#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jbi s ALA 2 N 0.00 0.55 1.12 1.79 0.00 -1.26 -5.17 121.76 118.79 1jbi s ALA 2 Ca 0.00 -1.03 -0.18 0.00 0.00 0.00 0.00 51.96 50.75 1jbi s ALA 2 Cb 0.00 0.18 0.25 0.00 0.00 0.00 0.00 23.12 23.55 1jbi s ALA 2 CO 0.00 -0.23 1.17 -1.25 0.00 0.00 0.00 175.76 175.45 1jbi s PRO 3 N -2.97 -0.55 -0.25 0.00 0.04 -1.26 -4.90 135.00 125.11 1jbi s PRO 3 Ca 0.00 -0.14 -0.06 0.00 0.04 0.00 0.00 61.00 60.84 1jbi s PRO 3 Cb 0.00 -1.68 -0.01 0.00 0.04 0.00 0.00 34.50 32.85 1jbi s PRO 3 CO -0.05 -3.25 0.04 0.42 0.04 0.00 0.00 177.00 174.20 1jbi s ILE 4 N -3.27 3.97 -0.44 0.56 1.09 -0.21 -4.92 121.20 117.98 1jbi s ILE 4 Ca 0.71 -0.39 -0.27 0.00 -1.10 0.00 0.00 60.65 59.61 1jbi s ILE 4 Cb -0.08 -2.90 0.02 0.00 -1.06 0.00 0.00 42.46 38.45 1jbi s ILE 4 CO 0.55 0.30 0.98 0.00 -0.10 0.00 0.00 174.94 176.67 1jbi s ALA 5 N 1.55 3.27 0.25 9.38 0.00 -1.26 -0.99 121.76 133.96 1jbi s ALA 5 Ca 0.05 -0.60 0.04 0.00 0.00 0.00 0.00 51.96 51.45 1jbi s ALA 5 Cb -0.15 -3.68 -0.03 0.00 0.00 0.00 0.00 23.12 19.25 1jbi s ALA 5 CO 0.01 -1.97 0.38 0.96 0.00 0.00 0.00 175.76 175.15 1jbi s ILE 6 N 3.86 5.24 -0.73 0.00 -5.25 -0.25 -4.93 121.20 119.14 1jbi s ILE 6 Ca 0.40 -0.85 0.02 0.00 -0.99 0.00 0.00 60.65 59.24 1jbi s ILE 6 Cb -0.10 -3.84 0.14 0.00 2.95 0.00 0.00 42.46 41.61 1jbi s ILE 6 CO 0.25 -0.34 0.80 1.07 -1.79 0.00 0.00 174.94 174.94 1jbi n THR 7 N -1.35 0.66 -0.96 8.37 5.66 -1.26 -4.05 114.28 121.34 1jbi n THR 7 Ca -0.08 -0.27 -0.05 0.00 -3.05 0.00 0.00 64.05 60.60 1jbi n THR 7 Cb 0.56 -0.54 -0.02 0.00 -1.55 0.00 0.00 70.33 68.78 1jbi n THR 7 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 1jbi n PHE 9 N -1.62 0.00 -1.70 0.00 7.35 -1.26 -4.60 117.46 115.63 1jbi n PHE 9 Ca -0.05 0.00 -0.43 0.00 -0.76 0.00 0.00 57.45 56.21 1jbi n PHE 9 Cb 0.40 0.00 -0.03 0.00 0.35 0.00 0.00 39.48 40.20 1jbi n PHE 9 CO 0.00 0.00 0.00 2.41 -0.76 0.00 0.00 176.76 178.41 1jbi n THR 10 N -1.02 0.22 -2.58 -2.13 -1.04 -1.26 -4.83 114.28 101.64 1jbi n THR 10 Ca 0.00 -0.04 -0.22 0.00 -2.04 0.00 0.00 64.05 61.75 1jbi n THR 10 Cb 0.01 -2.04 0.06 0.00 -1.82 0.00 0.00 70.33 66.55 1jbi n THR 10 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 1jbi s ARG 11 N 2.12 2.29 0.00 -2.82 0.52 -1.26 -1.08 118.95 118.72 1jbi s ARG 11 Ca 0.80 -0.82 0.02 0.00 -0.52 0.00 0.00 55.73 55.20 1jbi s ARG 11 Cb -0.51 -2.42 0.06 0.00 0.52 0.00 0.00 34.95 32.61 1jbi s ARG 11 CO 0.36 -0.96 1.04 0.41 0.02 0.00 0.00 175.30 176.17 1jbi n GLY 12 N -2.53 -0.54 0.28 -3.53 0.00 0.05 -2.23 105.19 96.69 1jbi n GLY 12 Ca 0.10 -0.01 -0.11 0.00 0.00 0.00 0.00 46.02 46.01 1jbi n GLY 12 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 1jbi h LEU 13 N 0.00 0.97 -0.33 0.99 3.38 -1.54 -3.18 115.31 115.61 1jbi h LEU 13 Ca 0.00 -0.37 -0.18 0.00 0.09 0.00 0.00 57.88 57.42 1jbi h LEU 13 Cb 0.03 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 40.49 1jbi h LEU 13 CO 0.00 1.15 -0.84 0.44 0.09 0.00 0.00 178.44 179.27 1jbi h ASP 14 N 0.81 0.08 -3.52 -0.43 5.19 -1.77 -3.42 116.42 113.36 1jbi h ASP 14 Ca 0.10 -0.06 -0.62 0.00 -0.62 0.00 0.00 57.03 55.83 1jbi h ASP 14 Cb 0.79 -0.02 -0.40 0.00 0.18 0.00 0.00 39.33 39.88 1jbi h ASP 14 CO 0.07 0.88 -0.73 -0.63 -3.12 0.00 0.00 179.24 175.71 1jbi s ILE 15 N -3.14 1.67 -0.08 0.35 1.01 -1.20 -4.93 121.20 114.87 1jbi s ILE 15 Ca -0.01 -2.10 0.16 0.00 0.00 0.00 0.00 60.65 58.70 1jbi s ILE 15 Cb 0.11 -2.23 0.32 0.00 0.01 0.00 0.00 42.46 40.67 1jbi s ILE 15 CO 0.80 -0.68 1.15 0.54 0.00 0.00 0.00 174.94 176.75 1jbi n ARG 16 N 4.30 0.65 -1.45 2.79 1.74 -1.26 -4.78 116.66 118.64 1jbi n ARG 16 Ca 0.02 -2.26 -0.29 0.00 -0.77 0.00 0.00 57.85 54.55 1jbi n ARG 16 Cb 0.40 -0.79 0.12 0.00 -1.02 0.00 0.00 32.46 31.17 1jbi n ARG 16 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 1jbi s LYS 17 N -1.36 1.49 0.23 5.56 -0.14 -1.26 -4.84 119.74 119.42 1jbi s LYS 17 Ca 0.28 0.55 -0.07 0.00 -1.36 0.00 0.00 55.97 55.37 1jbi s LYS 17 Cb 0.29 -1.86 0.36 0.00 -1.68 0.00 0.00 37.83 34.95 1jbi s LYS 17 CO -0.08 -2.02 1.73 1.49 -0.76 0.00 0.00 175.35 175.72 1jbi h GLU 18 N -1.37 0.40 -2.36 1.68 4.57 -1.96 -3.20 114.58 112.33 1jbi h GLU 18 Ca -0.49 -0.02 -0.05 0.00 -1.18 0.00 0.00 59.36 57.61 1jbi h GLU 18 Cb 1.30 -0.09 -0.24 0.00 -0.16 0.00 0.00 28.75 29.55 1jbi h GLU 18 CO 0.59 0.26 -0.17 -1.59 -1.18 0.00 0.00 179.01 176.92 1jbi s LYS 19 N -6.06 0.52 -0.03 1.92 0.00 -1.26 -0.89 119.74 113.94 1jbi s LYS 19 Ca -0.13 1.00 0.01 0.00 0.00 0.00 0.00 55.97 56.85 1jbi s LYS 19 Cb 0.19 0.10 0.02 0.00 0.00 0.00 0.00 37.83 38.14 1jbi s LYS 19 CO 0.75 -0.16 -0.01 0.00 0.00 0.00 0.00 175.35 175.93 1jbi s ALA 20 N 1.63 0.38 -0.11 0.59 0.00 0.07 -5.01 121.76 119.31 1jbi s ALA 20 Ca -0.09 0.10 -0.16 0.00 0.00 0.00 0.00 51.96 51.81 1jbi s ALA 20 Cb -0.07 -0.31 -0.05 0.00 0.00 0.00 0.00 23.12 22.69 1jbi s ALA 20 CO -0.16 -0.04 0.39 -0.51 0.00 0.00 0.00 175.76 175.44 1jbi s ASP 21 N 0.88 6.61 0.02 0.00 1.01 -1.26 -0.54 116.67 123.38 1jbi s ASP 21 Ca -0.09 0.72 0.03 0.00 0.71 0.00 0.00 52.55 53.92 1jbi s ASP 21 Cb -0.13 -2.24 -0.02 0.00 1.01 0.00 0.00 42.92 41.55 1jbi s ASP 21 CO -0.01 0.10 -0.09 0.68 0.21 0.00 0.00 175.17 176.05 1jbi s VAL 22 N 0.25 0.73 -0.13 -1.27 -7.23 -0.09 -1.05 120.40 111.61 1jbi s VAL 22 Ca 0.22 -0.72 -0.03 0.00 -1.81 0.00 0.00 61.98 59.63 1jbi s VAL 22 Cb -0.15 -0.67 -0.03 0.00 0.56 0.00 0.00 36.38 36.09 1jbi s VAL 22 CO 0.08 -0.03 -0.00 -0.76 -0.31 0.00 0.00 175.10 174.08 1jbi s LEU 23 N -0.84 3.49 -0.76 1.32 2.01 -0.16 -0.47 118.68 123.28 1jbi s LEU 23 Ca -0.01 0.03 -0.04 0.00 0.01 0.00 0.00 54.13 54.12 1jbi s LEU 23 Cb -0.06 -1.83 0.19 0.00 0.01 0.00 0.00 46.19 44.50 1jbi s LEU 23 CO 0.00 0.26 0.61 0.00 1.01 0.00 0.00 176.35 178.24 1jbi s PRO 25 N -0.53 3.96 0.00 0.00 0.04 -1.26 -0.68 135.00 136.53 1jbi s PRO 25 Ca 0.21 2.08 0.00 0.00 0.04 0.00 0.00 61.00 63.33 1jbi s PRO 25 Cb -0.14 -2.72 0.00 0.00 0.04 0.00 0.00 34.50 31.68 1jbi s PRO 25 CO -0.07 -0.48 0.00 0.41 0.04 0.00 0.00 177.00 176.90 1jbi n GLY 26 N 0.66 -0.27 0.18 0.56 0.00 -1.26 -4.56 105.19 100.49 1jbi n GLY 26 Ca 0.04 -1.83 0.08 0.00 0.00 0.00 0.00 46.02 44.30 1jbi n GLY 26 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1jbi h GLY 27 N 0.00 0.00 -6.59 -0.02 0.00 -1.89 -3.31 103.07 91.26 1jbi h GLY 27 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 47.33 46.91 1jbi h GLY 27 CO 0.00 0.00 -1.13 0.00 0.00 0.00 0.00 176.54 175.41 1jbi s PRO 29 N -3.55 -1.19 -0.74 0.00 0.04 -1.26 -4.66 135.00 123.64 1jbi s PRO 29 Ca 0.21 -0.03 -0.12 0.00 0.04 0.00 0.00 61.00 61.10 1jbi s PRO 29 Cb -0.02 -1.60 -0.10 0.00 0.04 0.00 0.00 34.50 32.82 1jbi s PRO 29 CO 0.88 -3.70 1.92 1.28 0.04 0.00 0.00 177.00 177.42 1jbi n LEU 30 N -4.76 4.03 -0.11 -3.56 4.77 -1.26 -4.47 117.00 111.63 1jbi n LEU 30 Ca 0.13 -2.66 -0.22 0.00 -0.03 0.00 0.00 56.01 53.23 1jbi n LEU 30 Cb 0.59 -1.02 -0.09 0.00 -2.33 0.00 0.00 43.42 40.58 1jbi n LEU 30 CO 0.46 -0.00 -0.93 1.21 -1.33 0.00 0.00 177.39 176.80 1jbi n GLU 31 N 5.42 0.56 -3.34 3.23 2.13 -1.26 -4.90 120.64 122.48 1jbi n GLU 31 Ca 0.42 0.38 -0.15 0.00 0.66 0.00 0.00 57.16 58.48 1jbi n GLU 31 Cb 0.23 -1.59 -0.07 0.00 0.27 0.00 0.00 31.44 30.28 1jbi n GLU 31 CO 0.00 0.00 0.00 -1.21 -0.41 0.00 0.00 177.13 175.51 1jbi s GLU 32 N -2.49 0.67 -0.20 5.31 2.02 -1.26 -5.11 118.70 117.64 1jbi s GLU 32 Ca -0.32 -0.81 0.00 0.00 0.02 0.00 0.00 54.97 53.87 1jbi s GLU 32 Cb 0.09 -0.62 0.05 0.00 0.10 0.00 0.00 34.13 33.75 1jbi s GLU 32 CO 0.48 -1.20 -0.07 -0.06 0.02 0.00 0.00 175.26 174.44 1jbi s PHE 33 N 1.46 2.14 -0.19 1.61 0.08 -1.26 -4.88 117.98 116.93 1jbi s PHE 33 Ca 0.17 -1.47 0.00 0.00 0.12 0.00 0.00 56.93 55.76 1jbi s PHE 33 Cb -0.14 -1.50 0.05 0.00 -0.57 0.00 0.00 43.02 40.86 1jbi s PHE 33 CO -0.03 -0.71 -0.07 0.45 -0.10 0.00 0.00 175.22 174.76 1jbi s SER 34 N 1.49 3.26 0.19 1.36 0.15 -1.26 -4.65 113.70 114.23 1jbi s SER 34 Ca -0.02 -0.86 0.09 0.00 0.70 0.00 0.00 55.95 55.85 1jbi s SER 34 Cb -0.17 -1.08 -0.04 0.00 -1.71 0.00 0.00 66.02 63.02 1jbi s SER 34 CO -0.07 -0.18 -0.05 -0.69 1.20 0.00 0.00 173.24 173.44 1jbi s VAL 35 N 1.50 3.38 -0.24 4.45 1.01 -0.68 -4.33 120.40 125.48 1jbi s VAL 35 Ca -0.01 -1.64 -0.02 0.00 0.00 0.00 0.00 61.98 60.30 1jbi s VAL 35 Cb -0.16 -2.70 0.08 0.00 0.00 0.00 0.00 36.38 33.59 1jbi s VAL 35 CO -0.08 -0.16 0.07 -0.31 0.00 0.00 0.00 175.10 174.63 1jbi s TYR 36 N -1.82 1.08 0.00 5.22 1.51 -1.26 -1.20 117.35 120.88 1jbi s TYR 36 Ca 0.27 -1.10 0.00 0.00 -1.01 0.00 0.00 57.07 55.23 1jbi s TYR 36 Cb -0.08 -1.20 0.00 0.00 -0.11 0.00 0.00 41.96 40.57 1jbi s TYR 36 CO 0.17 -0.72 0.00 0.41 -1.11 0.00 0.00 175.55 174.30 1jbi n GLY 37 N 5.03 -2.82 3.89 0.71 0.00 0.28 -0.59 105.19 111.70 1jbi n GLY 37 Ca -0.06 -1.23 -0.32 0.00 0.00 0.00 0.00 46.02 44.40 1jbi n GLY 37 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1jbi s ASN 38 N -2.39 6.49 0.00 1.61 4.22 -1.26 -4.21 114.94 119.40 1jbi s ASN 38 Ca 0.00 0.56 0.00 0.00 -2.14 0.00 0.00 52.86 51.28 1jbi s ASN 38 Cb 0.00 -2.08 0.00 0.00 1.28 0.00 0.00 41.25 40.45 1jbi s ASN 38 CO 0.00 0.12 0.00 -0.38 -2.04 0.00 0.00 177.10 174.80 1jbi n ILE 39 N 0.42 0.00 -2.55 0.54 2.08 -1.26 -4.58 119.36 114.00 1jbi n ILE 39 Ca -0.05 0.00 -0.41 0.00 0.56 0.00 0.00 62.75 62.85 1jbi n ILE 39 Cb 0.52 0.00 -0.03 0.00 -0.75 0.00 0.00 39.64 39.38 1jbi n ILE 39 CO 0.00 0.00 0.00 -0.69 0.56 0.00 0.00 176.55 176.42 1jbi s VAL 40 N 0.00 3.85 -0.38 1.39 1.01 -1.26 -3.94 120.40 121.07 1jbi s VAL 40 Ca 0.00 -0.35 -0.24 0.00 0.00 0.00 0.00 61.98 61.39 1jbi s VAL 40 Cb 0.00 -5.01 0.01 0.00 0.00 0.00 0.00 36.38 31.39 1jbi s VAL 40 CO 0.00 -1.91 0.85 -0.31 0.00 0.00 0.00 175.10 173.73 1jbi s TYR 41 N 5.27 3.08 0.65 5.22 2.02 0.29 -4.11 117.35 129.75 1jbi s TYR 41 Ca 0.42 0.60 -0.17 0.00 -0.37 0.00 0.00 57.07 57.56 1jbi s TYR 41 Cb -0.03 -3.56 -0.01 0.00 -0.40 0.00 0.00 41.96 37.96 1jbi s TYR 41 CO -0.01 -0.82 1.18 0.00 -1.57 0.00 0.00 175.55 174.33 1jbi s ALA 42 N 3.31 2.40 0.32 3.71 0.00 0.25 -0.61 121.76 131.14 1jbi s ALA 42 Ca 0.34 0.85 0.07 0.00 0.00 0.00 0.00 51.96 53.23 1jbi s ALA 42 Cb -0.12 -3.42 0.91 0.00 0.00 0.00 0.00 23.12 20.49 1jbi s ALA 42 CO 0.19 -1.38 1.58 1.03 0.00 0.00 0.00 175.76 177.18 1jbi h SER 43 N 0.35 -0.19 0.39 0.00 0.87 -1.60 -0.98 113.55 112.40 1jbi h SER 43 Ca -0.49 0.26 0.00 0.00 -1.23 0.00 0.00 61.79 60.34 1jbi h SER 43 Cb 1.28 0.40 0.00 0.00 -0.44 0.00 0.00 62.40 63.64 1jbi h SER 43 CO 0.53 -0.35 0.00 1.62 -0.53 0.00 0.00 176.83 178.10 1jbi h VAL 44 N 0.04 0.00 -3.83 2.23 3.04 -1.90 -1.27 116.25 114.56 1jbi h VAL 44 Ca 0.66 -0.18 -0.53 0.00 -1.01 0.00 0.00 66.70 65.65 1jbi h VAL 44 Cb 1.50 1.04 0.07 0.00 -2.01 0.00 0.00 31.29 31.88 1jbi h VAL 44 CO -0.84 0.00 0.67 -0.44 -1.01 0.00 0.00 177.57 175.95 1jbi s SER 45 N -4.95 6.69 0.58 3.17 0.01 -0.37 -4.72 113.70 114.11 1jbi s SER 45 Ca -0.01 2.74 -0.20 0.00 1.31 0.00 0.00 55.95 59.78 1jbi s SER 45 Cb 0.10 -2.65 -0.03 0.00 0.21 0.00 0.00 66.02 63.65 1jbi s SER 45 CO 0.40 -0.61 1.34 -0.55 0.41 0.00 0.00 173.24 174.23 1jbi s SER 46 N -0.32 5.02 0.18 2.44 0.15 -1.26 -0.77 113.70 119.14 1jbi s SER 46 Ca 0.51 2.72 -0.10 0.00 0.70 0.00 0.00 55.95 59.77 1jbi s SER 46 Cb -0.41 -2.63 0.09 0.00 -1.71 0.00 0.00 66.02 61.36 1jbi s SER 46 CO 0.53 -1.74 1.71 0.40 1.20 0.00 0.00 173.24 175.35 1jbi h ILE 47 N 1.12 1.25 0.17 6.45 2.04 -1.38 0.48 117.51 127.63 1jbi h ILE 47 Ca -0.51 -0.87 -0.01 0.00 1.00 0.00 0.00 64.86 64.47 1jbi h ILE 47 Cb 1.31 0.58 0.00 0.00 -0.74 0.00 0.00 36.82 37.97 1jbi h ILE 47 CO 0.56 0.33 -0.08 0.00 0.00 0.00 0.00 178.15 178.96 1jbi h GLY 49 N -0.29 -0.72 0.96 0.00 0.00 -1.83 0.83 103.07 102.02 1jbi h GLY 49 Ca -0.02 0.50 0.01 0.00 0.00 0.00 0.00 47.33 47.82 1jbi h GLY 49 CO 0.04 -0.24 0.24 0.00 0.00 0.00 0.00 176.54 176.58 1jbi h ALA 50 N 0.06 0.48 0.24 3.60 0.00 -0.91 -0.48 119.26 122.25 1jbi h ALA 50 Ca 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.94 1jbi h ALA 50 Cb 0.63 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.29 1jbi h ALA 50 CO -0.35 -0.08 -0.12 0.00 0.00 0.00 0.00 179.25 178.70 1jbi h ALA 51 N 1.15 -0.33 -0.46 0.00 0.00 -0.39 0.11 119.26 119.35 1jbi h ALA 51 Ca 0.14 -0.14 -0.09 0.00 0.00 0.00 0.00 54.91 54.82 1jbi h ALA 51 Cb -0.03 0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.86 1jbi h ALA 51 CO -0.05 -0.58 -0.07 0.28 0.00 0.00 0.00 179.25 178.83 1jbi h VAL 52 N -0.53 1.25 0.34 0.00 2.07 -0.89 0.65 116.25 119.15 1jbi h VAL 52 Ca -0.03 -1.12 -0.02 0.00 0.82 0.00 0.00 66.70 66.35 1jbi h VAL 52 Cb 0.39 0.98 0.00 0.00 -1.52 0.00 0.00 31.29 31.14 1jbi h VAL 52 CO 0.05 0.39 -0.17 -0.74 0.02 0.00 0.00 177.57 177.12 1jbi h HIS 53 N 0.74 -0.45 -0.14 1.57 6.17 -0.96 -1.78 115.15 120.29 1jbi h HIS 53 Ca 0.13 -0.01 0.04 0.00 0.71 0.00 0.00 60.37 61.24 1jbi h HIS 53 Cb 0.55 0.15 -0.01 0.00 2.52 0.00 0.00 27.41 30.62 1jbi h HIS 53 CO 0.03 -0.28 0.20 -0.09 0.71 0.00 0.00 177.93 178.51 1jbi h ARG 54 N -0.47 0.00 0.00 5.26 9.65 -0.65 -3.44 114.38 124.73 1jbi h ARG 54 Ca -0.05 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.83 1jbi h ARG 54 Cb 0.37 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.95 1jbi h ARG 54 CO 0.07 0.00 0.00 0.41 2.80 0.00 0.00 179.97 183.25 1jbi n GLY 55 N -1.34 0.66 0.27 2.80 0.00 -0.24 -4.98 105.19 102.36 1jbi n GLY 55 Ca 0.01 -0.24 -0.11 0.00 0.00 0.00 0.00 46.02 45.68 1jbi n GLY 55 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1jbi h VAL 56 N 0.00 0.44 -3.10 1.61 2.07 -1.19 -3.44 116.25 112.65 1jbi h VAL 56 Ca 0.00 0.00 -0.40 0.00 0.82 0.00 0.00 66.70 67.12 1jbi h VAL 56 Cb 0.00 0.44 -0.14 0.00 -1.52 0.00 0.00 31.29 30.06 1jbi h VAL 56 CO 0.00 0.00 -0.70 0.27 0.02 0.00 0.00 177.57 177.16 1jbi s ILE 57 N -6.07 1.40 1.02 4.57 -4.36 -1.25 -4.90 121.20 111.60 1jbi s ILE 57 Ca -0.15 -2.12 -0.16 0.00 -0.26 0.00 0.00 60.65 57.96 1jbi s ILE 57 Cb 0.10 -2.10 0.21 0.00 1.25 0.00 0.00 42.46 41.92 1jbi s ILE 57 CO 0.66 -0.55 1.21 -0.44 0.24 0.00 0.00 174.94 176.06 1jbi s SER 58 N -3.28 2.57 -1.13 4.36 0.01 -1.26 -4.36 113.70 110.60 1jbi s SER 58 Ca 0.23 0.56 -0.20 0.00 1.31 0.00 0.00 55.95 57.85 1jbi s SER 58 Cb 0.02 -0.80 -0.05 0.00 0.21 0.00 0.00 66.02 65.40 1jbi s SER 58 CO 0.06 -3.10 1.96 -3.20 0.41 0.00 0.00 173.24 169.37 1jbi n ASN 59 N -4.06 3.44 0.00 2.44 2.85 -1.26 -3.82 115.26 114.85 1jbi n ASN 59 Ca 0.12 -2.77 0.00 0.00 -0.11 0.00 0.00 54.58 51.82 1jbi n ASN 59 Cb 0.59 -1.52 0.00 0.00 1.24 0.00 0.00 39.78 40.10 1jbi n ASN 59 CO 0.00 0.00 0.00 -0.24 -2.11 0.00 0.00 177.26 174.91 1jbi n SER 60 N 9.05 0.00 0.00 1.20 2.88 -1.12 -4.89 113.62 120.74 1jbi n SER 60 Ca 0.49 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 58.03 1jbi n SER 60 Cb 0.43 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.89 1jbi n SER 60 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1jbi n GLY 61 N 0.00 -2.19 0.00 0.46 0.00 -1.18 -4.15 105.19 98.13 1jbi n GLY 61 Ca 0.00 -1.50 0.00 0.00 0.00 0.00 0.00 46.02 44.52 1jbi n GLY 61 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jbi n GLY 62 N -0.35 0.73 3.75 -0.02 0.00 0.14 -4.78 105.19 104.66 1jbi n GLY 62 Ca 0.00 -2.18 -0.41 0.00 0.00 0.00 0.00 46.02 43.43 1jbi n GLY 62 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1jbi s PRO 63 N -0.87 4.37 0.15 1.61 0.04 -1.26 -0.84 135.00 138.19 1jbi s PRO 63 Ca 0.00 2.14 -0.00 0.00 0.04 0.00 0.00 61.00 63.18 1jbi s PRO 63 Cb 0.00 -3.14 -0.04 0.00 0.04 0.00 0.00 34.50 31.36 1jbi s PRO 63 CO 0.00 -0.24 0.05 0.08 0.04 0.00 0.00 177.00 176.93 1jbi s VAL 64 N -0.39 0.23 -0.21 -0.36 1.01 0.38 -4.76 120.40 116.30 1jbi s VAL 64 Ca 0.54 -1.93 -0.04 0.00 0.00 0.00 0.00 61.98 60.55 1jbi s VAL 64 Cb -0.38 -2.10 0.10 0.00 0.00 0.00 0.00 36.38 34.00 1jbi s VAL 64 CO 0.44 -0.43 0.25 -0.60 0.00 0.00 0.00 175.10 174.75 1jbi s ARG 65 N -4.03 0.22 -0.02 2.72 3.52 0.55 -0.91 118.95 120.99 1jbi s ARG 65 Ca 0.25 0.24 -0.16 0.00 -0.13 0.00 0.00 55.73 55.93 1jbi s ARG 65 Cb 0.07 -1.09 -0.05 0.00 -1.56 0.00 0.00 34.95 32.32 1jbi s ARG 65 CO 0.03 -0.66 0.44 0.08 -0.81 0.00 0.00 175.30 174.38 1jbi s VAL 66 N 2.36 5.03 -0.06 7.11 1.01 0.30 -0.19 120.40 135.97 1jbi s VAL 66 Ca 0.08 0.91 0.05 0.00 0.00 0.00 0.00 61.98 63.03 1jbi s VAL 66 Cb -0.16 -3.76 -0.01 0.00 0.00 0.00 0.00 36.38 32.45 1jbi s VAL 66 CO -0.13 0.51 -0.23 -0.31 0.00 0.00 0.00 175.10 174.93 1jbi s TYR 67 N -0.62 2.30 0.62 5.22 2.02 -0.03 -0.75 117.35 126.10 1jbi s TYR 67 Ca 0.25 -0.71 -0.19 0.00 -0.37 0.00 0.00 57.07 56.04 1jbi s TYR 67 Cb -0.17 -1.52 -0.02 0.00 -0.40 0.00 0.00 41.96 39.86 1jbi s TYR 67 CO 0.13 -0.23 1.32 -1.54 -1.57 0.00 0.00 175.55 173.66 1jbi s SER 68 N -0.06 4.80 -0.02 2.29 1.04 -0.06 -1.54 113.70 120.14 1jbi s SER 68 Ca -0.05 2.69 0.01 0.00 0.48 0.00 0.00 55.95 59.07 1jbi s SER 68 Cb -0.14 -2.63 0.01 0.00 0.10 0.00 0.00 66.02 63.37 1jbi s SER 68 CO 0.04 -1.88 -0.03 -0.22 0.98 0.00 0.00 173.24 172.12 1jbi s LEU 69 N -4.10 1.57 1.31 2.42 0.20 -0.94 -4.67 118.68 114.47 1jbi s LEU 69 Ca 0.79 -0.08 -0.19 0.00 0.69 0.00 0.00 54.13 55.34 1jbi s LEU 69 Cb -0.39 -0.30 0.33 0.00 -0.43 0.00 0.00 46.19 45.40 1jbi s LEU 69 CO 0.43 -0.02 0.98 -2.16 -0.29 0.00 0.00 176.35 175.29 1jbi s PRO 70 N 0.51 -2.10 0.37 0.98 0.04 -1.26 -3.29 135.00 130.25 1jbi s PRO 70 Ca -0.06 0.32 -0.27 0.00 0.04 0.00 0.00 61.00 61.03 1jbi s PRO 70 Cb -0.09 -1.46 -0.12 0.00 0.04 0.00 0.00 34.50 32.87 1jbi s PRO 70 CO -0.00 -4.37 1.25 0.41 0.04 0.00 0.00 177.00 174.32 1jbi n GLY 71 N 0.88 0.48 3.17 0.56 0.00 -1.26 -4.15 105.19 104.86 1jbi n GLY 71 Ca 0.09 0.27 -0.10 0.00 0.00 0.00 0.00 46.02 46.28 1jbi n GLY 71 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1jbi s ARG 72 N -1.96 0.99 0.28 1.61 0.52 -1.16 -4.95 118.95 114.27 1jbi s ARG 72 Ca 0.58 -1.46 -0.06 0.00 -0.52 0.00 0.00 55.73 54.26 1jbi s ARG 72 Cb -0.56 0.25 -0.01 0.00 0.52 0.00 0.00 34.95 35.16 1jbi s ARG 72 CO 0.61 -0.29 0.42 -1.83 0.02 0.00 0.00 175.30 174.22 1jbi s GLU 73 N -4.06 1.64 -1.21 3.54 1.03 -1.26 -2.02 118.70 116.36 1jbi s GLU 73 Ca 0.26 -1.53 -0.10 0.00 0.03 0.00 0.00 54.97 53.64 1jbi s GLU 73 Cb 0.07 0.42 -0.01 0.00 -0.80 0.00 0.00 34.13 33.81 1jbi s GLU 73 CO 0.04 -0.66 0.75 0.09 -1.33 0.00 0.00 175.26 174.14 1jbi n ASN 74 N -0.79 -3.66 -4.10 0.83 4.13 -1.26 -4.97 115.26 105.43 1jbi n ASN 74 Ca 0.00 -0.90 -0.30 0.00 1.68 0.00 0.00 54.58 55.06 1jbi n ASN 74 Cb 0.62 -3.86 0.20 0.00 -1.54 0.00 0.00 39.78 35.21 1jbi n ASN 74 CO 0.00 0.00 0.00 -0.31 0.28 0.00 0.00 177.26 177.23 1jbi s TYR 75 N -3.57 1.31 0.34 3.10 1.51 -1.26 -5.08 117.35 113.70 1jbi s TYR 75 Ca 0.27 0.45 0.03 0.00 -1.01 0.00 0.00 57.07 56.81 1jbi s TYR 75 Cb -0.08 -3.79 -0.05 0.00 -0.11 0.00 0.00 41.96 37.93 1jbi s TYR 75 CO 0.83 -3.05 0.09 -1.12 -1.11 0.00 0.00 175.55 171.19 1jbi s SER 76 N -4.44 2.32 -0.10 2.29 0.01 -1.26 -4.80 113.70 107.72 1jbi s SER 76 Ca 0.72 -1.48 0.04 0.00 1.31 0.00 0.00 55.95 56.53 1jbi s SER 76 Cb -0.07 0.16 0.00 0.00 0.21 0.00 0.00 66.02 66.32 1jbi s SER 76 CO 0.54 -0.74 -0.22 -0.44 0.41 0.00 0.00 173.24 172.79 1jbi s SER 77 N -3.50 2.90 -0.07 2.44 0.01 -1.26 -2.11 113.70 112.11 1jbi s SER 77 Ca 0.32 -0.52 -0.15 0.00 1.31 0.00 0.00 55.95 56.91 1jbi s SER 77 Cb 0.06 -1.33 0.03 0.00 0.21 0.00 0.00 66.02 65.00 1jbi s SER 77 CO 0.15 0.14 0.36 -0.69 0.41 0.00 0.00 173.24 173.60 1jbi s VAL 78 N 0.41 0.03 0.00 3.43 1.01 -0.32 -4.97 120.40 119.99 1jbi s VAL 78 Ca -0.18 -0.24 -0.01 0.00 0.00 0.00 0.00 61.98 61.56 1jbi s VAL 78 Cb -0.18 -0.59 -0.04 0.00 0.00 0.00 0.00 36.38 35.57 1jbi s VAL 78 CO 0.08 -0.13 0.10 -0.62 0.00 0.00 0.00 175.10 174.52 1jbi s ASP 79 N -0.63 5.77 -0.14 3.32 -1.08 -1.26 -0.73 116.67 121.92 1jbi s ASP 79 Ca -0.07 0.17 -0.09 0.00 -0.52 0.00 0.00 52.55 52.03 1jbi s ASP 79 Cb -0.04 -1.68 0.05 0.00 -1.46 0.00 0.00 42.92 39.79 1jbi s ASP 79 CO 0.03 0.26 0.34 0.00 0.52 0.00 0.00 175.17 176.32 1jbi s ALA 80 N -1.23 -0.84 -1.46 3.66 0.00 -0.52 -4.92 121.76 116.46 1jbi s ALA 80 Ca 0.24 1.17 0.00 0.00 0.00 0.00 0.00 51.96 53.37 1jbi s ALA 80 Cb -0.12 -0.71 0.00 0.00 0.00 0.00 0.00 23.12 22.29 1jbi s ALA 80 CO 0.15 -0.21 0.00 0.09 0.00 0.00 0.00 175.76 175.79 1jbi n ASN 81 N 3.76 -4.09 -1.02 0.00 3.02 -1.26 -2.11 115.26 113.55 1jbi n ASN 81 Ca -0.20 0.28 -0.02 0.00 -0.03 0.00 0.00 54.58 54.61 1jbi n ASN 81 Cb 0.55 -3.65 0.01 0.00 -0.61 0.00 0.00 39.78 36.09 1jbi n ASN 81 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1jbi n GLY 82 N -0.49 0.59 3.02 7.41 0.00 -1.26 -5.02 105.19 109.44 1jbi n GLY 82 Ca -0.16 -0.51 -0.13 0.00 0.00 0.00 0.00 46.02 45.23 1jbi n GLY 82 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1jbi s ILE 83 N -3.03 -0.04 -0.21 -0.61 1.01 -0.90 -5.09 121.20 112.33 1jbi s ILE 83 Ca 0.03 0.14 -0.08 0.00 0.00 0.00 0.00 60.65 60.74 1jbi s ILE 83 Cb -0.01 -0.33 -0.04 0.00 0.01 0.00 0.00 42.46 42.09 1jbi s ILE 83 CO 0.07 0.06 0.08 -1.58 0.00 0.00 0.00 174.94 173.57 1jbi s GLN 84 N 1.08 3.93 -0.12 2.79 2.00 -1.26 -1.44 119.66 126.64 1jbi s GLN 84 Ca -0.08 -0.36 -0.04 0.00 -2.00 0.00 0.00 55.36 52.88 1jbi s GLN 84 Cb -0.10 -3.29 -0.04 0.00 0.80 0.00 0.00 33.01 30.38 1jbi s GLN 84 CO -0.07 0.14 0.05 -1.54 -0.50 0.00 0.00 175.29 173.38 1jbi s SER 85 N 0.74 5.59 0.06 6.67 1.04 0.09 -1.69 113.70 126.19 1jbi s SER 85 Ca 0.04 0.20 0.07 0.00 0.48 0.00 0.00 55.95 56.74 1jbi s SER 85 Cb -0.13 -1.74 -0.03 0.00 0.10 0.00 0.00 66.02 64.22 1jbi s SER 85 CO 0.02 0.33 -0.19 0.00 0.98 0.00 0.00 173.24 174.39 1jbi s GLN 86 N -0.60 1.19 0.99 4.02 -2.07 -0.34 -1.17 119.66 121.68 1jbi s GLN 86 Ca 0.11 -0.94 -0.11 0.00 -1.82 0.00 0.00 55.36 52.59 1jbi s GLN 86 Cb -0.12 -1.30 0.18 0.00 -1.09 0.00 0.00 33.01 30.67 1jbi s GLN 86 CO 0.02 0.32 1.03 0.00 -1.32 0.00 0.00 175.29 175.35 1jbi n MET 87 N 1.66 -1.01 -4.16 9.60 0.00 -0.90 -0.56 117.12 121.76 1jbi n MET 87 Ca -0.18 -0.24 -0.10 0.00 0.00 0.00 0.00 57.70 57.18 1jbi n MET 87 Cb 0.54 -2.27 -0.10 0.00 0.00 0.00 0.00 33.22 31.39 1jbi n MET 87 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 175.97 175.46 1jbi s LEU 88 N -6.24 2.37 -1.14 3.17 1.02 -1.26 -4.83 118.68 111.78 1jbi s LEU 88 Ca 0.66 -1.05 -0.16 0.00 0.02 0.00 0.00 54.13 53.61 1jbi s LEU 88 Cb -0.23 0.04 0.15 0.00 0.02 0.00 0.00 46.19 46.16 1jbi s LEU 88 CO 0.61 -0.54 1.38 -0.94 0.02 0.00 0.00 176.35 176.87 1jbi s SER 89 N -3.03 6.92 -0.92 2.29 1.04 -1.26 -4.42 113.70 114.32 1jbi s SER 89 Ca 0.14 -2.65 -0.04 0.00 0.48 0.00 0.00 55.95 53.87 1jbi s SER 89 Cb 0.06 -2.42 -0.05 0.00 0.10 0.00 0.00 66.02 63.71 1jbi s SER 89 CO -0.04 -0.89 0.82 -1.14 0.98 0.00 0.00 173.24 172.97 1jbi n ARG 90 N 6.21 -1.92 -2.71 4.02 0.63 -1.26 -4.94 116.66 116.69 1jbi n ARG 90 Ca 0.34 0.94 -0.42 0.00 -0.92 0.00 0.00 57.85 57.79 1jbi n ARG 90 Cb 0.45 -5.55 -0.03 0.00 0.45 0.00 0.00 32.46 27.78 1jbi n ARG 90 CO 0.00 0.00 0.00 -0.46 -2.51 0.00 0.00 177.63 174.66 1jbi s TRP 91 N -3.29 2.64 0.00 -0.14 -0.11 -0.86 -4.91 118.94 112.27 1jbi s TRP 91 Ca 0.34 0.07 0.00 0.00 1.22 0.00 0.00 56.10 57.73 1jbi s TRP 91 Cb -0.04 -4.33 0.00 0.00 -1.50 0.00 0.00 33.47 27.60 1jbi s TRP 91 CO 0.69 -1.57 1.46 0.43 -4.62 0.00 0.00 176.95 173.34 1jbi n SER 92 N 8.10 4.04 -3.16 5.86 7.64 -1.26 -3.00 113.62 131.84 1jbi n SER 92 Ca 0.04 -2.13 0.03 0.00 1.01 0.00 0.00 58.87 57.82 1jbi n SER 92 Cb 0.48 -0.80 -0.01 0.00 -1.01 0.00 0.00 64.21 62.87 1jbi n SER 92 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1jbi s ALA 93 N 0.09 -2.24 0.35 -0.43 0.00 -1.26 -4.33 121.76 113.94 1jbi s ALA 93 Ca 0.00 1.54 0.05 0.00 0.00 0.00 0.00 51.96 53.55 1jbi s ALA 93 Cb 0.00 -2.26 -0.03 0.00 0.00 0.00 0.00 23.12 20.83 1jbi s ALA 93 CO 0.00 -1.49 0.20 -1.12 0.00 0.00 0.00 175.76 173.35 1jbi s SER 94 N 2.83 2.01 0.27 0.00 0.01 -1.21 -1.53 113.70 116.09 1jbi s SER 94 Ca 0.17 -1.68 -0.14 0.00 1.31 0.00 0.00 55.95 55.61 1jbi s SER 94 Cb -0.13 0.51 0.01 0.00 0.21 0.00 0.00 66.02 66.61 1jbi s SER 94 CO -0.23 -0.98 0.55 0.72 0.41 0.00 0.00 173.24 173.72 1jbi s PHE 95 N -3.41 0.31 -0.03 2.43 -0.71 0.22 -2.21 117.98 114.58 1jbi s PHE 95 Ca 0.33 -0.70 0.01 0.00 -1.04 0.00 0.00 56.93 55.54 1jbi s PHE 95 Cb 0.03 0.32 0.01 0.00 -1.21 0.00 0.00 43.02 42.17 1jbi s PHE 95 CO 0.20 -1.10 -0.05 -0.08 -1.34 0.00 0.00 175.22 172.85 1jbi s THR 96 N -3.76 0.47 0.19 -4.49 -1.32 -0.59 -0.55 115.64 105.59 1jbi s THR 96 Ca 0.20 -0.16 0.06 0.00 -1.21 0.00 0.00 61.69 60.59 1jbi s THR 96 Cb -0.02 -0.47 -0.04 0.00 -1.51 0.00 0.00 72.50 70.47 1jbi s THR 96 CO 0.10 0.18 0.12 0.54 -2.21 0.00 0.00 174.62 173.35 1jbi s VAL 97 N 0.49 4.30 0.27 5.08 0.11 -1.26 -0.85 120.40 128.54 1jbi s VAL 97 Ca -0.06 -1.24 -0.04 0.00 -2.93 0.00 0.00 61.98 57.71 1jbi s VAL 97 Cb -0.10 -3.22 0.02 0.00 -1.53 0.00 0.00 36.38 31.55 1jbi s VAL 97 CO -0.00 -0.17 0.42 0.35 -3.33 0.00 0.00 175.10 172.37 1jbi n THR 98 N -0.50 0.00 -3.06 5.04 -2.24 0.74 -4.97 114.28 109.29 1jbi n THR 98 Ca -0.08 -1.15 -0.18 0.00 -2.27 0.00 0.00 64.05 60.37 1jbi n THR 98 Cb 0.56 0.78 0.02 0.00 -2.10 0.00 0.00 70.33 69.59 1jbi n THR 98 CO 0.00 0.00 0.00 -0.76 -0.57 0.00 0.00 175.07 173.74 1jbi s LEU 99 N 0.00 3.51 0.00 3.22 1.43 -1.26 -0.33 118.68 125.25 1jbi s LEU 99 Ca 0.19 -0.54 0.28 0.00 -1.03 0.00 0.00 54.13 53.02 1jbi s LEU 99 Cb -0.02 -2.38 1.02 0.00 0.03 0.00 0.00 46.19 44.84 1jbi s LEU 99 CO 0.14 -0.88 1.73 1.21 0.23 0.00 0.00 176.35 178.77