#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jra n ASP 8 N 0.00 -0.84 -0.22 1.67 -0.08 -1.26 -4.95 116.55 110.88 1jra n ASP 8 Ca 0.00 0.23 -0.07 0.00 -1.51 0.00 0.00 54.79 53.43 1jra n ASP 8 Cb 0.00 1.06 0.03 0.00 2.34 0.00 0.00 41.12 44.55 1jra n ASP 8 CO 0.00 0.00 0.00 0.50 0.12 0.00 0.00 177.20 177.82 1jra h LYS 9 N 0.00 0.89 -0.48 -0.67 3.64 -2.05 -2.53 116.57 115.37 1jra h LYS 9 Ca 0.00 -0.15 -0.05 0.00 -1.27 0.00 0.00 60.65 59.18 1jra h LYS 9 Cb 0.00 -0.15 -0.02 0.00 -0.41 0.00 0.00 32.23 31.65 1jra h LYS 9 CO 0.00 0.74 0.09 0.28 -2.27 0.00 0.00 179.45 178.29 1jra h VAL 10 N 0.83 1.24 -0.55 2.00 2.07 -1.99 -1.50 116.25 118.36 1jra h VAL 10 Ca 0.20 -0.89 0.03 0.00 0.82 0.00 0.00 66.70 66.87 1jra h VAL 10 Cb 0.16 0.90 -0.04 0.00 -1.52 0.00 0.00 31.29 30.79 1jra h VAL 10 CO -0.02 0.31 0.32 0.50 0.02 0.00 0.00 177.57 178.70 1jra h LYS 11 N 0.66 0.61 -0.39 1.57 3.64 -1.89 0.39 116.57 121.15 1jra h LYS 11 Ca 0.15 -0.04 -0.15 0.00 -1.27 0.00 0.00 60.65 59.34 1jra h LYS 11 Cb 0.37 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.04 1jra h LYS 11 CO 0.01 0.40 -0.36 0.87 -2.27 0.00 0.00 179.45 178.10 1jra h LYS 12 N 0.63 0.94 -0.22 1.90 1.57 -1.36 -0.38 116.57 119.66 1jra h LYS 12 Ca 0.23 -0.48 -0.01 0.00 -1.87 0.00 0.00 60.65 58.51 1jra h LYS 12 Cb 0.06 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.37 1jra h LYS 12 CO -0.11 1.14 0.08 1.49 -0.57 0.00 0.00 179.45 181.47 1jra h GLU 13 N 0.76 0.33 -0.06 3.15 4.81 -0.92 -0.73 114.58 121.92 1jra h GLU 13 Ca 0.07 -0.07 -0.11 0.00 -0.13 0.00 0.00 59.36 59.13 1jra h GLU 13 Cb 0.95 -0.05 -0.01 0.00 0.63 0.00 0.00 28.75 30.27 1jra h GLU 13 CO 0.09 0.40 -0.45 0.28 -0.73 0.00 0.00 179.01 178.61 1jra h VAL 14 N 0.19 1.33 -0.03 0.32 2.07 -0.95 -2.91 116.25 116.27 1jra h VAL 14 Ca 0.07 -1.59 -0.00 0.00 0.82 0.00 0.00 66.70 66.00 1jra h VAL 14 Cb 0.20 1.78 -0.00 0.00 -1.52 0.00 0.00 31.29 31.76 1jra h VAL 14 CO -0.00 0.47 0.01 1.23 0.02 0.00 0.00 177.57 179.29 1jra h GLY 15 N 1.31 0.04 0.73 2.17 0.00 -0.64 -0.82 103.07 105.87 1jra h GLY 15 Ca 0.01 -0.02 0.05 0.00 0.00 0.00 0.00 47.33 47.37 1jra h GLY 15 CO 0.06 0.02 0.43 3.21 0.00 0.00 0.00 176.54 180.26 1jra h ARG 16 N -0.13 0.77 -0.46 4.80 3.08 -1.08 -1.60 114.38 119.77 1jra h ARG 16 Ca 0.01 -0.05 -0.07 0.00 0.07 0.00 0.00 59.98 59.94 1jra h ARG 16 Cb 0.18 -0.17 -0.02 0.00 0.08 0.00 0.00 29.97 30.04 1jra h ARG 16 CO -0.00 0.51 0.02 0.00 -1.07 0.00 0.00 179.97 179.43 1jra h ALA 17 N 1.35 0.62 -0.62 0.04 0.00 -1.37 -2.08 119.26 117.20 1jra h ALA 17 Ca 0.31 -0.26 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 1jra h ALA 17 Cb 0.15 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 1jra h ALA 17 CO -0.16 0.40 0.16 0.77 0.00 0.00 0.00 179.25 180.41 1jra h SER 18 N 0.65 0.94 -0.57 0.00 0.02 -0.79 -2.46 113.55 111.34 1jra h SER 18 Ca 0.13 -0.23 -0.10 0.00 -0.84 0.00 0.00 61.79 60.76 1jra h SER 18 Cb 0.47 -0.25 -0.02 0.00 0.14 0.00 0.00 62.40 62.74 1jra h SER 18 CO 0.02 0.93 -0.01 -0.50 -1.14 0.00 0.00 176.83 176.13 1jra h TRP 19 N 0.91 1.12 -0.06 3.45 -0.00 -1.20 0.31 115.95 120.49 1jra h TRP 19 Ca 0.20 -0.19 0.02 0.00 -0.00 0.00 0.00 58.89 58.92 1jra h TRP 19 Cb 0.35 -0.29 -0.03 0.00 -0.00 0.00 0.00 29.16 29.19 1jra h TRP 19 CO 0.03 1.00 -0.08 -0.22 -0.00 0.00 0.00 178.44 179.16 1jra h LYS 20 N 0.94 -0.11 0.28 0.49 1.63 -1.22 0.16 116.57 118.74 1jra h LYS 20 Ca 0.17 0.01 -0.01 0.00 -0.85 0.00 0.00 60.65 59.96 1jra h LYS 20 Cb 0.56 0.03 0.00 0.00 -0.60 0.00 0.00 32.23 32.21 1jra h LYS 20 CO 0.03 -0.07 -0.13 -0.92 -3.45 0.00 0.00 179.45 174.90 1jra h TYR 21 N -0.12 -0.35 -0.34 1.91 3.20 -1.24 -2.50 116.97 117.54 1jra h TYR 21 Ca 0.05 -0.01 0.07 0.00 3.14 0.00 0.00 58.73 61.99 1jra h TYR 21 Cb 0.19 0.12 -0.09 0.00 1.54 0.00 0.00 36.73 38.49 1jra h TYR 21 CO -0.18 -0.14 -0.34 0.35 -1.64 0.00 0.00 178.16 176.22 1jra h PHE 22 N -0.49 -0.94 0.00 -3.82 3.57 -0.18 0.52 116.94 115.61 1jra h PHE 22 Ca -0.04 0.05 -0.07 0.00 3.53 0.00 0.00 57.97 61.44 1jra h PHE 22 Cb 0.36 0.46 -0.01 0.00 2.79 0.00 0.00 35.95 39.56 1jra h PHE 22 CO -0.03 -0.39 -0.35 0.45 -2.23 0.00 0.00 178.31 175.76 1jra h HIS 23 N -0.29 0.00 -0.10 0.41 3.86 -1.00 -2.41 115.15 115.62 1jra h HIS 23 Ca 0.15 0.00 -0.23 0.00 -1.16 0.00 0.00 60.37 59.13 1jra h HIS 23 Cb 0.55 0.00 0.01 0.00 1.06 0.00 0.00 27.41 29.03 1jra h HIS 23 CO -0.52 0.35 -0.84 1.15 0.86 0.00 0.00 177.93 178.93 1jra h THR 24 N 0.00 1.30 -0.60 2.45 2.02 -0.90 -2.33 112.91 114.84 1jra h THR 24 Ca -0.00 -2.09 -0.02 0.00 0.77 0.00 0.00 66.41 65.07 1jra h THR 24 Cb 0.73 2.11 -0.03 0.00 -1.74 0.00 0.00 68.15 69.23 1jra h THR 24 CO 0.05 0.65 0.28 0.25 0.37 0.00 0.00 175.52 177.12 1jra h LEU 25 N 0.46 0.79 -0.56 2.58 6.46 -0.70 -2.48 115.31 121.85 1jra h LEU 25 Ca -0.07 -0.13 -0.14 0.00 -0.12 0.00 0.00 57.88 57.42 1jra h LEU 25 Cb 1.47 -0.20 -0.01 0.00 -0.73 0.00 0.00 40.66 41.19 1jra h LEU 25 CO 0.17 0.70 -0.37 -0.07 -0.62 0.00 0.00 178.44 178.25 1jra h LEU 26 N 0.82 0.79 -0.39 2.25 3.38 -1.45 -2.82 115.31 117.90 1jra h LEU 26 Ca 0.21 -0.35 0.00 0.00 0.09 0.00 0.00 57.88 57.83 1jra h LEU 26 Cb 0.12 -0.22 0.00 0.00 0.09 0.00 0.00 40.66 40.65 1jra h LEU 26 CO -0.03 1.07 0.00 0.00 0.09 0.00 0.00 178.44 179.58 1jra n ALA 27 N -2.52 1.71 1.01 1.53 0.00 -0.88 -2.32 120.51 119.03 1jra n ALA 27 Ca -0.02 0.02 0.11 0.00 0.00 0.00 0.00 53.44 53.56 1jra n ALA 27 Cb 0.51 -1.34 0.01 0.00 0.00 0.00 0.00 19.45 18.64 1jra n ALA 27 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 177.50 175.37 1jra n ARG 28 N -1.94 1.23 -1.63 0.00 3.00 -0.95 -4.54 116.66 111.83 1jra n ARG 28 Ca 0.03 -1.01 -0.35 0.00 -0.00 0.00 0.00 57.85 56.52 1jra n ARG 28 Cb 0.22 -1.48 0.07 0.00 0.00 0.00 0.00 32.46 31.27 1jra n ARG 28 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.63 177.75 1jra s PHE 29 N -2.47 2.12 0.60 -0.14 5.36 -0.98 -4.95 117.98 117.52 1jra s PHE 29 Ca 0.19 1.55 -0.19 0.00 -0.96 0.00 0.00 56.93 57.52 1jra s PHE 29 Cb 0.18 -3.54 -0.03 0.00 -0.34 0.00 0.00 43.02 39.30 1jra s PHE 29 CO 0.57 -2.62 1.27 -2.14 -1.46 0.00 0.00 175.22 170.83 1jra s PRO 30 N -3.65 2.87 0.21 10.12 0.02 -1.26 -4.32 135.00 138.98 1jra s PRO 30 Ca 0.77 1.99 -0.04 0.00 0.02 0.00 0.00 61.00 63.74 1jra s PRO 30 Cb -0.32 -1.97 0.17 0.00 0.02 0.00 0.00 34.50 32.40 1jra s PRO 30 CO 0.41 -1.33 1.60 -0.44 -0.33 0.00 0.00 177.00 176.92 1jra h ASP 31 N 0.90 0.76 -2.64 2.53 3.32 -1.93 -0.55 116.42 118.80 1jra h ASP 31 Ca -0.51 -0.30 -0.60 0.00 0.02 0.00 0.00 57.03 55.64 1jra h ASP 31 Cb 1.31 -0.21 -0.40 0.00 0.22 0.00 0.00 39.33 40.25 1jra h ASP 31 CO 0.55 1.00 -0.77 -0.62 -1.72 0.00 0.00 179.24 177.68 1jra n GLU 32 N -4.09 1.22 -2.27 3.56 1.02 -1.26 -4.09 120.64 114.73 1jra n GLU 32 Ca -0.01 -3.93 -0.38 0.00 -0.02 0.00 0.00 57.16 52.82 1jra n GLU 32 Cb 0.47 -1.97 -0.02 0.00 -0.02 0.00 0.00 31.44 29.89 1jra n GLU 32 CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 1jra s PRO 33 N -1.00 4.03 0.76 3.49 0.04 -1.26 -5.04 135.00 136.01 1jra s PRO 33 Ca 0.30 1.86 -0.11 0.00 0.04 0.00 0.00 61.00 63.09 1jra s PRO 33 Cb 0.03 -2.67 0.04 0.00 0.04 0.00 0.00 34.50 31.94 1jra s PRO 33 CO -0.16 -0.35 1.09 0.95 0.04 0.00 0.00 177.00 178.57 1jra s THR 34 N -1.41 3.31 0.46 1.26 -4.23 -1.26 -4.83 115.64 108.93 1jra s THR 34 Ca 0.57 0.42 0.11 0.00 -1.18 0.00 0.00 61.69 61.62 1jra s THR 34 Cb -0.31 -3.26 0.27 0.00 1.34 0.00 0.00 72.50 70.54 1jra s THR 34 CO 0.39 -0.55 2.09 -0.65 -0.54 0.00 0.00 174.62 175.36 1jra h PRO 35 N -0.90 0.31 -0.64 3.99 0.11 -1.99 -1.61 132.00 131.27 1jra h PRO 35 Ca -0.46 -0.02 -0.06 0.00 0.11 0.00 0.00 66.00 65.57 1jra h PRO 35 Cb 1.26 -0.07 -0.03 0.00 0.11 0.00 0.00 31.00 32.27 1jra h PRO 35 CO 0.61 0.21 0.17 1.49 -0.21 0.00 0.00 178.00 180.26 1jra h GLU 36 N 0.32 1.00 -0.20 1.05 4.81 -1.99 -0.49 114.58 119.08 1jra h GLU 36 Ca 0.10 -0.22 -0.16 0.00 -0.13 0.00 0.00 59.36 58.96 1jra h GLU 36 Cb 0.02 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.25 1jra h GLU 36 CO -0.02 0.88 -0.54 0.93 -0.73 0.00 0.00 179.01 179.52 1jra h GLU 37 N 0.96 0.58 -0.38 1.92 5.08 -1.69 -1.27 114.58 119.78 1jra h GLU 37 Ca 0.21 -0.36 -0.10 0.00 -1.00 0.00 0.00 59.36 58.11 1jra h GLU 37 Cb 0.32 0.04 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 1jra h GLU 37 CO -0.00 0.97 -0.16 0.00 -1.00 0.00 0.00 179.01 178.82 1jra h ARG 38 N 0.45 0.70 -0.35 2.33 3.08 -0.99 -1.54 114.38 118.06 1jra h ARG 38 Ca 0.01 -0.25 -0.06 0.00 0.07 0.00 0.00 59.98 59.76 1jra h ARG 38 Cb 1.09 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 31.08 1jra h ARG 38 CO 0.10 0.82 -0.00 1.49 -1.07 0.00 0.00 179.97 181.31 1jra h GLU 39 N 0.63 0.63 -0.38 0.04 4.81 -0.90 -0.73 114.58 118.67 1jra h GLU 39 Ca 0.10 -0.20 0.03 0.00 -0.13 0.00 0.00 59.36 59.16 1jra h GLU 39 Cb 0.63 -0.06 -0.03 0.00 0.63 0.00 0.00 28.75 29.92 1jra h GLU 39 CO 0.04 0.74 0.18 0.87 -0.73 0.00 0.00 179.01 180.11 1jra h LYS 40 N 0.44 0.35 -0.60 1.92 1.57 -0.93 -0.31 116.57 119.01 1jra h LYS 40 Ca 0.10 -0.02 -0.06 0.00 -1.87 0.00 0.00 60.65 58.80 1jra h LYS 40 Cb 0.46 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.67 1jra h LYS 40 CO 0.02 0.23 0.16 1.25 -0.57 0.00 0.00 179.45 180.54 1jra h LEU 41 N 0.36 0.91 -0.13 2.94 5.85 -1.15 -0.11 115.31 123.98 1jra h LEU 41 Ca 0.16 -0.23 0.00 0.00 0.84 0.00 0.00 57.88 58.66 1jra h LEU 41 Cb 0.09 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 40.87 1jra h LEU 41 CO -0.13 0.90 0.08 -0.74 -0.34 0.00 0.00 178.44 178.21 1jra h HIS 42 N 0.87 0.17 -0.70 1.25 2.76 -0.71 -1.60 115.15 117.19 1jra h HIS 42 Ca 0.19 0.00 -0.03 0.00 -2.20 0.00 0.00 60.37 58.33 1jra h HIS 42 Cb 0.34 -0.06 -0.03 0.00 1.55 0.00 0.00 27.41 29.21 1jra h HIS 42 CO 0.02 0.13 0.32 1.15 -1.30 0.00 0.00 177.93 178.25 1jra h THR 43 N 0.16 1.23 -0.28 6.26 2.02 -0.91 -2.83 112.91 118.56 1jra h THR 43 Ca 0.05 -0.67 0.00 0.00 0.77 0.00 0.00 66.41 66.55 1jra h THR 43 Cb 0.01 0.39 -0.01 0.00 -1.74 0.00 0.00 68.15 66.79 1jra h THR 43 CO -0.01 0.28 0.18 0.15 0.37 0.00 0.00 175.52 176.49 1jra h PHE 44 N 0.98 0.35 -0.95 3.16 3.57 -0.78 -2.36 116.94 120.91 1jra h PHE 44 Ca 0.24 0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.76 1jra h PHE 44 Cb 0.14 -0.12 -0.05 0.00 2.79 0.00 0.00 35.95 38.71 1jra h PHE 44 CO 0.01 0.23 0.63 0.82 -2.23 0.00 0.00 178.31 177.76 1jra h ILE 45 N 0.37 1.23 -0.58 1.41 1.08 -1.19 0.29 117.51 120.12 1jra h ILE 45 Ca 0.10 -0.43 -0.00 0.00 -0.39 0.00 0.00 64.86 64.13 1jra h ILE 45 Cb -0.04 -0.15 -0.03 0.00 -3.07 0.00 0.00 36.82 33.54 1jra h ILE 45 CO -0.02 0.23 0.35 1.23 -0.69 0.00 0.00 178.15 179.24 1jra h GLY 46 N 1.26 0.84 1.21 5.37 0.00 -1.24 -1.09 103.07 109.43 1jra h GLY 46 Ca 0.35 -0.35 -0.16 0.00 0.00 0.00 0.00 47.33 47.17 1jra h GLY 46 CO -0.08 0.34 -0.40 1.41 0.00 0.00 0.00 176.54 177.81 1jra h LEU 47 N 0.78 0.92 -0.54 3.11 3.38 -0.88 -2.04 115.31 120.04 1jra h LEU 47 Ca 0.21 -0.42 0.06 0.00 0.09 0.00 0.00 57.88 57.81 1jra h LEU 47 Cb -0.01 -0.26 -0.05 0.00 0.09 0.00 0.00 40.66 40.43 1jra h LEU 47 CO -0.04 1.20 0.25 0.22 0.09 0.00 0.00 178.44 180.17 1jra h TYR 48 N 0.70 0.46 0.26 1.13 3.20 -0.16 0.15 116.97 122.72 1jra h TYR 48 Ca 0.06 0.02 -0.01 0.00 3.14 0.00 0.00 58.73 61.94 1jra h TYR 48 Cb 0.97 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 39.12 1jra h TYR 48 CO 0.06 0.20 -0.13 0.00 -1.64 0.00 0.00 178.16 176.65 1jra h ALA 49 N 1.31 -0.35 -0.79 1.82 0.00 -1.09 -2.47 119.26 117.68 1jra h ALA 49 Ca 0.25 -0.17 0.01 0.00 0.00 0.00 0.00 54.91 55.00 1jra h ALA 49 Cb 0.20 0.14 -0.04 0.00 0.00 0.00 0.00 17.79 18.08 1jra h ALA 49 CO -0.20 -0.55 0.53 0.93 0.00 0.00 0.00 179.25 179.96 1jra h GLU 50 N -0.66 1.02 -0.19 0.00 5.08 -1.18 -2.90 114.58 115.75 1jra h GLU 50 Ca -0.04 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1jra h GLU 50 Cb 0.46 -0.23 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1jra h GLU 50 CO 0.06 0.67 0.00 1.28 -1.00 0.00 0.00 179.01 180.02 1jra n LEU 51 N -4.42 2.29 -4.70 1.33 4.77 0.52 -4.96 117.00 111.81 1jra n LEU 51 Ca 0.09 -0.92 -0.43 0.00 -0.03 0.00 0.00 56.01 54.71 1jra n LEU 51 Cb 0.05 -0.12 -0.03 0.00 -2.33 0.00 0.00 43.42 40.99 1jra n LEU 51 CO 0.36 0.46 1.31 0.00 -1.33 0.00 0.00 177.39 178.19 1jra n TYR 52 N 0.74 2.60 -0.48 -1.77 9.36 -0.93 -4.83 117.16 121.86 1jra n TYR 52 Ca 0.17 0.12 -0.12 0.00 3.32 0.00 0.00 57.90 61.39 1jra n TYR 52 Cb 0.44 -2.63 -0.03 0.00 -0.63 0.00 0.00 39.34 36.49 1jra n TYR 52 CO 0.00 0.00 0.00 -2.30 0.22 0.00 0.00 176.86 174.78 1jra n PRO 53 N 3.75 1.26 -3.17 2.98 -0.02 -1.26 -4.59 135.00 133.95 1jra n PRO 53 Ca 0.16 -0.94 0.05 0.00 -2.02 0.00 0.00 63.50 60.75 1jra n PRO 53 Cb 0.33 -2.13 -0.03 0.00 -0.02 0.00 0.00 33.50 31.65 1jra n PRO 53 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1jra h GLY 55 N 7.71 -1.06 1.22 0.00 0.00 -2.00 0.99 103.07 109.94 1jra h GLY 55 Ca -0.12 0.68 -0.02 0.00 0.00 0.00 0.00 47.33 47.87 1jra h GLY 55 CO -0.11 -0.19 0.36 1.05 0.00 0.00 0.00 176.54 177.65 1jra h GLU 56 N -0.56 1.01 0.23 4.80 4.11 -1.98 -0.54 114.58 121.65 1jra h GLU 56 Ca 0.04 -0.13 -0.01 0.00 0.07 0.00 0.00 59.36 59.33 1jra h GLU 56 Cb 0.67 -0.19 0.00 0.00 0.50 0.00 0.00 28.75 29.73 1jra h GLU 56 CO -0.45 0.77 -0.11 0.00 0.07 0.00 0.00 179.01 179.29 1jra h SER 58 N -0.39 0.48 -0.30 0.00 0.87 -0.59 0.16 113.55 113.77 1jra h SER 58 Ca -0.03 0.00 0.06 0.00 -1.23 0.00 0.00 61.79 60.59 1jra h SER 58 Cb 0.30 -0.10 -0.06 0.00 -0.44 0.00 0.00 62.40 62.10 1jra h SER 58 CO 0.05 0.34 -0.06 0.22 -0.53 0.00 0.00 176.83 176.85 1jra h TYR 59 N 0.58 -0.13 -0.32 2.24 3.20 -0.94 -0.62 116.97 120.97 1jra h TYR 59 Ca 0.19 0.03 -0.07 0.00 3.14 0.00 0.00 58.73 62.02 1jra h TYR 59 Cb 0.01 0.11 -0.01 0.00 1.54 0.00 0.00 36.73 38.37 1jra h TYR 59 CO -0.06 -0.12 -0.08 0.45 -1.64 0.00 0.00 178.16 176.71 1jra h HIS 60 N 0.02 0.70 -0.34 -3.82 3.86 -0.81 -3.08 115.15 111.69 1jra h HIS 60 Ca 0.14 -0.15 -0.08 0.00 -1.16 0.00 0.00 60.37 59.12 1jra h HIS 60 Cb 0.22 -0.17 -0.02 0.00 1.06 0.00 0.00 27.41 28.50 1jra h HIS 60 CO -0.27 0.80 -0.13 0.35 0.86 0.00 0.00 177.93 179.53 1jra h PHE 61 N 0.40 0.64 -0.67 2.45 3.57 -0.45 -0.89 116.94 122.00 1jra h PHE 61 Ca 0.08 -0.11 -0.06 0.00 3.53 0.00 0.00 57.97 61.42 1jra h PHE 61 Cb 0.57 -0.17 -0.03 0.00 2.79 0.00 0.00 35.95 39.12 1jra h PHE 61 CO 0.05 0.70 0.19 0.28 -2.23 0.00 0.00 178.31 177.30 1jra h VAL 62 N 0.54 1.25 -0.20 1.41 2.07 -1.14 -1.24 116.25 118.94 1jra h VAL 62 Ca 0.09 -0.87 -0.18 0.00 0.82 0.00 0.00 66.70 66.56 1jra h VAL 62 Cb 0.55 0.53 -0.00 0.00 -1.52 0.00 0.00 31.29 30.84 1jra h VAL 62 CO 0.03 0.34 -0.61 0.11 0.02 0.00 0.00 177.57 177.46 1jra h LYS 63 N 0.99 0.69 -0.51 1.57 1.57 -1.38 -2.52 116.57 116.98 1jra h LYS 63 Ca 0.22 -0.47 -0.04 0.00 -1.87 0.00 0.00 60.65 58.49 1jra h LYS 63 Cb 0.30 0.07 -0.02 0.00 0.08 0.00 0.00 32.23 32.66 1jra h LYS 63 CO -0.01 1.09 0.15 -0.07 -0.57 0.00 0.00 179.45 180.04 1jra h LEU 64 N 0.51 0.76 -0.79 2.94 3.38 -0.77 -0.68 115.31 120.65 1jra h LEU 64 Ca -0.00 -0.22 -0.07 0.00 0.09 0.00 0.00 57.88 57.68 1jra h LEU 64 Cb 1.19 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.73 1jra h LEU 64 CO 0.12 0.77 -0.35 0.16 0.09 0.00 0.00 178.44 179.24 1jra h ILE 65 N 0.70 0.76 -0.38 1.22 3.07 -1.28 0.58 117.51 122.17 1jra h ILE 65 Ca 0.16 -1.53 -0.07 0.00 1.55 0.00 0.00 64.86 64.97 1jra h ILE 65 Cb 0.30 1.98 -0.01 0.00 -0.27 0.00 0.00 36.82 38.81 1jra h ILE 65 CO -0.00 0.34 -0.05 -0.08 -1.05 0.00 0.00 178.15 177.30 1jra h GLU 66 N 0.00 0.71 0.00 0.16 4.81 -1.04 -1.52 114.58 117.70 1jra h GLU 66 Ca -0.00 -0.25 -0.19 0.00 -0.13 0.00 0.00 59.36 58.79 1jra h GLU 66 Cb 0.95 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 30.25 1jra h GLU 66 CO 0.05 0.83 -0.89 -0.22 -0.73 0.00 0.00 179.01 178.05 1jra h LYS 67 N 0.52 0.00 -2.63 1.92 3.64 -0.78 -3.39 116.57 115.85 1jra h LYS 67 Ca 0.10 0.00 -0.60 0.00 -1.27 0.00 0.00 60.65 58.88 1jra h LYS 67 Cb 0.55 0.00 -0.40 0.00 -0.41 0.00 0.00 32.23 31.97 1jra h LYS 67 CO 0.03 0.89 -0.81 0.66 -2.27 0.00 0.00 179.45 177.95 1jra n TYR 68 N -3.38 0.93 -1.65 1.91 4.02 0.20 -5.09 117.16 114.11 1jra n TYR 68 Ca 0.00 -3.75 -0.40 0.00 -0.01 0.00 0.00 57.90 53.74 1jra n TYR 68 Cb 0.88 -0.15 0.03 0.00 -0.02 0.00 0.00 39.34 40.08 1jra n TYR 68 CO 0.00 0.00 0.00 -0.35 -1.01 0.00 0.00 176.86 175.50 1jra n PRO 69 N 2.36 1.40 -1.74 -0.72 -0.04 -0.58 -4.40 135.00 131.27 1jra n PRO 69 Ca 0.26 0.51 -0.42 0.00 -0.04 0.00 0.00 63.50 63.81 1jra n PRO 69 Cb 0.43 -2.23 -0.02 0.00 -0.04 0.00 0.00 33.50 31.64 1jra n PRO 69 CO 0.00 0.00 0.00 1.55 -0.04 0.00 0.00 175.50 177.01 1jra n VAL 70 N -0.87 0.96 -2.98 0.52 3.14 -1.26 -4.93 118.33 112.91 1jra n VAL 70 Ca 0.10 -0.24 -0.43 0.00 -2.96 0.00 0.00 64.34 60.81 1jra n VAL 70 Cb 0.42 -1.97 -0.06 0.00 -1.06 0.00 0.00 33.84 31.18 1jra n VAL 70 CO 0.00 0.00 0.00 -1.10 -6.46 0.00 0.00 176.83 169.27 1jra s GLN 71 N -0.40 3.38 0.00 1.45 -1.52 -1.26 -4.91 119.66 116.40 1jra s GLN 71 Ca 0.65 -0.15 0.19 0.00 -1.95 0.00 0.00 55.36 54.09 1jra s GLN 71 Cb -0.50 -3.94 0.49 0.00 -0.22 0.00 0.00 33.01 28.84 1jra s GLN 71 CO 0.47 -1.11 1.41 0.25 -0.25 0.00 0.00 175.29 176.07 1jra n THR 72 N 6.10 0.88 0.29 -0.19 -2.24 -1.26 -2.50 114.28 115.36 1jra n THR 72 Ca 0.02 -0.94 0.16 0.00 -2.27 0.00 0.00 64.05 61.02 1jra n THR 72 Cb 0.48 0.61 0.86 0.00 -2.10 0.00 0.00 70.33 70.18 1jra n THR 72 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1jra h SER 73 N 3.61 0.00 -5.12 3.42 4.64 -1.93 -3.45 113.55 114.72 1jra h SER 73 Ca 0.00 0.00 0.20 0.00 -0.47 0.00 0.00 61.79 61.52 1jra h SER 73 Cb 0.90 0.00 -0.12 0.00 -0.31 0.00 0.00 62.40 62.87 1jra h SER 73 CO 0.00 0.06 0.60 -0.94 -0.87 0.00 0.00 176.83 175.68 1jra s SER 74 N -5.88 -0.19 0.15 4.97 1.04 -1.26 -4.51 113.70 108.02 1jra s SER 74 Ca -0.03 -0.19 -0.19 0.00 0.48 0.00 0.00 55.95 56.01 1jra s SER 74 Cb 0.13 0.35 0.03 0.00 0.10 0.00 0.00 66.02 66.63 1jra s SER 74 CO 0.53 -0.62 1.68 -0.09 0.98 0.00 0.00 173.24 175.72 1jra h ARG 75 N 2.00 -0.05 -0.71 4.02 2.43 -1.24 0.29 114.38 121.13 1jra h ARG 75 Ca -0.23 0.00 -0.04 0.00 -0.81 0.00 0.00 59.98 58.90 1jra h ARG 75 Cb 1.22 0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.75 1jra h ARG 75 CO 0.27 -0.03 0.30 1.15 -1.51 0.00 0.00 179.97 180.14 1jra h THR 76 N -0.05 1.24 -0.52 0.20 2.02 -1.89 -0.27 112.91 113.63 1jra h THR 76 Ca 0.14 -0.75 -0.11 0.00 0.77 0.00 0.00 66.41 66.46 1jra h THR 76 Cb 0.27 0.41 -0.02 0.00 -1.74 0.00 0.00 68.15 67.07 1jra h THR 76 CO -0.32 0.30 -0.11 0.00 0.37 0.00 0.00 175.52 175.76 1jra h ALA 77 N 1.14 0.81 -0.25 6.16 0.00 -1.70 -1.24 119.26 124.17 1jra h ALA 77 Ca 0.24 -0.35 -0.09 0.00 0.00 0.00 0.00 54.91 54.71 1jra h ALA 77 Cb 0.19 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1jra h ALA 77 CO -0.02 0.66 -0.19 0.00 0.00 0.00 0.00 179.25 179.70 1jra h ALA 78 N 0.98 0.36 -0.59 0.00 0.00 -0.12 -1.65 119.26 118.24 1jra h ALA 78 Ca 0.14 -0.35 -0.07 0.00 0.00 0.00 0.00 54.91 54.62 1jra h ALA 78 Cb 0.67 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.35 1jra h ALA 78 CO 0.05 0.29 0.08 0.00 0.00 0.00 0.00 179.25 179.67 1jra h ALA 79 N 0.70 1.03 -0.48 0.00 0.00 -1.01 -0.73 119.26 118.78 1jra h ALA 79 Ca 0.05 -0.26 -0.06 0.00 0.00 0.00 0.00 54.91 54.64 1jra h ALA 79 Cb 0.73 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.27 1jra h ALA 79 CO 0.05 0.62 0.06 0.52 0.00 0.00 0.00 179.25 180.49 1jra h MET 80 N 0.90 0.81 -0.70 0.00 2.86 -1.19 -1.26 114.93 116.35 1jra h MET 80 Ca 0.18 -0.23 0.02 0.00 -2.06 0.00 0.00 59.70 57.62 1jra h MET 80 Cb 0.41 -0.09 -0.04 0.00 0.06 0.00 0.00 31.60 31.94 1jra h MET 80 CO 0.01 0.82 0.45 2.35 1.06 0.00 0.00 176.91 181.61 1jra h TRP 81 N 0.67 0.85 -0.70 -0.22 7.01 -1.01 0.32 115.95 122.86 1jra h TRP 81 Ca 0.14 0.02 0.00 0.00 2.11 0.00 0.00 58.89 61.17 1jra h TRP 81 Cb 0.42 -0.28 -0.03 0.00 -2.10 0.00 0.00 29.16 27.17 1jra h TRP 81 CO 0.03 0.50 0.45 0.78 -2.79 0.00 0.00 178.44 177.41 1jra h GLY 82 N 0.89 0.99 1.03 2.65 0.00 -0.63 0.46 103.07 108.46 1jra h GLY 82 Ca 0.27 -0.38 -0.06 0.00 0.00 0.00 0.00 47.33 47.16 1jra h GLY 82 CO -0.09 0.37 0.13 0.00 0.00 0.00 0.00 176.54 176.95 1jra h HIS 84 N 0.89 0.27 -0.08 0.00 -0.00 -0.50 -1.23 115.15 114.51 1jra h HIS 84 Ca 0.19 -0.04 -0.10 0.00 -0.00 0.00 0.00 60.37 60.42 1jra h HIS 84 Cb 0.38 -0.07 -0.01 0.00 -0.00 0.00 0.00 27.41 27.70 1jra h HIS 84 CO 0.03 0.42 -0.41 0.97 -0.00 0.00 0.00 177.93 178.93 1jra h ILE 85 N 0.04 1.31 -0.12 2.45 2.10 -0.87 -1.11 117.51 121.31 1jra h ILE 85 Ca 0.05 -1.50 -0.11 0.00 1.08 0.00 0.00 64.86 64.37 1jra h ILE 85 Cb 0.29 1.71 -0.01 0.00 -1.09 0.00 0.00 36.82 37.72 1jra h ILE 85 CO 0.00 0.44 -0.43 -0.74 -1.08 0.00 0.00 178.15 176.34 1jra h HIS 86 N 0.14 0.32 0.00 2.19 2.76 -1.16 -2.01 115.15 117.39 1jra h HIS 86 Ca 0.01 -0.09 -0.04 0.00 -2.20 0.00 0.00 60.37 58.05 1jra h HIS 86 Cb 0.79 -0.07 -0.01 0.00 1.55 0.00 0.00 27.41 29.68 1jra h HIS 86 CO 0.01 0.66 -0.20 -0.91 -1.30 0.00 0.00 177.93 176.19 1jra h ASN 87 N 0.22 0.00 0.31 3.26 2.35 -0.13 -1.18 115.58 120.42 1jra h ASN 87 Ca 0.02 0.00 -0.16 0.00 -0.55 0.00 0.00 56.30 55.61 1jra h ASN 87 Cb 0.86 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 39.22 1jra h ASN 87 CO 0.07 0.20 -0.65 0.11 -1.65 0.00 0.00 177.43 175.51 1jra h LYS 88 N 0.00 0.32 -0.32 0.81 1.79 -0.52 0.04 116.57 118.68 1jra h LYS 88 Ca -0.00 -0.24 -0.15 0.00 -2.18 0.00 0.00 60.65 58.07 1jra h LYS 88 Cb 0.75 0.04 -0.00 0.00 -1.58 0.00 0.00 32.23 31.43 1jra h LYS 88 CO 0.03 0.86 -0.40 0.28 -1.08 0.00 0.00 179.45 179.14 1jra h VAL 89 N 0.23 1.28 -0.78 0.50 2.07 -1.06 -2.60 116.25 115.89 1jra h VAL 89 Ca -0.01 -1.58 -0.02 0.00 0.82 0.00 0.00 66.70 65.91 1jra h VAL 89 Cb 1.19 1.53 -0.04 0.00 -1.52 0.00 0.00 31.29 32.45 1jra h VAL 89 CO 0.11 0.52 0.42 0.78 0.02 0.00 0.00 177.57 179.41 1jra h ASN 90 N 0.63 0.98 0.31 0.57 2.35 -1.02 -2.17 115.58 117.23 1jra h ASN 90 Ca 0.04 -0.09 -0.01 0.00 -0.55 0.00 0.00 56.30 55.69 1jra h ASN 90 Cb 1.00 -0.25 -0.00 0.00 0.05 0.00 0.00 38.32 39.11 1jra h ASN 90 CO 0.10 0.80 -0.19 -0.08 -1.65 0.00 0.00 177.43 176.41 1jra h GLU 91 N 1.10 -0.47 0.00 0.81 4.81 -0.79 0.63 114.58 120.67 1jra h GLU 91 Ca 0.28 0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.54 1jra h GLU 91 Cb 0.05 0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.53 1jra h GLU 91 CO -0.04 -0.31 0.00 2.48 -0.73 0.00 0.00 179.01 180.41 1jra n TYR 92 N -5.32 0.00 0.11 0.92 0.18 -1.00 -1.97 117.16 110.09 1jra n TYR 92 Ca -0.10 0.00 0.11 0.00 1.88 0.00 0.00 57.90 59.79 1jra n TYR 92 Cb 0.23 -0.44 0.22 0.00 -0.38 0.00 0.00 39.34 38.97 1jra n TYR 92 CO 0.00 0.00 0.00 1.28 -2.08 0.00 0.00 176.86 176.06 1jra n LEU 93 N -1.44 3.43 -3.42 -3.48 4.77 -0.83 -4.96 117.00 111.07 1jra n LEU 93 Ca 0.07 -1.63 -0.23 0.00 -0.03 0.00 0.00 56.01 54.19 1jra n LEU 93 Cb 0.25 -0.28 0.07 0.00 -2.33 0.00 0.00 43.42 41.12 1jra n LEU 93 CO 0.20 0.77 0.21 0.29 -1.33 0.00 0.00 177.39 177.54 1jra n LYS 94 N 1.37 -7.37 -4.08 3.23 4.76 -0.58 -5.01 118.16 110.48 1jra n LYS 94 Ca 0.19 0.81 -0.22 0.00 -2.87 0.00 0.00 58.31 56.22 1jra n LYS 94 Cb 0.57 -5.75 -0.04 0.00 -1.84 0.00 0.00 35.03 27.97 1jra n LYS 94 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1jra s LYS 95 N -6.20 3.05 0.66 1.97 1.02 0.21 -5.02 119.74 115.43 1jra s LYS 95 Ca 0.54 -0.97 -0.17 0.00 0.02 0.00 0.00 55.97 55.38 1jra s LYS 95 Cb -0.24 -2.65 -0.01 0.00 -0.52 0.00 0.00 37.83 34.41 1jra s LYS 95 CO 0.66 0.41 1.17 -0.25 -0.92 0.00 0.00 175.35 176.43 1jra n ASP 96 N -1.17 1.50 -4.72 2.83 8.00 -1.26 -4.37 116.55 117.35 1jra n ASP 96 Ca -0.08 0.78 -0.40 0.00 0.71 0.00 0.00 54.79 55.81 1jra n ASP 96 Cb 0.57 -1.50 -0.05 0.00 -0.02 0.00 0.00 41.12 40.13 1jra n ASP 96 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 1jra s ILE 97 N -1.52 5.06 -0.03 0.53 -1.09 -1.26 -4.86 121.20 118.04 1jra s ILE 97 Ca 0.80 1.40 -0.22 0.00 -2.23 0.00 0.00 60.65 60.40 1jra s ILE 97 Cb -0.38 -4.02 -0.05 0.00 -1.58 0.00 0.00 42.46 36.43 1jra s ILE 97 CO 0.43 0.26 0.66 -0.47 -1.23 0.00 0.00 174.94 174.59 1jra s TYR 98 N 0.80 3.64 -0.06 3.97 5.04 -1.26 -5.03 117.35 124.45 1jra s TYR 98 Ca 0.36 1.24 -0.30 0.00 -2.44 0.00 0.00 57.07 55.94 1jra s TYR 98 Cb -0.17 -2.71 -0.05 0.00 0.35 0.00 0.00 41.96 39.37 1jra s TYR 98 CO 0.17 0.23 1.50 0.34 -1.34 0.00 0.00 175.55 176.46 1jra s ASP 99 N 0.25 6.77 0.00 4.32 -1.08 -1.26 -4.90 116.67 120.78 1jra s ASP 99 Ca 0.34 2.09 0.24 0.00 -0.52 0.00 0.00 52.55 54.70 1jra s ASP 99 Cb -0.18 -2.54 1.00 0.00 -1.46 0.00 0.00 42.92 39.74 1jra s ASP 99 CO 0.18 -0.84 1.69 0.00 0.52 0.00 0.00 175.17 176.73 1jra h ALA 101 N 4.06 2.52 -0.39 0.00 0.00 -2.03 -2.38 119.26 121.05 1jra h ALA 101 Ca 0.00 -0.00 -0.29 0.00 0.00 0.00 0.00 54.91 54.61 1jra h ALA 101 Cb 0.37 0.02 -0.30 0.00 0.00 0.00 0.00 17.79 17.89 1jra h ALA 101 CO 0.00 -0.80 -0.81 0.25 0.00 0.00 0.00 179.25 177.90 1jra n THR 102 N -4.40 1.91 -0.17 0.00 -2.24 -1.26 -4.89 114.28 103.24 1jra n THR 102 Ca 0.19 -3.33 0.21 0.00 -2.27 0.00 0.00 64.05 58.85 1jra n THR 102 Cb 0.83 -0.20 0.59 0.00 -2.10 0.00 0.00 70.33 69.46 1jra n THR 102 CO 0.00 0.00 0.00 -0.29 -0.57 0.00 0.00 175.07 174.21 1jra h ILE 103 N 3.02 0.68 0.00 2.28 6.09 -1.71 -0.62 117.51 127.25 1jra h ILE 103 Ca 0.10 -0.08 -0.01 0.00 -1.37 0.00 0.00 64.86 63.50 1jra h ILE 103 Cb 1.38 0.42 0.00 0.00 0.47 0.00 0.00 36.82 39.09 1jra h ILE 103 CO 0.36 0.04 -0.04 -0.07 -3.07 0.00 0.00 178.15 175.37 1jra h LEU 104 N 0.24 0.03 -0.79 2.19 3.38 -1.90 -3.22 115.31 115.25 1jra h LEU 104 Ca 0.40 -0.84 -0.07 0.00 0.09 0.00 0.00 57.88 57.46 1jra h LEU 104 Cb 1.21 -0.01 -0.03 0.00 0.09 0.00 0.00 40.66 41.92 1jra h LEU 104 CO -0.09 0.87 0.09 -0.33 0.09 0.00 0.00 178.44 179.06 1jra h GLU 105 N -0.80 1.00 -0.99 1.13 3.07 -1.91 -2.14 114.58 113.94 1jra h GLU 105 Ca -0.01 -0.26 0.24 0.00 -0.50 0.00 0.00 59.36 58.83 1jra h GLU 105 Cb 0.88 -0.12 -0.08 0.00 -0.84 0.00 0.00 28.75 28.59 1jra h GLU 105 CO 0.01 0.93 0.64 -0.44 -1.40 0.00 0.00 179.01 178.75 1jra h ASP 106 N 0.94 0.42 -0.99 1.42 5.19 -1.21 -2.11 116.42 120.08 1jra h ASP 106 Ca 0.19 0.06 -0.58 0.00 -0.62 0.00 0.00 57.03 56.08 1jra h ASP 106 Cb 0.43 -0.01 -0.41 0.00 0.18 0.00 0.00 39.33 39.52 1jra h ASP 106 CO 0.01 0.13 -0.54 -1.22 -3.12 0.00 0.00 179.24 174.50 1jra n TYR 107 N -4.56 2.96 -4.03 4.55 4.02 -0.95 -4.99 117.16 114.16 1jra n TYR 107 Ca 0.23 -2.51 -0.45 0.00 -0.01 0.00 0.00 57.90 55.16 1jra n TYR 107 Cb 0.80 -0.44 0.02 0.00 -0.02 0.00 0.00 39.34 39.70 1jra n TYR 107 CO 0.00 0.00 0.00 -0.25 -1.01 0.00 0.00 176.86 175.60 1jra n ASP 108 N -0.68 -4.23 0.30 7.72 8.00 -0.79 -4.59 116.55 122.29 1jra n ASP 108 Ca 0.45 -1.26 0.19 0.00 0.71 0.00 0.00 54.79 54.88 1jra n ASP 108 Cb 0.84 -1.92 0.91 0.00 -0.02 0.00 0.00 41.12 40.93 1jra n ASP 108 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1jra n GLY 110 N -0.55 -0.51 0.00 0.00 0.00 -1.26 -4.77 105.19 98.10 1jra n GLY 110 Ca -0.01 0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.07 1jra n GLY 110 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32