#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df4 n PHE 2 N 0.00 -3.16 -1.78 1.12 3.72 -1.26 -2.17 117.46 113.93 3df4 n PHE 2 Ca 0.00 1.27 -0.42 0.00 -0.05 0.00 0.00 57.45 58.25 3df4 n PHE 2 Cb 0.00 -3.84 -0.03 0.00 -0.94 0.00 0.00 39.48 34.67 3df4 n PHE 2 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 176.76 177.66 3df4 s THR 3 N -2.45 2.38 -0.35 4.37 -4.23 -1.26 -1.88 115.64 112.23 3df4 s THR 3 Ca 0.22 0.15 -0.00 0.00 -1.18 0.00 0.00 61.69 60.88 3df4 s THR 3 Cb -0.06 -3.10 0.13 0.00 1.34 0.00 0.00 72.50 70.81 3df4 s THR 3 CO 0.69 0.01 0.18 -0.63 -0.54 0.00 0.00 174.62 174.34 3df4 s ILE 4 N 1.77 0.46 1.17 2.99 1.01 0.20 -4.94 121.20 123.87 3df4 s ILE 4 Ca 0.76 -1.65 -0.13 0.00 0.00 0.00 0.00 60.65 59.63 3df4 s ILE 4 Cb -0.47 -1.34 0.29 0.00 0.01 0.00 0.00 42.46 40.95 3df4 s ILE 4 CO 0.33 -0.88 1.03 -0.46 0.00 0.00 0.00 174.94 174.96 3df4 n ASN 5 N 4.29 -1.66 0.00 3.58 6.94 -1.26 0.98 115.26 128.13 3df4 n ASN 5 Ca 0.06 -0.14 0.00 0.00 -0.02 0.00 0.00 54.58 54.47 3df4 n ASN 5 Cb 0.38 -1.27 0.00 0.00 -2.36 0.00 0.00 39.78 36.53 3df4 n ASN 5 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 3df4 n ALA 6 N -4.98 0.00 -3.58 -2.53 0.00 -0.77 -4.53 120.51 104.11 3df4 n ALA 6 Ca 0.03 0.00 -0.05 0.00 0.00 0.00 0.00 53.44 53.42 3df4 n ALA 6 Cb 0.54 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 19.96 3df4 n ALA 6 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 3df4 s GLU 7 N -0.60 0.38 0.40 0.00 -1.05 -1.26 -4.65 118.70 111.94 3df4 s GLU 7 Ca 0.00 -0.11 -0.27 0.00 -0.15 0.00 0.00 54.97 54.44 3df4 s GLU 7 Cb 0.00 0.18 -0.10 0.00 -0.44 0.00 0.00 34.13 33.77 3df4 s GLU 7 CO 0.00 -0.16 1.43 0.08 0.95 0.00 0.00 175.26 177.56 3df4 s VAL 8 N -2.29 2.16 0.10 1.83 1.01 -1.26 -1.53 120.40 120.42 3df4 s VAL 8 Ca 0.08 0.15 -0.30 0.00 0.00 0.00 0.00 61.98 61.91 3df4 s VAL 8 Cb -0.01 -3.09 -0.06 0.00 0.00 0.00 0.00 36.38 33.21 3df4 s VAL 8 CO -0.05 0.03 1.16 -0.13 0.00 0.00 0.00 175.10 176.11 3df4 s ARG 9 N -2.22 4.49 0.05 2.72 1.81 0.23 -4.84 118.95 121.19 3df4 s ARG 9 Ca 0.56 1.74 -0.34 0.00 -1.72 0.00 0.00 55.73 55.97 3df4 s ARG 9 Cb -0.44 -3.33 -0.19 0.00 -0.45 0.00 0.00 34.95 30.54 3df4 s ARG 9 CO 0.59 -0.14 1.45 -0.22 -0.68 0.00 0.00 175.30 176.29 3df4 h LYS 10 N 6.22 -1.10 0.00 3.54 3.64 -1.93 -3.47 116.57 123.47 3df4 h LYS 10 Ca -0.43 0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.03 3df4 h LYS 10 Cb 1.21 0.25 0.00 0.00 -0.41 0.00 0.00 32.23 33.28 3df4 h LYS 10 CO 0.78 -0.72 0.00 0.39 -2.27 0.00 0.00 179.45 177.62 3df4 n GLU 11 N -5.55 0.79 -3.11 1.90 4.71 -1.26 -5.19 120.64 112.93 3df4 n GLU 11 Ca -0.15 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.00 3df4 n GLU 11 Cb 0.46 0.00 0.00 0.00 -1.01 0.00 0.00 31.44 30.89 3df4 n GLU 11 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 3df4 n GLN 12 N 0.00 -1.87 0.00 3.49 -0.00 -1.26 -4.97 117.38 112.77 3df4 n GLN 12 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.00 3df4 n GLN 12 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 30.24 30.24 3df4 n GLN 12 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 3df4 n GLY 13 N -0.04 0.10 0.33 2.61 0.00 -1.26 -3.84 105.19 103.09 3df4 n GLY 13 Ca 0.00 -1.72 0.21 0.00 0.00 0.00 0.00 46.02 44.51 3df4 n GLY 13 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3df4 h LYS 14 N 0.00 0.27 0.00 1.61 3.64 -2.03 -1.29 116.57 118.78 3df4 h LYS 14 Ca 0.00 -0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 3df4 h LYS 14 Cb 0.00 -0.06 0.00 0.00 -0.41 0.00 0.00 32.23 31.76 3df4 h LYS 14 CO 0.00 0.18 0.00 0.41 -2.27 0.00 0.00 179.45 177.77 3df4 n GLY 15 N -1.32 -1.98 0.41 5.01 0.00 -1.26 -2.43 105.19 103.62 3df4 n GLY 15 Ca 0.29 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.19 3df4 n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3df4 h ALA 16 N -2.00 -0.58 -0.66 4.61 0.00 -1.62 -2.22 119.26 116.80 3df4 h ALA 16 Ca 0.00 0.02 0.12 0.00 0.00 0.00 0.00 54.91 55.05 3df4 h ALA 16 Cb 0.00 0.90 -0.12 0.00 0.00 0.00 0.00 17.79 18.56 3df4 h ALA 16 CO 0.00 -0.93 -0.30 0.77 0.00 0.00 0.00 179.25 178.79 3df4 h SER 17 N -0.42 -1.05 -0.85 0.00 0.02 -1.38 0.16 113.55 110.03 3df4 h SER 17 Ca 0.10 0.23 0.10 0.00 -0.84 0.00 0.00 61.79 61.38 3df4 h SER 17 Cb 0.61 0.56 -0.08 0.00 0.14 0.00 0.00 62.40 63.63 3df4 h SER 17 CO -0.50 -0.29 0.49 -0.09 -1.14 0.00 0.00 176.83 175.31 3df4 h ARG 18 N -0.11 0.79 -0.85 3.45 9.65 -1.07 -1.73 114.38 124.52 3df4 h ARG 18 Ca 0.27 -0.05 0.02 0.00 -1.10 0.00 0.00 59.98 59.13 3df4 h ARG 18 Cb 0.55 -0.18 -0.05 0.00 -1.39 0.00 0.00 29.97 28.91 3df4 h ARG 18 CO -0.72 0.52 0.55 0.00 2.80 0.00 0.00 179.97 183.12 3df4 h ARG 19 N 0.82 1.07 0.07 0.20 3.08 -0.50 -2.95 114.38 116.16 3df4 h ARG 19 Ca 0.41 -0.06 0.02 0.00 0.07 0.00 0.00 59.98 60.42 3df4 h ARG 19 Cb 0.39 -0.24 -0.04 0.00 0.08 0.00 0.00 29.97 30.15 3df4 h ARG 19 CO -0.25 0.71 -0.30 -0.07 -1.07 0.00 0.00 179.97 178.99 3df4 h LEU 20 N 1.11 -0.88 -2.08 3.04 3.38 -0.76 -0.95 115.31 118.17 3df4 h LEU 20 Ca 0.32 0.11 0.09 0.00 0.09 0.00 0.00 57.88 58.49 3df4 h LEU 20 Cb -0.07 0.34 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 3df4 h LEU 20 CO -0.09 -0.38 0.34 0.03 0.09 0.00 0.00 178.44 178.43 3df4 h ARG 21 N -0.49 0.00 0.00 1.13 3.08 -1.42 0.37 114.38 117.05 3df4 h ARG 21 Ca 0.04 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.09 3df4 h ARG 21 Cb 0.54 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.59 3df4 h ARG 21 CO -0.21 0.00 -0.02 0.00 -1.07 0.00 0.00 179.97 178.67 3df4 h ALA 22 N 1.60 1.16 -0.82 0.04 0.00 -1.05 -2.17 119.26 118.02 3df4 h ALA 22 Ca 0.15 -0.02 -0.48 0.00 0.00 0.00 0.00 54.91 54.55 3df4 h ALA 22 Cb 0.83 -0.00 -0.42 0.00 0.00 0.00 0.00 17.79 18.20 3df4 h ALA 22 CO -0.00 0.03 -0.89 0.00 0.00 0.00 0.00 179.25 178.39 3df4 n ALA 23 N -2.17 4.46 0.00 0.00 0.00 0.13 -5.01 120.51 117.92 3df4 n ALA 23 Ca -0.02 -3.63 0.00 0.00 0.00 0.00 0.00 53.44 49.78 3df4 n ALA 23 Cb 0.14 -0.50 0.00 0.00 0.00 0.00 0.00 19.45 19.09 3df4 n ALA 23 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3df4 n ASN 24 N -0.62 0.00 -3.76 0.00 3.02 -0.82 -4.84 115.26 108.25 3df4 n ASN 24 Ca 0.34 0.00 -0.23 0.00 -0.03 0.00 0.00 54.58 54.66 3df4 n ASN 24 Cb 0.88 0.00 -0.17 0.00 -0.61 0.00 0.00 39.78 39.88 3df4 n ASN 24 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3df4 n LYS 25 N 0.00 0.00 -3.53 3.52 5.02 -1.24 -3.48 118.16 118.45 3df4 n LYS 25 Ca 0.00 0.00 -0.33 0.00 -2.02 0.00 0.00 58.31 55.96 3df4 n LYS 25 Cb 0.00 -0.97 -0.05 0.00 -0.02 0.00 0.00 35.03 33.99 3df4 n LYS 25 CO 0.00 0.00 0.00 -0.59 -0.52 0.00 0.00 177.40 176.29 3df4 s PHE 26 N 2.40 3.53 0.83 2.13 -0.12 -1.06 -3.29 117.98 122.39 3df4 s PHE 26 Ca 1.11 0.79 -0.10 0.00 -0.05 0.00 0.00 56.93 58.68 3df4 s PHE 26 Cb -0.82 -2.17 0.09 0.00 -0.63 0.00 0.00 43.02 39.49 3df4 s PHE 26 CO 0.45 0.43 1.11 -1.25 -0.05 0.00 0.00 175.22 175.92 3df4 s PRO 27 N -2.28 1.76 0.04 1.99 0.04 -1.25 -3.29 135.00 132.00 3df4 s PRO 27 Ca 0.39 1.28 -0.28 0.00 0.04 0.00 0.00 61.00 62.42 3df4 s PRO 27 Cb -0.13 -1.83 0.10 0.00 0.04 0.00 0.00 34.50 32.67 3df4 s PRO 27 CO 0.20 -2.03 1.11 0.00 0.04 0.00 0.00 177.00 176.32 3df4 s ALA 28 N -2.82 -1.94 0.04 8.56 0.00 -1.18 -3.96 121.76 120.46 3df4 s ALA 28 Ca 0.63 0.55 -0.01 0.00 0.00 0.00 0.00 51.96 53.13 3df4 s ALA 28 Cb -0.19 0.45 -0.03 0.00 0.00 0.00 0.00 23.12 23.35 3df4 s ALA 28 CO 0.57 -0.98 -0.02 0.96 0.00 0.00 0.00 175.76 176.28 3df4 s ILE 29 N -2.85 0.16 -0.34 0.00 -5.25 -1.22 -2.22 121.20 109.48 3df4 s ILE 29 Ca 0.12 -1.35 0.01 0.00 -0.99 0.00 0.00 60.65 58.45 3df4 s ILE 29 Cb 0.01 -0.90 0.10 0.00 2.95 0.00 0.00 42.46 44.63 3df4 s ILE 29 CO -0.02 -0.74 0.10 -0.63 -1.79 0.00 0.00 174.94 171.86 3df4 s ILE 30 N -2.70 1.46 0.25 8.37 1.01 0.18 -1.80 121.20 127.97 3df4 s ILE 30 Ca -0.04 -1.90 0.01 0.00 0.00 0.00 0.00 60.65 58.71 3df4 s ILE 30 Cb -0.01 -2.09 0.01 0.00 0.01 0.00 0.00 42.46 40.38 3df4 s ILE 30 CO -0.05 -0.68 0.07 0.00 0.00 0.00 0.00 174.94 174.28 3df4 n TYR 31 N 4.46 -0.08 -1.28 3.97 0.18 -0.95 -0.88 117.16 122.58 3df4 n TYR 31 Ca 0.01 -1.14 0.00 0.00 1.88 0.00 0.00 57.90 58.65 3df4 n TYR 31 Cb 0.41 -0.18 0.00 0.00 -0.38 0.00 0.00 39.34 39.19 3df4 n TYR 31 CO 0.00 0.00 0.00 0.41 -2.08 0.00 0.00 176.86 175.19 3df4 n GLY 32 N 2.05 -2.60 0.00 -7.48 0.00 -1.26 -1.35 105.19 94.55 3df4 n GLY 32 Ca -0.06 -0.46 0.00 0.00 0.00 0.00 0.00 46.02 45.49 3df4 n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3df4 n GLY 33 N 0.13 0.44 0.09 -0.02 0.00 -1.26 -3.58 105.19 100.98 3df4 n GLY 33 Ca 0.00 -1.44 -0.16 0.00 0.00 0.00 0.00 46.02 44.42 3df4 n GLY 33 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3df4 h LYS 34 N 0.00 0.00 -7.35 1.61 3.64 -1.98 -3.47 116.57 109.01 3df4 h LYS 34 Ca 0.00 0.00 -0.49 0.00 -1.27 0.00 0.00 60.65 58.89 3df4 h LYS 34 Cb 0.00 0.00 0.14 0.00 -0.41 0.00 0.00 32.23 31.96 3df4 h LYS 34 CO 0.00 0.85 0.28 -1.83 -2.27 0.00 0.00 179.45 176.48 3df4 s GLU 35 N -2.24 1.61 0.52 1.90 -1.05 -1.26 -5.02 118.70 113.15 3df4 s GLU 35 Ca -0.22 0.82 -0.17 0.00 -0.15 0.00 0.00 54.97 55.25 3df4 s GLU 35 Cb 0.02 -1.85 -0.07 0.00 -0.44 0.00 0.00 34.13 31.78 3df4 s GLU 35 CO 0.55 -2.00 1.00 0.00 0.95 0.00 0.00 175.26 175.77 3df4 s ALA 36 N -2.99 2.99 0.16 -0.84 0.00 -1.26 -4.75 121.76 115.07 3df4 s ALA 36 Ca 0.62 0.28 -0.34 0.00 0.00 0.00 0.00 51.96 52.52 3df4 s ALA 36 Cb -0.17 -3.15 -0.15 0.00 0.00 0.00 0.00 23.12 19.64 3df4 s ALA 36 CO 0.56 -0.31 1.29 -2.30 0.00 0.00 0.00 175.76 175.00 3df4 n PRO 37 N -1.51 1.39 -3.54 0.00 -0.02 -1.26 -4.90 135.00 125.15 3df4 n PRO 37 Ca 0.07 0.50 -0.37 0.00 -2.02 0.00 0.00 63.50 61.68 3df4 n PRO 37 Cb 0.54 -2.08 -0.09 0.00 -0.02 0.00 0.00 33.50 31.85 3df4 n PRO 37 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3df4 s LEU 38 N 0.55 4.13 -1.23 2.45 2.96 -0.05 -4.84 118.68 122.64 3df4 s LEU 38 Ca 0.76 0.28 -0.12 0.00 -0.22 0.00 0.00 54.13 54.82 3df4 s LEU 38 Cb -0.83 -2.28 0.17 0.00 0.50 0.00 0.00 46.19 43.75 3df4 s LEU 38 CO 0.49 -0.00 1.57 0.00 -1.32 0.00 0.00 176.35 177.09 3df4 n ALA 39 N 4.41 4.36 -1.00 5.97 0.00 -1.26 -0.65 120.51 132.34 3df4 n ALA 39 Ca -0.12 -4.28 0.00 0.00 0.00 0.00 0.00 53.44 49.04 3df4 n ALA 39 Cb 0.52 -3.01 0.00 0.00 0.00 0.00 0.00 19.45 16.95 3df4 n ALA 39 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.50 177.94 3df4 n ILE 40 N 4.13 0.00 -2.86 0.00 -0.00 -0.94 0.74 119.36 120.42 3df4 n ILE 40 Ca 0.37 0.00 -0.02 0.00 -0.00 0.00 0.00 62.75 63.10 3df4 n ILE 40 Cb 0.40 -1.95 0.01 0.00 -0.00 0.00 0.00 39.64 38.10 3df4 n ILE 40 CO 0.00 0.00 0.00 -1.83 -0.00 0.00 0.00 176.55 174.72 3df4 s GLU 41 N -2.98 0.90 1.19 6.28 -1.05 -0.58 -3.10 118.70 119.37 3df4 s GLU 41 Ca 0.00 -0.75 -0.17 0.00 -0.15 0.00 0.00 54.97 53.90 3df4 s GLU 41 Cb 0.00 -0.01 0.28 0.00 -0.44 0.00 0.00 34.13 33.96 3df4 s GLU 41 CO 0.00 -1.16 1.05 -0.51 0.95 0.00 0.00 175.26 175.59 3df4 s LEU 42 N 1.16 0.57 -0.15 1.83 1.43 -1.21 -4.22 118.68 118.10 3df4 s LEU 42 Ca 0.25 1.00 -0.16 0.00 -1.03 0.00 0.00 54.13 54.20 3df4 s LEU 42 Cb 0.00 -2.82 -0.04 0.00 0.03 0.00 0.00 46.19 43.36 3df4 s LEU 42 CO -0.06 -4.15 0.37 -0.62 0.23 0.00 0.00 176.35 172.11 3df4 s ASP 43 N -3.32 6.53 0.00 2.29 -1.08 -1.26 -2.58 116.67 117.24 3df4 s ASP 43 Ca 0.68 0.62 0.00 0.00 -0.52 0.00 0.00 52.55 53.34 3df4 s ASP 43 Cb -0.16 -2.22 0.00 0.00 -1.46 0.00 0.00 42.92 39.08 3df4 s ASP 43 CO 0.59 0.06 0.50 1.57 0.52 0.00 0.00 175.17 178.41 3df4 n HIS 44 N 3.64 0.00 -0.46 -5.34 -0.00 -1.23 -0.62 115.22 111.22 3df4 n HIS 44 Ca -0.10 0.00 0.36 0.00 -0.00 0.00 0.00 57.72 57.98 3df4 n HIS 44 Cb 0.52 -0.01 0.59 0.00 -0.00 0.00 0.00 29.99 31.08 3df4 n HIS 44 CO 0.00 0.00 0.00 -0.25 -0.00 0.00 0.00 176.34 176.09 3df4 n ASP 45 N -0.53 0.10 -0.07 0.26 9.92 -1.26 0.11 116.55 125.06 3df4 n ASP 45 Ca 0.00 0.97 -0.14 0.00 -0.53 0.00 0.00 54.79 55.09 3df4 n ASP 45 Cb 0.00 -0.48 -0.11 0.00 -0.64 0.00 0.00 41.12 39.89 3df4 n ASP 45 CO 0.00 0.00 0.00 0.11 0.13 0.00 0.00 177.20 177.44 3df4 h LYS 46 N 0.00 0.00 -0.15 -1.24 6.56 -1.98 -3.36 116.57 116.40 3df4 h LYS 46 Ca 0.72 0.00 -0.10 0.00 -1.06 0.00 0.00 60.65 60.21 3df4 h LYS 46 Cb 2.57 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 34.21 3df4 h LYS 46 CO -0.22 0.89 -0.34 0.28 -2.06 0.00 0.00 179.45 178.00 3df4 h VAL 47 N -1.00 1.28 -1.10 0.50 2.07 0.19 -2.95 116.25 115.25 3df4 h VAL 47 Ca -0.06 -1.38 0.30 0.00 0.82 0.00 0.00 66.70 66.37 3df4 h VAL 47 Cb 0.96 1.55 -0.09 0.00 -1.52 0.00 0.00 31.29 32.19 3df4 h VAL 47 CO -0.04 0.42 0.72 -0.03 0.02 0.00 0.00 177.57 178.66 3df4 h MET 48 N 0.27 0.28 0.23 1.57 -1.53 0.60 -0.05 114.93 116.30 3df4 h MET 48 Ca 0.03 -0.02 -0.33 0.00 -3.44 0.00 0.00 59.70 55.95 3df4 h MET 48 Cb 0.74 -0.06 0.03 0.00 -0.55 0.00 0.00 31.60 31.76 3df4 h MET 48 CO 0.06 0.19 -1.44 -0.91 0.14 0.00 0.00 176.91 174.95 3df4 h ASN 49 N 0.29 0.78 -0.54 1.39 2.35 -1.66 -3.30 115.58 114.90 3df4 h ASN 49 Ca 0.62 -0.83 0.07 0.00 -0.55 0.00 0.00 56.30 55.60 3df4 h ASN 49 Cb 1.76 -0.25 -0.06 0.00 0.05 0.00 0.00 38.32 39.82 3df4 h ASN 49 CO -0.27 1.65 0.23 0.24 -1.65 0.00 0.00 177.43 177.63 3df4 h MET 50 N 0.14 0.42 0.00 0.81 2.86 -1.06 0.77 114.93 118.88 3df4 h MET 50 Ca -0.23 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.38 3df4 h MET 50 Cb 2.13 -0.10 0.00 0.00 0.06 0.00 0.00 31.60 33.70 3df4 h MET 50 CO 0.26 0.28 0.00 -0.56 1.06 0.00 0.00 176.91 177.95 3df4 h GLN 51 N 0.43 0.00 -2.13 1.72 -0.00 -1.57 -3.20 115.11 110.36 3df4 h GLN 51 Ca 0.25 0.00 -0.06 0.00 -0.00 0.00 0.00 58.65 58.85 3df4 h GLN 51 Cb 0.24 0.00 -0.02 0.00 -0.00 0.00 0.00 27.48 27.70 3df4 h GLN 51 CO -0.23 0.00 -0.05 0.00 -0.00 0.00 0.00 178.83 178.55 3df4 n ALA 52 N -2.00 3.88 -3.35 0.06 0.00 0.26 -4.50 120.51 114.86 3df4 n ALA 52 Ca -0.01 -0.55 0.02 0.00 0.00 0.00 0.00 53.44 52.90 3df4 n ALA 52 Cb 0.15 -1.74 -0.04 0.00 0.00 0.00 0.00 19.45 17.82 3df4 n ALA 52 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 3df4 s LYS 53 N 1.05 0.21 0.54 0.00 2.36 -1.21 -5.02 119.74 117.66 3df4 s LYS 53 Ca 0.20 0.50 0.46 0.00 -2.55 0.00 0.00 55.97 54.58 3df4 s LYS 53 Cb 0.10 0.28 1.57 0.00 -1.05 0.00 0.00 37.83 38.74 3df4 s LYS 53 CO 0.00 -0.07 1.47 0.00 1.55 0.00 0.00 175.35 178.30 3df4 n ALA 54 N 4.72 1.73 -0.34 3.13 0.00 -1.26 -0.35 120.51 128.14 3df4 n ALA 54 Ca -0.09 0.59 0.03 0.00 0.00 0.00 0.00 53.44 53.98 3df4 n ALA 54 Cb 0.54 -1.03 0.18 0.00 0.00 0.00 0.00 19.45 19.14 3df4 n ALA 54 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 3df4 h GLU 55 N 0.00 0.97 -0.36 0.00 3.07 -1.90 -0.33 114.58 116.03 3df4 h GLU 55 Ca 0.85 -0.06 0.11 0.00 -0.50 0.00 0.00 59.36 59.76 3df4 h GLU 55 Cb 3.56 -0.22 -0.01 0.00 -0.84 0.00 0.00 28.75 31.23 3df4 h GLU 55 CO -0.01 0.64 0.34 0.35 -1.40 0.00 0.00 179.01 178.93 3df4 h PHE 56 N 1.00 0.00 -0.31 4.33 3.57 -0.89 0.39 116.94 125.03 3df4 h PHE 56 Ca 0.43 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.93 3df4 h PHE 56 Cb 0.29 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.03 3df4 h PHE 56 CO -0.02 0.00 0.00 0.66 -2.23 0.00 0.00 178.31 176.72 3df4 n TYR 57 N -3.95 0.40 -2.10 0.41 0.53 -0.27 -4.35 117.16 107.84 3df4 n TYR 57 Ca 0.06 -0.35 0.04 0.00 -1.02 0.00 0.00 57.90 56.63 3df4 n TYR 57 Cb 0.51 -0.01 0.05 0.00 -1.03 0.00 0.00 39.34 38.86 3df4 n TYR 57 CO 0.00 0.00 0.00 0.43 -1.02 0.00 0.00 176.86 176.27 3df4 n SER 58 N 0.76 0.93 -3.60 7.72 7.64 0.12 -4.81 113.62 122.38 3df4 n SER 58 Ca 0.12 -2.37 -0.15 0.00 1.01 0.00 0.00 58.87 57.48 3df4 n SER 58 Cb 0.43 -0.31 -0.06 0.00 -1.01 0.00 0.00 64.21 63.25 3df4 n SER 58 CO 0.00 0.00 0.00 -0.70 -3.01 0.00 0.00 175.04 171.33 3df4 s GLU 59 N -0.72 0.95 -1.20 1.43 -6.30 -0.06 -4.90 118.70 107.91 3df4 s GLU 59 Ca 0.24 -0.03 -0.21 0.00 -2.50 0.00 0.00 54.97 52.48 3df4 s GLU 59 Cb 0.26 0.44 0.01 0.00 0.00 0.00 0.00 34.13 34.84 3df4 s GLU 59 CO -0.09 -0.31 1.79 0.08 0.02 0.00 0.00 175.26 176.75 3df4 s VAL 60 N -1.67 3.86 1.01 3.70 1.01 -1.26 -4.54 120.40 122.51 3df4 s VAL 60 Ca -0.10 -1.34 -0.15 0.00 0.00 0.00 0.00 61.98 60.39 3df4 s VAL 60 Cb -0.01 -4.89 0.06 0.00 0.00 0.00 0.00 36.38 31.53 3df4 s VAL 60 CO 0.04 -1.60 0.22 0.18 0.00 0.00 0.00 175.10 173.95 3df4 n LEU 61 N 10.85 -1.13 -3.83 3.92 4.77 -0.71 -4.35 117.00 126.52 3df4 n LEU 61 Ca 0.45 0.16 -0.26 0.00 -0.03 0.00 0.00 56.01 56.33 3df4 n LEU 61 Cb 0.47 -1.10 -0.17 0.00 -2.33 0.00 0.00 43.42 40.29 3df4 n LEU 61 CO 0.71 -3.48 -0.40 0.42 -1.33 0.00 0.00 177.39 173.31 3df4 s THR 62 N -2.33 0.77 -0.09 -5.08 -4.23 -0.79 0.33 115.64 104.23 3df4 s THR 62 Ca 0.56 -0.34 -0.07 0.00 -1.18 0.00 0.00 61.69 60.66 3df4 s THR 62 Cb -0.17 -0.98 -0.04 0.00 1.34 0.00 0.00 72.50 72.65 3df4 s THR 62 CO 0.67 0.14 0.17 -0.63 -0.54 0.00 0.00 174.62 174.44 3df4 s ILE 63 N 1.79 5.45 -0.18 2.99 1.09 -1.25 0.62 121.20 131.71 3df4 s ILE 63 Ca 0.02 0.20 -0.08 0.00 -1.10 0.00 0.00 60.65 59.69 3df4 s ILE 63 Cb -0.14 -3.45 -0.04 0.00 -1.06 0.00 0.00 42.46 37.76 3df4 s ILE 63 CO -0.07 0.56 0.09 -0.69 -0.10 0.00 0.00 174.94 174.73 3df4 s VAL 64 N -1.09 5.04 -0.11 2.92 1.01 0.28 -2.78 120.40 125.66 3df4 s VAL 64 Ca 0.18 0.05 -0.16 0.00 0.00 0.00 0.00 61.98 62.06 3df4 s VAL 64 Cb -0.12 -3.27 0.04 0.00 0.00 0.00 0.00 36.38 33.02 3df4 s VAL 64 CO 0.07 0.47 0.41 0.68 0.00 0.00 0.00 175.10 176.73 3df4 s VAL 65 N 0.25 0.01 0.00 2.92 -7.23 -0.20 -1.85 120.40 114.31 3df4 s VAL 65 Ca 0.06 -0.12 0.00 0.00 -1.81 0.00 0.00 61.98 60.11 3df4 s VAL 65 Cb -0.12 -0.61 0.00 0.00 0.56 0.00 0.00 36.38 36.21 3df4 s VAL 65 CO -0.00 -0.06 0.00 0.47 -0.31 0.00 0.00 175.10 175.19 3df4 n ASP 66 N 2.35 0.00 0.00 4.85 8.00 -1.26 -0.33 116.55 130.16 3df4 n ASP 66 Ca -0.16 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.34 3df4 n ASP 66 Cb 0.57 -1.12 0.00 0.00 -0.02 0.00 0.00 41.12 40.55 3df4 n ASP 66 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3df4 n GLY 67 N -1.78 1.27 0.00 0.44 0.00 -1.26 -5.11 105.19 98.74 3df4 n GLY 67 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3df4 n GLY 67 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3df4 n LYS 68 N 0.00 3.66 -4.12 1.61 2.85 0.56 -5.11 118.16 117.60 3df4 n LYS 68 Ca 0.00 0.00 -0.14 0.00 -1.05 0.00 0.00 58.31 57.12 3df4 n LYS 68 Cb 0.00 0.00 -0.06 0.00 -0.65 0.00 0.00 35.03 34.32 3df4 n LYS 68 CO 0.00 0.00 0.00 -1.83 -0.05 0.00 0.00 177.40 175.52 3df4 s GLU 69 N 2.09 1.74 0.00 -1.58 1.03 -1.26 -1.03 118.70 119.70 3df4 s GLU 69 Ca 0.00 -1.72 0.00 0.00 0.03 0.00 0.00 54.97 53.28 3df4 s GLU 69 Cb 0.00 0.40 0.00 0.00 -0.80 0.00 0.00 34.13 33.73 3df4 s GLU 69 CO 0.00 -0.69 0.00 0.44 -1.33 0.00 0.00 175.26 173.68 3df4 n ILE 70 N -0.51 0.00 -1.42 1.83 -0.00 -1.12 -4.94 119.36 113.20 3df4 n ILE 70 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 62.75 62.77 3df4 n ILE 70 Cb 0.62 0.00 0.00 0.00 -0.00 0.00 0.00 39.64 40.26 3df4 n ILE 70 CO 0.00 0.00 0.00 0.29 -0.00 0.00 0.00 176.55 176.84 3df4 n LYS 71 N -0.78 -4.03 -0.63 6.28 5.02 -1.26 -4.02 118.16 118.73 3df4 n LYS 71 Ca 0.00 2.96 0.00 0.00 -2.02 0.00 0.00 58.31 59.25 3df4 n LYS 71 Cb 0.00 -3.29 0.00 0.00 -0.02 0.00 0.00 35.03 31.72 3df4 n LYS 71 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 3df4 n VAL 72 N -0.33 0.00 -4.61 -0.18 0.24 0.15 0.58 118.33 114.19 3df4 n VAL 72 Ca 0.00 0.00 -0.25 0.00 -2.04 0.00 0.00 64.34 62.05 3df4 n VAL 72 Cb 0.00 0.00 -0.14 0.00 -1.47 0.00 0.00 33.84 32.23 3df4 n VAL 72 CO 0.00 0.00 0.00 -0.54 -2.14 0.00 0.00 176.83 174.15 3df4 s LYS 73 N -0.18 1.33 -0.45 7.34 -0.14 -0.28 -1.74 119.74 125.62 3df4 s LYS 73 Ca 0.00 -0.91 -0.28 0.00 -1.36 0.00 0.00 55.97 53.41 3df4 s LYS 73 Cb 0.00 -1.43 0.01 0.00 -1.68 0.00 0.00 37.83 34.73 3df4 s LYS 73 CO 0.00 0.36 1.48 0.00 -0.76 0.00 0.00 175.35 176.44 3df4 s ALA 74 N -0.80 2.92 0.00 5.17 0.00 -1.26 -1.55 121.76 126.24 3df4 s ALA 74 Ca 0.07 -0.26 0.00 0.00 0.00 0.00 0.00 51.96 51.77 3df4 s ALA 74 Cb -0.09 -4.01 0.00 0.00 0.00 0.00 0.00 23.12 19.02 3df4 s ALA 74 CO 0.02 -2.64 0.00 1.04 0.00 0.00 0.00 175.76 174.18 3df4 n GLN 75 N 8.32 0.00 -4.40 0.00 1.13 -0.22 -4.94 117.38 117.28 3df4 n GLN 75 Ca 0.16 0.00 -0.24 0.00 -1.94 0.00 0.00 57.00 54.98 3df4 n GLN 75 Cb 0.48 0.00 -0.13 0.00 0.11 0.00 0.00 30.24 30.70 3df4 n GLN 75 CO 0.00 0.00 0.00 0.34 -1.44 0.00 0.00 177.06 175.96 3df4 s ASP 76 N -1.00 2.50 -0.11 1.08 3.68 -1.25 -4.94 116.67 116.63 3df4 s ASP 76 Ca 0.00 -0.63 0.03 0.00 2.13 0.00 0.00 52.55 54.08 3df4 s ASP 76 Cb 0.00 -0.16 0.01 0.00 -1.45 0.00 0.00 42.92 41.32 3df4 s ASP 76 CO 0.00 0.09 -0.20 0.54 0.13 0.00 0.00 175.17 175.73 3df4 s VAL 77 N -1.04 1.84 -1.12 1.11 0.11 -1.26 -0.12 120.40 119.91 3df4 s VAL 77 Ca 0.07 -0.86 -0.08 0.00 -2.93 0.00 0.00 61.98 58.17 3df4 s VAL 77 Cb -0.10 -1.63 0.28 0.00 -1.53 0.00 0.00 36.38 33.41 3df4 s VAL 77 CO 0.03 0.51 1.18 0.00 -3.33 0.00 0.00 175.10 173.49 3df4 n GLN 78 N 3.90 3.68 -2.48 1.54 6.02 0.38 -4.99 117.38 125.43 3df4 n GLN 78 Ca -0.20 -4.46 -0.33 0.00 -0.01 0.00 0.00 57.00 52.00 3df4 n GLN 78 Cb 0.52 -2.55 -0.03 0.00 1.02 0.00 0.00 30.24 29.19 3df4 n GLN 78 CO 0.00 0.00 0.00 -0.98 -1.01 0.00 0.00 177.06 175.07 3df4 s ARG 79 N -1.45 3.80 0.36 -1.09 1.70 -1.26 -0.53 118.95 120.48 3df4 s ARG 79 Ca 0.31 1.23 -0.25 0.00 -0.47 0.00 0.00 55.73 56.56 3df4 s ARG 79 Cb -0.08 -2.10 -0.13 0.00 -0.57 0.00 0.00 34.95 32.07 3df4 s ARG 79 CO -0.05 -0.41 0.77 1.58 -1.08 0.00 0.00 175.30 176.11 3df4 n HIS 80 N -1.20 0.36 -0.19 5.89 -0.00 0.26 -4.80 115.22 115.54 3df4 n HIS 80 Ca 0.08 0.66 0.17 0.00 -0.00 0.00 0.00 57.72 58.64 3df4 n HIS 80 Cb 0.53 -2.11 0.51 0.00 -0.00 0.00 0.00 29.99 28.92 3df4 n HIS 80 CO 0.00 0.00 0.00 -1.35 -0.00 0.00 0.00 176.34 174.99 3df4 h PRO 81 N 1.31 0.39 0.00 1.57 0.11 -1.93 -3.37 132.00 130.08 3df4 h PRO 81 Ca -0.40 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.69 3df4 h PRO 81 Cb 1.37 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.40 3df4 h PRO 81 CO 0.56 0.26 0.00 2.48 -0.21 0.00 0.00 178.00 181.09 3df4 n TYR 82 N -4.48 0.00 -3.21 0.65 0.18 -1.26 -5.09 117.16 103.95 3df4 n TYR 82 Ca 0.16 0.00 -0.39 0.00 1.88 0.00 0.00 57.90 59.55 3df4 n TYR 82 Cb 0.60 0.00 -0.05 0.00 -0.38 0.00 0.00 39.34 39.50 3df4 n TYR 82 CO 0.00 0.00 0.00 0.15 -2.08 0.00 0.00 176.86 174.93 3df4 s LYS 83 N 0.00 4.35 -0.95 -3.48 1.02 -1.26 -4.96 119.74 114.45 3df4 s LYS 83 Ca 0.00 0.66 -0.25 0.00 0.02 0.00 0.00 55.97 56.40 3df4 s LYS 83 Cb 0.00 -3.41 -0.20 0.00 -0.52 0.00 0.00 37.83 33.70 3df4 s LYS 83 CO 0.00 0.21 2.17 -2.30 -0.92 0.00 0.00 175.35 174.50 3df4 n PRO 84 N 3.37 0.23 -3.99 -1.68 -0.02 -1.26 -4.17 135.00 127.48 3df4 n PRO 84 Ca -0.05 -1.35 0.02 0.00 -2.02 0.00 0.00 63.50 60.10 3df4 n PRO 84 Cb 0.51 -3.70 0.01 0.00 -0.02 0.00 0.00 33.50 30.30 3df4 n PRO 84 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 3df4 s LYS 85 N 8.51 0.45 0.40 -0.52 -2.85 -1.26 -5.04 119.74 119.42 3df4 s LYS 85 Ca 0.83 -0.29 0.08 0.00 -1.00 0.00 0.00 55.97 55.58 3df4 s LYS 85 Cb -0.09 0.12 -0.06 0.00 -2.06 0.00 0.00 37.83 35.75 3df4 s LYS 85 CO 0.16 -0.21 0.10 -0.51 0.10 0.00 0.00 175.35 174.98 3df4 s LEU 86 N -3.80 3.02 0.00 2.77 1.43 -1.26 -0.58 118.68 120.27 3df4 s LEU 86 Ca 0.29 -1.14 0.00 0.00 -1.03 0.00 0.00 54.13 52.25 3df4 s LEU 86 Cb -0.01 -1.27 0.00 0.00 0.03 0.00 0.00 46.19 44.94 3df4 s LEU 86 CO -0.00 -0.46 0.00 0.00 0.23 0.00 0.00 176.35 176.12 3df4 n GLN 87 N -1.11 0.00 -3.65 1.70 6.02 0.31 -4.57 117.38 116.08 3df4 n GLN 87 Ca -0.03 0.00 -0.15 0.00 -0.01 0.00 0.00 57.00 56.82 3df4 n GLN 87 Cb 0.65 -0.68 -0.07 0.00 1.02 0.00 0.00 30.24 31.16 3df4 n GLN 87 CO 0.00 0.00 0.00 -1.58 -1.01 0.00 0.00 177.06 174.47 3df4 s HIS 88 N -1.49 -0.36 -0.05 1.08 5.04 -1.13 -3.97 115.29 114.41 3df4 s HIS 88 Ca 0.00 0.53 -0.09 0.00 -1.54 0.00 0.00 55.06 53.96 3df4 s HIS 88 Cb 0.00 0.24 0.02 0.00 0.04 0.00 0.00 32.58 32.88 3df4 s HIS 88 CO 0.00 -0.52 0.22 0.96 -2.34 0.00 0.00 174.74 173.06 3df4 s ILE 89 N -1.65 0.04 -0.13 0.89 -5.25 -1.25 0.14 121.20 113.99 3df4 s ILE 89 Ca -0.10 -0.30 -0.06 0.00 -0.99 0.00 0.00 60.65 59.19 3df4 s ILE 89 Cb -0.02 -0.42 -0.04 0.00 2.95 0.00 0.00 42.46 44.93 3df4 s ILE 89 CO 0.04 -0.17 0.09 -1.81 -1.79 0.00 0.00 174.94 171.30 3df4 s ASP 90 N -0.62 5.91 0.08 4.36 1.11 0.82 -3.40 116.67 124.94 3df4 s ASP 90 Ca -0.07 0.28 0.09 0.00 0.18 0.00 0.00 52.55 53.03 3df4 s ASP 90 Cb -0.04 -1.89 -0.03 0.00 1.07 0.00 0.00 42.92 42.03 3df4 s ASP 90 CO 0.01 0.33 -0.24 -0.36 1.18 0.00 0.00 175.17 176.10 3df4 s PHE 91 N -0.59 2.04 -0.31 4.23 2.99 -0.74 -1.05 117.98 124.55 3df4 s PHE 91 Ca 0.11 -0.40 0.00 0.00 0.00 0.00 0.00 56.93 56.65 3df4 s PHE 91 Cb -0.12 -1.16 0.07 0.00 0.00 0.00 0.00 43.02 41.81 3df4 s PHE 91 CO 0.02 0.19 -0.00 0.08 -0.00 0.00 0.00 175.22 175.51 3df4 s VAL 92 N -0.96 2.67 0.01 -0.44 1.01 -0.60 -2.25 120.40 119.85 3df4 s VAL 92 Ca 0.10 -1.69 -0.36 0.00 0.00 0.00 0.00 61.98 60.03 3df4 s VAL 92 Cb -0.10 -2.65 -0.18 0.00 0.00 0.00 0.00 36.38 33.45 3df4 s VAL 92 CO 0.04 -0.23 0.94 0.54 0.00 0.00 0.00 175.10 176.39 3df4 n ARG 93 N 4.50 0.00 0.00 2.72 1.74 -0.46 -1.13 116.66 124.04 3df4 n ARG 93 Ca -0.09 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.99 3df4 n ARG 93 Cb 0.42 -1.33 0.00 0.00 -1.02 0.00 0.00 32.46 30.53 3df4 n ARG 93 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11