#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jra h VAL 10 N 0.00 1.18 -0.52 3.15 2.07 -2.04 -1.77 116.25 118.32 1jra h VAL 10 Ca 0.00 -0.53 0.09 0.00 0.82 0.00 0.00 66.70 67.07 1jra h VAL 10 Cb 0.00 0.90 -0.03 0.00 -1.52 0.00 0.00 31.29 30.64 1jra h VAL 10 CO 0.00 0.19 0.35 0.50 0.02 0.00 0.00 177.57 178.63 1jra h LYS 11 N 0.40 0.32 0.18 1.57 3.64 -1.98 -0.13 116.57 120.57 1jra h LYS 11 Ca 0.11 -0.02 -0.28 0.00 -1.27 0.00 0.00 60.65 59.20 1jra h LYS 11 Cb 0.16 -0.07 0.03 0.00 -0.41 0.00 0.00 32.23 31.94 1jra h LYS 11 CO -0.01 0.21 -1.19 0.87 -2.27 0.00 0.00 179.45 177.07 1jra h LYS 12 N 0.33 0.49 -0.30 1.90 1.57 -1.88 -1.78 116.57 116.90 1jra h LYS 12 Ca 0.24 -0.77 -0.06 0.00 -1.87 0.00 0.00 60.65 58.19 1jra h LYS 12 Cb 0.50 0.27 -0.01 0.00 0.08 0.00 0.00 32.23 33.07 1jra h LYS 12 CO -0.06 1.35 -0.03 0.93 -0.57 0.00 0.00 179.45 181.08 1jra h GLU 13 N 0.02 0.55 -0.43 3.15 5.08 -0.90 -1.72 114.58 120.34 1jra h GLU 13 Ca -0.20 -0.19 -0.09 0.00 -1.00 0.00 0.00 59.36 57.88 1jra h GLU 13 Cb 1.91 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 31.11 1jra h GLU 13 CO 0.22 0.72 -0.07 0.28 -1.00 0.00 0.00 179.01 179.17 1jra h VAL 14 N 0.33 1.27 -0.21 3.13 2.07 -1.15 -2.97 116.25 118.72 1jra h VAL 14 Ca 0.08 -1.15 0.01 0.00 0.82 0.00 0.00 66.70 66.47 1jra h VAL 14 Cb 0.49 1.14 -0.02 0.00 -1.52 0.00 0.00 31.29 31.39 1jra h VAL 14 CO 0.02 0.39 0.11 1.23 0.02 0.00 0.00 177.57 179.34 1jra h GLY 15 N 0.63 0.28 0.98 2.17 0.00 -1.22 -0.62 103.07 105.29 1jra h GLY 15 Ca 0.11 -0.08 0.01 0.00 0.00 0.00 0.00 47.33 47.37 1jra h GLY 15 CO 0.03 0.07 0.34 3.21 0.00 0.00 0.00 176.54 180.20 1jra h ARG 16 N 0.23 0.68 -0.46 4.80 3.08 -1.34 -0.27 114.38 121.09 1jra h ARG 16 Ca 0.09 -0.04 -0.01 0.00 0.07 0.00 0.00 59.98 60.08 1jra h ARG 16 Cb 0.02 -0.15 -0.02 0.00 0.08 0.00 0.00 29.97 29.89 1jra h ARG 16 CO -0.06 0.45 0.24 0.00 -1.07 0.00 0.00 179.97 179.53 1jra h ALA 17 N 1.20 0.59 -0.55 0.04 0.00 -1.34 -1.62 119.26 117.58 1jra h ALA 17 Ca 0.19 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 1jra h ALA 17 Cb -0.07 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.52 1jra h ALA 17 CO -0.05 0.13 0.31 0.77 0.00 0.00 0.00 179.25 180.42 1jra h SER 18 N 0.60 0.67 -0.53 0.00 0.02 -0.76 -1.83 113.55 111.72 1jra h SER 18 Ca 0.16 -0.07 -0.03 0.00 -0.84 0.00 0.00 61.79 61.00 1jra h SER 18 Cb 0.09 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.43 1jra h SER 18 CO -0.02 0.55 0.20 -0.50 -1.14 0.00 0.00 176.83 175.91 1jra h TRP 19 N 0.73 0.81 -0.03 3.45 -0.00 -0.87 0.23 115.95 120.28 1jra h TRP 19 Ca 0.19 -0.07 0.03 0.00 -0.00 0.00 0.00 58.89 59.04 1jra h TRP 19 Cb 0.02 -0.24 -0.03 0.00 -0.00 0.00 0.00 29.16 28.90 1jra h TRP 19 CO -0.02 0.68 -0.15 -0.22 -0.00 0.00 0.00 178.44 178.73 1jra h LYS 20 N 0.71 -0.23 -0.02 0.49 1.63 -1.08 -0.59 116.57 117.49 1jra h LYS 20 Ca 0.17 0.02 0.01 0.00 -0.85 0.00 0.00 60.65 60.00 1jra h LYS 20 Cb 0.22 0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 31.89 1jra h LYS 20 CO -0.01 -0.15 -0.02 -0.92 -3.45 0.00 0.00 179.45 174.89 1jra h TYR 21 N -0.24 -0.05 -0.08 1.91 3.20 -1.15 -2.39 116.97 118.17 1jra h TYR 21 Ca 0.06 0.00 0.03 0.00 3.14 0.00 0.00 58.73 61.97 1jra h TYR 21 Cb 0.32 0.03 -0.06 0.00 1.54 0.00 0.00 36.73 38.55 1jra h TYR 21 CO -0.22 -0.04 -0.48 0.35 -1.64 0.00 0.00 178.16 176.13 1jra h PHE 22 N -0.03 -1.39 -0.22 -3.82 3.57 -0.17 -0.07 116.94 114.80 1jra h PHE 22 Ca 0.02 0.05 -0.07 0.00 3.53 0.00 0.00 57.97 61.50 1jra h PHE 22 Cb 0.06 0.62 -0.01 0.00 2.79 0.00 0.00 35.95 39.40 1jra h PHE 22 CO -0.11 -0.52 -0.18 0.45 -2.23 0.00 0.00 178.31 175.72 1jra h HIS 23 N -0.58 0.40 -0.40 0.41 3.86 -1.13 -2.28 115.15 115.44 1jra h HIS 23 Ca 0.05 -0.06 -0.13 0.00 -1.16 0.00 0.00 60.37 59.06 1jra h HIS 23 Cb 0.67 -0.11 -0.01 0.00 1.06 0.00 0.00 27.41 29.02 1jra h HIS 23 CO -0.51 0.53 -0.27 1.15 0.86 0.00 0.00 177.93 179.70 1jra h THR 24 N 0.34 1.27 -0.58 2.45 2.02 -1.03 -1.07 112.91 116.31 1jra h THR 24 Ca 0.06 -1.41 0.00 0.00 0.77 0.00 0.00 66.41 65.83 1jra h THR 24 Cb 0.51 1.25 -0.03 0.00 -1.74 0.00 0.00 68.15 68.14 1jra h THR 24 CO 0.03 0.47 0.36 0.25 0.37 0.00 0.00 175.52 177.01 1jra h LEU 25 N 0.72 0.68 -0.49 2.58 6.46 -0.57 -1.88 115.31 122.81 1jra h LEU 25 Ca 0.09 -0.04 -0.15 0.00 -0.12 0.00 0.00 57.88 57.65 1jra h LEU 25 Cb 0.81 -0.17 -0.01 0.00 -0.73 0.00 0.00 40.66 40.56 1jra h LEU 25 CO 0.07 0.52 -0.42 -0.07 -0.62 0.00 0.00 178.44 177.93 1jra h LEU 26 N 0.78 0.83 -0.65 2.25 3.38 -1.28 -2.77 115.31 117.85 1jra h LEU 26 Ca 0.21 -0.39 0.00 0.00 0.09 0.00 0.00 57.88 57.79 1jra h LEU 26 Cb -0.04 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.47 1jra h LEU 26 CO -0.04 1.14 0.00 0.00 0.09 0.00 0.00 178.44 179.62 1jra n ALA 27 N -2.53 1.67 0.97 1.53 0.00 -0.42 -2.20 120.51 119.53 1jra n ALA 27 Ca -0.02 0.08 0.10 0.00 0.00 0.00 0.00 53.44 53.60 1jra n ALA 27 Cb 0.55 -1.38 -0.07 0.00 0.00 0.00 0.00 19.45 18.54 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 -2.19 0.59 -1.81 0.00 3.00 -0.73 -4.44 116.66 111.07 1jra n ARG 28 Ca 0.02 -0.37 -0.39 0.00 -0.00 0.00 0.00 57.85 57.11 1jra n ARG 28 Cb 0.23 -1.47 0.03 0.00 0.00 0.00 0.00 32.46 31.25 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 -2.75 2.36 0.48 -0.14 5.36 -0.94 -4.93 117.98 117.43 1jra s PHE 29 Ca 0.12 1.35 -0.24 0.00 -0.96 0.00 0.00 56.93 57.20 1jra s PHE 29 Cb 0.16 -3.82 -0.07 0.00 -0.34 0.00 0.00 43.02 38.96 1jra s PHE 29 CO 0.74 -2.85 1.40 -1.25 -1.46 0.00 0.00 175.22 171.80 1jra s PRO 30 N -2.76 3.52 0.45 10.12 0.04 -1.26 -4.31 135.00 140.79 1jra s PRO 30 Ca 0.68 2.34 0.21 0.00 0.04 0.00 0.00 61.00 64.27 1jra s PRO 30 Cb -0.41 -2.53 1.06 0.00 0.04 0.00 0.00 34.50 32.66 1jra s PRO 30 CO 0.50 -0.92 1.93 -0.44 0.04 0.00 0.00 177.00 178.10 1jra h ASP 31 N 2.05 0.00 -2.33 6.66 3.32 -1.93 -2.63 116.42 121.56 1jra h ASP 31 Ca -0.51 0.00 -0.59 0.00 0.02 0.00 0.00 57.03 55.95 1jra h ASP 31 Cb 1.28 0.00 -0.40 0.00 0.22 0.00 0.00 39.33 40.43 1jra h ASP 31 CO 0.60 0.24 -0.85 -0.62 -1.72 0.00 0.00 179.24 176.88 1jra n GLU 32 N -3.78 1.23 -2.25 3.56 1.02 -1.26 -4.33 120.64 114.83 1jra n GLU 32 Ca -0.01 -3.79 -0.35 0.00 -0.02 0.00 0.00 57.16 52.98 1jra n GLU 32 Cb 0.34 -1.77 0.00 0.00 -0.02 0.00 0.00 31.44 29.99 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 -1.25 3.36 0.75 3.49 0.04 -1.24 -5.04 135.00 135.10 1jra s PRO 33 Ca 0.34 1.63 -0.09 0.00 0.04 0.00 0.00 61.00 62.92 1jra s PRO 33 Cb 0.10 -2.02 0.07 0.00 0.04 0.00 0.00 34.50 32.69 1jra s PRO 33 CO -0.12 -0.85 1.09 0.95 0.04 0.00 0.00 177.00 178.11 1jra s THR 34 N -1.75 2.18 0.36 1.26 -4.23 -1.26 -4.84 115.64 107.36 1jra s THR 34 Ca 0.73 -0.14 0.04 0.00 -1.18 0.00 0.00 61.69 61.14 1jra s THR 34 Cb -0.24 -3.01 0.24 0.00 1.34 0.00 0.00 72.50 70.82 1jra s THR 34 CO 0.27 -0.01 1.99 -0.65 -0.54 0.00 0.00 174.62 175.68 1jra h PRO 35 N -0.80 0.69 -0.10 3.99 0.11 -2.00 -1.64 132.00 132.25 1jra h PRO 35 Ca -0.45 -0.07 -0.14 0.00 0.11 0.00 0.00 66.00 65.45 1jra h PRO 35 Cb 1.32 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 32.28 1jra h PRO 35 CO 0.63 0.51 -0.54 1.05 -0.21 0.00 0.00 178.00 179.44 1jra h GLU 36 N 0.70 0.30 -0.34 1.05 9.09 -1.99 -2.23 114.58 121.16 1jra h GLU 36 Ca 0.18 -0.18 -0.17 0.00 0.05 0.00 0.00 59.36 59.24 1jra h GLU 36 Cb 0.02 0.02 -0.00 0.00 -1.65 0.00 0.00 28.75 27.13 1jra h GLU 36 CO -0.03 0.76 -0.43 0.93 0.05 0.00 0.00 179.01 180.29 1jra h GLU 37 N 0.23 0.90 -0.80 1.06 5.08 -1.78 0.12 114.58 119.39 1jra h GLU 37 Ca 0.00 -0.51 -0.04 0.00 -1.00 0.00 0.00 59.36 57.81 1jra h GLU 37 Cb 1.03 0.04 -0.04 0.00 0.50 0.00 0.00 28.75 30.28 1jra h GLU 37 CO 0.09 1.16 0.33 0.00 -1.00 0.00 0.00 179.01 179.58 1jra h ARG 38 N 0.70 1.19 -0.52 2.33 3.08 -1.27 -0.95 114.38 118.93 1jra h ARG 38 Ca 0.04 -0.21 -0.11 0.00 0.07 0.00 0.00 59.98 59.78 1jra h ARG 38 Cb 1.04 -0.19 -0.02 0.00 0.08 0.00 0.00 29.97 30.87 1jra h ARG 38 CO 0.10 0.96 -0.09 1.05 -1.07 0.00 0.00 179.97 180.92 1jra h GLU 39 N 1.16 0.99 -0.77 0.04 -0.00 -1.21 -1.23 114.58 113.56 1jra h GLU 39 Ca 0.27 -0.36 -0.05 0.00 -0.00 0.00 0.00 59.36 59.22 1jra h GLU 39 Cb 0.21 -0.07 -0.03 0.00 -0.00 0.00 0.00 28.75 28.86 1jra h GLU 39 CO -0.02 1.03 0.28 0.87 -0.00 0.00 0.00 179.01 181.17 1jra h LYS 40 N 0.85 1.16 -0.36 1.06 1.57 -0.30 -1.41 116.57 119.14 1jra h LYS 40 Ca 0.14 -0.22 -0.12 0.00 -1.87 0.00 0.00 60.65 58.57 1jra h LYS 40 Cb 0.65 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.76 1jra h LYS 40 CO 0.04 0.95 -0.27 1.25 -0.57 0.00 0.00 179.45 180.85 1jra h LEU 41 N 1.12 0.76 -0.28 2.94 5.85 -0.97 -0.44 115.31 124.30 1jra h LEU 41 Ca 0.25 -0.29 -0.01 0.00 0.84 0.00 0.00 57.88 58.67 1jra h LEU 41 Cb 0.25 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 41.05 1jra h LEU 41 CO -0.02 0.99 0.12 -0.74 -0.34 0.00 0.00 178.44 178.46 1jra h HIS 42 N 0.64 0.41 -0.69 1.25 2.76 -0.82 -1.47 115.15 117.22 1jra h HIS 42 Ca 0.08 -0.02 -0.06 0.00 -2.20 0.00 0.00 60.37 58.16 1jra h HIS 42 Cb 0.79 -0.12 -0.03 0.00 1.55 0.00 0.00 27.41 29.59 1jra h HIS 42 CO 0.04 0.39 0.18 1.15 -1.30 0.00 0.00 177.93 178.39 1jra h THR 43 N 0.30 1.26 -0.30 6.26 2.02 -1.15 -2.76 112.91 118.54 1jra h THR 43 Ca 0.09 -0.95 0.00 0.00 0.77 0.00 0.00 66.41 66.33 1jra h THR 43 Cb 0.15 0.56 -0.01 0.00 -1.74 0.00 0.00 68.15 67.10 1jra h THR 43 CO -0.01 0.36 0.20 0.15 0.37 0.00 0.00 175.52 176.59 1jra h PHE 44 N 1.03 0.38 -0.96 3.16 3.57 -0.85 -2.06 116.94 121.22 1jra h PHE 44 Ca 0.22 0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.76 1jra h PHE 44 Cb 0.36 -0.13 -0.06 0.00 2.79 0.00 0.00 35.95 38.91 1jra h PHE 44 CO 0.03 0.25 0.62 0.82 -2.23 0.00 0.00 178.31 177.80 1jra h ILE 45 N 0.40 1.16 -0.33 1.41 1.08 -1.16 0.37 117.51 120.43 1jra h ILE 45 Ca 0.11 -0.41 0.00 0.00 -0.39 0.00 0.00 64.86 64.17 1jra h ILE 45 Cb -0.03 -0.15 -0.02 0.00 -3.07 0.00 0.00 36.82 33.55 1jra h ILE 45 CO -0.02 0.22 0.21 1.23 -0.69 0.00 0.00 178.15 179.09 1jra h GLY 46 N 1.20 0.46 1.73 5.37 0.00 -1.15 -1.74 103.07 108.94 1jra h GLY 46 Ca 0.38 -0.18 -0.16 0.00 0.00 0.00 0.00 47.33 47.37 1jra h GLY 46 CO -0.13 0.18 -0.65 1.41 0.00 0.00 0.00 176.54 177.34 1jra h LEU 47 N 0.43 0.32 -0.59 3.11 3.38 -0.91 -1.83 115.31 119.23 1jra h LEU 47 Ca 0.12 -0.20 0.03 0.00 0.09 0.00 0.00 57.88 57.92 1jra h LEU 47 Cb -0.03 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 40.59 1jra h LEU 47 CO -0.02 0.89 0.35 0.22 0.09 0.00 0.00 178.44 179.96 1jra h TYR 48 N 0.20 0.65 0.06 1.13 3.20 0.01 0.10 116.97 122.32 1jra h TYR 48 Ca -0.01 0.02 -0.00 0.00 3.14 0.00 0.00 58.73 61.87 1jra h TYR 48 Cb 1.19 -0.21 0.00 0.00 1.54 0.00 0.00 36.73 39.25 1jra h TYR 48 CO 0.03 0.36 -0.03 0.00 -1.64 0.00 0.00 178.16 176.88 1jra h ALA 49 N 1.27 -0.08 -0.52 1.82 0.00 -1.21 -2.38 119.26 118.16 1jra h ALA 49 Ca 0.24 -0.19 0.01 0.00 0.00 0.00 0.00 54.91 54.97 1jra h ALA 49 Cb 0.05 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 1jra h ALA 49 CO -0.12 -0.35 0.34 0.93 0.00 0.00 0.00 179.25 180.06 1jra h GLU 50 N -0.47 0.65 -0.41 0.00 5.08 -1.08 -2.84 114.58 115.52 1jra h GLU 50 Ca -0.01 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.31 1jra h GLU 50 Cb 0.41 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.52 1jra h GLU 50 CO 0.01 0.43 0.00 1.28 -1.00 0.00 0.00 179.01 179.73 1jra n LEU 51 N -4.46 3.52 -4.69 1.33 4.77 0.33 -4.99 117.00 112.82 1jra n LEU 51 Ca 0.05 -1.53 -0.44 0.00 -0.03 0.00 0.00 56.01 54.05 1jra n LEU 51 Cb 0.08 -0.27 -0.03 0.00 -2.33 0.00 0.00 43.42 40.87 1jra n LEU 51 CO 0.35 0.76 1.16 0.00 -1.33 0.00 0.00 177.39 178.34 1jra n TYR 52 N 1.52 2.40 -0.24 -1.77 9.36 -0.90 -4.82 117.16 122.70 1jra n TYR 52 Ca 0.20 0.30 -0.04 0.00 3.32 0.00 0.00 57.90 61.67 1jra n TYR 52 Cb 0.61 -2.54 -0.03 0.00 -0.63 0.00 0.00 39.34 36.75 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 2.76 0.54 -3.18 2.98 -0.02 -1.26 -4.58 135.00 132.24 1jra n PRO 53 Ca 0.13 -0.36 0.04 0.00 -2.02 0.00 0.00 63.50 61.30 1jra n PRO 53 Cb 0.32 -1.73 -0.03 0.00 -0.02 0.00 0.00 33.50 32.04 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 7.33 -1.18 1.40 0.00 0.00 -2.00 0.14 103.07 108.76 1jra h GLY 55 Ca -0.13 0.69 -0.02 0.00 0.00 0.00 0.00 47.33 47.87 1jra h GLY 55 CO -0.02 -0.27 0.26 1.05 0.00 0.00 0.00 176.54 177.57 1jra h GLU 56 N -0.46 0.78 0.04 4.80 4.11 -1.98 -0.59 114.58 121.27 1jra h GLU 56 Ca 0.03 -0.10 -0.00 0.00 0.07 0.00 0.00 59.36 59.36 1jra h GLU 56 Cb 0.55 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 29.65 1jra h GLU 56 CO -0.37 0.61 -0.02 0.00 0.07 0.00 0.00 179.01 179.30 1jra h SER 58 N -0.33 -0.19 -0.35 0.00 0.87 -0.50 0.86 113.55 113.91 1jra h SER 58 Ca -0.01 0.03 0.08 0.00 -1.23 0.00 0.00 61.79 60.66 1jra h SER 58 Cb 0.30 0.08 -0.08 0.00 -0.44 0.00 0.00 62.40 62.27 1jra h SER 58 CO 0.01 -0.10 -0.17 0.22 -0.53 0.00 0.00 176.83 176.26 1jra h TYR 59 N -0.12 -0.41 -0.27 2.24 3.20 -1.10 0.15 116.97 120.66 1jra h TYR 59 Ca 0.03 0.04 -0.14 0.00 3.14 0.00 0.00 58.73 61.79 1jra h TYR 59 Cb 0.15 0.24 -0.01 0.00 1.54 0.00 0.00 36.73 38.65 1jra h TYR 59 CO -0.13 -0.24 -0.42 1.25 -1.64 0.00 0.00 178.16 176.97 1jra h HIS 60 N -0.11 0.78 -0.40 -3.82 2.76 -1.21 -2.90 115.15 110.26 1jra h HIS 60 Ca 0.18 -0.23 -0.12 0.00 -2.20 0.00 0.00 60.37 57.99 1jra h HIS 60 Cb 0.38 -0.16 -0.01 0.00 1.55 0.00 0.00 27.41 29.16 1jra h HIS 60 CO -0.39 0.96 -0.23 0.35 -1.30 0.00 0.00 177.93 177.32 1jra h PHE 61 N 0.53 0.92 -0.62 5.26 3.57 -0.34 -1.33 116.94 124.94 1jra h PHE 61 Ca 0.04 -0.21 0.03 0.00 3.53 0.00 0.00 57.97 61.36 1jra h PHE 61 Cb 0.95 -0.22 -0.04 0.00 2.79 0.00 0.00 35.95 39.43 1jra h PHE 61 CO 0.04 0.96 0.37 0.28 -2.23 0.00 0.00 178.31 177.73 1jra h VAL 62 N 0.70 1.06 -0.73 1.41 2.07 -0.91 -0.64 116.25 119.20 1jra h VAL 62 Ca 0.09 -0.25 -0.05 0.00 0.82 0.00 0.00 66.70 67.32 1jra h VAL 62 Cb 0.75 0.27 -0.03 0.00 -1.52 0.00 0.00 31.29 30.76 1jra h VAL 62 CO 0.06 0.13 0.27 0.11 0.02 0.00 0.00 177.57 178.16 1jra h LYS 63 N 0.73 1.10 -0.32 1.57 1.79 -1.28 -2.61 116.57 117.55 1jra h LYS 63 Ca 0.25 -0.21 -0.00 0.00 -2.18 0.00 0.00 60.65 58.51 1jra h LYS 63 Cb 0.04 -0.18 -0.02 0.00 -1.58 0.00 0.00 32.23 30.50 1jra h LYS 63 CO -0.11 0.91 0.18 -0.07 -1.08 0.00 0.00 179.45 179.28 1jra h LEU 64 N 1.07 0.39 -0.79 2.94 3.38 -0.07 -1.86 115.31 120.38 1jra h LEU 64 Ca 0.24 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.14 1jra h LEU 64 Cb 0.24 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 40.89 1jra h LEU 64 CO -0.02 0.35 0.00 0.16 0.09 0.00 0.00 178.44 179.02 1jra h ILE 65 N 0.40 0.00 0.04 1.22 3.07 -1.07 0.24 117.51 121.42 1jra h ILE 65 Ca 0.11 -0.45 -0.24 0.00 1.55 0.00 0.00 64.86 65.83 1jra h ILE 65 Cb 0.04 1.35 -0.02 0.00 -0.27 0.00 0.00 36.82 37.92 1jra h ILE 65 CO -0.02 0.00 -1.16 -0.33 -1.05 0.00 0.00 178.15 175.59 1jra h GLU 66 N 0.00 0.09 0.07 0.16 5.08 -1.08 -2.19 114.58 116.71 1jra h GLU 66 Ca 0.00 -0.16 -0.27 0.00 -1.00 0.00 0.00 59.36 57.93 1jra h GLU 66 Cb 0.54 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.84 1jra h GLU 66 CO 0.00 1.03 -1.32 -0.22 -1.00 0.00 0.00 179.01 177.50 1jra h LYS 67 N 0.03 0.15 -2.65 2.33 3.64 -0.94 -3.39 116.57 115.73 1jra h LYS 67 Ca -0.08 -0.25 -0.60 0.00 -1.27 0.00 0.00 60.65 58.45 1jra h LYS 67 Cb 1.86 0.09 -0.40 0.00 -0.41 0.00 0.00 32.23 33.38 1jra h LYS 67 CO 0.15 1.03 -0.80 0.66 -2.27 0.00 0.00 179.45 178.22 1jra n TYR 68 N -3.39 1.06 -1.63 1.91 4.02 0.82 -5.10 117.16 114.85 1jra n TYR 68 Ca -0.09 -3.78 -0.38 0.00 -0.01 0.00 0.00 57.90 53.64 1jra n TYR 68 Cb 1.01 -0.17 0.06 0.00 -0.02 0.00 0.00 39.34 40.21 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 2.32 0.92 -2.00 -0.72 -0.04 -0.83 -4.45 135.00 130.21 1jra n PRO 69 Ca 0.25 0.36 -0.41 0.00 -0.04 0.00 0.00 63.50 63.66 1jra n PRO 69 Cb 0.42 -2.22 -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 0.54 -0.04 0.00 0.00 175.50 176.00 1jra s VAL 70 N -1.50 2.60 -0.36 0.52 0.11 -1.26 -4.96 120.40 115.55 1jra s VAL 70 Ca 0.77 0.52 -0.21 0.00 -2.93 0.00 0.00 61.98 60.14 1jra s VAL 70 Cb -0.41 -3.33 0.00 0.00 -1.53 0.00 0.00 36.38 31.11 1jra s VAL 70 CO 0.46 0.09 0.65 -1.10 -3.33 0.00 0.00 175.10 171.87 1jra s GLN 71 N -0.67 3.68 0.00 1.54 -1.52 -1.26 -4.94 119.66 116.49 1jra s GLN 71 Ca 0.58 0.07 0.13 0.00 -1.95 0.00 0.00 55.36 54.19 1jra s GLN 71 Cb -0.42 -3.81 0.33 0.00 -0.22 0.00 0.00 33.01 28.89 1jra s GLN 71 CO 0.46 -0.75 1.25 0.25 -0.25 0.00 0.00 175.29 176.24 1jra n THR 72 N 5.61 0.82 0.24 -0.19 -2.24 -1.26 -2.67 114.28 114.59 1jra n THR 72 Ca -0.01 -0.91 0.07 0.00 -2.27 0.00 0.00 64.05 60.93 1jra n THR 72 Cb 0.48 0.64 0.59 0.00 -2.10 0.00 0.00 70.33 69.95 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 2.52 0.00 -5.23 3.42 4.64 -1.96 -3.44 113.55 113.50 1jra h SER 73 Ca 0.00 0.00 0.13 0.00 -0.47 0.00 0.00 61.79 61.45 1jra h SER 73 Cb 0.75 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.78 1jra h SER 73 CO 0.00 0.10 0.42 -0.94 -0.87 0.00 0.00 176.83 175.53 1jra s SER 74 N -6.93 -0.16 0.11 4.97 1.04 -1.26 -4.41 113.70 107.06 1jra s SER 74 Ca -0.04 -0.55 -0.25 0.00 0.48 0.00 0.00 55.95 55.58 1jra s SER 74 Cb 0.16 0.58 -0.08 0.00 0.10 0.00 0.00 66.02 66.78 1jra s SER 74 CO 0.67 -1.09 1.67 -0.09 0.98 0.00 0.00 173.24 175.38 1jra h ARG 75 N 2.00 -0.31 -0.50 4.02 2.43 -1.65 -0.32 114.38 120.05 1jra h ARG 75 Ca -0.24 0.02 0.07 0.00 -0.81 0.00 0.00 59.98 59.02 1jra h ARG 75 Cb 1.24 0.07 -0.06 0.00 -0.42 0.00 0.00 29.97 30.80 1jra h ARG 75 CO 0.27 -0.20 0.16 1.15 -1.51 0.00 0.00 179.97 179.84 1jra h THR 76 N -0.32 0.81 -0.41 0.20 2.02 -1.89 0.24 112.91 113.55 1jra h THR 76 Ca 0.04 -0.11 -0.09 0.00 0.77 0.00 0.00 66.41 67.02 1jra h THR 76 Cb 0.36 0.45 -0.01 0.00 -1.74 0.00 0.00 68.15 67.20 1jra h THR 76 CO -0.13 0.06 -0.08 0.00 0.37 0.00 0.00 175.52 175.74 1jra h ALA 77 N 1.34 0.57 -0.49 6.16 0.00 -1.82 -1.07 119.26 123.95 1jra h ALA 77 Ca 0.24 -0.31 -0.03 0.00 0.00 0.00 0.00 54.91 54.81 1jra h ALA 77 Cb 0.27 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.89 1jra h ALA 77 CO -0.26 0.43 0.20 0.00 0.00 0.00 0.00 179.25 179.61 1jra h ALA 78 N 0.86 0.64 -0.60 0.00 0.00 -0.62 0.20 119.26 119.73 1jra h ALA 78 Ca 0.11 -0.15 -0.10 0.00 0.00 0.00 0.00 54.91 54.77 1jra h ALA 78 Cb 0.60 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 1jra h ALA 78 CO 0.04 0.24 -0.01 0.00 0.00 0.00 0.00 179.25 179.52 1jra h ALA 79 N 1.04 0.85 -0.25 0.00 0.00 -0.46 -0.91 119.26 119.53 1jra h ALA 79 Ca 0.16 -0.31 -0.14 0.00 0.00 0.00 0.00 54.91 54.61 1jra h ALA 79 Cb 0.19 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 1jra h ALA 79 CO -0.01 0.67 -0.44 0.52 0.00 0.00 0.00 179.25 179.99 1jra h MET 80 N 0.97 0.62 -0.53 0.00 2.86 -1.01 -2.05 114.93 115.78 1jra h MET 80 Ca 0.17 -0.33 0.00 0.00 -2.06 0.00 0.00 59.70 57.48 1jra h MET 80 Cb 0.57 0.02 -0.03 0.00 0.06 0.00 0.00 31.60 32.22 1jra h MET 80 CO 0.03 0.94 0.33 2.35 1.06 0.00 0.00 176.91 181.62 1jra h TRP 81 N 0.50 0.69 -0.74 -0.22 7.01 -0.70 -0.24 115.95 122.26 1jra h TRP 81 Ca 0.04 0.00 -0.00 0.00 2.11 0.00 0.00 58.89 61.04 1jra h TRP 81 Cb 0.96 -0.23 -0.04 0.00 -2.10 0.00 0.00 29.16 27.76 1jra h TRP 81 CO 0.04 0.46 0.45 0.78 -2.79 0.00 0.00 178.44 177.38 1jra h GLY 82 N 0.71 1.06 1.33 2.65 0.00 -0.90 0.16 103.07 108.09 1jra h GLY 82 Ca 0.19 -0.43 -0.20 0.00 0.00 0.00 0.00 47.33 46.89 1jra h GLY 82 CO -0.04 0.42 -0.73 0.00 0.00 0.00 0.00 176.54 176.20 1jra h HIS 84 N 0.46 0.60 -0.50 0.00 -0.00 -0.46 -1.93 115.15 113.32 1jra h HIS 84 Ca -0.04 -0.08 -0.08 0.00 -0.00 0.00 0.00 60.37 60.17 1jra h HIS 84 Cb 1.33 -0.16 -0.02 0.00 -0.00 0.00 0.00 27.41 28.56 1jra h HIS 84 CO 0.07 0.63 0.01 0.97 -0.00 0.00 0.00 177.93 179.61 1jra h ILE 85 N 0.40 1.26 -0.24 2.45 6.09 -0.72 -2.38 117.51 124.38 1jra h ILE 85 Ca 0.10 -1.07 -0.03 0.00 -1.37 0.00 0.00 64.86 62.49 1jra h ILE 85 Cb 0.36 0.96 -0.01 0.00 0.47 0.00 0.00 36.82 38.59 1jra h ILE 85 CO 0.01 0.38 -0.01 -0.74 -3.07 0.00 0.00 178.15 174.72 1jra h HIS 86 N 0.75 0.35 0.00 2.19 2.76 -1.29 -1.14 115.15 118.77 1jra h HIS 86 Ca 0.14 -0.02 -0.07 0.00 -2.20 0.00 0.00 60.37 58.22 1jra h HIS 86 Cb 0.51 -0.11 -0.01 0.00 1.55 0.00 0.00 27.41 29.35 1jra h HIS 86 CO 0.04 0.37 -0.34 -0.91 -1.30 0.00 0.00 177.93 175.79 1jra h ASN 87 N 0.34 0.00 -0.57 3.26 2.35 -0.90 -1.31 115.58 118.75 1jra h ASN 87 Ca 0.08 0.00 -0.09 0.00 -0.55 0.00 0.00 56.30 55.74 1jra h ASN 87 Cb 0.24 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.59 1jra h ASN 87 CO 0.01 0.34 0.00 0.11 -1.65 0.00 0.00 177.43 176.24 1jra h LYS 88 N 0.00 1.03 -0.32 0.81 1.79 -0.73 -0.89 116.57 118.26 1jra h LYS 88 Ca -0.00 -0.32 -0.16 0.00 -2.18 0.00 0.00 60.65 57.99 1jra h LYS 88 Cb 0.84 -0.10 -0.01 0.00 -1.58 0.00 0.00 32.23 31.38 1jra h LYS 88 CO 0.04 1.00 -0.43 0.28 -1.08 0.00 0.00 179.45 179.27 1jra h VAL 89 N 0.94 1.28 -0.22 0.50 2.07 -1.17 -1.58 116.25 118.07 1jra h VAL 89 Ca 0.17 -1.61 0.01 0.00 0.82 0.00 0.00 66.70 66.10 1jra h VAL 89 Cb 0.54 1.49 -0.02 0.00 -1.52 0.00 0.00 31.29 31.78 1jra h VAL 89 CO 0.03 0.53 0.10 0.78 0.02 0.00 0.00 177.57 179.03 1jra h ASN 90 N 0.65 0.15 -0.77 0.57 2.35 -0.83 -1.03 115.58 116.66 1jra h ASN 90 Ca 0.05 0.01 -0.02 0.00 -0.55 0.00 0.00 56.30 55.79 1jra h ASN 90 Cb 1.00 -0.02 -0.04 0.00 0.05 0.00 0.00 38.32 39.32 1jra h ASN 90 CO 0.10 0.12 0.41 -0.08 -1.65 0.00 0.00 177.43 176.32 1jra h GLU 91 N 0.22 1.09 0.00 0.81 4.81 -1.10 0.37 114.58 120.78 1jra h GLU 91 Ca 0.09 -0.14 -0.01 0.00 -0.13 0.00 0.00 59.36 59.17 1jra h GLU 91 Cb 0.03 -0.21 -0.00 0.00 0.63 0.00 0.00 28.75 29.20 1jra h GLU 91 CO -0.07 0.82 -0.06 -0.92 -0.73 0.00 0.00 179.01 178.05 1jra h TYR 92 N 1.08 0.00 -0.51 0.92 3.20 -0.86 -1.64 116.97 119.16 1jra h TYR 92 Ca 0.27 0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.14 1jra h TYR 92 Cb 0.06 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.33 1jra h TYR 92 CO 0.00 0.06 0.00 1.28 -1.64 0.00 0.00 178.16 177.87 1jra n LEU 93 N -4.26 3.48 -3.70 2.82 4.77 -0.43 -4.96 117.00 114.72 1jra n LEU 93 Ca -0.03 -1.81 -0.25 0.00 -0.03 0.00 0.00 56.01 53.89 1jra n LEU 93 Cb 0.15 -0.34 0.06 0.00 -2.33 0.00 0.00 43.42 40.96 1jra n LEU 93 CO 0.33 0.83 0.18 0.29 -1.33 0.00 0.00 177.39 177.69 1jra n LYS 94 N 1.29 -6.91 -4.04 3.23 4.01 0.06 -4.99 118.16 110.80 1jra n LYS 94 Ca 0.19 0.74 -0.25 0.00 -0.51 0.00 0.00 58.31 58.48 1jra n LYS 94 Cb 0.55 -5.72 -0.04 0.00 -0.51 0.00 0.00 35.03 29.31 1jra n LYS 94 CO 0.00 0.00 0.00 0.15 -1.11 0.00 0.00 177.40 176.44 1jra s LYS 95 N -6.33 3.09 0.70 1.97 1.02 0.11 -5.00 119.74 115.29 1jra s LYS 95 Ca 0.54 -0.81 -0.16 0.00 0.02 0.00 0.00 55.97 55.56 1jra s LYS 95 Cb -0.25 -2.74 -0.00 0.00 -0.52 0.00 0.00 37.83 34.31 1jra s LYS 95 CO 0.77 0.48 1.04 -3.47 -0.92 0.00 0.00 175.35 173.25 1jra n ASP 96 N -0.58 0.83 -4.67 2.83 -0.08 -1.26 -4.33 116.55 109.29 1jra n ASP 96 Ca -0.08 0.71 -0.40 0.00 -1.51 0.00 0.00 54.79 53.51 1jra n ASP 96 Cb 0.55 -1.44 -0.06 0.00 2.34 0.00 0.00 41.12 42.52 1jra n ASP 96 CO 0.00 0.00 0.00 -0.63 0.12 0.00 0.00 177.20 176.69 1jra s ILE 97 N -1.71 5.05 0.10 5.18 -1.09 -1.26 -4.86 121.20 122.61 1jra s ILE 97 Ca 0.75 1.14 -0.27 0.00 -2.23 0.00 0.00 60.65 60.05 1jra s ILE 97 Cb -0.36 -3.92 -0.06 0.00 -1.58 0.00 0.00 42.46 36.54 1jra s ILE 97 CO 0.48 0.15 0.84 -0.47 -1.23 0.00 0.00 174.94 174.71 1jra s TYR 98 N 1.66 3.81 -0.11 3.97 5.04 -1.26 -5.03 117.35 125.43 1jra s TYR 98 Ca 0.28 1.64 -0.27 0.00 -2.44 0.00 0.00 57.07 56.28 1jra s TYR 98 Cb -0.16 -2.89 -0.02 0.00 0.35 0.00 0.00 41.96 39.24 1jra s TYR 98 CO 0.11 0.32 0.89 0.34 -1.34 0.00 0.00 175.55 175.86 1jra s ASP 99 N -0.34 7.11 0.00 4.32 2.15 -1.26 -4.94 116.67 123.71 1jra s ASP 99 Ca 0.41 1.36 0.31 0.00 0.43 0.00 0.00 52.55 55.05 1jra s ASP 99 Cb -0.22 -2.50 1.60 0.00 -0.30 0.00 0.00 42.92 41.51 1jra s ASP 99 CO 0.26 -0.35 2.07 0.00 -0.17 0.00 0.00 175.17 176.99 1jra h ALA 101 N 3.88 -0.04 -1.12 0.00 0.00 -2.03 -1.87 119.26 118.08 1jra h ALA 101 Ca 0.00 0.23 -0.68 0.00 0.00 0.00 0.00 54.91 54.46 1jra h ALA 101 Cb 0.18 1.10 -0.33 0.00 0.00 0.00 0.00 17.79 18.74 1jra h ALA 101 CO 0.00 -0.72 0.33 0.25 0.00 0.00 0.00 179.25 179.11 1jra n THR 102 N -5.41 3.15 -0.24 0.00 -2.24 -1.26 -4.78 114.28 103.49 1jra n THR 102 Ca 0.08 -4.24 -0.07 0.00 -2.27 0.00 0.00 64.05 57.54 1jra n THR 102 Cb 0.36 -1.22 0.04 0.00 -2.10 0.00 0.00 70.33 67.41 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 2.02 1.25 -0.15 2.28 6.09 -1.63 0.49 117.51 127.85 1jra h ILE 103 Ca 0.48 -0.84 -0.12 0.00 -1.37 0.00 0.00 64.86 63.00 1jra h ILE 103 Cb 0.57 0.55 -0.01 0.00 0.47 0.00 0.00 36.82 38.40 1jra h ILE 103 CO 1.23 0.33 -0.44 -0.07 -3.07 0.00 0.00 178.15 176.12 1jra h LEU 104 N 0.95 0.40 -0.08 2.19 3.38 -1.86 -3.12 115.31 117.17 1jra h LEU 104 Ca 0.21 -0.18 -0.25 0.00 0.09 0.00 0.00 57.88 57.75 1jra h LEU 104 Cb 0.28 -0.11 0.01 0.00 0.09 0.00 0.00 40.66 40.94 1jra h LEU 104 CO -0.01 0.79 -0.97 -0.08 0.09 0.00 0.00 178.44 178.26 1jra h GLU 105 N 0.30 0.65 -0.01 1.13 4.81 -1.86 -3.16 114.58 116.44 1jra h GLU 105 Ca 0.02 -0.66 0.00 0.00 -0.13 0.00 0.00 59.36 58.59 1jra h GLU 105 Cb 0.91 0.18 -0.00 0.00 0.63 0.00 0.00 28.75 30.46 1jra h GLU 105 CO 0.08 1.26 0.02 -0.44 -0.73 0.00 0.00 179.01 179.20 1jra h ASP 106 N 0.38 0.00 -1.77 1.04 3.32 0.05 -3.15 116.42 116.29 1jra h ASP 106 Ca -0.10 0.00 -0.52 0.00 0.02 0.00 0.00 57.03 56.43 1jra h ASP 106 Cb 1.61 0.00 -0.41 0.00 0.22 0.00 0.00 39.33 40.75 1jra h ASP 106 CO 0.19 0.00 -0.91 -1.22 -1.72 0.00 0.00 179.24 175.58 1jra n TYR 107 N -3.48 2.38 -0.54 4.55 4.02 -1.21 -5.06 117.16 117.83 1jra n TYR 107 Ca -0.03 -3.49 0.00 0.00 -0.01 0.00 0.00 57.90 54.37 1jra n TYR 107 Cb 0.10 -0.35 0.00 0.00 -0.02 0.00 0.00 39.34 39.07 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 -0.14 0.00 -0.26 7.72 9.92 -1.19 -4.73 116.55 127.87 1jra n ASP 108 Ca 0.27 0.00 0.00 0.00 -0.53 0.00 0.00 54.79 54.53 1jra n ASP 108 Cb 0.61 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 41.09 1jra n ASP 108 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1jra n GLY 110 N 0.17 0.00 0.00 0.00 0.00 -1.26 -4.79 105.19 99.31 1jra n GLY 110 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1jra n GLY 110 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32