#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x4r s SER 2 N 0.00 5.18 -1.33 1.61 0.01 -1.26 -4.58 113.70 113.34 1x4r s SER 2 Ca 0.00 0.10 -0.14 0.00 1.31 0.00 0.00 55.95 57.22 1x4r s SER 2 Cb 0.00 -1.54 0.14 0.00 0.21 0.00 0.00 66.02 64.82 1x4r s SER 2 CO 0.00 0.33 0.34 -1.54 0.41 0.00 0.00 173.24 172.78 1x4r n SER 3 N 2.45 -0.88 0.00 2.44 3.41 -1.26 -4.82 113.62 114.96 1x4r n SER 3 Ca -0.18 -0.92 0.00 0.00 -0.26 0.00 0.00 58.87 57.51 1x4r n SER 3 Cb 0.53 -1.17 0.00 0.00 -0.26 0.00 0.00 64.21 63.31 1x4r n SER 3 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1x4r n GLY 4 N -1.20 0.87 3.31 5.00 0.00 -1.26 -4.96 105.19 106.96 1x4r n GLY 4 Ca 0.01 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.65 1x4r n GLY 4 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1x4r n SER 5 N -0.87 -2.92 0.03 1.61 7.64 -1.26 -4.86 113.62 112.99 1x4r n SER 5 Ca 0.00 0.68 -0.10 0.00 1.01 0.00 0.00 58.87 60.45 1x4r n SER 5 Cb 0.00 -0.94 -0.04 0.00 -1.01 0.00 0.00 64.21 62.22 1x4r n SER 5 CO 0.00 0.00 0.00 -1.28 -3.01 0.00 0.00 175.04 170.75 1x4r h SER 6 N 0.06 -0.36 -0.00 6.43 0.87 -2.02 -3.46 113.55 115.06 1x4r h SER 6 Ca -0.42 0.06 0.00 0.00 -1.23 0.00 0.00 61.79 60.20 1x4r h SER 6 Cb 1.43 0.16 0.00 0.00 -0.44 0.00 0.00 62.40 63.56 1x4r h SER 6 CO 0.43 -0.17 0.00 0.61 -0.53 0.00 0.00 176.83 177.18 1x4r n GLY 7 N -1.26 5.16 2.06 5.77 0.00 -1.26 -5.06 105.19 110.60 1x4r n GLY 7 Ca -0.04 -1.62 -0.25 0.00 0.00 0.00 0.00 46.02 44.10 1x4r n GLY 7 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1x4r n LYS 8 N 0.00 3.56 -2.10 1.61 5.02 -1.26 -5.01 118.16 119.98 1x4r n LYS 8 Ca 0.00 -4.14 -0.39 0.00 -2.02 0.00 0.00 58.31 51.76 1x4r n LYS 8 Cb 0.00 -2.28 -0.03 0.00 -0.02 0.00 0.00 35.03 32.70 1x4r n LYS 8 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1x4r s SER 9 N -3.50 5.38 -0.16 4.39 0.15 -1.26 -4.92 113.70 113.78 1x4r s SER 9 Ca 0.52 0.24 -0.14 0.00 0.70 0.00 0.00 55.95 57.26 1x4r s SER 9 Cb 0.41 -2.53 0.04 0.00 -1.71 0.00 0.00 66.02 62.23 1x4r s SER 9 CO 0.03 -2.31 0.42 0.27 1.20 0.00 0.00 173.24 172.84 1x4r s ILE 10 N 8.67 -0.00 -0.33 6.45 -4.36 -1.26 -5.13 121.20 125.24 1x4r s ILE 10 Ca 0.63 0.00 0.01 0.00 -0.26 0.00 0.00 60.65 61.03 1x4r s ILE 10 Cb -0.12 -0.58 0.10 0.00 1.25 0.00 0.00 42.46 43.11 1x4r s ILE 10 CO 0.20 0.00 0.10 -0.60 0.24 0.00 0.00 174.94 174.88 1x4r s ARG 11 N 0.22 1.01 0.76 0.37 6.06 -1.26 -5.12 118.95 120.99 1x4r s ARG 11 Ca -0.00 -1.42 -0.10 0.00 -2.50 0.00 0.00 55.73 51.71 1x4r s ARG 11 Cb -0.03 -2.40 0.06 0.00 0.06 0.00 0.00 34.95 32.65 1x4r s ARG 11 CO 0.01 -0.99 1.12 -0.48 -2.50 0.00 0.00 175.30 172.45 1x4r s LEU 12 N 1.26 2.66 0.35 -0.88 -0.00 -1.26 -5.10 118.68 115.71 1x4r s LEU 12 Ca 0.11 0.75 -0.06 0.00 -0.00 0.00 0.00 54.13 54.93 1x4r s LEU 12 Cb -0.19 -3.33 0.01 0.00 -0.00 0.00 0.00 46.19 42.69 1x4r s LEU 12 CO -0.18 -1.73 0.55 0.00 -0.00 0.00 0.00 176.35 175.00 1x4r s ALA 13 N -3.45 0.38 -0.07 1.48 0.00 -1.26 -5.17 121.76 113.67 1x4r s ALA 13 Ca 0.61 -1.31 0.00 0.00 0.00 0.00 0.00 51.96 51.26 1x4r s ALA 13 Cb -0.11 1.04 0.02 0.00 0.00 0.00 0.00 23.12 24.07 1x4r s ALA 13 CO 0.48 -0.84 -0.06 0.21 0.00 0.00 0.00 175.76 175.56 1x4r s LYS 14 N -2.91 1.08 0.29 0.00 2.47 -1.26 -5.03 119.74 114.38 1x4r s LYS 14 Ca 0.27 -0.15 -0.05 0.00 -1.56 0.00 0.00 55.97 54.48 1x4r s LYS 14 Cb -0.02 -1.13 0.54 0.00 -1.46 0.00 0.00 37.83 35.77 1x4r s LYS 14 CO 0.18 -0.15 1.56 0.39 0.16 0.00 0.00 175.35 177.49 1x4r n GLU 15 N 4.43 -0.09 0.16 4.03 -0.58 -1.26 0.23 120.64 127.56 1x4r n GLU 15 Ca -0.18 1.54 0.03 0.00 -0.42 0.00 0.00 57.16 58.13 1x4r n GLU 15 Cb 0.51 -2.34 0.41 0.00 -0.57 0.00 0.00 31.44 29.45 1x4r n GLU 15 CO 0.00 0.00 0.00 0.87 -0.48 0.00 0.00 177.13 177.52 1x4r h LYS 16 N 0.00 0.14 -1.58 3.49 1.57 -2.03 -2.95 116.57 115.21 1x4r h LYS 16 Ca 0.51 -0.03 0.48 0.00 -1.87 0.00 0.00 60.65 59.74 1x4r h LYS 16 Cb 0.87 -0.02 -0.08 0.00 0.08 0.00 0.00 32.23 33.08 1x4r h LYS 16 CO -1.00 0.33 1.11 -1.91 -0.57 0.00 0.00 179.45 177.41 1x4r n GLU 17 N -4.26 -0.01 -0.21 3.15 4.07 0.63 0.48 120.64 124.49 1x4r n GLU 17 Ca -0.01 0.98 -0.00 0.00 -0.06 0.00 0.00 57.16 58.07 1x4r n GLU 17 Cb 0.29 -2.17 0.07 0.00 -0.06 0.00 0.00 31.44 29.57 1x4r n GLU 17 CO 0.00 0.00 0.00 1.03 -0.06 0.00 0.00 177.13 178.10 1x4r h SER 18 N 0.00 -0.52 0.20 4.31 0.87 -1.60 -2.26 113.55 114.55 1x4r h SER 18 Ca 0.80 0.18 -0.34 0.00 -1.23 0.00 0.00 61.79 61.20 1x4r h SER 18 Cb 3.07 0.37 0.02 0.00 -0.44 0.00 0.00 62.40 65.41 1x4r h SER 18 CO -0.12 -0.19 -1.65 0.06 -0.53 0.00 0.00 176.83 174.40 1x4r h GLN 19 N 0.02 0.43 -0.74 2.24 3.07 -0.25 -3.33 115.11 116.56 1x4r h GLN 19 Ca 0.31 -0.74 0.07 0.00 0.09 0.00 0.00 58.65 58.38 1x4r h GLN 19 Cb 0.49 0.27 -0.09 0.00 0.08 0.00 0.00 27.48 28.23 1x4r h GLN 19 CO -0.63 1.35 -0.44 0.00 0.09 0.00 0.00 178.83 179.21 1x4r n ALA 20 N -2.83 -0.47 -0.18 0.06 0.00 -0.88 0.80 120.51 117.02 1x4r n ALA 20 Ca -0.23 0.63 -0.07 0.00 0.00 0.00 0.00 53.44 53.77 1x4r n ALA 20 Cb 1.07 -0.10 0.02 0.00 0.00 0.00 0.00 19.45 20.44 1x4r n ALA 20 CO 0.00 0.00 0.00 0.38 0.00 0.00 0.00 177.50 177.88 1x4r h ASP 21 N 0.00 0.62 -0.80 0.00 2.03 -1.66 0.14 116.42 116.75 1x4r h ASP 21 Ca 0.12 -0.05 0.19 0.00 -0.73 0.00 0.00 57.03 56.56 1x4r h ASP 21 Cb 0.30 -0.16 -0.13 0.00 -0.83 0.00 0.00 39.33 38.52 1x4r h ASP 21 CO -0.70 0.49 0.11 0.22 -1.03 0.00 0.00 179.24 178.33 1x4r h TYR 22 N 0.70 0.14 0.06 4.15 3.20 0.29 0.25 116.97 125.76 1x4r h TYR 22 Ca 0.19 0.05 -0.09 0.00 3.14 0.00 0.00 58.73 62.02 1x4r h TYR 22 Cb -0.02 0.07 0.01 0.00 1.54 0.00 0.00 36.73 38.32 1x4r h TYR 22 CO -0.03 -0.21 -0.38 0.82 -1.64 0.00 0.00 178.16 176.72 1x4r h ILE 23 N 0.17 1.66 -0.86 1.81 2.04 -0.83 -3.34 117.51 118.16 1x4r h ILE 23 Ca 0.46 -2.43 0.22 0.00 1.00 0.00 0.00 64.86 64.11 1x4r h ILE 23 Cb 0.85 3.29 -0.15 0.00 -0.74 0.00 0.00 36.82 40.08 1x4r h ILE 23 CO -0.64 0.65 0.11 0.28 0.00 0.00 0.00 178.15 178.55 1x4r h SER 24 N -0.72 -0.23 -1.28 1.72 0.02 0.01 0.16 113.55 113.22 1x4r h SER 24 Ca -0.07 0.21 0.39 0.00 -0.84 0.00 0.00 61.79 61.49 1x4r h SER 24 Cb 1.29 0.34 -0.08 0.00 0.14 0.00 0.00 62.40 64.10 1x4r h SER 24 CO 0.06 -0.21 0.89 0.35 -1.14 0.00 0.00 176.83 176.79 1x4r n THR 25 N -5.33 -0.08 -3.71 -2.27 -2.24 0.01 -3.14 114.28 97.53 1x4r n THR 25 Ca 0.19 1.19 -0.29 0.00 -2.27 0.00 0.00 64.05 62.87 1x4r n THR 25 Cb 0.62 -1.97 -0.16 0.00 -2.10 0.00 0.00 70.33 66.72 1x4r n THR 25 CO 0.00 0.00 0.00 -0.72 -0.57 0.00 0.00 175.07 173.78 1x4r s TYR 26 N -4.54 1.16 0.09 4.78 -0.85 0.54 -5.05 117.35 113.48 1x4r s TYR 26 Ca -0.04 -1.14 -0.18 0.00 -0.52 0.00 0.00 57.07 55.18 1x4r s TYR 26 Cb 0.21 -1.23 0.04 0.00 0.38 0.00 0.00 41.96 41.36 1x4r s TYR 26 CO 0.64 -0.73 0.43 0.54 -1.52 0.00 0.00 175.55 174.91 1x4r s VAL 27 N 1.81 0.06 -0.03 -3.49 0.11 -1.19 -3.72 120.40 113.96 1x4r s VAL 27 Ca 0.04 -0.47 0.01 0.00 -2.93 0.00 0.00 61.98 58.63 1x4r s VAL 27 Cb -0.17 -1.07 0.01 0.00 -1.53 0.00 0.00 36.38 33.62 1x4r s VAL 27 CO -0.17 -0.26 -0.05 -0.70 -3.33 0.00 0.00 175.10 170.58 1x4r s GLU 28 N -3.25 0.71 -0.13 1.54 2.12 0.76 -4.85 118.70 115.61 1x4r s GLU 28 Ca -0.01 -0.15 -0.00 0.00 0.36 0.00 0.00 54.97 55.17 1x4r s GLU 28 Cb 0.01 -0.71 0.03 0.00 0.26 0.00 0.00 34.13 33.72 1x4r s GLU 28 CO -0.08 0.01 -0.09 -1.58 -0.54 0.00 0.00 175.26 172.98 1x4r s TRP 29 N 0.50 1.66 0.08 5.30 0.52 -1.26 -1.11 118.94 124.63 1x4r s TRP 29 Ca -0.06 -0.89 0.08 0.00 0.02 0.00 0.00 56.10 55.24 1x4r s TRP 29 Cb -0.10 -1.32 -0.03 0.00 -1.15 0.00 0.00 33.47 30.87 1x4r s TRP 29 CO 0.00 -0.56 -0.21 -0.65 0.02 0.00 0.00 176.95 175.55 1x4r s GLN 30 N 1.65 1.24 0.00 4.98 -0.21 -1.12 -2.89 119.66 123.32 1x4r s GLN 30 Ca 0.04 -1.09 0.06 0.00 0.02 0.00 0.00 55.36 54.40 1x4r s GLN 30 Cb -0.13 -1.46 -0.03 0.00 1.00 0.00 0.00 33.01 32.39 1x4r s GLN 30 CO -0.09 0.35 -0.19 1.52 -2.12 0.00 0.00 175.29 174.76 1x4r s TYR 31 N -1.02 2.54 -0.47 0.91 1.13 -0.24 -1.10 117.35 119.10 1x4r s TYR 31 Ca 0.07 -0.28 -0.18 0.00 -1.41 0.00 0.00 57.07 55.28 1x4r s TYR 31 Cb -0.10 -1.51 0.05 0.00 -1.10 0.00 0.00 41.96 39.30 1x4r s TYR 31 CO 0.03 0.16 0.51 0.42 -2.51 0.00 0.00 175.55 174.16 1x4r s ILE 32 N -0.80 5.03 0.88 -3.49 1.09 0.14 -2.10 121.20 121.95 1x4r s ILE 32 Ca 0.13 -0.54 -0.12 0.00 -1.10 0.00 0.00 60.65 59.01 1x4r s ILE 32 Cb -0.10 -4.16 0.12 0.00 -1.06 0.00 0.00 42.46 37.25 1x4r s ILE 32 CO 0.02 -0.61 1.11 -0.62 -0.10 0.00 0.00 174.94 174.75 1x4r s ASP 33 N 2.32 3.72 0.00 3.58 -1.08 0.77 -2.80 116.67 123.18 1x4r s ASP 33 Ca 0.12 1.18 0.00 0.00 -0.52 0.00 0.00 52.55 53.33 1x4r s ASP 33 Cb -0.19 -1.83 0.00 0.00 -1.46 0.00 0.00 42.92 39.43 1x4r s ASP 33 CO 0.12 -2.44 0.41 0.29 0.52 0.00 0.00 175.17 174.06 1x4r n LYS 34 N -3.72 0.00 -0.09 4.34 4.76 -1.26 -2.45 118.16 119.73 1x4r n LYS 34 Ca 0.07 0.41 0.07 0.00 -2.87 0.00 0.00 58.31 55.98 1x4r n LYS 34 Cb 0.57 -0.64 0.10 0.00 -1.84 0.00 0.00 35.03 33.23 1x4r n LYS 34 CO 0.00 0.00 0.00 -1.71 -1.37 0.00 0.00 177.40 174.32 1x4r n ASN 35 N -2.07 2.03 -4.16 4.39 5.15 -1.26 -5.03 115.26 114.31 1x4r n ASN 35 Ca 0.00 -2.75 -0.16 0.00 -0.60 0.00 0.00 54.58 51.07 1x4r n ASN 35 Cb 0.00 -0.32 -0.11 0.00 -0.53 0.00 0.00 39.78 38.82 1x4r n ASN 35 CO 0.00 0.00 0.00 -0.63 1.40 0.00 0.00 177.26 178.03 1x4r s ILE 36 N -2.22 0.97 -0.38 -1.44 1.09 -1.03 -5.12 121.20 113.08 1x4r s ILE 36 Ca 0.23 -1.39 0.04 0.00 -1.10 0.00 0.00 60.65 58.42 1x4r s ILE 36 Cb 0.20 -1.10 0.11 0.00 -1.06 0.00 0.00 42.46 40.60 1x4r s ILE 36 CO 0.02 -0.37 0.10 -0.89 -0.10 0.00 0.00 174.94 173.70 1x4r s THR 37 N -1.71 2.33 0.54 2.92 2.01 -1.26 0.27 115.64 120.74 1x4r s THR 37 Ca -0.00 -2.55 0.03 0.00 0.31 0.00 0.00 61.69 59.47 1x4r s THR 37 Cb -0.07 -2.70 0.02 0.00 0.01 0.00 0.00 72.50 69.75 1x4r s THR 37 CO 0.01 -0.64 0.21 -1.10 -0.69 0.00 0.00 174.62 172.41 1x4r s GLN 38 N 0.65 2.23 0.24 4.92 -0.21 -0.89 -4.96 119.66 121.63 1x4r s GLN 38 Ca 0.12 -2.23 0.09 0.00 0.02 0.00 0.00 55.36 53.36 1x4r s GLN 38 Cb -0.21 -1.82 -0.05 0.00 1.00 0.00 0.00 33.01 31.94 1x4r s GLN 38 CO -0.06 -0.52 -0.14 0.00 -2.12 0.00 0.00 175.29 172.45 1x4r s PHE 40 N -2.86 0.92 0.71 0.00 0.08 -1.14 -4.86 117.98 110.82 1x4r s PHE 40 Ca 0.26 0.32 -0.07 0.00 0.12 0.00 0.00 56.93 57.56 1x4r s PHE 40 Cb -0.01 -3.91 0.06 0.00 -0.57 0.00 0.00 43.02 38.59 1x4r s PHE 40 CO 0.10 -3.29 1.03 0.16 -0.10 0.00 0.00 175.22 173.11 1x4r s ASP 41 N -4.54 4.85 0.36 1.36 -4.77 -1.26 -4.77 116.67 107.90 1x4r s ASP 41 Ca 0.74 0.52 0.26 0.00 -3.30 0.00 0.00 52.55 50.78 1x4r s ASP 41 Cb -0.05 -1.18 1.23 0.00 -1.09 0.00 0.00 42.92 41.82 1x4r s ASP 41 CO 0.54 -1.59 1.80 0.07 0.70 0.00 0.00 175.17 176.69 1x4r h LYS 42 N -0.62 0.00 0.09 2.11 2.10 -1.99 0.22 116.57 118.47 1x4r h LYS 42 Ca -0.45 0.00 -0.36 0.00 -2.00 0.00 0.00 60.65 57.84 1x4r h LYS 42 Cb 1.31 0.00 -0.03 0.00 -0.90 0.00 0.00 32.23 32.61 1x4r h LYS 42 CO 0.61 0.00 -2.07 -1.33 -2.00 0.00 0.00 179.45 174.66 1x4r n MET 43 N -2.44 0.73 0.06 0.07 2.81 -1.26 -4.42 117.12 112.66 1x4r n MET 43 Ca 0.00 0.24 -0.20 0.00 -1.81 0.00 0.00 57.70 55.93 1x4r n MET 43 Cb 0.17 -1.68 -0.13 0.00 -0.71 0.00 0.00 33.22 30.86 1x4r n MET 43 CO 0.00 0.00 0.00 1.15 1.51 0.00 0.00 175.97 178.63 1x4r h THR 44 N 0.05 1.42 -0.93 2.03 2.02 -1.85 -3.23 112.91 112.42 1x4r h THR 44 Ca -0.44 -2.42 0.38 0.00 0.77 0.00 0.00 66.41 64.70 1x4r h THR 44 Cb 2.02 2.92 -0.16 0.00 -1.74 0.00 0.00 68.15 71.19 1x4r h THR 44 CO 0.06 0.71 0.51 -0.46 0.37 0.00 0.00 175.52 176.70 1x4r n ASN 45 N -4.03 0.30 0.12 4.18 6.94 0.74 0.20 115.26 123.71 1x4r n ASN 45 Ca -0.13 1.47 -0.20 0.00 -0.02 0.00 0.00 54.58 55.69 1x4r n ASN 45 Cb 0.85 -0.72 -0.14 0.00 -2.36 0.00 0.00 39.78 37.41 1x4r n ASN 45 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1x4r h MET 46 N 0.00 0.43 -0.02 -3.83 -0.00 -1.77 -3.02 114.93 106.73 1x4r h MET 46 Ca 0.77 -0.71 0.00 0.00 -0.00 0.00 0.00 59.70 59.76 1x4r h MET 46 Cb 2.07 0.26 -0.00 0.00 -0.00 0.00 0.00 31.60 33.93 1x4r h MET 46 CO -0.67 1.33 0.28 0.87 -0.00 0.00 0.00 176.91 178.73 1x4r h LYS 47 N 0.13 0.00 0.00 -0.10 1.57 0.23 -0.40 116.57 118.01 1x4r h LYS 47 Ca -0.19 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.57 1x4r h LYS 47 Cb 2.05 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 34.36 1x4r h LYS 47 CO 0.24 0.00 -0.73 1.28 -0.57 0.00 0.00 179.45 179.67 1x4r n LEU 48 N -2.96 1.86 -0.30 2.94 4.77 -0.81 -3.99 117.00 118.50 1x4r n LEU 48 Ca -0.02 0.52 0.13 0.00 -0.03 0.00 0.00 56.01 56.62 1x4r n LEU 48 Cb 0.33 -0.83 0.31 0.00 -2.33 0.00 0.00 43.42 40.90 1x4r n LEU 48 CO 0.15 -0.37 1.04 1.05 -1.33 0.00 0.00 177.39 177.93 1x4r h GLU 49 N -1.00 0.37 -0.81 3.23 4.11 -1.36 0.41 114.58 119.54 1x4r h GLU 49 Ca -0.02 -0.02 0.04 0.00 0.07 0.00 0.00 59.36 59.43 1x4r h GLU 49 Cb 0.72 -0.08 -0.05 0.00 0.50 0.00 0.00 28.75 29.84 1x4r h GLU 49 CO -0.01 0.25 0.53 -0.39 0.07 0.00 0.00 179.01 179.45 1x4r h VAL 50 N 0.38 1.10 0.00 -1.06 -1.51 -1.29 0.16 116.25 114.04 1x4r h VAL 50 Ca 0.56 -0.33 -0.18 0.00 -1.23 0.00 0.00 66.70 65.52 1x4r h VAL 50 Cb 1.07 0.06 -0.02 0.00 -2.13 0.00 0.00 31.29 30.27 1x4r h VAL 50 CO -0.54 0.18 -0.85 0.00 -1.23 0.00 0.00 177.57 175.12 1x4r h ALA 51 N 1.54 0.59 -0.01 5.19 0.00 -0.41 0.15 119.26 126.31 1x4r h ALA 51 Ca 0.33 -0.75 -0.19 0.00 0.00 0.00 0.00 54.91 54.31 1x4r h ALA 51 Cb 0.10 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 1x4r h ALA 51 CO -0.10 1.00 -0.82 2.35 0.00 0.00 0.00 179.25 181.67 1x4r h TRP 52 N 0.04 0.27 0.01 0.00 7.01 -0.05 0.64 115.95 123.86 1x4r h TRP 52 Ca -0.02 -0.14 -0.27 0.00 2.11 0.00 0.00 58.89 60.57 1x4r h TRP 52 Cb 1.49 -0.03 -0.04 0.00 -2.10 0.00 0.00 29.16 28.48 1x4r h TRP 52 CO 0.01 0.93 -1.51 0.87 -2.79 0.00 0.00 178.44 175.94 1x4r h LYS 53 N 0.11 0.03 0.00 2.65 1.79 -0.73 -3.29 116.57 117.12 1x4r h LYS 53 Ca -0.03 -0.04 0.00 0.00 -2.18 0.00 0.00 60.65 58.39 1x4r h LYS 53 Cb 1.43 0.02 0.00 0.00 -1.58 0.00 0.00 32.23 32.10 1x4r h LYS 53 CO 0.12 0.69 0.00 0.00 -1.08 0.00 0.00 179.45 179.19 1x4r n ALA 54 N -2.52 2.37 -3.59 3.86 0.00 0.04 -4.84 120.51 115.82 1x4r n ALA 54 Ca -0.13 -0.03 -0.23 0.00 0.00 0.00 0.00 53.44 53.05 1x4r n ALA 54 Cb 1.02 -1.09 0.08 0.00 0.00 0.00 0.00 19.45 19.46 1x4r n ALA 54 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1x4r n LYS 55 N -0.60 -7.77 -2.34 0.00 5.02 -1.21 -4.99 118.16 106.27 1x4r n LYS 55 Ca 0.04 0.83 -0.27 0.00 -2.02 0.00 0.00 58.31 56.89 1x4r n LYS 55 Cb 0.02 -5.88 0.04 0.00 -0.02 0.00 0.00 35.03 29.19 1x4r n LYS 55 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 1x4r s LYS 56 N -6.21 2.83 -0.09 1.97 -0.14 0.21 -5.02 119.74 113.29 1x4r s LYS 56 Ca 0.52 -0.01 -0.04 0.00 -1.36 0.00 0.00 55.97 55.08 1x4r s LYS 56 Cb -0.23 -2.24 -0.26 0.00 -1.68 0.00 0.00 37.83 33.41 1x4r s LYS 56 CO 0.73 -0.79 0.49 -0.22 -0.76 0.00 0.00 175.35 174.81 1x4r h LYS 57 N -0.26 0.24 -1.87 1.68 3.11 -1.94 -3.44 116.57 114.09 1x4r h LYS 57 Ca -0.45 -0.40 0.09 0.00 -2.81 0.00 0.00 60.65 57.07 1x4r h LYS 57 Cb 1.26 0.15 -0.20 0.00 -1.00 0.00 0.00 32.23 32.45 1x4r h LYS 57 CO 0.61 1.10 0.51 0.16 -2.81 0.00 0.00 179.45 179.02 1x4r s ASP 58 N -6.91 -0.38 -0.04 4.20 1.47 -1.26 -2.47 116.67 111.28 1x4r s ASP 58 Ca -0.17 0.25 0.02 0.00 1.18 0.00 0.00 52.55 53.83 1x4r s ASP 58 Cb 0.07 0.34 0.01 0.00 -0.34 0.00 0.00 42.92 43.00 1x4r s ASP 58 CO 0.80 -0.47 -0.10 0.28 0.68 0.00 0.00 175.17 176.37 1x4r s THR 59 N -1.94 0.88 -0.02 2.11 -1.32 0.11 -4.94 115.64 110.52 1x4r s THR 59 Ca 0.01 -0.37 -0.21 0.00 -1.21 0.00 0.00 61.69 59.91 1x4r s THR 59 Cb -0.01 -0.81 -0.05 0.00 -1.51 0.00 0.00 72.50 70.13 1x4r s THR 59 CO -0.02 0.28 0.60 -0.69 -2.21 0.00 0.00 174.62 172.58 1x4r s VAL 60 N 0.46 4.95 0.06 5.08 1.01 -1.26 -0.92 120.40 129.78 1x4r s VAL 60 Ca -0.08 1.25 0.01 0.00 0.00 0.00 0.00 61.98 63.16 1x4r s VAL 60 Cb -0.12 -3.94 -0.03 0.00 0.00 0.00 0.00 36.38 32.29 1x4r s VAL 60 CO 0.01 0.39 -0.06 0.68 0.00 0.00 0.00 175.10 176.12 1x4r s VAL 61 N 0.00 0.47 -0.60 2.92 -7.23 -0.31 -4.93 120.40 110.73 1x4r s VAL 61 Ca 0.31 -1.42 -0.27 0.00 -1.81 0.00 0.00 61.98 58.80 1x4r s VAL 61 Cb -0.18 -1.01 0.03 0.00 0.56 0.00 0.00 36.38 35.79 1x4r s VAL 61 CO 0.17 -0.64 1.12 -1.10 -0.31 0.00 0.00 175.10 174.34 1x4r s GLN 62 N -2.59 3.40 -0.19 4.82 1.11 -1.26 -0.41 119.66 124.54 1x4r s GLN 62 Ca -0.02 -0.00 -0.00 0.00 0.01 0.00 0.00 55.36 55.35 1x4r s GLN 62 Cb -0.03 -4.06 0.01 0.00 -1.01 0.00 0.00 33.01 27.93 1x4r s GLN 62 CO -0.03 -1.69 -0.16 0.42 0.01 0.00 0.00 175.29 173.84 1x4r s ILE 63 N 4.74 2.39 -1.11 1.08 1.01 0.14 -4.66 121.20 124.79 1x4r s ILE 63 Ca 0.37 -0.85 -0.06 0.00 0.00 0.00 0.00 60.65 60.12 1x4r s ILE 63 Cb -0.09 -2.04 0.01 0.00 0.01 0.00 0.00 42.46 40.34 1x4r s ILE 63 CO 0.22 0.49 0.80 1.41 0.00 0.00 0.00 174.94 177.86 1x4r n HIS 64 N 4.66 -2.06 -2.08 3.97 8.25 -1.26 -2.01 115.22 124.69 1x4r n HIS 64 Ca -0.20 0.69 -0.16 0.00 -0.26 0.00 0.00 57.72 57.78 1x4r n HIS 64 Cb 0.50 -4.05 -0.03 0.00 1.12 0.00 0.00 29.99 27.53 1x4r n HIS 64 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1x4r n ASN 65 N -1.91 -4.90 -3.72 0.41 3.02 -1.26 -4.98 115.26 101.91 1x4r n ASN 65 Ca -0.02 0.10 -0.12 0.00 -0.03 0.00 0.00 54.58 54.51 1x4r n ASN 65 Cb 0.56 -3.97 -0.13 0.00 -0.61 0.00 0.00 39.78 35.64 1x4r n ASN 65 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1x4r s GLN 66 N -4.42 0.22 0.24 3.52 -2.07 -0.85 -5.13 119.66 111.17 1x4r s GLN 66 Ca 0.00 0.58 -0.31 0.00 -1.82 0.00 0.00 55.36 53.81 1x4r s GLN 66 Cb 0.00 -0.10 -0.11 0.00 -1.09 0.00 0.00 33.01 31.71 1x4r s GLN 66 CO 0.00 -0.17 1.60 0.16 -1.32 0.00 0.00 175.29 175.56 1x4r s ASP 67 N 1.39 6.45 0.09 12.60 -4.77 -1.26 -0.69 116.67 130.48 1x4r s ASP 67 Ca -0.08 2.83 0.05 0.00 -3.30 0.00 0.00 52.55 52.05 1x4r s ASP 67 Cb -0.10 -2.62 -0.03 0.00 -1.09 0.00 0.00 42.92 39.08 1x4r s ASP 67 CO -0.09 -0.88 -0.15 -0.36 0.70 0.00 0.00 175.17 174.39 1x4r s PHE 68 N 0.50 1.30 -0.43 2.11 0.40 0.45 -4.82 117.98 117.48 1x4r s PHE 68 Ca 0.67 -0.48 -0.15 0.00 -0.60 0.00 0.00 56.93 56.36 1x4r s PHE 68 Cb -0.47 -0.72 0.03 0.00 0.51 0.00 0.00 43.02 42.38 1x4r s PHE 68 CO 0.40 0.09 0.33 0.99 0.70 0.00 0.00 175.22 177.73 1x4r s THR 69 N -1.49 5.24 -0.39 0.64 2.01 0.75 -1.16 115.64 121.24 1x4r s THR 69 Ca 0.01 -0.76 -0.17 0.00 0.31 0.00 0.00 61.69 61.08 1x4r s THR 69 Cb -0.09 -3.99 0.01 0.00 0.01 0.00 0.00 72.50 68.44 1x4r s THR 69 CO 0.02 -0.39 0.46 -0.69 -0.69 0.00 0.00 174.62 173.34 1x4r s VAL 70 N 1.69 5.06 -0.27 3.82 1.01 -0.10 -1.08 120.40 130.53 1x4r s VAL 70 Ca 0.05 -0.05 -0.20 0.00 0.00 0.00 0.00 61.98 61.79 1x4r s VAL 70 Cb -0.20 -4.00 -0.02 0.00 0.00 0.00 0.00 36.38 32.16 1x4r s VAL 70 CO 0.09 -0.33 0.61 -0.62 0.00 0.00 0.00 175.10 174.86 1x4r s ASP 71 N 1.81 6.53 0.10 3.32 -1.08 -0.48 0.09 116.67 126.95 1x4r s ASP 71 Ca 0.15 0.61 -0.14 0.00 -0.52 0.00 0.00 52.55 52.65 1x4r s ASP 71 Cb -0.16 -2.33 -0.13 0.00 -1.46 0.00 0.00 42.92 38.84 1x4r s ASP 71 CO 0.14 -0.38 1.33 -0.07 0.52 0.00 0.00 175.17 176.71 1x4r h LEU 72 N 8.96 0.87 -0.87 -1.34 3.38 -1.79 1.29 115.31 125.81 1x4r h LEU 72 Ca -0.27 -0.59 0.16 0.00 0.09 0.00 0.00 57.88 57.28 1x4r h LEU 72 Cb 1.12 -0.25 -0.16 0.00 0.09 0.00 0.00 40.66 41.46 1x4r h LEU 72 CO 0.77 1.31 -0.26 -1.28 0.09 0.00 0.00 178.44 179.06 1x4r h SER 73 N 0.49 -0.97 0.00 -0.43 0.87 -1.86 -2.08 113.55 109.57 1x4r h SER 73 Ca -0.02 0.27 -0.01 0.00 -1.23 0.00 0.00 61.79 60.80 1x4r h SER 73 Cb 1.23 0.59 -0.00 0.00 -0.44 0.00 0.00 62.40 63.77 1x4r h SER 73 CO 0.13 -0.29 -1.82 1.07 -0.53 0.00 0.00 176.83 175.39 1x4r n THR 74 N -5.54 0.03 -2.43 2.23 5.66 -1.23 -5.03 114.28 107.98 1x4r n THR 74 Ca 0.12 -0.41 -0.06 0.00 -3.05 0.00 0.00 64.05 60.64 1x4r n THR 74 Cb 0.43 0.08 0.03 0.00 -1.55 0.00 0.00 70.33 69.32 1x4r n THR 74 CO 0.00 0.00 0.00 0.59 -3.05 0.00 0.00 175.07 172.61 1x4r n ASN 75 N -2.13 -2.52 -3.80 1.09 4.13 0.43 -4.92 115.26 107.54 1x4r n ASN 75 Ca -0.04 -0.24 -0.13 0.00 1.68 0.00 0.00 54.58 55.85 1x4r n ASN 75 Cb 0.48 -2.25 -0.14 0.00 -1.54 0.00 0.00 39.78 36.32 1x4r n ASN 75 CO 0.00 0.00 0.00 -0.89 0.28 0.00 0.00 177.26 176.65 1x4r s THR 76 N -3.14 -0.02 0.12 3.41 2.01 -0.60 -0.44 115.64 116.97 1x4r s THR 76 Ca 0.05 0.08 -0.09 0.00 0.31 0.00 0.00 61.69 62.04 1x4r s THR 76 Cb -0.01 -0.16 -0.06 0.00 0.01 0.00 0.00 72.50 72.29 1x4r s THR 76 CO 0.28 0.03 0.42 0.00 -0.69 0.00 0.00 174.62 174.66 1x4r s ALA 77 N 0.52 3.71 0.06 7.40 0.00 0.19 -1.38 121.76 132.25 1x4r s ALA 77 Ca -0.04 -0.39 -0.07 0.00 0.00 0.00 0.00 51.96 51.47 1x4r s ALA 77 Cb -0.06 -2.28 -0.01 0.00 0.00 0.00 0.00 23.12 20.78 1x4r s ALA 77 CO -0.02 0.57 0.13 0.99 0.00 0.00 0.00 175.76 177.43 1x4r s THR 78 N -1.51 0.14 0.02 0.00 2.01 -0.24 -0.84 115.64 115.21 1x4r s THR 78 Ca 0.37 -1.17 -0.11 0.00 0.31 0.00 0.00 61.69 61.08 1x4r s THR 78 Cb -0.13 -1.13 0.01 0.00 0.01 0.00 0.00 72.50 71.25 1x4r s THR 78 CO 0.20 -0.65 0.23 0.00 -0.69 0.00 0.00 174.62 173.71 1x4r s ALA 79 N -3.21 -0.51 -2.00 7.40 0.00 -0.99 -0.18 121.76 122.27 1x4r s ALA 79 Ca 0.00 -0.05 0.10 0.00 0.00 0.00 0.00 51.96 52.02 1x4r s ALA 79 Cb 0.02 0.20 0.62 0.00 0.00 0.00 0.00 23.12 23.96 1x4r s ALA 79 CO -0.07 -0.31 1.06 -0.35 0.00 0.00 0.00 175.76 176.09 1x4r n PRO 80 N 0.99 0.49 0.01 0.00 -0.04 -1.26 -2.65 135.00 132.54 1x4r n PRO 80 Ca -0.20 0.00 -0.21 0.00 -0.04 0.00 0.00 63.50 63.05 1x4r n PRO 80 Cb 0.57 -1.33 -0.14 0.00 -0.04 0.00 0.00 33.50 32.56 1x4r n PRO 80 CO 0.00 0.00 0.00 1.96 -0.04 0.00 0.00 175.50 177.42 1x4r h GLN 81 N 0.00 0.27 0.00 0.54 4.20 -1.95 -3.48 115.11 114.68 1x4r h GLN 81 Ca 0.00 -0.46 0.00 0.00 0.06 0.00 0.00 58.65 58.25 1x4r h GLN 81 Cb 0.00 0.17 0.00 0.00 0.30 0.00 0.00 27.48 27.95 1x4r h GLN 81 CO 0.00 1.18 0.00 0.41 -0.67 0.00 0.00 178.83 179.75 1x4r n GLY 82 N 1.94 1.01 2.95 3.46 0.00 -1.08 -5.15 105.19 108.32 1x4r n GLY 82 Ca -0.30 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.54 1x4r n GLY 82 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1x4r s GLN 83 N 0.00 0.77 -0.01 1.61 1.11 -1.26 -5.04 119.66 116.84 1x4r s GLN 83 Ca 0.00 -0.20 0.02 0.00 0.01 0.00 0.00 55.36 55.18 1x4r s GLN 83 Cb 0.00 -0.74 -0.00 0.00 -1.01 0.00 0.00 33.01 31.25 1x4r s GLN 83 CO 0.00 0.05 -0.05 0.95 0.01 0.00 0.00 175.29 176.25 1x4r s THR 84 N 0.35 0.41 0.36 -0.19 -4.23 -1.26 -2.35 115.64 108.73 1x4r s THR 84 Ca -0.05 -0.20 0.03 0.00 -1.18 0.00 0.00 61.69 60.29 1x4r s THR 84 Cb -0.09 -0.36 -0.04 0.00 1.34 0.00 0.00 72.50 73.35 1x4r s THR 84 CO 0.00 0.12 0.10 -0.36 -0.54 0.00 0.00 174.62 173.95 1x4r s PHE 85 N -0.02 1.80 -0.15 3.99 0.08 -0.02 -4.59 117.98 119.06 1x4r s PHE 85 Ca 0.01 -1.17 0.02 0.00 0.12 0.00 0.00 56.93 55.90 1x4r s PHE 85 Cb -0.03 -1.14 0.01 0.00 -0.57 0.00 0.00 43.02 41.28 1x4r s PHE 85 CO -0.00 -0.22 -0.20 0.99 -0.10 0.00 0.00 175.22 175.68 1x4r s THR 86 N -3.33 2.18 -0.10 0.64 2.01 -1.12 0.55 115.64 116.46 1x4r s THR 86 Ca 0.30 -0.93 -0.10 0.00 0.31 0.00 0.00 61.69 61.27 1x4r s THR 86 Cb 0.05 -1.89 -0.05 0.00 0.01 0.00 0.00 72.50 70.63 1x4r s THR 86 CO 0.15 0.54 0.23 0.68 -0.69 0.00 0.00 174.62 175.53 1x4r s VAL 87 N 0.90 5.34 0.03 3.82 -7.23 0.41 0.25 120.40 123.93 1x4r s VAL 87 Ca -0.05 0.42 0.06 0.00 -1.81 0.00 0.00 61.98 60.61 1x4r s VAL 87 Cb -0.15 -3.52 -0.02 0.00 0.56 0.00 0.00 36.38 33.24 1x4r s VAL 87 CO -0.03 0.55 -0.18 0.00 -0.31 0.00 0.00 175.10 175.13 1x4r s GLN 88 N -0.66 1.26 -0.19 4.82 -2.07 -0.26 -4.68 119.66 117.89 1x4r s GLN 88 Ca 0.17 -0.82 -0.07 0.00 -1.82 0.00 0.00 55.36 52.82 1x4r s GLN 88 Cb -0.13 -1.31 -0.04 0.00 -1.09 0.00 0.00 33.01 30.43 1x4r s GLN 88 CO 0.06 0.34 0.06 0.50 -1.32 0.00 0.00 175.29 174.93 1x4r s ARG 89 N -0.99 3.94 -0.05 9.60 3.52 -1.26 -2.78 118.95 130.94 1x4r s ARG 89 Ca 0.06 -0.36 0.01 0.00 -0.13 0.00 0.00 55.73 55.31 1x4r s ARG 89 Cb -0.08 -3.21 0.02 0.00 -1.56 0.00 0.00 34.95 30.11 1x4r s ARG 89 CO 0.01 0.24 -0.07 -0.51 -0.81 0.00 0.00 175.30 174.16 1x4r s LEU 90 N 0.46 1.45 0.16 -0.88 1.02 -0.27 -5.02 118.68 115.60 1x4r s LEU 90 Ca 0.03 -0.17 -0.26 0.00 0.02 0.00 0.00 54.13 53.75 1x4r s LEU 90 Cb -0.13 -0.54 -0.08 0.00 0.02 0.00 0.00 46.19 45.47 1x4r s LEU 90 CO 0.01 -0.02 0.79 0.54 0.02 0.00 0.00 176.35 177.68 1x4r s VAL 91 N 0.78 4.39 0.02 -1.59 0.11 -1.26 -0.17 120.40 122.68 1x4r s VAL 91 Ca -0.12 1.72 0.08 0.00 -2.93 0.00 0.00 61.98 60.73 1x4r s VAL 91 Cb -0.14 -4.15 -0.03 0.00 -1.53 0.00 0.00 36.38 30.53 1x4r s VAL 91 CO 0.01 0.50 -0.23 -0.54 -3.33 0.00 0.00 175.10 171.52 1x4r s LYS 92 N -1.02 2.03 -0.61 1.54 -0.14 -1.24 -4.90 119.74 115.40 1x4r s LYS 92 Ca 0.36 -0.99 -0.16 0.00 -1.36 0.00 0.00 55.97 53.83 1x4r s LYS 92 Cb -0.23 -2.10 0.15 0.00 -1.68 0.00 0.00 37.83 33.97 1x4r s LYS 92 CO 0.26 0.54 0.57 0.00 -0.76 0.00 0.00 175.35 175.97 1x4r s ALA 93 N -0.79 3.75 -0.09 5.17 0.00 -1.26 -4.67 121.76 123.87 1x4r s ALA 93 Ca 0.12 -2.72 -0.30 0.00 0.00 0.00 0.00 51.96 49.07 1x4r s ALA 93 Cb -0.10 -3.34 -0.02 0.00 0.00 0.00 0.00 23.12 19.66 1x4r s ALA 93 CO 0.02 -2.09 1.14 -1.54 0.00 0.00 0.00 175.76 173.29 1x4r s SER 94 N 3.26 7.10 0.00 0.00 1.04 -1.26 -4.40 113.70 119.44 1x4r s SER 94 Ca 0.07 1.70 0.00 0.00 0.48 0.00 0.00 55.95 58.20 1x4r s SER 94 Cb -0.25 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.31 1x4r s SER 94 CO 0.00 -0.57 0.00 0.61 0.98 0.00 0.00 173.24 174.26 1x4r n GLY 95 N 3.31 -0.30 1.59 7.32 0.00 -1.26 -5.15 105.19 110.70 1x4r n GLY 95 Ca 0.11 0.29 -0.14 0.00 0.00 0.00 0.00 46.02 46.28 1x4r n GLY 95 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x4r n PRO 96 N 0.00 -2.00 -0.07 1.61 -0.04 -1.26 -5.04 135.00 128.20 1x4r n PRO 96 Ca 0.00 -0.79 -0.04 0.00 -0.04 0.00 0.00 63.50 62.62 1x4r n PRO 96 Cb 0.00 -0.75 -0.01 0.00 -0.04 0.00 0.00 33.50 32.70 1x4r n PRO 96 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1x4r n SER 97 N -3.86 1.66 -3.35 3.54 2.88 -1.26 -4.99 113.62 108.25 1x4r n SER 97 Ca 0.07 0.59 0.01 0.00 -1.33 0.00 0.00 58.87 58.21 1x4r n SER 97 Cb 0.27 -0.84 -0.03 0.00 -0.75 0.00 0.00 64.21 62.86 1x4r n SER 97 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1x4r s SER 98 N -5.55 -1.14 0.00 -3.46 1.04 -1.26 -5.21 113.70 98.11 1x4r s SER 98 Ca -0.14 1.06 0.28 0.00 0.48 0.00 0.00 55.95 57.64 1x4r s SER 98 Cb 0.02 2.10 1.15 0.00 0.10 0.00 0.00 66.02 69.39 1x4r s SER 98 CO 0.21 -0.25 1.80 0.61 0.98 0.00 0.00 173.24 176.59