#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 7.52 -0.15 1.61 0.01 -1.26 -4.98 113.70 116.45 1x4r s SER 2 Ca 0.00 1.81 -0.24 0.00 1.31 0.00 0.00 55.95 58.83 1x4r s SER 2 Cb 0.00 -2.57 -0.24 0.00 0.21 0.00 0.00 66.02 63.42 1x4r s SER 2 CO 0.00 0.09 0.54 0.77 0.41 0.00 0.00 173.24 175.05 1x4r h SER 3 N 4.70 0.09 0.00 2.44 4.64 -2.08 -3.48 113.55 119.87 1x4r h SER 3 Ca -0.45 -0.79 0.00 0.00 -0.47 0.00 0.00 61.79 60.08 1x4r h SER 3 Cb 1.20 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 1x4r h SER 3 CO 0.69 1.31 0.00 0.61 -0.87 0.00 0.00 176.83 178.57 1x4r n GLY 4 N 1.57 -0.33 3.00 -0.77 0.00 -1.26 -5.11 105.19 102.29 1x4r n GLY 4 Ca -0.21 0.01 -0.14 0.00 0.00 0.00 0.00 46.02 45.69 1x4r n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1x4r s SER 5 N -4.47 0.37 0.24 1.61 0.01 -1.26 -5.13 113.70 105.08 1x4r s SER 5 Ca 0.00 0.58 -0.31 0.00 1.31 0.00 0.00 55.95 57.52 1x4r s SER 5 Cb 0.00 0.70 -0.12 0.00 0.21 0.00 0.00 66.02 66.80 1x4r s SER 5 CO 0.00 -0.24 1.60 -0.24 0.41 0.00 0.00 173.24 174.77 1x4r n SER 6 N 5.35 3.63 -3.25 2.44 2.88 -1.26 -4.97 113.62 118.44 1x4r n SER 6 Ca -0.06 1.11 -0.04 0.00 -1.33 0.00 0.00 58.87 58.55 1x4r n SER 6 Cb 0.50 -1.54 -0.03 0.00 -0.75 0.00 0.00 64.21 62.39 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 0.72 -0.89 0.26 0.46 0.00 -1.26 -5.15 107.32 101.47 1x4r s GLY 7 Ca 0.70 -0.08 -0.07 0.00 0.00 0.00 0.00 44.72 45.27 1x4r s GLY 7 CO 0.42 3.38 0.55 0.54 0.00 0.00 0.00 173.10 177.99 1x4r s LYS 8 N 1.81 3.71 0.30 2.90 -0.14 -1.26 -5.09 119.74 121.95 1x4r s LYS 8 Ca 0.16 0.13 0.00 0.00 -1.36 0.00 0.00 55.97 54.90 1x4r s LYS 8 Cb -0.08 -2.65 -0.04 0.00 -1.68 0.00 0.00 37.83 33.39 1x4r s LYS 8 CO -0.08 0.26 0.49 0.45 -0.76 0.00 0.00 175.35 175.72 1x4r s SER 9 N -2.79 6.34 -1.21 2.83 0.15 -1.26 -4.48 113.70 113.27 1x4r s SER 9 Ca 0.45 0.43 -0.02 0.00 0.70 0.00 0.00 55.95 57.51 1x4r s SER 9 Cb -0.11 -2.02 -0.01 0.00 -1.71 0.00 0.00 66.02 62.17 1x4r s SER 9 CO 0.26 -0.20 0.87 -0.38 1.20 0.00 0.00 173.24 174.99 1x4r n ILE 10 N -1.39 -5.89 -2.44 6.45 -0.00 -1.26 -4.86 119.36 109.97 1x4r n ILE 10 Ca -0.05 -0.65 -0.38 0.00 -0.00 0.00 0.00 62.75 61.67 1x4r n ILE 10 Cb 0.55 -4.74 -0.02 0.00 -0.00 0.00 0.00 39.64 35.43 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 -5.48 3.48 0.50 0.38 1.81 -1.26 -4.96 118.95 113.41 1x4r s ARG 11 Ca 0.09 -1.42 -0.19 0.00 -1.72 0.00 0.00 55.73 52.49 1x4r s ARG 11 Cb -0.02 -5.39 -0.13 0.00 -0.45 0.00 0.00 34.95 28.97 1x4r s ARG 11 CO 0.77 -2.63 0.20 1.47 -0.68 0.00 0.00 175.30 174.42 1x4r n LEU 12 N 10.08 -1.67 0.00 2.53 -0.00 -1.26 -4.96 117.00 121.72 1x4r n LEU 12 Ca 0.43 0.74 -0.15 0.00 -0.00 0.00 0.00 56.01 57.02 1x4r n LEU 12 Cb 0.48 -0.99 0.12 0.00 -0.00 0.00 0.00 43.42 43.02 1x4r n LEU 12 CO 0.70 -3.91 0.40 0.00 -0.00 0.00 0.00 177.39 174.58 1x4r n ALA 13 N -1.42 -1.21 1.22 1.47 0.00 -1.26 -4.91 120.51 114.41 1x4r n ALA 13 Ca 0.10 -0.88 0.01 0.00 0.00 0.00 0.00 53.44 52.67 1x4r n ALA 13 Cb 0.45 -0.05 0.03 0.00 0.00 0.00 0.00 19.45 19.88 1x4r n ALA 13 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 1x4r n LYS 14 N -2.79 1.27 -0.09 0.00 -0.00 -1.26 -3.77 118.16 111.52 1x4r n LYS 14 Ca 0.08 -0.26 -0.17 0.00 -0.00 0.00 0.00 58.31 57.96 1x4r n LYS 14 Cb 0.30 -1.36 -0.11 0.00 -0.00 0.00 0.00 35.03 33.86 1x4r n LYS 14 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.40 178.33 1x4r h GLU 15 N 0.36 0.00 0.00 -1.58 5.08 -2.01 -3.31 114.58 113.11 1x4r h GLU 15 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1x4r h GLU 15 Cb 0.41 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.66 1x4r h GLU 15 CO 0.03 0.93 0.00 1.17 -1.00 0.00 0.00 179.01 180.14 1x4r n LYS 16 N -4.53 0.11 -0.41 2.33 3.00 -1.25 -3.47 118.16 113.94 1x4r n LYS 16 Ca -0.21 0.21 0.36 0.00 -0.00 0.00 0.00 58.31 58.67 1x4r n LYS 16 Cb 0.56 -1.50 0.60 0.00 0.00 0.00 0.00 35.03 34.69 1x4r n LYS 16 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1x4r n GLU 17 N -1.28 -0.03 -0.29 1.64 -0.58 -1.25 0.81 120.64 119.65 1x4r n GLU 17 Ca 0.03 1.13 0.12 0.00 -0.42 0.00 0.00 57.16 58.03 1x4r n GLU 17 Cb 0.06 -2.21 0.28 0.00 -0.57 0.00 0.00 31.44 28.99 1x4r n GLU 17 CO 0.00 0.00 0.00 1.03 -0.48 0.00 0.00 177.13 177.68 1x4r h SER 18 N 0.00 -0.05 -0.82 1.62 0.87 -1.87 0.94 113.55 114.25 1x4r h SER 18 Ca 0.79 0.20 0.33 0.00 -1.23 0.00 0.00 61.79 61.88 1x4r h SER 18 Cb 2.51 0.28 -0.14 0.00 -0.44 0.00 0.00 62.40 64.61 1x4r h SER 18 CO -0.44 -0.16 0.45 0.00 -0.53 0.00 0.00 176.83 176.15 1x4r n GLN 19 N -5.25 -0.04 0.21 2.24 10.64 0.24 0.78 117.38 126.20 1x4r n GLN 19 Ca 0.21 1.06 -0.15 0.00 -1.83 0.00 0.00 57.00 56.29 1x4r n GLN 19 Cb 0.66 -1.93 -0.08 0.00 -0.86 0.00 0.00 30.24 28.04 1x4r n GLN 19 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1x4r h ALA 20 N 1.52 -0.75 -0.25 2.61 0.00 -1.00 -0.89 119.26 120.50 1x4r h ALA 20 Ca 0.67 -0.11 -0.15 0.00 0.00 0.00 0.00 54.91 55.31 1x4r h ALA 20 Cb 1.81 0.53 -0.00 0.00 0.00 0.00 0.00 17.79 20.13 1x4r h ALA 20 CO -0.57 -0.96 -0.42 -0.44 0.00 0.00 0.00 179.25 176.85 1x4r h ASP 21 N -0.72 0.81 -0.85 0.00 3.32 0.22 0.21 116.42 119.40 1x4r h ASP 21 Ca -0.02 -0.53 0.20 0.00 0.02 0.00 0.00 57.03 56.71 1x4r h ASP 21 Cb 0.66 -0.23 -0.05 0.00 0.22 0.00 0.00 39.33 39.93 1x4r h ASP 21 CO -0.09 1.18 0.57 0.22 -1.72 0.00 0.00 179.24 179.41 1x4r h TYR 22 N 0.46 0.39 0.00 4.55 3.20 -0.49 0.37 116.97 125.45 1x4r h TYR 22 Ca 0.02 0.01 -0.11 0.00 3.14 0.00 0.00 58.73 61.79 1x4r h TYR 22 Cb 1.02 -0.12 -0.02 0.00 1.54 0.00 0.00 36.73 39.16 1x4r h TYR 22 CO 0.08 0.11 -1.07 -0.89 -1.64 0.00 0.00 178.16 174.75 1x4r n ILE 23 N -4.45 1.48 -0.30 1.81 5.41 -0.35 -4.43 119.36 118.52 1x4r n ILE 23 Ca 0.18 0.07 0.11 0.00 1.00 0.00 0.00 62.75 64.10 1x4r n ILE 23 Cb 0.72 -2.25 0.28 0.00 -0.71 0.00 0.00 39.64 37.68 1x4r n ILE 23 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 176.55 176.83 1x4r h SER 24 N -1.00 0.44 -1.09 4.38 0.02 -0.48 -0.97 113.55 114.84 1x4r h SER 24 Ca -0.16 0.13 0.35 0.00 -0.84 0.00 0.00 61.79 61.27 1x4r h SER 24 Cb 0.95 0.07 -0.08 0.00 0.14 0.00 0.00 62.40 63.48 1x4r h SER 24 CO -0.10 0.10 0.74 1.07 -1.14 0.00 0.00 176.83 177.50 1x4r n THR 25 N -4.96 -0.11 -3.92 -2.27 5.66 0.13 -3.03 114.28 105.78 1x4r n THR 25 Ca 0.20 1.16 -0.30 0.00 -3.05 0.00 0.00 64.05 62.06 1x4r n THR 25 Cb 0.57 -1.91 -0.15 0.00 -1.55 0.00 0.00 70.33 67.28 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 -4.57 2.68 0.10 1.09 1.13 -0.37 -5.10 117.35 112.31 1x4r s TYR 26 Ca -0.04 -2.13 -0.18 0.00 -1.41 0.00 0.00 57.07 53.31 1x4r s TYR 26 Cb 0.20 -2.00 0.04 0.00 -1.10 0.00 0.00 41.96 39.10 1x4r s TYR 26 CO 0.58 -0.85 0.43 0.54 -2.51 0.00 0.00 175.55 173.74 1x4r s VAL 27 N 1.29 0.06 -0.09 -3.49 0.11 -1.17 -4.12 120.40 112.98 1x4r s VAL 27 Ca 0.02 -0.47 -0.01 0.00 -2.93 0.00 0.00 61.98 58.58 1x4r s VAL 27 Cb -0.19 -1.08 0.03 0.00 -1.53 0.00 0.00 36.38 33.61 1x4r s VAL 27 CO -0.11 -0.26 -0.00 -0.70 -3.33 0.00 0.00 175.10 170.70 1x4r s GLU 28 N -3.32 0.70 -0.21 1.54 2.56 -0.75 -4.90 118.70 114.32 1x4r s GLU 28 Ca -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 54.97 54.95 1x4r s GLU 28 Cb 0.01 -1.20 0.00 0.00 2.00 0.00 0.00 34.13 34.94 1x4r s GLU 28 CO -0.09 -0.35 -0.10 -1.58 -0.56 0.00 0.00 175.26 172.58 1x4r s TRP 29 N 1.93 2.90 0.16 5.30 0.52 -1.26 -2.06 118.94 126.43 1x4r s TRP 29 Ca 0.04 -1.23 0.09 0.00 0.02 0.00 0.00 56.10 55.02 1x4r s TRP 29 Cb -0.13 -2.03 -0.04 0.00 -1.15 0.00 0.00 33.47 30.12 1x4r s TRP 29 CO -0.06 -0.66 -0.20 -0.65 0.02 0.00 0.00 176.95 175.41 1x4r s GLN 30 N 1.40 1.32 -0.02 4.98 -0.21 -1.18 -2.11 119.66 123.83 1x4r s GLN 30 Ca 0.05 -1.41 0.08 0.00 0.02 0.00 0.00 55.36 54.10 1x4r s GLN 30 Cb -0.14 -1.47 -0.02 0.00 1.00 0.00 0.00 33.01 32.38 1x4r s GLN 30 CO -0.07 0.31 -0.25 1.52 -2.12 0.00 0.00 175.29 174.68 1x4r s TYR 31 N -1.85 2.36 -0.46 0.91 1.13 -0.24 -1.82 117.35 117.37 1x4r s TYR 31 Ca 0.16 -0.42 -0.18 0.00 -1.41 0.00 0.00 57.07 55.22 1x4r s TYR 31 Cb -0.07 -1.50 0.04 0.00 -1.10 0.00 0.00 41.96 39.33 1x4r s TYR 31 CO 0.07 -0.01 0.54 0.42 -2.51 0.00 0.00 175.55 174.05 1x4r s ILE 32 N -0.63 4.98 0.88 -3.49 1.09 0.11 -2.14 121.20 122.00 1x4r s ILE 32 Ca 0.10 -0.42 -0.12 0.00 -1.10 0.00 0.00 60.65 59.12 1x4r s ILE 32 Cb -0.10 -4.17 0.12 0.00 -1.06 0.00 0.00 42.46 37.25 1x4r s ILE 32 CO -0.01 -0.61 1.11 -0.62 -0.10 0.00 0.00 174.94 174.71 1x4r s ASP 33 N 2.26 3.72 0.00 3.58 -1.08 0.74 -2.76 116.67 123.12 1x4r s ASP 33 Ca 0.14 1.17 0.00 0.00 -0.52 0.00 0.00 52.55 53.33 1x4r s ASP 33 Cb -0.18 -1.82 0.00 0.00 -1.46 0.00 0.00 42.92 39.46 1x4r s ASP 33 CO 0.13 -2.44 0.37 0.29 0.52 0.00 0.00 175.17 174.04 1x4r n LYS 34 N -3.72 0.00 -0.10 4.34 5.02 -1.26 -2.44 118.16 119.99 1x4r n LYS 34 Ca 0.07 0.37 0.07 0.00 -2.02 0.00 0.00 58.31 56.80 1x4r n LYS 34 Cb 0.58 -0.59 0.10 0.00 -0.02 0.00 0.00 35.03 35.10 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 -1.94 2.03 -4.15 4.39 2.85 -1.26 -5.03 115.26 112.15 1x4r n ASN 35 Ca 0.00 -2.79 -0.17 0.00 -0.11 0.00 0.00 54.58 51.51 1x4r n ASN 35 Cb 0.00 -0.34 -0.12 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 -2.29 0.96 -0.29 -1.44 1.09 -1.02 -5.13 121.20 113.08 1x4r s ILE 36 Ca 0.24 -1.29 0.03 0.00 -1.10 0.00 0.00 60.65 58.53 1x4r s ILE 36 Cb 0.21 -0.99 0.08 0.00 -1.06 0.00 0.00 42.46 40.69 1x4r s ILE 36 CO 0.02 -0.30 -0.04 -0.89 -0.10 0.00 0.00 174.94 173.63 1x4r s THR 37 N -1.43 2.12 0.41 2.92 2.01 -1.26 0.26 115.64 120.67 1x4r s THR 37 Ca -0.03 -1.86 0.06 0.00 0.31 0.00 0.00 61.69 60.17 1x4r s THR 37 Cb -0.09 -2.37 -0.07 0.00 0.01 0.00 0.00 72.50 69.98 1x4r s THR 37 CO 0.02 -0.26 0.02 -1.10 -0.69 0.00 0.00 174.62 172.60 1x4r s GLN 38 N 1.07 1.96 0.27 4.92 -1.52 -0.91 -4.97 119.66 120.47 1x4r s GLN 38 Ca -0.01 -2.13 0.10 0.00 -1.95 0.00 0.00 55.36 51.37 1x4r s GLN 38 Cb -0.19 -1.52 -0.04 0.00 -0.22 0.00 0.00 33.01 31.03 1x4r s GLN 38 CO -0.07 -0.11 -0.01 0.00 -0.25 0.00 0.00 175.29 174.85 1x4r s PHE 40 N -2.34 2.15 0.84 0.00 0.08 -0.90 -4.83 117.98 112.99 1x4r s PHE 40 Ca 0.32 0.58 -0.11 0.00 0.12 0.00 0.00 56.93 57.83 1x4r s PHE 40 Cb -0.06 -3.73 0.10 0.00 -0.57 0.00 0.00 43.02 38.76 1x4r s PHE 40 CO 0.20 -2.39 1.09 -0.51 -0.10 0.00 0.00 175.22 173.51 1x4r s ASP 41 N -4.56 3.98 0.55 1.36 1.01 -1.26 -4.70 116.67 113.05 1x4r s ASP 41 Ca 0.68 1.47 0.27 0.00 0.71 0.00 0.00 52.55 55.68 1x4r s ASP 41 Cb -0.09 -2.18 1.61 0.00 1.01 0.00 0.00 42.92 43.27 1x4r s ASP 41 CO 0.52 -2.32 2.17 0.07 0.21 0.00 0.00 175.17 175.82 1x4r h LYS 42 N -1.33 0.00 0.09 8.23 2.10 -1.99 0.25 116.57 123.93 1x4r h LYS 42 Ca -0.48 0.00 -0.32 0.00 -2.00 0.00 0.00 60.65 57.86 1x4r h LYS 42 Cb 1.27 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 32.58 1x4r h LYS 42 CO 0.56 0.06 -1.71 0.52 -2.00 0.00 0.00 179.45 176.87 1x4r h MET 43 N 0.00 0.19 -0.54 0.07 2.86 -2.03 -3.38 114.93 112.10 1x4r h MET 43 Ca -0.00 -0.33 -0.10 0.00 -2.06 0.00 0.00 59.70 57.21 1x4r h MET 43 Cb 0.14 0.12 -0.02 0.00 0.06 0.00 0.00 31.60 31.90 1x4r h MET 43 CO 0.01 1.16 -0.06 1.15 1.06 0.00 0.00 176.91 180.23 1x4r h THR 44 N -0.28 1.27 -0.89 2.22 2.02 -1.86 -3.06 112.91 112.32 1x4r h THR 44 Ca -0.39 -1.19 0.22 0.00 0.77 0.00 0.00 66.41 65.82 1x4r h THR 44 Cb 1.79 0.94 -0.17 0.00 -1.74 0.00 0.00 68.15 68.98 1x4r h THR 44 CO 0.00 0.42 -0.07 -0.46 0.37 0.00 0.00 175.52 175.79 1x4r n ASN 45 N -4.21 -0.18 0.04 4.18 6.94 0.87 0.14 115.26 123.04 1x4r n ASN 45 Ca 0.01 1.52 -0.15 0.00 -0.02 0.00 0.00 54.58 55.94 1x4r n ASN 45 Cb 0.37 -0.52 -0.05 0.00 -2.36 0.00 0.00 39.78 37.22 1x4r n ASN 45 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1x4r h MET 46 N 0.00 0.55 0.00 -3.83 -0.00 -1.75 -3.10 114.93 106.80 1x4r h MET 46 Ca 0.50 -0.55 0.00 0.00 -0.00 0.00 0.00 59.70 59.65 1x4r h MET 46 Cb 0.95 0.14 0.00 0.00 -0.00 0.00 0.00 31.60 32.69 1x4r h MET 46 CO -0.87 1.17 0.44 0.87 -0.00 0.00 0.00 176.91 178.52 1x4r h LYS 47 N 0.33 0.00 0.05 -0.10 1.57 0.13 0.25 116.57 118.80 1x4r h LYS 47 Ca -0.08 0.00 -0.38 0.00 -1.87 0.00 0.00 60.65 58.32 1x4r h LYS 47 Cb 1.54 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 33.80 1x4r h LYS 47 CO 0.17 0.00 -2.27 1.28 -0.57 0.00 0.00 179.45 178.06 1x4r n LEU 48 N -2.60 2.65 -0.20 2.94 4.77 -0.88 -4.18 117.00 119.49 1x4r n LEU 48 Ca -0.01 0.01 -0.10 0.00 -0.03 0.00 0.00 56.01 55.88 1x4r n LEU 48 Cb 0.47 -0.89 0.02 0.00 -2.33 0.00 0.00 43.42 40.69 1x4r n LEU 48 CO 0.09 0.87 0.78 1.05 -1.33 0.00 0.00 177.39 178.86 1x4r h GLU 49 N 0.03 1.06 -0.67 3.23 4.11 -0.62 -2.59 114.58 119.13 1x4r h GLU 49 Ca -0.51 -0.36 0.09 0.00 0.07 0.00 0.00 59.36 58.64 1x4r h GLU 49 Cb 1.97 -0.08 -0.04 0.00 0.50 0.00 0.00 28.75 31.10 1x4r h GLU 49 CO -0.01 1.06 0.44 -0.39 0.07 0.00 0.00 179.01 180.18 1x4r h VAL 50 N 0.95 0.94 0.00 -1.06 -1.51 -1.04 -0.04 116.25 114.50 1x4r h VAL 50 Ca 0.16 -0.19 -0.18 0.00 -1.23 0.00 0.00 66.70 65.25 1x4r h VAL 50 Cb 0.62 0.32 -0.02 0.00 -2.13 0.00 0.00 31.29 30.08 1x4r h VAL 50 CO 0.04 0.10 -0.86 0.00 -1.23 0.00 0.00 177.57 175.63 1x4r h ALA 51 N 1.66 0.58 -0.00 5.19 0.00 -1.66 -0.88 119.26 124.14 1x4r h ALA 51 Ca 0.30 -0.76 -0.15 0.00 0.00 0.00 0.00 54.91 54.30 1x4r h ALA 51 Cb 0.44 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 1x4r h ALA 51 CO -0.10 1.02 -0.72 2.35 0.00 0.00 0.00 179.25 181.80 1x4r h TRP 52 N 0.03 0.03 0.00 0.00 7.01 -0.75 0.18 115.95 122.45 1x4r h TRP 52 Ca -0.02 -0.02 -0.26 0.00 2.11 0.00 0.00 58.89 60.71 1x4r h TRP 52 Cb 1.50 -0.00 -0.04 0.00 -2.10 0.00 0.00 29.16 28.51 1x4r h TRP 52 CO 0.01 0.74 -1.53 0.87 -2.79 0.00 0.00 178.44 175.74 1x4r h LYS 53 N 0.02 0.00 -0.70 2.65 1.79 -1.07 -3.31 116.57 115.94 1x4r h LYS 53 Ca -0.01 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.46 1x4r h LYS 53 Cb 1.28 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.93 1x4r h LYS 53 CO 0.10 0.56 0.00 0.00 -1.08 0.00 0.00 179.45 179.02 1x4r n ALA 54 N -2.49 2.56 -3.87 3.86 0.00 -0.34 -4.84 120.51 115.39 1x4r n ALA 54 Ca -0.13 -0.11 -0.30 0.00 0.00 0.00 0.00 53.44 52.90 1x4r n ALA 54 Cb 1.00 -1.00 0.01 0.00 0.00 0.00 0.00 19.45 19.46 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 -0.08 -4.56 -2.18 0.00 5.02 -1.22 -4.94 118.16 110.20 1x4r n LYS 55 Ca 0.02 0.53 -0.28 0.00 -2.02 0.00 0.00 58.31 56.56 1x4r n LYS 55 Cb 0.23 -5.36 0.03 0.00 -0.02 0.00 0.00 35.03 29.92 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 -6.57 2.95 -0.14 1.97 -0.14 0.05 -5.02 119.74 112.84 1x4r s LYS 56 Ca 0.63 0.22 0.07 0.00 -1.36 0.00 0.00 55.97 55.54 1x4r s LYS 56 Cb -0.33 -2.17 -0.23 0.00 -1.68 0.00 0.00 37.83 33.42 1x4r s LYS 56 CO 0.78 -0.81 0.27 1.17 -0.76 0.00 0.00 175.35 176.00 1x4r n LYS 57 N -2.75 0.68 -3.54 1.68 0.00 -1.26 -4.76 118.16 108.22 1x4r n LYS 57 Ca 0.05 0.18 -0.13 0.00 0.00 0.00 0.00 58.31 58.42 1x4r n LYS 57 Cb 0.57 -1.65 -0.05 0.00 0.00 0.00 0.00 35.03 33.90 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 -6.27 -0.48 -0.05 3.14 1.47 -1.26 -2.36 116.67 110.86 1x4r s ASP 58 Ca -0.16 0.43 0.02 0.00 1.18 0.00 0.00 52.55 54.02 1x4r s ASP 58 Cb 0.07 0.41 0.01 0.00 -0.34 0.00 0.00 42.92 43.07 1x4r s ASP 58 CO 0.77 -0.50 -0.11 0.28 0.68 0.00 0.00 175.17 176.29 1x4r s THR 59 N -1.54 0.99 0.11 2.11 -1.32 0.99 -4.93 115.64 112.04 1x4r s THR 59 Ca -0.04 -0.42 -0.25 0.00 -1.21 0.00 0.00 61.69 59.78 1x4r s THR 59 Cb -0.00 -0.91 -0.07 0.00 -1.51 0.00 0.00 72.50 70.01 1x4r s THR 59 CO 0.02 0.32 0.77 -0.69 -2.21 0.00 0.00 174.62 172.83 1x4r s VAL 60 N 0.57 4.55 0.00 5.08 1.01 -1.26 -0.76 120.40 129.59 1x4r s VAL 60 Ca -0.11 1.67 -0.06 0.00 0.00 0.00 0.00 61.98 63.47 1x4r s VAL 60 Cb -0.14 -4.13 0.00 0.00 0.00 0.00 0.00 36.38 32.11 1x4r s VAL 60 CO 0.02 0.45 0.12 0.68 0.00 0.00 0.00 175.10 176.37 1x4r s VAL 61 N -0.61 0.08 -0.61 2.92 -7.23 0.07 -4.94 120.40 110.07 1x4r s VAL 61 Ca 0.37 -0.67 -0.28 0.00 -1.81 0.00 0.00 61.98 59.59 1x4r s VAL 61 Cb -0.22 -0.40 0.03 0.00 0.56 0.00 0.00 36.38 36.35 1x4r s VAL 61 CO 0.25 -0.37 1.26 -1.10 -0.31 0.00 0.00 175.10 174.83 1x4r s GLN 62 N -1.30 3.40 -0.18 4.82 1.11 -1.26 -0.18 119.66 126.07 1x4r s GLN 62 Ca -0.14 0.18 -0.00 0.00 0.01 0.00 0.00 55.36 55.41 1x4r s GLN 62 Cb -0.07 -4.07 0.01 0.00 -1.01 0.00 0.00 33.01 27.86 1x4r s GLN 62 CO 0.01 -1.84 -0.15 0.42 0.01 0.00 0.00 175.29 173.74 1x4r s ILE 63 N 5.36 2.52 -1.18 1.08 1.01 0.58 -4.65 121.20 125.91 1x4r s ILE 63 Ca 0.43 -0.80 -0.07 0.00 0.00 0.00 0.00 60.65 60.21 1x4r s ILE 63 Cb -0.08 -2.08 0.01 0.00 0.01 0.00 0.00 42.46 40.32 1x4r s ILE 63 CO 0.23 0.51 0.90 1.41 0.00 0.00 0.00 174.94 177.99 1x4r n HIS 64 N 4.45 -2.28 -2.04 3.97 8.25 -1.26 -1.83 115.22 124.49 1x4r n HIS 64 Ca -0.20 0.77 -0.16 0.00 -0.26 0.00 0.00 57.72 57.87 1x4r n HIS 64 Cb 0.51 -4.32 -0.03 0.00 1.12 0.00 0.00 29.99 27.27 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 -2.21 -4.91 -3.73 0.41 4.13 -1.26 -4.98 115.26 102.70 1x4r n ASN 65 Ca -0.01 0.12 -0.12 0.00 1.68 0.00 0.00 54.58 56.24 1x4r n ASN 65 Cb 0.56 -3.97 -0.13 0.00 -1.54 0.00 0.00 39.78 34.71 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 -4.36 0.24 0.21 3.52 -2.07 -0.76 -5.13 119.66 111.31 1x4r s GLN 66 Ca 0.00 0.53 -0.31 0.00 -1.82 0.00 0.00 55.36 53.76 1x4r s GLN 66 Cb 0.00 -0.08 -0.11 0.00 -1.09 0.00 0.00 33.01 31.73 1x4r s GLN 66 CO 0.00 -0.15 1.64 0.16 -1.32 0.00 0.00 175.29 175.62 1x4r s ASP 67 N 1.12 6.45 0.10 12.60 1.47 -1.26 -0.30 116.67 136.85 1x4r s ASP 67 Ca -0.08 2.80 0.06 0.00 1.18 0.00 0.00 52.55 56.51 1x4r s ASP 67 Cb -0.09 -2.61 -0.03 0.00 -0.34 0.00 0.00 42.92 39.85 1x4r s ASP 67 CO -0.08 -0.90 -0.15 -0.36 0.68 0.00 0.00 175.17 174.36 1x4r s PHE 68 N 0.88 1.38 -0.40 2.11 0.40 0.75 -4.76 117.98 118.35 1x4r s PHE 68 Ca 0.70 -0.50 -0.13 0.00 -0.60 0.00 0.00 56.93 56.41 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 0.35 0.12 0.27 0.99 0.70 0.00 0.00 175.22 177.65 1x4r s THR 69 N -1.67 4.82 -0.42 0.64 2.01 0.69 -0.75 115.64 120.95 1x4r s THR 69 Ca 0.04 -0.90 -0.20 0.00 0.31 0.00 0.00 61.69 60.94 1x4r s THR 69 Cb -0.08 -3.75 0.02 0.00 0.01 0.00 0.00 72.50 68.71 1x4r s THR 69 CO 0.03 -0.34 0.60 -0.69 -0.69 0.00 0.00 174.62 173.53 1x4r s VAL 70 N 1.59 4.89 -0.31 3.82 1.01 0.06 -1.22 120.40 130.23 1x4r s VAL 70 Ca 0.03 0.09 -0.21 0.00 0.00 0.00 0.00 61.98 61.89 1x4r s VAL 70 Cb -0.20 -4.15 -0.00 0.00 0.00 0.00 0.00 36.38 32.02 1x4r s VAL 70 CO 0.07 -0.52 0.67 -0.62 0.00 0.00 0.00 175.10 174.70 1x4r s ASP 71 N 1.94 6.53 0.06 3.32 2.15 -0.40 -0.01 116.67 130.25 1x4r s ASP 71 Ca 0.21 0.45 -0.17 0.00 0.43 0.00 0.00 52.55 53.46 1x4r s ASP 71 Cb -0.15 -2.35 -0.16 0.00 -0.30 0.00 0.00 42.92 39.97 1x4r s ASP 71 CO 0.17 -0.53 1.28 -0.07 -0.17 0.00 0.00 175.17 175.85 1x4r h LEU 72 N 9.27 0.64 -0.84 -1.34 3.38 -1.78 1.29 115.31 125.93 1x4r h LEU 72 Ca -0.26 -0.60 0.15 0.00 0.09 0.00 0.00 57.88 57.26 1x4r h LEU 72 Cb 1.11 -0.19 -0.15 0.00 0.09 0.00 0.00 40.66 41.52 1x4r h LEU 72 CO 0.83 1.12 -0.31 0.28 0.09 0.00 0.00 178.44 180.45 1x4r h SER 73 N 0.19 -1.12 0.00 -0.43 0.02 -1.86 -1.41 113.55 108.95 1x4r h SER 73 Ca -0.01 0.27 0.00 0.00 -0.84 0.00 0.00 61.79 61.21 1x4r h SER 73 Cb 1.06 0.62 0.00 0.00 0.14 0.00 0.00 62.40 64.22 1x4r h SER 73 CO 0.09 -0.29 -1.59 1.07 -1.14 0.00 0.00 176.83 174.97 1x4r n THR 74 N -5.50 0.00 -2.85 -2.27 5.66 -1.24 -5.01 114.28 103.07 1x4r n THR 74 Ca 0.10 -0.31 -0.11 0.00 -3.05 0.00 0.00 64.05 60.68 1x4r n THR 74 Cb 0.40 0.39 0.05 0.00 -1.55 0.00 0.00 70.33 69.63 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 -1.95 -2.80 -3.79 1.09 4.13 0.43 -4.91 115.26 107.46 1x4r n ASN 75 Ca -0.01 -0.42 -0.13 0.00 1.68 0.00 0.00 54.58 55.71 1x4r n ASN 75 Cb 0.46 -3.51 -0.13 0.00 -1.54 0.00 0.00 39.78 35.06 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 -3.24 -0.02 0.20 3.41 2.01 -0.35 -0.24 115.64 117.41 1x4r s THR 76 Ca 0.08 0.08 -0.07 0.00 0.31 0.00 0.00 61.69 62.08 1x4r s THR 76 Cb -0.01 -0.23 -0.06 0.00 0.01 0.00 0.00 72.50 72.21 1x4r s THR 76 CO 0.47 0.03 0.48 0.00 -0.69 0.00 0.00 174.62 174.92 1x4r s ALA 77 N 0.57 3.66 -0.06 7.40 0.00 0.21 -1.27 121.76 132.27 1x4r s ALA 77 Ca -0.04 -0.40 -0.18 0.00 0.00 0.00 0.00 51.96 51.34 1x4r s ALA 77 Cb -0.06 -2.30 0.04 0.00 0.00 0.00 0.00 23.12 20.80 1x4r s ALA 77 CO -0.03 0.56 0.41 0.99 0.00 0.00 0.00 175.76 177.69 1x4r s THR 78 N -1.77 0.03 0.05 0.00 2.01 -0.36 -1.08 115.64 114.52 1x4r s THR 78 Ca 0.45 -0.27 0.01 0.00 0.31 0.00 0.00 61.69 62.19 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 -0.15 -0.05 0.00 -0.69 0.00 0.00 174.62 173.96 1x4r s ALA 79 N -0.90 0.51 -2.00 7.40 0.00 -0.89 -0.22 121.76 125.66 1x4r s ALA 79 Ca -0.10 -0.90 0.12 0.00 0.00 0.00 0.00 51.96 51.09 1x4r s ALA 79 Cb -0.04 0.13 0.72 0.00 0.00 0.00 0.00 23.12 23.94 1x4r s ALA 79 CO 0.04 -0.16 1.15 -0.35 0.00 0.00 0.00 175.76 176.45 1x4r n PRO 80 N 1.00 0.49 0.05 0.00 -0.04 -1.26 -2.64 135.00 132.60 1x4r n PRO 80 Ca -0.20 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.07 1x4r n PRO 80 Cb 0.57 -1.39 -0.14 0.00 -0.04 0.00 0.00 33.50 32.50 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 0.29 0.00 0.54 1.08 -1.95 -3.48 115.11 111.59 1x4r h GLN 81 Ca 0.00 -0.50 0.00 0.00 -1.45 0.00 0.00 58.65 56.70 1x4r h GLN 81 Cb 0.00 0.19 0.00 0.00 -0.05 0.00 0.00 27.48 27.62 1x4r h GLN 81 CO 0.00 1.17 0.00 0.41 -0.95 0.00 0.00 178.83 179.46 1x4r n GLY 82 N 1.79 0.97 2.92 3.46 0.00 -1.08 -5.15 105.19 108.09 1x4r n GLY 82 Ca -0.22 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.66 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 0.22 0.01 1.61 1.11 -1.26 -5.04 119.66 116.31 1x4r s GLN 83 Ca 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 55.36 55.26 1x4r s GLN 83 Cb 0.00 -0.20 -0.01 0.00 -1.01 0.00 0.00 33.01 31.79 1x4r s GLN 83 CO 0.00 0.05 -0.02 0.95 0.01 0.00 0.00 175.29 176.29 1x4r s THR 84 N -0.10 0.09 0.31 -0.19 -4.23 -1.26 -2.09 115.64 108.17 1x4r s THR 84 Ca 0.01 -0.39 0.04 0.00 -1.18 0.00 0.00 61.69 60.16 1x4r s THR 84 Cb -0.01 -0.15 -0.04 0.00 1.34 0.00 0.00 72.50 73.64 1x4r s THR 84 CO -0.00 -0.19 0.17 -0.36 -0.54 0.00 0.00 174.62 173.70 1x4r s PHE 85 N -0.60 1.61 -0.15 3.99 0.08 -0.24 -4.59 117.98 118.08 1x4r s PHE 85 Ca -0.06 -1.41 0.01 0.00 0.12 0.00 0.00 56.93 55.60 1x4r s PHE 85 Cb -0.04 -0.84 0.00 0.00 -0.57 0.00 0.00 43.02 41.57 1x4r s PHE 85 CO -0.00 -0.56 -0.19 0.99 -0.10 0.00 0.00 175.22 175.36 1x4r s THR 86 N -3.59 2.37 -0.08 0.64 2.01 -1.11 0.67 115.64 116.55 1x4r s THR 86 Ca 0.36 -0.87 -0.10 0.00 0.31 0.00 0.00 61.69 61.38 1x4r s THR 86 Cb 0.05 -1.98 -0.05 0.00 0.01 0.00 0.00 72.50 70.53 1x4r s THR 86 CO 0.18 0.53 0.25 0.68 -0.69 0.00 0.00 174.62 175.57 1x4r s VAL 87 N 0.79 5.32 -0.03 3.82 -7.23 0.66 0.07 120.40 123.80 1x4r s VAL 87 Ca -0.07 0.46 0.03 0.00 -1.81 0.00 0.00 61.98 60.59 1x4r s VAL 87 Cb -0.15 -3.53 0.00 0.00 0.56 0.00 0.00 36.38 33.26 1x4r s VAL 87 CO -0.01 0.59 -0.11 0.00 -0.31 0.00 0.00 175.10 175.26 1x4r s GLN 88 N -0.93 1.16 -0.21 4.82 -2.07 -0.76 -4.66 119.66 117.02 1x4r s GLN 88 Ca 0.18 -0.38 -0.12 0.00 -1.82 0.00 0.00 55.36 53.22 1x4r s GLN 88 Cb -0.14 -1.06 -0.05 0.00 -1.09 0.00 0.00 33.01 30.67 1x4r s GLN 88 CO 0.07 0.14 0.23 0.50 -1.32 0.00 0.00 175.29 174.92 1x4r s ARG 89 N 0.16 4.16 -0.00 9.60 3.52 -1.26 -3.12 118.95 132.00 1x4r s ARG 89 Ca -0.03 -0.08 0.04 0.00 -0.13 0.00 0.00 55.73 55.52 1x4r s ARG 89 Cb -0.09 -3.49 -0.01 0.00 -1.56 0.00 0.00 34.95 29.79 1x4r s ARG 89 CO 0.01 0.12 -0.13 -0.51 -0.81 0.00 0.00 175.30 173.98 1x4r s LEU 90 N 0.85 2.05 0.04 -0.88 1.02 -0.87 -5.05 118.68 115.85 1x4r s LEU 90 Ca 0.12 -0.28 -0.17 0.00 0.02 0.00 0.00 54.13 53.82 1x4r s LEU 90 Cb -0.13 -0.65 -0.06 0.00 0.02 0.00 0.00 46.19 45.37 1x4r s LEU 90 CO 0.04 0.13 0.50 0.54 0.02 0.00 0.00 176.35 177.58 1x4r s VAL 91 N -0.41 4.85 -0.14 -1.59 0.11 -1.26 -1.81 120.40 120.15 1x4r s VAL 91 Ca 0.04 1.06 -0.07 0.00 -2.93 0.00 0.00 61.98 60.08 1x4r s VAL 91 Cb -0.05 -3.82 -0.04 0.00 -1.53 0.00 0.00 36.38 30.93 1x4r s VAL 91 CO -0.00 0.56 0.13 -0.54 -3.33 0.00 0.00 175.10 171.92 1x4r s LYS 92 N -1.10 3.60 0.13 1.54 -0.14 -1.26 -4.93 119.74 117.58 1x4r s LYS 92 Ca 0.27 -0.17 0.00 0.00 -1.36 0.00 0.00 55.97 54.71 1x4r s LYS 92 Cb -0.18 -3.22 0.00 0.00 -1.68 0.00 0.00 37.83 32.75 1x4r s LYS 92 CO 0.17 0.65 0.00 0.00 -0.76 0.00 0.00 175.35 175.41 1x4r n ALA 93 N 2.38 3.00 -1.37 5.17 0.00 -1.26 -4.91 120.51 123.52 1x4r n ALA 93 Ca -0.19 0.00 -0.44 0.00 0.00 0.00 0.00 53.44 52.81 1x4r n ALA 93 Cb 0.54 0.21 -0.01 0.00 0.00 0.00 0.00 19.45 20.19 1x4r n ALA 93 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 1x4r n SER 94 N -3.37 -1.84 0.00 0.00 2.88 -1.26 -4.32 113.62 105.71 1x4r n SER 94 Ca 0.00 0.94 0.00 0.00 -1.33 0.00 0.00 58.87 58.48 1x4r n SER 94 Cb 0.07 -0.97 0.00 0.00 -0.75 0.00 0.00 64.21 62.56 1x4r n SER 94 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1x4r n GLY 95 N 2.08 0.95 0.00 0.46 0.00 -1.26 -4.75 105.19 102.68 1x4r n GLY 95 Ca 0.13 -2.24 0.06 0.00 0.00 0.00 0.00 46.02 43.97 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 -1.22 0.49 0.09 1.61 -0.04 -1.26 -3.38 135.00 131.29 1x4r n PRO 96 Ca 0.00 0.00 -0.13 0.00 -0.04 0.00 0.00 63.50 63.33 1x4r n PRO 96 Cb 0.00 -1.36 -0.08 0.00 -0.04 0.00 0.00 33.50 32.01 1x4r n PRO 96 CO 0.00 0.00 0.00 0.66 -0.04 0.00 0.00 175.50 176.12 1x4r h SER 97 N 0.00 -0.23 -1.68 3.54 4.64 -1.85 -3.42 113.55 114.55 1x4r h SER 97 Ca 0.00 -0.27 -0.62 0.00 -0.47 0.00 0.00 61.79 60.42 1x4r h SER 97 Cb 0.00 0.06 -0.00 0.00 -0.31 0.00 0.00 62.40 62.15 1x4r h SER 97 CO 0.00 0.19 1.36 -1.54 -0.87 0.00 0.00 176.83 175.97 1x4r n SER 98 N -5.03 2.92 0.00 4.97 3.41 -1.22 -5.18 113.62 113.50 1x4r n SER 98 Ca -0.09 0.49 0.00 0.00 -0.26 0.00 0.00 58.87 59.01 1x4r n SER 98 Cb 0.25 -1.40 0.00 0.00 -0.26 0.00 0.00 64.21 62.80 1x4r n SER 98 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49