#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrq n ILE 4 N 0.00 0.23 -3.96 -0.18 -0.00 -1.26 -1.74 119.36 112.45 2wrq n ILE 4 Ca 0.00 -0.04 -0.35 0.00 -0.00 0.00 0.00 62.75 62.36 2wrq n ILE 4 Cb 0.00 -1.76 -0.14 0.00 -0.00 0.00 0.00 39.64 37.74 2wrq n ILE 4 CO 0.00 0.00 0.00 -0.60 -0.00 0.00 0.00 176.55 175.95 2wrq s ARG 5 N 2.11 3.27 -0.17 0.38 3.52 -1.26 -3.33 118.95 123.47 2wrq s ARG 5 Ca 0.83 -0.68 -0.02 0.00 -0.13 0.00 0.00 55.73 55.73 2wrq s ARG 5 Cb -0.64 -2.91 -0.01 0.00 -1.56 0.00 0.00 34.95 29.83 2wrq s ARG 5 CO 0.41 -0.21 -0.09 0.96 -0.81 0.00 0.00 175.30 175.57 2wrq s ILE 6 N 1.43 3.21 0.05 4.11 -4.36 -0.62 -3.04 121.20 121.98 2wrq s ILE 6 Ca 0.05 -0.58 0.04 0.00 -0.26 0.00 0.00 60.65 59.91 2wrq s ILE 6 Cb -0.14 -2.40 -0.04 0.00 1.25 0.00 0.00 42.46 41.13 2wrq s ILE 6 CO -0.06 0.48 -0.04 -0.54 0.24 0.00 0.00 174.94 175.03 2wrq s LYS 7 N 0.86 2.53 -0.03 0.37 1.02 -1.23 -0.74 119.74 122.51 2wrq s LYS 7 Ca -0.02 -0.78 -0.04 0.00 0.02 0.00 0.00 55.97 55.15 2wrq s LYS 7 Cb -0.15 -2.51 0.01 0.00 -0.52 0.00 0.00 37.83 34.66 2wrq s LYS 7 CO 0.01 0.57 0.10 -0.51 -0.92 0.00 0.00 175.35 174.59 2wrq s LEU 8 N -1.85 1.64 -0.33 3.17 1.02 0.37 -0.19 118.68 122.52 2wrq s LEU 8 Ca 0.21 0.15 0.00 0.00 0.02 0.00 0.00 54.13 54.52 2wrq s LEU 8 Cb -0.11 0.35 0.14 0.00 0.02 0.00 0.00 46.19 46.58 2wrq s LEU 8 CO 0.12 -0.06 0.29 -0.13 0.02 0.00 0.00 176.35 176.59 2wrq s ARG 9 N -0.07 0.46 0.28 1.70 0.52 -1.17 0.74 118.95 121.41 2wrq s ARG 9 Ca -0.01 -0.68 0.03 0.00 -0.52 0.00 0.00 55.73 54.55 2wrq s ARG 9 Cb -0.01 -0.87 0.03 0.00 0.52 0.00 0.00 34.95 34.62 2wrq s ARG 9 CO 0.00 -1.12 0.24 0.41 0.02 0.00 0.00 175.30 174.85 2wrq n GLY 10 N 4.67 2.70 1.14 -3.53 0.00 -1.19 -4.30 105.19 104.69 2wrq n GLY 10 Ca 0.05 -2.22 0.09 0.00 0.00 0.00 0.00 46.02 43.93 2wrq n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 2wrq n PHE 11 N -1.24 0.98 -3.55 1.61 0.99 -1.26 -2.03 117.46 112.96 2wrq n PHE 11 Ca 0.01 -0.59 -0.17 0.00 -0.00 0.00 0.00 57.45 56.70 2wrq n PHE 11 Cb 0.31 -0.13 -0.13 0.00 -1.00 0.00 0.00 39.48 38.52 2wrq n PHE 11 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 2wrq s ASP 12 N -1.09 1.10 0.00 4.37 3.68 -1.26 -4.94 116.67 118.53 2wrq s ASP 12 Ca 0.41 0.01 0.00 0.00 2.13 0.00 0.00 52.55 55.09 2wrq s ASP 12 Cb 0.25 0.42 0.00 0.00 -1.45 0.00 0.00 42.92 42.14 2wrq s ASP 12 CO 0.22 -0.30 0.02 0.00 0.13 0.00 0.00 175.17 175.24 2wrq n HIS 13 N 5.33 0.00 0.05 -5.34 1.44 -1.26 -0.80 115.22 114.63 2wrq n HIS 13 Ca -0.05 0.00 -0.00 0.00 -2.01 0.00 0.00 57.72 55.66 2wrq n HIS 13 Cb 0.50 0.00 -0.00 0.00 0.12 0.00 0.00 29.99 30.61 2wrq n HIS 13 CO 0.00 0.00 0.00 1.17 -2.81 0.00 0.00 176.34 174.70 2wrq n LYS 14 N -0.44 0.00 -0.09 -1.40 4.81 -1.26 -3.68 118.16 116.11 2wrq n LYS 14 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 2wrq n LYS 14 Cb 0.00 -0.49 0.00 0.00 0.02 0.00 0.00 35.03 34.56 2wrq n LYS 14 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 2wrq n THR 15 N -3.46 0.46 0.17 3.15 -2.24 0.01 -2.90 114.28 109.47 2wrq n THR 15 Ca -0.00 -0.09 0.00 0.00 -2.27 0.00 0.00 64.05 61.69 2wrq n THR 15 Cb 0.00 -0.95 0.00 0.00 -2.10 0.00 0.00 70.33 67.29 2wrq n THR 15 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 2wrq n LEU 16 N 1.47 -3.12 -0.35 3.22 -0.00 -0.90 -4.68 117.00 112.64 2wrq n LEU 16 Ca 0.00 0.73 0.26 0.00 -0.00 0.00 0.00 56.01 57.00 2wrq n LEU 16 Cb 0.14 3.01 0.51 0.00 -0.00 0.00 0.00 43.42 47.09 2wrq n LEU 16 CO 0.00 0.17 1.15 -0.78 -0.00 0.00 0.00 177.39 177.93 2wrq h ASP 17 N 0.00 0.46 0.00 1.96 3.58 -1.60 1.31 116.42 122.12 2wrq h ASP 17 Ca 0.00 0.17 -0.01 0.00 0.42 0.00 0.00 57.03 57.61 2wrq h ASP 17 Cb 0.00 0.12 -0.00 0.00 1.72 0.00 0.00 39.33 41.17 2wrq h ASP 17 CO 0.00 -0.12 -0.13 0.00 -2.88 0.00 0.00 179.24 176.11 2wrq h ALA 18 N 1.77 0.01 -0.34 -0.78 0.00 -1.82 -2.32 119.26 115.79 2wrq h ALA 18 Ca 0.73 -0.24 0.10 0.00 0.00 0.00 0.00 54.91 55.50 2wrq h ALA 18 Cb 1.82 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 19.71 2wrq h ALA 18 CO -0.53 0.11 0.47 0.66 0.00 0.00 0.00 179.25 179.95 2wrq h SER 19 N -1.00 0.00 0.47 0.00 4.64 -1.51 2.65 113.55 118.80 2wrq h SER 19 Ca -0.02 0.00 -0.27 0.00 -0.47 0.00 0.00 61.79 61.03 2wrq h SER 19 Cb 0.36 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.46 2wrq h SER 19 CO -0.01 0.00 -1.18 0.00 -0.87 0.00 0.00 176.83 174.77 2wrq h ALA 20 N 1.38 0.14 0.00 5.18 0.00 0.16 -3.14 119.26 122.97 2wrq h ALA 20 Ca 0.16 -0.82 0.00 0.00 0.00 0.00 0.00 54.91 54.25 2wrq h ALA 20 Cb 1.10 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.92 2wrq h ALA 20 CO -0.00 0.87 -0.21 0.94 0.00 0.00 0.00 179.25 180.85 2wrq n GLN 21 N -3.64 0.26 0.00 0.00 7.27 0.74 -2.64 117.38 119.38 2wrq n GLN 21 Ca -0.09 0.16 0.08 0.00 0.07 0.00 0.00 57.00 57.22 2wrq n GLN 21 Cb 0.98 -1.75 0.50 0.00 2.41 0.00 0.00 30.24 32.38 2wrq n GLN 21 CO 0.00 0.00 0.00 1.17 0.07 0.00 0.00 177.06 178.30 2wrq n LYS 22 N -2.17 0.70 -3.21 3.69 0.00 0.64 -3.34 118.16 114.47 2wrq n LYS 22 Ca 0.05 0.00 -0.26 0.00 0.00 0.00 0.00 58.31 58.10 2wrq n LYS 22 Cb 0.43 -1.38 -0.06 0.00 0.00 0.00 0.00 35.03 34.02 2wrq n LYS 22 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.40 176.51 2wrq n ILE 23 N -0.88 2.34 0.00 3.15 5.41 -1.08 -4.46 119.36 123.84 2wrq n ILE 23 Ca 0.13 -5.26 0.00 0.00 1.00 0.00 0.00 62.75 58.61 2wrq n ILE 23 Cb 0.06 -1.73 0.00 0.00 -0.71 0.00 0.00 39.64 37.26 2wrq n ILE 23 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 2wrq n VAL 24 N 0.43 0.00 0.29 1.39 0.31 -1.21 -4.81 118.33 114.72 2wrq n VAL 24 Ca 0.30 0.00 0.15 0.00 -0.01 0.00 0.00 64.34 64.77 2wrq n VAL 24 Cb 0.42 -0.00 0.78 0.00 -0.91 0.00 0.00 33.84 34.14 2wrq n VAL 24 CO 0.00 0.00 0.00 1.05 -1.32 0.00 0.00 176.83 176.56 2wrq h GLU 25 N 0.00 0.00 -0.98 5.55 4.11 -1.85 2.80 114.58 124.22 2wrq h GLU 25 Ca 0.00 0.00 -0.66 0.00 0.07 0.00 0.00 59.36 58.77 2wrq h GLU 25 Cb 0.00 0.00 -0.30 0.00 0.50 0.00 0.00 28.75 28.95 2wrq h GLU 25 CO 0.00 0.00 0.75 0.00 0.07 0.00 0.00 179.01 179.83 2wrq n ALA 26 N -1.85 6.21 0.20 1.06 0.00 -1.26 -3.45 120.51 121.42 2wrq n ALA 26 Ca -0.02 -3.48 0.00 0.00 0.00 0.00 0.00 53.44 49.95 2wrq n ALA 26 Cb 0.29 -1.66 0.00 0.00 0.00 0.00 0.00 19.45 18.08 2wrq n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wrq n ALA 27 N -0.92 0.00 0.26 0.00 0.00 0.87 -4.58 120.51 116.14 2wrq n ALA 27 Ca 0.61 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.89 2wrq n ALA 27 Cb 0.73 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 20.10 2wrq n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wrq h ARG 28 N 0.00 -0.77 -0.23 0.00 3.08 0.47 4.33 114.38 121.26 2wrq h ARG 28 Ca 0.00 0.05 0.00 0.00 0.07 0.00 0.00 59.98 60.10 2wrq h ARG 28 Cb 0.00 0.17 0.00 0.00 0.08 0.00 0.00 29.97 30.22 2wrq h ARG 28 CO 0.00 -0.51 0.00 -2.13 -1.07 0.00 0.00 179.97 176.26 2wrq n ARG 29 N -5.48 0.41 0.00 0.04 0.63 -1.22 -1.82 116.66 109.22 2wrq n ARG 29 Ca -0.11 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.82 2wrq n ARG 29 Cb 0.38 -1.12 0.00 0.00 0.45 0.00 0.00 32.46 32.17 2wrq n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 2wrq n SER 30 N -0.04 1.34 0.00 6.15 3.41 0.35 -4.95 113.62 119.87 2wrq n SER 30 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 2wrq n SER 30 Cb 0.06 0.24 0.00 0.00 -0.26 0.00 0.00 64.21 64.25 2wrq n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2wrq n GLY 31 N 0.77 -0.77 3.57 5.00 0.00 1.34 -4.14 105.19 110.96 2wrq n GLY 31 Ca 0.00 -0.32 -0.49 0.00 0.00 0.00 0.00 46.02 45.21 2wrq n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wrq n ALA 32 N 0.00 -0.93 -1.12 4.61 0.00 -1.25 -4.37 120.51 117.44 2wrq n ALA 32 Ca 0.00 0.47 -0.37 0.00 0.00 0.00 0.00 53.44 53.54 2wrq n ALA 32 Cb 0.00 -2.01 0.03 0.00 0.00 0.00 0.00 19.45 17.47 2wrq n ALA 32 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 2wrq n GLN 33 N 1.79 0.01 -5.13 0.00 1.13 -1.26 -4.61 117.38 109.31 2wrq n GLN 33 Ca 0.15 0.01 -0.31 0.00 -1.94 0.00 0.00 57.00 54.92 2wrq n GLN 33 Cb 0.24 -1.07 -0.17 0.00 0.11 0.00 0.00 30.24 29.35 2wrq n GLN 33 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 2wrq s VAL 34 N -2.00 1.90 -0.00 5.09 1.01 -1.26 -3.50 120.40 121.63 2wrq s VAL 34 Ca 0.49 -0.95 -0.30 0.00 0.00 0.00 0.00 61.98 61.23 2wrq s VAL 34 Cb -0.33 -1.64 -0.07 0.00 0.00 0.00 0.00 36.38 34.34 2wrq s VAL 34 CO 0.74 0.53 1.75 -0.94 0.00 0.00 0.00 175.10 177.17 2wrq s SER 35 N 0.22 6.59 0.25 3.32 1.04 -1.10 -4.88 113.70 119.14 2wrq s SER 35 Ca -0.13 2.41 -0.21 0.00 0.48 0.00 0.00 55.95 58.50 2wrq s SER 35 Cb -0.16 -2.54 -0.14 0.00 0.10 0.00 0.00 66.02 63.28 2wrq s SER 35 CO 0.06 -0.96 0.27 0.61 0.98 0.00 0.00 173.24 174.21 2wrq n GLY 36 N 4.23 -1.90 3.59 7.32 0.00 -1.26 -3.93 105.19 113.23 2wrq n GLY 36 Ca 0.18 0.15 -0.45 0.00 0.00 0.00 0.00 46.02 45.90 2wrq n GLY 36 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 2wrq n PRO 37 N 0.99 1.96 -2.41 1.61 -0.02 -1.26 -4.79 135.00 131.09 2wrq n PRO 37 Ca 0.13 0.59 -0.43 0.00 -2.02 0.00 0.00 63.50 61.77 2wrq n PRO 37 Cb 0.27 -3.03 -0.02 0.00 -0.02 0.00 0.00 33.50 30.70 2wrq n PRO 37 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 2wrq s ILE 38 N 7.29 4.22 0.17 4.25 -4.36 -0.56 -4.92 121.20 127.28 2wrq s ILE 38 Ca 1.00 1.44 -0.30 0.00 -0.26 0.00 0.00 60.65 62.53 2wrq s ILE 38 Cb -0.46 -4.03 -0.08 0.00 1.25 0.00 0.00 42.46 39.14 2wrq s ILE 38 CO 0.40 -0.24 1.21 -2.16 0.24 0.00 0.00 174.94 174.39 2wrq s PRO 39 N 3.73 4.48 0.14 0.37 0.04 -1.26 -3.57 135.00 138.93 2wrq s PRO 39 Ca 0.56 1.87 0.04 0.00 0.04 0.00 0.00 61.00 63.51 2wrq s PRO 39 Cb -0.20 -3.25 -0.04 0.00 0.04 0.00 0.00 34.50 31.04 2wrq s PRO 39 CO 0.18 -0.12 -0.10 -0.48 0.04 0.00 0.00 177.00 176.51 2wrq s LEU 40 N -0.04 2.51 0.01 -3.56 2.34 -1.22 -5.06 118.68 113.66 2wrq s LEU 40 Ca 0.54 -0.98 -0.37 0.00 0.06 0.00 0.00 54.13 53.38 2wrq s LEU 40 Cb -0.32 -0.35 -0.16 0.00 -0.56 0.00 0.00 46.19 44.79 2wrq s LEU 40 CO 0.36 -0.32 1.42 -0.81 -1.06 0.00 0.00 176.35 175.94 2wrq n PRO 41 N -0.07 1.16 -2.47 1.48 -0.04 -1.26 -4.46 135.00 129.35 2wrq n PRO 41 Ca -0.11 0.42 -0.29 0.00 -0.04 0.00 0.00 63.50 63.48 2wrq n PRO 41 Cb 0.60 -2.07 -0.01 0.00 -0.04 0.00 0.00 33.50 31.98 2wrq n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 2wrq s THR 42 N 1.11 4.81 -0.53 0.52 2.01 -1.26 -4.54 115.64 117.75 2wrq s THR 42 Ca 0.87 0.53 -0.06 0.00 0.31 0.00 0.00 61.69 63.34 2wrq s THR 42 Cb -0.97 -3.83 0.14 0.00 0.01 0.00 0.00 72.50 67.84 2wrq s THR 42 CO 0.50 -0.85 0.37 -0.13 -0.69 0.00 0.00 174.62 173.83 2wrq s ARG 43 N -4.63 2.47 -0.98 4.92 1.81 -0.69 -4.97 118.95 116.88 2wrq s ARG 43 Ca 0.51 -2.05 -0.24 0.00 -1.72 0.00 0.00 55.73 52.24 2wrq s ARG 43 Cb -0.10 -3.83 0.04 0.00 -0.45 0.00 0.00 34.95 30.61 2wrq s ARG 43 CO 0.44 -1.17 1.45 0.08 -0.68 0.00 0.00 175.30 175.42 2wrq s VAL 44 N 0.81 3.87 -1.16 3.52 1.01 -1.26 -2.34 120.40 124.86 2wrq s VAL 44 Ca 0.10 -0.59 -0.20 0.00 0.00 0.00 0.00 61.98 61.29 2wrq s VAL 44 Cb -0.22 -4.99 0.06 0.00 0.00 0.00 0.00 36.38 31.23 2wrq s VAL 44 CO -0.03 -1.88 1.58 -0.60 0.00 0.00 0.00 175.10 174.17 2wrq s ARG 45 N 5.17 3.79 1.14 2.72 3.52 -1.11 -4.91 118.95 129.27 2wrq s ARG 45 Ca 0.46 -1.59 -0.16 0.00 -0.13 0.00 0.00 55.73 54.31 2wrq s ARG 45 Cb -0.01 -5.43 0.26 0.00 -1.56 0.00 0.00 34.95 28.21 2wrq s ARG 45 CO -0.06 -2.21 1.07 1.03 -0.81 0.00 0.00 175.30 174.31 2wrq s ARG 46 N 4.48 -0.71 0.30 5.12 0.52 -1.26 -2.66 118.95 124.73 2wrq s ARG 46 Ca 0.49 0.33 -0.04 0.00 -0.52 0.00 0.00 55.73 55.99 2wrq s ARG 46 Cb 0.02 -1.62 -0.01 0.00 0.52 0.00 0.00 34.95 33.86 2wrq s ARG 46 CO -0.01 -3.46 0.42 -0.06 0.02 0.00 0.00 175.30 172.21 2wrq s PHE 47 N -2.83 0.93 -0.29 -0.53 0.40 0.17 -4.89 117.98 110.95 2wrq s PHE 47 Ca 0.68 -1.18 -0.15 0.00 -0.60 0.00 0.00 56.93 55.68 2wrq s PHE 47 Cb -0.16 -0.11 0.14 0.00 0.51 0.00 0.00 43.02 43.40 2wrq s PHE 47 CO 0.58 -1.02 0.92 0.99 0.70 0.00 0.00 175.22 177.39 2wrq s THR 48 N -3.45 -0.26 -0.30 0.64 2.01 -1.26 -4.01 115.64 109.01 2wrq s THR 48 Ca 0.30 0.00 -0.07 0.00 0.31 0.00 0.00 61.69 62.23 2wrq s THR 48 Cb 0.01 -1.00 0.15 0.00 0.01 0.00 0.00 72.50 71.67 2wrq s THR 48 CO 0.17 0.00 0.64 0.54 -0.69 0.00 0.00 174.62 175.28 2wrq s VAL 49 N 1.88 -0.99 -0.07 3.82 0.11 -1.24 -5.02 120.40 118.90 2wrq s VAL 49 Ca -0.07 0.00 -0.41 0.00 -2.93 0.00 0.00 61.98 58.58 2wrq s VAL 49 Cb -0.05 -1.00 -0.19 0.00 -1.53 0.00 0.00 36.38 33.60 2wrq s VAL 49 CO -0.17 0.00 1.20 2.30 -3.33 0.00 0.00 175.10 175.11 2wrq n ILE 50 N 5.44 0.01 0.00 7.04 -0.00 -1.26 -3.15 119.36 127.43 2wrq n ILE 50 Ca -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 62.75 62.66 2wrq n ILE 50 Cb 0.50 -0.22 0.00 0.00 -0.00 0.00 0.00 39.64 39.91 2wrq n ILE 50 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.55 177.09 2wrq n ARG 51 N 2.11 0.00 -1.37 6.28 1.74 -1.26 -4.75 116.66 119.42 2wrq n ARG 51 Ca 0.22 0.25 -0.41 0.00 -0.77 0.00 0.00 57.85 57.13 2wrq n ARG 51 Cb 0.08 -1.15 0.01 0.00 -1.02 0.00 0.00 32.46 30.37 2wrq n ARG 51 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wrq n GLY 52 N -0.72 -2.18 0.02 -0.13 0.00 -1.26 -4.85 105.19 96.06 2wrq n GLY 52 Ca 0.00 -0.01 0.14 0.00 0.00 0.00 0.00 46.02 46.14 2wrq n GLY 52 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2wrq n PRO 53 N 0.94 0.05 0.00 1.61 -0.04 -1.26 -4.80 135.00 131.50 2wrq n PRO 53 Ca 0.11 0.04 0.00 0.00 -0.04 0.00 0.00 63.50 63.61 2wrq n PRO 53 Cb 0.41 -1.55 0.00 0.00 -0.04 0.00 0.00 33.50 32.31 2wrq n PRO 53 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 2wrq n PHE 54 N -1.64 0.00 -4.06 0.54 7.35 -1.26 -5.09 117.46 113.30 2wrq n PHE 54 Ca 0.06 0.00 -0.34 0.00 -0.76 0.00 0.00 57.45 56.42 2wrq n PHE 54 Cb 0.36 0.00 -0.15 0.00 0.35 0.00 0.00 39.48 40.03 2wrq n PHE 54 CO 0.00 0.00 0.00 0.15 -0.76 0.00 0.00 176.76 176.15 2wrq s LYS 55 N 3.02 3.08 -0.13 -4.13 3.01 -1.26 -4.84 119.74 118.49 2wrq s LYS 55 Ca 0.00 -0.78 0.05 0.00 -1.01 0.00 0.00 55.97 54.23 2wrq s LYS 55 Cb 0.00 -2.69 0.16 0.00 -1.01 0.00 0.00 37.83 34.29 2wrq s LYS 55 CO 0.00 -0.21 0.94 0.72 0.51 0.00 0.00 175.35 177.31 2wrq n HIS 56 N 4.67 -0.82 -0.03 3.18 8.25 -1.26 -5.02 115.22 124.18 2wrq n HIS 56 Ca -0.20 -0.77 0.03 0.00 -0.26 0.00 0.00 57.72 56.52 2wrq n HIS 56 Cb 0.50 0.90 0.05 0.00 1.12 0.00 0.00 29.99 32.56 2wrq n HIS 56 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 2wrq n LYS 57 N -0.62 0.00 0.00 -0.41 4.76 -1.26 -3.95 118.16 116.69 2wrq n LYS 57 Ca -0.12 0.09 0.00 0.00 -2.87 0.00 0.00 58.31 55.41 2wrq n LYS 57 Cb 0.65 -0.23 0.00 0.00 -1.84 0.00 0.00 35.03 33.61 2wrq n LYS 57 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 2wrq n ASP 58 N -1.58 0.00 0.00 4.39 8.00 -1.26 -4.80 116.55 121.30 2wrq n ASP 58 Ca 0.02 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.52 2wrq n ASP 58 Cb 0.15 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.25 2wrq n ASP 58 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 2wrq n SER 59 N 0.00 0.00 -0.10 -2.24 7.64 -1.25 -4.81 113.62 112.86 2wrq n SER 59 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 2wrq n SER 59 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 2wrq n SER 59 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 2wrq n ARG 60 N 0.22 3.12 -3.64 1.43 1.74 -1.26 -4.09 116.66 114.18 2wrq n ARG 60 Ca 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 57.85 57.00 2wrq n ARG 60 Cb 0.00 0.00 -0.09 0.00 -1.02 0.00 0.00 32.46 31.35 2wrq n ARG 60 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 2wrq s GLU 61 N 0.83 0.32 0.00 5.56 2.12 -1.19 -4.62 118.70 121.73 2wrq s GLU 61 Ca 0.00 1.01 0.07 0.00 0.36 0.00 0.00 54.97 56.41 2wrq s GLU 61 Cb 0.00 0.30 -0.02 0.00 0.26 0.00 0.00 34.13 34.67 2wrq s GLU 61 CO 0.00 -0.27 -0.22 -3.38 -0.54 0.00 0.00 175.26 170.85 2wrq s HIS 62 N 2.61 1.97 0.29 5.30 -3.43 -1.26 -3.62 115.29 117.15 2wrq s HIS 62 Ca -0.01 -0.38 0.02 0.00 -0.80 0.00 0.00 55.06 53.90 2wrq s HIS 62 Cb -0.12 -1.24 -0.05 0.00 -1.43 0.00 0.00 32.58 29.73 2wrq s HIS 62 CO -0.13 0.01 0.10 -0.59 -2.00 0.00 0.00 174.74 172.13 2wrq s PHE 63 N -0.60 1.66 0.25 0.38 -0.00 -1.26 -4.95 117.98 113.47 2wrq s PHE 63 Ca 0.09 -1.17 0.02 0.00 -0.00 0.00 0.00 56.93 55.87 2wrq s PHE 63 Cb -0.09 -1.00 -0.01 0.00 -0.00 0.00 0.00 43.02 41.93 2wrq s PHE 63 CO -0.00 -0.28 0.08 -0.85 -0.00 0.00 0.00 175.22 174.17 2wrq n GLU 64 N -0.56 0.75 -3.50 1.99 0.28 -1.26 -0.65 120.64 117.68 2wrq n GLU 64 Ca -0.01 -2.06 -0.22 0.00 -0.16 0.00 0.00 57.16 54.71 2wrq n GLU 64 Cb 0.66 1.09 -0.13 0.00 1.43 0.00 0.00 31.44 34.49 2wrq n GLU 64 CO 0.00 0.00 0.00 -1.17 -0.16 0.00 0.00 177.13 175.80 2wrq s LEU 65 N 0.00 0.11 -0.51 -1.84 2.96 -1.09 -4.97 118.68 113.35 2wrq s LEU 65 Ca 0.12 -0.75 -0.29 0.00 -0.22 0.00 0.00 54.13 52.99 2wrq s LEU 65 Cb 0.01 0.11 0.03 0.00 0.50 0.00 0.00 46.19 46.83 2wrq s LEU 65 CO 0.08 -0.38 1.16 -0.13 -1.32 0.00 0.00 176.35 175.76 2wrq s ARG 66 N 2.24 3.65 -0.59 1.98 0.52 -1.26 -2.77 118.95 122.72 2wrq s ARG 66 Ca 0.08 0.46 -0.21 0.00 -0.52 0.00 0.00 55.73 55.54 2wrq s ARG 66 Cb -0.15 -3.95 0.07 0.00 0.52 0.00 0.00 34.95 31.44 2wrq s ARG 66 CO -0.25 -1.49 0.82 -0.08 0.02 0.00 0.00 175.30 174.32 2wrq s THR 67 N 4.64 4.59 0.30 0.02 -1.32 -0.99 -4.62 115.64 118.27 2wrq s THR 67 Ca 0.46 -0.47 -0.28 0.00 -1.21 0.00 0.00 61.69 60.19 2wrq s THR 67 Cb -0.07 -4.53 -0.09 0.00 -1.51 0.00 0.00 72.50 66.30 2wrq s THR 67 CO 0.30 -1.18 1.03 -1.00 -2.21 0.00 0.00 174.62 171.56 2wrq s HIS 68 N 3.36 3.62 -0.13 9.09 3.76 -0.86 -1.71 115.29 132.42 2wrq s HIS 68 Ca 0.19 1.75 0.01 0.00 -0.15 0.00 0.00 55.06 56.87 2wrq s HIS 68 Cb -0.19 -3.12 -0.00 0.00 1.11 0.00 0.00 32.58 30.38 2wrq s HIS 68 CO 0.11 -0.21 -0.18 -0.80 -0.85 0.00 0.00 174.74 172.81 2wrq s ASN 69 N -1.23 3.56 -0.02 1.40 0.01 -1.26 -3.18 114.94 114.22 2wrq s ASN 69 Ca 0.48 -0.46 0.01 0.00 -0.71 0.00 0.00 52.86 52.18 2wrq s ASN 69 Cb -0.26 -1.52 0.01 0.00 0.41 0.00 0.00 41.25 39.89 2wrq s ASN 69 CO 0.33 0.14 -0.03 -0.13 -1.51 0.00 0.00 177.10 175.90 2wrq s ARG 70 N 0.51 0.45 -0.03 -0.60 1.81 0.23 -3.46 118.95 117.86 2wrq s ARG 70 Ca -0.12 -0.07 -0.01 0.00 -1.72 0.00 0.00 55.73 53.81 2wrq s ARG 70 Cb -0.16 -0.50 0.02 0.00 -0.45 0.00 0.00 34.95 33.85 2wrq s ARG 70 CO 0.05 -0.02 0.05 -1.17 -0.68 0.00 0.00 175.30 173.53 2wrq s LEU 71 N 0.48 1.39 0.04 2.53 2.96 -1.23 0.14 118.68 124.99 2wrq s LEU 71 Ca -0.05 0.10 0.03 0.00 -0.22 0.00 0.00 54.13 53.99 2wrq s LEU 71 Cb -0.09 0.10 -0.02 0.00 0.50 0.00 0.00 46.19 46.69 2wrq s LEU 71 CO -0.01 -0.08 -0.10 -0.69 -1.32 0.00 0.00 176.35 174.15 2wrq s VAL 72 N 0.58 0.80 0.43 1.68 1.01 0.08 -1.49 120.40 123.48 2wrq s VAL 72 Ca -0.05 -0.95 0.07 0.00 0.00 0.00 0.00 61.98 61.05 2wrq s VAL 72 Cb -0.07 -0.77 -0.04 0.00 0.00 0.00 0.00 36.38 35.50 2wrq s VAL 72 CO -0.02 -0.15 0.17 -1.81 0.00 0.00 0.00 175.10 173.29 2wrq s ASP 73 N -1.22 4.36 -0.19 3.32 1.01 -1.25 -1.59 116.67 121.10 2wrq s ASP 73 Ca -0.03 -1.17 -0.13 0.00 0.71 0.00 0.00 52.55 51.92 2wrq s ASP 73 Cb -0.08 -0.31 0.06 0.00 1.01 0.00 0.00 42.92 43.59 2wrq s ASP 73 CO 0.01 -0.61 0.47 0.27 0.21 0.00 0.00 175.17 175.53 2wrq s ILE 74 N -2.65 -0.01 -0.06 0.77 -4.36 -1.21 -2.70 121.20 110.98 2wrq s ILE 74 Ca 0.37 0.04 -0.10 0.00 -0.26 0.00 0.00 60.65 60.70 2wrq s ILE 74 Cb 0.04 -0.68 -0.05 0.00 1.25 0.00 0.00 42.46 43.02 2wrq s ILE 74 CO 0.20 0.02 0.40 0.16 0.24 0.00 0.00 174.94 175.96 2wrq h ILE 75 N 4.96 0.00 -3.81 8.37 3.07 -1.82 1.29 117.51 129.57 2wrq h ILE 75 Ca -0.32 -0.74 -0.66 0.00 1.55 0.00 0.00 64.86 64.69 2wrq h ILE 75 Cb 1.19 0.00 -0.38 0.00 -0.27 0.00 0.00 36.82 37.36 2wrq h ILE 75 CO 0.24 0.00 -0.78 0.20 -1.05 0.00 0.00 178.15 176.76 2wrq s ASN 76 N -5.13 4.49 0.70 2.16 -0.87 -1.26 -0.53 114.94 114.50 2wrq s ASN 76 Ca -0.05 -1.56 -0.16 0.00 -1.57 0.00 0.00 52.86 49.52 2wrq s ASN 76 Cb 0.01 -1.54 0.00 0.00 -0.02 0.00 0.00 41.25 39.69 2wrq s ASN 76 CO 0.15 -0.24 1.05 -0.81 -2.57 0.00 0.00 177.10 174.68 2wrq n PRO 77 N 4.40 0.63 -3.72 -0.60 -0.04 -1.26 -3.90 135.00 130.52 2wrq n PRO 77 Ca -0.10 0.27 -0.15 0.00 -0.04 0.00 0.00 63.50 63.49 2wrq n PRO 77 Cb 0.42 -2.29 -0.15 0.00 -0.04 0.00 0.00 33.50 31.44 2wrq n PRO 77 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 2wrq s ASN 78 N -1.59 0.23 0.38 3.54 0.01 -1.26 -4.95 114.94 111.30 2wrq s ASN 78 Ca 0.76 0.30 0.26 0.00 -0.71 0.00 0.00 52.86 53.47 2wrq s ASN 78 Cb -0.35 0.20 1.37 0.00 0.41 0.00 0.00 41.25 42.88 2wrq s ASN 78 CO 0.48 -0.18 1.80 0.03 -1.51 0.00 0.00 177.10 177.71 2wrq h ARG 79 N 7.67 0.00 0.23 -0.60 2.47 -1.95 -1.20 114.38 121.00 2wrq h ARG 79 Ca -0.32 0.00 -0.35 0.00 -1.26 0.00 0.00 59.98 58.05 2wrq h ARG 79 Cb 1.13 0.00 0.03 0.00 -1.65 0.00 0.00 29.97 29.48 2wrq h ARG 79 CO 0.32 0.00 -1.61 -0.22 0.56 0.00 0.00 179.97 179.02 2wrq h LYS 80 N 0.00 0.48 -0.86 0.04 3.64 -1.96 -3.24 116.57 114.67 2wrq h LYS 80 Ca 0.00 -0.82 0.07 0.00 -1.27 0.00 0.00 60.65 58.63 2wrq h LYS 80 Cb 0.07 0.30 -0.06 0.00 -0.41 0.00 0.00 32.23 32.13 2wrq h LYS 80 CO 0.00 1.39 0.53 1.79 -2.27 0.00 0.00 179.45 180.89 2wrq h THR 81 N 0.13 1.02 -0.50 1.00 1.35 -1.38 -1.57 112.91 112.96 2wrq h THR 81 Ca -0.30 -0.33 0.09 0.00 -0.55 0.00 0.00 66.41 65.33 2wrq h THR 81 Cb 2.14 -0.01 -0.08 0.00 -1.73 0.00 0.00 68.15 68.48 2wrq h THR 81 CO 0.23 0.17 0.06 0.40 -0.25 0.00 0.00 175.52 176.13 2wrq h ILE 82 N 0.95 0.67 -0.78 6.82 1.08 -1.55 0.66 117.51 125.36 2wrq h ILE 82 Ca 0.38 -0.06 0.22 0.00 -0.39 0.00 0.00 64.86 65.01 2wrq h ILE 82 Cb 0.20 0.47 -0.03 0.00 -3.07 0.00 0.00 36.82 34.39 2wrq h ILE 82 CO -0.18 0.03 0.79 -0.08 -0.69 0.00 0.00 178.15 178.02 2wrq h GLU 83 N 0.18 0.00 0.00 2.37 4.81 -1.31 0.54 114.58 121.17 2wrq h GLU 83 Ca 0.25 0.00 -0.24 0.00 -0.13 0.00 0.00 59.36 59.24 2wrq h GLU 83 Cb 0.36 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 29.70 2wrq h GLU 83 CO -0.37 0.00 -1.69 1.04 -0.73 0.00 0.00 179.01 177.27 2wrq n GLN 84 N -3.62 0.55 -0.05 1.92 6.02 0.11 -4.56 117.38 117.75 2wrq n GLN 84 Ca 0.16 0.31 -0.13 0.00 -0.01 0.00 0.00 57.00 57.33 2wrq n GLN 84 Cb 1.06 -1.53 -0.07 0.00 1.02 0.00 0.00 30.24 30.72 2wrq n GLN 84 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.06 175.98 2wrq h LEU 85 N -1.00 0.43 -3.43 1.08 3.38 1.00 -2.44 115.31 114.33 2wrq h LEU 85 Ca -0.37 -0.51 -0.31 0.00 0.09 0.00 0.00 57.88 56.79 2wrq h LEU 85 Cb 1.27 -0.12 -0.13 0.00 0.09 0.00 0.00 40.66 41.76 2wrq h LEU 85 CO -0.22 0.85 0.40 0.80 0.09 0.00 0.00 178.44 180.36 2wrq n MET 86 N -4.50 1.77 0.00 1.13 1.56 0.18 -4.47 117.12 112.79 2wrq n MET 86 Ca -0.06 -1.52 0.00 0.00 -0.27 0.00 0.00 57.70 55.85 2wrq n MET 86 Cb 0.40 -1.59 0.00 0.00 2.15 0.00 0.00 33.22 34.17 2wrq n MET 86 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 2wrq n THR 87 N 0.34 0.00 -2.30 1.12 -2.24 -1.23 -4.92 114.28 105.05 2wrq n THR 87 Ca 0.29 0.00 -0.42 0.00 -2.27 0.00 0.00 64.05 61.65 2wrq n THR 87 Cb 0.60 0.00 -0.00 0.00 -2.10 0.00 0.00 70.33 68.83 2wrq n THR 87 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 2wrq n LEU 88 N -2.21 5.46 0.00 3.22 7.94 -0.92 -4.90 117.00 125.59 2wrq n LEU 88 Ca 0.00 -3.96 0.00 0.00 -1.11 0.00 0.00 56.01 50.94 2wrq n LEU 88 Cb 0.00 -1.72 0.00 0.00 0.53 0.00 0.00 43.42 42.23 2wrq n LEU 88 CO 0.00 0.38 0.00 0.47 -1.11 0.00 0.00 177.39 177.13 2wrq n ASP 89 N 7.85 0.00 0.00 1.96 8.00 -1.26 -4.87 116.55 128.23 2wrq n ASP 89 Ca 0.50 0.00 0.00 0.00 0.71 0.00 0.00 54.79 56.00 2wrq n ASP 89 Cb 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.54 2wrq n ASP 89 CO 0.00 0.00 0.00 -0.11 -0.39 0.00 0.00 177.20 176.70 2wrq n LEU 90 N 0.00 0.00 -4.30 0.64 7.94 -1.26 -5.12 117.00 114.90 2wrq n LEU 90 Ca 0.00 0.00 -0.33 0.00 -1.11 0.00 0.00 56.01 54.57 2wrq n LEU 90 Cb 0.00 0.00 -0.15 0.00 0.53 0.00 0.00 43.42 43.80 2wrq n LEU 90 CO 0.00 0.00 -0.47 -2.16 -1.11 0.00 0.00 177.39 173.65 2wrq s PRO 91 N 0.00 3.27 0.14 1.96 0.04 -1.26 -4.95 135.00 134.19 2wrq s PRO 91 Ca 0.00 -0.73 -0.23 0.00 0.04 0.00 0.00 61.00 60.08 2wrq s PRO 91 Cb 0.00 -2.62 -0.01 0.00 0.04 0.00 0.00 34.50 31.91 2wrq s PRO 91 CO 0.00 0.08 1.65 0.00 0.04 0.00 0.00 177.00 178.77 2wrq h THR 92 N 5.58 0.49 -1.24 1.26 1.03 -2.02 -3.37 112.91 114.64 2wrq h THR 92 Ca -0.30 0.00 -0.17 0.00 -0.01 0.00 0.00 66.41 65.93 2wrq h THR 92 Cb 1.20 0.49 -0.21 0.00 -1.07 0.00 0.00 68.15 68.55 2wrq h THR 92 CO 0.56 0.00 -0.53 -0.83 -0.01 0.00 0.00 175.52 174.71 2wrq s GLY 93 N -2.69 -0.91 -0.06 2.99 0.00 -1.26 -5.14 107.32 100.25 2wrq s GLY 93 Ca -0.15 -0.32 -0.03 0.00 0.00 0.00 0.00 44.72 44.22 2wrq s GLY 93 CO 0.67 3.42 0.14 0.14 0.00 0.00 0.00 173.10 177.47 2wrq s VAL 94 N 1.40 -0.06 0.29 1.40 1.01 -1.26 -4.65 120.40 118.53 2wrq s VAL 94 Ca 0.21 0.19 -0.05 0.00 0.00 0.00 0.00 61.98 62.33 2wrq s VAL 94 Cb -0.04 -0.24 -0.05 0.00 0.00 0.00 0.00 36.38 36.05 2wrq s VAL 94 CO -0.06 0.08 0.55 -0.70 0.00 0.00 0.00 175.10 174.97 2wrq s GLU 95 N 1.21 3.62 0.31 2.72 2.56 -1.26 -4.91 118.70 122.95 2wrq s GLU 95 Ca -0.09 -0.01 -0.06 0.00 0.00 0.00 0.00 54.97 54.81 2wrq s GLU 95 Cb -0.12 -2.65 -0.00 0.00 2.00 0.00 0.00 34.13 33.37 2wrq s GLU 95 CO -0.06 0.21 0.46 0.96 -0.56 0.00 0.00 175.26 176.27 2wrq s ILE 96 N -2.10 0.00 -0.01 -3.70 -0.00 -1.22 -3.05 121.20 111.12 2wrq s ILE 96 Ca 0.44 -1.55 0.01 0.00 -0.00 0.00 0.00 60.65 59.55 2wrq s ILE 96 Cb -0.11 -2.51 0.01 0.00 -0.00 0.00 0.00 42.46 39.85 2wrq s ILE 96 CO 0.30 0.00 -0.02 -1.61 -0.00 0.00 0.00 174.94 173.62 2wrq s GLU 97 N -3.39 0.25 -0.22 0.37 0.41 0.74 -4.80 118.70 112.05 2wrq s GLU 97 Ca 0.28 -0.03 -0.07 0.00 -0.41 0.00 0.00 54.97 54.74 2wrq s GLU 97 Cb -0.00 -0.32 -0.03 0.00 -1.78 0.00 0.00 34.13 32.00 2wrq s GLU 97 CO 0.16 -0.02 0.06 -1.50 -0.49 0.00 0.00 175.26 173.47 2wrq s ILE 98 N 0.37 4.43 0.42 -1.63 1.10 -1.26 -3.55 121.20 121.08 2wrq s ILE 98 Ca -0.04 -0.14 0.04 0.00 -0.51 0.00 0.00 60.65 60.00 2wrq s ILE 98 Cb -0.06 -3.04 -0.02 0.00 0.15 0.00 0.00 42.46 39.49 2wrq s ILE 98 CO -0.01 0.39 0.12 -0.54 -2.11 0.00 0.00 174.94 172.79 2wrq s LYS 99 N 1.10 1.96 -0.47 3.50 -0.14 -1.17 -4.97 119.74 119.55 2wrq s LYS 99 Ca 0.04 -2.20 0.08 0.00 -1.36 0.00 0.00 55.97 52.53 2wrq s LYS 99 Cb -0.14 -0.68 0.28 0.00 -1.68 0.00 0.00 37.83 35.60 2wrq s LYS 99 CO 0.03 -0.47 0.66 2.41 -0.76 0.00 0.00 175.35 177.22 2wrq n THR 100 N -0.94 0.58 0.00 2.17 -1.04 -1.26 -4.21 114.28 109.58 2wrq n THR 100 Ca -0.07 -4.60 0.00 0.00 -2.04 0.00 0.00 64.05 57.34 2wrq n THR 100 Cb 0.65 -1.61 0.00 0.00 -1.82 0.00 0.00 70.33 67.55 2wrq n THR 100 CO 0.00 0.00 0.00 0.52 -0.64 0.00 0.00 175.07 174.95