#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 0.10 1.61 -1.08 -1.26 -4.94 116.67 117.42 3nbt s ASP 2 Ca 0.00 -0.46 -0.24 0.00 -0.52 0.00 0.00 52.55 51.33 3nbt s ASP 2 Cb 0.00 -2.37 -0.11 0.00 -1.46 0.00 0.00 42.92 38.98 3nbt s ASP 2 CO 0.00 -1.00 1.70 0.58 0.52 0.00 0.00 175.17 176.97 3nbt h VAL 3 N 5.95 0.76 0.23 1.11 2.07 -2.06 -0.36 116.25 123.94 3nbt h VAL 3 Ca -0.26 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.27 3nbt h VAL 3 Cb 1.09 0.76 -0.03 0.00 -1.52 0.00 0.00 31.29 31.58 3nbt h VAL 3 CO 1.00 0.00 -0.35 -0.33 0.02 0.00 0.00 177.57 177.91 3nbt h GLU 4 N -0.20 -0.62 -0.68 1.57 4.39 -2.00 -1.23 114.58 115.81 3nbt h GLU 4 Ca 0.02 0.04 0.12 0.00 0.34 0.00 0.00 59.36 59.89 3nbt h GLU 4 Cb 0.22 0.14 -0.09 0.00 -0.10 0.00 0.00 28.75 28.92 3nbt h GLU 4 CO -0.06 -0.41 0.23 -0.22 -1.16 0.00 0.00 179.01 177.38 3nbt h LYS 5 N -0.64 0.36 0.00 2.33 1.63 -1.96 -0.19 116.57 118.09 3nbt h LYS 5 Ca 0.00 -0.02 -0.03 0.00 -0.85 0.00 0.00 60.65 59.75 3nbt h LYS 5 Cb 0.63 -0.08 -0.00 0.00 -0.60 0.00 0.00 32.23 32.17 3nbt h LYS 5 CO -0.14 0.24 -0.15 0.78 -3.45 0.00 0.00 179.45 176.73 3nbt h GLY 6 N 0.37 0.00 1.01 5.01 0.00 -0.46 -2.67 103.07 106.33 3nbt h GLY 6 Ca 0.36 0.00 -0.09 0.00 0.00 0.00 0.00 47.33 47.60 3nbt h GLY 6 CO -0.39 0.00 -0.08 1.70 0.00 0.00 0.00 176.54 177.77 3nbt h LYS 7 N 0.00 0.85 -0.71 4.80 3.64 0.15 -0.47 116.57 124.82 3nbt h LYS 7 Ca -0.00 -0.31 0.00 0.00 -1.27 0.00 0.00 60.65 59.07 3nbt h LYS 7 Cb 0.28 -0.06 -0.04 0.00 -0.41 0.00 0.00 32.23 32.01 3nbt h LYS 7 CO 0.02 0.94 0.46 0.87 -2.27 0.00 0.00 179.45 179.47 3nbt h LYS 8 N 0.68 0.95 -0.02 1.90 1.57 -1.30 0.04 116.57 120.39 3nbt h LYS 8 Ca 0.12 -0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 58.83 3nbt h LYS 8 Cb 0.61 -0.21 -0.00 0.00 0.08 0.00 0.00 32.23 32.71 3nbt h LYS 8 CO 0.04 0.64 0.00 0.82 -0.57 0.00 0.00 179.45 180.38 3nbt h ILE 9 N 0.97 1.25 -0.26 1.86 2.04 -1.28 -1.95 117.51 120.13 3nbt h ILE 9 Ca 0.26 -0.74 0.04 0.00 1.00 0.00 0.00 64.86 65.41 3nbt h ILE 9 Cb -0.09 1.71 -0.03 0.00 -0.74 0.00 0.00 36.82 37.66 3nbt h ILE 9 CO -0.05 0.20 0.05 0.15 0.00 0.00 0.00 178.15 178.50 3nbt h PHE 10 N -0.26 0.09 -0.69 1.37 3.57 -0.59 0.69 116.94 121.12 3nbt h PHE 10 Ca 0.01 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.58 3nbt h PHE 10 Cb 0.32 -0.00 -0.05 0.00 2.79 0.00 0.00 35.95 39.00 3nbt h PHE 10 CO 0.03 0.02 0.40 0.28 -2.23 0.00 0.00 178.31 176.81 3nbt h VAL 11 N 0.15 0.99 -0.02 1.41 2.07 -0.98 0.64 116.25 120.52 3nbt h VAL 11 Ca 0.12 -0.25 -0.24 0.00 0.82 0.00 0.00 66.70 67.15 3nbt h VAL 11 Cb 0.12 0.19 0.01 0.00 -1.52 0.00 0.00 31.29 30.09 3nbt h VAL 11 CO -0.16 0.13 -0.95 -0.61 0.02 0.00 0.00 177.57 176.01 3nbt h GLN 12 N 0.74 0.55 0.00 1.57 4.15 -0.91 -3.36 115.11 117.85 3nbt h GLN 12 Ca 0.30 -0.57 0.00 0.00 0.77 0.00 0.00 58.65 59.16 3nbt h GLN 12 Cb 0.16 0.15 0.00 0.00 0.21 0.00 0.00 27.48 28.01 3nbt h GLN 12 CO -0.17 1.19 -0.46 1.63 -1.93 0.00 0.00 178.83 179.09 3nbt n LYS 13 N -3.81 3.98 0.00 1.69 5.02 0.20 -4.85 118.16 120.38 3nbt n LYS 13 Ca -0.08 -0.01 0.00 0.00 -2.02 0.00 0.00 58.31 56.20 3nbt n LYS 13 Cb 0.84 -0.91 0.00 0.00 -0.02 0.00 0.00 35.03 34.93 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 1.66 -0.13 0.00 0.00 -1.11 0.73 119.26 120.41 3nbt h ALA 15 Ca 0.00 0.14 0.04 0.00 0.00 0.00 0.00 54.91 55.08 3nbt h ALA 15 Cb 0.76 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 3nbt h ALA 15 CO 0.00 -0.29 0.24 -0.56 0.00 0.00 0.00 179.25 178.64 3nbt h GLN 16 N 0.52 0.00 0.00 0.00 -0.00 -1.86 -2.97 115.11 110.80 3nbt h GLN 16 Ca 0.61 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 59.26 3nbt h GLN 16 Cb 1.15 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.63 3nbt h GLN 16 CO -0.49 0.00 -0.68 0.00 -0.00 0.00 0.00 178.83 177.66 3nbt s HIS 18 N -1.70 1.18 0.10 0.00 3.76 -0.11 -1.15 115.29 117.37 3nbt s HIS 18 Ca -0.00 -0.37 0.08 0.00 -0.15 0.00 0.00 55.06 54.62 3nbt s HIS 18 Cb 0.00 -0.70 -0.04 0.00 1.11 0.00 0.00 32.58 32.96 3nbt s HIS 18 CO 0.02 0.03 -0.13 0.95 -0.85 0.00 0.00 174.74 174.76 3nbt s THR 19 N -0.91 3.18 -0.09 1.30 -4.23 -1.26 -4.37 115.64 109.27 3nbt s THR 19 Ca 0.01 -1.32 0.07 0.00 -1.18 0.00 0.00 61.69 59.27 3nbt s THR 19 Cb -0.08 -2.47 -0.10 0.00 1.34 0.00 0.00 72.50 71.19 3nbt s THR 19 CO 0.01 0.13 0.02 1.33 -0.54 0.00 0.00 174.62 175.58 3nbt n VAL 20 N 0.80 0.59 -1.67 2.29 0.24 -1.26 0.42 118.33 119.75 3nbt n VAL 20 Ca -0.14 -0.36 -0.35 0.00 -2.04 0.00 0.00 64.34 61.45 3nbt n VAL 20 Cb 0.52 -0.78 0.07 0.00 -1.47 0.00 0.00 33.84 32.19 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 -2.21 2.50 0.21 7.34 1.03 -1.26 -2.92 118.70 123.40 3nbt s GLU 21 Ca -0.05 1.73 -0.32 0.00 0.03 0.00 0.00 54.97 56.36 3nbt s GLU 21 Cb 0.03 -1.88 -0.13 0.00 -0.80 0.00 0.00 34.13 31.35 3nbt s GLU 21 CO 0.35 -1.55 1.66 1.17 -1.33 0.00 0.00 175.26 175.56 3nbt n LYS 22 N -2.31 2.58 -0.65 -4.83 4.81 -1.26 -0.36 118.16 116.14 3nbt n LYS 22 Ca 0.13 0.93 0.00 0.00 -0.87 0.00 0.00 58.31 58.50 3nbt n LYS 22 Cb 0.50 -2.74 0.00 0.00 0.02 0.00 0.00 35.03 32.81 3nbt n LYS 22 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3nbt n GLY 23 N 3.56 1.24 3.62 3.14 0.00 -1.26 -4.99 105.19 110.50 3nbt n GLY 23 Ca 0.15 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.38 3.84 -0.02 0.00 0.52 -4.97 105.19 102.18 3nbt n GLY 24 Ca 0.00 -0.36 -0.32 0.00 0.00 0.00 0.00 46.02 45.33 3nbt n GLY 24 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3nbt s LYS 25 N -3.45 3.94 0.38 1.61 -2.85 -1.26 -4.77 119.74 113.34 3nbt s LYS 25 Ca 0.73 0.98 -0.19 0.00 -1.00 0.00 0.00 55.97 56.50 3nbt s LYS 25 Cb -0.33 -2.13 -0.10 0.00 -2.06 0.00 0.00 37.83 33.20 3nbt s LYS 25 CO 0.50 -0.28 0.86 -1.01 0.10 0.00 0.00 175.35 175.53 3nbt s HIS 26 N -2.58 3.34 0.00 1.78 3.76 -1.26 -4.28 115.29 116.05 3nbt s HIS 26 Ca 0.59 1.45 0.00 0.00 -0.15 0.00 0.00 55.06 56.96 3nbt s HIS 26 Cb -0.10 -2.72 0.00 0.00 1.11 0.00 0.00 32.58 30.87 3nbt s HIS 26 CO 0.30 -0.02 0.00 1.63 -0.85 0.00 0.00 174.74 175.80 3nbt n LYS 27 N -0.51 0.61 -0.26 1.40 5.02 -1.26 -4.96 118.16 118.20 3nbt n LYS 27 Ca 0.05 0.00 -0.05 0.00 -2.02 0.00 0.00 58.31 56.30 3nbt n LYS 27 Cb 0.54 0.00 0.06 0.00 -0.02 0.00 0.00 35.03 35.61 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 1.17 -1.82 -0.18 2.02 -1.83 -3.43 112.91 108.84 3nbt h THR 28 Ca 0.00 -0.33 -0.50 0.00 0.77 0.00 0.00 66.41 66.35 3nbt h THR 28 Cb 0.00 0.14 -0.04 0.00 -1.74 0.00 0.00 68.15 66.51 3nbt h THR 28 CO 0.00 0.17 -0.45 -0.83 0.37 0.00 0.00 175.52 174.78 3nbt s GLY 29 N -2.86 1.82 0.52 2.16 0.00 -0.30 -5.00 107.32 103.66 3nbt s GLY 29 Ca -0.13 -1.69 -0.20 0.00 0.00 0.00 0.00 44.72 42.71 3nbt s GLY 29 CO 0.77 -1.60 1.08 2.56 0.00 0.00 0.00 173.10 175.91 3nbt s PRO 30 N -4.00 3.56 0.46 2.90 0.04 -1.26 -4.66 135.00 132.04 3nbt s PRO 30 Ca 0.41 1.47 -0.25 0.00 0.04 0.00 0.00 61.00 62.67 3nbt s PRO 30 Cb -0.05 -2.05 -0.08 0.00 0.04 0.00 0.00 34.50 32.36 3nbt s PRO 30 CO 0.26 -0.65 1.42 1.21 0.04 0.00 0.00 177.00 179.28 3nbt s ASN 31 N -1.93 5.84 -0.06 6.66 3.84 -1.26 -4.39 114.94 123.63 3nbt s ASN 31 Ca 0.70 2.91 0.20 0.00 0.21 0.00 0.00 52.86 56.88 3nbt s ASN 31 Cb -0.20 -2.65 0.69 0.00 -0.55 0.00 0.00 41.25 38.54 3nbt s ASN 31 CO 0.24 -1.20 1.59 0.18 -2.79 0.00 0.00 177.10 175.13 3nbt n LEU 32 N -0.24 4.43 -4.71 3.21 4.77 0.17 -4.89 117.00 119.73 3nbt n LEU 32 Ca 0.05 -2.25 -0.42 0.00 -0.03 0.00 0.00 56.01 53.36 3nbt n LEU 32 Cb 0.42 -0.54 -0.03 0.00 -2.33 0.00 0.00 43.42 40.94 3nbt n LEU 32 CO 0.58 0.89 1.29 -2.28 -1.33 0.00 0.00 177.39 176.55 3nbt s HIS 33 N -1.47 2.90 -0.41 -1.77 2.46 -1.15 -2.16 115.29 113.69 3nbt s HIS 33 Ca 0.50 0.49 0.00 0.00 0.47 0.00 0.00 55.06 56.52 3nbt s HIS 33 Cb 0.30 -4.00 0.00 0.00 -0.13 0.00 0.00 32.58 28.75 3nbt s HIS 33 CO 0.29 -3.77 0.00 0.41 -2.47 0.00 0.00 174.74 169.20 3nbt n GLY 34 N 3.86 0.36 0.36 1.59 0.00 -1.26 -4.97 105.19 105.13 3nbt n GLY 34 Ca 0.15 -0.76 -0.17 0.00 0.00 0.00 0.00 46.02 45.24 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 -0.81 -9.51 0.99 5.85 -1.83 -3.39 115.31 106.62 3nbt h LEU 35 Ca -0.10 0.05 -0.53 0.00 0.84 0.00 0.00 57.88 58.13 3nbt h LEU 35 Cb 0.82 0.24 0.04 0.00 0.37 0.00 0.00 40.66 42.13 3nbt h LEU 35 CO 0.13 -0.51 1.10 0.49 -0.34 0.00 0.00 178.44 179.31 3nbt n PHE 36 N -5.46 2.61 -0.24 1.25 3.01 -1.26 -1.61 117.46 115.76 3nbt n PHE 36 Ca -0.12 -0.13 0.00 0.00 1.01 0.00 0.00 57.45 58.21 3nbt n PHE 36 Cb 0.35 -2.72 0.00 0.00 -0.01 0.00 0.00 39.48 37.10 3nbt n PHE 36 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3nbt n GLY 37 N 4.21 0.93 3.84 1.37 0.00 0.46 -5.02 105.19 110.99 3nbt n GLY 37 Ca 0.18 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.58 3.17 0.64 1.61 3.52 -0.63 -4.85 118.95 121.82 3nbt s ARG 38 Ca 0.00 -0.52 -0.15 0.00 -0.13 0.00 0.00 55.73 54.94 3nbt s ARG 38 Cb 0.00 -2.91 -0.02 0.00 -1.56 0.00 0.00 34.95 30.47 3nbt s ARG 38 CO 0.00 0.61 1.07 0.21 -0.81 0.00 0.00 175.30 176.38 3nbt s LYS 39 N -2.24 3.07 0.56 5.12 2.47 -1.26 -1.29 119.74 126.16 3nbt s LYS 39 Ca 0.30 1.21 -0.21 0.00 -1.56 0.00 0.00 55.97 55.71 3nbt s LYS 39 Cb -0.12 -2.00 -0.04 0.00 -1.46 0.00 0.00 37.83 34.21 3nbt s LYS 39 CO 0.22 -1.01 1.34 0.95 0.16 0.00 0.00 175.35 177.01 3nbt s THR 40 N -2.54 2.11 -1.31 3.43 -4.23 -0.18 -3.39 115.64 109.53 3nbt s THR 40 Ca 0.63 0.08 -0.06 0.00 -1.18 0.00 0.00 61.69 61.16 3nbt s THR 40 Cb -0.17 -3.04 0.01 0.00 1.34 0.00 0.00 72.50 70.64 3nbt s THR 40 CO 0.42 -0.00 1.10 0.61 -0.54 0.00 0.00 174.62 176.21 3nbt n GLY 41 N 0.74 -0.48 0.00 3.99 0.00 -1.22 -4.74 105.19 103.48 3nbt n GLY 41 Ca 0.11 0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.33 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 -4.69 1.60 -1.96 1.61 1.13 -1.22 -4.79 117.38 109.07 3nbt n GLN 42 Ca -0.10 -1.15 -0.42 0.00 -1.94 0.00 0.00 57.00 53.39 3nbt n GLN 42 Cb 0.60 -1.00 -0.03 0.00 0.11 0.00 0.00 30.24 29.92 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 3.42 0.17 -1.58 0.00 -1.26 -4.92 121.76 116.94 3nbt s ALA 43 Ca 0.00 0.83 -0.34 0.00 0.00 0.00 0.00 51.96 52.45 3nbt s ALA 43 Cb 0.00 -3.82 -0.14 0.00 0.00 0.00 0.00 23.12 19.16 3nbt s ALA 43 CO 0.00 -1.73 1.56 -2.30 0.00 0.00 0.00 175.76 173.29 3nbt n PRO 44 N 7.51 2.13 -0.65 0.00 -0.02 -1.26 -2.65 135.00 140.04 3nbt n PRO 44 Ca 0.19 0.77 0.00 0.00 -2.02 0.00 0.00 63.50 62.44 3nbt n PRO 44 Cb 0.44 -2.52 0.00 0.00 -0.02 0.00 0.00 33.50 31.39 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 3.27 0.76 3.32 -1.23 0.00 -1.26 -5.02 105.19 105.04 3nbt n GLY 45 Ca 0.16 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.86 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 -2.77 2.59 -0.50 1.61 5.36 -1.09 -5.06 117.98 118.12 3nbt s PHE 46 Ca 0.00 -0.67 -0.21 0.00 -0.96 0.00 0.00 56.93 55.08 3nbt s PHE 46 Cb 0.00 -1.68 0.04 0.00 -0.34 0.00 0.00 43.02 41.04 3nbt s PHE 46 CO 0.00 -0.19 0.73 0.99 -1.46 0.00 0.00 175.22 175.29 3nbt s THR 47 N -0.03 4.72 0.74 0.12 2.01 -1.26 -4.89 115.64 117.04 3nbt s THR 47 Ca -0.06 -0.10 -0.06 0.00 0.31 0.00 0.00 61.69 61.78 3nbt s THR 47 Cb -0.15 -4.35 0.09 0.00 0.01 0.00 0.00 72.50 68.11 3nbt s THR 47 CO 0.05 -0.84 1.04 -0.31 -0.69 0.00 0.00 174.62 173.86 3nbt s TYR 48 N 3.07 2.45 0.64 4.92 2.02 -1.26 -5.08 117.35 124.12 3nbt s TYR 48 Ca 0.22 0.25 -0.12 0.00 -0.37 0.00 0.00 57.07 57.05 3nbt s TYR 48 Cb -0.16 -3.27 -0.02 0.00 -0.40 0.00 0.00 41.96 38.11 3nbt s TYR 48 CO 0.16 -1.62 1.04 0.95 -1.57 0.00 0.00 175.55 174.51 3nbt s THR 49 N -3.29 4.30 0.47 -0.71 -4.23 -1.26 -4.82 115.64 106.10 3nbt s THR 49 Ca 0.63 0.81 0.12 0.00 -1.18 0.00 0.00 61.69 62.08 3nbt s THR 49 Cb -0.09 -3.60 0.28 0.00 1.34 0.00 0.00 72.50 70.44 3nbt s THR 49 CO 0.45 -0.91 2.09 0.44 -0.54 0.00 0.00 174.62 176.16 3nbt h ASP 50 N -0.31 0.23 0.20 3.99 3.45 -1.98 0.82 116.42 122.82 3nbt h ASP 50 Ca -0.44 -0.00 -0.01 0.00 0.43 0.00 0.00 57.03 57.00 3nbt h ASP 50 Cb 1.20 -0.06 0.00 0.00 -0.56 0.00 0.00 39.33 39.92 3nbt h ASP 50 CO 0.59 0.16 -0.10 0.00 -1.57 0.00 0.00 179.24 178.33 3nbt h ALA 51 N 1.86 -0.27 -0.46 3.45 0.00 -1.87 -0.06 119.26 121.90 3nbt h ALA 51 Ca 0.09 -0.14 -0.12 0.00 0.00 0.00 0.00 54.91 54.74 3nbt h ALA 51 Cb 0.05 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3nbt h ALA 51 CO -0.02 -0.54 -0.18 -0.97 0.00 0.00 0.00 179.25 177.54 3nbt h ASN 52 N -0.49 0.96 -0.81 0.00 -0.00 -1.82 -1.38 115.58 112.05 3nbt h ASN 52 Ca -0.03 -0.39 0.07 0.00 -0.00 0.00 0.00 56.30 55.96 3nbt h ASN 52 Cb 0.37 -0.26 -0.06 0.00 -0.00 0.00 0.00 38.32 38.36 3nbt h ASN 52 CO 0.04 1.13 0.48 0.50 -0.00 0.00 0.00 177.43 179.58 3nbt h LYS 53 N 0.78 0.83 -0.34 6.67 3.64 -0.78 -3.11 116.57 124.26 3nbt h LYS 53 Ca 0.11 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.44 3nbt h LYS 53 Cb 0.74 -0.19 0.00 0.00 -0.41 0.00 0.00 32.23 32.37 3nbt h LYS 53 CO 0.06 0.55 0.00 0.09 -2.27 0.00 0.00 179.45 177.88 3nbt n ASN 54 N -4.69 4.19 -0.17 4.20 5.03 -0.04 -4.59 115.26 119.19 3nbt n ASN 54 Ca 0.12 -2.90 0.06 0.00 0.87 0.00 0.00 54.58 52.73 3nbt n ASN 54 Cb 0.20 -0.55 0.35 0.00 -1.02 0.00 0.00 39.78 38.76 3nbt n ASN 54 CO 0.00 0.00 0.00 0.50 -1.83 0.00 0.00 177.26 175.93 3nbt h LYS 55 N 2.33 0.75 -0.26 3.52 1.63 -1.18 -3.47 116.57 119.89 3nbt h LYS 55 Ca 0.00 -0.05 -0.11 0.00 -0.85 0.00 0.00 60.65 59.64 3nbt h LYS 55 Cb 1.49 -0.17 -0.04 0.00 -0.60 0.00 0.00 32.23 32.90 3nbt h LYS 55 CO 0.26 0.50 -0.10 0.41 -3.45 0.00 0.00 179.45 177.06 3nbt n GLY 56 N -1.45 0.79 3.82 5.01 0.00 -1.26 -5.04 105.19 107.07 3nbt n GLY 56 Ca 0.10 -0.59 -0.22 0.00 0.00 0.00 0.00 46.02 45.31 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 -2.14 2.93 -0.17 -0.61 -5.25 -1.26 -4.91 121.20 109.78 3nbt s ILE 57 Ca 0.00 -1.47 -0.05 0.00 -0.99 0.00 0.00 60.65 58.14 3nbt s ILE 57 Cb 0.00 -3.05 -0.03 0.00 2.95 0.00 0.00 42.46 42.33 3nbt s ILE 57 CO 0.00 -0.09 0.01 -0.89 -1.79 0.00 0.00 174.94 172.18 3nbt s THR 58 N -2.43 4.25 0.04 8.37 2.01 -1.26 -1.01 115.64 125.61 3nbt s THR 58 Ca 0.43 -0.22 -0.31 0.00 0.31 0.00 0.00 61.69 61.90 3nbt s THR 58 Cb -0.03 -2.90 -0.07 0.00 0.01 0.00 0.00 72.50 69.52 3nbt s THR 58 CO 0.26 0.47 1.45 0.26 -0.69 0.00 0.00 174.62 176.36 3nbt s TRP 59 N 0.50 2.86 0.34 4.92 0.23 -0.42 -4.72 118.94 122.65 3nbt s TRP 59 Ca -0.00 0.75 -0.17 0.00 -2.03 0.00 0.00 56.10 54.65 3nbt s TRP 59 Cb -0.14 -3.73 0.06 0.00 0.03 0.00 0.00 33.47 29.70 3nbt s TRP 59 CO 0.02 -2.72 0.86 -1.59 0.96 0.00 0.00 176.95 174.48 3nbt s LYS 60 N 2.15 2.02 0.14 4.98 -2.85 -1.26 -0.40 119.74 124.52 3nbt s LYS 60 Ca 0.66 -1.31 -0.31 0.00 -1.00 0.00 0.00 55.97 54.01 3nbt s LYS 60 Cb -0.34 0.56 -0.09 0.00 -2.06 0.00 0.00 37.83 35.90 3nbt s LYS 60 CO 0.28 -0.95 1.53 0.93 0.10 0.00 0.00 175.35 177.24 3nbt h GLU 61 N 2.00 -0.22 -0.20 1.78 3.07 -1.98 -0.13 114.58 118.90 3nbt h GLU 61 Ca -0.32 0.01 -0.00 0.00 -0.50 0.00 0.00 59.36 58.55 3nbt h GLU 61 Cb 1.24 0.05 -0.01 0.00 -0.84 0.00 0.00 28.75 29.19 3nbt h GLU 61 CO 0.40 -0.15 0.10 1.05 -1.40 0.00 0.00 179.01 179.02 3nbt h GLU 62 N -0.23 0.28 -0.74 2.33 9.09 -1.97 -0.14 114.58 123.20 3nbt h GLU 62 Ca 0.10 -0.04 -0.04 0.00 0.05 0.00 0.00 59.36 59.44 3nbt h GLU 62 Cb 0.50 -0.05 -0.03 0.00 -1.65 0.00 0.00 28.75 27.52 3nbt h GLU 62 CO -0.71 0.28 0.29 1.79 0.05 0.00 0.00 179.01 180.71 3nbt h THR 63 N 0.21 1.25 -0.29 -1.06 1.35 -1.79 -2.62 112.91 109.95 3nbt h THR 63 Ca 0.07 -0.79 -0.12 0.00 -0.55 0.00 0.00 66.41 65.01 3nbt h THR 63 Cb 0.08 0.39 -0.01 0.00 -1.73 0.00 0.00 68.15 66.88 3nbt h THR 63 CO -0.01 0.32 -0.32 -0.07 -0.25 0.00 0.00 175.52 175.19 3nbt h LEU 64 N 1.06 0.65 -1.04 3.87 3.38 -0.92 -1.61 115.31 120.70 3nbt h LEU 64 Ca 0.25 -0.26 0.01 0.00 0.09 0.00 0.00 57.88 57.97 3nbt h LEU 64 Cb 0.21 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 40.73 3nbt h LEU 64 CO -0.02 0.93 0.65 0.24 0.09 0.00 0.00 178.44 180.33 3nbt h MET 65 N 0.53 1.28 0.13 1.13 2.86 -0.72 0.35 114.93 120.50 3nbt h MET 65 Ca 0.06 -0.08 -0.29 0.00 -2.06 0.00 0.00 59.70 57.33 3nbt h MET 65 Cb 0.82 -0.29 0.03 0.00 0.06 0.00 0.00 31.60 32.22 3nbt h MET 65 CO 0.07 0.85 -1.23 1.49 1.06 0.00 0.00 176.91 179.15 3nbt h GLU 66 N 1.32 0.60 0.14 1.72 4.81 -1.34 -3.07 114.58 118.76 3nbt h GLU 66 Ca 0.36 -0.82 -0.01 0.00 -0.13 0.00 0.00 59.36 58.76 3nbt h GLU 66 Cb -0.14 0.28 0.00 0.00 0.63 0.00 0.00 28.75 29.52 3nbt h GLU 66 CO -0.08 1.37 -0.07 -0.92 -0.73 0.00 0.00 179.01 178.58 3nbt h TYR 67 N 0.22 -0.18 0.00 0.92 3.20 -1.11 -2.87 116.97 117.15 3nbt h TYR 67 Ca -0.19 -0.00 -0.00 0.00 3.14 0.00 0.00 58.73 61.67 3nbt h TYR 67 Cb 1.91 0.06 -0.00 0.00 1.54 0.00 0.00 36.73 40.24 3nbt h TYR 67 CO 0.12 0.02 -0.02 -0.07 -1.64 0.00 0.00 178.16 176.58 3nbt h LEU 68 N -0.36 0.00 -0.65 2.82 3.38 -1.05 0.11 115.31 119.57 3nbt h LEU 68 Ca -0.02 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.81 3nbt h LEU 68 Cb 0.28 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 3nbt h LEU 68 CO 0.03 0.02 -0.41 -0.08 0.09 0.00 0.00 178.44 178.09 3nbt h GLU 69 N 0.00 0.58 -0.78 1.13 4.81 -1.40 -3.41 114.58 115.51 3nbt h GLU 69 Ca -0.00 -0.30 0.01 0.00 -0.13 0.00 0.00 59.36 58.94 3nbt h GLU 69 Cb 0.16 0.01 -0.19 0.00 0.63 0.00 0.00 28.75 29.35 3nbt h GLU 69 CO 0.00 0.89 -0.34 1.21 -0.73 0.00 0.00 179.01 180.05 3nbt s ASN 70 N -6.86 -1.21 0.15 1.04 3.84 -0.64 -5.07 114.94 106.20 3nbt s ASN 70 Ca -0.08 -0.46 -0.22 0.00 0.21 0.00 0.00 52.86 52.31 3nbt s ASN 70 Cb 0.12 1.59 0.04 0.00 -0.55 0.00 0.00 41.25 42.45 3nbt s ASN 70 CO 0.83 -0.15 1.62 -0.65 -2.79 0.00 0.00 177.10 175.96 3nbt h PRO 71 N 6.80 -0.24 0.00 0.43 0.11 -1.27 -2.38 132.00 135.45 3nbt h PRO 71 Ca 0.01 0.02 -0.01 0.00 0.11 0.00 0.00 66.00 66.13 3nbt h PRO 71 Cb 1.19 0.06 -0.00 0.00 0.11 0.00 0.00 31.00 32.36 3nbt h PRO 71 CO 0.06 -0.16 -0.02 0.87 -0.21 0.00 0.00 178.00 178.53 3nbt h LYS 72 N -0.25 0.00 0.21 1.05 1.57 -1.87 -0.86 116.57 116.42 3nbt h LYS 72 Ca 0.15 0.00 -0.31 0.00 -1.87 0.00 0.00 60.65 58.61 3nbt h LYS 72 Cb 0.48 0.00 0.04 0.00 0.08 0.00 0.00 32.23 32.83 3nbt h LYS 72 CO -0.43 0.02 -1.36 -0.22 -0.57 0.00 0.00 179.45 176.90 3nbt h LYS 73 N 0.00 0.54 -0.41 3.15 3.64 -1.83 -2.57 116.57 119.09 3nbt h LYS 73 Ca -0.00 -0.87 -0.15 0.00 -1.27 0.00 0.00 60.65 58.36 3nbt h LYS 73 Cb 0.42 0.32 -0.01 0.00 -0.41 0.00 0.00 32.23 32.55 3nbt h LYS 73 CO 0.00 1.41 -0.33 -0.92 -2.27 0.00 0.00 179.45 177.34 3nbt h TYR 74 N 0.13 1.13 -2.63 1.91 3.20 -1.14 -3.37 116.97 116.19 3nbt h TYR 74 Ca -0.23 -0.32 -0.60 0.00 3.14 0.00 0.00 58.73 60.72 3nbt h TYR 74 Cb 2.06 -0.24 -0.40 0.00 1.54 0.00 0.00 36.73 39.68 3nbt h TYR 74 CO 0.13 1.15 -0.79 -0.89 -1.64 0.00 0.00 178.16 176.12 3nbt n ILE 75 N -4.08 0.23 -1.62 1.81 5.41 -0.36 -5.09 119.36 115.66 3nbt n ILE 75 Ca -0.02 -4.18 -0.45 0.00 1.00 0.00 0.00 62.75 59.10 3nbt n ILE 75 Cb 0.52 -1.92 -0.02 0.00 -0.71 0.00 0.00 39.64 37.50 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 2.26 1.55 0.00 0.38 -0.02 -0.97 -1.73 135.00 136.47 3nbt n PRO 76 Ca 0.25 0.55 0.00 0.00 -2.02 0.00 0.00 63.50 62.28 3nbt n PRO 76 Cb 0.42 -2.04 0.00 0.00 -0.02 0.00 0.00 33.50 31.86 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 1.60 1.20 3.77 -1.23 0.00 -1.26 -4.80 105.19 104.46 3nbt n GLY 77 Ca 0.11 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.75 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 -2.39 2.83 -0.07 2.61 -1.32 -0.71 -4.82 115.64 111.78 3nbt s THR 78 Ca 0.00 0.64 0.05 0.00 -1.21 0.00 0.00 61.69 61.17 3nbt s THR 78 Cb 0.00 -3.33 -0.00 0.00 -1.51 0.00 0.00 72.50 67.66 3nbt s THR 78 CO 0.00 0.01 -0.22 -0.54 -2.21 0.00 0.00 174.62 171.66 3nbt s LYS 79 N -2.68 2.51 0.02 7.08 -0.14 -1.26 -4.92 119.74 120.35 3nbt s LYS 79 Ca 0.64 -0.79 0.13 0.00 -1.36 0.00 0.00 55.97 54.59 3nbt s LYS 79 Cb -0.32 -2.02 -0.18 0.00 -1.68 0.00 0.00 37.83 33.62 3nbt s LYS 79 CO 0.39 0.25 0.82 1.98 -0.76 0.00 0.00 175.35 178.03 3nbt h MET 80 N 6.43 0.00 -5.65 1.68 4.05 -1.98 -3.48 114.93 115.97 3nbt h MET 80 Ca -0.27 0.00 -0.57 0.00 -0.28 0.00 0.00 59.70 58.58 3nbt h MET 80 Cb 1.20 0.00 -0.14 0.00 -0.80 0.00 0.00 31.60 31.87 3nbt h MET 80 CO 0.47 0.49 -0.65 0.96 0.23 0.00 0.00 176.91 178.42 3nbt s ILE 81 N -2.73 1.88 -0.47 1.77 -4.36 -1.26 -4.83 121.20 111.21 3nbt s ILE 81 Ca -0.03 -2.10 -0.44 0.00 -0.26 0.00 0.00 60.65 57.83 3nbt s ILE 81 Cb 0.08 -2.73 -0.19 0.00 1.25 0.00 0.00 42.46 40.88 3nbt s ILE 81 CO 0.82 -0.14 1.51 0.33 0.24 0.00 0.00 174.94 177.70 3nbt n PHE 82 N -0.78 1.62 -0.32 1.37 7.35 -1.26 -4.84 117.46 120.60 3nbt n PHE 82 Ca -0.05 1.06 0.00 0.00 -0.76 0.00 0.00 57.45 57.70 3nbt n PHE 82 Cb 0.65 -2.08 0.00 0.00 0.35 0.00 0.00 39.48 38.40 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 3.84 1.68 0.00 3.13 0.00 -1.26 -5.12 120.51 122.78 3nbt n ALA 83 Ca 0.30 -0.77 0.00 0.00 0.00 0.00 0.00 53.44 52.97 3nbt n ALA 83 Cb -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.39 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 -0.29 2.84 3.05 0.00 0.00 -1.26 -5.05 105.19 104.49 3nbt n GLY 84 Ca 0.00 -2.02 -0.32 0.00 0.00 0.00 0.00 46.02 43.68 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 -2.11 1.95 0.03 -0.61 1.01 -1.26 -5.04 121.20 115.17 3nbt s ILE 85 Ca 0.00 -1.23 -0.31 0.00 0.00 0.00 0.00 60.65 59.11 3nbt s ILE 85 Cb 0.00 -1.96 -0.17 0.00 0.01 0.00 0.00 42.46 40.33 3nbt s ILE 85 CO 0.00 0.19 1.33 0.50 0.00 0.00 0.00 174.94 176.96 3nbt h LYS 86 N 7.89 -1.00 -6.29 2.79 3.64 -1.99 -3.45 116.57 118.16 3nbt h LYS 86 Ca -0.29 0.07 -0.62 0.00 -1.27 0.00 0.00 60.65 58.54 3nbt h LYS 86 Cb 1.09 0.23 0.02 0.00 -0.41 0.00 0.00 32.23 33.16 3nbt h LYS 86 CO 0.51 -0.65 1.06 1.17 -2.27 0.00 0.00 179.45 179.27 3nbt n LYS 87 N -5.48 2.13 -0.31 1.90 3.00 -1.26 -4.89 118.16 113.25 3nbt n LYS 87 Ca -0.14 0.78 -0.04 0.00 -0.00 0.00 0.00 58.31 58.92 3nbt n LYS 87 Cb 0.42 -2.61 0.08 0.00 0.00 0.00 0.00 35.03 32.91 3nbt n LYS 87 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.40 177.18 3nbt h LYS 88 N 8.80 1.12 -0.49 1.64 3.64 -2.00 -2.43 116.57 126.85 3nbt h LYS 88 Ca -0.48 -0.09 -0.09 0.00 -1.27 0.00 0.00 60.65 58.73 3nbt h LYS 88 Cb 1.27 -0.24 -0.02 0.00 -0.41 0.00 0.00 32.23 32.83 3nbt h LYS 88 CO 0.94 0.77 -0.05 1.15 -2.27 0.00 0.00 179.45 179.99 3nbt h THR 89 N 1.14 1.25 -0.55 1.00 2.02 -1.99 -1.62 112.91 114.17 3nbt h THR 89 Ca 0.30 -1.11 -0.03 0.00 0.77 0.00 0.00 66.41 66.34 3nbt h THR 89 Cb -0.09 0.93 -0.02 0.00 -1.74 0.00 0.00 68.15 67.23 3nbt h THR 89 CO -0.06 0.39 0.21 -0.33 0.37 0.00 0.00 175.52 176.10 3nbt h GLU 90 N 0.78 0.83 -0.31 6.66 5.08 -1.88 0.13 114.58 125.88 3nbt h GLU 90 Ca 0.14 -0.16 -0.04 0.00 -1.00 0.00 0.00 59.36 58.31 3nbt h GLU 90 Cb 0.54 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.64 3nbt h GLU 90 CO 0.03 0.73 0.03 0.00 -1.00 0.00 0.00 179.01 178.80 3nbt h ARG 91 N 0.76 0.46 -0.24 2.33 3.08 -1.17 -0.19 114.38 119.41 3nbt h ARG 91 Ca 0.18 -0.08 -0.07 0.00 0.07 0.00 0.00 59.98 60.08 3nbt h ARG 91 Cb 0.22 -0.07 -0.01 0.00 0.08 0.00 0.00 29.97 30.18 3nbt h ARG 91 CO -0.01 0.47 -0.12 0.93 -1.07 0.00 0.00 179.97 180.16 3nbt h GLU 92 N 0.45 0.50 -0.20 0.04 5.08 -0.52 -0.97 114.58 118.96 3nbt h GLU 92 Ca 0.10 -0.22 -0.02 0.00 -1.00 0.00 0.00 59.36 58.22 3nbt h GLU 92 Cb 0.25 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.48 3nbt h GLU 92 CO 0.00 0.77 0.06 -0.44 -1.00 0.00 0.00 179.01 178.40 3nbt h ASP 93 N 0.21 0.29 -0.48 1.42 3.45 -0.60 -0.98 116.42 119.74 3nbt h ASP 93 Ca 0.05 -0.21 0.05 0.00 0.43 0.00 0.00 57.03 57.35 3nbt h ASP 93 Cb 0.62 -0.08 -0.05 0.00 -0.56 0.00 0.00 39.33 39.27 3nbt h ASP 93 CO 0.04 0.43 0.22 0.25 -1.57 0.00 0.00 179.24 178.61 3nbt h LEU 94 N 0.14 0.30 -0.95 1.55 5.85 -1.03 -1.15 115.31 120.01 3nbt h LEU 94 Ca 0.06 0.04 -0.06 0.00 0.84 0.00 0.00 57.88 58.76 3nbt h LEU 94 Cb 0.24 -0.02 -0.03 0.00 0.37 0.00 0.00 40.66 41.23 3nbt h LEU 94 CO -0.00 0.21 0.12 0.40 -0.34 0.00 0.00 178.44 178.83 3nbt h ILE 95 N 0.44 1.24 -0.70 4.05 2.04 -1.00 -0.74 117.51 122.84 3nbt h ILE 95 Ca 0.22 -0.88 -0.05 0.00 1.00 0.00 0.00 64.86 65.15 3nbt h ILE 95 Cb 0.16 0.68 -0.03 0.00 -0.74 0.00 0.00 36.82 36.88 3nbt h ILE 95 CO -0.17 0.33 0.25 0.00 0.00 0.00 0.00 178.15 178.55 3nbt h ALA 96 N 1.28 1.13 -0.13 1.87 0.00 -0.45 0.19 119.26 123.15 3nbt h ALA 96 Ca 0.18 -0.20 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 3nbt h ALA 96 Cb 0.33 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 3nbt h ALA 96 CO 0.00 0.61 0.03 -0.92 0.00 0.00 0.00 179.25 178.98 3nbt h TYR 97 N 1.02 0.22 -0.88 0.00 3.20 -0.51 -2.15 116.97 117.87 3nbt h TYR 97 Ca 0.23 -0.02 0.00 0.00 3.14 0.00 0.00 58.73 62.08 3nbt h TYR 97 Cb 0.24 -0.06 -0.04 0.00 1.54 0.00 0.00 36.73 38.40 3nbt h TYR 97 CO 0.02 0.35 0.55 -0.07 -1.64 0.00 0.00 178.16 177.37 3nbt h LEU 98 N 0.01 1.04 -1.00 2.82 3.38 -0.86 0.24 115.31 120.94 3nbt h LEU 98 Ca 0.04 -0.05 0.05 0.00 0.09 0.00 0.00 57.88 58.01 3nbt h LEU 98 Cb 0.25 -0.26 -0.06 0.00 0.09 0.00 0.00 40.66 40.67 3nbt h LEU 98 CO -0.00 0.78 0.65 0.50 0.09 0.00 0.00 178.44 180.46 3nbt h LYS 99 N 1.20 1.18 0.22 1.13 3.64 -0.40 0.12 116.57 123.67 3nbt h LYS 99 Ca 0.32 -0.07 -0.01 0.00 -1.27 0.00 0.00 60.65 59.62 3nbt h LYS 99 Cb -0.08 -0.27 0.00 0.00 -0.41 0.00 0.00 32.23 31.47 3nbt h LYS 99 CO -0.06 0.78 -0.10 -0.22 -2.27 0.00 0.00 179.45 177.57 3nbt h LYS 100 N 1.22 -0.28 -0.10 1.90 1.63 -0.59 -3.29 116.57 117.05 3nbt h LYS 100 Ca 0.42 0.02 -0.10 0.00 -0.85 0.00 0.00 60.65 60.13 3nbt h LYS 100 Cb 0.09 0.06 -0.01 0.00 -0.60 0.00 0.00 32.23 31.77 3nbt h LYS 100 CO -0.15 0.00 -0.38 0.00 -3.45 0.00 0.00 179.45 175.47 3nbt h ALA 101 N -0.72 1.17 0.00 5.00 0.00 -0.48 -2.58 119.26 121.65 3nbt h ALA 101 Ca -0.03 -0.39 0.00 0.00 0.00 0.00 0.00 54.91 54.49 3nbt h ALA 101 Cb 0.42 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.12 3nbt h ALA 101 CO 0.05 0.56 -0.23 0.25 0.00 0.00 0.00 179.25 179.88 3nbt n THR 102 N -4.05 0.48 0.92 0.00 -2.24 0.41 -3.50 114.28 106.31 3nbt n THR 102 Ca -0.01 -0.27 0.10 0.00 -2.27 0.00 0.00 64.05 61.60 3nbt n THR 102 Cb 0.46 -0.41 -0.12 0.00 -2.10 0.00 0.00 70.33 68.16 3nbt n THR 102 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 3nbt n ASN 103 N -2.17 0.93 0.00 3.42 3.02 -1.18 -5.09 115.26 114.19 3nbt n ASN 103 Ca 0.05 -0.93 0.06 0.00 -0.03 0.00 0.00 54.58 53.72 3nbt n ASN 103 Cb 0.43 1.06 0.35 0.00 -0.61 0.00 0.00 39.78 41.00 3nbt n ASN 103 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02