#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s4y s ASP 5 N 0.00 1.88 0.00 0.00 2.15 -1.26 -5.03 116.67 114.40 1s4y s ASP 5 Ca 0.00 -0.33 0.00 0.00 0.43 0.00 0.00 52.55 52.65 1s4y s ASP 5 Cb 0.00 -0.19 0.00 0.00 -0.30 0.00 0.00 42.92 42.43 1s4y s ASP 5 CO 0.00 0.16 0.91 0.61 -0.17 0.00 0.00 175.17 176.69 1s4y n GLY 6 N 2.48 -0.66 0.77 2.66 0.00 -1.26 -4.40 105.19 104.78 1s4y n GLY 6 Ca -0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.87 1s4y n GLY 6 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1s4y n LYS 7 N -0.43 0.00 -4.36 1.61 0.00 -1.26 -5.03 118.16 108.69 1s4y n LYS 7 Ca 0.00 0.00 -0.35 0.00 -0.00 0.00 0.00 58.31 57.96 1s4y n LYS 7 Cb 0.03 -0.41 -0.09 0.00 -0.00 0.00 0.00 35.03 34.56 1s4y n LYS 7 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 1s4y s VAL 8 N -1.59 4.30 -1.06 0.58 1.01 -1.26 -5.01 120.40 117.37 1s4y s VAL 8 Ca 0.00 -0.30 -0.08 0.00 0.00 0.00 0.00 61.98 61.60 1s4y s VAL 8 Cb 0.00 -2.83 -0.07 0.00 0.00 0.00 0.00 36.38 33.49 1s4y s VAL 8 CO 0.00 0.57 2.26 0.59 0.00 0.00 0.00 175.10 178.52 1s4y n ASN 9 N 2.02 5.41 -4.75 3.32 3.02 -1.26 -4.35 115.26 118.67 1s4y n ASN 9 Ca -0.18 -2.43 -0.37 0.00 -0.03 0.00 0.00 54.58 51.58 1s4y n ASN 9 Cb 0.53 -1.21 0.03 0.00 -0.61 0.00 0.00 39.78 38.52 1s4y n ASN 9 CO 0.00 0.00 0.00 0.27 -2.62 0.00 0.00 177.26 174.91 1s4y s ILE 10 N 3.31 2.56 0.07 2.41 -4.36 -1.26 -1.30 121.20 122.63 1s4y s ILE 10 Ca 0.47 0.38 -0.31 0.00 -0.26 0.00 0.00 60.65 60.93 1s4y s ILE 10 Cb 0.12 -3.17 -0.11 0.00 1.25 0.00 0.00 42.46 40.56 1s4y s ILE 10 CO -0.03 -0.05 1.87 0.00 0.24 0.00 0.00 174.94 176.98 1s4y s LYS 13 N -3.89 4.28 -0.15 0.00 2.20 -1.26 -2.52 119.74 118.39 1s4y s LYS 13 Ca 0.09 1.22 -0.07 0.00 -0.36 0.00 0.00 55.97 56.85 1s4y s LYS 13 Cb -0.05 -3.61 -0.04 0.00 -1.51 0.00 0.00 37.83 32.62 1s4y s LYS 13 CO 0.03 -0.51 0.10 0.15 -0.36 0.00 0.00 175.35 174.76 1s4y s LYS 14 N 2.76 3.74 0.41 4.03 1.02 0.77 -4.72 119.74 127.74 1s4y s LYS 14 Ca 0.42 -0.25 -0.23 0.00 0.02 0.00 0.00 55.97 55.93 1s4y s LYS 14 Cb -0.16 -3.21 -0.10 0.00 -0.52 0.00 0.00 37.83 33.84 1s4y s LYS 14 CO 0.09 0.50 0.99 -0.65 -0.92 0.00 0.00 175.35 175.36 1s4y s GLN 15 N -0.25 4.23 -0.30 1.68 1.11 -1.26 -1.65 119.66 123.21 1s4y s GLN 15 Ca 0.10 1.30 -0.03 0.00 0.01 0.00 0.00 55.36 56.74 1s4y s GLN 15 Cb -0.12 -2.40 0.19 0.00 -1.01 0.00 0.00 33.01 29.67 1s4y s GLN 15 CO 0.01 -0.05 0.66 0.12 0.01 0.00 0.00 175.29 176.05 1s4y s PHE 16 N -1.88 -1.45 -0.02 0.91 5.36 -1.26 -4.85 117.98 114.79 1s4y s PHE 16 Ca 0.59 1.59 -0.30 0.00 -0.96 0.00 0.00 56.93 57.85 1s4y s PHE 16 Cb -0.16 0.53 -0.03 0.00 -0.34 0.00 0.00 43.02 43.02 1s4y s PHE 16 CO 0.20 -0.79 1.04 0.12 -1.46 0.00 0.00 175.22 174.33 1s4y s PHE 17 N 2.87 3.55 -0.30 10.12 5.36 -1.26 -1.07 117.98 137.25 1s4y s PHE 17 Ca 0.17 1.57 -0.17 0.00 -0.96 0.00 0.00 56.93 57.54 1s4y s PHE 17 Cb -0.14 -3.21 -0.02 0.00 -0.34 0.00 0.00 43.02 39.31 1s4y s PHE 17 CO -0.20 -0.38 0.45 0.08 -1.46 0.00 0.00 175.22 173.72 1s4y s VAL 18 N 1.32 5.09 -0.32 3.12 1.01 0.57 -4.89 120.40 126.30 1s4y s VAL 18 Ca 0.53 0.50 -0.17 0.00 0.00 0.00 0.00 61.98 62.83 1s4y s VAL 18 Cb -0.22 -3.83 -0.01 0.00 0.00 0.00 0.00 36.38 32.31 1s4y s VAL 18 CO 0.26 -0.02 0.48 -0.55 0.00 0.00 0.00 175.10 175.27 1s4y s SER 19 N 1.67 6.32 0.23 3.32 0.15 -1.26 -1.06 113.70 123.07 1s4y s SER 19 Ca 0.17 0.12 -0.05 0.00 0.70 0.00 0.00 55.95 56.89 1s4y s SER 19 Cb -0.16 -2.26 0.22 0.00 -1.71 0.00 0.00 66.02 62.11 1s4y s SER 19 CO 0.11 -0.39 1.73 -0.26 1.20 0.00 0.00 173.24 175.63 1s4y h PHE 20 N 8.33 1.04 0.00 3.44 0.04 -1.74 -2.56 116.94 125.49 1s4y h PHE 20 Ca -0.29 -0.14 -0.01 0.00 2.80 0.00 0.00 57.97 60.33 1s4y h PHE 20 Cb 1.13 -0.29 -0.00 0.00 2.20 0.00 0.00 35.95 39.00 1s4y h PHE 20 CO 0.73 0.89 -0.05 1.57 -0.60 0.00 0.00 178.31 180.85 1s4y h LYS 21 N 0.92 0.00 0.12 1.51 2.10 -1.93 -2.32 116.57 116.97 1s4y h LYS 21 Ca 0.18 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.83 1s4y h LYS 21 Cb 0.43 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.76 1s4y h LYS 21 CO 0.01 0.05 -0.06 -0.44 -2.00 0.00 0.00 179.45 177.02 1s4y h ASP 22 N 0.00 -0.13 0.00 7.07 5.19 -1.86 -3.35 116.42 123.34 1s4y h ASP 22 Ca -0.00 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.41 1s4y h ASP 22 Cb 0.10 0.03 0.00 0.00 0.18 0.00 0.00 39.33 39.64 1s4y h ASP 22 CO 0.01 -0.06 0.00 2.30 -3.12 0.00 0.00 179.24 178.36 1s4y n ILE 23 N -2.59 1.94 -0.01 0.35 -5.35 -1.10 -4.81 119.36 107.80 1s4y n ILE 23 Ca -0.02 0.51 0.00 0.00 -0.27 0.00 0.00 62.75 62.97 1s4y n ILE 23 Cb 0.06 -1.51 0.00 0.00 -1.74 0.00 0.00 39.64 36.45 1s4y n ILE 23 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1s4y n GLY 24 N -1.49 0.33 0.00 3.28 0.00 -1.14 -5.03 105.19 101.15 1s4y n GLY 24 Ca -0.00 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.14 1s4y n GLY 24 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 1s4y n TRP 25 N -2.00 0.00 0.31 1.61 7.02 -0.89 -4.15 117.44 119.34 1s4y n TRP 25 Ca 0.00 0.00 0.19 0.00 -1.02 0.00 0.00 57.50 56.67 1s4y n TRP 25 Cb 0.00 -0.29 1.06 0.00 -2.42 0.00 0.00 31.31 29.65 1s4y n TRP 25 CO 0.00 0.00 0.00 -2.95 -2.02 0.00 0.00 177.69 172.72 1s4y h ASN 26 N 0.02 0.00 0.18 -0.99 -1.07 -1.80 -0.89 115.58 111.03 1s4y h ASN 26 Ca 0.00 0.00 -0.13 0.00 0.07 0.00 0.00 56.30 56.24 1s4y h ASN 26 Cb 0.50 0.00 -0.01 0.00 -2.07 0.00 0.00 38.32 36.74 1s4y h ASN 26 CO 0.00 0.00 -0.49 -2.24 0.07 0.00 0.00 177.43 174.77 1s4y h ASP 27 N 0.00 0.39 0.42 6.14 3.04 -1.93 -3.31 116.42 121.18 1s4y h ASP 27 Ca 0.01 -0.19 -0.04 0.00 -3.24 0.00 0.00 57.03 53.57 1s4y h ASP 27 Cb 0.07 -0.11 -0.01 0.00 -1.04 0.00 0.00 39.33 38.24 1s4y h ASP 27 CO -0.00 0.82 -1.61 -2.67 -2.04 0.00 0.00 179.24 173.74 1s4y n TRP 28 N -3.97 0.44 -3.61 4.15 4.27 -1.02 -4.89 117.44 112.81 1s4y n TRP 28 Ca -0.02 0.13 -0.40 0.00 -3.89 0.00 0.00 57.50 53.32 1s4y n TRP 28 Cb 0.55 -0.75 -0.11 0.00 -1.36 0.00 0.00 31.31 29.64 1s4y n TRP 28 CO 0.00 0.00 0.00 0.42 -2.29 0.00 0.00 177.69 175.82 1s4y s ILE 29 N -3.35 4.62 0.05 -1.67 1.01 -0.37 0.06 121.20 121.55 1s4y s ILE 29 Ca -0.05 -0.73 -0.17 0.00 0.00 0.00 0.00 60.65 59.70 1s4y s ILE 29 Cb 0.11 -3.52 -0.17 0.00 0.01 0.00 0.00 42.46 38.89 1s4y s ILE 29 CO 0.85 -0.16 1.24 0.40 0.00 0.00 0.00 174.94 177.28 1s4y h ILE 30 N 5.81 1.35 -2.47 2.92 2.04 -1.59 -3.42 117.51 122.14 1s4y h ILE 30 Ca -0.27 -1.83 -0.09 0.00 1.00 0.00 0.00 64.86 63.67 1s4y h ILE 30 Cb 1.12 2.15 -0.23 0.00 -0.74 0.00 0.00 36.82 39.11 1s4y h ILE 30 CO 0.66 0.56 -0.14 0.00 0.00 0.00 0.00 178.15 179.23 1s4y s ALA 31 N -3.71 -1.29 0.84 1.87 0.00 -1.01 -4.57 121.76 113.88 1s4y s ALA 31 Ca -0.12 1.56 -0.12 0.00 0.00 0.00 0.00 51.96 53.28 1s4y s ALA 31 Cb 0.06 -0.92 0.12 0.00 0.00 0.00 0.00 23.12 22.38 1s4y s ALA 31 CO 0.84 -0.26 1.19 -1.25 0.00 0.00 0.00 175.76 176.27 1s4y s PRO 32 N 0.63 1.52 0.33 0.00 0.04 -1.26 -1.66 135.00 134.60 1s4y s PRO 32 Ca -0.03 -0.22 0.10 0.00 0.04 0.00 0.00 61.00 60.88 1s4y s PRO 32 Cb -0.05 -1.98 0.57 0.00 0.04 0.00 0.00 34.50 33.08 1s4y s PRO 32 CO -0.04 -1.81 1.76 0.66 0.04 0.00 0.00 177.00 177.60 1s4y h SER 33 N -1.14 0.12 -0.15 6.66 4.64 -1.92 -3.48 113.55 118.29 1s4y h SER 33 Ca -0.44 -0.05 0.00 0.00 -0.47 0.00 0.00 61.79 60.83 1s4y h SER 33 Cb 1.29 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 63.34 1s4y h SER 33 CO 0.53 0.51 0.00 0.61 -0.87 0.00 0.00 176.83 177.62 1s4y n GLY 34 N -0.30 1.11 3.72 -0.77 0.00 -1.26 -1.89 105.19 105.80 1s4y n GLY 34 Ca -0.02 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 45.26 1s4y n GLY 34 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 1s4y s TYR 35 N -3.17 -0.04 -0.98 1.61 1.13 -0.23 -4.99 117.35 110.69 1s4y s TYR 35 Ca 0.00 -0.13 -0.17 0.00 -1.41 0.00 0.00 57.07 55.36 1s4y s TYR 35 Cb 0.00 0.58 0.15 0.00 -1.10 0.00 0.00 41.96 41.58 1s4y s TYR 35 CO 0.00 -0.43 1.17 -1.01 -2.51 0.00 0.00 175.55 172.77 1s4y s HIS 36 N -2.48 3.24 -0.94 -3.49 3.76 -1.26 0.21 115.29 114.33 1s4y s HIS 36 Ca 0.17 -1.59 -0.19 0.00 -0.15 0.00 0.00 55.06 53.30 1s4y s HIS 36 Cb 0.02 -4.26 0.13 0.00 1.11 0.00 0.00 32.58 29.59 1s4y s HIS 36 CO -0.02 -1.44 1.14 0.00 -0.85 0.00 0.00 174.74 173.58 1s4y s ALA 37 N 2.28 3.39 1.00 -1.40 0.00 -0.23 -4.66 121.76 122.14 1s4y s ALA 37 Ca 0.34 -2.79 0.00 0.00 0.00 0.00 0.00 51.96 49.51 1s4y s ALA 37 Cb -0.05 -4.05 0.00 0.00 0.00 0.00 0.00 23.12 19.02 1s4y s ALA 37 CO -0.08 -2.98 0.00 0.09 0.00 0.00 0.00 175.76 172.80 1s4y n ASN 38 N 6.52 -0.68 -3.54 0.00 3.02 -1.23 -4.30 115.26 115.05 1s4y n ASN 38 Ca 0.25 -0.16 -0.14 0.00 -0.03 0.00 0.00 54.58 54.49 1s4y n ASN 38 Cb 0.49 0.00 -0.05 0.00 -0.61 0.00 0.00 39.78 39.60 1s4y n ASN 38 CO 0.00 0.00 0.00 -0.72 -2.62 0.00 0.00 177.26 173.92 1s4y s TYR 39 N -0.50 -0.53 -0.19 3.10 -0.85 -0.66 -4.77 117.35 112.95 1s4y s TYR 39 Ca 0.00 0.87 -0.16 0.00 -0.52 0.00 0.00 57.07 57.26 1s4y s TYR 39 Cb 0.00 0.43 -0.04 0.00 0.38 0.00 0.00 41.96 42.74 1s4y s TYR 39 CO 0.00 -0.50 0.43 0.00 -1.52 0.00 0.00 175.55 173.95 1s4y s GLU 41 N 1.30 0.67 0.00 0.00 2.02 -1.05 -4.91 118.70 116.74 1s4y s GLU 41 Ca 0.20 -1.07 0.00 0.00 0.02 0.00 0.00 54.97 54.12 1s4y s GLU 41 Cb -0.15 -0.19 0.00 0.00 0.10 0.00 0.00 34.13 33.89 1s4y s GLU 41 CO 0.08 -0.00 0.00 0.41 0.02 0.00 0.00 175.26 175.77 1s4y n GLY 42 N 0.62 1.00 3.50 -1.39 0.00 -1.26 -1.12 105.19 106.54 1s4y n GLY 42 Ca -0.17 -1.95 -0.33 0.00 0.00 0.00 0.00 46.02 43.57 1s4y n GLY 42 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1s4y s GLU 43 N -1.43 2.91 0.23 1.61 2.02 -0.42 -4.52 118.70 119.10 1s4y s GLU 43 Ca 0.00 -0.62 0.10 0.00 0.02 0.00 0.00 54.97 54.47 1s4y s GLU 43 Cb 0.00 -2.57 -0.04 0.00 0.10 0.00 0.00 34.13 31.62 1s4y s GLU 43 CO 0.00 0.51 -0.12 0.00 0.02 0.00 0.00 175.26 175.67 1s4y s PRO 45 N -3.18 -0.62 -0.12 0.00 0.04 -1.26 -4.82 135.00 125.02 1s4y s PRO 45 Ca 0.27 0.13 -0.21 0.00 0.04 0.00 0.00 61.00 61.23 1s4y s PRO 45 Cb -0.07 -1.65 -0.03 0.00 0.04 0.00 0.00 34.50 32.79 1s4y s PRO 45 CO 0.16 -3.35 0.60 -1.12 0.04 0.00 0.00 177.00 173.33 1s4y s SER 46 N -3.75 6.79 -0.02 6.66 0.01 -1.26 -4.92 113.70 117.22 1s4y s SER 46 Ca 0.69 0.95 0.13 0.00 1.31 0.00 0.00 55.95 59.04 1s4y s SER 46 Cb -0.13 -2.35 -0.20 0.00 0.21 0.00 0.00 66.02 63.55 1s4y s SER 46 CO 0.57 -0.13 0.29 1.41 0.41 0.00 0.00 173.24 175.79 1s4y n HIS 47 N 4.14 0.00 -3.56 2.43 8.25 -1.26 -5.07 115.22 120.16 1s4y n HIS 47 Ca -0.03 0.00 -0.20 0.00 -0.26 0.00 0.00 57.72 57.23 1s4y n HIS 47 Cb 0.51 -0.30 -0.01 0.00 1.12 0.00 0.00 29.99 31.32 1s4y n HIS 47 CO 0.00 0.00 0.00 0.42 0.64 0.00 0.00 176.34 177.40 1s4y s ILE 48 N -2.90 4.45 0.00 1.59 -1.09 -1.26 -5.28 121.20 116.71 1s4y s ILE 48 Ca -0.05 -0.92 0.00 0.00 -2.23 0.00 0.00 60.65 57.46 1s4y s ILE 48 Cb 0.08 -3.57 0.00 0.00 -1.58 0.00 0.00 42.46 37.40 1s4y s ILE 48 CO 0.55 -0.24 0.00 0.00 -1.23 0.00 0.00 174.94 174.01 1s4y n ALA 49 N -1.63 0.00 -0.09 9.38 0.00 -1.26 -5.14 120.51 121.77 1s4y n ALA 49 Ca -0.03 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.29 1s4y n ALA 49 Cb 0.58 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.93 1s4y n ALA 49 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1s4y n PHE 58 N 0.00 0.00 -0.33 0.00 7.35 -1.26 -5.29 117.46 117.93 1s4y n PHE 58 Ca 0.00 0.00 0.21 0.00 -0.76 0.00 0.00 57.45 56.90 1s4y n PHE 58 Cb 0.00 -0.74 0.41 0.00 0.35 0.00 0.00 39.48 39.50 1s4y n PHE 58 CO 0.00 0.00 0.00 1.25 -0.76 0.00 0.00 176.76 177.25 1s4y h HIS 59 N 0.00 0.40 0.00 -5.13 2.76 -2.03 0.29 115.15 111.44 1s4y h HIS 59 Ca -0.43 0.05 0.00 0.00 -2.20 0.00 0.00 60.37 57.80 1s4y h HIS 59 Cb 1.72 -0.01 0.00 0.00 1.55 0.00 0.00 27.41 30.67 1s4y h HIS 59 CO 0.02 -0.40 0.00 0.43 -1.30 0.00 0.00 177.93 176.68 1s4y n SER 60 N -5.34 0.00 0.17 3.26 7.64 -1.26 -0.32 113.62 117.77 1s4y n SER 60 Ca 0.29 0.21 0.03 0.00 1.01 0.00 0.00 58.87 60.40 1s4y n SER 60 Cb 0.96 -0.05 0.26 0.00 -1.01 0.00 0.00 64.21 64.37 1s4y n SER 60 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1s4y h THR 61 N 0.00 1.12 -0.09 0.44 1.03 -0.99 -1.85 112.91 112.57 1s4y h THR 61 Ca 0.00 -1.78 -0.07 0.00 -0.01 0.00 0.00 66.41 64.56 1s4y h THR 61 Cb 0.00 2.02 0.00 0.00 -1.07 0.00 0.00 68.15 69.10 1s4y h THR 61 CO 0.00 0.47 -0.21 0.58 -0.01 0.00 0.00 175.52 176.35 1s4y h VAL 62 N 0.00 1.40 0.00 0.00 2.07 -0.40 -1.21 116.25 118.11 1s4y h VAL 62 Ca -0.00 -1.52 0.00 0.00 0.82 0.00 0.00 66.70 65.99 1s4y h VAL 62 Cb 0.98 2.16 0.00 0.00 -1.52 0.00 0.00 31.29 32.92 1s4y h VAL 62 CO 0.06 0.44 0.00 -0.38 0.02 0.00 0.00 177.57 177.71 1s4y n ILE 63 N -4.52 0.00 0.22 4.57 -0.00 0.56 -1.05 119.36 119.14 1s4y n ILE 63 Ca -0.07 1.11 0.18 0.00 -0.00 0.00 0.00 62.75 63.96 1s4y n ILE 63 Cb 0.42 -1.83 0.85 0.00 -0.00 0.00 0.00 39.64 39.08 1s4y n ILE 63 CO 0.00 0.00 0.00 -0.55 -0.00 0.00 0.00 176.55 176.00 1s4y h ASN 64 N 0.00 0.00 0.20 4.38 7.08 -1.38 0.22 115.58 126.07 1s4y h ASN 64 Ca 0.00 0.00 -0.33 0.00 -3.08 0.00 0.00 56.30 52.89 1s4y h ASN 64 Cb 0.00 0.00 0.02 0.00 -2.08 0.00 0.00 38.32 36.26 1s4y h ASN 64 CO 0.00 0.00 -1.58 -0.74 -2.08 0.00 0.00 177.43 173.03 1s4y h HIS 65 N 0.00 0.75 -0.28 4.14 -0.00 -1.22 -1.94 115.15 116.61 1s4y h HIS 65 Ca 0.08 -0.55 0.02 0.00 -0.00 0.00 0.00 60.37 59.93 1s4y h HIS 65 Cb 0.56 -0.03 -0.01 0.00 -0.00 0.00 0.00 27.41 27.92 1s4y h HIS 65 CO 0.00 1.61 0.19 1.88 -0.00 0.00 0.00 177.93 181.61 1s4y h TYR 66 N 0.03 0.27 0.11 5.26 -1.99 0.82 -3.35 116.97 118.12 1s4y h TYR 66 Ca -0.30 0.01 -0.01 0.00 2.00 0.00 0.00 58.73 60.43 1s4y h TYR 66 Cb 2.05 -0.09 0.00 0.00 2.00 0.00 0.00 36.73 40.69 1s4y h TYR 66 CO 0.12 0.16 -0.05 0.00 -0.00 0.00 0.00 178.16 178.39 1s4y h ARG 67 N 0.28 -0.14 0.00 4.88 3.08 -0.45 1.32 114.38 123.36 1s4y h ARG 67 Ca 0.11 0.01 0.00 0.00 0.07 0.00 0.00 59.98 60.17 1s4y h ARG 67 Cb 0.10 0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.18 1s4y h ARG 67 CO -0.02 0.29 0.23 -1.33 -1.07 0.00 0.00 179.97 178.07 1s4y n MET 68 N -4.94 0.08 0.00 0.04 2.81 -0.75 -3.13 117.12 111.24 1s4y n MET 68 Ca -0.09 0.53 0.00 0.00 -1.81 0.00 0.00 57.70 56.34 1s4y n MET 68 Cb 0.25 -1.98 0.00 0.00 -0.71 0.00 0.00 33.22 30.78 1s4y n MET 68 CO 0.00 0.00 0.00 0.54 1.51 0.00 0.00 175.97 178.02 1s4y n ARG 69 N -1.93 2.88 0.00 0.03 1.74 -1.19 -5.13 116.66 113.06 1s4y n ARG 69 Ca -0.01 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.07 1s4y n ARG 69 Cb 0.24 -0.87 0.00 0.00 -1.02 0.00 0.00 32.46 30.82 1s4y n ARG 69 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1s4y n GLY 70 N 2.32 -2.31 3.37 -0.13 0.00 0.45 -5.10 105.19 103.79 1s4y n GLY 70 Ca 0.00 0.02 -0.44 0.00 0.00 0.00 0.00 46.02 45.60 1s4y n GLY 70 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s4y s VAL 82 N 4.46 0.15 -0.05 0.00 -7.23 -0.51 -4.82 120.40 112.40 1s4y s VAL 82 Ca 0.51 -1.28 -0.32 0.00 -1.81 0.00 0.00 61.98 59.08 1s4y s VAL 82 Cb -0.11 -1.40 -0.10 0.00 0.56 0.00 0.00 36.38 35.33 1s4y s VAL 82 CO 0.27 -0.67 1.95 -2.65 -0.31 0.00 0.00 175.10 173.70 1s4y n PRO 83 N -0.05 2.44 0.00 4.82 -0.02 -1.26 -1.82 135.00 139.11 1s4y n PRO 83 Ca -0.14 0.88 0.11 0.00 -2.02 0.00 0.00 63.50 62.32 1s4y n PRO 83 Cb 0.62 -2.83 -0.12 0.00 -0.02 0.00 0.00 33.50 31.15 1s4y n PRO 83 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 1s4y n THR 84 N 5.54 0.06 -3.70 3.45 -2.24 0.20 -4.91 114.28 112.67 1s4y n THR 84 Ca 0.22 -0.33 -0.11 0.00 -2.27 0.00 0.00 64.05 61.57 1s4y n THR 84 Cb 0.35 0.29 -0.11 0.00 -2.10 0.00 0.00 70.33 68.76 1s4y n THR 84 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 1s4y s LYS 85 N -3.32 0.41 0.03 -0.78 2.20 -1.05 -4.98 119.74 112.25 1s4y s LYS 85 Ca -0.01 0.75 0.01 0.00 -0.36 0.00 0.00 55.97 56.35 1s4y s LYS 85 Cb 0.14 0.02 -0.02 0.00 -1.51 0.00 0.00 37.83 36.47 1s4y s LYS 85 CO 0.88 -0.14 -0.04 -0.51 -0.36 0.00 0.00 175.35 175.17 1s4y s LEU 86 N 1.17 2.26 -0.10 5.43 1.02 -1.26 -1.18 118.68 126.02 1s4y s LEU 86 Ca -0.08 -0.55 -0.04 0.00 0.02 0.00 0.00 54.13 53.48 1s4y s LEU 86 Cb -0.07 0.03 -0.04 0.00 0.02 0.00 0.00 46.19 46.13 1s4y s LEU 86 CO -0.10 -0.29 0.04 -0.13 0.02 0.00 0.00 176.35 175.88 1s4y s ARG 87 N -1.69 3.16 0.79 1.70 1.81 -0.44 -4.80 118.95 119.49 1s4y s ARG 87 Ca -0.12 -0.33 -0.11 0.00 -1.72 0.00 0.00 55.73 53.45 1s4y s ARG 87 Cb -0.09 -2.92 0.08 0.00 -0.45 0.00 0.00 34.95 31.58 1s4y s ARG 87 CO -0.01 0.70 1.14 -1.25 -0.68 0.00 0.00 175.30 175.20 1s4y s PRO 88 N -0.85 1.92 -0.10 3.54 0.04 -1.26 -2.02 135.00 136.27 1s4y s PRO 88 Ca 0.13 -0.06 -0.10 0.00 0.04 0.00 0.00 61.00 61.01 1s4y s PRO 88 Cb -0.12 -2.01 0.03 0.00 0.04 0.00 0.00 34.50 32.44 1s4y s PRO 88 CO 0.03 -1.55 0.29 1.41 0.04 0.00 0.00 177.00 177.21 1s4y s MET 89 N -5.50 0.35 0.20 4.56 1.75 0.15 -4.85 119.30 115.96 1s4y s MET 89 Ca 0.62 0.37 -0.22 0.00 -1.25 0.00 0.00 55.69 55.22 1s4y s MET 89 Cb -0.10 0.17 -0.08 0.00 2.84 0.00 0.00 34.83 37.65 1s4y s MET 89 CO 0.48 -0.04 0.74 -1.12 -0.65 0.00 0.00 175.02 174.42 1s4y s SER 90 N 0.09 7.17 -0.01 1.11 0.01 -1.26 -0.37 113.70 120.43 1s4y s SER 90 Ca -0.01 1.49 0.02 0.00 1.31 0.00 0.00 55.95 58.76 1s4y s SER 90 Cb -0.02 -2.45 0.00 0.00 0.21 0.00 0.00 66.02 63.77 1s4y s SER 90 CO 0.01 0.09 -0.05 -0.04 0.41 0.00 0.00 173.24 173.66 1s4y s MET 91 N -1.69 0.51 -0.17 12.44 -1.94 -0.32 -4.53 119.30 123.60 1s4y s MET 91 Ca 0.40 -0.16 -0.02 0.00 -1.71 0.00 0.00 55.69 54.20 1s4y s MET 91 Cb -0.19 -0.51 -0.02 0.00 2.01 0.00 0.00 34.83 36.12 1s4y s MET 91 CO 0.22 0.06 -0.08 -1.17 -0.01 0.00 0.00 175.02 174.05 1s4y s LEU 92 N 0.15 2.90 0.19 -0.03 2.96 -0.66 -1.72 118.68 122.48 1s4y s LEU 92 Ca -0.01 -0.31 -0.19 0.00 -0.22 0.00 0.00 54.13 53.40 1s4y s LEU 92 Cb -0.05 -1.70 0.04 0.00 0.50 0.00 0.00 46.19 44.98 1s4y s LEU 92 CO -0.00 0.10 0.55 -0.72 -1.32 0.00 0.00 176.35 174.96 1s4y s TYR 93 N 0.77 -0.25 -0.18 5.38 -0.85 -0.32 -1.71 117.35 120.18 1s4y s TYR 93 Ca -0.03 -0.06 -0.28 0.00 -0.52 0.00 0.00 57.07 56.18 1s4y s TYR 93 Cb -0.15 0.46 -0.00 0.00 0.38 0.00 0.00 41.96 42.65 1s4y s TYR 93 CO 0.02 -0.91 0.97 0.71 -1.52 0.00 0.00 175.55 174.82 1s4y s TYR 94 N -3.84 3.41 0.93 -3.49 1.51 0.11 -0.52 117.35 115.45 1s4y s TYR 94 Ca 0.06 1.44 -0.14 0.00 -1.01 0.00 0.00 57.07 57.42 1s4y s TYR 94 Cb -0.01 -3.17 0.16 0.00 -0.11 0.00 0.00 41.96 38.82 1s4y s TYR 94 CO -0.06 -0.35 1.22 0.16 -1.11 0.00 0.00 175.55 175.41 1s4y s ASP 95 N 1.17 3.43 0.55 2.29 -4.77 -0.24 -4.90 116.67 114.20 1s4y s ASP 95 Ca 0.43 0.62 0.26 0.00 -3.30 0.00 0.00 52.55 50.56 1s4y s ASP 95 Cb -0.16 -0.95 1.44 0.00 -1.09 0.00 0.00 42.92 42.17 1s4y s ASP 95 CO 0.11 -2.57 2.01 0.44 0.70 0.00 0.00 175.17 175.86 1s4y h ASP 96 N -1.52 0.00 -0.41 2.11 3.45 -1.98 0.19 116.42 118.25 1s4y h ASP 96 Ca -0.46 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.00 1s4y h ASP 96 Cb 1.29 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 40.06 1s4y h ASP 96 CO 0.52 0.00 0.00 0.61 -1.57 0.00 0.00 179.24 178.80 1s4y n GLY 97 N -1.58 1.04 2.16 2.75 0.00 -1.26 -4.95 105.19 103.35 1s4y n GLY 97 Ca 0.08 -0.49 -0.08 0.00 0.00 0.00 0.00 46.02 45.53 1s4y n GLY 97 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1s4y n GLN 98 N 0.79 -0.59 -4.03 1.61 -0.06 0.66 -5.07 117.38 110.69 1s4y n GLN 98 Ca 0.15 0.47 -0.24 0.00 -2.00 0.00 0.00 57.00 55.38 1s4y n GLN 98 Cb 0.39 -4.36 -0.04 0.00 -4.06 0.00 0.00 30.24 22.16 1s4y n GLN 98 CO 0.00 0.00 0.00 -0.80 -0.20 0.00 0.00 177.06 176.06 1s4y s ASN 99 N -2.72 5.91 -0.16 1.69 0.01 -1.25 -4.86 114.94 113.55 1s4y s ASN 99 Ca 0.00 -0.04 -0.16 0.00 -0.71 0.00 0.00 52.86 51.95 1s4y s ASN 99 Cb 0.00 -1.64 -0.04 0.00 0.41 0.00 0.00 41.25 39.97 1s4y s ASN 99 CO 0.00 0.00 0.38 -0.63 -1.51 0.00 0.00 177.10 175.35 1s4y s ILE 100 N -1.90 5.23 0.10 0.60 1.01 -1.26 -1.08 121.20 123.90 1s4y s ILE 100 Ca 0.33 0.72 0.08 0.00 0.00 0.00 0.00 60.65 61.79 1s4y s ILE 100 Cb -0.09 -3.72 -0.03 0.00 0.01 0.00 0.00 42.46 38.62 1s4y s ILE 100 CO 0.26 0.32 -0.21 -0.63 0.00 0.00 0.00 174.94 174.68 1s4y s ILE 101 N 0.83 1.74 -0.07 2.92 -1.09 0.32 -4.96 121.20 120.88 1s4y s ILE 101 Ca 0.20 -1.51 0.03 0.00 -2.23 0.00 0.00 60.65 57.14 1s4y s ILE 101 Cb -0.14 -1.57 0.01 0.00 -1.58 0.00 0.00 42.46 39.17 1s4y s ILE 101 CO 0.07 -0.02 -0.16 -0.75 -1.23 0.00 0.00 174.94 172.86 1s4y s LYS 102 N -1.82 2.09 -0.00 2.79 2.36 -1.26 -1.18 119.74 122.72 1s4y s LYS 102 Ca 0.07 -0.56 -0.03 0.00 -2.55 0.00 0.00 55.97 52.90 1s4y s LYS 102 Cb -0.10 -1.67 -0.00 0.00 -1.05 0.00 0.00 37.83 35.00 1s4y s LYS 102 CO 0.04 0.09 0.05 0.15 1.55 0.00 0.00 175.35 177.23 1s4y s LYS 103 N 0.51 0.24 -0.44 4.03 -0.14 -0.70 -5.00 119.74 118.25 1s4y s LYS 103 Ca -0.15 -0.24 -0.15 0.00 -1.36 0.00 0.00 55.97 54.07 1s4y s LYS 103 Cb -0.16 0.10 0.05 0.00 -1.68 0.00 0.00 37.83 36.13 1s4y s LYS 103 CO 0.05 -0.05 0.34 -0.51 -0.76 0.00 0.00 175.35 174.43 1s4y s ASP 104 N -0.76 6.11 -0.18 2.83 1.01 -1.26 -1.17 116.67 123.25 1s4y s ASP 104 Ca -0.08 -1.11 -0.15 0.00 0.71 0.00 0.00 52.55 51.92 1s4y s ASP 104 Cb -0.05 -2.17 -0.04 0.00 1.01 0.00 0.00 42.92 41.67 1s4y s ASP 104 CO 0.00 -0.54 0.35 -0.63 0.21 0.00 0.00 175.17 174.56 1s4y s ILE 105 N 1.66 5.25 0.62 0.77 1.01 0.51 -4.88 121.20 126.14 1s4y s ILE 105 Ca 0.04 0.63 -0.15 0.00 0.00 0.00 0.00 60.65 61.18 1s4y s ILE 105 Cb -0.21 -3.68 -0.02 0.00 0.01 0.00 0.00 42.46 38.55 1s4y s ILE 105 CO 0.08 0.32 1.06 -1.10 0.00 0.00 0.00 174.94 175.31 1s4y s GLN 106 N 0.88 3.18 -1.36 2.79 -1.52 -1.26 -0.67 119.66 121.69 1s4y s GLN 106 Ca 0.18 1.18 -0.07 0.00 -1.95 0.00 0.00 55.36 54.70 1s4y s GLN 106 Cb -0.14 -2.01 0.03 0.00 -0.22 0.00 0.00 33.01 30.66 1s4y s GLN 106 CO 0.06 -0.92 1.01 0.09 -0.25 0.00 0.00 175.29 175.28 1s4y n ASN 107 N -2.30 -4.16 -0.03 5.90 3.02 -1.25 -4.90 115.26 111.54 1s4y n ASN 107 Ca 0.09 -0.67 -0.06 0.00 -0.03 0.00 0.00 54.58 53.91 1s4y n ASN 107 Cb 0.53 -4.60 -0.14 0.00 -0.61 0.00 0.00 39.78 34.97 1s4y n ASN 107 CO 0.00 0.00 0.00 0.23 -2.62 0.00 0.00 177.26 174.87 1s4y n MET 108 N -4.62 0.65 -3.81 3.52 2.81 -0.85 -4.88 117.12 109.93 1s4y n MET 108 Ca -0.10 0.15 -0.29 0.00 -1.81 0.00 0.00 57.70 55.65 1s4y n MET 108 Cb 0.60 -1.69 -0.16 0.00 -0.71 0.00 0.00 33.22 31.25 1s4y n MET 108 CO 0.00 0.00 0.00 0.42 1.51 0.00 0.00 175.97 177.90 1s4y s ILE 109 N -2.70 0.90 -0.22 2.02 1.01 -1.00 -4.66 121.20 116.54 1s4y s ILE 109 Ca -0.06 -0.78 -0.29 0.00 0.00 0.00 0.00 60.65 59.51 1s4y s ILE 109 Cb 0.08 -1.30 -0.02 0.00 0.01 0.00 0.00 42.46 41.23 1s4y s ILE 109 CO 0.83 -0.15 1.46 -0.69 0.00 0.00 0.00 174.94 176.39 1s4y s VAL 110 N 1.69 3.92 -0.08 2.92 1.01 -1.26 -1.32 120.40 127.27 1s4y s VAL 110 Ca -0.03 1.06 0.12 0.00 0.00 0.00 0.00 61.98 63.13 1s4y s VAL 110 Cb -0.18 -3.87 -0.23 0.00 0.00 0.00 0.00 36.38 32.10 1s4y s VAL 110 CO -0.07 -0.30 0.53 -0.62 0.00 0.00 0.00 175.10 174.63 1s4y n GLU 111 N 7.33 0.65 -3.73 2.72 1.02 -0.33 -4.44 120.64 123.87 1s4y n GLU 111 Ca 0.17 0.24 -0.14 0.00 -0.02 0.00 0.00 57.16 57.41 1s4y n GLU 111 Cb 0.45 -1.74 -0.09 0.00 -0.02 0.00 0.00 31.44 30.05 1s4y n GLU 111 CO 0.00 0.00 0.00 -1.21 1.18 0.00 0.00 177.13 177.10 1s4y s GLU 112 N -2.58 0.67 0.24 3.49 2.02 -0.92 -4.97 118.70 116.65 1s4y s GLU 112 Ca -0.07 0.02 0.12 0.00 0.02 0.00 0.00 54.97 55.05 1s4y s GLU 112 Cb 0.08 0.30 -0.05 0.00 0.10 0.00 0.00 34.13 34.56 1s4y s GLU 112 CO 0.82 -0.17 -0.21 0.00 0.02 0.00 0.00 175.26 175.72 1s4y s GLY 114 N -3.15 -0.33 -0.05 0.00 0.00 -0.76 -4.77 107.32 98.26 1s4y s GLY 114 Ca 0.26 0.59 -0.22 0.00 0.00 0.00 0.00 44.72 45.35 1s4y s GLY 114 CO 0.13 0.14 0.65 0.00 0.00 0.00 0.00 173.10 174.02