#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1x4r n SER 2 N 0.00 -1.60 -4.72 1.61 3.41 -1.26 -4.91 113.62 106.14 1x4r n SER 2 Ca 0.00 -1.21 -0.26 0.00 -0.26 0.00 0.00 58.87 57.14 1x4r n SER 2 Cb 0.00 -1.80 -0.07 0.00 -0.26 0.00 0.00 64.21 62.09 1x4r n SER 2 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1x4r s SER 3 N -3.45 5.09 -0.38 4.04 0.15 -1.26 -5.08 113.70 112.82 1x4r s SER 3 Ca 0.68 -0.30 -0.28 0.00 0.70 0.00 0.00 55.95 56.75 1x4r s SER 3 Cb -0.40 -1.20 0.02 0.00 -1.71 0.00 0.00 66.02 62.74 1x4r s SER 3 CO 1.01 0.07 1.07 -0.83 1.20 0.00 0.00 173.24 175.75 1x4r s GLY 4 N -3.10 1.47 0.00 9.45 0.00 -1.26 -4.79 107.32 109.09 1x4r s GLY 4 Ca 0.29 -0.28 0.00 0.00 0.00 0.00 0.00 44.72 44.74 1x4r s GLY 4 CO 0.21 2.27 0.00 -1.14 0.00 0.00 0.00 173.10 174.44 1x4r n SER 5 N 7.18 2.79 -3.75 1.64 3.41 -1.26 -5.02 113.62 118.62 1x4r n SER 5 Ca 0.11 0.00 -0.28 0.00 -0.26 0.00 0.00 58.87 58.44 1x4r n SER 5 Cb 0.48 0.11 -0.06 0.00 -0.26 0.00 0.00 64.21 64.47 1x4r n SER 5 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1x4r n SER 6 N -1.92 -0.57 0.00 4.04 7.64 -1.26 -4.04 113.62 117.51 1x4r n SER 6 Ca 0.00 -0.91 0.00 0.00 1.01 0.00 0.00 58.87 58.97 1x4r n SER 6 Cb 0.32 -1.15 0.00 0.00 -1.01 0.00 0.00 64.21 62.37 1x4r n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1x4r n GLY 7 N -1.37 0.92 3.21 0.23 0.00 -1.26 -4.51 105.19 102.41 1x4r n GLY 7 Ca -0.04 -0.68 -0.41 0.00 0.00 0.00 0.00 46.02 44.89 1x4r n GLY 7 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1x4r s LYS 8 N 0.00 2.94 -0.02 1.61 -0.14 -1.26 -5.04 119.74 117.83 1x4r s LYS 8 Ca 0.00 -2.36 -0.30 0.00 -1.36 0.00 0.00 55.97 51.95 1x4r s LYS 8 Cb 0.00 -4.03 -0.06 0.00 -1.68 0.00 0.00 37.83 32.05 1x4r s LYS 8 CO 0.00 -1.22 1.66 -1.54 -0.76 0.00 0.00 175.35 173.49 1x4r s SER 9 N 1.62 6.65 -0.21 2.83 1.04 -1.26 -4.99 113.70 119.39 1x4r s SER 9 Ca 0.15 2.31 -0.08 0.00 0.48 0.00 0.00 55.95 58.81 1x4r s SER 9 Cb -0.18 -2.54 -0.04 0.00 0.10 0.00 0.00 66.02 63.36 1x4r s SER 9 CO -0.05 -0.91 0.09 -0.63 0.98 0.00 0.00 173.24 172.72 1x4r s ILE 10 N 3.69 4.84 0.68 -1.02 1.01 -1.26 -5.02 121.20 124.12 1x4r s ILE 10 Ca 0.74 -0.01 -0.17 0.00 0.00 0.00 0.00 60.65 61.21 1x4r s ILE 10 Cb -0.35 -3.22 -0.00 0.00 0.01 0.00 0.00 42.46 38.90 1x4r s ILE 10 CO 0.31 0.41 1.16 -2.11 0.00 0.00 0.00 174.94 174.70 1x4r n ARG 11 N 4.00 0.83 -0.09 2.79 0.00 -1.26 -4.98 116.66 117.94 1x4r n ARG 11 Ca -0.16 0.34 -0.13 0.00 -0.00 0.00 0.00 57.85 57.90 1x4r n ARG 11 Cb 0.52 -2.39 -0.04 0.00 -0.00 0.00 0.00 32.46 30.55 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 -1.84 1.89 -0.04 2.89 4.32 -1.26 -4.88 117.00 118.08 1x4r n LEU 12 Ca 0.15 0.32 -0.06 0.00 -0.02 0.00 0.00 56.01 56.40 1x4r n LEU 12 Cb 0.49 -0.73 -0.04 0.00 -1.62 0.00 0.00 43.42 41.51 1x4r n LEU 12 CO 0.48 -0.12 -0.77 0.00 -1.22 0.00 0.00 177.39 175.75 1x4r n ALA 13 N -4.37 1.82 -3.09 -1.18 0.00 -1.26 -5.04 120.51 107.39 1x4r n ALA 13 Ca -0.21 -0.36 -0.13 0.00 0.00 0.00 0.00 53.44 52.73 1x4r n ALA 13 Cb 0.57 0.30 0.05 0.00 0.00 0.00 0.00 19.45 20.37 1x4r n ALA 13 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1x4r n LYS 14 N -2.73 -4.64 -0.01 0.00 4.81 -1.26 -4.96 118.16 109.37 1x4r n LYS 14 Ca -0.15 0.50 -0.19 0.00 -0.87 0.00 0.00 58.31 57.60 1x4r n LYS 14 Cb 0.66 -4.55 -0.14 0.00 0.02 0.00 0.00 35.03 31.03 1x4r n LYS 14 CO 0.00 0.00 0.00 1.05 1.17 0.00 0.00 177.40 179.62 1x4r h GLU 15 N -1.52 0.18 -1.73 1.64 4.11 -2.03 -3.32 114.58 111.91 1x4r h GLU 15 Ca -0.35 -0.31 0.50 0.00 0.07 0.00 0.00 59.36 59.28 1x4r h GLU 15 Cb 1.22 0.11 -0.07 0.00 0.50 0.00 0.00 28.75 30.51 1x4r h GLU 15 CO 0.33 1.15 1.35 1.57 0.07 0.00 0.00 179.01 183.48 1x4r h LYS 16 N -0.56 0.00 -1.19 1.06 2.10 -2.04 0.47 116.57 116.41 1x4r h LYS 16 Ca -0.20 0.00 0.42 0.00 -2.00 0.00 0.00 60.65 58.88 1x4r h LYS 16 Cb 1.51 0.00 -0.13 0.00 -0.90 0.00 0.00 32.23 32.71 1x4r h LYS 16 CO 0.04 0.00 0.75 -1.91 -2.00 0.00 0.00 179.45 176.33 1x4r n GLU 17 N -3.79 -0.04 -0.28 0.07 2.13 -1.25 0.67 120.64 118.15 1x4r n GLU 17 Ca 0.39 1.14 0.08 0.00 0.66 0.00 0.00 57.16 59.43 1x4r n GLU 17 Cb 1.87 -2.22 0.20 0.00 0.27 0.00 0.00 31.44 31.56 1x4r n GLU 17 CO 0.00 0.00 0.00 0.66 -0.41 0.00 0.00 177.13 177.38 1x4r h SER 18 N 0.00 -0.29 0.04 4.31 4.64 -1.19 -0.77 113.55 120.29 1x4r h SER 18 Ca 0.79 0.21 -0.00 0.00 -0.47 0.00 0.00 61.79 62.31 1x4r h SER 18 Cb 2.48 0.35 0.00 0.00 -0.31 0.00 0.00 62.40 64.92 1x4r h SER 18 CO -0.46 -0.19 -0.02 -0.61 -0.87 0.00 0.00 176.83 174.68 1x4r h GLN 19 N 0.12 -0.05 -0.30 4.77 4.15 -0.02 -3.14 115.11 120.65 1x4r h GLN 19 Ca 0.47 0.00 0.03 0.00 0.77 0.00 0.00 58.65 59.92 1x4r h GLN 19 Cb 0.87 0.01 -0.04 0.00 0.21 0.00 0.00 27.48 28.53 1x4r h GLN 19 CO -0.70 0.41 -0.21 0.00 -1.93 0.00 0.00 178.83 176.40 1x4r h ALA 20 N 0.41 -0.29 -0.85 3.38 0.00 -1.14 0.10 119.26 120.86 1x4r h ALA 20 Ca -0.00 0.03 0.22 0.00 0.00 0.00 0.00 54.91 55.15 1x4r h ALA 20 Cb 0.48 1.05 -0.14 0.00 0.00 0.00 0.00 17.79 19.18 1x4r h ALA 20 CO 0.01 -0.43 0.12 -0.44 0.00 0.00 0.00 179.25 178.52 1x4r h ASP 21 N -0.05 -0.19 -1.02 0.00 3.32 -1.45 0.79 116.42 117.82 1x4r h ASP 21 Ca 0.05 0.21 0.26 0.00 0.02 0.00 0.00 57.03 57.57 1x4r h ASP 21 Cb 0.17 0.33 -0.08 0.00 0.22 0.00 0.00 39.33 39.97 1x4r h ASP 21 CO -0.30 -0.20 0.68 0.22 -1.72 0.00 0.00 179.24 177.92 1x4r h TYR 22 N 0.14 0.49 0.00 4.55 3.20 -0.76 -2.05 116.97 122.54 1x4r h TYR 22 Ca 0.51 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 62.39 1x4r h TYR 22 Cb 1.00 -0.14 -0.00 0.00 1.54 0.00 0.00 36.73 39.13 1x4r h TYR 22 CO -0.36 0.07 -0.75 -0.89 -1.64 0.00 0.00 178.16 174.59 1x4r n ILE 23 N -4.51 1.46 -0.34 1.81 5.41 0.23 -4.34 119.36 119.08 1x4r n ILE 23 Ca 0.23 0.18 0.28 0.00 1.00 0.00 0.00 62.75 64.44 1x4r n ILE 23 Cb 0.89 -2.37 0.47 0.00 -0.71 0.00 0.00 39.64 37.92 1x4r n ILE 23 CO 0.00 0.00 0.00 -1.20 0.00 0.00 0.00 176.55 175.35 1x4r n SER 24 N -4.54 0.12 -0.20 4.38 7.64 0.13 -0.46 113.62 120.70 1x4r n SER 24 Ca -0.11 0.88 0.15 0.00 1.01 0.00 0.00 58.87 60.81 1x4r n SER 24 Cb 0.39 -0.44 0.28 0.00 -1.01 0.00 0.00 64.21 63.43 1x4r n SER 24 CO 0.00 0.00 0.00 1.07 -3.01 0.00 0.00 175.04 173.10 1x4r n THR 25 N -3.90 -0.25 -3.96 0.44 5.66 -0.78 -2.96 114.28 108.52 1x4r n THR 25 Ca 0.27 1.25 -0.31 0.00 -3.05 0.00 0.00 64.05 62.21 1x4r n THR 25 Cb 1.09 -1.95 -0.15 0.00 -1.55 0.00 0.00 70.33 67.77 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 -5.13 3.10 -0.01 1.09 -0.85 0.39 -5.09 117.35 110.86 1x4r s TYR 26 Ca -0.06 -2.48 -0.21 0.00 -0.52 0.00 0.00 57.07 53.80 1x4r s TYR 26 Cb 0.19 -2.35 0.04 0.00 0.38 0.00 0.00 41.96 40.22 1x4r s TYR 26 CO 0.46 -0.90 0.45 0.54 -1.52 0.00 0.00 175.55 174.59 1x4r s VAL 27 N 1.14 0.04 -0.02 -3.49 0.11 -1.16 -3.49 120.40 113.53 1x4r s VAL 27 Ca 0.05 -0.32 0.03 0.00 -2.93 0.00 0.00 61.98 58.81 1x4r s VAL 27 Cb -0.19 -0.83 -0.00 0.00 -1.53 0.00 0.00 36.38 33.83 1x4r s VAL 27 CO -0.10 -0.18 -0.12 -0.70 -3.33 0.00 0.00 175.10 170.67 1x4r s GLU 28 N -1.65 1.16 -0.19 1.54 2.56 -0.75 -4.88 118.70 116.49 1x4r s GLU 28 Ca -0.10 -0.42 -0.01 0.00 0.00 0.00 0.00 54.97 54.44 1x4r s GLU 28 Cb -0.02 -1.07 0.05 0.00 2.00 0.00 0.00 34.13 35.09 1x4r s GLU 28 CO 0.04 0.19 -0.03 -1.58 -0.56 0.00 0.00 175.26 173.32 1x4r s TRP 29 N 0.00 1.71 0.15 5.30 0.52 -1.26 -2.00 118.94 123.36 1x4r s TRP 29 Ca -0.01 -1.20 0.11 0.00 0.02 0.00 0.00 56.10 55.02 1x4r s TRP 29 Cb -0.08 -1.31 -0.04 0.00 -1.15 0.00 0.00 33.47 30.89 1x4r s TRP 29 CO 0.00 -0.65 -0.25 -0.65 0.02 0.00 0.00 176.95 175.42 1x4r s GLN 30 N 1.63 1.41 -0.02 4.98 -0.21 -1.16 -2.61 119.66 123.68 1x4r s GLN 30 Ca -0.02 -1.40 0.06 0.00 0.02 0.00 0.00 55.36 54.03 1x4r s GLN 30 Cb -0.17 -1.79 -0.02 0.00 1.00 0.00 0.00 33.01 32.03 1x4r s GLN 30 CO -0.07 0.41 -0.21 1.52 -2.12 0.00 0.00 175.29 174.81 1x4r s TYR 31 N -1.37 2.48 -0.49 0.91 1.13 -0.22 -1.43 117.35 118.36 1x4r s TYR 31 Ca 0.16 -0.33 -0.18 0.00 -1.41 0.00 0.00 57.07 55.31 1x4r s TYR 31 Cb -0.09 -1.54 0.06 0.00 -1.10 0.00 0.00 41.96 39.29 1x4r s TYR 31 CO 0.07 0.07 0.55 0.42 -2.51 0.00 0.00 175.55 174.15 1x4r s ILE 32 N -0.68 4.98 0.89 -3.49 1.09 0.12 -2.07 121.20 122.03 1x4r s ILE 32 Ca 0.11 -0.58 -0.12 0.00 -1.10 0.00 0.00 60.65 58.96 1x4r s ILE 32 Cb -0.10 -4.22 0.12 0.00 -1.06 0.00 0.00 42.46 37.20 1x4r s ILE 32 CO 0.00 -0.70 1.11 -0.62 -0.10 0.00 0.00 174.94 174.64 1x4r s ASP 33 N 2.53 3.69 0.00 3.58 2.15 0.74 -2.85 116.67 126.50 1x4r s ASP 33 Ca 0.12 1.15 0.00 0.00 0.43 0.00 0.00 52.55 54.25 1x4r s ASP 33 Cb -0.20 -1.80 0.00 0.00 -0.30 0.00 0.00 42.92 40.63 1x4r s ASP 33 CO 0.11 -2.46 0.30 0.29 -0.17 0.00 0.00 175.17 173.25 1x4r n LYS 34 N -3.73 0.00 -0.08 4.34 5.02 -1.26 -2.46 118.16 119.99 1x4r n LYS 34 Ca 0.07 0.30 0.08 0.00 -2.02 0.00 0.00 58.31 56.74 1x4r n LYS 34 Cb 0.58 -0.50 0.11 0.00 -0.02 0.00 0.00 35.03 35.19 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 -1.61 2.14 -4.11 4.39 2.85 -1.26 -5.02 115.26 112.63 1x4r n ASN 35 Ca 0.00 -2.81 -0.17 0.00 -0.11 0.00 0.00 54.58 51.49 1x4r n ASN 35 Cb 0.00 -0.33 -0.13 0.00 1.24 0.00 0.00 39.78 40.56 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 -2.35 0.90 -0.37 -1.44 1.09 -1.03 -5.12 121.20 112.88 1x4r s ILE 36 Ca 0.24 -1.01 0.01 0.00 -1.10 0.00 0.00 60.65 58.79 1x4r s ILE 36 Cb 0.21 -0.86 0.10 0.00 -1.06 0.00 0.00 42.46 40.85 1x4r s ILE 36 CO 0.02 -0.13 0.11 -0.89 -0.10 0.00 0.00 174.94 173.95 1x4r s THR 37 N -1.00 2.77 0.46 2.92 2.01 -1.26 0.26 115.64 121.80 1x4r s THR 37 Ca -0.02 -2.14 0.06 0.00 0.31 0.00 0.00 61.69 59.90 1x4r s THR 37 Cb -0.08 -2.93 -0.03 0.00 0.01 0.00 0.00 72.50 69.47 1x4r s THR 37 CO 0.01 -0.59 0.17 -1.10 -0.69 0.00 0.00 174.62 172.42 1x4r s GLN 38 N 1.04 2.20 0.23 4.92 -1.52 -0.88 -4.96 119.66 120.69 1x4r s GLN 38 Ca 0.08 -2.02 0.11 0.00 -1.95 0.00 0.00 55.36 51.58 1x4r s GLN 38 Cb -0.21 -1.88 -0.05 0.00 -0.22 0.00 0.00 33.01 30.66 1x4r s GLN 38 CO -0.06 -0.26 -0.20 0.00 -0.25 0.00 0.00 175.29 174.52 1x4r s PHE 40 N -2.32 1.31 0.95 0.00 0.08 -1.07 -4.87 117.98 112.06 1x4r s PHE 40 Ca 0.25 0.34 -0.14 0.00 0.12 0.00 0.00 56.93 57.50 1x4r s PHE 40 Cb -0.05 -4.00 0.21 0.00 -0.57 0.00 0.00 43.02 38.61 1x4r s PHE 40 CO 0.12 -2.94 1.29 0.34 -0.10 0.00 0.00 175.22 173.93 1x4r s ASP 41 N -4.69 3.09 0.22 1.36 2.15 -1.26 -4.72 116.67 112.81 1x4r s ASP 41 Ca 0.74 0.06 0.01 0.00 0.43 0.00 0.00 52.55 53.79 1x4r s ASP 41 Cb -0.05 -0.07 0.22 0.00 -0.30 0.00 0.00 42.92 42.72 1x4r s ASP 41 CO 0.54 -2.73 1.56 0.07 -0.17 0.00 0.00 175.17 174.43 1x4r h LYS 42 N -1.56 0.38 0.12 4.34 2.10 -1.98 0.50 116.57 120.47 1x4r h LYS 42 Ca -0.42 -0.24 -0.25 0.00 -2.00 0.00 0.00 60.65 57.74 1x4r h LYS 42 Cb 1.22 0.03 0.03 0.00 -0.90 0.00 0.00 32.23 32.61 1x4r h LYS 42 CO 0.34 0.83 -1.04 0.52 -2.00 0.00 0.00 179.45 178.09 1x4r h MET 43 N 0.29 0.49 0.04 0.07 2.86 -2.01 -3.32 114.93 113.35 1x4r h MET 43 Ca 0.00 -0.69 -0.28 0.00 -2.06 0.00 0.00 59.70 56.68 1x4r h MET 43 Cb 1.06 0.23 0.02 0.00 0.06 0.00 0.00 31.60 32.98 1x4r h MET 43 CO 0.09 1.30 -1.11 1.15 1.06 0.00 0.00 176.91 179.40 1x4r h THR 44 N 0.02 1.28 -0.97 2.22 2.02 -1.93 -2.98 112.91 112.57 1x4r h THR 44 Ca -0.16 -2.33 0.29 0.00 0.77 0.00 0.00 66.41 64.98 1x4r h THR 44 Cb 1.76 2.49 -0.14 0.00 -1.74 0.00 0.00 68.15 70.52 1x4r h THR 44 CO 0.20 0.72 0.49 -1.13 0.37 0.00 0.00 175.52 176.17 1x4r h ASN 45 N 0.35 0.42 0.16 4.18 -1.24 -0.12 0.99 115.58 120.32 1x4r h ASN 45 Ca -0.15 0.19 -0.25 0.00 0.71 0.00 0.00 56.30 56.79 1x4r h ASN 45 Cb 1.77 0.15 0.03 0.00 0.73 0.00 0.00 38.32 41.00 1x4r h ASN 45 CO 0.22 -0.11 -1.09 0.00 -1.29 0.00 0.00 177.43 175.16 1x4r h MET 46 N 0.33 0.46 -0.68 6.67 -0.00 -1.65 -3.22 114.93 116.84 1x4r h MET 46 Ca 0.68 -0.71 0.20 0.00 -0.00 0.00 0.00 59.70 59.87 1x4r h MET 46 Cb 1.48 0.25 -0.03 0.00 -0.00 0.00 0.00 31.60 33.30 1x4r h MET 46 CO -0.60 1.32 0.88 0.87 -0.00 0.00 0.00 176.91 179.39 1x4r h LYS 47 N -0.04 0.00 0.00 -0.10 1.57 -0.65 0.19 116.57 117.55 1x4r h LYS 47 Ca -0.18 0.00 -0.17 0.00 -1.87 0.00 0.00 60.65 58.43 1x4r h LYS 47 Cb 1.83 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 34.11 1x4r h LYS 47 CO 0.21 0.00 -0.94 -0.07 -0.57 0.00 0.00 179.45 178.07 1x4r h LEU 48 N 0.00 0.00 -0.56 2.94 3.38 -1.50 -3.34 115.31 116.23 1x4r h LEU 48 Ca 0.32 -0.57 0.07 0.00 0.09 0.00 0.00 57.88 57.79 1x4r h LEU 48 Cb 2.09 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 42.78 1x4r h LEU 48 CO -0.00 1.34 0.23 1.05 0.09 0.00 0.00 178.44 181.14 1x4r h GLU 49 N -1.00 0.42 -0.76 1.13 4.11 -0.75 -0.38 114.58 117.35 1x4r h GLU 49 Ca -0.25 -0.03 0.17 0.00 0.07 0.00 0.00 59.36 59.32 1x4r h GLU 49 Cb 1.18 -0.09 -0.05 0.00 0.50 0.00 0.00 28.75 30.29 1x4r h GLU 49 CO -0.15 0.28 0.51 -0.39 0.07 0.00 0.00 179.01 179.33 1x4r h VAL 50 N 0.43 0.74 0.03 -1.06 -1.51 -1.10 0.12 116.25 113.91 1x4r h VAL 50 Ca 0.27 -0.11 -0.22 0.00 -1.23 0.00 0.00 66.70 65.41 1x4r h VAL 50 Cb 0.28 0.40 -0.02 0.00 -2.13 0.00 0.00 31.29 29.82 1x4r h VAL 50 CO -0.25 0.06 -1.05 0.00 -1.23 0.00 0.00 177.57 175.10 1x4r h ALA 51 N 1.64 0.31 0.00 5.19 0.00 -1.23 -1.52 119.26 123.65 1x4r h ALA 51 Ca 0.38 -0.89 -0.12 0.00 0.00 0.00 0.00 54.91 54.28 1x4r h ALA 51 Cb 1.00 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.66 1x4r h ALA 51 CO -0.10 1.16 -0.57 2.35 0.00 0.00 0.00 179.25 182.09 1x4r h TRP 52 N 0.02 0.00 0.00 0.00 7.01 0.24 -0.03 115.95 123.19 1x4r h TRP 52 Ca -0.04 0.00 -0.29 0.00 2.11 0.00 0.00 58.89 60.67 1x4r h TRP 52 Cb 1.79 0.00 -0.05 0.00 -2.10 0.00 0.00 29.16 28.80 1x4r h TRP 52 CO 0.02 0.57 -1.69 1.63 -2.79 0.00 0.00 178.44 176.17 1x4r n LYS 53 N -3.70 0.63 0.00 2.65 4.76 -0.13 -3.84 118.16 118.53 1x4r n LYS 53 Ca -0.01 0.30 0.00 0.00 -2.87 0.00 0.00 58.31 55.73 1x4r n LYS 53 Cb 0.60 -1.80 0.00 0.00 -1.84 0.00 0.00 35.03 31.99 1x4r n LYS 53 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1x4r n ALA 54 N -2.55 2.48 -3.83 7.82 0.00 -0.58 -4.85 120.51 119.01 1x4r n ALA 54 Ca -0.16 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 52.99 1x4r n ALA 54 Cb 1.05 -1.00 0.04 0.00 0.00 0.00 0.00 19.45 19.53 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 -0.37 -6.05 -1.87 0.00 5.02 -1.19 -4.97 118.16 108.73 1x4r n LYS 55 Ca 0.00 0.65 -0.29 0.00 -2.02 0.00 0.00 58.31 56.65 1x4r n LYS 55 Cb 0.06 -5.56 0.09 0.00 -0.02 0.00 0.00 35.03 29.60 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 -6.50 1.88 -0.20 1.97 -0.14 -0.03 -4.91 119.74 111.82 1x4r s LYS 56 Ca 0.60 0.12 0.13 0.00 -1.36 0.00 0.00 55.97 55.45 1x4r s LYS 56 Cb -0.29 -1.94 -0.21 0.00 -1.68 0.00 0.00 37.83 33.70 1x4r s LYS 56 CO 0.81 -1.65 -0.00 1.17 -0.76 0.00 0.00 175.35 174.91 1x4r n LYS 57 N -3.36 0.85 -3.64 1.68 3.00 -1.26 -4.77 118.16 110.66 1x4r n LYS 57 Ca 0.08 0.03 -0.05 0.00 -0.00 0.00 0.00 58.31 58.36 1x4r n LYS 57 Cb 0.61 -1.48 -0.07 0.00 0.00 0.00 0.00 35.03 34.09 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 -5.56 -0.21 -0.02 3.14 1.47 -1.26 -3.02 116.67 111.20 1x4r s ASP 58 Ca -0.15 0.39 0.08 0.00 1.18 0.00 0.00 52.55 54.05 1x4r s ASP 58 Cb 0.06 0.39 -0.02 0.00 -0.34 0.00 0.00 42.92 43.02 1x4r s ASP 58 CO 0.72 -0.08 -0.25 0.28 0.68 0.00 0.00 175.17 176.51 1x4r s THR 59 N -0.00 2.01 -0.02 2.11 -1.32 0.16 -4.92 115.64 113.66 1x4r s THR 59 Ca 0.06 -1.10 -0.16 0.00 -1.21 0.00 0.00 61.69 59.28 1x4r s THR 59 Cb -0.05 -1.67 -0.05 0.00 -1.51 0.00 0.00 72.50 69.22 1x4r s THR 59 CO -0.11 0.56 0.44 -0.69 -2.21 0.00 0.00 174.62 172.61 1x4r s VAL 60 N -0.60 5.03 0.03 5.08 1.01 -1.26 -0.13 120.40 129.56 1x4r s VAL 60 Ca 0.10 0.91 -0.05 0.00 0.00 0.00 0.00 61.98 62.93 1x4r s VAL 60 Cb -0.10 -3.76 -0.01 0.00 0.00 0.00 0.00 36.38 32.51 1x4r s VAL 60 CO -0.01 0.51 0.09 0.68 0.00 0.00 0.00 175.10 176.37 1x4r s VAL 61 N -0.63 0.12 -0.51 2.92 -7.23 -0.00 -4.94 120.40 110.12 1x4r s VAL 61 Ca 0.25 -0.98 -0.27 0.00 -1.81 0.00 0.00 61.98 59.16 1x4r s VAL 61 Cb -0.17 -0.71 0.03 0.00 0.56 0.00 0.00 36.38 36.09 1x4r s VAL 61 CO 0.13 -0.54 1.07 -1.10 -0.31 0.00 0.00 175.10 174.35 1x4r s GLN 62 N -2.18 3.56 -0.25 4.82 1.11 -1.26 -0.30 119.66 125.15 1x4r s GLN 62 Ca -0.09 0.26 0.03 0.00 0.01 0.00 0.00 55.36 55.57 1x4r s GLN 62 Cb -0.04 -3.96 0.06 0.00 -1.01 0.00 0.00 33.01 28.06 1x4r s GLN 62 CO -0.03 -1.44 -0.11 0.42 0.01 0.00 0.00 175.29 174.15 1x4r s ILE 63 N 4.35 2.10 -0.54 1.08 1.01 0.28 -4.69 121.20 124.78 1x4r s ILE 63 Ca 0.41 -1.56 -0.03 0.00 0.00 0.00 0.00 60.65 59.47 1x4r s ILE 63 Cb -0.09 -2.21 0.00 0.00 0.01 0.00 0.00 42.46 40.18 1x4r s ILE 63 CO 0.27 -0.01 0.47 1.41 0.00 0.00 0.00 174.94 177.09 1x4r n HIS 64 N 4.47 -1.15 -2.24 3.97 8.25 -1.26 -2.97 115.22 124.29 1x4r n HIS 64 Ca -0.14 0.41 -0.18 0.00 -0.26 0.00 0.00 57.72 57.55 1x4r n HIS 64 Cb 0.43 -2.64 -0.02 0.00 1.12 0.00 0.00 29.99 28.87 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 -0.37 -5.22 -3.74 0.41 3.02 -1.26 -4.98 115.26 103.12 1x4r n ASN 65 Ca -0.00 0.04 -0.12 0.00 -0.03 0.00 0.00 54.58 54.47 1x4r n ASN 65 Cb 0.53 -4.30 -0.12 0.00 -0.61 0.00 0.00 39.78 35.27 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 -4.72 0.25 0.18 3.52 -2.07 -1.16 -5.13 119.66 110.52 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 -0.04 -0.10 0.00 -1.09 0.00 0.00 33.01 31.77 1x4r s GLN 66 CO 0.00 -0.13 1.57 0.16 -1.32 0.00 0.00 175.29 175.57 1x4r s ASP 67 N 0.99 6.57 0.11 12.60 -4.77 -1.26 -0.55 116.67 130.35 1x4r s ASP 67 Ca -0.07 2.65 0.06 0.00 -3.30 0.00 0.00 52.55 51.89 1x4r s ASP 67 Cb -0.08 -2.60 -0.04 0.00 -1.09 0.00 0.00 42.92 39.12 1x4r s ASP 67 CO -0.07 -0.83 -0.14 -0.36 0.70 0.00 0.00 175.17 174.47 1x4r s PHE 68 N 1.02 1.40 -0.36 2.11 0.40 0.59 -4.75 117.98 118.38 1x4r s PHE 68 Ca 0.69 -0.53 -0.09 0.00 -0.60 0.00 0.00 56.93 56.40 1x4r s PHE 68 Cb -0.44 -0.74 0.03 0.00 0.51 0.00 0.00 43.02 42.38 1x4r s PHE 68 CO 0.33 0.14 0.17 0.99 0.70 0.00 0.00 175.22 177.54 1x4r s THR 69 N -1.95 4.28 -0.44 0.64 2.01 0.37 -0.82 115.64 119.72 1x4r s THR 69 Ca 0.07 -0.97 -0.19 0.00 0.31 0.00 0.00 61.69 60.91 1x4r s THR 69 Cb -0.06 -3.41 0.03 0.00 0.01 0.00 0.00 72.50 69.07 1x4r s THR 69 CO 0.03 -0.22 0.56 -0.69 -0.69 0.00 0.00 174.62 173.60 1x4r s VAL 70 N 1.50 4.94 -0.26 3.82 1.01 0.82 -1.22 120.40 131.01 1x4r s VAL 70 Ca 0.01 -0.15 -0.23 0.00 0.00 0.00 0.00 61.98 61.61 1x4r s VAL 70 Cb -0.19 -4.15 -0.01 0.00 0.00 0.00 0.00 36.38 32.03 1x4r s VAL 70 CO 0.05 -0.55 0.77 -0.62 0.00 0.00 0.00 175.10 174.75 1x4r s ASP 71 N 2.00 6.73 0.09 3.32 -1.08 -0.52 -0.66 116.67 126.54 1x4r s ASP 71 Ca 0.17 0.87 -0.14 0.00 -0.52 0.00 0.00 52.55 52.93 1x4r s ASP 71 Cb -0.16 -2.40 -0.16 0.00 -1.46 0.00 0.00 42.92 38.74 1x4r s ASP 71 CO 0.16 -0.50 1.30 -0.07 0.52 0.00 0.00 175.17 176.58 1x4r h LEU 72 N 9.17 0.87 -0.75 -1.34 3.38 -1.86 1.10 115.31 125.90 1x4r h LEU 72 Ca -0.24 -0.62 0.12 0.00 0.09 0.00 0.00 57.88 57.22 1x4r h LEU 72 Cb 1.10 -0.26 -0.13 0.00 0.09 0.00 0.00 40.66 41.46 1x4r h LEU 72 CO 0.85 1.35 -0.38 -1.28 0.09 0.00 0.00 178.44 179.07 1x4r h SER 73 N 0.45 -1.37 0.03 -0.43 0.87 -1.86 -2.25 113.55 109.00 1x4r h SER 73 Ca -0.04 0.26 0.00 0.00 -1.23 0.00 0.00 61.79 60.78 1x4r h SER 73 Cb 1.32 0.68 0.00 0.00 -0.44 0.00 0.00 62.40 63.96 1x4r h SER 73 CO 0.14 -0.30 -1.91 1.07 -0.53 0.00 0.00 176.83 175.31 1x4r n THR 74 N -5.43 0.02 -2.58 2.23 5.66 -1.24 -4.89 114.28 108.04 1x4r n THR 74 Ca 0.06 -0.47 -0.07 0.00 -3.05 0.00 0.00 64.05 60.51 1x4r n THR 74 Cb 0.37 0.05 0.04 0.00 -1.55 0.00 0.00 70.33 69.23 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 -2.23 -2.16 -3.83 1.09 4.13 0.37 -4.91 115.26 107.73 1x4r n ASN 75 Ca -0.03 -0.27 -0.13 0.00 1.68 0.00 0.00 54.58 55.83 1x4r n ASN 75 Cb 0.55 -2.47 -0.15 0.00 -1.54 0.00 0.00 39.78 36.18 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 0.12 3.41 2.01 -0.58 0.12 115.64 117.54 1x4r s THR 76 Ca 0.01 0.09 -0.10 0.00 0.31 0.00 0.00 61.69 62.00 1x4r s THR 76 Cb -0.00 -0.05 -0.06 0.00 0.01 0.00 0.00 72.50 72.39 1x4r s THR 76 CO 0.31 0.04 0.46 0.00 -0.69 0.00 0.00 174.62 174.73 1x4r s ALA 77 N 0.46 3.67 -0.03 7.40 0.00 0.20 -1.44 121.76 132.02 1x4r s ALA 77 Ca -0.04 -0.32 -0.11 0.00 0.00 0.00 0.00 51.96 51.50 1x4r s ALA 77 Cb -0.05 -2.35 0.02 0.00 0.00 0.00 0.00 23.12 20.74 1x4r s ALA 77 CO -0.01 0.54 0.24 0.99 0.00 0.00 0.00 175.76 177.52 1x4r s THR 78 N -1.50 0.05 0.04 0.00 2.01 -0.35 -0.98 115.64 114.91 1x4r s THR 78 Ca 0.37 -0.44 0.00 0.00 0.31 0.00 0.00 61.69 61.94 1x4r s THR 78 Cb -0.14 -0.50 -0.03 0.00 0.01 0.00 0.00 72.50 71.85 1x4r s THR 78 CO 0.19 -0.24 -0.04 0.00 -0.69 0.00 0.00 174.62 173.84 1x4r s ALA 79 N -1.00 0.40 -2.00 7.40 0.00 -0.92 -0.48 121.76 125.15 1x4r s ALA 79 Ca -0.11 -0.85 0.11 0.00 0.00 0.00 0.00 51.96 51.11 1x4r s ALA 79 Cb -0.05 0.16 0.63 0.00 0.00 0.00 0.00 23.12 23.85 1x4r s ALA 79 CO 0.02 -0.19 1.07 -0.35 0.00 0.00 0.00 175.76 176.32 1x4r n PRO 80 N 1.05 0.49 0.03 0.00 -0.04 -1.26 -2.61 135.00 132.66 1x4r n PRO 80 Ca -0.20 0.00 -0.18 0.00 -0.04 0.00 0.00 63.50 63.07 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 0.24 0.00 0.54 1.08 -1.95 -3.48 115.11 111.54 1x4r h GLN 81 Ca 0.00 -0.41 0.00 0.00 -1.45 0.00 0.00 58.65 56.79 1x4r h GLN 81 Cb 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 27.48 27.58 1x4r h GLN 81 CO 0.00 1.09 0.00 0.41 -0.95 0.00 0.00 178.83 179.38 1x4r n GLY 82 N 1.81 1.04 2.93 3.46 0.00 -1.07 -5.15 105.19 108.21 1x4r n GLY 82 Ca -0.24 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.63 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 0.33 -0.00 1.61 1.11 -1.26 -5.04 119.66 116.41 1x4r s GLN 83 Ca 0.00 -0.13 -0.00 0.00 0.01 0.00 0.00 55.36 55.23 1x4r s GLN 83 Cb 0.00 -0.33 -0.00 0.00 -1.01 0.00 0.00 33.01 31.67 1x4r s GLN 83 CO 0.00 0.07 0.01 0.95 0.01 0.00 0.00 175.29 176.33 1x4r s THR 84 N -0.03 0.01 0.33 -0.19 -4.23 -1.26 -2.18 115.64 108.09 1x4r s THR 84 Ca 0.01 -0.09 0.03 0.00 -1.18 0.00 0.00 61.69 60.46 1x4r s THR 84 Cb -0.02 -0.05 -0.04 0.00 1.34 0.00 0.00 72.50 73.73 1x4r s THR 84 CO -0.00 -0.05 0.13 -0.36 -0.54 0.00 0.00 174.62 173.80 1x4r s PHE 85 N -0.14 1.68 -0.16 3.99 0.08 -0.16 -4.63 117.98 118.64 1x4r s PHE 85 Ca -0.02 -1.28 0.01 0.00 0.12 0.00 0.00 56.93 55.76 1x4r s PHE 85 Cb -0.01 -0.98 0.01 0.00 -0.57 0.00 0.00 43.02 41.46 1x4r s PHE 85 CO -0.00 -0.39 -0.17 0.99 -0.10 0.00 0.00 175.22 175.55 1x4r s THR 86 N -3.49 2.42 -0.09 0.64 2.01 -1.13 0.59 115.64 116.59 1x4r s THR 86 Ca 0.33 -0.84 -0.11 0.00 0.31 0.00 0.00 61.69 61.38 1x4r s THR 86 Cb 0.05 -2.01 -0.05 0.00 0.01 0.00 0.00 72.50 70.50 1x4r s THR 86 CO 0.16 0.52 0.26 0.68 -0.69 0.00 0.00 174.62 175.55 1x4r s VAL 87 N 0.97 5.30 -0.02 3.82 -7.23 0.12 0.10 120.40 123.46 1x4r s VAL 87 Ca -0.03 0.48 0.05 0.00 -1.81 0.00 0.00 61.98 60.68 1x4r s VAL 87 Cb -0.15 -3.55 -0.01 0.00 0.56 0.00 0.00 36.38 33.23 1x4r s VAL 87 CO -0.04 0.55 -0.18 0.00 -0.31 0.00 0.00 175.10 175.13 1x4r s GLN 88 N -0.69 1.52 -0.20 4.82 -2.07 -0.51 -4.67 119.66 117.86 1x4r s GLN 88 Ca 0.18 -0.64 -0.06 0.00 -1.82 0.00 0.00 55.36 53.01 1x4r s GLN 88 Cb -0.14 -1.45 -0.03 0.00 -1.09 0.00 0.00 33.01 30.30 1x4r s GLN 88 CO 0.07 0.37 0.03 0.50 -1.32 0.00 0.00 175.29 174.94 1x4r s ARG 89 N -0.36 3.76 -0.03 9.60 3.52 -1.26 -2.97 118.95 131.22 1x4r s ARG 89 Ca 0.05 -0.45 0.06 0.00 -0.13 0.00 0.00 55.73 55.27 1x4r s ARG 89 Cb -0.08 -3.16 -0.01 0.00 -1.56 0.00 0.00 34.95 30.14 1x4r s ARG 89 CO -0.00 0.09 -0.21 -0.51 -0.81 0.00 0.00 175.30 173.86 1x4r s LEU 90 N 0.83 2.02 -0.56 -0.88 1.02 -0.85 -5.02 118.68 115.24 1x4r s LEU 90 Ca 0.02 -0.40 -0.21 0.00 0.02 0.00 0.00 54.13 53.57 1x4r s LEU 90 Cb -0.14 -1.11 0.07 0.00 0.02 0.00 0.00 46.19 45.03 1x4r s LEU 90 CO 0.02 0.24 0.77 -0.69 0.02 0.00 0.00 176.35 176.71 1x4r s VAL 91 N -0.35 4.66 0.54 -1.59 1.01 -1.26 -1.81 120.40 121.60 1x4r s VAL 91 Ca 0.04 -0.43 -0.06 0.00 0.00 0.00 0.00 61.98 61.54 1x4r s VAL 91 Cb -0.10 -4.46 -0.01 0.00 0.00 0.00 0.00 36.38 31.81 1x4r s VAL 91 CO 0.00 -1.07 0.85 -0.54 0.00 0.00 0.00 175.10 174.35 1x4r s LYS 92 N 3.18 3.18 -0.63 2.72 -0.14 -1.23 -4.37 119.74 122.46 1x4r s LYS 92 Ca 0.19 0.08 -0.04 0.00 -1.36 0.00 0.00 55.97 54.83 1x4r s LYS 92 Cb -0.19 -2.32 0.00 0.00 -1.68 0.00 0.00 37.83 33.65 1x4r s LYS 92 CO 0.12 -0.49 0.55 0.00 -0.76 0.00 0.00 175.35 174.77 1x4r n ALA 93 N -2.45 -0.62 -3.65 5.17 0.00 -1.26 -4.64 120.51 113.07 1x4r n ALA 93 Ca 0.03 0.18 0.00 0.00 0.00 0.00 0.00 53.44 53.65 1x4r n ALA 93 Cb 0.57 -2.81 -0.06 0.00 0.00 0.00 0.00 19.45 17.14 1x4r n ALA 93 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1x4r s SER 94 N -3.16 -0.23 -0.26 0.00 0.15 -1.26 -5.09 113.70 103.84 1x4r s SER 94 Ca 0.27 0.38 -0.26 0.00 0.70 0.00 0.00 55.95 57.03 1x4r s SER 94 Cb -0.12 1.04 0.14 0.00 -1.71 0.00 0.00 66.02 65.37 1x4r s SER 94 CO 0.34 -0.06 1.09 -0.83 1.20 0.00 0.00 173.24 174.98 1x4r s GLY 95 N 1.08 -0.10 0.63 9.45 0.00 -1.26 -5.02 107.32 112.10 1x4r s GLY 95 Ca -0.07 2.67 -0.16 0.00 0.00 0.00 0.00 44.72 47.15 1x4r s GLY 95 CO -0.12 1.66 1.12 2.56 0.00 0.00 0.00 173.10 178.31 1x4r s PRO 96 N -0.12 2.95 -1.56 2.90 0.04 -1.26 -3.53 135.00 134.42 1x4r s PRO 96 Ca 0.03 1.45 -0.12 0.00 0.04 0.00 0.00 61.00 62.40 1x4r s PRO 96 Cb -0.04 -1.97 0.09 0.00 0.04 0.00 0.00 34.50 32.63 1x4r s PRO 96 CO -0.06 -1.14 0.77 0.45 0.04 0.00 0.00 177.00 177.06 1x4r n SER 97 N -2.12 -3.02 -3.94 6.66 2.88 -1.26 -4.92 113.62 107.90 1x4r n SER 97 Ca 0.11 -0.92 -0.30 0.00 -1.33 0.00 0.00 58.87 56.43 1x4r n SER 97 Cb 0.52 -3.28 -0.12 0.00 -0.75 0.00 0.00 64.21 60.57 1x4r n SER 97 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 1x4r s SER 98 N -3.60 4.79 0.00 -3.46 0.15 -1.23 -5.30 113.70 105.04 1x4r s SER 98 Ca 0.51 -3.56 0.00 0.00 0.70 0.00 0.00 55.95 53.60 1x4r s SER 98 Cb -0.27 -1.67 0.00 0.00 -1.71 0.00 0.00 66.02 62.37 1x4r s SER 98 CO 0.88 -0.15 0.38 0.61 1.20 0.00 0.00 173.24 176.17