#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dm3 s THR 5 N 0.00 5.40 0.11 5.18 2.01 -1.26 -3.98 115.64 123.10 3dm3 s THR 5 Ca 0.00 0.17 0.09 0.00 0.31 0.00 0.00 61.69 62.26 3dm3 s THR 5 Cb 0.00 -3.36 -0.04 0.00 0.01 0.00 0.00 72.50 69.11 3dm3 s THR 5 CO 0.00 0.60 -0.18 -0.31 -0.69 0.00 0.00 174.62 174.03 3dm3 s TYR 6 N -0.83 2.53 0.23 4.92 2.02 -0.42 -5.02 117.35 120.78 3dm3 s TYR 6 Ca 0.14 -0.26 -0.30 0.00 -0.37 0.00 0.00 57.07 56.28 3dm3 s TYR 6 Cb -0.12 -1.36 -0.09 0.00 -0.40 0.00 0.00 41.96 40.00 3dm3 s TYR 6 CO 0.03 0.37 0.99 -0.80 -1.57 0.00 0.00 175.55 174.56 3dm3 s ASN 7 N -2.05 7.53 0.45 2.29 0.01 -1.26 -4.29 114.94 117.62 3dm3 s ASN 7 Ca 0.17 2.01 0.27 0.00 -0.71 0.00 0.00 52.86 54.60 3dm3 s ASN 7 Cb -0.11 -2.61 1.31 0.00 0.41 0.00 0.00 41.25 40.25 3dm3 s ASN 7 CO 0.09 0.04 1.75 0.40 -1.51 0.00 0.00 177.10 177.88 3dm3 h ILE 8 N 3.29 0.40 0.00 0.60 2.04 -1.89 0.39 117.51 122.35 3dm3 h ILE 8 Ca -0.45 -0.07 0.00 0.00 1.00 0.00 0.00 64.86 65.34 3dm3 h ILE 8 Cb 1.20 0.17 0.00 0.00 -0.74 0.00 0.00 36.82 37.46 3dm3 h ILE 8 CO 0.69 0.04 0.00 0.61 0.00 0.00 0.00 178.15 179.48 3dm3 n GLY 9 N -1.58 -1.12 0.36 5.37 0.00 -1.25 -2.12 105.19 104.85 3dm3 n GLY 9 Ca 0.28 -0.01 0.12 0.00 0.00 0.00 0.00 46.02 46.41 3dm3 n GLY 9 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3dm3 n GLU 10 N -1.73 0.99 -1.44 1.61 1.02 0.14 -4.97 120.64 116.25 3dm3 n GLU 10 Ca 0.03 -0.73 -0.32 0.00 -0.02 0.00 0.00 57.16 56.13 3dm3 n GLU 10 Cb 0.20 -1.48 0.08 0.00 -0.02 0.00 0.00 31.44 30.21 3dm3 n GLU 10 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 3dm3 s LEU 11 N -2.51 3.17 -0.03 -4.62 1.43 -0.90 -4.98 118.68 110.24 3dm3 s LEU 11 Ca 0.21 1.91 -0.11 0.00 -1.03 0.00 0.00 54.13 55.10 3dm3 s LEU 11 Cb 0.19 -4.53 0.02 0.00 0.03 0.00 0.00 46.19 41.89 3dm3 s LEU 11 CO 0.56 -1.90 0.24 -0.44 0.23 0.00 0.00 176.35 175.03 3dm3 s SER 12 N -3.05 -0.13 0.74 2.29 0.01 -1.26 -5.12 113.70 107.18 3dm3 s SER 12 Ca 0.64 0.07 -0.15 0.00 1.31 0.00 0.00 55.95 57.82 3dm3 s SER 12 Cb -0.19 0.32 0.04 0.00 0.21 0.00 0.00 66.02 66.41 3dm3 s SER 12 CO 0.50 -0.35 1.21 -2.84 0.41 0.00 0.00 173.24 172.18 3dm3 s PRO 13 N -1.06 2.09 0.00 12.44 0.02 -1.26 -4.00 135.00 143.23 3dm3 s PRO 13 Ca -0.11 1.79 0.00 0.00 0.02 0.00 0.00 61.00 62.69 3dm3 s PRO 13 Cb -0.05 -1.82 0.00 0.00 0.02 0.00 0.00 34.50 32.64 3dm3 s PRO 13 CO 0.03 -1.88 0.00 0.41 -0.33 0.00 0.00 177.00 175.23 3dm3 n GLY 14 N 0.45 0.98 3.36 0.52 0.00 0.15 -4.93 105.19 105.72 3dm3 n GLY 14 Ca 0.14 -0.55 -0.10 0.00 0.00 0.00 0.00 46.02 45.51 3dm3 n GLY 14 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 3dm3 s MET 15 N -2.66 1.14 -0.16 1.61 0.23 -1.21 -4.99 119.30 113.27 3dm3 s MET 15 Ca 0.00 -0.91 -0.04 0.00 -1.03 0.00 0.00 55.69 53.71 3dm3 s MET 15 Cb 0.00 0.44 -0.03 0.00 -1.53 0.00 0.00 34.83 33.71 3dm3 s MET 15 CO 0.00 -0.44 -0.02 0.99 -2.03 0.00 0.00 175.02 173.52 3dm3 s THR 16 N -3.87 4.05 0.10 3.16 2.01 -1.26 0.52 115.64 120.36 3dm3 s THR 16 Ca 0.09 -0.30 -0.12 0.00 0.31 0.00 0.00 61.69 61.67 3dm3 s THR 16 Cb 0.02 -2.79 0.01 0.00 0.01 0.00 0.00 72.50 69.76 3dm3 s THR 16 CO -0.06 0.49 0.28 0.00 -0.69 0.00 0.00 174.62 174.64 3dm3 s ALA 17 N 0.36 -0.54 -0.17 7.40 0.00 -0.30 -4.93 121.76 123.59 3dm3 s ALA 17 Ca -0.03 -0.36 -0.05 0.00 0.00 0.00 0.00 51.96 51.52 3dm3 s ALA 17 Cb -0.14 0.57 -0.03 0.00 0.00 0.00 0.00 23.12 23.52 3dm3 s ALA 17 CO 0.02 -0.57 0.00 0.99 0.00 0.00 0.00 175.76 176.21 3dm3 s THR 18 N -3.82 4.28 0.19 0.00 2.01 -1.26 -1.98 115.64 115.06 3dm3 s THR 18 Ca 0.04 -0.22 -0.03 0.00 0.31 0.00 0.00 61.69 61.78 3dm3 s THR 18 Cb 0.03 -2.90 -0.03 0.00 0.01 0.00 0.00 72.50 69.62 3dm3 s THR 18 CO -0.11 0.48 0.18 0.72 -0.69 0.00 0.00 174.62 175.20 3dm3 s PHE 19 N 0.35 0.91 0.06 4.92 -0.12 -0.01 -1.30 117.98 122.78 3dm3 s PHE 19 Ca -0.01 -1.20 0.01 0.00 -0.05 0.00 0.00 56.93 55.69 3dm3 s PHE 19 Cb -0.13 -0.39 -0.03 0.00 -0.63 0.00 0.00 43.02 41.84 3dm3 s PHE 19 CO 0.02 -0.67 -0.06 -1.21 -0.05 0.00 0.00 175.22 173.24 3dm3 s GLU 20 N -4.10 0.60 0.00 1.99 2.02 -1.26 -0.71 118.70 117.24 3dm3 s GLU 20 Ca 0.32 -0.95 0.00 0.00 0.02 0.00 0.00 54.97 54.35 3dm3 s GLU 20 Cb 0.06 -0.17 0.00 0.00 0.10 0.00 0.00 34.13 34.12 3dm3 s GLU 20 CO 0.08 0.00 0.00 0.41 0.02 0.00 0.00 175.26 175.78 3dm3 n GLY 21 N 0.91 -0.19 3.84 -1.39 0.00 -0.66 -4.62 105.19 103.09 3dm3 n GLY 21 Ca -0.19 -1.02 -0.37 0.00 0.00 0.00 0.00 46.02 44.45 3dm3 n GLY 21 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3dm3 s GLU 22 N -2.00 3.91 -0.26 1.61 2.12 -0.62 0.03 118.70 123.49 3dm3 s GLU 22 Ca 0.00 0.39 -0.26 0.00 0.36 0.00 0.00 54.97 55.46 3dm3 s GLU 22 Cb 0.00 -3.13 0.00 0.00 0.26 0.00 0.00 34.13 31.26 3dm3 s GLU 22 CO 0.00 0.63 0.90 0.08 -0.54 0.00 0.00 175.26 176.33 3dm3 s VAL 23 N -1.21 4.75 -0.65 3.70 1.01 0.19 -1.19 120.40 127.01 3dm3 s VAL 23 Ca 0.28 1.62 0.16 0.00 0.00 0.00 0.00 61.98 64.04 3dm3 s VAL 23 Cb -0.16 -4.20 -0.18 0.00 0.00 0.00 0.00 36.38 31.84 3dm3 s VAL 23 CO 0.16 -0.18 0.63 2.30 0.00 0.00 0.00 175.10 178.01 3dm3 n ILE 24 N 5.40 0.00 -3.50 2.22 -5.35 -0.67 -0.78 119.36 116.68 3dm3 n ILE 24 Ca 0.07 -0.16 -0.11 0.00 -0.27 0.00 0.00 62.75 62.29 3dm3 n ILE 24 Cb 0.47 0.88 -0.03 0.00 -1.74 0.00 0.00 39.64 39.23 3dm3 n ILE 24 CO 0.00 0.00 0.00 -0.94 -1.76 0.00 0.00 176.55 173.85 3dm3 s SER 25 N -2.69 -0.45 0.16 7.28 1.04 -1.25 -4.94 113.70 112.84 3dm3 s SER 25 Ca 0.04 0.17 -0.16 0.00 0.48 0.00 0.00 55.95 56.48 3dm3 s SER 25 Cb 0.12 0.44 0.03 0.00 0.10 0.00 0.00 66.02 66.71 3dm3 s SER 25 CO 0.66 -0.65 0.44 0.00 0.98 0.00 0.00 173.24 174.66 3dm3 s ALA 26 N -2.67 -0.84 -0.05 5.32 0.00 -1.26 -1.46 121.76 120.80 3dm3 s ALA 26 Ca 0.01 -0.20 0.03 0.00 0.00 0.00 0.00 51.96 51.79 3dm3 s ALA 26 Cb -0.01 0.78 0.01 0.00 0.00 0.00 0.00 23.12 23.89 3dm3 s ALA 26 CO -0.06 -0.71 -0.12 -0.51 0.00 0.00 0.00 175.76 174.36 3dm3 s LEU 27 N -2.85 1.75 1.13 0.00 1.43 0.39 -4.96 118.68 115.57 3dm3 s LEU 27 Ca 0.07 -0.27 -0.13 0.00 -1.03 0.00 0.00 54.13 52.77 3dm3 s LEU 27 Cb 0.01 -0.76 0.27 0.00 0.03 0.00 0.00 46.19 45.73 3dm3 s LEU 27 CO -0.07 0.07 1.04 -2.16 0.23 0.00 0.00 176.35 175.47 3dm3 s PRO 28 N 0.34 -0.66 0.31 1.29 0.04 -1.26 -3.32 135.00 131.74 3dm3 s PRO 28 Ca -0.08 0.80 -0.29 0.00 0.04 0.00 0.00 61.00 61.47 3dm3 s PRO 28 Cb -0.12 -1.59 -0.10 0.00 0.04 0.00 0.00 34.50 32.73 3dm3 s PRO 28 CO 0.02 -3.54 1.38 0.42 0.04 0.00 0.00 177.00 175.32 3dm3 s ILE 29 N -2.55 2.61 -0.14 0.56 1.01 -1.26 -4.69 121.20 116.74 3dm3 s ILE 29 Ca 0.68 0.57 0.02 0.00 0.00 0.00 0.00 60.65 61.92 3dm3 s ILE 29 Cb -0.24 -3.36 0.02 0.00 0.01 0.00 0.00 42.46 38.88 3dm3 s ILE 29 CO 0.63 0.12 -0.18 -0.75 0.00 0.00 0.00 174.94 174.76 3dm3 s LYS 30 N -1.35 2.62 -0.03 2.79 2.47 -0.36 -4.97 119.74 120.90 3dm3 s LYS 30 Ca 0.53 -0.70 -0.03 0.00 -1.56 0.00 0.00 55.97 54.22 3dm3 s LYS 30 Cb -0.41 -2.21 -0.04 0.00 -1.46 0.00 0.00 37.83 33.71 3dm3 s LYS 30 CO 0.51 -0.10 0.13 -1.21 0.16 0.00 0.00 175.35 174.84 3dm3 s GLU 31 N 1.07 3.29 -0.08 4.03 2.02 -1.26 -1.33 118.70 126.44 3dm3 s GLU 31 Ca -0.03 -0.35 -0.18 0.00 0.02 0.00 0.00 54.97 54.44 3dm3 s GLU 31 Cb -0.14 -3.02 0.04 0.00 0.10 0.00 0.00 34.13 31.11 3dm3 s GLU 31 CO -0.05 0.68 0.42 -0.59 0.02 0.00 0.00 175.26 175.75 3dm3 s PHE 32 N -1.22 -0.38 -0.02 1.61 -0.12 -0.78 -4.97 117.98 112.10 3dm3 s PHE 32 Ca 0.23 0.78 -0.23 0.00 -0.05 0.00 0.00 56.93 57.66 3dm3 s PHE 32 Cb -0.12 0.17 -0.05 0.00 -0.63 0.00 0.00 43.02 42.40 3dm3 s PHE 32 CO 0.14 -0.36 0.68 0.21 -0.05 0.00 0.00 175.22 175.84 3dm3 s LYS 33 N -0.67 4.42 0.52 1.99 2.20 -1.26 0.19 119.74 127.12 3dm3 s LYS 33 Ca -0.08 0.88 0.03 0.00 -0.36 0.00 0.00 55.97 56.44 3dm3 s LYS 33 Cb -0.04 -3.39 0.03 0.00 -1.51 0.00 0.00 37.83 32.92 3dm3 s LYS 33 CO 0.04 0.21 0.73 1.03 -0.36 0.00 0.00 175.35 177.00 3dm3 s ARG 34 N 0.29 2.59 0.35 4.03 0.52 -0.32 -4.89 118.95 121.51 3dm3 s ARG 34 Ca 0.36 -0.92 0.05 0.00 -0.52 0.00 0.00 55.73 54.70 3dm3 s ARG 34 Cb -0.19 -2.56 0.65 0.00 0.52 0.00 0.00 34.95 33.37 3dm3 s ARG 34 CO 0.19 -0.62 1.89 0.00 0.02 0.00 0.00 175.30 176.78 3dm3 h ALA 35 N 0.20 1.41 0.00 2.13 0.00 -1.98 -2.23 119.26 118.80 3dm3 h ALA 35 Ca -0.41 -0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.30 3dm3 h ALA 35 Cb 1.29 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.94 3dm3 h ALA 35 CO 0.50 0.41 0.00 -0.40 0.00 0.00 0.00 179.25 179.76 3dm3 n ASP 36 N -4.29 0.02 0.00 0.00 5.75 -1.26 -4.87 116.55 111.90 3dm3 n ASP 36 Ca 0.01 -1.79 0.00 0.00 -0.01 0.00 0.00 54.79 53.00 3dm3 n ASP 36 Cb 0.24 -0.01 0.00 0.00 -1.03 0.00 0.00 41.12 40.32 3dm3 n ASP 36 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3dm3 n GLY 37 N 0.39 2.97 3.80 6.12 0.00 -0.84 -5.03 105.19 112.60 3dm3 n GLY 37 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 3dm3 n GLY 37 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3dm3 s SER 38 N -1.42 4.75 -0.28 1.61 1.04 -1.26 -4.73 113.70 113.40 3dm3 s SER 38 Ca 0.00 1.51 -0.12 0.00 0.48 0.00 0.00 55.95 57.82 3dm3 s SER 38 Cb 0.00 -2.29 -0.04 0.00 0.10 0.00 0.00 66.02 63.78 3dm3 s SER 38 CO 0.00 -1.83 0.25 -0.63 0.98 0.00 0.00 173.24 172.01 3dm3 s ILE 39 N -3.06 5.26 0.51 -1.02 1.01 -1.26 -1.17 121.20 121.47 3dm3 s ILE 39 Ca 0.60 0.25 -0.09 0.00 0.00 0.00 0.00 60.65 61.41 3dm3 s ILE 39 Cb -0.15 -3.60 -0.05 0.00 0.01 0.00 0.00 42.46 38.67 3dm3 s ILE 39 CO 0.55 0.19 0.87 -0.83 0.00 0.00 0.00 174.94 175.72 3dm3 s GLY 40 N 1.72 1.69 -0.01 6.18 0.00 0.49 -4.89 107.32 112.50 3dm3 s GLY 40 Ca 0.09 -0.26 0.00 0.00 0.00 0.00 0.00 44.72 44.56 3dm3 s GLY 40 CO 0.11 -0.05 -0.01 0.54 0.00 0.00 0.00 173.10 173.69 3dm3 s LYS 41 N -4.63 0.18 0.02 2.90 1.02 -1.26 -1.87 119.74 116.10 3dm3 s LYS 41 Ca 0.51 0.01 0.04 0.00 0.02 0.00 0.00 55.97 56.56 3dm3 s LYS 41 Cb -0.10 -0.28 -0.02 0.00 -0.52 0.00 0.00 37.83 36.91 3dm3 s LYS 41 CO 0.44 -0.04 -0.13 -1.17 -0.92 0.00 0.00 175.35 173.52 3dm3 s LEU 42 N 0.46 2.13 -0.02 3.17 2.96 -0.44 -0.84 118.68 126.09 3dm3 s LEU 42 Ca -0.04 -0.38 -0.29 0.00 -0.22 0.00 0.00 54.13 53.19 3dm3 s LEU 42 Cb -0.07 -0.60 0.08 0.00 0.50 0.00 0.00 46.19 46.10 3dm3 s LEU 42 CO -0.01 0.06 0.73 -0.75 -1.32 0.00 0.00 176.35 175.06 3dm3 s LYS 43 N -0.88 1.02 0.22 1.98 2.20 -0.43 -1.22 119.74 122.63 3dm3 s LYS 43 Ca 0.02 0.04 -0.21 0.00 -0.36 0.00 0.00 55.97 55.47 3dm3 s LYS 43 Cb -0.07 0.48 0.04 0.00 -1.51 0.00 0.00 37.83 36.77 3dm3 s LYS 43 CO 0.01 -0.36 0.64 -1.54 -0.36 0.00 0.00 175.35 173.73 3dm3 s SER 44 N -1.61 -0.38 0.18 1.43 1.04 -1.21 0.71 113.70 113.86 3dm3 s SER 44 Ca -0.06 -0.34 -0.22 0.00 0.48 0.00 0.00 55.95 55.80 3dm3 s SER 44 Cb -0.00 0.65 0.06 0.00 0.10 0.00 0.00 66.02 66.83 3dm3 s SER 44 CO 0.02 -1.15 0.62 0.72 0.98 0.00 0.00 173.24 174.44 3dm3 s PHE 45 N -3.84 -0.46 -0.08 5.02 -0.12 -0.81 -0.46 117.98 117.22 3dm3 s PHE 45 Ca 0.07 0.20 0.00 0.00 -0.05 0.00 0.00 56.93 57.15 3dm3 s PHE 45 Cb -0.03 0.58 -0.03 0.00 -0.63 0.00 0.00 43.02 42.91 3dm3 s PHE 45 CO -0.03 -0.92 -0.07 0.42 -0.05 0.00 0.00 175.22 174.57 3dm3 s ILE 46 N -3.78 3.63 -0.08 -4.49 1.01 -0.54 -0.43 121.20 116.52 3dm3 s ILE 46 Ca 0.03 -0.49 0.03 0.00 0.00 0.00 0.00 60.65 60.22 3dm3 s ILE 46 Cb -0.02 -2.50 -0.02 0.00 0.01 0.00 0.00 42.46 39.94 3dm3 s ILE 46 CO -0.09 0.58 -0.17 -0.69 0.00 0.00 0.00 174.94 174.56 3dm3 s VAL 47 N -0.55 2.74 -0.01 2.92 1.01 -0.57 -1.67 120.40 124.27 3dm3 s VAL 47 Ca 0.08 -0.81 0.03 0.00 0.00 0.00 0.00 61.98 61.28 3dm3 s VAL 47 Cb -0.12 -2.08 -0.01 0.00 0.00 0.00 0.00 36.38 34.17 3dm3 s VAL 47 CO 0.02 0.56 -0.10 -0.60 0.00 0.00 0.00 175.10 174.98 3dm3 s ARG 48 N -0.15 0.87 0.22 2.72 3.52 -0.33 -0.76 118.95 125.05 3dm3 s ARG 48 Ca -0.02 -0.37 0.02 0.00 -0.13 0.00 0.00 55.73 55.23 3dm3 s ARG 48 Cb -0.14 -0.84 -0.01 0.00 -1.56 0.00 0.00 34.95 32.41 3dm3 s ARG 48 CO 0.04 0.21 0.06 -0.40 -0.81 0.00 0.00 175.30 174.40 3dm3 n ASP 49 N 2.88 1.42 0.27 -2.12 5.68 0.09 -1.59 116.55 123.18 3dm3 n ASP 49 Ca -0.14 -2.13 0.18 0.00 -0.50 0.00 0.00 54.79 52.20 3dm3 n ASP 49 Cb 0.56 0.47 0.96 0.00 -1.14 0.00 0.00 41.12 41.96 3dm3 n ASP 49 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 3dm3 h GLU 50 N 0.00 0.00 -0.00 0.11 5.08 -2.01 -2.98 114.58 114.77 3dm3 h GLU 50 Ca -0.18 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.18 3dm3 h GLU 50 Cb 0.64 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.89 3dm3 h GLU 50 CO 0.28 0.00 -0.62 0.25 -1.00 0.00 0.00 179.01 177.92 3dm3 n THR 51 N -2.78 0.00 -3.79 1.13 -2.24 -1.26 -5.06 114.28 100.28 3dm3 n THR 51 Ca -0.02 -0.19 0.00 0.00 -2.27 0.00 0.00 64.05 61.57 3dm3 n THR 51 Cb 0.08 1.07 0.00 0.00 -2.10 0.00 0.00 70.33 69.38 3dm3 n THR 51 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3dm3 n GLY 52 N 1.32 -1.16 3.20 3.38 0.00 -1.13 -3.87 105.19 106.93 3dm3 n GLY 52 Ca 0.04 -1.11 -0.09 0.00 0.00 0.00 0.00 46.02 44.87 3dm3 n GLY 52 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3dm3 s SER 53 N -4.00 0.24 -0.10 1.61 1.04 -1.26 -0.73 113.70 110.50 3dm3 s SER 53 Ca 0.00 -0.98 -0.21 0.00 0.48 0.00 0.00 55.95 55.24 3dm3 s SER 53 Cb 0.00 0.32 0.05 0.00 0.10 0.00 0.00 66.02 66.49 3dm3 s SER 53 CO 0.00 -0.75 0.51 -0.51 0.98 0.00 0.00 173.24 173.47 3dm3 s ILE 54 N -3.97 0.02 -0.00 -1.02 2.07 0.06 -4.72 121.20 113.64 3dm3 s ILE 54 Ca 0.15 -0.15 -0.23 0.00 -1.41 0.00 0.00 60.65 59.01 3dm3 s ILE 54 Cb 0.06 -0.78 -0.05 0.00 0.13 0.00 0.00 42.46 41.82 3dm3 s ILE 54 CO -0.03 -0.08 0.70 -0.60 -1.91 0.00 0.00 174.94 173.01 3dm3 s ARG 55 N -0.67 4.43 -0.19 3.50 3.52 -0.71 -1.52 118.95 127.30 3dm3 s ARG 55 Ca -0.08 0.91 -0.01 0.00 -0.13 0.00 0.00 55.73 56.43 3dm3 s ARG 55 Cb -0.03 -3.38 0.01 0.00 -1.56 0.00 0.00 34.95 29.98 3dm3 s ARG 55 CO 0.05 0.24 -0.14 0.08 -0.81 0.00 0.00 175.30 174.72 3dm3 s VAL 56 N 0.16 2.61 -0.15 7.11 1.01 0.43 0.12 120.40 131.69 3dm3 s VAL 56 Ca 0.36 -0.76 -0.07 0.00 0.00 0.00 0.00 61.98 61.52 3dm3 s VAL 56 Cb -0.19 -2.14 -0.04 0.00 0.00 0.00 0.00 36.38 34.01 3dm3 s VAL 56 CO 0.20 0.49 0.08 -0.89 0.00 0.00 0.00 175.10 174.98 3dm3 s THR 57 N 1.30 4.98 -0.17 3.92 2.01 0.46 -1.92 115.64 126.21 3dm3 s THR 57 Ca 0.04 0.02 -0.02 0.00 0.31 0.00 0.00 61.69 62.04 3dm3 s THR 57 Cb -0.14 -3.20 -0.01 0.00 0.01 0.00 0.00 72.50 69.16 3dm3 s THR 57 CO -0.08 0.53 -0.10 -0.76 -0.69 0.00 0.00 174.62 173.52 3dm3 s LEU 58 N -0.24 2.77 0.07 4.42 1.43 0.22 -2.68 118.68 124.66 3dm3 s LEU 58 Ca 0.09 -0.37 0.05 0.00 -1.03 0.00 0.00 54.13 52.87 3dm3 s LEU 58 Cb -0.12 -1.66 -0.04 0.00 0.03 0.00 0.00 46.19 44.40 3dm3 s LEU 58 CO 0.01 0.08 -0.07 0.26 0.23 0.00 0.00 176.35 176.86 3dm3 s TRP 59 N 0.87 2.84 0.00 0.29 0.52 -1.26 -1.31 118.94 120.89 3dm3 s TRP 59 Ca -0.03 -0.09 0.00 0.00 0.02 0.00 0.00 56.10 56.00 3dm3 s TRP 59 Cb -0.15 -1.52 0.00 0.00 -1.15 0.00 0.00 33.47 30.66 3dm3 s TRP 59 CO 0.00 0.41 0.00 -0.25 0.02 0.00 0.00 176.95 177.14 3dm3 n ASP 60 N 0.98 0.00 0.20 2.95 8.00 -0.02 -1.24 116.55 127.42 3dm3 n ASP 60 Ca -0.14 0.00 0.15 0.00 0.71 0.00 0.00 54.79 55.52 3dm3 n ASP 60 Cb 0.52 0.00 0.78 0.00 -0.02 0.00 0.00 41.12 42.40 3dm3 n ASP 60 CO 0.00 0.00 0.00 0.78 -0.39 0.00 0.00 177.20 177.59 3dm3 h ASN 61 N 0.00 0.00 0.20 -2.24 4.21 -1.96 -0.14 115.58 115.65 3dm3 h ASN 61 Ca 0.00 0.00 -0.02 0.00 1.21 0.00 0.00 56.30 57.49 3dm3 h ASN 61 Cb 0.00 0.00 -0.00 0.00 -1.12 0.00 0.00 38.32 37.20 3dm3 h ASN 61 CO 0.00 0.00 -0.09 -0.07 -1.29 0.00 0.00 177.43 175.98 3dm3 h LEU 62 N 0.00 0.00 -0.48 1.61 -0.00 -1.53 -1.29 115.31 113.62 3dm3 h LEU 62 Ca 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.96 3dm3 h LEU 62 Cb 0.38 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.04 3dm3 h LEU 62 CO -0.00 0.09 0.00 0.35 -0.00 0.00 0.00 178.44 178.88 3dm3 n THR 63 N -3.88 1.15 0.34 0.22 -2.24 -0.06 -2.01 114.28 107.78 3dm3 n THR 63 Ca -0.02 0.38 0.15 0.00 -2.27 0.00 0.00 64.05 62.28 3dm3 n THR 63 Cb 0.18 -1.28 0.55 0.00 -2.10 0.00 0.00 70.33 67.68 3dm3 n THR 63 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 3dm3 h ASP 64 N 0.00 0.00 -2.54 3.42 3.32 -1.39 -3.44 116.42 115.79 3dm3 h ASP 64 Ca 0.00 0.00 -0.54 0.00 0.02 0.00 0.00 57.03 56.51 3dm3 h ASP 64 Cb 0.19 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 39.74 3dm3 h ASP 64 CO 0.00 0.00 1.13 -0.63 -1.72 0.00 0.00 179.24 178.02 3dm3 s ILE 65 N -3.47 3.42 -1.06 0.35 1.01 -0.85 -4.90 121.20 115.71 3dm3 s ILE 65 Ca 0.03 0.51 -0.17 0.00 0.00 0.00 0.00 60.65 61.02 3dm3 s ILE 65 Cb 0.09 -3.33 -0.08 0.00 0.01 0.00 0.00 42.46 39.15 3dm3 s ILE 65 CO 0.52 -0.05 2.09 -0.67 0.00 0.00 0.00 174.94 176.83 3dm3 n ASP 66 N 7.31 3.48 -4.85 3.58 -0.08 -1.26 -4.95 116.55 119.78 3dm3 n ASP 66 Ca 0.18 -2.70 -0.36 0.00 -1.51 0.00 0.00 54.79 50.40 3dm3 n ASP 66 Cb 0.42 -1.32 -0.06 0.00 2.34 0.00 0.00 41.12 42.51 3dm3 n ASP 66 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 3dm3 s VAL 67 N 4.12 5.06 0.12 5.18 1.01 -1.26 -5.09 120.40 129.53 3dm3 s VAL 67 Ca 0.53 0.63 -0.05 0.00 0.00 0.00 0.00 61.98 63.10 3dm3 s VAL 67 Cb 0.14 -3.67 -0.02 0.00 0.00 0.00 0.00 36.38 32.82 3dm3 s VAL 67 CO 0.03 0.41 0.13 -0.83 0.00 0.00 0.00 175.10 174.84 3dm3 s GLY 68 N -1.46 0.59 0.31 4.51 0.00 -1.26 -5.10 107.32 104.91 3dm3 s GLY 68 Ca 0.29 -1.10 -0.29 0.00 0.00 0.00 0.00 44.72 43.62 3dm3 s GLY 68 CO 0.16 -1.10 1.35 0.54 0.00 0.00 0.00 173.10 174.05 3dm3 n ARG 69 N -0.09 2.17 0.00 2.90 1.74 -1.26 -2.22 116.66 119.91 3dm3 n ARG 69 Ca -0.09 0.76 0.00 0.00 -0.77 0.00 0.00 57.85 57.75 3dm3 n ARG 69 Cb 0.63 -2.39 0.00 0.00 -1.02 0.00 0.00 32.46 29.68 3dm3 n ARG 69 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3dm3 n GLY 70 N 1.20 3.20 3.76 -0.13 0.00 0.04 -4.66 105.19 108.60 3dm3 n GLY 70 Ca 0.07 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.70 3dm3 n GLY 70 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3dm3 s ASP 71 N 0.07 5.88 -0.24 1.61 1.01 -0.94 -4.11 116.67 119.95 3dm3 s ASP 71 Ca 0.00 2.59 -0.08 0.00 0.71 0.00 0.00 52.55 55.77 3dm3 s ASP 71 Cb 0.00 -2.63 -0.04 0.00 1.01 0.00 0.00 42.92 41.27 3dm3 s ASP 71 CO 0.00 -1.14 0.10 -0.47 0.21 0.00 0.00 175.17 173.88 3dm3 s TYR 72 N -1.37 3.16 0.32 4.23 5.04 -0.26 -0.64 117.35 127.84 3dm3 s TYR 72 Ca 0.64 -0.16 0.08 0.00 -2.44 0.00 0.00 57.07 55.19 3dm3 s TYR 72 Cb -0.36 -2.25 -0.06 0.00 0.35 0.00 0.00 41.96 39.64 3dm3 s TYR 72 CO 0.44 -0.20 -0.07 0.14 -1.34 0.00 0.00 175.55 174.52 3dm3 s VAL 73 N 1.40 1.98 -0.10 3.14 -7.23 0.10 0.29 120.40 119.99 3dm3 s VAL 73 Ca 0.06 -2.16 0.04 0.00 -1.81 0.00 0.00 61.98 58.11 3dm3 s VAL 73 Cb -0.15 -2.60 0.00 0.00 0.56 0.00 0.00 36.38 34.19 3dm3 s VAL 73 CO 0.05 -0.22 -0.23 -0.60 -0.31 0.00 0.00 175.10 173.79 3dm3 s ARG 74 N -3.67 2.97 -0.01 4.82 3.52 0.15 -1.65 118.95 125.09 3dm3 s ARG 74 Ca 0.32 -0.86 0.02 0.00 -0.13 0.00 0.00 55.73 55.08 3dm3 s ARG 74 Cb 0.03 -2.25 -0.00 0.00 -1.56 0.00 0.00 34.95 31.17 3dm3 s ARG 74 CO 0.15 0.18 -0.06 0.08 -0.81 0.00 0.00 175.30 174.84 3dm3 s VAL 75 N 0.35 0.47 0.00 7.11 1.01 0.11 -1.59 120.40 127.86 3dm3 s VAL 75 Ca -0.19 -0.25 0.07 0.00 0.00 0.00 0.00 61.98 61.61 3dm3 s VAL 75 Cb -0.18 -0.40 -0.02 0.00 0.00 0.00 0.00 36.38 35.78 3dm3 s VAL 75 CO 0.09 0.13 -0.21 -0.60 0.00 0.00 0.00 175.10 174.51 3dm3 s ARG 76 N -0.12 1.60 0.00 2.72 3.52 -1.21 -0.83 118.95 124.62 3dm3 s ARG 76 Ca 0.02 -0.79 0.00 0.00 -0.13 0.00 0.00 55.73 54.83 3dm3 s ARG 76 Cb -0.02 -1.59 0.00 0.00 -1.56 0.00 0.00 34.95 31.77 3dm3 s ARG 76 CO -0.00 0.43 0.00 0.41 -0.81 0.00 0.00 175.30 175.33 3dm3 n GLY 77 N 2.37 -0.40 3.72 8.12 0.00 -0.84 -0.35 105.19 117.81 3dm3 n GLY 77 Ca -0.16 -1.07 -0.41 0.00 0.00 0.00 0.00 46.02 44.38 3dm3 n GLY 77 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 3dm3 s TYR 78 N -2.00 3.75 -0.15 1.61 5.04 -0.89 -1.15 117.35 123.56 3dm3 s TYR 78 Ca 0.00 1.75 -0.05 0.00 -2.44 0.00 0.00 57.07 56.33 3dm3 s TYR 78 Cb 0.00 -3.09 -0.03 0.00 0.35 0.00 0.00 41.96 39.19 3dm3 s TYR 78 CO 0.00 0.08 0.02 0.42 -1.34 0.00 0.00 175.55 174.73 3dm3 s ILE 79 N 0.28 4.40 0.25 3.14 -1.09 0.19 -1.47 121.20 126.89 3dm3 s ILE 79 Ca 0.49 -0.18 -0.06 0.00 -2.23 0.00 0.00 60.65 58.67 3dm3 s ILE 79 Cb -0.23 -2.94 -0.02 0.00 -1.58 0.00 0.00 42.46 37.69 3dm3 s ILE 79 CO 0.30 0.50 0.33 0.00 -1.23 0.00 0.00 174.94 174.83 3dm3 s ARG 80 N 0.10 1.47 0.33 2.79 1.70 -0.89 0.30 118.95 124.76 3dm3 s ARG 80 Ca 0.02 -1.51 -0.28 0.00 -0.47 0.00 0.00 55.73 53.49 3dm3 s ARG 80 Cb -0.13 0.38 -0.09 0.00 -0.57 0.00 0.00 34.95 34.54 3dm3 s ARG 80 CO 0.02 -0.56 1.17 -1.21 -1.08 0.00 0.00 175.30 173.63 3dm3 s GLU 81 N -3.91 4.37 0.34 3.89 0.41 -1.26 -1.57 118.70 120.98 3dm3 s GLU 81 Ca 0.31 1.90 0.06 0.00 -0.41 0.00 0.00 54.97 56.83 3dm3 s GLU 81 Cb 0.03 -2.97 -0.01 0.00 -1.78 0.00 0.00 34.13 29.39 3dm3 s GLU 81 CO 0.13 -0.06 0.49 0.20 -0.49 0.00 0.00 175.26 175.52 3dm3 s GLY 82 N -0.90 1.60 0.56 -1.39 0.00 0.29 -4.70 107.32 102.78 3dm3 s GLY 82 Ca 0.50 -1.44 0.33 0.00 0.00 0.00 0.00 44.72 44.11 3dm3 s GLY 82 CO 0.42 -1.35 1.82 -0.97 0.00 0.00 0.00 173.10 173.03 3dm3 h TYR 83 N 0.85 0.00 -0.20 1.90 0.05 -1.96 -2.34 116.97 115.27 3dm3 h TYR 83 Ca -0.46 0.00 -0.10 0.00 0.05 0.00 0.00 58.73 58.23 3dm3 h TYR 83 Cb 1.26 0.00 -0.06 0.00 1.01 0.00 0.00 36.73 38.94 3dm3 h TYR 83 CO 0.42 0.00 -0.23 0.66 -1.05 0.00 0.00 178.16 177.96 3dm3 n TYR 84 N -4.03 0.62 -0.07 4.88 4.01 -1.26 -4.95 117.16 116.36 3dm3 n TYR 84 Ca 0.19 -1.51 0.00 0.00 -0.16 0.00 0.00 57.90 56.43 3dm3 n TYR 84 Cb 1.05 -0.38 0.00 0.00 -0.31 0.00 0.00 39.34 39.70 3dm3 n TYR 84 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3dm3 n GLY 85 N -1.11 1.83 0.00 2.72 0.00 -0.88 -5.03 105.19 102.71 3dm3 n GLY 85 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.29 3dm3 n GLY 85 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3dm3 n GLY 86 N -2.00 -0.09 3.46 -0.02 0.00 -1.26 -4.79 105.19 100.48 3dm3 n GLY 86 Ca 0.00 -1.81 -0.32 0.00 0.00 0.00 0.00 46.02 43.89 3dm3 n GLY 86 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3dm3 s LEU 87 N 0.00 2.63 0.04 0.99 1.43 -1.26 -0.55 118.68 121.96 3dm3 s LEU 87 Ca 0.00 -0.28 0.08 0.00 -1.03 0.00 0.00 54.13 52.90 3dm3 s LEU 87 Cb 0.00 -1.53 -0.03 0.00 0.03 0.00 0.00 46.19 44.66 3dm3 s LEU 87 CO 0.00 0.32 -0.23 -0.70 0.23 0.00 0.00 176.35 175.97 3dm3 s GLU 88 N -0.91 1.55 -0.10 1.70 -6.30 -0.61 -1.75 118.70 112.29 3dm3 s GLU 88 Ca 0.12 -0.99 0.02 0.00 -2.50 0.00 0.00 54.97 51.63 3dm3 s GLU 88 Cb -0.11 -1.67 0.01 0.00 0.00 0.00 0.00 34.13 32.36 3dm3 s GLU 88 CO 0.02 0.43 -0.16 0.00 0.02 0.00 0.00 175.26 175.57 3dm3 s THR 90 N 0.81 4.52 0.26 0.00 2.01 -0.54 -0.40 115.64 122.29 3dm3 s THR 90 Ca -0.10 0.13 -0.30 0.00 0.31 0.00 0.00 61.69 61.73 3dm3 s THR 90 Cb -0.16 -4.46 -0.09 0.00 0.01 0.00 0.00 72.50 67.80 3dm3 s THR 90 CO 0.01 -1.01 1.17 0.00 -0.69 0.00 0.00 174.62 174.11 3dm3 s ALA 91 N 3.59 3.44 -0.13 7.40 0.00 -1.09 -2.09 121.76 132.88 3dm3 s ALA 91 Ca 0.27 0.98 0.14 0.00 0.00 0.00 0.00 51.96 53.35 3dm3 s ALA 91 Cb -0.14 -3.39 -0.24 0.00 0.00 0.00 0.00 23.12 19.36 3dm3 s ALA 91 CO 0.18 -0.32 0.34 0.09 0.00 0.00 0.00 175.76 176.05 3dm3 n ASN 92 N 1.59 0.58 -3.49 0.00 3.02 0.52 -4.85 115.26 112.62 3dm3 n ASN 92 Ca 0.01 0.19 -0.13 0.00 -0.03 0.00 0.00 54.58 54.62 3dm3 n ASN 92 Cb 0.44 0.37 -0.04 0.00 -0.61 0.00 0.00 39.78 39.95 3dm3 n ASN 92 CO 0.00 0.00 0.00 -0.72 -2.62 0.00 0.00 177.26 173.92 3dm3 s TYR 93 N -2.54 -0.51 -0.06 3.10 -0.85 -1.23 -5.04 117.35 110.22 3dm3 s TYR 93 Ca -0.09 0.61 -0.01 0.00 -0.52 0.00 0.00 57.07 57.06 3dm3 s TYR 93 Cb 0.07 0.49 0.03 0.00 0.38 0.00 0.00 41.96 42.93 3dm3 s TYR 93 CO 0.81 -0.63 -0.00 0.08 -1.52 0.00 0.00 175.55 174.29 3dm3 s VAL 94 N -2.40 0.32 0.04 -3.49 1.01 -1.26 -3.31 120.40 111.30 3dm3 s VAL 94 Ca -0.02 0.10 0.09 0.00 0.00 0.00 0.00 61.98 62.15 3dm3 s VAL 94 Cb -0.01 -0.45 -0.03 0.00 0.00 0.00 0.00 36.38 35.90 3dm3 s VAL 94 CO -0.03 0.22 -0.26 -1.61 0.00 0.00 0.00 175.10 173.43 3dm3 s GLU 95 N 1.62 1.78 -0.28 2.72 2.02 -0.62 -4.99 118.70 120.95 3dm3 s GLU 95 Ca -0.01 -1.06 -0.14 0.00 0.02 0.00 0.00 54.97 53.78 3dm3 s GLU 95 Cb -0.13 -1.92 -0.04 0.00 0.10 0.00 0.00 34.13 32.14 3dm3 s GLU 95 CO -0.03 0.50 0.32 0.42 0.02 0.00 0.00 175.26 176.49 3dm3 s ILE 96 N -0.77 5.21 -0.19 -1.63 1.01 -1.26 -0.67 121.20 122.88 3dm3 s ILE 96 Ca 0.11 0.37 0.21 0.00 0.00 0.00 0.00 60.65 61.35 3dm3 s ILE 96 Cb -0.10 -3.68 -0.06 0.00 0.01 0.00 0.00 42.46 38.64 3dm3 s ILE 96 CO 0.02 0.14 0.94 0.18 0.00 0.00 0.00 174.94 176.21 3dm3 n LEU 97 N 5.27 0.76 -3.46 2.97 4.77 0.14 -4.84 117.00 122.61 3dm3 n LEU 97 Ca -0.10 0.30 0.01 0.00 -0.03 0.00 0.00 56.01 56.19 3dm3 n LEU 97 Cb 0.51 -0.02 -0.03 0.00 -2.33 0.00 0.00 43.42 41.54 3dm3 n LEU 97 CO 0.37 -0.10 0.21 -0.75 -1.33 0.00 0.00 177.39 175.78 3dm3 s LYS 98 N -3.29 0.56 0.25 3.23 2.47 -1.05 -4.97 119.74 116.95 3dm3 s LYS 98 Ca -0.02 1.26 -0.30 0.00 -1.56 0.00 0.00 55.97 55.36 3dm3 s LYS 98 Cb 0.10 0.72 -0.10 0.00 -1.46 0.00 0.00 37.83 37.09 3dm3 s LYS 98 CO 0.81 -0.37 1.34 0.15 0.16 0.00 0.00 175.35 177.44 3dm3 s LYS 99 N 2.87 4.35 0.39 4.03 1.02 -1.26 -1.10 119.74 130.04 3dm3 s LYS 99 Ca 0.05 2.17 -0.27 0.00 0.02 0.00 0.00 55.97 57.93 3dm3 s LYS 99 Cb -0.13 -3.14 -0.10 0.00 -0.52 0.00 0.00 37.83 33.94 3dm3 s LYS 99 CO -0.20 -0.27 1.47 0.20 -0.92 0.00 0.00 175.35 175.63 3dm3 s GLY 100 N 0.10 2.94 0.00 -3.33 0.00 -1.26 -4.83 107.32 100.95 3dm3 s GLY 100 Ca 0.55 1.54 0.13 0.00 0.00 0.00 0.00 44.72 46.94 3dm3 s GLY 100 CO 0.43 2.21 1.21 -2.21 0.00 0.00 0.00 173.10 174.74