#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrq s ILE 3 N 0.00 2.98 0.17 0.52 -4.36 -1.26 -5.04 121.20 114.20 2wrq s ILE 3 Ca 0.00 0.37 0.09 0.00 -0.26 0.00 0.00 60.65 60.85 2wrq s ILE 3 Cb 0.00 -2.79 -0.04 0.00 1.25 0.00 0.00 42.46 40.88 2wrq s ILE 3 CO 0.00 -0.37 -0.14 0.42 0.24 0.00 0.00 174.94 175.10 2wrq s THR 4 N -2.62 2.99 0.00 8.37 -4.23 -1.26 -4.89 115.64 114.00 2wrq s THR 4 Ca 0.65 -1.68 -0.00 0.00 -1.18 0.00 0.00 61.69 59.48 2wrq s THR 4 Cb -0.20 -2.45 -0.02 0.00 1.34 0.00 0.00 72.50 71.17 2wrq s THR 4 CO 0.52 -0.06 0.69 0.29 -0.54 0.00 0.00 174.62 175.51 2wrq n LYS 5 N 0.25 0.29 0.04 3.99 4.01 -1.26 0.19 118.16 125.66 2wrq n LYS 5 Ca -0.12 -0.08 0.00 0.00 -0.51 0.00 0.00 58.31 57.60 2wrq n LYS 5 Cb 0.55 -1.47 0.00 0.00 -0.51 0.00 0.00 35.03 33.60 2wrq n LYS 5 CO 0.00 0.00 0.00 0.39 -1.11 0.00 0.00 177.40 176.68 2wrq n GLU 6 N 2.27 0.00 0.07 1.97 1.02 -1.26 -4.48 120.64 120.23 2wrq n GLU 6 Ca 0.03 0.00 -0.05 0.00 -0.02 0.00 0.00 57.16 57.12 2wrq n GLU 6 Cb 0.14 0.00 -0.09 0.00 -0.02 0.00 0.00 31.44 31.47 2wrq n GLU 6 CO 0.00 0.00 0.00 1.49 1.18 0.00 0.00 177.13 179.80 2wrq h GLU 7 N 0.00 0.00 0.37 3.49 4.81 -1.09 -1.59 114.58 120.57 2wrq h GLU 7 Ca 0.00 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.21 2wrq h GLU 7 Cb 0.00 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.38 2wrq h GLU 7 CO 0.00 0.84 -0.18 -0.22 -0.73 0.00 0.00 179.01 178.73 2wrq h LYS 8 N 0.00 -0.48 -0.55 1.92 3.64 0.18 -3.21 116.57 118.07 2wrq h LYS 8 Ca -0.03 0.03 0.06 0.00 -1.27 0.00 0.00 60.65 59.44 2wrq h LYS 8 Cb 1.70 0.11 -0.08 0.00 -0.41 0.00 0.00 32.23 33.54 2wrq h LYS 8 CO 0.11 -0.32 -0.50 1.96 -2.27 0.00 0.00 179.45 178.43 2wrq h GLN 9 N -1.10 -0.21 0.00 1.90 1.08 -1.69 -1.76 115.11 113.33 2wrq h GLN 9 Ca -0.05 0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.16 2wrq h GLN 9 Cb 0.38 0.05 0.00 0.00 -0.05 0.00 0.00 27.48 27.86 2wrq h GLN 9 CO 0.08 -0.14 0.00 1.17 -0.95 0.00 0.00 178.83 178.99 2wrq n LYS 10 N -5.01 0.00 -0.03 1.46 3.00 -0.60 0.94 118.16 117.92 2wrq n LYS 10 Ca -0.01 0.00 -0.11 0.00 -0.00 0.00 0.00 58.31 58.19 2wrq n LYS 10 Cb 0.27 0.00 -0.04 0.00 0.00 0.00 0.00 35.03 35.26 2wrq n LYS 10 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.40 177.68 2wrq h VAL 11 N 0.00 0.21 0.00 3.15 2.07 -1.32 -2.57 116.25 117.79 2wrq h VAL 11 Ca 0.00 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.52 2wrq h VAL 11 Cb 0.00 0.21 0.00 0.00 -1.52 0.00 0.00 31.29 29.98 2wrq h VAL 11 CO 0.00 0.00 0.00 -0.38 0.02 0.00 0.00 177.57 177.21 2wrq n ILE 12 N -5.42 0.00 -0.30 4.57 5.41 0.27 0.10 119.36 123.98 2wrq n ILE 12 Ca -0.03 1.50 0.08 0.00 1.00 0.00 0.00 62.75 65.30 2wrq n ILE 12 Cb 0.34 -2.03 0.17 0.00 -0.71 0.00 0.00 39.64 37.41 2wrq n ILE 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 2wrq n GLN 13 N -2.93 -0.07 0.01 0.38 6.02 -1.01 0.10 117.38 119.87 2wrq n GLN 13 Ca 0.00 1.28 -0.10 0.00 -0.01 0.00 0.00 57.00 58.18 2wrq n GLN 13 Cb 0.00 -1.96 -0.03 0.00 1.02 0.00 0.00 30.24 29.26 2wrq n GLN 13 CO 0.00 0.00 0.00 1.49 -1.01 0.00 0.00 177.06 177.54 2wrq h GLU 14 N 0.00 -0.18 -1.08 -1.09 4.57 0.07 -2.99 114.58 113.88 2wrq h GLU 14 Ca 0.44 0.01 -0.49 0.00 -1.18 0.00 0.00 59.36 58.15 2wrq h GLU 14 Cb 0.78 0.04 -0.25 0.00 -0.16 0.00 0.00 28.75 29.16 2wrq h GLU 14 CO -0.83 -0.12 0.62 1.19 -1.18 0.00 0.00 179.01 178.69 2wrq n PHE 15 N -5.28 2.59 -2.34 0.92 3.01 0.28 -4.95 117.46 111.69 2wrq n PHE 15 Ca -0.03 -2.08 -0.25 0.00 1.01 0.00 0.00 57.45 56.09 2wrq n PHE 15 Cb 0.20 -1.03 0.11 0.00 -0.01 0.00 0.00 39.48 38.75 2wrq n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2wrq s ALA 16 N -2.90 3.22 -0.10 4.37 0.00 -0.75 -3.40 121.76 122.19 2wrq s ALA 16 Ca 0.50 -1.39 0.01 0.00 0.00 0.00 0.00 51.96 51.08 2wrq s ALA 16 Cb 0.40 -2.34 0.01 0.00 0.00 0.00 0.00 23.12 21.20 2wrq s ALA 16 CO 0.05 -1.62 0.73 0.54 0.00 0.00 0.00 175.76 175.45 2wrq n ARG 17 N -3.06 0.69 0.00 0.00 5.12 -1.26 -4.98 116.66 113.17 2wrq n ARG 17 Ca 0.13 -0.96 0.00 0.00 -1.93 0.00 0.00 57.85 55.09 2wrq n ARG 17 Cb 0.60 -1.02 0.00 0.00 -1.16 0.00 0.00 32.46 30.88 2wrq n ARG 17 CO 0.00 0.00 0.00 1.97 -1.93 0.00 0.00 177.63 177.67 2wrq n PHE 18 N -0.14 0.00 -1.53 -1.55 1.16 -1.26 -5.11 117.46 109.04 2wrq n PHE 18 Ca 0.01 0.00 -0.51 0.00 -1.87 0.00 0.00 57.45 55.08 2wrq n PHE 18 Cb 0.12 0.00 -0.05 0.00 -1.61 0.00 0.00 39.48 37.94 2wrq n PHE 18 CO 0.00 0.00 0.00 -2.30 -1.87 0.00 0.00 176.76 172.59 2wrq n PRO 19 N 0.00 0.69 0.00 3.97 -0.02 -1.26 -2.97 135.00 135.41 2wrq n PRO 19 Ca 0.00 0.25 0.00 0.00 -2.02 0.00 0.00 63.50 61.73 2wrq n PRO 19 Cb 0.00 -1.67 0.00 0.00 -0.02 0.00 0.00 33.50 31.81 2wrq n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2wrq n GLY 20 N 1.91 1.91 3.52 -1.23 0.00 -1.26 -5.11 105.19 104.92 2wrq n GLY 20 Ca 0.17 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.85 2wrq n GLY 20 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2wrq s ASP 21 N -2.00 4.55 0.00 1.61 3.68 -1.16 -4.95 116.67 118.39 2wrq s ASP 21 Ca 0.00 -0.11 0.00 0.00 2.13 0.00 0.00 52.55 54.57 2wrq s ASP 21 Cb 0.00 -1.37 0.00 0.00 -1.45 0.00 0.00 42.92 40.10 2wrq s ASP 21 CO 0.00 0.28 0.00 0.35 0.13 0.00 0.00 175.17 175.93 2wrq n THR 22 N 2.76 0.00 -3.77 1.71 -2.24 -1.26 -4.94 114.28 106.54 2wrq n THR 22 Ca -0.18 -0.08 0.00 0.00 -2.27 0.00 0.00 64.05 61.52 2wrq n THR 22 Cb 0.53 0.63 0.00 0.00 -2.10 0.00 0.00 70.33 69.39 2wrq n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2wrq n GLY 23 N 0.46 4.79 0.07 3.38 0.00 -1.26 -4.85 105.19 107.78 2wrq n GLY 23 Ca 0.00 -1.98 0.00 0.00 0.00 0.00 0.00 46.02 44.04 2wrq n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2wrq n SER 24 N -1.28 -0.81 -0.07 1.61 2.88 -1.26 -4.62 113.62 110.07 2wrq n SER 24 Ca 0.00 0.00 -0.01 0.00 -1.33 0.00 0.00 58.87 57.53 2wrq n SER 24 Cb 0.00 0.12 -0.01 0.00 -0.75 0.00 0.00 64.21 63.57 2wrq n SER 24 CO 0.00 0.00 0.00 0.35 -1.23 0.00 0.00 175.04 174.16 2wrq n THR 25 N 1.65 -0.11 -0.02 2.46 -2.24 -1.26 -1.00 114.28 113.76 2wrq n THR 25 Ca 0.00 0.43 -0.00 0.00 -2.27 0.00 0.00 64.05 62.21 2wrq n THR 25 Cb 0.00 -0.55 -0.00 0.00 -2.10 0.00 0.00 70.33 67.68 2wrq n THR 25 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2wrq n GLU 26 N -4.24 -0.02 0.00 -0.78 -0.58 -1.26 -2.66 120.64 111.10 2wrq n GLU 26 Ca 0.01 0.87 0.00 0.00 -0.42 0.00 0.00 57.16 57.62 2wrq n GLU 26 Cb 0.06 -1.31 0.00 0.00 -0.57 0.00 0.00 31.44 29.62 2wrq n GLU 26 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 2wrq n VAL 27 N -2.95 0.00 -0.01 2.62 0.31 -0.17 -3.45 118.33 114.68 2wrq n VAL 27 Ca 0.00 1.03 -0.00 0.00 -0.01 0.00 0.00 64.34 65.36 2wrq n VAL 27 Cb 0.01 -1.93 0.00 0.00 -0.91 0.00 0.00 33.84 31.01 2wrq n VAL 27 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2wrq n GLN 28 N -0.68 -0.01 0.00 5.55 6.02 -1.20 0.04 117.38 127.11 2wrq n GLN 28 Ca 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 57.00 57.05 2wrq n GLN 28 Cb 0.00 -0.09 0.00 0.00 1.02 0.00 0.00 30.24 31.17 2wrq n GLN 28 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 2wrq n VAL 29 N -4.06 0.00 -0.28 5.09 0.31 -1.09 0.31 118.33 118.62 2wrq n VAL 29 Ca 0.00 1.32 0.30 0.00 -0.01 0.00 0.00 64.34 65.95 2wrq n VAL 29 Cb 0.01 -2.07 0.67 0.00 -0.91 0.00 0.00 33.84 31.54 2wrq n VAL 29 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2wrq h ALA 30 N -1.68 2.79 -0.26 3.52 0.00 -0.41 0.53 119.26 123.75 2wrq h ALA 30 Ca 0.00 -0.01 -0.10 0.00 0.00 0.00 0.00 54.91 54.80 2wrq h ALA 30 Cb 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 2wrq h ALA 30 CO 0.00 -1.12 -0.25 1.25 0.00 0.00 0.00 179.25 179.13 2wrq h LEU 31 N 0.12 0.50 0.11 0.00 5.85 0.27 -2.52 115.31 119.64 2wrq h LEU 31 Ca 0.53 -0.17 -0.22 0.00 0.84 0.00 0.00 57.88 58.86 2wrq h LEU 31 Cb 1.89 -0.14 0.00 0.00 0.37 0.00 0.00 40.66 42.78 2wrq h LEU 31 CO -0.09 0.75 -1.09 -0.07 -0.34 0.00 0.00 178.44 177.60 2wrq h LEU 32 N 0.44 0.36 -1.13 2.25 3.38 0.45 -3.33 115.31 117.73 2wrq h LEU 32 Ca 0.07 -0.87 0.19 0.00 0.09 0.00 0.00 57.88 57.35 2wrq h LEU 32 Cb 0.67 -0.12 -0.09 0.00 0.09 0.00 0.00 40.66 41.21 2wrq h LEU 32 CO 0.05 1.49 0.61 0.74 0.09 0.00 0.00 178.44 181.42 2wrq h THR 33 N -0.43 0.72 -0.55 0.22 2.02 -0.32 0.28 112.91 114.85 2wrq h THR 33 Ca -0.23 -0.24 -0.05 0.00 0.77 0.00 0.00 66.41 66.66 2wrq h THR 33 Cb 1.63 -0.04 -0.02 0.00 -1.74 0.00 0.00 68.15 67.98 2wrq h THR 33 CO 0.07 0.13 0.14 0.25 0.37 0.00 0.00 175.52 176.48 2wrq h LEU 34 N 0.70 0.83 -0.58 2.58 5.85 -1.60 -0.88 115.31 122.21 2wrq h LEU 34 Ca 0.55 -0.23 -0.01 0.00 0.84 0.00 0.00 57.88 59.03 2wrq h LEU 34 Cb 0.93 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.71 2wrq h LEU 34 CO -0.32 0.84 0.33 0.03 -0.34 0.00 0.00 178.44 178.99 2wrq h ARG 35 N 0.78 0.81 0.85 1.25 3.08 -0.68 -0.91 114.38 119.55 2wrq h ARG 35 Ca 0.17 -0.09 -0.04 0.00 0.07 0.00 0.00 59.98 60.10 2wrq h ARG 35 Cb 0.33 -0.16 0.01 0.00 0.08 0.00 0.00 29.97 30.23 2wrq h ARG 35 CO 0.00 0.60 -0.41 0.82 -1.07 0.00 0.00 179.97 179.92 2wrq h ILE 36 N 0.79 0.00 -1.06 2.04 2.04 -0.63 -0.51 117.51 120.17 2wrq h ILE 36 Ca 0.21 -0.03 0.30 0.00 1.00 0.00 0.00 64.86 66.34 2wrq h ILE 36 Cb 0.02 0.00 -0.12 0.00 -0.74 0.00 0.00 36.82 35.98 2wrq h ILE 36 CO -0.04 0.00 0.65 0.78 0.00 0.00 0.00 178.15 179.54 2wrq h ASN 37 N -1.17 0.50 0.39 1.72 -0.26 -1.13 2.08 115.58 117.71 2wrq h ASN 37 Ca -0.12 0.14 -0.02 0.00 -0.56 0.00 0.00 56.30 55.75 2wrq h ASN 37 Cb 0.87 0.07 -0.00 0.00 -1.06 0.00 0.00 38.32 38.20 2wrq h ASN 37 CO 0.19 -0.02 -0.25 0.03 -1.06 0.00 0.00 177.43 176.33 2wrq h ARG 38 N 0.37 -0.57 -0.44 0.81 2.47 -0.70 -2.51 114.38 113.81 2wrq h ARG 38 Ca 0.68 0.04 0.09 0.00 -1.26 0.00 0.00 59.98 59.53 2wrq h ARG 38 Cb 1.65 0.13 -0.08 0.00 -1.65 0.00 0.00 29.97 30.02 2wrq h ARG 38 CO -0.46 -0.38 -0.09 1.25 0.56 0.00 0.00 179.97 180.85 2wrq h LEU 39 N -0.60 -0.37 -0.95 3.04 6.46 0.16 0.54 115.31 123.60 2wrq h LEU 39 Ca -0.05 0.13 0.00 0.00 -0.12 0.00 0.00 57.88 57.83 2wrq h LEU 39 Cb 0.48 0.26 0.00 0.00 -0.73 0.00 0.00 40.66 40.67 2wrq h LEU 39 CO 0.05 -0.13 0.40 -1.28 -0.62 0.00 0.00 178.44 176.86 2wrq h SER 40 N 0.02 0.00 0.00 1.25 0.87 0.32 1.73 113.55 117.74 2wrq h SER 40 Ca 0.21 0.00 -0.35 0.00 -1.23 0.00 0.00 61.79 60.42 2wrq h SER 40 Cb 0.32 0.00 -0.07 0.00 -0.44 0.00 0.00 62.40 62.21 2wrq h SER 40 CO -0.44 0.00 -2.33 1.21 -0.53 0.00 0.00 176.83 174.74 2wrq n GLU 41 N -2.22 0.83 -0.08 2.24 4.07 0.11 -3.96 120.64 121.63 2wrq n GLU 41 Ca -0.01 0.01 -0.12 0.00 -0.06 0.00 0.00 57.16 56.98 2wrq n GLU 41 Cb 0.43 -1.49 -0.05 0.00 -0.06 0.00 0.00 31.44 30.26 2wrq n GLU 41 CO 0.00 0.00 0.00 1.25 -0.06 0.00 0.00 177.13 178.32 2wrq h HIS 42 N 0.00 0.49 -0.32 4.31 2.76 0.32 -2.85 115.15 119.85 2wrq h HIS 42 Ca -0.53 -0.11 -0.02 0.00 -2.20 0.00 0.00 60.37 57.52 2wrq h HIS 42 Cb 2.14 -0.12 -0.02 0.00 1.55 0.00 0.00 27.41 30.96 2wrq h HIS 42 CO 0.00 0.67 0.12 -0.07 -1.30 0.00 0.00 177.93 177.36 2wrq h LEU 43 N 0.17 0.41 -1.73 0.26 3.38 -0.69 -2.40 115.31 114.71 2wrq h LEU 43 Ca 0.06 -0.04 0.10 0.00 0.09 0.00 0.00 57.88 58.09 2wrq h LEU 43 Cb 0.51 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.13 2wrq h LEU 43 CO 0.02 0.38 0.36 0.50 0.09 0.00 0.00 178.44 179.80 2wrq h LYS 44 N 0.46 0.30 0.00 1.13 3.64 -1.63 -1.54 116.57 118.92 2wrq h LYS 44 Ca 0.11 -0.02 -0.13 0.00 -1.27 0.00 0.00 60.65 59.34 2wrq h LYS 44 Cb 0.10 -0.07 -0.02 0.00 -0.41 0.00 0.00 32.23 31.84 2wrq h LYS 44 CO -0.01 0.20 -0.94 0.28 -2.27 0.00 0.00 179.45 176.70 2wrq n VAL 45 N -4.46 1.48 -2.97 2.00 0.31 -0.99 -4.45 118.33 109.25 2wrq n VAL 45 Ca 0.09 0.08 -0.44 0.00 -0.01 0.00 0.00 64.34 64.06 2wrq n VAL 45 Cb 0.39 -2.20 0.00 0.00 -0.91 0.00 0.00 33.84 31.12 2wrq n VAL 45 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 2wrq n HIS 46 N -4.51 3.82 -0.04 3.52 8.25 -0.94 -4.79 115.22 120.53 2wrq n HIS 46 Ca -0.21 -3.17 -0.05 0.00 -0.26 0.00 0.00 57.72 54.03 2wrq n HIS 46 Cb 0.50 -1.70 0.16 0.00 1.12 0.00 0.00 29.99 30.06 2wrq n HIS 46 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 2wrq h LYS 47 N 6.18 0.63 0.00 -0.41 1.57 -1.50 -2.65 116.57 120.39 2wrq h LYS 47 Ca 0.25 -0.23 0.00 0.00 -1.87 0.00 0.00 60.65 58.81 2wrq h LYS 47 Cb 0.74 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 33.01 2wrq h LYS 47 CO 1.28 0.79 0.00 1.63 -0.57 0.00 0.00 179.45 182.58 2wrq n LYS 48 N -4.14 0.69 -2.69 3.15 4.76 -1.26 -4.50 118.16 114.17 2wrq n LYS 48 Ca 0.00 0.01 -0.42 0.00 -2.87 0.00 0.00 58.31 55.03 2wrq n LYS 48 Cb 0.39 -1.50 -0.03 0.00 -1.84 0.00 0.00 35.03 32.06 2wrq n LYS 48 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 2wrq s ASP 49 N -2.04 6.53 -0.03 4.39 2.15 -1.00 -4.88 116.67 121.79 2wrq s ASP 49 Ca 0.33 -1.62 -0.18 0.00 0.43 0.00 0.00 52.55 51.52 2wrq s ASP 49 Cb 0.16 -2.51 -0.11 0.00 -0.30 0.00 0.00 42.92 40.16 2wrq s ASP 49 CO 0.27 -1.37 0.77 0.45 -0.17 0.00 0.00 175.17 175.13 2wrq h HIS 50 N 9.48 -0.51 -0.94 -5.34 3.86 -1.87 -3.37 115.15 116.45 2wrq h HIS 50 Ca 0.16 -0.01 0.28 0.00 -1.16 0.00 0.00 60.37 59.65 2wrq h HIS 50 Cb 1.02 0.17 -0.16 0.00 1.06 0.00 0.00 27.41 29.49 2wrq h HIS 50 CO 1.23 -0.26 0.24 0.45 0.86 0.00 0.00 177.93 180.46 2wrq h HIS 51 N -1.10 0.34 -0.81 2.45 3.86 -1.98 0.41 115.15 118.32 2wrq h HIS 51 Ca -0.06 0.05 0.11 0.00 -1.16 0.00 0.00 60.37 59.32 2wrq h HIS 51 Cb 0.49 0.00 -0.08 0.00 1.06 0.00 0.00 27.41 28.88 2wrq h HIS 51 CO 0.01 -0.33 0.44 0.77 0.86 0.00 0.00 177.93 179.69 2wrq h SER 52 N 0.11 0.60 0.00 2.45 0.02 -2.00 -2.74 113.55 111.99 2wrq h SER 52 Ca 0.63 0.06 0.00 0.00 -0.84 0.00 0.00 61.79 61.64 2wrq h SER 52 Cb 1.39 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 63.88 2wrq h SER 52 CO -0.76 0.32 0.00 1.57 -1.14 0.00 0.00 176.83 176.82 2wrq n HIS 53 N -4.80 0.00 -0.17 3.45 -0.00 0.14 -0.65 115.22 113.20 2wrq n HIS 53 Ca 0.14 0.00 0.13 0.00 0.46 0.00 0.00 57.72 58.45 2wrq n HIS 53 Cb 0.32 -0.46 0.25 0.00 -0.12 0.00 0.00 29.99 29.97 2wrq n HIS 53 CO 0.00 0.00 0.00 -2.13 0.46 0.00 0.00 176.34 174.67 2wrq n ARG 54 N -2.90 -0.03 0.16 1.57 0.00 -1.03 0.32 116.66 114.73 2wrq n ARG 54 Ca 0.00 0.73 -0.14 0.00 -0.00 0.00 0.00 57.85 58.44 2wrq n ARG 54 Cb 0.00 -1.25 -0.08 0.00 0.00 0.00 0.00 32.46 31.13 2wrq n ARG 54 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.63 178.41 2wrq h GLY 55 N 0.00 -0.38 -0.72 5.14 0.00 -0.96 -3.04 103.07 103.11 2wrq h GLY 55 Ca 0.39 0.14 0.08 0.00 0.00 0.00 0.00 47.33 47.94 2wrq h GLY 55 CO -0.43 -0.14 -0.53 -2.00 0.00 0.00 0.00 176.54 173.44 2wrq h LEU 56 N -0.54 -1.88 -0.68 3.11 5.85 0.52 0.09 115.31 121.78 2wrq h LEU 56 Ca -0.04 0.29 0.14 0.00 0.84 0.00 0.00 57.88 59.11 2wrq h LEU 56 Cb 0.40 0.83 -0.13 0.00 0.37 0.00 0.00 40.66 42.12 2wrq h LEU 56 CO 0.06 -0.31 -0.15 -0.07 -0.34 0.00 0.00 178.44 177.63 2wrq h LEU 57 N -0.17 -0.60 -0.69 2.25 3.38 -1.46 1.59 115.31 119.62 2wrq h LEU 57 Ca 0.15 0.20 0.02 0.00 0.09 0.00 0.00 57.88 58.35 2wrq h LEU 57 Cb 0.52 0.41 -0.04 0.00 0.09 0.00 0.00 40.66 41.63 2wrq h LEU 57 CO -0.79 -0.22 0.44 0.24 0.09 0.00 0.00 178.44 178.21 2wrq h MET 58 N 0.01 0.85 0.86 1.13 2.86 -0.94 0.68 114.93 120.39 2wrq h MET 58 Ca 0.33 -0.05 -0.04 0.00 -2.06 0.00 0.00 59.70 57.88 2wrq h MET 58 Cb 0.52 -0.19 0.01 0.00 0.06 0.00 0.00 31.60 31.99 2wrq h MET 58 CO -0.69 0.56 -0.41 0.52 1.06 0.00 0.00 176.91 177.95 2wrq h MET 59 N 0.88 -1.11 0.00 1.72 2.86 0.12 0.57 114.93 119.96 2wrq h MET 59 Ca 0.27 0.08 0.00 0.00 -2.06 0.00 0.00 59.70 57.99 2wrq h MET 59 Cb -0.02 0.25 0.00 0.00 0.06 0.00 0.00 31.60 31.89 2wrq h MET 59 CO -0.09 -0.74 0.00 0.28 1.06 0.00 0.00 176.91 177.42 2wrq n VAL 60 N -5.55 0.00 -0.28 -2.22 0.31 0.51 -0.16 118.33 110.93 2wrq n VAL 60 Ca -0.15 1.28 0.10 0.00 -0.01 0.00 0.00 64.34 65.57 2wrq n VAL 60 Cb 0.46 -1.76 0.25 0.00 -0.91 0.00 0.00 33.84 31.88 2wrq n VAL 60 CO 0.00 0.00 0.00 1.23 -1.32 0.00 0.00 176.83 176.74 2wrq h GLY 61 N 0.00 1.26 -0.53 2.92 0.00 -0.93 -0.16 103.07 105.63 2wrq h GLY 61 Ca 0.00 -0.05 0.13 0.00 0.00 0.00 0.00 47.33 47.41 2wrq h GLY 61 CO 0.00 -0.30 -0.27 -1.61 0.00 0.00 0.00 176.54 174.36 2wrq h GLN 62 N 0.26 -0.07 -0.36 4.80 5.75 0.18 0.31 115.11 125.98 2wrq h GLN 62 Ca 0.51 0.00 0.08 0.00 -0.15 0.00 0.00 58.65 59.09 2wrq h GLN 62 Cb 0.96 0.01 -0.08 0.00 1.07 0.00 0.00 27.48 29.45 2wrq h GLN 62 CO -0.59 -0.04 -0.17 -0.09 -2.65 0.00 0.00 178.83 175.28 2wrq h ARG 63 N -0.07 -0.10 -0.00 1.69 2.43 -0.19 -1.31 114.38 116.83 2wrq h ARG 63 Ca 0.31 0.01 0.01 0.00 -0.81 0.00 0.00 59.98 59.49 2wrq h ARG 63 Cb 0.56 0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.11 2wrq h ARG 63 CO -0.76 -0.07 -0.19 -0.09 -1.51 0.00 0.00 179.97 177.34 2wrq h ARG 64 N -0.11 -0.23 0.00 0.20 2.43 -0.42 0.31 114.38 116.56 2wrq h ARG 64 Ca 0.18 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.37 2wrq h ARG 64 Cb 0.38 0.05 0.00 0.00 -0.42 0.00 0.00 29.97 29.99 2wrq h ARG 64 CO -0.43 -0.15 0.67 0.00 -1.51 0.00 0.00 179.97 178.54 2wrq h ARG 65 N -0.24 0.00 0.00 0.20 3.08 -0.09 1.50 114.38 118.83 2wrq h ARG 65 Ca 0.00 0.00 -0.35 0.00 0.07 0.00 0.00 59.98 59.71 2wrq h ARG 65 Cb 0.26 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.24 2wrq h ARG 65 CO -0.13 0.00 -2.31 -0.11 -1.07 0.00 0.00 179.97 176.35 2wrq n LEU 66 N -2.03 1.29 -0.10 3.04 7.94 0.75 -3.84 117.00 124.05 2wrq n LEU 66 Ca -0.00 -0.06 0.13 0.00 -1.11 0.00 0.00 56.01 54.98 2wrq n LEU 66 Cb 0.67 -0.10 0.48 0.00 0.53 0.00 0.00 43.42 45.01 2wrq n LEU 66 CO 0.02 0.65 0.75 0.18 -1.11 0.00 0.00 177.39 177.88 2wrq n LEU 67 N -2.91 0.53 0.11 -1.96 4.77 0.22 -2.43 117.00 115.33 2wrq n LEU 67 Ca -0.35 0.02 -0.04 0.00 -0.03 0.00 0.00 56.01 55.61 2wrq n LEU 67 Cb 1.04 -0.23 0.12 0.00 -2.33 0.00 0.00 43.42 42.02 2wrq n LEU 67 CO 0.33 0.11 0.44 -0.09 -1.33 0.00 0.00 177.39 176.85 2wrq h ARG 68 N 0.50 0.10 -0.02 3.23 2.43 0.16 -1.62 114.38 119.16 2wrq h ARG 68 Ca 0.00 -0.08 0.00 0.00 -0.81 0.00 0.00 59.98 59.09 2wrq h ARG 68 Cb 0.44 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.00 2wrq h ARG 68 CO 0.00 0.72 -0.13 0.98 -1.51 0.00 0.00 179.97 180.04 2wrq n TYR 69 N -3.79 0.00 -0.09 2.20 9.36 -1.02 -3.87 117.16 119.95 2wrq n TYR 69 Ca -0.02 0.00 -0.12 0.00 3.32 0.00 0.00 57.90 61.08 2wrq n TYR 69 Cb 0.65 -0.03 -0.08 0.00 -0.63 0.00 0.00 39.34 39.25 2wrq n TYR 69 CO 0.00 0.00 0.00 -0.11 0.22 0.00 0.00 176.86 176.97 2wrq n LEU 70 N 0.27 2.91 0.22 2.98 7.94 -1.03 -3.11 117.00 127.18 2wrq n LEU 70 Ca 0.15 -0.09 0.16 0.00 -1.11 0.00 0.00 56.01 55.11 2wrq n LEU 70 Cb 0.43 -0.59 0.70 0.00 0.53 0.00 0.00 43.42 44.49 2wrq n LEU 70 CO 0.20 0.79 0.96 -0.61 -1.11 0.00 0.00 177.39 177.61 2wrq h GLN 71 N 0.00 0.00 0.00 1.96 4.15 -1.49 0.67 115.11 120.40 2wrq h GLN 71 Ca -0.39 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.03 2wrq h GLN 71 Cb 1.62 0.00 0.00 0.00 0.21 0.00 0.00 27.48 29.31 2wrq h GLN 71 CO -0.06 0.00 -0.04 -0.09 -1.93 0.00 0.00 178.83 176.71 2wrq h ARG 72 N 0.00 0.00 0.16 1.69 2.43 -1.73 -3.36 114.38 113.56 2wrq h ARG 72 Ca 0.00 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.16 2wrq h ARG 72 Cb 0.31 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.86 2wrq h ARG 72 CO 0.00 0.00 -0.07 0.93 -1.51 0.00 0.00 179.97 179.32 2wrq h GLU 73 N -0.97 -0.20 -3.42 0.20 4.39 -1.46 -3.42 114.58 109.70 2wrq h GLU 73 Ca 0.00 0.01 -0.53 0.00 0.34 0.00 0.00 59.36 59.18 2wrq h GLU 73 Cb 0.04 0.05 -0.40 0.00 -0.10 0.00 0.00 28.75 28.34 2wrq h GLU 73 CO 0.00 0.15 -0.76 0.34 -1.16 0.00 0.00 179.01 177.58 2wrq s ASP 74 N -5.34 3.21 0.54 1.42 3.68 0.21 -5.00 116.67 115.40 2wrq s ASP 74 Ca -0.15 -1.05 0.32 0.00 2.13 0.00 0.00 52.55 53.81 2wrq s ASP 74 Cb 0.02 -0.60 1.47 0.00 -1.45 0.00 0.00 42.92 42.36 2wrq s ASP 74 CO 0.60 -0.35 2.03 1.55 0.13 0.00 0.00 175.17 179.13 2wrq h PRO 75 N 8.24 0.00 0.25 4.34 0.13 -1.72 -3.29 132.00 139.96 2wrq h PRO 75 Ca -0.16 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.96 2wrq h PRO 75 Cb 1.08 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.22 2wrq h PRO 75 CO 0.38 0.07 -0.12 1.49 -0.23 0.00 0.00 178.00 179.59 2wrq h GLU 76 N 0.00 -0.32 -1.79 0.86 4.57 -1.94 -3.16 114.58 112.80 2wrq h GLU 76 Ca -0.00 0.02 -0.01 0.00 -1.18 0.00 0.00 59.36 58.19 2wrq h GLU 76 Cb 0.44 0.07 -0.01 0.00 -0.16 0.00 0.00 28.75 29.10 2wrq h GLU 76 CO 0.01 -0.17 0.02 2.89 -1.18 0.00 0.00 179.01 180.58 2wrq n ARG 77 N -5.00 1.03 -0.00 1.92 1.85 -1.24 -1.54 116.66 113.68 2wrq n ARG 77 Ca -0.05 -0.07 -0.04 0.00 -1.00 0.00 0.00 57.85 56.69 2wrq n ARG 77 Cb 0.16 -1.03 -0.01 0.00 -1.05 0.00 0.00 32.46 30.52 2wrq n ARG 77 CO 0.00 0.00 0.00 0.98 -0.01 0.00 0.00 177.63 178.60 2wrq n TYR 78 N 1.26 0.00 -0.03 2.89 9.36 -1.23 -4.04 117.16 125.37 2wrq n TYR 78 Ca 0.01 0.00 -0.10 0.00 3.32 0.00 0.00 57.90 61.13 2wrq n TYR 78 Cb 0.51 -0.17 -0.04 0.00 -0.63 0.00 0.00 39.34 39.01 2wrq n TYR 78 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 2wrq h ARG 79 N -0.26 0.21 -0.35 2.98 3.08 -1.41 0.26 114.38 118.89 2wrq h ARG 79 Ca -0.06 -0.01 0.08 0.00 0.07 0.00 0.00 59.98 60.05 2wrq h ARG 79 Cb 0.57 -0.05 -0.08 0.00 0.08 0.00 0.00 29.97 30.49 2wrq h ARG 79 CO -0.04 0.14 -0.23 0.00 -1.07 0.00 0.00 179.97 178.77 2wrq h ALA 80 N 1.07 -0.02 -3.00 0.04 0.00 -1.54 -1.76 119.26 114.06 2wrq h ALA 80 Ca 0.07 0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.09 2wrq h ALA 80 Cb -0.01 0.52 0.00 0.00 0.00 0.00 0.00 17.79 18.30 2wrq h ALA 80 CO -0.03 -0.62 0.00 -0.11 0.00 0.00 0.00 179.25 178.49 2wrq n LEU 81 N -5.38 0.00 0.00 0.00 -0.00 -0.61 -2.14 117.00 108.86 2wrq n LEU 81 Ca 0.01 0.05 0.00 0.00 -0.00 0.00 0.00 56.01 56.07 2wrq n LEU 81 Cb 0.30 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.72 2wrq n LEU 81 CO 0.12 0.00 0.01 0.00 -0.00 0.00 0.00 177.39 177.52 2wrq n ILE 82 N -0.07 0.00 -0.19 1.96 0.00 -0.02 0.41 119.36 121.45 2wrq n ILE 82 Ca 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 62.75 62.74 2wrq n ILE 82 Cb 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 39.64 39.54 2wrq n ILE 82 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 176.55 177.76 2wrq n GLU 83 N -1.23 -0.20 -0.98 9.51 2.13 -0.66 0.22 120.64 129.42 2wrq n GLU 83 Ca 0.00 1.10 -0.30 0.00 0.66 0.00 0.00 57.16 58.62 2wrq n GLU 83 Cb 0.00 -1.64 -0.02 0.00 0.27 0.00 0.00 31.44 30.05 2wrq n GLU 83 CO 0.00 0.00 0.00 1.63 -0.41 0.00 0.00 177.13 178.35 2wrq n LYS 84 N -4.02 2.38 0.00 5.31 5.02 0.16 -0.30 118.16 126.71 2wrq n LYS 84 Ca 0.01 -1.75 0.00 0.00 -2.02 0.00 0.00 58.31 54.55 2wrq n LYS 84 Cb 0.12 -2.65 0.00 0.00 -0.02 0.00 0.00 35.03 32.48 2wrq n LYS 84 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 2wrq n LEU 85 N 4.71 0.00 -2.07 -0.35 0.00 -0.07 -4.86 117.00 114.36 2wrq n LEU 85 Ca 0.53 0.00 -0.01 0.00 0.00 0.00 0.00 56.01 56.53 2wrq n LEU 85 Cb 0.21 0.00 0.00 0.00 0.00 0.00 0.00 43.42 43.63 2wrq n LEU 85 CO 0.80 0.00 0.10 0.61 0.00 0.00 0.00 177.39 178.90 2wrq n GLY 86 N 0.00 -0.74 0.00 -3.96 0.00 0.59 -5.06 105.19 96.02 2wrq n GLY 86 Ca 0.00 0.16 0.00 0.00 0.00 0.00 0.00 46.02 46.18 2wrq n GLY 86 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2wrq n ILE 87 N -1.05 0.00 -1.99 -0.61 5.41 -1.24 -5.02 119.36 114.86 2wrq n ILE 87 Ca 0.01 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.76 2wrq n ILE 87 Cb 0.41 0.00 0.00 0.00 -0.71 0.00 0.00 39.64 39.34 2wrq n ILE 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 2wrq n ARG 88 N 0.00 -3.92 0.00 0.38 5.12 -1.26 -4.87 116.66 112.10 2wrq n ARG 88 Ca 0.00 2.97 0.00 0.00 -1.93 0.00 0.00 57.85 58.89 2wrq n ARG 88 Cb 0.00 -3.65 0.00 0.00 -1.16 0.00 0.00 32.46 27.65 2wrq n ARG 88 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11