#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3if4 n GLY 0 N 0.00 0.05 3.41 2.61 0.00 -1.26 -5.26 105.19 104.75 3if4 n GLY 0 Ca 0.00 -0.40 0.01 0.00 0.00 0.00 0.00 46.02 45.63 3if4 n GLY 0 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3if4 s LYS 2 N -0.99 0.26 0.26 1.61 2.20 -1.26 -5.24 119.74 116.58 3if4 s LYS 2 Ca 0.00 0.61 -0.27 0.00 -0.36 0.00 0.00 55.97 55.95 3if4 s LYS 2 Cb 0.00 0.33 -0.09 0.00 -1.51 0.00 0.00 37.83 36.56 3if4 s LYS 2 CO 0.00 -0.08 0.91 -1.14 -0.36 0.00 0.00 175.35 174.68 3if4 s GLN 3 N 2.21 4.69 -0.14 4.03 0.74 -1.26 -5.06 119.66 124.87 3if4 s GLN 3 Ca -0.03 1.35 -0.17 0.00 0.05 0.00 0.00 55.36 56.56 3if4 s GLN 3 Cb -0.05 -3.09 0.04 0.00 1.10 0.00 0.00 33.01 31.02 3if4 s GLN 3 CO -0.17 0.44 0.46 -2.00 -0.55 0.00 0.00 175.29 173.47 3if4 s GLU 4 N -1.53 0.61 0.28 1.67 2.12 -1.26 -5.15 118.70 115.44 3if4 s GLU 4 Ca 0.44 0.48 -0.29 0.00 0.36 0.00 0.00 54.97 55.96 3if4 s GLU 4 Cb -0.22 0.29 -0.09 0.00 0.26 0.00 0.00 34.13 34.36 3if4 s GLU 4 CO 0.28 -0.10 1.06 -0.06 -0.54 0.00 0.00 175.26 175.90 3if4 s PHE 5 N -0.12 3.64 -0.17 5.30 0.08 -1.26 -4.91 117.98 120.55 3if4 s PHE 5 Ca -0.03 1.74 -0.28 0.00 0.12 0.00 0.00 56.93 58.49 3if4 s PHE 5 Cb -0.03 -3.21 -0.01 0.00 -0.57 0.00 0.00 43.02 39.20 3if4 s PHE 5 CO 0.02 -0.35 0.94 0.08 -0.10 0.00 0.00 175.22 175.81 3if4 s VAL 6 N -1.20 4.80 0.15 -0.44 1.01 -1.26 -0.90 120.40 122.55 3if4 s VAL 6 Ca 0.45 1.86 0.06 0.00 0.00 0.00 0.00 61.98 64.34 3if4 s VAL 6 Cb -0.30 -4.24 -0.18 0.00 0.00 0.00 0.00 36.38 31.67 3if4 s VAL 6 CO 0.38 -0.04 1.34 0.00 0.00 0.00 0.00 175.10 176.79 3if4 h ALA 7 N 7.30 0.46 -2.10 5.51 0.00 -0.81 -3.46 119.26 126.16 3if4 h ALA 7 Ca -0.27 -0.82 -0.07 0.00 0.00 0.00 0.00 54.91 53.76 3if4 h ALA 7 Cb 1.12 -0.12 -0.20 0.00 0.00 0.00 0.00 17.79 18.59 3if4 h ALA 7 CO 0.88 1.08 0.10 0.00 0.00 0.00 0.00 179.25 181.31 3if4 s ALA 8 N -2.94 -1.61 -0.13 0.00 0.00 -1.06 -4.99 121.76 111.03 3if4 s ALA 8 Ca -0.01 1.34 0.03 0.00 0.00 0.00 0.00 51.96 53.32 3if4 s ALA 8 Cb 0.10 -0.28 0.00 0.00 0.00 0.00 0.00 23.12 22.95 3if4 s ALA 8 CO 0.82 -0.34 -0.21 0.42 0.00 0.00 0.00 175.76 176.44 3if4 s ILE 9 N -0.80 2.19 -0.06 0.00 -1.09 -1.26 -1.11 121.20 119.07 3if4 s ILE 9 Ca -0.08 -0.95 -0.03 0.00 -2.23 0.00 0.00 60.65 57.35 3if4 s ILE 9 Cb -0.02 -1.87 0.03 0.00 -1.58 0.00 0.00 42.46 39.03 3if4 s ILE 9 CO 0.07 0.55 0.14 -0.70 -1.23 0.00 0.00 174.94 173.77 3if4 s GLU 10 N 0.60 0.10 -0.32 2.79 2.12 -0.48 -4.98 118.70 118.54 3if4 s GLU 10 Ca -0.12 0.34 -0.15 0.00 0.36 0.00 0.00 54.97 55.40 3if4 s GLU 10 Cb -0.16 -0.14 -0.02 0.00 0.26 0.00 0.00 34.13 34.06 3if4 s GLU 10 CO 0.03 -0.14 0.37 0.42 -0.54 0.00 0.00 175.26 175.39 3if4 s ILE 11 N 1.01 5.16 0.61 -3.70 1.01 -1.26 0.11 121.20 124.15 3if4 s ILE 11 Ca -0.08 0.20 -0.10 0.00 0.00 0.00 0.00 60.65 60.67 3if4 s ILE 11 Cb -0.10 -3.79 0.14 0.00 0.01 0.00 0.00 42.46 38.72 3if4 s ILE 11 CO -0.05 -0.02 0.84 -0.90 0.00 0.00 0.00 174.94 174.80 3if4 n ASP 12 N 5.38 0.07 0.28 3.58 5.68 0.04 -4.87 116.55 126.72 3if4 n ASP 12 Ca -0.09 -1.31 0.16 0.00 -0.50 0.00 0.00 54.79 53.05 3if4 n ASP 12 Cb 0.50 -0.64 0.79 0.00 -1.14 0.00 0.00 41.12 40.63 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 -1.09 0.00 -0.60 6.12 0.00 -1.98 -1.47 103.07 104.05 3if4 h GLY 13 Ca -0.27 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.06 3if4 h GLY 13 CO 0.19 0.00 -0.18 -0.37 0.00 0.00 0.00 176.54 176.18 3if4 n THR 14 N -3.34 0.00 -0.15 4.70 5.66 -1.26 -4.95 114.28 114.94 3if4 n THR 14 Ca -0.01 -0.26 0.00 0.00 -3.05 0.00 0.00 64.05 60.73 3if4 n THR 14 Cb 0.24 0.79 0.00 0.00 -1.55 0.00 0.00 70.33 69.82 3if4 n THR 14 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3if4 n GLY 15 N 1.31 0.61 3.77 1.09 0.00 -0.55 -4.65 105.19 106.78 3if4 n GLY 15 Ca 0.14 0.00 -0.38 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 -0.85 4.32 -0.16 1.61 0.52 -1.26 -4.30 118.95 118.83 3if4 s ARG 16 Ca 0.00 1.58 -0.13 0.00 -0.52 0.00 0.00 55.73 56.67 3if4 s ARG 16 Cb 0.00 -2.74 -0.05 0.00 0.52 0.00 0.00 34.95 32.69 3if4 s ARG 16 CO 0.00 -0.02 0.26 -1.50 0.02 0.00 0.00 175.30 174.06 3if4 s ILE 17 N -1.51 5.32 -0.10 1.52 2.07 -1.26 -0.78 121.20 126.46 3if4 s ILE 17 Ca 0.54 0.47 0.01 0.00 -1.41 0.00 0.00 60.65 60.26 3if4 s ILE 17 Cb -0.25 -3.59 -0.02 0.00 0.13 0.00 0.00 42.46 38.73 3if4 s ILE 17 CO 0.31 0.43 -0.12 -1.00 -1.91 0.00 0.00 174.94 172.65 3if4 s HIS 18 N 0.26 2.81 -0.24 3.50 3.76 0.31 -2.02 115.29 123.66 3if4 s HIS 18 Ca 0.15 -0.40 -0.00 0.00 -0.15 0.00 0.00 55.06 54.66 3if4 s HIS 18 Cb -0.13 -1.77 0.03 0.00 1.11 0.00 0.00 32.58 31.82 3if4 s HIS 18 CO 0.03 -0.02 -0.10 0.08 -0.85 0.00 0.00 174.74 173.88 3if4 s VAL 19 N -0.09 2.58 -0.42 -0.90 1.01 0.12 -1.38 120.40 121.33 3if4 s VAL 19 Ca -0.01 -1.13 -0.14 0.00 0.00 0.00 0.00 61.98 60.70 3if4 s VAL 19 Cb -0.14 -2.31 0.03 0.00 0.00 0.00 0.00 36.38 33.97 3if4 s VAL 19 CO 0.03 0.22 0.30 -0.89 0.00 0.00 0.00 175.10 174.77 3if4 s THR 20 N 1.27 5.14 0.68 3.92 2.01 -0.27 -0.85 115.64 127.55 3if4 s THR 20 Ca -0.01 -0.77 -0.15 0.00 0.31 0.00 0.00 61.69 61.07 3if4 s THR 20 Cb -0.17 -3.90 0.01 0.00 0.01 0.00 0.00 72.50 68.46 3if4 s THR 20 CO -0.06 -0.35 1.13 -2.84 -0.69 0.00 0.00 174.62 171.81 3if4 s PRO 21 N 1.65 2.58 0.30 4.92 0.02 -1.26 -0.22 135.00 142.99 3if4 s PRO 21 Ca 0.04 1.48 0.03 0.00 0.02 0.00 0.00 61.00 62.57 3if4 s PRO 21 Cb -0.20 -1.92 0.47 0.00 0.02 0.00 0.00 34.50 32.88 3if4 s PRO 21 CO 0.09 -1.43 1.78 0.78 -0.33 0.00 0.00 177.00 177.89 3if4 h GLY 22 N -0.12 0.57 0.00 0.52 0.00 -1.35 -3.40 103.07 99.28 3if4 h GLY 22 Ca -0.47 -0.40 0.00 0.00 0.00 0.00 0.00 47.33 46.46 3if4 h GLY 22 CO 0.53 0.37 0.00 -1.84 0.00 0.00 0.00 176.54 175.60 3if4 n GLU 23 N -4.19 0.00 -2.24 4.80 0.28 -1.26 -4.96 120.64 113.07 3if4 n GLU 23 Ca 0.01 0.00 -0.33 0.00 -0.16 0.00 0.00 57.16 56.68 3if4 n GLU 23 Cb 0.34 -0.27 -0.01 0.00 1.43 0.00 0.00 31.44 32.93 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 -1.39 6.15 0.10 -1.84 0.01 -1.26 -5.08 113.70 110.39 3if4 s SER 24 Ca 0.00 1.75 0.10 0.00 1.31 0.00 0.00 55.95 59.11 3if4 s SER 24 Cb 0.00 -2.53 -0.04 0.00 0.21 0.00 0.00 66.02 63.67 3if4 s SER 24 CO 0.00 -0.91 -0.26 0.00 0.41 0.00 0.00 173.24 172.48 3if4 s GLN 25 N -3.94 1.60 -0.49 12.44 -2.07 -1.26 -4.72 119.66 121.22 3if4 s GLN 25 Ca 0.63 -1.24 0.08 0.00 -1.82 0.00 0.00 55.36 53.01 3if4 s GLN 25 Cb -0.14 -1.96 0.33 0.00 -1.09 0.00 0.00 33.01 30.15 3if4 s GLN 25 CO 0.32 0.48 0.81 1.19 -1.32 0.00 0.00 175.29 176.77 3if4 n PHE 26 N 1.23 2.21 -0.25 9.60 3.01 -1.26 -4.93 117.46 127.08 3if4 n PHE 26 Ca -0.17 -3.91 0.13 0.00 1.01 0.00 0.00 57.45 54.50 3if4 n PHE 26 Cb 0.53 -0.46 0.41 0.00 -0.01 0.00 0.00 39.48 39.94 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 3.20 0.61 -0.61 -1.08 0.11 -1.98 -1.24 132.00 131.01 3if4 h PRO 27 Ca 0.12 -0.04 0.00 0.00 0.11 0.00 0.00 66.00 66.19 3if4 h PRO 27 Cb 0.72 -0.14 0.00 0.00 0.11 0.00 0.00 31.00 31.69 3if4 h PRO 27 CO 0.67 0.41 0.00 0.66 -0.21 0.00 0.00 178.00 179.53 3if4 n TYR 28 N -4.54 1.30 -0.23 0.65 4.02 -1.26 -4.54 117.16 112.55 3if4 n TYR 28 Ca 0.17 -0.60 0.16 0.00 -0.01 0.00 0.00 57.90 57.61 3if4 n TYR 28 Cb 0.48 -0.20 0.47 0.00 -0.02 0.00 0.00 39.34 40.07 3if4 n TYR 28 CO 0.00 0.00 0.00 0.97 -1.01 0.00 0.00 176.86 176.82 3if4 h ILE 29 N 3.79 0.76 -0.18 -0.72 6.09 -1.57 0.17 117.51 125.86 3if4 h ILE 29 Ca 0.00 -0.17 0.05 0.00 -1.37 0.00 0.00 64.86 63.37 3if4 h ILE 29 Cb 1.33 0.22 -0.01 0.00 0.47 0.00 0.00 36.82 38.83 3if4 h ILE 29 CO 0.18 0.09 0.14 0.10 -3.07 0.00 0.00 178.15 175.59 3if4 h TYR 30 N 0.50 0.00 0.00 2.19 -0.00 -1.80 -1.00 116.97 116.86 3if4 h TYR 30 Ca 0.43 0.00 0.00 0.00 0.00 0.00 0.00 58.73 59.16 3if4 h TYR 30 Cb 0.93 0.00 0.00 0.00 0.00 0.00 0.00 36.73 37.66 3if4 h TYR 30 CO -0.00 0.00 0.00 0.54 -0.00 0.00 0.00 178.16 178.70 3if4 n ARG 31 N -4.32 0.00 0.00 0.10 1.74 0.60 -1.43 116.66 113.35 3if4 n ARG 31 Ca 0.01 0.32 0.14 0.00 -0.77 0.00 0.00 57.85 57.56 3if4 n ARG 31 Cb 0.27 -1.50 0.67 0.00 -1.02 0.00 0.00 32.46 30.88 3if4 n ARG 31 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 3if4 n GLU 32 N -1.50 0.20 -2.82 5.56 -0.58 -0.38 -5.16 120.64 115.96 3if4 n GLU 32 Ca 0.02 0.01 -0.04 0.00 -0.42 0.00 0.00 57.16 56.74 3if4 n GLU 32 Cb 0.12 -1.50 0.00 0.00 -0.57 0.00 0.00 31.44 29.50 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 -1.40 -3.21 -1.56 0.62 0.00 -0.51 -5.07 120.51 109.37 3if4 n ALA 33 Ca 0.10 0.65 0.02 0.00 0.00 0.00 0.00 53.44 54.21 3if4 n ALA 33 Cb 0.29 -1.80 0.03 0.00 0.00 0.00 0.00 19.45 17.96 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 0.44 0.39 -3.82 0.00 -0.58 -1.26 -5.18 120.64 110.63 3if4 n GLU 35 Ca 0.03 -1.24 -0.35 0.00 -0.42 0.00 0.00 57.16 55.18 3if4 n GLU 35 Cb 0.19 -0.71 -0.05 0.00 -0.57 0.00 0.00 31.44 30.29 3if4 n GLU 35 CO 0.00 0.00 0.00 0.08 -0.48 0.00 0.00 177.13 176.73 3if4 s VAL 36 N -0.59 5.37 0.19 2.62 1.01 -1.26 -4.38 120.40 123.36 3if4 s VAL 36 Ca 0.06 0.08 0.06 0.00 0.00 0.00 0.00 61.98 62.19 3if4 s VAL 36 Cb 0.05 -3.53 -0.05 0.00 0.00 0.00 0.00 36.38 32.85 3if4 s VAL 36 CO 0.01 0.40 -0.12 -0.44 0.00 0.00 0.00 175.10 174.95 3if4 s SER 37 N -1.65 2.28 -0.15 3.32 0.01 -0.89 -3.79 113.70 112.82 3if4 s SER 37 Ca 0.25 -1.03 -0.00 0.00 1.31 0.00 0.00 55.95 56.48 3if4 s SER 37 Cb -0.13 -0.09 -0.00 0.00 0.21 0.00 0.00 66.02 66.01 3if4 s SER 37 CO 0.15 -0.25 -0.14 0.86 0.41 0.00 0.00 173.24 174.27 3if4 s TRP 38 N -3.12 2.80 -0.38 2.43 -0.11 -1.26 -1.14 118.94 118.17 3if4 s TRP 38 Ca 0.21 -0.96 -0.09 0.00 1.22 0.00 0.00 56.10 56.48 3if4 s TRP 38 Cb 0.01 -1.89 0.05 0.00 -1.50 0.00 0.00 33.47 30.13 3if4 s TRP 38 CO 0.05 -0.43 0.19 1.21 -4.62 0.00 0.00 176.95 173.35 3if4 s ASN 39 N 0.77 5.58 0.33 5.86 3.84 0.10 -4.97 114.94 126.45 3if4 s ASN 39 Ca -0.06 -1.19 0.12 0.00 0.21 0.00 0.00 52.86 51.94 3if4 s ASN 39 Cb -0.15 -1.97 0.58 0.00 -0.55 0.00 0.00 41.25 39.16 3if4 s ASN 39 CO 0.01 -0.41 1.74 -0.08 -2.79 0.00 0.00 177.10 175.56 3if4 h GLU 40 N 8.36 0.00 0.00 0.43 4.57 -1.96 0.47 114.58 126.45 3if4 h GLU 40 Ca -0.24 0.00 -0.10 0.00 -1.18 0.00 0.00 59.36 57.84 3if4 h GLU 40 Cb 1.09 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.67 3if4 h GLU 40 CO 0.67 0.47 -0.50 0.66 -1.18 0.00 0.00 179.01 179.14 3if4 h SER 41 N 0.00 0.00 -0.12 1.04 4.64 -1.97 -2.74 113.55 114.39 3if4 h SER 41 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3if4 h SER 41 Cb 0.85 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.94 3if4 h SER 41 CO 0.06 0.50 0.00 0.35 -0.87 0.00 0.00 176.83 176.87 3if4 n THR 42 N -3.94 0.26 -4.05 2.95 -2.24 -1.08 -5.01 114.28 101.17 3if4 n THR 42 Ca -0.01 -0.63 -0.38 0.00 -2.27 0.00 0.00 64.05 60.76 3if4 n THR 42 Cb 0.51 1.08 -0.01 0.00 -2.10 0.00 0.00 70.33 69.81 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 0.75 -0.97 -3.97 -0.78 1.74 0.16 -4.96 116.66 108.63 3if4 n ARG 43 Ca 0.10 0.19 -0.10 0.00 -0.77 0.00 0.00 57.85 57.26 3if4 n ARG 43 Cb 0.37 -3.30 -0.11 0.00 -1.02 0.00 0.00 32.46 28.39 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 -3.82 0.23 0.19 0.55 1.04 -0.87 -4.30 113.70 106.72 3if4 s SER 44 Ca 0.32 -0.43 -0.26 0.00 0.48 0.00 0.00 55.95 56.06 3if4 s SER 44 Cb -0.16 0.08 -0.08 0.00 0.10 0.00 0.00 66.02 65.96 3if4 s SER 44 CO 0.95 -0.25 0.81 -0.76 0.98 0.00 0.00 173.24 174.97 3if4 s LEU 45 N -1.24 4.57 0.10 2.42 1.43 -0.03 -0.73 118.68 125.21 3if4 s LEU 45 Ca -0.13 1.69 -0.10 0.00 -1.03 0.00 0.00 54.13 54.56 3if4 s LEU 45 Cb -0.08 -3.41 0.00 0.00 0.03 0.00 0.00 46.19 42.73 3if4 s LEU 45 CO -0.01 0.17 0.23 -1.38 0.23 0.00 0.00 176.35 175.60 3if4 s HIS 46 N -1.21 0.14 0.74 0.29 -3.43 -0.29 0.16 115.29 111.69 3if4 s HIS 46 Ca 0.38 -0.55 -0.04 0.00 -0.80 0.00 0.00 55.06 54.04 3if4 s HIS 46 Cb -0.23 -0.02 0.12 0.00 -1.43 0.00 0.00 32.58 31.02 3if4 s HIS 46 CO 0.27 -0.59 1.03 -1.54 -2.00 0.00 0.00 174.74 171.90 3if4 s SER 47 N -2.87 4.34 1.10 7.38 1.04 -0.86 -2.10 113.70 121.73 3if4 s SER 47 Ca 0.06 -0.05 -0.18 0.00 0.48 0.00 0.00 55.95 56.26 3if4 s SER 47 Cb 0.04 -0.39 0.26 0.00 0.10 0.00 0.00 66.02 66.04 3if4 s SER 47 CO -0.10 -1.87 1.25 -2.84 0.98 0.00 0.00 173.24 170.66 3if4 s PRO 48 N -5.25 -0.46 0.31 4.02 0.02 -1.26 -4.67 135.00 127.72 3if4 s PRO 48 Ca 0.65 -0.37 -0.29 0.00 0.02 0.00 0.00 61.00 61.01 3if4 s PRO 48 Cb -0.07 -1.71 -0.10 0.00 0.02 0.00 0.00 34.50 32.64 3if4 s PRO 48 CO 0.45 -3.15 1.31 0.08 -0.33 0.00 0.00 177.00 175.36 3if4 s VAL 49 N -3.55 2.81 0.90 3.83 1.01 -1.26 -4.49 120.40 119.66 3if4 s VAL 49 Ca 0.74 0.78 -0.10 0.00 0.00 0.00 0.00 61.98 63.41 3if4 s VAL 49 Cb -0.05 -3.50 0.14 0.00 0.00 0.00 0.00 36.38 32.97 3if4 s VAL 49 CO 0.55 0.17 1.13 -2.16 0.00 0.00 0.00 175.10 174.79 3if4 s PRO 50 N -1.45 1.13 -0.29 2.72 0.04 -1.26 -5.01 135.00 130.88 3if4 s PRO 50 Ca 0.50 1.40 -0.21 0.00 0.04 0.00 0.00 61.00 62.74 3if4 s PRO 50 Cb -0.39 -1.75 0.15 0.00 0.04 0.00 0.00 34.50 32.55 3if4 s PRO 50 CO 0.50 -2.51 1.09 -0.98 0.04 0.00 0.00 177.00 175.14 3if4 s ARG 51 N -4.70 0.35 0.81 4.56 1.70 -1.26 -5.08 118.95 115.33 3if4 s ARG 51 Ca 0.66 0.49 -0.11 0.00 -0.47 0.00 0.00 55.73 56.30 3if4 s ARG 51 Cb -0.22 0.13 0.08 0.00 -0.57 0.00 0.00 34.95 34.37 3if4 s ARG 51 CO 0.58 -0.06 1.13 -1.21 -1.08 0.00 0.00 175.30 174.67 3if4 s GLU 52 N 0.68 1.83 0.05 3.89 2.02 -1.26 -4.98 118.70 120.93 3if4 s GLU 52 Ca -0.02 1.42 -0.31 0.00 0.02 0.00 0.00 54.97 56.09 3if4 s GLU 52 Cb -0.04 -1.83 -0.06 0.00 0.10 0.00 0.00 34.13 32.30 3if4 s GLU 52 CO -0.11 -2.01 1.32 -0.46 0.02 0.00 0.00 175.26 174.03 3if4 s TRP 53 N -2.62 3.17 -0.04 1.61 -0.11 -1.26 -5.03 118.94 114.66 3if4 s TRP 53 Ca 0.66 1.03 -0.01 0.00 1.22 0.00 0.00 56.10 59.00 3if4 s TRP 53 Cb -0.21 -3.58 0.03 0.00 -1.50 0.00 0.00 33.47 28.21 3if4 s TRP 53 CO 0.54 -2.00 0.04 0.45 -4.62 0.00 0.00 176.95 171.35 3if4 s SER 54 N 1.37 0.87 0.20 5.86 0.15 -1.26 -5.03 113.70 115.86 3if4 s SER 54 Ca 0.62 0.03 -0.09 0.00 0.70 0.00 0.00 55.95 57.21 3if4 s SER 54 Cb -0.32 -0.18 0.14 0.00 -1.71 0.00 0.00 66.02 63.95 3if4 s SER 54 CO 0.28 -0.19 1.77 1.88 1.20 0.00 0.00 173.24 178.18 3if4 h TYR 55 N 7.99 1.15 -0.01 3.44 0.05 -1.98 -0.62 116.97 126.98 3if4 h TYR 55 Ca -0.25 -0.09 0.03 0.00 0.05 0.00 0.00 58.73 58.47 3if4 h TYR 55 Cb 1.12 -0.34 -0.04 0.00 1.01 0.00 0.00 36.73 38.48 3if4 h TYR 55 CO 0.49 0.88 -0.20 0.00 -1.05 0.00 0.00 178.16 178.28 3if4 h ALA 56 N 1.15 -0.24 -0.41 3.88 0.00 -1.95 0.12 119.26 121.82 3if4 h ALA 56 Ca 0.25 0.01 0.04 0.00 0.00 0.00 0.00 54.91 55.20 3if4 h ALA 56 Cb 0.21 0.35 -0.04 0.00 0.00 0.00 0.00 17.79 18.32 3if4 h ALA 56 CO -0.02 -0.69 0.19 1.96 0.00 0.00 0.00 179.25 180.69 3if4 h GLN 57 N -0.31 0.38 -0.64 0.00 4.20 -1.92 -0.66 115.11 116.15 3if4 h GLN 57 Ca 0.06 -0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.74 3if4 h GLN 57 Cb 0.39 -0.08 -0.03 0.00 0.30 0.00 0.00 27.48 28.06 3if4 h GLN 57 CO -0.19 0.25 0.37 -1.49 -0.67 0.00 0.00 178.83 177.09 3if4 h TRP 58 N 0.39 0.85 -0.41 2.96 4.06 -0.69 0.43 115.95 123.54 3if4 h TRP 58 Ca 0.18 -0.01 -0.03 0.00 2.06 0.00 0.00 58.89 61.09 3if4 h TRP 58 Cb 0.10 -0.28 -0.02 0.00 -1.00 0.00 0.00 29.16 27.97 3if4 h TRP 58 CO -0.11 0.58 0.13 1.25 -3.56 0.00 0.00 178.44 176.73 3if4 h LEU 59 N 0.89 0.59 -0.90 -4.49 6.46 -0.02 0.13 115.31 117.97 3if4 h LEU 59 Ca 0.23 -0.20 -0.03 0.00 -0.12 0.00 0.00 57.88 57.76 3if4 h LEU 59 Cb -0.00 -0.15 -0.04 0.00 -0.73 0.00 0.00 40.66 39.74 3if4 h LEU 59 CO -0.04 0.64 0.40 1.56 -0.62 0.00 0.00 178.44 180.37 3if4 h GLN 60 N 0.51 1.19 -0.58 1.25 4.20 -0.15 0.64 115.11 122.17 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 0.26 -0.21 -0.03 0.00 0.30 0.00 0.00 27.48 27.79 3if4 h GLN 60 CO -0.00 0.91 0.37 0.37 -0.67 0.00 0.00 178.83 179.81 3if4 h GLN 61 N 1.18 0.77 -0.31 1.46 5.75 0.24 0.83 115.11 125.02 3if4 h GLN 61 Ca 0.28 -0.05 -0.02 0.00 -0.15 0.00 0.00 58.65 58.71 3if4 h GLN 61 Cb 0.12 -0.17 -0.01 0.00 1.07 0.00 0.00 27.48 28.48 3if4 h GLN 61 CO -0.04 0.52 0.10 0.82 -2.65 0.00 0.00 178.83 177.59 3if4 h ILE 62 N 0.78 1.20 -0.73 2.39 2.04 -0.07 -0.95 117.51 122.18 3if4 h ILE 62 Ca 0.21 -0.63 0.00 0.00 1.00 0.00 0.00 64.86 65.44 3if4 h ILE 62 Cb -0.07 1.03 -0.04 0.00 -0.74 0.00 0.00 36.82 37.00 3if4 h ILE 62 CO -0.04 0.21 0.46 -0.26 0.00 0.00 0.00 178.15 178.51 3if4 h PHE 63 N 0.34 0.94 -0.49 1.37 -1.00 -0.63 -2.40 116.94 115.08 3if4 h PHE 63 Ca 0.10 0.01 -0.12 0.00 2.81 0.00 0.00 57.97 60.77 3if4 h PHE 63 Cb 0.23 -0.31 -0.01 0.00 3.61 0.00 0.00 35.95 39.46 3if4 h PHE 63 CO 0.00 0.61 -0.18 0.00 -1.61 0.00 0.00 178.31 177.14 3if4 h ALA 64 N 1.51 0.76 -0.61 2.45 0.00 -0.35 -0.92 119.26 122.10 3if4 h ALA 64 Ca 0.26 -0.37 -0.04 0.00 0.00 0.00 0.00 54.91 54.76 3if4 h ALA 64 Cb -0.07 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.52 3if4 h ALA 64 CO -0.05 0.67 0.23 0.00 0.00 0.00 0.00 179.25 180.09 3if4 h ALA 65 N 0.94 0.79 -0.38 0.00 0.00 -0.93 -2.22 119.26 117.46 3if4 h ALA 65 Ca 0.12 -0.18 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 3if4 h ALA 65 Cb 0.74 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 3if4 h ALA 65 CO 0.06 0.42 -0.02 0.00 0.00 0.00 0.00 179.25 179.71 3if4 h ALA 66 N 1.08 1.26 0.00 0.00 0.00 -1.22 -2.77 119.26 117.61 3if4 h ALA 66 Ca 0.20 -0.23 -0.10 0.00 0.00 0.00 0.00 54.91 54.78 3if4 h ALA 66 Cb 0.22 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.84 3if4 h ALA 66 CO -0.01 0.50 -0.45 0.66 0.00 0.00 0.00 179.25 179.94 3if4 h SER 67 N 0.58 0.00 0.46 0.00 4.64 -0.70 -1.53 113.55 117.00 3if4 h SER 67 Ca 0.12 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 61.39 3if4 h SER 67 Cb 0.40 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.48 3if4 h SER 67 CO 0.02 0.45 -0.23 -0.33 -0.87 0.00 0.00 176.83 175.87 3if4 h GLU 68 N 0.00 0.00 -0.80 4.77 4.39 -1.12 -2.06 114.58 119.76 3if4 h GLU 68 Ca -0.00 0.00 -0.31 0.00 0.34 0.00 0.00 59.36 59.38 3if4 h GLU 68 Cb 0.83 0.00 -0.19 0.00 -0.10 0.00 0.00 28.75 29.30 3if4 h GLU 68 CO 0.06 0.23 0.38 1.04 -1.16 0.00 0.00 179.01 179.56 3if4 n GLN 69 N -3.78 3.15 -1.75 2.33 6.02 -0.70 -4.92 117.38 117.72 3if4 n GLN 69 Ca -0.02 -3.07 -0.02 0.00 -0.01 0.00 0.00 57.00 53.89 3if4 n GLN 69 Cb 0.33 -2.18 -0.00 0.00 1.02 0.00 0.00 30.24 29.40 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 -0.53 0.36 2.79 1.08 0.00 -0.77 -5.04 105.19 103.07 3if4 n GLY 70 Ca 0.47 -0.87 -0.25 0.00 0.00 0.00 0.00 46.02 45.36 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 -2.08 0.54 -0.54 1.61 1.01 -0.66 -5.00 120.40 115.29 3if4 s VAL 71 Ca 0.00 -0.16 -0.19 0.00 0.00 0.00 0.00 61.98 61.64 3if4 s VAL 71 Cb 0.00 -0.78 0.08 0.00 0.00 0.00 0.00 36.38 35.68 3if4 s VAL 71 CO 0.00 0.14 0.63 -0.75 0.00 0.00 0.00 175.10 175.12 3if4 s LYS 72 N 1.89 3.07 0.40 2.72 2.20 -1.26 -2.45 119.74 126.30 3if4 s LYS 72 Ca 0.03 -1.15 -0.24 0.00 -0.36 0.00 0.00 55.97 54.25 3if4 s LYS 72 Cb -0.14 -4.18 -0.09 0.00 -1.51 0.00 0.00 37.83 31.91 3if4 s LYS 72 CO -0.07 -1.34 1.02 -0.51 -0.36 0.00 0.00 175.35 174.09 3if4 s LEU 73 N 2.51 4.13 0.01 5.43 1.43 -1.26 -5.07 118.68 125.86 3if4 s LEU 73 Ca 0.12 1.97 -0.03 0.00 -1.03 0.00 0.00 54.13 55.15 3if4 s LEU 73 Cb -0.22 -4.22 -0.01 0.00 0.03 0.00 0.00 46.19 41.77 3if4 s LEU 73 CO 0.09 -0.44 0.05 0.68 0.23 0.00 0.00 176.35 176.96 3if4 s VAL 74 N -1.72 0.09 0.19 -1.59 -7.23 -1.26 -5.09 120.40 103.78 3if4 s VAL 74 Ca 0.58 -0.72 -0.21 0.00 -1.81 0.00 0.00 61.98 59.81 3if4 s VAL 74 Cb -0.20 -0.31 -0.08 0.00 0.56 0.00 0.00 36.38 36.35 3if4 s VAL 74 CO 0.25 -0.40 0.72 -0.76 -0.31 0.00 0.00 175.10 174.60 3if4 s LEU 75 N -1.26 4.43 0.35 1.32 1.43 -1.26 -5.08 118.68 118.61 3if4 s LEU 75 Ca -0.14 1.46 0.07 0.00 -1.03 0.00 0.00 54.13 54.49 3if4 s LEU 75 Cb -0.08 -3.42 -0.07 0.00 0.03 0.00 0.00 46.19 42.65 3if4 s LEU 75 CO 0.00 0.11 -0.01 -0.83 0.23 0.00 0.00 176.35 175.85 3if4 s GLY 76 N -1.45 2.21 0.54 -3.19 0.00 -1.26 -5.01 107.32 99.17 3if4 s GLY 76 Ca 0.39 -2.13 0.24 0.00 0.00 0.00 0.00 44.72 43.22 3if4 s GLY 76 CO 0.22 -1.97 2.17 -2.55 0.00 0.00 0.00 173.10 170.97 3if4 h PRO 77 N 2.00 0.00 -0.23 2.90 0.11 -2.07 -0.94 132.00 133.78 3if4 h PRO 77 Ca -0.42 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.69 3if4 h PRO 77 Cb 1.24 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.35 3if4 h PRO 77 CO 0.74 0.04 0.00 0.09 -0.21 0.00 0.00 178.00 178.66 3if4 n ASN 78 N -4.05 1.85 -4.68 -2.05 4.13 -1.26 -4.92 115.26 104.28 3if4 n ASN 78 Ca -0.03 -1.79 -0.42 0.00 1.68 0.00 0.00 54.58 54.02 3if4 n ASN 78 Cb 0.13 -0.15 -0.03 0.00 -1.54 0.00 0.00 39.78 38.19 3if4 n ASN 78 CO 0.00 0.00 0.00 -0.89 0.28 0.00 0.00 177.26 176.65 3if4 s THR 79 N -1.71 2.74 -0.14 3.41 2.01 -0.36 -4.96 115.64 116.64 3if4 s THR 79 Ca 0.31 0.06 -0.20 0.00 0.31 0.00 0.00 61.69 62.16 3if4 s THR 79 Cb 0.17 -3.04 -0.03 0.00 0.01 0.00 0.00 72.50 69.61 3if4 s THR 79 CO 0.24 -0.00 0.59 -0.13 -0.69 0.00 0.00 174.62 174.63 3if4 s ARG 80 N 3.41 4.30 -0.26 4.92 0.52 -1.26 -4.98 118.95 125.60 3if4 s ARG 80 Ca 0.84 0.61 -0.06 0.00 -0.52 0.00 0.00 55.73 56.60 3if4 s ARG 80 Cb -0.44 -3.50 -0.00 0.00 0.52 0.00 0.00 34.95 31.52 3if4 s ARG 80 CO 0.38 -0.04 0.03 -1.58 0.02 0.00 0.00 175.30 174.11 3if4 s TRP 81 N 1.23 3.07 -0.28 -0.53 0.52 -1.26 -5.08 118.94 116.61 3if4 s TRP 81 Ca 0.29 -0.88 -0.04 0.00 0.02 0.00 0.00 56.10 55.49 3if4 s TRP 81 Cb -0.16 -2.19 0.02 0.00 -1.15 0.00 0.00 33.47 29.99 3if4 s TRP 81 CO 0.12 -0.53 0.02 0.08 0.02 0.00 0.00 176.95 176.66 3if4 s VAL 82 N 1.51 3.47 -1.28 4.03 1.01 -1.26 -4.59 120.40 123.28 3if4 s VAL 82 Ca 0.04 -0.87 -0.01 0.00 0.00 0.00 0.00 61.98 61.14 3if4 s VAL 82 Cb -0.16 -2.79 0.00 0.00 0.00 0.00 0.00 36.38 33.43 3if4 s VAL 82 CO 0.00 0.11 0.14 -3.20 0.00 0.00 0.00 175.10 172.16 3if4 n ASN 83 N 4.77 -4.77 -4.18 3.32 5.15 -1.26 -4.99 115.26 113.30 3if4 n ASN 83 Ca -0.15 -0.08 -0.36 0.00 -0.60 0.00 0.00 54.58 53.39 3if4 n ASN 83 Cb 0.47 -3.81 -0.12 0.00 -0.53 0.00 0.00 39.78 35.78 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 -2.85 3.36 0.65 3.44 1.01 -1.26 -5.09 120.40 119.65 3if4 s VAL 84 Ca 0.07 -1.59 -0.17 0.00 0.00 0.00 0.00 61.98 60.29 3if4 s VAL 84 Cb -0.03 -3.08 -0.04 0.00 0.00 0.00 0.00 36.38 33.23 3if4 s VAL 84 CO 0.09 -0.38 0.86 -2.65 0.00 0.00 0.00 175.10 173.02 3if4 n PRO 85 N 4.67 0.67 -0.32 2.72 -0.02 -1.26 -4.62 135.00 136.84 3if4 n PRO 85 Ca -0.09 0.27 -0.08 0.00 -2.02 0.00 0.00 63.50 61.59 3if4 n PRO 85 Cb 0.43 -2.09 -0.04 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 0.14 -1.72 0.09 2.55 -0.26 -1.98 0.60 115.58 114.99 3if4 h ASN 86 Ca -0.48 0.29 -0.00 0.00 -0.56 0.00 0.00 56.30 55.55 3if4 h ASN 86 Cb 1.36 0.80 0.00 0.00 -1.06 0.00 0.00 38.32 39.42 3if4 h ASN 86 CO 0.48 -0.29 -0.04 -0.08 -1.06 0.00 0.00 177.43 176.44 3if4 h GLU 87 N -0.10 -0.11 -0.99 0.81 4.81 -2.00 -0.95 114.58 116.06 3if4 h GLU 87 Ca 0.21 0.01 0.20 0.00 -0.13 0.00 0.00 59.36 59.65 3if4 h GLU 87 Cb 0.53 0.03 -0.10 0.00 0.63 0.00 0.00 28.75 29.84 3if4 h GLU 87 CO -0.85 0.23 0.62 1.25 -0.73 0.00 0.00 179.01 179.53 3if4 h LEU 88 N -0.47 0.65 -0.70 1.64 5.85 -1.88 0.13 115.31 120.53 3if4 h LEU 88 Ca -0.01 0.08 -0.04 0.00 0.84 0.00 0.00 57.88 58.75 3if4 h LEU 88 Cb 0.40 -0.03 -0.03 0.00 0.37 0.00 0.00 40.66 41.36 3if4 h LEU 88 CO 0.02 0.23 0.27 -0.09 -0.34 0.00 0.00 178.44 178.53 3if4 h ARG 89 N 0.63 1.05 0.05 1.25 1.12 -0.31 0.37 114.38 118.55 3if4 h ARG 89 Ca 0.56 -0.19 -0.00 0.00 -1.11 0.00 0.00 59.98 59.23 3if4 h ARG 89 Cb 1.04 -0.17 0.00 0.00 -0.01 0.00 0.00 29.97 30.84 3if4 h ARG 89 CO -0.32 0.87 -0.02 0.00 -3.11 0.00 0.00 179.97 177.39 3if4 h ALA 90 N 1.13 -0.07 -0.57 2.80 0.00 0.51 -1.62 119.26 121.43 3if4 h ALA 90 Ca 0.23 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 3if4 h ALA 90 Cb 0.22 0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.01 3if4 h ALA 90 CO -0.02 -0.42 0.28 1.49 0.00 0.00 0.00 179.25 180.58 3if4 h GLU 91 N -0.31 0.80 -0.25 0.00 4.81 -0.62 -1.04 114.58 117.98 3if4 h GLU 91 Ca -0.01 -0.09 -0.13 0.00 -0.13 0.00 0.00 59.36 59.00 3if4 h GLU 91 Cb 0.28 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.49 3if4 h GLU 91 CO 0.01 0.61 -0.37 -0.07 -0.73 0.00 0.00 179.01 178.46 3if4 h LEU 92 N 0.80 0.58 -0.40 1.64 3.38 -0.21 -1.01 115.31 120.09 3if4 h LEU 92 Ca 0.20 -0.24 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 3if4 h LEU 92 Cb 0.07 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 40.64 3if4 h LEU 92 CO -0.03 0.90 0.20 0.74 0.09 0.00 0.00 178.44 180.34 3if4 h THR 93 N 0.46 1.16 -0.35 0.22 2.02 -0.24 -2.27 112.91 113.92 3if4 h THR 93 Ca 0.05 -0.45 -0.13 0.00 0.77 0.00 0.00 66.41 66.65 3if4 h THR 93 Cb 0.86 0.73 -0.01 0.00 -1.74 0.00 0.00 68.15 67.98 3if4 h THR 93 CO 0.07 0.17 -0.30 -0.74 0.37 0.00 0.00 175.52 175.10 3if4 h HIS 94 N 0.51 0.86 -0.04 3.16 -0.00 -1.04 -2.80 115.15 115.81 3if4 h HIS 94 Ca 0.14 -0.22 -0.04 0.00 -0.00 0.00 0.00 60.37 60.25 3if4 h HIS 94 Cb 0.09 -0.20 -0.01 0.00 -0.00 0.00 0.00 27.41 27.30 3if4 h HIS 94 CO -0.02 0.95 -0.15 0.00 -0.00 0.00 0.00 177.93 178.71 3if4 h ALA 95 N 1.03 1.67 0.00 5.26 0.00 -1.01 -0.23 119.26 125.98 3if4 h ALA 95 Ca 0.07 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 3if4 h ALA 95 Cb 0.82 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.57 3if4 h ALA 95 CO 0.07 0.25 -0.05 0.00 0.00 0.00 0.00 179.25 179.52 3if4 h ALA 96 N 1.79 0.97 0.09 0.00 0.00 -1.16 -3.31 119.26 117.64 3if4 h ALA 96 Ca 0.01 -0.04 -0.29 0.00 0.00 0.00 0.00 54.91 54.59 3if4 h ALA 96 Cb 0.31 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 3if4 h ALA 96 CO 0.02 0.06 -1.52 0.00 0.00 0.00 0.00 179.25 177.81 3if4 h ALA 97 N 1.95 0.26 0.00 0.00 0.00 -1.07 -3.48 119.26 116.93 3if4 h ALA 97 Ca -0.00 -1.19 0.00 0.00 0.00 0.00 0.00 54.91 53.72 3if4 h ALA 97 Cb 0.98 0.59 0.00 0.00 0.00 0.00 0.00 17.79 19.35 3if4 h ALA 97 CO 0.01 0.92 0.00 0.00 0.00 0.00 0.00 179.25 180.18