#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3ncm s VAL 2 N 0.00 -0.40 -0.30 -3.48 1.01 -1.22 0.60 120.40 116.61 3ncm s VAL 2 Ca 0.00 -0.26 -0.04 0.00 0.00 0.00 0.00 61.98 61.68 3ncm s VAL 2 Cb 0.00 -0.82 0.04 0.00 0.00 0.00 0.00 36.38 35.59 3ncm s VAL 2 CO 0.00 -0.30 0.03 -0.04 0.00 0.00 0.00 175.10 174.79 3ncm s MET 3 N 2.38 2.61 -0.20 2.72 -1.94 -0.80 -4.87 119.30 119.20 3ncm s MET 3 Ca 0.09 -1.16 -0.29 0.00 -1.71 0.00 0.00 55.69 52.62 3ncm s MET 3 Cb -0.15 -3.26 -0.03 0.00 2.01 0.00 0.00 34.83 33.41 3ncm s MET 3 CO -0.21 -0.58 1.53 -0.06 -0.01 0.00 0.00 175.02 175.68 3ncm s PHE 4 N 1.33 2.27 0.17 -0.03 0.40 -1.26 -0.43 117.98 120.44 3ncm s PHE 4 Ca -0.03 0.60 0.09 0.00 -0.60 0.00 0.00 56.93 56.99 3ncm s PHE 4 Cb -0.19 -3.89 -0.04 0.00 0.51 0.00 0.00 43.02 39.41 3ncm s PHE 4 CO 0.00 -2.73 -0.18 -1.59 0.70 0.00 0.00 175.22 171.41 3ncm s LYS 5 N 4.33 1.29 -0.19 0.44 -2.85 0.17 -4.94 119.74 117.98 3ncm s LYS 5 Ca 0.67 -1.42 -0.15 0.00 -1.00 0.00 0.00 55.97 54.07 3ncm s LYS 5 Cb -0.25 -1.35 0.02 0.00 -2.06 0.00 0.00 37.83 34.19 3ncm s LYS 5 CO 0.26 0.27 0.26 -1.71 0.10 0.00 0.00 175.35 174.54 3ncm n ASN 6 N 0.27 -6.30 -3.15 0.03 5.15 -1.26 -0.88 115.26 109.12 3ncm n ASN 6 Ca -0.13 0.26 -0.23 0.00 -0.60 0.00 0.00 54.58 53.88 3ncm n ASN 6 Cb 0.57 -1.93 -0.05 0.00 -0.53 0.00 0.00 39.78 37.85 3ncm n ASN 6 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3ncm n ALA 7 N 0.67 3.09 -1.87 5.20 0.00 -1.26 -1.38 120.51 124.96 3ncm n ALA 7 Ca -0.03 -3.94 -0.22 0.00 0.00 0.00 0.00 53.44 49.26 3ncm n ALA 7 Cb 0.54 -0.85 -0.06 0.00 0.00 0.00 0.00 19.45 19.08 3ncm n ALA 7 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 3ncm s PRO 8 N -2.52 2.20 0.20 0.00 0.05 -1.26 -4.82 135.00 128.85 3ncm s PRO 8 Ca 0.42 -0.02 -0.11 0.00 0.05 0.00 0.00 61.00 61.33 3ncm s PRO 8 Cb 0.28 -4.97 0.15 0.00 0.05 0.00 0.00 34.50 30.01 3ncm s PRO 8 CO -0.09 -3.79 1.86 1.79 0.05 0.00 0.00 177.00 176.82 3ncm h THR 9 N 7.40 1.14 -1.18 1.26 1.35 -1.87 -3.36 112.91 117.66 3ncm h THR 9 Ca 0.06 -0.30 -0.67 0.00 -0.55 0.00 0.00 66.41 64.95 3ncm h THR 9 Cb 1.00 0.18 -0.10 0.00 -1.73 0.00 0.00 68.15 67.50 3ncm h THR 9 CO 1.14 0.16 1.86 -2.16 -0.25 0.00 0.00 175.52 176.26 3ncm s PRO 10 N -6.13 3.89 0.43 4.72 0.05 -1.26 0.13 135.00 136.83 3ncm s PRO 10 Ca -0.13 -1.86 0.08 0.00 0.05 0.00 0.00 61.00 59.14 3ncm s PRO 10 Cb 0.14 -5.40 0.01 0.00 0.05 0.00 0.00 34.50 29.30 3ncm s PRO 10 CO 0.77 -2.16 0.56 1.14 0.05 0.00 0.00 177.00 177.36 3ncm s GLN 11 N 3.97 2.77 -0.23 4.56 -2.07 0.63 -4.98 119.66 124.30 3ncm s GLN 11 Ca 0.49 -1.30 -0.10 0.00 -1.82 0.00 0.00 55.36 52.64 3ncm s GLN 11 Cb 0.02 -2.71 0.09 0.00 -1.09 0.00 0.00 33.01 29.31 3ncm s GLN 11 CO 0.02 -0.30 0.52 -2.00 -1.32 0.00 0.00 175.29 172.21 3ncm s GLU 12 N -4.35 0.47 0.00 9.60 2.12 -1.26 -1.40 118.70 123.89 3ncm s GLU 12 Ca 0.55 1.11 0.00 0.00 0.36 0.00 0.00 54.97 56.99 3ncm s GLU 12 Cb -0.09 0.33 0.00 0.00 0.26 0.00 0.00 34.13 34.63 3ncm s GLU 12 CO 0.33 -0.20 0.00 1.19 -0.54 0.00 0.00 175.26 176.04 3ncm n PHE 13 N 4.93 0.00 -4.61 5.30 3.01 0.17 -4.94 117.46 121.32 3ncm n PHE 13 Ca -0.15 0.00 -0.31 0.00 1.01 0.00 0.00 57.45 58.00 3ncm n PHE 13 Cb 0.53 0.00 -0.12 0.00 -0.01 0.00 0.00 39.48 39.87 3ncm n PHE 13 CO 0.00 0.00 0.00 0.21 1.01 0.00 0.00 176.76 177.98 3ncm s LYS 14 N -1.88 2.06 0.04 -1.08 2.20 -1.26 -4.19 119.74 115.63 3ncm s LYS 14 Ca 0.00 -0.99 -0.30 0.00 -0.36 0.00 0.00 55.97 54.32 3ncm s LYS 14 Cb 0.00 -2.19 -0.09 0.00 -1.51 0.00 0.00 37.83 34.04 3ncm s LYS 14 CO 0.00 0.54 1.88 -1.83 -0.36 0.00 0.00 175.35 175.58 3ncm s GLU 15 N -1.51 4.15 0.00 4.03 -1.05 -1.03 -1.56 118.70 121.72 3ncm s GLU 15 Ca 0.15 2.54 0.00 0.00 -0.15 0.00 0.00 54.97 57.51 3ncm s GLU 15 Cb -0.11 -4.00 0.00 0.00 -0.44 0.00 0.00 34.13 29.58 3ncm s GLU 15 CO 0.06 -0.91 0.00 0.41 0.95 0.00 0.00 175.26 175.77 3ncm n GLY 16 N 4.40 0.63 3.65 -3.83 0.00 0.29 -4.99 105.19 105.34 3ncm n GLY 16 Ca 0.19 -0.69 -0.24 0.00 0.00 0.00 0.00 46.02 45.28 3ncm n GLY 16 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3ncm s GLU 17 N -1.36 2.32 -0.79 1.61 2.56 0.12 -4.63 118.70 118.52 3ncm s GLU 17 Ca 0.00 -1.31 -0.26 0.00 0.00 0.00 0.00 54.97 53.40 3ncm s GLU 17 Cb 0.00 -2.22 0.04 0.00 2.00 0.00 0.00 34.13 33.94 3ncm s GLU 17 CO 0.00 0.40 1.30 -0.51 -0.56 0.00 0.00 175.26 175.88 3ncm s ASP 18 N -3.41 6.23 0.34 -1.70 1.11 -1.26 -0.06 116.67 117.91 3ncm s ASP 18 Ca 0.30 -0.67 0.07 0.00 0.18 0.00 0.00 52.55 52.43 3ncm s ASP 18 Cb -0.07 -2.55 -0.02 0.00 1.07 0.00 0.00 42.92 41.35 3ncm s ASP 18 CO 0.19 -1.76 0.39 0.00 1.18 0.00 0.00 175.17 175.18 3ncm s ALA 19 N 5.50 4.07 0.01 5.23 0.00 -0.61 -4.89 121.76 131.07 3ncm s ALA 19 Ca 0.36 -1.57 -0.00 0.00 0.00 0.00 0.00 51.96 50.76 3ncm s ALA 19 Cb -0.07 -1.44 -0.01 0.00 0.00 0.00 0.00 23.12 21.61 3ncm s ALA 19 CO 0.10 -0.03 -0.01 0.08 0.00 0.00 0.00 175.76 175.90 3ncm s VAL 20 N -2.25 0.04 -0.37 0.00 1.01 -1.26 0.31 120.40 117.88 3ncm s VAL 20 Ca 0.44 -0.30 -0.14 0.00 0.00 0.00 0.00 61.98 61.98 3ncm s VAL 20 Cb -0.08 -0.09 -0.00 0.00 0.00 0.00 0.00 36.38 36.21 3ncm s VAL 20 CO 0.29 -0.16 0.27 -0.63 0.00 0.00 0.00 175.10 174.86 3ncm s ILE 21 N -0.48 5.27 -0.14 2.22 1.01 -0.05 -4.85 121.20 124.19 3ncm s ILE 21 Ca -0.05 -0.39 -0.29 0.00 0.00 0.00 0.00 60.65 59.92 3ncm s ILE 21 Cb -0.03 -3.80 -0.02 0.00 0.01 0.00 0.00 42.46 38.61 3ncm s ILE 21 CO -0.00 -0.13 1.36 -0.69 0.00 0.00 0.00 174.94 175.47 3ncm s VAL 22 N 1.71 4.11 -0.35 2.92 1.01 -1.26 -2.24 120.40 126.29 3ncm s VAL 22 Ca 0.06 1.34 0.02 0.00 0.00 0.00 0.00 61.98 63.40 3ncm s VAL 22 Cb -0.18 -3.87 0.19 0.00 0.00 0.00 0.00 36.38 32.52 3ncm s VAL 22 CO 0.10 -0.12 0.76 0.00 0.00 0.00 0.00 175.10 175.85 3ncm s ASP 24 N 2.20 7.04 -0.13 0.00 -1.08 -0.06 -4.35 116.67 120.29 3ncm s ASP 24 Ca 0.16 1.25 -0.08 0.00 -0.52 0.00 0.00 52.55 53.36 3ncm s ASP 24 Cb -0.03 -2.36 0.05 0.00 -1.46 0.00 0.00 42.92 39.11 3ncm s ASP 24 CO -0.14 0.24 0.32 -0.69 0.52 0.00 0.00 175.17 175.42 3ncm s VAL 25 N -1.17 -0.02 -1.12 1.11 1.01 -1.26 0.45 120.40 119.40 3ncm s VAL 25 Ca 0.31 0.08 -0.08 0.00 0.00 0.00 0.00 61.98 62.29 3ncm s VAL 25 Cb -0.19 -0.47 0.28 0.00 0.00 0.00 0.00 36.38 36.00 3ncm s VAL 25 CO 0.19 0.03 1.17 0.52 0.00 0.00 0.00 175.10 177.02 3ncm n VAL 26 N 3.81 4.67 -1.84 2.92 0.31 0.43 -4.87 118.33 123.77 3ncm n VAL 26 Ca -0.21 -5.45 -0.30 0.00 -0.01 0.00 0.00 64.34 58.37 3ncm n VAL 26 Cb 0.55 -2.52 0.06 0.00 -0.91 0.00 0.00 33.84 31.02 3ncm n VAL 26 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 3ncm s SER 27 N 0.92 5.10 0.00 4.52 0.01 -1.25 -1.91 113.70 121.08 3ncm s SER 27 Ca 0.31 1.08 0.00 0.00 1.31 0.00 0.00 55.95 58.66 3ncm s SER 27 Cb -0.08 -1.81 0.00 0.00 0.21 0.00 0.00 66.02 64.34 3ncm s SER 27 CO -0.05 -1.56 0.38 -0.24 0.41 0.00 0.00 173.24 172.18 3ncm n SER 28 N -3.14 0.00 0.10 2.44 2.88 0.20 -4.76 113.62 111.35 3ncm n SER 28 Ca 0.07 0.38 0.00 0.00 -1.33 0.00 0.00 58.87 58.00 3ncm n SER 28 Cb 0.58 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.04 3ncm n SER 28 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 3ncm n LEU 29 N -0.70 -1.85 0.20 2.46 4.77 -1.26 -4.86 117.00 115.75 3ncm n LEU 29 Ca 0.00 0.53 -0.15 0.00 -0.03 0.00 0.00 56.01 56.36 3ncm n LEU 29 Cb 0.00 1.94 -0.08 0.00 -2.33 0.00 0.00 43.42 42.95 3ncm n LEU 29 CO 0.00 0.04 0.76 1.55 -1.33 0.00 0.00 177.39 178.42 3ncm h PRO 30 N 0.00 -0.41 0.00 3.23 0.14 -2.00 -3.44 132.00 129.52 3ncm h PRO 30 Ca 0.00 0.03 0.00 0.00 0.14 0.00 0.00 66.00 66.17 3ncm h PRO 30 Cb 0.00 0.09 0.00 0.00 0.14 0.00 0.00 31.00 31.23 3ncm h PRO 30 CO 0.00 -0.27 0.00 -0.35 0.14 0.00 0.00 178.00 177.52 3ncm n PRO 31 N -5.27 -0.09 -0.02 1.56 -0.05 -1.26 -5.08 135.00 124.78 3ncm n PRO 31 Ca -0.10 0.00 0.00 0.00 -0.05 0.00 0.00 63.50 63.35 3ncm n PRO 31 Cb 0.19 0.00 0.00 0.00 -0.05 0.00 0.00 33.50 33.64 3ncm n PRO 31 CO 0.00 0.00 0.00 2.41 -0.05 0.00 0.00 175.50 177.86 3ncm n THR 32 N -1.67 0.00 -4.27 0.52 -1.04 -1.06 -4.97 114.28 101.79 3ncm n THR 32 Ca 0.00 0.00 -0.32 0.00 -2.04 0.00 0.00 64.05 61.69 3ncm n THR 32 Cb 0.00 0.00 -0.09 0.00 -1.82 0.00 0.00 70.33 68.42 3ncm n THR 32 CO 0.00 0.00 0.00 -0.51 -0.64 0.00 0.00 175.07 173.92 3ncm s ILE 33 N -2.50 4.13 -0.17 12.58 2.07 -1.26 -0.26 121.20 135.79 3ncm s ILE 33 Ca 0.00 -0.64 -0.07 0.00 -1.41 0.00 0.00 60.65 58.53 3ncm s ILE 33 Cb 0.00 -2.86 -0.04 0.00 0.13 0.00 0.00 42.46 39.70 3ncm s ILE 33 CO 0.00 0.35 0.05 -0.63 -1.91 0.00 0.00 174.94 172.80 3ncm s ILE 34 N -1.11 4.64 -0.28 2.00 1.01 0.65 -4.83 121.20 123.28 3ncm s ILE 34 Ca 0.20 -0.09 -0.15 0.00 0.00 0.00 0.00 60.65 60.62 3ncm s ILE 34 Cb -0.12 -3.08 -0.03 0.00 0.01 0.00 0.00 42.46 39.24 3ncm s ILE 34 CO 0.11 0.47 0.37 0.26 0.00 0.00 0.00 174.94 176.15 3ncm s TRP 35 N 0.30 3.24 -0.49 3.97 0.52 -1.26 -0.97 118.94 124.24 3ncm s TRP 35 Ca 0.02 0.34 -0.15 0.00 0.02 0.00 0.00 56.10 56.33 3ncm s TRP 35 Cb -0.13 -2.58 0.09 0.00 -1.15 0.00 0.00 33.47 29.70 3ncm s TRP 35 CO 0.01 -0.26 0.42 0.21 0.02 0.00 0.00 176.95 177.35 3ncm s LYS 36 N 2.06 2.96 -0.19 4.98 2.47 -0.72 -1.70 119.74 129.60 3ncm s LYS 36 Ca 0.14 -1.47 -0.17 0.00 -1.56 0.00 0.00 55.97 52.92 3ncm s LYS 36 Cb -0.16 -4.16 -0.04 0.00 -1.46 0.00 0.00 37.83 32.01 3ncm s LYS 36 CO 0.10 -1.11 0.44 -3.38 0.16 0.00 0.00 175.35 171.56 3ncm s HIS 37 N 1.62 3.39 -0.96 4.03 -3.43 0.20 -1.59 115.29 118.55 3ncm s HIS 37 Ca 0.04 0.69 0.00 0.00 -0.80 0.00 0.00 55.06 54.99 3ncm s HIS 37 Cb -0.26 -2.57 0.00 0.00 -1.43 0.00 0.00 32.58 28.32 3ncm s HIS 37 CO 0.05 -0.01 0.00 1.63 -2.00 0.00 0.00 174.74 174.41 3ncm n LYS 38 N 4.45 -1.64 0.00 -0.38 4.76 -1.26 -0.59 118.16 123.50 3ncm n LYS 38 Ca -0.07 0.54 0.00 0.00 -2.87 0.00 0.00 58.31 55.90 3ncm n LYS 38 Cb 0.51 -4.86 0.00 0.00 -1.84 0.00 0.00 35.03 28.84 3ncm n LYS 38 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 3ncm n GLY 39 N -0.38 1.98 3.83 0.72 0.00 -1.26 -5.07 105.19 105.01 3ncm n GLY 39 Ca -0.10 -0.20 -0.22 0.00 0.00 0.00 0.00 46.02 45.50 3ncm n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3ncm n ARG 40 N 0.00 0.06 -4.24 1.61 3.00 0.24 -5.02 116.66 112.32 3ncm n ARG 40 Ca 0.00 -2.77 -0.31 0.00 -0.01 0.00 0.00 57.85 54.75 3ncm n ARG 40 Cb 0.00 -0.56 -0.09 0.00 0.00 0.00 0.00 32.46 31.82 3ncm n ARG 40 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 3ncm s ASP 41 N -4.90 4.96 -0.13 0.55 1.01 -1.26 0.61 116.67 117.51 3ncm s ASP 41 Ca 0.64 -0.13 0.04 0.00 0.71 0.00 0.00 52.55 53.82 3ncm s ASP 41 Cb -0.04 -1.21 -0.24 0.00 1.01 0.00 0.00 42.92 42.45 3ncm s ASP 41 CO 0.42 0.23 0.32 1.33 0.21 0.00 0.00 175.17 177.68 3ncm n VAL 42 N 1.00 1.63 0.32 -1.27 0.24 -0.69 -4.17 118.33 115.38 3ncm n VAL 42 Ca -0.13 -0.71 0.19 0.00 -2.04 0.00 0.00 64.34 61.65 3ncm n VAL 42 Cb 0.52 -1.28 1.04 0.00 -1.47 0.00 0.00 33.84 32.65 3ncm n VAL 42 CO 0.00 0.00 0.00 0.40 -2.14 0.00 0.00 176.83 175.09 3ncm h ILE 43 N 0.03 0.00 0.00 1.34 1.08 -1.97 0.39 117.51 118.39 3ncm h ILE 43 Ca -0.42 0.00 -0.15 0.00 -0.39 0.00 0.00 64.86 63.90 3ncm h ILE 43 Cb 2.04 0.84 -0.03 0.00 -3.07 0.00 0.00 36.82 36.61 3ncm h ILE 43 CO 0.05 0.00 -1.39 0.18 -0.69 0.00 0.00 178.15 176.29 3ncm n LEU 44 N -2.93 0.82 -0.12 1.44 4.32 -1.26 -4.38 117.00 114.90 3ncm n LEU 44 Ca -0.03 0.35 -0.18 0.00 -0.02 0.00 0.00 56.01 56.14 3ncm n LEU 44 Cb 0.16 0.06 -0.12 0.00 -1.62 0.00 0.00 43.42 41.90 3ncm n LEU 44 CO 0.17 0.10 -1.30 2.29 -1.22 0.00 0.00 177.39 177.44 3ncm n LYS 45 N -2.84 0.66 -3.80 3.23 2.85 -0.54 -5.02 118.16 112.69 3ncm n LYS 45 Ca -0.09 0.16 -0.28 0.00 -1.05 0.00 0.00 58.31 57.05 3ncm n LYS 45 Cb 0.80 -1.54 0.01 0.00 -0.65 0.00 0.00 35.03 33.66 3ncm n LYS 45 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 3ncm n LYS 46 N -3.28 -2.55 -0.71 -1.58 4.76 0.13 -4.92 118.16 110.00 3ncm n LYS 46 Ca -0.45 0.45 -0.32 0.00 -2.87 0.00 0.00 58.31 55.12 3ncm n LYS 46 Cb 1.00 -4.40 0.15 0.00 -1.84 0.00 0.00 35.03 29.94 3ncm n LYS 46 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 3ncm n ASP 47 N -2.85 -1.98 0.33 4.39 8.00 -1.26 -4.81 116.55 118.37 3ncm n ASP 47 Ca -0.21 0.13 0.21 0.00 0.71 0.00 0.00 54.79 55.63 3ncm n ASP 47 Cb 0.64 -1.14 1.13 0.00 -0.02 0.00 0.00 41.12 41.73 3ncm n ASP 47 CO 0.00 0.00 0.00 -0.37 -0.39 0.00 0.00 177.20 176.44 3ncm h VAL 48 N -1.87 0.10 -0.00 2.53 -1.51 -2.00 -2.34 116.25 111.16 3ncm h VAL 48 Ca -0.49 -0.05 0.00 0.00 -1.23 0.00 0.00 66.70 64.93 3ncm h VAL 48 Cb 1.31 1.04 0.00 0.00 -2.13 0.00 0.00 31.29 31.52 3ncm h VAL 48 CO 0.37 0.00 -0.85 -2.11 -1.23 0.00 0.00 177.57 173.76 3ncm n ARG 49 N -3.22 0.51 -3.15 5.19 1.85 -1.26 -4.87 116.66 111.71 3ncm n ARG 49 Ca -0.03 -0.21 -0.43 0.00 -1.00 0.00 0.00 57.85 56.18 3ncm n ARG 49 Cb 0.09 -1.45 -0.07 0.00 -1.05 0.00 0.00 32.46 29.98 3ncm n ARG 49 CO 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 177.63 177.56 3ncm s PHE 50 N -2.80 3.06 -0.26 2.89 0.40 -0.88 0.44 117.98 120.82 3ncm s PHE 50 Ca 0.10 -0.34 -0.00 0.00 -0.60 0.00 0.00 56.93 56.09 3ncm s PHE 50 Cb 0.16 -3.41 0.08 0.00 0.51 0.00 0.00 43.02 40.36 3ncm s PHE 50 CO 0.77 -0.95 0.02 0.42 0.70 0.00 0.00 175.22 176.19 3ncm s ILE 51 N 2.68 1.22 0.08 0.64 1.01 -0.60 -4.59 121.20 121.64 3ncm s ILE 51 Ca 0.18 -1.29 -0.30 0.00 0.00 0.00 0.00 60.65 59.24 3ncm s ILE 51 Cb -0.17 -1.72 -0.06 0.00 0.01 0.00 0.00 42.46 40.52 3ncm s ILE 51 CO 0.15 -0.36 1.15 -0.69 0.00 0.00 0.00 174.94 175.18 3ncm s VAL 52 N 1.49 4.09 0.69 2.92 1.01 -1.26 -1.68 120.40 127.66 3ncm s VAL 52 Ca 0.02 1.57 -0.08 0.00 0.00 0.00 0.00 61.98 63.49 3ncm s VAL 52 Cb -0.18 -4.00 0.05 0.00 0.00 0.00 0.00 36.38 32.24 3ncm s VAL 52 CO -0.13 0.16 1.02 -0.76 0.00 0.00 0.00 175.10 175.40 3ncm s LEU 53 N 0.68 2.88 0.60 3.92 1.43 -0.21 -4.91 118.68 123.07 3ncm s LEU 53 Ca 0.55 0.65 0.35 0.00 -1.03 0.00 0.00 54.13 54.65 3ncm s LEU 53 Cb -0.28 -3.33 1.96 0.00 0.03 0.00 0.00 46.19 44.56 3ncm s LEU 53 CO 0.31 -1.49 2.25 0.77 0.23 0.00 0.00 176.35 178.42 3ncm h SER 54 N -0.57 0.00 -0.34 2.29 4.64 -1.96 -1.49 113.55 116.12 3ncm h SER 54 Ca -0.45 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.87 3ncm h SER 54 Cb 1.30 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.39 3ncm h SER 54 CO 0.62 0.02 0.00 -0.46 -0.87 0.00 0.00 176.83 176.14 3ncm n ASN 55 N -3.47 3.47 -2.03 4.97 6.94 -1.26 -4.90 115.26 118.97 3ncm n ASN 55 Ca -0.03 -2.45 -0.15 0.00 -0.02 0.00 0.00 54.58 51.94 3ncm n ASN 55 Cb 0.12 -0.56 0.02 0.00 -2.36 0.00 0.00 39.78 37.01 3ncm n ASN 55 CO 0.00 0.00 0.00 0.59 -1.03 0.00 0.00 177.26 176.82 3ncm n ASN 56 N 0.41 -4.56 -4.90 0.53 4.13 -0.56 -4.40 115.26 105.91 3ncm n ASN 56 Ca 0.15 -0.17 -0.22 0.00 1.68 0.00 0.00 54.58 56.02 3ncm n ASN 56 Cb 0.72 -3.46 -0.03 0.00 -1.54 0.00 0.00 39.78 35.47 3ncm n ASN 56 CO 0.00 0.00 0.00 -0.31 0.28 0.00 0.00 177.26 177.23 3ncm s TYR 57 N -2.93 3.30 -0.44 3.10 1.51 -1.25 -4.42 117.35 116.22 3ncm s TYR 57 Ca 0.18 -0.04 -0.02 0.00 -1.01 0.00 0.00 57.07 56.18 3ncm s TYR 57 Cb -0.08 -1.51 0.12 0.00 -0.11 0.00 0.00 41.96 40.38 3ncm s TYR 57 CO 0.22 0.48 0.22 -1.17 -1.11 0.00 0.00 175.55 174.20 3ncm s LEU 58 N -3.80 5.17 -0.69 -1.29 2.96 -0.95 -1.05 118.68 119.04 3ncm s LEU 58 Ca 0.33 -2.20 -0.27 0.00 -0.22 0.00 0.00 54.13 51.77 3ncm s LEU 58 Cb -0.09 -1.80 0.02 0.00 0.50 0.00 0.00 46.19 44.82 3ncm s LEU 58 CO 0.27 -0.49 1.33 -1.10 -1.32 0.00 0.00 176.35 175.04 3ncm s GLN 59 N 0.89 3.20 -0.56 1.98 -0.21 -0.68 -0.87 119.66 123.42 3ncm s GLN 59 Ca 0.10 -0.02 -0.20 0.00 0.02 0.00 0.00 55.36 55.26 3ncm s GLN 59 Cb -0.22 -4.17 0.08 0.00 1.00 0.00 0.00 33.01 29.70 3ncm s GLN 59 CO -0.04 -2.11 0.71 0.42 -2.12 0.00 0.00 175.29 172.14 3ncm s ILE 60 N 5.94 4.78 -0.23 1.08 1.01 0.15 -1.55 121.20 132.37 3ncm s ILE 60 Ca 0.41 -0.68 -0.29 0.00 0.00 0.00 0.00 60.65 60.08 3ncm s ILE 60 Cb -0.09 -4.43 -0.03 0.00 0.01 0.00 0.00 42.46 37.92 3ncm s ILE 60 CO 0.18 -1.03 1.66 -0.60 0.00 0.00 0.00 174.94 175.15 3ncm s ARG 61 N 2.84 3.72 0.00 2.79 3.00 0.17 -1.58 118.95 129.90 3ncm s ARG 61 Ca 0.15 1.66 0.00 0.00 -1.00 0.00 0.00 55.73 56.53 3ncm s ARG 61 Cb -0.21 -4.07 0.00 0.00 0.00 0.00 0.00 34.95 30.67 3ncm s ARG 61 CO 0.09 -1.38 0.00 0.41 0.00 0.00 0.00 175.30 174.42 3ncm n GLY 62 N 4.80 3.03 2.55 8.12 0.00 0.91 -4.74 105.19 119.85 3ncm n GLY 62 Ca 0.20 -0.42 0.00 0.00 0.00 0.00 0.00 46.02 45.79 3ncm n GLY 62 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 3ncm n ILE 63 N 0.00 -1.17 -2.42 -0.61 0.13 -0.97 0.11 119.36 114.42 3ncm n ILE 63 Ca 0.00 0.18 -0.36 0.00 -1.10 0.00 0.00 62.75 61.47 3ncm n ILE 63 Cb 0.00 -2.18 -0.03 0.00 -0.84 0.00 0.00 39.64 36.59 3ncm n ILE 63 CO 0.00 0.00 0.00 -0.54 2.80 0.00 0.00 176.55 178.81 3ncm s LYS 64 N -0.37 3.93 0.55 9.51 -0.14 -1.26 -2.56 119.74 129.41 3ncm s LYS 64 Ca 0.00 1.60 0.37 0.00 -1.36 0.00 0.00 55.97 56.57 3ncm s LYS 64 Cb 0.00 -2.42 1.86 0.00 -1.68 0.00 0.00 37.83 35.59 3ncm s LYS 64 CO 0.00 -0.36 2.11 -0.22 -0.76 0.00 0.00 175.35 176.12 3ncm h LYS 65 N 2.16 0.00 0.00 1.68 3.64 -1.90 -1.52 116.57 120.63 3ncm h LYS 65 Ca -0.49 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 58.89 3ncm h LYS 65 Cb 1.23 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.05 3ncm h LYS 65 CO 0.61 0.00 -0.50 1.79 -2.27 0.00 0.00 179.45 179.07 3ncm h THR 66 N 0.00 0.00 -0.41 1.00 1.35 -1.95 -3.31 112.91 109.59 3ncm h THR 66 Ca 0.00 -0.64 0.00 0.00 -0.55 0.00 0.00 66.41 65.22 3ncm h THR 66 Cb 0.15 1.34 0.00 0.00 -1.73 0.00 0.00 68.15 67.91 3ncm h THR 66 CO 0.00 0.00 0.00 0.47 -0.25 0.00 0.00 175.52 175.74 3ncm n ASP 67 N -2.36 3.77 -4.88 5.36 9.92 -0.57 -4.92 116.55 122.87 3ncm n ASP 67 Ca 0.03 -2.46 -0.35 0.00 -0.53 0.00 0.00 54.79 51.48 3ncm n ASP 67 Cb 0.47 -0.55 -0.05 0.00 -0.64 0.00 0.00 41.12 40.35 3ncm n ASP 67 CO 0.00 0.00 0.00 -1.83 0.13 0.00 0.00 177.20 175.50 3ncm s GLU 68 N -1.96 3.68 0.00 -1.24 -1.05 -1.25 -4.88 118.70 112.00 3ncm s GLU 68 Ca 0.35 0.05 0.00 0.00 -0.15 0.00 0.00 54.97 55.23 3ncm s GLU 68 Cb 0.25 -3.03 0.00 0.00 -0.44 0.00 0.00 34.13 30.91 3ncm s GLU 68 CO 0.14 0.60 0.00 0.41 0.95 0.00 0.00 175.26 177.35 3ncm n GLY 69 N 0.98 -1.15 2.64 -3.83 0.00 0.85 -4.96 105.19 99.71 3ncm n GLY 69 Ca -0.09 0.56 -0.24 0.00 0.00 0.00 0.00 46.02 46.25 3ncm n GLY 69 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3ncm s THR 70 N 0.00 -0.21 -0.08 2.61 2.01 -1.26 -0.57 115.64 118.14 3ncm s THR 70 Ca 0.00 -0.58 -0.27 0.00 0.31 0.00 0.00 61.69 61.15 3ncm s THR 70 Cb 0.00 -0.93 -0.02 0.00 0.01 0.00 0.00 72.50 71.55 3ncm s THR 70 CO 0.00 -0.57 0.86 -0.31 -0.69 0.00 0.00 174.62 173.91 3ncm s TYR 71 N 2.21 3.55 -0.24 4.92 1.51 0.74 -4.27 117.35 125.77 3ncm s TYR 71 Ca 0.09 1.43 -0.15 0.00 -1.01 0.00 0.00 57.07 57.43 3ncm s TYR 71 Cb -0.15 -3.01 -0.04 0.00 -0.11 0.00 0.00 41.96 38.65 3ncm s TYR 71 CO -0.32 -0.08 0.36 0.50 -1.11 0.00 0.00 175.55 174.90 3ncm s ARG 72 N 1.42 4.07 -0.06 -0.62 3.52 -0.62 0.39 118.95 127.05 3ncm s ARG 72 Ca 0.43 0.06 -0.30 0.00 -0.13 0.00 0.00 55.73 55.80 3ncm s ARG 72 Cb -0.18 -3.61 -0.02 0.00 -1.56 0.00 0.00 34.95 29.58 3ncm s ARG 72 CO 0.19 -0.17 1.00 0.00 -0.81 0.00 0.00 175.30 175.52 3ncm s GLU 74 N 1.60 1.78 -0.50 0.00 2.02 -0.15 -0.54 118.70 122.91 3ncm s GLU 74 Ca 0.50 -2.63 -0.27 0.00 0.02 0.00 0.00 54.97 52.59 3ncm s GLU 74 Cb -0.20 -2.76 -0.04 0.00 0.10 0.00 0.00 34.13 31.24 3ncm s GLU 74 CO 0.22 -1.24 2.03 0.20 0.02 0.00 0.00 175.26 176.50 3ncm s GLY 75 N -0.49 0.13 -0.02 -1.39 0.00 0.19 -0.26 107.32 105.49 3ncm s GLY 75 Ca 0.23 -0.21 0.06 0.00 0.00 0.00 0.00 44.72 44.80 3ncm s GLY 75 CO -0.09 3.63 -0.21 -1.60 0.00 0.00 0.00 173.10 174.82 3ncm s ARG 76 N 7.12 2.24 -0.06 2.90 3.52 0.64 -1.37 118.95 133.93 3ncm s ARG 76 Ca 0.80 -0.85 0.04 0.00 -0.13 0.00 0.00 55.73 55.58 3ncm s ARG 76 Cb -0.17 -2.17 -0.02 0.00 -1.56 0.00 0.00 34.95 31.03 3ncm s ARG 76 CO 0.25 0.58 -0.16 0.42 -0.81 0.00 0.00 175.30 175.59 3ncm s ILE 77 N -0.68 2.94 -0.15 4.11 1.01 -0.66 -2.55 121.20 125.21 3ncm s ILE 77 Ca 0.11 -0.76 -0.11 0.00 0.00 0.00 0.00 60.65 59.89 3ncm s ILE 77 Cb -0.10 -2.15 -0.06 0.00 0.01 0.00 0.00 42.46 40.16 3ncm s ILE 77 CO 0.00 0.58 -0.07 -0.07 0.00 0.00 0.00 174.94 175.38 3ncm h LEU 78 N 5.59 0.00 0.21 2.97 3.38 -1.95 -1.99 115.31 123.53 3ncm h LEU 78 Ca -0.42 -0.11 0.01 0.00 0.09 0.00 0.00 57.88 57.45 3ncm h LEU 78 Cb 1.16 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.87 3ncm h LEU 78 CO 0.51 0.87 -0.39 0.00 0.09 0.00 0.00 178.44 179.51 3ncm h ALA 79 N -0.89 -0.74 -1.20 1.53 0.00 -2.00 -2.60 119.26 113.35 3ncm h ALA 79 Ca -0.06 -0.09 -0.80 0.00 0.00 0.00 0.00 54.91 53.95 3ncm h ALA 79 Cb 0.61 0.62 -0.25 0.00 0.00 0.00 0.00 17.79 18.77 3ncm h ALA 79 CO -0.04 -0.97 1.21 0.54 0.00 0.00 0.00 179.25 179.99 3ncm n ARG 80 N -5.46 5.29 0.00 0.00 1.74 -1.26 -4.97 116.66 111.99 3ncm n ARG 80 Ca -0.08 -4.50 0.00 0.00 -0.77 0.00 0.00 57.85 52.50 3ncm n ARG 80 Cb 0.37 -2.50 0.00 0.00 -1.02 0.00 0.00 32.46 29.32 3ncm n ARG 80 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3ncm n GLY 81 N 0.26 0.00 3.53 -0.13 0.00 -0.98 -4.72 105.19 103.15 3ncm n GLY 81 Ca 0.48 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.19 3ncm n GLY 81 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3ncm s GLU 82 N 0.00 2.14 -0.42 1.61 2.12 -0.75 -4.93 118.70 118.48 3ncm s GLU 82 Ca 0.00 -0.98 0.07 0.00 0.36 0.00 0.00 54.97 54.42 3ncm s GLU 82 Cb 0.00 -2.28 0.23 0.00 0.26 0.00 0.00 34.13 32.34 3ncm s GLU 82 CO 0.00 0.53 0.49 0.44 -0.54 0.00 0.00 175.26 176.18 3ncm n ILE 83 N 1.12 -0.59 -3.45 -3.70 -5.35 -1.26 -1.66 119.36 104.47 3ncm n ILE 83 Ca -0.15 -3.96 -0.32 0.00 -0.27 0.00 0.00 62.75 58.05 3ncm n ILE 83 Cb 0.52 -1.90 -0.05 0.00 -1.74 0.00 0.00 39.64 36.47 3ncm n ILE 83 CO 0.00 0.00 0.00 0.20 -1.76 0.00 0.00 176.55 174.99 3ncm s ASN 84 N -0.97 6.59 0.33 7.28 -0.87 -0.47 -4.94 114.94 121.89 3ncm s ASN 84 Ca 0.35 0.85 -0.12 0.00 -1.57 0.00 0.00 52.86 52.37 3ncm s ASN 84 Cb 0.13 -2.20 0.05 0.00 -0.02 0.00 0.00 41.25 39.21 3ncm s ASN 84 CO -0.13 -0.06 0.64 2.22 -2.57 0.00 0.00 177.10 177.20 3ncm n PHE 85 N -0.17 -2.10 -3.58 2.20 1.16 -1.26 0.56 117.46 114.27 3ncm n PHE 85 Ca -0.00 -1.56 -0.06 0.00 -1.87 0.00 0.00 57.45 53.95 3ncm n PHE 85 Cb 0.52 0.76 -0.02 0.00 -1.61 0.00 0.00 39.48 39.13 3ncm n PHE 85 CO 0.00 0.00 0.00 0.21 -1.87 0.00 0.00 176.76 175.10 3ncm s LYS 86 N -2.10 0.85 -0.01 3.97 2.20 0.30 -4.95 119.74 119.99 3ncm s LYS 86 Ca 0.14 -0.37 -0.01 0.00 -0.36 0.00 0.00 55.97 55.36 3ncm s LYS 86 Cb -0.04 0.35 -0.04 0.00 -1.51 0.00 0.00 37.83 36.59 3ncm s LYS 86 CO 0.10 -0.38 0.08 0.16 -0.36 0.00 0.00 175.35 174.96 3ncm s ASP 87 N -2.60 5.70 -0.27 1.43 1.47 -1.26 0.38 116.67 121.52 3ncm s ASP 87 Ca 0.08 0.17 0.01 0.00 1.18 0.00 0.00 52.55 53.98 3ncm s ASP 87 Cb -0.01 -1.65 0.08 0.00 -0.34 0.00 0.00 42.92 41.00 3ncm s ASP 87 CO -0.05 0.28 0.00 -0.63 0.68 0.00 0.00 175.17 175.45 3ncm s ILE 88 N -1.17 1.47 -0.62 2.11 -1.09 0.16 -4.61 121.20 117.45 3ncm s ILE 88 Ca 0.22 -1.41 -0.27 0.00 -2.23 0.00 0.00 60.65 56.96 3ncm s ILE 88 Cb -0.12 -1.88 -0.01 0.00 -1.58 0.00 0.00 42.46 38.87 3ncm s ILE 88 CO 0.13 -0.31 1.69 -1.58 -1.23 0.00 0.00 174.94 173.64 3ncm s GLN 89 N 1.38 2.85 -0.17 2.79 -0.44 0.34 -0.18 119.66 126.23 3ncm s GLN 89 Ca 0.01 0.46 -0.09 0.00 -2.50 0.00 0.00 55.36 53.24 3ncm s GLN 89 Cb -0.18 -4.31 -0.05 0.00 -1.64 0.00 0.00 33.01 26.83 3ncm s GLN 89 CO -0.10 -2.48 0.13 0.08 0.50 0.00 0.00 175.29 173.41 3ncm s VAL 90 N 7.95 5.40 0.05 1.34 1.01 0.26 -0.27 120.40 136.14 3ncm s VAL 90 Ca 0.60 0.18 0.09 0.00 0.00 0.00 0.00 61.98 62.85 3ncm s VAL 90 Cb -0.12 -3.42 -0.03 0.00 0.00 0.00 0.00 36.38 32.81 3ncm s VAL 90 CO 0.21 0.50 -0.26 -0.63 0.00 0.00 0.00 175.10 174.92 3ncm s ILE 91 N -0.13 2.20 0.00 2.22 1.01 -0.49 -0.11 121.20 125.91 3ncm s ILE 91 Ca 0.10 -1.40 0.00 0.00 0.00 0.00 0.00 60.65 59.36 3ncm s ILE 91 Cb -0.11 -1.87 0.00 0.00 0.01 0.00 0.00 42.46 40.49 3ncm s ILE 91 CO 0.00 0.35 0.00 0.52 0.00 0.00 0.00 174.94 175.81