#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh4 s LYS 2 N 0.00 3.34 0.44 3.17 2.20 -1.26 -5.08 119.74 122.56 2wh4 s LYS 2 Ca 0.00 -0.68 -0.24 0.00 -0.36 0.00 0.00 55.97 54.69 2wh4 s LYS 2 Cb 0.00 -3.30 -0.09 0.00 -1.51 0.00 0.00 37.83 32.92 2wh4 s LYS 2 CO 0.00 -0.31 1.15 2.41 -0.36 0.00 0.00 175.35 178.23 2wh4 n THR 3 N 4.88 2.68 -1.39 3.43 -1.04 -1.26 -4.91 114.28 116.67 2wh4 n THR 3 Ca -0.16 -0.50 -0.37 0.00 -2.04 0.00 0.00 64.05 60.98 2wh4 n THR 3 Cb 0.50 -1.37 0.05 0.00 -1.82 0.00 0.00 70.33 67.69 2wh4 n THR 3 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2wh4 n TYR 4 N -0.49 -0.65 -3.77 -1.42 9.36 -1.26 -5.02 117.16 113.91 2wh4 n TYR 4 Ca 0.09 0.40 -0.25 0.00 3.32 0.00 0.00 57.90 61.45 2wh4 n TYR 4 Cb 0.40 -1.95 -0.17 0.00 -0.63 0.00 0.00 39.34 36.99 2wh4 n TYR 4 CO 0.00 0.00 0.00 0.08 0.22 0.00 0.00 176.86 177.16 2wh4 s VAL 5 N -1.78 0.51 0.00 2.97 1.01 -1.26 -5.11 120.40 116.74 2wh4 s VAL 5 Ca 0.68 -0.20 0.00 0.00 0.00 0.00 0.00 61.98 62.46 2wh4 s VAL 5 Cb -0.40 -0.80 0.00 0.00 0.00 0.00 0.00 36.38 35.18 2wh4 s VAL 5 CO 0.55 0.08 0.00 -2.65 0.00 0.00 0.00 175.10 173.08 2wh4 n PRO 6 N 5.08 -1.47 -3.56 2.72 -0.02 -1.26 -5.07 135.00 131.41 2wh4 n PRO 6 Ca -0.08 0.00 -0.17 0.00 -2.02 0.00 0.00 63.50 61.23 2wh4 n PRO 6 Cb 0.49 0.00 -0.06 0.00 -0.02 0.00 0.00 33.50 33.90 2wh4 n PRO 6 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 2wh4 s LYS 7 N -2.59 1.00 -0.12 -0.52 1.02 -1.26 -5.05 119.74 112.21 2wh4 s LYS 7 Ca 0.00 0.15 -0.01 0.00 0.02 0.00 0.00 55.97 56.13 2wh4 s LYS 7 Cb 0.00 0.47 -0.04 0.00 -0.52 0.00 0.00 37.83 37.74 2wh4 s LYS 7 CO 0.00 -0.31 0.61 1.04 -0.92 0.00 0.00 175.35 175.76 2wh4 n GLN 8 N 0.92 0.00 -2.94 1.68 6.02 -1.26 -4.83 117.38 116.97 2wh4 n GLN 8 Ca -0.19 0.00 -0.25 0.00 -0.01 0.00 0.00 57.00 56.54 2wh4 n GLN 8 Cb 0.57 -0.47 -0.00 0.00 1.02 0.00 0.00 30.24 31.36 2wh4 n GLN 8 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 2wh4 s VAL 9 N 0.00 4.77 0.08 5.09 1.01 -1.26 -5.04 120.40 125.04 2wh4 s VAL 9 Ca 0.16 -0.15 -0.31 0.00 0.00 0.00 0.00 61.98 61.68 2wh4 s VAL 9 Cb -0.10 -3.78 -0.06 0.00 0.00 0.00 0.00 36.38 32.44 2wh4 s VAL 9 CO 0.07 -0.65 1.23 -0.70 0.00 0.00 0.00 175.10 175.05 2wh4 s GLU 10 N -4.58 4.42 -0.29 2.72 2.56 -1.26 -4.99 118.70 117.29 2wh4 s GLU 10 Ca 0.45 1.82 -0.27 0.00 0.00 0.00 0.00 54.97 56.97 2wh4 s GLU 10 Cb -0.10 -3.33 0.01 0.00 2.00 0.00 0.00 34.13 32.71 2wh4 s GLU 10 CO 0.41 -0.27 0.99 -1.25 -0.56 0.00 0.00 175.26 174.57 2wh4 s PRO 11 N 1.00 4.11 0.21 4.30 0.04 -1.26 -5.03 135.00 138.36 2wh4 s PRO 11 Ca 0.59 1.04 -0.22 0.00 0.04 0.00 0.00 61.00 62.45 2wh4 s PRO 11 Cb -0.31 -3.70 -0.08 0.00 0.04 0.00 0.00 34.50 30.45 2wh4 s PRO 11 CO 0.30 -0.75 0.76 -0.98 0.04 0.00 0.00 177.00 176.37 2wh4 s ARG 12 N 3.32 4.39 0.35 4.56 1.70 -1.26 -4.88 118.95 127.13 2wh4 s ARG 12 Ca 0.41 1.02 0.01 0.00 -0.47 0.00 0.00 55.73 56.70 2wh4 s ARG 12 Cb -0.14 -3.00 -0.03 0.00 -0.57 0.00 0.00 34.95 31.21 2wh4 s ARG 12 CO 0.12 0.44 0.55 -1.58 -1.08 0.00 0.00 175.30 173.75 2wh4 s TRP 13 N -1.40 3.48 0.14 5.89 0.52 -1.26 -2.66 118.94 123.64 2wh4 s TRP 13 Ca 0.41 0.33 0.01 0.00 0.02 0.00 0.00 56.10 56.87 2wh4 s TRP 13 Cb -0.19 -1.91 -0.04 0.00 -1.15 0.00 0.00 33.47 30.18 2wh4 s TRP 13 CO 0.23 0.10 -0.01 0.08 0.02 0.00 0.00 176.95 177.37 2wh4 s VAL 14 N -2.32 0.57 -0.02 4.03 1.01 -0.80 -3.56 120.40 119.31 2wh4 s VAL 14 Ca 0.40 -1.95 0.00 0.00 0.00 0.00 0.00 61.98 60.44 2wh4 s VAL 14 Cb -0.10 -1.96 0.02 0.00 0.00 0.00 0.00 36.38 34.35 2wh4 s VAL 14 CO 0.36 -0.61 0.00 -0.22 0.00 0.00 0.00 175.10 174.63 2wh4 s LEU 15 N -3.11 1.27 -0.07 3.92 1.98 -1.04 -1.87 118.68 119.77 2wh4 s LEU 15 Ca 0.20 -0.02 -0.04 0.00 -2.89 0.00 0.00 54.13 51.38 2wh4 s LEU 15 Cb 0.06 -0.18 0.03 0.00 0.66 0.00 0.00 46.19 46.76 2wh4 s LEU 15 CO 0.01 -0.09 0.16 -0.51 -1.89 0.00 0.00 176.35 174.03 2wh4 s ILE 16 N 0.88 -0.02 -0.49 6.68 2.07 -0.18 0.33 121.20 130.46 2wh4 s ILE 16 Ca -0.09 0.09 0.03 0.00 -1.41 0.00 0.00 60.65 59.28 2wh4 s ILE 16 Cb -0.12 -0.24 0.13 0.00 0.13 0.00 0.00 42.46 42.36 2wh4 s ILE 16 CO -0.02 0.04 0.25 -0.62 -1.91 0.00 0.00 174.94 172.68 2wh4 s ASP 17 N 0.64 4.11 -0.41 4.50 3.68 -1.26 -1.39 116.67 126.55 2wh4 s ASP 17 Ca -0.05 -2.89 0.01 0.00 2.13 0.00 0.00 52.55 51.76 2wh4 s ASP 17 Cb -0.06 -1.45 0.42 0.00 -1.45 0.00 0.00 42.92 40.38 2wh4 s ASP 17 CO -0.03 -0.24 1.84 0.00 0.13 0.00 0.00 175.17 176.87 2wh4 n ALA 18 N 3.25 5.25 0.08 3.66 0.00 -1.26 -4.55 120.51 126.94 2wh4 n ALA 18 Ca 0.06 -2.36 0.04 0.00 0.00 0.00 0.00 53.44 51.18 2wh4 n ALA 18 Cb 0.33 -1.45 0.21 0.00 0.00 0.00 0.00 19.45 18.54 2wh4 n ALA 18 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 2wh4 n GLU 19 N -0.53 0.05 0.00 0.00 -0.00 -1.25 -0.47 120.64 118.44 2wh4 n GLU 19 Ca 0.46 0.47 0.00 0.00 -0.00 0.00 0.00 57.16 58.08 2wh4 n GLU 19 Cb 1.03 -1.87 0.00 0.00 -0.00 0.00 0.00 31.44 30.60 2wh4 n GLU 19 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2wh4 n GLY 20 N -1.31 -1.35 3.95 -1.84 0.00 -1.26 -3.21 105.19 100.17 2wh4 n GLY 20 Ca -0.01 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.78 2wh4 n GLY 20 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wh4 s LYS 21 N -0.01 2.70 -0.57 1.61 -0.14 0.38 -4.48 119.74 119.24 2wh4 s LYS 21 Ca 0.00 -0.41 -0.28 0.00 -1.36 0.00 0.00 55.97 53.92 2wh4 s LYS 21 Cb 0.00 -2.39 0.03 0.00 -1.68 0.00 0.00 37.83 33.79 2wh4 s LYS 21 CO 0.00 -0.70 1.16 0.99 -0.76 0.00 0.00 175.35 176.04 2wh4 s THR 22 N -2.86 4.07 0.12 2.17 2.01 -1.26 -1.17 115.64 118.72 2wh4 s THR 22 Ca 0.55 0.89 -0.35 0.00 0.31 0.00 0.00 61.69 63.08 2wh4 s THR 22 Cb -0.10 -4.70 -0.15 0.00 0.01 0.00 0.00 72.50 67.56 2wh4 s THR 22 CO 0.41 -1.28 1.50 -0.11 -0.69 0.00 0.00 174.62 174.45 2wh4 n LEU 23 N 8.28 2.55 0.00 4.42 0.00 -1.14 -0.12 117.00 131.00 2wh4 n LEU 23 Ca 0.08 1.09 0.00 0.00 0.00 0.00 0.00 56.01 57.19 2wh4 n LEU 23 Cb 0.49 -1.33 0.00 0.00 0.00 0.00 0.00 43.42 42.57 2wh4 n LEU 23 CO 0.71 -0.57 0.00 0.61 0.00 0.00 0.00 177.39 178.14 2wh4 n GLY 24 N 3.11 2.34 0.00 -3.96 0.00 -1.26 -4.66 105.19 100.76 2wh4 n GLY 24 Ca 0.18 0.00 0.09 0.00 0.00 0.00 0.00 46.02 46.28 2wh4 n GLY 24 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wh4 n ARG 25 N -0.35 1.04 -0.10 1.61 5.12 0.83 -3.86 116.66 120.95 2wh4 n ARG 25 Ca 0.00 -0.02 -0.15 0.00 -1.93 0.00 0.00 57.85 55.75 2wh4 n ARG 25 Cb 0.00 -1.35 -0.09 0.00 -1.16 0.00 0.00 32.46 29.86 2wh4 n ARG 25 CO 0.00 0.00 0.00 -0.11 -1.93 0.00 0.00 177.63 175.59 2wh4 n LEU 26 N -1.52 2.77 -0.04 0.55 7.94 -0.81 -4.46 117.00 121.43 2wh4 n LEU 26 Ca 0.02 -0.05 -0.09 0.00 -1.11 0.00 0.00 56.01 54.78 2wh4 n LEU 26 Cb 0.30 -0.68 -0.02 0.00 0.53 0.00 0.00 43.42 43.55 2wh4 n LEU 26 CO 0.37 0.78 0.68 0.00 -1.11 0.00 0.00 177.39 178.11 2wh4 h ALA 27 N -0.11 -0.19 -0.94 1.96 0.00 -1.81 -1.03 119.26 117.15 2wh4 h ALA 27 Ca -0.45 0.06 0.08 0.00 0.00 0.00 0.00 54.91 54.60 2wh4 h ALA 27 Cb 1.65 0.53 -0.11 0.00 0.00 0.00 0.00 17.79 19.86 2wh4 h ALA 27 CO -0.11 -0.70 -0.56 0.00 0.00 0.00 0.00 179.25 177.89 2wh4 h THR 28 N -0.28 0.00 -0.26 0.00 1.03 -1.80 -0.33 112.91 111.27 2wh4 h THR 28 Ca 0.13 0.00 -0.00 0.00 -0.01 0.00 0.00 66.41 66.52 2wh4 h THR 28 Cb 0.48 0.00 -0.01 0.00 -1.07 0.00 0.00 68.15 67.55 2wh4 h THR 28 CO -0.38 0.00 0.15 0.11 -0.01 0.00 0.00 175.52 175.38 2wh4 h LYS 29 N -0.00 0.36 -0.11 0.00 1.57 -1.66 -1.34 116.57 115.38 2wh4 h LYS 29 Ca 0.15 -0.04 0.03 0.00 -1.87 0.00 0.00 60.65 58.92 2wh4 h LYS 29 Cb 0.39 -0.07 -0.00 0.00 0.08 0.00 0.00 32.23 32.62 2wh4 h LYS 29 CO -0.89 0.30 0.29 0.82 -0.57 0.00 0.00 179.45 179.41 2wh4 h ILE 30 N 0.31 0.15 0.00 1.86 2.04 -0.14 -1.20 117.51 120.53 2wh4 h ILE 30 Ca 0.09 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.95 2wh4 h ILE 30 Cb 0.05 0.73 0.00 0.00 -0.74 0.00 0.00 36.82 36.86 2wh4 h ILE 30 CO -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 178.15 178.13 2wh4 h ALA 31 N 1.52 0.00 -1.17 1.87 0.00 0.03 -2.85 119.26 118.66 2wh4 h ALA 31 Ca 0.05 -0.00 0.38 0.00 0.00 0.00 0.00 54.91 55.34 2wh4 h ALA 31 Cb 0.63 0.00 -0.13 0.00 0.00 0.00 0.00 17.79 18.29 2wh4 h ALA 31 CO -0.00 0.00 0.72 1.79 0.00 0.00 0.00 179.25 181.77 2wh4 h THR 32 N -0.47 0.22 -0.25 0.00 1.35 -1.06 1.82 112.91 114.52 2wh4 h THR 32 Ca 0.00 -0.06 -0.01 0.00 -0.55 0.00 0.00 66.41 65.78 2wh4 h THR 32 Cb 0.00 0.02 -0.01 0.00 -1.73 0.00 0.00 68.15 66.43 2wh4 h THR 32 CO 0.00 0.03 0.11 0.25 -0.25 0.00 0.00 175.52 175.67 2wh4 h LEU 33 N 0.19 0.33 -0.82 3.87 5.85 -1.34 -2.44 115.31 120.95 2wh4 h LEU 33 Ca 0.76 -0.14 0.17 0.00 0.84 0.00 0.00 57.88 59.51 2wh4 h LEU 33 Cb 2.15 -0.09 -0.10 0.00 0.37 0.00 0.00 40.66 42.99 2wh4 h LEU 33 CO -0.47 0.38 0.36 -0.07 -0.34 0.00 0.00 178.44 178.30 2wh4 h LEU 34 N 0.27 0.35 -3.99 2.25 -0.00 0.31 -0.43 115.31 114.07 2wh4 h LEU 34 Ca 0.09 0.12 -0.65 0.00 -0.00 0.00 0.00 57.88 57.43 2wh4 h LEU 34 Cb 0.14 0.08 -0.30 0.00 -0.00 0.00 0.00 40.66 40.59 2wh4 h LEU 34 CO -0.01 0.10 0.78 -2.11 -0.00 0.00 0.00 178.44 177.20 2wh4 n ARG 35 N -4.98 2.66 -3.48 1.13 1.85 -0.93 -3.83 116.66 109.07 2wh4 n ARG 35 Ca 0.17 -3.29 -0.03 0.00 -1.00 0.00 0.00 57.85 53.71 2wh4 n ARG 35 Cb 0.49 -2.27 0.00 0.00 -1.05 0.00 0.00 32.46 29.63 2wh4 n ARG 35 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2wh4 n GLY 36 N -0.94 -0.06 1.26 2.89 0.00 -0.19 -4.75 105.19 103.41 2wh4 n GLY 36 Ca 0.62 0.02 0.06 0.00 0.00 0.00 0.00 46.02 46.72 2wh4 n GLY 36 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2wh4 n LYS 37 N -1.06 3.10 -0.10 1.61 4.81 -0.93 -3.90 118.16 121.70 2wh4 n LYS 37 Ca -0.01 -2.03 -0.13 0.00 -0.87 0.00 0.00 58.31 55.27 2wh4 n LYS 37 Cb 0.04 -1.79 -0.09 0.00 0.02 0.00 0.00 35.03 33.21 2wh4 n LYS 37 CO 0.00 0.00 0.00 -2.39 1.17 0.00 0.00 177.40 176.18 2wh4 n HIS 38 N 0.64 0.00 -2.68 5.64 1.44 -1.26 -4.93 115.22 114.07 2wh4 n HIS 38 Ca 0.18 0.00 -0.43 0.00 -2.01 0.00 0.00 57.72 55.47 2wh4 n HIS 38 Cb 0.72 -0.76 -0.02 0.00 0.12 0.00 0.00 29.99 30.05 2wh4 n HIS 38 CO 0.00 0.00 0.00 -0.98 -2.81 0.00 0.00 176.34 172.55 2wh4 s ARG 39 N -2.39 4.39 0.00 -1.40 1.70 -1.25 -4.92 118.95 115.07 2wh4 s ARG 39 Ca -0.25 1.39 0.00 0.00 -0.47 0.00 0.00 55.73 56.40 2wh4 s ARG 39 Cb 0.07 -3.56 0.00 0.00 -0.57 0.00 0.00 34.95 30.88 2wh4 s ARG 39 CO 0.46 -0.39 0.20 -0.35 -1.08 0.00 0.00 175.30 174.15 2wh4 n PRO 40 N 5.29 0.00 -0.18 3.89 -0.04 -1.26 -1.72 135.00 140.99 2wh4 n PRO 40 Ca 0.09 0.00 0.02 0.00 -0.04 0.00 0.00 63.50 63.58 2wh4 n PRO 40 Cb 0.48 -1.22 0.09 0.00 -0.04 0.00 0.00 33.50 32.81 2wh4 n PRO 40 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 2wh4 n ASP 41 N -0.67 1.75 -4.63 3.54 9.92 -1.26 -4.91 116.55 120.29 2wh4 n ASP 41 Ca 0.00 -2.15 -0.55 0.00 -0.53 0.00 0.00 54.79 51.55 2wh4 n ASP 41 Cb 0.00 -0.41 -0.07 0.00 -0.64 0.00 0.00 41.12 40.01 2wh4 n ASP 41 CO 0.00 0.00 0.00 1.87 0.13 0.00 0.00 177.20 179.20 2wh4 n TRP 42 N 0.11 1.59 -3.38 1.24 -0.00 -0.70 -4.70 117.44 111.60 2wh4 n TRP 42 Ca 0.06 0.69 -0.13 0.00 -0.00 0.00 0.00 57.50 58.12 2wh4 n TRP 42 Cb 0.37 -2.34 -0.09 0.00 -0.00 0.00 0.00 31.31 29.26 2wh4 n TRP 42 CO 0.00 0.00 0.00 0.99 -0.00 0.00 0.00 177.69 178.68 2wh4 s THR 43 N 1.49 -0.50 -0.89 5.87 2.01 -1.26 -4.96 115.64 117.39 2wh4 s THR 43 Ca 0.91 -0.28 0.02 0.00 0.31 0.00 0.00 61.69 62.65 2wh4 s THR 43 Cb -1.06 -0.90 0.02 0.00 0.01 0.00 0.00 72.50 70.57 2wh4 s THR 43 CO 0.56 -0.29 1.03 -0.81 -0.69 0.00 0.00 174.62 174.42 2wh4 n PRO 44 N 5.34 0.01 0.00 4.92 -0.04 -1.26 -2.60 135.00 141.37 2wh4 n PRO 44 Ca -0.02 0.49 0.06 0.00 -0.04 0.00 0.00 63.50 63.98 2wh4 n PRO 44 Cb 0.49 -1.56 -0.01 0.00 -0.04 0.00 0.00 33.50 32.37 2wh4 n PRO 44 CO 0.00 0.00 0.00 0.27 -0.04 0.00 0.00 175.50 175.73 2wh4 n ASN 45 N -1.54 1.16 -0.11 3.54 0.23 -1.26 -4.81 115.26 112.47 2wh4 n ASN 45 Ca -0.00 -1.08 -0.24 0.00 -0.53 0.00 0.00 54.58 52.73 2wh4 n ASN 45 Cb 0.02 0.57 -0.12 0.00 -2.08 0.00 0.00 39.78 38.18 2wh4 n ASN 45 CO 0.00 0.00 0.00 0.55 -0.93 0.00 0.00 177.26 176.88 2wh4 n VAL 46 N -0.42 1.56 -0.80 3.53 3.14 -1.07 -5.06 118.33 119.21 2wh4 n VAL 46 Ca 0.04 -0.41 0.00 0.00 -2.96 0.00 0.00 64.34 61.02 2wh4 n VAL 46 Cb 0.23 -1.77 0.00 0.00 -1.06 0.00 0.00 33.84 31.24 2wh4 n VAL 46 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2wh4 n ALA 47 N -3.61 -0.10 -3.23 1.55 0.00 -1.26 -5.03 120.51 108.84 2wh4 n ALA 47 Ca -0.44 0.00 -0.36 0.00 0.00 0.00 0.00 53.44 52.64 2wh4 n ALA 47 Cb 0.90 -0.23 -0.03 0.00 0.00 0.00 0.00 19.45 20.09 2wh4 n ALA 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2wh4 n MET 48 N -0.55 3.53 -4.49 0.00 0.00 -1.26 -5.02 117.12 109.33 2wh4 n MET 48 Ca 0.00 -4.60 -0.26 0.00 0.00 0.00 0.00 57.70 52.84 2wh4 n MET 48 Cb 0.23 -2.40 -0.10 0.00 0.00 0.00 0.00 33.22 30.95 2wh4 n MET 48 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 175.97 176.17 2wh4 s GLY 49 N -1.94 2.23 0.44 3.17 0.00 -1.26 -4.07 107.32 105.89 2wh4 s GLY 49 Ca 0.35 -2.10 -0.18 0.00 0.00 0.00 0.00 44.72 42.78 2wh4 s GLY 49 CO 0.04 -2.01 0.91 0.99 0.00 0.00 0.00 173.10 173.03 2wh4 s ASP 50 N -3.67 6.79 0.33 1.64 1.01 -1.14 -4.80 116.67 116.84 2wh4 s ASP 50 Ca 0.34 1.55 -0.20 0.00 0.71 0.00 0.00 52.55 54.95 2wh4 s ASP 50 Cb 0.03 -2.49 -0.10 0.00 1.01 0.00 0.00 42.92 41.38 2wh4 s ASP 50 CO 0.18 -0.40 0.85 -0.36 0.21 0.00 0.00 175.17 175.64 2wh4 s PHE 51 N -2.29 3.49 -0.04 4.23 0.40 -1.09 -4.40 117.98 118.28 2wh4 s PHE 51 Ca 0.59 1.50 0.01 0.00 -0.60 0.00 0.00 56.93 58.44 2wh4 s PHE 51 Cb -0.10 -2.74 0.02 0.00 0.51 0.00 0.00 43.02 40.72 2wh4 s PHE 51 CO 0.20 0.11 -0.06 0.08 0.70 0.00 0.00 175.22 176.26 2wh4 s VAL 52 N -1.86 0.62 -0.25 -0.44 1.01 -0.60 -1.90 120.40 116.97 2wh4 s VAL 52 Ca 0.53 -0.19 -0.02 0.00 0.00 0.00 0.00 61.98 62.30 2wh4 s VAL 52 Cb -0.13 -0.62 0.02 0.00 0.00 0.00 0.00 36.38 35.65 2wh4 s VAL 52 CO 0.18 0.24 -0.04 -0.69 0.00 0.00 0.00 175.10 174.79 2wh4 s VAL 53 N 0.78 3.06 -0.30 2.92 1.01 -0.78 0.26 120.40 127.36 2wh4 s VAL 53 Ca -0.11 -0.96 -0.15 0.00 0.00 0.00 0.00 61.98 60.76 2wh4 s VAL 53 Cb -0.14 -2.56 -0.03 0.00 0.00 0.00 0.00 36.38 33.65 2wh4 s VAL 53 CO 0.01 0.18 0.35 -0.69 0.00 0.00 0.00 175.10 174.95 2wh4 s VAL 54 N 1.36 5.18 0.27 2.92 1.01 0.03 -1.01 120.40 130.16 2wh4 s VAL 54 Ca 0.01 0.35 0.08 0.00 0.00 0.00 0.00 61.98 62.42 2wh4 s VAL 54 Cb -0.17 -3.72 -0.04 0.00 0.00 0.00 0.00 36.38 32.45 2wh4 s VAL 54 CO -0.03 0.08 0.11 0.54 0.00 0.00 0.00 175.10 175.80 2wh4 s VAL 55 N 2.03 3.87 -0.94 2.92 0.11 -0.48 -1.13 120.40 126.77 2wh4 s VAL 55 Ca 0.13 -1.64 -0.09 0.00 -2.93 0.00 0.00 61.98 57.45 2wh4 s VAL 55 Cb -0.16 -3.13 -0.01 0.00 -1.53 0.00 0.00 36.38 31.56 2wh4 s VAL 55 CO 0.11 -0.34 0.72 -3.20 -3.33 0.00 0.00 175.10 169.06 2wh4 n ASN 56 N -1.07 -5.96 -3.79 3.54 4.05 -1.17 -4.37 115.26 106.50 2wh4 n ASN 56 Ca -0.07 -0.73 0.00 0.00 0.45 0.00 0.00 54.58 54.24 2wh4 n ASN 56 Cb 0.59 -3.54 0.00 0.00 1.23 0.00 0.00 39.78 38.06 2wh4 n ASN 56 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 2wh4 n ALA 57 N -3.07 0.00 0.00 5.20 0.00 0.17 -3.94 120.51 118.87 2wh4 n ALA 57 Ca -0.12 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.32 2wh4 n ALA 57 Cb 0.59 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.04 2wh4 n ALA 57 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2wh4 n ASP 58 N 0.00 0.00 0.00 0.00 5.75 -1.26 -4.38 116.55 116.66 2wh4 n ASP 58 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.78 2wh4 n ASP 58 Cb 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.09 2wh4 n ASP 58 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 2wh4 n LYS 59 N 3.15 0.00 -1.75 0.11 4.76 -1.26 -4.65 118.16 118.52 2wh4 n LYS 59 Ca 0.00 0.00 -0.41 0.00 -2.87 0.00 0.00 58.31 55.03 2wh4 n LYS 59 Cb 0.00 -2.51 0.01 0.00 -1.84 0.00 0.00 35.03 30.69 2wh4 n LYS 59 CO 0.00 0.00 0.00 0.44 -1.37 0.00 0.00 177.40 176.47 2wh4 n ILE 60 N -0.81 2.28 -2.47 -0.18 -5.35 -1.20 -4.28 119.36 107.35 2wh4 n ILE 60 Ca 0.00 -0.50 -0.24 0.00 -0.27 0.00 0.00 62.75 61.74 2wh4 n ILE 60 Cb 0.00 -1.84 0.09 0.00 -1.74 0.00 0.00 39.64 36.14 2wh4 n ILE 60 CO 0.00 0.00 0.00 -0.13 -1.76 0.00 0.00 176.55 174.66 2wh4 s ARG 61 N -2.18 1.95 -0.30 6.28 1.81 -0.32 -4.90 118.95 121.29 2wh4 s ARG 61 Ca 0.56 -0.79 -0.15 0.00 -1.72 0.00 0.00 55.73 53.63 2wh4 s ARG 61 Cb -0.48 -2.31 0.17 0.00 -0.45 0.00 0.00 34.95 31.88 2wh4 s ARG 61 CO 0.61 -1.27 1.06 0.54 -0.68 0.00 0.00 175.30 175.56 2wh4 s VAL 62 N -3.11 -0.38 0.00 3.52 0.11 -1.26 -2.87 120.40 116.40 2wh4 s VAL 62 Ca 0.63 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.68 2wh4 s VAL 62 Cb -0.08 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.77 2wh4 s VAL 62 CO 0.43 0.00 0.00 0.35 -3.33 0.00 0.00 175.10 172.55 2wh4 n THR 63 N 4.98 0.00 0.00 5.04 -2.24 -1.26 -4.76 114.28 116.04 2wh4 n THR 63 Ca -0.08 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.70 2wh4 n THR 63 Cb 0.53 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.76 2wh4 n THR 63 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2wh4 n GLY 64 N 0.00 0.38 0.47 3.38 0.00 -1.26 -3.37 105.19 104.79 2wh4 n GLY 64 Ca 0.00 -0.52 0.08 0.00 0.00 0.00 0.00 46.02 45.58 2wh4 n GLY 64 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2wh4 n LYS 65 N 0.00 1.61 -0.07 1.61 5.02 -1.26 -4.58 118.16 120.49 2wh4 n LYS 65 Ca 0.00 -0.93 -0.01 0.00 -2.02 0.00 0.00 58.31 55.35 2wh4 n LYS 65 Cb 0.00 -1.30 -0.00 0.00 -0.02 0.00 0.00 35.03 33.71 2wh4 n LYS 65 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 2wh4 n LYS 66 N 0.20 -0.05 -0.38 1.97 4.76 -1.22 0.20 118.16 123.63 2wh4 n LYS 66 Ca 0.13 0.25 0.30 0.00 -2.87 0.00 0.00 58.31 56.12 2wh4 n LYS 66 Cb 0.26 -0.38 0.57 0.00 -1.84 0.00 0.00 35.03 33.64 2wh4 n LYS 66 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 2wh4 h LEU 67 N 0.00 0.36 0.01 -0.35 4.07 -1.82 0.60 115.31 118.18 2wh4 h LEU 67 Ca 0.05 0.14 -0.38 0.00 0.08 0.00 0.00 57.88 57.76 2wh4 h LEU 67 Cb 0.09 0.11 -0.07 0.00 1.08 0.00 0.00 40.66 41.87 2wh4 h LEU 67 CO -0.16 -0.12 -2.43 -0.62 -1.08 0.00 0.00 178.44 174.03 2wh4 n GLU 68 N -4.80 0.66 0.15 1.13 1.02 0.52 -1.64 120.64 117.69 2wh4 n GLU 68 Ca 0.33 0.14 -0.07 0.00 -0.02 0.00 0.00 57.16 57.54 2wh4 n GLU 68 Cb 1.18 -1.53 -0.03 0.00 -0.02 0.00 0.00 31.44 31.04 2wh4 n GLU 68 CO 0.00 0.00 0.00 1.96 1.18 0.00 0.00 177.13 180.27 2wh4 h GLN 69 N 0.00 -0.41 -5.64 3.49 1.08 -0.39 -3.44 115.11 109.80 2wh4 h GLN 69 Ca -0.56 0.03 -0.78 0.00 -1.45 0.00 0.00 58.65 55.88 2wh4 h GLN 69 Cb 1.96 0.09 0.03 0.00 -0.05 0.00 0.00 27.48 29.51 2wh4 h GLN 69 CO -0.06 -0.28 0.33 1.17 -0.95 0.00 0.00 178.83 179.04 2wh4 n LYS 70 N -4.44 0.00 -4.18 1.46 3.00 0.13 -4.85 118.16 109.28 2wh4 n LYS 70 Ca -0.05 0.00 -0.26 0.00 -0.00 0.00 0.00 58.31 58.00 2wh4 n LYS 70 Cb 0.17 -1.41 -0.17 0.00 0.00 0.00 0.00 35.03 33.62 2wh4 n LYS 70 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.40 177.82 2wh4 s ILE 71 N 1.31 1.05 0.17 3.15 1.01 -1.26 -0.99 121.20 125.64 2wh4 s ILE 71 Ca 0.92 -0.36 -0.13 0.00 0.00 0.00 0.00 60.65 61.08 2wh4 s ILE 71 Cb -1.29 -1.03 -0.07 0.00 0.01 0.00 0.00 42.46 40.08 2wh4 s ILE 71 CO 0.64 0.36 0.56 -0.31 0.00 0.00 0.00 174.94 176.19 2wh4 s TYR 72 N 1.27 3.55 0.12 3.97 1.51 0.33 -4.89 117.35 123.20 2wh4 s TYR 72 Ca -0.03 1.02 0.08 0.00 -1.01 0.00 0.00 57.07 57.13 2wh4 s TYR 72 Cb -0.14 -2.35 -0.04 0.00 -0.11 0.00 0.00 41.96 39.33 2wh4 s TYR 72 CO -0.03 0.38 -0.20 0.99 -1.11 0.00 0.00 175.55 175.57 2wh4 s THR 73 N -1.57 1.73 -0.31 -0.71 2.01 -1.26 -1.07 115.64 114.46 2wh4 s THR 73 Ca 0.41 -1.64 0.01 0.00 0.31 0.00 0.00 61.69 60.78 2wh4 s THR 73 Cb -0.14 -1.63 0.15 0.00 0.01 0.00 0.00 72.50 70.90 2wh4 s THR 73 CO 0.20 -0.13 0.37 -0.13 -0.69 0.00 0.00 174.62 174.23 2wh4 s ARG 74 N -2.15 0.43 -0.22 4.92 0.52 -1.04 -5.03 118.95 116.38 2wh4 s ARG 74 Ca 0.09 -0.15 -0.27 0.00 -0.52 0.00 0.00 55.73 54.88 2wh4 s ARG 74 Cb -0.09 -0.50 0.00 0.00 0.52 0.00 0.00 34.95 34.89 2wh4 s ARG 74 CO 0.05 -1.06 0.96 -0.47 0.02 0.00 0.00 175.30 174.79 2wh4 s TYR 75 N 2.27 3.35 0.00 -0.53 5.04 -1.24 -4.06 117.35 122.19 2wh4 s TYR 75 Ca 0.11 1.36 0.00 0.00 -2.44 0.00 0.00 57.07 56.10 2wh4 s TYR 75 Cb -0.13 -3.18 0.00 0.00 0.35 0.00 0.00 41.96 39.00 2wh4 s TYR 75 CO -0.26 -0.42 0.00 -1.13 -1.34 0.00 0.00 175.55 172.40 2wh4 n SER 76 N 6.04 0.00 -0.07 4.32 3.41 -0.15 -5.00 113.62 122.16 2wh4 n SER 76 Ca 0.09 0.00 -0.08 0.00 -0.26 0.00 0.00 58.87 58.62 2wh4 n SER 76 Cb 0.47 0.00 -0.08 0.00 -0.26 0.00 0.00 64.21 64.34 2wh4 n SER 76 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2wh4 n GLY 77 N 4.37 -0.40 3.66 5.00 0.00 -1.26 -5.01 105.19 111.54 2wh4 n GLY 77 Ca 0.00 -0.15 -0.29 0.00 0.00 0.00 0.00 46.02 45.58 2wh4 n GLY 77 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2wh4 s TYR 78 N -2.30 2.03 0.37 1.61 1.51 -1.26 -4.97 117.35 114.34 2wh4 s TYR 78 Ca -0.13 1.17 -0.27 0.00 -1.01 0.00 0.00 57.07 56.82 2wh4 s TYR 78 Cb 0.04 -3.20 -0.09 0.00 -0.11 0.00 0.00 41.96 38.60 2wh4 s TYR 78 CO 0.42 -2.87 1.28 -2.14 -1.11 0.00 0.00 175.55 171.13 2wh4 s PRO 79 N -4.85 4.14 -1.57 -1.71 0.02 -1.26 -2.81 135.00 126.97 2wh4 s PRO 79 Ca 0.65 2.12 -0.04 0.00 0.02 0.00 0.00 61.00 63.74 2wh4 s PRO 79 Cb -0.20 -2.87 0.01 0.00 0.02 0.00 0.00 34.50 31.46 2wh4 s PRO 79 CO 0.59 -0.33 0.53 0.41 -0.33 0.00 0.00 177.00 177.86 2wh4 n GLY 80 N 0.73 -0.52 2.27 0.52 0.00 -1.26 -4.91 105.19 102.02 2wh4 n GLY 80 Ca 0.02 0.11 -0.28 0.00 0.00 0.00 0.00 46.02 45.88 2wh4 n GLY 80 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wh4 n GLY 81 N -1.44 6.14 0.19 -0.02 0.00 -1.12 -4.72 105.19 104.21 2wh4 n GLY 81 Ca -0.12 -2.62 -0.11 0.00 0.00 0.00 0.00 46.02 43.16 2wh4 n GLY 81 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 2wh4 h LEU 82 N 2.32 0.61 -2.56 0.99 5.85 -1.87 -0.38 115.31 120.27 2wh4 h LEU 82 Ca 0.41 -0.39 0.00 0.00 0.84 0.00 0.00 57.88 58.74 2wh4 h LEU 82 Cb 1.12 -0.18 0.00 0.00 0.37 0.00 0.00 40.66 41.98 2wh4 h LEU 82 CO 0.99 1.14 -0.14 1.17 -0.34 0.00 0.00 178.44 181.25 2wh4 n LYS 83 N -3.87 -0.89 -4.49 1.25 4.81 -1.26 -3.09 118.16 110.61 2wh4 n LYS 83 Ca -0.05 0.93 -0.32 0.00 -0.87 0.00 0.00 58.31 58.00 2wh4 n LYS 83 Cb 0.70 -0.68 -0.11 0.00 0.02 0.00 0.00 35.03 34.97 2wh4 n LYS 83 CO 0.00 0.00 0.00 -1.59 1.17 0.00 0.00 177.40 176.98 2wh4 s LYS 84 N -0.14 2.47 -0.01 1.64 -2.85 -1.26 -2.49 119.74 117.09 2wh4 s LYS 84 Ca 0.00 -0.77 0.04 0.00 -1.00 0.00 0.00 55.97 54.24 2wh4 s LYS 84 Cb 0.00 -2.45 -0.01 0.00 -2.06 0.00 0.00 37.83 33.31 2wh4 s LYS 84 CO 0.00 0.59 -0.13 0.42 0.10 0.00 0.00 175.35 176.33 2wh4 s ILE 85 N -0.99 1.06 0.67 3.79 1.01 -0.24 -4.97 121.20 121.53 2wh4 s ILE 85 Ca 0.17 -0.56 -0.09 0.00 0.00 0.00 0.00 60.65 60.16 2wh4 s ILE 85 Cb -0.11 -0.89 0.01 0.00 0.01 0.00 0.00 42.46 41.49 2wh4 s ILE 85 CO 0.07 0.30 1.03 -2.16 0.00 0.00 0.00 174.94 174.18 2wh4 s PRO 86 N -0.24 2.86 0.21 2.79 0.04 -1.26 0.12 135.00 139.52 2wh4 s PRO 86 Ca 0.04 0.27 -0.09 0.00 0.04 0.00 0.00 61.00 61.26 2wh4 s PRO 86 Cb -0.06 -2.11 0.24 0.00 0.04 0.00 0.00 34.50 32.60 2wh4 s PRO 86 CO -0.00 -0.92 1.80 1.25 0.04 0.00 0.00 177.00 179.17 2wh4 h LEU 87 N -0.48 0.52 0.00 -3.56 6.46 -1.13 -3.04 115.31 114.08 2wh4 h LEU 87 Ca -0.45 0.03 0.00 0.00 -0.12 0.00 0.00 57.88 57.34 2wh4 h LEU 87 Cb 1.26 -0.07 0.00 0.00 -0.73 0.00 0.00 40.66 41.12 2wh4 h LEU 87 CO 0.63 0.34 0.00 -0.62 -0.62 0.00 0.00 178.44 178.17 2wh4 n GLU 88 N -4.80 0.00 -0.22 1.25 1.02 -0.65 -1.38 120.64 115.85 2wh4 n GLU 88 Ca 0.08 0.45 0.21 0.00 -0.02 0.00 0.00 57.16 57.88 2wh4 n GLU 88 Cb 0.18 -1.08 0.36 0.00 -0.02 0.00 0.00 31.44 30.88 2wh4 n GLU 88 CO 0.00 0.00 0.00 1.63 1.18 0.00 0.00 177.13 179.94 2wh4 n LYS 89 N -1.16 -0.03 0.02 3.49 4.76 -1.17 -1.44 118.16 122.62 2wh4 n LYS 89 Ca 0.00 0.76 -0.01 0.00 -2.87 0.00 0.00 58.31 56.20 2wh4 n LYS 89 Cb 0.00 -1.43 -0.00 0.00 -1.84 0.00 0.00 35.03 31.76 2wh4 n LYS 89 CO 0.00 0.00 0.00 0.52 -1.37 0.00 0.00 177.40 176.55 2wh4 h MET 90 N 0.00 -0.04 -0.98 1.97 2.86 -1.12 -2.33 114.93 115.30 2wh4 h MET 90 Ca 0.50 0.00 0.32 0.00 -2.06 0.00 0.00 59.70 58.46 2wh4 h MET 90 Cb 1.45 0.01 -0.16 0.00 0.06 0.00 0.00 31.60 32.96 2wh4 h MET 90 CO -0.36 -0.03 0.46 -0.07 1.06 0.00 0.00 176.91 177.97 2wh4 h LEU 91 N -0.06 0.31 -0.11 1.22 3.38 -0.83 2.04 115.31 121.27 2wh4 h LEU 91 Ca -0.00 0.21 0.00 0.00 0.09 0.00 0.00 57.88 58.18 2wh4 h LEU 91 Cb 0.03 0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.99 2wh4 h LEU 91 CO 0.01 -0.21 0.00 0.00 0.09 0.00 0.00 178.44 178.33 2wh4 n ALA 92 N -2.42 2.37 0.00 1.53 0.00 -0.69 -3.47 120.51 117.83 2wh4 n ALA 92 Ca 0.30 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.74 2wh4 n ALA 92 Cb 0.97 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 19.42 2wh4 n ALA 92 CO 0.00 0.00 0.00 -2.37 0.00 0.00 0.00 177.50 175.13 2wh4 n THR 93 N -0.44 0.00 -2.92 0.00 5.66 0.64 -4.98 114.28 112.24 2wh4 n THR 93 Ca 0.00 0.00 -0.13 0.00 -3.05 0.00 0.00 64.05 60.87 2wh4 n THR 93 Cb 0.02 -0.24 0.02 0.00 -1.55 0.00 0.00 70.33 68.58 2wh4 n THR 93 CO 0.00 0.00 0.00 1.41 -3.05 0.00 0.00 175.07 173.43 2wh4 n HIS 94 N -2.20 -0.39 -0.10 1.09 8.25 0.17 -4.98 115.22 117.07 2wh4 n HIS 94 Ca 0.00 -3.06 0.25 0.00 -0.26 0.00 0.00 57.72 54.65 2wh4 n HIS 94 Cb 0.00 0.16 0.57 0.00 1.12 0.00 0.00 29.99 31.85 2wh4 n HIS 94 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 2wh4 h PRO 95 N 2.90 0.00 -0.09 -0.41 0.13 -1.52 0.51 132.00 133.52 2wh4 h PRO 95 Ca -0.03 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.09 2wh4 h PRO 95 Cb 1.08 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.21 2wh4 h PRO 95 CO 0.38 0.00 0.01 1.05 -0.23 0.00 0.00 178.00 179.21 2wh4 h GLU 96 N 0.00 0.15 -1.00 0.86 9.09 -1.90 -2.92 114.58 118.86 2wh4 h GLU 96 Ca 0.38 -0.04 0.27 0.00 0.05 0.00 0.00 59.36 60.01 2wh4 h GLU 96 Cb 2.19 -0.02 -0.06 0.00 -1.65 0.00 0.00 28.75 29.21 2wh4 h GLU 96 CO -0.00 0.37 0.68 0.00 0.05 0.00 0.00 179.01 180.11 2wh4 h ARG 97 N -0.10 0.21 0.10 1.06 3.08 -1.28 0.22 114.38 117.67 2wh4 h ARG 97 Ca 0.03 -0.01 0.02 0.00 0.07 0.00 0.00 59.98 60.08 2wh4 h ARG 97 Cb 0.30 -0.05 -0.04 0.00 0.08 0.00 0.00 29.97 30.27 2wh4 h ARG 97 CO 0.00 0.14 -0.27 0.28 -1.07 0.00 0.00 179.97 179.05 2wh4 h VAL 98 N 0.21 0.40 -0.03 2.04 2.07 -1.60 0.59 116.25 119.94 2wh4 h VAL 98 Ca 0.52 0.00 -0.25 0.00 0.82 0.00 0.00 66.70 67.79 2wh4 h VAL 98 Cb 1.63 0.40 0.01 0.00 -1.52 0.00 0.00 31.29 31.82 2wh4 h VAL 98 CO -0.13 0.00 -0.97 0.25 0.02 0.00 0.00 177.57 176.73 2wh4 h LEU 99 N -0.48 0.83 -0.07 2.57 7.12 -1.31 -2.44 115.31 121.53 2wh4 h LEU 99 Ca 0.03 -0.64 0.01 0.00 0.13 0.00 0.00 57.88 57.42 2wh4 h LEU 99 Cb 0.51 -0.25 -0.02 0.00 -0.53 0.00 0.00 40.66 40.37 2wh4 h LEU 99 CO -0.17 1.44 -0.15 -0.33 -0.13 0.00 0.00 178.44 179.10 2wh4 h GLU 100 N 0.38 -0.13 -0.39 1.25 5.08 -0.26 -1.19 114.58 119.32 2wh4 h GLU 100 Ca -0.10 0.01 0.08 0.00 -1.00 0.00 0.00 59.36 58.35 2wh4 h GLU 100 Cb 1.62 0.03 -0.09 0.00 0.50 0.00 0.00 28.75 30.81 2wh4 h GLU 100 CO 0.19 -0.09 -0.22 1.25 -1.00 0.00 0.00 179.01 179.14 2wh4 h HIS 101 N -0.14 -0.56 -0.76 4.33 2.76 0.08 -1.58 115.15 119.29 2wh4 h HIS 101 Ca 0.01 0.05 0.17 0.00 -2.20 0.00 0.00 60.37 58.40 2wh4 h HIS 101 Cb 0.17 0.31 -0.14 0.00 1.55 0.00 0.00 27.41 29.30 2wh4 h HIS 101 CO -0.54 -0.30 -0.04 0.00 -1.30 0.00 0.00 177.93 175.75 2wh4 h ALA 102 N 1.07 0.72 -0.01 5.26 0.00 -0.92 -1.69 119.26 123.69 2wh4 h ALA 102 Ca 0.19 0.26 -0.01 0.00 0.00 0.00 0.00 54.91 55.34 2wh4 h ALA 102 Cb 0.45 0.46 0.00 0.00 0.00 0.00 0.00 17.79 18.70 2wh4 h ALA 102 CO -0.48 -0.43 -0.04 0.28 0.00 0.00 0.00 179.25 178.58 2wh4 h VAL 103 N 0.07 1.49 -0.96 0.00 2.07 -0.73 -3.27 116.25 114.92 2wh4 h VAL 103 Ca 0.40 -1.51 0.27 0.00 0.82 0.00 0.00 66.70 66.68 2wh4 h VAL 103 Cb 0.69 2.48 -0.17 0.00 -1.52 0.00 0.00 31.29 32.77 2wh4 h VAL 103 CO -0.70 0.40 0.08 0.50 0.02 0.00 0.00 177.57 177.87 2wh4 h LYS 104 N -0.57 0.04 0.00 1.57 3.64 -0.52 1.25 116.57 121.98 2wh4 h LYS 104 Ca -0.00 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 2wh4 h LYS 104 Cb 0.67 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.48 2wh4 h LYS 104 CO 0.01 0.02 0.00 0.41 -2.27 0.00 0.00 179.45 177.62 2wh4 n GLY 105 N -1.46 -0.89 0.80 5.01 0.00 -0.71 -1.65 105.19 106.29 2wh4 n GLY 105 Ca 0.23 0.06 0.09 0.00 0.00 0.00 0.00 46.02 46.41 2wh4 n GLY 105 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 173.32 174.35 2wh4 n MET 106 N -1.88 1.78 -3.74 1.61 2.81 0.43 -4.93 117.12 113.20 2wh4 n MET 106 Ca 0.01 -1.73 -0.37 0.00 -1.81 0.00 0.00 57.70 53.79 2wh4 n MET 106 Cb 0.10 -1.38 -0.06 0.00 -0.71 0.00 0.00 33.22 31.17 2wh4 n MET 106 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 2wh4 s LEU 107 N -1.51 4.41 0.78 4.03 1.43 -0.66 -4.98 118.68 122.19 2wh4 s LEU 107 Ca 0.24 0.63 -0.17 0.00 -1.03 0.00 0.00 54.13 53.80 2wh4 s LEU 107 Cb 0.16 -2.25 -0.10 0.00 0.03 0.00 0.00 46.19 44.03 2wh4 s LEU 107 CO 0.24 0.36 -0.15 -2.65 0.23 0.00 0.00 176.35 174.38 2wh4 n PRO 108 N 2.04 0.05 0.12 1.29 -0.02 -1.26 -4.93 135.00 132.29 2wh4 n PRO 108 Ca -0.18 0.03 0.03 0.00 -2.02 0.00 0.00 63.50 61.36 2wh4 n PRO 108 Cb 0.54 -1.30 0.01 0.00 -0.02 0.00 0.00 33.50 32.72 2wh4 n PRO 108 CO 0.00 0.00 0.00 0.87 1.98 0.00 0.00 175.50 178.35 2wh4 h LYS 109 N -0.61 0.00 0.00 -0.52 1.79 -1.95 -3.36 116.57 111.92 2wh4 h LYS 109 Ca -0.43 0.00 -0.18 0.00 -2.18 0.00 0.00 60.65 57.86 2wh4 h LYS 109 Cb 1.35 0.00 0.09 0.00 -1.58 0.00 0.00 32.23 32.10 2wh4 h LYS 109 CO 0.34 0.41 0.01 0.41 -1.08 0.00 0.00 179.45 179.55 2wh4 n GLY 110 N 1.26 -2.98 0.32 3.86 0.00 -1.26 -4.67 105.19 101.72 2wh4 n GLY 110 Ca -0.01 -1.40 0.16 0.00 0.00 0.00 0.00 46.02 44.77 2wh4 n GLY 110 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 2wh4 h PRO 111 N 0.00 0.00 0.01 1.61 0.11 -1.99 -1.25 132.00 130.49 2wh4 h PRO 111 Ca -0.19 0.00 -0.07 0.00 0.11 0.00 0.00 66.00 65.85 2wh4 h PRO 111 Cb 0.59 0.00 0.01 0.00 0.11 0.00 0.00 31.00 31.71 2wh4 h PRO 111 CO 0.12 0.00 -0.27 1.25 -0.21 0.00 0.00 178.00 178.89 2wh4 h LEU 112 N 0.00 0.23 -0.92 2.35 5.85 -1.93 -1.45 115.31 119.44 2wh4 h LEU 112 Ca 0.07 -0.81 0.16 0.00 0.84 0.00 0.00 57.88 58.14 2wh4 h LEU 112 Cb 0.36 -0.07 -0.10 0.00 0.37 0.00 0.00 40.66 41.22 2wh4 h LEU 112 CO -0.00 1.00 0.52 1.23 -0.34 0.00 0.00 178.44 180.85 2wh4 h GLY 113 N -0.52 1.55 1.36 3.75 0.00 -1.41 0.81 103.07 108.60 2wh4 h GLY 113 Ca -0.04 -0.31 -0.16 0.00 0.00 0.00 0.00 47.33 46.82 2wh4 h GLY 113 CO 0.05 -0.03 -0.51 3.21 0.00 0.00 0.00 176.54 179.27 2wh4 h ARG 114 N 0.71 0.68 0.00 4.80 3.08 -1.35 -2.54 114.38 119.76 2wh4 h ARG 114 Ca 0.51 -0.41 -0.05 0.00 0.07 0.00 0.00 59.98 60.09 2wh4 h ARG 114 Cb 0.72 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.80 2wh4 h ARG 114 CO -0.36 1.03 -0.25 -0.09 -1.07 0.00 0.00 179.97 179.22 2wh4 h ARG 115 N 0.54 0.00 -0.09 0.04 2.43 -0.01 -2.80 114.38 114.49 2wh4 h ARG 115 Ca 0.02 0.00 -0.24 0.00 -0.81 0.00 0.00 59.98 58.95 2wh4 h ARG 115 Cb 1.07 0.00 0.01 0.00 -0.42 0.00 0.00 29.97 30.63 2wh4 h ARG 115 CO 0.10 0.25 -0.87 -0.07 -1.51 0.00 0.00 179.97 177.88 2wh4 h LEU 116 N 0.00 0.89 -2.30 3.80 3.38 -0.62 -3.16 115.31 117.30 2wh4 h LEU 116 Ca -0.00 -0.63 0.03 0.00 0.09 0.00 0.00 57.88 57.37 2wh4 h LEU 116 Cb 0.51 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 40.99 2wh4 h LEU 116 CO 0.03 1.43 0.22 0.15 0.09 0.00 0.00 178.44 180.36 2wh4 h PHE 117 N 0.47 0.00 0.00 1.13 3.57 -1.18 0.13 116.94 121.06 2wh4 h PHE 117 Ca -0.08 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.42 2wh4 h PHE 117 Cb 1.51 0.00 0.00 0.00 2.79 0.00 0.00 35.95 40.25 2wh4 h PHE 117 CO 0.09 0.00 -0.15 0.87 -2.23 0.00 0.00 178.31 176.88 2wh4 h LYS 118 N 0.00 0.00 -0.32 1.11 1.57 -1.58 -3.14 116.57 114.20 2wh4 h LYS 118 Ca 0.05 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.83 2wh4 h LYS 118 Cb 0.49 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.80 2wh4 h LYS 118 CO -0.00 0.00 0.00 0.54 -0.57 0.00 0.00 179.45 179.42 2wh4 n ARG 119 N -2.77 1.46 -4.02 3.15 5.12 0.45 -4.71 116.66 115.34 2wh4 n ARG 119 Ca 0.04 -0.58 -0.30 0.00 -1.93 0.00 0.00 57.85 55.07 2wh4 n ARG 119 Cb 0.50 -1.24 -0.16 0.00 -1.16 0.00 0.00 32.46 30.40 2wh4 n ARG 119 CO 0.00 0.00 0.00 -1.17 -1.93 0.00 0.00 177.63 174.53 2wh4 s LEU 120 N -0.91 1.80 -0.25 0.55 1.98 -1.19 -1.56 118.68 119.10 2wh4 s LEU 120 Ca 0.11 -0.55 -0.04 0.00 -2.89 0.00 0.00 54.13 50.75 2wh4 s LEU 120 Cb 0.06 -1.21 0.01 0.00 0.66 0.00 0.00 46.19 45.71 2wh4 s LEU 120 CO 0.06 -0.06 -0.00 -0.54 -1.89 0.00 0.00 176.35 173.92 2wh4 s LYS 121 N 1.46 3.15 -0.20 1.98 -0.14 0.14 -4.96 119.74 121.18 2wh4 s LYS 121 Ca 0.04 -0.79 -0.03 0.00 -1.36 0.00 0.00 55.97 53.83 2wh4 s LYS 121 Cb -0.13 -3.14 -0.01 0.00 -1.68 0.00 0.00 37.83 32.87 2wh4 s LYS 121 CO -0.11 -0.33 -0.06 0.08 -0.76 0.00 0.00 175.35 174.17 2wh4 s VAL 122 N 1.45 3.37 0.07 3.17 1.01 -1.26 -0.79 120.40 127.42 2wh4 s VAL 122 Ca 0.03 -0.51 0.07 0.00 0.00 0.00 0.00 61.98 61.58 2wh4 s VAL 122 Cb -0.16 -2.50 -0.03 0.00 0.00 0.00 0.00 36.38 33.69 2wh4 s VAL 122 CO -0.01 0.45 -0.20 -0.31 0.00 0.00 0.00 175.10 175.03 2wh4 s TYR 123 N 1.14 1.70 0.32 5.22 1.51 -0.29 -4.98 117.35 121.96 2wh4 s TYR 123 Ca 0.02 -0.40 0.20 0.00 -1.01 0.00 0.00 57.07 55.88 2wh4 s TYR 123 Cb -0.15 -0.97 1.00 0.00 -0.11 0.00 0.00 41.96 41.74 2wh4 s TYR 123 CO -0.01 0.14 1.90 0.00 -1.11 0.00 0.00 175.55 176.46 2wh4 h ALA 124 N 4.47 1.23 0.00 3.71 0.00 -1.90 -0.73 119.26 126.05 2wh4 h ALA 124 Ca -0.44 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.24 2wh4 h ALA 124 Cb 1.17 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.92 2wh4 h ALA 124 CO 0.42 0.33 0.00 0.41 0.00 0.00 0.00 179.25 180.40 2wh4 n GLY 125 N -0.35 0.04 3.40 0.00 0.00 -1.26 -0.66 105.19 106.37 2wh4 n GLY 125 Ca -0.01 -0.02 -0.29 0.00 0.00 0.00 0.00 46.02 45.70 2wh4 n GLY 125 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2wh4 n PRO 126 N 0.19 -2.51 0.00 1.61 -0.04 -1.26 -4.43 135.00 128.56 2wh4 n PRO 126 Ca 0.00 -0.71 0.00 0.00 -0.04 0.00 0.00 63.50 62.75 2wh4 n PRO 126 Cb 0.00 -2.04 0.00 0.00 -0.04 0.00 0.00 33.50 31.42 2wh4 n PRO 126 CO 0.00 0.00 0.00 -0.25 -0.04 0.00 0.00 175.50 175.21 2wh4 n ASP 127 N -4.30 -0.75 -3.93 3.54 9.92 -1.26 -4.76 116.55 115.00 2wh4 n ASP 127 Ca 0.02 0.00 -0.29 0.00 -0.53 0.00 0.00 54.79 53.99 2wh4 n ASP 127 Cb 0.56 0.44 -0.16 0.00 -0.64 0.00 0.00 41.12 41.32 2wh4 n ASP 127 CO 0.00 0.00 0.00 -1.38 0.13 0.00 0.00 177.20 175.95 2wh4 s HIS 128 N -0.73 1.99 0.00 1.24 -3.43 -1.26 -4.81 115.29 108.28 2wh4 s HIS 128 Ca 0.00 -1.28 0.00 0.00 -0.80 0.00 0.00 55.06 52.98 2wh4 s HIS 128 Cb 0.00 -1.45 0.00 0.00 -1.43 0.00 0.00 32.58 29.70 2wh4 s HIS 128 CO 0.00 -0.67 0.00 -0.35 -2.00 0.00 0.00 174.74 171.72 2wh4 n PRO 129 N 4.80 0.00 -3.59 -0.38 -0.04 -1.26 -4.44 135.00 130.09 2wh4 n PRO 129 Ca -0.13 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.31 2wh4 n PRO 129 Cb 0.47 -0.72 -0.06 0.00 -0.04 0.00 0.00 33.50 33.15 2wh4 n PRO 129 CO 0.00 0.00 0.00 -3.38 -0.04 0.00 0.00 175.50 172.08 2wh4 s HIS 130 N 0.29 -0.69 -0.32 0.54 -3.43 -1.26 -5.13 115.29 105.28 2wh4 s HIS 130 Ca 0.00 1.33 0.00 0.00 -0.80 0.00 0.00 55.06 55.59 2wh4 s HIS 130 Cb 0.00 0.41 0.07 0.00 -1.43 0.00 0.00 32.58 31.64 2wh4 s HIS 130 CO 0.00 -0.34 0.03 -1.14 -2.00 0.00 0.00 174.74 171.29 2wh4 s GLN 131 N 1.69 2.12 -0.43 -0.38 2.00 -1.26 -4.91 119.66 118.49 2wh4 s GLN 131 Ca -0.08 -1.51 0.08 0.00 -2.00 0.00 0.00 55.36 51.85 2wh4 s GLN 131 Cb -0.05 -3.21 0.33 0.00 0.80 0.00 0.00 33.01 30.88 2wh4 s GLN 131 CO -0.16 -0.76 0.98 0.00 -0.50 0.00 0.00 175.29 174.85 2wh4 n ALA 132 N 4.51 0.12 -0.27 1.58 0.00 -1.26 -5.12 120.51 120.08 2wh4 n ALA 132 Ca -0.08 -2.10 0.04 0.00 0.00 0.00 0.00 53.44 51.30 2wh4 n ALA 132 Cb 0.42 -1.09 -0.01 0.00 0.00 0.00 0.00 19.45 18.78 2wh4 n ALA 132 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 2wh4 n GLN 133 N 0.38 -0.53 0.00 0.00 7.27 -1.26 -4.83 117.38 118.41 2wh4 n GLN 133 Ca 0.12 0.35 0.00 0.00 0.07 0.00 0.00 57.00 57.54 2wh4 n GLN 133 Cb 0.68 -0.65 0.00 0.00 2.41 0.00 0.00 30.24 32.69 2wh4 n GLN 133 CO 0.00 0.00 0.00 2.89 0.07 0.00 0.00 177.06 180.02 2wh4 n ARG 134 N -1.58 0.00 -1.47 3.69 1.85 -1.26 -4.91 116.66 112.98 2wh4 n ARG 134 Ca 0.00 0.00 -0.46 0.00 -1.00 0.00 0.00 57.85 56.39 2wh4 n ARG 134 Cb 0.12 0.00 -0.08 0.00 -1.05 0.00 0.00 32.46 31.45 2wh4 n ARG 134 CO 0.00 0.00 0.00 -2.30 -0.01 0.00 0.00 177.63 175.32 2wh4 n PRO 135 N 0.00 0.80 -1.79 2.89 -0.02 -1.23 -4.01 135.00 131.64 2wh4 n PRO 135 Ca 0.00 0.16 -0.42 0.00 -2.02 0.00 0.00 63.50 61.22 2wh4 n PRO 135 Cb 0.00 -2.43 -0.02 0.00 -0.02 0.00 0.00 33.50 31.03 2wh4 n PRO 135 CO 0.00 0.00 0.00 -2.00 1.98 0.00 0.00 175.50 175.48 2wh4 s GLU 136 N 7.21 4.13 0.26 -0.52 2.12 -1.26 -2.50 118.70 128.14 2wh4 s GLU 136 Ca 1.13 2.57 0.09 0.00 0.36 0.00 0.00 54.97 59.12 2wh4 s GLU 136 Cb -0.82 -3.03 -0.05 0.00 0.26 0.00 0.00 34.13 30.48 2wh4 s GLU 136 CO 0.45 -0.63 -0.15 0.21 -0.54 0.00 0.00 175.26 174.60 2wh4 s LYS 137 N -0.33 1.54 -0.61 4.30 2.20 0.15 -4.86 119.74 122.13 2wh4 s LYS 137 Ca 0.64 -1.72 0.03 0.00 -0.36 0.00 0.00 55.97 54.57 2wh4 s LYS 137 Cb -0.48 -1.41 0.15 0.00 -1.51 0.00 0.00 37.83 34.58 2wh4 s LYS 137 CO 0.46 0.21 0.38 -0.51 -0.36 0.00 0.00 175.35 175.53 2wh4 s LEU 138 N -3.43 4.64 0.00 5.43 1.43 -1.26 -4.53 118.68 120.96 2wh4 s LEU 138 Ca 0.27 -3.32 0.00 0.00 -1.03 0.00 0.00 54.13 50.05 2wh4 s LEU 138 Cb -0.01 -1.68 0.00 0.00 0.03 0.00 0.00 46.19 44.53 2wh4 s LEU 138 CO 0.11 -0.19 0.00 1.21 0.23 0.00 0.00 176.35 177.71