#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x4r h SER 2 N 0.00 0.29 -3.35 1.61 4.64 -2.12 -3.45 113.55 111.16 1x4r h SER 2 Ca 0.00 -0.78 -0.55 0.00 -0.47 0.00 0.00 61.79 59.98 1x4r h SER 2 Cb 0.00 -0.09 -0.03 0.00 -0.31 0.00 0.00 62.40 61.97 1x4r h SER 2 CO 0.00 1.04 -0.15 -0.55 -0.87 0.00 0.00 176.83 176.30 1x4r s SER 3 N -6.42 6.64 0.01 4.97 0.15 -1.26 -5.03 113.70 112.75 1x4r s SER 3 Ca -0.15 0.89 -0.01 0.00 0.70 0.00 0.00 55.95 57.37 1x4r s SER 3 Cb 0.01 -2.21 -0.00 0.00 -1.71 0.00 0.00 66.02 62.11 1x4r s SER 3 CO 0.76 -0.01 -0.02 0.61 1.20 0.00 0.00 173.24 175.78 1x4r n GLY 4 N 0.13 -0.08 3.51 9.45 0.00 -1.26 -5.05 105.19 111.89 1x4r n GLY 4 Ca -0.02 -0.02 -0.34 0.00 0.00 0.00 0.00 46.02 45.64 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 -5.04 4.75 -0.11 1.61 0.15 -1.26 -5.09 113.70 108.70 1x4r s SER 5 Ca -0.02 -0.11 -0.05 0.00 0.70 0.00 0.00 55.95 56.47 1x4r s SER 5 Cb 0.00 -1.67 0.05 0.00 -1.71 0.00 0.00 66.02 62.70 1x4r s SER 5 CO 0.03 0.21 0.26 -0.55 1.20 0.00 0.00 173.24 174.39 1x4r s SER 6 N 0.12 -0.13 -0.37 5.45 0.15 -1.26 -5.10 113.70 112.56 1x4r s SER 6 Ca -0.01 0.55 -0.34 0.00 0.70 0.00 0.00 55.95 56.85 1x4r s SER 6 Cb -0.14 0.49 -0.15 0.00 -1.71 0.00 0.00 66.02 64.52 1x4r s SER 6 CO 0.03 -0.18 1.35 0.61 1.20 0.00 0.00 173.24 176.24 1x4r n GLY 7 N 4.49 0.04 2.45 9.45 0.00 -1.26 -4.67 105.19 115.69 1x4r n GLY 7 Ca -0.21 0.78 -0.35 0.00 0.00 0.00 0.00 46.02 46.25 1x4r n GLY 7 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 1x4r n LYS 8 N 4.03 0.00 -2.01 1.61 2.85 -1.26 -4.91 118.16 118.47 1x4r n LYS 8 Ca 0.30 0.00 -0.29 0.00 -1.05 0.00 0.00 58.31 57.27 1x4r n LYS 8 Cb -0.04 -0.73 0.06 0.00 -0.65 0.00 0.00 35.03 33.67 1x4r n LYS 8 CO 0.00 0.00 0.00 -1.12 -0.05 0.00 0.00 177.40 176.23 1x4r s SER 9 N -0.71 5.21 -1.00 -5.58 0.01 -1.26 -5.01 113.70 105.35 1x4r s SER 9 Ca 0.46 0.92 -0.11 0.00 1.31 0.00 0.00 55.95 58.53 1x4r s SER 9 Cb -0.67 -1.67 0.26 0.00 0.21 0.00 0.00 66.02 64.14 1x4r s SER 9 CO 0.40 -1.44 0.98 -0.63 0.41 0.00 0.00 173.24 172.97 1x4r s ILE 10 N -3.33 5.85 -1.34 1.44 1.01 -1.26 -4.66 121.20 118.91 1x4r s ILE 10 Ca 0.58 -3.07 -0.02 0.00 0.00 0.00 0.00 60.65 58.14 1x4r s ILE 10 Cb -0.11 -4.55 -0.00 0.00 0.01 0.00 0.00 42.46 37.81 1x4r s ILE 10 CO 0.49 -1.13 0.56 -1.14 0.00 0.00 0.00 174.94 173.73 1x4r n ARG 11 N 3.17 -3.63 -3.71 2.79 3.00 -1.26 -4.98 116.66 112.03 1x4r n ARG 11 Ca 0.20 0.49 -0.22 0.00 -0.00 0.00 0.00 57.85 58.32 1x4r n ARG 11 Cb 0.42 -4.73 -0.03 0.00 0.00 0.00 0.00 32.46 28.12 1x4r n ARG 11 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.63 178.91 1x4r n LEU 12 N -4.32 0.00 0.00 6.15 4.32 -1.26 -5.12 117.00 116.77 1x4r n LEU 12 Ca -0.28 -2.26 0.00 0.00 -0.02 0.00 0.00 56.01 53.45 1x4r n LEU 12 Cb 0.67 0.17 0.00 0.00 -1.62 0.00 0.00 43.42 42.64 1x4r n LEU 12 CO 0.72 -0.39 0.00 0.00 -1.22 0.00 0.00 177.39 176.50 1x4r n ALA 13 N -1.93 1.21 -3.52 -1.18 0.00 -1.26 -5.06 120.51 108.77 1x4r n ALA 13 Ca -0.15 -0.06 -0.12 0.00 0.00 0.00 0.00 53.44 53.11 1x4r n ALA 13 Cb 0.47 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.83 1x4r n ALA 13 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.50 177.65 1x4r s LYS 14 N -0.46 0.62 0.55 0.00 1.02 -1.26 -5.02 119.74 115.19 1x4r s LYS 14 Ca 0.00 0.83 0.40 0.00 0.02 0.00 0.00 55.97 57.22 1x4r s LYS 14 Cb 0.00 0.24 1.59 0.00 -0.52 0.00 0.00 37.83 39.15 1x4r s LYS 14 CO 0.00 -0.10 1.75 1.05 -0.92 0.00 0.00 175.35 177.13 1x4r h GLU 15 N 5.76 0.00 -0.19 1.68 4.11 -2.06 0.21 114.58 124.10 1x4r h GLU 15 Ca -0.29 0.00 0.05 0.00 0.07 0.00 0.00 59.36 59.19 1x4r h GLU 15 Cb 1.18 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.42 1x4r h GLU 15 CO 0.18 0.00 0.73 1.57 0.07 0.00 0.00 179.01 181.56 1x4r h LYS 16 N 0.00 0.00 -1.65 1.06 5.09 -2.03 -1.06 116.57 117.99 1x4r h LYS 16 Ca 0.65 0.00 0.48 0.00 0.09 0.00 0.00 60.65 61.87 1x4r h LYS 16 Cb 2.63 0.00 -0.07 0.00 0.10 0.00 0.00 32.23 34.89 1x4r h LYS 16 CO -0.01 0.00 1.26 1.05 -2.09 0.00 0.00 179.45 179.66 1x4r h GLU 17 N 0.00 0.00 -0.85 0.07 9.09 -0.98 0.49 114.58 122.40 1x4r h GLU 17 Ca 0.09 0.00 0.17 0.00 0.05 0.00 0.00 59.36 59.67 1x4r h GLU 17 Cb 1.55 0.00 -0.10 0.00 -1.65 0.00 0.00 28.75 28.55 1x4r h GLU 17 CO -0.00 0.00 0.41 0.77 0.05 0.00 0.00 179.01 180.24 1x4r h SER 18 N 0.00 0.45 0.01 3.06 0.02 -1.46 0.11 113.55 115.75 1x4r h SER 18 Ca 0.78 0.11 -0.37 0.00 -0.84 0.00 0.00 61.79 61.48 1x4r h SER 18 Cb 3.29 0.05 -0.05 0.00 0.14 0.00 0.00 62.40 65.83 1x4r h SER 18 CO -0.01 0.15 -2.03 1.67 -1.14 0.00 0.00 176.83 175.47 1x4r n GLN 19 N -4.93 0.60 -0.11 3.45 7.27 0.17 -4.09 117.38 119.74 1x4r n GLN 19 Ca 0.18 0.36 -0.07 0.00 0.07 0.00 0.00 57.00 57.54 1x4r n GLN 19 Cb 0.50 -1.61 -0.01 0.00 2.41 0.00 0.00 30.24 31.53 1x4r n GLN 19 CO 0.00 0.00 0.00 0.00 0.07 0.00 0.00 177.06 177.13 1x4r h ALA 20 N -0.60 -0.10 -0.10 1.69 0.00 -1.28 -2.10 119.26 116.76 1x4r h ALA 20 Ca -0.54 0.11 0.04 0.00 0.00 0.00 0.00 54.91 54.53 1x4r h ALA 20 Cb 1.58 0.63 -0.06 0.00 0.00 0.00 0.00 17.79 19.93 1x4r h ALA 20 CO -0.26 -0.68 -0.38 0.22 0.00 0.00 0.00 179.25 178.15 1x4r h ASP 21 N -0.22 -1.17 -1.00 0.00 1.82 -1.00 -0.11 116.42 114.74 1x4r h ASP 21 Ca 0.18 0.16 0.38 0.00 -0.39 0.00 0.00 57.03 57.36 1x4r h ASP 21 Cb 0.51 0.48 -0.17 0.00 0.68 0.00 0.00 39.33 40.83 1x4r h ASP 21 CO -0.51 -0.41 0.54 0.22 -1.61 0.00 0.00 179.24 177.47 1x4r h TYR 22 N -0.47 0.85 -0.01 0.28 3.20 -1.54 0.44 116.97 119.72 1x4r h TYR 22 Ca 0.08 0.04 -0.10 0.00 3.14 0.00 0.00 58.73 61.89 1x4r h TYR 22 Cb 0.60 -0.20 0.01 0.00 1.54 0.00 0.00 36.73 38.68 1x4r h TYR 22 CO -0.44 -0.37 -0.38 0.82 -1.64 0.00 0.00 178.16 176.15 1x4r h ILE 23 N 0.12 1.48 -0.80 1.81 2.04 -0.85 -3.29 117.51 118.02 1x4r h ILE 23 Ca 0.80 -1.95 0.09 0.00 1.00 0.00 0.00 64.86 64.81 1x4r h ILE 23 Cb 2.02 2.62 -0.07 0.00 -0.74 0.00 0.00 36.82 40.65 1x4r h ILE 23 CO -0.71 0.55 0.45 0.28 0.00 0.00 0.00 178.15 178.71 1x4r h SER 24 N -0.30 0.64 -0.65 1.72 0.02 0.14 -2.42 113.55 112.70 1x4r h SER 24 Ca -0.04 0.05 0.20 0.00 -0.84 0.00 0.00 61.79 61.16 1x4r h SER 24 Cb 1.10 -0.07 -0.12 0.00 0.14 0.00 0.00 62.40 63.45 1x4r h SER 24 CO 0.08 0.37 0.10 0.41 -1.14 0.00 0.00 176.83 176.65 1x4r n THR 25 N -4.76 -0.27 -3.95 -2.27 -1.04 0.43 -3.03 114.28 99.39 1x4r n THR 25 Ca 0.13 1.40 -0.33 0.00 -2.04 0.00 0.00 64.05 63.20 1x4r n THR 25 Cb 0.27 -2.10 -0.14 0.00 -1.82 0.00 0.00 70.33 66.54 1x4r n THR 25 CO 0.00 0.00 0.00 -0.72 -0.64 0.00 0.00 175.07 173.71 1x4r s TYR 26 N -5.39 3.57 -0.01 -1.42 -0.85 -0.91 -5.08 117.35 107.27 1x4r s TYR 26 Ca -0.08 -2.59 -0.21 0.00 -0.52 0.00 0.00 57.07 53.68 1x4r s TYR 26 Cb 0.20 -2.72 0.04 0.00 0.38 0.00 0.00 41.96 39.86 1x4r s TYR 26 CO 0.51 -0.92 0.45 0.54 -1.52 0.00 0.00 175.55 174.60 1x4r s VAL 27 N 1.04 0.04 -0.04 -3.49 0.11 -1.17 -3.84 120.40 113.05 1x4r s VAL 27 Ca 0.05 -0.32 0.01 0.00 -2.93 0.00 0.00 61.98 58.79 1x4r s VAL 27 Cb -0.20 -0.83 0.02 0.00 -1.53 0.00 0.00 36.38 33.84 1x4r s VAL 27 CO -0.06 -0.18 -0.05 -0.70 -3.33 0.00 0.00 175.10 170.79 1x4r s GLU 28 N -1.65 0.81 -0.18 1.54 2.56 0.11 -4.91 118.70 116.98 1x4r s GLU 28 Ca -0.10 -0.13 0.01 0.00 0.00 0.00 0.00 54.97 54.74 1x4r s GLU 28 Cb -0.02 -0.80 0.02 0.00 2.00 0.00 0.00 34.13 35.33 1x4r s GLU 28 CO 0.04 -0.04 -0.19 -1.58 -0.56 0.00 0.00 175.26 172.93 1x4r s TRP 29 N 0.73 2.68 0.10 5.30 0.52 -1.26 -1.50 118.94 125.51 1x4r s TRP 29 Ca -0.10 -1.58 0.09 0.00 0.02 0.00 0.00 56.10 54.53 1x4r s TRP 29 Cb -0.13 -1.86 -0.04 0.00 -1.15 0.00 0.00 33.47 30.29 1x4r s TRP 29 CO 0.00 -0.79 -0.23 -0.65 0.02 0.00 0.00 176.95 175.31 1x4r s GLN 30 N 1.32 1.26 0.05 4.98 -0.21 -1.09 -2.52 119.66 123.45 1x4r s GLN 30 Ca 0.05 -1.19 0.09 0.00 0.02 0.00 0.00 55.36 54.32 1x4r s GLN 30 Cb -0.13 -1.57 -0.03 0.00 1.00 0.00 0.00 33.01 32.28 1x4r s GLN 30 CO -0.12 0.37 -0.23 1.52 -2.12 0.00 0.00 175.29 174.71 1x4r s TYR 31 N -1.08 2.41 -0.44 0.91 1.13 -0.40 -0.92 117.35 118.97 1x4r s TYR 31 Ca 0.09 -0.35 -0.16 0.00 -1.41 0.00 0.00 57.07 55.24 1x4r s TYR 31 Cb -0.10 -1.40 0.04 0.00 -1.10 0.00 0.00 41.96 39.40 1x4r s TYR 31 CO 0.04 0.20 0.37 0.42 -2.51 0.00 0.00 175.55 174.08 1x4r s ILE 32 N -0.88 5.20 0.88 -3.49 1.09 0.14 -2.01 121.20 122.14 1x4r s ILE 32 Ca 0.13 -0.76 -0.12 0.00 -1.10 0.00 0.00 60.65 58.81 1x4r s ILE 32 Cb -0.10 -4.04 0.12 0.00 -1.06 0.00 0.00 42.46 37.38 1x4r s ILE 32 CO 0.04 -0.45 1.11 -0.62 -0.10 0.00 0.00 174.94 174.92 1x4r s ASP 33 N 2.10 3.71 0.00 3.58 -1.08 0.74 -2.75 116.67 122.97 1x4r s ASP 33 Ca 0.06 1.15 0.00 0.00 -0.52 0.00 0.00 52.55 53.24 1x4r s ASP 33 Cb -0.21 -1.80 0.00 0.00 -1.46 0.00 0.00 42.92 39.46 1x4r s ASP 33 CO 0.09 -2.44 0.40 0.29 0.52 0.00 0.00 175.17 174.03 1x4r n LYS 34 N -3.72 0.00 -0.09 4.34 5.02 -1.26 -2.45 118.16 120.00 1x4r n LYS 34 Ca 0.07 0.40 0.07 0.00 -2.02 0.00 0.00 58.31 56.82 1x4r n LYS 34 Cb 0.58 -0.62 0.10 0.00 -0.02 0.00 0.00 35.03 35.07 1x4r n LYS 34 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1x4r n ASN 35 N -2.01 2.06 -4.18 4.39 2.85 -1.26 -5.03 115.26 112.07 1x4r n ASN 35 Ca 0.00 -2.78 -0.15 0.00 -0.11 0.00 0.00 54.58 51.53 1x4r n ASN 35 Cb 0.00 -0.33 -0.11 0.00 1.24 0.00 0.00 39.78 40.58 1x4r n ASN 35 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1x4r s ILE 36 N -2.28 1.00 -0.37 -1.44 1.09 -1.02 -5.12 121.20 113.05 1x4r s ILE 36 Ca 0.23 -1.56 0.04 0.00 -1.10 0.00 0.00 60.65 58.26 1x4r s ILE 36 Cb 0.21 -1.29 0.11 0.00 -1.06 0.00 0.00 42.46 40.43 1x4r s ILE 36 CO 0.02 -0.47 0.10 -0.89 -0.10 0.00 0.00 174.94 173.60 1x4r s THR 37 N -2.13 2.22 0.53 2.92 2.01 -1.26 0.26 115.64 120.20 1x4r s THR 37 Ca 0.04 -2.46 0.05 0.00 0.31 0.00 0.00 61.69 59.62 1x4r s THR 37 Cb -0.05 -2.62 0.03 0.00 0.01 0.00 0.00 72.50 69.87 1x4r s THR 37 CO 0.01 -0.65 0.35 -1.10 -0.69 0.00 0.00 174.62 172.54 1x4r s GLN 38 N 0.72 2.25 0.17 4.92 -0.21 -0.85 -4.96 119.66 121.71 1x4r s GLN 38 Ca 0.12 -2.04 0.06 0.00 0.02 0.00 0.00 55.36 53.52 1x4r s GLN 38 Cb -0.20 -2.04 -0.04 0.00 1.00 0.00 0.00 33.01 31.73 1x4r s GLN 38 CO -0.08 -0.56 -0.13 0.00 -2.12 0.00 0.00 175.29 172.41 1x4r s PHE 40 N -3.05 3.53 1.21 0.00 0.08 -1.05 -4.87 117.98 113.83 1x4r s PHE 40 Ca 0.19 1.20 -0.19 0.00 0.12 0.00 0.00 56.93 58.25 1x4r s PHE 40 Cb 0.00 -2.83 0.29 0.00 -0.57 0.00 0.00 43.02 39.91 1x4r s PHE 40 CO 0.04 -0.85 1.09 -0.51 -0.10 0.00 0.00 175.22 174.89 1x4r s ASP 41 N -4.24 0.81 0.25 1.36 1.01 -1.26 -4.64 116.67 109.97 1x4r s ASP 41 Ca 0.56 0.69 0.01 0.00 0.71 0.00 0.00 52.55 54.52 1x4r s ASP 41 Cb -0.11 -0.97 0.32 0.00 1.01 0.00 0.00 42.92 43.16 1x4r s ASP 41 CO 0.53 -4.20 1.65 0.07 0.21 0.00 0.00 175.17 173.44 1x4r h LYS 42 N -2.63 0.47 -0.05 8.23 2.10 -1.99 0.31 116.57 123.02 1x4r h LYS 42 Ca -0.46 -0.22 -0.18 0.00 -2.00 0.00 0.00 60.65 57.80 1x4r h LYS 42 Cb 1.30 -0.01 0.01 0.00 -0.90 0.00 0.00 32.23 32.64 1x4r h LYS 42 CO 0.35 0.77 -0.67 0.00 -2.00 0.00 0.00 179.45 177.90 1x4r h MET 43 N 0.40 0.54 -0.06 0.07 -0.00 -2.02 -3.30 114.93 110.55 1x4r h MET 43 Ca 0.04 -0.51 -0.20 0.00 -0.00 0.00 0.00 59.70 59.03 1x4r h MET 43 Cb 0.82 0.13 -0.00 0.00 -0.00 0.00 0.00 31.60 32.55 1x4r h MET 43 CO 0.07 1.14 -0.78 1.15 -0.00 0.00 0.00 176.91 178.49 1x4r h THR 44 N 0.12 1.38 -0.88 -0.10 2.02 -1.90 -3.16 112.91 110.38 1x4r h THR 44 Ca -0.07 -2.21 0.23 0.00 0.77 0.00 0.00 66.41 65.13 1x4r h THR 44 Cb 1.34 2.18 -0.15 0.00 -1.74 0.00 0.00 68.15 69.78 1x4r h THR 44 CO 0.13 0.66 0.10 -1.13 0.37 0.00 0.00 175.52 175.66 1x4r h ASN 45 N 0.28 -0.26 0.22 4.18 -0.73 -0.44 0.36 115.58 119.18 1x4r h ASN 45 Ca -0.04 0.23 -0.22 0.00 1.87 0.00 0.00 56.30 58.13 1x4r h ASN 45 Cb 1.37 0.37 0.00 0.00 0.27 0.00 0.00 38.32 40.34 1x4r h ASN 45 CO 0.14 -0.24 -0.90 0.00 -0.37 0.00 0.00 177.43 176.06 1x4r h MET 46 N 0.10 0.49 -0.30 6.67 -0.00 -1.67 -2.92 114.93 117.30 1x4r h MET 46 Ca 0.53 -0.49 0.09 0.00 -0.00 0.00 0.00 59.70 59.83 1x4r h MET 46 Cb 1.06 0.13 -0.01 0.00 -0.00 0.00 0.00 31.60 32.78 1x4r h MET 46 CO -0.75 1.13 0.53 0.87 -0.00 0.00 0.00 176.91 178.69 1x4r h LYS 47 N 0.30 0.00 0.00 -0.10 1.57 -0.26 0.17 116.57 118.25 1x4r h LYS 47 Ca -0.07 0.00 -0.30 0.00 -1.87 0.00 0.00 60.65 58.41 1x4r h LYS 47 Cb 1.52 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 33.79 1x4r h LYS 47 CO 0.16 0.00 -1.76 1.28 -0.57 0.00 0.00 179.45 178.56 1x4r n LEU 48 N -3.28 1.91 -0.26 2.94 4.77 -0.95 -4.12 117.00 118.01 1x4r n LEU 48 Ca 0.05 0.39 0.13 0.00 -0.03 0.00 0.00 56.01 56.56 1x4r n LEU 48 Cb 0.67 -0.87 0.41 0.00 -2.33 0.00 0.00 43.42 41.29 1x4r n LEU 48 CO 0.20 0.30 1.22 1.05 -1.33 0.00 0.00 177.39 178.82 1x4r h GLU 49 N -1.00 0.60 -0.15 3.23 -0.00 -1.16 -1.38 114.58 114.73 1x4r h GLU 49 Ca -0.45 -0.04 0.01 0.00 -0.00 0.00 0.00 59.36 58.89 1x4r h GLU 49 Cb 1.35 -0.14 -0.02 0.00 -0.00 0.00 0.00 28.75 29.95 1x4r h GLU 49 CO -0.27 0.40 0.05 -0.39 -0.00 0.00 0.00 179.01 178.80 1x4r h VAL 50 N 0.62 0.97 -0.24 -1.06 -1.51 -0.89 -0.91 116.25 113.22 1x4r h VAL 50 Ca 0.45 -0.04 -0.03 0.00 -1.23 0.00 0.00 66.70 65.85 1x4r h VAL 50 Cb 0.81 0.83 -0.01 0.00 -2.13 0.00 0.00 31.29 30.79 1x4r h VAL 50 CO -0.20 0.02 0.01 0.00 -1.23 0.00 0.00 177.57 176.17 1x4r h ALA 51 N 1.09 1.58 -0.30 5.19 0.00 -1.43 0.97 119.26 126.36 1x4r h ALA 51 Ca 0.06 -0.14 -0.14 0.00 0.00 0.00 0.00 54.91 54.69 1x4r h ALA 51 Cb 0.04 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1x4r h ALA 51 CO -0.06 0.31 -0.39 2.35 0.00 0.00 0.00 179.25 181.45 1x4r h TRP 52 N 0.34 0.86 0.01 0.00 7.01 -0.77 0.32 115.95 123.73 1x4r h TRP 52 Ca 0.08 -0.25 -0.21 0.00 2.11 0.00 0.00 58.89 60.62 1x4r h TRP 52 Cb 0.22 -0.18 -0.03 0.00 -2.10 0.00 0.00 29.16 27.07 1x4r h TRP 52 CO 0.00 1.00 -0.98 0.87 -2.79 0.00 0.00 178.44 176.54 1x4r h LYS 53 N 0.59 0.03 -0.74 2.65 1.79 -0.66 -3.17 116.57 117.06 1x4r h LYS 53 Ca 0.05 -0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.47 1x4r h LYS 53 Cb 0.93 0.02 0.00 0.00 -1.58 0.00 0.00 32.23 31.60 1x4r h LYS 53 CO 0.09 0.98 0.00 0.00 -1.08 0.00 0.00 179.45 179.44 1x4r n ALA 54 N -2.37 2.60 -3.78 3.86 0.00 0.29 -4.84 120.51 116.26 1x4r n ALA 54 Ca -0.01 -0.17 -0.29 0.00 0.00 0.00 0.00 53.44 52.97 1x4r n ALA 54 Cb 0.91 -1.01 -0.02 0.00 0.00 0.00 0.00 19.45 19.34 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 -0.03 -3.23 -1.78 0.00 5.02 -1.18 -4.92 118.16 112.05 1x4r n LYS 55 Ca 0.03 0.40 -0.30 0.00 -2.02 0.00 0.00 58.31 56.41 1x4r n LYS 55 Cb 0.27 -5.11 0.04 0.00 -0.02 0.00 0.00 35.03 30.22 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 -6.45 2.93 -0.05 1.97 -0.14 0.09 -5.01 119.74 113.09 1x4r s LYS 56 Ca 0.57 0.63 -0.03 0.00 -1.36 0.00 0.00 55.97 55.77 1x4r s LYS 56 Cb -0.31 -2.02 -0.27 0.00 -1.68 0.00 0.00 37.83 33.56 1x4r s LYS 56 CO 0.70 -1.02 0.66 -0.22 -0.76 0.00 0.00 175.35 174.70 1x4r h LYS 57 N -0.65 0.24 -1.95 1.68 3.11 -1.91 -3.44 116.57 113.65 1x4r h LYS 57 Ca -0.45 -0.42 0.02 0.00 -2.81 0.00 0.00 60.65 56.99 1x4r h LYS 57 Cb 1.23 0.16 -0.19 0.00 -1.00 0.00 0.00 32.23 32.42 1x4r h LYS 57 CO 0.62 1.09 0.37 0.16 -2.81 0.00 0.00 179.45 178.88 1x4r s ASP 58 N -6.93 -0.50 -0.08 4.20 1.47 -1.26 -2.53 116.67 111.05 1x4r s ASP 58 Ca -0.13 0.44 0.02 0.00 1.18 0.00 0.00 52.55 54.06 1x4r s ASP 58 Cb 0.07 0.43 0.01 0.00 -0.34 0.00 0.00 42.92 43.09 1x4r s ASP 58 CO 0.83 -0.54 -0.12 0.28 0.68 0.00 0.00 175.17 176.30 1x4r s THR 59 N -1.62 1.18 0.04 2.11 -1.32 1.00 -4.94 115.64 112.08 1x4r s THR 59 Ca -0.04 -0.49 -0.25 0.00 -1.21 0.00 0.00 61.69 59.70 1x4r s THR 59 Cb -0.00 -1.09 -0.05 0.00 -1.51 0.00 0.00 72.50 69.84 1x4r s THR 59 CO 0.02 0.37 0.78 -0.69 -2.21 0.00 0.00 174.62 172.90 1x4r s VAL 60 N 0.82 4.75 0.03 5.08 1.01 -1.26 -1.34 120.40 129.49 1x4r s VAL 60 Ca -0.11 1.67 -0.00 0.00 0.00 0.00 0.00 61.98 63.53 1x4r s VAL 60 Cb -0.15 -4.13 -0.02 0.00 0.00 0.00 0.00 36.38 32.07 1x4r s VAL 60 CO 0.02 0.34 -0.03 0.68 0.00 0.00 0.00 175.10 176.11 1x4r s VAL 61 N 0.09 0.13 -0.58 2.92 -7.23 -0.19 -4.93 120.40 110.61 1x4r s VAL 61 Ca 0.40 -1.11 -0.27 0.00 -1.81 0.00 0.00 61.98 59.18 1x4r s VAL 61 Cb -0.20 -0.56 0.03 0.00 0.56 0.00 0.00 36.38 36.21 1x4r s VAL 61 CO 0.23 -0.61 1.13 -1.10 -0.31 0.00 0.00 175.10 174.44 1x4r s GLN 62 N -2.04 3.44 -0.21 4.82 1.11 -1.26 0.10 119.66 125.63 1x4r s GLN 62 Ca -0.11 0.07 0.00 0.00 0.01 0.00 0.00 55.36 55.34 1x4r s GLN 62 Cb -0.06 -4.04 0.02 0.00 -1.01 0.00 0.00 33.01 27.93 1x4r s GLN 62 CO -0.03 -1.66 -0.14 0.42 0.01 0.00 0.00 175.29 173.88 1x4r s ILE 63 N 4.74 2.39 -0.88 1.08 1.01 0.51 -4.66 121.20 125.39 1x4r s ILE 63 Ca 0.39 -0.98 -0.06 0.00 0.00 0.00 0.00 60.65 60.01 1x4r s ILE 63 Cb -0.09 -2.10 0.01 0.00 0.01 0.00 0.00 42.46 40.29 1x4r s ILE 63 CO 0.23 0.40 0.77 1.41 0.00 0.00 0.00 174.94 177.75 1x4r n HIS 64 N 4.63 -1.87 -1.98 3.97 8.25 -1.26 -2.35 115.22 124.60 1x4r n HIS 64 Ca -0.19 0.66 -0.17 0.00 -0.26 0.00 0.00 57.72 57.76 1x4r n HIS 64 Cb 0.49 -3.62 -0.03 0.00 1.12 0.00 0.00 29.99 27.95 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 -1.42 -5.03 -3.72 0.41 3.02 -1.26 -4.98 115.26 102.28 1x4r n ASN 65 Ca 0.01 0.16 -0.12 0.00 -0.03 0.00 0.00 54.58 54.60 1x4r n ASN 65 Cb 0.54 -4.08 -0.13 0.00 -0.61 0.00 0.00 39.78 35.50 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 -4.27 0.23 0.24 3.52 -2.07 -0.99 -5.13 119.66 111.18 1x4r s GLN 66 Ca 0.00 0.57 -0.31 0.00 -1.82 0.00 0.00 55.36 53.80 1x4r s GLN 66 Cb 0.00 -0.11 -0.11 0.00 -1.09 0.00 0.00 33.01 31.70 1x4r s GLN 66 CO 0.00 -0.17 1.60 -0.51 -1.32 0.00 0.00 175.29 174.90 1x4r s ASP 67 N 1.31 6.46 0.11 12.60 1.11 -1.26 -0.36 116.67 136.63 1x4r s ASP 67 Ca -0.09 2.82 0.06 0.00 0.18 0.00 0.00 52.55 55.52 1x4r s ASP 67 Cb -0.10 -2.61 -0.03 0.00 1.07 0.00 0.00 42.92 41.24 1x4r s ASP 67 CO -0.09 -0.88 -0.15 -0.36 1.18 0.00 0.00 175.17 174.86 1x4r s PHE 68 N 0.56 1.42 -0.44 4.23 0.40 0.12 -4.80 117.98 119.47 1x4r s PHE 68 Ca 0.67 -0.50 -0.14 0.00 -0.60 0.00 0.00 56.93 56.36 1x4r s PHE 68 Cb -0.47 -0.76 0.06 0.00 0.51 0.00 0.00 43.02 42.36 1x4r s PHE 68 CO 0.39 0.14 0.33 0.99 0.70 0.00 0.00 175.22 177.77 1x4r s THR 69 N -1.74 5.02 -0.38 0.64 2.01 0.66 -1.02 115.64 120.83 1x4r s THR 69 Ca 0.06 -0.99 -0.18 0.00 0.31 0.00 0.00 61.69 60.88 1x4r s THR 69 Cb -0.07 -3.94 0.01 0.00 0.01 0.00 0.00 72.50 68.51 1x4r s THR 69 CO 0.03 -0.46 0.50 -0.69 -0.69 0.00 0.00 174.62 173.31 1x4r s VAL 70 N 1.61 5.02 -0.24 3.82 1.01 -0.45 -1.15 120.40 130.02 1x4r s VAL 70 Ca 0.04 0.09 -0.21 0.00 0.00 0.00 0.00 61.98 61.90 1x4r s VAL 70 Cb -0.22 -4.01 -0.02 0.00 0.00 0.00 0.00 36.38 32.13 1x4r s VAL 70 CO 0.07 -0.33 0.64 -0.62 0.00 0.00 0.00 175.10 174.86 1x4r s ASP 71 N 1.82 6.62 0.11 3.32 2.15 -0.39 -0.00 116.67 130.29 1x4r s ASP 71 Ca 0.17 0.76 -0.11 0.00 0.43 0.00 0.00 52.55 53.79 1x4r s ASP 71 Cb -0.16 -2.34 -0.12 0.00 -0.30 0.00 0.00 42.92 39.99 1x4r s ASP 71 CO 0.14 -0.35 1.32 -0.07 -0.17 0.00 0.00 175.17 176.04 1x4r h LEU 72 N 8.76 0.88 -0.63 -1.34 3.38 -1.79 1.17 115.31 125.75 1x4r h LEU 72 Ca -0.28 -0.58 0.11 0.00 0.09 0.00 0.00 57.88 57.22 1x4r h LEU 72 Cb 1.13 -0.26 -0.12 0.00 0.09 0.00 0.00 40.66 41.50 1x4r h LEU 72 CO 0.78 1.37 -0.34 -1.28 0.09 0.00 0.00 178.44 179.06 1x4r h SER 73 N 0.51 -1.19 0.00 -0.43 0.87 -1.86 -2.55 113.55 108.91 1x4r h SER 73 Ca -0.05 0.24 0.00 0.00 -1.23 0.00 0.00 61.79 60.74 1x4r h SER 73 Cb 1.40 0.59 0.00 0.00 -0.44 0.00 0.00 62.40 63.95 1x4r h SER 73 CO 0.16 -0.30 -1.92 1.07 -0.53 0.00 0.00 176.83 175.30 1x4r n THR 74 N -5.44 0.00 -2.49 2.23 5.66 -1.24 -5.02 114.28 107.99 1x4r n THR 74 Ca 0.05 -0.46 -0.07 0.00 -3.05 0.00 0.00 64.05 60.51 1x4r n THR 74 Cb 0.36 0.06 0.04 0.00 -1.55 0.00 0.00 70.33 69.24 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 -2.20 -2.77 -3.82 1.09 4.13 0.40 -4.91 115.26 107.18 1x4r n ASN 75 Ca -0.04 -0.28 -0.13 0.00 1.68 0.00 0.00 54.58 55.81 1x4r n ASN 75 Cb 0.54 -2.53 -0.14 0.00 -1.54 0.00 0.00 39.78 36.12 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 -0.02 0.16 3.41 2.01 -0.64 -0.15 115.64 117.26 1x4r s THR 76 Ca 0.07 0.06 -0.09 0.00 0.31 0.00 0.00 61.69 62.04 1x4r s THR 76 Cb -0.01 -0.14 -0.06 0.00 0.01 0.00 0.00 72.50 72.29 1x4r s THR 76 CO 0.32 0.02 0.47 0.00 -0.69 0.00 0.00 174.62 174.74 1x4r s ALA 77 N 0.36 3.67 -0.07 7.40 0.00 0.20 -1.26 121.76 132.06 1x4r s ALA 77 Ca -0.03 -0.36 -0.14 0.00 0.00 0.00 0.00 51.96 51.42 1x4r s ALA 77 Cb -0.04 -2.32 0.03 0.00 0.00 0.00 0.00 23.12 20.79 1x4r s ALA 77 CO -0.01 0.56 0.35 0.99 0.00 0.00 0.00 175.76 177.65 1x4r s THR 78 N -1.64 0.03 0.06 0.00 2.01 -0.30 -1.05 115.64 114.75 1x4r s THR 78 Ca 0.41 -0.24 0.02 0.00 0.31 0.00 0.00 61.69 62.19 1x4r s THR 78 Cb -0.12 -0.58 -0.03 0.00 0.01 0.00 0.00 72.50 71.77 1x4r s THR 78 CO 0.21 -0.13 -0.07 0.00 -0.69 0.00 0.00 174.62 173.94 1x4r s ALA 79 N -0.63 0.68 -2.00 7.40 0.00 -0.94 -0.25 121.76 126.02 1x4r s ALA 79 Ca -0.07 -0.95 0.10 0.00 0.00 0.00 0.00 51.96 51.03 1x4r s ALA 79 Cb -0.04 0.09 0.57 0.00 0.00 0.00 0.00 23.12 23.75 1x4r s ALA 79 CO 0.03 -0.10 1.02 -0.35 0.00 0.00 0.00 175.76 176.35 1x4r n PRO 80 N 0.97 0.49 0.01 0.00 -0.04 -1.26 -2.61 135.00 132.55 1x4r n PRO 80 Ca -0.19 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.08 1x4r n PRO 80 Cb 0.57 -1.31 -0.14 0.00 -0.04 0.00 0.00 33.50 32.58 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 0.23 0.00 0.54 4.20 -1.95 -3.48 115.11 114.64 1x4r h GLN 81 Ca 0.00 -0.39 0.00 0.00 0.06 0.00 0.00 58.65 58.32 1x4r h GLN 81 Cb 0.00 0.14 0.00 0.00 0.30 0.00 0.00 27.48 27.92 1x4r h GLN 81 CO 0.00 1.08 0.00 0.41 -0.67 0.00 0.00 178.83 179.65 1x4r n GLY 82 N 1.88 1.07 2.92 3.46 0.00 -1.07 -5.15 105.19 108.29 1x4r n GLY 82 Ca -0.28 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.56 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 0.65 0.02 1.61 1.11 -1.26 -5.04 119.66 116.76 1x4r s GLN 83 Ca 0.00 -0.13 0.03 0.00 0.01 0.00 0.00 55.36 55.27 1x4r s GLN 83 Cb 0.00 -0.67 -0.01 0.00 -1.01 0.00 0.00 33.01 31.32 1x4r s GLN 83 CO 0.00 -0.01 -0.09 0.95 0.01 0.00 0.00 175.29 176.15 1x4r s THR 84 N 0.53 0.71 0.31 -0.19 -4.23 -1.26 -2.22 115.64 109.29 1x4r s THR 84 Ca -0.07 -0.70 0.04 0.00 -1.18 0.00 0.00 61.69 59.78 1x4r s THR 84 Cb -0.10 -0.66 -0.04 0.00 1.34 0.00 0.00 72.50 73.05 1x4r s THR 84 CO -0.00 -0.02 0.17 -0.36 -0.54 0.00 0.00 174.62 173.87 1x4r s PHE 85 N -0.67 1.61 -0.15 3.99 0.08 -0.21 -4.54 117.98 118.09 1x4r s PHE 85 Ca -0.01 -1.41 0.02 0.00 0.12 0.00 0.00 56.93 55.65 1x4r s PHE 85 Cb -0.06 -0.84 0.01 0.00 -0.57 0.00 0.00 43.02 41.56 1x4r s PHE 85 CO 0.00 -0.56 -0.20 0.99 -0.10 0.00 0.00 175.22 175.35 1x4r s THR 86 N -3.59 2.19 -0.09 0.64 2.01 -1.11 0.62 115.64 116.31 1x4r s THR 86 Ca 0.36 -0.93 -0.11 0.00 0.31 0.00 0.00 61.69 61.32 1x4r s THR 86 Cb 0.05 -1.89 -0.05 0.00 0.01 0.00 0.00 72.50 70.62 1x4r s THR 86 CO 0.18 0.54 0.25 0.68 -0.69 0.00 0.00 174.62 175.59 1x4r s VAL 87 N 0.89 5.31 0.05 3.82 -7.23 0.79 0.28 120.40 124.31 1x4r s VAL 87 Ca -0.05 0.47 0.06 0.00 -1.81 0.00 0.00 61.98 60.65 1x4r s VAL 87 Cb -0.15 -3.54 -0.02 0.00 0.56 0.00 0.00 36.38 33.23 1x4r s VAL 87 CO -0.03 0.57 -0.17 0.00 -0.31 0.00 0.00 175.10 175.16 1x4r s GLN 88 N -0.81 1.07 -0.15 4.82 -2.07 -0.09 -4.67 119.66 117.77 1x4r s GLN 88 Ca 0.18 -0.85 -0.04 0.00 -1.82 0.00 0.00 55.36 52.82 1x4r s GLN 88 Cb -0.14 -1.13 -0.03 0.00 -1.09 0.00 0.00 33.01 30.62 1x4r s GLN 88 CO 0.07 0.28 -0.00 0.50 -1.32 0.00 0.00 175.29 174.82 1x4r s ARG 89 N -1.25 3.63 -0.03 9.60 3.52 -1.26 -2.69 118.95 130.47 1x4r s ARG 89 Ca 0.03 -0.45 0.01 0.00 -0.13 0.00 0.00 55.73 55.20 1x4r s ARG 89 Cb -0.08 -2.98 0.01 0.00 -1.56 0.00 0.00 34.95 30.34 1x4r s ARG 89 CO 0.02 0.35 -0.05 -0.51 -0.81 0.00 0.00 175.30 174.29 1x4r s LEU 90 N 0.11 1.56 -0.25 -0.88 1.02 -0.56 -5.02 118.68 114.65 1x4r s LEU 90 Ca 0.01 -0.12 -0.13 0.00 0.02 0.00 0.00 54.13 53.92 1x4r s LEU 90 Cb -0.13 -0.39 -0.04 0.00 0.02 0.00 0.00 46.19 45.65 1x4r s LEU 90 CO 0.02 -0.01 0.28 0.54 0.02 0.00 0.00 176.35 177.20 1x4r s VAL 91 N 0.54 5.26 -0.97 -1.59 0.11 -1.26 -0.71 120.40 121.78 1x4r s VAL 91 Ca -0.07 0.41 -0.24 0.00 -2.93 0.00 0.00 61.98 59.15 1x4r s VAL 91 Cb -0.10 -3.62 -0.01 0.00 -1.53 0.00 0.00 36.38 31.12 1x4r s VAL 91 CO -0.00 0.25 1.78 -0.54 -3.33 0.00 0.00 175.10 173.25 1x4r s LYS 92 N 1.58 2.94 0.38 1.54 -0.14 -1.25 -4.94 119.74 119.85 1x4r s LYS 92 Ca 0.12 -0.67 0.08 0.00 -1.36 0.00 0.00 55.97 54.14 1x4r s LYS 92 Cb -0.15 -5.19 -0.04 0.00 -1.68 0.00 0.00 37.83 30.78 1x4r s LYS 92 CO 0.08 -3.00 0.25 0.00 -0.76 0.00 0.00 175.35 171.92 1x4r s ALA 93 N 8.29 3.75 -0.60 5.17 0.00 -1.26 -4.93 121.76 132.18 1x4r s ALA 93 Ca 0.62 -1.90 -0.26 0.00 0.00 0.00 0.00 51.96 50.42 1x4r s ALA 93 Cb -0.04 -0.79 -0.05 0.00 0.00 0.00 0.00 23.12 22.24 1x4r s ALA 93 CO -0.03 -0.11 2.09 0.45 0.00 0.00 0.00 175.76 178.17 1x4r s SER 94 N -3.97 4.88 0.49 0.00 0.15 -1.26 -4.94 113.70 109.05 1x4r s SER 94 Ca 0.42 0.50 -0.23 0.00 0.70 0.00 0.00 55.95 57.35 1x4r s SER 94 Cb -0.02 -2.52 -0.06 0.00 -1.71 0.00 0.00 66.02 61.71 1x4r s SER 94 CO 0.25 -2.67 1.25 -0.83 1.20 0.00 0.00 173.24 172.44 1x4r s GLY 95 N 9.71 2.83 -0.96 9.45 0.00 -1.26 -4.89 107.32 122.20 1x4r s GLY 95 Ca 0.79 1.12 -0.24 0.00 0.00 0.00 0.00 44.72 46.39 1x4r s GLY 95 CO 0.20 1.61 1.94 2.56 0.00 0.00 0.00 173.10 179.42 1x4r s PRO 96 N -2.74 2.54 0.00 2.90 0.04 -1.26 -4.83 135.00 131.65 1x4r s PRO 96 Ca 0.66 -0.47 -0.30 0.00 0.04 0.00 0.00 61.00 60.93 1x4r s PRO 96 Cb -0.34 -5.10 0.11 0.00 0.04 0.00 0.00 34.50 29.21 1x4r s PRO 96 CO 0.41 -3.51 1.23 -1.12 0.04 0.00 0.00 177.00 174.06 1x4r s SER 97 N 7.72 -0.08 -0.05 6.66 0.01 -1.26 -5.09 113.70 121.60 1x4r s SER 97 Ca 0.70 -0.17 -0.06 0.00 1.31 0.00 0.00 55.95 57.73 1x4r s SER 97 Cb -0.05 0.21 -0.03 0.00 0.21 0.00 0.00 66.02 66.36 1x4r s SER 97 CO 0.02 -0.39 -0.13 -0.24 0.41 0.00 0.00 173.24 172.92 1x4r n SER 98 N -0.46 1.06 0.00 2.44 2.88 -1.26 -5.20 113.62 113.07 1x4r n SER 98 Ca -0.08 0.17 0.00 0.00 -1.33 0.00 0.00 58.87 57.63 1x4r n SER 98 Cb 0.62 -0.39 0.00 0.00 -0.75 0.00 0.00 64.21 63.69 1x4r n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42