#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jr8 h LYS 9 N 0.00 -0.14 -0.51 -0.67 1.63 -2.05 -2.18 116.57 112.65 1jr8 h LYS 9 Ca 0.00 0.01 -0.05 0.00 -0.85 0.00 0.00 60.65 59.76 1jr8 h LYS 9 Cb 0.00 0.03 -0.02 0.00 -0.60 0.00 0.00 32.23 31.64 1jr8 h LYS 9 CO 0.00 0.21 0.13 0.28 -3.45 0.00 0.00 179.45 176.62 1jr8 h VAL 10 N -0.51 1.24 -0.72 2.00 2.07 -2.05 -1.90 116.25 116.38 1jr8 h VAL 10 Ca -0.01 -0.83 0.08 0.00 0.82 0.00 0.00 66.70 66.76 1jr8 h VAL 10 Cb 0.42 0.81 -0.07 0.00 -1.52 0.00 0.00 31.29 30.93 1jr8 h VAL 10 CO 0.02 0.30 0.38 0.50 0.02 0.00 0.00 177.57 178.80 1jr8 h LYS 11 N 0.70 0.65 -0.31 1.57 3.64 -1.99 0.42 116.57 121.25 1jr8 h LYS 11 Ca 0.16 -0.04 -0.15 0.00 -1.27 0.00 0.00 60.65 59.35 1jr8 h LYS 11 Cb 0.31 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 31.98 1jr8 h LYS 11 CO -0.00 0.43 -0.43 0.87 -2.27 0.00 0.00 179.45 178.05 1jr8 h LYS 12 N 0.67 0.76 -0.53 1.90 1.57 -1.18 -1.55 116.57 118.21 1jr8 h LYS 12 Ca 0.34 -0.41 -0.10 0.00 -1.87 0.00 0.00 60.65 58.61 1jr8 h LYS 12 Cb 0.31 0.02 -0.02 0.00 0.08 0.00 0.00 32.23 32.62 1jr8 h LYS 12 CO -0.24 1.04 -0.05 0.93 -0.57 0.00 0.00 179.45 180.56 1jr8 h GLU 13 N 0.62 0.97 -0.61 3.15 5.08 -0.66 -0.73 114.58 122.40 1jr8 h GLU 13 Ca 0.04 -0.34 -0.08 0.00 -1.00 0.00 0.00 59.36 57.99 1jr8 h GLU 13 Cb 0.99 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 30.14 1jr8 h GLU 13 CO 0.09 1.00 0.07 0.28 -1.00 0.00 0.00 179.01 179.45 1jr8 h VAL 14 N 0.84 1.26 -0.13 3.13 2.07 -0.90 -2.25 116.25 120.27 1jr8 h VAL 14 Ca 0.14 -1.04 -0.00 0.00 0.82 0.00 0.00 66.70 66.62 1jr8 h VAL 14 Cb 0.60 0.72 -0.01 0.00 -1.52 0.00 0.00 31.29 31.08 1jr8 h VAL 14 CO 0.04 0.38 0.06 1.23 0.02 0.00 0.00 177.57 179.30 1jr8 h GLY 15 N 1.02 0.19 1.00 2.17 0.00 -0.88 -0.80 103.07 105.78 1jr8 h GLY 15 Ca 0.18 -0.10 0.00 0.00 0.00 0.00 0.00 47.33 47.42 1jr8 h GLY 15 CO 0.02 0.09 0.31 3.21 0.00 0.00 0.00 176.54 180.17 1jr8 h ARG 16 N 0.08 0.63 -0.59 4.80 3.08 -1.03 -1.36 114.38 119.99 1jr8 h ARG 16 Ca 0.04 -0.04 -0.02 0.00 0.07 0.00 0.00 59.98 60.04 1jr8 h ARG 16 Cb 0.12 -0.14 -0.03 0.00 0.08 0.00 0.00 29.97 30.00 1jr8 h ARG 16 CO -0.01 0.42 0.30 0.00 -1.07 0.00 0.00 179.97 179.62 1jr8 h ALA 17 N 1.17 0.76 -0.59 0.04 0.00 -1.29 -2.12 119.26 117.24 1jr8 h ALA 17 Ca 0.18 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 1jr8 h ALA 17 Cb -0.07 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.46 1jr8 h ALA 17 CO -0.04 0.31 0.27 0.77 0.00 0.00 0.00 179.25 180.56 1jr8 h SER 18 N 0.81 0.78 -0.65 0.00 0.02 -0.79 -1.90 113.55 111.82 1jr8 h SER 18 Ca 0.21 -0.14 -0.07 0.00 -0.84 0.00 0.00 61.79 60.94 1jr8 h SER 18 Cb 0.09 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 62.40 1jr8 h SER 18 CO -0.03 0.71 0.12 -0.50 -1.14 0.00 0.00 176.83 175.98 1jr8 h TRP 19 N 0.80 1.13 -0.41 3.45 -0.00 -1.11 1.00 115.95 120.80 1jr8 h TRP 19 Ca 0.20 -0.15 0.03 0.00 -0.00 0.00 0.00 58.89 58.97 1jr8 h TRP 19 Cb 0.14 -0.31 -0.04 0.00 -0.00 0.00 0.00 29.16 28.96 1jr8 h TRP 19 CO 0.00 0.95 0.20 -0.22 -0.00 0.00 0.00 178.44 179.37 1jr8 h LYS 20 N 0.98 0.40 -0.03 0.49 1.63 -1.12 0.39 116.57 119.31 1jr8 h LYS 20 Ca 0.20 -0.02 -0.00 0.00 -0.85 0.00 0.00 60.65 59.97 1jr8 h LYS 20 Cb 0.42 -0.09 -0.00 0.00 -0.60 0.00 0.00 32.23 31.96 1jr8 h LYS 20 CO 0.01 0.26 0.01 -0.92 -3.45 0.00 0.00 179.45 175.36 1jr8 h TYR 21 N 0.41 0.04 -0.08 1.91 3.20 -1.11 -2.58 116.97 118.77 1jr8 h TYR 21 Ca 0.18 -0.00 0.04 0.00 3.14 0.00 0.00 58.73 62.08 1jr8 h TYR 21 Cb 0.09 -0.01 -0.06 0.00 1.54 0.00 0.00 36.73 38.29 1jr8 h TYR 21 CO -0.10 0.19 -0.33 0.35 -1.64 0.00 0.00 178.16 176.63 1jr8 h PHE 22 N -0.12 -0.90 -0.19 -3.82 3.57 -0.37 -0.12 116.94 114.98 1jr8 h PHE 22 Ca 0.01 0.03 -0.08 0.00 3.53 0.00 0.00 57.97 61.46 1jr8 h PHE 22 Cb 0.17 0.41 -0.01 0.00 2.79 0.00 0.00 35.95 39.30 1jr8 h PHE 22 CO -0.02 -0.41 -0.25 0.45 -2.23 0.00 0.00 178.31 175.85 1jr8 h HIS 23 N -0.43 0.40 -0.37 0.41 3.86 -0.98 -2.24 115.15 115.79 1jr8 h HIS 23 Ca 0.08 -0.08 -0.16 0.00 -1.16 0.00 0.00 60.37 59.05 1jr8 h HIS 23 Cb 0.56 -0.10 -0.01 0.00 1.06 0.00 0.00 27.41 28.92 1jr8 h HIS 23 CO -0.38 0.59 -0.39 1.15 0.86 0.00 0.00 177.93 179.75 1jr8 h THR 24 N 0.32 1.27 -0.31 2.45 2.02 -1.09 -1.91 112.91 115.66 1jr8 h THR 24 Ca 0.05 -1.57 -0.00 0.00 0.77 0.00 0.00 66.41 65.66 1jr8 h THR 24 Cb 0.62 1.40 -0.01 0.00 -1.74 0.00 0.00 68.15 68.42 1jr8 h THR 24 CO 0.04 0.52 0.18 0.25 0.37 0.00 0.00 175.52 176.89 1jr8 h LEU 25 N 0.73 0.37 -1.02 2.58 6.46 -0.75 -2.60 115.31 121.09 1jr8 h LEU 25 Ca 0.06 -0.05 -0.07 0.00 -0.12 0.00 0.00 57.88 57.70 1jr8 h LEU 25 Cb 0.98 -0.09 -0.02 0.00 -0.73 0.00 0.00 40.66 40.79 1jr8 h LEU 25 CO 0.09 0.32 -0.02 -0.07 -0.62 0.00 0.00 178.44 178.14 1jr8 h LEU 26 N 0.39 0.65 -1.24 2.25 3.38 -1.35 -2.44 115.31 116.96 1jr8 h LEU 26 Ca 0.11 -0.15 0.00 0.00 0.09 0.00 0.00 57.88 57.93 1jr8 h LEU 26 Cb 0.01 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.59 1jr8 h LEU 26 CO -0.02 0.73 0.00 0.00 0.09 0.00 0.00 178.44 179.24 1jr8 h ALA 27 N 1.34 1.00 -0.19 1.53 0.00 -1.01 -2.67 119.26 119.26 1jr8 h ALA 27 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.04 1jr8 h ALA 27 Cb 0.43 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.22 1jr8 h ALA 27 CO 0.02 0.00 0.00 0.54 0.00 0.00 0.00 179.25 179.81 1jr8 n ARG 28 N -2.66 2.04 -1.88 0.00 5.12 -0.93 -4.96 116.66 113.39 1jr8 n ARG 28 Ca 0.01 -1.91 -0.35 0.00 -1.93 0.00 0.00 57.85 53.67 1jr8 n ARG 28 Cb 0.24 -1.41 0.05 0.00 -1.16 0.00 0.00 32.46 30.18 1jr8 n ARG 28 CO 0.00 0.00 0.00 0.12 -1.93 0.00 0.00 177.63 175.82 1jr8 s PHE 29 N -1.47 2.34 0.68 -1.55 5.36 -1.01 -4.94 117.98 117.39 1jr8 s PHE 29 Ca 0.28 1.53 -0.17 0.00 -0.96 0.00 0.00 56.93 57.62 1jr8 s PHE 29 Cb 0.18 -3.46 0.01 0.00 -0.34 0.00 0.00 43.02 39.41 1jr8 s PHE 29 CO 0.26 -2.27 1.23 -2.14 -1.46 0.00 0.00 175.22 170.85 1jr8 s PRO 30 N -3.50 2.43 0.23 10.12 0.02 -1.26 -4.38 135.00 138.65 1jr8 s PRO 30 Ca 0.76 1.87 0.03 0.00 0.02 0.00 0.00 61.00 63.68 1jr8 s PRO 30 Cb -0.30 -1.86 0.22 0.00 0.02 0.00 0.00 34.50 32.59 1jr8 s PRO 30 CO 0.36 -1.64 1.55 -0.44 -0.33 0.00 0.00 177.00 176.50 1jr8 h ASP 31 N 0.20 0.34 -2.73 2.53 3.32 -1.93 -1.30 116.42 116.85 1jr8 h ASP 31 Ca -0.49 -0.19 -0.60 0.00 0.02 0.00 0.00 57.03 55.76 1jr8 h ASP 31 Cb 1.31 -0.10 -0.40 0.00 0.22 0.00 0.00 39.33 40.36 1jr8 h ASP 31 CO 0.52 0.86 -0.81 -1.61 -1.72 0.00 0.00 179.24 176.48 1jr8 s GLU 32 N -3.80 1.49 0.60 3.56 2.02 -1.26 -4.08 118.70 117.23 1jr8 s GLU 32 Ca -0.05 -2.52 -0.17 0.00 0.02 0.00 0.00 54.97 52.25 1jr8 s GLU 32 Cb 0.12 -2.21 -0.03 0.00 0.10 0.00 0.00 34.13 32.11 1jr8 s GLU 32 CO 0.81 -1.33 1.10 -1.25 0.02 0.00 0.00 175.26 174.61 1jr8 s PRO 33 N -0.43 3.10 0.71 0.39 0.04 -1.26 -5.06 135.00 132.49 1jr8 s PRO 33 Ca 0.28 1.43 -0.09 0.00 0.04 0.00 0.00 61.00 62.66 1jr8 s PRO 33 Cb -0.02 -1.99 0.04 0.00 0.04 0.00 0.00 34.50 32.57 1jr8 s PRO 33 CO -0.16 -1.02 1.05 0.95 0.04 0.00 0.00 177.00 177.86 1jr8 s THR 34 N -2.16 2.78 0.33 1.26 -4.23 -1.26 -4.85 115.64 107.50 1jr8 s THR 34 Ca 0.68 0.04 0.02 0.00 -1.18 0.00 0.00 61.69 61.25 1jr8 s THR 34 Cb -0.21 -3.21 0.28 0.00 1.34 0.00 0.00 72.50 70.71 1jr8 s THR 34 CO 0.35 -0.25 1.95 -0.65 -0.54 0.00 0.00 174.62 175.49 1jr8 h PRO 35 N -0.64 0.89 -0.26 3.99 0.11 -2.00 -1.44 132.00 132.64 1jr8 h PRO 35 Ca -0.45 -0.05 -0.12 0.00 0.11 0.00 0.00 66.00 65.48 1jr8 h PRO 35 Cb 1.29 -0.20 -0.01 0.00 0.11 0.00 0.00 31.00 32.19 1jr8 h PRO 35 CO 0.63 0.59 -0.35 1.05 -0.21 0.00 0.00 178.00 179.70 1jr8 h GLU 36 N 0.92 0.58 -0.37 1.05 4.11 -1.99 -1.96 114.58 116.91 1jr8 h GLU 36 Ca 0.32 -0.27 -0.11 0.00 0.07 0.00 0.00 59.36 59.37 1jr8 h GLU 36 Cb 0.12 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 1jr8 h GLU 36 CO -0.10 0.85 -0.23 0.93 0.07 0.00 0.00 179.01 180.53 1jr8 h GLU 37 N 0.49 0.74 -0.50 1.06 5.08 -1.73 -0.44 114.58 119.28 1jr8 h GLU 37 Ca 0.05 -0.30 -0.04 0.00 -1.00 0.00 0.00 59.36 58.08 1jr8 h GLU 37 Cb 0.84 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.04 1jr8 h GLU 37 CO 0.07 0.90 0.17 0.00 -1.00 0.00 0.00 179.01 179.15 1jr8 h ARG 38 N 0.65 0.77 -0.63 2.33 3.08 -1.06 -1.79 114.38 117.72 1jr8 h ARG 38 Ca 0.09 -0.16 -0.07 0.00 0.07 0.00 0.00 59.98 59.92 1jr8 h ARG 38 Cb 0.73 -0.11 -0.03 0.00 0.08 0.00 0.00 29.97 30.64 1jr8 h ARG 38 CO 0.06 0.71 0.13 1.49 -1.07 0.00 0.00 179.97 181.28 1jr8 h GLU 39 N 0.67 1.01 -0.57 0.04 4.81 -1.09 -1.44 114.58 118.01 1jr8 h GLU 39 Ca 0.16 -0.24 -0.03 0.00 -0.13 0.00 0.00 59.36 59.12 1jr8 h GLU 39 Cb 0.25 -0.13 -0.03 0.00 0.63 0.00 0.00 28.75 29.47 1jr8 h GLU 39 CO -0.01 0.91 0.25 0.87 -0.73 0.00 0.00 179.01 180.31 1jr8 h LYS 40 N 0.95 0.83 -0.62 1.92 1.57 -0.78 -0.12 116.57 120.32 1jr8 h LYS 40 Ca 0.20 -0.14 -0.09 0.00 -1.87 0.00 0.00 60.65 58.76 1jr8 h LYS 40 Cb 0.38 -0.14 -0.02 0.00 0.08 0.00 0.00 32.23 32.52 1jr8 h LYS 40 CO 0.01 0.70 0.05 1.25 -0.57 0.00 0.00 179.45 180.89 1jr8 h LEU 41 N 0.77 1.03 0.05 2.94 5.85 -1.07 0.86 115.31 125.75 1jr8 h LEU 41 Ca 0.19 -0.28 -0.00 0.00 0.84 0.00 0.00 57.88 58.63 1jr8 h LEU 41 Cb 0.16 -0.28 -0.00 0.00 0.37 0.00 0.00 40.66 40.91 1jr8 h LEU 41 CO -0.02 1.06 -0.03 -0.74 -0.34 0.00 0.00 178.44 178.37 1jr8 h HIS 42 N 0.97 -0.07 -0.62 1.25 2.76 -0.92 -1.12 115.15 117.40 1jr8 h HIS 42 Ca 0.18 -0.00 -0.03 0.00 -2.20 0.00 0.00 60.37 58.32 1jr8 h HIS 42 Cb 0.50 0.02 -0.03 0.00 1.55 0.00 0.00 27.41 29.45 1jr8 h HIS 42 CO 0.04 -0.04 0.26 1.15 -1.30 0.00 0.00 177.93 178.03 1jr8 h THR 43 N -0.07 1.23 -0.32 6.26 2.02 -0.89 -2.73 112.91 118.41 1jr8 h THR 43 Ca -0.00 -0.70 0.03 0.00 0.77 0.00 0.00 66.41 66.51 1jr8 h THR 43 Cb 0.06 0.53 -0.03 0.00 -1.74 0.00 0.00 68.15 66.97 1jr8 h THR 43 CO 0.00 0.28 0.12 0.15 0.37 0.00 0.00 175.52 176.44 1jr8 h PHE 44 N 0.86 0.21 -0.77 3.16 3.57 -0.58 -2.22 116.94 121.18 1jr8 h PHE 44 Ca 0.21 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.71 1jr8 h PHE 44 Cb 0.19 -0.05 -0.04 0.00 2.79 0.00 0.00 35.95 38.84 1jr8 h PHE 44 CO 0.01 0.10 0.41 0.82 -2.23 0.00 0.00 178.31 177.42 1jr8 h ILE 45 N 0.26 1.23 -0.55 1.41 1.08 -1.07 0.26 117.51 120.13 1jr8 h ILE 45 Ca 0.14 -0.58 -0.02 0.00 -0.39 0.00 0.00 64.86 64.01 1jr8 h ILE 45 Cb 0.10 0.20 -0.02 0.00 -3.07 0.00 0.00 36.82 34.03 1jr8 h ILE 45 CO -0.14 0.26 0.26 1.23 -0.69 0.00 0.00 178.15 179.07 1jr8 h GLY 46 N 1.11 0.85 1.60 5.37 0.00 -1.16 -1.35 103.07 109.48 1jr8 h GLY 46 Ca 0.27 -0.43 -0.16 0.00 0.00 0.00 0.00 47.33 47.01 1jr8 h GLY 46 CO -0.04 0.41 -0.61 1.41 0.00 0.00 0.00 176.54 177.71 1jr8 h LEU 47 N 0.74 0.47 -0.57 3.11 3.38 -0.95 -2.32 115.31 119.16 1jr8 h LEU 47 Ca 0.19 -0.27 0.04 0.00 0.09 0.00 0.00 57.88 57.92 1jr8 h LEU 47 Cb 0.13 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 40.70 1jr8 h LEU 47 CO -0.02 0.96 0.33 0.22 0.09 0.00 0.00 178.44 180.02 1jr8 h TYR 48 N 0.31 0.61 -0.33 1.13 3.20 -0.18 0.46 116.97 122.17 1jr8 h TYR 48 Ca -0.01 0.02 -0.08 0.00 3.14 0.00 0.00 58.73 61.80 1jr8 h TYR 48 Cb 1.14 -0.19 -0.01 0.00 1.54 0.00 0.00 36.73 39.21 1jr8 h TYR 48 CO 0.04 0.33 -0.12 0.00 -1.64 0.00 0.00 178.16 176.77 1jr8 h ALA 49 N 1.27 0.46 -0.26 1.82 0.00 -1.13 -2.20 119.26 119.22 1jr8 h ALA 49 Ca 0.24 -0.32 -0.08 0.00 0.00 0.00 0.00 54.91 54.75 1jr8 h ALA 49 Cb 0.08 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1jr8 h ALA 49 CO -0.13 0.33 -0.20 0.93 0.00 0.00 0.00 179.25 180.19 1jr8 h GLU 50 N 0.43 0.48 -0.12 0.00 5.08 -1.06 -3.15 114.58 116.23 1jr8 h GLU 50 Ca 0.08 -0.16 0.00 0.00 -1.00 0.00 0.00 59.36 58.28 1jr8 h GLU 50 Cb 0.63 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.84 1jr8 h GLU 50 CO 0.04 0.65 0.00 1.28 -1.00 0.00 0.00 179.01 179.98 1jr8 n LEU 51 N -4.16 2.53 -4.67 1.33 4.77 0.12 -4.96 117.00 111.97 1jr8 n LEU 51 Ca 0.00 -0.94 -0.47 0.00 -0.03 0.00 0.00 56.01 54.57 1jr8 n LEU 51 Cb 0.37 -0.07 -0.04 0.00 -2.33 0.00 0.00 43.42 41.34 1jr8 n LEU 51 CO 0.41 0.47 1.23 0.00 -1.33 0.00 0.00 177.39 178.17 1jr8 n TYR 52 N 0.94 2.22 -0.26 -1.77 9.36 -0.83 -4.78 117.16 122.04 1jr8 n TYR 52 Ca 0.17 0.25 -0.04 0.00 3.32 0.00 0.00 57.90 61.59 1jr8 n TYR 52 Cb 0.50 -2.55 -0.04 0.00 -0.63 0.00 0.00 39.34 36.63 1jr8 n TYR 52 CO 0.00 0.00 0.00 -0.35 0.22 0.00 0.00 176.86 176.73 1jr8 n PRO 53 N 4.05 0.56 -3.38 2.98 -0.04 -1.26 -4.56 135.00 133.35 1jr8 n PRO 53 Ca 0.18 -0.36 0.02 0.00 -0.04 0.00 0.00 63.50 63.30 1jr8 n PRO 53 Cb 0.28 -1.72 -0.03 0.00 -0.04 0.00 0.00 33.50 31.98 1jr8 n PRO 53 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1jr8 h GLY 55 N 7.73 -1.17 1.40 0.00 0.00 -2.00 0.28 103.07 109.32 1jr8 h GLY 55 Ca -0.17 0.64 -0.04 0.00 0.00 0.00 0.00 47.33 47.77 1jr8 h GLY 55 CO 0.08 -0.28 0.16 1.05 0.00 0.00 0.00 176.54 177.55 1jr8 h GLU 56 N -0.69 0.76 -0.32 4.80 4.11 -1.98 -1.48 114.58 119.79 1jr8 h GLU 56 Ca -0.00 -0.13 -0.04 0.00 0.07 0.00 0.00 59.36 59.26 1jr8 h GLU 56 Cb 0.70 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.81 1jr8 h GLU 56 CO -0.28 0.67 0.06 0.00 0.07 0.00 0.00 179.01 179.53 1jr8 h SER 58 N 0.35 0.32 -0.13 0.00 0.87 -0.20 -0.02 113.55 114.75 1jr8 h SER 58 Ca 0.10 -0.20 0.04 0.00 -1.23 0.00 0.00 61.79 60.50 1jr8 h SER 58 Cb 0.33 -0.08 -0.04 0.00 -0.44 0.00 0.00 62.40 62.16 1jr8 h SER 58 CO 0.00 0.44 -0.13 0.22 -0.53 0.00 0.00 176.83 176.83 1jr8 h TYR 59 N 0.20 -0.33 -0.70 2.24 3.20 -1.23 0.75 116.97 121.10 1jr8 h TYR 59 Ca 0.07 0.02 -0.02 0.00 3.14 0.00 0.00 58.73 61.94 1jr8 h TYR 59 Cb 0.23 0.17 -0.03 0.00 1.54 0.00 0.00 36.73 38.63 1jr8 h TYR 59 CO 0.00 -0.19 0.36 0.45 -1.64 0.00 0.00 178.16 177.13 1jr8 h HIS 60 N -0.16 0.98 -0.30 -3.82 3.86 -1.25 -2.59 115.15 111.87 1jr8 h HIS 60 Ca 0.09 -0.04 -0.14 0.00 -1.16 0.00 0.00 60.37 59.13 1jr8 h HIS 60 Cb 0.29 -0.31 -0.01 0.00 1.06 0.00 0.00 27.41 28.44 1jr8 h HIS 60 CO -0.25 0.71 -0.38 0.35 0.86 0.00 0.00 177.93 179.22 1jr8 h PHE 61 N 0.96 0.83 -0.60 2.45 3.57 -0.58 -0.63 116.94 122.94 1jr8 h PHE 61 Ca 0.24 -0.24 0.02 0.00 3.53 0.00 0.00 57.97 61.52 1jr8 h PHE 61 Cb 0.08 -0.18 -0.03 0.00 2.79 0.00 0.00 35.95 38.61 1jr8 h PHE 61 CO 0.00 0.97 0.38 0.28 -2.23 0.00 0.00 178.31 177.72 1jr8 h VAL 62 N 0.58 1.11 -0.46 1.41 2.07 -0.71 -0.34 116.25 119.91 1jr8 h VAL 62 Ca 0.05 -0.26 -0.08 0.00 0.82 0.00 0.00 66.70 67.23 1jr8 h VAL 62 Cb 0.92 0.28 -0.02 0.00 -1.52 0.00 0.00 31.29 30.95 1jr8 h VAL 62 CO 0.08 0.14 -0.04 0.11 0.02 0.00 0.00 177.57 177.88 1jr8 h LYS 63 N 0.76 0.78 -0.44 1.57 1.79 -1.23 -2.71 116.57 117.10 1jr8 h LYS 63 Ca 0.23 -0.23 -0.06 0.00 -2.18 0.00 0.00 60.65 58.41 1jr8 h LYS 63 Cb -0.04 -0.08 -0.02 0.00 -1.58 0.00 0.00 32.23 30.51 1jr8 h LYS 63 CO -0.07 0.81 0.04 -0.07 -1.08 0.00 0.00 179.45 179.08 1jr8 h LEU 64 N 0.72 0.73 -1.27 2.94 3.38 -0.25 -2.69 115.31 118.87 1jr8 h LEU 64 Ca 0.14 -0.28 0.00 0.00 0.09 0.00 0.00 57.88 57.82 1jr8 h LEU 64 Cb 0.50 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.05 1jr8 h LEU 64 CO 0.03 0.83 0.00 0.16 0.09 0.00 0.00 178.44 179.55 1jr8 h ILE 65 N 0.61 0.00 -0.28 1.22 3.07 -1.00 0.21 117.51 121.33 1jr8 h ILE 65 Ca 0.13 -0.53 -0.18 0.00 1.55 0.00 0.00 64.86 65.83 1jr8 h ILE 65 Cb 0.44 1.51 -0.00 0.00 -0.27 0.00 0.00 36.82 38.49 1jr8 h ILE 65 CO 0.02 0.00 -0.55 -0.33 -1.05 0.00 0.00 178.15 176.24 1jr8 h GLU 66 N 0.00 0.85 0.05 0.16 5.08 -1.18 -2.13 114.58 117.42 1jr8 h GLU 66 Ca 0.00 -0.54 -0.25 0.00 -1.00 0.00 0.00 59.36 57.57 1jr8 h GLU 66 Cb 0.54 0.06 0.01 0.00 0.50 0.00 0.00 28.75 29.86 1jr8 h GLU 66 CO 0.00 1.17 -1.07 0.87 -1.00 0.00 0.00 179.01 178.99 1jr8 h LYS 67 N 0.66 0.44 -2.99 2.33 1.57 -1.13 -3.39 116.57 114.06 1jr8 h LYS 67 Ca 0.01 -0.54 -0.62 0.00 -1.87 0.00 0.00 60.65 57.64 1jr8 h LYS 67 Cb 1.15 0.17 -0.41 0.00 0.08 0.00 0.00 32.23 33.22 1jr8 h LYS 67 CO 0.12 1.20 -0.64 0.71 -0.57 0.00 0.00 179.45 180.27 1jr8 s TYR 68 N -3.10 3.15 0.42 -1.35 1.51 0.69 -5.10 117.35 113.57 1jr8 s TYR 68 Ca -0.06 -3.16 -0.26 0.00 -1.01 0.00 0.00 57.07 52.57 1jr8 s TYR 68 Cb 0.08 -2.42 -0.09 0.00 -0.11 0.00 0.00 41.96 39.41 1jr8 s TYR 68 CO 0.89 -0.60 1.46 -1.25 -1.11 0.00 0.00 175.55 174.93 1jr8 s PRO 69 N -1.14 3.84 0.26 -1.71 0.04 -0.81 -4.44 135.00 131.04 1jr8 s PRO 69 Ca 0.26 2.50 -0.31 0.00 0.04 0.00 0.00 61.00 63.48 1jr8 s PRO 69 Cb -0.05 -2.78 -0.12 0.00 0.04 0.00 0.00 34.50 31.59 1jr8 s PRO 69 CO -0.16 -0.72 1.55 1.55 0.04 0.00 0.00 177.00 179.26 1jr8 n VAL 70 N 0.05 0.80 -2.91 -0.36 3.14 -1.26 -4.91 118.33 112.88 1jr8 n VAL 70 Ca 0.03 -0.20 -0.43 0.00 -2.96 0.00 0.00 64.34 60.79 1jr8 n VAL 70 Cb 0.41 -1.78 -0.05 0.00 -1.06 0.00 0.00 33.84 31.36 1jr8 n VAL 70 CO 0.00 0.00 0.00 -1.10 -6.46 0.00 0.00 176.83 169.27 1jr8 s GLN 71 N -0.16 3.29 0.00 1.45 -1.52 -1.26 -4.91 119.66 116.54 1jr8 s GLN 71 Ca 0.68 -0.39 0.23 0.00 -1.95 0.00 0.00 55.36 53.92 1jr8 s GLN 71 Cb -0.56 -4.06 0.43 0.00 -0.22 0.00 0.00 33.01 28.60 1jr8 s GLN 71 CO 0.46 -1.42 1.40 0.25 -0.25 0.00 0.00 175.29 175.73 1jr8 n THR 72 N 6.07 0.54 0.29 -0.19 -2.24 -1.26 -2.34 114.28 115.15 1jr8 n THR 72 Ca -0.00 -0.77 0.17 0.00 -2.27 0.00 0.00 64.05 61.18 1jr8 n THR 72 Cb 0.47 0.95 0.71 0.00 -2.10 0.00 0.00 70.33 70.36 1jr8 n THR 72 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1jr8 h SER 73 N 4.42 0.00 -4.76 3.42 4.64 -1.96 -3.44 113.55 115.88 1jr8 h SER 73 Ca 0.00 0.00 0.11 0.00 -0.47 0.00 0.00 61.79 61.43 1jr8 h SER 73 Cb 0.98 0.00 -0.14 0.00 -0.31 0.00 0.00 62.40 62.93 1jr8 h SER 73 CO 0.00 0.00 0.48 -0.94 -0.87 0.00 0.00 176.83 175.50 1jr8 s SER 74 N -5.53 -0.35 0.23 4.97 1.04 -1.26 -4.46 113.70 108.34 1jr8 s SER 74 Ca 0.01 -0.06 -0.07 0.00 0.48 0.00 0.00 55.95 56.31 1jr8 s SER 74 Cb 0.09 0.41 0.31 0.00 0.10 0.00 0.00 66.02 66.93 1jr8 s SER 74 CO 0.52 -0.68 1.82 -0.09 0.98 0.00 0.00 173.24 175.79 1jr8 h ARG 75 N 2.00 0.75 -0.09 4.02 2.43 -1.38 0.56 114.38 122.68 1jr8 h ARG 75 Ca -0.23 -0.05 -0.00 0.00 -0.81 0.00 0.00 59.98 58.89 1jr8 h ARG 75 Cb 1.24 -0.17 -0.00 0.00 -0.42 0.00 0.00 29.97 30.62 1jr8 h ARG 75 CO 0.30 0.50 0.05 1.15 -1.51 0.00 0.00 179.97 180.46 1jr8 h THR 76 N 0.77 1.06 -0.57 0.20 2.02 -1.89 -0.15 112.91 114.35 1jr8 h THR 76 Ca 0.34 -0.16 -0.03 0.00 0.77 0.00 0.00 66.41 67.34 1jr8 h THR 76 Cb 0.24 1.00 -0.03 0.00 -1.74 0.00 0.00 68.15 67.62 1jr8 h THR 76 CO -0.20 0.05 0.23 0.00 0.37 0.00 0.00 175.52 175.97 1jr8 h ALA 77 N 0.99 0.74 -0.31 6.16 0.00 -1.74 -1.33 119.26 123.77 1jr8 h ALA 77 Ca 0.03 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 1jr8 h ALA 77 Cb 0.04 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 1jr8 h ALA 77 CO -0.01 0.34 0.10 0.00 0.00 0.00 0.00 179.25 179.68 1jr8 h ALA 78 N 1.08 0.40 -0.51 0.00 0.00 -0.50 -0.43 119.26 119.30 1jr8 h ALA 78 Ca 0.19 -0.15 -0.06 0.00 0.00 0.00 0.00 54.91 54.89 1jr8 h ALA 78 Cb 0.19 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1jr8 h ALA 78 CO -0.02 0.04 0.11 0.00 0.00 0.00 0.00 179.25 179.38 1jr8 h ALA 79 N 0.93 0.68 -0.77 0.00 0.00 -0.94 -0.50 119.26 118.67 1jr8 h ALA 79 Ca 0.10 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.73 1jr8 h ALA 79 Cb 0.24 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 1jr8 h ALA 79 CO -0.00 0.39 0.28 0.52 0.00 0.00 0.00 179.25 180.44 1jr8 h MET 80 N 0.72 1.17 -0.62 0.00 2.86 -1.15 -1.48 114.93 116.43 1jr8 h MET 80 Ca 0.16 -0.23 -0.00 0.00 -2.06 0.00 0.00 59.70 57.57 1jr8 h MET 80 Cb 0.36 -0.18 -0.03 0.00 0.06 0.00 0.00 31.60 31.81 1jr8 h MET 80 CO 0.01 0.97 0.38 2.35 1.06 0.00 0.00 176.91 181.67 1jr8 h TRP 81 N 1.13 0.81 -0.84 -0.22 7.01 -0.73 -0.95 115.95 122.16 1jr8 h TRP 81 Ca 0.25 0.00 -0.04 0.00 2.11 0.00 0.00 58.89 61.22 1jr8 h TRP 81 Cb 0.26 -0.27 -0.04 0.00 -2.10 0.00 0.00 29.16 27.01 1jr8 h TRP 81 CO 0.02 0.55 0.39 0.78 -2.79 0.00 0.00 178.44 177.39 1jr8 h GLY 82 N 0.84 1.32 1.01 2.65 0.00 -0.59 -0.40 103.07 107.91 1jr8 h GLY 82 Ca 0.22 -0.67 -0.11 0.00 0.00 0.00 0.00 47.33 46.78 1jr8 h GLY 82 CO -0.04 0.64 -0.17 0.00 0.00 0.00 0.00 176.54 176.96 1jr8 h HIS 84 N 0.63 0.76 -0.08 0.00 6.17 -0.90 -1.18 115.15 120.55 1jr8 h HIS 84 Ca 0.09 -0.08 -0.13 0.00 0.71 0.00 0.00 60.37 60.96 1jr8 h HIS 84 Cb 0.72 -0.22 -0.01 0.00 2.52 0.00 0.00 27.41 30.42 1jr8 h HIS 84 CO 0.06 0.68 -0.53 0.97 0.71 0.00 0.00 177.93 179.82 1jr8 h ILE 85 N 0.63 1.36 -0.31 6.26 2.10 -1.03 -1.73 117.51 124.79 1jr8 h ILE 85 Ca 0.15 -1.80 -0.09 0.00 1.08 0.00 0.00 64.86 64.20 1jr8 h ILE 85 Cb 0.28 1.88 -0.02 0.00 -1.09 0.00 0.00 36.82 37.87 1jr8 h ILE 85 CO -0.00 0.53 -0.18 -0.74 -1.08 0.00 0.00 178.15 176.68 1jr8 h HIS 86 N 0.18 0.62 0.00 2.19 2.76 -1.10 -1.98 115.15 117.81 1jr8 h HIS 86 Ca 0.00 -0.12 -0.06 0.00 -2.20 0.00 0.00 60.37 58.00 1jr8 h HIS 86 Cb 0.99 -0.16 -0.01 0.00 1.55 0.00 0.00 27.41 29.78 1jr8 h HIS 86 CO 0.02 0.71 -0.27 -0.91 -1.30 0.00 0.00 177.93 176.18 1jr8 h ASN 87 N 0.51 0.00 -0.14 3.26 2.35 -0.63 -0.67 115.58 120.26 1jr8 h ASN 87 Ca 0.08 0.00 -0.13 0.00 -0.55 0.00 0.00 56.30 55.70 1jr8 h ASN 87 Cb 0.60 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.96 1jr8 h ASN 87 CO 0.04 0.27 -0.35 0.11 -1.65 0.00 0.00 177.43 175.86 1jr8 h LYS 88 N 0.00 0.65 -0.35 0.81 1.79 -0.58 0.52 116.57 119.40 1jr8 h LYS 88 Ca -0.00 -0.31 -0.16 0.00 -2.18 0.00 0.00 60.65 58.00 1jr8 h LYS 88 Cb 0.67 -0.01 -0.01 0.00 -1.58 0.00 0.00 32.23 31.31 1jr8 h LYS 88 CO 0.04 0.90 -0.42 0.28 -1.08 0.00 0.00 179.45 179.16 1jr8 h VAL 89 N 0.54 1.27 -0.53 0.50 2.07 -1.05 -2.16 116.25 116.89 1jr8 h VAL 89 Ca 0.06 -1.60 0.01 0.00 0.82 0.00 0.00 66.70 65.98 1jr8 h VAL 89 Cb 0.85 1.45 -0.03 0.00 -1.52 0.00 0.00 31.29 32.05 1jr8 h VAL 89 CO 0.07 0.53 0.35 0.78 0.02 0.00 0.00 177.57 179.32 1jr8 h ASN 90 N 0.72 0.60 -0.23 0.57 2.35 -0.78 -0.80 115.58 118.00 1jr8 h ASN 90 Ca 0.05 -0.01 0.03 0.00 -0.55 0.00 0.00 56.30 55.82 1jr8 h ASN 90 Cb 1.01 -0.15 -0.03 0.00 0.05 0.00 0.00 38.32 39.21 1jr8 h ASN 90 CO 0.10 0.43 0.03 -0.33 -1.65 0.00 0.00 177.43 176.01 1jr8 h GLU 91 N 0.71 0.11 -1.01 0.81 5.08 -0.78 0.15 114.58 119.66 1jr8 h GLU 91 Ca 0.20 -0.01 0.04 0.00 -1.00 0.00 0.00 59.36 58.59 1jr8 h GLU 91 Cb -0.07 -0.03 -0.06 0.00 0.50 0.00 0.00 28.75 29.10 1jr8 h GLU 91 CO -0.05 0.07 0.66 -0.92 -1.00 0.00 0.00 179.01 177.77 1jr8 h TYR 92 N 0.12 1.23 -0.29 4.33 3.20 -0.95 -2.19 116.97 122.42 1jr8 h TYR 92 Ca 0.11 0.03 0.00 0.00 3.14 0.00 0.00 58.73 62.01 1jr8 h TYR 92 Cb 0.11 -0.41 0.00 0.00 1.54 0.00 0.00 36.73 37.98 1jr8 h TYR 92 CO -0.16 0.70 0.00 1.28 -1.64 0.00 0.00 178.16 178.33 1jr8 n LEU 93 N -4.45 1.67 -2.79 2.82 4.77 -0.35 -4.91 117.00 113.77 1jr8 n LEU 93 Ca 0.14 -0.81 -0.20 0.00 -0.03 0.00 0.00 56.01 55.10 1jr8 n LEU 93 Cb 0.11 -0.19 0.04 0.00 -2.33 0.00 0.00 43.42 41.04 1jr8 n LEU 93 CO 0.34 0.41 0.02 0.29 -1.33 0.00 0.00 177.39 177.12 1jr8 n LYS 94 N 0.40 -4.68 -3.60 3.23 4.76 -0.60 -5.00 118.16 112.67 1jr8 n LYS 94 Ca 0.12 0.82 -0.20 0.00 -2.87 0.00 0.00 58.31 56.18 1jr8 n LYS 94 Cb 0.28 -5.52 -0.02 0.00 -1.84 0.00 0.00 35.03 27.93 1jr8 n LYS 94 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1jr8 s LYS 95 N -5.64 2.85 0.59 1.97 1.02 0.41 -5.03 119.74 115.92 1jr8 s LYS 95 Ca 0.30 -1.22 -0.20 0.00 0.02 0.00 0.00 55.97 54.87 1jr8 s LYS 95 Cb -0.13 -2.61 -0.04 0.00 -0.52 0.00 0.00 37.83 34.53 1jr8 s LYS 95 CO 0.37 0.02 1.20 -0.25 -0.92 0.00 0.00 175.35 175.77 1jr8 n ASP 96 N -1.53 1.85 -4.61 2.83 9.92 -1.26 -4.47 116.55 119.29 1jr8 n ASP 96 Ca 0.00 0.89 -0.40 0.00 -0.53 0.00 0.00 54.79 54.74 1jr8 n ASP 96 Cb 0.59 -1.50 -0.07 0.00 -0.64 0.00 0.00 41.12 39.50 1jr8 n ASP 96 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 1jr8 s ILE 97 N -1.38 5.04 0.29 0.53 -1.09 -1.26 -4.84 121.20 118.49 1jr8 s ILE 97 Ca 0.76 0.82 -0.29 0.00 -2.23 0.00 0.00 60.65 59.71 1jr8 s ILE 97 Cb -0.41 -3.87 -0.10 0.00 -1.58 0.00 0.00 42.46 36.50 1jr8 s ILE 97 CO 0.46 0.02 1.18 -0.47 -1.23 0.00 0.00 174.94 174.90 1jr8 s TYR 98 N 2.37 3.38 -0.49 3.97 5.04 -1.26 -4.98 117.35 125.37 1jr8 s TYR 98 Ca 0.22 1.57 -0.28 0.00 -2.44 0.00 0.00 57.07 56.14 1jr8 s TYR 98 Cb -0.15 -3.44 0.03 0.00 0.35 0.00 0.00 41.96 38.74 1jr8 s TYR 98 CO 0.10 -1.08 1.10 0.34 -1.34 0.00 0.00 175.55 174.67 1jr8 s ASP 99 N -0.65 6.58 0.00 4.32 -1.08 -1.26 -4.90 116.67 119.68 1jr8 s ASP 99 Ca 0.47 0.34 0.25 0.00 -0.52 0.00 0.00 52.55 53.09 1jr8 s ASP 99 Cb -0.35 -2.53 1.50 0.00 -1.46 0.00 0.00 42.92 40.08 1jr8 s ASP 99 CO 0.45 -1.24 1.90 0.00 0.52 0.00 0.00 175.17 176.80 1jr8 h ALA 101 N 3.66 2.12 -0.55 0.00 0.00 -2.03 -2.59 119.26 119.87 1jr8 h ALA 101 Ca 0.00 0.03 -0.40 0.00 0.00 0.00 0.00 54.91 54.54 1jr8 h ALA 101 Cb 0.00 -0.04 -0.34 0.00 0.00 0.00 0.00 17.79 17.41 1jr8 h ALA 101 CO 0.00 -0.42 -0.79 0.25 0.00 0.00 0.00 179.25 178.29 1jr8 n THR 102 N -4.55 2.27 -0.29 0.00 -2.24 -1.26 -4.86 114.28 103.34 1jr8 n THR 102 Ca 0.20 -3.80 0.05 0.00 -2.27 0.00 0.00 64.05 58.22 1jr8 n THR 102 Cb 0.68 -0.66 0.19 0.00 -2.10 0.00 0.00 70.33 68.45 1jr8 n THR 102 CO 0.00 0.00 0.00 -0.29 -0.57 0.00 0.00 175.07 174.21 1jr8 h ILE 103 N 2.42 0.84 -0.65 2.28 6.09 -1.73 -1.31 117.51 125.45 1jr8 h ILE 103 Ca 0.23 -0.25 -0.05 0.00 -1.37 0.00 0.00 64.86 63.41 1jr8 h ILE 103 Cb 1.42 0.05 -0.03 0.00 0.47 0.00 0.00 36.82 38.72 1jr8 h ILE 103 CO 0.53 0.13 0.19 -0.07 -3.07 0.00 0.00 178.15 175.86 1jr8 h LEU 104 N 0.73 0.93 -0.23 2.19 3.38 -1.89 -2.95 115.31 117.47 1jr8 h LEU 104 Ca 0.42 -0.17 -0.10 0.00 0.09 0.00 0.00 57.88 58.12 1jr8 h LEU 104 Cb 0.48 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 1jr8 h LEU 104 CO -0.29 0.88 -0.49 -0.33 0.09 0.00 0.00 178.44 178.31 1jr8 h GLU 105 N 0.96 0.00 0.00 1.13 5.08 -1.81 -3.29 114.58 116.65 1jr8 h GLU 105 Ca 0.21 0.00 -0.02 0.00 -1.00 0.00 0.00 59.36 58.56 1jr8 h GLU 105 Cb 0.30 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.55 1jr8 h GLU 105 CO -0.01 0.49 -0.07 -0.44 -1.00 0.00 0.00 179.01 177.98 1jr8 h ASP 106 N 0.00 0.00 -2.20 1.42 3.32 -1.08 -3.34 116.42 114.54 1jr8 h ASP 106 Ca -0.00 0.00 -0.59 0.00 0.02 0.00 0.00 57.03 56.46 1jr8 h ASP 106 Cb 1.28 0.00 -0.42 0.00 0.22 0.00 0.00 39.33 40.41 1jr8 h ASP 106 CO 0.06 0.07 -0.69 -1.22 -1.72 0.00 0.00 179.24 175.75 1jr8 n TYR 107 N -3.23 3.30 -2.01 4.55 4.02 -1.23 -5.08 117.16 117.48 1jr8 n TYR 107 Ca -0.00 -4.03 -0.40 0.00 -0.01 0.00 0.00 57.90 53.46 1jr8 n TYR 107 Cb 0.31 -0.51 -0.00 0.00 -0.02 0.00 0.00 39.34 39.12 1jr8 n TYR 107 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 176.86 176.19 1jr8 s ASP 108 N -2.76 6.25 0.24 7.72 -1.08 -1.26 -4.65 116.67 121.13 1jr8 s ASP 108 Ca 0.43 2.70 0.23 0.00 -0.52 0.00 0.00 52.55 55.39 1jr8 s ASP 108 Cb 0.21 -2.64 0.11 0.00 -1.46 0.00 0.00 42.92 39.14 1jr8 s ASP 108 CO -0.07 -0.90 1.19 0.00 0.52 0.00 0.00 175.17 175.91 1jr8 n GLY 110 N 1.19 0.84 0.00 0.00 0.00 -1.26 -4.84 105.19 101.12 1jr8 n GLY 110 Ca 0.01 -0.60 0.00 0.00 0.00 0.00 0.00 46.02 45.43 1jr8 n GLY 110 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32