#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3m05 s ALA 2 N 0.00 1.48 0.16 0.00 0.00 -1.26 -5.23 121.76 116.92 3m05 s ALA 2 Ca 0.00 -0.75 0.06 0.00 0.00 0.00 0.00 51.96 51.27 3m05 s ALA 2 Cb 0.00 -1.05 -0.04 0.00 0.00 0.00 0.00 23.12 22.03 3m05 s ALA 2 CO 0.00 -0.62 0.05 0.95 0.00 0.00 0.00 175.76 176.14 3m05 s THR 3 N 1.64 4.03 0.35 0.00 -4.23 -1.26 0.31 115.64 116.47 3m05 s THR 3 Ca 0.03 -1.25 0.06 0.00 -1.18 0.00 0.00 61.69 59.34 3m05 s THR 3 Cb -0.14 -3.03 -0.07 0.00 1.34 0.00 0.00 72.50 70.60 3m05 s THR 3 CO -0.08 -0.09 0.01 -0.54 -0.54 0.00 0.00 174.62 173.39 3m05 s LYS 4 N -2.93 1.77 -0.16 3.99 -0.14 0.43 -2.83 119.74 119.86 3m05 s LYS 4 Ca 0.29 -1.97 0.01 0.00 -1.36 0.00 0.00 55.97 52.93 3m05 s LYS 4 Cb -0.10 -1.26 0.02 0.00 -1.68 0.00 0.00 37.83 34.82 3m05 s LYS 4 CO 0.20 -0.08 -0.17 -1.17 -0.76 0.00 0.00 175.35 173.37 3m05 s LEU 5 N -3.58 1.88 -0.16 3.17 2.96 0.48 -1.88 118.68 121.57 3m05 s LEU 5 Ca 0.35 -0.56 -0.07 0.00 -0.22 0.00 0.00 54.13 53.63 3m05 s LEU 5 Cb 0.08 -1.31 -0.04 0.00 0.50 0.00 0.00 46.19 45.42 3m05 s LEU 5 CO 0.16 -0.03 0.10 0.54 -1.32 0.00 0.00 176.35 175.80 3m05 s VAL 6 N 1.39 5.16 -0.19 1.68 0.11 -0.42 -0.60 120.40 127.53 3m05 s VAL 6 Ca 0.05 0.09 -0.03 0.00 -2.93 0.00 0.00 61.98 59.16 3m05 s VAL 6 Cb -0.13 -3.29 -0.01 0.00 -1.53 0.00 0.00 36.38 31.41 3m05 s VAL 6 CO -0.12 0.53 -0.06 -0.63 -3.33 0.00 0.00 175.10 171.49 3m05 s ILE 7 N -0.25 3.43 -0.14 7.04 1.01 0.34 -1.00 121.20 131.62 3m05 s ILE 7 Ca 0.10 -0.49 0.00 0.00 0.00 0.00 0.00 60.65 60.26 3m05 s ILE 7 Cb -0.12 -2.53 0.02 0.00 0.01 0.00 0.00 42.46 39.85 3m05 s ILE 7 CO 0.01 0.45 -0.13 0.00 0.00 0.00 0.00 174.94 175.27 3m05 s ALA 8 N 1.06 1.76 -0.15 9.38 0.00 -0.78 -1.38 121.76 131.64 3m05 s ALA 8 Ca 0.01 -0.83 -0.06 0.00 0.00 0.00 0.00 51.96 51.07 3m05 s ALA 8 Cb -0.15 -1.01 -0.04 0.00 0.00 0.00 0.00 23.12 21.92 3m05 s ALA 8 CO -0.00 -0.36 0.07 0.42 0.00 0.00 0.00 175.76 175.89 3m05 s ILE 9 N 1.47 4.86 0.08 0.00 1.09 0.28 -0.56 121.20 128.42 3m05 s ILE 9 Ca 0.04 -0.02 -0.15 0.00 -1.10 0.00 0.00 60.65 59.42 3m05 s ILE 9 Cb -0.13 -3.15 0.03 0.00 -1.06 0.00 0.00 42.46 38.15 3m05 s ILE 9 CO -0.09 0.51 0.35 -0.69 -0.10 0.00 0.00 174.94 174.92 3m05 s VAL 10 N -0.11 0.08 0.11 2.92 1.01 -0.23 -1.78 120.40 122.39 3m05 s VAL 10 Ca 0.07 -0.65 -0.30 0.00 0.00 0.00 0.00 61.98 61.10 3m05 s VAL 10 Cb -0.12 -1.09 -0.06 0.00 0.00 0.00 0.00 36.38 35.11 3m05 s VAL 10 CO 0.01 -0.36 1.13 -1.10 0.00 0.00 0.00 175.10 174.78 3m05 s GLN 11 N -3.21 4.52 0.33 2.72 -1.52 -1.26 -1.33 119.66 119.91 3m05 s GLN 11 Ca -0.01 1.70 0.11 0.00 -1.95 0.00 0.00 55.36 55.21 3m05 s GLN 11 Cb 0.01 -3.33 0.99 0.00 -0.22 0.00 0.00 33.01 30.46 3m05 s GLN 11 CO -0.08 -0.08 1.64 -0.44 -0.25 0.00 0.00 175.29 176.08 3m05 h ASP 12 N 6.03 0.25 -0.84 5.90 3.32 -1.85 0.12 116.42 129.34 3m05 h ASP 12 Ca -0.43 0.21 0.12 0.00 0.02 0.00 0.00 57.03 56.95 3m05 h ASP 12 Cb 1.21 0.23 -0.08 0.00 0.22 0.00 0.00 39.33 40.91 3m05 h ASP 12 CO 0.76 -0.21 0.46 0.07 -1.72 0.00 0.00 179.24 178.61 3m05 h LYS 13 N 0.21 0.70 -0.01 3.56 2.10 -1.93 -2.17 116.57 119.04 3m05 h LYS 13 Ca 0.69 -0.04 0.00 0.00 -2.00 0.00 0.00 60.65 59.29 3m05 h LYS 13 Cb 1.56 -0.16 0.00 0.00 -0.90 0.00 0.00 32.23 32.73 3m05 h LYS 13 CO -0.67 0.46 -0.28 -0.25 -2.00 0.00 0.00 179.45 176.71 3m05 n ASP 14 N -4.79 1.20 0.16 7.07 8.00 0.35 -4.27 116.55 124.27 3m05 n ASP 14 Ca 0.15 -1.01 0.01 0.00 0.71 0.00 0.00 54.79 54.65 3m05 n ASP 14 Cb 0.35 0.18 0.31 0.00 -0.02 0.00 0.00 41.12 41.94 3m05 n ASP 14 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3m05 h ALA 15 N 3.74 1.28 0.72 2.24 0.00 -0.69 -2.33 119.26 124.21 3m05 h ALA 15 Ca 0.00 -0.38 -0.04 0.00 0.00 0.00 0.00 54.91 54.49 3m05 h ALA 15 Cb 0.55 -0.07 0.01 0.00 0.00 0.00 0.00 17.79 18.27 3m05 h ALA 15 CO 0.00 0.53 -0.34 -0.91 0.00 0.00 0.00 179.25 178.53 3m05 h ASN 16 N 0.04 -0.81 -0.45 0.00 2.35 -1.74 -1.85 115.58 113.11 3m05 h ASN 16 Ca 0.00 0.03 0.09 0.00 -0.55 0.00 0.00 56.30 55.87 3m05 h ASN 16 Cb 0.74 0.21 -0.09 0.00 0.05 0.00 0.00 38.32 39.23 3m05 h ASN 16 CO 0.06 -0.51 -0.17 0.22 -1.65 0.00 0.00 177.43 175.38 3m05 h TYR 17 N -1.10 -0.40 0.43 1.19 3.20 -1.83 -2.60 116.97 115.85 3m05 h TYR 17 Ca -0.10 0.05 -0.01 0.00 3.14 0.00 0.00 58.73 61.81 3m05 h TYR 17 Cb 0.74 0.25 -0.03 0.00 1.54 0.00 0.00 36.73 39.22 3m05 h TYR 17 CO 0.03 -0.25 -0.51 1.25 -1.64 0.00 0.00 178.16 177.03 3m05 h LEU 18 N -0.07 -1.44 -0.93 2.82 6.46 -1.43 -0.64 115.31 120.08 3m05 h LEU 18 Ca 0.22 0.12 0.22 0.00 -0.12 0.00 0.00 57.88 58.32 3m05 h LEU 18 Cb 0.40 0.49 -0.12 0.00 -0.73 0.00 0.00 40.66 40.70 3m05 h LEU 18 CO -0.50 -0.65 0.48 0.77 -0.62 0.00 0.00 178.44 177.92 3m05 h SER 19 N -0.96 0.50 -0.51 1.25 4.64 -1.09 0.39 113.55 117.76 3m05 h SER 19 Ca -0.05 0.14 -0.02 0.00 -0.47 0.00 0.00 61.79 61.38 3m05 h SER 19 Cb 0.86 0.07 -0.02 0.00 -0.31 0.00 0.00 62.40 63.00 3m05 h SER 19 CO -0.11 0.07 0.22 0.44 -0.87 0.00 0.00 176.83 176.59 3m05 h ASP 20 N 0.51 0.68 -0.37 4.97 3.32 -1.08 -2.85 116.42 121.60 3m05 h ASP 20 Ca 0.58 -0.15 0.07 0.00 0.02 0.00 0.00 57.03 57.55 3m05 h ASP 20 Cb 1.07 -0.18 -0.06 0.00 0.22 0.00 0.00 39.33 40.38 3m05 h ASP 20 CO -0.48 0.64 0.01 1.56 -1.72 0.00 0.00 179.24 179.25 3m05 h GLN 21 N 0.67 0.11 -0.92 3.56 1.08 0.12 -0.78 115.11 118.97 3m05 h GLN 21 Ca 0.17 -0.01 0.14 0.00 -1.45 0.00 0.00 58.65 57.50 3m05 h GLN 21 Cb 0.16 -0.03 -0.07 0.00 -0.05 0.00 0.00 27.48 27.49 3m05 h GLN 21 CO -0.02 0.07 0.59 0.74 -0.95 0.00 0.00 178.83 179.26 3m05 h PHE 22 N 0.12 0.89 0.10 2.96 0.05 -0.74 -1.18 116.94 119.14 3m05 h PHE 22 Ca 0.18 0.03 -0.01 0.00 3.82 0.00 0.00 57.97 61.99 3m05 h PHE 22 Cb 0.25 -0.28 0.00 0.00 2.00 0.00 0.00 35.95 37.92 3m05 h PHE 22 CO -0.25 0.33 -0.05 0.82 -0.18 0.00 0.00 178.31 178.98 3m05 h ILE 23 N 0.75 0.92 0.00 -0.55 2.04 -1.20 1.08 117.51 120.55 3m05 h ILE 23 Ca 0.46 -1.35 0.00 0.00 1.00 0.00 0.00 64.86 64.97 3m05 h ILE 23 Cb 0.68 1.61 0.00 0.00 -0.74 0.00 0.00 36.82 38.37 3m05 h ILE 23 CO -0.22 0.27 0.00 0.47 0.00 0.00 0.00 178.15 178.66 3m05 n ASP 24 N -4.84 0.00 -0.08 1.72 9.92 -0.35 -0.46 116.55 122.47 3m05 n ASP 24 Ca -0.07 0.35 0.04 0.00 -0.53 0.00 0.00 54.79 54.58 3m05 n ASP 24 Cb 0.27 -0.36 0.06 0.00 -0.64 0.00 0.00 41.12 40.45 3m05 n ASP 24 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 3m05 n GLN 25 N -1.36 1.72 -2.98 -1.24 1.13 -0.47 -5.00 117.38 109.18 3m05 n GLN 25 Ca 0.00 -1.80 -0.14 0.00 -1.94 0.00 0.00 57.00 53.12 3m05 n GLN 25 Cb 0.00 -1.11 0.04 0.00 0.11 0.00 0.00 30.24 29.28 3m05 n GLN 25 CO 0.00 0.00 0.00 -1.71 -1.44 0.00 0.00 177.06 173.91 3m05 n ASN 26 N -0.79 -4.43 -4.21 1.08 2.85 0.40 -4.98 115.26 105.17 3m05 n ASN 26 Ca 0.07 -0.26 -0.35 0.00 -0.11 0.00 0.00 54.58 53.92 3m05 n ASN 26 Cb 0.48 -3.11 -0.14 0.00 1.24 0.00 0.00 39.78 38.25 3m05 n ASN 26 CO 0.00 0.00 0.00 -0.69 -2.11 0.00 0.00 177.26 174.46 3m05 s VAL 27 N -3.09 3.08 -0.89 3.44 1.01 0.36 -5.01 120.40 119.29 3m05 s VAL 27 Ca 0.28 -1.12 -0.25 0.00 0.00 0.00 0.00 61.98 60.90 3m05 s VAL 27 Cb -0.12 -2.65 0.04 0.00 0.00 0.00 0.00 36.38 33.64 3m05 s VAL 27 CO 0.35 0.06 1.42 -0.13 0.00 0.00 0.00 175.10 176.80 3m05 s ARG 28 N 1.32 3.36 0.10 2.72 0.52 -1.26 -4.28 118.95 121.43 3m05 s ARG 28 Ca -0.02 -0.68 0.03 0.00 -0.52 0.00 0.00 55.73 54.54 3m05 s ARG 28 Cb -0.18 -4.86 -0.04 0.00 0.52 0.00 0.00 34.95 30.39 3m05 s ARG 28 CO -0.02 -2.26 0.11 0.00 0.02 0.00 0.00 175.30 173.15 3m05 s ALA 29 N 5.65 3.63 -0.03 2.13 0.00 -1.26 -3.92 121.76 127.95 3m05 s ALA 29 Ca 0.44 -1.03 0.07 0.00 0.00 0.00 0.00 51.96 51.43 3m05 s ALA 29 Cb -0.04 -1.48 -0.02 0.00 0.00 0.00 0.00 23.12 21.59 3m05 s ALA 29 CO 0.01 0.70 -0.24 -0.08 0.00 0.00 0.00 175.76 176.15 3m05 s THR 30 N -1.48 1.93 -0.11 0.00 -1.32 -1.26 -5.01 115.64 108.39 3m05 s THR 30 Ca 0.30 -1.03 0.01 0.00 -1.21 0.00 0.00 61.69 59.76 3m05 s THR 30 Cb -0.12 -1.61 -0.02 0.00 -1.51 0.00 0.00 72.50 69.24 3m05 s THR 30 CO 0.23 0.54 -0.15 -0.75 -2.21 0.00 0.00 174.62 172.29 3m05 s LYS 31 N -0.44 3.12 0.25 7.08 2.20 -1.26 -4.41 119.74 126.27 3m05 s LYS 31 Ca 0.06 -0.71 0.10 0.00 -0.36 0.00 0.00 55.97 55.05 3m05 s LYS 31 Cb -0.11 -2.53 -0.04 0.00 -1.51 0.00 0.00 37.83 33.64 3m05 s LYS 31 CO 0.00 0.32 -0.04 -0.51 -0.36 0.00 0.00 175.35 174.76 3m05 s LEU 32 N 0.07 3.10 -0.30 5.43 1.02 0.80 -5.01 118.68 123.79 3m05 s LEU 32 Ca -0.06 -0.65 -0.09 0.00 0.02 0.00 0.00 54.13 53.35 3m05 s LEU 32 Cb -0.15 -1.66 -0.01 0.00 0.02 0.00 0.00 46.19 44.39 3m05 s LEU 32 CO 0.05 0.03 0.13 -0.55 0.02 0.00 0.00 176.35 176.03 3m05 s SER 33 N -3.45 5.44 0.49 2.29 0.15 -1.26 -2.05 113.70 115.31 3m05 s SER 33 Ca 0.30 -0.52 0.02 0.00 0.70 0.00 0.00 55.95 56.45 3m05 s SER 33 Cb -0.07 -1.98 -0.01 0.00 -1.71 0.00 0.00 66.02 62.26 3m05 s SER 33 CO 0.18 -0.18 0.06 0.42 1.20 0.00 0.00 173.24 174.93 3m05 s THR 34 N 1.60 0.80 0.15 6.45 -4.23 -0.93 -4.94 115.64 114.54 3m05 s THR 34 Ca 0.04 -2.00 0.07 0.00 -1.18 0.00 0.00 61.69 58.63 3m05 s THR 34 Cb -0.17 -2.11 -0.04 0.00 1.34 0.00 0.00 72.50 71.52 3m05 s THR 34 CO 0.05 0.00 -0.16 0.42 -0.54 0.00 0.00 174.62 174.39 3m05 s THR 35 N -3.01 1.61 0.05 3.99 -4.23 -1.26 -1.36 115.64 111.43 3m05 s THR 35 Ca 0.08 -1.85 -0.27 0.00 -1.18 0.00 0.00 61.69 58.48 3m05 s THR 35 Cb 0.00 -1.72 0.09 0.00 1.34 0.00 0.00 72.50 72.21 3m05 s THR 35 CO 0.06 -0.37 1.20 -0.83 -0.54 0.00 0.00 174.62 174.14 3m05 s GLY 36 N -2.60 -0.12 0.00 3.99 0.00 -0.04 -4.86 107.32 103.69 3m05 s GLY 36 Ca 0.13 0.06 0.00 0.00 0.00 0.00 0.00 44.72 44.91 3m05 s GLY 36 CO 0.05 3.42 0.00 0.61 0.00 0.00 0.00 173.10 177.18 3m05 n GLY 37 N -0.75 -0.52 0.36 0.20 0.00 -1.26 -1.98 105.19 101.24 3m05 n GLY 37 Ca -0.01 -1.71 0.09 0.00 0.00 0.00 0.00 46.02 44.39 3m05 n GLY 37 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 3m05 h PHE 38 N 0.00 1.10 0.00 1.61 3.57 -2.02 0.12 116.94 121.32 3m05 h PHE 38 Ca 0.00 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.53 3m05 h PHE 38 Cb 0.00 -0.34 0.00 0.00 2.79 0.00 0.00 35.95 38.40 3m05 h PHE 38 CO 0.00 0.37 -0.25 1.28 -2.23 0.00 0.00 178.31 177.48 3m05 n LEU 39 N -4.68 0.44 -3.16 0.59 7.99 -1.26 -4.92 117.00 111.99 3m05 n LEU 39 Ca 0.20 0.34 -0.19 0.00 -0.01 0.00 0.00 56.01 56.34 3m05 n LEU 39 Cb 0.42 -0.34 0.07 0.00 -0.11 0.00 0.00 43.42 43.47 3m05 n LEU 39 CO 0.25 -0.02 0.18 1.67 -1.51 0.00 0.00 177.39 177.97 3m05 n GLN 40 N -1.78 -6.61 -1.14 3.23 7.27 0.40 -4.99 117.38 113.76 3m05 n GLN 40 Ca 0.06 0.72 -0.05 0.00 0.07 0.00 0.00 57.00 57.80 3m05 n GLN 40 Cb 0.38 -5.43 0.02 0.00 2.41 0.00 0.00 30.24 27.62 3m05 n GLN 40 CO 0.00 0.00 0.00 -1.13 0.07 0.00 0.00 177.06 176.00 3m05 n SER 41 N -2.52 0.34 -4.75 1.69 3.41 -0.84 -4.50 113.62 106.45 3m05 n SER 41 Ca -0.06 -1.27 -0.38 0.00 -0.26 0.00 0.00 58.87 56.90 3m05 n SER 41 Cb 0.58 -0.13 -0.06 0.00 -0.26 0.00 0.00 64.21 64.34 3m05 n SER 41 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 3m05 s GLY 42 N -2.89 2.48 0.00 5.00 0.00 -1.26 -0.86 107.32 109.79 3m05 s GLY 42 Ca 0.14 -0.12 0.00 0.00 0.00 0.00 0.00 44.72 44.75 3m05 s GLY 42 CO 0.09 0.69 0.00 1.16 0.00 0.00 0.00 173.10 175.04 3m05 n ASN 43 N 3.12 0.84 -3.92 1.64 2.04 -0.47 -4.33 115.26 114.20 3m05 n ASN 43 Ca -0.08 -0.23 -0.11 0.00 -0.44 0.00 0.00 54.58 53.72 3m05 n ASN 43 Cb 0.52 0.00 -0.13 0.00 -2.53 0.00 0.00 39.78 37.64 3m05 n ASN 43 CO 0.00 0.00 0.00 0.42 -0.44 0.00 0.00 177.26 177.24 3m05 s THR 44 N -0.49 0.07 0.02 5.53 -4.23 -0.44 -2.18 115.64 113.91 3m05 s THR 44 Ca 0.00 -0.34 0.03 0.00 -1.18 0.00 0.00 61.69 60.20 3m05 s THR 44 Cb 0.00 -0.12 -0.04 0.00 1.34 0.00 0.00 72.50 73.68 3m05 s THR 44 CO 0.00 -0.18 -0.04 -0.89 -0.54 0.00 0.00 174.62 172.98 3m05 s THR 45 N -0.54 3.85 0.00 3.99 2.01 -0.87 -1.07 115.64 123.01 3m05 s THR 45 Ca -0.06 -0.77 0.00 0.00 0.31 0.00 0.00 61.69 61.18 3m05 s THR 45 Cb -0.04 -2.71 0.00 0.00 0.01 0.00 0.00 72.50 69.76 3m05 s THR 45 CO -0.00 0.34 0.00 0.49 -0.69 0.00 0.00 174.62 174.76 3m05 n PHE 46 N 1.34 -0.08 0.00 4.92 3.72 0.28 -0.14 117.46 127.50 3m05 n PHE 46 Ca -0.14 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.26 3m05 n PHE 46 Cb 0.52 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.06 3m05 n PHE 46 CO 0.00 0.00 0.00 -0.89 -0.05 0.00 0.00 176.76 175.82 3m05 n ILE 48 N -0.03 0.00 -3.09 4.37 5.41 -0.17 -1.87 119.36 123.98 3m05 n ILE 48 Ca 0.00 0.00 -0.42 0.00 1.00 0.00 0.00 62.75 63.33 3m05 n ILE 48 Cb 0.00 0.00 -0.06 0.00 -0.71 0.00 0.00 39.64 38.87 3m05 n ILE 48 CO 0.00 0.00 0.00 -0.83 0.00 0.00 0.00 176.55 175.72 3m05 s GLY 49 N 0.00 1.72 0.06 7.39 0.00 -1.25 -1.30 107.32 113.93 3m05 s GLY 49 Ca 0.00 -0.97 -0.08 0.00 0.00 0.00 0.00 44.72 43.67 3m05 s GLY 49 CO 0.00 1.54 0.17 -1.50 0.00 0.00 0.00 173.10 173.31 3m05 s ILE 50 N 2.82 0.13 0.31 0.90 2.07 -0.79 -4.76 121.20 121.88 3m05 s ILE 50 Ca 0.25 -1.05 -0.29 0.00 -1.41 0.00 0.00 60.65 58.14 3m05 s ILE 50 Cb -0.14 -1.08 -0.10 0.00 0.13 0.00 0.00 42.46 41.27 3m05 s ILE 50 CO 0.17 -0.58 1.28 -1.83 -1.91 0.00 0.00 174.94 172.07 3m05 s GLU 51 N -3.06 4.40 0.28 3.50 1.03 -1.26 -0.43 118.70 123.16 3m05 s GLU 51 Ca -0.01 2.15 0.02 0.00 0.03 0.00 0.00 54.97 57.15 3m05 s GLU 51 Cb 0.01 -3.10 0.67 0.00 -0.80 0.00 0.00 34.13 30.91 3m05 s GLU 51 CO -0.07 -0.14 1.69 1.49 -1.33 0.00 0.00 175.26 176.90 3m05 h GLU 52 N 3.69 0.36 0.00 -4.83 4.81 -0.45 0.13 114.58 118.29 3m05 h GLU 52 Ca -0.48 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 58.73 3m05 h GLU 52 Cb 1.22 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 30.52 3m05 h GLU 52 CO 0.67 0.24 0.00 1.05 -0.73 0.00 0.00 179.01 180.24 3m05 h GLU 53 N 0.37 0.00 -0.01 1.92 9.09 -1.92 -2.64 114.58 121.40 3m05 h GLU 53 Ca 0.53 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.94 3m05 h GLU 53 Cb 0.98 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 28.08 3m05 h GLU 53 CO -0.53 0.00 -0.47 0.54 0.05 0.00 0.00 179.01 178.60 3m05 n ARG 54 N -2.35 2.08 -0.05 1.06 1.74 0.46 -4.64 116.66 114.96 3m05 n ARG 54 Ca -0.01 -0.40 -0.09 0.00 -0.77 0.00 0.00 57.85 56.59 3m05 n ARG 54 Cb 0.08 -1.19 -0.03 0.00 -1.02 0.00 0.00 32.46 30.30 3m05 n ARG 54 CO 0.00 0.00 0.00 0.28 -1.52 0.00 0.00 177.63 176.39 3m05 h VAL 55 N 0.85 0.30 -0.88 1.55 2.07 -1.46 -2.11 116.25 116.56 3m05 h VAL 55 Ca 0.00 0.00 0.15 0.00 0.82 0.00 0.00 66.70 67.67 3m05 h VAL 55 Cb 0.42 0.30 -0.09 0.00 -1.52 0.00 0.00 31.29 30.39 3m05 h VAL 55 CO 0.00 0.00 0.48 -0.65 0.02 0.00 0.00 177.57 177.42 3m05 h PRO 56 N -0.31 0.67 0.15 1.57 0.11 -1.82 0.36 132.00 132.73 3m05 h PRO 56 Ca 0.13 -0.04 0.01 0.00 0.11 0.00 0.00 66.00 66.21 3m05 h PRO 56 Cb 0.52 -0.15 -0.04 0.00 0.11 0.00 0.00 31.00 31.43 3m05 h PRO 56 CO -0.42 0.44 -0.45 1.49 -0.21 0.00 0.00 178.00 178.85 3m05 h GLU 57 N 0.69 -0.68 -1.00 1.05 4.81 -1.71 -1.62 114.58 116.11 3m05 h GLU 57 Ca 0.48 0.05 0.18 0.00 -0.13 0.00 0.00 59.36 59.93 3m05 h GLU 57 Cb 0.65 0.16 -0.10 0.00 0.63 0.00 0.00 28.75 30.09 3m05 h GLU 57 CO -0.35 -0.46 0.62 0.28 -0.73 0.00 0.00 179.01 178.37 3m05 h VAL 58 N -0.71 0.75 -0.63 0.32 2.07 -0.64 -1.28 116.25 116.12 3m05 h VAL 58 Ca 0.01 -0.28 -0.08 0.00 0.82 0.00 0.00 66.70 67.17 3m05 h VAL 58 Cb 0.72 -0.13 -0.02 0.00 -1.52 0.00 0.00 31.29 30.34 3m05 h VAL 58 CO -0.24 0.15 0.08 -0.07 0.02 0.00 0.00 177.57 177.50 3m05 h LEU 59 N 0.80 1.03 -1.22 2.57 3.38 -0.34 -2.20 115.31 119.34 3m05 h LEU 59 Ca 0.56 -0.27 -0.06 0.00 0.09 0.00 0.00 57.88 58.20 3m05 h LEU 59 Cb 0.83 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 41.29 3m05 h LEU 59 CO -0.36 1.05 -0.12 -0.08 0.09 0.00 0.00 178.44 179.02 3m05 h GLU 60 N 0.98 0.39 -0.76 1.13 4.57 -0.35 0.70 114.58 121.24 3m05 h GLU 60 Ca 0.19 -0.10 -0.03 0.00 -1.18 0.00 0.00 59.36 58.23 3m05 h GLU 60 Cb 0.47 -0.05 -0.03 0.00 -0.16 0.00 0.00 28.75 28.98 3m05 h GLU 60 CO 0.02 0.52 0.34 0.82 -1.18 0.00 0.00 179.01 179.53 3m05 h ILE 61 N 0.37 1.24 0.20 2.32 2.04 -0.80 -2.32 117.51 120.56 3m05 h ILE 61 Ca 0.07 -0.71 -0.01 0.00 1.00 0.00 0.00 64.86 65.21 3m05 h ILE 61 Cb 0.44 0.29 0.00 0.00 -0.74 0.00 0.00 36.82 36.81 3m05 h ILE 61 CO 0.02 0.30 -0.09 0.40 0.00 0.00 0.00 178.15 178.78 3m05 h ILE 62 N 1.08 0.72 -0.63 -0.67 2.04 -0.72 -2.66 117.51 116.68 3m05 h ILE 62 Ca 0.26 -1.04 0.11 0.00 1.00 0.00 0.00 64.86 65.18 3m05 h ILE 62 Cb 0.14 1.20 -0.12 0.00 -0.74 0.00 0.00 36.82 37.30 3m05 h ILE 62 CO -0.03 0.18 -0.34 0.50 0.00 0.00 0.00 178.15 178.46 3m05 h LYS 63 N -0.90 -0.14 -0.82 2.37 3.64 -0.87 0.88 116.57 120.73 3m05 h LYS 63 Ca -0.03 0.01 0.05 0.00 -1.27 0.00 0.00 60.65 59.41 3m05 h LYS 63 Cb 0.50 0.03 -0.05 0.00 -0.41 0.00 0.00 32.23 32.30 3m05 h LYS 63 CO 0.04 -0.10 0.51 0.87 -2.27 0.00 0.00 179.45 178.51 3m05 h LYS 64 N -0.15 0.94 0.00 1.90 1.57 -1.51 0.18 116.57 119.50 3m05 h LYS 64 Ca 0.24 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.96 3m05 h LYS 64 Cb 0.55 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.65 3m05 h LYS 64 CO -0.71 0.62 0.00 0.00 -0.57 0.00 0.00 179.45 178.79 3m05 h ALA 65 N 1.37 1.00 0.00 3.86 0.00 -0.58 -3.39 119.26 121.51 3m05 h ALA 65 Ca 0.34 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.25 3m05 h ALA 65 Cb 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.88 3m05 h ALA 65 CO -0.15 0.00 -0.00 -1.13 0.00 0.00 0.00 179.25 177.97 3m05 n SER 66 N -2.51 0.00 -4.49 0.00 3.41 0.09 -4.80 113.62 105.33 3m05 n SER 66 Ca 0.04 -1.00 -0.33 0.00 -0.26 0.00 0.00 58.87 57.33 3m05 n SER 66 Cb 0.42 -0.00 0.13 0.00 -0.26 0.00 0.00 64.21 64.50 3m05 n SER 66 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3m05 n HIS 67 N 0.00 -0.80 -2.33 7.33 1.44 0.62 -0.70 115.22 120.78 3m05 n HIS 67 Ca 0.00 0.28 -0.41 0.00 -2.01 0.00 0.00 57.72 55.58 3m05 n HIS 67 Cb 0.50 -1.85 -0.03 0.00 0.12 0.00 0.00 29.99 28.73 3m05 n HIS 67 CO 0.00 0.00 0.00 0.99 -2.81 0.00 0.00 176.34 174.52 3m05 s THR 68 N -2.41 3.54 0.32 0.61 2.01 -1.26 -3.10 115.64 115.35 3m05 s THR 68 Ca 0.60 1.24 -0.02 0.00 0.31 0.00 0.00 61.69 63.81 3m05 s THR 68 Cb -0.23 -3.79 -0.00 0.00 0.01 0.00 0.00 72.50 68.49 3m05 s THR 68 CO 0.64 0.17 0.43 -0.13 -0.69 0.00 0.00 174.62 175.04 3m05 s ARG 69 N 0.12 1.81 0.01 4.92 0.52 -0.08 -4.87 118.95 121.38 3m05 s ARG 69 Ca 0.56 -1.73 0.02 0.00 -0.52 0.00 0.00 55.73 54.06 3m05 s ARG 69 Cb -0.33 0.42 -0.04 0.00 0.52 0.00 0.00 34.95 35.52 3m05 s ARG 69 CO 0.35 -0.74 -0.02 -1.21 0.02 0.00 0.00 175.30 173.71 3m05 s GLU 70 N -3.26 2.69 0.09 3.54 2.02 -1.26 0.32 118.70 122.84 3m05 s GLU 70 Ca 0.31 -0.67 0.01 0.00 0.02 0.00 0.00 54.97 54.65 3m05 s GLU 70 Cb 0.00 -2.61 -0.04 0.00 0.10 0.00 0.00 34.13 31.59 3m05 s GLU 70 CO 0.19 0.61 -0.06 -1.21 0.02 0.00 0.00 175.26 174.81 3m05 s GLU 71 N -1.59 0.78 0.59 1.61 2.02 0.28 -4.90 118.70 117.48 3m05 s GLU 71 Ca 0.19 -1.26 -0.05 0.00 0.02 0.00 0.00 54.97 53.87 3m05 s GLU 71 Cb -0.11 -0.17 0.02 0.00 0.10 0.00 0.00 34.13 33.97 3m05 s GLU 71 CO 0.10 -0.02 0.88 -0.06 0.02 0.00 0.00 175.26 176.19 3m05 s PHE 72 N -3.43 3.16 -0.02 1.61 0.08 -1.26 0.64 117.98 118.76 3m05 s PHE 72 Ca 0.09 0.51 0.01 0.00 0.12 0.00 0.00 56.93 57.66 3m05 s PHE 72 Cb 0.04 -2.77 0.01 0.00 -0.57 0.00 0.00 43.02 39.72 3m05 s PHE 72 CO -0.05 -0.88 -0.05 0.95 -0.10 0.00 0.00 175.22 175.09 3m05 s THR 74 N -2.97 0.46 -0.40 0.64 -4.23 -1.26 -4.92 115.64 102.96 3m05 s THR 74 Ca 0.55 -0.18 -0.26 0.00 -1.18 0.00 0.00 61.69 60.62 3m05 s THR 74 Cb -0.10 -0.43 0.02 0.00 1.34 0.00 0.00 72.50 73.32 3m05 s THR 74 CO 0.44 0.16 0.95 -2.84 -0.54 0.00 0.00 174.62 172.78 3m05 s PRO 75 N 0.29 3.77 0.00 3.99 0.02 -1.26 -5.03 135.00 136.78 3m05 s PRO 75 Ca -0.03 0.49 0.00 0.00 0.02 0.00 0.00 61.00 61.48 3m05 s PRO 75 Cb -0.07 -3.84 0.00 0.00 0.02 0.00 0.00 34.50 30.61 3m05 s PRO 75 CO -0.00 -1.04 0.00 0.43 -0.33 0.00 0.00 177.00 176.05 3m05 n SER 76 N 6.95 0.00 -0.05 2.53 7.64 -1.26 -5.15 113.62 124.28 3m05 n SER 76 Ca 0.07 0.00 -0.14 0.00 1.01 0.00 0.00 58.87 59.82 3m05 n SER 76 Cb 0.48 0.00 -0.12 0.00 -1.01 0.00 0.00 64.21 63.56 3m05 n SER 76 CO 0.00 0.00 0.00 0.22 -3.01 0.00 0.00 175.04 172.25 3m05 h TYR 89 N 2.61 0.01 -2.45 1.43 5.03 -2.09 -3.57 116.97 117.94 3m05 h TYR 89 Ca 0.00 -0.01 -0.53 0.00 2.58 0.00 0.00 58.73 60.78 3m05 h TYR 89 Cb 0.00 -0.00 -0.04 0.00 1.55 0.00 0.00 36.73 38.24 3m05 h TYR 89 CO 0.00 0.80 -0.50 -1.25 -1.32 0.00 0.00 178.16 175.89 3m05 s PRO 90 N -3.04 3.16 0.10 1.82 0.05 -1.26 -4.60 135.00 131.23 3m05 s PRO 90 Ca -0.18 -0.81 -0.00 0.00 0.05 0.00 0.00 61.00 60.06 3m05 s PRO 90 Cb -0.01 -2.77 -0.04 0.00 0.05 0.00 0.00 34.50 31.73 3m05 s PRO 90 CO 0.69 0.47 -0.00 -1.50 0.05 0.00 0.00 177.00 176.70 3m05 s ILE 91 N -1.87 0.32 -0.35 0.56 2.07 -1.26 -4.95 121.20 115.71 3m05 s ILE 91 Ca 0.33 -1.89 -0.18 0.00 -1.41 0.00 0.00 60.65 57.51 3m05 s ILE 91 Cb -0.10 -1.80 -0.00 0.00 0.13 0.00 0.00 42.46 40.69 3m05 s ILE 91 CO 0.26 -0.73 0.48 -0.75 -1.91 0.00 0.00 174.94 172.29 3m05 s LYS 92 N -3.95 3.59 0.22 3.50 2.20 -1.26 -4.17 119.74 119.87 3m05 s LYS 92 Ca 0.16 -0.23 0.11 0.00 -0.36 0.00 0.00 55.97 55.65 3m05 s LYS 92 Cb 0.07 -3.81 -0.05 0.00 -1.51 0.00 0.00 37.83 32.53 3m05 s LYS 92 CO -0.03 -0.63 -0.21 0.14 -0.36 0.00 0.00 175.35 174.26 3m05 s VAL 93 N 2.32 2.24 0.09 4.02 -7.23 0.21 -4.86 120.40 117.18 3m05 s VAL 93 Ca 0.17 -2.15 -0.16 0.00 -1.81 0.00 0.00 61.98 58.03 3m05 s VAL 93 Cb -0.16 -2.12 -0.07 0.00 0.56 0.00 0.00 36.38 34.60 3m05 s VAL 93 CO 0.13 -0.29 0.53 -1.58 -0.31 0.00 0.00 175.10 173.58 3m05 s GLN 94 N -3.05 4.05 0.14 4.82 0.74 -1.26 0.10 119.66 125.20 3m05 s GLN 94 Ca 0.23 0.56 -0.11 0.00 0.05 0.00 0.00 55.36 56.09 3m05 s GLN 94 Cb -0.06 -3.09 0.01 0.00 1.10 0.00 0.00 33.01 30.96 3m05 s GLN 94 CO 0.11 0.57 0.31 0.14 -0.55 0.00 0.00 175.29 175.87 3m05 s VAL 95 N -1.27 0.08 0.00 1.34 -7.23 0.15 -4.93 120.40 108.54 3m05 s VAL 95 Ca 0.32 -1.11 0.00 0.00 -1.81 0.00 0.00 61.98 59.38 3m05 s VAL 95 Cb -0.17 -1.56 0.00 0.00 0.56 0.00 0.00 36.38 35.21 3m05 s VAL 95 CO 0.18 -0.37 0.00 0.61 -0.31 0.00 0.00 175.10 175.21 3m05 n GLY 96 N -0.19 -0.03 0.00 2.32 0.00 -1.26 -0.90 105.19 105.12 3m05 n GLY 96 Ca -0.11 -0.98 0.00 0.00 0.00 0.00 0.00 46.02 44.93 3m05 n GLY 96 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3m05 n GLY 97 N 0.00 2.06 2.86 -0.02 0.00 0.12 -4.70 105.19 105.51 3m05 n GLY 97 Ca 0.00 -1.54 -0.14 0.00 0.00 0.00 0.00 46.02 44.34 3m05 n GLY 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3m05 s ALA 98 N -0.83 -0.11 0.03 4.61 0.00 -1.23 -4.19 121.76 120.05 3m05 s ALA 98 Ca 0.00 0.46 0.02 0.00 0.00 0.00 0.00 51.96 52.44 3m05 s ALA 98 Cb 0.00 -0.32 -0.04 0.00 0.00 0.00 0.00 23.12 22.76 3m05 s ALA 98 CO 0.00 -0.12 0.03 -0.08 0.00 0.00 0.00 175.76 175.59 3m05 s THR 99 N 0.98 4.30 -0.14 0.00 -1.32 -0.74 -4.97 115.64 113.75 3m05 s THR 99 Ca -0.08 -0.66 -0.10 0.00 -1.21 0.00 0.00 61.69 59.64 3m05 s THR 99 Cb -0.11 -2.97 0.04 0.00 -1.51 0.00 0.00 72.50 67.95 3m05 s THR 99 CO -0.04 0.28 0.35 0.54 -2.21 0.00 0.00 174.62 173.54 3m05 s VAL 100 N -1.19 -0.01 0.04 5.08 0.11 -1.26 -0.56 120.40 122.60 3m05 s VAL 100 Ca 0.23 0.05 0.08 0.00 -2.93 0.00 0.00 61.98 59.41 3m05 s VAL 100 Cb -0.12 -0.50 -0.03 0.00 -1.53 0.00 0.00 36.38 34.20 3m05 s VAL 100 CO 0.14 0.02 -0.23 -0.76 -3.33 0.00 0.00 175.10 170.94 3m05 s LEU 101 N 0.70 2.33 -0.17 2.54 1.43 -0.48 -4.98 118.68 120.04 3m05 s LEU 101 Ca -0.04 -0.53 0.01 0.00 -1.03 0.00 0.00 54.13 52.54 3m05 s LEU 101 Cb -0.05 -1.37 0.02 0.00 0.03 0.00 0.00 46.19 44.82 3m05 s LEU 101 CO -0.05 0.26 -0.19 0.54 0.23 0.00 0.00 176.35 177.14 3m05 s VAL 102 N -0.85 1.97 0.17 -1.59 0.11 -1.26 -0.51 120.40 118.45 3m05 s VAL 102 Ca 0.13 -0.89 0.11 0.00 -2.93 0.00 0.00 61.98 58.39 3m05 s VAL 102 Cb -0.10 -1.78 -0.04 0.00 -1.53 0.00 0.00 36.38 32.93 3m05 s VAL 102 CO 0.03 0.53 -0.20 -1.48 -3.33 0.00 0.00 175.10 170.64 3m05 s LEU 103 N 1.25 2.57 0.54 2.54 2.34 0.23 -4.95 118.68 123.20 3m05 s LEU 103 Ca 0.03 -0.75 -0.20 0.00 0.06 0.00 0.00 54.13 53.27 3m05 s LEU 103 Cb -0.13 -1.33 -0.06 0.00 -0.56 0.00 0.00 46.19 44.11 3m05 s LEU 103 CO -0.11 0.13 1.15 -2.16 -1.06 0.00 0.00 176.35 174.30 3m05 s PRO 104 N -2.58 3.34 -0.11 1.48 0.04 -1.26 -0.38 135.00 135.52 3m05 s PRO 104 Ca 0.21 1.67 0.01 0.00 0.04 0.00 0.00 61.00 62.93 3m05 s PRO 104 Cb -0.09 -2.04 0.02 0.00 0.04 0.00 0.00 34.50 32.43 3m05 s PRO 104 CO 0.11 -0.87 -0.13 0.54 0.04 0.00 0.00 177.00 176.68 3m05 s VAL 105 N -1.71 1.35 0.17 -0.36 0.11 -1.13 -4.73 120.40 114.10 3m05 s VAL 105 Ca 0.73 -0.54 -0.14 0.00 -2.93 0.00 0.00 61.98 59.09 3m05 s VAL 105 Cb -0.26 -1.26 0.05 0.00 -1.53 0.00 0.00 36.38 33.38 3m05 s VAL 105 CO 0.29 0.41 1.80 0.44 -3.33 0.00 0.00 175.10 174.71 3m05 h ASP 106 N 7.59 0.40 -4.57 3.54 3.32 -1.97 -3.42 116.42 121.31 3m05 h ASP 106 Ca -0.32 0.01 -0.13 0.00 0.02 0.00 0.00 57.03 56.61 3m05 h ASP 106 Cb 1.16 -0.07 -0.22 0.00 0.22 0.00 0.00 39.33 40.42 3m05 h ASP 106 CO 0.48 0.28 -0.33 -1.58 -1.72 0.00 0.00 179.24 176.37 3m05 s GLN 107 N -6.14 0.53 -0.04 3.56 0.74 -1.26 -5.03 119.66 112.02 3m05 s GLN 107 Ca -0.13 0.01 -0.01 0.00 0.05 0.00 0.00 55.36 55.28 3m05 s GLN 107 Cb 0.12 0.24 0.03 0.00 1.10 0.00 0.00 33.01 34.50 3m05 s GLN 107 CO 0.73 -0.12 0.05 0.12 -0.55 0.00 0.00 175.29 175.51 3m05 s PHE 108 N -0.79 0.10 0.02 1.67 5.36 -1.26 -5.11 117.98 117.97 3m05 s PHE 108 Ca -0.09 0.20 0.08 0.00 -0.96 0.00 0.00 56.93 56.16 3m05 s PHE 108 Cb -0.04 -0.44 -0.02 0.00 -0.34 0.00 0.00 43.02 42.17 3m05 s PHE 108 CO 0.03 -0.17 -0.22 -1.21 -1.46 0.00 0.00 175.22 172.18 3m05 s GLU 109 N 1.87 1.62 -0.07 10.12 0.41 -1.26 -5.13 118.70 126.26 3m05 s GLU 109 Ca 0.01 -0.92 0.01 0.00 -0.41 0.00 0.00 54.97 53.66 3m05 s GLU 109 Cb -0.12 -1.69 -0.03 0.00 -1.78 0.00 0.00 34.13 30.51 3m05 s GLU 109 CO -0.03 0.45 -0.09 0.50 -0.49 0.00 0.00 175.26 175.60 3m05 s ARG 110 N -0.95 2.80 0.00 1.61 3.52 -1.26 -5.27 118.95 119.40 3m05 s ARG 110 Ca 0.09 -0.59 0.01 0.00 -0.13 0.00 0.00 55.73 55.11 3m05 s ARG 110 Cb -0.09 -2.57 0.01 0.00 -1.56 0.00 0.00 34.95 30.74 3m05 s ARG 110 CO 0.01 0.59 0.54 1.19 -0.81 0.00 0.00 175.30 176.82