#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1jwb s LYS 3 N 0.00 2.92 -0.24 0.38 2.47 -1.18 -2.14 119.74 121.95 1jwb s LYS 3 Ca 0.00 1.79 -0.08 0.00 -1.56 0.00 0.00 55.97 56.12 1jwb s LYS 3 Cb 0.00 -4.40 -0.03 0.00 -1.46 0.00 0.00 37.83 31.94 1jwb s LYS 3 CO 0.00 -2.35 0.08 0.08 0.16 0.00 0.00 175.35 173.33 1jwb s VAL 4 N 9.00 4.55 0.15 4.02 1.01 -1.23 0.14 120.40 138.03 1jwb s VAL 4 Ca 0.97 -0.10 0.05 0.00 0.00 0.00 0.00 61.98 62.90 1jwb s VAL 4 Cb -0.28 -3.11 -0.04 0.00 0.00 0.00 0.00 36.38 32.95 1jwb s VAL 4 CO 0.33 0.36 0.13 -0.76 0.00 0.00 0.00 175.10 175.15 1jwb s LEU 5 N 1.32 3.79 -0.04 3.92 1.43 0.67 -2.39 118.68 127.38 1jwb s LEU 5 Ca 0.05 -0.12 0.04 0.00 -1.03 0.00 0.00 54.13 53.07 1jwb s LEU 5 Cb -0.15 -2.41 -0.00 0.00 0.03 0.00 0.00 46.19 43.66 1jwb s LEU 5 CO 0.04 0.08 -0.17 -0.36 0.23 0.00 0.00 176.35 176.18 1jwb s PHE 6 N -1.71 1.66 0.16 0.29 0.40 -0.57 -1.07 117.98 117.13 1jwb s PHE 6 Ca 0.31 -0.46 0.09 0.00 -0.60 0.00 0.00 56.93 56.26 1jwb s PHE 6 Cb -0.10 -1.12 -0.04 0.00 0.51 0.00 0.00 43.02 42.27 1jwb s PHE 6 CO 0.23 -0.15 -0.19 -0.06 0.70 0.00 0.00 175.22 175.75 1jwb s PHE 7 N 0.02 1.83 0.00 0.36 0.40 -0.56 -4.42 117.98 115.61 1jwb s PHE 7 Ca -0.03 -0.46 0.00 0.00 -0.60 0.00 0.00 56.93 55.84 1jwb s PHE 7 Cb -0.11 -0.92 0.00 0.00 0.51 0.00 0.00 43.02 42.50 1jwb s PHE 7 CO 0.02 0.32 0.00 0.00 0.70 0.00 0.00 175.22 176.26 1jwb n ALA 8 N 0.39 0.00 -0.04 5.36 0.00 -1.26 -1.38 120.51 123.58 1jwb n ALA 8 Ca -0.14 0.00 0.10 0.00 0.00 0.00 0.00 53.44 53.40 1jwb n ALA 8 Cb 0.57 0.00 0.50 0.00 0.00 0.00 0.00 19.45 20.52 1jwb n ALA 8 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 1jwb h GLN 9 N 0.00 0.38 0.14 0.00 4.15 -1.97 -1.23 115.11 116.58 1jwb h GLN 9 Ca 0.00 -0.02 0.01 0.00 0.77 0.00 0.00 58.65 59.41 1jwb h GLN 9 Cb 0.00 -0.09 -0.03 0.00 0.21 0.00 0.00 27.48 27.57 1jwb h GLN 9 CO 0.00 0.25 -0.25 0.28 -1.93 0.00 0.00 178.83 177.19 1jwb h VAL 10 N 0.39 0.46 -0.28 2.39 2.07 -1.54 0.14 116.25 119.88 1jwb h VAL 10 Ca 0.23 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.79 1jwb h VAL 10 Cb 0.40 0.46 -0.04 0.00 -1.52 0.00 0.00 31.29 30.58 1jwb h VAL 10 CO -0.06 0.00 0.02 -0.09 0.02 0.00 0.00 177.57 177.46 1jwb h ARG 11 N -0.46 0.11 -0.92 1.57 2.43 -1.19 -1.43 114.38 114.47 1jwb h ARG 11 Ca 0.02 -0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.20 1jwb h ARG 11 Cb 0.48 -0.02 -0.05 0.00 -0.42 0.00 0.00 29.97 29.95 1jwb h ARG 11 CO -0.12 0.07 0.61 0.93 -1.51 0.00 0.00 179.97 179.94 1jwb h GLU 12 N 0.11 1.19 -0.43 0.20 4.39 -0.97 0.24 114.58 119.31 1jwb h GLU 12 Ca 0.13 -0.07 -0.13 0.00 0.34 0.00 0.00 59.36 59.63 1jwb h GLU 12 Cb 0.17 -0.27 -0.01 0.00 -0.10 0.00 0.00 28.75 28.54 1jwb h GLU 12 CO -0.21 0.79 -0.25 -0.07 -1.16 0.00 0.00 179.01 178.10 1jwb h LEU 13 N 1.23 0.97 0.00 1.33 3.38 -0.24 -3.29 115.31 118.69 1jwb h LEU 13 Ca 0.35 -0.42 0.00 0.00 0.09 0.00 0.00 57.88 57.90 1jwb h LEU 13 Cb -0.10 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.38 1jwb h LEU 13 CO -0.09 1.17 -0.76 1.33 0.09 0.00 0.00 178.44 180.19 1jwb n VAL 14 N -4.14 0.02 -1.16 1.22 0.24 -0.61 -4.81 118.33 109.09 1jwb n VAL 14 Ca -0.01 -0.03 -0.05 0.00 -2.04 0.00 0.00 64.34 62.21 1jwb n VAL 14 Cb 0.47 0.54 -0.02 0.00 -1.47 0.00 0.00 33.84 33.36 1jwb n VAL 14 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1jwb n GLY 15 N 1.49 0.79 3.08 7.63 0.00 0.84 -5.01 105.19 114.00 1jwb n GLY 15 Ca 0.04 -0.64 -0.12 0.00 0.00 0.00 0.00 46.02 45.31 1jwb n GLY 15 CO 0.00 0.00 0.00 -1.08 0.00 0.00 0.00 173.32 172.24 1jwb s THR 16 N -2.15 0.03 -0.44 2.61 -1.32 -1.22 -5.00 115.64 108.15 1jwb s THR 16 Ca 0.00 -0.21 0.23 0.00 -1.21 0.00 0.00 61.69 60.50 1jwb s THR 16 Cb 0.00 -0.31 0.21 0.00 -1.51 0.00 0.00 72.50 70.88 1jwb s THR 16 CO 0.00 -0.12 1.44 -2.24 -2.21 0.00 0.00 174.62 171.49 1jwb h ASP 17 N 5.36 0.00 -3.90 8.08 3.04 -1.87 -3.42 116.42 123.70 1jwb h ASP 17 Ca -0.27 -0.02 0.12 0.00 -3.24 0.00 0.00 57.03 53.62 1jwb h ASP 17 Cb 1.20 0.00 -0.24 0.00 -1.04 0.00 0.00 39.33 39.25 1jwb h ASP 17 CO 0.40 0.01 0.64 0.00 -2.04 0.00 0.00 179.24 178.25 1jwb s ALA 18 N -3.23 -1.98 -0.18 4.15 0.00 -1.26 -1.51 121.76 117.75 1jwb s ALA 18 Ca 0.05 1.65 -0.05 0.00 0.00 0.00 0.00 51.96 53.62 1jwb s ALA 18 Cb 0.08 -0.87 0.06 0.00 0.00 0.00 0.00 23.12 22.39 1jwb s ALA 18 CO 0.70 -0.30 0.09 -0.08 0.00 0.00 0.00 175.76 176.16 1jwb s THR 19 N -1.14 -0.01 -0.14 0.00 -1.32 -1.01 -5.03 115.64 107.00 1jwb s THR 19 Ca 0.01 -0.24 -0.29 0.00 -1.21 0.00 0.00 61.69 59.96 1jwb s THR 19 Cb -0.01 -0.65 -0.06 0.00 -1.51 0.00 0.00 72.50 70.28 1jwb s THR 19 CO -0.01 -0.29 2.13 -1.61 -2.21 0.00 0.00 174.62 172.63 1jwb s GLU 20 N 2.10 3.45 0.48 7.08 0.41 -1.26 -3.55 118.70 127.41 1jwb s GLU 20 Ca 0.02 2.20 0.05 0.00 -0.41 0.00 0.00 54.97 56.83 1jwb s GLU 20 Cb -0.16 -4.30 -0.02 0.00 -1.78 0.00 0.00 34.13 27.87 1jwb s GLU 20 CO -0.10 -1.74 0.17 0.14 -0.49 0.00 0.00 175.26 173.23 1jwb s VAL 21 N 7.08 1.77 0.29 2.63 -7.23 -0.91 -4.92 120.40 119.11 1jwb s VAL 21 Ca 0.96 -1.76 -0.10 0.00 -1.81 0.00 0.00 61.98 59.27 1jwb s VAL 21 Cb -0.36 -2.53 -0.07 0.00 0.56 0.00 0.00 36.38 33.98 1jwb s VAL 21 CO 0.37 0.00 0.63 0.00 -0.31 0.00 0.00 175.10 175.79 1jwb s ALA 22 N -2.74 3.48 0.00 1.32 0.00 -1.26 -0.54 121.76 122.02 1jwb s ALA 22 Ca 0.28 -0.23 0.00 0.00 0.00 0.00 0.00 51.96 52.01 1jwb s ALA 22 Cb 0.02 -2.54 0.00 0.00 0.00 0.00 0.00 23.12 20.60 1jwb s ALA 22 CO 0.16 0.34 0.94 0.00 0.00 0.00 0.00 175.76 177.20 1jwb n ALA 23 N -0.50 2.63 0.32 0.00 0.00 -1.26 -4.30 120.51 117.40 1jwb n ALA 23 Ca 0.01 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.51 1jwb n ALA 23 Cb 0.53 -1.33 0.21 0.00 0.00 0.00 0.00 19.45 18.87 1jwb n ALA 23 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1jwb n ASP 24 N 1.45 2.91 -4.50 0.00 8.00 -1.26 -4.76 116.55 118.39 1jwb n ASP 24 Ca 0.00 -2.20 -0.32 0.00 0.71 0.00 0.00 54.79 52.97 1jwb n ASP 24 Cb 0.27 -0.41 -0.12 0.00 -0.02 0.00 0.00 41.12 40.84 1jwb n ASP 24 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 1jwb s PHE 25 N -1.64 2.73 0.01 1.24 0.40 -1.26 -5.02 117.98 114.44 1jwb s PHE 25 Ca 0.31 -0.14 -0.19 0.00 -0.60 0.00 0.00 56.93 56.31 1jwb s PHE 25 Cb 0.19 -1.61 -0.26 0.00 0.51 0.00 0.00 43.02 41.85 1jwb s PHE 25 CO 0.16 0.24 1.07 -1.00 0.70 0.00 0.00 175.22 176.39 1jwb h PRO 26 N 5.09 0.47 0.00 0.24 0.13 -1.88 -3.40 132.00 132.64 1jwb h PRO 26 Ca -0.47 -0.56 0.00 0.00 -0.87 0.00 0.00 66.00 64.09 1jwb h PRO 26 Cb 1.16 0.18 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1jwb h PRO 26 CO 0.51 1.21 0.00 0.25 -0.23 0.00 0.00 178.00 179.73 1jwb n THR 27 N -4.08 0.00 -0.12 1.56 -2.24 -1.26 0.21 114.28 108.35 1jwb n THR 27 Ca -0.12 0.00 -0.21 0.00 -2.27 0.00 0.00 64.05 61.45 1jwb n THR 27 Cb 0.78 0.00 -0.09 0.00 -2.10 0.00 0.00 70.33 68.92 1jwb n THR 27 CO 0.00 0.00 0.00 0.52 -0.57 0.00 0.00 175.07 175.02 1jwb n VAL 28 N 0.00 1.30 0.80 2.28 0.31 -0.54 -4.02 118.33 118.46 1jwb n VAL 28 Ca 0.00 -0.40 0.09 0.00 -0.01 0.00 0.00 64.34 64.01 1jwb n VAL 28 Cb 0.00 -1.59 0.43 0.00 -0.91 0.00 0.00 33.84 31.77 1jwb n VAL 28 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 1jwb n GLU 29 N -3.67 0.21 -0.03 5.55 4.07 0.29 -1.41 120.64 125.65 1jwb n GLU 29 Ca -0.44 0.13 -0.21 0.00 -0.06 0.00 0.00 57.16 56.58 1jwb n GLU 29 Cb 0.87 -1.50 -0.13 0.00 -0.06 0.00 0.00 31.44 30.62 1jwb n GLU 29 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1jwb h ALA 30 N 2.80 0.21 0.56 4.31 0.00 -1.81 -3.25 119.26 122.08 1jwb h ALA 30 Ca 0.00 -1.10 -0.02 0.00 0.00 0.00 0.00 54.91 53.79 1jwb h ALA 30 Cb 0.19 0.53 -0.02 0.00 0.00 0.00 0.00 17.79 18.49 1jwb h ALA 30 CO 0.00 0.78 -0.46 1.25 0.00 0.00 0.00 179.25 180.81 1jwb h LEU 31 N -0.50 -1.23 -0.76 0.00 5.85 -1.60 -2.26 115.31 114.80 1jwb h LEU 31 Ca -0.30 0.09 0.18 0.00 0.84 0.00 0.00 57.88 58.68 1jwb h LEU 31 Cb 1.61 0.39 -0.13 0.00 0.37 0.00 0.00 40.66 42.90 1jwb h LEU 31 CO -0.01 -0.65 0.04 -0.09 -0.34 0.00 0.00 178.44 177.39 1jwb h ARG 32 N -1.01 0.12 -0.01 1.25 2.43 -1.39 0.39 114.38 116.17 1jwb h ARG 32 Ca -0.07 -0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.11 1jwb h ARG 32 Cb 0.85 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 30.36 1jwb h ARG 32 CO -0.01 0.08 -0.08 1.96 -1.51 0.00 0.00 179.97 180.42 1jwb h GLN 33 N 0.13 -0.13 0.22 0.20 1.08 -1.57 0.27 115.11 115.31 1jwb h GLN 33 Ca 0.42 0.01 -0.01 0.00 -1.45 0.00 0.00 58.65 57.63 1jwb h GLN 33 Cb 0.76 0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 28.20 1jwb h GLN 33 CO -0.65 -0.09 -0.23 1.25 -0.95 0.00 0.00 178.83 178.17 1jwb h HIS 34 N -0.14 -0.64 -0.78 2.96 2.76 0.26 -2.09 115.15 117.49 1jwb h HIS 34 Ca 0.03 0.01 0.11 0.00 -2.20 0.00 0.00 60.37 58.32 1jwb h HIS 34 Cb 0.18 0.25 -0.05 0.00 1.55 0.00 0.00 27.41 29.33 1jwb h HIS 34 CO -0.15 -0.30 0.51 0.52 -1.30 0.00 0.00 177.93 177.21 1jwb h MET 35 N -0.45 0.61 -0.06 5.26 2.86 -0.71 0.09 114.93 122.53 1jwb h MET 35 Ca -0.03 -0.04 -0.03 0.00 -2.06 0.00 0.00 59.70 57.55 1jwb h MET 35 Cb 0.39 -0.14 -0.01 0.00 0.06 0.00 0.00 31.60 31.91 1jwb h MET 35 CO -0.03 0.41 -0.08 0.00 1.06 0.00 0.00 176.91 178.26 1jwb h ALA 36 N 1.62 1.76 0.00 6.32 0.00 -0.05 -2.06 119.26 126.85 1jwb h ALA 36 Ca 0.37 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.17 1jwb h ALA 36 Cb 0.58 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1jwb h ALA 36 CO -0.14 0.18 0.00 0.00 0.00 0.00 0.00 179.25 179.29 1jwb n ALA 37 N -2.51 1.97 0.23 0.00 0.00 0.02 -2.71 120.51 117.50 1jwb n ALA 37 Ca -0.02 -0.05 0.08 0.00 0.00 0.00 0.00 53.44 53.45 1jwb n ALA 37 Cb 0.19 -1.36 0.57 0.00 0.00 0.00 0.00 19.45 18.85 1jwb n ALA 37 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 1jwb h GLN 38 N 0.00 0.00 -1.19 0.00 4.20 -1.42 -3.47 115.11 113.23 1jwb h GLN 38 Ca 0.00 0.00 0.31 0.00 0.06 0.00 0.00 58.65 59.02 1jwb h GLN 38 Cb 0.40 0.00 -0.19 0.00 0.30 0.00 0.00 27.48 27.98 1jwb h GLN 38 CO 0.00 0.19 0.93 -1.54 -0.67 0.00 0.00 178.83 177.73 1jwb s SER 39 N -6.64 -0.05 0.37 1.46 1.04 -1.23 -4.97 113.70 103.68 1jwb s SER 39 Ca -0.03 -0.01 0.06 0.00 0.48 0.00 0.00 55.95 56.45 1jwb s SER 39 Cb 0.14 0.06 0.71 0.00 0.10 0.00 0.00 66.02 67.04 1jwb s SER 39 CO 0.65 -0.10 1.94 0.44 0.98 0.00 0.00 173.24 177.16 1jwb h ASP 40 N 2.00 0.45 0.03 7.02 5.19 -1.90 0.54 116.42 129.75 1jwb h ASP 40 Ca -0.08 -0.06 -0.00 0.00 -0.62 0.00 0.00 57.03 56.27 1jwb h ASP 40 Cb 1.15 -0.12 0.00 0.00 0.18 0.00 0.00 39.33 40.54 1jwb h ASP 40 CO 0.21 0.46 -0.01 -0.09 -3.12 0.00 0.00 179.24 176.69 1jwb h ARG 41 N 0.49 -0.04 -0.67 3.56 9.65 -1.92 0.16 114.38 125.61 1jwb h ARG 41 Ca 0.12 0.00 0.07 0.00 -1.10 0.00 0.00 59.98 59.07 1jwb h ARG 41 Cb 0.19 0.01 -0.06 0.00 -1.39 0.00 0.00 29.97 28.72 1jwb h ARG 41 CO -0.00 -0.01 0.36 -1.49 2.80 0.00 0.00 179.97 181.63 1jwb h TRP 42 N -0.06 0.65 -0.46 2.20 4.06 -1.48 -0.30 115.95 120.56 1jwb h TRP 42 Ca -0.00 0.03 -0.04 0.00 2.06 0.00 0.00 58.89 60.93 1jwb h TRP 42 Cb 0.05 -0.19 -0.02 0.00 -1.00 0.00 0.00 29.16 28.00 1jwb h TRP 42 CO -0.07 0.29 0.13 0.00 -3.56 0.00 0.00 178.44 175.23 1jwb h ALA 43 N 1.37 0.61 -0.01 1.49 0.00 0.91 0.28 119.26 123.90 1jwb h ALA 43 Ca 0.31 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 55.03 1jwb h ALA 43 Cb 0.24 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.85 1jwb h ALA 43 CO -0.21 0.27 0.01 1.25 0.00 0.00 0.00 179.25 180.57 1jwb h LEU 44 N 0.62 0.02 -0.57 0.00 5.85 -0.38 0.29 115.31 121.15 1jwb h LEU 44 Ca 0.15 -0.15 0.04 0.00 0.84 0.00 0.00 57.88 58.76 1jwb h LEU 44 Cb 0.29 -0.00 -0.05 0.00 0.37 0.00 0.00 40.66 41.27 1jwb h LEU 44 CO -0.00 0.16 0.31 0.00 -0.34 0.00 0.00 178.44 178.57 1jwb h ALA 45 N 0.86 0.74 -0.53 1.25 0.00 -0.81 -1.70 119.26 119.06 1jwb h ALA 45 Ca 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.93 1jwb h ALA 45 Cb 0.15 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.84 1jwb h ALA 45 CO -0.00 -0.02 0.00 1.28 0.00 0.00 0.00 179.25 180.51 1jwb n LEU 46 N -4.83 5.39 -4.66 0.00 4.77 0.06 -4.80 117.00 112.93 1jwb n LEU 46 Ca 0.06 -2.91 -0.50 0.00 -0.03 0.00 0.00 56.01 52.62 1jwb n LEU 46 Cb 0.13 -0.66 -0.05 0.00 -2.33 0.00 0.00 43.42 40.52 1jwb n LEU 46 CO 0.30 0.65 1.20 1.21 -1.33 0.00 0.00 177.39 179.42 1jwb n GLU 47 N 0.48 1.71 -1.74 3.23 2.13 0.10 -4.89 120.64 121.66 1jwb n GLU 47 Ca 0.27 0.62 -0.41 0.00 0.66 0.00 0.00 57.16 58.30 1jwb n GLU 47 Cb 1.13 -2.36 0.01 0.00 0.27 0.00 0.00 31.44 30.49 1jwb n GLU 47 CO 0.00 0.00 0.00 -3.47 -0.41 0.00 0.00 177.13 173.25 1jwb n ASP 48 N 4.25 3.20 0.00 4.31 -0.08 -1.26 -1.59 116.55 125.38 1jwb n ASP 48 Ca 0.20 1.17 0.00 0.00 -1.51 0.00 0.00 54.79 54.65 1jwb n ASP 48 Cb 0.23 -1.56 0.00 0.00 2.34 0.00 0.00 41.12 42.13 1jwb n ASP 48 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jwb n GLY 49 N 0.63 2.69 2.25 0.27 0.00 -1.26 -4.79 105.19 104.97 1jwb n GLY 49 Ca 0.04 -0.70 -0.31 0.00 0.00 0.00 0.00 46.02 45.05 1jwb n GLY 49 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1jwb n LYS 50 N 0.00 2.63 -3.70 1.61 5.02 -0.62 -4.95 118.16 118.16 1jwb n LYS 50 Ca 0.00 -3.29 -0.14 0.00 -2.02 0.00 0.00 58.31 52.86 1jwb n LYS 50 Cb 0.00 -2.25 -0.08 0.00 -0.02 0.00 0.00 35.03 32.68 1jwb n LYS 50 CO 0.00 0.00 0.00 -1.17 -0.52 0.00 0.00 177.40 175.71 1jwb s LEU 51 N -3.69 0.48 0.09 -0.35 2.96 -1.23 -4.57 118.68 112.37 1jwb s LEU 51 Ca 0.62 0.19 0.05 0.00 -0.22 0.00 0.00 54.13 54.77 1jwb s LEU 51 Cb 0.49 1.60 -0.03 0.00 0.50 0.00 0.00 46.19 48.75 1jwb s LEU 51 CO 0.02 -0.52 -0.13 -0.76 -1.32 0.00 0.00 176.35 173.63 1jwb s LEU 52 N -1.43 2.34 -0.02 -0.68 1.43 0.11 -4.76 118.68 115.67 1jwb s LEU 52 Ca -0.11 -0.71 0.01 0.00 -1.03 0.00 0.00 54.13 52.29 1jwb s LEU 52 Cb -0.03 -0.49 0.01 0.00 0.03 0.00 0.00 46.19 45.70 1jwb s LEU 52 CO 0.04 -0.13 -0.04 0.00 0.23 0.00 0.00 176.35 176.45 1jwb s ALA 53 N -1.75 0.49 -0.03 4.21 0.00 -1.26 -1.69 121.76 121.73 1jwb s ALA 53 Ca 0.03 -0.10 0.05 0.00 0.00 0.00 0.00 51.96 51.94 1jwb s ALA 53 Cb -0.07 -0.24 -0.03 0.00 0.00 0.00 0.00 23.12 22.78 1jwb s ALA 53 CO 0.02 0.05 -0.18 0.00 0.00 0.00 0.00 175.76 175.65 1jwb s ALA 54 N 0.39 2.53 -0.17 0.00 0.00 -0.49 -0.46 121.76 123.55 1jwb s ALA 54 Ca -0.04 -1.05 -0.01 0.00 0.00 0.00 0.00 51.96 50.85 1jwb s ALA 54 Cb -0.08 -0.82 -0.00 0.00 0.00 0.00 0.00 23.12 22.21 1jwb s ALA 54 CO -0.00 0.55 -0.11 0.08 0.00 0.00 0.00 175.76 176.28 1jwb s VAL 55 N -0.74 2.95 -1.29 0.00 1.01 0.23 -1.71 120.40 120.85 1jwb s VAL 55 Ca 0.12 -0.66 -0.08 0.00 0.00 0.00 0.00 61.98 61.36 1jwb s VAL 55 Cb -0.10 -2.28 -0.00 0.00 0.00 0.00 0.00 36.38 33.99 1jwb s VAL 55 CO 0.01 0.49 0.60 0.59 0.00 0.00 0.00 175.10 176.79 1jwb n ASN 56 N 4.24 -2.28 0.00 3.32 3.02 -0.19 -2.23 115.26 121.14 1jwb n ASN 56 Ca -0.19 -0.98 0.00 0.00 -0.03 0.00 0.00 54.58 53.39 1jwb n ASN 56 Cb 0.51 -3.35 0.00 0.00 -0.61 0.00 0.00 39.78 36.33 1jwb n ASN 56 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1jwb n GLN 57 N -4.30 -0.56 -4.57 3.52 6.02 -1.26 -4.99 117.38 111.24 1jwb n GLN 57 Ca -0.23 0.14 -0.23 0.00 -0.01 0.00 0.00 57.00 56.66 1jwb n GLN 57 Cb 0.65 -3.57 -0.16 0.00 1.02 0.00 0.00 30.24 28.18 1jwb n GLN 57 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 177.06 177.04 1jwb s THR 58 N -1.78 1.07 0.12 5.09 2.01 -0.95 -5.10 115.64 116.11 1jwb s THR 58 Ca 0.00 -0.48 -0.30 0.00 0.31 0.00 0.00 61.69 61.22 1jwb s THR 58 Cb 0.00 -0.96 -0.06 0.00 0.01 0.00 0.00 72.50 71.49 1jwb s THR 58 CO 0.00 0.33 1.07 -0.76 -0.69 0.00 0.00 174.62 174.57 1jwb s LEU 59 N 0.41 4.45 0.19 4.42 1.43 -1.26 0.74 118.68 129.06 1jwb s LEU 59 Ca -0.09 1.96 0.02 0.00 -1.03 0.00 0.00 54.13 54.99 1jwb s LEU 59 Cb -0.13 -3.59 -0.05 0.00 0.03 0.00 0.00 46.19 42.45 1jwb s LEU 59 CO 0.02 -0.24 0.02 0.68 0.23 0.00 0.00 176.35 177.06 1jwb s VAL 60 N 0.21 0.67 0.77 -1.59 -7.23 0.39 -4.87 120.40 108.75 1jwb s VAL 60 Ca 0.51 -1.99 -0.10 0.00 -1.81 0.00 0.00 61.98 58.59 1jwb s VAL 60 Cb -0.27 -2.21 0.07 0.00 0.56 0.00 0.00 36.38 34.53 1jwb s VAL 60 CO 0.32 -0.39 1.13 -0.94 -0.31 0.00 0.00 175.10 174.90 1jwb s SER 61 N -3.20 4.63 0.00 4.85 1.04 -1.26 -4.32 113.70 115.43 1jwb s SER 61 Ca 0.26 0.69 0.00 0.00 0.48 0.00 0.00 55.95 57.39 1jwb s SER 61 Cb 0.06 -1.24 0.00 0.00 0.10 0.00 0.00 66.02 64.94 1jwb s SER 61 CO 0.06 -1.80 0.25 0.49 0.98 0.00 0.00 173.24 173.22 1jwb n PHE 62 N -3.19 0.00 0.00 5.02 0.99 -1.26 -2.18 117.46 116.84 1jwb n PHE 62 Ca 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.53 1jwb n PHE 62 Cb 0.61 -0.02 -0.00 0.00 -1.00 0.00 0.00 39.48 39.07 1jwb n PHE 62 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 176.76 176.51 1jwb n ASP 63 N -0.04 0.65 -4.45 4.37 9.92 -1.26 0.11 116.55 125.84 1jwb n ASP 63 Ca 0.00 -0.44 -0.36 0.00 -0.53 0.00 0.00 54.79 53.47 1jwb n ASP 63 Cb 0.05 1.00 0.08 0.00 -0.64 0.00 0.00 41.12 41.61 1jwb n ASP 63 CO 0.00 0.00 0.00 1.57 0.13 0.00 0.00 177.20 178.90 1jwb n HIS 64 N -1.07 -0.93 -4.15 1.24 -0.00 -0.93 -4.63 115.22 104.75 1jwb n HIS 64 Ca 0.00 0.33 -0.23 0.00 0.46 0.00 0.00 57.72 58.28 1jwb n HIS 64 Cb 0.00 -1.89 -0.05 0.00 -0.12 0.00 0.00 29.99 27.93 1jwb n HIS 64 CO 0.00 0.00 0.00 -1.25 0.46 0.00 0.00 176.34 175.55 1jwb s PRO 65 N -2.90 2.79 0.43 1.57 0.04 -1.26 -1.46 135.00 134.20 1jwb s PRO 65 Ca 0.64 -1.11 0.05 0.00 0.04 0.00 0.00 61.00 60.62 1jwb s PRO 65 Cb -0.32 -2.49 -0.06 0.00 0.04 0.00 0.00 34.50 31.67 1jwb s PRO 65 CO 0.60 0.40 0.02 -0.51 0.04 0.00 0.00 177.00 177.55 1jwb s LEU 66 N -3.72 2.62 0.01 -3.56 1.43 0.56 -4.85 118.68 111.17 1jwb s LEU 66 Ca 0.32 -1.47 -0.28 0.00 -1.03 0.00 0.00 54.13 51.68 1jwb s LEU 66 Cb -0.08 -0.78 0.08 0.00 0.03 0.00 0.00 46.19 45.45 1jwb s LEU 66 CO 0.24 -0.60 0.74 -0.89 0.23 0.00 0.00 176.35 176.06 1jwb s THR 67 N -2.83 0.00 0.13 5.49 2.01 -1.26 -4.72 115.64 114.47 1jwb s THR 67 Ca 0.26 0.00 -0.35 0.00 0.31 0.00 0.00 61.69 61.91 1jwb s THR 67 Cb 0.07 -1.00 -0.16 0.00 0.01 0.00 0.00 72.50 71.43 1jwb s THR 67 CO 0.13 0.00 1.37 -0.67 -0.69 0.00 0.00 174.62 174.76 1jwb n ASP 68 N 0.24 2.02 0.00 3.53 -0.08 -1.26 0.18 116.55 121.18 1jwb n ASP 68 Ca -0.15 1.12 0.00 0.00 -1.51 0.00 0.00 54.79 54.25 1jwb n ASP 68 Cb 0.61 -1.27 0.00 0.00 2.34 0.00 0.00 41.12 42.79 1jwb n ASP 68 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1jwb n GLY 69 N 2.59 0.67 3.70 0.27 0.00 -1.26 -5.05 105.19 106.11 1jwb n GLY 69 Ca 0.17 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.77 1jwb n GLY 69 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1jwb s ASP 70 N -2.64 7.26 -0.14 1.61 1.11 0.47 -4.96 116.67 119.37 1jwb s ASP 70 Ca 0.00 1.54 -0.15 0.00 0.18 0.00 0.00 52.55 54.12 1jwb s ASP 70 Cb 0.00 -2.55 -0.05 0.00 1.07 0.00 0.00 42.92 41.40 1jwb s ASP 70 CO 0.00 -0.36 0.35 -0.70 1.18 0.00 0.00 175.17 175.63 1jwb s GLU 71 N 1.62 4.26 -0.07 8.23 2.12 -1.26 -3.12 118.70 130.48 1jwb s GLU 71 Ca 0.48 0.20 0.03 0.00 0.36 0.00 0.00 54.97 56.05 1jwb s GLU 71 Cb -0.19 -3.42 0.01 0.00 0.26 0.00 0.00 34.13 30.79 1jwb s GLU 71 CO 0.21 0.24 -0.16 0.08 -0.54 0.00 0.00 175.26 175.08 1jwb s VAL 72 N 0.45 1.42 -0.11 3.70 1.01 0.37 -1.02 120.40 126.21 1jwb s VAL 72 Ca 0.19 -0.66 0.03 0.00 0.00 0.00 0.00 61.98 61.54 1jwb s VAL 72 Cb -0.14 -1.25 0.01 0.00 0.00 0.00 0.00 36.38 35.00 1jwb s VAL 72 CO 0.06 0.42 -0.20 0.00 0.00 0.00 0.00 175.10 175.37 1jwb s ALA 73 N 0.44 1.98 -0.15 5.51 0.00 -0.70 0.24 121.76 129.08 1jwb s ALA 73 Ca -0.13 -0.88 -0.04 0.00 0.00 0.00 0.00 51.96 50.91 1jwb s ALA 73 Cb -0.15 -0.83 -0.03 0.00 0.00 0.00 0.00 23.12 22.11 1jwb s ALA 73 CO 0.05 0.11 -0.04 -0.06 0.00 0.00 0.00 175.76 175.82 1jwb s PHE 74 N 0.63 3.03 0.11 0.00 2.99 -0.24 -1.39 117.98 123.11 1jwb s PHE 74 Ca -0.13 -0.28 -0.25 0.00 0.00 0.00 0.00 56.93 56.27 1jwb s PHE 74 Cb -0.16 -1.95 0.08 0.00 0.00 0.00 0.00 43.02 40.98 1jwb s PHE 74 CO 0.03 -0.02 0.77 -0.59 -0.00 0.00 0.00 175.22 175.42 1jwb s PHE 75 N 0.31 -0.38 0.36 0.36 -0.12 -0.68 -1.49 117.98 116.33 1jwb s PHE 75 Ca -0.04 0.16 -0.25 0.00 -0.05 0.00 0.00 56.93 56.76 1jwb s PHE 75 Cb -0.14 0.58 -0.10 0.00 -0.63 0.00 0.00 43.02 42.73 1jwb s PHE 75 CO 0.03 -0.77 0.95 -2.14 -0.05 0.00 0.00 175.22 173.24 1jwb s PRO 76 N -3.47 4.47 0.86 1.99 0.02 -1.26 0.04 135.00 137.66 1jwb s PRO 76 Ca 0.05 1.28 -0.12 0.00 0.02 0.00 0.00 61.00 62.22 1jwb s PRO 76 Cb -0.02 -2.62 0.11 0.00 0.02 0.00 0.00 34.50 32.00 1jwb s PRO 76 CO -0.07 0.18 1.15 -1.25 -0.33 0.00 0.00 177.00 176.68 1jwb s PRO 77 N -2.38 1.53 -0.13 5.54 0.04 -1.26 -4.81 135.00 133.53 1jwb s PRO 77 Ca 0.54 0.25 -0.06 0.00 0.04 0.00 0.00 61.00 61.77 1jwb s PRO 77 Cb -0.16 -1.89 0.06 0.00 0.04 0.00 0.00 34.50 32.55 1jwb s PRO 77 CO 0.21 -1.92 0.30 0.08 0.04 0.00 0.00 177.00 175.71 1jwb s VAL 78 N -3.38 -0.20 0.00 -0.36 1.01 -1.26 -4.98 120.40 111.23 1jwb s VAL 78 Ca 0.63 0.18 0.00 0.00 0.00 0.00 0.00 61.98 62.78 1jwb s VAL 78 Cb -0.13 -0.47 0.00 0.00 0.00 0.00 0.00 36.38 35.77 1jwb s VAL 78 CO 0.52 0.07 0.49 0.35 0.00 0.00 0.00 175.10 176.53 1jwb n THR 79 N 4.66 0.09 -1.82 3.92 -2.24 -1.26 -5.05 114.28 112.56 1jwb n THR 79 Ca -0.18 -0.48 -0.29 0.00 -2.27 0.00 0.00 64.05 60.82 1jwb n THR 79 Cb 0.52 1.07 0.14 0.00 -2.10 0.00 0.00 70.33 69.96 1jwb n THR 79 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1jwb s GLY 80 N -0.09 1.66 0.00 3.38 0.00 -1.26 -5.39 107.32 105.63 1jwb s GLY 80 Ca 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 44.72 43.86 1jwb s GLY 80 CO 0.00 -0.24 0.00 0.61 0.00 0.00 0.00 173.10 173.47