#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 0.26 -3.11 1.61 0.02 -2.11 -3.46 113.55 106.75 1x4r h SER 2 Ca 0.00 -0.51 0.03 0.00 -0.84 0.00 0.00 61.79 60.47 1x4r h SER 2 Cb 0.00 -0.07 -0.23 0.00 0.14 0.00 0.00 62.40 62.24 1x4r h SER 2 CO 0.00 0.72 0.16 -0.55 -1.14 0.00 0.00 176.83 176.03 1x4r s SER 3 N -6.03 -0.76 0.00 3.07 0.15 -1.26 -5.17 113.70 103.70 1x4r s SER 3 Ca -0.15 1.29 0.00 0.00 0.70 0.00 0.00 55.95 57.79 1x4r s SER 3 Cb 0.04 1.31 0.00 0.00 -1.71 0.00 0.00 66.02 65.66 1x4r s SER 3 CO 0.73 -0.21 0.00 0.61 1.20 0.00 0.00 173.24 175.57 1x4r n GLY 4 N 3.66 3.82 3.63 9.45 0.00 -1.26 -5.10 105.19 119.39 1x4r n GLY 4 Ca -0.18 -0.68 -0.43 0.00 0.00 0.00 0.00 46.02 44.74 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 0.00 6.79 -0.43 1.61 1.04 -1.26 -4.83 113.70 116.62 1x4r s SER 5 Ca 0.00 1.02 -0.41 0.00 0.48 0.00 0.00 55.95 57.04 1x4r s SER 5 Cb 0.00 -2.54 -0.16 0.00 0.10 0.00 0.00 66.02 63.42 1x4r s SER 5 CO 0.00 -1.01 2.09 -0.24 0.98 0.00 0.00 173.24 175.06 1x4r n SER 6 N 7.29 1.41 0.00 7.02 2.88 -1.26 -4.14 113.62 126.82 1x4r n SER 6 Ca 0.13 0.65 0.00 0.00 -1.33 0.00 0.00 58.87 58.32 1x4r n SER 6 Cb 0.47 -1.05 0.00 0.00 -0.75 0.00 0.00 64.21 62.88 1x4r n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x4r n GLY 7 N 6.66 0.82 3.60 0.46 0.00 -1.26 -4.70 105.19 110.77 1x4r n GLY 7 Ca 0.46 0.44 -0.28 0.00 0.00 0.00 0.00 46.02 46.64 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 1.97 -0.89 1.61 3.01 -1.26 -5.10 119.74 119.09 1x4r s LYS 8 Ca 0.00 -2.20 -0.07 0.00 -1.01 0.00 0.00 55.97 52.68 1x4r s LYS 8 Cb 0.00 -1.06 0.23 0.00 -1.01 0.00 0.00 37.83 35.99 1x4r s LYS 8 CO 0.00 -0.35 0.81 0.45 0.51 0.00 0.00 175.35 176.78 1x4r s SER 9 N -3.69 6.46 -0.49 2.83 0.15 -1.26 -4.87 113.70 112.83 1x4r s SER 9 Ca 0.21 -3.26 0.02 0.00 0.70 0.00 0.00 55.95 53.62 1x4r s SER 9 Cb 0.04 -2.07 0.46 0.00 -1.71 0.00 0.00 66.02 62.74 1x4r s SER 9 CO 0.11 -0.35 1.65 2.30 1.20 0.00 0.00 173.24 178.15 1x4r n ILE 10 N 3.07 3.12 -3.71 6.45 -5.35 -1.26 -5.00 119.36 116.68 1x4r n ILE 10 Ca 0.18 -3.52 -0.24 0.00 -0.27 0.00 0.00 62.75 58.90 1x4r n ILE 10 Cb 0.40 -1.14 -0.01 0.00 -1.74 0.00 0.00 39.64 37.15 1x4r n ILE 10 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 1x4r s ARG 11 N -3.72 2.34 0.15 6.28 0.52 -1.26 -5.12 118.95 118.13 1x4r s ARG 11 Ca 0.58 -1.83 -0.12 0.00 -0.52 0.00 0.00 55.73 53.84 1x4r s ARG 11 Cb 0.46 -2.23 -0.07 0.00 0.52 0.00 0.00 34.95 33.63 1x4r s ARG 11 CO 0.01 -0.50 0.51 -0.51 0.02 0.00 0.00 175.30 174.83 1x4r s LEU 12 N -4.26 4.31 0.00 2.53 1.43 -1.26 -4.96 118.68 116.46 1x4r s LEU 12 Ca 0.42 0.97 -0.04 0.00 -1.03 0.00 0.00 54.13 54.45 1x4r s LEU 12 Cb -0.03 -3.28 -0.17 0.00 0.03 0.00 0.00 46.19 42.75 1x4r s LEU 12 CO 0.25 0.09 2.80 0.00 0.23 0.00 0.00 176.35 179.72 1x4r n ALA 13 N 0.63 5.12 -3.65 4.21 0.00 -1.26 -4.64 120.51 120.93 1x4r n ALA 13 Ca -0.05 -1.13 -0.29 0.00 0.00 0.00 0.00 53.44 51.97 1x4r n ALA 13 Cb 0.52 -1.96 -0.15 0.00 0.00 0.00 0.00 19.45 17.86 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 0.95 0.61 -0.09 0.00 2.36 -1.26 -4.97 119.74 117.34 1x4r s LYS 14 Ca 0.41 -1.04 -0.02 0.00 -2.55 0.00 0.00 55.97 52.78 1x4r s LYS 14 Cb 0.20 -1.73 -0.26 0.00 -1.05 0.00 0.00 37.83 34.99 1x4r s LYS 14 CO 0.00 -1.03 0.49 0.93 1.55 0.00 0.00 175.35 177.28 1x4r h GLU 15 N 7.95 0.21 -1.77 4.03 5.08 -2.05 -3.35 114.58 124.67 1x4r h GLU 15 Ca -0.12 -0.36 0.54 0.00 -1.00 0.00 0.00 59.36 58.42 1x4r h GLU 15 Cb 1.00 0.13 -0.10 0.00 0.50 0.00 0.00 28.75 30.29 1x4r h GLU 15 CO 0.44 1.05 1.24 1.63 -1.00 0.00 0.00 179.01 182.37 1x4r n LYS 16 N -3.39 -0.01 -0.46 2.33 4.76 -1.26 -0.34 118.16 119.79 1x4r n LYS 16 Ca -0.27 1.14 0.39 0.00 -2.87 0.00 0.00 58.31 56.69 1x4r n LYS 16 Cb 1.05 -2.48 0.59 0.00 -1.84 0.00 0.00 35.03 32.35 1x4r n LYS 16 CO 0.00 0.00 0.00 -0.85 -1.37 0.00 0.00 177.40 175.18 1x4r n GLU 17 N -4.18 0.01 -0.18 1.97 0.28 -1.26 0.45 120.64 117.73 1x4r n GLU 17 Ca 0.43 0.94 -0.01 0.00 -0.16 0.00 0.00 57.16 58.36 1x4r n GLU 17 Cb 1.86 -2.24 0.07 0.00 1.43 0.00 0.00 31.44 32.56 1x4r n GLU 17 CO 0.00 0.00 0.00 0.66 -0.16 0.00 0.00 177.13 177.63 1x4r h SER 18 N 0.00 -0.32 0.23 -1.84 4.64 -1.01 -2.64 113.55 112.61 1x4r h SER 18 Ca 0.68 0.14 -0.35 0.00 -0.47 0.00 0.00 61.79 61.79 1x4r h SER 18 Cb 3.07 0.27 0.00 0.00 -0.31 0.00 0.00 62.40 65.43 1x4r h SER 18 CO -0.01 -0.12 -1.75 0.06 -0.87 0.00 0.00 176.83 174.15 1x4r h GLN 19 N 0.08 0.35 -0.80 4.77 3.07 -0.26 -3.37 115.11 118.95 1x4r h GLN 19 Ca 0.27 -0.60 0.20 0.00 0.09 0.00 0.00 58.65 58.61 1x4r h GLN 19 Cb 0.43 0.22 -0.15 0.00 0.08 0.00 0.00 27.48 28.06 1x4r h GLN 19 CO -0.49 1.26 -0.06 0.00 0.09 0.00 0.00 178.83 179.63 1x4r n ALA 20 N -2.84 0.34 0.14 0.06 0.00 -1.01 0.76 120.51 117.95 1x4r n ALA 20 Ca -0.24 0.87 -0.14 0.00 0.00 0.00 0.00 53.44 53.92 1x4r n ALA 20 Cb 1.07 -0.59 -0.08 0.00 0.00 0.00 0.00 19.45 19.85 1x4r n ALA 20 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1x4r h ASP 21 N 0.00 -0.26 -0.87 0.00 5.19 -1.66 -2.89 116.42 115.93 1x4r h ASP 21 Ca 0.45 -0.05 0.26 0.00 -0.62 0.00 0.00 57.03 57.07 1x4r h ASP 21 Cb 0.86 0.07 -0.16 0.00 0.18 0.00 0.00 39.33 40.27 1x4r h ASP 21 CO -0.78 -0.11 0.09 0.00 -3.12 0.00 0.00 179.24 175.32 1x4r n TYR 22 N -5.19 0.63 0.08 4.55 4.19 0.23 0.73 117.16 122.39 1x4r n TYR 22 Ca -0.09 1.05 -0.13 0.00 3.31 0.00 0.00 57.90 62.04 1x4r n TYR 22 Cb 0.17 -1.20 -0.08 0.00 0.49 0.00 0.00 39.34 38.72 1x4r n TYR 22 CO 0.00 0.00 0.00 0.82 0.91 0.00 0.00 176.86 178.59 1x4r h ILE 23 N 0.00 0.96 -0.98 2.97 2.04 -1.29 -2.98 117.51 118.23 1x4r h ILE 23 Ca 0.56 -0.30 0.03 0.00 1.00 0.00 0.00 64.86 66.15 1x4r h ILE 23 Cb 1.24 1.15 -0.05 0.00 -0.74 0.00 0.00 36.82 38.42 1x4r h ILE 23 CO -0.80 0.07 0.64 0.28 0.00 0.00 0.00 178.15 178.35 1x4r h SER 24 N -0.30 1.08 -0.65 1.72 0.02 0.40 -2.74 113.55 113.08 1x4r h SER 24 Ca -0.02 -0.02 0.25 0.00 -0.84 0.00 0.00 61.79 61.17 1x4r h SER 24 Cb 0.24 -0.25 -0.12 0.00 0.14 0.00 0.00 62.40 62.41 1x4r h SER 24 CO 0.03 0.75 0.26 0.41 -1.14 0.00 0.00 176.83 177.14 1x4r n THR 25 N -4.44 -0.27 -4.00 -2.27 -1.04 0.80 -2.97 114.28 100.08 1x4r n THR 25 Ca 0.13 1.34 -0.32 0.00 -2.04 0.00 0.00 64.05 63.16 1x4r n THR 25 Cb 0.07 -2.12 -0.15 0.00 -1.82 0.00 0.00 70.33 66.31 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 -5.12 3.61 0.02 -1.42 1.13 -1.03 -5.08 117.35 109.45 1x4r s TYR 26 Ca -0.06 -2.73 -0.20 0.00 -1.41 0.00 0.00 57.07 52.66 1x4r s TYR 26 Cb 0.21 -2.68 0.04 0.00 -1.10 0.00 0.00 41.96 38.44 1x4r s TYR 26 CO 0.51 -0.93 0.45 0.54 -2.51 0.00 0.00 175.55 173.61 1x4r s VAL 27 N 0.99 0.04 -0.24 -3.49 0.11 -1.16 -4.32 120.40 112.34 1x4r s VAL 27 Ca 0.05 -0.36 -0.03 0.00 -2.93 0.00 0.00 61.98 58.72 1x4r s VAL 27 Cb -0.20 -0.91 0.08 0.00 -1.53 0.00 0.00 36.38 33.82 1x4r s VAL 27 CO -0.07 -0.20 0.07 -0.70 -3.33 0.00 0.00 175.10 170.87 1x4r s GLU 28 N -2.11 0.59 -0.25 1.54 2.12 -0.22 -4.91 118.70 115.46 1x4r s GLU 28 Ca -0.07 -0.60 -0.13 0.00 0.36 0.00 0.00 54.97 54.53 1x4r s GLU 28 Cb -0.01 -1.95 -0.04 0.00 0.26 0.00 0.00 34.13 32.39 1x4r s GLU 28 CO 0.00 -0.78 0.28 -1.58 -0.54 0.00 0.00 175.26 172.64 1x4r s TRP 29 N 1.84 3.27 0.14 5.30 0.52 -1.26 -2.44 118.94 126.32 1x4r s TRP 29 Ca 0.03 0.32 0.08 0.00 0.02 0.00 0.00 56.10 56.56 1x4r s TRP 29 Cb -0.17 -2.44 -0.04 0.00 -1.15 0.00 0.00 33.47 29.67 1x4r s TRP 29 CO -0.16 -0.11 -0.19 -0.65 0.02 0.00 0.00 176.95 175.85 1x4r s GLN 30 N 1.63 1.22 -0.02 4.98 -0.21 -1.14 -1.28 119.66 124.84 1x4r s GLN 30 Ca 0.12 -1.32 0.07 0.00 0.02 0.00 0.00 55.36 54.25 1x4r s GLN 30 Cb -0.15 -1.37 -0.02 0.00 1.00 0.00 0.00 33.01 32.47 1x4r s GLN 30 CO 0.09 0.30 -0.24 1.52 -2.12 0.00 0.00 175.29 174.83 1x4r s TYR 31 N -1.69 2.14 -0.46 0.91 1.13 -0.66 -1.56 117.35 117.15 1x4r s TYR 31 Ca 0.12 -0.42 -0.19 0.00 -1.41 0.00 0.00 57.07 55.17 1x4r s TYR 31 Cb -0.07 -1.38 0.04 0.00 -1.10 0.00 0.00 41.96 39.44 1x4r s TYR 31 CO 0.06 -0.05 0.59 0.42 -2.51 0.00 0.00 175.55 174.05 1x4r s ILE 32 N -0.52 4.91 0.88 -3.49 1.09 0.11 -2.25 121.20 121.92 1x4r s ILE 32 Ca 0.08 -0.26 -0.12 0.00 -1.10 0.00 0.00 60.65 59.25 1x4r s ILE 32 Cb -0.09 -4.21 0.12 0.00 -1.06 0.00 0.00 42.46 37.22 1x4r s ILE 32 CO -0.01 -0.65 1.11 -0.62 -0.10 0.00 0.00 174.94 174.68 1x4r s ASP 33 N 2.25 3.78 0.00 3.58 2.15 0.75 -2.74 116.67 126.43 1x4r s ASP 33 Ca 0.17 1.17 0.00 0.00 0.43 0.00 0.00 52.55 54.32 1x4r s ASP 33 Cb -0.17 -1.83 0.00 0.00 -0.30 0.00 0.00 42.92 40.62 1x4r s ASP 33 CO 0.15 -2.41 0.44 0.29 -0.17 0.00 0.00 175.17 173.47 1x4r n LYS 34 N -3.70 0.00 -0.16 4.34 4.76 -1.26 -2.42 118.16 119.72 1x4r n LYS 34 Ca 0.07 0.44 0.07 0.00 -2.87 0.00 0.00 58.31 56.02 1x4r n LYS 34 Cb 0.57 -0.67 0.10 0.00 -1.84 0.00 0.00 35.03 33.19 1x4r n LYS 34 CO 0.00 0.00 0.00 -1.71 -1.37 0.00 0.00 177.40 174.32 1x4r n ASN 35 N -2.42 1.75 -4.14 4.39 2.85 -1.26 -5.04 115.26 111.39 1x4r n ASN 35 Ca 0.00 -2.72 -0.16 0.00 -0.11 0.00 0.00 54.58 51.59 1x4r n ASN 35 Cb 0.00 -0.34 -0.12 0.00 1.24 0.00 0.00 39.78 40.57 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 -2.04 0.93 -0.32 -1.44 1.09 -1.02 -5.13 121.20 113.29 1x4r s ILE 36 Ca 0.22 -1.30 0.04 0.00 -1.10 0.00 0.00 60.65 58.51 1x4r s ILE 36 Cb 0.19 -0.99 0.09 0.00 -1.06 0.00 0.00 42.46 40.69 1x4r s ILE 36 CO 0.02 -0.32 0.01 -0.89 -0.10 0.00 0.00 174.94 173.66 1x4r s THR 37 N -1.48 2.20 0.53 2.92 2.01 -1.26 0.27 115.64 120.83 1x4r s THR 37 Ca -0.03 -2.11 0.03 0.00 0.31 0.00 0.00 61.69 59.89 1x4r s THR 37 Cb -0.09 -2.53 0.01 0.00 0.01 0.00 0.00 72.50 69.90 1x4r s THR 37 CO 0.01 -0.44 0.18 -1.10 -0.69 0.00 0.00 174.62 172.59 1x4r s GLN 38 N 0.98 2.23 0.29 4.92 -1.52 -0.96 -4.97 119.66 120.64 1x4r s GLN 38 Ca 0.05 -2.26 0.11 0.00 -1.95 0.00 0.00 55.36 51.31 1x4r s GLN 38 Cb -0.19 -1.77 -0.05 0.00 -0.22 0.00 0.00 33.01 30.77 1x4r s GLN 38 CO -0.08 -0.50 -0.12 0.00 -0.25 0.00 0.00 175.29 174.35 1x4r s PHE 40 N -2.48 3.55 0.25 0.00 0.08 -0.41 -4.80 117.98 114.17 1x4r s PHE 40 Ca 0.31 1.35 -0.30 0.00 0.12 0.00 0.00 56.93 58.41 1x4r s PHE 40 Cb -0.04 -2.75 -0.09 0.00 -0.57 0.00 0.00 43.02 39.57 1x4r s PHE 40 CO 0.17 -0.62 1.08 0.16 -0.10 0.00 0.00 175.22 175.91 1x4r s ASP 41 N -3.82 7.32 0.47 1.36 -4.77 -1.26 -4.65 116.67 111.32 1x4r s ASP 41 Ca 0.56 2.18 0.38 0.00 -3.30 0.00 0.00 52.55 52.37 1x4r s ASP 41 Cb -0.11 -2.62 1.31 0.00 -1.09 0.00 0.00 42.92 40.42 1x4r s ASP 41 CO 0.47 -0.12 1.26 2.29 0.70 0.00 0.00 175.17 179.77 1x4r n LYS 42 N 1.56 0.00 -0.03 2.11 2.85 -1.26 0.20 118.16 123.59 1x4r n LYS 42 Ca -0.00 0.89 -0.14 0.00 -1.05 0.00 0.00 58.31 58.01 1x4r n LYS 42 Cb 0.45 -2.09 -0.11 0.00 -0.65 0.00 0.00 35.03 32.63 1x4r n LYS 42 CO 0.00 0.00 0.00 0.52 -0.05 0.00 0.00 177.40 177.87 1x4r h MET 43 N 0.00 0.11 -0.18 -1.58 2.86 -2.03 -3.33 114.93 110.79 1x4r h MET 43 Ca 0.71 -0.10 -0.20 0.00 -2.06 0.00 0.00 59.70 58.05 1x4r h MET 43 Cb 3.03 0.02 0.00 0.00 0.06 0.00 0.00 31.60 34.71 1x4r h MET 43 CO -0.01 0.79 -0.68 1.15 1.06 0.00 0.00 176.91 179.23 1x4r h THR 44 N -0.53 1.30 -0.91 2.22 2.02 0.20 -3.18 112.91 114.03 1x4r h THR 44 Ca -0.01 -1.91 0.36 0.00 0.77 0.00 0.00 66.41 65.62 1x4r h THR 44 Cb 0.82 1.88 -0.14 0.00 -1.74 0.00 0.00 68.15 68.96 1x4r h THR 44 CO 0.03 0.60 0.51 -3.20 0.37 0.00 0.00 175.52 173.83 1x4r n ASN 45 N -3.94 0.27 0.07 4.18 2.85 0.83 0.16 115.26 119.68 1x4r n ASN 45 Ca -0.05 1.35 -0.22 0.00 -0.11 0.00 0.00 54.58 55.55 1x4r n ASN 45 Cb 0.69 -0.66 -0.15 0.00 1.24 0.00 0.00 39.78 40.90 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 0.37 -0.03 1.20 -0.00 -1.70 -3.03 114.93 111.74 1x4r h MET 46 Ca 0.72 -0.63 0.01 0.00 -0.00 0.00 0.00 59.70 59.80 1x4r h MET 46 Cb 2.00 0.23 -0.00 0.00 -0.00 0.00 0.00 31.60 33.83 1x4r h MET 46 CO -0.60 1.28 0.28 0.87 -0.00 0.00 0.00 176.91 178.74 1x4r h LYS 47 N 0.10 0.00 0.00 -0.10 1.57 0.15 0.28 116.57 118.57 1x4r h LYS 47 Ca -0.33 0.00 -0.36 0.00 -1.87 0.00 0.00 60.65 58.09 1x4r h LYS 47 Cb 2.09 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 34.34 1x4r h LYS 47 CO 0.17 0.00 -1.98 1.28 -0.57 0.00 0.00 179.45 178.35 1x4r n LEU 48 N -3.01 1.92 -0.04 2.94 4.77 -0.35 -4.22 117.00 119.01 1x4r n LEU 48 Ca -0.01 0.38 0.04 0.00 -0.03 0.00 0.00 56.01 56.38 1x4r n LEU 48 Cb 0.34 -0.88 0.40 0.00 -2.33 0.00 0.00 43.42 40.95 1x4r n LEU 48 CO 0.16 0.43 1.18 1.05 -1.33 0.00 0.00 177.39 178.88 1x4r h GLU 49 N -1.00 0.61 -0.83 3.23 -0.00 -1.27 -2.02 114.58 113.29 1x4r h GLU 49 Ca -0.55 -0.04 0.06 0.00 -0.00 0.00 0.00 59.36 58.84 1x4r h GLU 49 Cb 1.47 -0.14 -0.06 0.00 -0.00 0.00 0.00 28.75 30.02 1x4r h GLU 49 CO -0.33 0.40 0.51 -0.39 -0.00 0.00 0.00 179.01 179.20 1x4r h VAL 50 N 0.63 1.02 -0.01 -1.06 -1.51 -0.67 0.17 116.25 114.83 1x4r h VAL 50 Ca 0.18 -0.32 -0.16 0.00 -1.23 0.00 0.00 66.70 65.17 1x4r h VAL 50 Cb -0.04 0.02 -0.02 0.00 -2.13 0.00 0.00 31.29 29.12 1x4r h VAL 50 CO -0.04 0.17 -0.73 0.00 -1.23 0.00 0.00 177.57 175.73 1x4r h ALA 51 N 1.40 0.77 -0.06 5.19 0.00 -1.56 -1.46 119.26 123.54 1x4r h ALA 51 Ca 0.37 -0.66 -0.13 0.00 0.00 0.00 0.00 54.91 54.49 1x4r h ALA 51 Cb 0.19 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 1x4r h ALA 51 CO -0.18 0.89 -0.55 2.35 0.00 0.00 0.00 179.25 181.76 1x4r h TRP 52 N 0.03 0.23 0.01 0.00 7.01 -0.74 0.20 115.95 122.69 1x4r h TRP 52 Ca -0.01 -0.08 -0.26 0.00 2.11 0.00 0.00 58.89 60.65 1x4r h TRP 52 Cb 1.30 -0.04 -0.04 0.00 -2.10 0.00 0.00 29.16 28.27 1x4r h TRP 52 CO 0.01 0.69 -1.39 0.87 -2.79 0.00 0.00 178.44 175.83 1x4r h LYS 53 N 0.14 0.02 -0.58 2.65 1.79 -0.95 -3.28 116.57 116.36 1x4r h LYS 53 Ca -0.00 -0.03 0.00 0.00 -2.18 0.00 0.00 60.65 58.44 1x4r h LYS 53 Cb 1.01 0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.68 1x4r h LYS 53 CO 0.08 0.76 0.00 0.00 -1.08 0.00 0.00 179.45 179.22 1x4r n ALA 54 N -2.48 2.62 -3.63 3.86 0.00 -0.56 -4.85 120.51 115.47 1x4r n ALA 54 Ca -0.10 -0.26 -0.27 0.00 0.00 0.00 0.00 53.44 52.81 1x4r n ALA 54 Cb 1.00 -1.01 0.01 0.00 0.00 0.00 0.00 19.45 19.45 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 -0.01 -4.33 -1.67 0.00 5.02 -1.15 -4.94 118.16 111.08 1x4r n LYS 55 Ca 0.04 0.56 -0.30 0.00 -2.02 0.00 0.00 58.31 56.59 1x4r n LYS 55 Cb 0.27 -5.36 0.09 0.00 -0.02 0.00 0.00 35.03 30.02 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 -6.31 1.99 -0.15 1.97 -0.14 0.70 -5.01 119.74 112.79 1x4r s LYS 56 Ca 0.53 0.43 0.09 0.00 -1.36 0.00 0.00 55.97 55.67 1x4r s LYS 56 Cb -0.27 -1.93 -0.23 0.00 -1.68 0.00 0.00 37.83 33.72 1x4r s LYS 56 CO 0.65 -1.64 0.26 1.17 -0.76 0.00 0.00 175.35 175.03 1x4r n LYS 57 N -3.41 0.68 -3.56 1.68 0.00 -1.26 -4.80 118.16 107.48 1x4r n LYS 57 Ca 0.07 0.16 -0.13 0.00 0.00 0.00 0.00 58.31 58.41 1x4r n LYS 57 Cb 0.58 -1.64 -0.06 0.00 0.00 0.00 0.00 35.03 33.91 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 -6.11 -0.50 -0.05 3.14 1.47 -1.26 -2.42 116.67 110.94 1x4r s ASP 58 Ca -0.15 0.60 0.02 0.00 1.18 0.00 0.00 52.55 54.20 1x4r s ASP 58 Cb 0.07 0.48 0.02 0.00 -0.34 0.00 0.00 42.92 43.15 1x4r s ASP 58 CO 0.78 -0.42 -0.09 0.28 0.68 0.00 0.00 175.17 176.40 1x4r s THR 59 N -0.98 0.86 0.15 2.11 -1.32 0.96 -4.95 115.64 112.47 1x4r s THR 59 Ca -0.05 -0.32 -0.23 0.00 -1.21 0.00 0.00 61.69 59.88 1x4r s THR 59 Cb -0.01 -0.81 -0.08 0.00 -1.51 0.00 0.00 72.50 70.09 1x4r s THR 59 CO 0.04 0.29 0.71 -0.69 -2.21 0.00 0.00 174.62 172.76 1x4r s VAL 60 N 0.71 4.50 0.04 5.08 1.01 -1.26 -1.18 120.40 129.31 1x4r s VAL 60 Ca -0.13 1.51 -0.06 0.00 0.00 0.00 0.00 61.98 63.30 1x4r s VAL 60 Cb -0.15 -4.03 -0.01 0.00 0.00 0.00 0.00 36.38 32.19 1x4r s VAL 60 CO 0.02 0.49 0.11 0.68 0.00 0.00 0.00 175.10 176.40 1x4r s VAL 61 N -1.19 0.13 -0.54 2.92 -7.23 -0.16 -4.94 120.40 109.39 1x4r s VAL 61 Ca 0.35 -1.09 -0.26 0.00 -1.81 0.00 0.00 61.98 59.17 1x4r s VAL 61 Cb -0.21 -0.92 0.03 0.00 0.56 0.00 0.00 36.38 35.84 1x4r s VAL 61 CO 0.23 -0.60 1.03 -1.10 -0.31 0.00 0.00 175.10 174.36 1x4r s GLN 62 N -2.67 3.44 -0.17 4.82 1.11 -1.26 -0.07 119.66 124.86 1x4r s GLN 62 Ca -0.04 0.02 0.01 0.00 0.01 0.00 0.00 55.36 55.36 1x4r s GLN 62 Cb -0.01 -4.01 0.02 0.00 -1.01 0.00 0.00 33.01 28.00 1x4r s GLN 62 CO -0.05 -1.51 -0.20 0.42 0.01 0.00 0.00 175.29 173.96 1x4r s ILE 63 N 4.28 2.05 -1.20 1.08 1.01 0.16 -4.67 121.20 123.90 1x4r s ILE 63 Ca 0.37 -0.94 -0.05 0.00 0.00 0.00 0.00 60.65 60.03 1x4r s ILE 63 Cb -0.10 -1.84 0.01 0.00 0.01 0.00 0.00 42.46 40.53 1x4r s ILE 63 CO 0.23 0.54 0.63 1.41 0.00 0.00 0.00 174.94 177.75 1x4r n HIS 64 N 4.51 -1.80 -1.91 3.97 8.25 -1.26 -1.85 115.22 125.13 1x4r n HIS 64 Ca -0.21 0.54 -0.14 0.00 -0.26 0.00 0.00 57.72 57.65 1x4r n HIS 64 Cb 0.50 -3.95 -0.03 0.00 1.12 0.00 0.00 29.99 27.64 1x4r n HIS 64 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1x4r n ASN 65 N -1.80 -4.48 -3.72 0.41 4.13 -1.26 -4.99 115.26 103.55 1x4r n ASN 65 Ca -0.06 0.14 -0.13 0.00 1.68 0.00 0.00 54.58 56.21 1x4r n ASN 65 Cb 0.58 -3.47 -0.13 0.00 -1.54 0.00 0.00 39.78 35.22 1x4r n ASN 65 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1x4r s GLN 66 N -4.08 0.18 0.23 3.52 -2.07 -0.77 -5.13 119.66 111.54 1x4r s GLN 66 Ca 0.00 0.54 -0.31 0.00 -1.82 0.00 0.00 55.36 53.77 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 -0.18 1.61 0.16 -1.32 0.00 0.00 175.29 175.56 1x4r s ASP 67 N 1.40 6.45 0.10 12.60 -4.77 -1.26 -0.67 116.67 130.53 1x4r s ASP 67 Ca -0.08 2.82 0.06 0.00 -3.30 0.00 0.00 52.55 52.05 1x4r s ASP 67 Cb -0.11 -2.61 -0.03 0.00 -1.09 0.00 0.00 42.92 39.08 1x4r s ASP 67 CO -0.08 -0.89 -0.15 -0.36 0.70 0.00 0.00 175.17 174.39 1x4r s PHE 68 N 0.64 1.39 -0.43 2.11 0.40 0.90 -4.82 117.98 118.17 1x4r s PHE 68 Ca 0.68 -0.50 -0.15 0.00 -0.60 0.00 0.00 56.93 56.37 1x4r s PHE 68 Cb -0.47 -0.75 0.04 0.00 0.51 0.00 0.00 43.02 42.35 1x4r s PHE 68 CO 0.38 0.12 0.33 0.99 0.70 0.00 0.00 175.22 177.74 1x4r s THR 69 N -1.65 5.15 -0.35 0.64 2.01 0.68 -0.99 115.64 121.12 1x4r s THR 69 Ca 0.04 -0.87 -0.17 0.00 0.31 0.00 0.00 61.69 60.99 1x4r s THR 69 Cb -0.08 -3.96 -0.00 0.00 0.01 0.00 0.00 72.50 68.47 1x4r s THR 69 CO 0.03 -0.42 0.48 -0.69 -0.69 0.00 0.00 174.62 173.33 1x4r s VAL 70 N 1.64 5.05 -0.21 3.82 1.01 -0.32 -1.12 120.40 130.27 1x4r s VAL 70 Ca 0.04 0.23 -0.18 0.00 0.00 0.00 0.00 61.98 62.07 1x4r s VAL 70 Cb -0.21 -3.94 -0.03 0.00 0.00 0.00 0.00 36.38 32.19 1x4r s VAL 70 CO 0.08 -0.21 0.51 -0.62 0.00 0.00 0.00 175.10 174.86 1x4r s ASP 71 N 1.76 6.53 0.03 3.32 -1.08 -0.39 -0.02 116.67 126.82 1x4r s ASP 71 Ca 0.17 0.63 -0.18 0.00 -0.52 0.00 0.00 52.55 52.65 1x4r s ASP 71 Cb -0.16 -2.29 -0.21 0.00 -1.46 0.00 0.00 42.92 38.80 1x4r s ASP 71 CO 0.13 -0.19 1.16 -0.07 0.52 0.00 0.00 175.17 176.72 1x4r h LEU 72 N 8.09 0.63 -0.90 -1.34 3.38 -1.79 1.12 115.31 124.49 1x4r h LEU 72 Ca -0.33 -0.71 0.16 0.00 0.09 0.00 0.00 57.88 57.09 1x4r h LEU 72 Cb 1.15 -0.19 -0.16 0.00 0.09 0.00 0.00 40.66 41.55 1x4r h LEU 72 CO 0.73 1.25 -0.31 -1.28 0.09 0.00 0.00 178.44 178.92 1x4r h SER 73 N 0.07 -1.15 0.00 -0.43 0.87 -1.87 -1.75 113.55 109.29 1x4r h SER 73 Ca -0.07 0.28 0.00 0.00 -1.23 0.00 0.00 61.79 60.78 1x4r h SER 73 Cb 1.31 0.65 0.00 0.00 -0.44 0.00 0.00 62.40 63.92 1x4r h SER 73 CO 0.13 -0.30 -1.78 1.07 -0.53 0.00 0.00 176.83 175.42 1x4r n THR 74 N -5.52 0.00 -2.67 2.23 5.66 -1.25 -5.02 114.28 107.72 1x4r n THR 74 Ca 0.11 -0.40 -0.08 0.00 -3.05 0.00 0.00 64.05 60.63 1x4r n THR 74 Cb 0.42 0.16 0.04 0.00 -1.55 0.00 0.00 70.33 69.40 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 -2.09 -2.45 -3.83 1.09 4.13 0.37 -4.91 115.26 107.57 1x4r n ASN 75 Ca -0.03 -0.32 -0.13 0.00 1.68 0.00 0.00 54.58 55.78 1x4r n ASN 75 Cb 0.48 -2.86 -0.14 0.00 -1.54 0.00 0.00 39.78 35.71 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 -3.19 -0.02 0.18 3.41 2.01 -0.52 -0.29 115.64 117.23 1x4r s THR 76 Ca 0.04 0.06 -0.07 0.00 0.31 0.00 0.00 61.69 62.03 1x4r s THR 76 Cb -0.01 -0.08 -0.06 0.00 0.01 0.00 0.00 72.50 72.36 1x4r s THR 76 CO 0.37 0.02 0.46 0.00 -0.69 0.00 0.00 174.62 174.79 1x4r s ALA 77 N 0.33 3.68 -0.04 7.40 0.00 0.21 -1.26 121.76 132.08 1x4r s ALA 77 Ca -0.03 -0.42 -0.18 0.00 0.00 0.00 0.00 51.96 51.34 1x4r s ALA 77 Cb -0.04 -2.28 0.03 0.00 0.00 0.00 0.00 23.12 20.84 1x4r s ALA 77 CO -0.01 0.59 0.39 0.99 0.00 0.00 0.00 175.76 177.72 1x4r s THR 78 N -1.72 0.04 0.04 0.00 2.01 -0.27 -1.13 115.64 114.61 1x4r s THR 78 Ca 0.44 -0.34 0.00 0.00 0.31 0.00 0.00 61.69 62.10 1x4r s THR 78 Cb -0.12 -0.68 -0.03 0.00 0.01 0.00 0.00 72.50 71.69 1x4r s THR 78 CO 0.23 -0.19 -0.04 0.00 -0.69 0.00 0.00 174.62 173.93 1x4r s ALA 79 N -1.12 0.37 -2.00 7.40 0.00 -0.87 -0.23 121.76 125.31 1x4r s ALA 79 Ca -0.12 -0.85 0.10 0.00 0.00 0.00 0.00 51.96 51.10 1x4r s ALA 79 Cb -0.04 0.17 0.61 0.00 0.00 0.00 0.00 23.12 23.85 1x4r s ALA 79 CO 0.05 -0.20 1.05 -0.35 0.00 0.00 0.00 175.76 176.30 1x4r n PRO 80 N 1.04 0.49 0.01 0.00 -0.04 -1.26 -2.58 135.00 132.66 1x4r n PRO 80 Ca -0.20 0.00 -0.17 0.00 -0.04 0.00 0.00 63.50 63.08 1x4r n PRO 80 Cb 0.57 -1.32 -0.14 0.00 -0.04 0.00 0.00 33.50 32.57 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 0.19 0.00 0.54 4.20 -1.95 -3.48 115.11 114.61 1x4r h GLN 81 Ca 0.00 -0.33 0.00 0.00 0.06 0.00 0.00 58.65 58.38 1x4r h GLN 81 Cb 0.00 0.12 0.00 0.00 0.30 0.00 0.00 27.48 27.90 1x4r h GLN 81 CO 0.00 1.00 0.00 0.41 -0.67 0.00 0.00 178.83 179.57 1x4r n GLY 82 N 1.84 1.08 3.01 3.46 0.00 -1.06 -5.15 105.19 108.36 1x4r n GLY 82 Ca -0.26 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.58 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 0.72 0.01 1.61 -0.21 -1.26 -5.03 119.66 115.50 1x4r s GLN 83 Ca 0.00 -0.30 0.00 0.00 0.02 0.00 0.00 55.36 55.09 1x4r s GLN 83 Cb 0.00 -0.69 -0.01 0.00 1.00 0.00 0.00 33.01 33.31 1x4r s GLN 83 CO 0.00 0.17 -0.03 0.95 -2.12 0.00 0.00 175.29 174.26 1x4r s THR 84 N -0.12 0.15 0.28 -0.19 -4.23 -1.26 -2.04 115.64 108.23 1x4r s THR 84 Ca 0.02 -0.46 0.04 0.00 -1.18 0.00 0.00 61.69 60.11 1x4r s THR 84 Cb -0.04 -0.20 -0.04 0.00 1.34 0.00 0.00 72.50 73.56 1x4r s THR 84 CO -0.00 -0.20 0.20 -0.36 -0.54 0.00 0.00 174.62 173.72 1x4r s PHE 85 N -0.67 1.53 -0.15 3.99 0.08 -0.28 -4.51 117.98 117.98 1x4r s PHE 85 Ca -0.06 -1.49 0.02 0.00 0.12 0.00 0.00 56.93 55.51 1x4r s PHE 85 Cb -0.05 -0.71 0.01 0.00 -0.57 0.00 0.00 43.02 41.70 1x4r s PHE 85 CO -0.00 -0.70 -0.21 0.99 -0.10 0.00 0.00 175.22 175.19 1x4r s THR 86 N -3.71 2.11 -0.14 0.64 2.01 -1.11 0.63 115.64 116.07 1x4r s THR 86 Ca 0.39 -0.96 -0.12 0.00 0.31 0.00 0.00 61.69 61.31 1x4r s THR 86 Cb 0.04 -1.85 -0.05 0.00 0.01 0.00 0.00 72.50 70.66 1x4r s THR 86 CO 0.20 0.55 0.24 0.68 -0.69 0.00 0.00 174.62 175.59 1x4r s VAL 87 N 0.88 5.34 -0.01 3.82 -7.23 0.60 0.08 120.40 123.89 1x4r s VAL 87 Ca -0.05 0.43 0.05 0.00 -1.81 0.00 0.00 61.98 60.60 1x4r s VAL 87 Cb -0.15 -3.55 -0.01 0.00 0.56 0.00 0.00 36.38 33.22 1x4r s VAL 87 CO -0.03 0.47 -0.17 0.00 -0.31 0.00 0.00 175.10 175.06 1x4r s GLN 88 N -0.06 1.36 -0.14 4.82 -2.07 -0.60 -4.68 119.66 118.29 1x4r s GLN 88 Ca 0.15 -0.65 -0.12 0.00 -1.82 0.00 0.00 55.36 52.93 1x4r s GLN 88 Cb -0.13 -1.33 -0.05 0.00 -1.09 0.00 0.00 33.01 30.42 1x4r s GLN 88 CO 0.04 0.36 0.24 0.50 -1.32 0.00 0.00 175.29 175.11 1x4r s ARG 89 N -0.51 4.06 0.01 9.60 3.52 -1.26 -2.90 118.95 131.48 1x4r s ARG 89 Ca 0.06 0.02 0.02 0.00 -0.13 0.00 0.00 55.73 55.71 1x4r s ARG 89 Cb -0.07 -3.36 -0.01 0.00 -1.56 0.00 0.00 34.95 29.95 1x4r s ARG 89 CO -0.00 0.40 -0.07 -0.51 -0.81 0.00 0.00 175.30 174.30 1x4r s LEU 90 N 0.01 2.10 -0.20 -0.88 1.02 -1.02 -5.03 118.68 114.68 1x4r s LEU 90 Ca 0.15 -0.28 -0.05 0.00 0.02 0.00 0.00 54.13 53.98 1x4r s LEU 90 Cb -0.13 -0.29 -0.02 0.00 0.02 0.00 0.00 46.19 45.77 1x4r s LEU 90 CO 0.04 -0.01 -0.01 -0.69 0.02 0.00 0.00 176.35 175.69 1x4r s VAL 91 N -0.59 3.77 -1.16 -1.59 1.01 -1.26 -1.05 120.40 119.53 1x4r s VAL 91 Ca -0.02 -0.37 -0.20 0.00 0.00 0.00 0.00 61.98 61.39 1x4r s VAL 91 Cb -0.05 -2.70 0.06 0.00 0.00 0.00 0.00 36.38 33.69 1x4r s VAL 91 CO 0.00 0.43 1.58 -0.54 0.00 0.00 0.00 175.10 176.57 1x4r s LYS 92 N 1.12 3.79 -0.06 2.72 -0.14 -1.26 -4.83 119.74 121.08 1x4r s LYS 92 Ca 0.02 -1.57 -0.00 0.00 -1.36 0.00 0.00 55.97 53.06 1x4r s LYS 92 Cb -0.14 -5.44 0.04 0.00 -1.68 0.00 0.00 37.83 30.61 1x4r s LYS 92 CO 0.01 -2.22 2.00 0.00 -0.76 0.00 0.00 175.35 174.38 1x4r n ALA 93 N 8.58 4.21 -3.15 5.17 0.00 -1.26 -4.82 120.51 129.24 1x4r n ALA 93 Ca 0.41 -0.32 -0.34 0.00 0.00 0.00 0.00 53.44 53.18 1x4r n ALA 93 Cb 0.48 -1.07 -0.13 0.00 0.00 0.00 0.00 19.45 18.73 1x4r n ALA 93 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 1x4r s SER 94 N 1.64 4.62 0.40 0.00 1.04 -1.26 -5.08 113.70 115.05 1x4r s SER 94 Ca 0.06 -0.24 -0.26 0.00 0.48 0.00 0.00 55.95 55.99 1x4r s SER 94 Cb 0.05 -1.77 -0.10 0.00 0.10 0.00 0.00 66.02 64.29 1x4r s SER 94 CO -0.00 0.08 1.27 0.61 0.98 0.00 0.00 173.24 176.18 1x4r n GLY 95 N 4.12 0.55 0.00 7.32 0.00 -1.26 -4.84 105.19 111.07 1x4r n GLY 95 Ca -0.17 0.23 0.07 0.00 0.00 0.00 0.00 46.02 46.14 1x4r n GLY 95 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1x4r n PRO 96 N 0.19 0.49 -3.47 1.61 -0.04 -1.26 -4.84 135.00 127.68 1x4r n PRO 96 Ca 0.06 0.00 -0.21 0.00 -0.04 0.00 0.00 63.50 63.31 1x4r n PRO 96 Cb 0.39 -1.43 0.08 0.00 -0.04 0.00 0.00 33.50 32.49 1x4r n PRO 96 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1x4r n SER 97 N -0.93 -5.07 -4.88 3.54 7.64 -1.26 -5.00 113.62 107.66 1x4r n SER 97 Ca 0.10 -0.52 -0.29 0.00 1.01 0.00 0.00 58.87 59.17 1x4r n SER 97 Cb 0.05 -4.72 0.09 0.00 -1.01 0.00 0.00 64.21 58.62 1x4r n SER 97 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1x4r s SER 98 N -3.54 4.42 0.00 6.43 1.04 -1.26 -5.35 113.70 115.45 1x4r s SER 98 Ca 0.41 0.78 0.00 0.00 0.48 0.00 0.00 55.95 57.62 1x4r s SER 98 Cb -0.18 -1.26 0.00 0.00 0.10 0.00 0.00 66.02 64.68 1x4r s SER 98 CO 0.68 -1.96 0.00 0.61 0.98 0.00 0.00 173.24 173.55