#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3hx9 s VAL 3 N 0.00 1.05 -0.06 -1.45 -7.23 -0.32 -1.54 120.40 110.85 3hx9 s VAL 3 Ca 0.00 -2.04 0.03 0.00 -1.81 0.00 0.00 61.98 58.16 3hx9 s VAL 3 Cb 0.00 -2.26 0.01 0.00 0.56 0.00 0.00 36.38 34.69 3hx9 s VAL 3 CO 0.00 -0.40 -0.13 -0.69 -0.31 0.00 0.00 175.10 173.57 3hx9 s VAL 4 N -3.41 1.16 -0.18 1.32 1.01 -0.67 -1.95 120.40 117.67 3hx9 s VAL 4 Ca 0.26 -0.51 0.01 0.00 0.00 0.00 0.00 61.98 61.74 3hx9 s VAL 4 Cb 0.05 -1.05 0.03 0.00 0.00 0.00 0.00 36.38 35.41 3hx9 s VAL 4 CO 0.07 0.36 -0.17 -0.54 0.00 0.00 0.00 175.10 174.82 3hx9 s LYS 5 N 0.53 2.71 -0.16 2.72 -0.14 -0.20 -0.76 119.74 124.45 3hx9 s LYS 5 Ca -0.12 -0.84 -0.02 0.00 -1.36 0.00 0.00 55.97 53.64 3hx9 s LYS 5 Cb -0.15 -2.51 -0.01 0.00 -1.68 0.00 0.00 37.83 33.48 3hx9 s LYS 5 CO 0.03 -0.27 -0.10 0.42 -0.76 0.00 0.00 175.35 174.68 3hx9 s ILE 6 N 1.31 3.19 -0.32 2.17 1.01 0.73 -1.07 121.20 128.23 3hx9 s ILE 6 Ca 0.03 -0.59 -0.20 0.00 0.00 0.00 0.00 60.65 59.89 3hx9 s ILE 6 Cb -0.14 -2.38 -0.01 0.00 0.01 0.00 0.00 42.46 39.94 3hx9 s ILE 6 CO -0.11 0.49 0.60 0.21 0.00 0.00 0.00 174.94 176.13 3hx9 s ASN 7 N 0.72 6.45 -0.43 3.58 3.04 -0.06 -0.08 114.94 128.16 3hx9 s ASN 7 Ca -0.05 0.31 -0.15 0.00 0.04 0.00 0.00 52.86 53.02 3hx9 s ASN 7 Cb -0.15 -2.32 0.04 0.00 -1.54 0.00 0.00 41.25 37.28 3hx9 s ASN 7 CO 0.02 -0.49 0.33 0.00 -3.04 0.00 0.00 177.10 173.92 3hx9 s ALA 8 N 2.57 3.50 -0.14 1.71 0.00 0.32 -1.09 121.76 128.63 3hx9 s ALA 8 Ca 0.24 -1.84 -0.03 0.00 0.00 0.00 0.00 51.96 50.32 3hx9 s ALA 8 Cb -0.15 -2.94 -0.03 0.00 0.00 0.00 0.00 23.12 20.00 3hx9 s ALA 8 CO 0.12 -1.54 -0.02 0.96 0.00 0.00 0.00 175.76 175.28 3hx9 s ILE 9 N 1.66 4.04 -0.27 0.00 -4.36 -0.23 -1.05 121.20 121.00 3hx9 s ILE 9 Ca 0.05 -0.32 -0.23 0.00 -0.26 0.00 0.00 60.65 59.89 3hx9 s ILE 9 Cb -0.21 -2.75 -0.01 0.00 1.25 0.00 0.00 42.46 40.74 3hx9 s ILE 9 CO 0.09 0.52 0.76 -0.70 0.24 0.00 0.00 174.94 175.85 3hx9 s GLU 10 N 0.04 4.07 -0.10 0.37 2.12 -0.19 -1.86 118.70 123.15 3hx9 s GLU 10 Ca 0.01 0.69 0.04 0.00 0.36 0.00 0.00 54.97 56.07 3hx9 s GLU 10 Cb -0.13 -3.68 0.00 0.00 0.26 0.00 0.00 34.13 30.58 3hx9 s GLU 10 CO 0.02 -0.56 -0.23 0.08 -0.54 0.00 0.00 175.26 174.04 3hx9 s VAL 11 N 2.80 1.97 0.53 3.70 1.01 -1.26 -0.77 120.40 128.38 3hx9 s VAL 11 Ca 0.31 -0.97 -0.21 0.00 0.00 0.00 0.00 61.98 61.12 3hx9 s VAL 11 Cb -0.15 -1.71 -0.05 0.00 0.00 0.00 0.00 36.38 34.47 3hx9 s VAL 11 CO 0.10 0.54 1.24 -2.84 0.00 0.00 0.00 175.10 174.14 3hx9 s PRO 12 N 0.37 3.33 0.27 2.72 0.02 -1.26 -4.88 135.00 135.57 3hx9 s PRO 12 Ca -0.19 1.94 -0.31 0.00 0.02 0.00 0.00 61.00 62.47 3hx9 s PRO 12 Cb -0.18 -2.22 -0.12 0.00 0.02 0.00 0.00 34.50 32.00 3hx9 s PRO 12 CO 0.08 -0.95 1.54 0.00 -0.33 0.00 0.00 177.00 177.35 3hx9 n ALA 13 N -0.99 2.09 0.00 -1.55 0.00 -1.26 -1.02 120.51 117.78 3hx9 n ALA 13 Ca 0.10 0.39 0.00 0.00 0.00 0.00 0.00 53.44 53.93 3hx9 n ALA 13 Cb 0.48 -2.40 0.00 0.00 0.00 0.00 0.00 19.45 17.52 3hx9 n ALA 13 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3hx9 n GLY 14 N 2.25 3.17 0.04 0.00 0.00 -1.26 -4.87 105.19 104.52 3hx9 n GLY 14 Ca 0.10 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.24 3hx9 n GLY 14 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hx9 n ALA 15 N -0.83 3.41 -0.09 4.61 0.00 -0.19 -4.35 120.51 123.06 3hx9 n ALA 15 Ca 0.00 -0.35 -0.06 0.00 0.00 0.00 0.00 53.44 53.03 3hx9 n ALA 15 Cb 0.00 -1.14 0.00 0.00 0.00 0.00 0.00 19.45 18.31 3hx9 n ALA 15 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 3hx9 h GLY 16 N 4.99 0.20 0.53 0.00 0.00 -1.90 -0.59 103.07 106.29 3hx9 h GLY 16 Ca 0.00 0.14 0.09 0.00 0.00 0.00 0.00 47.33 47.57 3hx9 h GLY 16 CO 0.00 -0.15 0.45 -2.55 0.00 0.00 0.00 176.54 174.29 3hx9 h PRO 17 N -0.04 0.73 -0.28 4.80 0.11 -1.96 0.69 132.00 136.05 3hx9 h PRO 17 Ca 0.17 -0.04 -0.13 0.00 0.11 0.00 0.00 66.00 66.11 3hx9 h PRO 17 Cb 0.29 -0.17 -0.00 0.00 0.11 0.00 0.00 31.00 31.24 3hx9 h PRO 17 CO -0.37 0.49 -0.32 1.49 -0.21 0.00 0.00 178.00 179.07 3hx9 h GLU 18 N 0.76 0.71 -0.53 1.05 4.57 -1.75 -1.49 114.58 117.89 3hx9 h GLU 18 Ca 0.38 -0.39 0.02 0.00 -1.18 0.00 0.00 59.36 58.19 3hx9 h GLU 18 Cb 0.35 0.02 -0.03 0.00 -0.16 0.00 0.00 28.75 28.93 3hx9 h GLU 18 CO -0.25 1.01 0.33 1.25 -1.18 0.00 0.00 179.01 180.18 3hx9 h LEU 19 N 0.45 0.55 -0.79 1.64 6.46 -0.54 -1.71 115.31 121.37 3hx9 h LEU 19 Ca 0.04 -0.00 -0.02 0.00 -0.12 0.00 0.00 57.88 57.77 3hx9 h LEU 19 Cb 0.90 -0.12 -0.04 0.00 -0.73 0.00 0.00 40.66 40.67 3hx9 h LEU 19 CO 0.08 0.39 0.41 -0.33 -0.62 0.00 0.00 178.44 178.37 3hx9 h GLU 20 N 0.67 1.13 -0.31 1.25 5.08 -0.73 -1.55 114.58 120.10 3hx9 h GLU 20 Ca 0.21 -0.15 0.04 0.00 -1.00 0.00 0.00 59.36 58.46 3hx9 h GLU 20 Cb -0.02 -0.21 -0.04 0.00 0.50 0.00 0.00 28.75 28.98 3hx9 h GLU 20 CO -0.08 0.85 0.07 -0.22 -1.00 0.00 0.00 179.01 178.64 3hx9 h LYS 21 N 1.11 0.18 -0.47 2.33 3.64 -0.97 -0.57 116.57 121.82 3hx9 h LYS 21 Ca 0.28 -0.01 0.03 0.00 -1.27 0.00 0.00 60.65 59.67 3hx9 h LYS 21 Cb 0.08 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 31.82 3hx9 h LYS 21 CO -0.04 0.12 0.26 0.00 -2.27 0.00 0.00 179.45 177.52 3hx9 h ARG 22 N 0.18 0.51 -0.42 1.90 3.08 -0.96 -1.36 114.38 117.31 3hx9 h ARG 22 Ca 0.15 -0.03 -0.08 0.00 0.07 0.00 0.00 59.98 60.08 3hx9 h ARG 22 Cb 0.15 -0.12 -0.01 0.00 0.08 0.00 0.00 29.97 30.07 3hx9 h ARG 22 CO -0.19 0.34 -0.05 0.74 -1.07 0.00 0.00 179.97 179.74 3hx9 h PHE 23 N 0.53 0.87 -0.44 3.04 0.04 -1.10 -2.58 116.94 117.30 3hx9 h PHE 23 Ca 0.19 -0.17 0.05 0.00 2.80 0.00 0.00 57.97 60.84 3hx9 h PHE 23 Cb 0.05 -0.22 -0.05 0.00 2.20 0.00 0.00 35.95 37.93 3hx9 h PHE 23 CO -0.08 0.88 0.17 0.00 -0.60 0.00 0.00 178.31 178.68 3hx9 h ALA 24 N 0.87 0.53 -0.48 2.45 0.00 -0.93 0.72 119.26 122.42 3hx9 h ALA 24 Ca 0.11 0.04 0.02 0.00 0.00 0.00 0.00 54.91 55.08 3hx9 h ALA 24 Cb 0.57 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.33 3hx9 h ALA 24 CO 0.03 -0.21 0.32 1.25 0.00 0.00 0.00 179.25 180.64 3hx9 h HIS 25 N 0.36 0.57 -0.34 0.00 -0.00 -1.16 -2.75 115.15 111.82 3hx9 h HIS 25 Ca 0.20 0.01 0.00 0.00 -0.00 0.00 0.00 60.37 60.58 3hx9 h HIS 25 Cb 0.17 -0.19 0.00 0.00 -0.00 0.00 0.00 27.41 27.39 3hx9 h HIS 25 CO -0.14 0.35 0.00 0.54 -0.00 0.00 0.00 177.93 178.68 3hx9 n ARG 26 N -4.47 3.18 0.24 5.26 1.74 -0.81 -4.69 116.66 117.10 3hx9 n ARG 26 Ca 0.05 -2.71 0.13 0.00 -0.77 0.00 0.00 57.85 54.54 3hx9 n ARG 26 Cb 0.09 -1.77 0.76 0.00 -1.02 0.00 0.00 32.46 30.52 3hx9 n ARG 26 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3hx9 h ALA 27 N 2.26 1.88 -0.52 7.54 0.00 -0.56 -0.70 119.26 129.16 3hx9 h ALA 27 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3hx9 h ALA 27 Cb 1.35 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.14 3hx9 h ALA 27 CO 0.20 -0.11 0.00 0.72 0.00 0.00 0.00 179.25 180.07 3hx9 n HIS 28 N -4.21 1.51 0.21 0.00 8.25 -1.26 -4.58 115.22 115.15 3hx9 n HIS 28 Ca -0.01 -0.71 0.15 0.00 -0.26 0.00 0.00 57.72 56.89 3hx9 n HIS 28 Cb 0.17 -0.34 0.79 0.00 1.12 0.00 0.00 29.99 31.73 3hx9 n HIS 28 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 3hx9 h ALA 29 N 3.41 1.87 -0.01 -1.41 0.00 -1.49 -2.57 119.26 119.06 3hx9 h ALA 29 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3hx9 h ALA 29 Cb 1.59 0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.39 3hx9 h ALA 29 CO 0.31 -0.20 -0.27 0.28 0.00 0.00 0.00 179.25 179.36 3hx9 n VAL 30 N -4.06 0.00 -1.60 0.00 0.31 -1.26 -5.01 118.33 106.71 3hx9 n VAL 30 Ca 0.00 -0.36 -0.46 0.00 -0.01 0.00 0.00 64.34 63.51 3hx9 n VAL 30 Cb 0.25 1.22 -0.02 0.00 -0.91 0.00 0.00 33.84 34.38 3hx9 n VAL 30 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 3hx9 n GLU 31 N 0.10 1.43 -1.08 5.55 2.13 -0.97 -1.60 120.64 126.18 3hx9 n GLU 31 Ca 0.07 0.50 -0.03 0.00 0.66 0.00 0.00 57.16 58.37 3hx9 n GLU 31 Cb 0.36 -1.96 -0.01 0.00 0.27 0.00 0.00 31.44 30.10 3hx9 n GLU 31 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 3hx9 n ASN 32 N 1.55 -4.88 -4.77 4.31 5.03 -1.26 -5.00 115.26 110.25 3hx9 n ASN 32 Ca 0.11 0.07 -0.38 0.00 0.87 0.00 0.00 54.58 55.26 3hx9 n ASN 32 Cb 0.30 -2.63 -0.01 0.00 -1.02 0.00 0.00 39.78 36.42 3hx9 n ASN 32 CO 0.00 0.00 0.00 -0.44 -1.83 0.00 0.00 177.26 174.99 3hx9 s SER 33 N -2.18 6.24 0.17 6.41 0.01 -0.63 -4.92 113.70 118.80 3hx9 s SER 33 Ca 0.00 2.38 -0.31 0.00 1.31 0.00 0.00 55.95 59.32 3hx9 s SER 33 Cb 0.00 -2.61 -0.09 0.00 0.21 0.00 0.00 66.02 63.52 3hx9 s SER 33 CO 0.00 -0.88 1.49 -2.84 0.41 0.00 0.00 173.24 171.42 3hx9 s PRO 34 N -2.55 4.26 0.00 12.44 0.02 -1.26 -1.57 135.00 146.34 3hx9 s PRO 34 Ca 0.61 2.26 0.00 0.00 0.02 0.00 0.00 61.00 63.90 3hx9 s PRO 34 Cb -0.31 -3.17 0.00 0.00 0.02 0.00 0.00 34.50 31.04 3hx9 s PRO 34 CO 0.38 -0.52 0.00 0.41 -0.33 0.00 0.00 177.00 176.94 3hx9 n GLY 35 N 3.35 0.99 3.71 0.52 0.00 -1.26 -4.78 105.19 107.72 3hx9 n GLY 35 Ca 0.12 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.73 3hx9 n GLY 35 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3hx9 s PHE 36 N -3.62 3.59 -1.08 1.61 5.36 -0.61 -0.29 117.98 122.94 3hx9 s PHE 36 Ca 0.00 1.35 0.10 0.00 -0.96 0.00 0.00 56.93 57.42 3hx9 s PHE 36 Cb 0.00 -2.89 0.17 0.00 -0.34 0.00 0.00 43.02 39.96 3hx9 s PHE 36 CO 0.00 0.04 1.00 1.28 -1.46 0.00 0.00 175.22 176.09 3hx9 n LEU 37 N 3.90 2.29 0.00 6.12 4.77 0.63 -4.85 117.00 129.86 3hx9 n LEU 37 Ca 0.01 -1.44 0.00 0.00 -0.03 0.00 0.00 56.01 54.55 3hx9 n LEU 37 Cb 0.51 -0.09 0.00 0.00 -2.33 0.00 0.00 43.42 41.51 3hx9 n LEU 37 CO 0.48 0.51 0.00 0.61 -1.33 0.00 0.00 177.39 177.66 3hx9 n GLY 38 N 0.51 0.98 3.43 -0.72 0.00 -1.24 -4.87 105.19 103.28 3hx9 n GLY 38 Ca 0.08 -2.26 -0.11 0.00 0.00 0.00 0.00 46.02 43.74 3hx9 n GLY 38 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3hx9 s PHE 39 N -1.04 -0.34 0.07 1.61 -0.12 -1.26 -1.07 117.98 115.83 3hx9 s PHE 39 Ca 0.00 0.06 0.06 0.00 -0.05 0.00 0.00 56.93 57.00 3hx9 s PHE 39 Cb 0.00 0.44 -0.03 0.00 -0.63 0.00 0.00 43.02 42.81 3hx9 s PHE 39 CO 0.00 -0.84 -0.17 -0.65 -0.05 0.00 0.00 175.22 173.51 3hx9 s GLN 40 N -3.80 1.05 -0.22 1.99 1.11 -0.23 -4.98 119.66 114.58 3hx9 s GLN 40 Ca 0.04 -0.96 -0.08 0.00 0.01 0.00 0.00 55.36 54.37 3hx9 s GLN 40 Cb -0.00 -1.16 -0.04 0.00 -1.01 0.00 0.00 33.01 30.80 3hx9 s GLN 40 CO -0.10 0.28 0.08 -1.17 0.01 0.00 0.00 175.29 174.39 3hx9 s LEU 41 N -1.51 3.64 -0.21 2.90 2.96 -1.26 -0.66 118.68 124.53 3hx9 s LEU 41 Ca 0.03 -0.07 -0.04 0.00 -0.22 0.00 0.00 54.13 53.83 3hx9 s LEU 41 Cb -0.09 -1.96 -0.01 0.00 0.50 0.00 0.00 46.19 44.63 3hx9 s LEU 41 CO 0.02 0.05 -0.05 -0.76 -1.32 0.00 0.00 176.35 174.30 3hx9 s LEU 42 N 1.11 2.92 -0.07 -0.68 1.43 -0.01 -5.00 118.68 118.38 3hx9 s LEU 42 Ca 0.05 -0.37 -0.25 0.00 -1.03 0.00 0.00 54.13 52.53 3hx9 s LEU 42 Cb -0.14 -1.74 -0.03 0.00 0.03 0.00 0.00 46.19 44.31 3hx9 s LEU 42 CO 0.03 0.00 0.78 -0.60 0.23 0.00 0.00 176.35 176.80 3hx9 s ARG 43 N 1.33 4.44 0.18 1.70 3.52 -1.26 -1.70 118.95 127.17 3hx9 s ARG 43 Ca 0.04 1.02 -0.30 0.00 -0.13 0.00 0.00 55.73 56.36 3hx9 s ARG 43 Cb -0.14 -3.47 -0.08 0.00 -1.56 0.00 0.00 34.95 29.70 3hx9 s ARG 43 CO -0.02 -0.02 1.23 -1.25 -0.81 0.00 0.00 175.30 174.44 3hx9 s PRO 44 N 1.03 4.46 -0.04 5.12 0.04 -1.26 -4.93 135.00 139.41 3hx9 s PRO 44 Ca 0.41 1.93 0.01 0.00 0.04 0.00 0.00 61.00 63.38 3hx9 s PRO 44 Cb -0.18 -3.23 -0.03 0.00 0.04 0.00 0.00 34.50 31.09 3hx9 s PRO 44 CO 0.20 -0.15 -0.03 0.28 0.04 0.00 0.00 177.00 177.34 3hx9 n VAL 45 N 2.61 0.26 -3.63 -0.36 0.31 -1.26 -5.03 118.33 111.22 3hx9 n VAL 45 Ca 0.05 -0.11 -0.14 0.00 -0.01 0.00 0.00 64.34 64.13 3hx9 n VAL 45 Cb 0.44 -0.70 -0.07 0.00 -0.91 0.00 0.00 33.84 32.60 3hx9 n VAL 45 CO 0.00 0.00 0.00 -0.75 -1.32 0.00 0.00 176.83 174.76 3hx9 s LYS 46 N -2.09 0.81 0.00 5.55 2.20 -1.26 -4.96 119.74 119.99 3hx9 s LYS 46 Ca -0.06 0.85 0.00 0.00 -0.36 0.00 0.00 55.97 56.40 3hx9 s LYS 46 Cb 0.02 0.39 0.00 0.00 -1.51 0.00 0.00 37.83 36.73 3hx9 s LYS 46 CO 0.11 -0.12 0.00 0.41 -0.36 0.00 0.00 175.35 175.39 3hx9 n GLY 47 N 2.51 2.44 3.06 5.54 0.00 -1.26 -4.95 105.19 112.53 3hx9 n GLY 47 Ca -0.15 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.76 3hx9 n GLY 47 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3hx9 s GLU 48 N -0.24 0.32 -0.00 1.61 2.56 -1.26 -5.05 118.70 116.64 3hx9 s GLU 48 Ca 0.00 -0.08 0.16 0.00 0.00 0.00 0.00 54.97 55.05 3hx9 s GLU 48 Cb 0.00 0.14 -0.17 0.00 2.00 0.00 0.00 34.13 36.09 3hx9 s GLU 48 CO 0.00 -0.06 0.66 -0.85 -0.56 0.00 0.00 175.26 174.44 3hx9 n GLU 49 N 2.28 1.77 -3.25 4.30 0.00 -1.26 -4.51 120.64 119.98 3hx9 n GLU 49 Ca -0.17 -0.01 -0.34 0.00 0.00 0.00 0.00 57.16 56.64 3hx9 n GLU 49 Cb 0.57 -1.25 -0.06 0.00 0.00 0.00 0.00 31.44 30.71 3hx9 n GLU 49 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.13 178.16 3hx9 s ARG 50 N -2.50 4.01 0.39 3.44 0.52 -1.26 -4.67 118.95 118.87 3hx9 s ARG 50 Ca 0.05 0.58 -0.26 0.00 -0.52 0.00 0.00 55.73 55.59 3hx9 s ARG 50 Cb 0.12 -2.70 -0.09 0.00 0.52 0.00 0.00 34.95 32.80 3hx9 s ARG 50 CO 0.65 0.33 1.17 0.71 0.02 0.00 0.00 175.30 178.17 3hx9 s TYR 51 N -1.71 3.09 -0.18 -0.53 2.02 -0.78 -4.25 117.35 115.00 3hx9 s TYR 51 Ca 0.46 1.55 -0.03 0.00 -0.37 0.00 0.00 57.07 58.68 3hx9 s TYR 51 Cb -0.13 -3.40 -0.02 0.00 -0.40 0.00 0.00 41.96 38.01 3hx9 s TYR 51 CO 0.19 -1.31 -0.06 -0.06 -1.57 0.00 0.00 175.55 172.74 3hx9 s PHE 52 N -1.39 2.94 -0.57 2.71 0.40 -0.69 -1.06 117.98 120.32 3hx9 s PHE 52 Ca 0.56 -0.67 -0.13 0.00 -0.60 0.00 0.00 56.93 56.09 3hx9 s PHE 52 Cb -0.31 -2.00 0.14 0.00 0.51 0.00 0.00 43.02 41.36 3hx9 s PHE 52 CO 0.39 -0.32 0.50 0.08 0.70 0.00 0.00 175.22 176.57 3hx9 s VAL 53 N 0.90 4.92 -0.48 -0.44 1.01 -0.25 -0.83 120.40 125.23 3hx9 s VAL 53 Ca -0.01 -1.81 -0.19 0.00 0.00 0.00 0.00 61.98 59.97 3hx9 s VAL 53 Cb -0.15 -4.16 0.05 0.00 0.00 0.00 0.00 36.38 32.12 3hx9 s VAL 53 CO 0.01 -0.87 0.57 -0.69 0.00 0.00 0.00 175.10 174.12 3hx9 s VAL 54 N 1.21 4.94 0.05 2.92 1.01 0.16 -0.88 120.40 129.81 3hx9 s VAL 54 Ca 0.07 -0.44 0.04 0.00 0.00 0.00 0.00 61.98 61.65 3hx9 s VAL 54 Cb -0.25 -4.22 -0.04 0.00 0.00 0.00 0.00 36.38 31.87 3hx9 s VAL 54 CO -0.00 -0.68 -0.01 0.42 0.00 0.00 0.00 175.10 174.82 3hx9 s THR 55 N 2.47 3.98 -0.08 3.92 -4.23 -0.23 -1.07 115.64 120.41 3hx9 s THR 55 Ca 0.14 -0.85 0.05 0.00 -1.18 0.00 0.00 61.69 59.86 3hx9 s THR 55 Cb -0.19 -2.83 -0.00 0.00 1.34 0.00 0.00 72.50 70.82 3hx9 s THR 55 CO 0.13 0.24 -0.23 -1.00 -0.54 0.00 0.00 174.62 173.21 3hx9 s HIS 56 N -1.19 2.38 0.06 3.99 3.76 -0.23 -1.03 115.29 123.02 3hx9 s HIS 56 Ca 0.22 -0.84 0.02 0.00 -0.15 0.00 0.00 55.06 54.31 3hx9 s HIS 56 Cb -0.12 -1.58 -0.03 0.00 1.11 0.00 0.00 32.58 31.96 3hx9 s HIS 56 CO 0.14 -0.31 -0.08 -1.58 -0.85 0.00 0.00 174.74 172.07 3hx9 s TRP 57 N 0.13 0.75 0.32 1.40 0.52 -0.82 -0.27 118.94 120.97 3hx9 s TRP 57 Ca -0.11 -0.63 0.06 0.00 0.02 0.00 0.00 56.10 55.44 3hx9 s TRP 57 Cb -0.16 -0.45 0.55 0.00 -1.15 0.00 0.00 33.47 32.27 3hx9 s TRP 57 CO 0.06 -0.10 1.78 0.93 0.02 0.00 0.00 176.95 179.64 3hx9 h GLU 58 N 3.99 0.32 -3.68 4.98 5.08 -0.95 -0.82 114.58 123.49 3hx9 h GLU 58 Ca -0.36 -0.11 -0.08 0.00 -1.00 0.00 0.00 59.36 57.81 3hx9 h GLU 58 Cb 1.19 -0.02 -0.14 0.00 0.50 0.00 0.00 28.75 30.28 3hx9 h GLU 58 CO 0.48 0.56 -0.30 -1.54 -1.00 0.00 0.00 179.01 177.22 3hx9 s SER 59 N -6.85 0.03 0.27 1.42 1.04 -1.26 -4.03 113.70 104.31 3hx9 s SER 59 Ca -0.06 -0.55 -0.03 0.00 0.48 0.00 0.00 55.95 55.79 3hx9 s SER 59 Cb 0.14 0.37 0.37 0.00 0.10 0.00 0.00 66.02 67.00 3hx9 s SER 59 CO 0.76 -0.75 1.91 -0.78 0.98 0.00 0.00 173.24 175.37 3hx9 h ASP 60 N 2.70 1.07 -0.54 7.02 3.58 -1.95 -2.60 116.42 125.71 3hx9 h ASP 60 Ca -0.34 -0.01 -0.01 0.00 0.42 0.00 0.00 57.03 57.10 3hx9 h ASP 60 Cb 1.21 -0.24 -0.03 0.00 1.72 0.00 0.00 39.33 41.99 3hx9 h ASP 60 CO 0.53 0.73 0.31 -0.33 -2.88 0.00 0.00 179.24 177.60 3hx9 h GLU 61 N 1.23 0.76 -0.36 0.28 5.08 -1.99 0.65 114.58 120.23 3hx9 h GLU 61 Ca 0.40 -0.07 -0.13 0.00 -1.00 0.00 0.00 59.36 58.56 3hx9 h GLU 61 Cb 0.03 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.11 3hx9 h GLU 61 CO -0.13 0.55 -0.29 0.00 -1.00 0.00 0.00 179.01 178.14 3hx9 h ALA 62 N 1.58 0.52 -0.10 3.43 0.00 -1.82 -1.11 119.26 121.76 3hx9 h ALA 62 Ca 0.20 -0.41 -0.00 0.00 0.00 0.00 0.00 54.91 54.70 3hx9 h ALA 62 Cb 0.00 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.67 3hx9 h ALA 62 CO -0.03 0.54 0.06 0.35 0.00 0.00 0.00 179.25 180.17 3hx9 h PHE 63 N 0.62 0.14 -0.58 0.00 3.57 -0.97 -2.57 116.94 117.16 3hx9 h PHE 63 Ca 0.07 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.55 3hx9 h PHE 63 Cb 0.86 -0.05 -0.03 0.00 2.79 0.00 0.00 35.95 39.53 3hx9 h PHE 63 CO 0.06 0.17 0.31 1.96 -2.23 0.00 0.00 178.31 178.58 3hx9 h GLN 64 N 0.07 0.80 -0.49 1.11 1.08 -0.74 0.75 115.11 117.69 3hx9 h GLN 64 Ca 0.04 -0.08 -0.02 0.00 -1.45 0.00 0.00 58.65 57.14 3hx9 h GLN 64 Cb 0.08 -0.16 -0.02 0.00 -0.05 0.00 0.00 27.48 27.32 3hx9 h GLN 64 CO -0.01 0.60 0.25 0.00 -0.95 0.00 0.00 178.83 178.72 3hx9 h ALA 65 N 1.53 0.64 0.17 3.87 0.00 -1.05 -1.50 119.26 122.92 3hx9 h ALA 65 Ca 0.20 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 54.99 3hx9 h ALA 65 Cb 0.04 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.63 3hx9 h ALA 65 CO -0.03 0.19 -0.08 2.35 0.00 0.00 0.00 179.25 181.68 3hx9 h TRP 66 N 0.66 -0.21 -0.51 0.00 7.01 -0.97 -2.63 115.95 119.29 3hx9 h TRP 66 Ca 0.17 -0.00 0.01 0.00 2.11 0.00 0.00 58.89 61.18 3hx9 h TRP 66 Cb 0.10 0.07 -0.03 0.00 -2.10 0.00 0.00 29.16 27.21 3hx9 h TRP 66 CO -0.01 0.17 0.34 0.00 -2.79 0.00 0.00 178.44 176.14 3hx9 h ALA 67 N 0.09 1.67 0.00 2.65 0.00 -0.85 0.53 119.26 123.34 3hx9 h ALA 67 Ca -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.85 3hx9 h ALA 67 Cb 0.47 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.06 3hx9 h ALA 67 CO 0.04 0.30 -0.76 0.09 0.00 0.00 0.00 179.25 178.92 3hx9 n ASN 68 N -4.46 0.64 0.00 0.00 3.02 -0.57 -4.24 115.26 109.65 3hx9 n ASN 68 Ca 0.05 -0.08 0.00 0.00 -0.03 0.00 0.00 54.58 54.52 3hx9 n ASN 68 Cb 0.07 0.43 0.00 0.00 -0.61 0.00 0.00 39.78 39.67 3hx9 n ASN 68 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3hx9 n GLY 69 N 1.38 0.84 0.37 7.41 0.00 -0.94 -4.78 105.19 109.46 3hx9 n GLY 69 Ca 0.03 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.16 3hx9 n GLY 69 CO 0.00 0.00 0.00 -2.55 0.00 0.00 0.00 173.32 170.77 3hx9 h PRO 70 N 0.00 0.59 -0.85 1.61 0.11 -1.71 -2.04 132.00 129.71 3hx9 h PRO 70 Ca 0.00 -0.04 -0.03 0.00 0.11 0.00 0.00 66.00 66.05 3hx9 h PRO 70 Cb 0.00 -0.13 -0.04 0.00 0.11 0.00 0.00 31.00 30.94 3hx9 h PRO 70 CO 0.00 0.39 0.43 0.00 -0.21 0.00 0.00 178.00 178.61 3hx9 h ALA 71 N 1.62 1.10 -0.07 -0.75 0.00 -1.15 -1.79 119.26 118.23 3hx9 h ALA 71 Ca 0.37 -0.15 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 3hx9 h ALA 71 Cb 0.59 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 18.04 3hx9 h ALA 71 CO -0.14 0.64 -0.26 0.82 0.00 0.00 0.00 179.25 180.32 3hx9 h ILE 72 N 1.20 1.43 -0.00 0.00 2.04 -1.56 -3.25 117.51 117.37 3hx9 h ILE 72 Ca 0.30 -1.65 0.00 0.00 1.00 0.00 0.00 64.86 64.51 3hx9 h ILE 72 Cb 0.09 2.30 -0.00 0.00 -0.74 0.00 0.00 36.82 38.47 3hx9 h ILE 72 CO -0.04 0.47 0.00 0.00 0.00 0.00 0.00 178.15 178.58 3hx9 h ALA 73 N 0.44 1.93 0.00 1.87 0.00 -1.20 -1.66 119.26 120.63 3hx9 h ALA 73 Ca -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3hx9 h ALA 73 Cb 0.89 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.68 3hx9 h ALA 73 CO 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 179.25 179.30 3hx9 n ALA 74 N -2.51 2.09 0.11 0.00 0.00 -0.69 -3.00 120.51 116.51 3hx9 n ALA 74 Ca -0.03 -0.10 0.06 0.00 0.00 0.00 0.00 53.44 53.37 3hx9 n ALA 74 Cb 0.09 -1.28 0.01 0.00 0.00 0.00 0.00 19.45 18.27 3hx9 n ALA 74 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 3hx9 h HIS 75 N 0.00 0.00 -4.03 0.00 3.86 -1.46 -3.48 115.15 110.04 3hx9 h HIS 75 Ca 0.00 0.00 -0.51 0.00 -1.16 0.00 0.00 60.37 58.70 3hx9 h HIS 75 Cb 0.04 0.00 0.08 0.00 1.06 0.00 0.00 27.41 28.59 3hx9 h HIS 75 CO 0.00 0.27 0.49 0.00 0.86 0.00 0.00 177.93 179.55 3hx9 s ALA 76 N -3.13 2.87 0.00 2.45 0.00 -1.16 -2.99 121.76 119.79 3hx9 s ALA 76 Ca 0.01 0.97 0.00 0.00 0.00 0.00 0.00 51.96 52.94 3hx9 s ALA 76 Cb 0.08 -3.41 0.00 0.00 0.00 0.00 0.00 23.12 19.80 3hx9 s ALA 76 CO 0.77 -0.80 0.00 0.41 0.00 0.00 0.00 175.76 176.13 3hx9 n GLY 77 N 0.43 0.51 3.09 0.00 0.00 -1.26 -5.01 105.19 102.96 3hx9 n GLY 77 Ca 0.09 -0.45 -0.19 0.00 0.00 0.00 0.00 46.02 45.47 3hx9 n GLY 77 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 3hx9 s HIS 78 N -2.00 1.05 -0.04 1.61 4.02 -1.16 -5.14 115.29 113.63 3hx9 s HIS 78 Ca 0.00 -0.29 -0.00 0.00 1.02 0.00 0.00 55.06 55.79 3hx9 s HIS 78 Cb 0.00 -0.64 0.03 0.00 -1.02 0.00 0.00 32.58 30.94 3hx9 s HIS 78 CO 0.00 0.00 0.02 1.03 1.02 0.00 0.00 174.74 176.81 3hx9 s ARG 79 N -0.77 0.22 0.02 1.40 1.81 -1.26 -5.06 118.95 115.30 3hx9 s ARG 79 Ca 0.02 0.16 0.01 0.00 -1.72 0.00 0.00 55.73 54.20 3hx9 s ARG 79 Cb -0.06 -0.52 -0.01 0.00 -0.45 0.00 0.00 34.95 33.90 3hx9 s ARG 79 CO 0.00 -0.20 -0.05 0.00 -0.68 0.00 0.00 175.30 174.37 3hx9 s ALA 80 N 1.39 0.41 -0.53 2.13 0.00 -1.26 -5.10 121.76 118.80 3hx9 s ALA 80 Ca -0.05 -0.47 -0.28 0.00 0.00 0.00 0.00 51.96 51.17 3hx9 s ALA 80 Cb -0.13 -0.00 0.02 0.00 0.00 0.00 0.00 23.12 23.00 3hx9 s ALA 80 CO -0.03 0.01 1.37 1.21 0.00 0.00 0.00 175.76 178.32 3hx9 s ASN 81 N -0.87 6.23 0.22 0.00 2.47 -1.26 -4.99 114.94 116.75 3hx9 s ASN 81 Ca -0.05 0.36 -0.32 0.00 0.42 0.00 0.00 52.86 53.28 3hx9 s ASN 81 Cb -0.06 -2.55 -0.12 0.00 -1.45 0.00 0.00 41.25 37.08 3hx9 s ASN 81 CO -0.00 -1.61 1.69 -2.16 -3.72 0.00 0.00 177.10 171.30 3hx9 s PRO 82 N 5.28 4.13 0.07 0.43 0.04 -1.26 -4.95 135.00 138.73 3hx9 s PRO 82 Ca 0.52 2.59 0.11 0.00 0.04 0.00 0.00 61.00 64.27 3hx9 s PRO 82 Cb -0.11 -3.07 -0.18 0.00 0.04 0.00 0.00 34.50 31.19 3hx9 s PRO 82 CO 0.27 -0.72 1.00 -0.39 0.04 0.00 0.00 177.00 177.20 3hx9 h VAL 83 N 3.73 1.14 -4.09 -0.36 -1.51 -1.97 -3.47 116.25 109.72 3hx9 h VAL 83 Ca -0.44 -2.84 -0.55 0.00 -1.23 0.00 0.00 66.70 61.64 3hx9 h VAL 83 Cb 1.20 2.53 0.15 0.00 -2.13 0.00 0.00 31.29 33.05 3hx9 h VAL 83 CO 0.92 0.65 0.55 0.00 -1.23 0.00 0.00 177.57 178.46 3hx9 s ALA 84 N -2.72 2.55 -0.28 5.19 0.00 -1.26 -4.41 121.76 120.82 3hx9 s ALA 84 Ca -0.01 1.25 0.12 0.00 0.00 0.00 0.00 51.96 53.31 3hx9 s ALA 84 Cb 0.09 -3.55 0.29 0.00 0.00 0.00 0.00 23.12 19.94 3hx9 s ALA 84 CO 0.81 -1.49 1.21 0.25 0.00 0.00 0.00 175.76 176.54 3hx9 n THR 85 N -1.57 1.59 0.00 0.00 -2.24 0.05 -5.00 114.28 107.11 3hx9 n THR 85 Ca 0.14 -1.59 0.00 0.00 -2.27 0.00 0.00 64.05 60.33 3hx9 n THR 85 Cb 0.47 0.09 0.00 0.00 -2.10 0.00 0.00 70.33 68.79 3hx9 n THR 85 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3hx9 n GLY 86 N -0.54 2.36 3.43 3.38 0.00 -1.26 -4.93 105.19 107.63 3hx9 n GLY 86 Ca 0.13 -0.87 -0.15 0.00 0.00 0.00 0.00 46.02 45.12 3hx9 n GLY 86 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3hx9 s ALA 87 N -2.00 -1.46 -0.05 4.61 0.00 -1.26 -1.02 121.76 120.57 3hx9 s ALA 87 Ca 0.00 0.87 0.01 0.00 0.00 0.00 0.00 51.96 52.84 3hx9 s ALA 87 Cb 0.00 0.21 0.02 0.00 0.00 0.00 0.00 23.12 23.35 3hx9 s ALA 87 CO 0.00 -0.43 -0.06 -1.12 0.00 0.00 0.00 175.76 174.15 3hx9 s SER 88 N -1.60 1.17 -0.22 0.00 0.01 -0.22 -4.96 113.70 107.88 3hx9 s SER 88 Ca -0.08 -0.16 -0.21 0.00 1.31 0.00 0.00 55.95 56.81 3hx9 s SER 88 Cb -0.01 -0.52 -0.02 0.00 0.21 0.00 0.00 66.02 65.67 3hx9 s SER 88 CO 0.03 -0.05 0.64 -0.22 0.41 0.00 0.00 173.24 174.06 3hx9 s LEU 89 N 0.97 4.11 -0.18 2.44 2.96 -1.26 -0.52 118.68 127.19 3hx9 s LEU 89 Ca -0.10 0.80 -0.03 0.00 -0.22 0.00 0.00 54.13 54.58 3hx9 s LEU 89 Cb -0.14 -2.90 -0.02 0.00 0.50 0.00 0.00 46.19 43.63 3hx9 s LEU 89 CO 0.00 -0.33 -0.05 -0.76 -1.32 0.00 0.00 176.35 173.90 3hx9 s LEU 90 N 2.19 3.03 -0.05 -0.68 1.43 0.89 -4.95 118.68 120.54 3hx9 s LEU 90 Ca 0.28 -0.27 0.06 0.00 -1.03 0.00 0.00 54.13 53.17 3hx9 s LEU 90 Cb -0.16 -1.74 -0.01 0.00 0.03 0.00 0.00 46.19 44.31 3hx9 s LEU 90 CO 0.09 0.08 -0.23 -1.61 0.23 0.00 0.00 176.35 174.92 3hx9 s GLU 91 N 0.87 2.31 0.11 1.70 2.02 -1.26 -0.20 118.70 124.25 3hx9 s GLU 91 Ca -0.01 -0.84 -0.02 0.00 0.02 0.00 0.00 54.97 54.12 3hx9 s GLU 91 Cb -0.15 -1.99 -0.03 0.00 0.10 0.00 0.00 34.13 32.05 3hx9 s GLU 91 CO 0.01 0.37 0.06 -0.06 0.02 0.00 0.00 175.26 175.66 3hx9 s PHE 92 N -0.17 0.67 -0.06 1.61 0.08 0.06 -5.02 117.98 115.16 3hx9 s PHE 92 Ca -0.02 -1.10 0.03 0.00 0.12 0.00 0.00 56.93 55.96 3hx9 s PHE 92 Cb -0.13 -0.39 -0.03 0.00 -0.57 0.00 0.00 43.02 41.91 3hx9 s PHE 92 CO 0.03 -0.50 -0.12 -1.21 -0.10 0.00 0.00 175.22 173.32 3hx9 s GLU 93 N -3.99 2.59 -0.19 0.44 2.02 -1.26 -1.67 118.70 116.63 3hx9 s GLU 93 Ca 0.17 -0.64 -0.27 0.00 0.02 0.00 0.00 54.97 54.25 3hx9 s GLU 93 Cb 0.07 -2.45 -0.01 0.00 0.10 0.00 0.00 34.13 31.84 3hx9 s GLU 93 CO -0.03 0.64 0.91 0.08 0.02 0.00 0.00 175.26 176.88 3hx9 s VAL 94 N -0.75 4.80 -0.12 2.63 1.01 -0.59 -4.90 120.40 122.48 3hx9 s VAL 94 Ca 0.12 1.78 -0.14 0.00 0.00 0.00 0.00 61.98 63.74 3hx9 s VAL 94 Cb -0.11 -4.20 -0.26 0.00 0.00 0.00 0.00 36.38 31.81 3hx9 s VAL 94 CO 0.01 -0.06 0.45 0.58 0.00 0.00 0.00 175.10 176.08 3hx9 h VAL 95 N 5.31 0.88 -3.07 2.92 2.07 -1.99 -3.42 116.25 118.94 3hx9 h VAL 95 Ca -0.25 -2.35 -0.10 0.00 0.82 0.00 0.00 66.70 64.82 3hx9 h VAL 95 Cb 1.10 2.57 -0.18 0.00 -1.52 0.00 0.00 31.29 33.27 3hx9 h VAL 95 CO 0.89 0.71 -0.21 -1.48 0.02 0.00 0.00 177.57 177.50 3hx9 s LEU 96 N -7.43 0.71 -0.26 2.57 0.05 -1.26 -5.14 118.68 107.92 3hx9 s LEU 96 Ca -0.22 0.01 -0.01 0.00 0.05 0.00 0.00 54.13 53.96 3hx9 s LEU 96 Cb 0.05 1.44 0.14 0.00 -2.05 0.00 0.00 46.19 45.77 3hx9 s LEU 96 CO 0.75 -0.55 0.34 -0.62 -0.55 0.00 0.00 176.35 175.71 3hx9 s ASP 97 N -1.69 0.92 0.20 1.48 -1.08 -1.26 -5.17 116.67 110.06 3hx9 s ASP 97 Ca -0.09 -0.32 0.07 0.00 -0.52 0.00 0.00 52.55 51.69 3hx9 s ASP 97 Cb -0.03 0.81 -0.04 0.00 -1.46 0.00 0.00 42.92 42.20 3hx9 s ASP 97 CO 0.01 -0.35 0.10 0.68 0.52 0.00 0.00 175.17 176.13 3hx9 s VAL 98 N 2.45 4.16 -2.51 1.11 -7.23 -1.26 -5.28 120.40 111.84 3hx9 s VAL 98 Ca 0.10 -1.33 0.28 0.00 -1.81 0.00 0.00 61.98 59.22 3hx9 s VAL 98 Cb -0.14 -3.15 0.54 0.00 0.56 0.00 0.00 36.38 34.19 3hx9 s VAL 98 CO -0.25 -0.19 1.73 0.61 -0.31 0.00 0.00 175.10 176.70