#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 -0.17 0.22 1.61 0.15 -1.26 -5.04 113.70 109.21 1x4r s SER 2 Ca 0.00 0.21 -0.09 0.00 0.70 0.00 0.00 55.95 56.77 1x4r s SER 2 Cb 0.00 0.38 0.32 0.00 -1.71 0.00 0.00 66.02 65.01 1x4r s SER 2 CO 0.00 -0.24 1.29 -0.24 1.20 0.00 0.00 173.24 175.25 1x4r n SER 3 N 2.17 -0.38 0.00 5.45 2.88 -1.26 -4.86 113.62 117.63 1x4r n SER 3 Ca -0.17 1.43 0.00 0.00 -1.33 0.00 0.00 58.87 58.80 1x4r n SER 3 Cb 0.57 -0.40 0.00 0.00 -0.75 0.00 0.00 64.21 63.63 1x4r n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x4r n GLY 4 N -1.48 0.89 3.72 0.46 0.00 -1.26 -5.14 105.19 102.39 1x4r n GLY 4 Ca 0.12 -1.32 -0.35 0.00 0.00 0.00 0.00 46.02 44.46 1x4r n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1x4r s SER 5 N 0.00 5.48 0.15 1.61 0.15 -1.26 -5.10 113.70 114.72 1x4r s SER 5 Ca 0.00 0.21 -0.24 0.00 0.70 0.00 0.00 55.95 56.62 1x4r s SER 5 Cb 0.00 -1.60 0.07 0.00 -1.71 0.00 0.00 66.02 62.78 1x4r s SER 5 CO 0.00 0.38 0.73 -0.94 1.20 0.00 0.00 173.24 174.61 1x4r s SER 6 N -0.92 -0.41 -0.32 5.45 1.04 -1.26 -5.13 113.70 112.13 1x4r s SER 6 Ca 0.14 -0.17 -0.22 0.00 0.48 0.00 0.00 55.95 56.17 1x4r s SER 6 Cb -0.11 0.57 0.00 0.00 0.10 0.00 0.00 66.02 66.57 1x4r s SER 6 CO 0.03 -0.96 0.73 -0.83 0.98 0.00 0.00 173.24 173.18 1x4r s GLY 7 N -2.75 1.72 0.15 7.32 0.00 -1.26 -4.85 107.32 107.65 1x4r s GLY 7 Ca 0.05 -0.58 0.00 0.00 0.00 0.00 0.00 44.72 44.19 1x4r s GLY 7 CO -0.06 1.65 0.00 0.28 0.00 0.00 0.00 173.10 174.96 1x4r n LYS 8 N 6.14 0.00 -1.67 2.90 4.76 -1.26 -5.08 118.16 123.96 1x4r n LYS 8 Ca 0.02 0.00 -0.39 0.00 -2.87 0.00 0.00 58.31 55.07 1x4r n LYS 8 Cb 0.48 -0.31 0.04 0.00 -1.84 0.00 0.00 35.03 33.41 1x4r n LYS 8 CO 0.00 0.00 0.00 -1.13 -1.37 0.00 0.00 177.40 174.90 1x4r n SER 9 N -3.41 1.74 -3.88 4.39 3.41 -1.26 -4.99 113.62 109.63 1x4r n SER 9 Ca 0.00 0.93 -0.30 0.00 -0.26 0.00 0.00 58.87 59.23 1x4r n SER 9 Cb 0.00 -1.47 -0.14 0.00 -0.26 0.00 0.00 64.21 62.34 1x4r n SER 9 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 1x4r s ILE 10 N -1.37 1.88 0.08 -1.33 1.01 -1.26 -5.10 121.20 115.12 1x4r s ILE 10 Ca 0.72 -2.43 0.05 0.00 0.00 0.00 0.00 60.65 58.99 1x4r s ILE 10 Cb -0.44 -2.36 -0.03 0.00 0.01 0.00 0.00 42.46 39.64 1x4r s ILE 10 CO 0.50 -0.73 -0.15 -0.13 0.00 0.00 0.00 174.94 174.44 1x4r s ARG 11 N 0.65 0.88 -0.47 2.79 1.81 -1.26 -5.08 118.95 118.27 1x4r s ARG 11 Ca 0.14 -1.03 -0.44 0.00 -1.72 0.00 0.00 55.73 52.68 1x4r s ARG 11 Cb -0.21 -0.88 -0.19 0.00 -0.45 0.00 0.00 34.95 33.22 1x4r s ARG 11 CO -0.08 0.19 1.60 1.28 -0.68 0.00 0.00 175.30 177.61 1x4r n LEU 12 N 1.10 1.07 -3.72 2.53 4.77 -1.26 -4.89 117.00 116.61 1x4r n LEU 12 Ca -0.20 1.04 -0.07 0.00 -0.03 0.00 0.00 56.01 56.76 1x4r n LEU 12 Cb 0.55 -0.84 -0.02 0.00 -2.33 0.00 0.00 43.42 40.78 1x4r n LEU 12 CO 0.23 -0.78 0.58 0.00 -1.33 0.00 0.00 177.39 176.08 1x4r s ALA 13 N 3.33 -1.51 -1.19 -1.18 0.00 -1.26 -5.07 121.76 114.88 1x4r s ALA 13 Ca 1.02 0.12 -0.22 0.00 0.00 0.00 0.00 51.96 52.88 1x4r s ALA 13 Cb -1.42 0.73 -0.06 0.00 0.00 0.00 0.00 23.12 22.37 1x4r s ALA 13 CO 0.75 -0.96 1.89 0.21 0.00 0.00 0.00 175.76 177.65 1x4r s LYS 14 N -3.56 2.77 -0.22 0.00 2.47 -1.26 -4.61 119.74 115.32 1x4r s LYS 14 Ca 0.09 -1.28 -0.17 0.00 -1.56 0.00 0.00 55.97 53.06 1x4r s LYS 14 Cb -0.03 -5.29 -0.13 0.00 -1.46 0.00 0.00 37.83 30.92 1x4r s LYS 14 CO 0.01 -3.64 -0.12 0.39 0.16 0.00 0.00 175.35 172.15 1x4r n GLU 15 N 8.33 0.55 -0.66 4.03 1.02 -1.26 -4.28 120.64 128.37 1x4r n GLU 15 Ca 0.45 0.41 0.51 0.00 -0.02 0.00 0.00 57.16 58.51 1x4r n GLU 15 Cb 0.47 -1.61 0.81 0.00 -0.02 0.00 0.00 31.44 31.08 1x4r n GLU 15 CO 0.00 0.00 0.00 0.87 1.18 0.00 0.00 177.13 179.18 1x4r h LYS 16 N -1.00 0.00 -1.74 3.49 1.57 -2.05 0.95 116.57 117.79 1x4r h LYS 16 Ca -0.39 -0.00 0.51 0.00 -1.87 0.00 0.00 60.65 58.90 1x4r h LYS 16 Cb 1.27 -0.00 -0.07 0.00 0.08 0.00 0.00 32.23 33.51 1x4r h LYS 16 CO -0.24 0.00 1.25 -1.91 -0.57 0.00 0.00 179.45 177.99 1x4r n GLU 17 N -4.05 -0.00 -0.30 3.15 0.00 -1.26 0.22 120.64 118.39 1x4r n GLU 17 Ca 0.43 0.97 0.13 0.00 0.00 0.00 0.00 57.16 58.69 1x4r n GLU 17 Cb 1.93 -2.22 0.28 0.00 0.00 0.00 0.00 31.44 31.43 1x4r n GLU 17 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.13 177.79 1x4r h SER 18 N 0.00 -0.14 0.31 4.31 4.64 -1.12 0.68 113.55 122.23 1x4r h SER 18 Ca 0.84 0.22 -0.33 0.00 -0.47 0.00 0.00 61.79 62.04 1x4r h SER 18 Cb 3.34 0.32 0.03 0.00 -0.31 0.00 0.00 62.40 65.78 1x4r h SER 18 CO -0.02 -0.21 -1.50 0.06 -0.87 0.00 0.00 176.83 174.29 1x4r h GLN 19 N 0.14 0.47 -0.87 4.77 3.07 -0.50 -3.08 115.11 119.12 1x4r h GLN 19 Ca 0.55 -0.81 0.12 0.00 0.09 0.00 0.00 58.65 58.60 1x4r h GLN 19 Cb 1.13 0.30 -0.13 0.00 0.08 0.00 0.00 27.48 28.86 1x4r h GLN 19 CO -0.72 1.38 -0.46 0.00 0.09 0.00 0.00 178.83 179.13 1x4r h ALA 20 N 0.22 -0.17 -0.19 0.06 0.00 -0.87 0.18 119.26 118.48 1x4r h ALA 20 Ca -0.25 0.19 -0.18 0.00 0.00 0.00 0.00 54.91 54.67 1x4r h ALA 20 Cb 2.13 1.09 -0.00 0.00 0.00 0.00 0.00 17.79 21.01 1x4r h ALA 20 CO 0.25 -0.77 -0.59 -0.44 0.00 0.00 0.00 179.25 177.69 1x4r h ASP 21 N -0.07 0.72 -0.98 0.00 5.19 -1.57 -1.44 116.42 118.27 1x4r h ASP 21 Ca 0.25 -0.41 0.19 0.00 -0.62 0.00 0.00 57.03 56.44 1x4r h ASP 21 Cb 0.54 -0.21 -0.09 0.00 0.18 0.00 0.00 39.33 39.74 1x4r h ASP 21 CO -0.89 1.15 0.61 0.22 -3.12 0.00 0.00 179.24 177.22 1x4r h TYR 22 N 0.48 0.93 0.00 4.55 5.03 -0.65 0.49 116.97 127.80 1x4r h TYR 22 Ca -0.00 0.03 0.00 0.00 2.58 0.00 0.00 58.73 61.34 1x4r h TYR 22 Cb 1.17 -0.28 0.00 0.00 1.55 0.00 0.00 36.73 39.16 1x4r h TYR 22 CO 0.06 0.23 -0.33 0.82 -1.32 0.00 0.00 178.16 177.62 1x4r h ILE 23 N 0.69 0.00 -0.74 1.81 2.04 -0.88 -3.39 117.51 117.03 1x4r h ILE 23 Ca 0.54 -0.86 0.17 0.00 1.00 0.00 0.00 64.86 65.71 1x4r h ILE 23 Cb 0.94 0.00 -0.12 0.00 -0.74 0.00 0.00 36.82 36.90 1x4r h ILE 23 CO -0.31 0.00 0.08 0.28 0.00 0.00 0.00 178.15 178.20 1x4r h SER 24 N -0.86 -0.19 -1.21 1.72 0.02 -1.21 0.39 113.55 112.21 1x4r h SER 24 Ca 0.00 0.18 0.38 0.00 -0.84 0.00 0.00 61.79 61.51 1x4r h SER 24 Cb 0.33 0.28 -0.08 0.00 0.14 0.00 0.00 62.40 63.07 1x4r h SER 24 CO 0.00 -0.13 0.83 1.07 -1.14 0.00 0.00 176.83 177.46 1x4r n THR 25 N -5.27 -0.11 -3.75 -2.27 5.66 0.17 -3.03 114.28 105.68 1x4r n THR 25 Ca 0.14 1.24 -0.29 0.00 -3.05 0.00 0.00 64.05 62.08 1x4r n THR 25 Cb 0.48 -2.04 -0.15 0.00 -1.55 0.00 0.00 70.33 67.06 1x4r n THR 25 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 1x4r s TYR 26 N -4.63 1.62 0.10 1.09 1.13 0.13 -5.11 117.35 111.68 1x4r s TYR 26 Ca -0.05 -1.55 -0.18 0.00 -1.41 0.00 0.00 57.07 53.89 1x4r s TYR 26 Cb 0.22 -1.55 0.04 0.00 -1.10 0.00 0.00 41.96 39.56 1x4r s TYR 26 CO 0.63 -0.81 0.43 0.54 -2.51 0.00 0.00 175.55 173.82 1x4r s VAL 27 N 1.65 0.06 -0.02 -3.49 0.11 -1.17 -4.15 120.40 113.39 1x4r s VAL 27 Ca 0.06 -0.48 0.01 0.00 -2.93 0.00 0.00 61.98 58.64 1x4r s VAL 27 Cb -0.17 -1.08 0.01 0.00 -1.53 0.00 0.00 36.38 33.61 1x4r s VAL 27 CO -0.20 -0.27 -0.03 -0.70 -3.33 0.00 0.00 175.10 170.58 1x4r s GLU 28 N -3.32 0.42 -0.09 1.54 2.56 -0.84 -4.93 118.70 114.04 1x4r s GLU 28 Ca -0.00 -0.06 0.03 0.00 0.00 0.00 0.00 54.97 54.94 1x4r s GLU 28 Cb 0.01 -0.49 0.01 0.00 2.00 0.00 0.00 34.13 35.66 1x4r s GLU 28 CO -0.09 -0.02 -0.19 -1.58 -0.56 0.00 0.00 175.26 172.83 1x4r s TRP 29 N 0.50 2.12 0.10 5.30 0.52 -1.26 -2.06 118.94 124.15 1x4r s TRP 29 Ca -0.05 -0.89 0.06 0.00 0.02 0.00 0.00 56.10 55.25 1x4r s TRP 29 Cb -0.09 -1.46 -0.03 0.00 -1.15 0.00 0.00 33.47 30.74 1x4r s TRP 29 CO -0.01 -0.40 -0.16 -0.65 0.02 0.00 0.00 176.95 175.75 1x4r s GLN 30 N 0.58 1.00 -0.01 4.98 -0.21 -1.15 -2.55 119.66 122.30 1x4r s GLN 30 Ca -0.15 -1.13 0.08 0.00 0.02 0.00 0.00 55.36 54.18 1x4r s GLN 30 Cb -0.17 -1.05 -0.02 0.00 1.00 0.00 0.00 33.01 32.77 1x4r s GLN 30 CO 0.05 0.23 -0.25 1.52 -2.12 0.00 0.00 175.29 174.72 1x4r s TYR 31 N -1.54 2.36 -0.46 0.91 1.13 -0.40 -1.38 117.35 117.97 1x4r s TYR 31 Ca 0.05 -0.41 -0.18 0.00 -1.41 0.00 0.00 57.07 55.12 1x4r s TYR 31 Cb -0.08 -1.49 0.04 0.00 -1.10 0.00 0.00 41.96 39.33 1x4r s TYR 31 CO 0.03 0.01 0.52 0.42 -2.51 0.00 0.00 175.55 174.02 1x4r s ILE 32 N -0.65 5.00 0.88 -3.49 1.09 0.12 -2.22 121.20 121.93 1x4r s ILE 32 Ca 0.10 -0.44 -0.12 0.00 -1.10 0.00 0.00 60.65 59.10 1x4r s ILE 32 Cb -0.10 -4.16 0.12 0.00 -1.06 0.00 0.00 42.46 37.26 1x4r s ILE 32 CO -0.00 -0.59 1.11 -0.62 -0.10 0.00 0.00 174.94 174.73 1x4r s ASP 33 N 2.23 3.78 0.00 3.58 -1.08 0.74 -2.84 116.67 123.08 1x4r s ASP 33 Ca 0.13 1.17 0.00 0.00 -0.52 0.00 0.00 52.55 53.33 1x4r s ASP 33 Cb -0.18 -1.83 0.00 0.00 -1.46 0.00 0.00 42.92 39.45 1x4r s ASP 33 CO 0.13 -2.40 0.46 0.29 0.52 0.00 0.00 175.17 174.17 1x4r n LYS 34 N -3.70 0.00 -0.12 4.34 4.76 -1.26 -2.47 118.16 119.72 1x4r n LYS 34 Ca 0.07 0.46 0.07 0.00 -2.87 0.00 0.00 58.31 56.04 1x4r n LYS 34 Cb 0.57 -0.71 0.10 0.00 -1.84 0.00 0.00 35.03 33.16 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 -2.32 1.91 -4.16 4.39 5.15 -1.26 -5.04 115.26 113.93 1x4r n ASN 35 Ca 0.00 -2.74 -0.16 0.00 -0.60 0.00 0.00 54.58 51.08 1x4r n ASN 35 Cb 0.00 -0.33 -0.11 0.00 -0.53 0.00 0.00 39.78 38.81 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 -2.15 0.97 -0.37 -1.44 1.09 -1.03 -5.12 121.20 113.15 1x4r s ILE 36 Ca 0.22 -1.40 0.04 0.00 -1.10 0.00 0.00 60.65 58.41 1x4r s ILE 36 Cb 0.20 -1.11 0.11 0.00 -1.06 0.00 0.00 42.46 40.59 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 -1.72 2.24 0.48 2.92 2.01 -1.26 0.26 115.64 120.56 1x4r s THR 37 Ca -0.00 -2.48 0.05 0.00 0.31 0.00 0.00 61.69 59.57 1x4r s THR 37 Cb -0.07 -2.64 -0.01 0.00 0.01 0.00 0.00 72.50 69.79 1x4r s THR 37 CO 0.01 -0.65 0.22 -1.10 -0.69 0.00 0.00 174.62 172.42 1x4r s GLN 38 N 0.71 2.24 0.32 4.92 -1.52 -0.94 -4.97 119.66 120.42 1x4r s GLN 38 Ca 0.12 -2.01 0.10 0.00 -1.95 0.00 0.00 55.36 51.62 1x4r s GLN 38 Cb -0.20 -1.94 -0.06 0.00 -0.22 0.00 0.00 33.01 30.59 1x4r s GLN 38 CO -0.07 -0.34 -0.06 0.00 -0.25 0.00 0.00 175.29 174.56 1x4r s PHE 40 N -2.53 2.60 1.24 0.00 0.40 -1.06 -4.83 117.98 113.80 1x4r s PHE 40 Ca 0.33 0.77 -0.20 0.00 -0.60 0.00 0.00 56.93 57.23 1x4r s PHE 40 Cb -0.01 -3.48 0.30 0.00 0.51 0.00 0.00 43.02 40.34 1x4r s PHE 40 CO 0.18 -2.17 1.09 -0.51 0.70 0.00 0.00 175.22 174.51 1x4r s ASP 41 N -4.31 0.61 0.32 1.36 1.11 -1.26 -4.70 116.67 109.79 1x4r s ASP 41 Ca 0.64 0.64 0.15 0.00 0.18 0.00 0.00 52.55 54.16 1x4r s ASP 41 Cb -0.12 -0.88 0.45 0.00 1.07 0.00 0.00 42.92 43.43 1x4r s ASP 41 CO 0.52 -4.32 1.63 0.07 1.18 0.00 0.00 175.17 174.25 1x4r h LYS 42 N -2.71 0.00 0.01 8.23 2.10 -2.00 -1.28 116.57 120.92 1x4r h LYS 42 Ca -0.44 0.00 -0.33 0.00 -2.00 0.00 0.00 60.65 57.88 1x4r h LYS 42 Cb 1.30 0.00 -0.06 0.00 -0.90 0.00 0.00 32.23 32.57 1x4r h LYS 42 CO 0.32 0.51 -1.98 -1.33 -2.00 0.00 0.00 179.45 174.97 1x4r n MET 43 N -3.55 0.66 0.06 0.07 2.81 -1.26 -4.27 117.12 111.63 1x4r n MET 43 Ca -0.00 0.19 -0.13 0.00 -1.81 0.00 0.00 57.70 55.94 1x4r n MET 43 Cb 0.60 -1.69 -0.04 0.00 -0.71 0.00 0.00 33.22 31.38 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 0.01 1.38 -0.97 2.03 2.02 -1.91 -3.25 112.91 112.22 1x4r h THR 44 Ca -0.39 -2.37 0.32 0.00 0.77 0.00 0.00 66.41 64.73 1x4r h THR 44 Cb 2.09 2.35 -0.16 0.00 -1.74 0.00 0.00 68.15 70.69 1x4r h THR 44 CO 0.06 0.71 0.44 -0.55 0.37 0.00 0.00 175.52 176.55 1x4r h ASN 45 N 0.26 0.27 0.26 4.18 -1.07 -1.41 0.65 115.58 118.71 1x4r h ASN 45 Ca -0.07 0.22 -0.23 0.00 0.07 0.00 0.00 56.30 56.28 1x4r h ASN 45 Cb 1.54 0.23 0.01 0.00 -2.07 0.00 0.00 38.32 38.02 1x4r h ASN 45 CO 0.16 -0.22 -0.95 0.00 0.07 0.00 0.00 177.43 176.48 1x4r h MET 46 N 0.20 0.48 -0.07 4.14 -0.00 -1.78 -3.04 114.93 114.85 1x4r h MET 46 Ca 0.70 -0.51 0.02 0.00 -0.00 0.00 0.00 59.70 59.92 1x4r h MET 46 Cb 1.62 0.14 -0.00 0.00 -0.00 0.00 0.00 31.60 33.36 1x4r h MET 46 CO -0.68 1.15 0.47 0.87 -0.00 0.00 0.00 176.91 178.72 1x4r h LYS 47 N 0.27 0.00 0.00 -0.10 1.57 0.27 0.19 116.57 118.78 1x4r h LYS 47 Ca -0.09 0.00 -0.23 0.00 -1.87 0.00 0.00 60.65 58.47 1x4r h LYS 47 Cb 1.59 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 33.87 1x4r h LYS 47 CO 0.17 0.00 -1.54 1.28 -0.57 0.00 0.00 179.45 178.79 1x4r n LEU 48 N -2.94 1.91 -0.32 2.94 4.77 -1.06 -3.97 117.00 118.33 1x4r n LEU 48 Ca 0.00 0.41 0.10 0.00 -0.03 0.00 0.00 56.01 56.48 1x4r n LEU 48 Cb 0.53 -0.85 0.31 0.00 -2.33 0.00 0.00 43.42 41.08 1x4r n LEU 48 CO 0.13 0.14 1.23 1.05 -1.33 0.00 0.00 177.39 178.60 1x4r h GLU 49 N -1.00 0.82 -0.25 3.23 -0.00 -1.25 -0.72 114.58 115.41 1x4r h GLU 49 Ca -0.34 -0.05 -0.00 0.00 -0.00 0.00 0.00 59.36 58.97 1x4r h GLU 49 Cb 1.22 -0.19 -0.01 0.00 -0.00 0.00 0.00 28.75 29.77 1x4r h GLU 49 CO -0.21 0.54 0.15 -0.39 -0.00 0.00 0.00 179.01 179.11 1x4r h VAL 50 N 0.85 1.09 -0.39 -1.06 -1.51 -0.86 0.37 116.25 114.74 1x4r h VAL 50 Ca 0.48 -0.22 -0.07 0.00 -1.23 0.00 0.00 66.70 65.67 1x4r h VAL 50 Cb 0.62 0.78 -0.02 0.00 -2.13 0.00 0.00 31.29 30.54 1x4r h VAL 50 CO -0.25 0.09 -0.04 0.00 -1.23 0.00 0.00 177.57 176.14 1x4r h ALA 51 N 1.06 1.20 -0.31 5.19 0.00 -1.42 0.33 119.26 125.31 1x4r h ALA 51 Ca 0.09 -0.25 -0.15 0.00 0.00 0.00 0.00 54.91 54.60 1x4r h ALA 51 Cb 0.01 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 1x4r h ALA 51 CO -0.02 0.52 -0.41 2.35 0.00 0.00 0.00 179.25 181.70 1x4r h TRP 52 N 0.60 0.92 0.04 0.00 7.01 -0.80 0.21 115.95 123.93 1x4r h TRP 52 Ca 0.12 -0.28 -0.23 0.00 2.11 0.00 0.00 58.89 60.61 1x4r h TRP 52 Cb 0.44 -0.19 -0.02 0.00 -2.10 0.00 0.00 29.16 27.29 1x4r h TRP 52 CO 0.02 1.04 -1.06 0.87 -2.79 0.00 0.00 178.44 176.52 1x4r h LYS 53 N 0.63 0.08 -0.26 2.65 1.79 -0.66 -3.17 116.57 117.63 1x4r h LYS 53 Ca 0.05 -0.14 0.00 0.00 -2.18 0.00 0.00 60.65 58.38 1x4r h LYS 53 Cb 0.96 0.05 0.00 0.00 -1.58 0.00 0.00 32.23 31.66 1x4r h LYS 53 CO 0.09 1.06 0.00 0.00 -1.08 0.00 0.00 179.45 179.52 1x4r n ALA 54 N -2.41 2.45 -3.60 3.86 0.00 0.11 -4.84 120.51 116.09 1x4r n ALA 54 Ca -0.02 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.15 1x4r n ALA 54 Cb 0.96 -1.00 0.03 0.00 0.00 0.00 0.00 19.45 19.44 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 -0.36 -5.28 -2.28 0.00 5.02 -1.16 -4.95 118.16 109.15 1x4r n LYS 55 Ca 0.00 0.66 -0.30 0.00 -2.02 0.00 0.00 58.31 56.64 1x4r n LYS 55 Cb 0.06 -5.53 -0.01 0.00 -0.02 0.00 0.00 35.03 29.54 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 -6.30 3.68 -0.01 1.97 -0.14 0.74 -5.01 119.74 114.67 1x4r s LYS 56 Ca 0.54 0.63 -0.06 0.00 -1.36 0.00 0.00 55.97 55.72 1x4r s LYS 56 Cb -0.26 -2.20 -0.29 0.00 -1.68 0.00 0.00 37.83 33.40 1x4r s LYS 56 CO 0.66 -0.36 0.80 -0.22 -0.76 0.00 0.00 175.35 175.48 1x4r h LYS 57 N 0.27 0.30 -2.01 1.68 1.63 -1.93 -3.43 116.57 113.08 1x4r h LYS 57 Ca -0.46 -0.52 0.01 0.00 -0.85 0.00 0.00 60.65 58.84 1x4r h LYS 57 Cb 1.19 0.19 -0.19 0.00 -0.60 0.00 0.00 32.23 32.82 1x4r h LYS 57 CO 0.62 1.18 0.35 0.16 -3.45 0.00 0.00 179.45 178.31 1x4r s ASP 58 N -7.09 -0.52 -0.07 4.20 1.47 -1.26 -2.24 116.67 111.17 1x4r s ASP 58 Ca -0.11 0.44 0.01 0.00 1.18 0.00 0.00 52.55 54.07 1x4r s ASP 58 Cb 0.06 0.45 0.02 0.00 -0.34 0.00 0.00 42.92 43.11 1x4r s ASP 58 CO 0.86 -0.57 -0.07 0.28 0.68 0.00 0.00 175.17 176.35 1x4r s THR 59 N -1.72 0.79 0.14 2.11 -1.32 0.95 -4.95 115.64 111.64 1x4r s THR 59 Ca -0.04 -0.24 -0.28 0.00 -1.21 0.00 0.00 61.69 59.92 1x4r s THR 59 Cb -0.00 -0.79 -0.07 0.00 -1.51 0.00 0.00 72.50 70.13 1x4r s THR 59 CO 0.02 0.29 0.87 -0.69 -2.21 0.00 0.00 174.62 172.90 1x4r s VAL 60 N 1.09 4.43 0.03 5.08 1.01 -1.26 -1.63 120.40 129.15 1x4r s VAL 60 Ca -0.08 1.89 -0.03 0.00 0.00 0.00 0.00 61.98 63.76 1x4r s VAL 60 Cb -0.14 -4.23 -0.02 0.00 0.00 0.00 0.00 36.38 31.99 1x4r s VAL 60 CO -0.01 0.42 0.04 0.68 0.00 0.00 0.00 175.10 176.23 1x4r s VAL 61 N -0.53 0.14 -0.54 2.92 -7.23 -0.25 -4.93 120.40 109.97 1x4r s VAL 61 Ca 0.41 -1.13 -0.26 0.00 -1.81 0.00 0.00 61.98 59.19 1x4r s VAL 61 Cb -0.23 -0.78 0.03 0.00 0.56 0.00 0.00 36.38 35.96 1x4r s VAL 61 CO 0.28 -0.62 1.04 -1.10 -0.31 0.00 0.00 175.10 174.38 1x4r s GLN 62 N -2.40 3.46 -0.18 4.82 1.11 -1.26 0.12 119.66 125.32 1x4r s GLN 62 Ca -0.07 0.05 0.01 0.00 0.01 0.00 0.00 55.36 55.36 1x4r s GLN 62 Cb -0.03 -4.01 0.02 0.00 -1.01 0.00 0.00 33.01 27.99 1x4r s GLN 62 CO -0.04 -1.50 -0.19 0.42 0.01 0.00 0.00 175.29 173.99 1x4r s ILE 63 N 4.29 2.13 -1.18 1.08 1.01 0.33 -4.67 121.20 124.20 1x4r s ILE 63 Ca 0.37 -0.93 -0.05 0.00 0.00 0.00 0.00 60.65 60.04 1x4r s ILE 63 Cb -0.10 -1.90 0.01 0.00 0.01 0.00 0.00 42.46 40.48 1x4r s ILE 63 CO 0.24 0.52 0.65 1.41 0.00 0.00 0.00 174.94 177.76 1x4r n HIS 64 N 4.63 -1.83 -1.83 3.97 8.25 -1.26 -1.88 115.22 125.26 1x4r n HIS 64 Ca -0.21 0.56 -0.13 0.00 -0.26 0.00 0.00 57.72 57.68 1x4r n HIS 64 Cb 0.50 -3.94 -0.03 0.00 1.12 0.00 0.00 29.99 27.64 1x4r n HIS 64 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 1x4r n ASN 65 N -1.79 -4.36 -3.71 0.41 2.85 -1.26 -4.99 115.26 102.40 1x4r n ASN 65 Ca -0.05 0.15 -0.13 0.00 -0.11 0.00 0.00 54.58 54.44 1x4r n ASN 65 Cb 0.58 -3.30 -0.13 0.00 1.24 0.00 0.00 39.78 38.17 1x4r n ASN 65 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1x4r s GLN 66 N -3.92 0.17 0.25 1.20 -2.07 -0.79 -5.13 119.66 109.37 1x4r s GLN 66 Ca 0.00 0.56 -0.31 0.00 -1.82 0.00 0.00 55.36 53.80 1x4r s GLN 66 Cb 0.00 -0.12 -0.11 0.00 -1.09 0.00 0.00 33.01 31.69 1x4r s GLN 66 CO 0.00 -0.20 1.59 0.16 -1.32 0.00 0.00 175.29 175.53 1x4r s ASP 67 N 1.55 6.44 0.08 12.60 -4.77 -1.26 -0.51 116.67 130.80 1x4r s ASP 67 Ca -0.07 2.85 0.06 0.00 -3.30 0.00 0.00 52.55 52.09 1x4r s ASP 67 Cb -0.11 -2.62 -0.03 0.00 -1.09 0.00 0.00 42.92 39.07 1x4r s ASP 67 CO -0.08 -0.88 -0.16 -0.36 0.70 0.00 0.00 175.17 174.39 1x4r s PHE 68 N 0.39 1.36 -0.48 2.11 0.40 0.12 -4.83 117.98 117.04 1x4r s PHE 68 Ca 0.66 -0.45 -0.17 0.00 -0.60 0.00 0.00 56.93 56.37 1x4r s PHE 68 Cb -0.47 -0.76 0.06 0.00 0.51 0.00 0.00 43.02 42.37 1x4r s PHE 68 CO 0.42 0.09 0.47 0.99 0.70 0.00 0.00 175.22 177.89 1x4r s THR 69 N -1.27 5.12 -0.41 0.64 2.01 0.80 -1.09 115.64 121.44 1x4r s THR 69 Ca 0.00 -0.85 -0.19 0.00 0.31 0.00 0.00 61.69 60.96 1x4r s THR 69 Cb -0.10 -4.17 0.02 0.00 0.01 0.00 0.00 72.50 68.26 1x4r s THR 69 CO 0.03 -0.64 0.56 -0.69 -0.69 0.00 0.00 174.62 173.19 1x4r s VAL 70 N 1.97 4.93 -0.29 3.82 1.01 -0.65 -1.06 120.40 130.14 1x4r s VAL 70 Ca 0.08 0.07 -0.20 0.00 0.00 0.00 0.00 61.98 61.92 1x4r s VAL 70 Cb -0.22 -4.11 -0.01 0.00 0.00 0.00 0.00 36.38 32.04 1x4r s VAL 70 CO 0.09 -0.46 0.63 -0.62 0.00 0.00 0.00 175.10 174.73 1x4r s ASP 71 N 1.89 6.52 0.06 3.32 -1.08 -0.24 -0.03 116.67 127.10 1x4r s ASP 71 Ca 0.19 0.51 -0.17 0.00 -0.52 0.00 0.00 52.55 52.57 1x4r s ASP 71 Cb -0.15 -2.33 -0.16 0.00 -1.46 0.00 0.00 42.92 38.82 1x4r s ASP 71 CO 0.16 -0.44 1.27 -0.07 0.52 0.00 0.00 175.17 176.61 1x4r h LEU 72 N 9.08 0.67 -0.99 -1.34 3.38 -1.74 1.43 115.31 125.80 1x4r h LEU 72 Ca -0.27 -0.61 0.34 0.00 0.09 0.00 0.00 57.88 57.43 1x4r h LEU 72 Cb 1.12 -0.20 -0.18 0.00 0.09 0.00 0.00 40.66 41.49 1x4r h LEU 72 CO 0.79 1.16 0.27 0.28 0.09 0.00 0.00 178.44 181.04 1x4r h SER 73 N 0.21 -0.09 0.00 -0.43 0.02 -1.84 -1.05 113.55 110.37 1x4r h SER 73 Ca -0.02 0.27 0.00 0.00 -0.84 0.00 0.00 61.79 61.20 1x4r h SER 73 Cb 1.11 0.38 0.00 0.00 0.14 0.00 0.00 62.40 64.03 1x4r h SER 73 CO 0.10 -0.39 -1.38 1.07 -1.14 0.00 0.00 176.83 175.09 1x4r n THR 74 N -5.37 0.00 -2.42 -2.27 5.66 -1.22 -5.04 114.28 103.61 1x4r n THR 74 Ca 0.30 -0.22 -0.07 0.00 -3.05 0.00 0.00 64.05 61.02 1x4r n THR 74 Cb 1.01 0.32 0.03 0.00 -1.55 0.00 0.00 70.33 70.14 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 -1.80 -2.98 -3.78 1.09 4.13 0.48 -4.92 115.26 107.47 1x4r n ASN 75 Ca -0.02 -0.28 -0.13 0.00 1.68 0.00 0.00 54.58 55.84 1x4r n ASN 75 Cb 0.24 -2.46 -0.12 0.00 -1.54 0.00 0.00 39.78 35.89 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 -3.16 -0.01 0.16 3.41 2.01 -0.43 -0.78 115.64 116.85 1x4r s THR 76 Ca 0.10 0.04 -0.09 0.00 0.31 0.00 0.00 61.69 62.05 1x4r s THR 76 Cb -0.01 -0.31 -0.06 0.00 0.01 0.00 0.00 72.50 72.13 1x4r s THR 76 CO 0.31 0.02 0.46 0.00 -0.69 0.00 0.00 174.62 174.72 1x4r s ALA 77 N 0.43 3.67 -0.08 7.40 0.00 0.20 -1.08 121.76 132.30 1x4r s ALA 77 Ca -0.03 -0.37 -0.16 0.00 0.00 0.00 0.00 51.96 51.41 1x4r s ALA 77 Cb -0.04 -2.31 0.03 0.00 0.00 0.00 0.00 23.12 20.80 1x4r s ALA 77 CO -0.02 0.56 0.38 0.99 0.00 0.00 0.00 175.76 177.68 1x4r s THR 78 N -1.63 0.03 0.06 0.00 2.01 -0.23 -1.09 115.64 114.78 1x4r s THR 78 Ca 0.41 -0.22 0.01 0.00 0.31 0.00 0.00 61.69 62.20 1x4r s THR 78 Cb -0.13 -0.63 -0.03 0.00 0.01 0.00 0.00 72.50 71.72 1x4r s THR 78 CO 0.21 -0.12 -0.06 0.00 -0.69 0.00 0.00 174.62 173.96 1x4r s ALA 79 N -0.64 0.62 -2.00 7.40 0.00 -0.99 -0.14 121.76 126.00 1x4r s ALA 79 Ca -0.07 -1.02 0.13 0.00 0.00 0.00 0.00 51.96 50.99 1x4r s ALA 79 Cb -0.04 0.15 0.76 0.00 0.00 0.00 0.00 23.12 23.99 1x4r s ALA 79 CO 0.03 -0.19 1.18 -0.35 0.00 0.00 0.00 175.76 176.43 1x4r n PRO 80 N 0.70 0.49 0.04 0.00 -0.04 -1.26 -2.66 135.00 132.27 1x4r n PRO 80 Ca -0.18 0.00 -0.21 0.00 -0.04 0.00 0.00 63.50 63.07 1x4r n PRO 80 Cb 0.58 -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 0.31 0.00 0.54 4.20 -1.95 -3.48 115.11 114.72 1x4r h GLN 81 Ca 0.00 -0.53 0.00 0.00 0.06 0.00 0.00 58.65 58.18 1x4r h GLN 81 Cb 0.00 0.20 0.00 0.00 0.30 0.00 0.00 27.48 27.98 1x4r h GLN 81 CO 0.00 1.22 0.00 0.41 -0.67 0.00 0.00 178.83 179.79 1x4r n GLY 82 N 1.89 1.08 2.93 3.46 0.00 -1.09 -5.15 105.19 108.32 1x4r n GLY 82 Ca -0.27 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.55 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 0.88 0.02 1.61 1.11 -1.26 -5.03 119.66 116.99 1x4r s GLN 83 Ca 0.00 -0.18 0.03 0.00 0.01 0.00 0.00 55.36 55.22 1x4r s GLN 83 Cb 0.00 -0.85 -0.02 0.00 -1.01 0.00 0.00 33.01 31.14 1x4r s GLN 83 CO 0.00 -0.01 -0.11 0.95 0.01 0.00 0.00 175.29 176.14 1x4r s THR 84 N 0.62 0.83 0.31 -0.19 -4.23 -1.26 -2.36 115.64 109.36 1x4r s THR 84 Ca -0.09 -0.77 0.04 0.00 -1.18 0.00 0.00 61.69 59.69 1x4r s THR 84 Cb -0.12 -0.76 -0.04 0.00 1.34 0.00 0.00 72.50 72.92 1x4r s THR 84 CO 0.01 -0.00 0.17 -0.36 -0.54 0.00 0.00 174.62 173.89 1x4r s PHE 85 N -0.70 1.62 -0.15 3.99 0.08 -0.25 -4.59 117.98 117.97 1x4r s PHE 85 Ca -0.00 -1.39 0.02 0.00 0.12 0.00 0.00 56.93 55.67 1x4r s PHE 85 Cb -0.06 -0.86 0.01 0.00 -0.57 0.00 0.00 43.02 41.54 1x4r s PHE 85 CO 0.00 -0.54 -0.21 0.99 -0.10 0.00 0.00 175.22 175.36 1x4r s THR 86 N -3.57 2.05 -0.10 0.64 2.01 -1.13 0.61 115.64 116.15 1x4r s THR 86 Ca 0.35 -0.96 -0.11 0.00 0.31 0.00 0.00 61.69 61.29 1x4r s THR 86 Cb 0.05 -1.83 -0.05 0.00 0.01 0.00 0.00 72.50 70.68 1x4r s THR 86 CO 0.18 0.55 0.25 0.68 -0.69 0.00 0.00 174.62 175.58 1x4r s VAL 87 N 0.98 5.32 -0.00 3.82 -7.23 0.04 0.13 120.40 123.47 1x4r s VAL 87 Ca -0.03 0.45 0.05 0.00 -1.81 0.00 0.00 61.98 60.65 1x4r s VAL 87 Cb -0.15 -3.54 -0.01 0.00 0.56 0.00 0.00 36.38 33.24 1x4r s VAL 87 CO -0.06 0.56 -0.17 0.00 -0.31 0.00 0.00 175.10 175.12 1x4r s GLN 88 N -0.71 1.34 -0.19 4.82 -2.07 -0.48 -4.67 119.66 117.70 1x4r s GLN 88 Ca 0.17 -0.65 -0.10 0.00 -1.82 0.00 0.00 55.36 52.97 1x4r s GLN 88 Cb -0.14 -1.31 -0.05 0.00 -1.09 0.00 0.00 33.01 30.42 1x4r s GLN 88 CO 0.06 0.36 0.13 0.50 -1.32 0.00 0.00 175.29 175.02 1x4r s ARG 89 N -0.53 4.12 -0.02 9.60 3.52 -1.26 -2.95 118.95 131.44 1x4r s ARG 89 Ca 0.06 -0.21 0.03 0.00 -0.13 0.00 0.00 55.73 55.48 1x4r s ARG 89 Cb -0.07 -3.40 -0.00 0.00 -1.56 0.00 0.00 34.95 29.92 1x4r s ARG 89 CO -0.00 0.34 -0.09 -0.51 -0.81 0.00 0.00 175.30 174.23 1x4r s LEU 90 N 0.23 1.91 -0.25 -0.88 1.02 -0.88 -5.06 118.68 114.79 1x4r s LEU 90 Ca 0.09 -0.18 -0.12 0.00 0.02 0.00 0.00 54.13 53.94 1x4r s LEU 90 Cb -0.11 -0.52 -0.05 0.00 0.02 0.00 0.00 46.19 45.54 1x4r s LEU 90 CO -0.01 0.09 0.23 -0.69 0.02 0.00 0.00 176.35 175.99 1x4r s VAL 91 N -0.03 5.30 -1.21 -1.59 1.01 -1.26 -1.98 120.40 120.63 1x4r s VAL 91 Ca 0.01 0.31 -0.19 0.00 0.00 0.00 0.00 61.98 62.11 1x4r s VAL 91 Cb -0.06 -3.57 0.08 0.00 0.00 0.00 0.00 36.38 32.83 1x4r s VAL 91 CO -0.00 0.28 1.62 -0.54 0.00 0.00 0.00 175.10 176.46 1x4r s LYS 92 N 1.39 3.89 0.41 2.72 -0.14 -1.26 -4.98 119.74 121.77 1x4r s LYS 92 Ca 0.10 -1.85 -0.27 0.00 -1.36 0.00 0.00 55.97 52.60 1x4r s LYS 92 Cb -0.15 -5.43 -0.09 0.00 -1.68 0.00 0.00 37.83 30.49 1x4r s LYS 92 CO 0.07 -2.18 1.41 0.00 -0.76 0.00 0.00 175.35 173.89 1x4r s ALA 93 N 4.07 3.37 -0.29 5.17 0.00 -1.26 -4.93 121.76 127.89 1x4r s ALA 93 Ca 0.50 1.44 -0.02 0.00 0.00 0.00 0.00 51.96 53.87 1x4r s ALA 93 Cb 0.02 -3.57 0.04 0.00 0.00 0.00 0.00 23.12 19.62 1x4r s ALA 93 CO 0.02 -1.03 -0.00 0.45 0.00 0.00 0.00 175.76 175.21 1x4r s SER 94 N -0.44 4.84 0.00 0.00 0.15 -1.26 -4.98 113.70 112.01 1x4r s SER 94 Ca 0.56 -1.19 0.00 0.00 0.70 0.00 0.00 55.95 56.03 1x4r s SER 94 Cb -0.43 -1.72 0.00 0.00 -1.71 0.00 0.00 66.02 62.16 1x4r s SER 94 CO 0.57 -0.24 0.00 0.61 1.20 0.00 0.00 173.24 175.37 1x4r n GLY 95 N 4.65 2.09 3.77 9.45 0.00 -1.26 -5.07 105.19 118.82 1x4r n GLY 95 Ca -0.14 -1.39 -0.33 0.00 0.00 0.00 0.00 46.02 44.16 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 -5.14 2.93 -0.22 1.61 0.04 -1.26 -5.06 135.00 127.90 1x4r s PRO 96 Ca 0.00 1.44 -0.03 0.00 0.04 0.00 0.00 61.00 62.45 1x4r s PRO 96 Cb 0.00 -1.96 0.10 0.00 0.04 0.00 0.00 34.50 32.68 1x4r s PRO 96 CO 0.00 -1.16 0.23 -1.12 0.04 0.00 0.00 177.00 174.99 1x4r s SER 97 N -2.39 1.49 0.19 6.66 0.01 -1.26 -5.14 113.70 113.26 1x4r s SER 97 Ca 0.68 -0.34 -0.23 0.00 1.31 0.00 0.00 55.95 57.38 1x4r s SER 97 Cb -0.21 0.38 0.05 0.00 0.21 0.00 0.00 66.02 66.45 1x4r s SER 97 CO 0.38 -0.34 0.70 -0.55 0.41 0.00 0.00 173.24 173.84 1x4r s SER 98 N 2.33 -0.41 0.00 2.44 0.15 -1.26 -5.30 113.70 111.65 1x4r s SER 98 Ca 0.07 -0.25 0.00 0.00 0.70 0.00 0.00 55.95 56.47 1x4r s SER 98 Cb -0.15 0.62 0.00 0.00 -1.71 0.00 0.00 66.02 64.77 1x4r s SER 98 CO -0.16 -1.07 0.00 0.61 1.20 0.00 0.00 173.24 173.82