#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wdm s ILE 4 N 0.00 4.18 -0.06 -0.18 1.01 -1.16 -3.92 121.20 121.07 2wdm s ILE 4 Ca 0.00 -0.25 0.02 0.00 0.00 0.00 0.00 60.65 60.42 2wdm s ILE 4 Cb 0.00 -2.86 -0.03 0.00 0.01 0.00 0.00 42.46 39.58 2wdm s ILE 4 CO 0.00 0.47 -0.11 -0.60 0.00 0.00 0.00 174.94 174.71 2wdm s ARG 5 N 0.46 2.65 -0.26 2.79 3.52 -1.12 -2.21 118.95 124.77 2wdm s ARG 5 Ca -0.01 -0.62 0.03 0.00 -0.13 0.00 0.00 55.73 54.99 2wdm s ARG 5 Cb -0.14 -2.49 0.06 0.00 -1.56 0.00 0.00 34.95 30.83 2wdm s ARG 5 CO 0.02 0.63 -0.10 0.96 -0.81 0.00 0.00 175.30 176.00 2wdm s ILE 6 N -0.73 2.09 -0.54 4.11 -4.36 -0.35 -3.21 121.20 118.20 2wdm s ILE 6 Ca 0.11 -1.60 -0.22 0.00 -0.26 0.00 0.00 60.65 58.68 2wdm s ILE 6 Cb -0.11 -2.22 0.05 0.00 1.25 0.00 0.00 42.46 41.43 2wdm s ILE 6 CO 0.01 -0.05 0.82 -0.54 0.24 0.00 0.00 174.94 175.42 2wdm s LYS 7 N 1.14 3.24 -0.46 0.37 -0.14 0.71 -2.14 119.74 122.46 2wdm s LYS 7 Ca -0.08 -0.52 -0.10 0.00 -1.36 0.00 0.00 55.97 53.90 2wdm s LYS 7 Cb -0.20 -4.08 0.10 0.00 -1.68 0.00 0.00 37.83 31.98 2wdm s LYS 7 CO -0.05 -1.40 0.34 -0.51 -0.76 0.00 0.00 175.35 172.97 2wdm s LEU 8 N 3.45 5.58 0.41 3.17 1.43 -0.14 -1.61 118.68 130.97 2wdm s LEU 8 Ca 0.24 -1.73 0.08 0.00 -1.03 0.00 0.00 54.13 51.69 2wdm s LEU 8 Cb -0.15 -2.04 -0.01 0.00 0.03 0.00 0.00 46.19 44.02 2wdm s LEU 8 CO 0.16 -0.66 0.45 -0.13 0.23 0.00 0.00 176.35 176.40 2wdm s ARG 9 N 1.43 2.68 0.00 1.70 0.52 -0.56 -0.36 118.95 124.36 2wdm s ARG 9 Ca 0.04 -1.39 0.00 0.00 -0.52 0.00 0.00 55.73 53.86 2wdm s ARG 9 Cb -0.25 -2.55 0.00 0.00 0.52 0.00 0.00 34.95 32.67 2wdm s ARG 9 CO 0.01 -0.20 0.00 0.41 0.02 0.00 0.00 175.30 175.54 2wdm n GLY 10 N -1.66 0.67 0.12 -3.53 0.00 -0.92 -1.03 105.19 98.85 2wdm n GLY 10 Ca 0.05 -0.88 -0.22 0.00 0.00 0.00 0.00 46.02 44.97 2wdm n GLY 10 CO 0.00 0.00 0.00 0.74 0.00 0.00 0.00 173.32 174.06 2wdm h PHE 11 N 0.00 0.32 -3.38 1.61 0.05 -1.82 0.21 116.94 113.93 2wdm h PHE 11 Ca 0.00 -0.24 -0.58 0.00 3.82 0.00 0.00 57.97 60.98 2wdm h PHE 11 Cb 0.00 -0.01 -0.08 0.00 2.00 0.00 0.00 35.95 37.86 2wdm h PHE 11 CO 0.00 1.64 0.06 0.34 -0.18 0.00 0.00 178.31 180.17 2wdm s ASP 12 N -6.99 6.78 -0.00 2.17 3.68 -1.26 -4.64 116.67 116.41 2wdm s ASP 12 Ca -0.24 0.94 0.00 0.00 2.13 0.00 0.00 52.55 55.39 2wdm s ASP 12 Cb 0.06 -2.36 0.01 0.00 -1.45 0.00 0.00 42.92 39.18 2wdm s ASP 12 CO 0.71 -0.17 0.83 0.00 0.13 0.00 0.00 175.17 176.67 2wdm n HIS 13 N 4.37 0.03 0.01 -5.34 1.44 -1.26 -2.40 115.22 112.07 2wdm n HIS 13 Ca -0.02 -0.33 0.00 0.00 -2.01 0.00 0.00 57.72 55.36 2wdm n HIS 13 Cb 0.51 -0.20 0.00 0.00 0.12 0.00 0.00 29.99 30.41 2wdm n HIS 13 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 2wdm n LYS 14 N 0.31 0.00 0.12 -1.40 5.02 -1.26 -4.46 118.16 116.48 2wdm n LYS 14 Ca 0.01 0.00 -0.05 0.00 -2.02 0.00 0.00 58.31 56.24 2wdm n LYS 14 Cb 0.42 -0.38 -0.02 0.00 -0.02 0.00 0.00 35.03 35.03 2wdm n LYS 14 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 2wdm h THR 15 N 0.00 0.00 -0.48 -0.18 1.35 -1.98 -1.62 112.91 110.00 2wdm h THR 15 Ca 0.00 -0.37 0.09 0.00 -0.55 0.00 0.00 66.41 65.58 2wdm h THR 15 Cb 0.63 0.00 -0.10 0.00 -1.73 0.00 0.00 68.15 66.95 2wdm h THR 15 CO 0.00 0.00 -0.31 0.25 -0.25 0.00 0.00 175.52 175.21 2wdm h LEU 16 N -0.71 -1.05 0.01 3.87 7.12 -1.81 -0.39 115.31 122.36 2wdm h LEU 16 Ca -0.03 0.20 0.00 0.00 0.13 0.00 0.00 57.88 58.18 2wdm h LEU 16 Cb 0.26 0.51 -0.01 0.00 -0.53 0.00 0.00 40.66 40.89 2wdm h LEU 16 CO 0.06 -0.30 -0.13 -0.78 -0.13 0.00 0.00 178.44 177.15 2wdm h ASP 17 N -0.20 -0.40 0.23 1.25 3.58 -1.68 -2.32 116.42 116.88 2wdm h ASP 17 Ca 0.20 0.04 -0.01 0.00 0.42 0.00 0.00 57.03 57.69 2wdm h ASP 17 Cb 0.53 0.15 -0.00 0.00 1.72 0.00 0.00 39.33 41.73 2wdm h ASP 17 CO -0.59 -0.13 -0.15 0.00 -2.88 0.00 0.00 179.24 175.49 2wdm h ALA 18 N -1.27 -1.01 -0.88 -0.78 0.00 -1.08 -3.13 119.26 111.11 2wdm h ALA 18 Ca 0.00 -0.07 0.28 0.00 0.00 0.00 0.00 54.91 55.11 2wdm h ALA 18 Cb 0.18 0.26 -0.16 0.00 0.00 0.00 0.00 17.79 18.07 2wdm h ALA 18 CO -0.08 -0.99 0.14 -1.13 0.00 0.00 0.00 179.25 177.18 2wdm n SER 19 N -3.13 0.00 -0.28 0.00 3.41 -0.17 0.20 113.62 113.65 2wdm n SER 19 Ca -0.04 1.49 0.24 0.00 -0.26 0.00 0.00 58.87 60.30 2wdm n SER 19 Cb 0.15 -0.59 0.58 0.00 -0.26 0.00 0.00 64.21 64.08 2wdm n SER 19 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2wdm h ALA 20 N 1.77 2.44 0.00 7.33 0.00 -1.35 0.24 119.26 129.69 2wdm h ALA 20 Ca 0.59 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.52 2wdm h ALA 20 Cb 1.34 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.15 2wdm h ALA 20 CO -0.79 -0.78 0.00 0.94 0.00 0.00 0.00 179.25 178.61 2wdm n GLN 21 N -4.48 0.88 0.02 0.00 7.27 0.53 -2.43 117.38 119.16 2wdm n GLN 21 Ca 0.23 0.00 -0.05 0.00 0.07 0.00 0.00 57.00 57.25 2wdm n GLN 21 Cb 0.89 -1.25 -0.11 0.00 2.41 0.00 0.00 30.24 32.18 2wdm n GLN 21 CO 0.00 0.00 0.00 -0.22 0.07 0.00 0.00 177.06 176.91 2wdm h LYS 22 N 0.00 0.00 0.00 3.69 3.11 -0.61 -3.21 116.57 119.55 2wdm h LYS 22 Ca 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.84 2wdm h LYS 22 Cb 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.23 2wdm h LYS 22 CO 0.00 0.52 -0.48 -0.89 -2.81 0.00 0.00 179.45 175.78 2wdm n ILE 23 N -3.07 0.41 0.18 2.00 5.41 -1.02 -1.20 119.36 122.07 2wdm n ILE 23 Ca -0.10 -0.28 0.05 0.00 1.00 0.00 0.00 62.75 63.42 2wdm n ILE 23 Cb 0.95 -0.23 0.28 0.00 -0.71 0.00 0.00 39.64 39.92 2wdm n ILE 23 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 176.55 177.13 2wdm h VAL 24 N 0.00 0.92 0.00 1.39 2.07 -1.54 -3.24 116.25 115.84 2wdm h VAL 24 Ca 0.00 -1.69 -0.04 0.00 0.82 0.00 0.00 66.70 65.79 2wdm h VAL 24 Cb 0.74 2.03 -0.01 0.00 -1.52 0.00 0.00 31.29 32.53 2wdm h VAL 24 CO 0.00 0.41 -1.52 -0.62 0.02 0.00 0.00 177.57 175.86 2wdm n GLU 25 N -3.49 0.81 -0.14 1.57 1.02 -1.22 -4.34 120.64 114.84 2wdm n GLU 25 Ca 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 57.16 57.07 2wdm n GLU 25 Cb 0.55 -1.25 0.00 0.00 -0.02 0.00 0.00 31.44 30.73 2wdm n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2wdm n ALA 26 N -1.98 2.86 0.00 0.62 0.00 -0.34 -2.60 120.51 119.08 2wdm n ALA 26 Ca -0.05 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.39 2wdm n ALA 26 Cb 0.40 -1.02 0.00 0.00 0.00 0.00 0.00 19.45 18.83 2wdm n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wdm n ALA 27 N 0.83 1.26 0.08 0.00 0.00 -1.25 -4.61 120.51 116.81 2wdm n ALA 27 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.39 2wdm n ALA 27 Cb 0.47 0.00 0.13 0.00 0.00 0.00 0.00 19.45 20.05 2wdm n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wdm h ARG 28 N 0.00 0.28 -0.00 0.00 3.08 -1.65 -1.65 114.38 114.44 2wdm h ARG 28 Ca 0.00 -0.18 0.00 0.00 0.07 0.00 0.00 59.98 59.87 2wdm h ARG 28 Cb 0.00 0.02 0.00 0.00 0.08 0.00 0.00 29.97 30.07 2wdm h ARG 28 CO 0.00 0.76 -0.49 -2.13 -1.07 0.00 0.00 179.97 177.05 2wdm n ARG 29 N -3.91 0.21 -0.30 0.04 0.63 -1.14 -3.89 116.66 108.29 2wdm n ARG 29 Ca -0.02 -0.13 0.08 0.00 -0.92 0.00 0.00 57.85 56.86 2wdm n ARG 29 Cb 0.59 -1.50 0.21 0.00 0.45 0.00 0.00 32.46 32.21 2wdm n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 2wdm n SER 30 N -1.28 3.30 0.00 6.15 3.41 -0.98 -5.02 113.62 119.19 2wdm n SER 30 Ca 0.07 -2.89 0.00 0.00 -0.26 0.00 0.00 58.87 55.79 2wdm n SER 30 Cb 0.34 -0.46 0.00 0.00 -0.26 0.00 0.00 64.21 63.83 2wdm n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2wdm n GLY 31 N -0.65 0.37 2.39 5.00 0.00 -0.66 -2.01 105.19 109.63 2wdm n GLY 31 Ca 0.18 -1.22 -0.04 0.00 0.00 0.00 0.00 46.02 44.95 2wdm n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wdm n ALA 32 N -1.00 3.24 -2.72 4.61 0.00 -1.22 -4.51 120.51 118.92 2wdm n ALA 32 Ca 0.00 -0.14 -0.32 0.00 0.00 0.00 0.00 53.44 52.98 2wdm n ALA 32 Cb 0.00 -0.08 -0.05 0.00 0.00 0.00 0.00 19.45 19.33 2wdm n ALA 32 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 2wdm s GLN 33 N -1.72 3.60 0.31 0.00 -0.21 -1.26 -4.09 119.66 116.29 2wdm s GLN 33 Ca 0.04 -0.12 0.09 0.00 0.02 0.00 0.00 55.36 55.39 2wdm s GLN 33 Cb 0.01 -2.93 -0.06 0.00 1.00 0.00 0.00 33.01 31.03 2wdm s GLN 33 CO 0.06 0.53 -0.10 0.08 -2.12 0.00 0.00 175.29 173.74 2wdm s VAL 34 N -1.55 2.09 -0.26 1.09 1.01 -1.26 -0.92 120.40 120.60 2wdm s VAL 34 Ca 0.37 -2.21 0.01 0.00 0.00 0.00 0.00 61.98 60.15 2wdm s VAL 34 Cb -0.13 -2.51 0.05 0.00 0.00 0.00 0.00 36.38 33.79 2wdm s VAL 34 CO 0.23 -0.28 -0.09 -0.94 0.00 0.00 0.00 175.10 174.03 2wdm s SER 35 N -3.53 4.34 0.16 3.32 1.04 -1.12 -5.00 113.70 112.92 2wdm s SER 35 Ca 0.31 -1.17 -0.11 0.00 0.48 0.00 0.00 55.95 55.46 2wdm s SER 35 Cb 0.02 -1.60 -0.08 0.00 0.10 0.00 0.00 66.02 64.46 2wdm s SER 35 CO 0.15 -0.17 0.11 0.61 0.98 0.00 0.00 173.24 174.92 2wdm n GLY 36 N 4.54 -1.17 3.46 7.32 0.00 -1.26 -3.79 105.19 114.30 2wdm n GLY 36 Ca -0.15 0.05 -0.48 0.00 0.00 0.00 0.00 46.02 45.44 2wdm n GLY 36 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 2wdm n PRO 37 N 0.59 0.93 -3.08 1.61 -0.02 -1.26 -4.80 135.00 128.98 2wdm n PRO 37 Ca 0.06 0.22 -0.41 0.00 -2.02 0.00 0.00 63.50 61.35 2wdm n PRO 37 Cb 0.17 -2.46 -0.06 0.00 -0.02 0.00 0.00 33.50 31.13 2wdm n PRO 37 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 2wdm s ILE 38 N 8.10 4.97 -0.49 4.25 -4.36 0.38 -4.84 121.20 129.20 2wdm s ILE 38 Ca 1.11 1.21 -0.24 0.00 -0.26 0.00 0.00 60.65 62.47 2wdm s ILE 38 Cb -0.83 -3.96 0.03 0.00 1.25 0.00 0.00 42.46 38.95 2wdm s ILE 38 CO 0.46 0.02 0.87 -2.16 0.24 0.00 0.00 174.94 174.38 2wdm s PRO 39 N 2.48 3.41 0.30 0.37 0.04 -1.26 0.15 135.00 140.49 2wdm s PRO 39 Ca 0.28 -0.09 -0.17 0.00 0.04 0.00 0.00 61.00 61.05 2wdm s PRO 39 Cb -0.15 -3.97 -0.09 0.00 0.04 0.00 0.00 34.50 30.32 2wdm s PRO 39 CO 0.09 -1.27 0.76 -0.48 0.04 0.00 0.00 177.00 176.14 2wdm s LEU 40 N 3.62 4.15 0.08 -3.56 2.34 -1.14 -4.96 118.68 119.21 2wdm s LEU 40 Ca 0.32 1.38 -0.32 0.00 0.06 0.00 0.00 54.13 55.57 2wdm s LEU 40 Cb -0.12 -3.96 -0.17 0.00 -0.56 0.00 0.00 46.19 41.38 2wdm s LEU 40 CO 0.22 -0.14 0.75 -0.81 -1.06 0.00 0.00 176.35 175.32 2wdm n PRO 41 N -0.01 0.00 -0.92 1.48 -0.04 -1.26 -4.22 135.00 130.03 2wdm n PRO 41 Ca 0.02 0.00 -0.31 0.00 -0.04 0.00 0.00 63.50 63.17 2wdm n PRO 41 Cb 0.52 -1.17 0.14 0.00 -0.04 0.00 0.00 33.50 32.96 2wdm n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 2wdm s THR 42 N -0.41 2.54 -0.50 0.52 2.01 -1.26 -4.76 115.64 113.77 2wdm s THR 42 Ca 0.72 0.18 0.03 0.00 0.31 0.00 0.00 61.69 62.93 2wdm s THR 42 Cb -1.02 -2.40 0.15 0.00 0.01 0.00 0.00 72.50 69.24 2wdm s THR 42 CO 0.52 -0.23 0.31 -0.13 -0.69 0.00 0.00 174.62 174.40 2wdm s ARG 43 N -4.75 1.57 0.51 4.92 1.81 -0.94 -5.01 118.95 117.06 2wdm s ARG 43 Ca 0.65 -2.39 -0.21 0.00 -1.72 0.00 0.00 55.73 52.06 2wdm s ARG 43 Cb -0.21 -2.55 -0.07 0.00 -0.45 0.00 0.00 34.95 31.67 2wdm s ARG 43 CO 0.58 -1.22 1.13 0.08 -0.68 0.00 0.00 175.30 175.19 2wdm s VAL 44 N -0.17 3.23 -0.35 3.52 1.01 -1.26 -3.18 120.40 123.20 2wdm s VAL 44 Ca 0.21 0.81 0.13 0.00 0.00 0.00 0.00 61.98 63.14 2wdm s VAL 44 Cb -0.16 -3.35 0.45 0.00 0.00 0.00 0.00 36.38 33.32 2wdm s VAL 44 CO -0.07 -0.12 1.04 0.54 0.00 0.00 0.00 175.10 176.49 2wdm n ARG 45 N -1.03 2.20 -0.26 2.72 5.12 -0.92 -4.95 116.66 119.54 2wdm n ARG 45 Ca 0.10 -3.79 -0.25 0.00 -1.93 0.00 0.00 57.85 51.98 2wdm n ARG 45 Cb 0.50 -1.71 0.24 0.00 -1.16 0.00 0.00 32.46 30.33 2wdm n ARG 45 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 2wdm n ARG 46 N -0.31 -3.94 0.00 5.56 1.74 -1.26 -4.07 116.66 114.37 2wdm n ARG 46 Ca 0.22 -1.20 0.00 0.00 -0.77 0.00 0.00 57.85 56.10 2wdm n ARG 46 Cb 0.77 -1.68 0.00 0.00 -1.02 0.00 0.00 32.46 30.53 2wdm n ARG 46 CO 0.00 0.00 0.00 1.97 -1.52 0.00 0.00 177.63 178.08 2wdm n PHE 47 N -5.35 0.00 -2.38 -1.55 1.16 -1.07 -4.93 117.46 103.35 2wdm n PHE 47 Ca 0.11 0.00 -0.29 0.00 -1.87 0.00 0.00 57.45 55.40 2wdm n PHE 47 Cb 0.50 0.00 -0.00 0.00 -1.61 0.00 0.00 39.48 38.37 2wdm n PHE 47 CO 0.00 0.00 0.00 0.99 -1.87 0.00 0.00 176.76 175.88 2wdm s THR 48 N 0.00 4.82 -0.29 1.97 2.01 -1.26 -1.85 115.64 121.04 2wdm s THR 48 Ca 0.00 0.51 -0.15 0.00 0.31 0.00 0.00 61.69 62.35 2wdm s THR 48 Cb 0.00 -3.85 0.12 0.00 0.01 0.00 0.00 72.50 68.78 2wdm s THR 48 CO 0.00 -0.92 0.83 0.54 -0.69 0.00 0.00 174.62 174.38 2wdm s VAL 49 N -2.86 -0.13 0.22 3.82 0.11 -1.21 -4.94 120.40 115.40 2wdm s VAL 49 Ca 0.51 0.00 -0.31 0.00 -2.93 0.00 0.00 61.98 59.25 2wdm s VAL 49 Cb -0.11 -1.00 -0.11 0.00 -1.53 0.00 0.00 36.38 33.64 2wdm s VAL 49 CO 0.47 0.00 1.58 0.27 -3.33 0.00 0.00 175.10 174.08 2wdm s ILE 50 N 1.69 2.40 0.00 7.04 -0.00 -1.26 -2.13 121.20 128.94 2wdm s ILE 50 Ca -0.09 0.31 0.00 0.00 -0.00 0.00 0.00 60.65 60.87 2wdm s ILE 50 Cb -0.05 -3.20 0.00 0.00 -0.00 0.00 0.00 42.46 39.21 2wdm s ILE 50 CO -0.18 0.03 0.00 0.54 -0.00 0.00 0.00 174.94 175.34 2wdm n ARG 51 N 3.28 0.96 -0.12 0.37 1.74 -1.26 -4.86 116.66 116.77 2wdm n ARG 51 Ca 0.12 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.20 2wdm n ARG 51 Cb 0.38 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.82 2wdm n ARG 51 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wdm n GLY 52 N 0.21 0.00 0.20 -0.13 0.00 -1.26 -4.80 105.19 99.41 2wdm n GLY 52 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 46.02 46.05 2wdm n GLY 52 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2wdm h PRO 53 N 0.15 0.01 0.00 1.61 0.13 -2.03 -3.41 132.00 128.46 2wdm h PRO 53 Ca 0.00 -0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 2wdm h PRO 53 Cb 0.00 -0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 2wdm h PRO 53 CO 0.00 0.31 0.00 0.34 -0.23 0.00 0.00 178.00 178.42 2wdm n PHE 54 N -4.18 0.00 -3.14 1.56 7.35 -1.26 -5.07 117.46 112.72 2wdm n PHE 54 Ca -0.02 0.00 0.04 0.00 -0.76 0.00 0.00 57.45 56.71 2wdm n PHE 54 Cb 0.35 0.00 -0.00 0.00 0.35 0.00 0.00 39.48 40.18 2wdm n PHE 54 CO 0.00 0.00 0.00 -1.59 -0.76 0.00 0.00 176.76 174.41 2wdm s LYS 55 N 0.06 0.41 -0.38 -4.13 -2.85 -1.26 -5.00 119.74 106.59 2wdm s LYS 55 Ca 0.00 0.32 0.12 0.00 -1.00 0.00 0.00 55.97 55.41 2wdm s LYS 55 Cb 0.00 0.16 0.38 0.00 -2.06 0.00 0.00 37.83 36.31 2wdm s LYS 55 CO 0.00 -0.73 0.93 0.72 0.10 0.00 0.00 175.35 176.36 2wdm n HIS 56 N 5.16 -0.45 0.00 1.78 8.25 -1.26 -5.03 115.22 123.67 2wdm n HIS 56 Ca 0.07 -3.03 0.00 0.00 -0.26 0.00 0.00 57.72 54.50 2wdm n HIS 56 Cb 0.56 0.20 0.00 0.00 1.12 0.00 0.00 29.99 31.87 2wdm n HIS 56 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 2wdm n LYS 57 N 0.11 0.00 -1.39 -0.41 4.76 -1.26 -4.54 118.16 115.43 2wdm n LYS 57 Ca 0.14 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.58 2wdm n LYS 57 Cb 0.73 -0.48 0.00 0.00 -1.84 0.00 0.00 35.03 33.44 2wdm n LYS 57 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 2wdm n ASP 58 N 0.00 0.06 -3.48 4.39 8.00 -1.26 -4.89 116.55 119.37 2wdm n ASP 58 Ca 0.00 -0.69 -0.17 0.00 0.71 0.00 0.00 54.79 54.63 2wdm n ASP 58 Cb 0.00 0.00 -0.05 0.00 -0.02 0.00 0.00 41.12 41.05 2wdm n ASP 58 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 2wdm n SER 59 N -2.04 0.44 -2.85 -2.24 3.41 -1.26 -4.65 113.62 104.43 2wdm n SER 59 Ca 0.00 -0.70 0.00 0.00 -0.26 0.00 0.00 58.87 57.91 2wdm n SER 59 Cb 0.00 -0.87 0.00 0.00 -0.26 0.00 0.00 64.21 63.08 2wdm n SER 59 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2wdm n ARG 60 N -2.94 2.91 -3.39 4.33 1.74 -1.26 -4.70 116.66 113.34 2wdm n ARG 60 Ca -0.17 0.00 0.02 0.00 -0.77 0.00 0.00 57.85 56.93 2wdm n ARG 60 Cb 0.38 0.00 -0.03 0.00 -1.02 0.00 0.00 32.46 31.79 2wdm n ARG 60 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 2wdm s GLU 61 N 0.00 0.53 0.14 5.56 2.12 -0.90 -4.74 118.70 121.40 2wdm s GLU 61 Ca 0.00 1.13 0.05 0.00 0.36 0.00 0.00 54.97 56.51 2wdm s GLU 61 Cb 0.00 0.66 -0.04 0.00 0.26 0.00 0.00 34.13 35.01 2wdm s GLU 61 CO 0.00 -0.37 0.10 -3.38 -0.54 0.00 0.00 175.26 171.07 2wdm s HIS 62 N 2.85 3.12 0.31 5.30 -3.43 -1.26 -3.33 115.29 118.84 2wdm s HIS 62 Ca 0.06 -0.01 0.02 0.00 -0.80 0.00 0.00 55.06 54.33 2wdm s HIS 62 Cb -0.13 -1.53 0.02 0.00 -1.43 0.00 0.00 32.58 29.51 2wdm s HIS 62 CO -0.19 0.52 0.13 1.19 -2.00 0.00 0.00 174.74 174.39 2wdm n PHE 63 N -0.08 -0.23 -3.81 0.38 3.72 -0.77 -4.96 117.46 111.70 2wdm n PHE 63 Ca -0.09 -1.41 -0.11 0.00 -0.05 0.00 0.00 57.45 55.80 2wdm n PHE 63 Cb 0.54 -0.23 -0.08 0.00 -0.94 0.00 0.00 39.48 38.77 2wdm n PHE 63 CO 0.00 0.00 0.00 -1.83 -0.05 0.00 0.00 176.76 174.88 2wdm s GLU 64 N -3.21 0.75 -0.41 -1.08 -1.05 -1.26 -2.60 118.70 109.83 2wdm s GLU 64 Ca 0.10 -0.62 0.04 0.00 -0.15 0.00 0.00 54.97 54.33 2wdm s GLU 64 Cb -0.01 0.31 0.17 0.00 -0.44 0.00 0.00 34.13 34.16 2wdm s GLU 64 CO 0.06 -0.23 0.37 -1.17 0.95 0.00 0.00 175.26 175.24 2wdm s LEU 65 N -2.17 0.95 -0.82 1.83 2.96 -1.26 -4.87 118.68 115.31 2wdm s LEU 65 Ca -0.04 -2.74 -0.25 0.00 -0.22 0.00 0.00 54.13 50.88 2wdm s LEU 65 Cb -0.00 -0.12 0.00 0.00 0.50 0.00 0.00 46.19 46.57 2wdm s LEU 65 CO -0.05 -0.18 1.65 -0.13 -1.32 0.00 0.00 176.35 176.33 2wdm s ARG 66 N 0.35 2.97 -0.58 1.98 0.52 -1.26 -2.16 118.95 120.76 2wdm s ARG 66 Ca 0.30 -0.26 -0.28 0.00 -0.52 0.00 0.00 55.73 54.97 2wdm s ARG 66 Cb -0.01 -4.77 0.03 0.00 0.52 0.00 0.00 34.95 30.72 2wdm s ARG 66 CO -0.15 -2.65 1.17 0.99 0.02 0.00 0.00 175.30 174.68 2wdm s THR 67 N 7.59 4.04 0.67 0.02 2.01 -1.19 -4.63 115.64 124.15 2wdm s THR 67 Ca 0.55 0.81 -0.11 0.00 0.31 0.00 0.00 61.69 63.25 2wdm s THR 67 Cb -0.07 -4.72 -0.01 0.00 0.01 0.00 0.00 72.50 67.72 2wdm s THR 67 CO 0.06 -1.34 1.07 -1.00 -0.69 0.00 0.00 174.62 172.71 2wdm s HIS 68 N 4.88 3.41 -0.08 4.92 3.76 0.73 -2.22 115.29 130.69 2wdm s HIS 68 Ca 0.41 1.19 -0.09 0.00 -0.15 0.00 0.00 55.06 56.42 2wdm s HIS 68 Cb -0.08 -2.91 0.02 0.00 1.11 0.00 0.00 32.58 30.72 2wdm s HIS 68 CO 0.24 -1.01 0.24 -0.80 -0.85 0.00 0.00 174.74 172.56 2wdm s ASN 69 N -4.21 -0.23 -0.20 1.40 0.01 -1.26 -2.16 114.94 108.28 2wdm s ASN 69 Ca 0.57 0.43 -0.05 0.00 -0.71 0.00 0.00 52.86 53.10 2wdm s ASN 69 Cb -0.11 0.47 0.10 0.00 0.41 0.00 0.00 41.25 42.12 2wdm s ASN 69 CO 0.53 -0.12 0.39 -0.60 -1.51 0.00 0.00 177.10 175.79 2wdm s ARG 70 N -0.02 0.31 0.00 -0.60 3.52 0.51 -2.87 118.95 119.79 2wdm s ARG 70 Ca -0.01 0.85 -0.01 0.00 -0.13 0.00 0.00 55.73 56.42 2wdm s ARG 70 Cb -0.02 0.05 -0.04 0.00 -1.56 0.00 0.00 34.95 33.38 2wdm s ARG 70 CO 0.01 -0.37 0.14 -1.17 -0.81 0.00 0.00 175.30 173.10 2wdm s LEU 71 N 2.57 4.17 -0.01 -0.88 2.96 0.39 -0.96 118.68 126.92 2wdm s LEU 71 Ca 0.03 0.25 -0.08 0.00 -0.22 0.00 0.00 54.13 54.11 2wdm s LEU 71 Cb -0.13 -2.50 0.01 0.00 0.50 0.00 0.00 46.19 44.06 2wdm s LEU 71 CO -0.13 0.26 0.17 -0.69 -1.32 0.00 0.00 176.35 174.64 2wdm s VAL 72 N -1.29 0.07 0.34 1.68 1.01 -0.91 0.14 120.40 121.44 2wdm s VAL 72 Ca 0.26 -0.59 0.04 0.00 0.00 0.00 0.00 61.98 61.70 2wdm s VAL 72 Cb -0.12 -0.45 -0.07 0.00 0.00 0.00 0.00 36.38 35.74 2wdm s VAL 72 CO 0.18 -0.32 0.05 -1.81 0.00 0.00 0.00 175.10 173.19 2wdm s ASP 73 N -1.23 2.64 -0.09 3.32 1.01 -1.25 -1.21 116.67 119.85 2wdm s ASP 73 Ca -0.13 -1.38 -0.06 0.00 0.71 0.00 0.00 52.55 51.70 2wdm s ASP 73 Cb -0.07 -0.14 0.04 0.00 1.01 0.00 0.00 42.92 43.76 2wdm s ASP 73 CO 0.02 -0.58 0.22 0.27 0.21 0.00 0.00 175.17 175.31 2wdm s ILE 74 N -3.19 -0.03 0.00 0.77 -4.36 -0.94 -2.77 121.20 110.68 2wdm s ILE 74 Ca 0.36 0.09 0.00 0.00 -0.26 0.00 0.00 60.65 60.85 2wdm s ILE 74 Cb 0.09 -0.33 0.00 0.00 1.25 0.00 0.00 42.46 43.47 2wdm s ILE 74 CO 0.16 0.04 0.04 2.30 0.24 0.00 0.00 174.94 177.72 2wdm n ILE 75 N 3.73 0.00 -3.12 8.37 -5.35 -0.10 0.41 119.36 123.30 2wdm n ILE 75 Ca -0.21 0.22 -0.45 0.00 -0.27 0.00 0.00 62.75 62.05 2wdm n ILE 75 Cb 0.55 -0.58 -0.04 0.00 -1.74 0.00 0.00 39.64 37.83 2wdm n ILE 75 CO 0.00 0.00 0.00 0.21 -1.76 0.00 0.00 176.55 175.00 2wdm s ASN 76 N -1.64 6.25 -0.92 7.28 2.47 -1.26 -1.60 114.94 125.51 2wdm s ASN 76 Ca 0.00 -1.56 -0.24 0.00 0.42 0.00 0.00 52.86 51.47 2wdm s ASN 76 Cb 0.00 -2.30 -0.02 0.00 -1.45 0.00 0.00 41.25 37.48 2wdm s ASN 76 CO 0.00 -1.07 1.81 -2.16 -3.72 0.00 0.00 177.10 171.95 2wdm s PRO 77 N 2.51 2.83 0.00 0.43 0.04 -1.26 -3.37 135.00 136.18 2wdm s PRO 77 Ca 0.13 -0.47 0.00 0.00 0.04 0.00 0.00 61.00 60.70 2wdm s PRO 77 Cb -0.22 -5.10 0.00 0.00 0.04 0.00 0.00 34.50 29.22 2wdm s PRO 77 CO 0.04 -3.04 0.00 0.27 0.04 0.00 0.00 177.00 174.31 2wdm n ASN 78 N 12.59 0.00 -0.04 6.66 6.94 -1.26 -4.96 115.26 135.18 2wdm n ASN 78 Ca 0.37 0.00 0.03 0.00 -0.02 0.00 0.00 54.58 54.96 2wdm n ASN 78 Cb 0.48 0.00 -0.16 0.00 -2.36 0.00 0.00 39.78 37.74 2wdm n ASN 78 CO 0.00 0.00 0.00 0.54 -1.03 0.00 0.00 177.26 176.77 2wdm n ARG 79 N 0.00 0.67 0.24 -3.83 5.12 -1.26 -3.66 116.66 113.94 2wdm n ARG 79 Ca 0.00 -0.11 0.12 0.00 -1.93 0.00 0.00 57.85 55.93 2wdm n ARG 79 Cb 0.00 -1.54 0.60 0.00 -1.16 0.00 0.00 32.46 30.36 2wdm n ARG 79 CO 0.00 0.00 0.00 -0.22 -1.93 0.00 0.00 177.63 175.48 2wdm h LYS 80 N 0.00 0.00 0.00 5.56 3.11 -1.97 -3.18 116.57 120.10 2wdm h LYS 80 Ca -0.21 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.63 2wdm h LYS 80 Cb 1.48 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.71 2wdm h LYS 80 CO 0.01 0.16 -0.34 1.79 -2.81 0.00 0.00 179.45 178.27 2wdm h THR 81 N 0.00 0.00 -1.18 1.00 1.35 -1.57 -2.93 112.91 109.58 2wdm h THR 81 Ca -0.00 -0.97 0.34 0.00 -0.55 0.00 0.00 66.41 65.23 2wdm h THR 81 Cb 0.55 0.00 -0.05 0.00 -1.73 0.00 0.00 68.15 66.93 2wdm h THR 81 CO 0.02 0.00 1.03 0.40 -0.25 0.00 0.00 175.52 176.72 2wdm h ILE 82 N -0.97 0.18 0.11 6.82 1.08 -1.64 0.77 117.51 123.86 2wdm h ILE 82 Ca 0.00 0.00 -0.36 0.00 -0.39 0.00 0.00 64.86 64.11 2wdm h ILE 82 Cb 0.34 0.23 -0.02 0.00 -3.07 0.00 0.00 36.82 34.30 2wdm h ILE 82 CO 0.00 0.00 -2.02 1.21 -0.69 0.00 0.00 178.15 176.65 2wdm n GLU 83 N -3.75 0.75 0.28 2.37 2.13 -1.20 -2.61 120.64 118.61 2wdm n GLU 83 Ca 0.26 0.26 0.18 0.00 0.66 0.00 0.00 57.16 58.52 2wdm n GLU 83 Cb 1.40 -1.70 0.97 0.00 0.27 0.00 0.00 31.44 32.38 2wdm n GLU 83 CO 0.00 0.00 0.00 0.37 -0.41 0.00 0.00 177.13 177.09 2wdm h GLN 84 N 0.04 0.00 0.00 5.31 5.75 0.67 -3.31 115.11 123.57 2wdm h GLN 84 Ca -0.44 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.06 2wdm h GLN 84 Cb 2.01 0.00 0.00 0.00 1.07 0.00 0.00 27.48 30.56 2wdm h GLN 84 CO 0.07 0.00 0.00 1.28 -2.65 0.00 0.00 178.83 177.53 2wdm n LEU 85 N -2.77 0.00 0.00 -2.39 4.77 -0.14 -4.53 117.00 111.94 2wdm n LEU 85 Ca -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.96 2wdm n LEU 85 Cb 0.09 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.18 2wdm n LEU 85 CO 0.16 -0.36 0.00 0.80 -1.33 0.00 0.00 177.39 176.66 2wdm n MET 86 N -2.09 0.00 -0.00 3.23 1.56 -1.07 0.92 117.12 119.67 2wdm n MET 86 Ca 0.00 0.00 0.06 0.00 -0.27 0.00 0.00 57.70 57.49 2wdm n MET 86 Cb 0.00 0.00 -0.07 0.00 2.15 0.00 0.00 33.22 35.30 2wdm n MET 86 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 2wdm n THR 87 N -3.70 0.00 -2.19 1.12 -2.24 -1.26 -4.67 114.28 101.33 2wdm n THR 87 Ca 0.00 -0.23 -0.41 0.00 -2.27 0.00 0.00 64.05 61.14 2wdm n THR 87 Cb 0.00 0.95 0.00 0.00 -2.10 0.00 0.00 70.33 69.18 2wdm n THR 87 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 2wdm n LEU 88 N -1.32 7.53 -4.85 3.22 7.94 0.26 -4.97 117.00 124.81 2wdm n LEU 88 Ca 0.02 -4.88 -0.32 0.00 -1.11 0.00 0.00 56.01 49.71 2wdm n LEU 88 Cb 0.19 -1.37 -0.06 0.00 0.53 0.00 0.00 43.42 42.71 2wdm n LEU 88 CO 0.24 1.86 0.46 -1.81 -1.11 0.00 0.00 177.39 177.03 2wdm s ASP 89 N 0.24 6.75 -0.22 1.96 1.01 -1.24 -4.66 116.67 120.51 2wdm s ASP 89 Ca 0.48 1.32 0.14 0.00 0.71 0.00 0.00 52.55 55.19 2wdm s ASP 89 Cb 0.15 -2.39 0.35 0.00 1.01 0.00 0.00 42.92 42.04 2wdm s ASP 89 CO -0.06 -0.27 1.30 0.18 0.21 0.00 0.00 175.17 176.53 2wdm n LEU 90 N -0.60 -0.46 -4.69 1.23 4.32 -1.26 -5.12 117.00 110.41 2wdm n LEU 90 Ca 0.04 -2.79 -0.42 0.00 -0.02 0.00 0.00 56.01 52.81 2wdm n LEU 90 Cb 0.53 0.15 -0.03 0.00 -1.62 0.00 0.00 43.42 42.45 2wdm n LEU 90 CO 0.42 1.40 0.74 -2.16 -1.22 0.00 0.00 177.39 176.57 2wdm s PRO 91 N -0.77 4.46 -0.11 3.23 0.04 -1.26 -4.97 135.00 135.61 2wdm s PRO 91 Ca 0.14 1.36 -0.09 0.00 0.04 0.00 0.00 61.00 62.45 2wdm s PRO 91 Cb 0.32 -3.52 -0.07 0.00 0.04 0.00 0.00 34.50 31.27 2wdm s PRO 91 CO -0.09 -0.23 0.20 0.00 0.04 0.00 0.00 177.00 176.92 2wdm h THR 92 N 5.01 0.49 0.00 1.26 1.03 -2.00 -3.43 112.91 115.27 2wdm h THR 92 Ca -0.34 -1.38 0.00 0.00 -0.01 0.00 0.00 66.41 64.68 2wdm h THR 92 Cb 1.17 0.94 0.00 0.00 -1.07 0.00 0.00 68.15 69.19 2wdm h THR 92 CO 0.82 0.17 0.00 0.61 -0.01 0.00 0.00 175.52 177.11 2wdm n GLY 93 N 1.72 -1.44 3.87 2.99 0.00 -1.26 -5.10 105.19 105.97 2wdm n GLY 93 Ca -0.04 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.68 2wdm n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wdm s VAL 94 N 0.00 4.81 -0.07 1.61 1.01 -1.26 -4.63 120.40 121.87 2wdm s VAL 94 Ca 0.00 0.59 0.03 0.00 0.00 0.00 0.00 61.98 62.60 2wdm s VAL 94 Cb 0.00 -3.70 -0.02 0.00 0.00 0.00 0.00 36.38 32.66 2wdm s VAL 94 CO 0.00 -0.38 -0.16 -0.70 0.00 0.00 0.00 175.10 173.85 2wdm s GLU 95 N -3.54 2.68 -0.01 2.72 2.56 -0.20 -4.86 118.70 118.05 2wdm s GLU 95 Ca 0.50 -0.74 0.08 0.00 0.00 0.00 0.00 54.97 54.81 2wdm s GLU 95 Cb -0.10 -2.38 -0.02 0.00 2.00 0.00 0.00 34.13 33.62 2wdm s GLU 95 CO 0.27 0.50 -0.25 0.96 -0.56 0.00 0.00 175.26 176.18 2wdm s ILE 96 N -0.41 1.95 -0.04 -3.70 -0.00 -1.26 -1.50 121.20 116.25 2wdm s ILE 96 Ca 0.04 -1.09 -0.01 0.00 -0.00 0.00 0.00 60.65 59.60 2wdm s ILE 96 Cb -0.12 -1.62 0.03 0.00 -0.00 0.00 0.00 42.46 40.75 2wdm s ILE 96 CO 0.02 0.52 0.07 -1.61 -0.00 0.00 0.00 174.94 173.94 2wdm s GLU 97 N -0.66 -0.01 -0.04 0.37 0.41 -0.64 -5.00 118.70 113.13 2wdm s GLU 97 Ca 0.10 0.29 0.01 0.00 -0.41 0.00 0.00 54.97 54.95 2wdm s GLU 97 Cb -0.09 -0.28 0.02 0.00 -1.78 0.00 0.00 34.13 31.99 2wdm s GLU 97 CO -0.01 -0.21 -0.05 0.42 -0.49 0.00 0.00 175.26 174.93 2wdm s ILE 98 N 1.36 0.56 0.29 -1.63 1.09 -1.26 -0.21 121.20 121.40 2wdm s ILE 98 Ca -0.06 -0.15 0.03 0.00 -1.10 0.00 0.00 60.65 59.38 2wdm s ILE 98 Cb -0.12 -0.57 -0.04 0.00 -1.06 0.00 0.00 42.46 40.67 2wdm s ILE 98 CO -0.04 0.22 0.19 -0.54 -0.10 0.00 0.00 174.94 174.67 2wdm s LYS 99 N 0.83 1.55 0.22 2.79 -0.14 -1.20 -5.04 119.74 118.75 2wdm s LYS 99 Ca -0.11 -1.88 -0.22 0.00 -1.36 0.00 0.00 55.97 52.39 2wdm s LYS 99 Cb -0.14 0.11 0.05 0.00 -1.68 0.00 0.00 37.83 36.17 2wdm s LYS 99 CO 0.00 -0.50 0.68 0.95 -0.76 0.00 0.00 175.35 175.73 2wdm s THR 100 N -3.69 0.00 0.00 2.17 -4.23 -1.26 -2.81 115.64 105.82 2wdm s THR 100 Ca 0.38 -0.54 0.00 0.00 -1.18 0.00 0.00 61.69 60.35 2wdm s THR 100 Cb 0.05 -1.55 0.00 0.00 1.34 0.00 0.00 72.50 72.34 2wdm s THR 100 CO 0.19 0.00 0.00 0.52 -0.54 0.00 0.00 174.62 174.79