.02 1.30 -4.23 -1.26 -4.29 115.64 107.38 3nbt s THR 19 Ca 0.01 -1.59 0.05 0.00 -1.18 0.00 0.00 61.69 58.98 3nbt s THR 19 Cb -0.09 -1.57 -0.07 0.00 1.34 0.00 0.00 72.50 72.11 3nbt s THR 19 CO 0.02 -0.11 0.11 1.33 -0.54 0.00 0.00 174.62 175.43 3nbt n VAL 20 N 0.97 0.00 -1.86 2.29 0.24 -1.26 -0.09 118.33 118.62 3nbt n VAL 20 Ca -0.19 -0.13 -0.35 0.00 -2.04 0.00 0.00 64.34 61.63 3nbt n VAL 20 Cb 0.54 0.43 0.05 0.00 -1.47 0.00 0.00 33.84 33.39 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 -2.28 2.76 0.10 7.34 1.03 -1.26 -3.55 118.70 122.83 3nbt s GLU 21 Ca -0.02 1.80 -0.31 0.00 0.03 0.00 0.00 54.97 56.48 3nbt s GLU 21 Cb 0.03 -1.90 -0.08 0.00 -0.80 0.00 0.00 34.13 31.37 3nbt s GLU 21 CO 0.20 -1.36 1.51 0.21 -1.33 0.00 0.00 175.26 174.48 3nbt s LYS 22 N -3.50 4.25 0.00 -4.83 2.20 -1.26 -0.33 119.74 116.27 3nbt s LYS 22 Ca 0.77 2.20 0.00 0.00 -0.36 0.00 0.00 55.97 58.58 3nbt s LYS 22 Cb -0.30 -3.37 0.00 0.00 -1.51 0.00 0.00 37.83 32.65 3nbt s LYS 22 CO 0.37 -0.59 0.00 0.41 -0.36 0.00 0.00 175.35 175.18 3nbt n GLY 23 N 3.72 0.82 3.56 5.54 0.00 -1.26 -5.02 105.19 112.56 3nbt n GLY 23 Ca 0.14 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.04 -0.82 3.89 -0.02 0.00 0.56 -4.97 105.19 101.79 3nbt n GLY 24 Ca 0.00 -0.37 -0.29 0.00 0.00 0.00 0.00 46.02 45.36 3nbt n GLY 24 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3nbt s LYS 25 N -3.19 3.67 0.29 1.61 2.20 -1.26 -4.83 119.74 118.22 3nbt s LYS 25 Ca 0.70 0.36 -0.17 0.00 -0.36 0.00 0.00 55.97 56.50 3nbt s LYS 25 Cb -0.34 -2.38 -0.09 0.00 -1.51 0.00 0.00 37.83 33.51 3nbt s LYS 25 CO 0.53 -0.11 0.74 -1.01 -0.36 0.00 0.00 175.35 175.14 3nbt s HIS 26 N -2.53 3.48 0.00 4.03 3.76 -1.26 -4.39 115.29 118.38 3nbt s HIS 26 Ca 0.50 1.30 0.00 0.00 -0.15 0.00 0.00 55.06 56.71 3nbt s HIS 26 Cb -0.10 -2.58 0.00 0.00 1.11 0.00 0.00 32.58 31.00 3nbt s HIS 26 CO 0.37 0.18 0.00 1.63 -0.85 0.00 0.00 174.74 176.08 3nbt n LYS 27 N 0.06 0.66 -0.21 1.40 5.02 -1.26 -4.97 118.16 118.86 3nbt n LYS 27 Ca 0.01 0.00 -0.05 0.00 -2.02 0.00 0.00 58.31 56.26 3nbt n LYS 27 Cb 0.52 0.00 0.12 0.00 -0.02 0.00 0.00 35.03 35.66 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 1.24 -1.83 -0.18 2.02 -1.82 -3.43 112.91 108.91 3nbt h THR 28 Ca 0.00 -0.83 -0.53 0.00 0.77 0.00 0.00 66.41 65.81 3nbt h THR 28 Cb 0.00 0.50 -0.07 0.00 -1.74 0.00 0.00 68.15 66.84 3nbt h THR 28 CO 0.00 0.33 -0.51 -0.83 0.37 0.00 0.00 175.52 174.88 3nbt s GLY 29 N -3.50 1.96 0.71 2.16 0.00 0.23 -4.94 107.32 103.93 3nbt s GLY 29 Ca -0.11 -1.82 -0.13 0.00 0.00 0.00 0.00 44.72 42.66 3nbt s GLY 29 CO 0.82 -1.73 1.10 2.56 0.00 0.00 0.00 173.10 175.85 3nbt s PRO 30 N -3.89 2.55 0.22 2.90 0.04 -1.26 -4.63 135.00 130.94 3nbt s PRO 30 Ca 0.39 1.30 -0.30 0.00 0.04 0.00 0.00 61.00 62.43 3nbt s PRO 30 Cb -0.03 -1.93 -0.09 0.00 0.04 0.00 0.00 34.50 32.50 3nbt s PRO 30 CO 0.24 -1.43 1.22 1.21 0.04 0.00 0.00 177.00 178.28 3nbt s ASN 31 N -2.93 7.03 0.00 6.66 3.84 -1.26 -4.32 114.94 123.96 3nbt s ASN 31 Ca 0.64 2.34 0.25 0.00 0.21 0.00 0.00 52.86 56.30 3nbt s ASN 31 Cb -0.19 -2.62 0.87 0.00 -0.55 0.00 0.00 41.25 38.77 3nbt s ASN 31 CO 0.48 -0.39 1.64 0.18 -2.79 0.00 0.00 177.10 176.21 3nbt n LEU 32 N 2.11 1.73 -4.73 3.21 4.77 0.87 -4.88 117.00 120.08 3nbt n LEU 32 Ca 0.03 -0.63 -0.42 0.00 -0.03 0.00 0.00 56.01 54.96 3nbt n LEU 32 Cb 0.44 -0.04 -0.03 0.00 -2.33 0.00 0.00 43.42 41.46 3nbt n LEU 32 CO 0.56 0.32 1.33 -2.28 -1.33 0.00 0.00 177.39 175.99 3nbt s HIS 33 N -1.92 2.86 0.00 -1.77 2.46 -1.23 -1.92 115.29 113.77 3nbt s HIS 33 Ca 0.36 0.50 0.00 0.00 0.47 0.00 0.00 55.06 56.38 3nbt s HIS 33 Cb 0.20 -4.11 0.00 0.00 -0.13 0.00 0.00 32.58 28.54 3nbt s HIS 33 CO 0.31 -4.05 0.00 0.41 -2.47 0.00 0.00 174.74 168.94 3nbt n GLY 34 N 3.37 0.43 0.15 1.59 0.00 -1.26 -4.98 105.19 104.48 3nbt n GLY 34 Ca 0.13 -0.99 -0.14 0.00 0.00 0.00 0.00 46.02 45.02 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 -0.25-10.00 0.99 5.85 -1.77 -3.42 115.31 106.70 3nbt h LEU 35 Ca 0.00 0.01 -0.53 0.00 0.84 0.00 0.00 57.88 58.20 3nbt h LEU 35 Cb 0.16 0.07 0.10 0.00 0.37 0.00 0.00 40.66 41.36 3nbt h LEU 35 CO 0.00 -0.18 0.59 -0.36 -0.34 0.00 0.00 178.44 178.16 3nbt s PHE 36 N -6.15 2.59 -0.52 1.25 0.40 -1.26 -2.86 117.98 111.43 3nbt s PHE 36 Ca -0.14 1.41 0.00 0.00 -0.60 0.00 0.00 56.93 57.59 3nbt s PHE 36 Cb 0.05 -3.68 0.00 0.00 0.51 0.00 0.00 43.02 39.90 3nbt s PHE 36 CO 0.65 -2.36 0.00 0.41 0.70 0.00 0.00 175.22 174.62 3nbt n GLY 37 N 0.62 0.69 3.28 4.36 0.00 -0.25 -4.98 105.19 108.91 3nbt n GLY 37 Ca 0.07 -0.25 -0.23 0.00 0.00 0.00 0.00 46.02 45.62 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 -1.89 1.12 0.65 1.61 3.52 -1.13 -4.92 118.95 117.91 3nbt s ARG 38 Ca 0.00 -1.19 -0.13 0.00 -0.13 0.00 0.00 55.73 54.27 3nbt s ARG 38 Cb 0.00 -1.32 -0.01 0.00 -1.56 0.00 0.00 34.95 32.07 3nbt s ARG 38 CO 0.00 0.30 1.06 0.15 -0.81 0.00 0.00 175.30 176.00 3nbt s LYS 39 N -2.09 3.06 0.80 5.12 1.02 -1.26 -0.54 119.74 125.84 3nbt s LYS 39 Ca 0.08 1.12 -0.14 0.00 0.02 0.00 0.00 55.97 57.05 3nbt s LYS 39 Cb -0.09 -2.00 0.07 0.00 -0.52 0.00 0.00 37.83 35.29 3nbt s LYS 39 CO 0.04 -1.01 1.09 0.25 -0.92 0.00 0.00 175.35 174.80 3nbt n THR 40 N -2.59 1.98 -3.96 2.17 -2.24 -0.49 -3.74 114.28 105.40 3nbt n THR 40 Ca 0.08 -0.23 -0.30 0.00 -2.27 0.00 0.00 64.05 61.33 3nbt n THR 40 Cb 0.53 -1.13 0.01 0.00 -2.10 0.00 0.00 70.33 67.64 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 -0.44 0.19 3.38 0.00 -1.21 -4.80 105.19 103.03 3nbt n GLY 41 Ca 0.13 0.17 0.02 0.00 0.00 0.00 0.00 46.02 46.34 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 -4.56 1.18 -1.75 1.61 1.13 -1.25 -4.82 117.38 108.93 3nbt n GLN 42 Ca -0.02 -1.19 -0.42 0.00 -1.94 0.00 0.00 57.00 53.42 3nbt n GLN 42 Cb 0.55 -1.08 -0.03 0.00 0.11 0.00 0.00 30.24 29.79 3nbt n GLN 42 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 3nbt s ALA 43 N -0.65 3.36 0.46 -1.58 0.00 -1.26 -4.91 121.76 117.18 3nbt s ALA 43 Ca 0.06 1.05 -0.24 0.00 0.00 0.00 0.00 51.96 52.84 3nbt s ALA 43 Cb 0.04 -3.88 -0.08 0.00 0.00 0.00 0.00 23.12 19.19 3nbt s ALA 43 CO 0.05 -1.86 1.29 -2.30 0.00 0.00 0.00 175.76 172.94 3nbt n PRO 44 N 7.77 1.86 -0.50 0.00 -0.02 -1.26 -2.83 135.00 140.01 3nbt n PRO 44 Ca 0.22 0.67 0.00 0.00 -2.02 0.00 0.00 63.50 62.36 3nbt n PRO 44 Cb 0.43 -2.44 0.00 0.00 -0.02 0.00 0.00 33.50 31.46 3nbt n PRO 44 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3nbt n GLY 45 N 0.80 1.86 3.54 -1.23 0.00 -1.26 -4.97 105.19 103.93 3nbt n GLY 45 Ca 0.08 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.76 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 -3.45 2.87 -0.44 1.61 5.36 -1.13 -5.06 117.98 117.74 3nbt s PHE 46 Ca 0.00 -0.06 -0.16 0.00 -0.96 0.00 0.00 56.93 55.76 3nbt s PHE 46 Cb 0.00 -1.70 0.04 0.00 -0.34 0.00 0.00 43.02 41.02 3nbt s PHE 46 CO 0.00 0.26 0.36 0.99 -1.46 0.00 0.00 175.22 175.38 3nbt s THR 47 N -0.72 5.22 0.67 0.12 2.01 -1.26 -4.90 115.64 116.77 3nbt s THR 47 Ca 0.11 -0.76 -0.05 0.00 0.31 0.00 0.00 61.69 61.29 3nbt s THR 47 Cb -0.11 -4.02 0.05 0.00 0.01 0.00 0.00 72.50 68.43 3nbt s THR 47 CO 0.01 -0.43 0.97 -0.31 -0.69 0.00 0.00 174.62 174.16 3nbt s TYR 48 N 1.75 2.93 0.78 4.92 2.02 -1.26 -5.07 117.35 123.42 3nbt s TYR 48 Ca 0.06 0.39 -0.11 0.00 -0.37 0.00 0.00 57.07 57.03 3nbt s TYR 48 Cb -0.21 -3.09 0.06 0.00 -0.40 0.00 0.00 41.96 38.33 3nbt s TYR 48 CO 0.09 -1.28 1.09 0.95 -1.57 0.00 0.00 175.55 174.83 3nbt s THR 49 N -3.15 3.31 0.38 -0.71 -4.23 -1.26 -4.80 115.64 105.18 3nbt s THR 49 Ca 0.59 0.42 0.06 0.00 -1.18 0.00 0.00 61.69 61.58 3nbt s THR 49 Cb -0.11 -3.10 0.23 0.00 1.34 0.00 0.00 72.50 70.86 3nbt s THR 49 CO 0.44 -0.56 1.99 0.44 -0.54 0.00 0.00 174.62 176.39 3nbt h ASP 50 N -1.06 0.49 0.00 3.99 3.45 -1.97 0.51 116.42 121.83 3nbt h ASP 50 Ca -0.46 -0.04 -0.00 0.00 0.43 0.00 0.00 57.03 56.96 3nbt h ASP 50 Cb 1.25 -0.12 0.00 0.00 -0.56 0.00 0.00 39.33 39.90 3nbt h ASP 50 CO 0.57 0.43 -0.00 0.00 -1.57 0.00 0.00 179.24 178.67 3nbt h ALA 51 N 1.65 -0.00 -0.10 3.45 0.00 -1.87 0.34 119.26 122.72 3nbt h ALA 51 Ca 0.14 -0.09 -0.10 0.00 0.00 0.00 0.00 54.91 54.86 3nbt h ALA 51 Cb 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 3nbt h ALA 51 CO -0.02 -0.41 -0.38 -0.97 0.00 0.00 0.00 179.25 177.47 3nbt h ASN 52 N -0.18 0.22 0.61 0.00 -0.00 -1.83 -0.47 115.58 113.91 3nbt h ASN 52 Ca -0.00 -0.08 -0.08 0.00 -0.00 0.00 0.00 56.30 56.14 3nbt h ASN 52 Cb 0.18 -0.06 -0.01 0.00 -0.00 0.00 0.00 38.32 38.43 3nbt h ASN 52 CO 0.00 0.58 -0.38 0.50 -0.00 0.00 0.00 177.43 178.14 3nbt h LYS 53 N 0.18 0.00 -0.19 6.67 3.64 -0.61 -3.20 116.57 123.06 3nbt h LYS 53 Ca 0.02 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.40 3nbt h LYS 53 Cb 0.76 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.58 3nbt h LYS 53 CO 0.06 0.38 0.00 0.09 -2.27 0.00 0.00 179.45 177.70 3nbt n ASN 54 N -3.75 2.44 -0.23 4.20 3.02 0.08 -4.64 115.26 116.39 3nbt n ASN 54 Ca -0.01 -1.90 0.16 0.00 -0.03 0.00 0.00 54.58 52.80 3nbt n ASN 54 Cb 0.46 -0.12 0.47 0.00 -0.61 0.00 0.00 39.78 39.97 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 1.29 0.48 0.00 3.52 1.63 -1.16 -3.45 116.57 118.88 3nbt h LYS 55 Ca 0.00 -0.03 0.00 0.00 -0.85 0.00 0.00 60.65 59.77 3nbt h LYS 55 Cb 0.59 -0.11 0.00 0.00 -0.60 0.00 0.00 32.23 32.12 3nbt h LYS 55 CO 0.00 0.32 0.00 0.41 -3.45 0.00 0.00 179.45 176.73 3nbt n GLY 56 N -1.49 2.82 3.83 5.01 0.00 -1.26 -5.02 105.19 109.08 3nbt n GLY 56 Ca 0.17 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.90 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 -1.76 2.57 -0.19 -0.61 -5.25 -1.26 -4.74 121.20 109.96 3nbt s ILE 57 Ca 0.00 0.18 -0.08 0.00 -0.99 0.00 0.00 60.65 59.76 3nbt s ILE 57 Cb 0.00 -3.03 -0.04 0.00 2.95 0.00 0.00 42.46 42.33 3nbt s ILE 57 CO 0.00 -0.24 0.08 -0.89 -1.79 0.00 0.00 174.94 172.10 3nbt s THR 58 N -3.32 4.97 -0.05 8.37 2.01 -1.26 -1.40 115.64 124.95 3nbt s THR 58 Ca 0.62 0.03 -0.30 0.00 0.31 0.00 0.00 61.69 62.35 3nbt s THR 58 Cb -0.13 -3.25 -0.05 0.00 0.01 0.00 0.00 72.50 69.08 3nbt s THR 58 CO 0.52 0.45 1.41 0.26 -0.69 0.00 0.00 174.62 176.57 3nbt s TRP 59 N 0.38 2.71 0.35 4.92 0.23 0.29 -4.72 118.94 123.11 3nbt s TRP 59 Ca 0.04 0.77 -0.17 0.00 -2.03 0.00 0.00 56.10 54.71 3nbt s TRP 59 Cb -0.12 -3.66 0.04 0.00 0.03 0.00 0.00 33.47 29.76 3nbt s TRP 59 CO -0.00 -2.48 0.76 -1.59 0.96 0.00 0.00 176.95 174.60 3nbt s LYS 60 N 2.91 2.08 0.21 4.98 -2.85 -1.26 -1.09 119.74 124.73 3nbt s LYS 60 Ca 0.63 -1.30 -0.13 0.00 -1.00 0.00 0.00 55.97 54.17 3nbt s LYS 60 Cb -0.29 0.62 0.25 0.00 -2.06 0.00 0.00 37.83 36.34 3nbt s LYS 60 CO 0.24 -0.97 1.63 0.93 0.10 0.00 0.00 175.35 177.28 3nbt h GLU 61 N 2.01 0.00 -0.12 1.78 3.07 -1.98 0.25 114.58 119.59 3nbt h GLU 61 Ca -0.28 -0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.57 3nbt h GLU 61 Cb 1.25 -0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 29.15 3nbt h GLU 61 CO 0.35 0.00 0.04 1.05 -1.40 0.00 0.00 179.01 179.05 3nbt h GLU 62 N 0.00 0.18 -0.43 2.33 9.09 -1.97 0.53 114.58 124.31 3nbt h GLU 62 Ca 0.31 -0.04 -0.07 0.00 0.05 0.00 0.00 59.36 59.61 3nbt h GLU 62 Cb 0.47 -0.03 -0.02 0.00 -1.65 0.00 0.00 28.75 27.53 3nbt h GLU 62 CO -0.66 0.31 -0.01 1.79 0.05 0.00 0.00 179.01 180.49 3nbt h THR 63 N 0.02 1.26 -0.77 -1.06 1.35 -1.74 -2.56 112.91 109.41 3nbt h THR 63 Ca 0.04 -1.05 -0.05 0.00 -0.55 0.00 0.00 66.41 64.80 3nbt h THR 63 Cb 0.20 1.09 -0.03 0.00 -1.73 0.00 0.00 68.15 67.67 3nbt h THR 63 CO -0.00 0.36 0.29 -0.07 -0.25 0.00 0.00 175.52 175.84 3nbt h LEU 64 N 0.60 1.08 -0.89 3.87 3.38 -0.47 -0.13 115.31 122.75 3nbt h LEU 64 Ca 0.12 -0.18 0.04 0.00 0.09 0.00 0.00 57.88 57.95 3nbt h LEU 64 Cb 0.50 -0.28 -0.06 0.00 0.09 0.00 0.00 40.66 40.92 3nbt h LEU 64 CO 0.02 0.97 0.57 0.24 0.09 0.00 0.00 178.44 180.34 3nbt h MET 65 N 1.12 1.06 -0.04 1.13 2.86 -0.71 -0.15 114.93 120.20 3nbt h MET 65 Ca 0.25 -0.06 -0.22 0.00 -2.06 0.00 0.00 59.70 57.61 3nbt h MET 65 Cb 0.24 -0.24 0.02 0.00 0.06 0.00 0.00 31.60 31.68 3nbt h MET 65 CO -0.02 0.70 -0.85 1.49 1.06 0.00 0.00 176.91 179.30 3nbt h GLU 66 N 1.10 0.65 0.24 1.72 4.81 -1.08 -3.19 114.58 118.82 3nbt h GLU 66 Ca 0.37 -0.64 -0.01 0.00 -0.13 0.00 0.00 59.36 58.94 3nbt h GLU 66 Cb 0.05 0.17 0.00 0.00 0.63 0.00 0.00 28.75 29.60 3nbt h GLU 66 CO -0.13 1.24 -0.11 -0.92 -0.73 0.00 0.00 179.01 178.36 3nbt h TYR 67 N 0.30 -0.30 0.00 0.92 3.20 -0.74 -2.93 116.97 117.41 3nbt h TYR 67 Ca -0.09 -0.01 0.00 0.00 3.14 0.00 0.00 58.73 61.77 3nbt h TYR 67 Cb 1.51 0.10 0.00 0.00 1.54 0.00 0.00 36.73 39.88 3nbt h TYR 67 CO 0.11 -0.06 0.00 1.28 -1.64 0.00 0.00 178.16 177.85 3nbt n LEU 68 N -5.15 0.42 0.09 2.82 4.77 -0.09 -0.90 117.00 118.95 3nbt n LEU 68 Ca -0.09 0.66 -0.18 0.00 -0.03 0.00 0.00 56.01 56.37 3nbt n LEU 68 Cb 0.20 -0.68 -0.11 0.00 -2.33 0.00 0.00 43.42 40.51 3nbt n LEU 68 CO 0.33 -0.71 0.01 -0.08 -1.33 0.00 0.00 177.39 175.61 3nbt h GLU 69 N 0.00 0.45 -0.88 3.23 4.81 -1.50 -3.43 114.58 117.26 3nbt h GLU 69 Ca 0.00 -0.61 -0.03 0.00 -0.13 0.00 0.00 59.36 58.59 3nbt h GLU 69 Cb 0.10 0.20 -0.19 0.00 0.63 0.00 0.00 28.75 29.50 3nbt h GLU 69 CO 0.00 1.25 -0.40 1.21 -0.73 0.00 0.00 179.01 180.34 3nbt s ASN 70 N -7.25 -1.35 0.14 1.04 3.84 -0.48 -5.06 114.94 105.83 3nbt s ASN 70 Ca -0.07 -0.70 -0.18 0.00 0.21 0.00 0.00 52.86 52.12 3nbt s ASN 70 Cb 0.07 1.73 0.03 0.00 -0.55 0.00 0.00 41.25 42.53 3nbt s ASN 70 CO 0.90 -0.15 1.72 -0.65 -2.79 0.00 0.00 177.10 176.14 3nbt h PRO 71 N 6.71 0.13 -0.32 0.43 0.11 -1.30 -1.22 132.00 136.55 3nbt h PRO 71 Ca 0.04 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 66.11 3nbt h PRO 71 Cb 1.19 -0.03 -0.02 0.00 0.11 0.00 0.00 31.00 32.25 3nbt h PRO 71 CO 0.07 0.09 0.09 0.87 -0.21 0.00 0.00 178.00 178.91 3nbt h LYS 72 N 0.13 0.46 -0.11 1.05 1.79 -1.87 0.17 116.57 118.20 3nbt h LYS 72 Ca 0.14 -0.06 -0.18 0.00 -2.18 0.00 0.00 60.65 58.37 3nbt h LYS 72 Cb 0.16 -0.08 0.01 0.00 -1.58 0.00 0.00 32.23 30.74 3nbt h LYS 72 CO -0.20 0.42 -0.63 -0.22 -1.08 0.00 0.00 179.45 177.74 3nbt h LYS 73 N 0.46 0.61 -0.39 3.15 3.64 -1.84 -1.93 116.57 120.26 3nbt h LYS 73 Ca 0.11 -0.52 -0.13 0.00 -1.27 0.00 0.00 60.65 58.85 3nbt h LYS 73 Cb 0.15 0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.08 3nbt h LYS 73 CO -0.01 1.14 -0.25 -0.92 -2.27 0.00 0.00 179.45 177.14 3nbt h TYR 74 N 0.25 1.00 -2.57 1.91 3.20 -0.83 -3.36 116.97 116.57 3nbt h TYR 74 Ca -0.05 -0.27 -0.60 0.00 3.14 0.00 0.00 58.73 60.96 3nbt h TYR 74 Cb 1.27 -0.22 -0.40 0.00 1.54 0.00 0.00 36.73 38.91 3nbt h TYR 74 CO 0.11 1.05 -0.76 -0.89 -1.64 0.00 0.00 178.16 176.03 3nbt n ILE 75 N -4.19 0.65 -1.61 1.81 5.41 0.57 -5.09 119.36 116.91 3nbt n ILE 75 Ca -0.02 -4.41 -0.49 0.00 1.00 0.00 0.00 62.75 58.84 3nbt n ILE 75 Cb 0.46 -1.99 -0.04 0.00 -0.71 0.00 0.00 39.64 37.36 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 1.93 1.45 0.00 0.38 -0.02 -0.73 -1.38 135.00 136.64 3nbt n PRO 76 Ca 0.25 0.52 0.00 0.00 -2.02 0.00 0.00 63.50 62.25 3nbt n PRO 76 Cb 0.42 -2.12 0.00 0.00 -0.02 0.00 0.00 33.50 31.78 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 2.35 0.66 3.76 -1.23 0.00 -1.26 -4.80 105.19 104.67 3nbt n GLY 77 Ca 0.15 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.81 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 -2.18 2.65 -0.09 2.61 -1.32 -0.48 -4.82 115.64 112.00 3nbt s THR 78 Ca 0.00 0.43 0.02 0.00 -1.21 0.00 0.00 61.69 60.93 3nbt s THR 78 Cb 0.00 -3.19 0.01 0.00 -1.51 0.00 0.00 72.50 67.81 3nbt s THR 78 CO 0.00 -0.06 -0.14 -0.54 -2.21 0.00 0.00 174.62 171.67 3nbt s LYS 79 N -3.13 2.05 0.15 7.08 -0.14 -1.26 -4.93 119.74 119.55 3nbt s LYS 79 Ca 0.74 -0.51 0.13 0.00 -1.36 0.00 0.00 55.97 54.96 3nbt s LYS 79 Cb -0.32 -1.72 -0.09 0.00 -1.68 0.00 0.00 37.83 34.02 3nbt s LYS 79 CO 0.36 -0.02 1.17 0.52 -0.76 0.00 0.00 175.35 176.62 3nbt h MET 80 N 7.25 0.00 -5.60 1.68 2.86 -1.97 -3.47 114.93 115.67 3nbt h MET 80 Ca -0.30 0.00 -0.53 0.00 -2.06 0.00 0.00 59.70 56.81 3nbt h MET 80 Cb 1.18 0.00 -0.14 0.00 0.06 0.00 0.00 31.60 32.70 3nbt h MET 80 CO 0.48 0.59 -0.67 0.96 1.06 0.00 0.00 176.91 179.33 3nbt s ILE 81 N -2.84 1.78 -0.18 -1.22 -4.36 -1.26 -4.81 121.20 108.30 3nbt s ILE 81 Ca 0.01 -2.13 -0.35 0.00 -0.26 0.00 0.00 60.65 57.92 3nbt s ILE 81 Cb 0.09 -2.55 -0.16 0.00 1.25 0.00 0.00 42.46 41.09 3nbt s ILE 81 CO 0.79 -0.24 1.06 0.33 0.24 0.00 0.00 174.94 177.12 3nbt n PHE 82 N -0.66 0.92 -0.63 1.37 7.35 -1.26 -4.83 117.46 119.72 3nbt n PHE 82 Ca -0.05 0.89 0.00 0.00 -0.76 0.00 0.00 57.45 57.53 3nbt n PHE 82 Cb 0.64 -1.75 0.00 0.00 0.35 0.00 0.00 39.48 38.72 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 2.12 1.35 0.00 3.13 0.00 -1.26 -5.13 120.51 120.72 3nbt n ALA 83 Ca 0.20 -0.66 0.00 0.00 0.00 0.00 0.00 53.44 52.98 3nbt n ALA 83 Cb 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.46 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 -0.18 1.80 2.96 0.00 0.00 -1.26 -5.05 105.19 103.47 3nbt n GLY 84 Ca 0.00 -2.16 -0.29 0.00 0.00 0.00 0.00 46.02 43.57 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 -1.50 1.41 -0.04 -0.61 1.01 -1.26 -5.06 121.20 115.16 3nbt s ILE 85 Ca 0.00 -0.74 -0.26 0.00 0.00 0.00 0.00 60.65 59.65 3nbt s ILE 85 Cb 0.00 -1.47 -0.21 0.00 0.01 0.00 0.00 42.46 40.79 3nbt s ILE 85 CO 0.00 0.24 1.20 0.50 0.00 0.00 0.00 174.94 176.88 3nbt h LYS 86 N 8.05 0.01 -6.49 2.79 3.64 -1.98 -3.45 116.57 119.15 3nbt h LYS 86 Ca -0.29 -0.01 -0.53 0.00 -1.27 0.00 0.00 60.65 58.55 3nbt h LYS 86 Cb 1.11 0.00 0.03 0.00 -0.41 0.00 0.00 32.23 32.96 3nbt h LYS 86 CO 0.46 0.57 1.04 0.15 -2.27 0.00 0.00 179.45 179.40 3nbt s LYS 87 N -3.99 4.17 0.19 1.90 1.02 -1.26 -4.90 119.74 116.87 3nbt s LYS 87 Ca -0.16 2.45 -0.10 0.00 0.02 0.00 0.00 55.97 58.18 3nbt s LYS 87 Cb 0.01 -3.57 0.11 0.00 -0.52 0.00 0.00 37.83 33.87 3nbt s LYS 87 CO 0.68 -0.78 1.76 -0.22 -0.92 0.00 0.00 175.35 175.88 3nbt h LYS 88 N 8.36 1.02 -0.40 1.68 3.64 -2.00 -2.08 116.57 126.78 3nbt h LYS 88 Ca -0.44 -0.17 0.03 0.00 -1.27 0.00 0.00 60.65 58.80 3nbt h LYS 88 Cb 1.21 -0.17 -0.03 0.00 -0.41 0.00 0.00 32.23 32.82 3nbt h LYS 88 CO 0.94 0.83 0.20 1.15 -2.27 0.00 0.00 179.45 180.30 3nbt h THR 89 N 0.97 0.97 -0.03 1.00 2.02 -1.99 -0.18 112.91 115.68 3nbt h THR 89 Ca 0.23 -0.14 0.01 0.00 0.77 0.00 0.00 66.41 67.28 3nbt h THR 89 Cb 0.18 0.54 -0.01 0.00 -1.74 0.00 0.00 68.15 67.11 3nbt h THR 89 CO -0.02 0.07 -0.02 -0.08 0.37 0.00 0.00 175.52 175.84 3nbt h GLU 90 N 0.40 -0.03 -0.92 6.66 4.81 -1.89 -1.09 114.58 122.52 3nbt h GLU 90 Ca 0.17 0.00 0.03 0.00 -0.13 0.00 0.00 59.36 59.43 3nbt h GLU 90 Cb 0.08 0.01 -0.05 0.00 0.63 0.00 0.00 28.75 29.42 3nbt h GLU 90 CO -0.12 -0.02 0.60 0.00 -0.73 0.00 0.00 179.01 178.74 3nbt h ARG 91 N -0.03 1.14 -0.18 1.92 3.08 -1.09 -0.11 114.38 119.11 3nbt h ARG 91 Ca 0.02 -0.07 0.00 0.00 0.07 0.00 0.00 59.98 60.00 3nbt h ARG 91 Cb 0.06 -0.26 -0.01 0.00 0.08 0.00 0.00 29.97 29.84 3nbt h ARG 91 CO -0.05 0.75 0.12 0.93 -1.07 0.00 0.00 179.97 180.66 3nbt h GLU 92 N 1.18 0.24 -0.61 0.04 5.08 -0.59 0.45 114.58 120.36 3nbt h GLU 92 Ca 0.36 -0.02 -0.03 0.00 -1.00 0.00 0.00 59.36 58.67 3nbt h GLU 92 Cb -0.03 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.14 3nbt h GLU 92 CO -0.11 0.17 0.26 -0.44 -1.00 0.00 0.00 179.01 177.88 3nbt h ASP 93 N 0.25 0.83 -0.37 1.42 3.45 -0.80 0.05 116.42 121.25 3nbt h ASP 93 Ca 0.07 -0.16 -0.00 0.00 0.43 0.00 0.00 57.03 57.36 3nbt h ASP 93 Cb -0.02 -0.22 -0.02 0.00 -0.56 0.00 0.00 39.33 38.51 3nbt h ASP 93 CO -0.01 0.76 0.22 0.25 -1.57 0.00 0.00 179.24 178.89 3nbt h LEU 94 N 0.85 0.44 -1.24 1.55 5.85 -0.76 -2.02 115.31 119.97 3nbt h LEU 94 Ca 0.21 -0.06 -0.06 0.00 0.84 0.00 0.00 57.88 58.81 3nbt h LEU 94 Cb 0.18 -0.11 -0.01 0.00 0.37 0.00 0.00 40.66 41.09 3nbt h LEU 94 CO -0.02 0.37 -0.13 0.40 -0.34 0.00 0.00 178.44 178.72 3nbt h ILE 95 N 0.48 1.21 0.29 4.05 2.04 -0.57 -0.89 117.51 124.11 3nbt h ILE 95 Ca 0.13 -0.91 -0.01 0.00 1.00 0.00 0.00 64.86 65.06 3nbt h ILE 95 Cb 0.01 1.19 0.00 0.00 -0.74 0.00 0.00 36.82 37.28 3nbt h ILE 95 CO -0.02 0.29 -0.14 0.00 0.00 0.00 0.00 178.15 178.28 3nbt h ALA 96 N 1.53 -0.38 -0.89 1.87 0.00 -0.56 -0.68 119.26 120.15 3nbt h ALA 96 Ca 0.07 -0.13 0.10 0.00 0.00 0.00 0.00 54.91 54.95 3nbt h ALA 96 Cb 0.44 0.15 -0.06 0.00 0.00 0.00 0.00 17.79 18.31 3nbt h ALA 96 CO 0.03 -0.65 0.57 -0.92 0.00 0.00 0.00 179.25 178.28 3nbt h TYR 97 N -0.52 0.93 -0.24 0.00 3.20 -1.04 -1.99 116.97 117.32 3nbt h TYR 97 Ca -0.04 0.03 -0.14 0.00 3.14 0.00 0.00 58.73 61.72 3nbt h TYR 97 Cb 0.38 -0.30 -0.01 0.00 1.54 0.00 0.00 36.73 38.34 3nbt h TYR 97 CO -0.02 0.42 -0.42 -0.07 -1.64 0.00 0.00 178.16 176.43 3nbt h LEU 98 N 0.86 0.61 -1.24 2.82 3.38 -0.84 0.38 115.31 121.28 3nbt h LEU 98 Ca 0.42 -0.28 -0.07 0.00 0.09 0.00 0.00 57.88 58.03 3nbt h LEU 98 Cb 0.44 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 3nbt h LEU 98 CO -0.18 0.96 -0.29 0.50 0.09 0.00 0.00 178.44 179.52 3nbt h LYS 99 N 0.47 0.15 0.00 1.13 3.64 -0.39 -1.88 116.57 119.70 3nbt h LYS 99 Ca 0.04 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 3nbt h LYS 99 Cb 0.93 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.74 3nbt h LYS 99 CO 0.08 0.43 -0.14 -0.22 -2.27 0.00 0.00 179.45 177.34 3nbt h LYS 100 N 0.14 0.00 -0.99 1.90 3.11 -1.20 -3.33 116.57 116.19 3nbt h LYS 100 Ca 0.02 0.00 0.10 0.00 -2.81 0.00 0.00 60.65 57.96 3nbt h LYS 100 Cb 0.58 0.00 -0.08 0.00 -1.00 0.00 0.00 32.23 31.74 3nbt h LYS 100 CO 0.04 0.00 0.62 0.00 -2.81 0.00 0.00 179.45 177.31 3nbt h ALA 101 N -1.00 1.45 -0.32 5.00 0.00 -0.30 -2.01 119.26 122.08 3nbt h ALA 101 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.92 3nbt h ALA 101 Cb 0.14 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.70 3nbt h ALA 101 CO 0.00 0.28 0.00 0.25 0.00 0.00 0.00 179.25 179.78 3nbt n THR 102 N -4.59 0.52 -1.94 0.00 -2.24 -0.71 -4.13 114.28 101.19 3nbt n THR 102 Ca 0.17 -0.46 -0.19 0.00 -2.27 0.00 0.00 64.05 61.31 3nbt n THR 102 Cb 0.30 0.15 0.05 0.00 -2.10 0.00 0.00 70.33 68.73 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 0.44 4.43 0.00 3.42 5.15 -0.76 -5.05 115.26 122.90 3nbt n ASN 103 Ca 0.11 -3.78 0.00 0.00 -0.60 0.00 0.00 54.58 50.31 3nbt n ASN 103 Cb 0.32 -0.38 0.00 0.00 -0.53 0.00 0.00 39.78 39.19 3nbt n ASN 103 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04