#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 -1.71 3.65 2.61 0.00 -1.26 -5.29 105.19 103.19 3if4 n GLY 0 Ca 0.00 -1.41 -0.02 0.00 0.00 0.00 0.00 46.02 44.59 3if4 n GLY 0 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3if4 s LYS 2 N 0.00 0.18 0.31 1.61 -2.85 -1.26 -5.30 119.74 112.42 3if4 s LYS 2 Ca 0.00 0.25 -0.25 0.00 -1.00 0.00 0.00 55.97 54.97 3if4 s LYS 2 Cb 0.00 0.07 -0.10 0.00 -2.06 0.00 0.00 37.83 35.74 3if4 s LYS 2 CO 0.00 -0.03 0.91 -1.14 0.10 0.00 0.00 175.35 175.19 3if4 s GLN 3 N 0.52 4.54 -0.16 1.78 0.74 -1.26 -5.06 119.66 120.76 3if4 s GLN 3 Ca 0.00 1.26 -0.16 0.00 0.05 0.00 0.00 55.36 56.51 3if4 s GLN 3 Cb -0.04 -2.82 0.04 0.00 1.10 0.00 0.00 33.01 31.29 3if4 s GLN 3 CO -0.12 0.30 0.45 -2.00 -0.55 0.00 0.00 175.29 173.37 3if4 s GLU 4 N -2.03 0.56 0.19 1.67 2.12 -1.26 -5.15 118.70 114.80 3if4 s GLU 4 Ca 0.49 0.57 -0.24 0.00 0.36 0.00 0.00 54.97 56.15 3if4 s GLU 4 Cb -0.18 0.27 -0.08 0.00 0.26 0.00 0.00 34.13 34.39 3if4 s GLU 4 CO 0.23 -0.08 0.77 -0.06 -0.54 0.00 0.00 175.26 175.59 3if4 s PHE 5 N 0.10 3.82 -0.17 5.30 0.08 -1.26 -4.92 117.98 120.92 3if4 s PHE 5 Ca -0.01 1.57 -0.29 0.00 0.12 0.00 0.00 56.93 58.32 3if4 s PHE 5 Cb -0.03 -2.73 -0.00 0.00 -0.57 0.00 0.00 43.02 39.68 3if4 s PHE 5 CO 0.01 0.44 1.12 0.08 -0.10 0.00 0.00 175.22 176.78 3if4 s VAL 6 N -1.29 4.53 0.27 -0.44 1.01 -1.26 -0.87 120.40 122.34 3if4 s VAL 6 Ca 0.39 1.84 0.07 0.00 0.00 0.00 0.00 61.98 64.27 3if4 s VAL 6 Cb -0.21 -4.18 -0.01 0.00 0.00 0.00 0.00 36.38 31.97 3if4 s VAL 6 CO 0.24 -0.12 1.62 0.00 0.00 0.00 0.00 175.10 176.84 3if4 h ALA 7 N 7.64 0.97 -1.61 5.51 0.00 -0.77 -3.46 119.26 127.54 3if4 h ALA 7 Ca -0.24 -0.51 0.06 0.00 0.00 0.00 0.00 54.91 54.22 3if4 h ALA 7 Cb 1.10 -0.09 -0.24 0.00 0.00 0.00 0.00 17.79 18.56 3if4 h ALA 7 CO 0.95 0.70 0.47 0.00 0.00 0.00 0.00 179.25 181.37 3if4 s ALA 8 N -3.82 -1.94 -0.04 0.00 0.00 -1.16 -5.00 121.76 109.79 3if4 s ALA 8 Ca -0.03 1.71 0.04 0.00 0.00 0.00 0.00 51.96 53.68 3if4 s ALA 8 Cb 0.13 -1.01 -0.03 0.00 0.00 0.00 0.00 23.12 22.21 3if4 s ALA 8 CO 0.78 -0.28 -0.16 0.42 0.00 0.00 0.00 175.76 176.52 3if4 s ILE 9 N -0.47 2.92 -0.09 0.00 -1.09 -1.26 -0.70 121.20 120.51 3if4 s ILE 9 Ca -0.00 -0.79 -0.10 0.00 -2.23 0.00 0.00 60.65 57.54 3if4 s ILE 9 Cb -0.03 -2.13 0.02 0.00 -1.58 0.00 0.00 42.46 38.75 3if4 s ILE 9 CO -0.01 0.58 0.26 -0.70 -1.23 0.00 0.00 174.94 173.84 3if4 s GLU 10 N -0.73 0.34 -0.32 2.79 2.12 -0.20 -4.98 118.70 117.72 3if4 s GLU 10 Ca 0.11 0.29 -0.09 0.00 0.36 0.00 0.00 54.97 55.65 3if4 s GLU 10 Cb -0.11 0.16 0.01 0.00 0.26 0.00 0.00 34.13 34.46 3if4 s GLU 10 CO 0.00 -0.05 0.13 0.42 -0.54 0.00 0.00 175.26 175.23 3if4 s ILE 11 N -0.03 4.28 0.93 -3.70 1.01 -1.26 0.11 121.20 122.54 3if4 s ILE 11 Ca -0.02 -0.69 -0.14 0.00 0.00 0.00 0.00 60.65 59.80 3if4 s ILE 11 Cb -0.02 -3.26 0.19 0.00 0.01 0.00 0.00 42.46 39.37 3if4 s ILE 11 CO 0.01 -0.02 1.28 1.51 0.00 0.00 0.00 174.94 177.72 3if4 s ASP 12 N 1.54 3.29 0.52 3.58 1.47 -0.57 -4.88 116.67 121.61 3if4 s ASP 12 Ca 0.03 0.19 0.19 0.00 1.18 0.00 0.00 52.55 54.14 3if4 s ASP 12 Cb -0.18 -0.28 1.32 0.00 -0.34 0.00 0.00 42.92 43.44 3if4 s ASP 12 CO 0.05 -2.62 2.11 1.23 0.68 0.00 0.00 175.17 176.62 3if4 h GLY 13 N -1.50 0.00 1.07 2.12 0.00 -1.99 -0.65 103.07 102.12 3if4 h GLY 13 Ca -0.43 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.90 3if4 h GLY 13 CO 0.39 0.00 -0.19 -1.30 0.00 0.00 0.00 176.54 175.43 3if4 n THR 14 N -4.48 0.00 -0.06 4.70 -2.24 -1.26 -4.93 114.28 106.01 3if4 n THR 14 Ca 0.00 -0.04 0.00 0.00 -2.27 0.00 0.00 64.05 61.74 3if4 n THR 14 Cb 0.22 -0.05 0.00 0.00 -2.10 0.00 0.00 70.33 68.40 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 1.38 0.69 3.77 3.38 0.00 -0.25 -4.51 105.19 109.65 3if4 n GLY 15 Ca 0.11 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.94 4.03 -0.20 1.61 0.52 -1.26 -4.48 118.95 118.23 3if4 s ARG 16 Ca 0.00 1.77 -0.12 0.00 -0.52 0.00 0.00 55.73 56.87 3if4 s ARG 16 Cb 0.00 -2.62 -0.05 0.00 0.52 0.00 0.00 34.95 32.80 3if4 s ARG 16 CO 0.00 -0.32 0.21 -1.50 0.02 0.00 0.00 175.30 173.71 3if4 s ILE 17 N -1.47 5.34 -0.13 1.52 2.07 -1.26 -1.52 121.20 125.75 3if4 s ILE 17 Ca 0.58 0.34 -0.02 0.00 -1.41 0.00 0.00 60.65 60.14 3if4 s ILE 17 Cb -0.29 -3.55 -0.03 0.00 0.13 0.00 0.00 42.46 38.72 3if4 s ILE 17 CO 0.36 0.38 -0.06 -1.00 -1.91 0.00 0.00 174.94 172.71 3if4 s HIS 18 N 0.71 2.98 -0.25 3.50 3.76 0.31 -2.01 115.29 124.29 3if4 s HIS 18 Ca 0.11 -0.28 -0.00 0.00 -0.15 0.00 0.00 55.06 54.74 3if4 s HIS 18 Cb -0.13 -1.89 0.04 0.00 1.11 0.00 0.00 32.58 31.71 3if4 s HIS 18 CO 0.02 0.02 -0.08 0.08 -0.85 0.00 0.00 174.74 173.93 3if4 s VAL 19 N 0.12 2.61 -0.44 -0.90 1.01 0.14 -1.04 120.40 121.89 3if4 s VAL 19 Ca -0.02 -1.21 -0.17 0.00 0.00 0.00 0.00 61.98 60.57 3if4 s VAL 19 Cb -0.14 -2.37 0.03 0.00 0.00 0.00 0.00 36.38 33.91 3if4 s VAL 19 CO 0.03 0.15 0.47 -0.89 0.00 0.00 0.00 175.10 174.86 3if4 s THR 20 N 1.25 5.06 0.49 3.92 2.01 0.12 -0.92 115.64 127.58 3if4 s THR 20 Ca -0.02 -0.46 -0.23 0.00 0.31 0.00 0.00 61.69 61.29 3if4 s THR 20 Cb -0.17 -4.10 -0.06 0.00 0.01 0.00 0.00 72.50 68.17 3if4 s THR 20 CO -0.05 -0.52 1.29 -2.84 -0.69 0.00 0.00 174.62 171.81 3if4 s PRO 21 N 2.18 3.50 0.27 4.92 0.02 -1.26 -0.14 135.00 144.49 3if4 s PRO 21 Ca 0.12 2.09 -0.04 0.00 0.02 0.00 0.00 61.00 63.19 3if4 s PRO 21 Cb -0.18 -2.41 0.33 0.00 0.02 0.00 0.00 34.50 32.26 3if4 s PRO 21 CO 0.12 -0.86 1.93 0.78 -0.33 0.00 0.00 177.00 178.65 3if4 h GLY 22 N 1.90 1.27 0.00 0.52 0.00 -1.33 -3.41 103.07 102.01 3if4 h GLY 22 Ca -0.50 -0.51 0.00 0.00 0.00 0.00 0.00 47.33 46.32 3if4 h GLY 22 CO 0.59 0.49 0.00 -1.84 0.00 0.00 0.00 176.54 175.79 3if4 n GLU 23 N -4.38 0.84 -2.70 4.80 0.28 -1.26 -4.94 120.64 113.29 3if4 n GLU 23 Ca 0.10 0.00 -0.33 0.00 -0.16 0.00 0.00 57.16 56.77 3if4 n GLU 23 Cb 0.05 -0.42 -0.06 0.00 1.43 0.00 0.00 31.44 32.43 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 -0.83 6.78 -0.04 -1.84 0.01 -1.26 -5.07 113.70 111.44 3if4 s SER 24 Ca 0.00 1.71 0.07 0.00 1.31 0.00 0.00 55.95 59.04 3if4 s SER 24 Cb 0.00 -2.54 -0.02 0.00 0.21 0.00 0.00 66.02 63.68 3if4 s SER 24 CO 0.00 -0.47 -0.25 -1.10 0.41 0.00 0.00 173.24 171.83 3if4 s GLN 25 N -3.34 2.30 -0.47 12.44 -0.21 -1.26 -4.66 119.66 124.46 3if4 s GLN 25 Ca 0.62 -0.91 0.07 0.00 0.02 0.00 0.00 55.36 55.16 3if4 s GLN 25 Cb -0.10 -2.10 0.39 0.00 1.00 0.00 0.00 33.01 32.19 3if4 s GLN 25 CO 0.17 0.49 1.00 1.19 -2.12 0.00 0.00 175.29 176.02 3if4 n PHE 26 N 2.64 3.13 0.23 0.91 3.72 -1.26 -4.89 117.46 121.95 3if4 n PHE 26 Ca -0.17 -3.49 0.13 0.00 -0.05 0.00 0.00 57.45 53.88 3if4 n PHE 26 Cb 0.51 -0.30 0.66 0.00 -0.94 0.00 0.00 39.48 39.42 3if4 n PHE 26 CO 0.00 0.00 0.00 -1.35 -0.05 0.00 0.00 176.76 175.36 3if4 h PRO 27 N 2.81 0.00 -0.17 -1.08 0.11 -1.97 -1.38 132.00 130.33 3if4 h PRO 27 Ca 0.18 0.00 -0.06 0.00 0.11 0.00 0.00 66.00 66.23 3if4 h PRO 27 Cb 0.79 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 31.87 3if4 h PRO 27 CO 0.77 0.00 -0.14 0.66 -0.21 0.00 0.00 178.00 179.08 3if4 n TYR 28 N -2.39 0.55 0.32 0.65 4.01 -1.26 -4.68 117.16 114.35 3if4 n TYR 28 Ca -0.01 -1.28 0.21 0.00 -0.16 0.00 0.00 57.90 56.66 3if4 n TYR 28 Cb 0.08 -0.32 1.07 0.00 -0.31 0.00 0.00 39.34 39.86 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 0.93 0.00 0.00 -0.72 6.09 -1.58 -2.25 117.51 119.97 3if4 h ILE 29 Ca 0.07 -0.11 -0.03 0.00 -1.37 0.00 0.00 64.86 63.43 3if4 h ILE 29 Cb 1.31 1.08 -0.00 0.00 0.47 0.00 0.00 36.82 39.67 3if4 h ILE 29 CO 0.17 0.00 -0.13 0.10 -3.07 0.00 0.00 178.15 175.23 3if4 h TYR 30 N 0.00 0.00 0.00 2.19 -0.00 -1.84 -2.48 116.97 114.84 3if4 h TYR 30 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58.73 58.73 3if4 h TYR 30 Cb 0.11 0.00 0.00 0.00 0.00 0.00 0.00 36.73 36.84 3if4 h TYR 30 CO 0.00 0.13 0.00 0.07 -0.00 0.00 0.00 178.16 178.36 3if4 h ARG 31 N 0.00 0.00 0.00 0.10 0.11 -1.77 -1.11 114.38 111.71 3if4 h ARG 31 Ca -0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 3if4 h ARG 31 Cb 0.36 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.44 3if4 h ARG 31 CO 0.02 0.00 0.00 0.93 0.10 0.00 0.00 179.97 181.02 3if4 h GLU 32 N 0.00 0.00 -5.09 0.08 4.39 -1.64 -3.53 114.58 108.79 3if4 h GLU 32 Ca 0.00 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.70 3if4 h GLU 32 Cb 0.42 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.03 3if4 h GLU 32 CO 0.00 0.00 -1.18 0.00 -1.16 0.00 0.00 179.01 176.67 3if4 n ALA 33 N -2.06 -3.57 -2.12 3.43 0.00 -0.42 -5.10 120.51 110.66 3if4 n ALA 33 Ca -0.00 1.08 0.01 0.00 0.00 0.00 0.00 53.44 54.53 3if4 n ALA 33 Cb 0.24 -2.13 0.00 0.00 0.00 0.00 0.00 19.45 17.57 3if4 n ALA 33 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3if4 n GLU 35 N 1.00 0.00 -4.00 0.00 2.13 -1.26 -5.17 120.64 113.34 3if4 n GLU 35 Ca -0.13 -1.19 -0.36 0.00 0.66 0.00 0.00 57.16 56.14 3if4 n GLU 35 Cb 0.20 -0.33 -0.08 0.00 0.27 0.00 0.00 31.44 31.50 3if4 n GLU 35 CO 0.00 0.00 0.00 0.08 -0.41 0.00 0.00 177.13 176.80 3if4 s VAL 36 N 0.00 5.09 0.37 6.31 1.01 -1.26 -4.32 120.40 127.60 3if4 s VAL 36 Ca 0.08 0.06 0.08 0.00 0.00 0.00 0.00 61.98 62.20 3if4 s VAL 36 Cb 0.10 -3.23 -0.04 0.00 0.00 0.00 0.00 36.38 33.20 3if4 s VAL 36 CO -0.04 0.56 0.17 -0.44 0.00 0.00 0.00 175.10 175.36 3if4 s SER 37 N -0.56 4.60 -0.06 3.32 0.01 -0.73 -4.19 113.70 116.10 3if4 s SER 37 Ca 0.11 -0.89 0.05 0.00 1.31 0.00 0.00 55.95 56.54 3if4 s SER 37 Cb -0.12 -0.61 -0.01 0.00 0.21 0.00 0.00 66.02 65.49 3if4 s SER 37 CO 0.02 -0.42 -0.23 0.86 0.41 0.00 0.00 173.24 173.89 3if4 s TRP 38 N -2.50 2.22 -0.27 2.43 -0.11 -1.26 -0.98 118.94 118.47 3if4 s TRP 38 Ca 0.40 -0.67 -0.04 0.00 1.22 0.00 0.00 56.10 57.01 3if4 s TRP 38 Cb -0.00 -1.47 0.02 0.00 -1.50 0.00 0.00 33.47 30.52 3if4 s TRP 38 CO 0.23 -0.21 0.01 1.21 -4.62 0.00 0.00 176.95 173.56 3if4 s ASN 39 N -0.07 4.73 0.10 5.86 3.84 0.16 -4.98 114.94 124.58 3if4 s ASN 39 Ca -0.05 -0.84 -0.20 0.00 0.21 0.00 0.00 52.86 51.99 3if4 s ASN 39 Cb -0.13 -1.77 -0.08 0.00 -0.55 0.00 0.00 41.25 38.72 3if4 s ASN 39 CO 0.04 -0.17 1.63 -0.08 -2.79 0.00 0.00 177.10 175.73 3if4 h GLU 40 N 8.11 0.32 -0.24 0.43 4.22 -1.95 -0.02 114.58 125.45 3if4 h GLU 40 Ca -0.31 -0.06 0.06 0.00 0.08 0.00 0.00 59.36 59.13 3if4 h GLU 40 Cb 1.11 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.30 3if4 h GLU 40 CO 0.58 0.38 0.17 0.66 -2.18 0.00 0.00 179.01 178.62 3if4 h SER 41 N 0.19 0.05 -0.14 1.04 4.64 -1.97 0.13 113.55 117.49 3if4 h SER 41 Ca 0.07 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.39 3if4 h SER 41 Cb 0.18 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.26 3if4 h SER 41 CO -0.01 0.04 0.00 0.35 -0.87 0.00 0.00 176.83 176.34 3if4 n THR 42 N -4.48 1.55 -4.11 2.95 -2.24 -1.22 -5.01 114.28 101.71 3if4 n THR 42 Ca 0.02 -1.55 -0.35 0.00 -2.27 0.00 0.00 64.05 59.90 3if4 n THR 42 Cb 0.27 0.12 -0.04 0.00 -2.10 0.00 0.00 70.33 68.58 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 -0.54 -0.65 -4.69 -0.78 1.74 0.45 -4.89 116.66 107.30 3if4 n ARG 43 Ca 0.12 0.04 -0.23 0.00 -0.77 0.00 0.00 57.85 57.01 3if4 n ARG 43 Cb 0.55 -2.75 -0.15 0.00 -1.02 0.00 0.00 32.46 29.08 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 -4.00 1.78 0.36 0.55 1.04 -0.65 -3.98 113.70 108.80 3if4 s SER 44 Ca 0.20 -0.28 -0.25 0.00 0.48 0.00 0.00 55.95 56.10 3if4 s SER 44 Cb -0.11 -0.28 -0.10 0.00 0.10 0.00 0.00 66.02 65.63 3if4 s SER 44 CO 0.90 0.17 1.00 -0.76 0.98 0.00 0.00 173.24 175.52 3if4 s LEU 45 N -0.23 4.23 0.09 2.42 1.43 -0.09 -0.66 118.68 125.86 3if4 s LEU 45 Ca 0.03 1.93 -0.16 0.00 -1.03 0.00 0.00 54.13 54.91 3if4 s LEU 45 Cb -0.07 -4.12 0.03 0.00 0.03 0.00 0.00 46.19 42.06 3if4 s LEU 45 CO -0.00 -0.28 0.37 -1.38 0.23 0.00 0.00 176.35 175.29 3if4 s HIS 46 N -1.67 -0.18 0.86 0.29 -3.43 -0.15 0.25 115.29 111.27 3if4 s HIS 46 Ca 0.54 -0.06 -0.13 0.00 -0.80 0.00 0.00 55.06 54.62 3if4 s HIS 46 Cb -0.20 0.20 0.11 0.00 -1.43 0.00 0.00 32.58 31.26 3if4 s HIS 46 CO 0.25 -0.63 1.18 -1.54 -2.00 0.00 0.00 174.74 172.00 3if4 s SER 47 N -2.51 4.03 0.95 7.38 1.04 -0.85 -1.78 113.70 121.96 3if4 s SER 47 Ca 0.00 0.79 -0.13 0.00 0.48 0.00 0.00 55.95 57.08 3if4 s SER 47 Cb 0.01 -1.26 0.16 0.00 0.10 0.00 0.00 66.02 65.03 3if4 s SER 47 CO -0.08 -2.21 1.16 -2.84 0.98 0.00 0.00 173.24 170.25 3if4 s PRO 48 N -5.51 0.83 0.03 4.02 0.02 -1.26 -4.68 135.00 128.45 3if4 s PRO 48 Ca 0.64 0.16 -0.32 0.00 0.02 0.00 0.00 61.00 61.49 3if4 s PRO 48 Cb -0.11 -1.82 -0.11 0.00 0.02 0.00 0.00 34.50 32.48 3if4 s PRO 48 CO 0.51 -2.38 1.85 0.28 -0.33 0.00 0.00 177.00 176.93 3if4 n VAL 49 N -3.87 0.49 -2.29 3.83 0.31 -1.26 -4.56 118.33 110.98 3if4 n VAL 49 Ca 0.08 -0.09 -0.43 0.00 -0.01 0.00 0.00 64.34 63.90 3if4 n VAL 49 Cb 0.59 -2.00 -0.02 0.00 -0.91 0.00 0.00 33.84 31.50 3if4 n VAL 49 CO 0.00 0.00 0.00 -2.84 -1.32 0.00 0.00 176.83 172.67 3if4 s PRO 50 N 3.40 3.81 0.02 5.55 0.02 -1.26 -5.00 135.00 141.55 3if4 s PRO 50 Ca 0.87 1.36 0.01 0.00 0.02 0.00 0.00 61.00 63.26 3if4 s PRO 50 Cb -0.58 -3.96 -0.02 0.00 0.02 0.00 0.00 34.50 29.96 3if4 s PRO 50 CO 0.44 -1.26 -0.04 -0.98 -0.33 0.00 0.00 177.00 174.83 3if4 s ARG 51 N 4.48 0.36 0.38 5.54 1.70 -1.26 -5.02 118.95 125.13 3if4 s ARG 51 Ca 0.63 -0.62 -0.27 0.00 -0.47 0.00 0.00 55.73 55.00 3if4 s ARG 51 Cb -0.19 -0.01 -0.09 0.00 -0.57 0.00 0.00 34.95 34.08 3if4 s ARG 51 CO 0.27 -0.02 1.33 -2.00 -1.08 0.00 0.00 175.30 173.79 3if4 s GLU 52 N -1.41 4.11 0.01 3.89 2.12 -1.26 -4.96 118.70 121.19 3if4 s GLU 52 Ca -0.13 2.23 -0.30 0.00 0.36 0.00 0.00 54.97 57.12 3if4 s GLU 52 Cb -0.09 -2.89 -0.04 0.00 0.26 0.00 0.00 34.13 31.37 3if4 s GLU 52 CO -0.01 -0.40 1.16 -0.46 -0.54 0.00 0.00 175.26 175.01 3if4 s TRP 53 N -1.20 3.39 -0.13 5.30 -0.11 -1.26 -5.03 118.94 119.91 3if4 s TRP 53 Ca 0.54 1.35 -0.01 0.00 1.22 0.00 0.00 56.10 59.20 3if4 s TRP 53 Cb -0.40 -3.36 0.03 0.00 -1.50 0.00 0.00 33.47 28.24 3if4 s TRP 53 CO 0.52 -1.04 -0.07 0.45 -4.62 0.00 0.00 176.95 172.19 3if4 s SER 54 N 1.20 2.35 0.36 5.86 0.15 -1.26 -5.00 113.70 117.37 3if4 s SER 54 Ca 0.56 -0.40 0.04 0.00 0.70 0.00 0.00 55.95 56.85 3if4 s SER 54 Cb -0.26 -0.85 0.69 0.00 -1.71 0.00 0.00 66.02 63.90 3if4 s SER 54 CO 0.26 -0.14 1.99 1.88 1.20 0.00 0.00 173.24 178.42 3if4 h TYR 55 N 8.17 0.64 -0.12 3.44 0.05 -1.99 -1.46 116.97 125.70 3if4 h TYR 55 Ca -0.28 -0.01 -0.00 0.00 0.05 0.00 0.00 58.73 58.49 3if4 h TYR 55 Cb 1.12 -0.21 -0.01 0.00 1.01 0.00 0.00 36.73 38.65 3if4 h TYR 55 CO 0.46 0.46 0.06 0.00 -1.05 0.00 0.00 178.16 178.10 3if4 h ALA 56 N 1.61 0.15 -0.70 3.88 0.00 -1.94 0.16 119.26 122.43 3if4 h ALA 56 Ca 0.17 -0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 3if4 h ALA 56 Cb 0.04 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 3if4 h ALA 56 CO -0.03 -0.31 0.34 1.96 0.00 0.00 0.00 179.25 181.22 3if4 h GLN 57 N 0.09 1.00 -0.75 0.00 4.20 -1.93 -1.68 115.11 116.03 3if4 h GLN 57 Ca 0.04 -0.14 -0.05 0.00 0.06 0.00 0.00 58.65 58.56 3if4 h GLN 57 Cb 0.08 -0.18 -0.03 0.00 0.30 0.00 0.00 27.48 27.65 3if4 h GLN 57 CO -0.01 0.78 0.25 -1.49 -0.67 0.00 0.00 178.83 177.70 3if4 h TRP 58 N 0.97 1.18 -0.32 2.96 4.06 -1.03 0.66 115.95 124.43 3if4 h TRP 58 Ca 0.24 -0.11 0.01 0.00 2.06 0.00 0.00 58.89 61.09 3if4 h TRP 58 Cb 0.10 -0.35 -0.02 0.00 -1.00 0.00 0.00 29.16 27.90 3if4 h TRP 58 CO 0.00 0.92 0.21 1.25 -3.56 0.00 0.00 178.44 177.26 3if4 h LEU 59 N 1.11 0.36 -1.00 -4.49 6.46 -0.65 -0.18 115.31 116.91 3if4 h LEU 59 Ca 0.24 -0.01 0.03 0.00 -0.12 0.00 0.00 57.88 58.03 3if4 h LEU 59 Cb 0.28 -0.09 -0.06 0.00 -0.73 0.00 0.00 40.66 40.06 3if4 h LEU 59 CO -0.01 0.26 0.66 1.56 -0.62 0.00 0.00 178.44 180.28 3if4 h GLN 60 N 0.43 1.25 -0.60 1.25 4.20 -0.87 0.11 115.11 120.88 3if4 h GLN 60 Ca 0.12 -0.08 -0.06 0.00 0.06 0.00 0.00 58.65 58.69 3if4 h GLN 60 Cb -0.04 -0.28 -0.02 0.00 0.30 0.00 0.00 27.48 27.44 3if4 h GLN 60 CO -0.03 0.83 0.13 0.37 -0.67 0.00 0.00 178.83 179.45 3if4 h GLN 61 N 1.28 0.97 -0.54 1.46 5.75 -0.40 0.04 115.11 123.68 3if4 h GLN 61 Ca 0.39 -0.24 -0.05 0.00 -0.15 0.00 0.00 58.65 58.60 3if4 h GLN 61 Cb -0.04 -0.12 -0.02 0.00 1.07 0.00 0.00 27.48 28.37 3if4 h GLN 61 CO -0.11 0.90 0.13 0.82 -2.65 0.00 0.00 178.83 177.91 3if4 h ILE 62 N 0.88 1.24 -0.71 2.39 2.04 -0.11 -1.26 117.51 121.98 3if4 h ILE 62 Ca 0.19 -0.87 -0.03 0.00 1.00 0.00 0.00 64.86 65.14 3if4 h ILE 62 Cb 0.37 0.78 -0.03 0.00 -0.74 0.00 0.00 36.82 37.20 3if4 h ILE 62 CO 0.00 0.32 0.33 -0.26 0.00 0.00 0.00 178.15 178.54 3if4 h PHE 63 N 0.76 1.04 -0.30 1.37 -1.00 -0.58 -1.87 116.94 116.35 3if4 h PHE 63 Ca 0.17 -0.06 -0.10 0.00 2.81 0.00 0.00 57.97 60.79 3if4 h PHE 63 Cb 0.34 -0.32 -0.01 0.00 3.61 0.00 0.00 35.95 39.57 3if4 h PHE 63 CO 0.02 0.78 -0.23 0.00 -1.61 0.00 0.00 178.31 177.27 3if4 h ALA 64 N 1.16 1.05 -0.04 2.45 0.00 -0.70 -0.43 119.26 122.75 3if4 h ALA 64 Ca 0.24 -0.34 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 3if4 h ALA 64 Cb 0.14 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 17.80 3if4 h ALA 64 CO -0.03 0.57 0.00 0.00 0.00 0.00 0.00 179.25 179.80 3if4 h ALA 65 N 1.25 0.05 -0.97 0.00 0.00 -1.00 -1.32 119.26 117.27 3if4 h ALA 65 Ca 0.08 -0.16 0.06 0.00 0.00 0.00 0.00 54.91 54.88 3if4 h ALA 65 Cb 0.67 -0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.38 3if4 h ALA 65 CO 0.05 -0.29 0.63 0.00 0.00 0.00 0.00 179.25 179.64 3if4 h ALA 66 N 0.71 1.34 -0.41 0.00 0.00 -1.16 -1.86 119.26 117.89 3if4 h ALA 66 Ca 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.90 3if4 h ALA 66 Cb 0.32 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3if4 h ALA 66 CO 0.00 0.42 0.27 1.03 0.00 0.00 0.00 179.25 180.97 3if4 h SER 67 N 1.15 0.47 -0.79 0.00 0.87 -0.44 -0.75 113.55 114.06 3if4 h SER 67 Ca 0.42 -0.01 0.22 0.00 -1.23 0.00 0.00 61.79 61.18 3if4 h SER 67 Cb 0.14 -0.12 -0.04 0.00 -0.44 0.00 0.00 62.40 61.95 3if4 h SER 67 CO -0.17 0.34 0.56 -0.33 -0.53 0.00 0.00 176.83 176.70 3if4 h GLU 68 N 0.55 0.09 -0.79 2.24 4.39 -0.41 0.22 114.58 120.87 3if4 h GLU 68 Ca 0.15 -0.01 -0.28 0.00 0.34 0.00 0.00 59.36 59.56 3if4 h GLU 68 Cb -0.06 -0.02 -0.17 0.00 -0.10 0.00 0.00 28.75 28.40 3if4 h GLU 68 CO -0.03 0.06 0.35 1.04 -1.16 0.00 0.00 179.01 179.27 3if4 n GLN 69 N -4.35 3.39 -0.44 2.33 6.02 -0.38 -4.92 117.38 119.02 3if4 n GLN 69 Ca 0.16 -3.08 0.00 0.00 -0.01 0.00 0.00 57.00 54.07 3if4 n GLN 69 Cb 0.80 -2.21 0.00 0.00 1.02 0.00 0.00 30.24 29.85 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 -0.39 0.74 3.19 1.08 0.00 0.07 -5.04 105.19 104.83 3if4 n GLY 70 Ca 0.45 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 46.14 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 -2.59 2.30 -0.56 1.61 1.01 -0.64 -4.98 120.40 116.54 3if4 s VAL 71 Ca 0.00 -0.89 -0.17 0.00 0.00 0.00 0.00 61.98 60.92 3if4 s VAL 71 Cb 0.00 -1.95 0.12 0.00 0.00 0.00 0.00 36.38 34.54 3if4 s VAL 71 CO 0.00 0.53 0.60 -0.75 0.00 0.00 0.00 175.10 175.48 3if4 s LYS 72 N 0.98 3.02 0.11 2.72 2.36 -1.26 -2.00 119.74 125.67 3if4 s LYS 72 Ca -0.03 -1.50 -0.29 0.00 -2.55 0.00 0.00 55.97 51.60 3if4 s LYS 72 Cb -0.15 -4.28 -0.06 0.00 -1.05 0.00 0.00 37.83 32.29 3if4 s LYS 72 CO -0.04 -1.43 0.91 -0.51 1.55 0.00 0.00 175.35 175.83 3if4 s LEU 73 N 2.15 4.51 0.02 5.43 1.43 -1.26 -5.05 118.68 125.91 3if4 s LEU 73 Ca 0.07 1.74 0.03 0.00 -1.03 0.00 0.00 54.13 54.95 3if4 s LEU 73 Cb -0.27 -3.51 -0.02 0.00 0.03 0.00 0.00 46.19 42.42 3if4 s LEU 73 CO 0.05 -0.02 -0.11 0.68 0.23 0.00 0.00 176.35 177.19 3if4 s VAL 74 N -0.18 0.82 0.59 -1.59 -7.23 -1.26 -5.07 120.40 106.48 3if4 s VAL 74 Ca 0.44 -0.80 -0.16 0.00 -1.81 0.00 0.00 61.98 59.66 3if4 s VAL 74 Cb -0.23 -0.76 -0.04 0.00 0.56 0.00 0.00 36.38 35.91 3if4 s VAL 74 CO 0.29 -0.02 1.05 -0.76 -0.31 0.00 0.00 175.10 175.34 3if4 s LEU 75 N -0.92 3.49 0.23 1.32 1.43 -1.26 -5.07 118.68 117.91 3if4 s LEU 75 Ca -0.00 1.78 0.01 0.00 -1.03 0.00 0.00 54.13 54.88 3if4 s LEU 75 Cb -0.07 -4.53 -0.04 0.00 0.03 0.00 0.00 46.19 41.59 3if4 s LEU 75 CO 0.01 -1.11 0.16 -0.83 0.23 0.00 0.00 176.35 174.81 3if4 s GLY 76 N -2.87 1.65 0.55 -3.19 0.00 -1.26 -5.03 107.32 97.17 3if4 s GLY 76 Ca 0.63 -1.79 0.31 0.00 0.00 0.00 0.00 44.72 43.87 3if4 s GLY 76 CO 0.37 -1.42 2.11 -2.55 0.00 0.00 0.00 173.10 171.62 3if4 h PRO 77 N 2.51 0.00 -0.14 2.90 0.11 -2.06 -2.74 132.00 132.58 3if4 h PRO 77 Ca -0.33 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.78 3if4 h PRO 77 Cb 1.25 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.36 3if4 h PRO 77 CO 0.49 0.08 0.00 0.09 -0.21 0.00 0.00 178.00 178.45 3if4 n ASN 78 N -3.49 2.59 -4.69 -2.05 5.03 -1.26 -4.99 115.26 106.40 3if4 n ASN 78 Ca -0.02 -1.75 -0.44 0.00 0.87 0.00 0.00 54.58 53.24 3if4 n ASN 78 Cb 0.21 -0.08 -0.04 0.00 -1.02 0.00 0.00 39.78 38.86 3if4 n ASN 78 CO 0.00 0.00 0.00 0.41 -1.83 0.00 0.00 177.26 175.84 3if4 n THR 79 N 0.92 0.09 -2.90 3.41 -1.04 -1.04 -4.95 114.28 108.77 3if4 n THR 79 Ca 0.11 -0.02 -0.40 0.00 -2.04 0.00 0.00 64.05 61.70 3if4 n THR 79 Cb 0.43 -1.70 -0.05 0.00 -1.82 0.00 0.00 70.33 67.19 3if4 n THR 79 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 3if4 s ARG 80 N 0.87 4.62 -0.33 -2.82 0.52 -1.26 -4.97 118.95 115.58 3if4 s ARG 80 Ca 0.76 1.24 -0.04 0.00 -0.52 0.00 0.00 55.73 57.17 3if4 s ARG 80 Cb -0.61 -3.31 0.05 0.00 0.52 0.00 0.00 34.95 31.60 3if4 s ARG 80 CO 0.37 0.42 0.07 -1.58 0.02 0.00 0.00 175.30 174.60 3if4 s TRP 81 N -0.65 3.29 -0.21 -0.53 0.52 -1.26 -5.09 118.94 115.02 3if4 s TRP 81 Ca 0.39 -1.74 -0.04 0.00 0.02 0.00 0.00 56.10 54.73 3if4 s TRP 81 Cb -0.23 -2.31 -0.01 0.00 -1.15 0.00 0.00 33.47 29.77 3if4 s TRP 81 CO 0.27 -0.79 -0.04 0.08 0.02 0.00 0.00 176.95 176.48 3if4 s VAL 82 N 1.30 3.40 -1.52 4.03 1.01 -1.26 -4.56 120.40 122.80 3if4 s VAL 82 Ca -0.02 -0.49 -0.14 0.00 0.00 0.00 0.00 61.98 61.33 3if4 s VAL 82 Cb -0.20 -2.54 0.09 0.00 0.00 0.00 0.00 36.38 33.73 3if4 s VAL 82 CO 0.00 0.43 0.85 -3.20 0.00 0.00 0.00 175.10 173.18 3if4 n ASN 83 N 4.70 -4.48 -4.26 3.32 5.15 -1.26 -4.98 115.26 113.46 3if4 n ASN 83 Ca -0.18 -0.73 -0.34 0.00 -0.60 0.00 0.00 54.58 52.73 3if4 n ASN 83 Cb 0.51 -3.61 -0.15 0.00 -0.53 0.00 0.00 39.78 36.01 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 -3.22 3.00 0.47 3.44 1.01 -1.26 -5.11 120.40 118.73 3if4 s VAL 84 Ca 0.62 -0.62 -0.24 0.00 0.00 0.00 0.00 61.98 61.74 3if4 s VAL 84 Cb -0.32 -2.34 -0.07 0.00 0.00 0.00 0.00 36.38 33.65 3if4 s VAL 84 CO 0.77 0.46 1.38 -2.84 0.00 0.00 0.00 175.10 174.86 3if4 s PRO 85 N 1.41 3.57 0.14 2.72 0.02 -1.26 -4.77 135.00 136.82 3if4 s PRO 85 Ca 0.05 2.30 -0.27 0.00 0.02 0.00 0.00 61.00 63.10 3if4 s PRO 85 Cb -0.14 -2.54 -0.06 0.00 0.02 0.00 0.00 34.50 31.78 3if4 s PRO 85 CO -0.06 -0.87 1.40 0.09 -0.33 0.00 0.00 177.00 177.23 3if4 n ASN 86 N -0.41 -0.92 -0.28 2.53 5.03 -1.26 -1.04 115.26 118.91 3if4 n ASN 86 Ca 0.07 1.61 0.08 0.00 0.87 0.00 0.00 54.58 57.21 3if4 n ASN 86 Cb 0.43 -0.23 0.24 0.00 -1.02 0.00 0.00 39.78 39.20 3if4 n ASN 86 CO 0.00 0.00 0.00 -0.33 -1.83 0.00 0.00 177.26 175.10 3if4 h GLU 87 N 0.00 0.45 -0.10 3.52 3.07 -2.02 0.10 114.58 119.60 3if4 h GLU 87 Ca 0.14 -0.03 -0.12 0.00 -0.50 0.00 0.00 59.36 58.85 3if4 h GLU 87 Cb 0.36 -0.10 -0.01 0.00 -0.84 0.00 0.00 28.75 28.15 3if4 h GLU 87 CO -0.82 0.30 -0.48 1.25 -1.40 0.00 0.00 179.01 177.86 3if4 h LEU 88 N 0.47 0.28 -0.81 1.33 5.85 -1.45 -2.97 115.31 118.00 3if4 h LEU 88 Ca 0.48 -0.13 -0.01 0.00 0.84 0.00 0.00 57.88 59.05 3if4 h LEU 88 Cb 0.79 -0.08 -0.04 0.00 0.37 0.00 0.00 40.66 41.70 3if4 h LEU 88 CO -0.44 0.72 0.47 -0.09 -0.34 0.00 0.00 178.44 178.75 3if4 h ARG 89 N 0.21 1.12 -0.13 1.25 2.43 -0.06 0.11 114.38 119.31 3if4 h ARG 89 Ca 0.01 -0.12 -0.01 0.00 -0.81 0.00 0.00 59.98 59.06 3if4 h ARG 89 Cb 0.93 -0.23 -0.01 0.00 -0.42 0.00 0.00 29.97 30.25 3if4 h ARG 89 CO 0.08 0.81 0.05 0.00 -1.51 0.00 0.00 179.97 179.39 3if4 h ALA 90 N 1.25 0.16 -0.24 2.80 0.00 -1.38 -0.87 119.26 120.98 3if4 h ALA 90 Ca 0.29 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.09 3if4 h ALA 90 Cb -0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3if4 h ALA 90 CO -0.05 -0.24 0.12 1.49 0.00 0.00 0.00 179.25 180.57 3if4 h GLU 91 N 0.04 0.34 -0.41 0.00 4.81 -1.32 -1.24 114.58 116.79 3if4 h GLU 91 Ca 0.04 -0.05 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 3if4 h GLU 91 Cb 0.18 -0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.48 3if4 h GLU 91 CO -0.00 0.34 0.14 -0.07 -0.73 0.00 0.00 179.01 178.69 3if4 h LEU 92 N 0.26 0.54 -0.53 1.64 3.38 -0.79 -1.22 115.31 118.60 3if4 h LEU 92 Ca 0.08 -0.06 -0.04 0.00 0.09 0.00 0.00 57.88 57.95 3if4 h LEU 92 Cb 0.11 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.70 3if4 h LEU 92 CO -0.01 0.51 0.19 0.74 0.09 0.00 0.00 178.44 179.96 3if4 h THR 93 N 0.59 1.22 -0.25 0.22 2.02 -0.57 -1.11 112.91 115.03 3if4 h THR 93 Ca 0.14 -0.73 -0.08 0.00 0.77 0.00 0.00 66.41 66.52 3if4 h THR 93 Cb 0.16 0.71 -0.01 0.00 -1.74 0.00 0.00 68.15 67.27 3if4 h THR 93 CO -0.01 0.27 -0.18 0.45 0.37 0.00 0.00 175.52 176.42 3if4 h HIS 94 N 0.71 0.49 -0.10 3.16 3.86 -0.77 -2.41 115.15 120.10 3if4 h HIS 94 Ca 0.17 -0.08 -0.12 0.00 -1.16 0.00 0.00 60.37 59.18 3if4 h HIS 94 Cb 0.24 -0.13 -0.01 0.00 1.06 0.00 0.00 27.41 28.57 3if4 h HIS 94 CO 0.01 0.61 -0.49 0.00 0.86 0.00 0.00 177.93 178.92 3if4 h ALA 95 N 1.41 0.99 -0.37 2.45 0.00 -0.82 -1.65 119.26 121.27 3if4 h ALA 95 Ca 0.07 -0.47 -0.11 0.00 0.00 0.00 0.00 54.91 54.40 3if4 h ALA 95 Cb 0.55 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 3if4 h ALA 95 CO 0.04 0.65 -0.21 0.00 0.00 0.00 0.00 179.25 179.72 3if4 h ALA 96 N 1.29 0.94 -0.05 0.00 0.00 -0.92 -3.31 119.26 117.20 3if4 h ALA 96 Ca 0.01 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.56 3if4 h ALA 96 Cb 0.94 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.58 3if4 h ALA 96 CO 0.08 0.61 0.00 0.00 0.00 0.00 0.00 179.25 179.94 3if4 n ALA 97 N -2.50 -0.39 0.00 0.00 0.00 -0.93 -4.96 120.51 111.74 3if4 n ALA 97 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3if4 n ALA 97 Cb 0.42 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.87 3if4 n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50