#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1j48 s PRO 2 N 0.00 3.94 -0.03 0.00 0.04 -1.25 -4.72 135.00 132.98 1j48 s PRO 2 Ca 0.00 0.45 0.01 0.00 0.04 0.00 0.00 61.00 61.50 1j48 s PRO 2 Cb 0.00 -2.84 -0.03 0.00 0.04 0.00 0.00 34.50 31.66 1j48 s PRO 2 CO 0.00 0.43 -0.02 0.00 0.04 0.00 0.00 177.00 177.45 1j48 s ALA 3 N -1.57 3.20 -0.06 8.56 0.00 0.11 -4.97 121.76 127.04 1j48 s ALA 3 Ca 0.41 -0.91 -0.03 0.00 0.00 0.00 0.00 51.96 51.43 1j48 s ALA 3 Cb -0.14 -1.33 0.04 0.00 0.00 0.00 0.00 23.12 21.69 1j48 s ALA 3 CO 0.20 0.62 0.10 0.12 0.00 0.00 0.00 175.76 176.79 1j48 s PHE 4 N -0.98 -0.04 0.10 0.00 5.36 -1.26 -1.33 117.98 119.83 1j48 s PHE 4 Ca 0.17 0.40 0.08 0.00 -0.96 0.00 0.00 56.93 56.62 1j48 s PHE 4 Cb -0.11 -0.38 -0.03 0.00 -0.34 0.00 0.00 43.02 42.15 1j48 s PHE 4 CO 0.07 -0.22 -0.21 -1.54 -1.46 0.00 0.00 175.22 171.86 1j48 s SER 5 N 2.18 2.49 -0.09 6.13 1.04 0.25 -4.99 113.70 120.71 1j48 s SER 5 Ca 0.04 -0.68 -0.02 0.00 0.48 0.00 0.00 55.95 55.77 1j48 s SER 5 Cb -0.12 -0.14 0.04 0.00 0.10 0.00 0.00 66.02 65.90 1j48 s SER 5 CO -0.04 0.05 0.03 -0.69 0.98 0.00 0.00 173.24 173.57 1j48 s VAL 6 N -1.16 0.25 -0.09 5.02 1.01 -1.26 -1.45 120.40 122.72 1j48 s VAL 6 Ca 0.06 0.06 -0.06 0.00 0.00 0.00 0.00 61.98 62.04 1j48 s VAL 6 Cb -0.10 -0.53 0.04 0.00 0.00 0.00 0.00 36.38 35.79 1j48 s VAL 6 CO 0.04 0.12 0.23 -0.55 0.00 0.00 0.00 175.10 174.94 1j48 s SER 7 N 2.01 -0.24 0.81 3.32 0.15 -0.64 -4.09 113.70 115.02 1j48 s SER 7 Ca 0.04 0.48 -0.11 0.00 0.70 0.00 0.00 55.95 57.06 1j48 s SER 7 Cb -0.13 0.42 0.08 0.00 -1.71 0.00 0.00 66.02 64.67 1j48 s SER 7 CO -0.06 -0.13 1.10 -2.16 1.20 0.00 0.00 173.24 173.19 1j48 s PRO 8 N 0.79 1.98 0.00 5.44 0.04 -1.26 -0.11 135.00 141.89 1j48 s PRO 8 Ca -0.06 0.66 0.00 0.00 0.04 0.00 0.00 61.00 61.65 1j48 s PRO 8 Cb -0.07 -1.90 0.00 0.00 0.04 0.00 0.00 34.50 32.57 1j48 s PRO 8 CO -0.05 -1.70 0.37 0.00 0.04 0.00 0.00 177.00 175.66 1j48 n ALA 9 N -3.49 2.13 -2.24 8.56 0.00 -1.26 -4.85 120.51 119.37 1j48 n ALA 9 Ca 0.07 -0.37 -0.14 0.00 0.00 0.00 0.00 53.44 53.01 1j48 n ALA 9 Cb 0.56 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.91 1j48 n ALA 9 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1j48 s SER 10 N -0.15 0.56 -1.37 0.00 1.04 -1.26 -0.82 113.70 111.71 1j48 s SER 10 Ca 0.00 -1.38 -0.05 0.00 0.48 0.00 0.00 55.95 55.01 1j48 s SER 10 Cb 0.00 0.29 0.03 0.00 0.10 0.00 0.00 66.02 66.44 1j48 s SER 10 CO 0.00 -0.79 0.36 0.61 0.98 0.00 0.00 173.24 174.40 1j48 n GLY 11 N -0.33 -0.50 3.83 7.32 0.00 -1.04 -4.93 105.19 109.54 1j48 n GLY 11 Ca 0.01 0.07 -0.33 0.00 0.00 0.00 0.00 46.02 45.78 1j48 n GLY 11 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1j48 s LEU 12 N -6.30 3.91 0.15 0.99 1.43 -0.86 -4.99 118.68 113.01 1j48 s LEU 12 Ca 0.23 1.55 0.08 0.00 -1.03 0.00 0.00 54.13 54.96 1j48 s LEU 12 Cb -0.11 -4.40 -0.04 0.00 0.03 0.00 0.00 46.19 41.66 1j48 s LEU 12 CO 0.29 -0.37 -0.09 -0.44 0.23 0.00 0.00 176.35 175.96 1j48 s SER 13 N -2.41 4.31 0.25 2.29 0.01 -1.26 -4.47 113.70 112.42 1j48 s SER 13 Ca 0.59 -0.51 -0.31 0.00 1.31 0.00 0.00 55.95 57.03 1j48 s SER 13 Cb -0.09 -0.76 -0.12 0.00 0.21 0.00 0.00 66.02 65.25 1j48 s SER 13 CO 0.18 0.13 1.64 -0.67 0.41 0.00 0.00 173.24 174.93 1j48 n ASP 14 N 0.26 3.85 0.00 2.44 2.03 -1.26 -1.83 116.55 122.04 1j48 n ASP 14 Ca -0.12 1.11 0.00 0.00 0.52 0.00 0.00 54.79 56.30 1j48 n ASP 14 Cb 0.54 -1.58 0.00 0.00 -0.72 0.00 0.00 41.12 39.37 1j48 n ASP 14 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1j48 n GLY 15 N 2.89 0.76 3.76 0.27 0.00 0.43 -4.91 105.19 108.39 1j48 n GLY 15 Ca 0.12 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.74 1j48 n GLY 15 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1j48 s GLN 16 N -0.01 4.45 -0.06 1.61 0.74 -0.76 -4.73 119.66 120.90 1j48 s GLN 16 Ca 0.00 1.79 -0.15 0.00 0.05 0.00 0.00 55.36 57.05 1j48 s GLN 16 Cb 0.00 -2.99 -0.05 0.00 1.10 0.00 0.00 33.01 31.06 1j48 s GLN 16 CO 0.00 0.05 0.40 0.45 -0.55 0.00 0.00 175.29 175.64 1j48 s SER 17 N -1.00 6.71 0.23 6.67 0.15 -1.26 -1.29 113.70 123.91 1j48 s SER 17 Ca 0.49 0.84 0.06 0.00 0.70 0.00 0.00 55.95 58.04 1j48 s SER 17 Cb -0.31 -2.24 -0.05 0.00 -1.71 0.00 0.00 66.02 61.71 1j48 s SER 17 CO 0.39 0.21 -0.08 0.68 1.20 0.00 0.00 173.24 175.64 1j48 s VAL 18 N -0.39 1.50 -0.14 4.45 -7.23 0.32 -4.83 120.40 114.08 1j48 s VAL 18 Ca 0.23 -2.12 -0.11 0.00 -1.81 0.00 0.00 61.98 58.17 1j48 s VAL 18 Cb -0.16 -2.25 -0.05 0.00 0.56 0.00 0.00 36.38 34.49 1j48 s VAL 18 CO 0.11 -0.44 0.21 -0.44 -0.31 0.00 0.00 175.10 174.23 1j48 s SER 19 N -3.35 6.41 -0.12 4.85 0.01 0.84 -0.77 113.70 121.57 1j48 s SER 19 Ca 0.26 0.48 -0.01 0.00 1.31 0.00 0.00 55.95 57.99 1j48 s SER 19 Cb 0.03 -2.13 -0.02 0.00 0.21 0.00 0.00 66.02 64.10 1j48 s SER 19 CO 0.09 0.26 -0.07 -0.69 0.41 0.00 0.00 173.24 173.23 1j48 s VAL 20 N -0.29 3.61 -0.03 3.43 1.01 0.23 -1.62 120.40 126.74 1j48 s VAL 20 Ca 0.15 -0.48 0.01 0.00 0.00 0.00 0.00 61.98 61.67 1j48 s VAL 20 Cb -0.13 -2.53 0.01 0.00 0.00 0.00 0.00 36.38 33.73 1j48 s VAL 20 CO 0.04 0.53 -0.05 -0.44 0.00 0.00 0.00 175.10 175.17 1j48 s SER 21 N 0.02 0.89 -0.01 3.32 0.01 -0.53 -1.98 113.70 115.42 1j48 s SER 21 Ca -0.01 -0.13 0.06 0.00 1.31 0.00 0.00 55.95 57.18 1j48 s SER 21 Cb -0.14 -0.33 -0.02 0.00 0.21 0.00 0.00 66.02 65.74 1j48 s SER 21 CO 0.03 -0.01 -0.20 -0.69 0.41 0.00 0.00 173.24 172.79 1j48 s VAL 22 N 0.54 1.59 -0.05 3.43 1.01 0.29 -0.58 120.40 126.63 1j48 s VAL 22 Ca -0.07 -0.91 -0.13 0.00 0.00 0.00 0.00 61.98 60.87 1j48 s VAL 22 Cb -0.11 -1.33 0.02 0.00 0.00 0.00 0.00 36.38 34.97 1j48 s VAL 22 CO 0.00 0.41 0.31 -0.55 0.00 0.00 0.00 175.10 175.27 1j48 s SER 23 N -0.58 -0.23 -0.68 3.32 0.15 -0.44 -1.73 113.70 113.51 1j48 s SER 23 Ca 0.08 0.25 0.00 0.00 0.70 0.00 0.00 55.95 56.97 1j48 s SER 23 Cb -0.08 0.42 0.00 0.00 -1.71 0.00 0.00 66.02 64.65 1j48 s SER 23 CO -0.00 -0.34 0.00 0.61 1.20 0.00 0.00 173.24 174.70 1j48 n GLY 24 N 1.78 0.87 0.00 9.45 0.00 -0.99 0.05 105.19 116.35 1j48 n GLY 24 Ca -0.19 -0.70 -0.00 0.00 0.00 0.00 0.00 46.02 45.13 1j48 n GLY 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1j48 h ALA 25 N 0.00 0.00 -4.42 4.61 0.00 -1.21 -3.32 119.26 114.92 1j48 h ALA 25 Ca -0.13 -0.19 -0.70 0.00 0.00 0.00 0.00 54.91 53.89 1j48 h ALA 25 Cb 0.44 0.02 -0.28 0.00 0.00 0.00 0.00 17.79 17.97 1j48 h ALA 25 CO 0.19 0.02 -0.87 0.00 0.00 0.00 0.00 179.25 178.59 1j48 s ALA 26 N -2.99 2.27 -1.38 0.00 0.00 -1.26 -4.15 121.76 114.25 1j48 s ALA 26 Ca -0.00 -1.15 -0.04 0.00 0.00 0.00 0.00 51.96 50.77 1j48 s ALA 26 Cb 0.00 -0.59 0.02 0.00 0.00 0.00 0.00 23.12 22.56 1j48 s ALA 26 CO 0.01 0.54 0.73 0.41 0.00 0.00 0.00 175.76 177.44 1j48 n GLY 26 N 2.19 -0.33 3.48 0.00 0.00 -0.77 -4.93 105.19 104.82 1j48 n GLY 26 Ca -0.16 0.14 -0.23 0.00 0.00 0.00 0.00 46.02 45.77 1j48 n GLY 26 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1j48 s GLU 27 N -6.23 1.69 -0.18 1.61 2.02 -1.26 -4.85 118.70 111.50 1j48 s GLU 27 Ca 0.17 -1.91 -0.09 0.00 0.02 0.00 0.00 54.97 53.16 1j48 s GLU 27 Cb -0.08 -1.15 -0.05 0.00 0.10 0.00 0.00 34.13 32.95 1j48 s GLU 27 CO 0.83 -0.08 0.11 0.99 0.02 0.00 0.00 175.26 177.14 1j48 s THR 28 N -3.06 5.26 0.34 3.63 2.01 -1.26 -0.73 115.64 121.82 1j48 s THR 28 Ca 0.34 0.13 0.07 0.00 0.31 0.00 0.00 61.69 62.54 1j48 s THR 28 Cb 0.07 -3.37 -0.07 0.00 0.01 0.00 0.00 72.50 69.14 1j48 s THR 28 CO 0.15 0.47 -0.04 -0.31 -0.69 0.00 0.00 174.62 174.21 1j48 s TYR 29 N 0.14 2.22 0.14 4.92 2.02 0.02 -4.80 117.35 122.01 1j48 s TYR 29 Ca 0.08 -0.67 0.10 0.00 -0.37 0.00 0.00 57.07 56.21 1j48 s TYR 29 Cb -0.11 -1.38 -0.04 0.00 -0.40 0.00 0.00 41.96 40.03 1j48 s TYR 29 CO -0.01 0.37 -0.23 0.71 -1.57 0.00 0.00 175.55 174.82 1j48 s TYR 30 N -2.86 2.05 -0.02 2.71 1.51 -0.00 -1.20 117.35 119.53 1j48 s TYR 30 Ca 0.33 -0.40 -0.04 0.00 -1.01 0.00 0.00 57.07 55.95 1j48 s TYR 30 Cb 0.06 -1.08 0.01 0.00 -0.11 0.00 0.00 41.96 40.83 1j48 s TYR 30 CO 0.15 0.32 0.09 -1.50 -1.11 0.00 0.00 175.55 173.51 1j48 s ILE 31 N -1.35 0.03 0.09 2.71 2.07 0.85 -1.04 121.20 124.56 1j48 s ILE 31 Ca 0.13 -0.23 -0.25 0.00 -1.41 0.00 0.00 60.65 58.89 1j48 s ILE 31 Cb -0.09 -0.21 0.08 0.00 0.13 0.00 0.00 42.46 42.36 1j48 s ILE 31 CO 0.06 -0.12 0.67 0.00 -1.91 0.00 0.00 174.94 173.63 1j48 s ALA 32 N -0.38 -1.67 -0.27 1.50 0.00 -0.81 -1.06 121.76 119.08 1j48 s ALA 32 Ca -0.04 0.74 -0.19 0.00 0.00 0.00 0.00 51.96 52.47 1j48 s ALA 32 Cb -0.03 0.62 -0.02 0.00 0.00 0.00 0.00 23.12 23.69 1j48 s ALA 32 CO 0.00 -0.68 0.57 -1.14 0.00 0.00 0.00 175.76 174.52 1j48 s GLN 33 N -3.15 4.04 0.12 0.00 0.74 -1.26 -1.55 119.66 118.60 1j48 s GLN 33 Ca -0.01 0.38 0.02 0.00 0.05 0.00 0.00 55.36 55.80 1j48 s GLN 33 Cb -0.01 -3.67 -0.04 0.00 1.10 0.00 0.00 33.01 30.39 1j48 s GLN 33 CO -0.08 -0.42 -0.06 0.00 -0.55 0.00 0.00 175.29 174.18 1j48 s ALA 35 N -3.59 1.09 0.04 0.00 0.00 0.03 -1.64 121.76 117.68 1j48 s ALA 35 Ca 0.15 -0.43 -0.30 0.00 0.00 0.00 0.00 51.96 51.37 1j48 s ALA 35 Cb 0.05 -0.41 -0.05 0.00 0.00 0.00 0.00 23.12 22.71 1j48 s ALA 35 CO -0.03 0.17 1.13 -1.25 0.00 0.00 0.00 175.76 175.78 1j48 s PRO 36 N 0.24 4.47 -0.01 0.00 0.04 -1.26 -0.31 135.00 138.17 1j48 s PRO 36 Ca -0.05 1.65 0.04 0.00 0.04 0.00 0.00 61.00 62.68 1j48 s PRO 36 Cb -0.11 -3.39 0.06 0.00 0.04 0.00 0.00 34.50 31.10 1j48 s PRO 36 CO 0.01 -0.20 1.03 1.33 0.04 0.00 0.00 177.00 179.21 1j48 n VAL 37 N 3.95 0.16 0.00 -0.36 0.24 -0.44 -4.90 118.33 116.99 1j48 n VAL 37 Ca 0.08 -0.29 0.00 0.00 -2.04 0.00 0.00 64.34 62.09 1j48 n VAL 37 Cb 0.48 0.48 0.00 0.00 -1.47 0.00 0.00 33.84 33.33 1j48 n VAL 37 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1j48 n GLY 38 N -0.07 0.00 0.00 7.63 0.00 -1.26 -4.91 105.19 106.58 1j48 n GLY 38 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.04 1j48 n GLY 38 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1j48 n GLY 39 N 0.00 2.53 3.42 -0.02 0.00 -1.26 -5.05 105.19 104.81 1j48 n GLY 39 Ca 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.81 1j48 n GLY 39 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1j48 s GLN 40 N -0.35 1.53 0.18 1.61 -0.21 -1.26 -5.13 119.66 116.03 1j48 s GLN 40 Ca 0.00 -1.74 -0.20 0.00 0.02 0.00 0.00 55.36 53.44 1j48 s GLN 40 Cb 0.00 -1.25 -0.08 0.00 1.00 0.00 0.00 33.01 32.68 1j48 s GLN 40 CO 0.00 0.12 0.68 -0.51 -2.12 0.00 0.00 175.29 173.46 1j48 s ASP 41 N -3.43 7.07 -0.33 5.90 1.01 -1.26 -1.32 116.67 124.31 1j48 s ASP 41 Ca 0.28 1.38 -0.10 0.00 0.71 0.00 0.00 52.55 54.82 1j48 s ASP 41 Cb 0.01 -2.40 0.01 0.00 1.01 0.00 0.00 42.92 41.55 1j48 s ASP 41 CO 0.11 0.11 0.16 0.00 0.21 0.00 0.00 175.17 175.76 1j48 s ALA 42 N -1.40 3.24 0.27 5.23 0.00 0.58 -4.25 121.76 125.43 1j48 s ALA 42 Ca 0.39 -1.54 0.08 0.00 0.00 0.00 0.00 51.96 50.89 1j48 s ALA 42 Cb -0.18 -2.43 -0.04 0.00 0.00 0.00 0.00 23.12 20.48 1j48 s ALA 42 CO 0.21 -1.11 0.14 0.00 0.00 0.00 0.00 175.76 175.00 1j48 s ASN 44 N -3.80 6.71 0.41 0.00 2.47 -0.49 -1.24 114.94 119.00 1j48 s ASN 44 Ca 0.33 0.61 0.29 0.00 0.42 0.00 0.00 52.86 54.52 1j48 s ASN 44 Cb -0.07 -2.51 1.23 0.00 -1.45 0.00 0.00 41.25 38.45 1j48 s ASN 44 CO 0.23 -1.03 1.87 1.55 -3.72 0.00 0.00 177.10 176.00 1j48 h PRO 45 N 8.71 0.00 0.00 0.43 0.13 -1.91 -2.26 132.00 137.10 1j48 h PRO 45 Ca -0.22 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.91 1j48 h PRO 45 Cb 1.07 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.20 1j48 h PRO 45 CO 1.05 0.00 0.00 0.00 -0.23 0.00 0.00 178.00 178.82 1j48 h ALA 46 N 2.12 1.00 -0.00 -0.56 0.00 -1.91 -3.30 119.26 116.62 1j48 h ALA 46 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1j48 h ALA 46 Cb 0.40 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1j48 h ALA 46 CO 0.00 0.00 -0.02 0.25 0.00 0.00 0.00 179.25 179.48 1j48 n THR 47 N -2.70 0.00 -1.86 0.00 -2.24 -1.09 -5.01 114.28 101.38 1j48 n THR 47 Ca 0.04 -0.49 -0.42 0.00 -2.27 0.00 0.00 64.05 60.91 1j48 n THR 47 Cb 0.44 1.00 -0.03 0.00 -2.10 0.00 0.00 70.33 69.64 1j48 n THR 47 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1j48 s ALA 48 N -0.87 3.74 0.00 6.98 0.00 -0.87 -4.83 121.76 125.91 1j48 s ALA 48 Ca 0.00 1.33 0.00 0.00 0.00 0.00 0.00 51.96 53.29 1j48 s ALA 48 Cb 0.00 -3.70 0.00 0.00 0.00 0.00 0.00 23.12 19.43 1j48 s ALA 48 CO 0.02 -1.05 0.00 -2.37 0.00 0.00 0.00 175.76 172.35 1j48 n THR 49 N 4.52 0.00 -4.44 0.00 5.66 -0.22 -5.00 114.28 114.80 1j48 n THR 49 Ca 0.16 0.00 -0.21 0.00 -3.05 0.00 0.00 64.05 60.95 1j48 n THR 49 Cb 0.39 0.00 -0.11 0.00 -1.55 0.00 0.00 70.33 69.07 1j48 n THR 49 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 1j48 s SER 50 N -0.91 2.45 0.14 1.09 1.04 -1.26 -0.11 113.70 116.14 1j48 s SER 50 Ca 0.00 -1.33 -0.21 0.00 0.48 0.00 0.00 55.95 54.89 1j48 s SER 50 Cb 0.00 -0.10 0.06 0.00 0.10 0.00 0.00 66.02 66.08 1j48 s SER 50 CO 0.00 -0.54 0.54 0.72 0.98 0.00 0.00 173.24 174.94 1j48 s PHE 51 N -3.23 -0.44 0.13 5.02 -0.12 -0.34 -4.95 117.98 114.05 1j48 s PHE 51 Ca 0.34 0.22 0.07 0.00 -0.05 0.00 0.00 56.93 57.51 1j48 s PHE 51 Cb 0.08 0.46 -0.04 0.00 -0.63 0.00 0.00 43.02 42.89 1j48 s PHE 51 CO 0.14 -0.79 -0.07 0.95 -0.05 0.00 0.00 175.22 175.40 1j48 s THR 52 N -3.67 3.48 0.31 -4.49 -4.23 -1.26 -0.80 115.64 104.98 1j48 s THR 52 Ca 0.01 -1.33 0.06 0.00 -1.18 0.00 0.00 61.69 59.24 1j48 s THR 52 Cb -0.00 -2.67 -0.02 0.00 1.34 0.00 0.00 72.50 71.15 1j48 s THR 52 CO -0.12 0.03 0.45 0.42 -0.54 0.00 0.00 174.62 174.86 1j48 s THR 53 N -1.40 4.47 0.06 3.99 -4.23 0.09 -4.72 115.64 113.90 1j48 s THR 53 Ca 0.24 -0.95 -0.00 0.00 -1.18 0.00 0.00 61.69 59.80 1j48 s THR 53 Cb -0.10 -3.57 0.01 0.00 1.34 0.00 0.00 72.50 70.18 1j48 s THR 53 CO 0.15 -0.23 0.09 -0.90 -0.54 0.00 0.00 174.62 173.19 1j48 n ASP 54 N -1.60 0.11 0.20 3.99 5.68 0.14 -3.34 116.55 121.74 1j48 n ASP 54 Ca -0.03 -1.10 0.16 0.00 -0.50 0.00 0.00 54.79 53.33 1j48 n ASP 54 Cb 0.58 -0.06 0.81 0.00 -1.14 0.00 0.00 41.12 41.31 1j48 n ASP 54 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1j48 h ALA 55 N -0.52 1.85 -0.47 2.12 0.00 -1.93 0.13 119.26 120.44 1j48 h ALA 55 Ca -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.87 1j48 h ALA 55 Cb 0.11 0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1j48 h ALA 55 CO 0.03 -0.27 0.00 0.43 0.00 0.00 0.00 179.25 179.44 1j48 n SER 56 N -3.91 2.54 -1.14 0.00 7.64 -1.26 -4.69 113.62 112.79 1j48 n SER 56 Ca 0.01 -1.99 -0.10 0.00 1.01 0.00 0.00 58.87 57.80 1j48 n SER 56 Cb 0.30 -0.31 -0.01 0.00 -1.01 0.00 0.00 64.21 63.18 1j48 n SER 56 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1j48 n GLY 57 N 1.26 0.04 3.49 0.23 0.00 -0.04 -3.25 105.19 106.91 1j48 n GLY 57 Ca 0.16 -0.46 -0.26 0.00 0.00 0.00 0.00 46.02 45.46 1j48 n GLY 57 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1j48 s ALA 58 N -2.50 2.73 -0.01 4.61 0.00 -1.26 -0.85 121.76 124.48 1j48 s ALA 58 Ca 0.00 -1.66 -0.28 0.00 0.00 0.00 0.00 51.96 50.02 1j48 s ALA 58 Cb 0.00 -0.44 0.10 0.00 0.00 0.00 0.00 23.12 22.77 1j48 s ALA 58 CO 0.00 0.39 0.83 0.00 0.00 0.00 0.00 175.76 176.98 1j48 s ALA 59 N -1.93 -1.80 -0.15 0.00 0.00 -0.71 -0.69 121.76 116.48 1j48 s ALA 59 Ca 0.25 1.09 -0.24 0.00 0.00 0.00 0.00 51.96 53.05 1j48 s ALA 59 Cb -0.07 0.20 0.06 0.00 0.00 0.00 0.00 23.12 23.31 1j48 s ALA 59 CO 0.13 -0.58 0.62 0.45 0.00 0.00 0.00 175.76 176.38 1j48 s SER 60 N -2.05 -0.61 0.12 0.00 0.15 -1.26 -0.55 113.70 109.50 1j48 s SER 60 Ca 0.00 0.97 -0.26 0.00 0.70 0.00 0.00 55.95 57.36 1j48 s SER 60 Cb -0.01 0.94 0.08 0.00 -1.71 0.00 0.00 66.02 65.32 1j48 s SER 60 CO -0.05 -0.37 1.06 0.72 1.20 0.00 0.00 173.24 175.80 1j48 s PHE 61 N -0.35 -0.06 0.21 3.44 -0.71 -0.84 -5.01 117.98 114.66 1j48 s PHE 61 Ca -0.05 -0.21 0.02 0.00 -1.04 0.00 0.00 56.93 55.65 1j48 s PHE 61 Cb -0.03 0.63 -0.04 0.00 -1.21 0.00 0.00 43.02 42.37 1j48 s PHE 61 CO 0.04 -0.71 0.36 -1.12 -1.34 0.00 0.00 175.22 172.46 1j48 s SER 62 N -3.07 6.34 -0.09 1.98 0.01 -1.26 -0.60 113.70 117.01 1j48 s SER 62 Ca 0.15 0.24 -0.06 0.00 1.31 0.00 0.00 55.95 57.59 1j48 s SER 62 Cb -0.00 -1.94 0.03 0.00 0.21 0.00 0.00 66.02 64.32 1j48 s SER 62 CO 0.01 -0.05 0.22 0.12 0.41 0.00 0.00 173.24 173.96 1j48 s PHE 63 N -1.90 -0.27 -0.25 2.43 5.36 0.05 -4.90 117.98 118.49 1j48 s PHE 63 Ca 0.36 0.66 -0.16 0.00 -0.96 0.00 0.00 56.93 56.83 1j48 s PHE 63 Cb -0.10 0.05 -0.03 0.00 -0.34 0.00 0.00 43.02 42.60 1j48 s PHE 63 CO 0.30 -0.17 0.43 0.08 -1.46 0.00 0.00 175.22 174.39 1j48 s VAL 63 N 0.70 5.14 0.19 3.12 1.01 -1.26 -0.52 120.40 128.78 1j48 s VAL 63 Ca -0.05 0.70 -0.03 0.00 0.00 0.00 0.00 61.98 62.60 1j48 s VAL 63 Cb -0.06 -3.75 -0.05 0.00 0.00 0.00 0.00 36.38 32.52 1j48 s VAL 63 CO -0.04 0.15 0.41 0.68 0.00 0.00 0.00 175.10 176.30 1j48 s VAL 64 N 2.00 5.16 -0.06 2.92 -7.23 -0.41 -4.96 120.40 117.82 1j48 s VAL 64 Ca 0.18 -0.12 0.05 0.00 -1.81 0.00 0.00 61.98 60.28 1j48 s VAL 64 Cb -0.16 -3.68 -0.01 0.00 0.56 0.00 0.00 36.38 33.10 1j48 s VAL 64 CO 0.09 -0.09 -0.23 -0.13 -0.31 0.00 0.00 175.10 174.43 1j48 s ARG 65 N -3.04 2.42 0.21 4.82 1.81 -1.26 -0.43 118.95 123.48 1j48 s ARG 65 Ca 0.40 -0.83 -0.03 0.00 -1.72 0.00 0.00 55.73 53.55 1j48 s ARG 65 Cb -0.11 -2.03 0.18 0.00 -0.45 0.00 0.00 34.95 32.53 1j48 s ARG 65 CO 0.27 0.32 1.59 -0.22 -0.68 0.00 0.00 175.30 176.58 1j48 h LYS 66 N 6.20 0.67 -3.62 3.54 3.64 -1.91 -3.45 116.57 121.64 1j48 h LYS 66 Ca -0.30 -0.32 -0.12 0.00 -1.27 0.00 0.00 60.65 58.63 1j48 h LYS 66 Cb 1.18 -0.00 -0.18 0.00 -0.41 0.00 0.00 32.23 32.82 1j48 h LYS 66 CO 0.47 0.92 -0.45 -1.54 -2.27 0.00 0.00 179.45 176.58 1j48 s SER 67 N -6.83 0.07 0.09 4.20 1.04 -1.26 0.17 113.70 111.19 1j48 s SER 67 Ca -0.08 -0.38 -0.26 0.00 0.48 0.00 0.00 55.95 55.71 1j48 s SER 67 Cb 0.12 0.25 0.08 0.00 0.10 0.00 0.00 66.02 66.57 1j48 s SER 67 CO 0.83 -0.50 0.86 -0.72 0.98 0.00 0.00 173.24 174.69 1j48 s TYR 68 N -2.30 -0.29 -0.23 5.02 -0.85 -0.52 -5.00 117.35 113.18 1j48 s TYR 68 Ca -0.07 0.07 -0.26 0.00 -0.52 0.00 0.00 57.07 56.29 1j48 s TYR 68 Cb -0.03 0.59 -0.00 0.00 0.38 0.00 0.00 41.96 42.90 1j48 s TYR 68 CO -0.03 -0.73 0.87 0.95 -1.52 0.00 0.00 175.55 175.10 1j48 s THR 69 N -3.32 4.81 0.22 -3.49 -4.23 -1.26 -0.32 115.64 108.05 1j48 s THR 69 Ca 0.07 1.67 0.07 0.00 -1.18 0.00 0.00 61.69 62.32 1j48 s THR 69 Cb -0.01 -4.16 -0.04 0.00 1.34 0.00 0.00 72.50 69.63 1j48 s THR 69 CO -0.05 -0.08 0.10 -0.83 -0.54 0.00 0.00 174.62 173.22 1j48 s GLY 70 N 1.29 1.59 0.06 3.99 0.00 -0.16 -4.41 107.32 109.68 1j48 s GLY 70 Ca 0.37 -1.42 0.02 0.00 0.00 0.00 0.00 44.72 43.69 1j48 s GLY 70 CO 0.08 -1.46 -0.07 -0.56 0.00 0.00 0.00 173.10 171.09 1j48 s SER 71 N -3.46 0.93 0.91 1.64 0.01 -0.37 -1.25 113.70 112.11 1j48 s SER 71 Ca 0.31 -0.69 -0.14 0.00 1.31 0.00 0.00 55.95 56.74 1j48 s SER 71 Cb -0.08 0.06 0.16 0.00 0.21 0.00 0.00 66.02 66.37 1j48 s SER 71 CO 0.22 -0.29 1.27 0.42 0.41 0.00 0.00 173.24 175.28 1j48 s THR 72 N -2.06 2.01 0.38 1.44 -4.23 -0.19 -0.91 115.64 112.07 1j48 s THR 72 Ca -0.03 -0.02 0.10 0.00 -1.18 0.00 0.00 61.69 60.56 1j48 s THR 72 Cb -0.05 -2.99 0.33 0.00 1.34 0.00 0.00 72.50 71.12 1j48 s THR 72 CO -0.01 0.00 1.91 -0.65 -0.54 0.00 0.00 174.62 175.32 1j48 h PRO 73 N -1.45 0.60 0.00 3.99 0.11 -1.91 -0.92 132.00 132.42 1j48 h PRO 73 Ca -0.45 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 65.63 1j48 h PRO 73 Cb 1.26 -0.13 0.00 0.00 0.11 0.00 0.00 31.00 32.24 1j48 h PRO 73 CO 0.46 0.40 0.00 0.39 -0.21 0.00 0.00 178.00 179.03 1j48 n GLU 74 N -4.52 0.07 0.00 1.05 1.02 -1.26 -4.88 120.64 112.12 1j48 n GLU 74 Ca 0.15 0.11 0.00 0.00 -0.02 0.00 0.00 57.16 57.40 1j48 n GLU 74 Cb 0.43 -1.50 0.00 0.00 -0.02 0.00 0.00 31.44 30.35 1j48 n GLU 74 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1j48 n GLY 75 N 0.73 0.80 3.70 0.62 0.00 -0.35 -5.07 105.19 105.62 1j48 n GLY 75 Ca 0.06 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.67 1j48 n GLY 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1j48 s THR 76 N -2.00 4.92 0.16 2.61 -4.23 -1.26 -4.77 115.64 111.08 1j48 s THR 76 Ca 0.00 1.79 -0.30 0.00 -1.18 0.00 0.00 61.69 62.00 1j48 s THR 76 Cb 0.00 -4.20 -0.08 0.00 1.34 0.00 0.00 72.50 69.56 1j48 s THR 76 CO 0.00 0.15 1.25 -2.16 -0.54 0.00 0.00 174.62 173.32 1j48 s PRO 77 N 1.25 4.44 0.00 3.99 0.04 -1.26 -1.03 135.00 142.43 1j48 s PRO 77 Ca 0.45 1.93 0.09 0.00 0.04 0.00 0.00 61.00 63.50 1j48 s PRO 77 Cb -0.19 -3.24 0.21 0.00 0.04 0.00 0.00 34.50 31.32 1j48 s PRO 77 CO 0.21 -0.19 1.12 1.55 0.04 0.00 0.00 177.00 179.73 1j48 n VAL 78 N 2.90 0.79 0.00 -0.36 3.14 -0.38 -4.95 118.33 119.46 1j48 n VAL 78 Ca 0.06 -0.89 0.00 0.00 -2.96 0.00 0.00 64.34 60.55 1j48 n VAL 78 Cb 0.44 0.65 0.00 0.00 -1.06 0.00 0.00 33.84 33.87 1j48 n VAL 78 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 1j48 n GLY 79 N 0.37 0.70 3.30 7.55 0.00 -1.25 -4.96 105.19 110.90 1j48 n GLY 79 Ca 0.09 -1.63 -0.23 0.00 0.00 0.00 0.00 46.02 44.25 1j48 n GLY 79 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1j48 s SER 80 N -4.00 2.57 -0.03 1.61 1.04 -1.26 -0.99 113.70 112.64 1j48 s SER 80 Ca 0.00 -0.78 0.06 0.00 0.48 0.00 0.00 55.95 55.71 1j48 s SER 80 Cb 0.00 -0.14 -0.01 0.00 0.10 0.00 0.00 66.02 65.97 1j48 s SER 80 CO 0.00 0.00 -0.20 -0.69 0.98 0.00 0.00 173.24 173.34 1j48 s VAL 81 N -1.64 1.58 -0.31 5.02 1.01 0.56 -4.89 120.40 121.74 1j48 s VAL 81 Ca 0.11 -0.83 -0.01 0.00 0.00 0.00 0.00 61.98 61.25 1j48 s VAL 81 Cb -0.08 -1.33 0.06 0.00 0.00 0.00 0.00 36.38 35.03 1j48 s VAL 81 CO 0.05 0.45 0.01 -0.62 0.00 0.00 0.00 175.10 174.99 1j48 s ASP 82 N -0.27 4.86 0.00 3.32 3.68 -1.26 -1.44 116.67 125.56 1j48 s ASP 82 Ca 0.03 -1.39 0.15 0.00 2.13 0.00 0.00 52.55 53.47 1j48 s ASP 82 Cb -0.10 -1.70 0.85 0.00 -1.45 0.00 0.00 42.92 40.53 1j48 s ASP 82 CO 0.01 -0.28 1.33 0.00 0.13 0.00 0.00 175.17 176.36 1j48 h ALA 84 N 2.87 0.96 0.00 0.00 0.00 -1.95 -3.37 119.26 117.77 1j48 h ALA 84 Ca 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 54.84 1j48 h ALA 84 Cb 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1j48 h ALA 84 CO 0.00 0.10 -0.77 0.25 0.00 0.00 0.00 179.25 178.83 1j48 n THR 85 N -3.13 0.00 -2.62 0.00 -2.24 -0.85 -5.02 114.28 100.42 1j48 n THR 85 Ca 0.03 0.00 -0.32 0.00 -2.27 0.00 0.00 64.05 61.49 1j48 n THR 85 Cb 0.53 -0.63 -0.05 0.00 -2.10 0.00 0.00 70.33 68.08 1j48 n THR 85 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1j48 s ALA 86 N -1.77 3.09 -0.87 6.98 0.00 0.65 -4.97 121.76 124.87 1j48 s ALA 86 Ca 0.00 0.23 -0.21 0.00 0.00 0.00 0.00 51.96 51.98 1j48 s ALA 86 Cb 0.00 -3.09 0.09 0.00 0.00 0.00 0.00 23.12 20.12 1j48 s ALA 86 CO 0.00 -0.06 1.17 0.00 0.00 0.00 0.00 175.76 176.88 1j48 s ALA 87 N -2.41 3.10 0.27 0.00 0.00 -1.26 -4.55 121.76 116.91 1j48 s ALA 87 Ca 0.59 -2.30 -0.08 0.00 0.00 0.00 0.00 51.96 50.17 1j48 s ALA 87 Cb -0.10 -4.13 -0.06 0.00 0.00 0.00 0.00 23.12 18.83 1j48 s ALA 87 CO 0.24 -3.11 0.58 0.00 0.00 0.00 0.00 175.76 173.47 1j48 s ASN 89 N -2.79 0.03 -0.17 0.00 2.20 -0.65 -0.99 114.94 112.56 1j48 s ASN 89 Ca 0.46 -0.86 -0.04 0.00 -0.94 0.00 0.00 52.86 51.48 1j48 s ASN 89 Cb -0.11 0.44 -0.03 0.00 -2.00 0.00 0.00 41.25 39.56 1j48 s ASN 89 CO 0.26 -0.90 -0.03 -0.22 -2.94 0.00 0.00 177.10 173.27 1j48 s LEU 90 N -2.97 3.23 0.05 3.54 0.20 -0.49 -1.46 118.68 120.79 1j48 s LEU 90 Ca 0.17 -0.17 0.04 0.00 0.69 0.00 0.00 54.13 54.87 1j48 s LEU 90 Cb 0.03 -1.79 -0.02 0.00 -0.43 0.00 0.00 46.19 43.97 1j48 s LEU 90 CO -0.00 0.13 -0.12 -0.83 -0.29 0.00 0.00 176.35 175.23 1j48 s GLY 91 N 0.61 0.73 0.06 7.98 0.00 -0.59 -1.73 107.32 114.38 1j48 s GLY 91 Ca -0.02 -0.85 0.01 0.00 0.00 0.00 0.00 44.72 43.87 1j48 s GLY 91 CO 0.02 -0.86 -0.06 0.00 0.00 0.00 0.00 173.10 172.20 1j48 s ALA 92 N -1.09 0.65 0.00 3.20 0.00 -1.08 -1.92 121.76 121.52 1j48 s ALA 92 Ca -0.02 -1.01 0.00 0.00 0.00 0.00 0.00 51.96 50.93 1j48 s ALA 92 Cb -0.09 0.13 0.00 0.00 0.00 0.00 0.00 23.12 23.16 1j48 s ALA 92 CO 0.01 -0.16 0.00 0.41 0.00 0.00 0.00 175.76 176.02 1j48 n GLY 93 N 0.76 -2.28 1.49 0.00 0.00 -0.20 -0.78 105.19 104.19 1j48 n GLY 93 Ca -0.18 -1.22 -0.07 0.00 0.00 0.00 0.00 46.02 44.55 1j48 n GLY 93 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1j48 n ASN 94 N 2.11 -0.54 0.31 1.61 2.04 -0.18 -0.82 115.26 119.79 1j48 n ASN 94 Ca 0.00 -1.88 0.20 0.00 -0.44 0.00 0.00 54.58 52.46 1j48 n ASN 94 Cb 0.00 1.05 1.03 0.00 -2.53 0.00 0.00 39.78 39.33 1j48 n ASN 94 CO 0.00 0.00 0.00 0.77 -0.44 0.00 0.00 177.26 177.59 1j48 h SER 95 N 0.89 0.00 0.38 0.53 4.64 -2.03 -2.99 113.55 114.97 1j48 h SER 95 Ca -0.12 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.20 1j48 h SER 95 Cb 0.53 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.62 1j48 h SER 95 CO 0.16 0.02 -1.63 0.61 -0.87 0.00 0.00 176.83 175.12 1j48 n GLY 96 N -0.89 -1.18 3.52 -0.77 0.00 -1.26 -4.96 105.19 99.65 1j48 n GLY 96 Ca -0.02 -0.41 -0.11 0.00 0.00 0.00 0.00 46.02 45.48 1j48 n GLY 96 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1j48 s LEU 97 N -4.85 -0.50 -0.30 0.99 2.96 -1.13 -5.12 118.68 110.73 1j48 s LEU 97 Ca -0.05 1.28 -0.11 0.00 -0.22 0.00 0.00 54.13 55.02 1j48 s LEU 97 Cb 0.12 2.08 -0.03 0.00 0.50 0.00 0.00 46.19 48.86 1j48 s LEU 97 CO 0.86 -0.22 0.19 -0.62 -1.32 0.00 0.00 176.35 175.24 1j48 s ASP 98 N 0.92 5.89 0.11 3.68 -1.08 -1.26 -1.01 116.67 123.91 1j48 s ASP 98 Ca -0.05 -0.20 0.25 0.00 -0.52 0.00 0.00 52.55 52.03 1j48 s ASP 98 Cb -0.05 -2.09 0.97 0.00 -1.46 0.00 0.00 42.92 40.28 1j48 s ASP 98 CO -0.08 -0.12 1.78 0.18 0.52 0.00 0.00 175.17 177.45 1j48 n LEU 99 N 5.05 0.37 0.00 -1.34 4.77 0.04 -4.98 117.00 120.91 1j48 n LEU 99 Ca -0.14 0.55 0.00 0.00 -0.03 0.00 0.00 56.01 56.39 1j48 n LEU 99 Cb 0.51 -0.45 0.00 0.00 -2.33 0.00 0.00 43.42 41.15 1j48 n LEU 99 CO 0.34 -0.18 0.00 0.61 -1.33 0.00 0.00 177.39 176.83 1j48 n GLY 100 N 1.00 0.13 3.02 -0.72 0.00 -1.20 -4.62 105.19 102.80 1j48 n GLY 100 Ca 0.05 -2.29 -0.17 0.00 0.00 0.00 0.00 46.02 43.60 1j48 n GLY 100 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1j48 s HIS 101 N -0.60 0.73 -0.16 1.61 3.76 -1.26 -2.63 115.29 116.74 1j48 s HIS 101 Ca 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 55.06 54.73 1j48 s HIS 101 Cb 0.00 -0.46 0.03 0.00 1.11 0.00 0.00 32.58 33.26 1j48 s HIS 101 CO 0.00 -0.01 -0.11 0.08 -0.85 0.00 0.00 174.74 173.85 1j48 s VAL 102 N -0.34 1.43 0.31 -0.90 1.01 -0.71 -4.96 120.40 116.25 1j48 s VAL 102 Ca 0.02 -0.67 -0.29 0.00 0.00 0.00 0.00 61.98 61.04 1j48 s VAL 102 Cb -0.04 -1.44 -0.10 0.00 0.00 0.00 0.00 36.38 34.80 1j48 s VAL 102 CO -0.00 0.32 1.42 0.00 0.00 0.00 0.00 175.10 176.84 1j48 s ALA 103 N 1.52 3.58 -0.08 5.51 0.00 -1.26 -1.40 121.76 129.63 1j48 s ALA 103 Ca 0.03 1.39 0.01 0.00 0.00 0.00 0.00 51.96 53.38 1j48 s ALA 103 Cb -0.14 -3.55 -0.03 0.00 0.00 0.00 0.00 23.12 19.40 1j48 s ALA 103 CO -0.09 -0.80 -0.10 -0.51 0.00 0.00 0.00 175.76 174.26 1j48 s LEU 104 N -1.30 2.98 -0.06 0.00 1.43 -0.16 -4.81 118.68 116.77 1j48 s LEU 104 Ca 0.54 -0.13 0.03 0.00 -1.03 0.00 0.00 54.13 53.55 1j48 s LEU 104 Cb -0.43 -1.65 0.01 0.00 0.03 0.00 0.00 46.19 44.15 1j48 s LEU 104 CO 0.52 0.31 -0.15 0.42 0.23 0.00 0.00 176.35 177.68 1j48 s THR 105 N -0.50 1.29 -2.94 5.49 -4.23 -0.00 -4.48 115.64 110.27 1j48 s THR 105 Ca 0.07 -0.60 0.24 0.00 -1.18 0.00 0.00 61.69 60.22 1j48 s THR 105 Cb -0.12 -1.15 0.19 0.00 1.34 0.00 0.00 72.50 72.76 1j48 s THR 105 CO 0.02 0.39 1.25 0.49 -0.54 0.00 0.00 174.62 176.22