#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i22 n PHE 2 N 0.00 -1.91 -5.02 1.12 3.72 -1.26 -4.64 117.46 109.47 3i22 n PHE 2 Ca 0.00 0.70 -0.32 0.00 -0.05 0.00 0.00 57.45 57.78 3i22 n PHE 2 Cb 0.00 -3.50 -0.14 0.00 -0.94 0.00 0.00 39.48 34.90 3i22 n PHE 2 CO 0.00 0.00 0.00 0.95 -0.05 0.00 0.00 176.76 177.66 3i22 s THR 3 N -3.14 2.73 0.07 4.37 -4.23 -1.26 -2.39 115.64 111.78 3i22 s THR 3 Ca 0.17 -0.85 0.01 0.00 -1.18 0.00 0.00 61.69 59.84 3i22 s THR 3 Cb -0.02 -2.04 -0.04 0.00 1.34 0.00 0.00 72.50 71.74 3i22 s THR 3 CO 0.52 0.58 -0.05 -0.63 -0.54 0.00 0.00 174.62 174.51 3i22 s ILE 4 N -0.63 0.47 -0.07 2.99 1.01 -1.23 -4.95 121.20 118.80 3i22 s ILE 4 Ca 0.09 -1.71 -0.14 0.00 0.00 0.00 0.00 60.65 58.89 3i22 s ILE 4 Cb -0.11 -1.39 -0.05 0.00 0.01 0.00 0.00 42.46 40.92 3i22 s ILE 4 CO 0.00 -0.83 0.36 0.21 0.00 0.00 0.00 174.94 174.68 3i22 s ASN 5 N -2.70 6.65 -0.04 3.58 2.47 -1.26 -0.13 114.94 123.51 3i22 s ASN 5 Ca 0.05 0.77 0.01 0.00 0.42 0.00 0.00 52.86 54.11 3i22 s ASN 5 Cb 0.03 -2.22 0.02 0.00 -1.45 0.00 0.00 41.25 37.64 3i22 s ASN 5 CO -0.06 0.24 -0.04 0.00 -3.72 0.00 0.00 177.10 173.53 3i22 s ALA 6 N -0.47 0.61 0.54 1.71 0.00 -0.20 -4.65 121.76 119.30 3i22 s ALA 6 Ca 0.21 -0.01 0.09 0.00 0.00 0.00 0.00 51.96 52.25 3i22 s ALA 6 Cb -0.15 -0.40 0.07 0.00 0.00 0.00 0.00 23.12 22.64 3i22 s ALA 6 CO 0.09 -0.02 0.74 -1.21 0.00 0.00 0.00 175.76 175.37 3i22 s GLU 7 N 0.92 2.42 0.08 0.00 0.41 -1.25 -3.59 118.70 117.69 3i22 s GLU 7 Ca -0.11 -1.53 -0.25 0.00 -0.41 0.00 0.00 54.97 52.67 3i22 s GLU 7 Cb -0.14 -2.67 -0.06 0.00 -1.78 0.00 0.00 34.13 29.48 3i22 s GLU 7 CO -0.00 -0.73 0.76 0.14 -0.49 0.00 0.00 175.26 174.95 3i22 s VAL 8 N -2.60 4.62 -0.22 2.63 -7.23 -1.26 -3.65 120.40 112.69 3i22 s VAL 8 Ca 0.60 1.64 -0.05 0.00 -1.81 0.00 0.00 61.98 62.36 3i22 s VAL 8 Cb -0.07 -4.12 -0.02 0.00 0.56 0.00 0.00 36.38 32.73 3i22 s VAL 8 CO 0.38 0.42 0.01 0.00 -0.31 0.00 0.00 175.10 175.60 3i22 s ARG 9 N -0.43 3.59 -0.08 4.82 1.70 -1.20 -4.96 118.95 122.38 3i22 s ARG 9 Ca 0.37 -0.53 0.12 0.00 -0.47 0.00 0.00 55.73 55.22 3i22 s ARG 9 Cb -0.21 -3.13 0.48 0.00 -0.57 0.00 0.00 34.95 31.51 3i22 s ARG 9 CO 0.24 -0.08 1.33 0.36 -1.08 0.00 0.00 175.30 176.07 3i22 n LYS 10 N 4.52 2.84 -2.38 3.89 2.85 -1.26 -4.92 118.16 123.70 3i22 n LYS 10 Ca -0.17 -1.88 -0.04 0.00 -1.05 0.00 0.00 58.31 55.17 3i22 n LYS 10 Cb 0.51 -1.69 -0.01 0.00 -0.65 0.00 0.00 35.03 33.19 3i22 n LYS 10 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 3i22 n GLU 11 N 0.64 0.11 -2.18 -1.58 1.02 -1.26 -5.18 120.64 112.21 3i22 n GLU 11 Ca 0.17 -0.70 -0.00 0.00 -0.02 0.00 0.00 57.16 56.61 3i22 n GLU 11 Cb 0.64 0.60 0.00 0.00 -0.02 0.00 0.00 31.44 32.67 3i22 n GLU 11 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3i22 n GLN 12 N -0.14 0.11 -0.95 3.49 -0.00 -1.26 -5.02 117.38 113.61 3i22 n GLN 12 Ca 0.01 -0.30 0.12 0.00 -0.00 0.00 0.00 57.00 56.83 3i22 n GLN 12 Cb 0.13 0.43 -0.06 0.00 -0.00 0.00 0.00 30.24 30.74 3i22 n GLN 12 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.06 177.47 3i22 n GLY 13 N -0.20 -3.01 0.44 2.61 0.00 -1.26 -3.97 105.19 99.80 3i22 n GLY 13 Ca 0.00 -1.19 -0.12 0.00 0.00 0.00 0.00 46.02 44.71 3i22 n GLY 13 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3i22 h LYS 14 N -0.94 -0.18 0.00 1.61 3.64 -2.01 -3.14 116.57 115.55 3i22 h LYS 14 Ca -0.12 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.27 3i22 h LYS 14 Cb 0.91 0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.77 3i22 h LYS 14 CO 0.05 -0.12 0.00 0.41 -2.27 0.00 0.00 179.45 177.52 3i22 n GLY 15 N -1.31 -2.31 0.30 5.01 0.00 -1.26 -2.00 105.19 103.62 3i22 n GLY 15 Ca -0.01 0.46 -0.11 0.00 0.00 0.00 0.00 46.02 46.37 3i22 n GLY 15 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i22 h ALA 16 N -0.92 -0.32 0.00 4.61 0.00 -1.68 -3.08 119.26 117.87 3i22 h ALA 16 Ca 0.00 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.93 3i22 h ALA 16 Cb 0.00 0.51 0.00 0.00 0.00 0.00 0.00 17.79 18.30 3i22 h ALA 16 CO 0.00 -0.76 0.00 1.03 0.00 0.00 0.00 179.25 179.52 3i22 h SER 17 N -0.37 0.00 1.16 0.00 0.87 -1.39 0.21 113.55 114.04 3i22 h SER 17 Ca 0.09 0.00 -0.11 0.00 -1.23 0.00 0.00 61.79 60.53 3i22 h SER 17 Cb 0.50 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.44 3i22 h SER 17 CO -0.29 0.00 -0.54 0.03 -0.53 0.00 0.00 176.83 175.49 3i22 h ARG 18 N 0.00 0.00 0.00 2.24 3.08 -1.31 -2.09 114.38 116.30 3i22 h ARG 18 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3i22 h ARG 18 Cb 0.49 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.54 3i22 h ARG 18 CO 0.00 0.54 0.00 0.54 -1.07 0.00 0.00 179.97 179.98 3i22 n ARG 19 N -3.37 0.59 -0.05 0.04 1.74 0.74 -1.23 116.66 115.12 3i22 n ARG 19 Ca 0.01 0.03 -0.02 0.00 -0.77 0.00 0.00 57.85 57.09 3i22 n ARG 19 Cb 0.69 -1.50 -0.01 0.00 -1.02 0.00 0.00 32.46 30.62 3i22 n ARG 19 CO 0.00 0.00 0.00 -0.07 -1.52 0.00 0.00 177.63 176.04 3i22 h LEU 20 N 0.00 0.00 -0.00 0.55 3.38 -1.30 -3.33 115.31 114.62 3i22 h LEU 20 Ca 0.00 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.99 3i22 h LEU 20 Cb 0.09 0.00 -0.06 0.00 0.09 0.00 0.00 40.66 40.79 3i22 h LEU 20 CO 0.00 0.52 -0.50 0.03 0.09 0.00 0.00 178.44 178.58 3i22 h ARG 21 N -0.77 -0.62 0.00 1.13 3.08 -1.52 0.33 114.38 116.01 3i22 h ARG 21 Ca 0.00 0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.09 3i22 h ARG 21 Cb 0.27 0.14 0.00 0.00 0.08 0.00 0.00 29.97 30.46 3i22 h ARG 21 CO 0.00 -0.42 0.00 0.00 -1.07 0.00 0.00 179.97 178.48 3i22 n ALA 22 N -2.94 1.63 -2.20 0.04 0.00 -0.37 -0.53 120.51 116.14 3i22 n ALA 22 Ca -0.07 -0.01 0.04 0.00 0.00 0.00 0.00 53.44 53.40 3i22 n ALA 22 Cb 0.39 -1.03 0.05 0.00 0.00 0.00 0.00 19.45 18.87 3i22 n ALA 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i22 n ALA 23 N -0.71 2.50 -0.92 0.00 0.00 -0.13 -5.00 120.51 116.26 3i22 n ALA 23 Ca 0.01 -2.27 0.00 0.00 0.00 0.00 0.00 53.44 51.18 3i22 n ALA 23 Cb 0.01 -0.62 0.00 0.00 0.00 0.00 0.00 19.45 18.84 3i22 n ALA 23 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 3i22 n ASN 24 N 0.06 -1.86 -1.11 0.00 5.03 0.31 -4.96 115.26 112.73 3i22 n ASN 24 Ca 0.07 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.52 3i22 n ASN 24 Cb 0.97 -1.10 0.00 0.00 -1.02 0.00 0.00 39.78 38.63 3i22 n ASN 24 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72 3i22 n LYS 25 N -1.88 2.00 0.00 3.52 5.02 0.99 -3.53 118.16 124.27 3i22 n LYS 25 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 3i22 n LYS 25 Cb 0.07 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.08 3i22 n LYS 25 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 3i22 n PHE 26 N -0.36 0.00 -2.30 2.13 7.35 -1.23 -3.47 117.46 119.59 3i22 n PHE 26 Ca 0.00 0.00 -0.33 0.00 -0.76 0.00 0.00 57.45 56.36 3i22 n PHE 26 Cb 0.00 0.00 -0.02 0.00 0.35 0.00 0.00 39.48 39.81 3i22 n PHE 26 CO 0.00 0.00 0.00 -1.25 -0.76 0.00 0.00 176.76 174.75 3i22 s PRO 27 N 0.00 3.64 -0.29 -7.13 0.04 -1.26 -0.25 135.00 129.76 3i22 s PRO 27 Ca 0.00 1.18 -0.28 0.00 0.04 0.00 0.00 61.00 61.95 3i22 s PRO 27 Cb 0.00 -2.08 0.19 0.00 0.04 0.00 0.00 34.50 32.65 3i22 s PRO 27 CO 0.00 -0.54 1.38 0.00 0.04 0.00 0.00 177.00 177.87 3i22 s ALA 28 N -2.35 -2.15 0.46 8.56 0.00 -1.21 -3.56 121.76 121.50 3i22 s ALA 28 Ca 0.63 1.80 0.05 0.00 0.00 0.00 0.00 51.96 54.45 3i22 s ALA 28 Cb -0.14 -1.60 -0.03 0.00 0.00 0.00 0.00 23.12 21.35 3i22 s ALA 28 CO 0.30 -0.19 0.14 0.96 0.00 0.00 0.00 175.76 176.97 3i22 s ILE 29 N -0.61 1.83 0.00 0.00 -5.25 -1.00 -2.38 121.20 113.79 3i22 s ILE 29 Ca 0.08 -1.80 -0.00 0.00 -0.99 0.00 0.00 60.65 57.93 3i22 s ILE 29 Cb -0.03 -2.63 -0.01 0.00 2.95 0.00 0.00 42.46 42.75 3i22 s ILE 29 CO -0.11 0.00 -0.01 -0.63 -1.79 0.00 0.00 174.94 172.41 3i22 s ILE 30 N -2.73 0.03 -0.20 8.37 1.01 -0.10 -1.33 121.20 126.25 3i22 s ILE 30 Ca 0.29 -0.25 -0.31 0.00 0.00 0.00 0.00 60.65 60.39 3i22 s ILE 30 Cb 0.03 -0.08 0.15 0.00 0.01 0.00 0.00 42.46 42.58 3i22 s ILE 30 CO 0.16 -0.13 1.16 -0.72 0.00 0.00 0.00 174.94 175.40 3i22 s TYR 31 N -0.39 -0.21 0.00 3.97 -0.85 -0.87 0.40 117.35 119.40 3i22 s TYR 31 Ca -0.04 0.31 0.00 0.00 -0.52 0.00 0.00 57.07 56.82 3i22 s TYR 31 Cb -0.03 0.48 0.00 0.00 0.38 0.00 0.00 41.96 42.79 3i22 s TYR 31 CO -0.00 -0.22 0.00 0.41 -1.52 0.00 0.00 175.55 174.22 3i22 n GLY 32 N 0.47 -0.53 0.00 5.49 0.00 -1.26 -3.63 105.19 105.72 3i22 n GLY 32 Ca -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.93 3i22 n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i22 n GLY 33 N 0.00 0.00 0.00 -0.02 0.00 -1.26 -4.19 105.19 99.72 3i22 n GLY 33 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3i22 n GLY 33 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 173.32 173.90 3i22 n LYS 34 N 0.00 3.21 -0.79 1.61 2.85 -1.26 -5.07 118.16 118.71 3i22 n LYS 34 Ca 0.00 0.00 -0.33 0.00 -1.05 0.00 0.00 58.31 56.93 3i22 n LYS 34 Cb 0.00 -0.90 0.12 0.00 -0.65 0.00 0.00 35.03 33.60 3i22 n LYS 34 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 3i22 n GLU 35 N -1.70 -0.40 -1.93 -1.58 1.02 -1.26 -4.96 120.64 109.83 3i22 n GLU 35 Ca 0.00 -0.08 -0.33 0.00 -0.02 0.00 0.00 57.16 56.74 3i22 n GLU 35 Cb 0.40 -1.83 0.02 0.00 -0.02 0.00 0.00 31.44 30.02 3i22 n GLU 35 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3i22 s ALA 36 N -2.38 2.65 0.11 0.62 0.00 -1.26 -4.63 121.76 116.88 3i22 s ALA 36 Ca 0.56 0.42 -0.34 0.00 0.00 0.00 0.00 51.96 52.60 3i22 s ALA 36 Cb -0.20 -3.25 -0.14 0.00 0.00 0.00 0.00 23.12 19.52 3i22 s ALA 36 CO 0.68 -0.98 1.58 -0.35 0.00 0.00 0.00 175.76 176.68 3i22 n PRO 37 N -2.22 1.97 -4.01 0.00 -0.04 -1.26 -4.89 135.00 124.55 3i22 n PRO 37 Ca 0.09 0.71 -0.33 0.00 -0.04 0.00 0.00 63.50 63.93 3i22 n PRO 37 Cb 0.53 -2.47 -0.06 0.00 -0.04 0.00 0.00 33.50 31.46 3i22 n PRO 37 CO 0.00 0.00 0.00 -1.17 -0.04 0.00 0.00 175.50 174.29 3i22 s LEU 38 N 1.24 4.11 -0.20 1.53 2.96 0.16 -4.98 118.68 123.49 3i22 s LEU 38 Ca 0.82 0.25 -0.03 0.00 -0.22 0.00 0.00 54.13 54.95 3i22 s LEU 38 Cb -0.73 -2.38 0.06 0.00 0.50 0.00 0.00 46.19 43.64 3i22 s LEU 38 CO 0.41 0.28 0.04 0.00 -1.32 0.00 0.00 176.35 175.77 3i22 s ALA 39 N -1.23 1.04 0.00 5.97 0.00 -1.26 -0.92 121.76 125.36 3i22 s ALA 39 Ca 0.24 -0.78 0.00 0.00 0.00 0.00 0.00 51.96 51.42 3i22 s ALA 39 Cb -0.12 -1.22 0.00 0.00 0.00 0.00 0.00 23.12 21.78 3i22 s ALA 39 CO 0.15 -1.22 0.00 0.44 0.00 0.00 0.00 175.76 175.13 3i22 n ILE 40 N 5.04 0.00 -3.82 0.00 -0.00 -1.00 -3.26 119.36 116.32 3i22 n ILE 40 Ca -0.08 0.00 -0.08 0.00 -0.00 0.00 0.00 62.75 62.59 3i22 n ILE 40 Cb 0.47 0.00 0.02 0.00 -0.00 0.00 0.00 39.64 40.13 3i22 n ILE 40 CO 0.00 0.00 0.00 -1.83 -0.00 0.00 0.00 176.55 174.72 3i22 s GLU 41 N 1.41 2.11 0.00 6.28 1.03 -1.24 -3.32 118.70 124.96 3i22 s GLU 41 Ca 0.00 -1.35 0.00 0.00 0.03 0.00 0.00 54.97 53.65 3i22 s GLU 41 Cb 0.00 0.59 0.00 0.00 -0.80 0.00 0.00 34.13 33.92 3i22 s GLU 41 CO 0.00 -0.99 0.00 1.28 -1.33 0.00 0.00 175.26 174.22 3i22 n LEU 42 N -0.55 0.00 -4.34 1.83 4.77 0.66 -3.89 117.00 115.48 3i22 n LEU 42 Ca -0.08 0.00 -0.33 0.00 -0.03 0.00 0.00 56.01 55.57 3i22 n LEU 42 Cb 0.60 0.00 -0.15 0.00 -2.33 0.00 0.00 43.42 41.54 3i22 n LEU 42 CO 0.25 0.00 -0.46 -0.62 -1.33 0.00 0.00 177.39 175.24 3i22 s ASP 43 N 1.15 3.90 0.00 -1.43 -1.08 -1.26 -3.47 116.67 114.48 3i22 s ASP 43 Ca 0.00 -0.37 0.05 0.00 -0.52 0.00 0.00 52.55 51.70 3i22 s ASP 43 Cb 0.00 -1.60 0.24 0.00 -1.46 0.00 0.00 42.92 40.10 3i22 s ASP 43 CO 0.00 0.14 0.95 1.57 0.52 0.00 0.00 175.17 178.35 3i22 n HIS 44 N 3.69 0.00 -0.01 -5.34 -0.00 -1.23 -2.76 115.22 109.58 3i22 n HIS 44 Ca -0.18 0.00 -0.04 0.00 -0.00 0.00 0.00 57.72 57.49 3i22 n HIS 44 Cb 0.52 -0.24 -0.01 0.00 -0.00 0.00 0.00 29.99 30.26 3i22 n HIS 44 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.34 172.87 3i22 n ASP 45 N -1.24 1.37 -0.15 0.26 -0.08 -1.26 -4.40 116.55 111.05 3i22 n ASP 45 Ca 0.02 0.21 -0.12 0.00 -1.51 0.00 0.00 54.79 53.39 3i22 n ASP 45 Cb 0.03 -0.48 -0.09 0.00 2.34 0.00 0.00 41.12 42.93 3i22 n ASP 45 CO 0.00 0.00 0.00 0.11 0.12 0.00 0.00 177.20 177.43 3i22 h LYS 46 N -0.38 -0.29 0.00 -0.67 6.56 -1.98 0.12 116.57 119.93 3i22 h LYS 46 Ca -0.02 0.02 0.00 0.00 -1.06 0.00 0.00 60.65 59.59 3i22 h LYS 46 Cb 0.46 0.07 0.00 0.00 -0.57 0.00 0.00 32.23 32.19 3i22 h LYS 46 CO -0.01 -0.19 0.00 0.28 -2.06 0.00 0.00 179.45 177.46 3i22 h VAL 47 N -0.30 0.00 0.26 0.50 2.07 -1.82 -2.76 116.25 114.21 3i22 h VAL 47 Ca 0.07 -0.02 -0.01 0.00 0.82 0.00 0.00 66.70 67.56 3i22 h VAL 47 Cb 0.49 0.69 0.00 0.00 -1.52 0.00 0.00 31.29 30.95 3i22 h VAL 47 CO -0.55 0.00 -0.13 -0.03 0.02 0.00 0.00 177.57 176.88 3i22 h MET 48 N 0.00 -0.34 -0.54 1.57 -1.53 -0.97 -1.06 114.93 112.06 3i22 h MET 48 Ca 0.00 0.02 -0.01 0.00 -3.44 0.00 0.00 59.70 56.27 3i22 h MET 48 Cb 0.03 0.08 -0.03 0.00 -0.55 0.00 0.00 31.60 31.13 3i22 h MET 48 CO 0.00 -0.02 0.29 -0.91 0.14 0.00 0.00 176.91 176.40 3i22 h ASN 49 N -0.97 0.67 -0.36 1.39 2.35 -1.24 -0.19 115.58 117.23 3i22 h ASN 49 Ca -0.04 -0.05 -0.04 0.00 -0.55 0.00 0.00 56.30 55.62 3i22 h ASN 49 Cb 0.47 -0.17 -0.01 0.00 0.05 0.00 0.00 38.32 38.66 3i22 h ASN 49 CO 0.06 0.55 0.05 0.24 -1.65 0.00 0.00 177.43 176.68 3i22 h MET 50 N 0.76 0.61 0.00 0.81 2.86 -1.54 -1.55 114.93 116.88 3i22 h MET 50 Ca 0.19 -0.17 -0.00 0.00 -2.06 0.00 0.00 59.70 57.66 3i22 h MET 50 Cb 0.04 -0.07 -0.00 0.00 0.06 0.00 0.00 31.60 31.63 3i22 h MET 50 CO -0.03 0.68 -0.02 -0.56 1.06 0.00 0.00 176.91 178.04 3i22 h GLN 51 N 0.44 0.00 0.00 1.72 -0.00 -0.75 -0.29 115.11 116.23 3i22 h GLN 51 Ca 0.11 0.00 -0.08 0.00 -0.00 0.00 0.00 58.65 58.68 3i22 h GLN 51 Cb 0.37 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 27.84 3i22 h GLN 51 CO 0.01 0.02 -0.38 0.00 -0.00 0.00 0.00 178.83 178.47 3i22 h ALA 52 N 1.98 0.86 -1.93 0.06 0.00 -0.09 -3.42 119.26 116.72 3i22 h ALA 52 Ca -0.00 -0.35 -0.57 0.00 0.00 0.00 0.00 54.91 53.99 3i22 h ALA 52 Cb 0.30 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.00 3i22 h ALA 52 CO 0.00 0.48 1.19 0.15 0.00 0.00 0.00 179.25 181.07 3i22 s LYS 53 N -3.33 3.57 0.66 0.00 -0.14 -0.12 -4.85 119.74 115.53 3i22 s LYS 53 Ca 0.02 1.48 0.21 0.00 -1.36 0.00 0.00 55.97 56.31 3i22 s LYS 53 Cb 0.09 -4.11 1.10 0.00 -1.68 0.00 0.00 37.83 33.23 3i22 s LYS 53 CO 0.70 -1.57 1.61 0.00 -0.76 0.00 0.00 175.35 175.33 3i22 h ALA 54 N 11.67 1.65 -3.00 5.17 0.00 -1.84 -2.93 119.26 129.99 3i22 h ALA 54 Ca -0.33 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.58 3i22 h ALA 54 Cb 1.15 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.95 3i22 h ALA 54 CO 1.02 -0.61 0.00 0.39 0.00 0.00 0.00 179.25 180.05 3i22 n GLU 55 N -2.84 0.00 0.00 0.00 1.02 -1.26 -4.57 120.64 112.99 3i22 n GLU 55 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3i22 n GLU 55 Cb 0.63 -0.11 0.00 0.00 -0.02 0.00 0.00 31.44 31.94 3i22 n GLU 55 CO 0.00 0.00 0.00 0.34 1.18 0.00 0.00 177.13 178.65 3i22 n PHE 56 N 0.00 0.00 0.00 -0.32 -0.00 -1.11 -0.76 117.46 115.27 3i22 n PHE 56 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.45 3i22 n PHE 56 Cb 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 39.48 39.48 3i22 n PHE 56 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.76 177.42 3i22 n TYR 57 N 0.00 0.00 0.00 -5.13 4.02 -1.26 -4.17 117.16 110.62 3i22 n TYR 57 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.89 3i22 n TYR 57 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.32 3i22 n TYR 57 CO 0.00 0.00 0.00 0.45 -1.01 0.00 0.00 176.86 176.30 3i22 n SER 58 N -0.79 0.00 -2.51 7.72 2.88 0.06 -4.86 113.62 116.12 3i22 n SER 58 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 3i22 n SER 58 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 3i22 n SER 58 CO 0.00 0.00 0.00 1.21 -1.23 0.00 0.00 175.04 175.02 3i22 n GLU 59 N 0.00 -0.54 -2.50 -1.46 2.13 -1.26 -4.89 120.64 112.12 3i22 n GLU 59 Ca 0.00 0.00 -0.40 0.00 0.66 0.00 0.00 57.16 57.42 3i22 n GLU 59 Cb 0.00 0.00 -0.03 0.00 0.27 0.00 0.00 31.44 31.68 3i22 n GLU 59 CO 0.00 0.00 0.00 0.08 -0.41 0.00 0.00 177.13 176.80 3i22 s VAL 60 N -0.87 3.75 -0.36 6.31 1.01 -1.26 -4.85 120.40 124.13 3i22 s VAL 60 Ca 0.00 0.02 -0.27 0.00 0.00 0.00 0.00 61.98 61.73 3i22 s VAL 60 Cb 0.00 -4.87 -0.06 0.00 0.00 0.00 0.00 36.38 31.45 3i22 s VAL 60 CO 0.00 -1.79 2.32 -1.48 0.00 0.00 0.00 175.10 174.14 3i22 s LEU 61 N 5.87 3.42 -0.80 3.92 2.34 -0.98 -4.79 118.68 127.67 3i22 s LEU 61 Ca 0.41 1.48 -0.23 0.00 0.06 0.00 0.00 54.13 55.86 3i22 s LEU 61 Cb -0.06 -3.00 0.07 0.00 -0.56 0.00 0.00 46.19 42.64 3i22 s LEU 61 CO 0.07 -2.44 1.14 0.42 -1.06 0.00 0.00 176.35 174.49 3i22 s THR 62 N 10.33 4.24 -0.61 5.48 -4.23 -1.01 -1.91 115.64 127.92 3i22 s THR 62 Ca 0.99 -0.57 -0.19 0.00 -1.18 0.00 0.00 61.69 60.74 3i22 s THR 62 Cb -0.25 -4.81 0.10 0.00 1.34 0.00 0.00 72.50 68.88 3i22 s THR 62 CO 0.30 -1.63 0.76 -0.63 -0.54 0.00 0.00 174.62 172.89 3i22 s ILE 63 N 4.21 4.74 0.16 2.99 1.09 -1.26 -3.50 121.20 129.63 3i22 s ILE 63 Ca 0.31 -0.92 -0.31 0.00 -1.10 0.00 0.00 60.65 58.63 3i22 s ILE 63 Cb -0.10 -4.53 -0.09 0.00 -1.06 0.00 0.00 42.46 36.69 3i22 s ILE 63 CO 0.03 -1.19 1.42 -0.69 -0.10 0.00 0.00 174.94 174.41 3i22 s VAL 64 N 2.89 3.06 -0.10 2.92 1.01 0.81 -4.53 120.40 126.46 3i22 s VAL 64 Ca 0.14 0.79 -0.02 0.00 0.00 0.00 0.00 61.98 62.89 3i22 s VAL 64 Cb -0.22 -3.51 0.04 0.00 0.00 0.00 0.00 36.38 32.69 3i22 s VAL 64 CO 0.06 0.08 0.03 0.54 0.00 0.00 0.00 175.10 175.81 3i22 s VAL 65 N 0.79 0.28 -1.14 2.92 0.11 -1.03 -1.03 120.40 121.31 3i22 s VAL 65 Ca 0.64 0.00 -0.01 0.00 -2.93 0.00 0.00 61.98 59.68 3i22 s VAL 65 Cb -0.39 -0.58 -0.01 0.00 -1.53 0.00 0.00 36.38 33.87 3i22 s VAL 65 CO 0.33 0.10 0.95 0.47 -3.33 0.00 0.00 175.10 173.63 3i22 n ASP 66 N 5.17 -2.79 -0.55 3.54 8.00 -1.24 -3.51 116.55 125.18 3i22 n ASP 66 Ca -0.07 -0.61 -0.06 0.00 0.71 0.00 0.00 54.79 54.76 3i22 n ASP 66 Cb 0.49 -4.99 -0.02 0.00 -0.02 0.00 0.00 41.12 36.58 3i22 n ASP 66 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3i22 n GLY 67 N -1.14 0.63 3.55 0.44 0.00 -1.26 -5.02 105.19 102.38 3i22 n GLY 67 Ca -0.25 -0.73 -0.09 0.00 0.00 0.00 0.00 46.02 44.95 3i22 n GLY 67 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3i22 s LYS 68 N -3.08 1.45 0.11 1.61 -2.85 -1.23 -5.18 119.74 110.58 3i22 s LYS 68 Ca 0.00 -1.08 0.02 0.00 -1.00 0.00 0.00 55.97 53.92 3i22 s LYS 68 Cb 0.00 0.49 -0.04 0.00 -2.06 0.00 0.00 37.83 36.22 3i22 s LYS 68 CO 0.00 -0.60 0.19 -2.00 0.10 0.00 0.00 175.35 173.04 3i22 s GLU 69 N -3.95 3.23 0.00 1.78 -6.30 -1.26 -2.47 118.70 109.73 3i22 s GLU 69 Ca 0.16 -0.62 0.00 0.00 -2.50 0.00 0.00 54.97 52.01 3i22 s GLU 69 Cb -0.01 -2.88 0.00 0.00 0.00 0.00 0.00 34.13 31.24 3i22 s GLU 69 CO 0.03 0.55 0.00 0.44 0.02 0.00 0.00 175.26 176.30 3i22 n ILE 70 N -0.06 0.00 -3.28 -3.70 -0.00 -1.26 -5.00 119.36 106.05 3i22 n ILE 70 Ca -0.07 -0.04 -0.21 0.00 -0.00 0.00 0.00 62.75 62.43 3i22 n ILE 70 Cb 0.53 0.39 0.02 0.00 -0.00 0.00 0.00 39.64 40.58 3i22 n ILE 70 CO 0.00 0.00 0.00 0.29 -0.00 0.00 0.00 176.55 176.84 3i22 n LYS 71 N -0.39 -1.92 -3.14 6.28 5.02 -1.26 -4.81 118.16 117.94 3i22 n LYS 71 Ca 0.00 1.55 -0.30 0.00 -2.02 0.00 0.00 58.31 57.53 3i22 n LYS 71 Cb 0.00 -3.79 -0.04 0.00 -0.02 0.00 0.00 35.03 31.18 3i22 n LYS 71 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 3i22 s VAL 72 N -2.32 4.86 0.02 -0.18 -7.23 -0.80 -4.37 120.40 110.39 3i22 s VAL 72 Ca 0.22 0.48 0.07 0.00 -1.81 0.00 0.00 61.98 60.95 3i22 s VAL 72 Cb -0.04 -3.69 -0.03 0.00 0.56 0.00 0.00 36.38 33.18 3i22 s VAL 72 CO 0.83 -0.33 -0.20 -0.75 -0.31 0.00 0.00 175.10 174.34 3i22 s LYS 73 N -3.43 2.08 -0.07 4.82 2.36 -1.20 -2.31 119.74 122.00 3i22 s LYS 73 Ca 0.49 -0.96 -0.30 0.00 -2.55 0.00 0.00 55.97 52.65 3i22 s LYS 73 Cb -0.11 -2.16 -0.06 0.00 -1.05 0.00 0.00 37.83 34.46 3i22 s LYS 73 CO 0.27 0.55 1.75 0.00 1.55 0.00 0.00 175.35 179.46 3i22 s ALA 74 N -0.85 3.51 0.00 3.13 0.00 -1.26 -2.74 121.76 123.55 3i22 s ALA 74 Ca 0.13 0.94 0.00 0.00 0.00 0.00 0.00 51.96 53.04 3i22 s ALA 74 Cb -0.10 -3.80 0.00 0.00 0.00 0.00 0.00 23.12 19.22 3i22 s ALA 74 CO 0.03 -1.59 0.00 1.04 0.00 0.00 0.00 175.76 175.25 3i22 n GLN 75 N 7.38 0.00 -3.67 0.00 1.13 -1.18 -5.00 117.38 116.04 3i22 n GLN 75 Ca 0.19 0.00 -0.18 0.00 -1.94 0.00 0.00 57.00 55.07 3i22 n GLN 75 Cb 0.43 -0.20 -0.16 0.00 0.11 0.00 0.00 30.24 30.41 3i22 n GLN 75 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 3i22 s ASP 76 N -3.82 0.85 -0.14 1.08 1.11 -1.21 -5.00 116.67 109.54 3i22 s ASP 76 Ca 0.00 0.25 -0.19 0.00 0.18 0.00 0.00 52.55 52.79 3i22 s ASP 76 Cb 0.00 0.15 -0.04 0.00 1.07 0.00 0.00 42.92 44.10 3i22 s ASP 76 CO 0.00 -0.24 0.53 0.54 1.18 0.00 0.00 175.17 177.18 3i22 s VAL 77 N 2.23 5.13 -0.75 -1.27 0.11 -1.26 -0.16 120.40 124.43 3i22 s VAL 77 Ca 0.03 1.04 -0.06 0.00 -2.93 0.00 0.00 61.98 60.06 3i22 s VAL 77 Cb -0.12 -3.87 0.19 0.00 -1.53 0.00 0.00 36.38 31.06 3i22 s VAL 77 CO -0.05 0.25 0.62 -1.58 -3.33 0.00 0.00 175.10 171.02 3i22 s GLN 78 N 1.07 3.07 0.00 1.54 0.74 0.12 -5.00 119.66 121.20 3i22 s GLN 78 Ca 0.27 -2.66 0.00 0.00 0.05 0.00 0.00 55.36 53.02 3i22 s GLN 78 Cb -0.16 -4.02 0.00 0.00 1.10 0.00 0.00 33.01 29.94 3i22 s GLN 78 CO 0.11 -1.23 0.00 2.89 -0.55 0.00 0.00 175.29 176.51 3i22 n ARG 79 N 3.42 2.76 -4.52 1.67 1.85 -1.26 -2.67 116.66 117.90 3i22 n ARG 79 Ca 0.12 0.00 -0.32 0.00 -1.00 0.00 0.00 57.85 56.65 3i22 n ARG 79 Cb 0.41 0.00 -0.11 0.00 -1.05 0.00 0.00 32.46 31.71 3i22 n ARG 79 CO 0.00 0.00 0.00 -1.58 -0.01 0.00 0.00 177.63 176.04 3i22 s HIS 80 N 0.00 2.83 0.51 2.89 5.65 -0.52 -4.17 115.29 122.49 3i22 s HIS 80 Ca 0.00 -0.07 0.25 0.00 0.25 0.00 0.00 55.06 55.49 3i22 s HIS 80 Cb 0.00 -1.60 1.35 0.00 -1.18 0.00 0.00 32.58 31.16 3i22 s HIS 80 CO 0.00 0.34 1.96 -1.35 -0.65 0.00 0.00 174.74 175.05 3i22 h PRO 81 N 4.61 0.07 0.00 2.88 0.11 -1.97 -3.43 132.00 134.28 3i22 h PRO 81 Ca -0.48 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.62 3i22 h PRO 81 Cb 1.17 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.26 3i22 h PRO 81 CO 0.53 0.05 0.00 2.48 -0.21 0.00 0.00 178.00 180.84 3i22 n TYR 82 N -4.38 -3.31 -1.68 0.65 0.18 -1.26 -5.10 117.16 102.27 3i22 n TYR 82 Ca 0.12 0.79 -0.44 0.00 1.88 0.00 0.00 57.90 60.26 3i22 n TYR 82 Cb 0.66 2.13 -0.04 0.00 -0.38 0.00 0.00 39.34 41.71 3i22 n TYR 82 CO 0.00 0.00 0.00 1.63 -2.08 0.00 0.00 176.86 176.41 3i22 n LYS 83 N -3.04 2.62 -1.55 -3.48 4.76 -1.26 -4.77 118.16 111.44 3i22 n LYS 83 Ca 0.00 0.96 -0.14 0.00 -2.87 0.00 0.00 58.31 56.26 3i22 n LYS 83 Cb 0.00 -2.84 -0.09 0.00 -1.84 0.00 0.00 35.03 30.26 3i22 n LYS 83 CO 0.00 0.00 0.00 -2.30 -1.37 0.00 0.00 177.40 173.73 3i22 n PRO 84 N 6.03 0.43 -3.90 1.97 -0.02 -1.26 -4.65 135.00 133.60 3i22 n PRO 84 Ca 0.19 -0.89 -0.03 0.00 -2.02 0.00 0.00 63.50 60.75 3i22 n PRO 84 Cb 0.36 -3.45 0.02 0.00 -0.02 0.00 0.00 33.50 30.41 3i22 n PRO 84 CO 0.00 0.00 0.00 -1.59 1.98 0.00 0.00 175.50 175.89 3i22 s LYS 85 N 8.64 1.36 0.49 -0.52 -2.85 -1.26 -5.08 119.74 120.51 3i22 s LYS 85 Ca 0.93 -0.89 0.07 0.00 -1.00 0.00 0.00 55.97 55.08 3i22 s LYS 85 Cb -0.18 0.37 0.01 0.00 -2.06 0.00 0.00 37.83 35.97 3i22 s LYS 85 CO 0.14 -0.64 0.39 -0.51 0.10 0.00 0.00 175.35 174.83 3i22 s LEU 86 N -3.45 3.01 0.00 2.77 1.43 -1.26 -1.44 118.68 119.74 3i22 s LEU 86 Ca 0.23 -1.03 0.00 0.00 -1.03 0.00 0.00 54.13 52.30 3i22 s LEU 86 Cb -0.03 -1.54 0.00 0.00 0.03 0.00 0.00 46.19 44.65 3i22 s LEU 86 CO 0.06 -0.90 0.00 0.00 0.23 0.00 0.00 176.35 175.74 3i22 n GLN 87 N -1.66 1.80 0.00 1.70 6.02 -1.09 -4.73 117.38 119.42 3i22 n GLN 87 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 57.00 3i22 n GLN 87 Cb 0.63 -0.36 0.00 0.00 1.02 0.00 0.00 30.24 31.53 3i22 n GLN 87 CO 0.00 0.00 0.00 1.58 -1.01 0.00 0.00 177.06 177.63 3i22 n HIS 88 N -0.29 0.00 -3.81 1.08 -0.00 -1.09 -4.05 115.22 107.06 3i22 n HIS 88 Ca 0.00 0.00 -0.12 0.00 -0.00 0.00 0.00 57.72 57.60 3i22 n HIS 88 Cb 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 29.99 29.90 3i22 n HIS 88 CO 0.00 0.00 0.00 0.96 -0.00 0.00 0.00 176.34 177.30 3i22 s ILE 89 N -1.78 0.07 -0.55 3.57 -4.36 -1.25 0.15 121.20 117.05 3i22 s ILE 89 Ca 0.00 -0.58 -0.16 0.00 -0.26 0.00 0.00 60.65 59.65 3i22 s ILE 89 Cb 0.00 -0.54 0.13 0.00 1.25 0.00 0.00 42.46 43.30 3i22 s ILE 89 CO 0.00 -0.32 0.52 -1.81 0.24 0.00 0.00 174.94 173.57 3i22 s ASP 90 N -1.37 6.20 0.38 4.36 1.11 0.78 -2.39 116.67 125.74 3i22 s ASP 90 Ca -0.14 -1.79 -0.19 0.00 0.18 0.00 0.00 52.55 50.61 3i22 s ASP 90 Cb -0.06 -2.22 -0.10 0.00 1.07 0.00 0.00 42.92 41.61 3i22 s ASP 90 CO 0.03 -0.87 0.87 -0.36 1.18 0.00 0.00 175.17 176.01 3i22 s PHE 91 N 1.64 3.35 0.00 4.23 2.99 -0.44 -3.12 117.98 126.63 3i22 s PHE 91 Ca 0.04 1.46 0.00 0.00 0.00 0.00 0.00 56.93 58.43 3i22 s PHE 91 Cb -0.29 -2.73 0.00 0.00 0.00 0.00 0.00 43.02 40.00 3i22 s PHE 91 CO 0.03 -0.01 0.00 1.33 -0.00 0.00 0.00 175.22 176.56 3i22 n VAL 92 N -0.47 0.00 0.00 -0.44 0.24 -1.11 -2.05 118.33 114.50 3i22 n VAL 92 Ca 0.05 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.35 3i22 n VAL 92 Cb 0.53 0.00 0.00 0.00 -1.47 0.00 0.00 33.84 32.90 3i22 n VAL 92 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 3i22 n ARG 93 N 0.00 0.00 0.00 7.34 1.74 -1.24 -3.21 116.66 121.30 3i22 n ARG 93 Ca 0.00 0.00 0.01 0.00 -0.77 0.00 0.00 57.85 57.09 3i22 n ARG 93 Cb 0.00 -0.51 0.01 0.00 -1.02 0.00 0.00 32.46 30.94 3i22 n ARG 93 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11