#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wdk s ILE 4 N 0.00 4.19 -0.05 -0.18 1.01 -1.16 -3.94 121.20 121.06 2wdk s ILE 4 Ca 0.00 -0.25 0.02 0.00 0.00 0.00 0.00 60.65 60.42 2wdk s ILE 4 Cb 0.00 -2.86 -0.03 0.00 0.01 0.00 0.00 42.46 39.58 2wdk s ILE 4 CO 0.00 0.47 -0.09 -0.60 0.00 0.00 0.00 174.94 174.72 2wdk s ARG 5 N 0.49 2.63 -0.26 2.79 3.52 -1.13 -2.22 118.95 124.77 2wdk s ARG 5 Ca -0.01 -0.62 0.02 0.00 -0.13 0.00 0.00 55.73 54.99 2wdk s ARG 5 Cb -0.14 -2.51 0.06 0.00 -1.56 0.00 0.00 34.95 30.81 2wdk s ARG 5 CO 0.02 0.64 -0.09 0.96 -0.81 0.00 0.00 175.30 176.03 2wdk s ILE 6 N -0.81 1.98 -0.55 4.11 -4.36 -0.27 -3.25 121.20 118.04 2wdk s ILE 6 Ca 0.13 -1.54 -0.22 0.00 -0.26 0.00 0.00 60.65 58.75 2wdk s ILE 6 Cb -0.11 -2.15 0.05 0.00 1.25 0.00 0.00 42.46 41.50 2wdk s ILE 6 CO 0.02 -0.08 0.84 -0.54 0.24 0.00 0.00 174.94 175.42 2wdk s LYS 7 N 1.18 3.24 -0.46 0.37 -0.14 0.48 -2.08 119.74 122.32 2wdk s LYS 7 Ca -0.07 -0.53 -0.11 0.00 -1.36 0.00 0.00 55.97 53.90 2wdk s LYS 7 Cb -0.20 -4.09 0.10 0.00 -1.68 0.00 0.00 37.83 31.97 2wdk s LYS 7 CO -0.06 -1.43 0.34 -0.51 -0.76 0.00 0.00 175.35 172.93 2wdk s LEU 8 N 3.52 5.59 0.41 3.17 1.43 -0.06 -1.67 118.68 131.06 2wdk s LEU 8 Ca 0.24 -1.72 0.08 0.00 -1.03 0.00 0.00 54.13 51.70 2wdk s LEU 8 Cb -0.15 -2.04 -0.01 0.00 0.03 0.00 0.00 46.19 44.01 2wdk s LEU 8 CO 0.16 -0.66 0.44 -0.13 0.23 0.00 0.00 176.35 176.39 2wdk s ARG 9 N 1.44 2.69 0.00 1.70 0.52 -0.57 -0.44 118.95 124.28 2wdk s ARG 9 Ca 0.04 -1.38 0.00 0.00 -0.52 0.00 0.00 55.73 53.87 2wdk s ARG 9 Cb -0.26 -2.55 0.00 0.00 0.52 0.00 0.00 34.95 32.67 2wdk s ARG 9 CO 0.01 -0.18 0.00 0.41 0.02 0.00 0.00 175.30 175.56 2wdk n GLY 10 N -1.65 0.63 0.12 -3.53 0.00 -0.88 -1.03 105.19 98.85 2wdk n GLY 10 Ca 0.04 -0.89 -0.22 0.00 0.00 0.00 0.00 46.02 44.96 2wdk n GLY 10 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 2wdk h PHE 11 N 0.00 0.24 -3.37 1.61 0.05 -1.82 0.25 116.94 113.90 2wdk h PHE 11 Ca 0.00 -0.18 -0.58 0.00 3.82 0.00 0.00 57.97 61.04 2wdk h PHE 11 Cb 0.00 -0.01 -0.07 0.00 2.00 0.00 0.00 35.95 37.87 2wdk h PHE 11 CO 0.00 1.61 0.11 0.34 -0.18 0.00 0.00 178.31 180.19 2wdk s ASP 12 N -6.95 6.84 -0.01 2.17 3.68 -1.26 -4.64 116.67 116.50 2wdk s ASP 12 Ca -0.25 1.02 0.00 0.00 2.13 0.00 0.00 52.55 55.45 2wdk s ASP 12 Cb 0.06 -2.38 0.01 0.00 -1.45 0.00 0.00 42.92 39.16 2wdk s ASP 12 CO 0.68 -0.19 0.82 0.00 0.13 0.00 0.00 175.17 176.61 2wdk n HIS 13 N 4.38 0.04 0.01 -5.34 1.44 -1.26 -2.44 115.22 112.05 2wdk n HIS 13 Ca -0.01 -0.32 0.00 0.00 -2.01 0.00 0.00 57.72 55.38 2wdk n HIS 13 Cb 0.50 -0.20 0.00 0.00 0.12 0.00 0.00 29.99 30.41 2wdk n HIS 13 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 2wdk n LYS 14 N 0.29 0.00 0.13 -1.40 5.02 -1.26 -4.45 118.16 116.49 2wdk n LYS 14 Ca 0.01 0.00 -0.06 0.00 -2.02 0.00 0.00 58.31 56.24 2wdk n LYS 14 Cb 0.42 -0.39 -0.03 0.00 -0.02 0.00 0.00 35.03 35.01 2wdk n LYS 14 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 2wdk h THR 15 N 0.00 0.00 -0.44 -0.18 1.35 -1.98 -1.78 112.91 109.88 2wdk h THR 15 Ca 0.00 -0.37 0.08 0.00 -0.55 0.00 0.00 66.41 65.57 2wdk h THR 15 Cb 0.62 0.00 -0.10 0.00 -1.73 0.00 0.00 68.15 66.95 2wdk h THR 15 CO 0.00 0.00 -0.34 0.25 -0.25 0.00 0.00 175.52 175.18 2wdk h LEU 16 N -0.75 -1.13 -0.01 3.87 7.12 -1.82 -0.42 115.31 122.18 2wdk h LEU 16 Ca -0.04 0.20 0.01 0.00 0.13 0.00 0.00 57.88 58.18 2wdk h LEU 16 Cb 0.29 0.53 -0.01 0.00 -0.53 0.00 0.00 40.66 40.94 2wdk h LEU 16 CO 0.06 -0.32 -0.12 -0.78 -0.13 0.00 0.00 178.44 177.15 2wdk h ASP 17 N -0.24 -0.38 0.15 1.25 3.58 -1.69 -2.24 116.42 116.86 2wdk h ASP 17 Ca 0.18 0.04 -0.01 0.00 0.42 0.00 0.00 57.03 57.67 2wdk h ASP 17 Cb 0.54 0.14 -0.00 0.00 1.72 0.00 0.00 39.33 41.74 2wdk h ASP 17 CO -0.57 -0.12 -0.10 0.00 -2.88 0.00 0.00 179.24 175.58 2wdk h ALA 18 N -1.24 -0.96 -0.86 -0.78 0.00 -1.12 -3.10 119.26 111.20 2wdk h ALA 18 Ca 0.00 -0.05 0.29 0.00 0.00 0.00 0.00 54.91 55.15 2wdk h ALA 18 Cb 0.16 0.22 -0.16 0.00 0.00 0.00 0.00 17.79 18.01 2wdk h ALA 18 CO -0.08 -0.95 0.19 -1.13 0.00 0.00 0.00 179.25 177.28 2wdk n SER 19 N -2.80 0.06 -0.26 0.00 3.41 -0.18 0.24 113.62 114.08 2wdk n SER 19 Ca -0.03 1.45 0.23 0.00 -0.26 0.00 0.00 58.87 60.26 2wdk n SER 19 Cb 0.10 -0.60 0.57 0.00 -0.26 0.00 0.00 64.21 64.02 2wdk n SER 19 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2wdk h ALA 20 N 1.72 2.41 0.00 7.33 0.00 -1.32 0.22 119.26 129.62 2wdk h ALA 20 Ca 0.60 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.53 2wdk h ALA 20 Cb 1.41 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.22 2wdk h ALA 20 CO -0.75 -0.72 0.00 0.94 0.00 0.00 0.00 179.25 178.71 2wdk n GLN 21 N -4.47 0.87 0.02 0.00 7.27 0.65 -2.44 117.38 119.28 2wdk n GLN 21 Ca 0.21 0.00 -0.05 0.00 0.07 0.00 0.00 57.00 57.23 2wdk n GLN 21 Cb 0.84 -1.27 -0.11 0.00 2.41 0.00 0.00 30.24 32.12 2wdk n GLN 21 CO 0.00 0.00 0.00 -0.22 0.07 0.00 0.00 177.06 176.91 2wdk h LYS 22 N 0.00 0.00 0.00 3.69 3.11 -0.65 -3.21 116.57 119.51 2wdk h LYS 22 Ca 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.84 2wdk h LYS 22 Cb 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.23 2wdk h LYS 22 CO 0.00 0.54 -0.45 -0.89 -2.81 0.00 0.00 179.45 175.84 2wdk n ILE 23 N -3.08 0.29 0.16 2.00 5.41 -1.02 -1.19 119.36 121.93 2wdk n ILE 23 Ca -0.10 -0.20 0.04 0.00 1.00 0.00 0.00 62.75 63.49 2wdk n ILE 23 Cb 0.95 -0.15 0.21 0.00 -0.71 0.00 0.00 39.64 39.94 2wdk n ILE 23 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 176.55 177.13 2wdk h VAL 24 N 0.00 0.96 0.00 1.39 2.07 -1.54 -3.28 116.25 115.86 2wdk h VAL 24 Ca 0.00 -1.88 -0.05 0.00 0.82 0.00 0.00 66.70 65.59 2wdk h VAL 24 Cb 0.67 2.15 -0.01 0.00 -1.52 0.00 0.00 31.29 32.58 2wdk h VAL 24 CO 0.00 0.46 -1.55 -0.62 0.02 0.00 0.00 177.57 175.88 2wdk n GLU 25 N -3.44 0.82 -0.14 1.57 1.02 -1.22 -4.35 120.64 114.90 2wdk n GLU 25 Ca 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 57.16 57.07 2wdk n GLU 25 Cb 0.61 -1.26 0.00 0.00 -0.02 0.00 0.00 31.44 30.77 2wdk n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2wdk n ALA 26 N -2.00 2.85 0.00 0.62 0.00 -0.34 -2.65 120.51 118.99 2wdk n ALA 26 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.38 2wdk n ALA 26 Cb 0.42 -1.02 0.00 0.00 0.00 0.00 0.00 19.45 18.85 2wdk n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wdk n ALA 27 N 0.83 1.29 0.07 0.00 0.00 -1.25 -4.60 120.51 116.84 2wdk n ALA 27 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.39 2wdk n ALA 27 Cb 0.47 0.00 0.13 0.00 0.00 0.00 0.00 19.45 20.04 2wdk n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wdk h ARG 28 N 0.00 0.30 -0.00 0.00 3.08 -1.65 -1.67 114.38 114.45 2wdk h ARG 28 Ca 0.00 -0.19 0.00 0.00 0.07 0.00 0.00 59.98 59.86 2wdk h ARG 28 Cb 0.00 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.07 2wdk h ARG 28 CO 0.00 0.78 -0.48 -2.13 -1.07 0.00 0.00 179.97 177.07 2wdk n ARG 29 N -3.92 0.18 -0.30 0.04 0.63 -1.15 -3.88 116.66 108.27 2wdk n ARG 29 Ca -0.02 -0.11 0.08 0.00 -0.92 0.00 0.00 57.85 56.88 2wdk n ARG 29 Cb 0.59 -1.50 0.21 0.00 0.45 0.00 0.00 32.46 32.21 2wdk n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 2wdk n SER 30 N -1.32 3.31 0.00 6.15 3.41 -0.99 -5.02 113.62 119.16 2wdk n SER 30 Ca 0.07 -2.89 0.00 0.00 -0.26 0.00 0.00 58.87 55.79 2wdk n SER 30 Cb 0.34 -0.46 0.00 0.00 -0.26 0.00 0.00 64.21 63.83 2wdk n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2wdk n GLY 31 N -0.65 0.36 2.33 5.00 0.00 -0.66 -2.03 105.19 109.55 2wdk n GLY 31 Ca 0.18 -1.23 -0.06 0.00 0.00 0.00 0.00 46.02 44.92 2wdk n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wdk n ALA 32 N -1.00 2.63 -2.70 4.61 0.00 -1.21 -4.50 120.51 118.33 2wdk n ALA 32 Ca 0.00 -0.20 -0.32 0.00 0.00 0.00 0.00 53.44 52.92 2wdk n ALA 32 Cb 0.00 -0.11 -0.05 0.00 0.00 0.00 0.00 19.45 19.29 2wdk n ALA 32 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 2wdk s GLN 33 N -1.67 3.61 0.30 0.00 -0.21 -1.26 -4.07 119.66 116.35 2wdk s GLN 33 Ca 0.05 -0.10 0.09 0.00 0.02 0.00 0.00 55.36 55.42 2wdk s GLN 33 Cb 0.02 -2.91 -0.06 0.00 1.00 0.00 0.00 33.01 31.06 2wdk s GLN 33 CO 0.09 0.51 -0.11 0.08 -2.12 0.00 0.00 175.29 173.74 2wdk s VAL 34 N -1.58 2.07 -0.25 1.09 1.01 -1.26 -0.84 120.40 120.64 2wdk s VAL 34 Ca 0.38 -2.23 0.01 0.00 0.00 0.00 0.00 61.98 60.14 2wdk s VAL 34 Cb -0.12 -2.46 0.04 0.00 0.00 0.00 0.00 36.38 33.84 2wdk s VAL 34 CO 0.23 -0.31 -0.09 -0.94 0.00 0.00 0.00 175.10 173.99 2wdk s SER 35 N -3.51 4.30 0.18 3.32 1.04 -1.14 -5.00 113.70 112.89 2wdk s SER 35 Ca 0.30 -1.14 -0.11 0.00 0.48 0.00 0.00 55.95 55.48 2wdk s SER 35 Cb 0.01 -1.60 -0.08 0.00 0.10 0.00 0.00 66.02 64.45 2wdk s SER 35 CO 0.14 -0.16 0.09 0.61 0.98 0.00 0.00 173.24 174.90 2wdk n GLY 36 N 4.55 -1.26 3.46 7.32 0.00 -1.26 -3.81 105.19 114.18 2wdk n GLY 36 Ca -0.15 0.03 -0.48 0.00 0.00 0.00 0.00 46.02 45.42 2wdk n GLY 36 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 2wdk n PRO 37 N 0.63 0.93 -3.08 1.61 -0.02 -1.26 -4.80 135.00 129.01 2wdk n PRO 37 Ca 0.06 0.21 -0.41 0.00 -2.02 0.00 0.00 63.50 61.35 2wdk n PRO 37 Cb 0.18 -2.47 -0.06 0.00 -0.02 0.00 0.00 33.50 31.13 2wdk n PRO 37 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 2wdk s ILE 38 N 8.14 4.98 -0.48 4.25 -4.36 0.32 -4.85 121.20 129.21 2wdk s ILE 38 Ca 1.11 1.20 -0.24 0.00 -0.26 0.00 0.00 60.65 62.47 2wdk s ILE 38 Cb -0.82 -3.96 0.03 0.00 1.25 0.00 0.00 42.46 38.96 2wdk s ILE 38 CO 0.46 0.04 0.84 -2.16 0.24 0.00 0.00 174.94 174.36 2wdk s PRO 39 N 2.37 3.40 0.30 0.37 0.04 -1.26 0.14 135.00 140.35 2wdk s PRO 39 Ca 0.28 -0.13 -0.17 0.00 0.04 0.00 0.00 61.00 61.02 2wdk s PRO 39 Cb -0.16 -3.97 -0.09 0.00 0.04 0.00 0.00 34.50 30.33 2wdk s PRO 39 CO 0.09 -1.23 0.75 -0.48 0.04 0.00 0.00 177.00 176.17 2wdk s LEU 40 N 3.49 4.15 0.08 -3.56 2.34 -1.10 -4.96 118.68 119.13 2wdk s LEU 40 Ca 0.31 1.35 -0.32 0.00 0.06 0.00 0.00 54.13 55.52 2wdk s LEU 40 Cb -0.12 -3.95 -0.17 0.00 -0.56 0.00 0.00 46.19 41.39 2wdk s LEU 40 CO 0.22 -0.14 0.77 -0.81 -1.06 0.00 0.00 176.35 175.33 2wdk n PRO 41 N -0.03 0.00 -0.94 1.48 -0.04 -1.26 -4.20 135.00 130.01 2wdk n PRO 41 Ca 0.02 0.00 -0.31 0.00 -0.04 0.00 0.00 63.50 63.17 2wdk n PRO 41 Cb 0.52 -1.19 0.14 0.00 -0.04 0.00 0.00 33.50 32.93 2wdk n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 2wdk s THR 42 N -0.41 2.58 -0.50 0.52 2.01 -1.26 -4.75 115.64 113.81 2wdk s THR 42 Ca 0.74 0.19 0.03 0.00 0.31 0.00 0.00 61.69 62.96 2wdk s THR 42 Cb -1.04 -2.42 0.15 0.00 0.01 0.00 0.00 72.50 69.19 2wdk s THR 42 CO 0.53 -0.25 0.31 -0.13 -0.69 0.00 0.00 174.62 174.39 2wdk s ARG 43 N -4.76 1.59 0.50 4.92 1.81 -0.93 -5.01 118.95 117.08 2wdk s ARG 43 Ca 0.64 -2.40 -0.21 0.00 -1.72 0.00 0.00 55.73 52.04 2wdk s ARG 43 Cb -0.20 -2.59 -0.07 0.00 -0.45 0.00 0.00 34.95 31.64 2wdk s ARG 43 CO 0.57 -1.21 1.13 0.08 -0.68 0.00 0.00 175.30 175.20 2wdk s VAL 44 N -0.17 3.22 -0.35 3.52 1.01 -1.26 -3.13 120.40 123.24 2wdk s VAL 44 Ca 0.21 0.83 0.13 0.00 0.00 0.00 0.00 61.98 63.15 2wdk s VAL 44 Cb -0.17 -3.37 0.45 0.00 0.00 0.00 0.00 36.38 33.29 2wdk s VAL 44 CO -0.06 -0.10 1.04 0.54 0.00 0.00 0.00 175.10 176.52 2wdk n ARG 45 N -0.90 2.20 -0.27 2.72 5.12 -0.91 -4.95 116.66 119.68 2wdk n ARG 45 Ca 0.09 -3.79 -0.24 0.00 -1.93 0.00 0.00 57.85 51.98 2wdk n ARG 45 Cb 0.50 -1.72 0.23 0.00 -1.16 0.00 0.00 32.46 30.31 2wdk n ARG 45 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 2wdk n ARG 46 N -0.32 -3.71 0.00 5.56 1.74 -1.26 -4.10 116.66 114.57 2wdk n ARG 46 Ca 0.22 -1.14 0.00 0.00 -0.77 0.00 0.00 57.85 56.17 2wdk n ARG 46 Cb 0.77 -1.61 0.00 0.00 -1.02 0.00 0.00 32.46 30.60 2wdk n ARG 46 CO 0.00 0.00 0.00 1.97 -1.52 0.00 0.00 177.63 178.08 2wdk n PHE 47 N -5.21 0.00 -2.32 -1.55 1.16 -1.06 -4.93 117.46 103.55 2wdk n PHE 47 Ca 0.11 0.00 -0.29 0.00 -1.87 0.00 0.00 57.45 55.40 2wdk n PHE 47 Cb 0.47 0.00 0.00 0.00 -1.61 0.00 0.00 39.48 38.34 2wdk n PHE 47 CO 0.00 0.00 0.00 0.99 -1.87 0.00 0.00 176.76 175.88 2wdk s THR 48 N 0.00 4.82 -0.29 1.97 2.01 -1.26 -1.88 115.64 121.01 2wdk s THR 48 Ca 0.00 0.50 -0.15 0.00 0.31 0.00 0.00 61.69 62.34 2wdk s THR 48 Cb 0.00 -3.86 0.13 0.00 0.01 0.00 0.00 72.50 68.77 2wdk s THR 48 CO 0.00 -0.97 0.86 0.54 -0.69 0.00 0.00 174.62 174.36 2wdk s VAL 49 N -2.92 -0.15 0.24 3.82 0.11 -1.21 -4.94 120.40 115.34 2wdk s VAL 49 Ca 0.51 0.00 -0.31 0.00 -2.93 0.00 0.00 61.98 59.25 2wdk s VAL 49 Cb -0.11 -1.00 -0.11 0.00 -1.53 0.00 0.00 36.38 33.64 2wdk s VAL 49 CO 0.48 0.00 1.57 0.27 -3.33 0.00 0.00 175.10 174.09 2wdk s ILE 50 N 1.71 2.35 0.00 7.04 -0.00 -1.26 -2.24 121.20 128.80 2wdk s ILE 50 Ca -0.08 0.27 0.00 0.00 -0.00 0.00 0.00 60.65 60.84 2wdk s ILE 50 Cb -0.05 -3.17 0.00 0.00 -0.00 0.00 0.00 42.46 39.23 2wdk s ILE 50 CO -0.17 0.04 0.00 0.54 -0.00 0.00 0.00 174.94 175.34 2wdk n ARG 51 N 2.89 1.63 -0.21 0.37 1.74 -1.26 -4.86 116.66 116.97 2wdk n ARG 51 Ca 0.10 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.18 2wdk n ARG 51 Cb 0.38 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.82 2wdk n ARG 51 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wdk n GLY 52 N 0.61 0.00 0.21 -0.13 0.00 -1.26 -4.80 105.19 99.83 2wdk n GLY 52 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.05 2wdk n GLY 52 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2wdk h PRO 53 N 0.26 0.09 0.00 1.61 0.13 -2.03 -3.41 132.00 128.65 2wdk h PRO 53 Ca 0.00 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 65.10 2wdk h PRO 53 Cb 0.00 -0.01 0.00 0.00 0.13 0.00 0.00 31.00 31.12 2wdk h PRO 53 CO 0.00 0.34 0.00 0.34 -0.23 0.00 0.00 178.00 178.45 2wdk n PHE 54 N -4.21 0.00 -3.14 1.56 7.35 -1.26 -5.07 117.46 112.69 2wdk n PHE 54 Ca -0.02 0.00 0.04 0.00 -0.76 0.00 0.00 57.45 56.72 2wdk n PHE 54 Cb 0.32 0.00 -0.00 0.00 0.35 0.00 0.00 39.48 40.15 2wdk n PHE 54 CO 0.00 0.00 0.00 -1.59 -0.76 0.00 0.00 176.76 174.41 2wdk s LYS 55 N 0.05 0.40 -0.38 -4.13 -2.85 -1.26 -5.00 119.74 106.58 2wdk s LYS 55 Ca 0.00 0.33 0.12 0.00 -1.00 0.00 0.00 55.97 55.42 2wdk s LYS 55 Cb 0.00 0.16 0.37 0.00 -2.06 0.00 0.00 37.83 36.31 2wdk s LYS 55 CO 0.00 -0.73 0.93 0.72 0.10 0.00 0.00 175.35 176.37 2wdk n HIS 56 N 5.19 -0.52 0.00 1.78 8.25 -1.26 -5.03 115.22 123.63 2wdk n HIS 56 Ca 0.07 -3.02 0.00 0.00 -0.26 0.00 0.00 57.72 54.51 2wdk n HIS 56 Cb 0.56 0.24 0.00 0.00 1.12 0.00 0.00 29.99 31.91 2wdk n HIS 56 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 2wdk n LYS 57 N 0.12 0.00 -1.17 -0.41 4.76 -1.26 -4.55 118.16 115.64 2wdk n LYS 57 Ca 0.14 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.58 2wdk n LYS 57 Cb 0.73 -0.45 0.00 0.00 -1.84 0.00 0.00 35.03 33.47 2wdk n LYS 57 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 2wdk n ASP 58 N 0.00 0.03 -3.41 4.39 8.00 -1.26 -4.89 116.55 119.41 2wdk n ASP 58 Ca 0.00 -0.59 -0.17 0.00 0.71 0.00 0.00 54.79 54.75 2wdk n ASP 58 Cb 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 41.12 41.05 2wdk n ASP 58 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 2wdk n SER 59 N -1.74 0.37 -2.90 -2.24 3.41 -1.26 -4.64 113.62 104.62 2wdk n SER 59 Ca 0.00 -0.66 0.00 0.00 -0.26 0.00 0.00 58.87 57.95 2wdk n SER 59 Cb 0.00 -0.82 0.00 0.00 -0.26 0.00 0.00 64.21 63.13 2wdk n SER 59 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2wdk n ARG 60 N -2.81 2.87 -3.39 4.33 1.74 -1.26 -4.70 116.66 113.44 2wdk n ARG 60 Ca -0.15 0.00 0.02 0.00 -0.77 0.00 0.00 57.85 56.95 2wdk n ARG 60 Cb 0.35 0.00 -0.03 0.00 -1.02 0.00 0.00 32.46 31.76 2wdk n ARG 60 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 2wdk s GLU 61 N 0.00 0.53 0.14 5.56 2.12 -0.95 -4.75 118.70 121.35 2wdk s GLU 61 Ca 0.00 1.16 0.05 0.00 0.36 0.00 0.00 54.97 56.53 2wdk s GLU 61 Cb 0.00 0.68 -0.04 0.00 0.26 0.00 0.00 34.13 35.03 2wdk s GLU 61 CO 0.00 -0.37 0.09 -3.38 -0.54 0.00 0.00 175.26 171.06 2wdk s HIS 62 N 2.85 3.10 0.36 5.30 -3.43 -1.26 -3.34 115.29 118.87 2wdk s HIS 62 Ca 0.06 -0.01 0.02 0.00 -0.80 0.00 0.00 55.06 54.33 2wdk s HIS 62 Cb -0.13 -1.53 0.02 0.00 -1.43 0.00 0.00 32.58 29.52 2wdk s HIS 62 CO -0.19 0.52 0.16 1.19 -2.00 0.00 0.00 174.74 174.41 2wdk n PHE 63 N -0.02 -0.21 -3.82 0.38 3.72 -0.79 -4.96 117.46 111.76 2wdk n PHE 63 Ca -0.09 -1.60 -0.11 0.00 -0.05 0.00 0.00 57.45 55.60 2wdk n PHE 63 Cb 0.54 -0.27 -0.08 0.00 -0.94 0.00 0.00 39.48 38.73 2wdk n PHE 63 CO 0.00 0.00 0.00 -1.83 -0.05 0.00 0.00 176.76 174.88 2wdk s GLU 64 N -3.39 0.72 -0.41 -1.08 -1.05 -1.26 -2.56 118.70 109.67 2wdk s GLU 64 Ca 0.12 -0.60 0.04 0.00 -0.15 0.00 0.00 54.97 54.38 2wdk s GLU 64 Cb -0.01 0.30 0.17 0.00 -0.44 0.00 0.00 34.13 34.15 2wdk s GLU 64 CO 0.08 -0.22 0.36 -1.17 0.95 0.00 0.00 175.26 175.26 2wdk s LEU 65 N -2.08 0.93 -0.81 1.83 2.96 -1.26 -4.87 118.68 115.39 2wdk s LEU 65 Ca -0.05 -2.68 -0.25 0.00 -0.22 0.00 0.00 54.13 50.92 2wdk s LEU 65 Cb -0.01 -0.12 0.01 0.00 0.50 0.00 0.00 46.19 46.57 2wdk s LEU 65 CO -0.04 -0.19 1.61 -0.13 -1.32 0.00 0.00 176.35 176.28 2wdk s ARG 66 N 0.41 3.01 -0.55 1.98 0.52 -1.26 -2.14 118.95 120.91 2wdk s ARG 66 Ca 0.29 -0.24 -0.27 0.00 -0.52 0.00 0.00 55.73 54.99 2wdk s ARG 66 Cb -0.02 -4.70 0.03 0.00 0.52 0.00 0.00 34.95 30.78 2wdk s ARG 66 CO -0.14 -2.57 1.13 0.99 0.02 0.00 0.00 175.30 174.73 2wdk s THR 67 N 7.32 4.13 0.66 0.02 2.01 -1.18 -4.63 115.64 123.96 2wdk s THR 67 Ca 0.53 0.83 -0.11 0.00 0.31 0.00 0.00 61.69 63.25 2wdk s THR 67 Cb -0.07 -4.66 -0.02 0.00 0.01 0.00 0.00 72.50 67.76 2wdk s THR 67 CO 0.07 -1.23 1.06 -1.00 -0.69 0.00 0.00 174.62 172.83 2wdk s HIS 68 N 4.65 3.49 -0.08 4.92 3.76 0.86 -2.18 115.29 130.70 2wdk s HIS 68 Ca 0.41 1.20 -0.08 0.00 -0.15 0.00 0.00 55.06 56.44 2wdk s HIS 68 Cb -0.08 -2.86 0.02 0.00 1.11 0.00 0.00 32.58 30.77 2wdk s HIS 68 CO 0.25 -0.90 0.22 -0.80 -0.85 0.00 0.00 174.74 172.66 2wdk s ASN 69 N -4.24 -0.23 -0.19 1.40 0.01 -1.26 -2.07 114.94 108.35 2wdk s ASN 69 Ca 0.56 0.45 -0.05 0.00 -0.71 0.00 0.00 52.86 53.11 2wdk s ASN 69 Cb -0.11 0.45 0.10 0.00 0.41 0.00 0.00 41.25 42.09 2wdk s ASN 69 CO 0.53 -0.08 0.36 -0.60 -1.51 0.00 0.00 177.10 175.80 2wdk s ARG 70 N 0.16 0.28 -0.01 -0.60 3.52 0.41 -2.69 118.95 120.03 2wdk s ARG 70 Ca -0.00 0.79 -0.02 0.00 -0.13 0.00 0.00 55.73 56.37 2wdk s ARG 70 Cb -0.02 -0.06 -0.04 0.00 -1.56 0.00 0.00 34.95 33.28 2wdk s ARG 70 CO -0.00 -0.39 0.14 -1.17 -0.81 0.00 0.00 175.30 173.07 2wdk s LEU 71 N 2.53 4.18 -0.01 -0.88 2.96 0.36 -0.88 118.68 126.95 2wdk s LEU 71 Ca 0.03 0.27 -0.08 0.00 -0.22 0.00 0.00 54.13 54.13 2wdk s LEU 71 Cb -0.13 -2.48 0.00 0.00 0.50 0.00 0.00 46.19 44.09 2wdk s LEU 71 CO -0.13 0.27 0.16 -0.69 -1.32 0.00 0.00 176.35 174.64 2wdk s VAL 72 N -1.27 0.07 0.35 1.68 1.01 -0.88 0.12 120.40 121.47 2wdk s VAL 72 Ca 0.25 -0.59 0.04 0.00 0.00 0.00 0.00 61.98 61.68 2wdk s VAL 72 Cb -0.12 -0.43 -0.06 0.00 0.00 0.00 0.00 36.38 35.76 2wdk s VAL 72 CO 0.17 -0.33 0.05 -1.81 0.00 0.00 0.00 175.10 173.18 2wdk s ASP 73 N -1.21 2.73 -0.10 3.32 1.01 -1.25 -1.11 116.67 120.05 2wdk s ASP 73 Ca -0.13 -1.39 -0.06 0.00 0.71 0.00 0.00 52.55 51.67 2wdk s ASP 73 Cb -0.07 -0.12 0.04 0.00 1.01 0.00 0.00 42.92 43.78 2wdk s ASP 73 CO 0.02 -0.59 0.25 0.27 0.21 0.00 0.00 175.17 175.32 2wdk s ILE 74 N -3.17 -0.02 0.00 0.77 -4.36 -0.94 -2.88 121.20 110.60 2wdk s ILE 74 Ca 0.35 0.09 0.00 0.00 -0.26 0.00 0.00 60.65 60.83 2wdk s ILE 74 Cb 0.09 -0.37 0.00 0.00 1.25 0.00 0.00 42.46 43.43 2wdk s ILE 74 CO 0.16 0.04 0.05 2.30 0.24 0.00 0.00 174.94 177.73 2wdk n ILE 75 N 3.74 0.00 -3.11 8.37 -5.35 -0.02 0.38 119.36 123.36 2wdk n ILE 75 Ca -0.20 0.25 -0.45 0.00 -0.27 0.00 0.00 62.75 62.07 2wdk n ILE 75 Cb 0.55 -0.64 -0.04 0.00 -1.74 0.00 0.00 39.64 37.77 2wdk n ILE 75 CO 0.00 0.00 0.00 0.21 -1.76 0.00 0.00 176.55 175.00 2wdk s ASN 76 N -1.70 6.24 -0.93 7.28 2.47 -1.26 -1.60 114.94 125.44 2wdk s ASN 76 Ca 0.00 -1.54 -0.24 0.00 0.42 0.00 0.00 52.86 51.50 2wdk s ASN 76 Cb 0.00 -2.30 -0.02 0.00 -1.45 0.00 0.00 41.25 37.47 2wdk s ASN 76 CO 0.00 -1.09 1.81 -2.16 -3.72 0.00 0.00 177.10 171.95 2wdk s PRO 77 N 2.56 2.83 0.00 0.43 0.04 -1.26 -3.36 135.00 136.24 2wdk s PRO 77 Ca 0.13 -0.50 0.00 0.00 0.04 0.00 0.00 61.00 60.67 2wdk s PRO 77 Cb -0.22 -5.14 0.00 0.00 0.04 0.00 0.00 34.50 29.18 2wdk s PRO 77 CO 0.04 -3.06 0.00 0.27 0.04 0.00 0.00 177.00 174.29 2wdk n ASN 78 N 12.62 0.00 -0.04 6.66 6.94 -1.26 -4.96 115.26 135.22 2wdk n ASN 78 Ca 0.38 0.00 0.03 0.00 -0.02 0.00 0.00 54.58 54.97 2wdk n ASN 78 Cb 0.48 0.00 -0.16 0.00 -2.36 0.00 0.00 39.78 37.74 2wdk n ASN 78 CO 0.00 0.00 0.00 0.54 -1.03 0.00 0.00 177.26 176.77 2wdk n ARG 79 N 0.00 0.67 0.24 -3.83 5.12 -1.26 -3.68 116.66 113.92 2wdk n ARG 79 Ca 0.00 -0.11 0.12 0.00 -1.93 0.00 0.00 57.85 55.93 2wdk n ARG 79 Cb 0.00 -1.54 0.60 0.00 -1.16 0.00 0.00 32.46 30.36 2wdk n ARG 79 CO 0.00 0.00 0.00 -0.22 -1.93 0.00 0.00 177.63 175.48 2wdk h LYS 80 N 0.00 0.00 0.00 5.56 3.11 -1.97 -3.17 116.57 120.10 2wdk h LYS 80 Ca -0.20 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.64 2wdk h LYS 80 Cb 1.47 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.70 2wdk h LYS 80 CO 0.01 0.17 -0.33 1.79 -2.81 0.00 0.00 179.45 178.28 2wdk h THR 81 N 0.00 0.00 -1.15 1.00 1.35 -1.57 -2.92 112.91 109.62 2wdk h THR 81 Ca -0.00 -0.98 0.33 0.00 -0.55 0.00 0.00 66.41 65.21 2wdk h THR 81 Cb 0.56 0.00 -0.05 0.00 -1.73 0.00 0.00 68.15 66.93 2wdk h THR 81 CO 0.02 0.00 1.01 0.40 -0.25 0.00 0.00 175.52 176.70 2wdk h ILE 82 N -0.98 0.19 0.11 6.82 1.08 -1.64 0.84 117.51 123.92 2wdk h ILE 82 Ca 0.00 0.00 -0.37 0.00 -0.39 0.00 0.00 64.86 64.10 2wdk h ILE 82 Cb 0.33 0.24 -0.02 0.00 -3.07 0.00 0.00 36.82 34.30 2wdk h ILE 82 CO 0.00 0.00 -2.05 1.21 -0.69 0.00 0.00 178.15 176.62 2wdk n GLU 83 N -3.74 0.75 0.27 2.37 2.13 -1.20 -2.64 120.64 118.59 2wdk n GLU 83 Ca 0.25 0.25 0.18 0.00 0.66 0.00 0.00 57.16 58.50 2wdk n GLU 83 Cb 1.38 -1.69 0.97 0.00 0.27 0.00 0.00 31.44 32.37 2wdk n GLU 83 CO 0.00 0.00 0.00 0.37 -0.41 0.00 0.00 177.13 177.09 2wdk h GLN 84 N 0.06 0.00 0.00 5.31 5.75 0.82 -3.31 115.11 123.74 2wdk h GLN 84 Ca -0.44 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.06 2wdk h GLN 84 Cb 2.02 0.00 0.00 0.00 1.07 0.00 0.00 27.48 30.57 2wdk h GLN 84 CO 0.07 0.00 0.00 1.28 -2.65 0.00 0.00 178.83 177.53 2wdk n LEU 85 N -2.76 0.00 0.00 -2.39 4.77 -0.14 -4.53 117.00 111.95 2wdk n LEU 85 Ca -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.96 2wdk n LEU 85 Cb 0.07 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.16 2wdk n LEU 85 CO 0.16 -0.38 0.00 0.80 -1.33 0.00 0.00 177.39 176.64 2wdk n MET 86 N -2.14 0.00 -0.00 3.23 1.56 -1.08 0.82 117.12 119.51 2wdk n MET 86 Ca 0.00 0.00 0.06 0.00 -0.27 0.00 0.00 57.70 57.49 2wdk n MET 86 Cb 0.00 0.00 -0.07 0.00 2.15 0.00 0.00 33.22 35.30 2wdk n MET 86 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 2wdk n THR 87 N -3.76 0.00 -2.19 1.12 -2.24 -1.26 -4.67 114.28 101.28 2wdk n THR 87 Ca 0.00 -0.22 -0.41 0.00 -2.27 0.00 0.00 64.05 61.15 2wdk n THR 87 Cb 0.00 0.93 0.00 0.00 -2.10 0.00 0.00 70.33 69.16 2wdk n THR 87 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 2wdk n LEU 88 N -1.34 7.55 -4.85 3.22 7.94 0.24 -4.97 117.00 124.78 2wdk n LEU 88 Ca 0.02 -4.89 -0.32 0.00 -1.11 0.00 0.00 56.01 49.71 2wdk n LEU 88 Cb 0.20 -1.37 -0.05 0.00 0.53 0.00 0.00 43.42 42.73 2wdk n LEU 88 CO 0.25 1.86 0.46 -1.81 -1.11 0.00 0.00 177.39 177.04 2wdk s ASP 89 N 0.23 6.72 -0.21 1.96 1.01 -1.24 -4.65 116.67 120.49 2wdk s ASP 89 Ca 0.48 1.30 0.13 0.00 0.71 0.00 0.00 52.55 55.17 2wdk s ASP 89 Cb 0.15 -2.39 0.33 0.00 1.01 0.00 0.00 42.92 42.03 2wdk s ASP 89 CO -0.06 -0.29 1.30 0.18 0.21 0.00 0.00 175.17 176.51 2wdk n LEU 90 N -0.69 -0.55 -4.69 1.23 4.32 -1.26 -5.12 117.00 110.23 2wdk n LEU 90 Ca 0.04 -2.77 -0.42 0.00 -0.02 0.00 0.00 56.01 52.83 2wdk n LEU 90 Cb 0.53 0.13 -0.03 0.00 -1.62 0.00 0.00 43.42 42.44 2wdk n LEU 90 CO 0.43 1.42 0.76 -2.16 -1.22 0.00 0.00 177.39 176.61 2wdk s PRO 91 N -0.66 4.46 -0.12 3.23 0.04 -1.26 -4.97 135.00 135.73 2wdk s PRO 91 Ca 0.13 1.40 -0.10 0.00 0.04 0.00 0.00 61.00 62.47 2wdk s PRO 91 Cb 0.31 -3.52 -0.09 0.00 0.04 0.00 0.00 34.50 31.24 2wdk s PRO 91 CO -0.09 -0.23 0.25 0.00 0.04 0.00 0.00 177.00 176.97 2wdk h THR 92 N 5.00 0.61 0.00 1.26 1.03 -2.00 -3.43 112.91 115.38 2wdk h THR 92 Ca -0.34 -1.46 0.00 0.00 -0.01 0.00 0.00 66.41 64.59 2wdk h THR 92 Cb 1.17 1.15 0.00 0.00 -1.07 0.00 0.00 68.15 69.40 2wdk h THR 92 CO 0.82 0.21 0.00 0.61 -0.01 0.00 0.00 175.52 177.15 2wdk n GLY 93 N 1.71 -1.44 3.87 2.99 0.00 -1.26 -5.10 105.19 105.96 2wdk n GLY 93 Ca -0.04 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.67 2wdk n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wdk s VAL 94 N 0.00 4.82 -0.07 1.61 1.01 -1.26 -4.63 120.40 121.88 2wdk s VAL 94 Ca 0.00 0.58 0.03 0.00 0.00 0.00 0.00 61.98 62.59 2wdk s VAL 94 Cb 0.00 -3.69 -0.02 0.00 0.00 0.00 0.00 36.38 32.67 2wdk s VAL 94 CO 0.00 -0.36 -0.16 -0.70 0.00 0.00 0.00 175.10 173.89 2wdk s GLU 95 N -3.48 2.67 -0.01 2.72 2.56 -0.20 -4.86 118.70 118.10 2wdk s GLU 95 Ca 0.50 -0.73 0.07 0.00 0.00 0.00 0.00 54.97 54.82 2wdk s GLU 95 Cb -0.10 -2.39 -0.02 0.00 2.00 0.00 0.00 34.13 33.62 2wdk s GLU 95 CO 0.27 0.51 -0.23 0.96 -0.56 0.00 0.00 175.26 176.20 2wdk s ILE 96 N -0.44 1.85 -0.04 -3.70 -0.00 -1.26 -1.50 121.20 116.10 2wdk s ILE 96 Ca 0.05 -1.04 -0.01 0.00 -0.00 0.00 0.00 60.65 59.65 2wdk s ILE 96 Cb -0.12 -1.54 0.03 0.00 -0.00 0.00 0.00 42.46 40.83 2wdk s ILE 96 CO 0.02 0.49 0.07 -1.61 -0.00 0.00 0.00 174.94 173.90 2wdk s GLU 97 N -0.64 -0.01 -0.04 0.37 0.41 -0.67 -5.00 118.70 113.11 2wdk s GLU 97 Ca 0.09 0.27 0.01 0.00 -0.41 0.00 0.00 54.97 54.93 2wdk s GLU 97 Cb -0.09 -0.26 0.02 0.00 -1.78 0.00 0.00 34.13 32.02 2wdk s GLU 97 CO -0.00 -0.19 -0.05 0.42 -0.49 0.00 0.00 175.26 174.95 2wdk s ILE 98 N 1.28 0.53 0.29 -1.63 1.09 -1.26 -0.39 121.20 121.11 2wdk s ILE 98 Ca -0.07 -0.13 0.04 0.00 -1.10 0.00 0.00 60.65 59.39 2wdk s ILE 98 Cb -0.13 -0.55 -0.04 0.00 -1.06 0.00 0.00 42.46 40.69 2wdk s ILE 98 CO -0.04 0.22 0.19 -0.54 -0.10 0.00 0.00 174.94 174.67 2wdk s LYS 99 N 0.86 1.57 0.21 2.79 -0.14 -1.20 -5.04 119.74 118.79 2wdk s LYS 99 Ca -0.12 -1.89 -0.23 0.00 -1.36 0.00 0.00 55.97 52.37 2wdk s LYS 99 Cb -0.14 0.09 0.05 0.00 -1.68 0.00 0.00 37.83 36.15 2wdk s LYS 99 CO 0.00 -0.50 0.71 0.95 -0.76 0.00 0.00 175.35 175.75 2wdk s THR 100 N -3.66 0.00 0.00 2.17 -4.23 -1.26 -2.83 115.64 105.83 2wdk s THR 100 Ca 0.37 -0.57 0.00 0.00 -1.18 0.00 0.00 61.69 60.31 2wdk s THR 100 Cb 0.04 -1.60 0.00 0.00 1.34 0.00 0.00 72.50 72.28 2wdk s THR 100 CO 0.19 0.00 0.00 1.33 -0.54 0.00 0.00 174.62 175.60