#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 -0.32 -0.68 1.61 1.04 -1.26 -5.11 113.70 108.98 1x4r s SER 2 Ca 0.00 0.61 -0.02 0.00 0.48 0.00 0.00 55.95 57.02 1x4r s SER 2 Cb 0.00 0.53 0.17 0.00 0.10 0.00 0.00 66.02 66.83 1x4r s SER 2 CO 0.00 -0.15 0.50 -0.44 0.98 0.00 0.00 173.24 174.13 1x4r s SER 3 N 0.94 5.31 0.00 7.02 0.01 -1.26 -5.02 113.70 120.70 1x4r s SER 3 Ca -0.06 -3.08 0.00 0.00 1.31 0.00 0.00 55.95 54.11 1x4r s SER 3 Cb -0.07 -1.85 0.00 0.00 0.21 0.00 0.00 66.02 64.31 1x4r s SER 3 CO -0.07 -0.31 0.10 0.61 0.41 0.00 0.00 173.24 173.98 1x4r n GLY 4 N 3.17 -0.74 3.03 3.44 0.00 -1.26 -4.79 105.19 108.04 1x4r n GLY 4 Ca 0.11 0.16 -0.09 0.00 0.00 0.00 0.00 46.02 46.20 1x4r n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x4r s SER 5 N -2.37 0.44 0.04 1.61 0.01 -1.26 -5.17 113.70 107.00 1x4r s SER 5 Ca 0.00 -0.65 -0.28 0.00 1.31 0.00 0.00 55.95 56.33 1x4r s SER 5 Cb 0.00 0.11 0.09 0.00 0.21 0.00 0.00 66.02 66.44 1x4r s SER 5 CO 0.00 -0.37 0.88 -0.55 0.41 0.00 0.00 173.24 173.62 1x4r s SER 6 N -1.91 -0.34 -0.13 2.44 0.15 -1.26 -5.18 113.70 107.48 1x4r s SER 6 Ca -0.08 -0.08 -0.09 0.00 0.70 0.00 0.00 55.95 56.40 1x4r s SER 6 Cb -0.05 0.42 0.04 0.00 -1.71 0.00 0.00 66.02 64.72 1x4r s SER 6 CO -0.03 -0.70 0.32 -0.83 1.20 0.00 0.00 173.24 173.19 1x4r s GLY 7 N -2.59 -0.23 0.30 9.45 0.00 -1.26 -5.17 107.32 107.83 1x4r s GLY 7 Ca 0.06 1.08 0.08 0.00 0.00 0.00 0.00 44.72 45.94 1x4r s GLY 7 CO -0.07 1.14 0.21 -1.59 0.00 0.00 0.00 173.10 172.79 1x4r s LYS 8 N 0.81 2.70 0.33 2.90 0.00 -1.26 -5.13 119.74 120.08 1x4r s LYS 8 Ca -0.05 -1.26 -0.01 0.00 0.00 0.00 0.00 55.97 54.65 1x4r s LYS 8 Cb -0.06 -2.43 -0.04 0.00 0.00 0.00 0.00 37.83 35.30 1x4r s LYS 8 CO -0.06 0.22 0.54 0.45 0.00 0.00 0.00 175.35 176.51 1x4r s SER 9 N -3.89 6.33 0.29 0.03 0.15 -1.26 -5.08 113.70 110.27 1x4r s SER 9 Ca 0.37 0.51 -0.21 0.00 0.70 0.00 0.00 55.95 57.32 1x4r s SER 9 Cb -0.06 -2.06 -0.09 0.00 -1.71 0.00 0.00 66.02 62.10 1x4r s SER 9 CO 0.25 -0.26 0.82 0.27 1.20 0.00 0.00 173.24 175.52 1x4r s ILE 10 N -2.25 4.45 0.34 6.45 -4.36 -1.26 -5.08 121.20 119.50 1x4r s ILE 10 Ca 0.41 1.42 0.07 0.00 -0.26 0.00 0.00 60.65 62.29 1x4r s ILE 10 Cb -0.10 -3.84 -0.02 0.00 1.25 0.00 0.00 42.46 39.75 1x4r s ILE 10 CO 0.35 0.07 0.36 -0.13 0.24 0.00 0.00 174.94 175.82 1x4r s ARG 11 N -2.29 2.82 -0.56 0.37 0.52 -1.26 -5.03 118.95 113.51 1x4r s ARG 11 Ca 0.49 -1.23 0.01 0.00 -0.52 0.00 0.00 55.73 54.47 1x4r s ARG 11 Cb -0.15 -2.57 0.45 0.00 0.52 0.00 0.00 34.95 33.19 1x4r s ARG 11 CO 0.20 0.05 1.76 1.28 0.02 0.00 0.00 175.30 178.62 1x4r n LEU 12 N -1.47 6.81 -4.18 2.53 4.77 -1.26 -4.97 117.00 119.22 1x4r n LEU 12 Ca -0.01 -4.49 -0.14 0.00 -0.03 0.00 0.00 56.01 51.34 1x4r n LEU 12 Cb 0.59 -0.78 -0.11 0.00 -2.33 0.00 0.00 43.42 40.79 1x4r n LEU 12 CO 0.42 1.70 -0.42 0.00 -1.33 0.00 0.00 177.39 177.76 1x4r s ALA 13 N -3.77 1.12 0.12 -1.18 0.00 -1.26 -5.14 121.76 111.65 1x4r s ALA 13 Ca 0.60 -1.19 -0.30 0.00 0.00 0.00 0.00 51.96 51.07 1x4r s ALA 13 Cb 0.47 0.03 -0.06 0.00 0.00 0.00 0.00 23.12 23.56 1x4r s ALA 13 CO -0.03 -0.03 0.95 0.15 0.00 0.00 0.00 175.76 176.80 1x4r s LYS 14 N -2.79 4.70 0.20 0.00 1.02 -1.26 -4.96 119.74 116.65 1x4r s LYS 14 Ca 0.05 1.44 -0.06 0.00 0.02 0.00 0.00 55.97 57.42 1x4r s LYS 14 Cb -0.03 -3.37 0.13 0.00 -0.52 0.00 0.00 37.83 34.04 1x4r s LYS 14 CO 0.00 0.24 1.60 1.05 -0.92 0.00 0.00 175.35 177.32 1x4r h GLU 15 N 5.48 0.85 -1.50 1.68 -0.00 -2.00 -2.90 114.58 116.18 1x4r h GLU 15 Ca -0.43 -0.35 0.44 0.00 -0.00 0.00 0.00 59.36 59.02 1x4r h GLU 15 Cb 1.21 -0.03 -0.07 0.00 -0.00 0.00 0.00 28.75 29.86 1x4r h GLU 15 CO 0.71 0.99 1.08 0.87 -0.00 0.00 0.00 179.01 182.66 1x4r h LYS 16 N 0.73 0.01 -1.48 1.06 6.56 -2.04 -0.09 116.57 121.33 1x4r h LYS 16 Ca 0.10 -0.00 0.43 0.00 -1.06 0.00 0.00 60.65 60.12 1x4r h LYS 16 Cb 0.76 -0.00 -0.06 0.00 -0.57 0.00 0.00 32.23 32.36 1x4r h LYS 16 CO 0.06 0.01 1.23 -1.91 -2.06 0.00 0.00 179.45 176.78 1x4r n GLU 17 N -4.12 0.00 -0.28 3.15 0.00 -1.10 0.27 120.64 118.57 1x4r n GLU 17 Ca 0.34 0.96 0.10 0.00 0.00 0.00 0.00 57.16 58.55 1x4r n GLU 17 Cb 1.55 -2.28 0.24 0.00 0.00 0.00 0.00 31.44 30.95 1x4r n GLU 17 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.13 178.16 1x4r h SER 18 N 0.00 -0.02 0.02 4.31 0.87 -1.27 -0.41 113.55 117.04 1x4r h SER 18 Ca 0.70 0.18 -0.22 0.00 -1.23 0.00 0.00 61.79 61.22 1x4r h SER 18 Cb 3.15 0.25 0.02 0.00 -0.44 0.00 0.00 62.40 65.38 1x4r h SER 18 CO -0.01 -0.12 -0.87 0.06 -0.53 0.00 0.00 176.83 175.36 1x4r h GLN 19 N 0.23 0.56 -0.40 2.24 3.07 -0.45 -3.16 115.11 117.20 1x4r h GLN 19 Ca 0.50 -0.63 0.04 0.00 0.09 0.00 0.00 58.65 58.64 1x4r h GLN 19 Cb 0.94 0.18 -0.05 0.00 0.08 0.00 0.00 27.48 28.64 1x4r h GLN 19 CO -0.61 1.24 -0.23 0.00 0.09 0.00 0.00 178.83 179.32 1x4r n ALA 20 N -2.63 -0.25 0.18 0.06 0.00 -0.17 -1.01 120.51 116.69 1x4r n ALA 20 Ca -0.11 0.34 -0.14 0.00 0.00 0.00 0.00 53.44 53.52 1x4r n ALA 20 Cb 0.80 0.11 -0.08 0.00 0.00 0.00 0.00 19.45 20.28 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 -0.36 -1.46 0.00 2.03 -1.67 -2.62 116.42 112.34 1x4r h ASP 21 Ca 0.06 -0.10 0.44 0.00 -0.73 0.00 0.00 57.03 56.70 1x4r h ASP 21 Cb 0.16 0.09 -0.08 0.00 -0.83 0.00 0.00 39.33 38.68 1x4r h ASP 21 CO -0.37 -0.11 1.03 0.00 -1.03 0.00 0.00 179.24 178.75 1x4r n TYR 22 N -5.20 0.16 -0.03 4.15 9.36 -0.18 -0.89 117.16 124.54 1x4r n TYR 22 Ca -0.10 0.16 -0.01 0.00 3.32 0.00 0.00 57.90 61.27 1x4r n TYR 22 Cb 0.24 -0.56 -0.00 0.00 -0.63 0.00 0.00 39.34 38.38 1x4r n TYR 22 CO 0.00 0.00 0.00 0.82 0.22 0.00 0.00 176.86 177.90 1x4r h ILE 23 N 0.00 0.00 -0.73 2.97 2.04 -0.89 -3.38 117.51 117.52 1x4r h ILE 23 Ca 0.74 -0.45 0.26 0.00 1.00 0.00 0.00 64.86 66.42 1x4r h ILE 23 Cb 2.83 0.00 -0.13 0.00 -0.74 0.00 0.00 36.82 38.78 1x4r h ILE 23 CO -0.11 0.00 0.23 -1.20 0.00 0.00 0.00 178.15 177.07 1x4r n SER 24 N -3.28 0.11 -0.28 1.72 7.64 -0.07 -0.20 113.62 119.26 1x4r n SER 24 Ca -0.02 1.23 -0.01 0.00 1.01 0.00 0.00 58.87 61.08 1x4r n SER 24 Cb 0.07 -0.53 0.02 0.00 -1.01 0.00 0.00 64.21 62.75 1x4r n SER 24 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1x4r n THR 25 N -4.81 -0.39 -3.95 0.44 -2.24 -0.49 -3.32 114.28 99.51 1x4r n THR 25 Ca 0.23 1.70 -0.33 0.00 -2.27 0.00 0.00 64.05 63.38 1x4r n THR 25 Cb 0.78 -2.23 -0.14 0.00 -2.10 0.00 0.00 70.33 66.64 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 -5.66 3.58 -0.21 4.78 -0.85 0.72 -5.06 117.35 114.66 1x4r s TYR 26 Ca -0.10 -2.61 -0.11 0.00 -0.52 0.00 0.00 57.07 53.73 1x4r s TYR 26 Cb 0.14 -2.75 0.07 0.00 0.38 0.00 0.00 41.96 39.80 1x4r s TYR 26 CO 0.51 -0.93 0.50 0.54 -1.52 0.00 0.00 175.55 174.66 1x4r s VAL 27 N 1.04 -0.05 -0.20 -3.49 0.11 -1.21 -3.77 120.40 112.82 1x4r s VAL 27 Ca 0.05 0.07 0.00 0.00 -2.93 0.00 0.00 61.98 59.17 1x4r s VAL 27 Cb -0.20 -0.74 0.05 0.00 -1.53 0.00 0.00 36.38 33.96 1x4r s VAL 27 CO -0.06 0.03 -0.07 -0.70 -3.33 0.00 0.00 175.10 170.97 1x4r s GLU 28 N 1.54 1.74 -0.23 1.54 2.56 0.47 -4.91 118.70 121.41 1x4r s GLU 28 Ca -0.09 -0.81 -0.13 0.00 0.00 0.00 0.00 54.97 53.94 1x4r s GLU 28 Cb -0.08 -2.37 -0.05 0.00 2.00 0.00 0.00 34.13 33.64 1x4r s GLU 28 CO -0.15 -0.49 0.26 -1.58 -0.56 0.00 0.00 175.26 172.74 1x4r s TRP 29 N 1.46 3.32 0.17 5.30 0.52 -1.26 -2.59 118.94 125.86 1x4r s TRP 29 Ca -0.02 0.36 0.09 0.00 0.02 0.00 0.00 56.10 56.54 1x4r s TRP 29 Cb -0.17 -2.38 -0.04 0.00 -1.15 0.00 0.00 33.47 29.73 1x4r s TRP 29 CO -0.07 0.01 -0.18 -0.65 0.02 0.00 0.00 176.95 176.07 1x4r s GLN 30 N 1.26 1.30 -0.01 4.98 -0.21 -1.18 -1.76 119.66 124.04 1x4r s GLN 30 Ca 0.12 -1.44 0.07 0.00 0.02 0.00 0.00 55.36 54.13 1x4r s GLN 30 Cb -0.14 -1.32 -0.02 0.00 1.00 0.00 0.00 33.01 32.52 1x4r s GLN 30 CO 0.06 0.26 -0.23 1.52 -2.12 0.00 0.00 175.29 174.79 1x4r s TYR 31 N -2.16 2.03 -0.45 0.91 1.13 -0.55 -1.72 117.35 116.53 1x4r s TYR 31 Ca 0.17 -0.38 -0.20 0.00 -1.41 0.00 0.00 57.07 55.25 1x4r s TYR 31 Cb -0.05 -1.29 0.03 0.00 -1.10 0.00 0.00 41.96 39.55 1x4r s TYR 31 CO 0.07 -0.02 0.62 0.42 -2.51 0.00 0.00 175.55 174.13 1x4r s ILE 32 N -0.57 4.87 0.88 -3.49 1.09 0.13 -2.13 121.20 121.98 1x4r s ILE 32 Ca 0.09 -0.10 -0.12 0.00 -1.10 0.00 0.00 60.65 59.42 1x4r s ILE 32 Cb -0.09 -4.21 0.12 0.00 -1.06 0.00 0.00 42.46 37.22 1x4r s ILE 32 CO -0.00 -0.63 1.11 -0.62 -0.10 0.00 0.00 174.94 174.69 1x4r s ASP 33 N 2.15 3.73 0.00 3.58 2.15 0.79 -3.07 116.67 126.00 1x4r s ASP 33 Ca 0.19 1.16 0.00 0.00 0.43 0.00 0.00 52.55 54.34 1x4r s ASP 33 Cb -0.16 -1.82 0.00 0.00 -0.30 0.00 0.00 42.92 40.65 1x4r s ASP 33 CO 0.17 -2.43 0.52 0.29 -0.17 0.00 0.00 175.17 173.55 1x4r n LYS 34 N -3.71 0.00 -0.08 4.34 4.76 -1.26 -2.55 118.16 119.65 1x4r n LYS 34 Ca 0.07 0.52 0.06 0.00 -2.87 0.00 0.00 58.31 56.09 1x4r n LYS 34 Cb 0.58 -0.79 0.08 0.00 -1.84 0.00 0.00 35.03 33.06 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 -2.42 1.96 -4.18 4.39 5.15 -1.26 -5.04 115.26 113.86 1x4r n ASN 35 Ca 0.00 -2.61 -0.15 0.00 -0.60 0.00 0.00 54.58 51.21 1x4r n ASN 35 Cb 0.00 -0.27 -0.11 0.00 -0.53 0.00 0.00 39.78 38.87 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 -2.00 1.00 -0.36 -1.44 1.09 -1.06 -5.12 121.20 113.31 1x4r s ILE 36 Ca 0.19 -1.57 0.04 0.00 -1.10 0.00 0.00 60.65 58.21 1x4r s ILE 36 Cb 0.17 -1.30 0.10 0.00 -1.06 0.00 0.00 42.46 40.37 1x4r s ILE 36 CO 0.02 -0.48 0.08 -0.89 -0.10 0.00 0.00 174.94 173.57 1x4r s THR 37 N -2.15 2.22 0.53 2.92 2.01 -1.26 0.28 115.64 120.18 1x4r s THR 37 Ca 0.04 -2.39 0.06 0.00 0.31 0.00 0.00 61.69 59.70 1x4r s THR 37 Cb -0.05 -2.63 0.03 0.00 0.01 0.00 0.00 72.50 69.86 1x4r s THR 37 CO 0.01 -0.63 0.40 -1.10 -0.69 0.00 0.00 174.62 172.61 1x4r s GLN 38 N 0.82 2.28 0.30 4.92 -1.52 -0.91 -4.95 119.66 120.59 1x4r s GLN 38 Ca 0.12 -1.96 0.10 0.00 -1.95 0.00 0.00 55.36 51.66 1x4r s GLN 38 Cb -0.20 -2.13 -0.06 0.00 -0.22 0.00 0.00 33.01 30.41 1x4r s GLN 38 CO -0.08 -0.56 -0.13 0.00 -0.25 0.00 0.00 175.29 174.27 1x4r s PHE 40 N -2.66 2.24 0.92 0.00 0.08 -0.72 -4.81 117.98 113.03 1x4r s PHE 40 Ca 0.30 0.50 -0.12 0.00 0.12 0.00 0.00 56.93 57.73 1x4r s PHE 40 Cb -0.00 -3.80 0.20 0.00 -0.57 0.00 0.00 43.02 38.85 1x4r s PHE 40 CO 0.14 -2.21 1.26 -0.51 -0.10 0.00 0.00 175.22 173.81 1x4r s ASP 41 N -4.74 3.25 0.23 1.36 1.01 -1.26 -4.77 116.67 111.75 1x4r s ASP 41 Ca 0.68 0.01 0.00 0.00 0.71 0.00 0.00 52.55 53.96 1x4r s ASP 41 Cb -0.07 -0.07 0.25 0.00 1.01 0.00 0.00 42.92 44.04 1x4r s ASP 41 CO 0.51 -2.63 1.60 0.07 0.21 0.00 0.00 175.17 174.93 1x4r h LYS 42 N -1.43 0.47 0.20 8.23 2.10 -1.99 0.27 116.57 124.42 1x4r h LYS 42 Ca -0.42 -0.25 -0.32 0.00 -2.00 0.00 0.00 60.65 57.67 1x4r h LYS 42 Cb 1.23 0.01 0.04 0.00 -0.90 0.00 0.00 32.23 32.61 1x4r h LYS 42 CO 0.35 0.83 -1.36 0.00 -2.00 0.00 0.00 179.45 177.26 1x4r h MET 43 N 0.38 0.57 -0.06 0.07 -0.00 -2.02 -3.32 114.93 110.56 1x4r h MET 43 Ca 0.03 -0.88 -0.19 0.00 -0.00 0.00 0.00 59.70 58.65 1x4r h MET 43 Cb 0.93 0.31 -0.00 0.00 -0.00 0.00 0.00 31.60 32.84 1x4r h MET 43 CO 0.08 1.41 -0.78 1.15 -0.00 0.00 0.00 176.91 178.77 1x4r h THR 44 N 0.18 1.39 -0.83 -0.10 2.02 -1.93 -3.00 112.91 110.64 1x4r h THR 44 Ca -0.23 -2.23 0.20 0.00 0.77 0.00 0.00 66.41 64.93 1x4r h THR 44 Cb 2.05 2.19 -0.13 0.00 -1.74 0.00 0.00 68.15 70.52 1x4r h THR 44 CO 0.26 0.67 0.18 -1.13 0.37 0.00 0.00 175.52 175.86 1x4r h ASN 45 N 0.26 -0.06 0.14 4.18 -1.24 -0.57 0.34 115.58 118.63 1x4r h ASN 45 Ca -0.04 0.19 -0.28 0.00 0.71 0.00 0.00 56.30 56.88 1x4r h ASN 45 Cb 1.37 0.27 0.02 0.00 0.73 0.00 0.00 38.32 40.71 1x4r h ASN 45 CO 0.13 -0.13 -1.14 0.00 -1.29 0.00 0.00 177.43 175.00 1x4r h MET 46 N 0.21 0.60 -0.65 6.67 -0.00 -1.68 -2.95 114.93 117.13 1x4r h MET 46 Ca 0.49 -0.74 0.19 0.00 -0.00 0.00 0.00 59.70 59.65 1x4r h MET 46 Cb 0.94 0.23 -0.03 0.00 -0.00 0.00 0.00 31.60 32.74 1x4r h MET 46 CO -0.63 1.32 0.68 0.87 -0.00 0.00 0.00 176.91 179.15 1x4r h LYS 47 N 0.30 0.00 0.00 -0.10 1.57 -0.80 0.22 116.57 117.76 1x4r h LYS 47 Ca -0.15 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 58.57 1x4r h LYS 47 Cb 1.80 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 34.10 1x4r h LYS 47 CO 0.22 0.00 -0.76 1.28 -0.57 0.00 0.00 179.45 179.62 1x4r n LEU 48 N -3.65 1.84 -0.33 2.94 4.77 -0.85 -3.75 117.00 117.97 1x4r n LEU 48 Ca 0.13 0.56 0.20 0.00 -0.03 0.00 0.00 56.01 56.87 1x4r n LEU 48 Cb 0.91 -0.87 0.45 0.00 -2.33 0.00 0.00 43.42 41.58 1x4r n LEU 48 CO 0.28 -0.29 1.20 1.05 -1.33 0.00 0.00 177.39 178.30 1x4r h GLU 49 N -1.00 0.48 0.10 3.23 -0.00 -1.23 -0.28 114.58 115.88 1x4r h GLU 49 Ca -0.08 -0.03 -0.00 0.00 -0.00 0.00 0.00 59.36 59.24 1x4r h GLU 49 Cb 0.73 -0.11 0.00 0.00 -0.00 0.00 0.00 28.75 29.38 1x4r h GLU 49 CO -0.05 0.32 -0.05 -0.39 -0.00 0.00 0.00 179.01 178.84 1x4r h VAL 50 N 0.50 0.99 -0.22 -1.06 -1.51 -0.77 -1.18 116.25 112.99 1x4r h VAL 50 Ca 0.60 -0.31 -0.01 0.00 -1.23 0.00 0.00 66.70 65.75 1x4r h VAL 50 Cb 1.32 1.19 -0.01 0.00 -2.13 0.00 0.00 31.29 31.66 1x4r h VAL 50 CO -0.34 0.08 0.10 0.00 -1.23 0.00 0.00 177.57 176.17 1x4r h ALA 51 N 0.62 1.76 -0.18 5.19 0.00 -1.20 0.31 119.26 125.76 1x4r h ALA 51 Ca -0.01 -0.06 -0.17 0.00 0.00 0.00 0.00 54.91 54.68 1x4r h ALA 51 Cb 0.23 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1x4r h ALA 51 CO 0.02 0.20 -0.57 2.35 0.00 0.00 0.00 179.25 181.25 1x4r h TRP 52 N 0.30 0.71 0.08 0.00 7.01 -0.88 0.14 115.95 123.31 1x4r h TRP 52 Ca 0.08 -0.26 -0.26 0.00 2.11 0.00 0.00 58.89 60.56 1x4r h TRP 52 Cb 0.05 -0.13 -0.01 0.00 -2.10 0.00 0.00 29.16 26.97 1x4r h TRP 52 CO 0.00 1.00 -1.21 0.87 -2.79 0.00 0.00 178.44 176.32 1x4r h LYS 53 N 0.43 0.17 0.00 2.65 1.79 -0.45 -3.19 116.57 117.97 1x4r h LYS 53 Ca 0.00 -0.29 0.00 0.00 -2.18 0.00 0.00 60.65 58.19 1x4r h LYS 53 Cb 1.12 0.11 0.00 0.00 -1.58 0.00 0.00 32.23 31.88 1x4r h LYS 53 CO 0.11 1.11 0.00 0.00 -1.08 0.00 0.00 179.45 179.59 1x4r n ALA 54 N -2.49 2.32 -3.43 3.86 0.00 0.10 -4.85 120.51 116.03 1x4r n ALA 54 Ca -0.07 -0.09 -0.20 0.00 0.00 0.00 0.00 53.44 53.09 1x4r n ALA 54 Cb 1.00 -1.22 0.07 0.00 0.00 0.00 0.00 19.45 19.30 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 -0.79 -6.82 -1.95 0.00 5.02 -1.15 -5.00 118.16 107.46 1x4r n LYS 55 Ca 0.10 0.73 -0.29 0.00 -2.02 0.00 0.00 58.31 56.83 1x4r n LYS 55 Cb 0.05 -5.46 0.13 0.00 -0.02 0.00 0.00 35.03 29.73 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 -6.02 1.36 -0.16 1.97 -0.14 0.46 -5.02 119.74 112.20 1x4r s LYS 56 Ca 0.44 -0.18 0.14 0.00 -1.36 0.00 0.00 55.97 55.02 1x4r s LYS 56 Cb -0.20 -1.92 -0.20 0.00 -1.68 0.00 0.00 37.83 33.83 1x4r s LYS 56 CO 0.64 -1.95 0.06 1.17 -0.76 0.00 0.00 175.35 174.51 1x4r n LYS 57 N -3.49 1.39 -3.64 1.68 3.00 -1.26 -4.69 118.16 111.14 1x4r n LYS 57 Ca 0.11 -0.01 -0.06 0.00 -0.00 0.00 0.00 58.31 58.36 1x4r n LYS 57 Cb 0.60 -1.41 -0.07 0.00 0.00 0.00 0.00 35.03 34.15 1x4r n LYS 57 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.40 177.56 1x4r s ASP 58 N -4.95 -0.30 -0.09 3.14 1.47 -1.26 -2.47 116.67 112.21 1x4r s ASP 58 Ca -0.08 0.56 0.02 0.00 1.18 0.00 0.00 52.55 54.24 1x4r s ASP 58 Cb 0.05 0.67 -0.01 0.00 -0.34 0.00 0.00 42.92 43.28 1x4r s ASP 58 CO 0.65 -0.10 -0.17 0.28 0.68 0.00 0.00 175.17 176.52 1x4r s THR 59 N 0.35 2.73 0.01 2.11 -1.32 0.12 -4.88 115.64 114.76 1x4r s THR 59 Ca 0.02 -0.80 -0.22 0.00 -1.21 0.00 0.00 61.69 59.49 1x4r s THR 59 Cb -0.05 -2.09 -0.05 0.00 -1.51 0.00 0.00 72.50 68.80 1x4r s THR 59 CO -0.11 0.55 0.64 -0.69 -2.21 0.00 0.00 174.62 172.80 1x4r s VAL 60 N 0.02 4.86 0.01 5.08 1.01 -1.26 0.22 120.40 130.33 1x4r s VAL 60 Ca -0.06 1.34 -0.05 0.00 0.00 0.00 0.00 61.98 63.21 1x4r s VAL 60 Cb -0.15 -3.97 -0.00 0.00 0.00 0.00 0.00 36.38 32.25 1x4r s VAL 60 CO 0.05 0.41 0.08 0.68 0.00 0.00 0.00 175.10 176.32 1x4r s VAL 61 N -0.18 0.09 -0.68 2.92 -7.23 -0.60 -4.95 120.40 109.77 1x4r s VAL 61 Ca 0.33 -0.73 -0.27 0.00 -1.81 0.00 0.00 61.98 59.49 1x4r s VAL 61 Cb -0.19 -0.37 0.03 0.00 0.56 0.00 0.00 36.38 36.41 1x4r s VAL 61 CO 0.19 -0.40 1.27 -1.10 -0.31 0.00 0.00 175.10 174.74 1x4r s GLN 62 N -1.35 3.30 -0.15 4.82 1.11 -1.26 -0.75 119.66 125.37 1x4r s GLN 62 Ca -0.15 -0.03 -0.00 0.00 0.01 0.00 0.00 55.36 55.19 1x4r s GLN 62 Cb -0.08 -4.12 -0.01 0.00 -1.01 0.00 0.00 33.01 27.79 1x4r s GLN 62 CO 0.01 -1.99 -0.13 0.42 0.01 0.00 0.00 175.29 173.60 1x4r s ILE 63 N 5.55 2.88 -1.42 1.08 1.01 0.26 -4.60 121.20 125.96 1x4r s ILE 63 Ca 0.39 -0.70 -0.03 0.00 0.00 0.00 0.00 60.65 60.30 1x4r s ILE 63 Cb -0.08 -2.22 0.00 0.00 0.01 0.00 0.00 42.46 40.17 1x4r s ILE 63 CO 0.19 0.51 0.45 1.41 0.00 0.00 0.00 174.94 177.50 1x4r n HIS 64 N 3.94 -1.60 -2.08 3.97 8.25 -1.26 -1.61 115.22 124.83 1x4r n HIS 64 Ca -0.19 0.39 -0.14 0.00 -0.26 0.00 0.00 57.72 57.52 1x4r n HIS 64 Cb 0.52 -4.04 -0.02 0.00 1.12 0.00 0.00 29.99 27.57 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 -1.94 -4.36 -3.75 0.41 3.02 -1.26 -5.00 115.26 102.37 1x4r n ASN 65 Ca -0.12 0.06 -0.12 0.00 -0.03 0.00 0.00 54.58 54.37 1x4r n ASN 65 Cb 0.62 -3.43 -0.12 0.00 -0.61 0.00 0.00 39.78 36.23 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 -4.36 0.26 0.19 3.52 -2.07 -0.63 -5.13 119.66 111.44 1x4r s GLN 66 Ca 0.00 0.47 -0.32 0.00 -1.82 0.00 0.00 55.36 53.69 1x4r s GLN 66 Cb 0.00 0.01 -0.11 0.00 -1.09 0.00 0.00 33.01 31.82 1x4r s GLN 66 CO 0.00 -0.10 1.64 0.16 -1.32 0.00 0.00 175.29 175.67 1x4r s ASP 67 N 0.75 6.48 0.24 12.60 -4.77 -1.26 -0.57 116.67 130.14 1x4r s ASP 67 Ca -0.05 2.76 0.05 0.00 -3.30 0.00 0.00 52.55 52.00 1x4r s ASP 67 Cb -0.06 -2.60 -0.05 0.00 -1.09 0.00 0.00 42.92 39.11 1x4r s ASP 67 CO -0.05 -0.90 -0.03 -0.36 0.70 0.00 0.00 175.17 174.54 1x4r s PHE 68 N 1.08 1.68 -0.30 2.11 0.40 0.07 -4.76 117.98 118.27 1x4r s PHE 68 Ca 0.72 -0.83 -0.01 0.00 -0.60 0.00 0.00 56.93 56.21 1x4r s PHE 68 Cb -0.47 -0.96 0.05 0.00 0.51 0.00 0.00 43.02 42.15 1x4r s PHE 68 CO 0.33 0.08 -0.02 0.99 0.70 0.00 0.00 175.22 177.30 1x4r s THR 69 N -3.26 2.81 -0.54 0.64 2.01 0.59 -1.56 115.64 116.34 1x4r s THR 69 Ca 0.28 -1.47 -0.21 0.00 0.31 0.00 0.00 61.69 60.60 1x4r s THR 69 Cb 0.05 -2.64 0.05 0.00 0.01 0.00 0.00 72.50 69.97 1x4r s THR 69 CO 0.09 -0.12 0.77 -0.69 -0.69 0.00 0.00 174.62 173.99 1x4r s VAL 70 N 1.21 4.65 -0.24 3.82 1.01 0.13 -0.95 120.40 130.04 1x4r s VAL 70 Ca -0.05 -0.21 -0.27 0.00 0.00 0.00 0.00 61.98 61.44 1x4r s VAL 70 Cb -0.20 -4.42 0.01 0.00 0.00 0.00 0.00 36.38 31.76 1x4r s VAL 70 CO -0.02 -0.98 0.96 -0.62 0.00 0.00 0.00 175.10 174.44 1x4r s ASP 71 N 2.85 6.98 0.03 3.32 -1.08 0.92 0.14 116.67 129.83 1x4r s ASP 71 Ca 0.21 1.21 -0.15 0.00 -0.52 0.00 0.00 52.55 53.31 1x4r s ASP 71 Cb -0.17 -2.50 -0.35 0.00 -1.46 0.00 0.00 42.92 38.44 1x4r s ASP 71 CO 0.14 -0.63 1.01 -0.07 0.52 0.00 0.00 175.17 176.14 1x4r h LEU 72 N 9.42 0.81 -1.71 -1.34 3.38 -1.78 1.34 115.31 125.42 1x4r h LEU 72 Ca -0.21 -0.87 0.42 0.00 0.09 0.00 0.00 57.88 57.32 1x4r h LEU 72 Cb 1.07 -0.26 -0.09 0.00 0.09 0.00 0.00 40.66 41.47 1x4r h LEU 72 CO 0.95 1.68 0.97 0.28 0.09 0.00 0.00 178.44 182.40 1x4r h SER 73 N 0.14 0.14 0.00 -0.43 0.02 -1.84 -1.90 113.55 109.69 1x4r h SER 73 Ca -0.25 0.06 0.00 0.00 -0.84 0.00 0.00 61.79 60.76 1x4r h SER 73 Cb 2.15 0.04 0.00 0.00 0.14 0.00 0.00 62.40 64.74 1x4r h SER 73 CO 0.27 -0.05 -0.22 1.07 -1.14 0.00 0.00 176.83 176.76 1x4r n THR 74 N -4.35 0.00 -2.59 -2.27 5.66 -1.24 -5.05 114.28 104.43 1x4r n THR 74 Ca 0.34 -0.21 -0.08 0.00 -3.05 0.00 0.00 64.05 61.05 1x4r n THR 74 Cb 1.45 0.77 0.04 0.00 -1.55 0.00 0.00 70.33 71.04 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 -0.76 -3.21 -3.81 1.09 3.02 0.43 -4.91 115.26 107.12 1x4r n ASN 75 Ca 0.00 -0.35 -0.13 0.00 -0.03 0.00 0.00 54.58 54.07 1x4r n ASN 75 Cb 0.00 -2.96 -0.14 0.00 -0.61 0.00 0.00 39.78 36.07 1x4r n ASN 75 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1x4r s THR 76 N -3.20 -0.02 0.14 3.41 2.01 0.43 -0.66 115.64 117.75 1x4r s THR 76 Ca 0.12 0.09 -0.06 0.00 0.31 0.00 0.00 61.69 62.15 1x4r s THR 76 Cb -0.02 -0.13 -0.06 0.00 0.01 0.00 0.00 72.50 72.30 1x4r s THR 76 CO 0.39 0.04 0.39 0.00 -0.69 0.00 0.00 174.62 174.74 1x4r s ALA 77 N 0.52 3.77 -0.04 7.40 0.00 0.17 -0.06 121.76 133.52 1x4r s ALA 77 Ca -0.04 -0.52 -0.17 0.00 0.00 0.00 0.00 51.96 51.24 1x4r s ALA 77 Cb -0.06 -2.17 0.03 0.00 0.00 0.00 0.00 23.12 20.93 1x4r s ALA 77 CO -0.02 0.65 0.37 0.99 0.00 0.00 0.00 175.76 177.75 1x4r s THR 78 N -1.64 0.04 0.03 0.00 2.01 -0.12 -1.10 115.64 114.86 1x4r s THR 78 Ca 0.40 -0.34 0.00 0.00 0.31 0.00 0.00 61.69 62.07 1x4r s THR 78 Cb -0.12 -0.65 -0.03 0.00 0.01 0.00 0.00 72.50 71.71 1x4r s THR 78 CO 0.23 -0.19 -0.04 0.00 -0.69 0.00 0.00 174.62 173.94 1x4r s ALA 79 N -1.06 0.31 -2.00 7.40 0.00 -0.94 -0.30 121.76 125.17 1x4r s ALA 79 Ca -0.11 -0.80 0.12 0.00 0.00 0.00 0.00 51.96 51.18 1x4r s ALA 79 Cb -0.04 0.17 0.74 0.00 0.00 0.00 0.00 23.12 23.99 1x4r s ALA 79 CO 0.04 -0.20 1.17 -0.35 0.00 0.00 0.00 175.76 176.42 1x4r n PRO 80 N 1.14 0.49 0.04 0.00 -0.04 -1.26 -2.58 135.00 132.79 1x4r n PRO 80 Ca -0.21 0.00 -0.16 0.00 -0.04 0.00 0.00 63.50 63.09 1x4r n PRO 80 Cb 0.57 -1.40 -0.14 0.00 -0.04 0.00 0.00 33.50 32.49 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 0.22 0.00 0.54 1.08 -1.95 -3.48 115.11 111.51 1x4r h GLN 81 Ca 0.00 -0.37 0.00 0.00 -1.45 0.00 0.00 58.65 56.83 1x4r h GLN 81 Cb 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 27.48 27.57 1x4r h GLN 81 CO 0.00 1.04 0.00 0.41 -0.95 0.00 0.00 178.83 179.33 1x4r n GLY 82 N 1.71 1.40 2.97 3.46 0.00 -1.06 -5.15 105.19 108.52 1x4r n GLY 82 Ca -0.19 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.64 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 0.75 0.01 1.61 -0.21 -1.26 -5.04 119.66 115.52 1x4r s GLN 83 Ca 0.00 -0.23 0.02 0.00 0.02 0.00 0.00 55.36 55.17 1x4r s GLN 83 Cb 0.00 -0.72 -0.01 0.00 1.00 0.00 0.00 33.01 33.27 1x4r s GLN 83 CO 0.00 0.09 -0.08 0.95 -2.12 0.00 0.00 175.29 174.13 1x4r s THR 84 N 0.20 0.58 0.32 -0.19 -4.23 -1.26 -2.21 115.64 108.85 1x4r s THR 84 Ca -0.03 -0.51 0.04 0.00 -1.18 0.00 0.00 61.69 60.02 1x4r s THR 84 Cb -0.07 -0.53 -0.04 0.00 1.34 0.00 0.00 72.50 73.20 1x4r s THR 84 CO 0.00 0.03 0.16 -0.36 -0.54 0.00 0.00 174.62 173.92 1x4r s PHE 85 N -0.46 1.66 -0.11 3.99 0.08 -0.26 -4.63 117.98 118.24 1x4r s PHE 85 Ca 0.00 -1.38 0.02 0.00 0.12 0.00 0.00 56.93 55.69 1x4r s PHE 85 Cb -0.04 -0.90 0.01 0.00 -0.57 0.00 0.00 43.02 41.51 1x4r s PHE 85 CO 0.00 -0.51 -0.17 0.99 -0.10 0.00 0.00 175.22 175.44 1x4r s THR 86 N -3.52 1.60 -0.10 0.64 2.01 -1.18 0.44 115.64 115.54 1x4r s THR 86 Ca 0.34 -0.71 -0.07 0.00 0.31 0.00 0.00 61.69 61.57 1x4r s THR 86 Cb 0.04 -1.44 -0.04 0.00 0.01 0.00 0.00 72.50 71.07 1x4r s THR 86 CO 0.18 0.46 0.17 0.68 -0.69 0.00 0.00 174.62 175.41 1x4r s VAL 87 N 0.91 5.47 -0.03 3.82 -7.23 0.17 0.20 120.40 123.71 1x4r s VAL 87 Ca -0.08 0.20 0.02 0.00 -1.81 0.00 0.00 61.98 60.32 1x4r s VAL 87 Cb -0.15 -3.44 0.00 0.00 0.56 0.00 0.00 36.38 33.35 1x4r s VAL 87 CO -0.01 0.57 -0.08 0.00 -0.31 0.00 0.00 175.10 175.27 1x4r s GLN 88 N -1.17 0.93 -0.07 4.82 -2.07 -0.70 -4.67 119.66 116.72 1x4r s GLN 88 Ca 0.17 -0.28 -0.21 0.00 -1.82 0.00 0.00 55.36 53.23 1x4r s GLN 88 Cb -0.12 -0.87 -0.04 0.00 -1.09 0.00 0.00 33.01 30.89 1x4r s GLN 88 CO 0.07 0.09 0.59 0.50 -1.32 0.00 0.00 175.29 175.22 1x4r s ARG 89 N 0.25 4.37 0.01 9.60 3.52 -1.26 -3.09 118.95 132.35 1x4r s ARG 89 Ca -0.04 0.68 0.02 0.00 -0.13 0.00 0.00 55.73 56.26 1x4r s ARG 89 Cb -0.09 -3.42 -0.01 0.00 -1.56 0.00 0.00 34.95 29.87 1x4r s ARG 89 CO 0.00 0.16 -0.05 -0.51 -0.81 0.00 0.00 175.30 174.09 1x4r s LEU 90 N 0.54 2.06 -0.20 -0.88 1.02 -1.07 -5.03 118.68 115.12 1x4r s LEU 90 Ca 0.32 -0.18 -0.09 0.00 0.02 0.00 0.00 54.13 54.19 1x4r s LEU 90 Cb -0.17 -0.22 -0.05 0.00 0.02 0.00 0.00 46.19 45.78 1x4r s LEU 90 CO 0.15 -0.00 0.10 0.54 0.02 0.00 0.00 176.35 177.16 1x4r s VAL 91 N -0.38 5.15 -1.03 -1.59 0.11 -1.26 -0.39 120.40 121.01 1x4r s VAL 91 Ca -0.01 0.10 -0.20 0.00 -2.93 0.00 0.00 61.98 58.94 1x4r s VAL 91 Cb -0.04 -3.35 0.09 0.00 -1.53 0.00 0.00 36.38 31.56 1x4r s VAL 91 CO -0.00 0.44 1.35 -0.54 -3.33 0.00 0.00 175.10 173.02 1x4r s LYS 92 N 0.42 3.68 0.18 1.54 -0.14 -1.25 -4.95 119.74 119.21 1x4r s LYS 92 Ca 0.06 -1.58 0.09 0.00 -1.36 0.00 0.00 55.97 53.17 1x4r s LYS 92 Cb -0.12 -5.18 -0.04 0.00 -1.68 0.00 0.00 37.83 30.81 1x4r s LYS 92 CO -0.01 -2.00 -0.18 0.00 -0.76 0.00 0.00 175.35 172.40 1x4r s ALA 93 N 3.70 2.08 -0.28 5.17 0.00 -1.26 -4.85 121.76 126.32 1x4r s ALA 93 Ca 0.41 -1.54 -0.01 0.00 0.00 0.00 0.00 51.96 50.83 1x4r s ALA 93 Cb -0.02 -0.19 0.05 0.00 0.00 0.00 0.00 23.12 22.96 1x4r s ALA 93 CO -0.07 0.23 -0.03 0.45 0.00 0.00 0.00 175.76 176.34 1x4r s SER 94 N -2.77 4.68 0.00 0.00 0.15 -1.26 -4.99 113.70 109.51 1x4r s SER 94 Ca 0.17 -1.21 0.00 0.00 0.70 0.00 0.00 55.95 55.61 1x4r s SER 94 Cb -0.05 -1.67 0.00 0.00 -1.71 0.00 0.00 66.02 62.59 1x4r s SER 94 CO 0.07 -0.22 0.00 0.61 1.20 0.00 0.00 173.24 174.90 1x4r n GLY 95 N 4.60 0.99 3.77 9.45 0.00 -1.26 -5.12 105.19 117.63 1x4r n GLY 95 Ca -0.14 -0.08 -0.34 0.00 0.00 0.00 0.00 46.02 45.46 1x4r n GLY 95 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1x4r s PRO 96 N 0.47 3.16 -0.15 1.61 0.04 -1.26 -5.00 135.00 133.88 1x4r s PRO 96 Ca 0.00 1.53 -0.04 0.00 0.04 0.00 0.00 61.00 62.52 1x4r s PRO 96 Cb 0.00 -1.99 -0.07 0.00 0.04 0.00 0.00 34.50 32.48 1x4r s PRO 96 CO 0.00 -0.99 -0.17 0.43 0.04 0.00 0.00 177.00 176.31 1x4r n SER 97 N -1.70 1.71 -4.63 6.66 7.64 -1.26 -5.00 113.62 117.03 1x4r n SER 97 Ca 0.11 0.09 -0.47 0.00 1.01 0.00 0.00 58.87 59.61 1x4r n SER 97 Cb 0.51 -0.36 -0.04 0.00 -1.01 0.00 0.00 64.21 63.31 1x4r n SER 97 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1x4r n SER 98 N -3.40 2.32 0.00 6.43 2.88 -1.26 -5.31 113.62 115.28 1x4r n SER 98 Ca -0.28 1.12 0.00 0.00 -1.33 0.00 0.00 58.87 58.39 1x4r n SER 98 Cb 0.73 -1.34 0.00 0.00 -0.75 0.00 0.00 64.21 62.85 1x4r n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42