#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pu1 n SER 2 N 0.00 0.00 -3.19 7.83 2.88 0.77 -4.96 113.62 116.94 1pu1 n SER 2 Ca 0.00 -1.25 -0.19 0.00 -1.33 0.00 0.00 58.87 56.10 1pu1 n SER 2 Cb 0.00 -0.05 0.15 0.00 -0.75 0.00 0.00 64.21 63.56 1pu1 n SER 2 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1pu1 n LEU 3 N 0.00 0.00 -4.35 2.46 4.77 -1.19 -4.93 117.00 113.77 1pu1 n LEU 3 Ca 0.00 -0.81 -0.18 0.00 -0.03 0.00 0.00 56.01 54.99 1pu1 n LEU 3 Cb 0.55 -0.65 -0.10 0.00 -2.33 0.00 0.00 43.42 40.89 1pu1 n LEU 3 CO 0.00 -1.54 -0.29 -0.13 -1.33 0.00 0.00 177.39 174.10 1pu1 s ARG 4 N -4.69 1.42 -0.37 3.23 1.81 -1.26 -5.08 118.95 114.01 1pu1 s ARG 4 Ca 0.47 -1.76 -0.28 0.00 -1.72 0.00 0.00 55.73 52.44 1pu1 s ARG 4 Cb -0.03 -0.51 -0.03 0.00 -0.45 0.00 0.00 34.95 33.92 1pu1 s ARG 4 CO 0.35 -0.20 2.01 0.15 -0.68 0.00 0.00 175.30 176.93 1pu1 s LYS 5 N -3.94 2.98 -0.52 3.54 -0.14 -1.26 -4.90 119.74 115.50 1pu1 s LYS 5 Ca 0.34 1.46 -0.28 0.00 -1.36 0.00 0.00 55.97 56.13 1pu1 s LYS 5 Cb 0.07 -4.33 0.01 0.00 -1.68 0.00 0.00 37.83 31.90 1pu1 s LYS 5 CO 0.12 -2.27 1.48 -0.51 -0.76 0.00 0.00 175.35 173.41 1pu1 s LEU 6 N 8.41 3.43 0.54 3.17 1.43 -1.26 -4.89 118.68 129.51 1pu1 s LEU 6 Ca 0.86 0.47 0.08 0.00 -1.03 0.00 0.00 54.13 54.51 1pu1 s LEU 6 Cb -0.23 -3.13 0.06 0.00 0.03 0.00 0.00 46.19 42.92 1pu1 s LEU 6 CO 0.31 -1.72 0.62 0.42 0.23 0.00 0.00 176.35 176.21 1pu1 s THR 7 N 6.29 2.12 0.37 5.49 -4.23 -1.26 -4.93 115.64 119.48 1pu1 s THR 7 Ca 0.57 -1.18 0.15 0.00 -1.18 0.00 0.00 61.69 60.05 1pu1 s THR 7 Cb -0.12 -2.30 0.36 0.00 1.34 0.00 0.00 72.50 71.78 1pu1 s THR 7 CO 0.27 0.00 1.76 -0.33 -0.54 0.00 0.00 174.62 175.78 1pu1 h GLU 8 N 0.47 0.46 -0.24 3.99 5.08 -1.98 -0.22 114.58 122.15 1pu1 h GLU 8 Ca -0.34 -0.03 -0.03 0.00 -1.00 0.00 0.00 59.36 57.96 1pu1 h GLU 8 Cb 1.29 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 30.43 1pu1 h GLU 8 CO 0.48 0.31 0.03 0.78 -1.00 0.00 0.00 179.01 179.60 1pu1 h GLY 9 N 0.48 0.43 1.21 -3.84 0.00 -1.97 0.19 103.07 99.57 1pu1 h GLY 9 Ca 0.61 -0.29 -0.11 0.00 0.00 0.00 0.00 47.33 47.53 1pu1 h GLY 9 CO -0.35 0.27 -0.12 -0.55 0.00 0.00 0.00 176.54 175.79 1pu1 h ASP 10 N 0.19 0.93 -0.63 0.19 5.19 -1.69 0.37 116.42 120.97 1pu1 h ASP 10 Ca 0.07 -0.30 -0.07 0.00 -0.62 0.00 0.00 57.03 56.11 1pu1 h ASP 10 Cb 0.35 -0.25 -0.03 0.00 0.18 0.00 0.00 39.33 39.58 1pu1 h ASP 10 CO 0.01 1.05 0.14 -0.07 -3.12 0.00 0.00 179.24 177.25 1pu1 h LEU 11 N 0.83 0.98 -0.53 1.55 4.07 -1.01 -0.76 115.31 120.44 1pu1 h LEU 11 Ca 0.13 -0.21 -0.11 0.00 0.08 0.00 0.00 57.88 57.78 1pu1 h LEU 11 Cb 0.65 -0.26 -0.02 0.00 1.08 0.00 0.00 40.66 42.12 1pu1 h LEU 11 CO 0.05 0.95 -0.09 0.44 -1.08 0.00 0.00 178.44 178.70 1pu1 h ASP 12 N 0.98 1.00 -0.46 -0.43 3.32 -0.33 0.51 116.42 121.01 1pu1 h ASP 12 Ca 0.20 -0.35 -0.03 0.00 0.02 0.00 0.00 57.03 56.88 1pu1 h ASP 12 Cb 0.37 -0.27 -0.02 0.00 0.22 0.00 0.00 39.33 39.63 1pu1 h ASP 12 CO 0.00 1.11 0.17 -0.33 -1.72 0.00 0.00 179.24 178.48 1pu1 h GLU 13 N 0.87 0.70 -0.32 3.56 4.39 -0.84 0.12 114.58 123.05 1pu1 h GLU 13 Ca 0.14 -0.13 -0.04 0.00 0.34 0.00 0.00 59.36 59.67 1pu1 h GLU 13 Cb 0.66 -0.11 -0.01 0.00 -0.10 0.00 0.00 28.75 29.19 1pu1 h GLU 13 CO 0.05 0.64 0.06 0.82 -1.16 0.00 0.00 179.01 179.42 1pu1 h ILE 14 N 0.60 1.23 -0.65 3.13 2.04 -1.10 0.11 117.51 122.87 1pu1 h ILE 14 Ca 0.15 -0.79 -0.04 0.00 1.00 0.00 0.00 64.86 65.18 1pu1 h ILE 14 Cb 0.22 1.13 -0.03 0.00 -0.74 0.00 0.00 36.82 37.40 1pu1 h ILE 14 CO -0.01 0.26 0.23 0.28 0.00 0.00 0.00 178.15 178.91 1pu1 h SER 15 N 0.35 0.90 -0.35 1.72 0.02 -0.78 0.08 113.55 115.50 1pu1 h SER 15 Ca 0.10 -0.14 -0.07 0.00 -0.84 0.00 0.00 61.79 60.84 1pu1 h SER 15 Cb 0.33 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.62 1pu1 h SER 15 CO 0.00 0.83 -0.05 0.28 -1.14 0.00 0.00 176.83 176.75 1pu1 h SER 16 N 0.95 0.64 -0.82 3.07 0.02 -0.64 -0.98 113.55 115.80 1pu1 h SER 16 Ca 0.22 -0.34 0.01 0.00 -0.84 0.00 0.00 61.79 60.83 1pu1 h SER 16 Cb 0.23 -0.17 -0.04 0.00 0.14 0.00 0.00 62.40 62.55 1pu1 h SER 16 CO -0.01 0.83 0.54 0.15 -1.14 0.00 0.00 176.83 177.20 1pu1 h PHE 17 N 0.44 1.04 -0.01 3.45 3.57 -0.34 0.92 116.94 126.01 1pu1 h PHE 17 Ca 0.09 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.61 1pu1 h PHE 17 Cb 0.53 -0.35 -0.00 0.00 2.79 0.00 0.00 35.95 38.92 1pu1 h PHE 17 CO 0.04 0.66 0.00 -0.07 -2.23 0.00 0.00 178.31 176.72 1pu1 h LEU 18 N 1.11 0.01 -0.23 0.59 3.38 -0.91 -0.09 115.31 119.18 1pu1 h LEU 18 Ca 0.30 -0.20 0.05 0.00 0.09 0.00 0.00 57.88 58.12 1pu1 h LEU 18 Cb -0.12 -0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.58 1pu1 h LEU 18 CO -0.06 0.21 -0.06 -0.74 0.09 0.00 0.00 178.44 177.88 1pu1 h HIS 19 N -0.18 -0.12 -0.69 1.13 2.76 -0.96 -2.04 115.15 115.05 1pu1 h HIS 19 Ca 0.00 0.02 -0.04 0.00 -2.20 0.00 0.00 60.37 58.15 1pu1 h HIS 19 Cb 0.20 0.09 -0.03 0.00 1.55 0.00 0.00 27.41 29.22 1pu1 h HIS 19 CO -0.01 -0.10 0.27 -0.91 -1.30 0.00 0.00 177.93 175.88 1pu1 h ASN 20 N 0.00 0.94 -0.26 3.26 2.35 -0.74 0.62 115.58 121.76 1pu1 h ASN 20 Ca 0.11 -0.14 -0.00 0.00 -0.55 0.00 0.00 56.30 55.72 1pu1 h ASN 20 Cb 0.17 -0.24 -0.01 0.00 0.05 0.00 0.00 38.32 38.28 1pu1 h ASN 20 CO -0.24 0.84 0.15 0.74 -1.65 0.00 0.00 177.43 177.27 1pu1 h THR 21 N 1.00 1.10 -0.11 2.81 2.02 -0.70 0.16 112.91 119.18 1pu1 h THR 21 Ca 0.23 -0.25 -0.02 0.00 0.77 0.00 0.00 66.41 67.15 1pu1 h THR 21 Cb 0.20 0.80 -0.00 0.00 -1.74 0.00 0.00 68.15 67.41 1pu1 h THR 21 CO -0.02 0.10 0.01 0.40 0.37 0.00 0.00 175.52 176.38 1pu1 h ILE 22 N 0.32 1.23 -0.51 3.11 2.04 -0.93 -0.52 117.51 122.25 1pu1 h ILE 22 Ca 0.09 -0.74 -0.01 0.00 1.00 0.00 0.00 64.86 65.20 1pu1 h ILE 22 Cb 0.03 1.51 -0.02 0.00 -0.74 0.00 0.00 36.82 37.60 1pu1 h ILE 22 CO -0.02 0.21 0.29 0.28 0.00 0.00 0.00 178.15 178.92 1pu1 h SER 23 N -0.06 0.63 -0.36 1.72 0.02 -0.72 0.93 113.55 115.71 1pu1 h SER 23 Ca 0.03 -0.08 -0.13 0.00 -0.84 0.00 0.00 61.79 60.78 1pu1 h SER 23 Cb 0.32 -0.16 -0.01 0.00 0.14 0.00 0.00 62.40 62.69 1pu1 h SER 23 CO 0.00 0.52 -0.26 0.44 -1.14 0.00 0.00 176.83 176.39 1pu1 h ASP 24 N 0.69 0.90 -0.62 3.07 3.32 -0.73 -0.78 116.42 122.27 1pu1 h ASP 24 Ca 0.18 -0.35 0.00 0.00 0.02 0.00 0.00 57.03 56.88 1pu1 h ASP 24 Cb 0.02 -0.25 -0.03 0.00 0.22 0.00 0.00 39.33 39.29 1pu1 h ASP 24 CO -0.03 1.11 0.40 0.15 -1.72 0.00 0.00 179.24 179.14 1pu1 h PHE 25 N 0.74 0.78 0.25 4.55 3.04 -0.67 0.12 116.94 125.76 1pu1 h PHE 25 Ca 0.09 0.01 -0.01 0.00 3.98 0.00 0.00 57.97 62.04 1pu1 h PHE 25 Cb 0.81 -0.26 0.00 0.00 2.56 0.00 0.00 35.95 39.06 1pu1 h PHE 25 CO 0.05 0.51 -0.12 0.82 -2.02 0.00 0.00 178.31 177.54 1pu1 h ILE 26 N 0.83 0.75 0.00 1.41 2.04 -0.69 -1.08 117.51 120.77 1pu1 h ILE 26 Ca 0.22 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.08 1pu1 h ILE 26 Cb -0.08 0.75 -0.00 0.00 -0.74 0.00 0.00 36.82 36.75 1pu1 h ILE 26 CO -0.05 0.00 -0.04 -0.07 0.00 0.00 0.00 178.15 178.00 1pu1 h LEU 27 N -0.34 0.00 0.00 1.44 -0.00 -0.89 0.14 115.31 115.66 1pu1 h LEU 27 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.85 1pu1 h LEU 27 Cb 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.92 1pu1 h LEU 27 CO 0.05 0.04 -0.21 0.11 -0.00 0.00 0.00 178.44 178.43 1pu1 h LYS 28 N 0.00 0.00 0.00 1.13 1.79 -0.36 -3.38 116.57 115.75 1pu1 h LYS 28 Ca -0.00 0.00 -0.30 0.00 -2.18 0.00 0.00 60.65 58.17 1pu1 h LYS 28 Cb 0.09 0.00 -0.06 0.00 -1.58 0.00 0.00 32.23 30.68 1pu1 h LYS 28 CO 0.00 0.00 -2.12 0.54 -1.08 0.00 0.00 179.45 176.80 1pu1 n ARG 29 N -2.64 1.29 -3.85 3.15 5.12 -0.43 -5.02 116.66 114.28 1pu1 n ARG 29 Ca 0.04 0.00 -0.12 0.00 -1.93 0.00 0.00 57.85 55.84 1pu1 n ARG 29 Cb 0.49 -1.42 -0.12 0.00 -1.16 0.00 0.00 32.46 30.26 1pu1 n ARG 29 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 1pu1 s VAL 30 N -2.39 0.04 0.20 1.55 1.01 0.37 -5.02 120.40 116.14 1pu1 s VAL 30 Ca -0.09 -0.32 -0.30 0.00 0.00 0.00 0.00 61.98 61.27 1pu1 s VAL 30 Cb 0.05 -0.29 -0.08 0.00 0.00 0.00 0.00 36.38 36.06 1pu1 s VAL 30 CO 0.65 -0.17 1.13 -0.55 0.00 0.00 0.00 175.10 176.15 1pu1 s SER 31 N -0.56 7.21 0.60 3.32 0.15 -1.26 -4.07 113.70 119.09 1pu1 s SER 31 Ca -0.06 2.16 0.28 0.00 0.70 0.00 0.00 55.95 59.03 1pu1 s SER 31 Cb -0.04 -2.61 1.44 0.00 -1.71 0.00 0.00 66.02 63.10 1pu1 s SER 31 CO 0.01 -0.25 1.85 0.00 1.20 0.00 0.00 173.24 176.04 1pu1 h ALA 32 N 4.94 2.13 0.00 5.45 0.00 -1.90 -0.74 119.26 129.14 1pu1 h ALA 32 Ca -0.45 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.45 1pu1 h ALA 32 Cb 1.21 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1pu1 h ALA 32 CO 0.72 -0.75 0.00 1.17 0.00 0.00 0.00 179.25 180.39 1pu1 n LYS 33 N -3.56 0.05 0.00 0.00 4.81 -1.26 -2.18 118.16 116.02 1pu1 n LYS 33 Ca 0.08 0.41 0.00 0.00 -0.87 0.00 0.00 58.31 57.93 1pu1 n LYS 33 Cb 0.70 -1.63 0.00 0.00 0.02 0.00 0.00 35.03 34.12 1pu1 n LYS 33 CO 0.00 0.00 0.00 -0.85 1.17 0.00 0.00 177.40 177.72 1pu1 n GLU 34 N -1.74 2.15 -3.83 1.64 0.28 -0.30 -5.01 120.64 113.83 1pu1 n GLU 34 Ca 0.02 -1.22 -0.36 0.00 -0.16 0.00 0.00 57.16 55.44 1pu1 n GLU 34 Cb 0.11 -0.88 -0.10 0.00 1.43 0.00 0.00 31.44 32.00 1pu1 n GLU 34 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 177.13 177.39 1pu1 s ILE 35 N -0.73 4.94 -0.03 3.84 1.01 -0.93 -0.52 121.20 128.79 1pu1 s ILE 35 Ca 0.00 0.03 -0.24 0.00 0.00 0.00 0.00 60.65 60.44 1pu1 s ILE 35 Cb 0.00 -3.27 -0.18 0.00 0.01 0.00 0.00 42.46 39.02 1pu1 s ILE 35 CO 0.00 0.40 1.08 0.58 0.00 0.00 0.00 174.94 177.00 1pu1 h VAL 36 N 5.02 1.05 -2.73 2.92 2.07 -0.54 -3.46 116.25 120.58 1pu1 h VAL 36 Ca -0.38 -1.08 0.09 0.00 0.82 0.00 0.00 66.70 66.15 1pu1 h VAL 36 Cb 1.17 1.68 -0.03 0.00 -1.52 0.00 0.00 31.29 32.59 1pu1 h VAL 36 CO 0.67 0.24 0.42 -0.62 0.02 0.00 0.00 177.57 178.30 1pu1 s ASP 37 N -5.50 -0.04 0.01 0.57 -1.08 -0.99 -5.03 116.67 104.61 1pu1 s ASP 37 Ca -0.14 -0.83 0.01 0.00 -0.52 0.00 0.00 52.55 51.07 1pu1 s ASP 37 Cb 0.01 0.66 -0.01 0.00 -1.46 0.00 0.00 42.92 42.12 1pu1 s ASP 37 CO 0.57 -1.29 -0.04 0.27 0.52 0.00 0.00 175.17 175.20 1pu1 s ILE 38 N -2.48 0.28 -0.22 4.11 -4.36 -1.26 -0.66 121.20 116.60 1pu1 s ILE 38 Ca 0.17 -0.40 -0.03 0.00 -0.26 0.00 0.00 60.65 60.14 1pu1 s ILE 38 Cb -0.04 -0.29 0.00 0.00 1.25 0.00 0.00 42.46 43.39 1pu1 s ILE 38 CO 0.08 -0.08 -0.07 -1.81 0.24 0.00 0.00 174.94 173.30 1pu1 s ASP 39 N -0.51 4.15 -0.09 4.36 1.01 0.27 -5.01 116.67 120.84 1pu1 s ASP 39 Ca -0.03 -0.56 -0.00 0.00 0.71 0.00 0.00 52.55 52.67 1pu1 s ASP 39 Cb -0.04 -1.69 0.02 0.00 1.01 0.00 0.00 42.92 42.23 1pu1 s ASP 39 CO -0.00 -0.05 -0.06 -0.63 0.21 0.00 0.00 175.17 174.64 1pu1 s ILE 40 N 1.41 0.84 -0.19 0.77 1.01 -1.26 -0.23 121.20 123.56 1pu1 s ILE 40 Ca 0.04 -0.19 0.01 0.00 0.00 0.00 0.00 60.65 60.51 1pu1 s ILE 40 Cb -0.15 -0.88 0.02 0.00 0.01 0.00 0.00 42.46 41.46 1pu1 s ILE 40 CO -0.05 0.33 -0.19 -0.89 0.00 0.00 0.00 174.94 174.14 1pu1 s THR 41 N 1.62 2.11 -0.20 2.92 2.01 0.50 -5.01 115.64 119.59 1pu1 s THR 41 Ca 0.02 -0.98 -0.02 0.00 0.31 0.00 0.00 61.69 61.02 1pu1 s THR 41 Cb -0.13 -1.92 0.00 0.00 0.01 0.00 0.00 72.50 70.47 1pu1 s THR 41 CO -0.06 0.49 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.55 1pu1 s VAL 42 N 1.28 2.78 -0.04 3.82 1.01 -1.26 -0.80 120.40 127.20 1pu1 s VAL 42 Ca 0.04 -0.70 0.06 0.00 0.00 0.00 0.00 61.98 61.38 1pu1 s VAL 42 Cb -0.14 -2.23 -0.02 0.00 0.00 0.00 0.00 36.38 34.00 1pu1 s VAL 42 CO -0.12 0.48 -0.22 -0.76 0.00 0.00 0.00 175.10 174.48 1pu1 s LEU 43 N 1.33 2.30 -0.01 3.92 1.02 0.00 -5.00 118.68 122.24 1pu1 s LEU 43 Ca 0.04 -0.38 0.02 0.00 0.02 0.00 0.00 54.13 53.84 1pu1 s LEU 43 Cb -0.14 -1.42 -0.00 0.00 0.02 0.00 0.00 46.19 44.65 1pu1 s LEU 43 CO -0.07 0.32 -0.07 0.54 0.02 0.00 0.00 176.35 177.09 1pu1 s VAL 44 N -0.58 0.57 0.06 -1.59 0.11 -1.26 -0.20 120.40 117.51 1pu1 s VAL 44 Ca 0.09 -0.28 -0.08 0.00 -2.93 0.00 0.00 61.98 58.78 1pu1 s VAL 44 Cb -0.11 -0.50 -0.00 0.00 -1.53 0.00 0.00 36.38 34.23 1pu1 s VAL 44 CO 0.00 0.18 0.16 -0.70 -3.33 0.00 0.00 175.10 171.40 1pu1 s GLU 45 N 0.04 0.73 -0.29 1.54 -6.30 0.34 -5.00 118.70 109.76 1pu1 s GLU 45 Ca -0.00 -0.85 0.00 0.00 -2.50 0.00 0.00 54.97 51.63 1pu1 s GLU 45 Cb -0.05 0.30 0.14 0.00 0.00 0.00 0.00 34.13 34.52 1pu1 s GLU 45 CO -0.00 -0.21 0.33 -0.47 0.02 0.00 0.00 175.26 174.93 1pu1 s TYR 46 N -3.26 -0.60 -0.53 5.30 6.14 -1.26 -0.62 117.35 122.52 1pu1 s TYR 46 Ca 0.00 -0.07 0.04 0.00 0.64 0.00 0.00 57.07 57.68 1pu1 s TYR 46 Cb 0.02 -0.38 0.17 0.00 0.42 0.00 0.00 41.96 42.19 1pu1 s TYR 46 CO -0.08 -0.94 0.40 0.95 0.64 0.00 0.00 175.55 176.52 1pu1 s THR 47 N 2.37 1.46 0.00 4.34 -4.23 -1.26 -4.87 115.64 113.45 1pu1 s THR 47 Ca 0.10 -3.31 0.00 0.00 -1.18 0.00 0.00 61.69 57.30 1pu1 s THR 47 Cb -0.14 -1.98 0.00 0.00 1.34 0.00 0.00 72.50 71.72 1pu1 s THR 47 CO -0.31 -1.12 0.00 -0.67 -0.54 0.00 0.00 174.62 171.98 1pu1 n ASP 48 N 2.54 0.00 -4.70 3.99 2.03 -1.26 -4.84 116.55 114.31 1pu1 n ASP 48 Ca 0.24 0.00 -0.30 0.00 0.52 0.00 0.00 54.79 55.25 1pu1 n ASP 48 Cb 0.42 0.00 -0.08 0.00 -0.72 0.00 0.00 41.12 40.74 1pu1 n ASP 48 CO 0.00 0.00 0.00 -0.70 -1.92 0.00 0.00 177.20 174.58 1pu1 s GLU 49 N 0.00 2.63 -0.10 -0.67 2.12 -1.26 -5.12 118.70 116.30 1pu1 s GLU 49 Ca 0.00 -0.79 -0.25 0.00 0.36 0.00 0.00 54.97 54.29 1pu1 s GLU 49 Cb 0.00 -2.59 -0.03 0.00 0.26 0.00 0.00 34.13 31.77 1pu1 s GLU 49 CO 0.00 0.55 0.77 -1.17 -0.54 0.00 0.00 175.26 174.87 1pu1 s LEU 50 N -2.27 4.27 0.05 2.70 0.20 -1.26 -4.22 118.68 118.14 1pu1 s LEU 50 Ca 0.26 1.22 0.05 0.00 0.69 0.00 0.00 54.13 56.35 1pu1 s LEU 50 Cb -0.12 -3.18 -0.02 0.00 -0.43 0.00 0.00 46.19 42.44 1pu1 s LEU 50 CO 0.18 -0.23 -0.14 -0.75 -0.29 0.00 0.00 176.35 175.11 1pu1 s LYS 51 N 1.33 0.93 0.02 1.98 2.47 0.21 -4.99 119.74 121.69 1pu1 s LYS 51 Ca 0.39 -0.80 0.02 0.00 -1.56 0.00 0.00 55.97 54.01 1pu1 s LYS 51 Cb -0.18 -0.95 -0.01 0.00 -1.46 0.00 0.00 37.83 35.23 1pu1 s LYS 51 CO 0.17 0.23 -0.06 0.54 0.16 0.00 0.00 175.35 176.39 1pu1 s VAL 52 N -0.93 0.46 -0.03 4.02 0.11 -1.26 -0.50 120.40 122.28 1pu1 s VAL 52 Ca 0.01 -0.69 0.03 0.00 -2.93 0.00 0.00 61.98 58.40 1pu1 s VAL 52 Cb -0.08 -0.48 -0.00 0.00 -1.53 0.00 0.00 36.38 34.29 1pu1 s VAL 52 CO 0.01 -0.17 -0.12 -0.62 -3.33 0.00 0.00 175.10 170.88 1pu1 s ASP 53 N -0.93 1.48 -0.20 3.54 2.15 0.72 -4.99 116.67 118.44 1pu1 s ASP 53 Ca -0.05 -0.23 -0.02 0.00 0.43 0.00 0.00 52.55 52.68 1pu1 s ASP 53 Cb -0.06 -0.37 0.06 0.00 -0.30 0.00 0.00 42.92 42.25 1pu1 s ASP 53 CO 0.00 0.10 0.01 -0.63 -0.17 0.00 0.00 175.17 174.48 1pu1 s ILE 54 N 0.09 0.78 -0.17 4.11 1.01 -1.26 -0.81 121.20 124.94 1pu1 s ILE 54 Ca -0.02 -0.72 0.00 0.00 0.00 0.00 0.00 60.65 59.91 1pu1 s ILE 54 Cb -0.09 -1.23 0.01 0.00 0.01 0.00 0.00 42.46 41.17 1pu1 s ILE 54 CO 0.01 -0.17 -0.17 -0.55 0.00 0.00 0.00 174.94 174.05 1pu1 s SER 55 N 1.74 3.42 -0.02 3.58 0.15 0.02 -5.03 113.70 117.57 1pu1 s SER 55 Ca -0.02 -0.56 0.03 0.00 0.70 0.00 0.00 55.95 56.10 1pu1 s SER 55 Cb -0.17 -1.53 -0.00 0.00 -1.71 0.00 0.00 66.02 62.60 1pu1 s SER 55 CO -0.07 0.03 -0.11 0.00 1.20 0.00 0.00 173.24 174.29 1pu1 s ALA 56 N 1.13 0.95 0.00 5.45 0.00 -1.26 -0.37 121.76 127.66 1pu1 s ALA 56 Ca 0.01 -0.45 -0.01 0.00 0.00 0.00 0.00 51.96 51.51 1pu1 s ALA 56 Cb -0.14 -0.28 -0.01 0.00 0.00 0.00 0.00 23.12 22.69 1pu1 s ALA 56 CO -0.07 0.20 0.01 -2.00 0.00 0.00 0.00 175.76 173.90 1pu1 s GLU 57 N -0.10 0.14 -0.08 0.00 2.56 0.68 -4.98 118.70 116.93 1pu1 s GLU 57 Ca 0.01 -0.21 0.02 0.00 0.00 0.00 0.00 54.97 54.79 1pu1 s GLU 57 Cb -0.06 0.05 0.02 0.00 2.00 0.00 0.00 34.13 36.14 1pu1 s GLU 57 CO 0.00 -0.02 -0.12 -1.17 -0.56 0.00 0.00 175.26 173.39 1pu1 s LEU 58 N -0.55 1.59 -0.43 2.70 0.20 -1.26 -0.57 118.68 120.36 1pu1 s LEU 58 Ca -0.06 -0.33 -0.08 0.00 0.69 0.00 0.00 54.13 54.35 1pu1 s LEU 58 Cb -0.04 -0.88 0.09 0.00 -0.43 0.00 0.00 46.19 44.93 1pu1 s LEU 58 CO -0.00 0.01 0.27 -0.31 -0.29 0.00 0.00 176.35 176.03 1pu1 s TYR 59 N 0.90 3.39 0.34 5.38 2.02 0.16 -5.01 117.35 124.52 1pu1 s TYR 59 Ca -0.10 -1.75 -0.12 0.00 -0.37 0.00 0.00 57.07 54.73 1pu1 s TYR 59 Cb -0.15 -3.13 -0.08 0.00 -0.40 0.00 0.00 41.96 38.20 1pu1 s TYR 59 CO 0.01 -0.91 0.71 -0.51 -1.57 0.00 0.00 175.55 173.28 1pu1 s LEU 60 N 1.37 3.99 0.56 -1.29 1.43 -1.26 0.16 118.68 123.65 1pu1 s LEU 60 Ca 0.04 1.15 -0.21 0.00 -1.03 0.00 0.00 54.13 54.08 1pu1 s LEU 60 Cb -0.24 -3.98 -0.04 0.00 0.03 0.00 0.00 46.19 41.96 1pu1 s LEU 60 CO 0.00 -0.26 1.35 -0.62 0.23 0.00 0.00 176.35 177.06 1pu1 s ASP 61 N -2.65 5.15 0.00 2.29 2.15 0.32 -4.62 116.67 119.31 1pu1 s ASP 61 Ca 0.52 2.75 0.07 0.00 0.43 0.00 0.00 52.55 56.32 1pu1 s ASP 61 Cb -0.10 -2.63 0.34 0.00 -0.30 0.00 0.00 42.92 40.22 1pu1 s ASP 61 CO 0.23 -1.65 1.18 -0.62 -0.17 0.00 0.00 175.17 174.14 1pu1 n GLU 62 N -1.18 0.05 -0.03 4.34 1.02 -1.26 -1.77 120.64 121.81 1pu1 n GLU 62 Ca 0.11 0.30 0.02 0.00 -0.02 0.00 0.00 57.16 57.57 1pu1 n GLU 62 Cb 0.45 -1.50 0.02 0.00 -0.02 0.00 0.00 31.44 30.40 1pu1 n GLU 62 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 1pu1 n LEU 63 N -1.41 1.73 -4.45 -4.62 0.00 -1.26 -5.07 117.00 101.92 1pu1 n LEU 63 Ca 0.03 -1.89 -0.28 0.00 0.00 0.00 0.00 56.01 53.86 1pu1 n LEU 63 Cb 0.07 -0.07 0.27 0.00 0.00 0.00 0.00 43.42 43.69 1pu1 n LEU 63 CO 0.06 0.46 0.47 -1.54 0.00 0.00 0.00 177.39 176.84 1pu1 n SER 64 N -0.58 -1.91 -3.36 1.96 3.41 -0.73 -5.08 113.62 107.33 1pu1 n SER 64 Ca 0.03 -0.21 -0.15 0.00 -0.26 0.00 0.00 58.87 58.27 1pu1 n SER 64 Cb 0.36 -1.24 -0.08 0.00 -0.26 0.00 0.00 64.21 63.00 1pu1 n SER 64 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 1pu1 s ASP 65 N -2.37 1.14 0.21 4.04 -1.08 -1.26 -5.04 116.67 112.31 1pu1 s ASP 65 Ca 0.69 -1.13 -0.03 0.00 -0.52 0.00 0.00 52.55 51.55 1pu1 s ASP 65 Cb -0.26 0.66 -0.03 0.00 -1.46 0.00 0.00 42.92 41.83 1pu1 s ASP 65 CO 0.66 -0.31 0.21 0.00 0.52 0.00 0.00 175.17 176.25 1pu1 s ALA 66 N 1.89 0.88 0.18 3.66 0.00 -1.26 -5.10 121.76 122.01 1pu1 s ALA 66 Ca 0.13 -1.53 -0.21 0.00 0.00 0.00 0.00 51.96 50.35 1pu1 s ALA 66 Cb -0.14 1.32 -0.08 0.00 0.00 0.00 0.00 23.12 24.22 1pu1 s ALA 66 CO -0.17 -0.65 0.72 -0.51 0.00 0.00 0.00 175.76 175.15 1pu1 s ASP 67 N -3.13 7.17 -0.85 0.00 1.01 -1.26 -4.96 116.67 114.65 1pu1 s ASP 67 Ca 0.35 1.47 -0.07 0.00 0.71 0.00 0.00 52.55 55.02 1pu1 s ASP 67 Cb 0.05 -2.44 -0.11 0.00 1.01 0.00 0.00 42.92 41.44 1pu1 s ASP 67 CO 0.12 0.13 2.57 -0.81 0.21 0.00 0.00 175.17 177.39 1pu1 n PRO 68 N 1.17 2.37 0.00 8.23 -0.04 -1.26 -2.17 135.00 143.30 1pu1 n PRO 68 Ca -0.05 -1.46 0.00 0.00 -0.04 0.00 0.00 63.50 61.96 1pu1 n PRO 68 Cb 0.50 -2.38 0.00 0.00 -0.04 0.00 0.00 33.50 31.58 1pu1 n PRO 68 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1pu1 n GLY 69 N 3.37 0.00 0.34 0.55 0.00 -1.26 -5.05 105.19 103.14 1pu1 n GLY 69 Ca 0.51 0.00 0.18 0.00 0.00 0.00 0.00 46.02 46.71 1pu1 n GLY 69 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1pu1 h ILE 70 N 0.00 0.01 0.02 -0.61 2.10 -1.84 -1.73 117.51 115.46 1pu1 h ILE 70 Ca 0.00 0.00 -0.00 0.00 1.08 0.00 0.00 64.86 65.94 1pu1 h ILE 70 Cb 0.00 0.78 0.00 0.00 -1.09 0.00 0.00 36.82 36.51 1pu1 h ILE 70 CO 0.00 0.00 -0.01 0.58 -1.08 0.00 0.00 178.15 177.64 1pu1 h VAL 71 N 0.00 1.14 -0.89 2.19 2.07 -1.97 -3.24 116.25 115.56 1pu1 h VAL 71 Ca 0.00 -1.76 0.17 0.00 0.82 0.00 0.00 66.70 65.94 1pu1 h VAL 71 Cb 0.44 2.12 -0.07 0.00 -1.52 0.00 0.00 31.29 32.26 1pu1 h VAL 71 CO -0.00 0.37 0.58 -0.78 0.02 0.00 0.00 177.57 177.76 1pu1 h ASP 72 N -0.96 0.53 -0.27 0.57 3.58 -1.70 0.18 116.42 118.35 1pu1 h ASP 72 Ca -0.00 0.04 -0.04 0.00 0.42 0.00 0.00 57.03 57.45 1pu1 h ASP 72 Cb 0.63 -0.06 -0.02 0.00 1.72 0.00 0.00 39.33 41.61 1pu1 h ASP 72 CO 0.01 0.24 0.04 -0.33 -2.88 0.00 0.00 179.24 176.31 1pu1 h GLU 73 N 0.54 0.55 -0.30 0.28 5.08 -1.59 0.29 114.58 119.44 1pu1 h GLU 73 Ca 0.46 -0.11 -0.15 0.00 -1.00 0.00 0.00 59.36 58.55 1pu1 h GLU 73 Cb 0.94 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 30.10 1pu1 h GLU 73 CO -0.20 0.55 -0.42 0.00 -1.00 0.00 0.00 179.01 177.95 1pu1 h ALA 74 N 1.51 0.45 -0.27 3.43 0.00 -0.67 0.39 119.26 124.09 1pu1 h ALA 74 Ca 0.12 -0.46 -0.07 0.00 0.00 0.00 0.00 54.91 54.50 1pu1 h ALA 74 Cb 0.29 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1pu1 h ALA 74 CO 0.01 0.57 -0.10 0.28 0.00 0.00 0.00 179.25 180.00 1pu1 h VAL 75 N 0.57 1.29 -0.81 0.00 2.07 -1.12 -0.54 116.25 117.71 1pu1 h VAL 75 Ca 0.03 -1.17 0.02 0.00 0.82 0.00 0.00 66.70 66.41 1pu1 h VAL 75 Cb 1.01 1.48 -0.05 0.00 -1.52 0.00 0.00 31.29 32.22 1pu1 h VAL 75 CO 0.10 0.37 0.53 -0.78 0.02 0.00 0.00 177.57 177.80 1pu1 h ASP 76 N 0.30 0.89 -0.68 0.57 1.82 -0.96 0.83 116.42 119.18 1pu1 h ASP 76 Ca 0.06 -0.01 -0.04 0.00 -0.39 0.00 0.00 57.03 56.66 1pu1 h ASP 76 Cb 0.60 -0.21 -0.03 0.00 0.68 0.00 0.00 39.33 40.37 1pu1 h ASP 76 CO 0.03 0.62 0.29 0.00 -1.61 0.00 0.00 179.24 178.57 1pu1 h ALA 77 N 1.33 0.89 -0.64 -0.78 0.00 -0.76 0.12 119.26 119.40 1pu1 h ALA 77 Ca 0.32 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 1pu1 h ALA 77 Cb -0.04 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.45 1pu1 h ALA 77 CO -0.10 0.49 0.33 0.00 0.00 0.00 0.00 179.25 179.97 1pu1 h ALA 78 N 1.13 0.83 -0.52 0.00 0.00 -0.44 0.13 119.26 120.39 1pu1 h ALA 78 Ca 0.23 -0.13 -0.04 0.00 0.00 0.00 0.00 54.91 54.98 1pu1 h ALA 78 Cb 0.19 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 1pu1 h ALA 78 CO -0.02 0.38 0.19 1.88 0.00 0.00 0.00 179.25 181.67 1pu1 h TYR 79 N 0.89 0.81 -0.45 0.00 0.05 -0.51 0.48 116.97 118.24 1pu1 h TYR 79 Ca 0.22 -0.07 -0.13 0.00 0.05 0.00 0.00 58.73 58.80 1pu1 h TYR 79 Cb 0.09 -0.24 -0.01 0.00 1.01 0.00 0.00 36.73 37.58 1pu1 h TYR 79 CO -0.00 0.68 -0.23 0.00 -1.05 0.00 0.00 178.16 177.57 1pu1 h ARG 80 N 0.71 0.94 0.00 4.88 3.08 -0.87 -1.62 114.38 121.50 1pu1 h ARG 80 Ca 0.17 -0.40 -0.06 0.00 0.07 0.00 0.00 59.98 59.76 1pu1 h ARG 80 Cb 0.23 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.24 1pu1 h ARG 80 CO -0.01 1.06 -0.28 1.03 -1.07 0.00 0.00 179.97 180.70 1pu1 h SER 81 N 0.81 0.00 -0.26 7.04 0.87 -0.59 -0.26 113.55 121.16 1pu1 h SER 81 Ca 0.10 0.00 -0.10 0.00 -1.23 0.00 0.00 61.79 60.56 1pu1 h SER 81 Cb 0.79 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.75 1pu1 h SER 81 CO 0.07 0.28 -0.23 0.25 -0.53 0.00 0.00 176.83 176.66 1pu1 h LEU 82 N 0.00 0.65 -0.84 2.23 5.85 -0.47 0.75 115.31 123.49 1pu1 h LEU 82 Ca -0.00 -0.46 0.00 0.00 0.84 0.00 0.00 57.88 58.26 1pu1 h LEU 82 Cb 0.51 -0.18 -0.04 0.00 0.37 0.00 0.00 40.66 41.31 1pu1 h LEU 82 CO 0.04 0.98 0.54 -0.33 -0.34 0.00 0.00 178.44 179.33 1pu1 h GLU 83 N 0.33 1.12 -0.00 1.25 5.08 -1.01 -0.69 114.58 120.65 1pu1 h GLU 83 Ca 0.04 -0.08 -0.13 0.00 -1.00 0.00 0.00 59.36 58.20 1pu1 h GLU 83 Cb 0.79 -0.25 -0.02 0.00 0.50 0.00 0.00 28.75 29.78 1pu1 h GLU 83 CO 0.06 0.76 -0.59 1.03 -1.00 0.00 0.00 179.01 179.26 1pu1 h SER 84 N 1.14 0.02 -0.35 1.42 0.87 -1.01 -0.04 113.55 115.60 1pu1 h SER 84 Ca 0.31 -0.01 -0.11 0.00 -1.23 0.00 0.00 61.79 60.74 1pu1 h SER 84 Cb -0.10 -0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 61.85 1pu1 h SER 84 CO -0.06 0.61 -0.22 0.15 -0.53 0.00 0.00 176.83 176.77 1pu1 h PHE 85 N 0.01 0.89 -0.03 2.24 3.04 -0.48 -1.59 116.94 121.03 1pu1 h PHE 85 Ca -0.01 -0.24 -0.20 0.00 3.98 0.00 0.00 57.97 61.51 1pu1 h PHE 85 Cb 1.05 -0.20 -0.01 0.00 2.56 0.00 0.00 35.95 39.36 1pu1 h PHE 85 CO 0.00 0.98 -0.83 -0.07 -2.02 0.00 0.00 178.31 176.38 1pu1 h LEU 86 N 0.55 0.40 -1.54 0.59 3.38 -0.99 -2.19 115.31 115.51 1pu1 h LEU 86 Ca 0.07 -0.30 0.04 0.00 0.09 0.00 0.00 57.88 57.78 1pu1 h LEU 86 Cb 0.78 -0.12 -0.03 0.00 0.09 0.00 0.00 40.66 41.37 1pu1 h LEU 86 CO 0.06 1.07 0.36 -0.78 0.09 0.00 0.00 178.44 179.24 1pu1 h ASP 87 N 0.20 0.51 0.55 -0.43 3.58 -1.05 -1.07 116.42 118.72 1pu1 h ASP 87 Ca -0.05 -0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.40 1pu1 h ASP 87 Cb 1.43 -0.12 0.00 0.00 1.72 0.00 0.00 39.33 42.37 1pu1 h ASP 87 CO 0.14 0.35 0.00 0.61 -2.88 0.00 0.00 179.24 177.46 1pu1 n GLY 88 N -1.48 -1.07 0.00 -0.78 0.00 -0.60 -1.95 105.19 99.32 1pu1 n GLY 88 Ca 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.07 1pu1 n GLY 88 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1pu1 n PHE 89 N -1.70 0.00 0.00 1.61 3.72 -0.79 -4.88 117.46 115.42 1pu1 n PHE 89 Ca 0.03 -0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.43 1pu1 n PHE 89 Cb 0.18 -0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.72 1pu1 n PHE 89 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1pu1 n ARG 90 N -0.00 0.00 -0.39 -1.08 1.74 -0.47 -0.17 116.66 116.29 1pu1 n ARG 90 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1pu1 n ARG 90 Cb 0.15 -0.41 0.00 0.00 -1.02 0.00 0.00 32.46 31.18 1pu1 n ARG 90 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20