#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 -0.43 0.06 1.61 1.04 -1.26 -5.18 113.70 109.54 1x4r s SER 2 Ca 0.00 0.41 -0.01 0.00 0.48 0.00 0.00 55.95 56.83 1x4r s SER 2 Cb 0.00 0.43 -0.04 0.00 0.10 0.00 0.00 66.02 66.51 1x4r s SER 2 CO 0.00 -0.53 -0.02 -0.55 0.98 0.00 0.00 173.24 173.12 1x4r s SER 3 N -1.25 0.48 -0.09 7.02 0.15 -1.26 -5.08 113.70 113.67 1x4r s SER 3 Ca -0.12 -1.01 -0.26 0.00 0.70 0.00 0.00 55.95 55.25 1x4r s SER 3 Cb -0.03 0.21 -0.26 0.00 -1.71 0.00 0.00 66.02 64.23 1x4r s SER 3 CO 0.07 -0.61 0.90 1.23 1.20 0.00 0.00 173.24 176.03 1x4r h GLY 4 N 3.13 0.11 -7.10 9.45 0.00 -2.03 -3.47 103.07 103.15 1x4r h GLY 4 Ca -0.34 -0.23 -0.61 0.00 0.00 0.00 0.00 47.33 46.15 1x4r h GLY 4 CO 0.66 0.20 -0.90 -1.14 0.00 0.00 0.00 176.54 175.35 1x4r n SER 5 N -4.53 -1.15 -3.97 0.19 3.41 -1.26 0.10 113.62 106.41 1x4r n SER 5 Ca -0.10 -1.23 -0.31 0.00 -0.26 0.00 0.00 58.87 56.97 1x4r n SER 5 Cb 0.52 -1.56 -0.07 0.00 -0.26 0.00 0.00 64.21 62.83 1x4r n SER 5 CO 0.00 0.00 0.00 -1.54 -0.16 0.00 0.00 175.04 173.34 1x4r n SER 6 N -2.49 -0.54 -4.61 4.04 3.41 -1.26 -4.88 113.62 107.28 1x4r n SER 6 Ca 0.01 -1.02 -0.32 0.00 -0.26 0.00 0.00 58.87 57.28 1x4r n SER 6 Cb 0.50 -1.29 -0.10 0.00 -0.26 0.00 0.00 64.21 63.06 1x4r n SER 6 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1x4r s GLY 7 N -3.36 1.78 0.11 5.00 0.00 0.11 -5.12 107.32 105.85 1x4r s GLY 7 Ca 0.39 -1.02 -0.22 0.00 0.00 0.00 0.00 44.72 43.87 1x4r s GLY 7 CO 0.82 -0.90 0.54 1.25 0.00 0.00 0.00 173.10 174.82 1x4r s LYS 8 N -1.51 1.17 0.06 2.90 2.20 -1.26 -5.01 119.74 118.28 1x4r s LYS 8 Ca 0.18 -0.42 0.09 0.00 -0.36 0.00 0.00 55.97 55.46 1x4r s LYS 8 Cb -0.11 0.53 -0.03 0.00 -1.51 0.00 0.00 37.83 36.71 1x4r s LYS 8 CO 0.09 -0.47 -0.26 -1.12 -0.36 0.00 0.00 175.35 173.23 1x4r s SER 9 N -2.49 3.09 0.12 1.43 0.01 -1.26 -5.08 113.70 109.52 1x4r s SER 9 Ca -0.01 -0.62 -0.21 0.00 1.31 0.00 0.00 55.95 56.43 1x4r s SER 9 Cb -0.00 -0.26 -0.12 0.00 0.21 0.00 0.00 66.02 65.85 1x4r s SER 9 CO -0.09 0.22 0.42 -0.38 0.41 0.00 0.00 173.24 173.82 1x4r n ILE 10 N 1.58 1.17 -2.77 1.44 -0.00 -1.26 -4.79 119.36 114.73 1x4r n ILE 10 Ca -0.17 -0.29 -0.43 0.00 -0.00 0.00 0.00 62.75 61.86 1x4r n ILE 10 Cb 0.52 0.00 -0.03 0.00 -0.00 0.00 0.00 39.64 40.13 1x4r n ILE 10 CO 0.00 0.00 0.00 -0.13 -0.00 0.00 0.00 176.55 176.42 1x4r s ARG 11 N -0.58 3.33 -0.08 0.38 3.00 -1.26 -4.97 118.95 118.77 1x4r s ARG 11 Ca 0.47 -1.02 -0.06 0.00 0.00 0.00 0.00 55.73 55.12 1x4r s ARG 11 Cb -0.68 -4.59 0.03 0.00 0.00 0.00 0.00 34.95 29.71 1x4r s ARG 11 CO 0.39 -1.93 0.20 -0.48 0.00 0.00 0.00 175.30 173.48 1x4r s LEU 12 N 4.16 1.06 1.06 2.53 2.34 -1.26 -5.15 118.68 123.40 1x4r s LEU 12 Ca 0.31 0.42 -0.22 0.00 0.06 0.00 0.00 54.13 54.70 1x4r s LEU 12 Cb -0.09 0.67 -0.02 0.00 -0.56 0.00 0.00 46.19 46.19 1x4r s LEU 12 CO 0.03 -0.09 -0.63 0.00 -1.06 0.00 0.00 176.35 174.60 1x4r n ALA 13 N 3.27 -4.50 -3.55 1.48 0.00 -1.26 -5.04 120.51 110.92 1x4r n ALA 13 Ca -0.16 -1.31 -0.11 0.00 0.00 0.00 0.00 53.44 51.87 1x4r n ALA 13 Cb 0.57 -1.15 -0.04 0.00 0.00 0.00 0.00 19.45 18.83 1x4r n ALA 13 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 1x4r s LYS 14 N -2.83 0.73 0.57 0.00 2.36 -1.26 -5.00 119.74 114.32 1x4r s LYS 14 Ca 0.46 0.03 0.44 0.00 -2.55 0.00 0.00 55.97 54.34 1x4r s LYS 14 Cb -0.02 0.34 1.53 0.00 -1.05 0.00 0.00 37.83 38.64 1x4r s LYS 14 CO 0.63 -0.26 1.52 1.05 1.55 0.00 0.00 175.35 179.84 1x4r h GLU 15 N 2.45 0.00 -1.30 4.03 4.11 -2.06 0.18 114.58 122.00 1x4r h GLU 15 Ca -0.21 0.00 0.38 0.00 0.07 0.00 0.00 59.36 59.60 1x4r h GLU 15 Cb 1.18 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.38 1x4r h GLU 15 CO 0.32 0.00 1.23 1.57 0.07 0.00 0.00 179.01 182.20 1x4r h LYS 16 N 0.00 0.00 -1.02 1.06 2.10 -2.00 -0.37 116.57 116.33 1x4r h LYS 16 Ca 0.81 0.00 0.39 0.00 -2.00 0.00 0.00 60.65 59.85 1x4r h LYS 16 Cb 3.51 0.00 -0.14 0.00 -0.90 0.00 0.00 32.23 34.70 1x4r h LYS 16 CO -0.01 0.00 0.61 -1.91 -2.00 0.00 0.00 179.45 176.14 1x4r n GLU 17 N -3.51 -0.04 -0.26 0.07 2.13 0.62 0.88 120.64 120.53 1x4r n GLU 17 Ca 0.29 1.13 0.05 0.00 0.66 0.00 0.00 57.16 59.29 1x4r n GLU 17 Cb 1.62 -2.13 0.15 0.00 0.27 0.00 0.00 31.44 31.36 1x4r n GLU 17 CO 0.00 0.00 0.00 1.03 -0.41 0.00 0.00 177.13 177.75 1x4r h SER 18 N 0.00 -0.37 0.01 4.31 0.87 -1.34 0.10 113.55 117.14 1x4r h SER 18 Ca 0.74 0.20 -0.00 0.00 -1.23 0.00 0.00 61.79 61.50 1x4r h SER 18 Cb 2.19 0.35 0.00 0.00 -0.44 0.00 0.00 62.40 64.50 1x4r h SER 18 CO -0.53 -0.18 -0.00 -0.61 -0.53 0.00 0.00 176.83 174.97 1x4r h GLN 19 N 0.10 -0.01 -0.51 2.24 4.15 0.24 -2.65 115.11 118.67 1x4r h GLN 19 Ca 0.41 0.00 0.07 0.00 0.77 0.00 0.00 58.65 59.90 1x4r h GLN 19 Cb 0.71 0.00 -0.10 0.00 0.21 0.00 0.00 27.48 28.31 1x4r h GLN 19 CO -0.67 0.75 -0.49 0.00 -1.93 0.00 0.00 178.83 176.50 1x4r h ALA 20 N 0.19 -0.51 -0.11 3.38 0.00 -1.09 -1.25 119.26 119.87 1x4r h ALA 20 Ca -0.00 0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1x4r h ALA 20 Cb 0.76 1.03 -0.01 0.00 0.00 0.00 0.00 17.79 19.58 1x4r h ALA 20 CO 0.00 -0.92 0.07 -0.44 0.00 0.00 0.00 179.25 177.96 1x4r h ASP 21 N -0.29 0.12 -0.95 0.00 5.19 -0.95 -2.24 116.42 117.29 1x4r h ASP 21 Ca 0.14 -0.00 0.29 0.00 -0.62 0.00 0.00 57.03 56.83 1x4r h ASP 21 Cb 0.57 -0.03 -0.16 0.00 0.18 0.00 0.00 39.33 39.89 1x4r h ASP 21 CO -0.65 0.09 0.28 0.22 -3.12 0.00 0.00 179.24 176.05 1x4r h TYR 22 N 0.14 0.40 0.36 4.55 3.20 -0.88 0.05 116.97 124.79 1x4r h TYR 22 Ca 0.04 0.05 -0.02 0.00 3.14 0.00 0.00 58.73 61.94 1x4r h TYR 22 Cb -0.01 -0.02 0.00 0.00 1.54 0.00 0.00 36.73 38.24 1x4r h TYR 22 CO -0.07 -0.32 -0.17 0.82 -1.64 0.00 0.00 178.16 176.77 1x4r h ILE 23 N 0.13 0.00 -0.97 1.81 2.04 -0.93 -3.30 117.51 116.28 1x4r h ILE 23 Ca 0.64 -0.46 0.25 0.00 1.00 0.00 0.00 64.86 66.29 1x4r h ILE 23 Cb 1.43 0.00 -0.18 0.00 -0.74 0.00 0.00 36.82 37.33 1x4r h ILE 23 CO -0.74 0.00 -0.05 -1.20 0.00 0.00 0.00 178.15 176.16 1x4r n SER 24 N -4.60 -0.18 -0.22 1.72 7.64 -0.70 -0.08 113.62 117.21 1x4r n SER 24 Ca -0.06 1.66 0.13 0.00 1.01 0.00 0.00 58.87 61.61 1x4r n SER 24 Cb 0.19 -0.58 0.25 0.00 -1.01 0.00 0.00 64.21 63.07 1x4r n SER 24 CO 0.00 0.00 0.00 0.41 -3.01 0.00 0.00 175.04 172.44 1x4r n THR 25 N -5.49 -0.27 -3.95 0.44 -1.04 -0.08 -3.02 114.28 100.87 1x4r n THR 25 Ca 0.21 1.39 -0.33 0.00 -2.04 0.00 0.00 64.05 63.28 1x4r n THR 25 Cb 0.68 -2.10 -0.14 0.00 -1.82 0.00 0.00 70.33 66.95 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 -5.35 3.57 0.03 -1.42 -0.85 0.88 -5.08 117.35 109.14 1x4r s TYR 26 Ca -0.08 -2.59 -0.16 0.00 -0.52 0.00 0.00 57.07 53.72 1x4r s TYR 26 Cb 0.20 -2.73 0.03 0.00 0.38 0.00 0.00 41.96 39.84 1x4r s TYR 26 CO 0.51 -0.92 0.36 0.54 -1.52 0.00 0.00 175.55 174.51 1x4r s VAL 27 N 1.04 0.06 -0.12 -3.49 0.11 -1.17 -3.84 120.40 113.00 1x4r s VAL 27 Ca 0.05 -0.53 -0.03 0.00 -2.93 0.00 0.00 61.98 58.54 1x4r s VAL 27 Cb -0.20 -0.89 0.04 0.00 -1.53 0.00 0.00 36.38 33.80 1x4r s VAL 27 CO -0.06 -0.29 0.05 -0.70 -3.33 0.00 0.00 175.10 170.76 1x4r s GLU 28 N -2.29 0.32 -0.22 1.54 2.56 -0.65 -4.90 118.70 115.06 1x4r s GLU 28 Ca -0.07 0.01 -0.06 0.00 0.00 0.00 0.00 54.97 54.85 1x4r s GLU 28 Cb -0.01 -1.34 -0.03 0.00 2.00 0.00 0.00 34.13 34.75 1x4r s GLU 28 CO -0.01 -0.48 0.04 -1.58 -0.56 0.00 0.00 175.26 172.67 1x4r s TRP 29 N 2.04 3.09 0.09 5.30 0.52 -1.26 -2.35 118.94 126.37 1x4r s TRP 29 Ca 0.03 -0.36 0.06 0.00 0.02 0.00 0.00 56.10 55.85 1x4r s TRP 29 Cb -0.14 -2.16 -0.03 0.00 -1.15 0.00 0.00 33.47 29.99 1x4r s TRP 29 CO -0.06 -0.24 -0.17 -0.65 0.02 0.00 0.00 176.95 175.85 1x4r s GLN 30 N 1.20 0.95 0.03 4.98 -0.21 -1.16 -2.36 119.66 123.09 1x4r s GLN 30 Ca 0.04 -1.06 0.07 0.00 0.02 0.00 0.00 55.36 54.43 1x4r s GLN 30 Cb -0.14 -1.04 -0.03 0.00 1.00 0.00 0.00 33.01 32.80 1x4r s GLN 30 CO 0.03 0.23 -0.19 1.52 -2.12 0.00 0.00 175.29 174.76 1x4r s TYR 31 N -1.33 2.54 -0.47 0.91 1.13 -0.60 -1.60 117.35 117.93 1x4r s TYR 31 Ca 0.02 -0.27 -0.16 0.00 -1.41 0.00 0.00 57.07 55.26 1x4r s TYR 31 Cb -0.09 -1.47 0.07 0.00 -1.10 0.00 0.00 41.96 39.36 1x4r s TYR 31 CO 0.03 0.22 0.40 0.42 -2.51 0.00 0.00 175.55 174.11 1x4r s ILE 32 N -0.88 5.22 0.89 -3.49 1.09 0.83 -2.19 121.20 122.66 1x4r s ILE 32 Ca 0.14 -1.00 -0.12 0.00 -1.10 0.00 0.00 60.65 58.57 1x4r s ILE 32 Cb -0.10 -4.12 0.13 0.00 -1.06 0.00 0.00 42.46 37.30 1x4r s ILE 32 CO 0.04 -0.58 1.11 -0.62 -0.10 0.00 0.00 174.94 174.80 1x4r s ASP 33 N 2.55 3.63 0.00 3.58 2.15 0.74 -2.88 116.67 126.43 1x4r s ASP 33 Ca 0.05 1.17 0.00 0.00 0.43 0.00 0.00 52.55 54.19 1x4r s ASP 33 Cb -0.24 -1.82 0.00 0.00 -0.30 0.00 0.00 42.92 40.57 1x4r s ASP 33 CO 0.07 -2.50 0.36 0.29 -0.17 0.00 0.00 175.17 173.23 1x4r n LYS 34 N -3.76 0.00 -0.09 4.34 4.76 -1.26 -2.47 118.16 119.68 1x4r n LYS 34 Ca 0.06 0.36 0.08 0.00 -2.87 0.00 0.00 58.31 55.94 1x4r n LYS 34 Cb 0.58 -0.58 0.11 0.00 -1.84 0.00 0.00 35.03 33.29 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 -1.85 2.08 -4.10 4.39 2.85 -1.26 -5.03 115.26 112.34 1x4r n ASN 35 Ca 0.00 -2.83 -0.18 0.00 -0.11 0.00 0.00 54.58 51.46 1x4r n ASN 35 Cb 0.00 -0.35 -0.13 0.00 1.24 0.00 0.00 39.78 40.54 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 -2.36 0.90 -0.41 -1.44 1.09 -1.03 -5.12 121.20 112.83 1x4r s ILE 36 Ca 0.25 -0.94 0.02 0.00 -1.10 0.00 0.00 60.65 58.87 1x4r s ILE 36 Cb 0.22 -0.84 0.11 0.00 -1.06 0.00 0.00 42.46 40.89 1x4r s ILE 36 CO 0.02 -0.08 0.16 -0.89 -0.10 0.00 0.00 174.94 174.05 1x4r s THR 37 N -0.90 2.72 0.55 2.92 2.01 -1.26 0.26 115.64 121.94 1x4r s THR 37 Ca -0.01 -2.46 0.05 0.00 0.31 0.00 0.00 61.69 59.57 1x4r s THR 37 Cb -0.08 -2.92 0.04 0.00 0.01 0.00 0.00 72.50 69.55 1x4r s THR 37 CO 0.01 -0.68 0.37 -1.10 -0.69 0.00 0.00 174.62 172.53 1x4r s GLN 38 N 0.71 2.24 0.32 4.92 -1.52 -0.93 -4.97 119.66 120.43 1x4r s GLN 38 Ca 0.12 -2.09 0.08 0.00 -1.95 0.00 0.00 55.36 51.52 1x4r s GLN 38 Cb -0.21 -2.03 -0.06 0.00 -0.22 0.00 0.00 33.01 30.49 1x4r s GLN 38 CO -0.05 -0.62 -0.08 0.00 -0.25 0.00 0.00 175.29 174.29 1x4r s PHE 40 N -2.77 3.43 1.28 0.00 0.08 -0.99 -4.82 117.98 114.18 1x4r s PHE 40 Ca 0.31 0.85 -0.21 0.00 0.12 0.00 0.00 56.93 58.01 1x4r s PHE 40 Cb 0.03 -2.63 0.32 0.00 -0.57 0.00 0.00 43.02 40.17 1x4r s PHE 40 CO 0.15 -0.66 1.07 0.34 -0.10 0.00 0.00 175.22 176.01 1x4r s ASP 41 N -4.23 0.21 0.17 1.36 2.15 -1.26 -4.66 116.67 110.40 1x4r s ASP 41 Ca 0.52 0.60 -0.03 0.00 0.43 0.00 0.00 52.55 54.08 1x4r s ASP 41 Cb -0.11 -0.81 0.03 0.00 -0.30 0.00 0.00 42.92 41.74 1x4r s ASP 41 CO 0.47 -4.56 1.42 0.07 -0.17 0.00 0.00 175.17 172.41 1x4r h LYS 42 N -2.88 0.47 -0.02 4.34 2.10 -1.99 0.83 116.57 119.43 1x4r h LYS 42 Ca -0.43 -0.38 -0.25 0.00 -2.00 0.00 0.00 60.65 57.59 1x4r h LYS 42 Cb 1.30 0.08 0.01 0.00 -0.90 0.00 0.00 32.23 32.72 1x4r h LYS 42 CO 0.29 1.01 -0.98 0.52 -2.00 0.00 0.00 179.45 178.29 1x4r h MET 43 N 0.33 0.64 -0.01 0.07 2.86 -2.02 -3.31 114.93 113.49 1x4r h MET 43 Ca -0.03 -0.66 -0.26 0.00 -2.06 0.00 0.00 59.70 56.69 1x4r h MET 43 Cb 1.30 0.18 0.02 0.00 0.06 0.00 0.00 31.60 33.16 1x4r h MET 43 CO 0.13 1.26 -1.02 1.15 1.06 0.00 0.00 176.91 179.49 1x4r h THR 44 N 0.37 1.29 -0.97 2.22 2.02 -1.92 -3.19 112.91 112.74 1x4r h THR 44 Ca -0.11 -2.26 0.23 0.00 0.77 0.00 0.00 66.41 65.04 1x4r h THR 44 Cb 1.62 2.36 -0.18 0.00 -1.74 0.00 0.00 68.15 70.21 1x4r h THR 44 CO 0.19 0.70 -0.12 -3.20 0.37 0.00 0.00 175.52 173.45 1x4r n ASN 45 N -3.84 -0.24 -0.02 4.18 2.85 0.28 0.76 115.26 119.23 1x4r n ASN 45 Ca -0.10 1.65 -0.17 0.00 -0.11 0.00 0.00 54.58 55.85 1x4r n ASN 45 Cb 0.87 -0.55 -0.06 0.00 1.24 0.00 0.00 39.78 41.28 1x4r n ASN 45 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1x4r h MET 46 N 0.00 0.79 -0.30 1.20 -0.00 -1.69 -3.02 114.93 111.91 1x4r h MET 46 Ca 0.52 -0.63 0.09 0.00 -0.00 0.00 0.00 59.70 59.67 1x4r h MET 46 Cb 0.94 0.13 -0.01 0.00 -0.00 0.00 0.00 31.60 32.65 1x4r h MET 46 CO -0.96 1.24 0.65 0.87 -0.00 0.00 0.00 176.91 178.71 1x4r h LYS 47 N 0.54 0.00 0.00 -0.10 1.57 0.36 0.13 116.57 119.07 1x4r h LYS 47 Ca -0.05 0.00 -0.09 0.00 -1.87 0.00 0.00 60.65 58.65 1x4r h LYS 47 Cb 1.39 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.69 1x4r h LYS 47 CO 0.16 0.00 -0.92 1.28 -0.57 0.00 0.00 179.45 179.40 1x4r n LEU 48 N -3.11 1.86 -0.33 2.94 4.77 -0.88 -4.03 117.00 118.21 1x4r n LEU 48 Ca 0.05 0.51 0.13 0.00 -0.03 0.00 0.00 56.01 56.67 1x4r n LEU 48 Cb 0.77 -0.86 0.31 0.00 -2.33 0.00 0.00 43.42 41.31 1x4r n LEU 48 CO 0.17 -0.20 1.14 1.05 -1.33 0.00 0.00 177.39 178.22 1x4r h GLU 49 N -1.00 0.61 -0.61 3.23 4.11 -1.20 0.28 114.58 120.00 1x4r h GLU 49 Ca -0.13 -0.04 0.05 0.00 0.07 0.00 0.00 59.36 59.31 1x4r h GLU 49 Cb 0.85 -0.14 -0.04 0.00 0.50 0.00 0.00 28.75 29.93 1x4r h GLU 49 CO -0.08 0.40 0.40 -0.39 0.07 0.00 0.00 179.01 179.41 1x4r h VAL 50 N 0.62 1.03 0.01 -1.06 -1.51 -0.98 0.14 116.25 114.50 1x4r h VAL 50 Ca 0.56 -0.22 -0.19 0.00 -1.23 0.00 0.00 66.70 65.62 1x4r h VAL 50 Cb 0.95 0.33 -0.02 0.00 -2.13 0.00 0.00 31.29 30.42 1x4r h VAL 50 CO -0.43 0.12 -0.90 0.00 -1.23 0.00 0.00 177.57 175.13 1x4r h ALA 51 N 1.66 0.52 0.01 5.19 0.00 -0.63 -0.55 119.26 125.46 1x4r h ALA 51 Ca 0.25 -0.79 -0.20 0.00 0.00 0.00 0.00 54.91 54.17 1x4r h ALA 51 Cb 0.20 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 1x4r h ALA 51 CO -0.07 1.06 -0.89 2.35 0.00 0.00 0.00 179.25 181.69 1x4r h TRP 52 N 0.02 0.25 0.03 0.00 7.01 -0.16 0.92 115.95 124.01 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 1.57 -0.03 -0.03 0.00 -2.10 0.00 0.00 29.16 28.57 1x4r h TRP 52 CO 0.01 0.97 -1.45 0.87 -2.79 0.00 0.00 178.44 176.05 1x4r h LYS 53 N 0.09 0.05 -0.50 2.65 1.79 -0.80 -3.29 116.57 116.56 1x4r h LYS 53 Ca -0.04 -0.09 0.00 0.00 -2.18 0.00 0.00 60.65 58.33 1x4r h LYS 53 Cb 1.53 0.03 0.00 0.00 -1.58 0.00 0.00 32.23 32.22 1x4r h LYS 53 CO 0.13 0.80 0.00 0.00 -1.08 0.00 0.00 179.45 179.30 1x4r n ALA 54 N -2.52 2.52 -3.77 3.86 0.00 -0.22 -4.84 120.51 115.55 1x4r n ALA 54 Ca -0.12 -0.06 -0.29 0.00 0.00 0.00 0.00 53.44 52.97 1x4r n ALA 54 Cb 1.01 -1.00 0.01 0.00 0.00 0.00 0.00 19.45 19.47 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 -0.20 -4.49 -1.98 0.00 5.02 -1.21 -4.94 118.16 110.36 1x4r n LYS 55 Ca 0.01 0.54 -0.30 0.00 -2.02 0.00 0.00 58.31 56.55 1x4r n LYS 55 Cb 0.15 -5.36 0.03 0.00 -0.02 0.00 0.00 35.03 29.84 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 -6.46 3.07 -0.04 1.97 -0.14 0.31 -5.01 119.74 113.44 1x4r s LYS 56 Ca 0.59 0.46 0.00 0.00 -1.36 0.00 0.00 55.97 55.66 1x4r s LYS 56 Cb -0.30 -2.08 -0.26 0.00 -1.68 0.00 0.00 37.83 33.50 1x4r s LYS 56 CO 0.73 -0.84 0.66 -0.22 -0.76 0.00 0.00 175.35 174.91 1x4r h LYS 57 N -0.47 0.19 -1.51 1.68 3.11 -1.92 -3.44 116.57 114.20 1x4r h LYS 57 Ca -0.45 -0.32 0.16 0.00 -2.81 0.00 0.00 60.65 57.23 1x4r h LYS 57 Cb 1.24 0.12 -0.22 0.00 -1.00 0.00 0.00 32.23 32.36 1x4r h LYS 57 CO 0.63 0.98 0.70 0.16 -2.81 0.00 0.00 179.45 179.10 1x4r s ASP 58 N -6.76 -0.24 -0.03 4.20 1.47 -1.26 -2.59 116.67 111.46 1x4r s ASP 58 Ca -0.12 0.18 0.04 0.00 1.18 0.00 0.00 52.55 53.83 1x4r s ASP 58 Cb 0.07 0.21 -0.00 0.00 -0.34 0.00 0.00 42.92 42.86 1x4r s ASP 58 CO 0.82 -0.28 -0.14 0.28 0.68 0.00 0.00 175.17 176.53 1x4r s THR 59 N -1.62 1.15 0.09 2.11 -1.32 0.12 -4.93 115.64 111.24 1x4r s THR 59 Ca 0.04 -0.58 -0.21 0.00 -1.21 0.00 0.00 61.69 59.73 1x4r s THR 59 Cb -0.01 -0.99 -0.07 0.00 -1.51 0.00 0.00 72.50 69.92 1x4r s THR 59 CO -0.03 0.34 0.64 -0.69 -2.21 0.00 0.00 174.62 172.66 1x4r s VAL 60 N -0.02 4.64 0.03 5.08 1.01 -1.26 -0.47 120.40 129.42 1x4r s VAL 60 Ca -0.01 1.37 -0.07 0.00 0.00 0.00 0.00 61.98 63.28 1x4r s VAL 60 Cb -0.09 -3.98 -0.01 0.00 0.00 0.00 0.00 36.38 32.31 1x4r s VAL 60 CO 0.01 0.53 0.13 0.68 0.00 0.00 0.00 175.10 176.45 1x4r s VAL 61 N -1.03 0.12 -0.60 2.92 -7.23 -0.13 -4.95 120.40 109.50 1x4r s VAL 61 Ca 0.31 -0.98 -0.25 0.00 -1.81 0.00 0.00 61.98 59.26 1x4r s VAL 61 Cb -0.20 -0.82 0.04 0.00 0.56 0.00 0.00 36.38 35.96 1x4r s VAL 61 CO 0.21 -0.54 1.05 -1.10 -0.31 0.00 0.00 175.10 174.41 1x4r s GLN 62 N -2.38 3.31 -0.17 4.82 1.11 -1.26 0.03 119.66 125.12 1x4r s GLN 62 Ca -0.07 -0.26 0.00 0.00 0.01 0.00 0.00 55.36 55.05 1x4r s GLN 62 Cb -0.02 -4.10 0.00 0.00 -1.01 0.00 0.00 33.01 27.89 1x4r s GLN 62 CO -0.03 -1.68 -0.16 0.42 0.01 0.00 0.00 175.29 173.84 1x4r s ILE 63 N 4.44 2.52 -1.22 1.08 1.01 0.30 -4.64 121.20 124.70 1x4r s ILE 63 Ca 0.32 -0.81 -0.06 0.00 0.00 0.00 0.00 60.65 60.11 1x4r s ILE 63 Cb -0.12 -2.07 0.01 0.00 0.01 0.00 0.00 42.46 40.29 1x4r s ILE 63 CO 0.18 0.51 0.73 1.41 0.00 0.00 0.00 174.94 177.77 1x4r n HIS 64 N 4.30 -1.99 -2.11 3.97 8.25 -1.26 -1.87 115.22 124.52 1x4r n HIS 64 Ca -0.20 0.62 -0.16 0.00 -0.26 0.00 0.00 57.72 57.73 1x4r n HIS 64 Cb 0.51 -4.12 -0.02 0.00 1.12 0.00 0.00 29.99 27.48 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 -1.99 -4.85 -3.74 0.41 3.02 -1.26 -4.99 115.26 101.86 1x4r n ASN 65 Ca -0.05 0.08 -0.12 0.00 -0.03 0.00 0.00 54.58 54.46 1x4r n ASN 65 Cb 0.58 -3.92 -0.12 0.00 -0.61 0.00 0.00 39.78 35.70 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 -4.47 0.25 0.22 3.52 -2.07 -0.78 -5.13 119.66 111.19 1x4r s GLN 66 Ca 0.00 0.51 -0.31 0.00 -1.82 0.00 0.00 55.36 53.74 1x4r s GLN 66 Cb 0.00 -0.05 -0.11 0.00 -1.09 0.00 0.00 33.01 31.76 1x4r s GLN 66 CO 0.00 -0.13 1.62 0.16 -1.32 0.00 0.00 175.29 175.62 1x4r s ASP 67 N 0.99 6.47 0.14 12.60 1.47 -1.26 -0.54 116.67 136.53 1x4r s ASP 67 Ca -0.07 2.79 0.06 0.00 1.18 0.00 0.00 52.55 56.51 1x4r s ASP 67 Cb -0.08 -2.61 -0.04 0.00 -0.34 0.00 0.00 42.92 39.85 1x4r s ASP 67 CO -0.07 -0.89 -0.13 -0.36 0.68 0.00 0.00 175.17 174.40 1x4r s PHE 68 N 0.82 1.42 -0.37 2.11 0.40 0.10 -4.76 117.98 117.71 1x4r s PHE 68 Ca 0.70 -0.59 -0.09 0.00 -0.60 0.00 0.00 56.93 56.35 1x4r s PHE 68 Cb -0.47 -0.73 0.04 0.00 0.51 0.00 0.00 43.02 42.38 1x4r s PHE 68 CO 0.36 0.16 0.17 0.99 0.70 0.00 0.00 175.22 177.61 1x4r s THR 69 N -2.45 4.17 -0.37 0.64 2.01 0.50 -0.96 115.64 119.18 1x4r s THR 69 Ca 0.12 -1.09 -0.19 0.00 0.31 0.00 0.00 61.69 60.84 1x4r s THR 69 Cb -0.03 -3.39 0.00 0.00 0.01 0.00 0.00 72.50 69.10 1x4r s THR 69 CO 0.03 -0.27 0.56 -0.69 -0.69 0.00 0.00 174.62 173.57 1x4r s VAL 70 N 1.46 4.95 -0.26 3.82 1.01 0.38 -1.48 120.40 130.30 1x4r s VAL 70 Ca 0.01 0.32 -0.18 0.00 0.00 0.00 0.00 61.98 62.13 1x4r s VAL 70 Cb -0.20 -4.04 -0.03 0.00 0.00 0.00 0.00 36.38 32.11 1x4r s VAL 70 CO 0.04 -0.32 0.50 -0.62 0.00 0.00 0.00 175.10 174.70 1x4r s ASP 71 N 1.81 6.42 0.07 3.32 -1.08 -0.71 0.12 116.67 126.62 1x4r s ASP 71 Ca 0.20 0.51 -0.15 0.00 -0.52 0.00 0.00 52.55 52.59 1x4r s ASP 71 Cb -0.15 -2.27 -0.19 0.00 -1.46 0.00 0.00 42.92 38.85 1x4r s ASP 71 CO 0.15 -0.27 1.23 -0.07 0.52 0.00 0.00 175.17 176.73 1x4r h LEU 72 N 8.71 0.81 -0.68 -1.34 3.38 -1.80 1.00 115.31 125.39 1x4r h LEU 72 Ca -0.29 -0.67 0.10 0.00 0.09 0.00 0.00 57.88 57.11 1x4r h LEU 72 Cb 1.14 -0.24 -0.12 0.00 0.09 0.00 0.00 40.66 41.53 1x4r h LEU 72 CO 0.71 1.36 -0.40 -1.28 0.09 0.00 0.00 178.44 178.92 1x4r h SER 73 N 0.33 -1.41 0.23 -0.43 0.87 -1.85 -2.34 113.55 108.94 1x4r h SER 73 Ca -0.07 0.26 -0.03 0.00 -1.23 0.00 0.00 61.79 60.72 1x4r h SER 73 Cb 1.40 0.67 -0.01 0.00 -0.44 0.00 0.00 62.40 64.03 1x4r h SER 73 CO 0.15 -0.31 -1.80 1.07 -0.53 0.00 0.00 176.83 175.41 1x4r n THR 74 N -5.42 0.27 -2.60 2.23 5.66 -1.25 -5.01 114.28 108.16 1x4r n THR 74 Ca 0.04 -0.54 -0.07 0.00 -3.05 0.00 0.00 64.05 60.43 1x4r n THR 74 Cb 0.36 -0.13 0.04 0.00 -1.55 0.00 0.00 70.33 69.04 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 -2.40 -2.05 -3.83 1.09 4.13 0.34 -4.92 115.26 107.61 1x4r n ASN 75 Ca -0.05 -0.26 -0.13 0.00 1.68 0.00 0.00 54.58 55.82 1x4r n ASN 75 Cb 0.62 -2.43 -0.15 0.00 -1.54 0.00 0.00 39.78 36.28 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 -3.15 -0.02 0.11 3.41 2.01 -0.67 -0.08 115.64 117.25 1x4r s THR 76 Ca 0.00 0.08 -0.11 0.00 0.31 0.00 0.00 61.69 61.98 1x4r s THR 76 Cb -0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 72.50 72.40 1x4r s THR 76 CO 0.30 0.03 0.45 0.00 -0.69 0.00 0.00 174.62 174.71 1x4r s ALA 77 N 0.42 3.68 -0.01 7.40 0.00 0.19 -1.74 121.76 131.70 1x4r s ALA 77 Ca -0.03 -0.31 -0.10 0.00 0.00 0.00 0.00 51.96 51.51 1x4r s ALA 77 Cb -0.05 -2.34 0.01 0.00 0.00 0.00 0.00 23.12 20.74 1x4r s ALA 77 CO -0.01 0.54 0.20 0.99 0.00 0.00 0.00 175.76 177.48 1x4r s THR 78 N -1.44 0.07 0.03 0.00 2.01 -0.55 -0.97 115.64 114.80 1x4r s THR 78 Ca 0.35 -0.59 -0.02 0.00 0.31 0.00 0.00 61.69 61.74 1x4r s THR 78 Cb -0.14 -0.50 -0.02 0.00 0.01 0.00 0.00 72.50 71.85 1x4r s THR 78 CO 0.19 -0.33 0.02 0.00 -0.69 0.00 0.00 174.62 173.81 1x4r s ALA 79 N -1.33 0.11 -2.00 7.40 0.00 -0.94 -0.37 121.76 124.63 1x4r s ALA 79 Ca -0.14 -0.67 0.11 0.00 0.00 0.00 0.00 51.96 51.26 1x4r s ALA 79 Cb -0.07 0.20 0.64 0.00 0.00 0.00 0.00 23.12 23.89 1x4r s ALA 79 CO 0.03 -0.25 1.08 -0.35 0.00 0.00 0.00 175.76 176.26 1x4r n PRO 80 N 1.06 0.49 0.02 0.00 -0.04 -1.26 -2.57 135.00 132.70 1x4r n PRO 80 Ca -0.21 0.00 -0.17 0.00 -0.04 0.00 0.00 63.50 63.09 1x4r n PRO 80 Cb 0.57 -1.34 -0.14 0.00 -0.04 0.00 0.00 33.50 32.55 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 0.20 0.00 0.54 1.08 -1.95 -3.48 115.11 111.50 1x4r h GLN 81 Ca 0.00 -0.35 0.00 0.00 -1.45 0.00 0.00 58.65 56.85 1x4r h GLN 81 Cb 0.00 0.13 0.00 0.00 -0.05 0.00 0.00 27.48 27.56 1x4r h GLN 81 CO 0.00 1.01 0.00 0.41 -0.95 0.00 0.00 178.83 179.30 1x4r n GLY 82 N 1.78 1.34 3.00 3.46 0.00 -1.06 -5.15 105.19 108.55 1x4r n GLY 82 Ca -0.23 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.61 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 0.64 0.00 1.61 -0.21 -1.26 -5.04 119.66 115.41 1x4r s GLN 83 Ca 0.00 -0.27 -0.00 0.00 0.02 0.00 0.00 55.36 55.10 1x4r s GLN 83 Cb 0.00 -0.62 -0.00 0.00 1.00 0.00 0.00 33.01 33.39 1x4r s GLN 83 CO 0.00 0.16 0.00 0.95 -2.12 0.00 0.00 175.29 174.28 1x4r s THR 84 N -0.16 0.03 0.32 -0.19 -4.23 -1.26 -2.21 115.64 107.95 1x4r s THR 84 Ca 0.03 -0.27 0.04 0.00 -1.18 0.00 0.00 61.69 60.30 1x4r s THR 84 Cb -0.03 -0.10 -0.04 0.00 1.34 0.00 0.00 72.50 73.67 1x4r s THR 84 CO -0.00 -0.15 0.16 -0.36 -0.54 0.00 0.00 174.62 173.73 1x4r s PHE 85 N -0.44 1.65 -0.15 3.99 0.08 -0.14 -4.60 117.98 118.36 1x4r s PHE 85 Ca -0.05 -1.37 0.01 0.00 0.12 0.00 0.00 56.93 55.65 1x4r s PHE 85 Cb -0.03 -0.90 0.01 0.00 -0.57 0.00 0.00 43.02 41.52 1x4r s PHE 85 CO -0.00 -0.50 -0.19 0.99 -0.10 0.00 0.00 175.22 175.42 1x4r s THR 86 N -3.53 2.30 -0.11 0.64 2.01 -1.14 0.55 115.64 116.36 1x4r s THR 86 Ca 0.34 -0.89 -0.11 0.00 0.31 0.00 0.00 61.69 61.34 1x4r s THR 86 Cb 0.05 -1.95 -0.05 0.00 0.01 0.00 0.00 72.50 70.56 1x4r s THR 86 CO 0.18 0.53 0.26 0.68 -0.69 0.00 0.00 174.62 175.58 1x4r s VAL 87 N 0.91 5.31 -0.03 3.82 -7.23 0.89 -0.12 120.40 123.95 1x4r s VAL 87 Ca -0.04 0.48 0.04 0.00 -1.81 0.00 0.00 61.98 60.65 1x4r s VAL 87 Cb -0.15 -3.56 -0.01 0.00 0.56 0.00 0.00 36.38 33.23 1x4r s VAL 87 CO -0.03 0.52 -0.16 0.00 -0.31 0.00 0.00 175.10 175.13 1x4r s GLN 88 N -0.47 1.52 -0.21 4.82 -2.07 -0.62 -4.68 119.66 117.94 1x4r s GLN 88 Ca 0.17 -0.57 -0.10 0.00 -1.82 0.00 0.00 55.36 53.05 1x4r s GLN 88 Cb -0.13 -1.38 -0.05 0.00 -1.09 0.00 0.00 33.01 30.36 1x4r s GLN 88 CO 0.06 0.27 0.13 0.50 -1.32 0.00 0.00 175.29 174.93 1x4r s ARG 89 N -0.10 4.15 0.01 9.60 3.52 -1.26 -3.01 118.95 131.86 1x4r s ARG 89 Ca 0.00 -0.24 0.04 0.00 -0.13 0.00 0.00 55.73 55.41 1x4r s ARG 89 Cb -0.09 -3.44 -0.01 0.00 -1.56 0.00 0.00 34.95 29.85 1x4r s ARG 89 CO 0.01 0.24 -0.14 -0.51 -0.81 0.00 0.00 175.30 174.09 1x4r s LEU 90 N 0.53 2.08 -0.27 -0.88 1.02 -0.99 -5.03 118.68 115.14 1x4r s LEU 90 Ca 0.08 -0.33 -0.09 0.00 0.02 0.00 0.00 54.13 53.81 1x4r s LEU 90 Cb -0.12 -0.67 -0.03 0.00 0.02 0.00 0.00 46.19 45.40 1x4r s LEU 90 CO -0.00 0.12 0.12 -0.69 0.02 0.00 0.00 176.35 175.91 1x4r s VAL 91 N -0.53 4.63 -1.25 -1.59 1.01 -1.26 -1.63 120.40 119.79 1x4r s VAL 91 Ca 0.04 -0.15 -0.19 0.00 0.00 0.00 0.00 61.98 61.68 1x4r s VAL 91 Cb -0.06 -3.23 0.06 0.00 0.00 0.00 0.00 36.38 33.15 1x4r s VAL 91 CO 0.00 0.25 1.71 -0.54 0.00 0.00 0.00 175.10 176.52 1x4r s LYS 92 N 1.65 3.84 -0.70 2.72 -0.14 -1.25 -4.92 119.74 120.95 1x4r s LYS 92 Ca 0.06 -1.82 -0.17 0.00 -1.36 0.00 0.00 55.97 52.68 1x4r s LYS 92 Cb -0.16 -5.49 0.14 0.00 -1.68 0.00 0.00 37.83 30.64 1x4r s LYS 92 CO 0.06 -2.35 0.76 0.00 -0.76 0.00 0.00 175.35 173.06 1x4r s ALA 93 N 4.74 3.60 -0.13 5.17 0.00 -1.26 -4.90 121.76 128.97 1x4r s ALA 93 Ca 0.54 -2.63 -0.29 0.00 0.00 0.00 0.00 51.96 49.58 1x4r s ALA 93 Cb 0.03 -3.57 -0.02 0.00 0.00 0.00 0.00 23.12 19.55 1x4r s ALA 93 CO 0.06 -2.39 1.34 -1.12 0.00 0.00 0.00 175.76 173.65 1x4r s SER 94 N 3.27 6.89 0.11 0.00 0.01 -1.26 -5.00 113.70 117.72 1x4r s SER 94 Ca 0.15 1.82 -0.06 0.00 1.31 0.00 0.00 55.95 59.18 1x4r s SER 94 Cb -0.18 -2.54 -0.02 0.00 0.21 0.00 0.00 66.02 63.49 1x4r s SER 94 CO -0.00 -0.78 0.15 -0.83 0.41 0.00 0.00 173.24 172.18 1x4r s GLY 95 N 2.22 0.46 1.15 3.44 0.00 -1.26 -5.17 107.32 108.16 1x4r s GLY 95 Ca 0.59 -0.97 -0.17 0.00 0.00 0.00 0.00 44.72 44.16 1x4r s GLY 95 CO 0.18 -1.02 1.10 2.56 0.00 0.00 0.00 173.10 175.93 1x4r s PRO 96 N -3.94 -0.83 -1.56 2.90 0.04 -1.26 -3.82 135.00 126.53 1x4r s PRO 96 Ca 0.13 0.08 -0.16 0.00 0.04 0.00 0.00 61.00 61.09 1x4r s PRO 96 Cb 0.05 -1.63 0.16 0.00 0.04 0.00 0.00 34.50 33.13 1x4r s PRO 96 CO -0.05 -3.48 0.40 0.45 0.04 0.00 0.00 177.00 174.37 1x4r n SER 97 N -4.62 -1.05 -4.17 6.66 2.88 -1.26 -4.88 113.62 107.17 1x4r n SER 97 Ca 0.11 -1.08 -0.13 0.00 -1.33 0.00 0.00 58.87 56.44 1x4r n SER 97 Cb 0.59 -1.37 -0.10 0.00 -0.75 0.00 0.00 64.21 62.57 1x4r n SER 97 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 1x4r s SER 98 N -3.21 1.32 0.00 -3.46 0.01 -1.25 -5.30 113.70 101.81 1x4r s SER 98 Ca 0.56 -0.89 0.00 0.00 1.31 0.00 0.00 55.95 56.94 1x4r s SER 98 Cb -0.33 0.04 0.00 0.00 0.21 0.00 0.00 66.02 65.94 1x4r s SER 98 CO 0.88 -0.34 0.00 0.61 0.41 0.00 0.00 173.24 174.80