#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh1 s ILE 4 N 0.00 0.52 -0.16 3.15 1.01 -0.73 -3.47 121.20 121.51 2wh1 s ILE 4 Ca 0.00 -0.13 -0.16 0.00 0.00 0.00 0.00 60.65 60.36 2wh1 s ILE 4 Cb 0.00 -0.75 -0.04 0.00 0.01 0.00 0.00 42.46 41.67 2wh1 s ILE 4 CO 0.00 0.15 0.37 -0.60 0.00 0.00 0.00 174.94 174.86 2wh1 s ARG 5 N 1.90 4.25 -0.04 2.79 3.52 -0.55 -2.81 118.95 128.01 2wh1 s ARG 5 Ca 0.03 0.21 0.04 0.00 -0.13 0.00 0.00 55.73 55.89 2wh1 s ARG 5 Cb -0.14 -3.46 -0.01 0.00 -1.56 0.00 0.00 34.95 29.79 2wh1 s ARG 5 CO -0.06 0.13 -0.17 0.96 -0.81 0.00 0.00 175.30 175.35 2wh1 s ILE 6 N 0.77 1.41 -0.14 4.11 -4.36 -1.15 -0.52 121.20 121.32 2wh1 s ILE 6 Ca 0.20 -0.72 -0.01 0.00 -0.26 0.00 0.00 60.65 59.86 2wh1 s ILE 6 Cb -0.14 -1.20 -0.02 0.00 1.25 0.00 0.00 42.46 42.35 2wh1 s ILE 6 CO 0.07 0.40 -0.11 -0.54 0.24 0.00 0.00 174.94 175.00 2wh1 s LYS 7 N -0.05 3.44 -0.63 0.37 -0.14 0.93 -3.54 119.74 120.12 2wh1 s LYS 7 Ca -0.02 -0.65 0.05 0.00 -1.36 0.00 0.00 55.97 53.99 2wh1 s LYS 7 Cb -0.10 -2.71 0.16 0.00 -1.68 0.00 0.00 37.83 33.49 2wh1 s LYS 7 CO 0.02 0.19 0.42 -0.51 -0.76 0.00 0.00 175.35 174.71 2wh1 s LEU 8 N 0.43 4.20 -0.64 3.17 1.43 -0.99 -0.88 118.68 125.40 2wh1 s LEU 8 Ca -0.08 -3.56 -0.22 0.00 -1.03 0.00 0.00 54.13 49.24 2wh1 s LEU 8 Cb -0.15 -1.45 0.08 0.00 0.03 0.00 0.00 46.19 44.69 2wh1 s LEU 8 CO 0.04 -0.13 0.91 -0.13 0.23 0.00 0.00 176.35 177.28 2wh1 s ARG 9 N -0.99 3.10 0.38 1.70 0.52 -0.58 -2.99 118.95 120.09 2wh1 s ARG 9 Ca 0.24 -0.93 0.04 0.00 -0.52 0.00 0.00 55.73 54.56 2wh1 s ARG 9 Cb -0.08 -4.24 -0.05 0.00 0.52 0.00 0.00 34.95 31.11 2wh1 s ARG 9 CO -0.13 -1.76 0.07 0.20 0.02 0.00 0.00 175.30 173.69 2wh1 s GLY 10 N 3.67 2.40 -0.16 -3.53 0.00 -0.95 -2.15 107.32 106.58 2wh1 s GLY 10 Ca 0.20 -1.63 -0.19 0.00 0.00 0.00 0.00 44.72 43.10 2wh1 s GLY 10 CO 0.09 -1.89 0.38 0.74 0.00 0.00 0.00 173.10 172.42 2wh1 h PHE 11 N 1.89 0.17 -3.28 1.90 0.05 -1.81 -1.01 116.94 114.86 2wh1 h PHE 11 Ca -0.40 -0.13 -0.56 0.00 3.82 0.00 0.00 57.97 60.70 2wh1 h PHE 11 Cb 1.26 -0.01 -0.04 0.00 2.00 0.00 0.00 35.95 39.17 2wh1 h PHE 11 CO 0.99 1.50 -0.14 0.34 -0.18 0.00 0.00 178.31 180.81 2wh1 s ASP 12 N -6.86 6.73 0.09 2.17 3.68 -1.26 -4.35 116.67 116.86 2wh1 s ASP 12 Ca -0.25 0.95 0.17 0.00 2.13 0.00 0.00 52.55 55.56 2wh1 s ASP 12 Cb 0.05 -2.24 -0.11 0.00 -1.45 0.00 0.00 42.92 39.17 2wh1 s ASP 12 CO 0.67 0.09 0.87 1.12 0.13 0.00 0.00 175.17 178.05 2wh1 h HIS 13 N 3.40 0.00 0.00 -5.34 2.07 -1.97 -3.33 115.15 109.98 2wh1 h HIS 13 Ca -0.48 0.00 0.00 0.00 -2.85 0.00 0.00 60.37 57.04 2wh1 h HIS 13 Cb 1.19 0.00 0.00 0.00 2.57 0.00 0.00 27.41 31.17 2wh1 h HIS 13 CO 0.65 0.50 0.00 1.63 -3.07 0.00 0.00 177.93 177.64 2wh1 n LYS 14 N -2.87 0.36 0.00 5.12 5.02 -1.26 -0.56 118.16 123.97 2wh1 n LYS 14 Ca -0.08 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.21 2wh1 n LYS 14 Cb 0.80 -1.06 0.00 0.00 -0.02 0.00 0.00 35.03 34.75 2wh1 n LYS 14 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2wh1 n THR 15 N -0.21 0.00 -0.12 -0.18 -2.24 -1.25 -4.76 114.28 105.51 2wh1 n THR 15 Ca 0.00 -0.09 -0.25 0.00 -2.27 0.00 0.00 64.05 61.44 2wh1 n THR 15 Cb 0.03 0.64 -0.11 0.00 -2.10 0.00 0.00 70.33 68.79 2wh1 n THR 15 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 2wh1 n LEU 16 N -0.36 2.23 -1.20 3.22 4.77 0.07 -2.29 117.00 123.44 2wh1 n LEU 16 Ca 0.00 0.24 0.00 0.00 -0.03 0.00 0.00 56.01 56.22 2wh1 n LEU 16 Cb 0.00 -0.89 0.00 0.00 -2.33 0.00 0.00 43.42 40.20 2wh1 n LEU 16 CO 0.00 0.63 0.49 0.47 -1.33 0.00 0.00 177.39 177.65 2wh1 n ASP 17 N -4.00 2.77 0.00 -1.43 9.92 0.28 0.18 116.55 124.27 2wh1 n ASP 17 Ca -0.47 -1.66 0.00 0.00 -0.53 0.00 0.00 54.79 52.13 2wh1 n ASP 17 Cb 0.89 -0.52 0.00 0.00 -0.64 0.00 0.00 41.12 40.85 2wh1 n ASP 17 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2wh1 n ALA 18 N 0.95 0.07 -0.02 2.24 0.00 -1.26 -4.72 120.51 117.78 2wh1 n ALA 18 Ca 0.00 0.00 0.06 0.00 0.00 0.00 0.00 53.44 53.50 2wh1 n ALA 18 Cb 0.37 0.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.67 2wh1 n ALA 18 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 2wh1 n SER 19 N -0.13 0.11 -0.06 0.00 3.41 -0.45 -3.41 113.62 113.09 2wh1 n SER 19 Ca 0.00 0.04 -0.03 0.00 -0.26 0.00 0.00 58.87 58.62 2wh1 n SER 19 Cb 0.00 1.60 -0.01 0.00 -0.26 0.00 0.00 64.21 65.54 2wh1 n SER 19 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2wh1 h ALA 20 N 1.78 0.00 0.00 7.33 0.00 -0.52 -3.06 119.26 124.79 2wh1 h ALA 20 Ca -0.11 -0.35 0.00 0.00 0.00 0.00 0.00 54.91 54.45 2wh1 h ALA 20 Cb 1.27 0.34 0.00 0.00 0.00 0.00 0.00 17.79 19.40 2wh1 h ALA 20 CO 0.01 0.34 0.04 0.94 0.00 0.00 0.00 179.25 180.58 2wh1 n GLN 21 N -4.58 0.03 -0.00 0.00 7.27 -1.26 -0.50 117.38 118.33 2wh1 n GLN 21 Ca -0.05 0.50 -0.21 0.00 0.07 0.00 0.00 57.00 57.31 2wh1 n GLN 21 Cb 0.18 -1.63 -0.14 0.00 2.41 0.00 0.00 30.24 31.06 2wh1 n GLN 21 CO 0.00 0.00 0.00 -0.22 0.07 0.00 0.00 177.06 176.91 2wh1 h LYS 22 N 0.00 0.22 0.00 3.69 3.11 -1.68 -3.34 116.57 118.57 2wh1 h LYS 22 Ca 0.00 -0.38 -0.07 0.00 -2.81 0.00 0.00 60.65 57.40 2wh1 h LYS 22 Cb 0.07 0.14 -0.01 0.00 -1.00 0.00 0.00 32.23 31.43 2wh1 h LYS 22 CO 0.00 1.18 -0.32 0.82 -2.81 0.00 0.00 179.45 178.32 2wh1 h ILE 23 N -0.32 0.82 0.00 2.00 2.04 -0.68 -3.23 117.51 118.14 2wh1 h ILE 23 Ca -0.33 -1.33 0.00 0.00 1.00 0.00 0.00 64.86 64.20 2wh1 h ILE 23 Cb 1.75 1.83 0.00 0.00 -0.74 0.00 0.00 36.82 39.66 2wh1 h ILE 23 CO 0.03 0.32 0.00 0.52 0.00 0.00 0.00 178.15 179.02 2wh1 n VAL 24 N -3.55 0.00 0.65 1.67 0.31 0.34 -2.97 118.33 114.77 2wh1 n VAL 24 Ca -0.00 1.03 0.00 0.00 -0.01 0.00 0.00 64.34 65.36 2wh1 n VAL 24 Cb 0.46 -1.98 0.00 0.00 -0.91 0.00 0.00 33.84 31.41 2wh1 n VAL 24 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2wh1 n GLU 25 N -0.64 0.50 -0.09 5.55 1.02 -1.26 -1.26 120.64 124.46 2wh1 n GLU 25 Ca 0.00 0.00 0.11 0.00 -0.02 0.00 0.00 57.16 57.25 2wh1 n GLU 25 Cb 0.00 -1.18 0.15 0.00 -0.02 0.00 0.00 31.44 30.39 2wh1 n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2wh1 n ALA 26 N 0.03 2.43 0.00 0.62 0.00 -1.16 -4.16 120.51 118.28 2wh1 n ALA 26 Ca 0.00 -0.83 0.00 0.00 0.00 0.00 0.00 53.44 52.61 2wh1 n ALA 26 Cb 0.09 -0.78 0.00 0.00 0.00 0.00 0.00 19.45 18.76 2wh1 n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wh1 n ALA 27 N 1.32 0.84 -0.17 0.00 0.00 -0.39 -4.69 120.51 117.42 2wh1 n ALA 27 Ca 0.16 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.56 2wh1 n ALA 27 Cb 0.57 0.00 0.06 0.00 0.00 0.00 0.00 19.45 20.08 2wh1 n ALA 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wh1 h ARG 28 N 0.00 0.41 0.00 0.00 3.08 -1.44 -1.51 114.38 114.92 2wh1 h ARG 28 Ca 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.03 2wh1 h ARG 28 Cb 0.00 -0.09 0.00 0.00 0.08 0.00 0.00 29.97 29.96 2wh1 h ARG 28 CO 0.00 0.27 -0.10 -2.13 -1.07 0.00 0.00 179.97 176.95 2wh1 n ARG 29 N -4.95 0.15 -2.61 0.04 0.63 -1.26 -4.11 116.66 104.55 2wh1 n ARG 29 Ca 0.05 0.11 -0.31 0.00 -0.92 0.00 0.00 57.85 56.78 2wh1 n ARG 29 Cb 0.18 -1.66 -0.01 0.00 0.45 0.00 0.00 32.46 31.43 2wh1 n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 2wh1 n SER 30 N -1.91 5.45 0.00 6.15 3.41 -0.57 -5.04 113.62 121.10 2wh1 n SER 30 Ca 0.06 -3.72 0.00 0.00 -0.26 0.00 0.00 58.87 54.95 2wh1 n SER 30 Cb 0.39 -0.70 0.00 0.00 -0.26 0.00 0.00 64.21 63.64 2wh1 n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2wh1 n GLY 31 N -0.33 0.61 3.61 5.00 0.00 -1.21 -4.29 105.19 108.58 2wh1 n GLY 31 Ca 0.39 -1.81 -0.37 0.00 0.00 0.00 0.00 46.02 44.24 2wh1 n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wh1 n ALA 32 N -1.00 -0.06 -0.57 4.61 0.00 -1.26 -4.85 120.51 117.38 2wh1 n ALA 32 Ca 0.00 -0.11 -0.10 0.00 0.00 0.00 0.00 53.44 53.23 2wh1 n ALA 32 Cb 0.00 -2.11 0.17 0.00 0.00 0.00 0.00 19.45 17.51 2wh1 n ALA 32 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 2wh1 n GLN 33 N -1.49 -3.65 -3.87 0.00 6.02 -1.26 -4.48 117.38 108.64 2wh1 n GLN 33 Ca 0.13 -0.86 -0.09 0.00 -0.01 0.00 0.00 57.00 56.17 2wh1 n GLN 33 Cb 0.49 -1.11 -0.06 0.00 1.02 0.00 0.00 30.24 30.58 2wh1 n GLN 33 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 2wh1 s VAL 34 N -1.67 0.08 -0.25 5.09 1.01 -1.26 -3.59 120.40 119.81 2wh1 s VAL 34 Ca 0.39 -1.17 -0.11 0.00 0.00 0.00 0.00 61.98 61.10 2wh1 s VAL 34 Cb -0.07 -1.62 -0.05 0.00 0.00 0.00 0.00 36.38 34.64 2wh1 s VAL 34 CO 0.33 -0.35 0.17 -0.94 0.00 0.00 0.00 175.10 174.30 2wh1 s SER 35 N -2.91 6.09 0.99 3.32 1.04 -1.08 -4.96 113.70 116.18 2wh1 s SER 35 Ca 0.12 0.08 -0.28 0.00 0.48 0.00 0.00 55.95 56.35 2wh1 s SER 35 Cb 0.03 -2.11 -0.20 0.00 0.10 0.00 0.00 66.02 63.84 2wh1 s SER 35 CO -0.04 0.03 -1.55 0.61 0.98 0.00 0.00 173.24 173.28 2wh1 n GLY 36 N 4.50 -2.96 3.55 7.32 0.00 -1.26 -3.69 105.19 112.65 2wh1 n GLY 36 Ca -0.15 -0.11 -0.39 0.00 0.00 0.00 0.00 46.02 45.37 2wh1 n GLY 36 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 2wh1 s PRO 37 N -1.98 2.82 -0.40 1.61 0.02 -1.26 -4.56 135.00 131.25 2wh1 s PRO 37 Ca 0.35 0.32 -0.29 0.00 0.02 0.00 0.00 61.00 61.40 2wh1 s PRO 37 Cb 0.11 -4.32 0.02 0.00 0.02 0.00 0.00 34.50 30.33 2wh1 s PRO 37 CO 0.65 -2.53 1.14 0.96 -0.33 0.00 0.00 177.00 176.89 2wh1 s ILE 38 N 7.93 4.31 -0.41 2.83 -4.36 0.48 -4.77 121.20 127.21 2wh1 s ILE 38 Ca 0.56 1.42 -0.27 0.00 -0.26 0.00 0.00 60.65 62.10 2wh1 s ILE 38 Cb -0.11 -4.48 0.02 0.00 1.25 0.00 0.00 42.46 39.14 2wh1 s ILE 38 CO 0.19 -0.76 1.03 -2.16 0.24 0.00 0.00 174.94 173.48 2wh1 s PRO 39 N 4.14 3.81 0.14 0.37 0.04 -1.26 -1.85 135.00 140.40 2wh1 s PRO 39 Ca 0.48 0.62 -0.02 0.00 0.04 0.00 0.00 61.00 62.12 2wh1 s PRO 39 Cb -0.10 -3.84 -0.05 0.00 0.04 0.00 0.00 34.50 30.55 2wh1 s PRO 39 CO 0.25 -1.12 0.34 -0.48 0.04 0.00 0.00 177.00 176.03 2wh1 s LEU 40 N 3.87 4.28 0.30 -3.56 2.34 -1.13 -5.03 118.68 119.74 2wh1 s LEU 40 Ca 0.43 0.45 -0.23 0.00 0.06 0.00 0.00 54.13 54.84 2wh1 s LEU 40 Cb -0.10 -3.18 -0.15 0.00 -0.56 0.00 0.00 46.19 42.19 2wh1 s LEU 40 CO 0.23 0.05 0.26 -2.65 -1.06 0.00 0.00 176.35 173.19 2wh1 n PRO 41 N -0.09 0.00 -3.47 1.48 -0.02 -1.26 -4.26 135.00 127.39 2wh1 n PRO 41 Ca -0.04 0.00 -0.35 0.00 -2.02 0.00 0.00 63.50 61.09 2wh1 n PRO 41 Cb 0.52 -0.95 -0.06 0.00 -0.02 0.00 0.00 33.50 33.00 2wh1 n PRO 41 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 2wh1 s THR 42 N -1.30 4.97 -0.31 3.45 2.01 -1.26 -4.71 115.64 118.49 2wh1 s THR 42 Ca 0.58 0.66 -0.09 0.00 0.31 0.00 0.00 61.69 63.15 2wh1 s THR 42 Cb -0.73 -3.69 -0.00 0.00 0.01 0.00 0.00 72.50 68.09 2wh1 s THR 42 CO 0.57 0.29 0.13 -0.13 -0.69 0.00 0.00 174.62 174.79 2wh1 s ARG 43 N -1.87 3.27 0.34 4.92 1.81 -1.20 -4.96 118.95 121.26 2wh1 s ARG 43 Ca 0.35 -0.76 0.08 0.00 -1.72 0.00 0.00 55.73 53.68 2wh1 s ARG 43 Cb -0.15 -3.52 -0.04 0.00 -0.45 0.00 0.00 34.95 30.80 2wh1 s ARG 43 CO 0.18 -0.43 0.20 0.08 -0.68 0.00 0.00 175.30 174.66 2wh1 s VAL 44 N 1.58 3.14 -0.49 3.52 1.01 -1.26 -2.26 120.40 125.64 2wh1 s VAL 44 Ca 0.04 -1.58 0.06 0.00 0.00 0.00 0.00 61.98 60.51 2wh1 s VAL 44 Cb -0.17 -3.04 0.38 0.00 0.00 0.00 0.00 36.38 33.55 2wh1 s VAL 44 CO 0.05 -0.16 1.00 0.54 0.00 0.00 0.00 175.10 176.52 2wh1 n ARG 45 N -1.24 2.99 -0.81 2.72 5.12 -1.08 -4.89 116.66 119.47 2wh1 n ARG 45 Ca -0.02 -4.50 -0.43 0.00 -1.93 0.00 0.00 57.85 50.97 2wh1 n ARG 45 Cb 0.61 -2.13 -0.09 0.00 -1.16 0.00 0.00 32.46 29.68 2wh1 n ARG 45 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 2wh1 n ARG 46 N -0.29 0.63 -3.92 5.56 1.74 -1.26 -3.75 116.66 115.37 2wh1 n ARG 46 Ca 0.32 -1.38 -0.36 0.00 -0.77 0.00 0.00 57.85 55.67 2wh1 n ARG 46 Cb 0.55 -2.72 -0.06 0.00 -1.02 0.00 0.00 32.46 29.21 2wh1 n ARG 46 CO 0.00 0.00 0.00 -0.59 -1.52 0.00 0.00 177.63 175.52 2wh1 s PHE 47 N 6.50 3.55 0.38 -1.55 -0.12 -0.87 -4.96 117.98 120.91 2wh1 s PHE 47 Ca 0.65 0.45 0.08 0.00 -0.05 0.00 0.00 56.93 58.05 2wh1 s PHE 47 Cb 0.14 -1.89 -0.02 0.00 -0.63 0.00 0.00 43.02 40.62 2wh1 s PHE 47 CO 0.25 0.69 0.36 0.99 -0.05 0.00 0.00 175.22 177.46 2wh1 s THR 48 N -1.11 3.10 -0.09 -4.49 2.01 -1.26 -1.74 115.64 112.05 2wh1 s THR 48 Ca 0.19 -1.31 -0.19 0.00 0.31 0.00 0.00 61.69 60.69 2wh1 s THR 48 Cb -0.12 -3.09 0.04 0.00 0.01 0.00 0.00 72.50 69.34 2wh1 s THR 48 CO 0.09 -0.08 0.45 -0.69 -0.69 0.00 0.00 174.62 173.70 2wh1 s VAL 49 N -2.38 0.02 -0.23 3.82 1.01 -0.41 -4.94 120.40 117.29 2wh1 s VAL 49 Ca 0.46 -0.18 -0.29 0.00 0.00 0.00 0.00 61.98 61.96 2wh1 s VAL 49 Cb -0.05 -0.70 -0.01 0.00 0.00 0.00 0.00 36.38 35.62 2wh1 s VAL 49 CO 0.28 -0.10 1.31 0.27 0.00 0.00 0.00 175.10 176.86 2wh1 s ILE 50 N -0.62 4.16 0.00 2.22 -0.00 -1.26 -0.46 121.20 125.24 2wh1 s ILE 50 Ca -0.07 1.36 0.00 0.00 -0.00 0.00 0.00 60.65 61.93 2wh1 s ILE 50 Cb -0.03 -4.04 0.00 0.00 -0.00 0.00 0.00 42.46 38.38 2wh1 s ILE 50 CO 0.04 -0.31 0.40 0.54 -0.00 0.00 0.00 174.94 175.61 2wh1 n ARG 51 N 7.03 0.00 -1.36 0.37 1.74 -1.24 -4.74 116.66 118.45 2wh1 n ARG 51 Ca 0.15 0.32 -0.43 0.00 -0.77 0.00 0.00 57.85 57.11 2wh1 n ARG 51 Cb 0.46 -0.90 -0.01 0.00 -1.02 0.00 0.00 32.46 30.99 2wh1 n ARG 51 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2wh1 n GLY 52 N -0.71 -2.16 0.06 -0.13 0.00 -1.26 -4.91 105.19 96.07 2wh1 n GLY 52 Ca 0.00 0.10 -0.13 0.00 0.00 0.00 0.00 46.02 45.99 2wh1 n GLY 52 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2wh1 h PRO 53 N 0.64 -0.03 0.00 1.61 0.13 -2.01 -3.41 132.00 128.93 2wh1 h PRO 53 Ca -0.35 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.78 2wh1 h PRO 53 Cb 1.43 0.01 0.00 0.00 0.13 0.00 0.00 31.00 32.57 2wh1 h PRO 53 CO 0.51 0.33 0.00 0.34 -0.23 0.00 0.00 178.00 178.95 2wh1 n PHE 54 N -4.93 0.00 -3.62 1.56 7.35 -1.26 -5.01 117.46 111.55 2wh1 n PHE 54 Ca -0.08 0.00 -0.13 0.00 -0.76 0.00 0.00 57.45 56.47 2wh1 n PHE 54 Cb 0.20 0.00 -0.07 0.00 0.35 0.00 0.00 39.48 39.96 2wh1 n PHE 54 CO 0.00 0.00 0.00 -1.59 -0.76 0.00 0.00 176.76 174.41 2wh1 s LYS 55 N -0.35 0.80 0.00 -4.13 -2.85 -1.26 -5.04 119.74 106.90 2wh1 s LYS 55 Ca 0.00 0.85 0.00 0.00 -1.00 0.00 0.00 55.97 55.82 2wh1 s LYS 55 Cb 0.00 0.39 0.00 0.00 -2.06 0.00 0.00 37.83 36.16 2wh1 s LYS 55 CO 0.00 -0.11 0.00 0.72 0.10 0.00 0.00 175.35 176.06 2wh1 n HIS 56 N 2.42 0.00 0.00 1.78 8.25 -1.26 -4.97 115.22 121.44 2wh1 n HIS 56 Ca -0.14 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.32 2wh1 n HIS 56 Cb 0.55 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.66 2wh1 n HIS 56 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 2wh1 n LYS 57 N 0.00 0.00 0.00 -0.41 4.76 -1.26 -4.31 118.16 116.94 2wh1 n LYS 57 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 2wh1 n LYS 57 Cb 0.00 -1.07 0.00 0.00 -1.84 0.00 0.00 35.03 32.12 2wh1 n LYS 57 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 2wh1 n ASP 58 N -0.18 0.45 -0.19 4.39 8.00 -1.26 -4.94 116.55 122.82 2wh1 n ASP 58 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 2wh1 n ASP 58 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 2wh1 n ASP 58 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 2wh1 n SER 59 N 0.00 0.00 -0.16 -2.24 3.41 -1.26 -4.63 113.62 108.74 2wh1 n SER 59 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 2wh1 n SER 59 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 2wh1 n SER 59 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2wh1 n ARG 60 N 0.32 3.63 -3.65 4.33 1.74 -1.26 -3.73 116.66 118.04 2wh1 n ARG 60 Ca 0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 57.85 57.00 2wh1 n ARG 60 Cb 0.00 0.00 -0.08 0.00 -1.02 0.00 0.00 32.46 31.36 2wh1 n ARG 60 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 2wh1 s GLU 61 N 1.14 0.67 0.13 5.56 2.12 0.40 -4.70 118.70 124.01 2wh1 s GLU 61 Ca 0.00 1.16 0.11 0.00 0.36 0.00 0.00 54.97 56.60 2wh1 s GLU 61 Cb 0.00 0.12 -0.04 0.00 0.26 0.00 0.00 34.13 34.47 2wh1 s GLU 61 CO 0.00 -0.15 -0.25 -3.38 -0.54 0.00 0.00 175.26 170.94 2wh1 s HIS 62 N 1.59 2.35 0.06 5.30 -3.43 -1.26 -1.29 115.29 118.60 2wh1 s HIS 62 Ca -0.10 -0.36 0.07 0.00 -0.80 0.00 0.00 55.06 53.88 2wh1 s HIS 62 Cb -0.05 -1.26 -0.03 0.00 -1.43 0.00 0.00 32.58 29.81 2wh1 s HIS 62 CO -0.19 0.35 -0.20 -0.06 -2.00 0.00 0.00 174.74 172.65 2wh1 s PHE 63 N -1.10 1.76 0.01 0.38 0.08 -0.71 -4.97 117.98 113.44 2wh1 s PHE 63 Ca 0.15 -0.38 0.06 0.00 0.12 0.00 0.00 56.93 56.88 2wh1 s PHE 63 Cb -0.10 -1.03 -0.02 0.00 -0.57 0.00 0.00 43.02 41.30 2wh1 s PHE 63 CO 0.07 0.12 -0.19 -1.83 -0.10 0.00 0.00 175.22 173.29 2wh1 s GLU 64 N -1.37 1.37 -0.37 0.44 -1.05 -1.26 -2.05 118.70 114.41 2wh1 s GLU 64 Ca 0.07 -0.77 -0.03 0.00 -0.15 0.00 0.00 54.97 54.09 2wh1 s GLU 64 Cb -0.09 -1.39 0.09 0.00 -0.44 0.00 0.00 34.13 32.30 2wh1 s GLU 64 CO 0.02 0.37 0.14 -1.17 0.95 0.00 0.00 175.26 175.57 2wh1 s LEU 65 N -0.80 4.81 0.01 1.83 2.96 -1.25 -4.86 118.68 121.39 2wh1 s LEU 65 Ca 0.06 -1.76 -0.28 0.00 -0.22 0.00 0.00 54.13 51.93 2wh1 s LEU 65 Cb -0.08 -1.80 -0.04 0.00 0.50 0.00 0.00 46.19 44.78 2wh1 s LEU 65 CO 0.00 -0.45 0.91 -0.13 -1.32 0.00 0.00 176.35 175.36 2wh1 s ARG 66 N 1.19 4.56 -0.53 1.98 0.52 -1.26 -2.63 118.95 122.77 2wh1 s ARG 66 Ca 0.04 1.29 -0.02 0.00 -0.52 0.00 0.00 55.73 56.52 2wh1 s ARG 66 Cb -0.22 -3.43 0.14 0.00 0.52 0.00 0.00 34.95 31.96 2wh1 s ARG 66 CO -0.03 0.05 0.33 0.99 0.02 0.00 0.00 175.30 176.66 2wh1 s THR 67 N 0.69 3.43 0.07 0.02 2.01 -0.96 -4.47 115.64 116.44 2wh1 s THR 67 Ca 0.47 -2.66 -0.29 0.00 0.31 0.00 0.00 61.69 59.51 2wh1 s THR 67 Cb -0.21 -3.29 -0.05 0.00 0.01 0.00 0.00 72.50 68.96 2wh1 s THR 67 CO 0.26 -0.80 0.95 -1.00 -0.69 0.00 0.00 174.62 173.34 2wh1 s HIS 68 N 0.36 3.76 -0.10 4.92 3.76 -0.38 -3.27 115.29 124.33 2wh1 s HIS 68 Ca 0.14 1.74 0.04 0.00 -0.15 0.00 0.00 55.06 56.82 2wh1 s HIS 68 Cb -0.22 -3.05 0.00 0.00 1.11 0.00 0.00 32.58 30.42 2wh1 s HIS 68 CO -0.04 0.15 -0.24 -0.80 -0.85 0.00 0.00 174.74 172.96 2wh1 s ASN 69 N 0.30 3.08 -0.01 1.40 0.01 -1.26 -2.25 114.94 116.21 2wh1 s ASN 69 Ca 0.48 -0.56 0.06 0.00 -0.71 0.00 0.00 52.86 52.12 2wh1 s ASN 69 Cb -0.22 -1.41 -0.03 0.00 0.41 0.00 0.00 41.25 40.00 2wh1 s ASN 69 CO 0.29 0.16 -0.19 -0.60 -1.51 0.00 0.00 177.10 175.25 2wh1 s ARG 70 N 0.36 2.26 -0.02 -0.60 6.06 -1.16 -2.83 118.95 123.02 2wh1 s ARG 70 Ca -0.18 -0.84 0.01 0.00 -2.50 0.00 0.00 55.73 52.21 2wh1 s ARG 70 Cb -0.18 -2.23 0.02 0.00 0.06 0.00 0.00 34.95 32.62 2wh1 s ARG 70 CO 0.09 0.58 -0.01 -1.17 -2.50 0.00 0.00 175.30 172.29 2wh1 s LEU 71 N -0.91 1.38 -0.04 -0.88 2.96 -0.77 -2.35 118.68 118.07 2wh1 s LEU 71 Ca 0.12 -0.04 -0.01 0.00 -0.22 0.00 0.00 54.13 53.98 2wh1 s LEU 71 Cb -0.10 -0.22 0.03 0.00 0.50 0.00 0.00 46.19 46.40 2wh1 s LEU 71 CO 0.01 -0.06 0.08 -0.69 -1.32 0.00 0.00 176.35 174.37 2wh1 s VAL 72 N 0.74 -0.05 -0.27 1.68 1.01 -1.23 0.18 120.40 122.45 2wh1 s VAL 72 Ca -0.08 0.19 0.02 0.00 0.00 0.00 0.00 61.98 62.12 2wh1 s VAL 72 Cb -0.11 -0.14 0.07 0.00 0.00 0.00 0.00 36.38 36.20 2wh1 s VAL 72 CO -0.01 0.08 -0.03 -1.81 0.00 0.00 0.00 175.10 173.32 2wh1 s ASP 73 N 1.05 4.28 -0.16 3.32 1.11 -1.24 -2.95 116.67 122.08 2wh1 s ASP 73 Ca -0.08 -1.53 -0.29 0.00 0.18 0.00 0.00 52.55 50.82 2wh1 s ASP 73 Cb -0.12 -1.38 -0.01 0.00 1.07 0.00 0.00 42.92 42.48 2wh1 s ASP 73 CO -0.04 -0.27 1.21 0.27 1.18 0.00 0.00 175.17 177.51 2wh1 s ILE 74 N 1.20 4.37 0.00 0.77 -4.36 -1.12 -2.65 121.20 119.40 2wh1 s ILE 74 Ca -0.01 1.66 0.00 0.00 -0.26 0.00 0.00 60.65 62.03 2wh1 s ILE 74 Cb -0.19 -4.07 0.00 0.00 1.25 0.00 0.00 42.46 39.45 2wh1 s ILE 74 CO -0.08 -0.12 0.00 2.30 0.24 0.00 0.00 174.94 177.28 2wh1 n ILE 75 N 5.24 0.00 -1.48 8.37 -5.35 -1.24 0.28 119.36 125.18 2wh1 n ILE 75 Ca 0.13 0.00 -0.47 0.00 -0.27 0.00 0.00 62.75 62.14 2wh1 n ILE 75 Cb 0.45 -0.28 -0.07 0.00 -1.74 0.00 0.00 39.64 38.01 2wh1 n ILE 75 CO 0.00 0.00 0.00 -3.20 -1.76 0.00 0.00 176.55 171.59 2wh1 n ASN 76 N 0.00 2.08 -4.57 7.28 5.15 -1.26 -0.06 115.26 123.87 2wh1 n ASN 76 Ca 0.00 0.23 -0.20 0.00 -0.60 0.00 0.00 54.58 54.00 2wh1 n ASN 76 Cb 0.00 -1.31 -0.08 0.00 -0.53 0.00 0.00 39.78 37.86 2wh1 n ASN 76 CO 0.00 0.00 0.00 -2.16 1.40 0.00 0.00 177.26 176.50 2wh1 s PRO 77 N 6.83 1.83 1.15 1.20 0.04 -1.26 -4.29 135.00 140.49 2wh1 s PRO 77 Ca 1.10 -0.47 -0.14 0.00 0.04 0.00 0.00 61.00 61.52 2wh1 s PRO 77 Cb -0.74 -5.04 0.23 0.00 0.04 0.00 0.00 34.50 28.99 2wh1 s PRO 77 CO 0.44 -4.58 0.73 0.09 0.04 0.00 0.00 177.00 173.72 2wh1 n ASN 78 N 17.15 -1.86 -0.00 6.66 3.02 -1.26 -4.93 115.26 134.04 2wh1 n ASN 78 Ca 0.43 -0.12 0.08 0.00 -0.03 0.00 0.00 54.58 54.93 2wh1 n ASN 78 Cb 0.46 -1.18 -0.09 0.00 -0.61 0.00 0.00 39.78 38.36 2wh1 n ASN 78 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 2wh1 n ARG 79 N -4.07 1.66 -0.24 3.52 5.12 -1.26 -3.96 116.66 117.43 2wh1 n ARG 79 Ca 0.03 -0.01 0.07 0.00 -1.93 0.00 0.00 57.85 56.00 2wh1 n ARG 79 Cb 0.56 -1.26 0.19 0.00 -1.16 0.00 0.00 32.46 30.80 2wh1 n ARG 79 CO 0.00 0.00 0.00 1.63 -1.93 0.00 0.00 177.63 177.33 2wh1 n LYS 80 N -1.43 2.09 -0.03 5.56 5.02 -1.26 -3.83 118.16 124.27 2wh1 n LYS 80 Ca 0.03 -1.57 -0.03 0.00 -2.02 0.00 0.00 58.31 54.71 2wh1 n LYS 80 Cb 0.26 -1.38 -0.06 0.00 -0.02 0.00 0.00 35.03 33.84 2wh1 n LYS 80 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2wh1 n THR 81 N 0.74 0.48 0.51 -0.18 -2.24 -1.25 -4.43 114.28 107.90 2wh1 n THR 81 Ca 0.15 -0.30 0.00 0.00 -2.27 0.00 0.00 64.05 61.62 2wh1 n THR 81 Cb 0.39 -0.76 0.00 0.00 -2.10 0.00 0.00 70.33 67.87 2wh1 n THR 81 CO 0.00 0.00 0.00 -0.38 -0.57 0.00 0.00 175.07 174.12 2wh1 n ILE 82 N -2.25 0.00 0.00 2.28 2.08 -1.25 -2.89 119.36 117.34 2wh1 n ILE 82 Ca -0.11 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.20 2wh1 n ILE 82 Cb 0.72 -0.23 0.00 0.00 -0.75 0.00 0.00 39.64 39.37 2wh1 n ILE 82 CO 0.00 0.00 0.00 1.21 0.56 0.00 0.00 176.55 178.32 2wh1 n GLU 83 N 0.19 0.00 0.00 0.38 2.13 -1.26 -3.97 120.64 118.11 2wh1 n GLU 83 Ca 0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 2wh1 n GLU 83 Cb 0.10 0.00 0.00 0.00 0.27 0.00 0.00 31.44 31.81 2wh1 n GLU 83 CO 0.00 0.00 0.00 1.04 -0.41 0.00 0.00 177.13 177.76 2wh1 n GLN 84 N 0.00 0.00 0.00 5.31 3.00 -1.25 -1.18 117.38 123.25 2wh1 n GLN 84 Ca 0.00 0.30 0.00 0.00 -0.01 0.00 0.00 57.00 57.29 2wh1 n GLN 84 Cb 0.00 -1.63 0.00 0.00 0.00 0.00 0.00 30.24 28.61 2wh1 n GLN 84 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.06 178.34 2wh1 n LEU 85 N -1.28 0.00 0.25 1.08 4.77 -1.14 -3.75 117.00 116.92 2wh1 n LEU 85 Ca 0.00 0.00 0.16 0.00 -0.03 0.00 0.00 56.01 56.14 2wh1 n LEU 85 Cb 0.13 -0.07 0.72 0.00 -2.33 0.00 0.00 43.42 41.86 2wh1 n LEU 85 CO 0.00 -0.13 1.13 -0.03 -1.33 0.00 0.00 177.39 177.04 2wh1 h MET 86 N 0.00 0.00 0.00 3.23 4.05 -1.64 -2.79 114.93 117.78 2wh1 h MET 86 Ca 0.00 0.00 -0.25 0.00 -0.28 0.00 0.00 59.70 59.17 2wh1 h MET 86 Cb 0.00 0.00 -0.04 0.00 -0.80 0.00 0.00 31.60 30.76 2wh1 h MET 86 CO 0.00 0.00 -1.92 0.25 0.23 0.00 0.00 176.91 175.47 2wh1 n THR 87 N -3.09 0.92 -2.86 -0.77 -2.24 -0.33 -4.87 114.28 101.04 2wh1 n THR 87 Ca 0.02 -0.32 -0.43 0.00 -2.27 0.00 0.00 64.05 61.04 2wh1 n THR 87 Cb 0.54 -1.24 -0.03 0.00 -2.10 0.00 0.00 70.33 67.49 2wh1 n THR 87 CO 0.00 0.00 0.00 -0.22 -0.57 0.00 0.00 175.07 174.28 2wh1 s LEU 88 N -6.19 4.59 -0.08 3.22 2.96 -1.05 -5.01 118.68 117.11 2wh1 s LEU 88 Ca -0.22 -1.47 -0.04 0.00 -0.22 0.00 0.00 54.13 52.17 2wh1 s LEU 88 Cb 0.06 -2.42 -0.04 0.00 0.50 0.00 0.00 46.19 44.29 2wh1 s LEU 88 CO 0.35 -1.29 0.11 -1.81 -1.32 0.00 0.00 176.35 172.39 2wh1 s ASP 89 N 3.77 6.08 -0.27 3.68 1.01 -1.26 -4.49 116.67 125.19 2wh1 s ASP 89 Ca 0.29 0.35 0.14 0.00 0.71 0.00 0.00 52.55 54.03 2wh1 s ASP 89 Cb -0.10 -1.89 0.48 0.00 1.01 0.00 0.00 42.92 42.42 2wh1 s ASP 89 CO 0.00 0.36 1.16 0.18 0.21 0.00 0.00 175.17 177.08 2wh1 n LEU 90 N 1.73 3.46 -4.75 1.23 4.32 -1.26 -5.09 117.00 116.64 2wh1 n LEU 90 Ca -0.17 -3.99 -0.40 0.00 -0.02 0.00 0.00 56.01 51.42 2wh1 n LEU 90 Cb 0.54 -0.01 -0.05 0.00 -1.62 0.00 0.00 43.42 42.29 2wh1 n LEU 90 CO 0.34 1.63 0.75 -2.16 -1.22 0.00 0.00 177.39 176.73 2wh1 s PRO 91 N -3.62 4.70 0.00 3.23 0.04 -1.26 -4.91 135.00 133.17 2wh1 s PRO 91 Ca 0.41 1.68 0.00 0.00 0.04 0.00 0.00 61.00 63.13 2wh1 s PRO 91 Cb 0.37 -3.24 0.00 0.00 0.04 0.00 0.00 34.50 31.67 2wh1 s PRO 91 CO 0.00 0.27 0.00 -2.37 0.04 0.00 0.00 177.00 174.94 2wh1 n THR 92 N 1.58 0.00 0.00 1.26 5.66 -1.26 -4.89 114.28 116.63 2wh1 n THR 92 Ca -0.00 -0.18 0.00 0.00 -3.05 0.00 0.00 64.05 60.81 2wh1 n THR 92 Cb 0.46 0.80 0.00 0.00 -1.55 0.00 0.00 70.33 70.04 2wh1 n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 2wh1 n GLY 93 N 0.70 0.00 3.02 1.09 0.00 -1.26 -5.16 105.19 103.58 2wh1 n GLY 93 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.88 2wh1 n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2wh1 s VAL 94 N 0.00 0.47 0.09 1.61 1.01 -1.26 -4.60 120.40 117.72 2wh1 s VAL 94 Ca 0.00 -0.75 -0.18 0.00 0.00 0.00 0.00 61.98 61.05 2wh1 s VAL 94 Cb 0.00 -0.50 -0.07 0.00 0.00 0.00 0.00 36.38 35.82 2wh1 s VAL 94 CO 0.00 -0.20 0.55 -0.70 0.00 0.00 0.00 175.10 174.75 2wh1 s GLU 95 N -1.03 4.12 -0.06 2.72 2.56 -0.92 -4.94 118.70 121.15 2wh1 s GLU 95 Ca -0.06 0.65 -0.02 0.00 0.00 0.00 0.00 54.97 55.54 2wh1 s GLU 95 Cb -0.07 -3.15 0.04 0.00 2.00 0.00 0.00 34.13 32.95 2wh1 s GLU 95 CO 0.00 0.60 0.08 0.96 -0.56 0.00 0.00 175.26 176.34 2wh1 s ILE 96 N -1.21 -0.14 -0.10 -3.70 -0.00 -1.25 -1.52 121.20 113.27 2wh1 s ILE 96 Ca 0.31 0.37 -0.01 0.00 -0.00 0.00 0.00 60.65 61.32 2wh1 s ILE 96 Cb -0.18 -0.21 0.03 0.00 -0.00 0.00 0.00 42.46 42.10 2wh1 s ILE 96 CO 0.19 0.14 -0.01 -1.61 -0.00 0.00 0.00 174.94 173.65 2wh1 s GLU 97 N 2.20 0.79 -0.04 0.37 0.41 -0.06 -4.96 118.70 117.41 2wh1 s GLU 97 Ca 0.04 -0.06 0.06 0.00 -0.41 0.00 0.00 54.97 54.60 2wh1 s GLU 97 Cb -0.12 -1.31 -0.02 0.00 -1.78 0.00 0.00 34.13 30.90 2wh1 s GLU 97 CO -0.04 -0.36 -0.22 0.42 -0.49 0.00 0.00 175.26 174.57 2wh1 s ILE 98 N 1.90 2.36 0.01 -1.63 1.09 -1.26 -0.05 121.20 123.62 2wh1 s ILE 98 Ca 0.04 -0.98 0.00 0.00 -1.10 0.00 0.00 60.65 58.61 2wh1 s ILE 98 Cb -0.13 -1.86 -0.00 0.00 -1.06 0.00 0.00 42.46 39.40 2wh1 s ILE 98 CO -0.06 0.58 0.01 0.29 -0.10 0.00 0.00 174.94 175.65 2wh1 n LYS 99 N 2.52 0.39 -3.91 2.79 4.76 0.32 -5.01 118.16 120.02 2wh1 n LYS 99 Ca -0.17 -0.11 -0.11 0.00 -2.87 0.00 0.00 58.31 55.06 2wh1 n LYS 99 Cb 0.52 0.07 0.00 0.00 -1.84 0.00 0.00 35.03 33.78 2wh1 n LYS 99 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 2wh1 s THR 100 N -1.85 0.00 0.00 -0.18 -4.23 -1.26 -1.49 115.64 106.63 2wh1 s THR 100 Ca 0.01 -1.23 0.00 0.00 -1.18 0.00 0.00 61.69 59.29 2wh1 s THR 100 Cb 0.00 -2.84 0.00 0.00 1.34 0.00 0.00 72.50 71.00 2wh1 s THR 100 CO 0.01 0.00 0.00 0.52 -0.54 0.00 0.00 174.62 174.61