#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3if4 n LYS 2 N 0.00 0.00 -3.17 1.61 0.00 -1.26 -5.30 118.16 110.04 3if4 n LYS 2 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 58.31 57.96 3if4 n LYS 2 Cb 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 35.03 34.97 3if4 n LYS 2 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.40 176.26 3if4 s GLN 3 N -0.01 4.11 -0.21 1.64 0.74 -1.26 -5.07 119.66 119.61 3if4 s GLN 3 Ca 0.00 0.72 -0.17 0.00 0.05 0.00 0.00 55.36 55.96 3if4 s GLN 3 Cb 0.00 -2.75 0.06 0.00 1.10 0.00 0.00 33.01 31.42 3if4 s GLN 3 CO 0.00 0.34 0.56 -2.00 -0.55 0.00 0.00 175.29 173.63 3if4 s GLU 4 N -2.30 0.62 0.32 1.67 2.12 -1.26 -5.15 118.70 114.72 3if4 s GLU 4 Ca 0.46 0.85 -0.26 0.00 0.36 0.00 0.00 54.97 56.38 3if4 s GLU 4 Cb -0.14 0.24 -0.10 0.00 0.26 0.00 0.00 34.13 34.39 3if4 s GLU 4 CO 0.20 -0.10 0.93 -0.06 -0.54 0.00 0.00 175.26 175.68 3if4 s PHE 5 N 0.67 3.69 -0.05 5.30 0.08 -1.26 -4.87 117.98 121.53 3if4 s PHE 5 Ca -0.03 1.75 -0.27 0.00 0.12 0.00 0.00 56.93 58.50 3if4 s PHE 5 Cb -0.05 -2.90 -0.03 0.00 -0.57 0.00 0.00 43.02 39.47 3if4 s PHE 5 CO -0.04 0.22 0.88 0.08 -0.10 0.00 0.00 175.22 176.26 3if4 s VAL 6 N -1.62 4.91 0.11 -0.44 1.01 -1.26 0.11 120.40 123.22 3if4 s VAL 6 Ca 0.50 1.83 -0.00 0.00 0.00 0.00 0.00 61.98 64.30 3if4 s VAL 6 Cb -0.18 -4.22 -0.22 0.00 0.00 0.00 0.00 36.38 31.76 3if4 s VAL 6 CO 0.23 0.15 1.25 0.00 0.00 0.00 0.00 175.10 176.73 3if4 h ALA 7 N 6.89 0.28 -2.03 5.51 0.00 -1.05 -3.45 119.26 125.42 3if4 h ALA 7 Ca -0.38 -0.83 -0.05 0.00 0.00 0.00 0.00 54.91 53.65 3if4 h ALA 7 Cb 1.19 -0.05 -0.20 0.00 0.00 0.00 0.00 17.79 18.73 3if4 h ALA 7 CO 0.77 0.99 0.13 0.00 0.00 0.00 0.00 179.25 181.15 3if4 s ALA 8 N -2.87 -1.74 -0.09 0.00 0.00 -1.13 -4.99 121.76 110.93 3if4 s ALA 8 Ca -0.03 1.77 0.03 0.00 0.00 0.00 0.00 51.96 53.73 3if4 s ALA 8 Cb 0.09 -0.79 -0.01 0.00 0.00 0.00 0.00 23.12 22.41 3if4 s ALA 8 CO 0.86 -0.34 -0.20 0.42 0.00 0.00 0.00 175.76 176.49 3if4 s ILE 9 N -0.12 2.44 -0.05 0.00 -1.09 -1.26 -0.72 121.20 120.39 3if4 s ILE 9 Ca -0.04 -0.90 -0.06 0.00 -2.23 0.00 0.00 60.65 57.42 3if4 s ILE 9 Cb -0.03 -1.95 0.01 0.00 -1.58 0.00 0.00 42.46 38.91 3if4 s ILE 9 CO 0.04 0.55 0.16 -0.70 -1.23 0.00 0.00 174.94 173.76 3if4 s GLU 10 N 0.13 0.27 -0.26 2.79 2.12 -0.41 -4.99 118.70 118.35 3if4 s GLU 10 Ca -0.10 0.07 -0.07 0.00 0.36 0.00 0.00 54.97 55.23 3if4 s GLU 10 Cb -0.16 0.12 -0.02 0.00 0.26 0.00 0.00 34.13 34.34 3if4 s GLU 10 CO 0.06 -0.05 0.06 0.42 -0.54 0.00 0.00 175.26 175.21 3if4 s ILE 11 N -0.29 4.08 0.79 -3.70 1.01 -1.26 0.50 121.20 122.33 3if4 s ILE 11 Ca -0.04 -0.36 -0.13 0.00 0.00 0.00 0.00 60.65 60.12 3if4 s ILE 11 Cb -0.03 -2.95 0.19 0.00 0.01 0.00 0.00 42.46 39.68 3if4 s ILE 11 CO 0.01 0.28 0.97 -0.90 0.00 0.00 0.00 174.94 175.30 3if4 n ASP 12 N 4.89 -0.38 0.28 3.58 5.68 -0.24 -4.88 116.55 125.47 3if4 n ASP 12 Ca -0.16 -1.28 0.16 0.00 -0.50 0.00 0.00 54.79 53.02 3if4 n ASP 12 Cb 0.50 -0.77 0.71 0.00 -1.14 0.00 0.00 41.12 40.42 3if4 n ASP 12 CO 0.00 0.00 0.00 1.23 -1.33 0.00 0.00 177.20 177.10 3if4 h GLY 13 N -1.53 0.00 -1.12 6.12 0.00 -1.99 -2.12 103.07 102.43 3if4 h GLY 13 Ca -0.32 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.01 3if4 h GLY 13 CO 0.22 0.00 -0.05 -1.30 0.00 0.00 0.00 176.54 175.42 3if4 n THR 14 N -3.17 0.00 -0.24 4.70 -2.24 -1.26 -4.94 114.28 107.12 3if4 n THR 14 Ca -0.00 -0.36 0.00 0.00 -2.27 0.00 0.00 64.05 61.42 3if4 n THR 14 Cb 0.30 0.99 0.00 0.00 -2.10 0.00 0.00 70.33 69.52 3if4 n THR 14 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3if4 n GLY 15 N 1.28 0.72 3.76 3.38 0.00 -0.80 -4.45 105.19 109.09 3if4 n GLY 15 Ca 0.16 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.78 3if4 n GLY 15 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3if4 s ARG 16 N -0.76 4.58 -0.14 1.61 0.52 -1.26 -4.43 118.95 119.07 3if4 s ARG 16 Ca 0.00 1.73 -0.17 0.00 -0.52 0.00 0.00 55.73 56.78 3if4 s ARG 16 Cb 0.00 -3.09 -0.04 0.00 0.52 0.00 0.00 34.95 32.34 3if4 s ARG 16 CO 0.00 0.18 0.41 -1.50 0.02 0.00 0.00 175.30 174.41 3if4 s ILE 17 N -1.25 5.23 -0.12 1.52 2.07 -1.26 -1.08 121.20 126.31 3if4 s ILE 17 Ca 0.46 0.80 -0.01 0.00 -1.41 0.00 0.00 60.65 60.49 3if4 s ILE 17 Cb -0.30 -3.75 -0.02 0.00 0.13 0.00 0.00 42.46 38.52 3if4 s ILE 17 CO 0.38 0.34 -0.09 -1.00 -1.91 0.00 0.00 174.94 172.66 3if4 s HIS 18 N 0.66 2.91 -0.22 3.50 3.76 0.18 -1.61 115.29 124.47 3if4 s HIS 18 Ca 0.22 -0.36 -0.02 0.00 -0.15 0.00 0.00 55.06 54.75 3if4 s HIS 18 Cb -0.14 -1.85 0.01 0.00 1.11 0.00 0.00 32.58 31.71 3if4 s HIS 18 CO 0.08 -0.02 -0.08 0.08 -0.85 0.00 0.00 174.74 173.94 3if4 s VAL 19 N 0.08 2.87 -0.32 -0.90 1.01 0.77 -1.29 120.40 122.62 3if4 s VAL 19 Ca -0.03 -0.83 -0.15 0.00 0.00 0.00 0.00 61.98 60.98 3if4 s VAL 19 Cb -0.14 -2.36 -0.02 0.00 0.00 0.00 0.00 36.38 33.86 3if4 s VAL 19 CO 0.04 0.34 0.35 -0.89 0.00 0.00 0.00 175.10 174.94 3if4 s THR 20 N 1.37 5.18 0.55 3.92 2.01 0.10 -0.84 115.64 127.93 3if4 s THR 20 Ca 0.03 0.16 -0.20 0.00 0.31 0.00 0.00 61.69 61.99 3if4 s THR 20 Cb -0.15 -3.77 -0.05 0.00 0.01 0.00 0.00 72.50 68.54 3if4 s THR 20 CO -0.06 -0.01 1.19 -2.84 -0.69 0.00 0.00 174.62 172.21 3if4 s PRO 21 N 2.00 3.25 0.17 4.92 0.02 -1.26 -0.61 135.00 143.49 3if4 s PRO 21 Ca 0.12 1.80 -0.16 0.00 0.02 0.00 0.00 61.00 62.78 3if4 s PRO 21 Cb -0.16 -2.07 0.13 0.00 0.02 0.00 0.00 34.50 32.41 3if4 s PRO 21 CO 0.11 -0.98 1.68 0.78 -0.33 0.00 0.00 177.00 178.26 3if4 h GLY 22 N 1.26 0.39 0.00 0.52 0.00 -0.64 -3.39 103.07 101.21 3if4 h GLY 22 Ca -0.50 0.10 0.00 0.00 0.00 0.00 0.00 47.33 46.92 3if4 h GLY 22 CO 0.57 -0.14 -0.11 -1.84 0.00 0.00 0.00 176.54 175.02 3if4 n GLU 23 N -5.26 0.28 -2.08 4.80 0.28 -1.26 -4.89 120.64 112.50 3if4 n GLU 23 Ca 0.03 0.00 -0.34 0.00 -0.16 0.00 0.00 57.16 56.70 3if4 n GLU 23 Cb 0.24 -0.56 0.01 0.00 1.43 0.00 0.00 31.44 32.56 3if4 n GLU 23 CO 0.00 0.00 0.00 -1.12 -0.16 0.00 0.00 177.13 175.85 3if4 s SER 24 N -1.95 5.62 0.06 -1.84 0.01 -1.26 -5.06 113.70 109.28 3if4 s SER 24 Ca 0.00 2.00 0.08 0.00 1.31 0.00 0.00 55.95 59.33 3if4 s SER 24 Cb 0.00 -2.56 -0.03 0.00 0.21 0.00 0.00 66.02 63.64 3if4 s SER 24 CO 0.00 -1.28 -0.18 0.00 0.41 0.00 0.00 173.24 172.19 3if4 s GLN 25 N -3.73 1.99 -0.49 12.44 -2.07 -1.26 -4.63 119.66 121.92 3if4 s GLN 25 Ca 0.68 -1.03 0.08 0.00 -1.82 0.00 0.00 55.36 53.27 3if4 s GLN 25 Cb -0.20 -2.16 0.32 0.00 -1.09 0.00 0.00 33.01 29.87 3if4 s GLN 25 CO 0.33 0.52 0.78 1.19 -1.32 0.00 0.00 175.29 176.79 3if4 n PHE 26 N 1.38 1.97 0.23 9.60 3.01 -1.26 -4.93 117.46 127.46 3if4 n PHE 26 Ca -0.16 -3.89 0.18 0.00 1.01 0.00 0.00 57.45 54.58 3if4 n PHE 26 Cb 0.52 -0.45 0.87 0.00 -0.01 0.00 0.00 39.48 40.41 3if4 n PHE 26 CO 0.00 0.00 0.00 -1.35 1.01 0.00 0.00 176.76 176.42 3if4 h PRO 27 N 3.33 0.00 -0.20 -1.08 0.11 -1.98 -2.23 132.00 129.96 3if4 h PRO 27 Ca 0.12 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 66.19 3if4 h PRO 27 Cb 0.75 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 31.83 3if4 h PRO 27 CO 0.66 0.00 -0.04 0.66 -0.21 0.00 0.00 178.00 179.06 3if4 n TYR 28 N -3.60 0.69 0.32 0.65 4.01 -1.26 -4.68 117.16 113.28 3if4 n TYR 28 Ca 0.01 -1.10 0.20 0.00 -0.16 0.00 0.00 57.90 56.84 3if4 n TYR 28 Cb 0.32 -0.31 1.04 0.00 -0.31 0.00 0.00 39.34 40.08 3if4 n TYR 28 CO 0.00 0.00 0.00 0.97 -0.46 0.00 0.00 176.86 177.37 3if4 h ILE 29 N 1.12 0.11 -0.02 -0.72 6.09 -1.72 -1.59 117.51 120.78 3if4 h ILE 29 Ca 0.05 0.00 0.01 0.00 -1.37 0.00 0.00 64.86 63.55 3if4 h ILE 29 Cb 1.36 0.89 -0.00 0.00 0.47 0.00 0.00 36.82 39.54 3if4 h ILE 29 CO 0.19 0.00 0.02 0.10 -3.07 0.00 0.00 178.15 175.39 3if4 h TYR 30 N 0.00 0.00 0.00 2.19 -0.00 -1.84 -2.50 116.97 114.83 3if4 h TYR 30 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58.73 58.74 3if4 h TYR 30 Cb 0.25 0.00 0.00 0.00 0.00 0.00 0.00 36.73 36.98 3if4 h TYR 30 CO 0.00 0.00 0.00 2.89 -0.00 0.00 0.00 178.16 181.05 3if4 n ARG 31 N -4.31 0.11 0.06 0.10 1.85 -0.60 -1.57 116.66 112.30 3if4 n ARG 31 Ca -0.02 0.41 0.12 0.00 -1.00 0.00 0.00 57.85 57.36 3if4 n ARG 31 Cb 0.11 -1.73 0.48 0.00 -1.05 0.00 0.00 32.46 30.26 3if4 n ARG 31 CO 0.00 0.00 0.00 0.39 -0.01 0.00 0.00 177.63 178.01 3if4 n GLU 32 N -1.94 0.14 -2.83 2.89 -0.58 -0.94 -5.16 120.64 112.21 3if4 n GLU 32 Ca 0.02 0.18 -0.01 0.00 -0.42 0.00 0.00 57.16 56.93 3if4 n GLU 32 Cb 0.16 -1.68 -0.01 0.00 -0.57 0.00 0.00 31.44 29.34 3if4 n GLU 32 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3if4 n ALA 33 N -1.66 -2.98 -2.16 0.62 0.00 -0.61 -5.08 120.51 108.65 3if4 n ALA 33 Ca 0.05 0.75 0.04 0.00 0.00 0.00 0.00 53.44 54.29 3if4 n ALA 33 Cb 0.34 -1.64 0.06 0.00 0.00 0.00 0.00 19.45 18.21 3if4 n ALA 33 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3if4 n GLU 35 N 1.22 0.41 -3.89 0.00 1.02 -1.26 -5.19 120.64 112.95 3if4 n GLU 35 Ca -0.09 -2.16 -0.36 0.00 -0.02 0.00 0.00 57.16 54.54 3if4 n GLU 35 Cb 0.25 -0.50 -0.08 0.00 -0.02 0.00 0.00 31.44 31.09 3if4 n GLU 35 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 3if4 s VAL 36 N -0.84 5.24 0.33 2.62 1.01 -1.26 -4.21 120.40 123.29 3if4 s VAL 36 Ca 0.30 0.12 0.09 0.00 0.00 0.00 0.00 61.98 62.49 3if4 s VAL 36 Cb 0.32 -3.33 -0.06 0.00 0.00 0.00 0.00 36.38 33.31 3if4 s VAL 36 CO -0.11 0.52 -0.03 -0.44 0.00 0.00 0.00 175.10 175.04 3if4 s SER 37 N -0.23 4.06 -0.16 3.32 0.01 -0.56 -3.88 113.70 116.26 3if4 s SER 37 Ca 0.10 -1.02 0.00 0.00 1.31 0.00 0.00 55.95 56.35 3if4 s SER 37 Cb -0.12 -0.49 -0.00 0.00 0.21 0.00 0.00 66.02 65.62 3if4 s SER 37 CO 0.01 -0.19 -0.15 0.86 0.41 0.00 0.00 173.24 174.18 3if4 s TRP 38 N -2.52 2.79 -0.34 2.43 -0.11 -1.26 -0.40 118.94 119.52 3if4 s TRP 38 Ca 0.34 -1.04 -0.08 0.00 1.22 0.00 0.00 56.10 56.54 3if4 s TRP 38 Cb -0.00 -1.90 0.03 0.00 -1.50 0.00 0.00 33.47 30.10 3if4 s TRP 38 CO 0.18 -0.48 0.13 1.21 -4.62 0.00 0.00 176.95 173.38 3if4 s ASN 39 N 0.84 5.42 0.08 5.86 3.84 -0.03 -4.99 114.94 125.96 3if4 s ASN 39 Ca -0.05 -1.01 -0.19 0.00 0.21 0.00 0.00 52.86 51.82 3if4 s ASN 39 Cb -0.15 -1.92 -0.09 0.00 -0.55 0.00 0.00 41.25 38.53 3if4 s ASN 39 CO -0.00 -0.32 1.50 -0.08 -2.79 0.00 0.00 177.10 175.41 3if4 h GLU 40 N 8.29 0.41 -0.23 0.43 4.57 -1.96 -0.33 114.58 125.76 3if4 h GLU 40 Ca -0.25 -0.14 0.07 0.00 -1.18 0.00 0.00 59.36 57.86 3if4 h GLU 40 Cb 1.10 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 29.64 3if4 h GLU 40 CO 0.62 0.61 0.28 0.66 -1.18 0.00 0.00 179.01 180.00 3if4 h SER 41 N 0.17 0.00 -0.03 1.04 4.64 -1.98 0.03 113.55 117.42 3if4 h SER 41 Ca 0.06 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.38 3if4 h SER 41 Cb 0.43 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.52 3if4 h SER 41 CO 0.01 0.00 0.00 0.35 -0.87 0.00 0.00 176.83 176.32 3if4 n THR 42 N -3.68 1.26 -4.01 2.95 -2.24 -1.10 -5.01 114.28 102.45 3if4 n THR 42 Ca 0.03 -1.34 -0.31 0.00 -2.27 0.00 0.00 64.05 60.16 3if4 n THR 42 Cb 0.42 0.30 -0.04 0.00 -2.10 0.00 0.00 70.33 68.90 3if4 n THR 42 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 3if4 n ARG 43 N -0.66 -0.68 -4.43 -0.78 1.74 -0.01 -4.92 116.66 106.92 3if4 n ARG 43 Ca 0.05 0.01 -0.20 0.00 -0.77 0.00 0.00 57.85 56.95 3if4 n ARG 43 Cb 0.38 -2.42 -0.14 0.00 -1.02 0.00 0.00 32.46 29.26 3if4 n ARG 43 CO 0.00 0.00 0.00 -1.54 -1.52 0.00 0.00 177.63 174.57 3if4 s SER 44 N -3.98 1.36 0.26 0.55 1.04 -0.81 -4.21 113.70 107.91 3if4 s SER 44 Ca 0.18 -0.27 -0.30 0.00 0.48 0.00 0.00 55.95 56.04 3if4 s SER 44 Cb -0.10 -0.13 -0.09 0.00 0.10 0.00 0.00 66.02 65.80 3if4 s SER 44 CO 0.81 0.10 1.00 -0.76 0.98 0.00 0.00 173.24 175.36 3if4 s LEU 45 N -0.51 4.60 0.08 2.42 1.43 -0.02 -0.85 118.68 125.83 3if4 s LEU 45 Ca 0.03 2.06 -0.08 0.00 -1.03 0.00 0.00 54.13 55.11 3if4 s LEU 45 Cb -0.05 -3.63 -0.00 0.00 0.03 0.00 0.00 46.19 42.53 3if4 s LEU 45 CO -0.00 0.04 0.18 -1.38 0.23 0.00 0.00 176.35 175.42 3if4 s HIS 46 N -1.19 0.16 0.66 0.29 -3.43 0.47 -0.16 115.29 112.08 3if4 s HIS 46 Ca 0.43 -0.56 -0.08 0.00 -0.80 0.00 0.00 55.06 54.05 3if4 s HIS 46 Cb -0.28 -0.07 0.02 0.00 -1.43 0.00 0.00 32.58 30.82 3if4 s HIS 46 CO 0.35 -0.51 1.00 -1.54 -2.00 0.00 0.00 174.74 172.04 3if4 s SER 47 N -2.72 5.36 1.04 7.38 1.04 -0.63 -1.50 113.70 123.67 3if4 s SER 47 Ca 0.03 0.82 -0.12 0.00 0.48 0.00 0.00 55.95 57.16 3if4 s SER 47 Cb 0.04 -1.67 0.21 0.00 0.10 0.00 0.00 66.02 64.70 3if4 s SER 47 CO -0.10 -1.29 1.07 -2.84 0.98 0.00 0.00 173.24 171.06 3if4 s PRO 48 N -5.19 0.11 0.31 4.02 0.02 -1.26 -4.57 135.00 128.43 3if4 s PRO 48 Ca 0.57 0.76 -0.30 0.00 0.02 0.00 0.00 61.00 62.05 3if4 s PRO 48 Cb -0.11 -1.68 -0.12 0.00 0.02 0.00 0.00 34.50 32.61 3if4 s PRO 48 CO 0.48 -3.01 1.50 0.28 -0.33 0.00 0.00 177.00 175.91 3if4 n VAL 49 N -4.41 1.35 -1.64 3.83 0.31 -1.26 -4.53 118.33 111.99 3if4 n VAL 49 Ca 0.05 -0.34 -0.45 0.00 -0.01 0.00 0.00 64.34 63.59 3if4 n VAL 49 Cb 0.55 -1.82 -0.02 0.00 -0.91 0.00 0.00 33.84 31.63 3if4 n VAL 49 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 3if4 n PRO 50 N 1.54 1.70 -3.67 5.55 -0.02 -1.26 -4.97 135.00 133.87 3if4 n PRO 50 Ca 0.07 0.60 -0.10 0.00 -2.02 0.00 0.00 63.50 62.05 3if4 n PRO 50 Cb 0.36 -2.15 -0.11 0.00 -0.02 0.00 0.00 33.50 31.58 3if4 n PRO 50 CO 0.00 0.00 0.00 0.50 1.98 0.00 0.00 175.50 177.98 3if4 s ARG 51 N -0.83 0.29 -0.44 -0.52 3.52 -1.26 -5.10 118.95 114.60 3if4 s ARG 51 Ca 0.66 0.90 -0.03 0.00 -0.13 0.00 0.00 55.73 57.12 3if4 s ARG 51 Cb -0.70 0.16 0.12 0.00 -1.56 0.00 0.00 34.95 32.97 3if4 s ARG 51 CO 0.54 -0.24 0.25 -1.83 -0.81 0.00 0.00 175.30 173.21 3if4 s GLU 52 N 2.27 2.11 -0.17 5.12 -1.05 -1.26 -5.09 118.70 120.63 3if4 s GLU 52 Ca -0.03 -1.92 -0.23 0.00 -0.15 0.00 0.00 54.97 52.64 3if4 s GLU 52 Cb -0.11 -3.63 -0.02 0.00 -0.44 0.00 0.00 34.13 29.93 3if4 s GLU 52 CO -0.12 -1.10 0.70 -1.58 0.95 0.00 0.00 175.26 174.12 3if4 s TRP 53 N 0.97 3.42 0.80 4.83 0.52 -1.26 -5.05 118.94 123.17 3if4 s TRP 53 Ca 0.09 1.08 -0.12 0.00 0.02 0.00 0.00 56.10 57.18 3if4 s TRP 53 Cb -0.23 -2.87 0.07 0.00 -1.15 0.00 0.00 33.47 29.30 3if4 s TRP 53 CO -0.04 -0.15 1.11 -1.54 0.02 0.00 0.00 176.95 176.35 3if4 s SER 54 N 1.12 4.47 0.32 2.95 1.04 -1.26 -4.89 113.70 117.45 3if4 s SER 54 Ca 0.33 1.18 0.01 0.00 0.48 0.00 0.00 55.95 57.94 3if4 s SER 54 Cb -0.16 -1.88 0.54 0.00 0.10 0.00 0.00 66.02 64.62 3if4 s SER 54 CO 0.12 -1.97 1.95 1.88 0.98 0.00 0.00 173.24 176.20 3if4 h TYR 55 N -1.09 0.85 -0.45 5.02 0.05 -1.99 -1.76 116.97 117.61 3if4 h TYR 55 Ca -0.47 -0.01 0.07 0.00 0.05 0.00 0.00 58.73 58.37 3if4 h TYR 55 Cb 1.28 -0.28 -0.06 0.00 1.01 0.00 0.00 36.73 38.69 3if4 h TYR 55 CO 0.43 0.59 0.12 0.00 -1.05 0.00 0.00 178.16 178.25 3if4 h ALA 56 N 1.51 0.51 -0.24 3.88 0.00 -1.92 0.14 119.26 123.14 3if4 h ALA 56 Ca 0.23 0.07 -0.12 0.00 0.00 0.00 0.00 54.91 55.09 3if4 h ALA 56 Cb 0.01 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 3if4 h ALA 56 CO -0.04 -0.27 -0.34 1.96 0.00 0.00 0.00 179.25 180.55 3if4 h GLN 57 N 0.27 0.53 -0.43 0.00 4.20 -1.82 -2.19 115.11 115.68 3if4 h GLN 57 Ca 0.22 -0.24 -0.13 0.00 0.06 0.00 0.00 58.65 58.56 3if4 h GLN 57 Cb 0.24 -0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.00 3if4 h GLN 57 CO -0.25 0.80 -0.23 -1.49 -0.67 0.00 0.00 178.83 176.99 3if4 h TRP 58 N 0.45 1.00 -0.30 2.96 4.06 -0.83 -0.99 115.95 122.29 3if4 h TRP 58 Ca 0.05 -0.24 0.03 0.00 2.06 0.00 0.00 58.89 60.79 3if4 h TRP 58 Cb 0.81 -0.24 -0.03 0.00 -1.00 0.00 0.00 29.16 28.70 3if4 h TRP 58 CO 0.03 1.02 0.11 1.25 -3.56 0.00 0.00 178.44 177.29 3if4 h LEU 59 N 0.76 0.13 -0.87 -4.49 6.46 -0.59 0.19 115.31 116.89 3if4 h LEU 59 Ca 0.10 0.03 -0.03 0.00 -0.12 0.00 0.00 57.88 57.86 3if4 h LEU 59 Cb 0.78 0.01 -0.04 0.00 -0.73 0.00 0.00 40.66 40.68 3if4 h LEU 59 CO 0.06 0.11 0.44 1.56 -0.62 0.00 0.00 178.44 179.99 3if4 h GLN 60 N 0.25 1.24 -0.36 1.25 4.20 -1.26 0.12 115.11 120.54 3if4 h GLN 60 Ca 0.13 -0.17 -0.00 0.00 0.06 0.00 0.00 58.65 58.67 3if4 h GLN 60 Cb 0.10 -0.23 -0.02 0.00 0.30 0.00 0.00 27.48 27.63 3if4 h GLN 60 CO -0.13 0.93 0.22 0.37 -0.67 0.00 0.00 178.83 179.55 3if4 h GLN 61 N 1.23 0.49 -0.55 1.46 5.75 -0.67 0.24 115.11 123.05 3if4 h GLN 61 Ca 0.30 -0.04 -0.00 0.00 -0.15 0.00 0.00 58.65 58.76 3if4 h GLN 61 Cb 0.09 -0.10 -0.03 0.00 1.07 0.00 0.00 27.48 28.51 3if4 h GLN 61 CO -0.04 0.37 0.34 0.82 -2.65 0.00 0.00 178.83 177.67 3if4 h ILE 62 N 0.47 1.16 -0.40 2.39 2.04 -0.23 -1.02 117.51 121.92 3if4 h ILE 62 Ca 0.13 -0.33 0.01 0.00 1.00 0.00 0.00 64.86 65.66 3if4 h ILE 62 Cb 0.01 0.39 -0.02 0.00 -0.74 0.00 0.00 36.82 36.45 3if4 h ILE 62 CO -0.02 0.16 0.26 -0.26 0.00 0.00 0.00 178.15 178.28 3if4 h PHE 63 N 0.74 0.49 -0.61 1.37 -1.00 -0.62 -2.20 116.94 115.12 3if4 h PHE 63 Ca 0.20 0.01 -0.00 0.00 2.81 0.00 0.00 57.97 60.99 3if4 h PHE 63 Cb -0.04 -0.17 -0.03 0.00 3.61 0.00 0.00 35.95 39.32 3if4 h PHE 63 CO -0.03 0.31 0.37 0.00 -1.61 0.00 0.00 178.31 177.35 3if4 h ALA 64 N 1.15 1.50 -0.26 2.45 0.00 -0.14 -0.30 119.26 123.65 3if4 h ALA 64 Ca 0.15 -0.07 -0.10 0.00 0.00 0.00 0.00 54.91 54.88 3if4 h ALA 64 Cb -0.06 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.48 3if4 h ALA 64 CO -0.04 0.44 -0.23 0.00 0.00 0.00 0.00 179.25 179.42 3if4 h ALA 65 N 1.57 0.38 -0.69 0.00 0.00 -0.86 -1.87 119.26 117.78 3if4 h ALA 65 Ca 0.22 -0.37 -0.03 0.00 0.00 0.00 0.00 54.91 54.73 3if4 h ALA 65 Cb -0.03 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.64 3if4 h ALA 65 CO -0.04 0.35 0.30 0.00 0.00 0.00 0.00 179.25 179.86 3if4 h ALA 66 N 0.70 1.23 -0.88 0.00 0.00 -0.98 -2.20 119.26 117.14 3if4 h ALA 66 Ca 0.05 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 3if4 h ALA 66 Cb 0.78 -0.28 -0.04 0.00 0.00 0.00 0.00 17.79 18.25 3if4 h ALA 66 CO 0.06 0.57 0.46 1.03 0.00 0.00 0.00 179.25 181.37 3if4 h SER 67 N 0.99 1.12 -0.08 0.00 0.87 -0.70 -1.00 113.55 114.74 3if4 h SER 67 Ca 0.24 -0.11 0.02 0.00 -1.23 0.00 0.00 61.79 60.71 3if4 h SER 67 Cb 0.14 -0.28 -0.00 0.00 -0.44 0.00 0.00 62.40 61.82 3if4 h SER 67 CO -0.03 0.91 0.08 -0.33 -0.53 0.00 0.00 176.83 176.94 3if4 h GLU 68 N 1.24 0.00 -0.50 2.24 4.39 -0.71 -0.65 114.58 120.59 3if4 h GLU 68 Ca 0.31 0.00 -0.09 0.00 0.34 0.00 0.00 59.36 59.92 3if4 h GLU 68 Cb 0.06 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 28.66 3if4 h GLU 68 CO -0.05 0.00 0.08 1.04 -1.16 0.00 0.00 179.01 178.93 3if4 n GLN 69 N -3.94 3.56 -0.42 2.33 6.02 -0.45 -4.95 117.38 119.52 3if4 n GLN 69 Ca -0.01 -3.04 0.00 0.00 -0.01 0.00 0.00 57.00 53.94 3if4 n GLN 69 Cb 0.19 -2.07 0.00 0.00 1.02 0.00 0.00 30.24 29.38 3if4 n GLN 69 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3if4 n GLY 70 N -0.19 0.79 3.01 1.08 0.00 -0.25 -5.05 105.19 104.58 3if4 n GLY 70 Ca 0.31 -0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.02 3if4 n GLY 70 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3if4 s VAL 71 N -2.00 1.63 -0.54 1.61 1.01 -0.77 -4.99 120.40 116.36 3if4 s VAL 71 Ca 0.00 -0.83 -0.20 0.00 0.00 0.00 0.00 61.98 60.96 3if4 s VAL 71 Cb 0.00 -1.61 0.07 0.00 0.00 0.00 0.00 36.38 34.83 3if4 s VAL 71 CO 0.00 0.33 0.69 -0.75 0.00 0.00 0.00 175.10 175.36 3if4 s LYS 72 N 1.43 3.13 0.15 2.72 2.20 -1.26 -2.40 119.74 125.70 3if4 s LYS 72 Ca 0.02 -0.91 -0.30 0.00 -0.36 0.00 0.00 55.97 54.42 3if4 s LYS 72 Cb -0.14 -4.13 -0.07 0.00 -1.51 0.00 0.00 37.83 31.97 3if4 s LYS 72 CO -0.10 -1.34 1.02 -0.51 -0.36 0.00 0.00 175.35 174.06 3if4 s LEU 73 N 2.84 4.51 0.04 5.43 1.43 -1.26 -5.05 118.68 126.61 3if4 s LEU 73 Ca 0.16 1.92 0.03 0.00 -1.03 0.00 0.00 54.13 55.22 3if4 s LEU 73 Cb -0.19 -3.60 -0.02 0.00 0.03 0.00 0.00 46.19 42.41 3if4 s LEU 73 CO 0.11 -0.11 -0.10 0.68 0.23 0.00 0.00 176.35 177.16 3if4 s VAL 74 N -0.18 0.73 0.32 -1.59 -7.23 -1.26 -5.06 120.40 106.13 3if4 s VAL 74 Ca 0.48 -0.97 -0.27 0.00 -1.81 0.00 0.00 61.98 59.40 3if4 s VAL 74 Cb -0.26 -0.73 -0.09 0.00 0.56 0.00 0.00 36.38 35.86 3if4 s VAL 74 CO 0.32 -0.20 0.99 -0.76 -0.31 0.00 0.00 175.10 175.14 3if4 s LEU 75 N -1.30 4.39 0.38 1.32 1.43 -1.26 -5.07 118.68 118.57 3if4 s LEU 75 Ca -0.04 1.98 0.08 0.00 -1.03 0.00 0.00 54.13 55.11 3if4 s LEU 75 Cb -0.08 -3.91 -0.06 0.00 0.03 0.00 0.00 46.19 42.16 3if4 s LEU 75 CO 0.01 -0.13 0.03 -0.83 0.23 0.00 0.00 176.35 175.66 3if4 s GLY 76 N -1.40 2.29 0.45 -3.19 0.00 -1.26 -5.00 107.32 99.21 3if4 s GLY 76 Ca 0.49 -2.12 0.31 0.00 0.00 0.00 0.00 44.72 43.40 3if4 s GLY 76 CO 0.29 -1.99 1.94 -0.56 0.00 0.00 0.00 173.10 172.79 3if4 h PRO 77 N 1.74 0.00 -0.01 2.90 0.13 -2.07 -2.55 132.00 132.14 3if4 h PRO 77 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 3if4 h PRO 77 Cb 1.25 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.38 3if4 h PRO 77 CO 0.72 0.00 -0.62 0.09 -0.23 0.00 0.00 178.00 177.96 3if4 n ASN 78 N -2.65 1.67 -4.64 1.44 3.02 -1.26 -4.97 115.26 107.86 3if4 n ASN 78 Ca -0.01 -1.34 -0.49 0.00 -0.03 0.00 0.00 54.58 52.71 3if4 n ASN 78 Cb 0.14 0.64 -0.05 0.00 -0.61 0.00 0.00 39.78 39.90 3if4 n ASN 78 CO 0.00 0.00 0.00 0.41 -2.62 0.00 0.00 177.26 175.05 3if4 n THR 79 N -0.48 0.06 -3.20 3.41 -1.04 -0.96 -4.95 114.28 107.12 3if4 n THR 79 Ca 0.07 -0.01 -0.39 0.00 -2.04 0.00 0.00 64.05 61.68 3if4 n THR 79 Cb 0.41 -1.24 -0.06 0.00 -1.82 0.00 0.00 70.33 67.63 3if4 n THR 79 CO 0.00 0.00 0.00 -0.60 -0.64 0.00 0.00 175.07 173.83 3if4 s ARG 80 N 1.12 4.30 -0.25 -2.82 3.52 -1.26 -4.96 118.95 118.61 3if4 s ARG 80 Ca 0.83 0.79 -0.05 0.00 -0.13 0.00 0.00 55.73 57.17 3if4 s ARG 80 Cb -0.82 -3.30 -0.00 0.00 -1.56 0.00 0.00 34.95 29.27 3if4 s ARG 80 CO 0.44 0.48 0.01 -1.58 -0.81 0.00 0.00 175.30 173.83 3if4 s TRP 81 N -0.58 3.05 -0.20 5.12 0.52 -1.26 -5.09 118.94 120.50 3if4 s TRP 81 Ca 0.31 -0.98 0.01 0.00 0.02 0.00 0.00 56.10 55.46 3if4 s TRP 81 Cb -0.19 -2.16 0.02 0.00 -1.15 0.00 0.00 33.47 29.99 3if4 s TRP 81 CO 0.19 -0.56 -0.17 0.08 0.02 0.00 0.00 176.95 176.51 3if4 s VAL 82 N 1.48 2.26 -1.27 4.03 1.01 -1.26 -4.70 120.40 121.93 3if4 s VAL 82 Ca 0.04 -0.98 -0.08 0.00 0.00 0.00 0.00 61.98 60.96 3if4 s VAL 82 Cb -0.16 -2.01 0.01 0.00 0.00 0.00 0.00 36.38 34.22 3if4 s VAL 82 CO -0.01 0.44 1.05 -3.20 0.00 0.00 0.00 175.10 173.38 3if4 n ASN 83 N 4.62 -6.05 -4.08 3.32 5.15 -1.26 -5.00 115.26 111.96 3if4 n ASN 83 Ca -0.20 -0.48 -0.32 0.00 -0.60 0.00 0.00 54.58 52.99 3if4 n ASN 83 Cb 0.49 -4.69 -0.15 0.00 -0.53 0.00 0.00 39.78 34.90 3if4 n ASN 83 CO 0.00 0.00 0.00 -0.69 1.40 0.00 0.00 177.26 177.97 3if4 s VAL 84 N -3.28 2.15 0.54 3.44 1.01 -1.26 -5.11 120.40 117.89 3if4 s VAL 84 Ca 0.52 -1.54 -0.21 0.00 0.00 0.00 0.00 61.98 60.75 3if4 s VAL 84 Cb -0.23 -2.22 -0.06 0.00 0.00 0.00 0.00 36.38 33.87 3if4 s VAL 84 CO 0.64 0.05 1.04 -2.65 0.00 0.00 0.00 175.10 174.18 3if4 n PRO 85 N 4.46 1.17 -0.17 2.72 -0.02 -1.26 -4.64 135.00 137.25 3if4 n PRO 85 Ca -0.15 0.44 -0.01 0.00 -2.02 0.00 0.00 63.50 61.75 3if4 n PRO 85 Cb 0.43 -2.20 0.07 0.00 -0.02 0.00 0.00 33.50 31.78 3if4 n PRO 85 CO 0.00 0.00 0.00 -0.91 1.98 0.00 0.00 175.50 176.57 3if4 h ASN 86 N 0.95 -0.13 -0.95 2.55 2.35 -1.99 0.65 115.58 119.01 3if4 h ASN 86 Ca -0.48 0.11 0.08 0.00 -0.55 0.00 0.00 56.30 55.47 3if4 h ASN 86 Cb 1.35 0.18 -0.07 0.00 0.05 0.00 0.00 38.32 39.83 3if4 h ASN 86 CO 0.53 -0.04 0.59 1.05 -1.65 0.00 0.00 177.43 177.92 3if4 h GLU 87 N 0.17 1.00 -0.19 0.81 9.09 -2.01 -2.54 114.58 120.91 3if4 h GLU 87 Ca 0.27 -0.06 -0.17 0.00 0.05 0.00 0.00 59.36 59.45 3if4 h GLU 87 Cb 0.39 -0.23 0.00 0.00 -1.65 0.00 0.00 28.75 27.27 3if4 h GLU 87 CO -0.40 0.66 -0.53 1.25 0.05 0.00 0.00 179.01 180.04 3if4 h LEU 88 N 1.03 0.79 -0.49 3.06 5.85 -1.48 -2.98 115.31 121.08 3if4 h LEU 88 Ca 0.43 -0.58 0.08 0.00 0.84 0.00 0.00 57.88 58.65 3if4 h LEU 88 Cb 0.28 -0.23 -0.06 0.00 0.37 0.00 0.00 40.66 41.01 3if4 h LEU 88 CO -0.21 1.24 0.13 -0.09 -0.34 0.00 0.00 178.44 179.17 3if4 h ARG 89 N 0.39 0.27 -0.22 1.25 2.43 -0.56 0.54 114.38 118.49 3if4 h ARG 89 Ca -0.01 -0.02 0.06 0.00 -0.81 0.00 0.00 59.98 59.20 3if4 h ARG 89 Cb 1.15 -0.06 -0.06 0.00 -0.42 0.00 0.00 29.97 30.58 3if4 h ARG 89 CO 0.11 0.18 -0.18 0.00 -1.51 0.00 0.00 179.97 178.58 3if4 h ALA 90 N 1.36 -0.03 -0.69 2.80 0.00 -1.49 0.45 119.26 121.65 3if4 h ALA 90 Ca 0.24 0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.23 3if4 h ALA 90 Cb 0.30 0.38 -0.03 0.00 0.00 0.00 0.00 17.79 18.44 3if4 h ALA 90 CO -0.29 -0.60 0.43 1.49 0.00 0.00 0.00 179.25 180.28 3if4 h GLU 91 N -0.18 0.94 -0.45 0.00 4.81 -0.91 -1.25 114.58 117.54 3if4 h GLU 91 Ca 0.13 -0.08 -0.09 0.00 -0.13 0.00 0.00 59.36 59.19 3if4 h GLU 91 Cb 0.37 -0.20 -0.01 0.00 0.63 0.00 0.00 28.75 29.54 3if4 h GLU 91 CO -0.33 0.66 -0.07 -0.07 -0.73 0.00 0.00 179.01 178.47 3if4 h LEU 92 N 0.94 0.84 -0.72 1.64 3.38 0.57 -0.95 115.31 121.01 3if4 h LEU 92 Ca 0.25 -0.34 0.01 0.00 0.09 0.00 0.00 57.88 57.89 3if4 h LEU 92 Cb -0.04 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 40.44 3if4 h LEU 92 CO -0.05 0.99 0.47 0.74 0.09 0.00 0.00 178.44 180.68 3if4 h THR 93 N 0.68 1.16 -0.62 0.22 2.02 0.16 0.92 112.91 117.45 3if4 h THR 93 Ca 0.12 -0.33 -0.02 0.00 0.77 0.00 0.00 66.41 66.95 3if4 h THR 93 Cb 0.60 0.12 -0.03 0.00 -1.74 0.00 0.00 68.15 67.10 3if4 h THR 93 CO 0.04 0.17 0.30 -0.74 0.37 0.00 0.00 175.52 175.66 3if4 h HIS 94 N 0.95 0.86 -0.41 3.16 -0.00 -1.05 -2.68 115.15 115.98 3if4 h HIS 94 Ca 0.27 -0.03 -0.04 0.00 -0.00 0.00 0.00 60.37 60.58 3if4 h HIS 94 Cb -0.07 -0.27 -0.02 0.00 -0.00 0.00 0.00 27.41 27.05 3if4 h HIS 94 CO -0.03 0.63 0.11 0.00 -0.00 0.00 0.00 177.93 178.64 3if4 h ALA 95 N 1.46 0.53 0.00 5.26 0.00 0.32 -1.02 119.26 125.81 3if4 h ALA 95 Ca 0.22 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 3if4 h ALA 95 Cb 0.08 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 3if4 h ALA 95 CO -0.03 0.20 -0.06 0.00 0.00 0.00 0.00 179.25 179.36 3if4 h ALA 96 N 0.96 1.44 0.05 0.00 0.00 -0.56 -3.09 119.26 118.06 3if4 h ALA 96 Ca 0.13 -0.05 -0.35 0.00 0.00 0.00 0.00 54.91 54.64 3if4 h ALA 96 Cb 0.29 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.03 3if4 h ALA 96 CO -0.00 0.07 -2.00 0.00 0.00 0.00 0.00 179.25 177.32 3if4 n ALA 97 N -2.31 1.02 0.00 0.00 0.00 -1.09 -4.95 120.51 113.17 3if4 n ALA 97 Ca -0.02 -0.75 0.00 0.00 0.00 0.00 0.00 53.44 52.67 3if4 n ALA 97 Cb 0.15 -0.42 0.00 0.00 0.00 0.00 0.00 19.45 19.18 3if4 n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50