#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 0.45 -0.52 -3.48 -7.23 -1.22 0.56 120.40 108.96 3ncm s VAL 2 Ca 0.00 -1.67 -0.23 0.00 -1.81 0.00 0.00 61.98 58.27 3ncm s VAL 2 Cb 0.00 -1.33 0.04 0.00 0.56 0.00 0.00 36.38 35.65 3ncm s VAL 2 CO 0.00 -0.89 0.86 -0.04 -0.31 0.00 0.00 175.10 174.73 3ncm s MET 3 N 1.18 3.33 -0.06 4.82 -1.94 -0.85 -4.76 119.30 121.02 3ncm s MET 3 Ca 0.15 -0.30 -0.30 0.00 -1.71 0.00 0.00 55.69 53.54 3ncm s MET 3 Cb -0.21 -4.03 -0.05 0.00 2.01 0.00 0.00 34.83 32.54 3ncm s MET 3 CO -0.09 -1.36 1.65 -0.06 -0.01 0.00 0.00 175.02 175.14 3ncm s PHE 4 N 3.62 1.99 0.16 -0.03 0.40 -1.26 -0.38 117.98 122.48 3ncm s PHE 4 Ca 0.28 0.21 0.02 0.00 -0.60 0.00 0.00 56.93 56.84 3ncm s PHE 4 Cb -0.13 -3.91 -0.05 0.00 0.51 0.00 0.00 43.02 39.44 3ncm s PHE 4 CO 0.19 -3.80 -0.01 -1.59 0.70 0.00 0.00 175.22 170.72 3ncm s LYS 5 N 4.04 1.07 0.00 0.44 -2.85 0.19 -4.95 119.74 117.67 3ncm s LYS 5 Ca 0.73 -1.50 0.00 0.00 -1.00 0.00 0.00 55.97 54.20 3ncm s LYS 5 Cb -0.33 -0.24 0.00 0.00 -2.06 0.00 0.00 37.83 35.20 3ncm s LYS 5 CO 0.29 -0.12 0.00 -1.71 0.10 0.00 0.00 175.35 173.91 3ncm n ASN 6 N -0.21 -3.08 -2.87 0.03 5.15 -1.26 -1.16 115.26 111.85 3ncm n ASN 6 Ca -0.07 0.31 -0.02 0.00 -0.60 0.00 0.00 54.58 54.20 3ncm n ASN 6 Cb 0.63 -0.67 0.01 0.00 -0.53 0.00 0.00 39.78 39.22 3ncm n ASN 6 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 3ncm s ALA 7 N -0.19 -2.90 -0.39 5.20 0.00 -1.26 -1.00 121.76 121.21 3ncm s ALA 7 Ca 0.00 0.15 -0.27 0.00 0.00 0.00 0.00 51.96 51.83 3ncm s ALA 7 Cb 0.00 -2.81 -0.04 0.00 0.00 0.00 0.00 23.12 20.28 3ncm s ALA 7 CO 0.00 -2.32 2.02 -1.25 0.00 0.00 0.00 175.76 174.21 3ncm s PRO 8 N 1.30 2.91 0.05 0.00 0.05 -1.26 -4.91 135.00 133.13 3ncm s PRO 8 Ca 0.23 1.39 -0.15 0.00 0.05 0.00 0.00 61.00 62.51 3ncm s PRO 8 Cb 0.02 -4.35 -0.06 0.00 0.05 0.00 0.00 34.50 30.15 3ncm s PRO 8 CO -0.08 -2.36 1.24 1.79 0.05 0.00 0.00 177.00 177.65 3ncm h THR 9 N 7.06 0.00 -1.49 1.26 1.35 -1.89 -3.33 112.91 115.87 3ncm h THR 9 Ca -0.32 0.00 -0.48 0.00 -0.55 0.00 0.00 66.41 65.06 3ncm h THR 9 Cb 1.20 0.00 -0.07 0.00 -1.73 0.00 0.00 68.15 67.55 3ncm h THR 9 CO 1.08 0.00 1.16 -2.16 -0.25 0.00 0.00 175.52 175.35 3ncm s PRO 10 N -4.21 3.01 0.59 4.72 0.05 -1.24 0.08 135.00 138.00 3ncm s PRO 10 Ca -0.07 -0.32 0.10 0.00 0.05 0.00 0.00 61.00 60.76 3ncm s PRO 10 Cb 0.03 -4.79 0.09 0.00 0.05 0.00 0.00 34.50 29.88 3ncm s PRO 10 CO 0.27 -2.62 0.81 1.14 0.05 0.00 0.00 177.00 176.65 3ncm s GLN 11 N 6.14 2.26 -0.30 4.56 -2.07 0.25 -4.96 119.66 125.54 3ncm s GLN 11 Ca 0.54 -1.68 -0.11 0.00 -1.82 0.00 0.00 55.36 52.29 3ncm s GLN 11 Cb -0.06 -2.64 0.12 0.00 -1.09 0.00 0.00 33.01 29.34 3ncm s GLN 11 CO 0.05 -0.92 0.68 -1.83 -1.32 0.00 0.00 175.29 171.95 3ncm s GLU 12 N -4.70 0.58 0.05 9.60 -1.05 -1.26 -1.65 118.70 120.28 3ncm s GLU 12 Ca 0.63 1.38 0.00 0.00 -0.15 0.00 0.00 54.97 56.82 3ncm s GLU 12 Cb -0.05 0.73 0.00 0.00 -0.44 0.00 0.00 34.13 34.37 3ncm s GLU 12 CO 0.40 -0.19 0.00 1.19 0.95 0.00 0.00 175.26 177.61 3ncm n PHE 13 N 5.22 -0.04 -3.99 4.83 3.01 -0.46 -4.97 117.46 121.06 3ncm n PHE 13 Ca -0.13 -0.25 -0.36 0.00 1.01 0.00 0.00 57.45 57.73 3ncm n PHE 13 Cb 0.51 -0.03 -0.08 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 -2.19 3.60 -0.17 -1.08 2.20 -1.26 -4.36 119.74 116.49 3ncm s LYS 14 Ca 0.00 -0.25 -0.29 0.00 -0.36 0.00 0.00 55.97 55.08 3ncm s LYS 14 Cb -0.00 -3.15 -0.06 0.00 -1.51 0.00 0.00 37.83 33.11 3ncm s LYS 14 CO 0.00 0.56 2.13 -2.00 -0.36 0.00 0.00 175.35 175.69 3ncm s GLU 15 N -0.44 3.38 0.00 4.03 -6.30 -1.17 -1.52 118.70 116.68 3ncm s GLU 15 Ca 0.11 2.13 0.00 0.00 -2.50 0.00 0.00 54.97 54.70 3ncm s GLU 15 Cb -0.12 -4.31 0.00 0.00 0.00 0.00 0.00 34.13 29.70 3ncm s GLU 15 CO 0.02 -1.83 0.00 0.41 0.02 0.00 0.00 175.26 173.88 3ncm n GLY 16 N 5.45 1.19 3.59 -1.50 0.00 0.26 -5.02 105.19 109.17 3ncm n GLY 16 Ca 0.27 -0.20 -0.26 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.86 1.94 -0.75 1.61 2.12 0.92 -4.68 118.70 119.00 3ncm s GLU 17 Ca 0.00 -1.89 -0.26 0.00 0.36 0.00 0.00 54.97 53.18 3ncm s GLU 17 Cb 0.00 -1.78 0.04 0.00 0.26 0.00 0.00 34.13 32.65 3ncm s GLU 17 CO 0.00 0.10 1.23 -0.51 -0.54 0.00 0.00 175.26 175.54 3ncm s ASP 18 N -3.67 6.20 0.36 -1.70 1.01 -1.26 0.60 116.67 118.21 3ncm s ASP 18 Ca 0.34 -0.67 0.07 0.00 0.71 0.00 0.00 52.55 53.00 3ncm s ASP 18 Cb 0.03 -2.53 -0.00 0.00 1.01 0.00 0.00 42.92 41.42 3ncm s ASP 18 CO 0.18 -1.72 0.50 0.00 0.21 0.00 0.00 175.17 174.34 3ncm s ALA 19 N 5.30 4.33 -0.02 5.23 0.00 0.17 -4.89 121.76 131.89 3ncm s ALA 19 Ca 0.33 -1.52 -0.01 0.00 0.00 0.00 0.00 51.96 50.76 3ncm s ALA 19 Cb -0.09 -1.66 0.01 0.00 0.00 0.00 0.00 23.12 21.37 3ncm s ALA 19 CO 0.12 -0.11 0.04 0.08 0.00 0.00 0.00 175.76 175.89 3ncm s VAL 20 N -2.23 -0.00 -0.28 0.00 1.01 -1.26 0.45 120.40 118.09 3ncm s VAL 20 Ca 0.48 0.01 -0.15 0.00 0.00 0.00 0.00 61.98 62.31 3ncm s VAL 20 Cb -0.10 -0.07 -0.03 0.00 0.00 0.00 0.00 36.38 36.18 3ncm s VAL 20 CO 0.32 0.00 0.40 -0.63 0.00 0.00 0.00 175.10 175.18 3ncm s ILE 21 N 0.06 5.15 -0.24 2.22 1.01 -0.19 -4.85 121.20 124.36 3ncm s ILE 21 Ca -0.00 0.53 -0.29 0.00 0.00 0.00 0.00 60.65 60.88 3ncm s ILE 21 Cb -0.01 -3.74 0.01 0.00 0.01 0.00 0.00 42.46 38.72 3ncm s ILE 21 CO -0.00 0.09 1.12 -0.69 0.00 0.00 0.00 174.94 175.46 3ncm s VAL 22 N 2.11 4.51 -0.39 2.92 1.01 -1.26 -2.29 120.40 127.01 3ncm s VAL 22 Ca 0.15 1.80 0.08 0.00 0.00 0.00 0.00 61.98 64.01 3ncm s VAL 22 Cb -0.16 -4.25 0.18 0.00 0.00 0.00 0.00 36.38 32.16 3ncm s VAL 22 CO 0.10 -0.26 0.62 0.00 0.00 0.00 0.00 175.10 175.57 3ncm s ASP 24 N 2.00 6.97 -0.13 0.00 1.01 -0.17 -4.39 116.67 121.96 3ncm s ASP 24 Ca 0.15 1.16 -0.05 0.00 0.71 0.00 0.00 52.55 54.51 3ncm s ASP 24 Cb -0.05 -2.34 0.06 0.00 1.01 0.00 0.00 42.92 41.60 3ncm s ASP 24 CO -0.10 0.23 0.28 -0.69 0.21 0.00 0.00 175.17 175.10 3ncm s VAL 25 N -0.80 -0.27 -1.30 -1.27 1.01 -1.26 0.52 120.40 117.03 3ncm s VAL 25 Ca 0.28 0.21 -0.13 0.00 0.00 0.00 0.00 61.98 62.34 3ncm s VAL 25 Cb -0.18 -0.45 0.12 0.00 0.00 0.00 0.00 36.38 35.87 3ncm s VAL 25 CO 0.17 0.09 1.80 0.52 0.00 0.00 0.00 175.10 177.68 3ncm n VAL 26 N 4.89 4.05 -1.77 2.92 0.31 0.49 -4.83 118.33 124.38 3ncm n VAL 26 Ca -0.14 -4.14 -0.32 0.00 -0.01 0.00 0.00 64.34 59.73 3ncm n VAL 26 Cb 0.51 -2.44 0.03 0.00 -0.91 0.00 0.00 33.84 31.03 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 2.62 5.63 0.00 4.52 0.01 -1.24 -2.01 113.70 123.23 3ncm s SER 27 Ca 0.45 1.65 0.00 0.00 1.31 0.00 0.00 55.95 59.36 3ncm s SER 27 Cb 0.06 -2.50 0.00 0.00 0.21 0.00 0.00 66.02 63.78 3ncm s SER 27 CO 0.00 -1.27 0.60 -0.24 0.41 0.00 0.00 173.24 172.74 3ncm n SER 28 N -2.71 0.00 0.05 2.44 2.88 0.19 -4.82 113.62 111.66 3ncm n SER 28 Ca 0.08 0.60 0.00 0.00 -1.33 0.00 0.00 58.87 58.22 3ncm n SER 28 Cb 0.53 -0.10 0.00 0.00 -0.75 0.00 0.00 64.21 63.89 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 -1.39 -0.99 0.21 2.46 4.77 -1.26 -4.91 117.00 115.89 3ncm n LEU 29 Ca 0.00 0.43 -0.15 0.00 -0.03 0.00 0.00 56.01 56.26 3ncm n LEU 29 Cb 0.00 1.19 -0.08 0.00 -2.33 0.00 0.00 43.42 42.20 3ncm n LEU 29 CO 0.00 0.02 0.76 1.55 -1.33 0.00 0.00 177.39 178.38 3ncm h PRO 30 N 0.00 -0.44 0.00 3.23 0.14 -2.00 -3.44 132.00 129.49 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 0.10 0.00 0.00 0.14 0.00 0.00 31.00 31.24 3ncm h PRO 30 CO 0.00 -0.29 0.00 -2.30 0.14 0.00 0.00 178.00 175.55 3ncm n PRO 31 N -5.28 -0.35 -1.12 1.56 -0.02 -1.26 -5.09 135.00 123.44 3ncm n PRO 31 Ca -0.10 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.38 3ncm n PRO 31 Cb 0.20 0.00 0.00 0.00 -0.02 0.00 0.00 33.50 33.68 3ncm n PRO 31 CO 0.00 0.00 0.00 2.41 1.98 0.00 0.00 175.50 179.89 3ncm n THR 32 N -1.86 0.00 -4.13 3.45 -1.04 -1.03 -4.96 114.28 104.71 3ncm n THR 32 Ca 0.00 0.00 -0.36 0.00 -2.04 0.00 0.00 64.05 61.65 3ncm n THR 32 Cb 0.00 0.00 -0.08 0.00 -1.82 0.00 0.00 70.33 68.43 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 -2.48 4.88 -0.18 12.58 2.07 -1.26 -0.47 121.20 136.34 3ncm s ILE 33 Ca 0.00 -0.03 -0.08 0.00 -1.41 0.00 0.00 60.65 59.13 3ncm s ILE 33 Cb 0.00 -3.10 -0.04 0.00 0.13 0.00 0.00 42.46 39.45 3ncm s ILE 33 CO 0.00 0.60 0.09 -0.63 -1.91 0.00 0.00 174.94 173.10 3ncm s ILE 34 N -0.88 5.06 -0.35 2.00 1.09 0.63 -4.82 121.20 123.92 3ncm s ILE 34 Ca 0.13 0.06 -0.19 0.00 -1.10 0.00 0.00 60.65 59.56 3ncm s ILE 34 Cb -0.12 -3.29 -0.00 0.00 -1.06 0.00 0.00 42.46 38.00 3ncm s ILE 34 CO 0.03 0.46 0.56 0.26 -0.10 0.00 0.00 174.94 176.15 3ncm s TRP 35 N 0.28 3.17 0.28 3.97 0.52 -1.26 -1.09 118.94 124.82 3ncm s TRP 35 Ca 0.06 0.23 0.01 0.00 0.02 0.00 0.00 56.10 56.42 3ncm s TRP 35 Cb -0.12 -3.00 0.01 0.00 -1.15 0.00 0.00 33.47 29.21 3ncm s TRP 35 CO -0.01 -0.57 0.11 1.17 0.02 0.00 0.00 176.95 177.67 3ncm n LYS 36 N 5.85 1.20 -1.54 4.98 4.81 -0.63 -2.28 118.16 130.55 3ncm n LYS 36 Ca -0.03 -1.91 0.00 0.00 -0.87 0.00 0.00 58.31 55.49 3ncm n LYS 36 Cb 0.49 0.37 -0.00 0.00 0.02 0.00 0.00 35.03 35.90 3ncm n LYS 36 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 3ncm n HIS 37 N -0.93 -4.20 -2.99 5.64 8.25 -1.26 -1.78 115.22 117.95 3ncm n HIS 37 Ca -0.06 2.28 -0.21 0.00 -0.26 0.00 0.00 57.72 59.46 3ncm n HIS 37 Cb 0.34 -3.55 0.01 0.00 1.12 0.00 0.00 29.99 27.91 3ncm n HIS 37 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 3ncm n LYS 38 N -2.63 -3.66 0.00 -0.41 3.00 -1.26 -3.94 118.16 109.26 3ncm n LYS 38 Ca -0.00 0.72 0.00 0.00 -0.00 0.00 0.00 58.31 59.03 3ncm n LYS 38 Cb 0.48 -5.47 0.00 0.00 0.00 0.00 0.00 35.03 30.04 3ncm n LYS 38 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3ncm n GLY 39 N -1.24 0.30 2.69 3.14 0.00 -1.26 -5.01 105.19 103.81 3ncm n GLY 39 Ca -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.88 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 -3.95 -3.14 1.61 3.00 -1.25 -4.55 116.66 108.38 3ncm n ARG 40 Ca 0.00 3.04 -0.13 0.00 -0.01 0.00 0.00 57.85 60.76 3ncm n ARG 40 Cb 0.00 -4.66 0.01 0.00 0.00 0.00 0.00 32.46 27.81 3ncm n ARG 40 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.63 177.38 3ncm n ASP 41 N 1.54 -7.12 -0.14 0.55 8.00 -1.22 -4.88 116.55 113.27 3ncm n ASP 41 Ca -0.28 0.05 -0.09 0.00 0.71 0.00 0.00 54.79 55.18 3ncm n ASP 41 Cb 0.45 -4.29 0.05 0.00 -0.02 0.00 0.00 41.12 37.30 3ncm n ASP 41 CO 0.00 0.00 0.00 -0.37 -0.39 0.00 0.00 177.20 176.44 3ncm h VAL 42 N 1.27 1.27 0.00 2.53 -1.51 -1.69 -2.76 116.25 115.36 3ncm h VAL 42 Ca -0.17 -1.31 0.00 0.00 -1.23 0.00 0.00 66.70 63.99 3ncm h VAL 42 Cb 1.12 1.08 0.00 0.00 -2.13 0.00 0.00 31.29 31.36 3ncm h VAL 42 CO 0.26 0.45 0.00 0.40 -1.23 0.00 0.00 177.57 177.45 3ncm h ILE 43 N 0.81 0.00 0.00 7.19 2.04 -1.91 0.35 117.51 125.99 3ncm h ILE 43 Ca 0.12 -0.04 -0.11 0.00 1.00 0.00 0.00 64.86 65.84 3ncm h ILE 43 Cb 0.71 0.79 -0.02 0.00 -0.74 0.00 0.00 36.82 37.57 3ncm h ILE 43 CO 0.05 0.00 -1.26 0.18 0.00 0.00 0.00 178.15 177.12 3ncm n LEU 44 N -2.68 0.86 -0.11 1.44 4.32 -1.04 -4.26 117.00 115.53 3ncm n LEU 44 Ca -0.02 0.36 -0.14 0.00 -0.02 0.00 0.00 56.01 56.19 3ncm n LEU 44 Cb 0.07 0.02 -0.14 0.00 -1.62 0.00 0.00 43.42 41.76 3ncm n LEU 44 CO 0.16 0.02 -1.21 2.29 -1.22 0.00 0.00 177.39 177.43 3ncm n LYS 45 N -2.81 0.67 -3.81 3.23 2.85 -0.62 -5.02 118.16 112.65 3ncm n LYS 45 Ca -0.06 0.10 -0.28 0.00 -1.05 0.00 0.00 58.31 57.01 3ncm n LYS 45 Cb 0.73 -1.54 0.01 0.00 -0.65 0.00 0.00 35.03 33.59 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 -3.05 -2.40 -0.71 -1.58 4.76 0.11 -4.93 118.16 110.37 3ncm n LYS 46 Ca -0.39 0.44 -0.33 0.00 -2.87 0.00 0.00 58.31 55.16 3ncm n LYS 46 Cb 1.07 -4.34 0.16 0.00 -1.84 0.00 0.00 35.03 30.08 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 -2.82 -2.33 0.31 4.39 9.92 -1.26 -4.82 116.55 119.94 3ncm n ASP 47 Ca -0.20 -0.01 0.21 0.00 -0.53 0.00 0.00 54.79 54.26 3ncm n ASP 47 Cb 0.64 -1.01 1.11 0.00 -0.64 0.00 0.00 41.12 41.22 3ncm n ASP 47 CO 0.00 0.00 0.00 -0.37 0.13 0.00 0.00 177.20 176.96 3ncm h VAL 48 N -1.93 0.00 -1.19 2.53 -1.51 -2.00 -2.92 116.25 109.21 3ncm h VAL 48 Ca -0.51 -0.04 -0.58 0.00 -1.23 0.00 0.00 66.70 64.34 3ncm h VAL 48 Cb 1.34 0.98 -0.41 0.00 -2.13 0.00 0.00 31.29 31.07 3ncm h VAL 48 CO 0.37 0.00 -0.64 -2.11 -1.23 0.00 0.00 177.57 173.96 3ncm n ARG 49 N -2.98 3.46 -3.44 5.19 1.85 -1.26 -4.88 116.66 114.60 3ncm n ARG 49 Ca -0.03 -4.28 -0.17 0.00 -1.00 0.00 0.00 57.85 52.37 3ncm n ARG 49 Cb 0.08 -2.26 -0.11 0.00 -1.05 0.00 0.00 32.46 29.12 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 -3.60 -0.39 -0.23 2.89 0.40 -1.11 -1.56 117.98 114.38 3ncm s PHE 50 Ca 0.50 0.05 -0.01 0.00 -0.60 0.00 0.00 56.93 56.87 3ncm s PHE 50 Cb 0.41 -0.39 0.07 0.00 0.51 0.00 0.00 43.02 43.61 3ncm s PHE 50 CO -0.10 -0.78 0.01 0.42 0.70 0.00 0.00 175.22 175.47 3ncm s ILE 51 N 2.36 1.07 0.30 0.64 1.01 -0.62 -4.61 121.20 121.34 3ncm s ILE 51 Ca 0.09 -1.02 -0.29 0.00 0.00 0.00 0.00 60.65 59.43 3ncm s ILE 51 Cb -0.15 -1.50 -0.09 0.00 0.01 0.00 0.00 42.46 40.72 3ncm s ILE 51 CO -0.23 -0.24 1.09 -0.69 0.00 0.00 0.00 174.94 174.86 3ncm s VAL 52 N 1.59 3.54 0.50 2.92 1.01 -1.26 -1.56 120.40 127.14 3ncm s VAL 52 Ca -0.01 1.49 0.03 0.00 0.00 0.00 0.00 61.98 63.49 3ncm s VAL 52 Cb -0.18 -3.93 0.02 0.00 0.00 0.00 0.00 36.38 32.30 3ncm s VAL 52 CO -0.10 0.31 0.70 -0.76 0.00 0.00 0.00 175.10 175.26 3ncm s LEU 53 N -1.61 3.43 0.60 3.92 1.43 -0.57 -4.92 118.68 120.94 3ncm s LEU 53 Ca 0.46 -0.13 0.34 0.00 -1.03 0.00 0.00 54.13 53.78 3ncm s LEU 53 Cb -0.30 -2.82 1.90 0.00 0.03 0.00 0.00 46.19 45.01 3ncm s LEU 53 CO 0.39 -0.99 2.23 0.77 0.23 0.00 0.00 176.35 178.98 3ncm h SER 54 N 0.28 0.00 -0.27 2.29 4.64 -1.96 -1.49 113.55 117.04 3ncm h SER 54 Ca -0.42 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.90 3ncm h SER 54 Cb 1.29 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.38 3ncm h SER 54 CO 0.50 0.03 0.00 -0.46 -0.87 0.00 0.00 176.83 176.03 3ncm n ASN 55 N -3.50 2.32 -1.74 4.97 6.94 -1.26 -4.89 115.26 118.09 3ncm n ASN 55 Ca -0.02 -2.20 -0.13 0.00 -0.02 0.00 0.00 54.58 52.21 3ncm n ASN 55 Cb 0.13 -0.40 0.01 0.00 -2.36 0.00 0.00 39.78 37.17 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 0.33 -4.18 -4.94 0.53 4.13 -0.56 -4.51 115.26 106.06 3ncm n ASN 56 Ca 0.11 -0.12 -0.19 0.00 1.68 0.00 0.00 54.58 56.05 3ncm n ASN 56 Cb 0.46 -3.16 -0.01 0.00 -1.54 0.00 0.00 39.78 35.52 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 -2.82 2.93 -0.37 3.10 1.51 -1.25 -4.44 117.35 116.01 3ncm s TYR 57 Ca 0.12 -0.32 0.04 0.00 -1.01 0.00 0.00 57.07 55.90 3ncm s TYR 57 Cb -0.05 -2.04 0.11 0.00 -0.11 0.00 0.00 41.96 39.86 3ncm s TYR 57 CO 0.15 -0.05 0.09 -1.17 -1.11 0.00 0.00 175.55 173.46 3ncm s LEU 58 N -4.15 4.51 -0.66 -1.29 2.96 -0.97 -1.52 118.68 117.57 3ncm s LEU 58 Ca 0.46 -2.29 -0.27 0.00 -0.22 0.00 0.00 54.13 51.81 3ncm s LEU 58 Cb -0.08 -1.58 0.01 0.00 0.50 0.00 0.00 46.19 45.04 3ncm s LEU 58 CO 0.30 -0.35 1.51 -1.10 -1.32 0.00 0.00 176.35 175.38 3ncm s GLN 59 N 0.71 3.02 -0.34 1.98 -0.21 -0.60 -1.02 119.66 123.20 3ncm s GLN 59 Ca 0.12 0.21 -0.19 0.00 0.02 0.00 0.00 55.36 55.51 3ncm s GLN 59 Cb -0.20 -4.24 -0.00 0.00 1.00 0.00 0.00 33.01 29.56 3ncm s GLN 59 CO -0.07 -2.31 0.57 0.42 -2.12 0.00 0.00 175.29 171.78 3ncm s ILE 60 N 6.96 4.96 -0.39 1.08 1.01 0.17 -1.59 121.20 133.41 3ncm s ILE 60 Ca 0.50 0.52 -0.29 0.00 0.00 0.00 0.00 60.65 61.38 3ncm s ILE 60 Cb -0.10 -4.00 0.02 0.00 0.01 0.00 0.00 42.46 38.38 3ncm s ILE 60 CO 0.19 -0.23 1.25 -0.60 0.00 0.00 0.00 174.94 175.55 3ncm s ARG 61 N 2.54 3.78 0.00 2.79 3.00 -0.60 -0.65 118.95 129.80 3ncm s ARG 61 Ca 0.22 0.91 0.00 0.00 -1.00 0.00 0.00 55.73 55.86 3ncm s ARG 61 Cb -0.15 -3.91 0.00 0.00 0.00 0.00 0.00 34.95 30.89 3ncm s ARG 61 CO 0.13 -1.30 0.00 0.41 0.00 0.00 0.00 175.30 174.55 3ncm n GLY 62 N 4.64 3.07 3.62 8.12 0.00 0.20 -4.76 105.19 120.07 3ncm n GLY 62 Ca 0.14 -0.57 -0.29 0.00 0.00 0.00 0.00 46.02 45.30 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 -4.12 -0.98 -0.61 0.13 -1.09 0.93 119.36 113.61 3ncm n ILE 63 Ca 0.00 0.05 -0.32 0.00 -1.10 0.00 0.00 62.75 61.38 3ncm n ILE 63 Cb 0.00 -3.50 0.13 0.00 -0.84 0.00 0.00 39.64 35.44 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 -3.76 1.53 0.57 9.51 -0.14 -1.26 -3.37 119.74 122.82 3ncm s LYS 64 Ca 0.17 1.52 0.30 0.00 -1.36 0.00 0.00 55.97 56.61 3ncm s LYS 64 Cb -0.02 -1.79 1.73 0.00 -1.68 0.00 0.00 37.83 36.08 3ncm s LYS 64 CO 0.88 -2.25 2.20 -0.22 -0.76 0.00 0.00 175.35 175.20 3ncm h LYS 65 N -1.35 0.00 0.00 1.68 1.63 -1.91 -1.41 116.57 115.21 3ncm h LYS 65 Ca -0.44 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.36 3ncm h LYS 65 Cb 1.27 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.90 3ncm h LYS 65 CO 0.45 0.04 -0.27 0.00 -3.45 0.00 0.00 179.45 176.23 3ncm h THR 66 N 0.00 0.00 -0.52 1.00 1.03 -1.96 -3.28 112.91 109.19 3ncm h THR 66 Ca -0.00 -0.51 0.00 0.00 -0.01 0.00 0.00 66.41 65.89 3ncm h THR 66 Cb 0.13 1.33 0.00 0.00 -1.07 0.00 0.00 68.15 68.54 3ncm h THR 66 CO 0.01 0.00 0.00 0.47 -0.01 0.00 0.00 175.52 175.99 3ncm n ASP 67 N -2.24 2.99 -4.83 0.00 8.00 -0.53 -4.90 116.55 115.04 3ncm n ASP 67 Ca 0.04 -2.07 -0.37 0.00 0.71 0.00 0.00 54.79 53.11 3ncm n ASP 67 Cb 0.44 -0.38 -0.06 0.00 -0.02 0.00 0.00 41.12 41.09 3ncm n ASP 67 CO 0.00 0.00 0.00 -1.83 -0.39 0.00 0.00 177.20 174.98 3ncm s GLU 68 N -1.40 3.71 0.00 -1.24 -1.05 -1.24 -4.92 118.70 112.56 3ncm s GLU 68 Ca 0.36 -0.05 0.00 0.00 -0.15 0.00 0.00 54.97 55.12 3ncm s GLU 68 Cb 0.20 -3.26 0.00 0.00 -0.44 0.00 0.00 34.13 30.63 3ncm s GLU 68 CO 0.23 0.63 0.00 0.41 0.95 0.00 0.00 175.26 177.48 3ncm n GLY 69 N 2.36 -1.13 2.65 -3.83 0.00 0.21 -4.93 105.19 100.53 3ncm n GLY 69 Ca -0.18 0.65 -0.23 0.00 0.00 0.00 0.00 46.02 46.26 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 -0.23 0.02 2.61 2.01 -1.26 0.12 115.64 118.91 3ncm s THR 70 Ca 0.00 -0.52 -0.26 0.00 0.31 0.00 0.00 61.69 61.21 3ncm s THR 70 Cb 0.00 -0.91 -0.05 0.00 0.01 0.00 0.00 72.50 71.56 3ncm s THR 70 CO 0.00 -0.53 0.82 -0.31 -0.69 0.00 0.00 174.62 173.91 3ncm s TYR 71 N 2.23 3.69 -0.30 4.92 1.51 0.16 -4.52 117.35 125.04 3ncm s TYR 71 Ca 0.08 1.51 -0.15 0.00 -1.01 0.00 0.00 57.07 57.50 3ncm s TYR 71 Cb -0.15 -2.91 -0.03 0.00 -0.11 0.00 0.00 41.96 38.76 3ncm s TYR 71 CO -0.30 0.16 0.36 0.50 -1.11 0.00 0.00 175.55 175.17 3ncm s ARG 72 N 0.37 3.84 -0.09 -0.62 6.06 -0.73 -0.47 118.95 127.31 3ncm s ARG 72 Ca 0.42 -0.15 -0.29 0.00 -2.50 0.00 0.00 55.73 53.21 3ncm s ARG 72 Cb -0.20 -3.71 -0.02 0.00 0.06 0.00 0.00 34.95 31.08 3ncm s ARG 72 CO 0.24 -0.37 0.96 0.00 -2.50 0.00 0.00 175.30 173.62 3ncm s GLU 74 N 1.75 1.73 -0.55 0.00 2.02 -0.25 -1.35 118.70 122.05 3ncm s GLU 74 Ca 0.47 -2.49 -0.27 0.00 0.02 0.00 0.00 54.97 52.70 3ncm s GLU 74 Cb -0.19 -2.82 -0.03 0.00 0.10 0.00 0.00 34.13 31.19 3ncm s GLU 74 CO 0.19 -1.19 2.01 0.20 0.02 0.00 0.00 175.26 176.50 3ncm s GLY 75 N -0.25 0.07 -0.09 -1.39 0.00 0.20 -0.27 107.32 105.59 3ncm s GLY 75 Ca 0.20 -0.37 0.01 0.00 0.00 0.00 0.00 44.72 44.56 3ncm s GLY 75 CO -0.05 3.61 -0.11 -1.60 0.00 0.00 0.00 173.10 174.96 3ncm s ARG 76 N 7.26 2.99 -0.07 2.90 3.52 0.38 -1.26 118.95 134.67 3ncm s ARG 76 Ca 0.77 -0.64 0.04 0.00 -0.13 0.00 0.00 55.73 55.78 3ncm s ARG 76 Cb -0.15 -2.57 -0.02 0.00 -1.56 0.00 0.00 34.95 30.65 3ncm s ARG 76 CO 0.23 0.45 -0.20 0.42 -0.81 0.00 0.00 175.30 175.39 3ncm s ILE 77 N -0.25 2.51 -0.18 4.11 1.01 -0.55 -2.47 121.20 125.38 3ncm s ILE 77 Ca 0.02 -0.90 -0.15 0.00 0.00 0.00 0.00 60.65 59.62 3ncm s ILE 77 Cb -0.13 -1.96 -0.22 0.00 0.01 0.00 0.00 42.46 40.17 3ncm s ILE 77 CO 0.03 0.57 0.24 0.18 0.00 0.00 0.00 174.94 175.96 3ncm n LEU 78 N 2.84 2.20 0.41 2.97 4.77 -1.26 -1.76 117.00 127.17 3ncm n LEU 78 Ca -0.17 0.32 -0.19 0.00 -0.03 0.00 0.00 56.01 55.94 3ncm n LEU 78 Cb 0.52 -1.02 -0.09 0.00 -2.33 0.00 0.00 43.42 40.49 3ncm n LEU 78 CO 0.26 0.54 0.57 0.00 -1.33 0.00 0.00 177.39 177.43 3ncm h ALA 79 N -0.28 -1.15 -1.02 -1.18 0.00 -1.99 -2.82 119.26 110.82 3ncm h ALA 79 Ca -0.40 -0.23 -0.77 0.00 0.00 0.00 0.00 54.91 53.51 3ncm h ALA 79 Cb 1.63 0.54 -0.23 0.00 0.00 0.00 0.00 17.79 19.74 3ncm h ALA 79 CO -0.10 -1.16 1.37 0.54 0.00 0.00 0.00 179.25 179.90 3ncm n ARG 80 N -5.59 4.74 0.00 0.00 1.74 -1.26 -4.96 116.66 111.34 3ncm n ARG 80 Ca -0.14 -4.08 0.00 0.00 -0.77 0.00 0.00 57.85 52.85 3ncm n ARG 80 Cb 0.47 -2.47 0.00 0.00 -1.02 0.00 0.00 32.46 29.44 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 0.41 0.00 3.24 -0.13 0.00 -1.07 -4.77 105.19 102.87 3ncm n GLY 81 Ca 0.52 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 46.32 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 1.01 -0.44 1.61 2.12 -0.72 -4.97 118.70 117.31 3ncm s GLU 82 Ca 0.00 -1.08 0.06 0.00 0.36 0.00 0.00 54.97 54.31 3ncm s GLU 82 Cb 0.00 -1.18 0.22 0.00 0.26 0.00 0.00 34.13 33.42 3ncm s GLU 82 CO 0.00 0.27 0.47 0.44 -0.54 0.00 0.00 175.26 175.90 3ncm n ILE 83 N 1.16 -0.51 -2.86 -3.70 -5.35 -1.26 -1.47 119.36 105.37 3ncm n ILE 83 Ca -0.20 -3.95 -0.32 0.00 -0.27 0.00 0.00 62.75 58.01 3ncm n ILE 83 Cb 0.54 -1.87 -0.06 0.00 -1.74 0.00 0.00 39.64 36.51 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 -0.86 6.81 0.27 7.28 -0.87 -0.39 -4.89 114.94 122.29 3ncm s ASN 84 Ca 0.34 1.50 -0.20 0.00 -1.57 0.00 0.00 52.86 52.93 3ncm s ASN 84 Cb 0.11 -2.47 0.06 0.00 -0.02 0.00 0.00 41.25 38.94 3ncm s ASN 84 CO -0.14 -0.35 0.92 0.72 -2.57 0.00 0.00 177.10 175.68 3ncm s PHE 85 N -2.20 0.06 0.04 2.20 -0.12 -1.26 0.60 117.98 117.30 3ncm s PHE 85 Ca 0.58 -0.56 -0.28 0.00 -0.05 0.00 0.00 56.93 56.62 3ncm s PHE 85 Cb -0.10 0.75 0.09 0.00 -0.63 0.00 0.00 43.02 43.14 3ncm s PHE 85 CO 0.19 -1.19 0.93 -1.59 -0.05 0.00 0.00 175.22 173.51 3ncm s LYS 86 N -2.40 0.92 -0.29 1.99 -2.85 -0.46 -4.98 119.74 111.67 3ncm s LYS 86 Ca 0.18 -0.41 -0.11 0.00 -1.00 0.00 0.00 55.97 54.62 3ncm s LYS 86 Cb -0.04 0.38 -0.04 0.00 -2.06 0.00 0.00 37.83 36.06 3ncm s LYS 86 CO 0.07 -0.41 0.21 0.16 0.10 0.00 0.00 175.35 175.48 3ncm s ASP 87 N -2.64 6.04 -0.28 0.03 -4.77 -1.26 -1.30 116.67 112.49 3ncm s ASP 87 Ca 0.08 -0.05 -0.09 0.00 -3.30 0.00 0.00 52.55 49.18 3ncm s ASP 87 Cb -0.01 -2.13 -0.03 0.00 -1.09 0.00 0.00 42.92 39.67 3ncm s ASP 87 CO -0.05 -0.08 0.12 -0.63 0.70 0.00 0.00 175.17 175.23 3ncm s ILE 88 N 1.77 4.63 -0.13 2.11 1.09 0.38 -4.84 121.20 126.21 3ncm s ILE 88 Ca 0.07 -0.18 -0.26 0.00 -1.10 0.00 0.00 60.65 59.18 3ncm s ILE 88 Cb -0.16 -3.24 -0.02 0.00 -1.06 0.00 0.00 42.46 37.97 3ncm s ILE 88 CO 0.11 0.22 0.83 -1.10 -0.10 0.00 0.00 174.94 174.91 3ncm s GLN 89 N 1.65 4.36 -0.14 2.79 -0.21 0.11 0.36 119.66 128.58 3ncm s GLN 89 Ca 0.06 1.06 0.02 0.00 0.02 0.00 0.00 55.36 56.52 3ncm s GLN 89 Cb -0.16 -3.54 0.01 0.00 1.00 0.00 0.00 33.01 30.32 3ncm s GLN 89 CO 0.06 -0.22 -0.21 0.08 -2.12 0.00 0.00 175.29 172.88 3ncm s VAL 90 N 1.76 2.18 0.24 1.09 1.01 0.12 0.88 120.40 127.69 3ncm s VAL 90 Ca 0.40 -0.95 0.10 0.00 0.00 0.00 0.00 61.98 61.54 3ncm s VAL 90 Cb -0.17 -1.87 -0.05 0.00 0.00 0.00 0.00 36.38 34.29 3ncm s VAL 90 CO 0.15 0.55 -0.12 -0.63 0.00 0.00 0.00 175.10 175.05 3ncm s ILE 91 N 0.72 2.95 0.00 2.22 1.01 -0.66 0.66 121.20 128.11 3ncm s ILE 91 Ca -0.09 -2.02 0.00 0.00 0.00 0.00 0.00 60.65 58.54 3ncm s ILE 91 Cb -0.16 -2.52 0.00 0.00 0.01 0.00 0.00 42.46 39.79 3ncm s ILE 91 CO 0.00 -0.29 0.00 0.55 0.00 0.00 0.00 174.94 175.21