#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 2.65 0.05 1.61 0.15 -1.26 -5.02 113.70 111.88 1x4r s SER 2 Ca 0.00 -0.48 -0.20 0.00 0.70 0.00 0.00 55.95 55.97 1x4r s SER 2 Cb 0.00 -1.20 -0.13 0.00 -1.71 0.00 0.00 66.02 62.98 1x4r s SER 2 CO 0.00 0.02 1.37 0.77 1.20 0.00 0.00 173.24 176.60 1x4r h SER 3 N 7.51 0.42 -4.92 5.45 4.64 -2.14 -3.50 113.55 121.01 1x4r h SER 3 Ca -0.33 -0.46 0.00 0.00 -0.47 0.00 0.00 61.79 60.53 1x4r h SER 3 Cb 1.17 -0.12 0.00 0.00 -0.31 0.00 0.00 62.40 63.14 1x4r h SER 3 CO 0.51 0.80 0.00 0.61 -0.87 0.00 0.00 176.83 177.88 1x4r n GLY 4 N 0.15 -0.97 3.45 -0.77 0.00 -1.26 -5.03 105.19 100.75 1x4r n GLY 4 Ca -0.06 -2.15 -0.29 0.00 0.00 0.00 0.00 46.02 43.52 1x4r n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1x4r s SER 5 N -4.00 0.42 0.22 1.61 1.04 -1.26 -5.02 113.70 106.71 1x4r s SER 5 Ca 0.00 1.18 0.00 0.00 0.48 0.00 0.00 55.95 57.61 1x4r s SER 5 Cb 0.00 -1.78 0.00 0.00 0.10 0.00 0.00 66.02 64.34 1x4r s SER 5 CO 0.00 -4.50 0.00 -0.24 0.98 0.00 0.00 173.24 169.48 1x4r n SER 6 N -5.08 0.20 -3.37 7.02 2.88 -1.26 -5.03 113.62 108.97 1x4r n SER 6 Ca 0.07 0.37 -0.26 0.00 -1.33 0.00 0.00 58.87 57.72 1x4r n SER 6 Cb 0.57 0.18 -0.10 0.00 -0.75 0.00 0.00 64.21 64.11 1x4r n SER 6 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1x4r s GLY 7 N -4.63 1.00 0.00 0.46 0.00 -1.26 -4.93 107.32 97.96 1x4r s GLY 7 Ca 0.00 -2.23 0.23 0.00 0.00 0.00 0.00 44.72 42.72 1x4r s GLY 7 CO 0.00 2.21 1.48 0.58 0.00 0.00 0.00 173.10 177.36 1x4r n LYS 8 N 3.07 2.09 -0.05 2.90 -0.00 -1.26 -4.45 118.16 120.46 1x4r n LYS 8 Ca 0.26 -1.62 -0.05 0.00 -0.00 0.00 0.00 58.31 56.89 1x4r n LYS 8 Cb 0.47 -1.46 -0.02 0.00 -0.00 0.00 0.00 35.03 34.02 1x4r n LYS 8 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 1x4r n SER 9 N 0.87 1.21 -4.30 -5.58 3.41 -1.26 -4.93 113.62 103.04 1x4r n SER 9 Ca 0.17 0.20 -0.57 0.00 -0.26 0.00 0.00 58.87 58.41 1x4r n SER 9 Cb 0.47 -0.62 -0.11 0.00 -0.26 0.00 0.00 64.21 63.69 1x4r n SER 9 CO 0.00 0.00 0.00 -0.38 -0.16 0.00 0.00 175.04 174.50 1x4r n ILE 10 N -3.72 0.04 -0.80 -1.33 5.41 -1.26 -4.85 119.36 112.86 1x4r n ILE 10 Ca -0.08 -0.06 -0.34 0.00 1.00 0.00 0.00 62.75 63.26 1x4r n ILE 10 Cb 0.31 -0.77 0.12 0.00 -0.71 0.00 0.00 39.64 38.59 1x4r n ILE 10 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 1x4r n ARG 11 N 7.69 -0.85 -3.91 0.38 5.12 -1.26 -5.03 116.66 118.80 1x4r n ARG 11 Ca 0.52 -0.23 -0.10 0.00 -1.93 0.00 0.00 57.85 56.11 1x4r n ARG 11 Cb 0.03 -1.51 -0.11 0.00 -1.16 0.00 0.00 32.46 29.71 1x4r n ARG 11 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 1x4r s LEU 12 N 1.72 1.89 -0.09 0.55 1.43 -1.26 -5.04 118.68 117.88 1x4r s LEU 12 Ca 0.50 -0.25 -0.05 0.00 -1.03 0.00 0.00 54.13 53.30 1x4r s LEU 12 Cb -0.09 0.33 -0.17 0.00 0.03 0.00 0.00 46.19 46.29 1x4r s LEU 12 CO 0.68 -0.26 3.28 0.00 0.23 0.00 0.00 176.35 180.28 1x4r n ALA 13 N 1.88 6.14 0.00 4.21 0.00 -1.26 -3.59 120.51 127.88 1x4r n ALA 13 Ca -0.21 -1.87 0.00 0.00 0.00 0.00 0.00 53.44 51.36 1x4r n ALA 13 Cb 0.56 -2.14 0.00 0.00 0.00 0.00 0.00 19.45 17.87 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 2.05 0.00 0.09 0.00 4.81 -1.26 -4.72 118.16 119.13 1x4r n LYS 14 Ca 0.40 0.00 -0.07 0.00 -0.87 0.00 0.00 58.31 57.77 1x4r n LYS 14 Cb 0.80 -0.68 0.02 0.00 0.02 0.00 0.00 35.03 35.19 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 0.00 0.14 0.00 1.64 4.11 -2.01 -3.10 114.58 115.35 1x4r h GLU 15 Ca 0.00 -0.14 -0.05 0.00 0.07 0.00 0.00 59.36 59.24 1x4r h GLU 15 Cb 0.38 0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.66 1x4r h GLU 15 CO 0.00 0.89 -0.23 0.87 0.07 0.00 0.00 179.01 180.60 1x4r h LYS 16 N 0.08 0.00 -1.70 1.06 1.57 -1.88 -3.15 116.57 112.55 1x4r h LYS 16 Ca -0.03 0.00 0.50 0.00 -1.87 0.00 0.00 60.65 59.25 1x4r h LYS 16 Cb 1.44 0.00 -0.08 0.00 0.08 0.00 0.00 32.23 33.66 1x4r h LYS 16 CO 0.12 0.23 1.21 0.93 -0.57 0.00 0.00 179.45 181.37 1x4r h GLU 17 N 0.00 0.02 -1.23 3.15 5.08 -1.82 0.23 114.58 120.00 1x4r h GLU 17 Ca -0.00 -0.00 0.42 0.00 -1.00 0.00 0.00 59.36 58.77 1x4r h GLU 17 Cb 0.74 -0.00 -0.14 0.00 0.50 0.00 0.00 28.75 29.85 1x4r h GLU 17 CO 0.03 0.01 0.77 0.77 -1.00 0.00 0.00 179.01 179.59 1x4r h SER 18 N 0.02 0.29 0.75 1.42 0.02 -1.78 0.26 113.55 114.54 1x4r h SER 18 Ca 0.84 0.16 -0.04 0.00 -0.84 0.00 0.00 61.79 61.92 1x4r h SER 18 Cb 3.26 0.15 0.01 0.00 0.14 0.00 0.00 62.40 65.95 1x4r h SER 18 CO -0.09 -0.21 -0.36 -0.61 -1.14 0.00 0.00 176.83 174.42 1x4r h GLN 19 N 0.11 -0.97 -0.51 3.45 -0.00 -0.84 0.40 115.11 116.75 1x4r h GLN 19 Ca 0.81 0.07 0.00 0.00 -0.00 0.00 0.00 58.65 59.53 1x4r h GLN 19 Cb 2.39 0.22 -0.03 0.00 0.00 0.00 0.00 27.48 30.07 1x4r h GLN 19 CO -0.49 -0.63 0.33 0.00 0.00 0.00 0.00 178.83 178.04 1x4r h ALA 20 N -1.05 1.62 -0.22 3.38 0.00 -0.99 -2.21 119.26 119.78 1x4r h ALA 20 Ca -0.10 -0.04 -0.14 0.00 0.00 0.00 0.00 54.91 54.63 1x4r h ALA 20 Cb 0.79 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.38 1x4r h ALA 20 CO 0.17 0.35 -0.40 -0.44 0.00 0.00 0.00 179.25 178.93 1x4r h ASP 21 N 0.70 0.73 0.09 0.00 3.32 -0.52 0.87 116.42 121.60 1x4r h ASP 21 Ca 0.19 -0.54 -0.01 0.00 0.02 0.00 0.00 57.03 56.69 1x4r h ASP 21 Cb -0.06 -0.21 -0.00 0.00 0.22 0.00 0.00 39.33 39.28 1x4r h ASP 21 CO -0.04 1.13 -0.05 0.22 -1.72 0.00 0.00 179.24 178.78 1x4r h TYR 22 N 0.35 0.00 0.00 4.55 3.20 0.29 -2.78 116.97 122.58 1x4r h TYR 22 Ca 0.01 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.88 1x4r h TYR 22 Cb 1.00 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.27 1x4r h TYR 22 CO 0.09 0.05 -0.40 0.82 -1.64 0.00 0.00 178.16 177.08 1x4r h ILE 23 N 0.00 0.00 -0.78 1.81 2.04 -1.29 -3.38 117.51 115.90 1x4r h ILE 23 Ca -0.00 -0.83 0.32 0.00 1.00 0.00 0.00 64.86 65.35 1x4r h ILE 23 Cb 0.11 0.00 -0.14 0.00 -0.74 0.00 0.00 36.82 36.05 1x4r h ILE 23 CO 0.01 0.00 0.39 -1.20 0.00 0.00 0.00 178.15 177.34 1x4r n SER 24 N -4.23 0.24 -0.25 1.72 7.64 0.29 -0.12 113.62 118.91 1x4r n SER 24 Ca -0.06 1.31 0.08 0.00 1.01 0.00 0.00 58.87 61.21 1x4r n SER 24 Cb 0.21 -0.62 0.16 0.00 -1.01 0.00 0.00 64.21 62.94 1x4r n SER 24 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1x4r n THR 25 N -4.80 -0.29 -3.88 0.44 -2.24 -1.05 -3.14 114.28 99.31 1x4r n THR 25 Ca 0.29 1.56 -0.34 0.00 -2.27 0.00 0.00 64.05 63.29 1x4r n THR 25 Cb 0.97 -2.23 -0.13 0.00 -2.10 0.00 0.00 70.33 66.84 1x4r n THR 25 CO 0.00 0.00 0.00 -0.72 -0.57 0.00 0.00 175.07 173.78 1x4r s TYR 26 N -5.72 3.53 0.02 4.78 -0.85 0.83 -5.07 117.35 114.86 1x4r s TYR 26 Ca -0.10 -2.41 -0.19 0.00 -0.52 0.00 0.00 57.07 53.85 1x4r s TYR 26 Cb 0.20 -2.80 0.04 0.00 0.38 0.00 0.00 41.96 39.78 1x4r s TYR 26 CO 0.54 -0.92 0.42 0.54 -1.52 0.00 0.00 175.55 174.62 1x4r s VAL 27 N 1.11 0.05 -0.02 -3.49 0.11 -1.19 -3.75 120.40 113.22 1x4r s VAL 27 Ca 0.04 -0.40 0.02 0.00 -2.93 0.00 0.00 61.98 58.71 1x4r s VAL 27 Cb -0.21 -0.87 0.00 0.00 -1.53 0.00 0.00 36.38 33.77 1x4r s VAL 27 CO -0.04 -0.22 -0.07 -0.70 -3.33 0.00 0.00 175.10 170.73 1x4r s GLU 28 N -2.03 0.75 -0.11 1.54 2.56 0.11 -4.83 118.70 116.70 1x4r s GLU 28 Ca -0.08 -0.23 0.00 0.00 0.00 0.00 0.00 54.97 54.66 1x4r s GLU 28 Cb -0.02 -0.73 0.02 0.00 2.00 0.00 0.00 34.13 35.41 1x4r s GLU 28 CO 0.01 0.09 -0.09 -1.58 -0.56 0.00 0.00 175.26 173.12 1x4r s TRP 29 N 0.20 1.58 0.09 5.30 0.52 -1.26 -1.41 118.94 123.95 1x4r s TRP 29 Ca -0.03 -0.78 0.06 0.00 0.02 0.00 0.00 56.10 55.37 1x4r s TRP 29 Cb -0.07 -1.27 -0.03 0.00 -1.15 0.00 0.00 33.47 30.95 1x4r s TRP 29 CO 0.00 -0.51 -0.15 -0.65 0.02 0.00 0.00 176.95 175.66 1x4r s GLN 30 N 1.54 0.91 -0.04 4.98 -0.21 -1.16 -2.77 119.66 122.90 1x4r s GLN 30 Ca 0.02 -1.04 0.05 0.00 0.02 0.00 0.00 55.36 54.42 1x4r s GLN 30 Cb -0.13 -0.94 -0.02 0.00 1.00 0.00 0.00 33.01 32.92 1x4r s GLN 30 CO -0.07 0.21 -0.19 1.52 -2.12 0.00 0.00 175.29 174.64 1x4r s TYR 31 N -1.40 2.56 -0.49 0.91 1.13 -0.32 -1.42 117.35 118.33 1x4r s TYR 31 Ca 0.01 -0.30 -0.18 0.00 -1.41 0.00 0.00 57.07 55.19 1x4r s TYR 31 Cb -0.09 -1.59 0.05 0.00 -1.10 0.00 0.00 41.96 39.23 1x4r s TYR 31 CO 0.03 0.07 0.56 0.42 -2.51 0.00 0.00 175.55 174.12 1x4r s ILE 32 N -0.62 4.97 0.88 -3.49 1.09 0.12 -2.19 121.20 121.96 1x4r s ILE 32 Ca 0.09 -0.56 -0.12 0.00 -1.10 0.00 0.00 60.65 58.97 1x4r s ILE 32 Cb -0.11 -4.23 0.12 0.00 -1.06 0.00 0.00 42.46 37.19 1x4r s ILE 32 CO 0.00 -0.70 1.11 -0.62 -0.10 0.00 0.00 174.94 174.63 1x4r s ASP 33 N 2.53 3.70 0.00 3.58 2.15 0.72 -2.90 116.67 126.44 1x4r s ASP 33 Ca 0.13 1.17 0.00 0.00 0.43 0.00 0.00 52.55 54.28 1x4r s ASP 33 Cb -0.20 -1.83 0.00 0.00 -0.30 0.00 0.00 42.92 40.59 1x4r s ASP 33 CO 0.11 -2.46 0.40 0.29 -0.17 0.00 0.00 175.17 173.35 1x4r n LYS 34 N -3.73 0.00 -0.12 4.34 5.02 -1.26 -2.44 118.16 119.97 1x4r n LYS 34 Ca 0.07 0.40 0.08 0.00 -2.02 0.00 0.00 58.31 56.84 1x4r n LYS 34 Cb 0.57 -0.63 0.11 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 -2.10 1.98 -4.13 4.39 5.15 -1.26 -5.03 115.26 114.25 1x4r n ASN 35 Ca 0.00 -2.84 -0.17 0.00 -0.60 0.00 0.00 54.58 50.97 1x4r n ASN 35 Cb 0.00 -0.36 -0.12 0.00 -0.53 0.00 0.00 39.78 38.77 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 -2.32 0.92 -0.38 -1.44 1.09 -1.02 -5.12 121.20 112.93 1x4r s ILE 36 Ca 0.25 -1.16 0.04 0.00 -1.10 0.00 0.00 60.65 58.68 1x4r s ILE 36 Cb 0.22 -0.90 0.11 0.00 -1.06 0.00 0.00 42.46 40.82 1x4r s ILE 36 CO 0.02 -0.23 0.10 -0.89 -0.10 0.00 0.00 174.94 173.85 1x4r s THR 37 N -1.20 2.41 0.48 2.92 2.01 -1.26 0.26 115.64 121.26 1x4r s THR 37 Ca -0.04 -2.54 0.05 0.00 0.31 0.00 0.00 61.69 59.48 1x4r s THR 37 Cb -0.09 -2.75 -0.01 0.00 0.01 0.00 0.00 72.50 69.65 1x4r s THR 37 CO 0.01 -0.65 0.22 -1.10 -0.69 0.00 0.00 174.62 172.41 1x4r s GLN 38 N 0.66 2.23 0.25 4.92 -0.21 -0.93 -4.97 119.66 121.61 1x4r s GLN 38 Ca 0.12 -2.03 0.09 0.00 0.02 0.00 0.00 55.36 53.57 1x4r s GLN 38 Cb -0.21 -1.92 -0.05 0.00 1.00 0.00 0.00 33.01 31.83 1x4r s GLN 38 CO -0.06 -0.34 -0.15 0.00 -2.12 0.00 0.00 175.29 172.61 1x4r s PHE 40 N -2.78 3.48 1.06 0.00 0.08 -1.12 -4.87 117.98 113.85 1x4r s PHE 40 Ca 0.27 1.14 -0.12 0.00 0.12 0.00 0.00 56.93 58.33 1x4r s PHE 40 Cb -0.02 -2.84 0.23 0.00 -0.57 0.00 0.00 43.02 39.82 1x4r s PHE 40 CO 0.11 -0.87 1.07 -0.51 -0.10 0.00 0.00 175.22 174.91 1x4r s ASP 41 N -4.26 1.86 0.58 1.36 1.11 -1.26 -4.57 116.67 111.49 1x4r s ASP 41 Ca 0.56 1.60 0.36 0.00 0.18 0.00 0.00 52.55 55.25 1x4r s ASP 41 Cb -0.11 -2.29 1.77 0.00 1.07 0.00 0.00 42.92 43.36 1x4r s ASP 41 CO 0.52 -3.67 2.15 0.07 1.18 0.00 0.00 175.17 175.42 1x4r h LYS 42 N -2.26 0.00 0.14 8.23 -0.00 -1.99 0.31 116.57 120.99 1x4r h LYS 42 Ca -0.56 0.00 -0.35 0.00 -0.00 0.00 0.00 60.65 59.74 1x4r h LYS 42 Cb 1.31 0.00 -0.01 0.00 -0.00 0.00 0.00 32.23 33.53 1x4r h LYS 42 CO 0.50 0.04 -1.85 0.00 -0.00 0.00 0.00 179.45 178.14 1x4r h MET 43 N 0.00 0.29 0.05 0.07 -0.00 -2.03 -3.38 114.93 109.93 1x4r h MET 43 Ca -0.00 -0.50 -0.26 0.00 -0.00 0.00 0.00 59.70 58.95 1x4r h MET 43 Cb 0.28 0.19 0.01 0.00 -0.00 0.00 0.00 31.60 32.08 1x4r h MET 43 CO 0.00 1.19 -1.08 1.15 -0.00 0.00 0.00 176.91 178.18 1x4r h THR 44 N 0.08 1.37 -1.00 -0.10 2.02 -1.82 -3.24 112.91 110.22 1x4r h THR 44 Ca -0.37 -2.51 0.38 0.00 0.77 0.00 0.00 66.41 64.69 1x4r h THR 44 Cb 2.06 2.55 -0.17 0.00 -1.74 0.00 0.00 68.15 70.85 1x4r h THR 44 CO 0.13 0.75 0.54 -1.13 0.37 0.00 0.00 175.52 176.18 1x4r h ASN 45 N 0.24 0.37 0.11 4.18 -1.24 -0.57 0.50 115.58 119.17 1x4r h ASN 45 Ca -0.12 0.24 -0.23 0.00 0.71 0.00 0.00 56.30 56.90 1x4r h ASN 45 Cb 1.74 0.23 0.02 0.00 0.73 0.00 0.00 38.32 41.04 1x4r h ASN 45 CO 0.19 -0.34 -0.97 0.00 -1.29 0.00 0.00 177.43 175.03 1x4r h MET 46 N 0.11 0.46 -1.10 6.67 -0.00 -1.75 -3.09 114.93 116.22 1x4r h MET 46 Ca 0.81 -0.65 0.32 0.00 -0.00 0.00 0.00 59.70 60.18 1x4r h MET 46 Cb 2.04 0.22 -0.04 0.00 -0.00 0.00 0.00 31.60 33.81 1x4r h MET 46 CO -0.72 1.28 1.02 0.87 -0.00 0.00 0.00 176.91 179.36 1x4r h LYS 47 N -0.03 0.00 0.00 -0.10 1.57 -0.03 0.21 116.57 118.19 1x4r h LYS 47 Ca -0.15 0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.48 1x4r h LYS 47 Cb 1.70 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.99 1x4r h LYS 47 CO 0.19 0.00 -0.99 -0.07 -0.57 0.00 0.00 179.45 178.01 1x4r h LEU 48 N 0.00 0.00 -0.80 2.94 3.38 -1.50 -3.34 115.31 115.99 1x4r h LEU 48 Ca 0.52 -0.34 0.15 0.00 0.09 0.00 0.00 57.88 58.30 1x4r h LEU 48 Cb 2.56 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 43.22 1x4r h LEU 48 CO -0.01 1.23 0.36 1.05 0.09 0.00 0.00 178.44 181.17 1x4r h GLU 49 N -1.00 0.49 -0.52 1.13 4.11 -0.93 0.19 114.58 118.06 1x4r h GLU 49 Ca -0.23 -0.03 0.07 0.00 0.07 0.00 0.00 59.36 59.24 1x4r h GLU 49 Cb 1.02 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 30.13 1x4r h GLU 49 CO -0.14 0.33 0.35 -0.39 0.07 0.00 0.00 179.01 179.23 1x4r h VAL 50 N 0.51 0.95 0.02 -1.06 -1.51 -0.87 0.70 116.25 114.99 1x4r h VAL 50 Ca 0.44 -0.15 -0.21 0.00 -1.23 0.00 0.00 66.70 65.55 1x4r h VAL 50 Cb 0.67 0.49 -0.02 0.00 -2.13 0.00 0.00 31.29 30.30 1x4r h VAL 50 CO -0.40 0.08 -0.99 0.00 -1.23 0.00 0.00 177.57 175.03 1x4r h ALA 51 N 1.72 0.38 0.00 5.19 0.00 -0.80 -0.62 119.26 125.14 1x4r h ALA 51 Ca 0.23 -0.85 -0.15 0.00 0.00 0.00 0.00 54.91 54.15 1x4r h ALA 51 Cb 0.36 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1x4r h ALA 51 CO -0.06 1.10 -0.70 2.35 0.00 0.00 0.00 179.25 181.94 1x4r h TRP 52 N 0.03 0.00 0.03 0.00 7.01 0.13 0.07 115.95 123.22 1x4r h TRP 52 Ca -0.04 0.00 -0.31 0.00 2.11 0.00 0.00 58.89 60.66 1x4r h TRP 52 Cb 1.71 0.00 -0.04 0.00 -2.10 0.00 0.00 29.16 28.73 1x4r h TRP 52 CO 0.02 0.70 -1.73 0.87 -2.79 0.00 0.00 178.44 175.50 1x4r h LYS 53 N 0.00 0.07 0.00 2.65 1.79 -0.95 -3.32 116.57 116.81 1x4r h LYS 53 Ca -0.01 -0.12 0.00 0.00 -2.18 0.00 0.00 60.65 58.34 1x4r h LYS 53 Cb 1.32 0.05 0.00 0.00 -1.58 0.00 0.00 32.23 32.01 1x4r h LYS 53 CO 0.09 0.70 0.00 0.00 -1.08 0.00 0.00 179.45 179.16 1x4r n ALA 54 N -2.65 2.28 -2.86 3.86 0.00 -0.24 -4.83 120.51 116.07 1x4r n ALA 54 Ca -0.19 -0.08 -0.18 0.00 0.00 0.00 0.00 53.44 52.99 1x4r n ALA 54 Cb 1.05 -1.20 0.03 0.00 0.00 0.00 0.00 19.45 19.33 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 -0.77 -3.94 -1.84 0.00 5.02 -1.21 -4.99 118.16 110.43 1x4r n LYS 55 Ca 0.09 0.74 -0.30 0.00 -2.02 0.00 0.00 58.31 56.82 1x4r n LYS 55 Cb 0.04 -5.23 0.05 0.00 -0.02 0.00 0.00 35.03 29.88 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 -5.46 2.76 -0.13 1.97 -0.14 0.01 -5.01 119.74 113.72 1x4r s LYS 56 Ca 0.24 0.48 0.03 0.00 -1.36 0.00 0.00 55.97 55.37 1x4r s LYS 56 Cb -0.11 -2.01 -0.24 0.00 -1.68 0.00 0.00 37.83 33.80 1x4r s LYS 56 CO 0.30 -1.11 0.32 1.17 -0.76 0.00 0.00 175.35 175.26 1x4r n LYS 57 N -3.06 0.70 -3.57 1.68 3.00 -1.26 -4.76 118.16 110.88 1x4r n LYS 57 Ca 0.07 0.22 -0.13 0.00 -0.00 0.00 0.00 58.31 58.47 1x4r n LYS 57 Cb 0.57 -1.68 -0.06 0.00 0.00 0.00 0.00 35.03 33.86 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 -6.49 -0.48 -0.03 3.14 -4.77 -1.26 -2.61 116.67 104.16 1x4r s ASP 58 Ca -0.18 0.61 0.04 0.00 -3.30 0.00 0.00 52.55 49.72 1x4r s ASP 58 Cb 0.07 0.50 -0.00 0.00 -1.09 0.00 0.00 42.92 42.40 1x4r s ASP 58 CO 0.76 -0.39 -0.14 0.28 0.70 0.00 0.00 175.17 176.39 1x4r s THR 59 N -0.88 1.14 -0.03 2.11 -1.32 0.11 -4.94 115.64 111.83 1x4r s THR 59 Ca -0.04 -0.58 -0.17 0.00 -1.21 0.00 0.00 61.69 59.70 1x4r s THR 59 Cb -0.01 -0.98 -0.05 0.00 -1.51 0.00 0.00 72.50 69.94 1x4r s THR 59 CO 0.03 0.33 0.46 -0.69 -2.21 0.00 0.00 174.62 172.55 1x4r s VAL 60 N -0.04 5.03 0.02 5.08 1.01 -1.26 -0.53 120.40 129.71 1x4r s VAL 60 Ca -0.00 0.95 -0.01 0.00 0.00 0.00 0.00 61.98 62.92 1x4r s VAL 60 Cb -0.09 -3.78 -0.02 0.00 0.00 0.00 0.00 36.38 32.49 1x4r s VAL 60 CO 0.01 0.49 -0.01 0.68 0.00 0.00 0.00 175.10 176.26 1x4r s VAL 61 N -0.50 0.12 -0.59 2.92 -7.23 -0.36 -4.94 120.40 109.84 1x4r s VAL 61 Ca 0.25 -1.03 -0.28 0.00 -1.81 0.00 0.00 61.98 59.12 1x4r s VAL 61 Cb -0.17 -0.47 0.03 0.00 0.56 0.00 0.00 36.38 36.34 1x4r s VAL 61 CO 0.13 -0.56 1.17 -1.10 -0.31 0.00 0.00 175.10 174.43 1x4r s GLN 62 N -1.84 3.48 -0.17 4.82 1.11 -1.26 -0.54 119.66 125.27 1x4r s GLN 62 Ca -0.12 0.17 0.01 0.00 0.01 0.00 0.00 55.36 55.43 1x4r s GLN 62 Cb -0.07 -4.03 0.01 0.00 -1.01 0.00 0.00 33.01 27.91 1x4r s GLN 62 CO -0.02 -1.69 -0.18 0.42 0.01 0.00 0.00 175.29 173.83 1x4r s ILE 63 N 4.90 2.31 -1.34 1.08 1.01 0.17 -4.64 121.20 124.69 1x4r s ILE 63 Ca 0.41 -0.88 -0.03 0.00 0.00 0.00 0.00 60.65 60.16 1x4r s ILE 63 Cb -0.08 -1.97 0.00 0.00 0.01 0.00 0.00 42.46 40.43 1x4r s ILE 63 CO 0.24 0.53 0.38 1.41 0.00 0.00 0.00 174.94 177.50 1x4r n HIS 64 N 4.34 -1.43 -1.89 3.97 8.25 -1.26 -1.72 115.22 125.48 1x4r n HIS 64 Ca -0.20 0.32 -0.12 0.00 -0.26 0.00 0.00 57.72 57.47 1x4r n HIS 64 Cb 0.51 -3.80 -0.02 0.00 1.12 0.00 0.00 29.99 27.79 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 -1.66 -4.00 -3.73 0.41 3.02 -1.26 -5.00 115.26 103.04 1x4r n ASN 65 Ca -0.12 0.10 -0.12 0.00 -0.03 0.00 0.00 54.58 54.40 1x4r n ASN 65 Cb 0.62 -2.96 -0.13 0.00 -0.61 0.00 0.00 39.78 36.69 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 -3.99 0.20 0.23 3.52 -2.07 -0.70 -5.13 119.66 111.71 1x4r s GLN 66 Ca 0.00 0.52 -0.31 0.00 -1.82 0.00 0.00 55.36 53.75 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 -0.16 1.63 0.16 -1.32 0.00 0.00 175.29 175.60 1x4r s ASP 67 N 1.23 6.44 0.11 12.60 1.47 -1.26 -0.65 116.67 136.61 1x4r s ASP 67 Ca -0.09 2.82 0.06 0.00 1.18 0.00 0.00 52.55 56.52 1x4r s ASP 67 Cb -0.10 -2.61 -0.04 0.00 -0.34 0.00 0.00 42.92 39.83 1x4r s ASP 67 CO -0.08 -0.90 -0.14 -0.36 0.68 0.00 0.00 175.17 174.36 1x4r s PHE 68 N 0.73 1.39 -0.41 2.11 0.40 0.30 -4.81 117.98 117.69 1x4r s PHE 68 Ca 0.69 -0.53 -0.13 0.00 -0.60 0.00 0.00 56.93 56.37 1x4r s PHE 68 Cb -0.47 -0.74 0.04 0.00 0.51 0.00 0.00 43.02 42.36 1x4r s PHE 68 CO 0.37 0.13 0.27 0.99 0.70 0.00 0.00 175.22 177.69 1x4r s THR 69 N -1.91 4.84 -0.36 0.64 2.01 0.72 -1.22 115.64 120.36 1x4r s THR 69 Ca 0.07 -0.91 -0.16 0.00 0.31 0.00 0.00 61.69 60.99 1x4r s THR 69 Cb -0.06 -3.77 -0.00 0.00 0.01 0.00 0.00 72.50 68.68 1x4r s THR 69 CO 0.03 -0.35 0.40 -0.69 -0.69 0.00 0.00 174.62 173.31 1x4r s VAL 70 N 1.59 5.13 -0.25 3.82 1.01 0.31 -0.87 120.40 131.14 1x4r s VAL 70 Ca 0.03 -0.01 -0.18 0.00 0.00 0.00 0.00 61.98 61.82 1x4r s VAL 70 Cb -0.21 -3.89 -0.03 0.00 0.00 0.00 0.00 36.38 32.26 1x4r s VAL 70 CO 0.07 -0.18 0.53 -0.62 0.00 0.00 0.00 175.10 174.90 1x4r s ASP 71 N 1.75 6.47 0.07 3.32 2.15 -0.37 0.06 116.67 130.12 1x4r s ASP 71 Ca 0.13 0.57 -0.16 0.00 0.43 0.00 0.00 52.55 53.51 1x4r s ASP 71 Cb -0.17 -2.29 -0.15 0.00 -0.30 0.00 0.00 42.92 40.02 1x4r s ASP 71 CO 0.12 -0.29 1.30 -0.07 -0.17 0.00 0.00 175.17 176.06 1x4r h LEU 72 N 8.72 0.72 -0.87 -1.34 3.38 -1.81 1.45 115.31 125.56 1x4r h LEU 72 Ca -0.29 -0.59 0.16 0.00 0.09 0.00 0.00 57.88 57.25 1x4r h LEU 72 Cb 1.14 -0.21 -0.16 0.00 0.09 0.00 0.00 40.66 41.52 1x4r h LEU 72 CO 0.73 1.18 -0.27 -1.28 0.09 0.00 0.00 178.44 178.89 1x4r h SER 73 N 0.29 -0.99 0.00 -0.43 0.87 -1.86 -1.80 113.55 109.63 1x4r h SER 73 Ca -0.01 0.27 0.00 0.00 -1.23 0.00 0.00 61.79 60.82 1x4r h SER 73 Cb 1.11 0.60 0.00 0.00 -0.44 0.00 0.00 62.40 63.67 1x4r h SER 73 CO 0.10 -0.29 -1.66 1.07 -0.53 0.00 0.00 176.83 175.52 1x4r n THR 74 N -5.53 0.00 -2.64 2.23 5.66 -1.23 -5.02 114.28 107.74 1x4r n THR 74 Ca 0.12 -0.36 -0.09 0.00 -3.05 0.00 0.00 64.05 60.67 1x4r n THR 74 Cb 0.43 0.24 0.04 0.00 -1.55 0.00 0.00 70.33 69.49 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 -2.01 -3.32 -3.80 1.09 4.13 0.49 -4.92 115.26 106.92 1x4r n ASN 75 Ca -0.02 -0.37 -0.13 0.00 1.68 0.00 0.00 54.58 55.74 1x4r n ASN 75 Cb 0.44 -3.12 -0.13 0.00 -1.54 0.00 0.00 39.78 35.43 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 -3.21 -0.01 0.19 3.41 2.01 -0.55 -0.68 115.64 116.80 1x4r s THR 76 Ca 0.13 0.05 -0.08 0.00 0.31 0.00 0.00 61.69 62.10 1x4r s THR 76 Cb -0.02 -0.24 -0.06 0.00 0.01 0.00 0.00 72.50 72.18 1x4r s THR 76 CO 0.41 0.02 0.47 0.00 -0.69 0.00 0.00 174.62 174.84 1x4r s ALA 77 N 0.40 3.66 -0.09 7.40 0.00 0.20 -1.23 121.76 132.11 1x4r s ALA 77 Ca -0.03 -0.39 -0.18 0.00 0.00 0.00 0.00 51.96 51.36 1x4r s ALA 77 Cb -0.04 -2.30 0.04 0.00 0.00 0.00 0.00 23.12 20.82 1x4r s ALA 77 CO -0.02 0.58 0.43 0.99 0.00 0.00 0.00 175.76 177.74 1x4r s THR 78 N -1.74 0.02 0.07 0.00 2.01 -0.05 -1.13 115.64 114.82 1x4r s THR 78 Ca 0.44 -0.18 0.02 0.00 0.31 0.00 0.00 61.69 62.28 1x4r s THR 78 Cb -0.12 -0.68 -0.03 0.00 0.01 0.00 0.00 72.50 71.68 1x4r s THR 78 CO 0.22 -0.10 -0.07 0.00 -0.69 0.00 0.00 174.62 173.99 1x4r s ALA 79 N -0.57 0.74 -2.00 7.40 0.00 -0.89 -0.20 121.76 126.24 1x4r s ALA 79 Ca -0.07 -1.03 0.14 0.00 0.00 0.00 0.00 51.96 51.00 1x4r s ALA 79 Cb -0.03 0.10 0.82 0.00 0.00 0.00 0.00 23.12 24.01 1x4r s ALA 79 CO 0.03 -0.12 1.24 -0.35 0.00 0.00 0.00 175.76 176.56 1x4r n PRO 80 N 0.77 0.49 0.04 0.00 -0.04 -1.26 -2.60 135.00 132.40 1x4r n PRO 80 Ca -0.18 0.00 -0.18 0.00 -0.04 0.00 0.00 63.50 63.10 1x4r n PRO 80 Cb 0.57 -1.44 -0.14 0.00 -0.04 0.00 0.00 33.50 32.45 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 0.26 0.00 0.54 4.20 -1.95 -3.48 115.11 114.67 1x4r h GLN 81 Ca 0.00 -0.44 0.00 0.00 0.06 0.00 0.00 58.65 58.27 1x4r h GLN 81 Cb 0.00 0.16 0.00 0.00 0.30 0.00 0.00 27.48 27.94 1x4r h GLN 81 CO 0.00 1.11 0.00 0.41 -0.67 0.00 0.00 178.83 179.68 1x4r n GLY 82 N 1.79 1.30 2.99 3.46 0.00 -1.07 -5.15 105.19 108.51 1x4r n GLY 82 Ca -0.23 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.59 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 1.00 0.03 1.61 1.11 -1.26 -5.03 119.66 117.13 1x4r s GLN 83 Ca 0.00 -0.29 0.03 0.00 0.01 0.00 0.00 55.36 55.10 1x4r s GLN 83 Cb 0.00 -0.93 -0.02 0.00 -1.01 0.00 0.00 33.01 31.05 1x4r s GLN 83 CO 0.00 0.09 -0.09 0.95 0.01 0.00 0.00 175.29 176.25 1x4r s THR 84 N 0.30 0.65 0.28 -0.19 -4.23 -1.26 -2.10 115.64 109.09 1x4r s THR 84 Ca -0.05 -0.90 0.04 0.00 -1.18 0.00 0.00 61.69 59.60 1x4r s THR 84 Cb -0.10 -0.65 -0.04 0.00 1.34 0.00 0.00 72.50 73.06 1x4r s THR 84 CO 0.01 -0.20 0.20 -0.36 -0.54 0.00 0.00 174.62 173.73 1x4r s PHE 85 N -1.01 1.53 -0.14 3.99 0.08 -0.28 -4.58 117.98 117.56 1x4r s PHE 85 Ca -0.05 -1.51 0.02 0.00 0.12 0.00 0.00 56.93 55.52 1x4r s PHE 85 Cb -0.08 -0.70 0.01 0.00 -0.57 0.00 0.00 43.02 41.68 1x4r s PHE 85 CO 0.01 -0.72 -0.21 0.99 -0.10 0.00 0.00 175.22 175.19 1x4r s THR 86 N -3.72 2.01 -0.14 0.64 2.01 -1.14 0.63 115.64 115.92 1x4r s THR 86 Ca 0.39 -0.95 -0.10 0.00 0.31 0.00 0.00 61.69 61.34 1x4r s THR 86 Cb 0.04 -1.78 -0.05 0.00 0.01 0.00 0.00 72.50 70.73 1x4r s THR 86 CO 0.20 0.54 0.18 0.68 -0.69 0.00 0.00 174.62 175.54 1x4r s VAL 87 N 0.83 5.40 0.03 3.82 -7.23 0.14 0.15 120.40 123.54 1x4r s VAL 87 Ca -0.07 0.31 0.08 0.00 -1.81 0.00 0.00 61.98 60.49 1x4r s VAL 87 Cb -0.15 -3.49 -0.02 0.00 0.56 0.00 0.00 36.38 33.27 1x4r s VAL 87 CO -0.02 0.52 -0.23 0.00 -0.31 0.00 0.00 175.10 175.06 1x4r s GLN 88 N -0.32 1.61 -0.21 4.82 -2.07 -0.50 -4.67 119.66 118.31 1x4r s GLN 88 Ca 0.14 -0.95 -0.07 0.00 -1.82 0.00 0.00 55.36 52.65 1x4r s GLN 88 Cb -0.12 -1.70 -0.04 0.00 -1.09 0.00 0.00 33.01 30.06 1x4r s GLN 88 CO 0.03 0.44 0.07 0.50 -1.32 0.00 0.00 175.29 175.01 1x4r s ARG 89 N -1.03 3.84 -0.04 9.60 3.52 -1.26 -2.99 118.95 130.59 1x4r s ARG 89 Ca 0.09 -0.40 0.03 0.00 -0.13 0.00 0.00 55.73 55.32 1x4r s ARG 89 Cb -0.09 -3.28 0.00 0.00 -1.56 0.00 0.00 34.95 30.02 1x4r s ARG 89 CO 0.01 0.06 -0.13 -0.51 -0.81 0.00 0.00 175.30 173.92 1x4r s LEU 90 N 0.96 1.84 -0.22 -0.88 1.02 -0.50 -5.01 118.68 115.89 1x4r s LEU 90 Ca 0.04 -0.28 -0.17 0.00 0.02 0.00 0.00 54.13 53.75 1x4r s LEU 90 Cb -0.14 -0.78 -0.04 0.00 0.02 0.00 0.00 46.19 45.25 1x4r s LEU 90 CO 0.03 0.11 0.44 -0.69 0.02 0.00 0.00 176.35 176.25 1x4r s VAL 91 N 0.14 5.15 -0.69 -1.59 1.01 -1.26 0.08 120.40 123.24 1x4r s VAL 91 Ca -0.04 0.76 -0.27 0.00 0.00 0.00 0.00 61.98 62.42 1x4r s VAL 91 Cb -0.10 -3.76 0.03 0.00 0.00 0.00 0.00 36.38 32.54 1x4r s VAL 91 CO 0.01 0.19 1.29 -0.54 0.00 0.00 0.00 175.10 176.06 1x4r s LYS 92 N 1.69 3.24 -0.17 2.72 -0.14 -1.25 -4.96 119.74 120.88 1x4r s LYS 92 Ca 0.20 -0.05 -0.13 0.00 -1.36 0.00 0.00 55.97 54.63 1x4r s LYS 92 Cb -0.15 -4.15 0.05 0.00 -1.68 0.00 0.00 37.83 31.90 1x4r s LYS 92 CO 0.09 -2.06 0.43 0.00 -0.76 0.00 0.00 175.35 173.05 1x4r s ALA 93 N 5.73 -1.07 -0.09 5.17 0.00 -1.26 -4.83 121.76 125.41 1x4r s ALA 93 Ca 0.39 1.37 -0.02 0.00 0.00 0.00 0.00 51.96 53.70 1x4r s ALA 93 Cb -0.08 -0.81 0.03 0.00 0.00 0.00 0.00 23.12 22.26 1x4r s ALA 93 CO 0.18 -0.23 0.02 -1.12 0.00 0.00 0.00 175.76 174.61 1x4r s SER 94 N 0.75 1.71 0.00 0.00 0.01 -1.26 -5.12 113.70 109.79 1x4r s SER 94 Ca -0.04 -0.17 0.00 0.00 1.31 0.00 0.00 55.95 57.05 1x4r s SER 94 Cb -0.05 -0.41 0.00 0.00 0.21 0.00 0.00 66.02 65.76 1x4r s SER 94 CO -0.05 -0.22 0.00 0.61 0.41 0.00 0.00 173.24 173.99 1x4r n GLY 95 N 5.16 1.48 3.56 3.44 0.00 -1.26 -5.10 105.19 112.46 1x4r n GLY 95 Ca -0.07 -0.18 -0.39 0.00 0.00 0.00 0.00 46.02 45.38 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 -1.62 2.79 -0.00 1.61 0.04 -1.26 -4.96 135.00 131.60 1x4r s PRO 96 Ca 0.00 0.76 0.01 0.00 0.04 0.00 0.00 61.00 61.81 1x4r s PRO 96 Cb 0.00 -4.34 -0.00 0.00 0.04 0.00 0.00 34.50 30.20 1x4r s PRO 96 CO 0.00 -2.53 -0.03 -1.12 0.04 0.00 0.00 177.00 173.35 1x4r s SER 97 N 7.56 0.42 -0.23 6.66 0.01 -1.26 -5.05 113.70 121.81 1x4r s SER 97 Ca 0.69 -0.06 -0.08 0.00 1.31 0.00 0.00 55.95 57.81 1x4r s SER 97 Cb -0.14 -0.05 -0.11 0.00 0.21 0.00 0.00 66.02 65.92 1x4r s SER 97 CO 0.23 0.04 -0.27 -0.24 0.41 0.00 0.00 173.24 173.41 1x4r n SER 98 N 3.03 1.85 -0.72 2.44 2.88 -1.26 -5.28 113.62 116.57 1x4r n SER 98 Ca -0.13 0.16 0.13 0.00 -1.33 0.00 0.00 58.87 57.70 1x4r n SER 98 Cb 0.58 -0.59 0.31 0.00 -0.75 0.00 0.00 64.21 63.77 1x4r n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42