#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 -4.26 3.63 1.08 0.00 -1.26 -5.23 105.19 99.16 3if4 n GLY 0 Ca 0.00 1.49 -0.04 0.00 0.00 0.00 0.00 46.02 47.47 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 -0.54 0.51 0.41 1.61 2.20 -1.26 -5.27 119.74 117.40 3if4 s LYS 2 Ca -0.24 0.90 -0.20 0.00 -0.36 0.00 0.00 55.97 56.08 3if4 s LYS 2 Cb 0.02 0.14 -0.10 0.00 -1.51 0.00 0.00 37.83 36.37 3if4 s LYS 2 CO 0.64 -0.11 0.91 -0.65 -0.36 0.00 0.00 175.35 175.78 3if4 s GLN 3 N 1.54 4.17 -0.28 4.03 -0.21 -1.26 -5.07 119.66 122.59 3if4 s GLN 3 Ca -0.09 1.02 -0.18 0.00 0.02 0.00 0.00 55.36 56.12 3if4 s GLN 3 Cb -0.04 -2.23 0.08 0.00 1.00 0.00 0.00 33.01 31.81 3if4 s GLN 3 CO -0.17 0.00 0.69 -2.00 -2.12 0.00 0.00 175.29 171.70 3if4 s GLU 4 N -3.17 0.74 0.43 2.91 2.12 -1.26 -5.15 118.70 115.33 3if4 s GLU 4 Ca 0.60 1.17 -0.25 0.00 0.36 0.00 0.00 54.97 56.85 3if4 s GLU 4 Cb -0.09 0.21 -0.08 0.00 0.26 0.00 0.00 34.13 34.43 3if4 s GLU 4 CO 0.15 -0.14 1.25 -0.06 -0.54 0.00 0.00 175.26 175.91 3if4 s PHE 5 N 1.32 2.83 -0.15 5.30 0.08 -1.26 -4.87 117.98 121.23 3if4 s PHE 5 Ca -0.07 1.47 -0.25 0.00 0.12 0.00 0.00 56.93 58.19 3if4 s PHE 5 Cb -0.05 -3.55 -0.02 0.00 -0.57 0.00 0.00 43.02 38.83 3if4 s PHE 5 CO -0.15 -1.87 0.81 0.08 -0.10 0.00 0.00 175.22 173.99 3if4 s VAL 6 N -1.37 4.91 0.10 -0.44 1.01 -1.26 -0.78 120.40 122.58 3if4 s VAL 6 Ca 0.60 1.60 0.04 0.00 0.00 0.00 0.00 61.98 64.22 3if4 s VAL 6 Cb -0.34 -4.12 -0.23 0.00 0.00 0.00 0.00 36.38 31.69 3if4 s VAL 6 CO 0.43 0.07 1.22 0.00 0.00 0.00 0.00 175.10 176.83 3if4 h ALA 7 N 7.23 0.29 -2.15 5.51 0.00 -1.20 -3.46 119.26 125.49 3if4 h ALA 7 Ca -0.32 -0.92 -0.06 0.00 0.00 0.00 0.00 54.91 53.61 3if4 h ALA 7 Cb 1.15 -0.10 -0.21 0.00 0.00 0.00 0.00 17.79 18.63 3if4 h ALA 7 CO 0.82 1.19 0.06 0.00 0.00 0.00 0.00 179.25 181.32 3if4 s ALA 8 N -2.69 -1.60 -0.16 0.00 0.00 -1.16 -5.00 121.76 111.14 3if4 s ALA 8 Ca -0.01 1.66 0.00 0.00 0.00 0.00 0.00 51.96 53.61 3if4 s ALA 8 Cb 0.09 -0.79 0.00 0.00 0.00 0.00 0.00 23.12 22.42 3if4 s ALA 8 CO 0.84 -0.32 -0.16 0.42 0.00 0.00 0.00 175.76 176.54 3if4 s ILE 9 N -0.05 2.58 0.00 0.00 -1.09 -1.26 -1.09 121.20 120.29 3if4 s ILE 9 Ca -0.03 -0.79 0.04 0.00 -2.23 0.00 0.00 60.65 57.64 3if4 s ILE 9 Cb -0.04 -2.09 -0.01 0.00 -1.58 0.00 0.00 42.46 38.74 3if4 s ILE 9 CO 0.03 0.51 -0.13 -0.70 -1.23 0.00 0.00 174.94 173.43 3if4 s GLU 10 N 0.92 0.98 -0.30 2.79 2.12 -0.37 -4.98 118.70 119.87 3if4 s GLU 10 Ca -0.03 -0.53 -0.09 0.00 0.36 0.00 0.00 54.97 54.68 3if4 s GLU 10 Cb -0.15 -0.96 -0.01 0.00 0.26 0.00 0.00 34.13 33.27 3if4 s GLU 10 CO -0.02 0.26 0.14 0.42 -0.54 0.00 0.00 175.26 175.51 3if4 s ILE 11 N -0.45 4.52 0.97 -3.70 1.01 -1.26 0.88 121.20 123.17 3if4 s ILE 11 Ca 0.04 -0.41 -0.15 0.00 0.00 0.00 0.00 60.65 60.13 3if4 s ILE 11 Cb -0.06 -3.28 0.22 0.00 0.01 0.00 0.00 42.46 39.35 3if4 s ILE 11 CO -0.00 0.10 1.32 1.51 0.00 0.00 0.00 174.94 177.88 3if4 s ASP 12 N 1.60 2.98 0.46 3.58 1.47 0.29 -4.85 116.67 122.19 3if4 s ASP 12 Ca 0.05 0.13 0.13 0.00 1.18 0.00 0.00 52.55 54.04 3if4 s ASP 12 Cb -0.17 -0.12 1.07 0.00 -0.34 0.00 0.00 42.92 43.36 3if4 s ASP 12 CO 0.06 -2.81 2.05 1.23 0.68 0.00 0.00 175.17 176.38 3if4 h GLY 13 N -1.66 0.37 -1.01 2.12 0.00 -1.99 0.12 103.07 101.02 3if4 h GLY 13 Ca -0.43 -0.13 0.00 0.00 0.00 0.00 0.00 47.33 46.77 3if4 h GLY 13 CO 0.33 0.10 0.00 -1.30 0.00 0.00 0.00 176.54 175.68 3if4 n THR 14 N -4.48 0.30 -0.85 4.70 -2.24 -1.26 -4.91 114.28 105.54 3if4 n THR 14 Ca 0.04 -0.40 0.00 0.00 -2.27 0.00 0.00 64.05 61.42 3if4 n THR 14 Cb 0.21 0.35 0.00 0.00 -2.10 0.00 0.00 70.33 68.79 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 1.13 0.57 3.75 3.38 0.00 0.43 -4.40 105.19 110.05 3if4 n GLY 15 Ca 0.15 -0.04 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 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 -0.22 4.64 -0.16 1.61 0.52 -1.26 -4.46 118.95 119.63 3if4 s ARG 16 Ca 0.00 1.75 -0.17 0.00 -0.52 0.00 0.00 55.73 56.79 3if4 s ARG 16 Cb 0.00 -3.23 -0.04 0.00 0.52 0.00 0.00 34.95 32.20 3if4 s ARG 16 CO 0.00 0.18 0.43 -1.50 0.02 0.00 0.00 175.30 174.43 3if4 s ILE 17 N -0.80 5.20 -0.09 1.52 2.07 -1.26 -0.55 121.20 127.29 3if4 s ILE 17 Ca 0.46 0.82 0.01 0.00 -1.41 0.00 0.00 60.65 60.53 3if4 s ILE 17 Cb -0.31 -3.77 -0.02 0.00 0.13 0.00 0.00 42.46 38.50 3if4 s ILE 17 CO 0.38 0.30 -0.12 -1.00 -1.91 0.00 0.00 174.94 172.59 3if4 s HIS 18 N 0.90 2.80 -0.27 3.50 3.76 0.25 -1.62 115.29 124.62 3if4 s HIS 18 Ca 0.22 -0.32 -0.02 0.00 -0.15 0.00 0.00 55.06 54.80 3if4 s HIS 18 Cb -0.15 -1.75 0.03 0.00 1.11 0.00 0.00 32.58 31.83 3if4 s HIS 18 CO 0.08 0.05 -0.03 0.08 -0.85 0.00 0.00 174.74 174.07 3if4 s VAL 19 N -0.26 2.98 -0.39 -0.90 1.01 0.26 -1.23 120.40 121.86 3if4 s VAL 19 Ca 0.02 -1.10 -0.19 0.00 0.00 0.00 0.00 61.98 60.70 3if4 s VAL 19 Cb -0.13 -2.57 0.01 0.00 0.00 0.00 0.00 36.38 33.69 3if4 s VAL 19 CO 0.03 0.10 0.58 -0.89 0.00 0.00 0.00 175.10 174.92 3if4 s THR 20 N 1.32 4.93 0.59 3.92 2.01 -0.25 -1.18 115.64 126.97 3if4 s THR 20 Ca -0.01 0.23 -0.18 0.00 0.31 0.00 0.00 61.69 62.03 3if4 s THR 20 Cb -0.18 -4.09 -0.03 0.00 0.01 0.00 0.00 72.50 68.21 3if4 s THR 20 CO -0.03 -0.40 1.18 -2.84 -0.69 0.00 0.00 174.62 171.84 3if4 s PRO 21 N 2.59 3.00 0.18 4.92 0.02 -1.26 -0.81 135.00 143.64 3if4 s PRO 21 Ca 0.21 1.75 -0.12 0.00 0.02 0.00 0.00 61.00 62.85 3if4 s PRO 21 Cb -0.15 -1.94 0.08 0.00 0.02 0.00 0.00 34.50 32.51 3if4 s PRO 21 CO 0.16 -1.16 1.79 0.78 -0.33 0.00 0.00 177.00 178.23 3if4 h GLY 22 N 0.83 0.90 0.00 0.52 0.00 -1.28 -3.41 103.07 100.63 3if4 h GLY 22 Ca -0.50 -0.41 0.00 0.00 0.00 0.00 0.00 47.33 46.42 3if4 h GLY 22 CO 0.55 0.40 -0.02 -1.84 0.00 0.00 0.00 176.54 175.63 3if4 n GLU 23 N -4.57 3.44 -3.37 4.80 0.28 -1.26 -4.95 120.64 115.01 3if4 n GLU 23 Ca 0.04 0.00 -0.26 0.00 -0.16 0.00 0.00 57.16 56.78 3if4 n GLU 23 Cb 0.09 -0.51 -0.02 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 -0.46 6.36 0.21 -1.84 0.01 -1.26 -5.11 113.70 111.61 3if4 s SER 24 Ca 0.00 0.57 0.10 0.00 1.31 0.00 0.00 55.95 57.93 3if4 s SER 24 Cb 0.00 -2.08 -0.04 0.00 0.21 0.00 0.00 66.02 64.11 3if4 s SER 24 CO 0.00 -0.23 -0.13 0.00 0.41 0.00 0.00 173.24 173.29 3if4 s GLN 25 N -3.90 1.93 -0.42 12.44 -2.07 -1.26 -4.66 119.66 121.71 3if4 s GLN 25 Ca 0.42 -1.43 0.10 0.00 -1.82 0.00 0.00 55.36 52.63 3if4 s GLN 25 Cb -0.10 -2.03 0.35 0.00 -1.09 0.00 0.00 33.01 30.14 3if4 s GLN 25 CO 0.33 0.40 0.80 1.19 -1.32 0.00 0.00 175.29 176.69 3if4 n PHE 26 N -0.18 1.24 0.30 9.60 3.01 -1.26 -4.94 117.46 125.23 3if4 n PHE 26 Ca -0.09 -3.79 0.15 0.00 1.01 0.00 0.00 57.45 54.73 3if4 n PHE 26 Cb 0.57 -0.43 0.91 0.00 -0.01 0.00 0.00 39.48 40.52 3if4 n PHE 26 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 3if4 h PRO 27 N 2.99 0.00 -0.51 -1.08 0.13 -1.98 -0.97 132.00 130.58 3if4 h PRO 27 Ca 0.10 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.23 3if4 h PRO 27 Cb 0.87 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.00 3if4 h PRO 27 CO 0.58 0.02 0.00 0.66 -0.23 0.00 0.00 178.00 179.03 3if4 n TYR 28 N -3.76 1.72 0.15 1.56 4.01 -1.26 -4.60 117.16 114.98 3if4 n TYR 28 Ca -0.03 -0.74 0.12 0.00 -0.16 0.00 0.00 57.90 57.09 3if4 n TYR 28 Cb 0.10 -0.42 0.64 0.00 -0.31 0.00 0.00 39.34 39.35 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 3.48 0.91 -0.44 -0.72 6.09 -1.51 0.10 117.51 125.43 3if4 h ILE 29 Ca 0.00 -0.01 0.09 0.00 -1.37 0.00 0.00 64.86 63.57 3if4 h ILE 29 Cb 1.77 0.87 -0.02 0.00 0.47 0.00 0.00 36.82 39.91 3if4 h ILE 29 CO 0.39 0.01 0.30 0.10 -3.07 0.00 0.00 178.15 175.88 3if4 h TYR 30 N 0.04 0.18 0.00 2.19 -0.00 -1.82 -1.36 116.97 116.20 3if4 h TYR 30 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 58.73 58.83 3if4 h TYR 30 Cb 0.35 -0.06 0.00 0.00 0.00 0.00 0.00 36.73 37.02 3if4 h TYR 30 CO -0.00 0.09 0.00 0.54 -0.00 0.00 0.00 178.16 178.79 3if4 n ARG 31 N -4.45 0.00 0.04 0.10 1.74 0.02 -0.36 116.66 113.75 3if4 n ARG 31 Ca 0.07 0.38 0.13 0.00 -0.77 0.00 0.00 57.85 57.65 3if4 n ARG 31 Cb 0.39 -1.50 0.52 0.00 -1.02 0.00 0.00 32.46 30.85 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 0.09 -2.88 5.56 -0.58 -0.51 -5.17 120.64 115.64 3if4 n GLU 32 Ca 0.02 0.11 -0.01 0.00 -0.42 0.00 0.00 57.16 56.86 3if4 n GLU 32 Cb 0.08 -1.61 -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 -1.60 -2.87 -2.09 0.62 0.00 0.52 -5.08 120.51 110.00 3if4 n ALA 33 Ca 0.06 0.51 0.02 0.00 0.00 0.00 0.00 53.44 54.04 3if4 n ALA 33 Cb 0.35 -1.21 0.03 0.00 0.00 0.00 0.00 19.45 18.61 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 1.13 0.17 -4.06 0.00 -0.58 -1.26 -5.18 120.64 110.86 3if4 n GLU 35 Ca -0.05 -1.59 -0.35 0.00 -0.42 0.00 0.00 57.16 54.75 3if4 n GLU 35 Cb 0.23 -0.45 -0.07 0.00 -0.57 0.00 0.00 31.44 30.59 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 -0.37 5.01 0.25 2.62 1.01 -1.26 -4.48 120.40 123.18 3if4 s VAL 36 Ca 0.16 -0.09 0.08 0.00 0.00 0.00 0.00 61.98 62.14 3if4 s VAL 36 Cb 0.18 -3.21 -0.05 0.00 0.00 0.00 0.00 36.38 33.30 3if4 s VAL 36 CO -0.06 0.53 -0.11 -0.44 0.00 0.00 0.00 175.10 175.01 3if4 s SER 37 N -1.24 2.82 -0.19 3.32 0.01 -0.95 -3.90 113.70 113.57 3if4 s SER 37 Ca 0.18 -1.10 0.01 0.00 1.31 0.00 0.00 55.95 56.35 3if4 s SER 37 Cb -0.12 -0.18 0.02 0.00 0.21 0.00 0.00 66.02 65.95 3if4 s SER 37 CO 0.07 -0.21 -0.18 0.86 0.41 0.00 0.00 173.24 174.18 3if4 s TRP 38 N -2.92 2.81 -0.46 2.43 -0.11 -1.26 -1.10 118.94 118.33 3if4 s TRP 38 Ca 0.27 -1.62 -0.16 0.00 1.22 0.00 0.00 56.10 55.81 3if4 s TRP 38 Cb 0.01 -1.93 0.06 0.00 -1.50 0.00 0.00 33.47 30.10 3if4 s TRP 38 CO 0.10 -0.79 0.40 1.21 -4.62 0.00 0.00 176.95 173.25 3if4 s ASN 39 N 1.30 6.15 0.13 5.86 3.04 0.84 -4.95 114.94 127.30 3if4 s ASN 39 Ca 0.05 -1.18 -0.22 0.00 0.04 0.00 0.00 52.86 51.54 3if4 s ASN 39 Cb -0.13 -2.19 -0.04 0.00 -1.54 0.00 0.00 41.25 37.35 3if4 s ASN 39 CO -0.12 -0.63 1.68 -0.08 -3.04 0.00 0.00 177.10 174.91 3if4 h GLU 40 N 8.76 -0.13 -0.84 0.43 4.57 -1.96 0.22 114.58 125.62 3if4 h GLU 40 Ca -0.28 0.01 -0.00 0.00 -1.18 0.00 0.00 59.36 57.91 3if4 h GLU 40 Cb 1.11 0.03 -0.04 0.00 -0.16 0.00 0.00 28.75 29.69 3if4 h GLU 40 CO 0.86 -0.09 0.52 0.66 -1.18 0.00 0.00 179.01 179.78 3if4 h SER 41 N -0.14 0.99 -0.06 1.04 4.64 -1.98 -1.21 113.55 116.84 3if4 h SER 41 Ca 0.08 -0.05 0.00 0.00 -0.47 0.00 0.00 61.79 61.36 3if4 h SER 41 Cb 0.26 -0.25 0.00 0.00 -0.31 0.00 0.00 62.40 62.10 3if4 h SER 41 CO -0.20 0.75 0.00 0.35 -0.87 0.00 0.00 176.83 176.86 3if4 n THR 42 N -4.38 0.05 -3.77 2.95 -2.24 -1.14 -4.97 114.28 100.78 3if4 n THR 42 Ca 0.09 -0.43 -0.22 0.00 -2.27 0.00 0.00 64.05 61.22 3if4 n THR 42 Cb 0.05 1.07 0.02 0.00 -2.10 0.00 0.00 70.33 69.37 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 0.92 -4.53 -4.25 -0.78 5.12 0.70 -4.93 116.66 108.91 3if4 n ARG 43 Ca 0.16 0.57 -0.17 0.00 -1.93 0.00 0.00 57.85 56.48 3if4 n ARG 43 Cb 0.51 -5.03 -0.14 0.00 -1.16 0.00 0.00 32.46 26.64 3if4 n ARG 43 CO 0.00 0.00 0.00 -1.54 -1.93 0.00 0.00 177.63 174.16 3if4 s SER 44 N -4.34 0.91 0.21 0.55 1.04 -0.85 -4.14 113.70 107.08 3if4 s SER 44 Ca 0.02 -0.20 -0.30 0.00 0.48 0.00 0.00 55.95 55.95 3if4 s SER 44 Cb -0.01 -0.08 -0.08 0.00 0.10 0.00 0.00 66.02 65.95 3if4 s SER 44 CO 0.83 0.05 0.94 -0.76 0.98 0.00 0.00 173.24 175.28 3if4 s LEU 45 N -0.39 4.61 0.08 2.42 1.43 -0.33 -0.11 118.68 126.40 3if4 s LEU 45 Ca 0.01 1.91 -0.13 0.00 -1.03 0.00 0.00 54.13 54.89 3if4 s LEU 45 Cb -0.04 -3.59 0.02 0.00 0.03 0.00 0.00 46.19 42.60 3if4 s LEU 45 CO -0.00 0.11 0.29 -1.38 0.23 0.00 0.00 176.35 175.60 3if4 s HIS 46 N -0.92 -0.04 0.84 0.29 -3.43 -0.26 0.88 115.29 112.66 3if4 s HIS 46 Ca 0.42 -0.25 -0.12 0.00 -0.80 0.00 0.00 55.06 54.31 3if4 s HIS 46 Cb -0.25 0.08 0.12 0.00 -1.43 0.00 0.00 32.58 31.10 3if4 s HIS 46 CO 0.31 -0.57 1.20 -1.54 -2.00 0.00 0.00 174.74 172.14 3if4 s SER 47 N -2.54 4.09 1.12 7.38 1.04 -0.64 -2.24 113.70 121.91 3if4 s SER 47 Ca 0.01 0.53 -0.18 0.00 0.48 0.00 0.00 55.95 56.79 3if4 s SER 47 Cb 0.02 -0.90 0.25 0.00 0.10 0.00 0.00 66.02 65.50 3if4 s SER 47 CO -0.08 -2.13 1.18 -2.84 0.98 0.00 0.00 173.24 170.34 3if4 s PRO 48 N -5.62 -0.55 0.27 4.02 0.02 -1.26 -4.64 135.00 127.24 3if4 s PRO 48 Ca 0.66 -0.15 -0.30 0.00 0.02 0.00 0.00 61.00 61.23 3if4 s PRO 48 Cb -0.08 -1.68 -0.10 0.00 0.02 0.00 0.00 34.50 32.65 3if4 s PRO 48 CO 0.50 -3.25 1.41 0.08 -0.33 0.00 0.00 177.00 175.41 3if4 s VAL 49 N -3.29 2.67 -0.06 3.83 1.01 -1.26 -4.54 120.40 118.76 3if4 s VAL 49 Ca 0.72 0.59 -0.34 0.00 0.00 0.00 0.00 61.98 62.94 3if4 s VAL 49 Cb -0.08 -3.37 -0.12 0.00 0.00 0.00 0.00 36.38 32.81 3if4 s VAL 49 CO 0.55 0.11 1.87 -2.65 0.00 0.00 0.00 175.10 174.97 3if4 n PRO 50 N 1.94 2.25 -4.09 2.72 -0.02 -1.26 -4.97 135.00 131.57 3if4 n PRO 50 Ca 0.05 0.82 -0.33 0.00 -2.02 0.00 0.00 63.50 62.03 3if4 n PRO 50 Cb 0.41 -2.67 -0.16 0.00 -0.02 0.00 0.00 33.50 31.06 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 3.85 2.75 -0.44 -0.52 3.52 -1.26 -5.05 118.95 121.80 3if4 s ARG 51 Ca 0.91 -1.00 0.03 0.00 -0.13 0.00 0.00 55.73 55.54 3if4 s ARG 51 Cb -0.67 -2.70 0.16 0.00 -1.56 0.00 0.00 34.95 30.18 3if4 s ARG 51 CO 0.50 -0.33 0.31 -2.00 -0.81 0.00 0.00 175.30 172.96 3if4 s GLU 52 N 1.23 1.11 -0.04 5.12 2.12 -1.26 -5.13 118.70 121.86 3if4 s GLU 52 Ca 0.00 -2.08 0.00 0.00 0.36 0.00 0.00 54.97 53.26 3if4 s GLU 52 Cb -0.15 -1.85 -0.03 0.00 0.26 0.00 0.00 34.13 32.35 3if4 s GLU 52 CO -0.10 -1.29 -0.01 -1.58 -0.54 0.00 0.00 175.26 171.75 3if4 s TRP 53 N 0.15 3.09 0.91 5.30 0.51 -1.26 -5.11 118.94 122.52 3if4 s TRP 53 Ca 0.25 0.12 -0.12 0.00 -2.12 0.00 0.00 56.10 54.23 3if4 s TRP 53 Cb -0.09 -1.72 0.13 0.00 -0.81 0.00 0.00 33.47 30.98 3if4 s TRP 53 CO -0.11 0.45 1.12 -1.54 -0.51 0.00 0.00 176.95 176.37 3if4 s SER 54 N -1.22 3.53 0.29 2.95 1.04 -1.26 -4.83 113.70 114.20 3if4 s SER 54 Ca 0.16 1.08 -0.01 0.00 0.48 0.00 0.00 55.95 57.66 3if4 s SER 54 Cb -0.11 -1.70 0.46 0.00 0.10 0.00 0.00 66.02 64.76 3if4 s SER 54 CO 0.06 -2.55 1.94 1.88 0.98 0.00 0.00 173.24 175.55 3if4 h TYR 55 N -1.50 1.08 -0.63 5.02 0.05 -1.99 -1.58 116.97 117.42 3if4 h TYR 55 Ca -0.51 0.03 -0.00 0.00 0.05 0.00 0.00 58.73 58.30 3if4 h TYR 55 Cb 1.32 -0.36 -0.03 0.00 1.01 0.00 0.00 36.73 38.67 3if4 h TYR 55 CO 0.33 0.63 0.39 0.00 -1.05 0.00 0.00 178.16 178.45 3if4 h ALA 56 N 1.48 0.80 -0.55 3.88 0.00 -1.92 0.27 119.26 123.22 3if4 h ALA 56 Ca 0.35 -0.07 -0.09 0.00 0.00 0.00 0.00 54.91 55.10 3if4 h ALA 56 Cb 0.01 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.53 3if4 h ALA 56 CO -0.10 0.26 -0.02 1.96 0.00 0.00 0.00 179.25 181.35 3if4 h GLN 57 N 0.85 0.98 -0.58 0.00 4.20 -1.78 -1.68 115.11 117.09 3if4 h GLN 57 Ca 0.23 -0.32 -0.05 0.00 0.06 0.00 0.00 58.65 58.56 3if4 h GLN 57 Cb -0.05 -0.08 -0.03 0.00 0.30 0.00 0.00 27.48 27.63 3if4 h GLN 57 CO -0.04 0.99 0.15 -1.49 -0.67 0.00 0.00 178.83 177.76 3if4 h TRP 58 N 0.85 0.92 -0.72 2.96 4.06 -0.97 0.58 115.95 123.64 3if4 h TRP 58 Ca 0.15 -0.09 -0.04 0.00 2.06 0.00 0.00 58.89 60.97 3if4 h TRP 58 Cb 0.56 -0.27 -0.03 0.00 -1.00 0.00 0.00 29.16 28.42 3if4 h TRP 58 CO 0.04 0.76 0.28 1.25 -3.56 0.00 0.00 178.44 177.22 3if4 h LEU 59 N 0.86 1.00 -0.33 -4.49 6.46 -0.65 0.54 115.31 118.70 3if4 h LEU 59 Ca 0.19 -0.18 -0.06 0.00 -0.12 0.00 0.00 57.88 57.71 3if4 h LEU 59 Cb 0.30 -0.26 -0.01 0.00 -0.73 0.00 0.00 40.66 39.96 3if4 h LEU 59 CO -0.00 0.90 -0.04 1.56 -0.62 0.00 0.00 178.44 180.24 3if4 h GLN 60 N 1.04 0.62 -0.73 1.25 4.20 -0.85 -0.95 115.11 119.68 3if4 h GLN 60 Ca 0.24 -0.22 0.09 0.00 0.06 0.00 0.00 58.65 58.82 3if4 h GLN 60 Cb 0.22 -0.05 -0.07 0.00 0.30 0.00 0.00 27.48 27.89 3if4 h GLN 60 CO -0.02 0.77 0.39 0.37 -0.67 0.00 0.00 178.83 179.66 3if4 h GLN 61 N 0.41 0.65 -0.32 1.46 5.75 -0.59 0.20 115.11 122.66 3if4 h GLN 61 Ca 0.09 -0.04 -0.02 0.00 -0.15 0.00 0.00 58.65 58.53 3if4 h GLN 61 Cb 0.51 -0.15 -0.01 0.00 1.07 0.00 0.00 27.48 28.90 3if4 h GLN 61 CO 0.02 0.43 0.14 0.82 -2.65 0.00 0.00 178.83 177.59 3if4 h ILE 62 N 0.67 1.18 -0.53 2.39 2.04 -0.60 -0.56 117.51 122.10 3if4 h ILE 62 Ca 0.35 -0.53 -0.01 0.00 1.00 0.00 0.00 64.86 65.67 3if4 h ILE 62 Cb 0.32 0.93 -0.03 0.00 -0.74 0.00 0.00 36.82 37.30 3if4 h ILE 62 CO -0.24 0.19 0.31 -0.26 0.00 0.00 0.00 178.15 178.15 3if4 h PHE 63 N 0.38 0.71 -0.94 1.37 -1.00 -0.66 -2.39 116.94 114.41 3if4 h PHE 63 Ca 0.11 -0.01 0.05 0.00 2.81 0.00 0.00 57.97 60.94 3if4 h PHE 63 Cb 0.17 -0.23 -0.06 0.00 3.61 0.00 0.00 35.95 39.44 3if4 h PHE 63 CO -0.01 0.50 0.61 0.00 -1.61 0.00 0.00 178.31 177.81 3if4 h ALA 64 N 1.15 1.44 -0.27 2.45 0.00 -0.04 -1.43 119.26 122.56 3if4 h ALA 64 Ca 0.19 -0.03 -0.16 0.00 0.00 0.00 0.00 54.91 54.91 3if4 h ALA 64 Cb 0.01 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 17.49 3if4 h ALA 64 CO -0.03 0.44 -0.45 0.00 0.00 0.00 0.00 179.25 179.20 3if4 h ALA 65 N 1.47 0.42 -0.52 0.00 0.00 -0.81 -2.08 119.26 117.74 3if4 h ALA 65 Ca 0.39 -0.48 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 3if4 h ALA 65 Cb 0.12 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 3if4 h ALA 65 CO -0.14 0.57 0.22 0.00 0.00 0.00 0.00 179.25 179.90 3if4 h ALA 66 N 0.67 1.41 0.00 0.00 0.00 -0.97 -1.24 119.26 119.12 3if4 h ALA 66 Ca 0.02 -0.13 -0.07 0.00 0.00 0.00 0.00 54.91 54.73 3if4 h ALA 66 Cb 1.05 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 3if4 h ALA 66 CO 0.10 0.45 -0.31 0.66 0.00 0.00 0.00 179.25 180.15 3if4 h SER 67 N 0.73 0.00 0.48 0.00 4.64 -0.68 -1.29 113.55 117.43 3if4 h SER 67 Ca 0.18 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.47 3if4 h SER 67 Cb 0.13 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.22 3if4 h SER 67 CO -0.02 0.31 -0.12 -0.33 -0.87 0.00 0.00 176.83 175.80 3if4 h GLU 68 N 0.00 0.00 -0.53 4.77 4.39 -0.52 -2.58 114.58 120.11 3if4 h GLU 68 Ca -0.00 0.00 -0.26 0.00 0.34 0.00 0.00 59.36 59.43 3if4 h GLU 68 Cb 0.94 0.00 -0.16 0.00 -0.10 0.00 0.00 28.75 29.44 3if4 h GLU 68 CO 0.04 0.12 0.12 1.04 -1.16 0.00 0.00 179.01 179.17 3if4 n GLN 69 N -3.52 2.03 -0.59 2.33 6.02 -0.58 -4.95 117.38 118.12 3if4 n GLN 69 Ca -0.01 -3.13 0.00 0.00 -0.01 0.00 0.00 57.00 53.84 3if4 n GLN 69 Cb 0.26 -1.92 0.00 0.00 1.02 0.00 0.00 30.24 29.60 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 -1.08 0.65 2.77 1.08 0.00 -0.97 -5.04 105.19 102.59 3if4 n GLY 70 Ca 0.40 -0.53 -0.22 0.00 0.00 0.00 0.00 46.02 45.67 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 0.30 -0.49 1.61 1.01 -0.68 -4.98 120.40 115.16 3if4 s VAL 71 Ca 0.00 0.15 -0.19 0.00 0.00 0.00 0.00 61.98 61.93 3if4 s VAL 71 Cb 0.00 -0.45 0.05 0.00 0.00 0.00 0.00 36.38 35.98 3if4 s VAL 71 CO 0.00 0.23 0.62 -0.75 0.00 0.00 0.00 175.10 175.21 3if4 s LYS 72 N 1.82 3.15 0.12 2.72 2.20 -1.26 -2.06 119.74 126.43 3if4 s LYS 72 Ca 0.02 -0.78 -0.26 0.00 -0.36 0.00 0.00 55.97 54.59 3if4 s LYS 72 Cb -0.12 -4.06 -0.07 0.00 -1.51 0.00 0.00 37.83 32.06 3if4 s LYS 72 CO -0.04 -1.17 0.81 -0.51 -0.36 0.00 0.00 175.35 174.08 3if4 s LEU 73 N 2.66 4.53 0.05 5.43 1.43 -1.26 -5.06 118.68 126.46 3if4 s LEU 73 Ca 0.16 1.61 0.03 0.00 -1.03 0.00 0.00 54.13 54.91 3if4 s LEU 73 Cb -0.18 -3.33 -0.03 0.00 0.03 0.00 0.00 46.19 42.68 3if4 s LEU 73 CO 0.13 0.09 -0.10 0.68 0.23 0.00 0.00 176.35 177.38 3if4 s VAL 74 N -0.56 0.75 0.45 -1.59 -7.23 -1.26 -5.06 120.40 105.91 3if4 s VAL 74 Ca 0.39 -1.15 -0.14 0.00 -1.81 0.00 0.00 61.98 59.27 3if4 s VAL 74 Cb -0.22 -0.78 -0.07 0.00 0.56 0.00 0.00 36.38 35.87 3if4 s VAL 74 CO 0.26 -0.31 0.87 -0.76 -0.31 0.00 0.00 175.10 174.85 3if4 s LEU 75 N -1.61 3.75 0.25 1.32 1.43 -1.26 -5.08 118.68 117.47 3if4 s LEU 75 Ca -0.07 1.36 -0.00 0.00 -1.03 0.00 0.00 54.13 54.38 3if4 s LEU 75 Cb -0.10 -4.26 -0.03 0.00 0.03 0.00 0.00 46.19 41.83 3if4 s LEU 75 CO 0.01 -0.47 0.23 -0.83 0.23 0.00 0.00 176.35 175.51 3if4 s GLY 76 N -3.05 1.57 0.15 -3.19 0.00 -1.26 -5.03 107.32 96.51 3if4 s GLY 76 Ca 0.55 -1.69 0.13 0.00 0.00 0.00 0.00 44.72 43.71 3if4 s GLY 76 CO 0.30 -1.31 1.39 -1.55 0.00 0.00 0.00 173.10 171.93 3if4 n PRO 77 N -0.39 0.08 -0.05 2.90 -0.04 -1.26 -1.29 135.00 134.95 3if4 n PRO 77 Ca 0.03 0.51 0.10 0.00 -0.04 0.00 0.00 63.50 64.10 3if4 n PRO 77 Cb 0.64 -1.72 0.12 0.00 -0.04 0.00 0.00 33.50 32.50 3if4 n PRO 77 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 3if4 n ASN 78 N -1.88 2.87 -4.71 3.54 5.03 -1.26 -4.97 115.26 113.89 3if4 n ASN 78 Ca 0.00 -1.88 -0.42 0.00 0.87 0.00 0.00 54.58 53.15 3if4 n ASN 78 Cb 0.06 -0.07 -0.03 0.00 -1.02 0.00 0.00 39.78 38.72 3if4 n ASN 78 CO 0.00 0.00 0.00 -0.89 -1.83 0.00 0.00 177.26 174.54 3if4 s THR 79 N -1.59 3.10 0.20 3.41 2.01 -0.41 -4.99 115.64 117.37 3if4 s THR 79 Ca 0.27 0.73 -0.23 0.00 0.31 0.00 0.00 61.69 62.78 3if4 s THR 79 Cb 0.18 -3.47 -0.08 0.00 0.01 0.00 0.00 72.50 69.14 3if4 s THR 79 CO 0.26 0.04 0.75 -0.13 -0.69 0.00 0.00 174.62 174.86 3if4 s ARG 80 N 1.49 4.42 -0.19 4.92 0.52 -1.26 -4.98 118.95 123.87 3if4 s ARG 80 Ca 0.68 1.03 -0.01 0.00 -0.52 0.00 0.00 55.73 56.91 3if4 s ARG 80 Cb -0.39 -3.07 0.01 0.00 0.52 0.00 0.00 34.95 32.02 3if4 s ARG 80 CO 0.30 0.48 -0.14 -1.58 0.02 0.00 0.00 175.30 174.38 3if4 s TRP 81 N -1.34 2.83 -0.23 -0.53 0.52 -1.26 -5.09 118.94 113.84 3if4 s TRP 81 Ca 0.39 -1.32 0.02 0.00 0.02 0.00 0.00 56.10 55.22 3if4 s TRP 81 Cb -0.20 -1.97 0.05 0.00 -1.15 0.00 0.00 33.47 30.20 3if4 s TRP 81 CO 0.23 -0.67 -0.14 0.08 0.02 0.00 0.00 176.95 176.48 3if4 s VAL 82 N 1.25 2.05 -1.38 4.03 1.01 -1.26 -4.67 120.40 121.43 3if4 s VAL 82 Ca 0.03 -1.33 -0.09 0.00 0.00 0.00 0.00 61.98 60.59 3if4 s VAL 82 Cb -0.14 -2.06 0.02 0.00 0.00 0.00 0.00 36.38 34.20 3if4 s VAL 82 CO -0.07 0.18 1.13 -3.20 0.00 0.00 0.00 175.10 173.13 3if4 n ASN 83 N 4.53 -5.69 -4.18 3.32 5.15 -1.26 -5.00 115.26 112.14 3if4 n ASN 83 Ca -0.16 -0.60 -0.34 0.00 -0.60 0.00 0.00 54.58 52.88 3if4 n ASN 83 Cb 0.45 -4.81 -0.15 0.00 -0.53 0.00 0.00 39.78 34.74 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 -3.33 2.51 0.54 3.44 1.01 -1.26 -5.11 120.40 118.20 3if4 s VAL 84 Ca 0.55 -0.87 -0.22 0.00 0.00 0.00 0.00 61.98 61.44 3if4 s VAL 84 Cb -0.25 -2.13 -0.05 0.00 0.00 0.00 0.00 36.38 33.94 3if4 s VAL 84 CO 0.75 0.44 1.32 -2.65 0.00 0.00 0.00 175.10 174.96 3if4 n PRO 85 N 4.66 1.66 -0.25 2.72 -0.02 -1.26 -4.76 135.00 137.76 3if4 n PRO 85 Ca -0.19 0.61 0.05 0.00 -2.02 0.00 0.00 63.50 61.95 3if4 n PRO 85 Cb 0.49 -2.53 0.18 0.00 -0.02 0.00 0.00 33.50 31.62 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 1.43 0.04 -0.35 2.55 -0.26 -1.99 -0.03 115.58 116.96 3if4 h ASN 86 Ca -0.50 0.14 -0.04 0.00 -0.56 0.00 0.00 56.30 55.34 3if4 h ASN 86 Cb 1.31 0.18 -0.02 0.00 -1.06 0.00 0.00 38.32 38.73 3if4 h ASN 86 CO 0.57 -0.02 0.11 -0.33 -1.06 0.00 0.00 177.43 176.70 3if4 h GLU 87 N 0.28 0.63 -0.23 0.81 5.08 -2.01 -1.44 114.58 117.70 3if4 h GLU 87 Ca 0.41 -0.11 -0.17 0.00 -1.00 0.00 0.00 59.36 58.49 3if4 h GLU 87 Cb 0.69 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 29.83 3if4 h GLU 87 CO -0.49 0.57 -0.55 1.25 -1.00 0.00 0.00 179.01 178.78 3if4 h LEU 88 N 0.62 0.77 -0.52 1.33 5.85 -1.47 -2.95 115.31 118.94 3if4 h LEU 88 Ca 0.14 -0.42 0.07 0.00 0.84 0.00 0.00 57.88 58.51 3if4 h LEU 88 Cb 0.22 -0.22 -0.06 0.00 0.37 0.00 0.00 40.66 40.97 3if4 h LEU 88 CO -0.00 1.17 0.20 0.03 -0.34 0.00 0.00 178.44 179.50 3if4 h ARG 89 N 0.53 0.38 -0.67 1.25 3.08 -0.04 0.13 114.38 119.05 3if4 h ARG 89 Ca 0.01 -0.02 0.03 0.00 0.07 0.00 0.00 59.98 60.06 3if4 h ARG 89 Cb 1.13 -0.09 -0.04 0.00 0.08 0.00 0.00 29.97 31.05 3if4 h ARG 89 CO 0.11 0.25 0.42 0.00 -1.07 0.00 0.00 179.97 179.69 3if4 h ALA 90 N 1.33 0.87 -0.39 0.04 0.00 -1.34 0.41 119.26 120.19 3if4 h ALA 90 Ca 0.25 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 55.00 3if4 h ALA 90 Cb 0.24 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3if4 h ALA 90 CO -0.23 0.19 -0.28 1.49 0.00 0.00 0.00 179.25 180.42 3if4 h GLU 91 N 0.83 0.87 -0.09 0.00 4.81 -1.20 -2.25 114.58 117.55 3if4 h GLU 91 Ca 0.27 -0.42 -0.14 0.00 -0.13 0.00 0.00 59.36 58.94 3if4 h GLU 91 Cb 0.01 -0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.38 3if4 h GLU 91 CO -0.10 1.07 -0.55 -0.07 -0.73 0.00 0.00 179.01 178.63 3if4 h LEU 92 N 0.68 0.31 -0.84 1.64 3.38 -0.53 -1.47 115.31 118.47 3if4 h LEU 92 Ca 0.07 -0.16 -0.00 0.00 0.09 0.00 0.00 57.88 57.88 3if4 h LEU 92 Cb 0.86 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 41.48 3if4 h LEU 92 CO 0.08 0.80 0.52 0.74 0.09 0.00 0.00 178.44 180.67 3if4 h THR 93 N 0.21 1.23 -0.36 0.22 2.02 -0.78 -1.87 112.91 113.58 3if4 h THR 93 Ca 0.00 -0.47 -0.15 0.00 0.77 0.00 0.00 66.41 66.56 3if4 h THR 93 Cb 1.03 0.03 -0.01 0.00 -1.74 0.00 0.00 68.15 67.47 3if4 h THR 93 CO 0.09 0.23 -0.37 -0.74 0.37 0.00 0.00 175.52 175.10 3if4 h HIS 94 N 1.15 1.00 -0.82 3.16 -0.00 -1.12 -3.21 115.15 115.32 3if4 h HIS 94 Ca 0.30 -0.29 -0.01 0.00 -0.00 0.00 0.00 60.37 60.37 3if4 h HIS 94 Cb -0.07 -0.21 -0.04 0.00 -0.00 0.00 0.00 27.41 27.08 3if4 h HIS 94 CO -0.01 1.08 0.47 0.00 -0.00 0.00 0.00 177.93 179.48 3if4 h ALA 95 N 0.88 1.05 0.00 5.26 0.00 -0.82 -2.45 119.26 123.17 3if4 h ALA 95 Ca 0.06 -0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 3if4 h ALA 95 Cb 0.94 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 18.40 3if4 h ALA 95 CO 0.09 0.53 -0.02 0.00 0.00 0.00 0.00 179.25 179.85 3if4 h ALA 96 N 1.25 1.04 0.07 0.00 0.00 -1.35 -2.98 119.26 117.28 3if4 h ALA 96 Ca 0.29 -0.02 -0.29 0.00 0.00 0.00 0.00 54.91 54.90 3if4 h ALA 96 Cb -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.76 3if4 h ALA 96 CO -0.05 0.02 -1.55 0.00 0.00 0.00 0.00 179.25 177.68 3if4 h ALA 97 N 1.98 0.31 0.00 0.00 0.00 -1.54 -3.48 119.26 116.53 3if4 h ALA 97 Ca -0.00 -1.25 0.00 0.00 0.00 0.00 0.00 54.91 53.66 3if4 h ALA 97 Cb 0.29 0.68 0.00 0.00 0.00 0.00 0.00 17.79 18.76 3if4 h ALA 97 CO 0.00 0.94 0.00 0.00 0.00 0.00 0.00 179.25 180.19