#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jj2 n SER 2 N 0.00 0.61 -4.11 2.55 3.41 -1.26 -4.88 113.62 109.95 1jj2 n SER 2 Ca 0.00 0.30 -0.11 0.00 -0.26 0.00 0.00 58.87 58.80 1jj2 n SER 2 Cb 0.00 -0.28 -0.08 0.00 -0.26 0.00 0.00 64.21 63.60 1jj2 n SER 2 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1jj2 s SER 3 N -4.01 0.04 -0.09 4.04 1.04 -1.26 -5.09 113.70 108.37 1jj2 s SER 3 Ca 0.10 -1.17 0.18 0.00 0.48 0.00 0.00 55.95 55.53 1jj2 s SER 3 Cb 0.14 0.47 0.38 0.00 0.10 0.00 0.00 66.02 67.12 1jj2 s SER 3 CO 0.64 -0.97 1.17 -3.20 0.98 0.00 0.00 173.24 171.86 1jj2 n ASN 4 N -0.32 1.27 -4.72 7.02 5.15 -1.26 -4.95 115.26 117.46 1jj2 n ASN 4 Ca 0.00 -2.79 -0.29 0.00 -0.60 0.00 0.00 54.58 50.91 1jj2 n ASN 4 Cb 0.64 -0.39 0.16 0.00 -0.53 0.00 0.00 39.78 39.66 1jj2 n ASN 4 CO 0.00 0.00 0.00 -0.83 1.40 0.00 0.00 177.26 177.83 1jj2 s GLY 5 N -2.44 1.57 0.41 8.20 0.00 -1.26 -4.94 107.32 108.86 1jj2 s GLY 5 Ca 0.33 -0.39 0.08 0.00 0.00 0.00 0.00 44.72 44.73 1jj2 s GLY 5 CO -0.11 0.19 2.02 -2.55 0.00 0.00 0.00 173.10 172.65 1jj2 h PRO 6 N -1.73 0.42 -0.37 2.90 0.11 -2.05 -2.65 132.00 128.63 1jj2 h PRO 6 Ca -0.53 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 65.54 1jj2 h PRO 6 Cb 1.33 -0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.35 1jj2 h PRO 6 CO 0.59 0.35 0.00 1.28 -0.21 0.00 0.00 178.00 180.01 1jj2 n LEU 7 N -4.42 1.97 -4.71 2.35 4.77 -1.26 -4.63 117.00 111.07 1jj2 n LEU 7 Ca 0.01 -0.98 -0.42 0.00 -0.03 0.00 0.00 56.01 54.59 1jj2 n LEU 7 Cb 0.13 -0.25 -0.03 0.00 -2.33 0.00 0.00 43.42 40.94 1jj2 n LEU 7 CO 0.36 0.48 1.33 -0.70 -1.33 0.00 0.00 177.39 177.53 1jj2 s GLU 8 N -1.52 4.16 -1.53 3.23 -6.30 -1.00 -2.26 118.70 113.48 1jj2 s GLU 8 Ca 0.24 2.50 0.00 0.00 -2.50 0.00 0.00 54.97 55.22 1jj2 s GLU 8 Cb 0.13 -3.18 0.00 0.00 0.00 0.00 0.00 34.13 31.08 1jj2 s GLU 8 CO 0.16 -0.71 0.00 0.41 0.02 0.00 0.00 175.26 175.14 1jj2 n GLY 9 N 3.92 -0.21 0.86 -1.50 0.00 -1.26 -4.89 105.19 102.10 1jj2 n GLY 9 Ca 0.15 -0.15 0.08 0.00 0.00 0.00 0.00 46.02 46.10 1jj2 n GLY 9 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1jj2 n THR 10 N -3.91 0.94 -0.24 2.61 -2.24 -0.96 -4.71 114.28 105.76 1jj2 n THR 10 Ca -0.21 -0.97 0.02 0.00 -2.27 0.00 0.00 64.05 60.62 1jj2 n THR 10 Cb 0.65 0.55 0.10 0.00 -2.10 0.00 0.00 70.33 69.54 1jj2 n THR 10 CO 0.00 0.00 0.00 -0.09 -0.57 0.00 0.00 175.07 174.41 1jj2 h ARG 11 N 2.78 0.03 0.29 -0.78 2.43 -1.90 -1.97 114.38 115.26 1jj2 h ARG 11 Ca 0.00 -0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.15 1jj2 h ARG 11 Cb 0.80 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.35 1jj2 h ARG 11 CO 0.00 0.02 -0.14 0.78 -1.51 0.00 0.00 179.97 179.12 1jj2 h GLY 12 N 0.03 -0.40 1.52 2.80 0.00 -1.94 -3.28 103.07 101.79 1jj2 h GLY 12 Ca 0.36 0.15 0.01 0.00 0.00 0.00 0.00 47.33 47.85 1jj2 h GLY 12 CO -0.71 -0.15 0.23 0.07 0.00 0.00 0.00 176.54 175.99 1jj2 h LYS 13 N -1.10 0.00 -0.29 4.80 2.10 -1.87 -1.28 116.57 118.93 1jj2 h LYS 13 Ca -0.04 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.57 1jj2 h LYS 13 Cb 0.31 0.00 -0.03 0.00 -0.90 0.00 0.00 32.23 31.62 1jj2 h LYS 13 CO 0.06 0.00 0.00 1.28 -2.00 0.00 0.00 179.45 178.80 1jj2 n LEU 14 N -3.11 3.97 -4.27 7.07 4.77 -0.75 -4.84 117.00 119.84 1jj2 n LEU 14 Ca -0.01 -3.17 -0.30 0.00 -0.03 0.00 0.00 56.01 52.50 1jj2 n LEU 14 Cb 0.30 -0.57 -0.16 0.00 -2.33 0.00 0.00 43.42 40.66 1jj2 n LEU 14 CO 0.18 0.79 -0.56 -0.75 -1.33 0.00 0.00 177.39 175.72 1jj2 s LYS 15 N -2.92 2.13 0.31 3.23 2.20 -0.49 -4.69 119.74 119.51 1jj2 s LYS 15 Ca 0.43 -0.87 -0.12 0.00 -0.36 0.00 0.00 55.97 55.05 1jj2 s LYS 15 Cb 0.36 -1.96 -0.08 0.00 -1.51 0.00 0.00 37.83 34.64 1jj2 s LYS 15 CO 0.07 0.47 0.69 -0.80 -0.36 0.00 0.00 175.35 175.42 1jj2 s ASN 16 N -0.42 6.67 0.34 1.43 0.02 -1.26 -4.94 114.94 116.77 1jj2 s ASN 16 Ca 0.05 1.14 -0.28 0.00 -1.02 0.00 0.00 52.86 52.75 1jj2 s ASN 16 Cb -0.11 -2.32 -0.09 0.00 0.02 0.00 0.00 41.25 38.75 1jj2 s ASN 16 CO 0.01 -0.21 1.16 -0.54 0.02 0.00 0.00 177.10 177.54 1jj2 s LYS 17 N -3.14 4.36 0.46 -0.60 3.01 -1.26 -4.87 119.74 117.70 1jj2 s LYS 17 Ca 0.51 1.89 0.38 0.00 -1.01 0.00 0.00 55.97 57.75 1jj2 s LYS 17 Cb -0.10 -2.96 1.48 0.00 -1.01 0.00 0.00 37.83 35.23 1jj2 s LYS 17 CO 0.22 -0.07 1.42 -2.30 0.51 0.00 0.00 175.35 175.13 1jj2 n PRO 18 N 0.67 -0.02 0.17 -1.68 -0.02 -1.26 -0.52 135.00 132.34 1jj2 n PRO 18 Ca 0.01 1.06 0.10 0.00 -2.02 0.00 0.00 63.50 62.66 1jj2 n PRO 18 Cb 0.45 -2.27 0.09 0.00 -0.02 0.00 0.00 33.50 31.75 1jj2 n PRO 18 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1jj2 h ARG 19 N 0.00 0.00 -0.29 -0.52 3.08 -2.05 -3.18 114.38 111.42 1jj2 h ARG 19 Ca 0.83 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.88 1jj2 h ARG 19 Cb 3.04 0.00 0.00 0.00 0.08 0.00 0.00 29.97 33.09 1jj2 h ARG 19 CO -0.21 0.05 0.00 -0.25 -1.07 0.00 0.00 179.97 178.50 1jj2 n ASP 20 N -2.96 2.24 -4.74 7.04 8.00 0.33 -4.93 116.55 121.53 1jj2 n ASP 20 Ca 0.02 -1.85 -0.35 0.00 0.71 0.00 0.00 54.79 53.32 1jj2 n ASP 20 Cb 0.57 -0.19 0.06 0.00 -0.02 0.00 0.00 41.12 41.54 1jj2 n ASP 20 CO 0.00 0.00 0.00 -0.60 -0.39 0.00 0.00 177.20 176.21 1jj2 s ARG 21 N -1.62 2.64 0.00 -1.24 3.00 -1.17 -4.89 118.95 115.67 1jj2 s ARG 21 Ca 0.33 1.73 0.00 0.00 -1.00 0.00 0.00 55.73 56.78 1jj2 s ARG 21 Cb 0.18 -1.90 0.00 0.00 0.00 0.00 0.00 34.95 33.23 1jj2 s ARG 21 CO 0.26 -1.44 0.00 0.41 0.00 0.00 0.00 175.30 174.52 1jj2 n GLY 22 N 0.28 1.43 3.49 8.12 0.00 -1.26 -4.97 105.19 112.29 1jj2 n GLY 22 Ca 0.13 -1.82 -0.59 0.00 0.00 0.00 0.00 46.02 43.74 1jj2 n GLY 22 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 1jj2 n THR 23 N 1.33 0.08 -2.01 2.61 -1.04 -1.26 -4.86 114.28 109.14 1jj2 n THR 23 Ca 0.00 -0.02 -0.30 0.00 -2.04 0.00 0.00 64.05 61.69 1jj2 n THR 23 Cb 0.00 0.00 0.01 0.00 -1.82 0.00 0.00 70.33 68.52 1jj2 n THR 23 CO 0.00 0.00 0.00 -0.44 -0.64 0.00 0.00 175.07 173.99 1jj2 s SER 24 N -0.04 6.25 0.25 8.00 0.01 -1.26 -5.02 113.70 121.88 1jj2 s SER 24 Ca 0.90 1.34 -0.30 0.00 1.31 0.00 0.00 55.95 59.20 1jj2 s SER 24 Cb -1.26 -2.44 -0.10 0.00 0.21 0.00 0.00 66.02 62.44 1jj2 s SER 24 CO 0.57 -0.82 1.40 -2.84 0.41 0.00 0.00 173.24 171.96 1jj2 s PRO 25 N -5.08 4.30 0.52 12.44 0.02 -1.26 -4.93 135.00 141.01 1jj2 s PRO 25 Ca 0.54 2.24 0.29 0.00 0.02 0.00 0.00 61.00 64.08 1jj2 s PRO 25 Cb -0.11 -3.12 1.39 0.00 0.02 0.00 0.00 34.50 32.68 1jj2 s PRO 25 CO 0.52 -0.36 2.03 -1.35 -0.33 0.00 0.00 177.00 177.51 1jj2 h PRO 26 N 4.93 0.00 -0.60 5.54 0.11 -2.00 -3.31 132.00 136.66 1jj2 h PRO 26 Ca -0.46 0.00 0.12 0.00 0.11 0.00 0.00 66.00 65.77 1jj2 h PRO 26 Cb 1.22 0.00 -0.12 0.00 0.11 0.00 0.00 31.00 32.21 1jj2 h PRO 26 CO 0.76 0.12 -0.24 0.37 -0.21 0.00 0.00 178.00 178.80 1jj2 h GLN 27 N 0.00 -0.08 0.00 1.05 5.75 -2.00 -0.53 115.11 119.31 1jj2 h GLN 27 Ca -0.00 0.01 0.00 0.00 -0.15 0.00 0.00 58.65 58.50 1jj2 h GLN 27 Cb 0.43 0.02 0.00 0.00 1.07 0.00 0.00 27.48 29.00 1jj2 h GLN 27 CO 0.02 -0.06 0.00 2.89 -2.65 0.00 0.00 178.83 179.03 1jj2 n ARG 28 N -5.44 0.00 0.02 1.69 1.85 -1.25 -2.62 116.66 110.92 1jj2 n ARG 28 Ca 0.06 0.08 0.13 0.00 -1.00 0.00 0.00 57.85 57.11 1jj2 n ARG 28 Cb 0.34 -1.50 0.33 0.00 -1.05 0.00 0.00 32.46 30.58 1jj2 n ARG 28 CO 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 177.63 177.62 1jj2 n ALA 29 N -1.50 3.01 0.33 2.89 0.00 -0.23 -3.39 120.51 121.62 1jj2 n ALA 29 Ca 0.06 -0.24 0.04 0.00 0.00 0.00 0.00 53.44 53.30 1jj2 n ALA 29 Cb 0.29 -1.24 0.02 0.00 0.00 0.00 0.00 19.45 18.52 1jj2 n ALA 29 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 1jj2 n VAL 30 N -1.71 0.00 -1.55 0.00 0.31 -1.07 -4.33 118.33 109.96 1jj2 n VAL 30 Ca 0.05 -0.47 -0.40 0.00 -0.01 0.00 0.00 64.34 63.51 1jj2 n VAL 30 Cb 0.37 1.14 0.02 0.00 -0.91 0.00 0.00 33.84 34.46 1jj2 n VAL 30 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 1jj2 n GLU 31 N 0.18 0.96 -4.96 5.55 4.07 -1.12 -4.99 120.64 120.34 1jj2 n GLU 31 Ca 0.04 0.35 -0.32 0.00 -0.06 0.00 0.00 57.16 57.17 1jj2 n GLU 31 Cb 0.18 -1.89 -0.15 0.00 -0.06 0.00 0.00 31.44 29.53 1jj2 n GLU 31 CO 0.00 0.00 0.00 -1.21 -0.06 0.00 0.00 177.13 175.86 1jj2 s GLU 32 N -2.07 2.87 0.15 5.31 0.41 -1.26 -4.83 118.70 119.28 1jj2 s GLU 32 Ca 0.66 -0.75 0.10 0.00 -0.41 0.00 0.00 54.97 54.58 1jj2 s GLU 32 Cb -0.52 -2.42 -0.04 0.00 -1.78 0.00 0.00 34.13 29.37 1jj2 s GLU 32 CO 0.55 0.39 -0.23 -0.06 -0.49 0.00 0.00 175.26 175.42 1jj2 s PHE 33 N -0.14 2.39 0.11 1.61 0.40 -1.26 -5.14 117.98 115.95 1jj2 s PHE 33 Ca -0.02 -0.33 0.02 0.00 -0.60 0.00 0.00 56.93 56.00 1jj2 s PHE 33 Cb -0.14 -1.25 -0.04 0.00 0.51 0.00 0.00 43.02 42.11 1jj2 s PHE 33 CO 0.04 0.40 0.19 -0.51 0.70 0.00 0.00 175.22 176.04 1jj2 s ASP 34 N -2.29 6.02 0.19 1.36 1.01 -1.26 -5.04 116.67 116.66 1jj2 s ASP 34 Ca 0.17 0.11 -0.33 0.00 0.71 0.00 0.00 52.55 53.22 1jj2 s ASP 34 Cb -0.10 -1.75 -0.13 0.00 1.01 0.00 0.00 42.92 41.96 1jj2 s ASP 34 CO 0.09 0.12 1.63 0.47 0.21 0.00 0.00 175.17 177.68 1jj2 n ASP 35 N -0.02 3.48 0.00 0.27 8.00 -1.26 -1.49 116.55 125.53 1jj2 n ASP 35 Ca -0.07 1.08 0.00 0.00 0.71 0.00 0.00 54.79 56.51 1jj2 n ASP 35 Cb 0.53 -1.50 0.00 0.00 -0.02 0.00 0.00 41.12 40.13 1jj2 n ASP 35 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1jj2 n GLY 36 N 3.48 2.94 3.77 0.44 0.00 0.16 -4.98 105.19 110.99 1jj2 n GLY 36 Ca 0.16 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.80 1jj2 n GLY 36 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1jj2 s GLU 37 N -0.55 3.73 -0.15 1.61 2.02 -0.56 -4.72 118.70 120.08 1jj2 s GLU 37 Ca 0.00 1.88 -0.18 0.00 0.02 0.00 0.00 54.97 56.69 1jj2 s GLU 37 Cb 0.00 -2.45 -0.04 0.00 0.10 0.00 0.00 34.13 31.74 1jj2 s GLU 37 CO 0.00 -0.60 0.50 0.15 0.02 0.00 0.00 175.26 175.33 1jj2 s LYS 38 N -2.63 4.28 -0.01 1.61 -0.14 -1.26 -1.38 119.74 120.21 1jj2 s LYS 38 Ca 0.63 0.45 0.05 0.00 -1.36 0.00 0.00 55.97 55.74 1jj2 s LYS 38 Cb -0.31 -3.49 -0.01 0.00 -1.68 0.00 0.00 37.83 32.34 1jj2 s LYS 38 CO 0.38 0.03 -0.15 0.14 -0.76 0.00 0.00 175.35 174.99 1jj2 s VAL 39 N 1.04 1.21 0.05 3.17 -7.23 -0.32 -1.33 120.40 116.99 1jj2 s VAL 39 Ca 0.26 -0.65 -0.23 0.00 -1.81 0.00 0.00 61.98 59.55 1jj2 s VAL 39 Cb -0.15 -1.01 -0.06 0.00 0.56 0.00 0.00 36.38 35.72 1jj2 s VAL 39 CO 0.10 0.34 0.68 -1.00 -0.31 0.00 0.00 175.10 174.91 1jj2 s HIS 40 N -0.34 3.76 -0.15 2.82 3.76 0.23 -1.01 115.29 124.35 1jj2 s HIS 40 Ca 0.06 1.37 -0.13 0.00 -0.15 0.00 0.00 55.06 56.20 1jj2 s HIS 40 Cb -0.06 -2.69 -0.05 0.00 1.11 0.00 0.00 32.58 30.90 1jj2 s HIS 40 CO -0.01 0.39 0.28 -0.51 -0.85 0.00 0.00 174.74 174.05 1jj2 s LEU 41 N -0.44 4.26 -0.30 0.89 1.02 0.70 -2.42 118.68 122.39 1jj2 s LEU 41 Ca 0.34 0.51 -0.06 0.00 0.02 0.00 0.00 54.13 54.94 1jj2 s LEU 41 Cb -0.20 -2.35 0.17 0.00 0.02 0.00 0.00 46.19 43.83 1jj2 s LEU 41 CO 0.21 0.13 0.69 -0.75 0.02 0.00 0.00 176.35 176.65 1jj2 s LYS 42 N 0.31 0.51 0.32 1.70 2.47 -0.60 -0.81 119.74 123.64 1jj2 s LYS 42 Ca 0.16 1.05 -0.29 0.00 -1.56 0.00 0.00 55.97 55.34 1jj2 s LYS 42 Cb -0.13 0.61 -0.10 0.00 -1.46 0.00 0.00 37.83 36.74 1jj2 s LYS 42 CO 0.04 -0.42 1.41 0.42 0.16 0.00 0.00 175.35 176.97 1jj2 s ILE 43 N 2.85 2.47 -0.40 5.43 1.01 -1.26 -4.48 121.20 126.81 1jj2 s ILE 43 Ca 0.09 0.44 -0.17 0.00 0.00 0.00 0.00 60.65 61.02 1jj2 s ILE 43 Cb -0.13 -3.28 0.01 0.00 0.01 0.00 0.00 42.46 39.07 1jj2 s ILE 43 CO -0.19 0.09 0.41 -0.62 0.00 0.00 0.00 174.94 174.63 1jj2 s ASP 44 N -0.09 6.18 0.44 3.58 -1.08 -1.26 -4.96 116.67 119.48 1jj2 s ASP 44 Ca 0.54 -0.62 0.28 0.00 -0.52 0.00 0.00 52.55 52.23 1jj2 s ASP 44 Cb -0.43 -2.21 1.35 0.00 -1.46 0.00 0.00 42.92 40.17 1jj2 s ASP 44 CO 0.53 -0.52 1.68 -0.65 0.52 0.00 0.00 175.17 176.72 1jj2 h PRO 45 N 8.67 0.16 0.00 4.34 0.11 -1.88 -0.38 132.00 143.01 1jj2 h PRO 45 Ca -0.27 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.83 1jj2 h PRO 45 Cb 1.12 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.19 1jj2 h PRO 45 CO 0.77 0.11 0.00 0.77 -0.21 0.00 0.00 178.00 179.43 1jj2 h SER 46 N 0.17 0.00 -3.50 -2.05 0.02 -1.92 -3.43 113.55 102.84 1jj2 h SER 46 Ca 0.74 0.00 -0.72 0.00 -0.84 0.00 0.00 61.79 60.97 1jj2 h SER 46 Cb 2.28 0.00 -0.23 0.00 0.14 0.00 0.00 62.40 64.59 1jj2 h SER 46 CO -0.34 0.00 -0.45 -0.69 -1.14 0.00 0.00 176.83 174.20 1jj2 s VAL 47 N -3.22 4.87 0.08 2.27 1.01 -0.15 -4.81 120.40 120.45 1jj2 s VAL 47 Ca 0.08 -0.88 -0.28 0.00 0.00 0.00 0.00 61.98 60.90 1jj2 s VAL 47 Cb 0.08 -3.77 -0.16 0.00 0.00 0.00 0.00 36.38 32.53 1jj2 s VAL 47 CO 0.62 -0.34 1.68 -0.65 0.00 0.00 0.00 175.10 176.42 1jj2 h PRO 48 N 8.55 -0.42 -7.62 2.72 0.11 -1.83 -3.44 132.00 130.07 1jj2 h PRO 48 Ca -0.26 0.03 -0.46 0.00 0.11 0.00 0.00 66.00 65.42 1jj2 h PRO 48 Cb 1.11 0.10 0.11 0.00 0.11 0.00 0.00 31.00 32.43 1jj2 h PRO 48 CO 0.73 -0.28 0.39 -0.80 -0.21 0.00 0.00 178.00 177.82 1jj2 s ASN 49 N -4.81 4.20 -1.38 -2.05 0.01 -1.26 -4.36 114.94 105.29 1jj2 s ASN 49 Ca -0.15 0.59 0.00 0.00 -0.71 0.00 0.00 52.86 52.59 1jj2 s ASN 49 Cb 0.05 -0.99 0.00 0.00 0.41 0.00 0.00 41.25 40.72 1jj2 s ASN 49 CO 0.64 -2.07 0.00 0.61 -1.51 0.00 0.00 177.10 174.77 1jj2 n GLY 50 N -3.37 1.29 3.86 0.66 0.00 -1.26 -4.88 105.19 101.49 1jj2 n GLY 50 Ca 0.10 -0.10 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 1jj2 n GLY 50 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1jj2 s ARG 51 N -3.03 0.89 0.24 1.61 0.52 -1.26 -2.18 118.95 115.74 1jj2 s ARG 51 Ca 0.00 -0.10 0.01 0.00 -0.52 0.00 0.00 55.73 55.12 1jj2 s ARG 51 Cb 0.00 -1.85 -0.05 0.00 0.52 0.00 0.00 34.95 33.58 1jj2 s ARG 51 CO 0.00 -2.29 0.09 -0.59 0.02 0.00 0.00 175.30 172.53 1jj2 s PHE 52 N -3.59 1.43 0.10 -0.53 -0.12 -1.26 -4.76 117.98 109.24 1jj2 s PHE 52 Ca 0.68 -1.19 -0.31 0.00 -0.05 0.00 0.00 56.93 56.07 1jj2 s PHE 52 Cb -0.08 -0.82 -0.10 0.00 -0.63 0.00 0.00 43.02 41.39 1jj2 s PHE 52 CO 0.52 -0.37 1.86 -1.58 -0.05 0.00 0.00 175.22 175.60 1jj2 s HIS 53 N -3.81 1.92 0.61 3.49 5.65 -1.26 -4.84 115.29 117.05 1jj2 s HIS 53 Ca 0.36 -0.13 0.25 0.00 0.25 0.00 0.00 55.06 55.79 1jj2 s HIS 53 Cb 0.07 -4.19 0.97 0.00 -1.18 0.00 0.00 32.58 28.26 1jj2 s HIS 53 CO 0.12 -5.01 1.41 -1.35 -0.65 0.00 0.00 174.74 169.25 1jj2 h PRO 54 N 9.14 0.00 0.00 2.88 0.11 -2.00 -0.24 132.00 141.89 1jj2 h PRO 54 Ca -0.47 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.62 1jj2 h PRO 54 Cb 1.22 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.33 1jj2 h PRO 54 CO 0.95 0.00 -0.10 0.00 -0.21 0.00 0.00 178.00 178.64 1jj2 h ARG 55 N 0.00 0.00 -0.06 1.05 3.08 -1.88 -2.43 114.38 114.14 1jj2 h ARG 55 Ca 0.39 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.44 1jj2 h ARG 55 Cb 2.47 0.00 0.00 0.00 0.08 0.00 0.00 29.97 32.52 1jj2 h ARG 55 CO -0.00 0.10 0.00 1.19 -1.07 0.00 0.00 179.97 180.18 1jj2 n PHE 56 N -3.86 0.06 -1.71 3.04 3.72 -0.10 -4.89 117.46 113.72 1jj2 n PHE 56 Ca -0.02 -0.03 -0.43 0.00 -0.05 0.00 0.00 57.45 56.92 1jj2 n PHE 56 Cb 0.19 0.00 -0.03 0.00 -0.94 0.00 0.00 39.48 38.70 1jj2 n PHE 56 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1jj2 n ASP 57 N -0.06 3.91 0.00 4.37 2.03 -0.92 -1.57 116.55 124.32 1jj2 n ASP 57 Ca 0.18 1.04 0.00 0.00 0.52 0.00 0.00 54.79 56.54 1jj2 n ASP 57 Cb 0.28 -1.55 0.00 0.00 -0.72 0.00 0.00 41.12 39.13 1jj2 n ASP 57 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1jj2 n GLY 58 N 3.99 1.95 3.74 0.27 0.00 0.01 -5.01 105.19 110.13 1jj2 n GLY 58 Ca 0.17 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.88 1jj2 n GLY 58 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1jj2 s GLN 59 N -0.88 1.72 -0.21 1.61 -1.52 -0.61 -4.75 119.66 115.03 1jj2 s GLN 59 Ca 0.00 1.06 -0.03 0.00 -1.95 0.00 0.00 55.36 54.45 1jj2 s GLN 59 Cb 0.00 -1.84 0.06 0.00 -0.22 0.00 0.00 33.01 31.01 1jj2 s GLN 59 CO 0.00 -1.99 0.04 0.99 -0.25 0.00 0.00 175.29 174.09 1jj2 s THR 60 N -2.89 0.53 0.09 -0.19 2.01 -1.26 -0.21 115.64 113.73 1jj2 s THR 60 Ca 0.63 -0.63 0.01 0.00 0.31 0.00 0.00 61.69 62.00 1jj2 s THR 60 Cb -0.18 -1.08 0.01 0.00 0.01 0.00 0.00 72.50 71.25 1jj2 s THR 60 CO 0.57 -0.26 0.05 0.61 -0.69 0.00 0.00 174.62 174.90 1jj2 n GLY 61 N 5.04 3.26 3.20 4.40 0.00 -0.18 -4.88 105.19 116.02 1jj2 n GLY 61 Ca -0.08 -2.20 -0.34 0.00 0.00 0.00 0.00 46.02 43.40 1jj2 n GLY 61 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1jj2 s THR 62 N -0.66 2.57 0.20 2.61 2.01 -0.62 -1.18 115.64 120.57 1jj2 s THR 62 Ca 0.04 -0.77 -0.31 0.00 0.31 0.00 0.00 61.69 60.96 1jj2 s THR 62 Cb -0.00 -2.12 -0.11 0.00 0.01 0.00 0.00 72.50 70.28 1jj2 s THR 62 CO 0.03 0.50 1.60 -0.69 -0.69 0.00 0.00 174.62 175.36 1jj2 s VAL 63 N 1.34 2.40 -0.40 3.82 1.01 -0.48 -1.14 120.40 126.94 1jj2 s VAL 63 Ca 0.05 0.30 0.07 0.00 0.00 0.00 0.00 61.98 62.40 1jj2 s VAL 63 Cb -0.14 -3.19 0.24 0.00 0.00 0.00 0.00 36.38 33.29 1jj2 s VAL 63 CO -0.09 0.03 0.53 -0.62 0.00 0.00 0.00 175.10 174.95 1jj2 n GLU 64 N 3.55 0.64 0.00 2.72 -0.58 0.14 0.39 120.64 127.49 1jj2 n GLU 64 Ca 0.13 -3.07 0.00 0.00 -0.42 0.00 0.00 57.16 53.80 1jj2 n GLU 64 Cb 0.38 -1.30 0.00 0.00 -0.57 0.00 0.00 31.44 29.94 1jj2 n GLU 64 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1jj2 n GLY 65 N 1.66 -0.44 3.29 0.62 0.00 -1.26 -4.69 105.19 104.37 1jj2 n GLY 65 Ca 0.21 -1.80 -0.11 0.00 0.00 0.00 0.00 46.02 44.32 1jj2 n GLY 65 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1jj2 s LYS 66 N -1.17 1.25 -0.24 1.61 -2.85 -1.26 -1.44 119.74 115.63 1jj2 s LYS 66 Ca 0.00 -1.50 -0.03 0.00 -1.00 0.00 0.00 55.97 53.45 1jj2 s LYS 66 Cb 0.00 0.32 0.08 0.00 -2.06 0.00 0.00 37.83 36.17 1jj2 s LYS 66 CO 0.00 -0.44 0.07 -1.14 0.10 0.00 0.00 175.35 173.95 1jj2 s GLN 67 N -4.10 0.55 5.25 1.78 0.74 -0.17 -4.84 119.66 118.86 1jj2 s GLN 67 Ca 0.32 -0.60 0.00 0.00 0.05 0.00 0.00 55.36 55.13 1jj2 s GLN 67 Cb 0.05 -1.89 0.00 0.00 1.10 0.00 0.00 33.01 32.27 1jj2 s GLN 67 CO 0.10 -0.81 0.00 0.41 -0.55 0.00 0.00 175.29 174.44 1jj2 n GLY 68 N 5.04 1.57 0.08 2.59 0.00 -1.26 -2.14 105.19 111.07 1jj2 n GLY 68 Ca -0.06 -0.64 0.12 0.00 0.00 0.00 0.00 46.02 45.44 1jj2 n GLY 68 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1jj2 h ASP 69 N 7.75 0.00 -4.31 1.61 3.32 -2.00 -3.46 116.42 119.33 1jj2 h ASP 69 Ca 0.00 -0.17 -0.51 0.00 0.02 0.00 0.00 57.03 56.37 1jj2 h ASP 69 Cb 0.00 0.00 0.10 0.00 0.22 0.00 0.00 39.33 39.65 1jj2 h ASP 69 CO 0.00 0.08 0.36 0.00 -1.72 0.00 0.00 179.24 177.97 1jj2 s ALA 70 N -3.19 2.63 0.21 3.45 0.00 -0.91 -4.75 121.76 119.19 1jj2 s ALA 70 Ca 0.06 0.15 0.05 0.00 0.00 0.00 0.00 51.96 52.22 1jj2 s ALA 70 Cb 0.12 -3.20 -0.04 0.00 0.00 0.00 0.00 23.12 20.01 1jj2 s ALA 70 CO 0.72 -1.25 0.22 0.71 0.00 0.00 0.00 175.76 176.16 1jj2 s TYR 71 N -2.94 3.23 -0.33 0.00 1.51 0.25 -1.00 117.35 118.06 1jj2 s TYR 71 Ca 0.59 -0.03 -0.04 0.00 -1.01 0.00 0.00 57.07 56.58 1jj2 s TYR 71 Cb -0.15 -1.50 0.05 0.00 -0.11 0.00 0.00 41.96 40.25 1jj2 s TYR 71 CO 0.53 0.51 0.08 0.15 -1.11 0.00 0.00 175.55 175.70 1jj2 s LYS 72 N -3.53 2.48 -0.13 -0.62 1.02 -0.52 -0.38 119.74 118.06 1jj2 s LYS 72 Ca 0.33 -1.29 -0.03 0.00 0.02 0.00 0.00 55.97 55.00 1jj2 s LYS 72 Cb -0.09 -3.38 -0.03 0.00 -0.52 0.00 0.00 37.83 33.81 1jj2 s LYS 72 CO 0.26 -0.70 -0.03 0.08 -0.92 0.00 0.00 175.35 174.03 1jj2 s VAL 73 N 1.32 3.96 -0.19 3.17 1.01 0.75 -0.68 120.40 129.74 1jj2 s VAL 73 Ca -0.02 -0.35 -0.13 0.00 0.00 0.00 0.00 61.98 61.48 1jj2 s VAL 73 Cb -0.20 -2.71 -0.05 0.00 0.00 0.00 0.00 36.38 33.43 1jj2 s VAL 73 CO 0.01 0.53 0.27 -1.81 0.00 0.00 0.00 175.10 174.09 1jj2 s ASP 74 N -0.04 6.35 0.34 3.32 1.01 -0.29 0.44 116.67 127.80 1jj2 s ASP 74 Ca 0.02 0.40 0.03 0.00 0.71 0.00 0.00 52.55 53.71 1jj2 s ASP 74 Cb -0.13 -2.17 -0.04 0.00 1.01 0.00 0.00 42.92 41.59 1jj2 s ASP 74 CO 0.02 0.07 0.12 0.27 0.21 0.00 0.00 175.17 175.87 1jj2 s ILE 75 N 0.72 0.62 -0.25 0.77 -4.36 0.23 -1.59 121.20 117.34 1jj2 s ILE 75 Ca 0.14 -2.00 0.01 0.00 -0.26 0.00 0.00 60.65 58.54 1jj2 s ILE 75 Cb -0.13 -2.53 0.07 0.00 1.25 0.00 0.00 42.46 41.12 1jj2 s ILE 75 CO 0.04 0.00 -0.01 -0.69 0.24 0.00 0.00 174.94 174.51 1jj2 s VAL 76 N -3.42 1.46 -0.45 8.37 1.01 -1.26 -0.65 120.40 125.45 1jj2 s VAL 76 Ca 0.32 -1.33 -0.25 0.00 0.00 0.00 0.00 61.98 60.72 1jj2 s VAL 76 Cb 0.05 -1.83 0.03 0.00 0.00 0.00 0.00 36.38 34.63 1jj2 s VAL 76 CO 0.16 -0.25 0.90 -0.62 0.00 0.00 0.00 175.10 175.28 1jj2 s ASP 77 N 1.40 6.49 1.90 3.32 -1.08 0.16 -4.79 116.67 124.07 1jj2 s ASP 77 Ca -0.01 0.11 0.00 0.00 -0.52 0.00 0.00 52.55 52.12 1jj2 s ASP 77 Cb -0.19 -2.44 0.00 0.00 -1.46 0.00 0.00 42.92 38.84 1jj2 s ASP 77 CO -0.09 -1.01 0.00 0.61 0.52 0.00 0.00 175.17 175.20 1jj2 n GLY 78 N 4.90 1.25 0.34 2.66 0.00 -1.26 0.17 105.19 113.26 1jj2 n GLY 78 Ca 0.05 0.43 0.05 0.00 0.00 0.00 0.00 46.02 46.56 1jj2 n GLY 78 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1jj2 n GLY 79 N 0.00 -0.26 3.83 -0.02 0.00 -1.26 -5.01 105.19 102.47 1jj2 n GLY 79 Ca 0.00 -0.31 -0.37 0.00 0.00 0.00 0.00 46.02 45.34 1jj2 n GLY 79 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1jj2 s LYS 80 N -1.13 3.76 -0.06 1.61 2.20 0.13 -5.07 119.74 121.18 1jj2 s LYS 80 Ca 0.11 0.09 -0.29 0.00 -0.36 0.00 0.00 55.97 55.52 1jj2 s LYS 80 Cb 0.09 -3.25 -0.02 0.00 -1.51 0.00 0.00 37.83 33.14 1jj2 s LYS 80 CO 0.19 0.65 0.97 -2.00 -0.36 0.00 0.00 175.35 174.80 1jj2 s GLU 81 N -0.76 4.48 0.07 4.03 2.12 -1.26 0.40 118.70 127.78 1jj2 s GLU 81 Ca 0.18 1.36 0.01 0.00 0.36 0.00 0.00 54.97 56.88 1jj2 s GLU 81 Cb -0.14 -3.50 -0.04 0.00 0.26 0.00 0.00 34.13 30.72 1jj2 s GLU 81 CO 0.07 -0.18 -0.06 0.15 -0.54 0.00 0.00 175.26 174.70 1jj2 s LYS 82 N 1.51 0.68 -0.13 4.30 1.02 0.18 -4.93 119.74 122.36 1jj2 s LYS 82 Ca 0.49 -1.10 0.01 0.00 0.02 0.00 0.00 55.97 55.38 1jj2 s LYS 82 Cb -0.19 -0.16 -0.01 0.00 -0.52 0.00 0.00 37.83 36.96 1jj2 s LYS 82 CO 0.22 -0.01 -0.17 0.99 -0.92 0.00 0.00 175.35 175.46 1jj2 s THR 83 N -2.87 2.65 -0.12 2.17 2.01 -1.26 -0.60 115.64 117.62 1jj2 s THR 83 Ca 0.03 -0.79 0.01 0.00 0.31 0.00 0.00 61.69 61.25 1jj2 s THR 83 Cb 0.00 -2.09 -0.01 0.00 0.01 0.00 0.00 72.50 70.41 1jj2 s THR 83 CO -0.04 0.53 -0.16 -0.63 -0.69 0.00 0.00 174.62 173.63 1jj2 s ILE 84 N 0.54 2.77 -0.33 1.82 1.01 0.17 -4.93 121.20 122.26 1jj2 s ILE 84 Ca -0.10 -0.76 -0.20 0.00 0.00 0.00 0.00 60.65 59.58 1jj2 s ILE 84 Cb -0.16 -2.14 -0.00 0.00 0.01 0.00 0.00 42.46 40.16 1jj2 s ILE 84 CO 0.04 0.53 0.63 -0.63 0.00 0.00 0.00 174.94 175.51 1jj2 s ILE 85 N 0.35 4.92 -0.10 2.92 -1.09 -1.26 -0.18 121.20 126.77 1jj2 s ILE 85 Ca -0.13 0.74 -0.17 0.00 -2.23 0.00 0.00 60.65 58.86 1jj2 s ILE 85 Cb -0.16 -4.03 0.04 0.00 -1.58 0.00 0.00 42.46 36.72 1jj2 s ILE 85 CO 0.07 -0.21 0.41 0.54 -1.23 0.00 0.00 174.94 174.52 1jj2 s VAL 86 N 2.64 0.02 0.56 2.92 0.11 0.49 -4.61 120.40 122.54 1jj2 s VAL 86 Ca 0.25 -0.17 -0.05 0.00 -2.93 0.00 0.00 61.98 59.08 1jj2 s VAL 86 Cb -0.15 -0.65 0.00 0.00 -1.53 0.00 0.00 36.38 34.06 1jj2 s VAL 86 CO 0.13 -0.09 0.87 0.42 -3.33 0.00 0.00 175.10 173.10 1jj2 s THR 87 N -0.46 3.88 0.41 5.04 -4.23 -0.93 0.84 115.64 120.20 1jj2 s THR 87 Ca -0.06 0.01 0.10 0.00 -1.18 0.00 0.00 61.69 60.56 1jj2 s THR 87 Cb -0.03 -3.52 0.30 0.00 1.34 0.00 0.00 72.50 70.58 1jj2 s THR 87 CO 0.03 -0.53 2.01 0.00 -0.54 0.00 0.00 174.62 175.59 1jj2 h ALA 88 N -0.08 1.85 -0.08 3.99 0.00 -1.84 -2.33 119.26 120.77 1jj2 h ALA 88 Ca -0.46 -0.02 0.02 0.00 0.00 0.00 0.00 54.91 54.46 1jj2 h ALA 88 Cb 1.25 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.90 1jj2 h ALA 88 CO 0.61 0.06 0.35 0.00 0.00 0.00 0.00 179.25 180.27 1jj2 h ALA 89 N 1.70 1.50 -0.14 0.00 0.00 -1.75 0.55 119.26 121.12 1jj2 h ALA 89 Ca 0.23 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.14 1jj2 h ALA 89 Cb 0.27 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.07 1jj2 h ALA 89 CO -0.06 -0.39 0.00 0.72 0.00 0.00 0.00 179.25 179.51 1jj2 n HIS 90 N -3.07 0.32 -4.42 0.00 -0.00 -0.88 -4.52 115.22 102.66 1jj2 n HIS 90 Ca -0.00 -0.70 -0.27 0.00 -0.00 0.00 0.00 57.72 56.74 1jj2 n HIS 90 Cb 0.42 -0.13 -0.12 0.00 -0.00 0.00 0.00 29.99 30.17 1jj2 n HIS 90 CO 0.00 0.00 0.00 -0.51 -0.00 0.00 0.00 176.34 175.83 1jj2 s LEU 91 N -1.85 2.41 -0.03 2.41 1.43 0.18 -1.55 118.68 121.68 1jj2 s LEU 91 Ca 0.23 -0.84 -0.02 0.00 -1.03 0.00 0.00 54.13 52.46 1jj2 s LEU 91 Cb 0.17 -1.17 0.01 0.00 0.03 0.00 0.00 46.19 45.23 1jj2 s LEU 91 CO 0.07 0.13 0.07 -0.13 0.23 0.00 0.00 176.35 176.72 1jj2 s ARG 92 N -2.55 0.07 0.22 1.70 1.81 -1.02 -4.95 118.95 114.23 1jj2 s ARG 92 Ca 0.19 0.12 -0.30 0.00 -1.72 0.00 0.00 55.73 54.02 1jj2 s ARG 92 Cb -0.08 -0.00 -0.09 0.00 -0.45 0.00 0.00 34.95 34.32 1jj2 s ARG 92 CO 0.09 -0.03 1.38 1.03 -0.68 0.00 0.00 175.30 177.09 1jj2 s ARG 93 N 0.20 4.32 0.45 3.54 0.52 -1.26 -0.60 118.95 126.12 1jj2 s ARG 93 Ca -0.01 2.18 -0.22 0.00 -0.52 0.00 0.00 55.73 57.16 1jj2 s ARG 93 Cb -0.02 -3.15 -0.08 0.00 0.52 0.00 0.00 34.95 32.21 1jj2 s ARG 93 CO -0.01 -0.35 1.08 -1.14 0.02 0.00 0.00 175.30 174.91 1jj2 s GLN 94 N -0.16 3.89 0.00 3.54 0.74 -0.44 -4.82 119.66 122.41 1jj2 s GLN 94 Ca 0.59 1.55 0.00 0.00 0.05 0.00 0.00 55.36 57.54 1jj2 s GLN 94 Cb -0.39 -2.34 0.00 0.00 1.10 0.00 0.00 33.01 31.38 1jj2 s GLN 94 CO 0.40 -0.39 0.00 -1.91 -0.55 0.00 0.00 175.29 172.85