#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2yua s SER 2 N 0.00 2.51 0.56 1.61 0.01 -1.26 -5.15 113.70 111.98 2yua s SER 2 Ca 0.00 -0.74 -0.08 0.00 1.31 0.00 0.00 55.95 56.44 2yua s SER 2 Cb 0.00 -0.14 -0.03 0.00 0.21 0.00 0.00 66.02 66.06 2yua s SER 2 CO 0.00 0.01 0.91 -0.44 0.41 0.00 0.00 173.24 174.13 2yua s SER 3 N -2.17 6.17 0.04 2.44 0.01 -1.26 -5.10 113.70 113.84 2yua s SER 3 Ca 0.09 1.13 -0.05 0.00 1.31 0.00 0.00 55.95 58.43 2yua s SER 3 Cb -0.08 -2.29 -0.01 0.00 0.21 0.00 0.00 66.02 63.84 2yua s SER 3 CO 0.05 -0.76 0.08 -0.83 0.41 0.00 0.00 173.24 172.18 2yua s GLY 4 N -4.16 0.20 0.02 3.44 0.00 -1.26 -5.14 107.32 100.41 2yua s GLY 4 Ca 0.51 -0.59 -0.24 0.00 0.00 0.00 0.00 44.72 44.41 2yua s GLY 4 CO 0.49 -0.72 0.71 -1.35 0.00 0.00 0.00 173.10 172.23 2yua s SER 5 N -2.13 7.12 -0.11 1.64 1.04 -1.26 -5.06 113.70 114.94 2yua s SER 5 Ca -0.05 1.34 -0.10 0.00 0.48 0.00 0.00 55.95 57.62 2yua s SER 5 Cb -0.01 -2.43 0.03 0.00 0.10 0.00 0.00 66.02 63.71 2yua s SER 5 CO -0.05 0.02 0.30 -0.94 0.98 0.00 0.00 173.24 173.55 2yua s SER 6 N 0.02 -0.31 -0.30 7.02 1.04 -1.26 -5.14 113.70 114.77 2yua s SER 6 Ca 0.36 0.60 -0.13 0.00 0.48 0.00 0.00 55.95 57.26 2yua s SER 6 Cb -0.20 0.59 0.17 0.00 0.10 0.00 0.00 66.02 66.68 2yua s SER 6 CO 0.21 -0.11 0.96 -0.83 0.98 0.00 0.00 173.24 174.44 2yua s GLY 7 N 0.31 -0.30 -1.49 7.32 0.00 -1.26 -4.96 107.32 106.95 2yua s GLY 7 Ca -0.01 2.89 -0.11 0.00 0.00 0.00 0.00 44.72 47.49 2yua s GLY 7 CO -0.01 3.34 0.93 -1.26 0.00 0.00 0.00 173.10 176.10 2yua n SER 8 N 5.11 -4.11 0.00 1.64 2.88 -1.26 -4.86 113.62 113.03 2yua n SER 8 Ca -0.08 -0.79 0.00 0.00 -1.33 0.00 0.00 58.87 56.67 2yua n SER 8 Cb 0.52 -3.93 0.00 0.00 -0.75 0.00 0.00 64.21 60.06 2yua n SER 8 CO 0.00 0.00 0.00 1.67 -1.23 0.00 0.00 175.04 175.48 2yua n GLN 9 N -4.62 0.00 -2.57 -1.46 7.27 -1.26 -5.12 117.38 109.62 2yua n GLN 9 Ca -0.03 0.00 -0.05 0.00 0.07 0.00 0.00 57.00 56.99 2yua n GLN 9 Cb 0.56 -0.49 -0.04 0.00 2.41 0.00 0.00 30.24 32.67 2yua n GLN 9 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2yua n GLY 10 N 3.01 -5.16 3.90 1.69 0.00 -1.26 -5.02 105.19 102.35 2yua n GLY 10 Ca 0.00 1.64 -0.25 0.00 0.00 0.00 0.00 46.02 47.41 2yua n GLY 10 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2yua s ASP 11 N -0.75 6.08 -0.01 1.61 1.01 -1.26 -5.12 116.67 118.23 2yua s ASP 11 Ca -0.26 0.05 0.06 0.00 0.71 0.00 0.00 52.55 53.12 2yua s ASP 11 Cb 0.02 -1.75 -0.03 0.00 1.01 0.00 0.00 42.92 42.17 2yua s ASP 11 CO 0.78 0.03 -0.20 0.00 0.21 0.00 0.00 175.17 175.99 2yua s SER 13 N -0.89 0.08 0.13 0.00 0.15 -1.26 -5.12 113.70 106.79 2yua s SER 13 Ca 0.12 -0.91 -0.35 0.00 0.70 0.00 0.00 55.95 55.51 2yua s SER 13 Cb -0.10 0.41 -0.16 0.00 -1.71 0.00 0.00 66.02 64.46 2yua s SER 13 CO 0.01 -0.86 1.20 0.00 1.20 0.00 0.00 173.24 174.79 2yua n TYR 14 N -0.19 1.28 -1.46 3.44 4.11 -1.26 -4.72 117.16 118.36 2yua n TYR 14 Ca -0.07 0.70 -0.49 0.00 -0.00 0.00 0.00 57.90 58.04 2yua n TYR 14 Cb 0.63 -2.28 -0.07 0.00 -0.00 0.00 0.00 39.34 37.62 2yua n TYR 14 CO 0.00 0.00 0.00 0.43 -0.00 0.00 0.00 176.86 177.29 2yua n SER 15 N 2.16 2.06 0.00 9.48 7.64 -1.26 -4.70 113.62 129.01 2yua n SER 15 Ca 0.17 0.33 0.00 0.00 1.01 0.00 0.00 58.87 60.37 2yua n SER 15 Cb 0.21 -1.27 0.00 0.00 -1.01 0.00 0.00 64.21 62.14 2yua n SER 15 CO 0.00 0.00 0.00 -2.11 -3.01 0.00 0.00 175.04 169.92 2yua n ARG 16 N 8.29 2.52 -1.32 1.43 -4.01 -1.26 -4.79 116.66 117.52 2yua n ARG 16 Ca 0.42 0.00 -0.05 0.00 -1.04 0.00 0.00 57.85 57.18 2yua n ARG 16 Cb 0.25 -0.89 0.12 0.00 -3.04 0.00 0.00 32.46 28.89 2yua n ARG 16 CO 0.00 0.00 0.00 -2.37 -3.04 0.00 0.00 177.63 172.22 2yua n THR 17 N -1.79 2.10 0.42 8.89 5.66 -1.26 -4.84 114.28 123.45 2yua n THR 17 Ca 0.00 -3.41 -0.17 0.00 -3.05 0.00 0.00 64.05 57.43 2yua n THR 17 Cb 0.39 -0.38 -0.08 0.00 -1.55 0.00 0.00 70.33 68.71 2yua n THR 17 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2yua h ALA 18 N 1.53 -1.19 -0.83 1.79 0.00 -1.95 -2.27 119.26 116.33 2yua h ALA 18 Ca 0.11 -0.24 0.25 0.00 0.00 0.00 0.00 54.91 55.03 2yua h ALA 18 Cb 1.28 0.42 -0.15 0.00 0.00 0.00 0.00 17.79 19.34 2yua h ALA 18 CO 0.30 -1.11 0.08 1.28 0.00 0.00 0.00 179.25 179.80 2yua n LEU 19 N -5.15 -0.04 0.01 0.00 4.77 -1.26 0.10 117.00 115.43 2yua n LEU 19 Ca -0.13 1.40 -0.13 0.00 -0.03 0.00 0.00 56.01 57.12 2yua n LEU 19 Cb 0.43 -0.54 -0.09 0.00 -2.33 0.00 0.00 43.42 40.89 2yua n LEU 19 CO 0.32 -1.44 0.73 1.88 -1.33 0.00 0.00 177.39 177.56 2yua h TYR 20 N 0.00 -0.00 -0.07 -1.77 -1.99 -1.84 -3.22 116.97 108.08 2yua h TYR 20 Ca 0.53 -0.00 0.04 0.00 2.00 0.00 0.00 58.73 61.30 2yua h TYR 20 Cb 1.16 0.00 -0.06 0.00 2.00 0.00 0.00 36.73 39.83 2yua h TYR 20 CO -0.36 0.28 -0.31 0.22 -0.00 0.00 0.00 178.16 177.99 2yua h ASP 21 N -0.29 -0.93 -0.93 3.88 1.82 0.13 0.25 116.42 120.35 2yua h ASP 21 Ca -0.00 0.13 0.18 0.00 -0.39 0.00 0.00 57.03 56.95 2yua h ASP 21 Cb 0.28 0.39 -0.17 0.00 0.68 0.00 0.00 39.33 40.51 2yua h ASP 21 CO 0.00 -0.36 -0.26 0.18 -1.61 0.00 0.00 179.24 177.19 2yua n LEU 22 N -5.40 -0.39 0.06 2.28 4.32 -0.12 -2.01 117.00 115.73 2yua n LEU 22 Ca -0.04 1.60 -0.03 0.00 -0.02 0.00 0.00 56.01 57.51 2yua n LEU 22 Cb 0.32 -0.46 -0.02 0.00 -1.62 0.00 0.00 43.42 41.64 2yua n LEU 22 CO 0.18 -1.51 0.12 -0.07 -1.22 0.00 0.00 177.39 174.88 2yua h LEU 23 N 0.00 -0.19 0.00 2.23 4.07 -1.40 -3.49 115.31 116.53 2yua h LEU 23 Ca 0.42 0.01 0.00 0.00 0.08 0.00 0.00 57.88 58.38 2yua h LEU 23 Cb 0.65 0.05 0.00 0.00 1.08 0.00 0.00 40.66 42.44 2yua h LEU 23 CO -0.95 0.15 0.00 0.61 -1.08 0.00 0.00 178.44 177.17 2yua n GLY 24 N 1.11 0.98 3.75 0.83 0.00 0.80 -4.88 105.19 107.79 2yua n GLY 24 Ca -0.03 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.71 2yua n GLY 24 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2yua s VAL 25 N -0.98 4.31 0.79 1.61 -7.23 -1.14 -5.02 120.40 112.75 2yua s VAL 25 Ca 0.00 -0.99 -0.11 0.00 -1.81 0.00 0.00 61.98 59.07 2yua s VAL 25 Cb 0.00 -3.12 0.07 0.00 0.56 0.00 0.00 36.38 33.89 2yua s VAL 25 CO 0.00 0.02 1.09 -2.16 -0.31 0.00 0.00 175.10 173.74 2yua s PRO 26 N -2.67 2.09 0.55 4.82 0.04 -1.26 -4.49 135.00 134.09 2yua s PRO 26 Ca 0.29 1.11 0.37 0.00 0.04 0.00 0.00 61.00 62.81 2yua s PRO 26 Cb -0.11 -1.88 2.00 0.00 0.04 0.00 0.00 34.50 34.55 2yua s PRO 26 CO 0.21 -1.74 2.12 0.66 0.04 0.00 0.00 177.00 178.29 2yua h SER 27 N -1.20 0.00 -0.19 6.66 4.64 -1.98 -0.90 113.55 120.58 2yua h SER 27 Ca -0.44 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 60.73 2yua h SER 27 Cb 1.24 0.00 -0.12 0.00 -0.31 0.00 0.00 62.40 63.21 2yua h SER 27 CO 0.52 0.00 -0.60 1.07 -0.87 0.00 0.00 176.83 176.95 2yua n THR 28 N -2.80 2.23 -0.76 2.95 5.66 -1.26 -5.06 114.28 115.24 2yua n THR 28 Ca -0.02 -3.44 -0.24 0.00 -3.05 0.00 0.00 64.05 57.29 2yua n THR 28 Cb 0.07 -0.43 0.21 0.00 -1.55 0.00 0.00 70.33 68.63 2yua n THR 28 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2yua n ALA 29 N -0.97 -3.11 -2.46 1.79 0.00 -0.35 -5.07 120.51 110.34 2yua n ALA 29 Ca 0.25 -1.29 -0.26 0.00 0.00 0.00 0.00 53.44 52.14 2yua n ALA 29 Cb 0.77 -0.10 -0.11 0.00 0.00 0.00 0.00 19.45 20.02 2yua n ALA 29 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 177.50 177.42 2yua s THR 30 N -2.43 2.50 0.25 0.00 -1.32 -1.26 -5.00 115.64 108.39 2yua s THR 30 Ca 0.56 -2.11 -0.04 0.00 -1.21 0.00 0.00 61.69 58.89 2yua s THR 30 Cb -0.07 -2.24 0.24 0.00 -1.51 0.00 0.00 72.50 68.92 2yua s THR 30 CO 0.44 -0.21 1.68 1.56 -2.21 0.00 0.00 174.62 175.88 2yua h GLN 31 N 2.85 0.26 -0.88 7.08 7.50 -1.97 0.33 115.11 130.27 2yua h GLN 31 Ca -0.44 -0.02 0.19 0.00 0.50 0.00 0.00 58.65 58.88 2yua h GLN 31 Cb 1.22 -0.06 -0.07 0.00 0.05 0.00 0.00 27.48 28.63 2yua h GLN 31 CO 0.53 0.17 0.58 0.00 -1.50 0.00 0.00 178.83 178.61 2yua h ALA 32 N 1.63 2.16 0.01 3.87 0.00 -2.00 -2.19 119.26 122.74 2yua h ALA 32 Ca 0.43 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.36 2yua h ALA 32 Cb 0.75 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.50 2yua h ALA 32 CO -0.53 -0.43 -0.00 1.96 0.00 0.00 0.00 179.25 180.25 2yua h GLN 33 N 0.44 -0.01 -0.95 0.00 4.20 -0.81 -2.78 115.11 115.19 2yua h GLN 33 Ca 0.46 0.00 0.34 0.00 0.06 0.00 0.00 58.65 59.51 2yua h GLN 33 Cb 1.09 0.00 -0.11 0.00 0.30 0.00 0.00 27.48 28.76 2yua h GLN 33 CO -0.18 -0.01 0.60 -0.89 -0.67 0.00 0.00 178.83 177.68 2yua n ILE 34 N -3.23 -0.20 0.00 2.54 5.41 -0.46 0.79 119.36 124.21 2yua n ILE 34 Ca -0.00 1.33 -0.08 0.00 1.00 0.00 0.00 62.75 65.00 2yua n ILE 34 Cb 0.00 -2.18 -0.06 0.00 -0.71 0.00 0.00 39.64 36.69 2yua n ILE 34 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 176.55 177.05 2yua h LYS 35 N 0.00 -0.12 -0.92 0.38 3.64 -1.51 -2.48 116.57 115.55 2yua h LYS 35 Ca 0.63 0.01 0.17 0.00 -1.27 0.00 0.00 60.65 60.19 2yua h LYS 35 Cb 1.98 0.03 -0.10 0.00 -0.41 0.00 0.00 32.23 33.72 2yua h LYS 35 CO -0.38 0.28 0.51 0.00 -2.27 0.00 0.00 179.45 177.60 2yua h ALA 36 N -0.53 1.45 -0.39 5.00 0.00 0.68 0.39 119.26 125.86 2yua h ALA 36 Ca -0.01 0.08 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 2yua h ALA 36 Cb 0.46 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 2yua h ALA 36 CO 0.02 -0.07 -0.14 0.00 0.00 0.00 0.00 179.25 179.07 2yua h ALA 37 N 1.60 0.54 -0.25 0.00 0.00 -0.75 -2.17 119.26 118.23 2yua h ALA 37 Ca 0.52 -0.34 -0.04 0.00 0.00 0.00 0.00 54.91 55.05 2yua h ALA 37 Cb 0.76 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 2yua h ALA 37 CO -0.37 0.44 -0.03 -0.92 0.00 0.00 0.00 179.25 178.36 2yua h TYR 38 N 0.58 0.40 0.28 0.00 3.20 -0.67 -3.01 116.97 117.75 2yua h TYR 38 Ca 0.09 -0.04 -0.01 0.00 3.14 0.00 0.00 58.73 61.91 2yua h TYR 38 Cb 0.67 -0.12 0.00 0.00 1.54 0.00 0.00 36.73 38.83 2yua h TYR 38 CO 0.05 0.43 -0.13 1.88 -1.64 0.00 0.00 178.16 178.75 2yua h TYR 39 N 0.37 -0.34 -1.09 -3.82 -1.99 -0.82 -3.24 116.97 106.04 2yua h TYR 39 Ca 0.08 -0.01 0.41 0.00 2.00 0.00 0.00 58.73 61.21 2yua h TYR 39 Cb 0.31 0.11 -0.14 0.00 2.00 0.00 0.00 36.73 39.01 2yua h TYR 39 CO 0.01 -0.21 0.66 2.89 -0.00 0.00 0.00 178.16 181.50 2yua n ARG 40 N -3.88 -0.04 0.08 4.88 1.85 -0.83 -0.36 116.66 118.37 2yua n ARG 40 Ca -0.05 1.17 -0.11 0.00 -1.00 0.00 0.00 57.85 57.86 2yua n ARG 40 Cb 0.15 -2.21 -0.07 0.00 -1.05 0.00 0.00 32.46 29.28 2yua n ARG 40 CO 0.00 0.00 0.00 1.96 -0.01 0.00 0.00 177.63 179.58 2yua h GLN 41 N 0.00 -0.50 -0.72 2.89 1.08 -1.55 -1.94 115.11 114.37 2yua h GLN 41 Ca 0.78 0.03 0.19 0.00 -1.45 0.00 0.00 58.65 58.20 2yua h GLN 41 Cb 2.31 0.11 -0.14 0.00 -0.05 0.00 0.00 27.48 29.72 2yua h GLN 41 CO -0.53 -0.33 -0.01 0.00 -0.95 0.00 0.00 178.83 177.00 2yua h PHE 43 N 0.00 -0.53 -0.91 0.00 3.04 -1.42 -2.32 116.94 114.81 2yua h PHE 43 Ca 0.43 0.01 0.24 0.00 3.98 0.00 0.00 57.97 62.63 2yua h PHE 43 Cb 0.85 0.21 -0.13 0.00 2.56 0.00 0.00 35.95 39.44 2yua h PHE 43 CO -0.39 -0.29 0.38 -0.07 -2.02 0.00 0.00 178.31 175.92 2yua h LEU 44 N -0.40 0.28 -7.58 0.59 3.38 0.11 -3.25 115.31 108.45 2yua h LEU 44 Ca 0.02 0.17 -0.66 0.00 0.09 0.00 0.00 57.88 57.50 2yua h LEU 44 Cb 0.40 0.17 -0.40 0.00 0.09 0.00 0.00 40.66 40.93 2yua h LEU 44 CO -0.09 -0.07 -0.65 -0.31 0.09 0.00 0.00 178.44 177.41 2yua s TYR 45 N -5.86 3.51 0.18 1.13 1.51 -0.88 -5.04 117.35 111.91 2yua s TYR 45 Ca -0.11 -3.02 -0.01 0.00 -1.01 0.00 0.00 57.07 52.92 2yua s TYR 45 Cb 0.26 -2.92 -0.04 0.00 -0.11 0.00 0.00 41.96 39.14 2yua s TYR 45 CO 0.78 -0.87 0.37 -1.01 -1.11 0.00 0.00 175.55 173.71 2yua s HIS 46 N 0.41 3.48 -0.45 2.71 3.76 -1.21 -4.72 115.29 119.27 2yua s HIS 46 Ca 0.13 0.38 0.24 0.00 -0.15 0.00 0.00 55.06 55.66 2yua s HIS 46 Cb -0.22 -1.87 1.00 0.00 1.11 0.00 0.00 32.58 32.60 2yua s HIS 46 CO -0.04 0.41 1.72 -0.35 -0.85 0.00 0.00 174.74 175.63 2yua n PRO 47 N -0.42 0.20 -0.04 8.40 -0.04 -1.26 -2.07 135.00 139.77 2yua n PRO 47 Ca -0.04 0.44 -0.22 0.00 -0.04 0.00 0.00 63.50 63.64 2yua n PRO 47 Cb 0.53 -1.89 -0.13 0.00 -0.04 0.00 0.00 33.50 31.97 2yua n PRO 47 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 2yua n ASP 48 N -2.28 2.03 0.12 3.54 8.00 -1.26 -2.18 116.55 124.52 2yua n ASP 48 Ca 0.02 0.29 -0.13 0.00 0.71 0.00 0.00 54.79 55.68 2yua n ASP 48 Cb 0.23 -0.91 -0.08 0.00 -0.02 0.00 0.00 41.12 40.34 2yua n ASP 48 CO 0.00 0.00 0.00 0.03 -0.39 0.00 0.00 177.20 176.84 2yua h ARG 49 N -0.35 -0.30 -0.03 -1.24 -0.00 -1.95 -3.31 114.38 107.20 2yua h ARG 49 Ca -0.40 0.02 -0.08 0.00 -0.50 0.00 0.00 59.98 59.02 2yua h ARG 49 Cb 1.75 0.07 0.01 0.00 0.00 0.00 0.00 29.97 31.80 2yua h ARG 49 CO -0.03 0.01 -0.31 -0.91 0.00 0.00 0.00 179.97 178.73 2yua h ASN 50 N -0.62 0.32 -4.01 7.04 2.35 -1.63 -3.48 115.58 115.55 2yua h ASN 50 Ca -0.03 -0.71 -0.27 0.00 -0.55 0.00 0.00 56.30 54.74 2yua h ASN 50 Cb 0.45 -0.10 0.08 0.00 0.05 0.00 0.00 38.32 38.80 2yua h ASN 50 CO 0.05 0.99 -0.44 -0.24 -1.65 0.00 0.00 177.43 176.14 2yua n SER 51 N -4.45 -4.86 -0.81 5.81 2.88 -0.93 -3.87 113.62 107.39 2yua n SER 51 Ca -0.09 -0.33 0.00 0.00 -1.33 0.00 0.00 58.87 57.12 2yua n SER 51 Cb 0.51 -3.51 0.00 0.00 -0.75 0.00 0.00 64.21 60.47 2yua n SER 51 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2yua n GLY 52 N -1.46 0.57 3.78 0.46 0.00 -1.26 -5.05 105.19 102.23 2yua n GLY 52 Ca -0.01 -0.37 -0.36 0.00 0.00 0.00 0.00 46.02 45.28 2yua n GLY 52 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2yua s SER 53 N -2.51 6.61 -0.00 1.61 0.15 -1.25 -4.97 113.70 113.35 2yua s SER 53 Ca 0.00 2.07 -0.24 0.00 0.70 0.00 0.00 55.95 58.48 2yua s SER 53 Cb 0.00 -2.59 -0.14 0.00 -1.71 0.00 0.00 66.02 61.58 2yua s SER 53 CO 0.00 -0.59 1.06 0.00 1.20 0.00 0.00 173.24 174.91 2yua h ALA 54 N 2.32 -0.63 -0.18 5.45 0.00 -1.96 -1.38 119.26 122.87 2yua h ALA 54 Ca -0.49 -0.19 0.05 0.00 0.00 0.00 0.00 54.91 54.29 2yua h ALA 54 Cb 1.22 0.24 -0.06 0.00 0.00 0.00 0.00 17.79 19.20 2yua h ALA 54 CO 0.62 -0.66 -0.20 0.93 0.00 0.00 0.00 179.25 179.94 2yua h GLU 55 N -1.02 -0.22 -0.52 0.00 4.39 -2.02 -2.11 114.58 113.07 2yua h GLU 55 Ca -0.06 0.01 0.06 0.00 0.34 0.00 0.00 59.36 59.71 2yua h GLU 55 Cb 0.58 0.05 -0.05 0.00 -0.10 0.00 0.00 28.75 29.23 2yua h GLU 55 CO 0.11 -0.15 0.22 0.00 -1.16 0.00 0.00 179.01 178.03 2yua h ALA 56 N 0.82 0.66 -0.58 3.43 0.00 -1.98 -2.96 119.26 118.65 2yua h ALA 56 Ca 0.11 0.05 0.05 0.00 0.00 0.00 0.00 54.91 55.12 2yua h ALA 56 Cb 0.40 -0.01 -0.07 0.00 0.00 0.00 0.00 17.79 18.11 2yua h ALA 56 CO -0.31 -0.15 -0.34 0.00 0.00 0.00 0.00 179.25 178.44 2yua n ALA 57 N -2.38 -0.37 -0.15 0.00 0.00 -0.52 0.61 120.51 117.70 2yua n ALA 57 Ca 0.05 0.49 -0.04 0.00 0.00 0.00 0.00 53.44 53.95 2yua n ALA 57 Cb 0.18 0.00 0.05 0.00 0.00 0.00 0.00 19.45 19.68 2yua n ALA 57 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 2yua h GLU 58 N 0.00 0.36 0.27 0.00 4.39 -1.53 -2.16 114.58 115.90 2yua h GLU 58 Ca 0.09 -0.02 -0.01 0.00 0.34 0.00 0.00 59.36 59.76 2yua h GLU 58 Cb 0.24 -0.08 -0.00 0.00 -0.10 0.00 0.00 28.75 28.80 2yua h GLU 58 CO -0.55 0.24 -0.19 -0.09 -1.16 0.00 0.00 179.01 177.26 2yua h ARG 59 N 0.37 -0.43 -0.98 2.33 2.43 0.27 0.76 114.38 119.13 2yua h ARG 59 Ca 0.22 0.03 0.24 0.00 -0.81 0.00 0.00 59.98 59.66 2yua h ARG 59 Cb 0.19 0.10 -0.18 0.00 -0.42 0.00 0.00 29.97 29.66 2yua h ARG 59 CO -0.20 -0.28 -0.07 0.35 -1.51 0.00 0.00 179.97 178.26 2yua h PHE 60 N -0.44 -0.21 -0.19 2.20 3.57 -0.06 0.50 116.94 122.30 2yua h PHE 60 Ca -0.04 0.08 -0.01 0.00 3.53 0.00 0.00 57.97 61.53 2yua h PHE 60 Cb 0.36 0.25 -0.01 0.00 2.79 0.00 0.00 35.95 39.35 2yua h PHE 60 CO -0.03 -0.43 0.09 1.15 -2.23 0.00 0.00 178.31 176.86 2yua h THR 61 N 0.01 1.14 0.54 4.41 2.02 -1.17 -3.11 112.91 116.75 2yua h THR 61 Ca 0.55 -0.42 -0.02 0.00 0.77 0.00 0.00 66.41 67.28 2yua h THR 61 Cb 1.04 1.08 0.00 0.00 -1.74 0.00 0.00 68.15 68.53 2yua h THR 61 CO -0.95 0.14 -0.28 0.03 0.37 0.00 0.00 175.52 174.83 2yua h ARG 62 N 0.17 -0.73 -0.83 6.66 3.08 0.23 -3.03 114.38 119.93 2yua h ARG 62 Ca 0.06 0.05 0.12 0.00 0.07 0.00 0.00 59.98 60.28 2yua h ARG 62 Cb 0.14 0.17 -0.13 0.00 0.08 0.00 0.00 29.97 30.23 2yua h ARG 62 CO -0.01 -0.49 -0.35 -0.89 -1.07 0.00 0.00 179.97 177.16 2yua n ILE 63 N -5.43 -0.46 -0.34 2.04 5.41 0.75 0.19 119.36 121.52 2yua n ILE 63 Ca -0.12 1.95 0.11 0.00 1.00 0.00 0.00 62.75 65.68 2yua n ILE 63 Cb 0.32 -2.54 0.29 0.00 -0.71 0.00 0.00 39.64 37.00 2yua n ILE 63 CO 0.00 0.00 0.00 -1.28 0.00 0.00 0.00 176.55 175.27 2yua h SER 64 N 0.00 0.74 -0.89 4.38 0.87 -1.47 -0.42 113.55 116.77 2yua h SER 64 Ca 0.26 0.09 0.22 0.00 -1.23 0.00 0.00 61.79 61.13 2yua h SER 64 Cb 0.47 -0.04 -0.13 0.00 -0.44 0.00 0.00 62.40 62.26 2yua h SER 64 CO -0.81 0.29 0.38 1.56 -0.53 0.00 0.00 176.83 177.71 2yua h GLN 65 N 0.76 0.37 -0.34 2.24 1.08 0.21 0.45 115.11 119.88 2yua h GLN 65 Ca 0.54 -0.02 -0.06 0.00 -1.45 0.00 0.00 58.65 57.66 2yua h GLN 65 Cb 0.79 -0.08 -0.02 0.00 -0.05 0.00 0.00 27.48 28.12 2yua h GLN 65 CO -0.37 0.24 -0.03 0.00 -0.95 0.00 0.00 178.83 177.72 2yua h ALA 66 N 1.72 1.31 0.00 3.87 0.00 -0.98 -1.53 119.26 123.65 2yua h ALA 66 Ca 0.56 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 55.24 2yua h ALA 66 Cb 1.07 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.71 2yua h ALA 66 CO -0.54 0.47 0.00 0.98 0.00 0.00 0.00 179.25 180.15 2yua n TYR 67 N -4.25 0.00 -0.01 0.00 9.36 0.16 -1.70 117.16 120.71 2yua n TYR 67 Ca 0.01 0.00 -0.01 0.00 3.32 0.00 0.00 57.90 61.22 2yua n TYR 67 Cb 0.27 0.00 -0.00 0.00 -0.63 0.00 0.00 39.34 38.98 2yua n TYR 67 CO 0.00 0.00 0.00 0.28 0.22 0.00 0.00 176.86 177.36 2yua n VAL 68 N -0.93 0.20 0.06 2.97 0.31 -0.58 -2.53 118.33 117.83 2yua n VAL 68 Ca 0.13 0.45 -0.01 0.00 -0.01 0.00 0.00 64.34 64.90 2yua n VAL 68 Cb 0.06 -1.62 0.29 0.00 -0.91 0.00 0.00 33.84 31.65 2yua n VAL 68 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 2yua h VAL 69 N -0.14 1.23 0.00 2.52 2.07 -1.63 -3.02 116.25 117.28 2yua h VAL 69 Ca 0.00 -1.05 -0.24 0.00 0.82 0.00 0.00 66.70 66.23 2yua h VAL 69 Cb 0.11 1.27 -0.04 0.00 -1.52 0.00 0.00 31.29 31.11 2yua h VAL 69 CO 0.00 0.33 -1.78 0.18 0.02 0.00 0.00 177.57 176.32 2yua n LEU 70 N -4.19 0.60 -0.38 2.57 4.77 -0.69 -3.05 117.00 116.63 2yua n LEU 70 Ca -0.00 0.27 0.32 0.00 -0.03 0.00 0.00 56.01 56.57 2yua n LEU 70 Cb 0.34 0.20 0.54 0.00 -2.33 0.00 0.00 43.42 42.17 2yua n LEU 70 CO 0.40 0.29 0.98 0.61 -1.33 0.00 0.00 177.39 178.34 2yua n GLY 71 N 1.52 -0.67 3.21 -0.72 0.00 -1.05 -4.18 105.19 103.30 2yua n GLY 71 Ca -0.17 0.60 -0.24 0.00 0.00 0.00 0.00 46.02 46.21 2yua n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2yua s SER 72 N -4.33 2.21 0.07 1.61 0.01 -1.26 -5.01 113.70 107.00 2yua s SER 72 Ca -0.06 -0.46 -0.28 0.00 1.31 0.00 0.00 55.95 56.46 2yua s SER 72 Cb 0.25 -0.19 -0.17 0.00 0.21 0.00 0.00 66.02 66.11 2yua s SER 72 CO 0.65 0.15 1.62 0.00 0.41 0.00 0.00 173.24 176.07 2yua h ALA 73 N 5.08 -0.49 -0.91 1.44 0.00 -1.89 -2.96 119.26 119.52 2yua h ALA 73 Ca -0.40 -0.12 0.15 0.00 0.00 0.00 0.00 54.91 54.54 2yua h ALA 73 Cb 1.16 0.19 -0.16 0.00 0.00 0.00 0.00 17.79 18.98 2yua h ALA 73 CO 0.45 -0.75 -0.34 1.15 0.00 0.00 0.00 179.25 179.76 2yua h THR 74 N -0.54 0.05 -0.40 0.00 2.02 -1.94 0.27 112.91 112.37 2yua h THR 74 Ca -0.05 0.00 0.08 0.00 0.77 0.00 0.00 66.41 67.21 2yua h THR 74 Cb 0.41 0.05 -0.07 0.00 -1.74 0.00 0.00 68.15 66.80 2yua h THR 74 CO 0.08 0.00 -0.04 -0.07 0.37 0.00 0.00 175.52 175.86 2yua h LEU 75 N -0.03 -0.25 -0.53 2.58 3.38 -1.77 0.27 115.31 118.97 2yua h LEU 75 Ca 0.36 0.10 0.11 0.00 0.09 0.00 0.00 57.88 58.54 2yua h LEU 75 Cb 0.61 0.20 -0.11 0.00 0.09 0.00 0.00 40.66 41.45 2yua h LEU 75 CO -0.93 -0.08 -0.20 0.03 0.09 0.00 0.00 178.44 177.35 2yua h ARG 76 N 0.06 -0.07 -0.63 1.13 3.08 -0.33 -0.19 114.38 117.44 2yua h ARG 76 Ca 0.19 0.00 -0.08 0.00 0.07 0.00 0.00 59.98 60.17 2yua h ARG 76 Cb 0.29 0.02 -0.02 0.00 0.08 0.00 0.00 29.97 30.33 2yua h ARG 76 CO -0.36 -0.05 0.08 0.00 -1.07 0.00 0.00 179.97 178.58 2yua h ARG 77 N -0.07 1.05 -0.12 0.04 3.08 -0.83 -3.08 114.38 114.44 2yua h ARG 77 Ca 0.25 -0.29 0.04 0.00 0.07 0.00 0.00 59.98 60.05 2yua h ARG 77 Cb 0.46 -0.12 -0.06 0.00 0.08 0.00 0.00 29.97 30.33 2yua h ARG 77 CO -0.59 0.98 -0.37 0.87 -1.07 0.00 0.00 179.97 179.80 2yua h LYS 78 N 0.96 -0.43 -0.67 0.04 1.57 0.78 -0.30 116.57 118.52 2yua h LYS 78 Ca 0.19 0.03 0.13 0.00 -1.87 0.00 0.00 60.65 59.13 2yua h LYS 78 Cb 0.46 0.10 -0.09 0.00 0.08 0.00 0.00 32.23 32.77 2yua h LYS 78 CO 0.02 -0.29 0.18 -0.92 -0.57 0.00 0.00 179.45 177.86 2yua h TYR 79 N -0.45 0.29 0.00 -1.35 3.20 -1.24 0.44 116.97 117.85 2yua h TYR 79 Ca 0.08 0.04 -0.02 0.00 3.14 0.00 0.00 58.73 61.97 2yua h TYR 79 Cb 0.59 -0.02 -0.00 0.00 1.54 0.00 0.00 36.73 38.83 2yua h TYR 79 CO -0.44 -0.02 -0.09 -0.44 -1.64 0.00 0.00 178.16 175.53 2yua h ASP 80 N 0.30 0.00 -0.62 -2.11 3.32 -1.22 -0.93 116.42 115.17 2yua h ASP 80 Ca 0.36 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.41 2yua h ASP 80 Cb 0.55 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.10 2yua h ASP 80 CO -0.43 0.09 0.00 0.54 -1.72 0.00 0.00 179.24 177.72 2yua n ARG 81 N -3.73 3.50 -1.11 3.56 5.12 0.13 -4.92 116.66 119.21 2yua n ARG 81 Ca -0.02 -2.80 -0.04 0.00 -1.93 0.00 0.00 57.85 53.06 2yua n ARG 81 Cb 0.19 -1.80 -0.02 0.00 -1.16 0.00 0.00 32.46 29.67 2yua n ARG 81 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2yua n GLY 82 N 1.07 0.37 0.21 -0.13 0.00 0.02 -4.79 105.19 101.94 2yua n GLY 82 Ca 0.24 -0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.37 2yua n GLY 82 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 2yua h LEU 83 N 0.00 0.00 -9.38 0.99 3.38 -1.00 -3.44 115.31 105.85 2yua h LEU 83 Ca -0.08 0.00 -0.54 0.00 0.09 0.00 0.00 57.88 57.35 2yua h LEU 83 Cb 1.07 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.81 2yua h LEU 83 CO 0.12 0.16 0.63 -0.22 0.09 0.00 0.00 178.44 179.22 2yua s LEU 84 N -6.38 4.32 0.17 1.67 2.96 -1.21 -4.91 118.68 115.30 2yua s LEU 84 Ca 0.04 1.89 0.08 0.00 -0.22 0.00 0.00 54.13 55.92 2yua s LEU 84 Cb 0.07 -3.57 -0.04 0.00 0.50 0.00 0.00 46.19 43.16 2yua s LEU 84 CO 0.66 -0.52 -0.07 -0.44 -1.32 0.00 0.00 176.35 174.65 2yua s SER 85 N 1.31 4.41 0.53 3.68 0.01 -1.26 -4.90 113.70 117.48 2yua s SER 85 Ca 0.57 -0.51 0.39 0.00 1.31 0.00 0.00 55.95 57.71 2yua s SER 85 Cb -0.26 -0.82 1.57 0.00 0.21 0.00 0.00 66.02 66.72 2yua s SER 85 CO 0.25 0.11 1.73 0.44 0.41 0.00 0.00 173.24 176.17 2yua h ASP 86 N 2.91 0.04 -0.89 2.44 3.32 -2.00 0.22 116.42 122.46 2yua h ASP 86 Ca -0.47 0.01 0.21 0.00 0.02 0.00 0.00 57.03 56.80 2yua h ASP 86 Cb 1.20 0.01 -0.12 0.00 0.22 0.00 0.00 39.33 40.64 2yua h ASP 86 CO 0.55 -0.01 0.41 -0.08 -1.72 0.00 0.00 179.24 178.39 2yua h GLU 87 N 0.03 0.43 0.68 3.56 4.22 -1.99 -1.82 114.58 119.69 2yua h GLU 87 Ca 0.69 -0.03 -0.03 0.00 0.08 0.00 0.00 59.36 60.07 2yua h GLU 87 Cb 2.68 -0.10 0.01 0.00 0.50 0.00 0.00 28.75 31.84 2yua h GLU 87 CO -0.05 0.29 -0.33 0.22 -2.18 0.00 0.00 179.01 176.95 2yua h ASP 88 N 0.44 -0.78 -0.94 1.04 3.58 -0.95 0.42 116.42 119.23 2yua h ASP 88 Ca 0.55 -0.01 0.08 0.00 0.42 0.00 0.00 57.03 58.08 2yua h ASP 88 Cb 1.00 0.20 -0.11 0.00 1.72 0.00 0.00 39.33 42.14 2yua h ASP 88 CO -0.50 -0.46 -0.56 0.18 -2.88 0.00 0.00 179.24 175.02 2yua n LEU 89 N -5.43 -1.00 0.18 2.28 4.77 -0.72 0.94 117.00 118.02 2yua n LEU 89 Ca -0.13 1.68 0.04 0.00 -0.03 0.00 0.00 56.01 57.57 2yua n LEU 89 Cb 0.38 -0.22 0.33 0.00 -2.33 0.00 0.00 43.42 41.58 2yua n LEU 89 CO 0.34 -1.37 0.66 0.08 -1.33 0.00 0.00 177.39 175.78 2yua h ARG 90 N 0.00 0.00 -5.17 3.23 0.11 -1.49 -3.48 114.38 107.57 2yua h ARG 90 Ca 0.15 0.00 -0.21 0.00 0.10 0.00 0.00 59.98 60.02 2yua h ARG 90 Cb 0.39 0.00 0.01 0.00 1.11 0.00 0.00 29.97 31.48 2yua h ARG 90 CO -0.89 0.41 -0.84 0.41 0.10 0.00 0.00 179.97 179.16 2yua n GLY 91 N 0.13 0.10 0.18 0.08 0.00 0.27 -4.79 105.19 101.17 2yua n GLY 91 Ca -0.01 0.61 0.14 0.00 0.00 0.00 0.00 46.02 46.76 2yua n GLY 91 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2yua h PRO 92 N 1.89 0.00 0.00 1.61 0.13 -1.86 -3.44 132.00 130.33 2yua h PRO 92 Ca -0.30 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.83 2yua h PRO 92 Cb 0.94 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.07 2yua h PRO 92 CO 0.12 0.00 0.00 0.41 -0.23 0.00 0.00 178.00 178.30 2yua n GLY 93 N -0.03 -0.48 3.60 1.56 0.00 -1.26 -5.09 105.19 103.49 2yua n GLY 93 Ca 0.01 0.07 -0.62 0.00 0.00 0.00 0.00 46.02 45.49 2yua n GLY 93 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2yua n SER 94 N 0.00 1.54 0.00 1.61 3.41 -1.26 -4.51 113.62 114.41 2yua n SER 94 Ca 0.00 0.98 0.00 0.00 -0.26 0.00 0.00 58.87 59.59 2yua n SER 94 Cb 0.00 -0.99 0.00 0.00 -0.26 0.00 0.00 64.21 62.96 2yua n SER 94 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2yua n GLY 95 N 5.05 0.32 3.77 5.00 0.00 -1.26 -5.06 105.19 113.01 2yua n GLY 95 Ca 0.36 -2.23 -0.32 0.00 0.00 0.00 0.00 46.02 43.83 2yua n GLY 95 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2yua s PRO 96 N 0.00 2.65 0.28 1.61 0.04 -1.26 -5.07 135.00 133.25 2yua s PRO 96 Ca 0.00 1.33 0.05 0.00 0.04 0.00 0.00 61.00 62.42 2yua s PRO 96 Cb 0.00 -1.94 -0.06 0.00 0.04 0.00 0.00 34.50 32.55 2yua s PRO 96 CO 0.00 -1.36 -0.00 -1.54 0.04 0.00 0.00 177.00 174.14 2yua s SER 97 N -2.80 2.39 -0.16 6.66 1.04 -1.26 -5.04 113.70 114.52 2yua s SER 97 Ca 0.65 -1.26 -0.30 0.00 0.48 0.00 0.00 55.95 55.52 2yua s SER 97 Cb -0.20 -0.09 0.13 0.00 0.10 0.00 0.00 66.02 65.96 2yua s SER 97 CO 0.46 -0.48 1.01 -0.94 0.98 0.00 0.00 173.24 174.27 2yua s SER 98 N -3.42 -0.35 0.00 7.02 1.04 -1.26 -5.29 113.70 111.44 2yua s SER 98 Ca 0.32 0.35 0.00 0.00 0.48 0.00 0.00 55.95 57.10 2yua s SER 98 Cb 0.06 0.29 0.00 0.00 0.10 0.00 0.00 66.02 66.47 2yua s SER 98 CO 0.12 -0.34 0.04 0.61 0.98 0.00 0.00 173.24 174.65