#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 1.17 -4.43 6.12 7.64 -1.24 -5.06 113.62 117.82 1pu1 n SER 2 Ca 0.00 -2.20 -0.26 0.00 1.01 0.00 0.00 58.87 57.42 1pu1 n SER 2 Cb 0.00 -0.21 -0.11 0.00 -1.01 0.00 0.00 64.21 62.88 1pu1 n SER 2 CO 0.00 0.00 0.00 -0.76 -3.01 0.00 0.00 175.04 171.27 1pu1 s LEU 3 N -1.16 2.47 1.13 -3.43 1.43 -1.26 -4.92 118.68 112.93 1pu1 s LEU 3 Ca 0.11 -0.90 -0.17 0.00 -1.03 0.00 0.00 54.13 52.13 1pu1 s LEU 3 Cb 0.09 -1.13 0.25 0.00 0.03 0.00 0.00 46.19 45.44 1pu1 s LEU 3 CO 0.01 0.09 1.13 -0.60 0.23 0.00 0.00 176.35 177.21 1pu1 s ARG 4 N -2.87 -0.62 -0.35 1.70 3.52 -1.26 -4.94 118.95 114.13 1pu1 s ARG 4 Ca 0.23 0.01 -0.31 0.00 -0.13 0.00 0.00 55.73 55.52 1pu1 s ARG 4 Cb -0.07 -1.66 -0.09 0.00 -1.56 0.00 0.00 34.95 31.57 1pu1 s ARG 4 CO 0.11 -3.33 2.26 0.36 -0.81 0.00 0.00 175.30 173.89 1pu1 n LYS 5 N -4.50 1.32 -2.32 5.12 -0.00 -1.26 -4.89 118.16 111.63 1pu1 n LYS 5 Ca 0.12 0.32 -0.42 0.00 -0.00 0.00 0.00 58.31 58.33 1pu1 n LYS 5 Cb 0.59 -2.81 -0.03 0.00 -0.00 0.00 0.00 35.03 32.78 1pu1 n LYS 5 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1pu1 s LEU 6 N 8.40 3.42 0.00 -5.58 1.43 -1.26 -4.78 118.68 120.32 1pu1 s LEU 6 Ca 1.06 0.44 0.00 0.00 -1.03 0.00 0.00 54.13 54.60 1pu1 s LEU 6 Cb -0.61 -3.10 0.00 0.00 0.03 0.00 0.00 46.19 42.51 1pu1 s LEU 6 CO 0.41 -1.74 0.00 1.07 0.23 0.00 0.00 176.35 176.33 1pu1 n THR 7 N 6.96 0.00 -0.33 5.49 5.66 -1.26 -4.96 114.28 125.84 1pu1 n THR 7 Ca 0.14 0.00 0.14 0.00 -3.05 0.00 0.00 64.05 61.28 1pu1 n THR 7 Cb 0.49 0.00 0.28 0.00 -1.55 0.00 0.00 70.33 69.55 1pu1 n THR 7 CO 0.00 0.00 0.00 -0.08 -3.05 0.00 0.00 175.07 171.94 1pu1 h GLU 8 N 0.00 0.02 -0.01 1.09 4.81 -1.98 0.12 114.58 118.63 1pu1 h GLU 8 Ca 0.00 -0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1pu1 h GLU 8 Cb 0.00 -0.01 -0.00 0.00 0.63 0.00 0.00 28.75 29.37 1pu1 h GLU 8 CO 0.00 0.02 -0.00 0.78 -0.73 0.00 0.00 179.01 179.07 1pu1 h GLY 9 N 0.02 0.03 1.51 1.92 0.00 -1.97 0.91 103.07 105.49 1pu1 h GLY 9 Ca 0.58 -0.02 -0.10 0.00 0.00 0.00 0.00 47.33 47.79 1pu1 h GLY 9 CO -0.89 0.02 -0.25 -0.55 0.00 0.00 0.00 176.54 174.87 1pu1 h ASP 10 N -0.33 0.57 -0.36 0.19 5.19 -1.58 -0.06 116.42 120.04 1pu1 h ASP 10 Ca 0.00 -0.20 -0.16 0.00 -0.62 0.00 0.00 57.03 56.06 1pu1 h ASP 10 Cb 0.37 -0.16 -0.00 0.00 0.18 0.00 0.00 39.33 39.72 1pu1 h ASP 10 CO 0.00 0.81 -0.39 -0.07 -3.12 0.00 0.00 179.24 176.47 1pu1 h LEU 11 N 0.49 0.97 -0.84 1.55 4.07 -0.83 -2.68 115.31 118.04 1pu1 h LEU 11 Ca 0.07 -0.48 -0.04 0.00 0.08 0.00 0.00 57.88 57.51 1pu1 h LEU 11 Cb 0.70 -0.27 -0.03 0.00 1.08 0.00 0.00 40.66 42.13 1pu1 h LEU 11 CO 0.05 1.25 0.32 -0.78 -1.08 0.00 0.00 178.44 178.20 1pu1 h ASP 12 N 0.71 1.08 -0.63 -0.43 3.58 -0.42 0.11 116.42 120.41 1pu1 h ASP 12 Ca 0.05 -0.16 0.03 0.00 0.42 0.00 0.00 57.03 57.37 1pu1 h ASP 12 Cb 0.99 -0.28 -0.04 0.00 1.72 0.00 0.00 39.33 41.72 1pu1 h ASP 12 CO 0.10 0.95 0.39 -0.33 -2.88 0.00 0.00 179.24 177.46 1pu1 h GLU 13 N 1.14 0.73 -0.24 0.28 4.39 -1.03 0.30 114.58 120.16 1pu1 h GLU 13 Ca 0.26 -0.04 -0.03 0.00 0.34 0.00 0.00 59.36 59.88 1pu1 h GLU 13 Cb 0.21 -0.17 -0.01 0.00 -0.10 0.00 0.00 28.75 28.69 1pu1 h GLU 13 CO -0.02 0.48 0.01 0.82 -1.16 0.00 0.00 179.01 179.15 1pu1 h ILE 14 N 0.75 1.25 -0.74 3.13 2.04 -1.16 0.46 117.51 123.23 1pu1 h ILE 14 Ca 0.25 -0.85 0.03 0.00 1.00 0.00 0.00 64.86 65.29 1pu1 h ILE 14 Cb 0.03 1.34 -0.04 0.00 -0.74 0.00 0.00 36.82 37.40 1pu1 h ILE 14 CO -0.11 0.27 0.47 -1.28 0.00 0.00 0.00 178.15 177.50 1pu1 h SER 15 N 0.20 0.79 -0.44 1.72 0.87 -0.50 -0.27 113.55 115.92 1pu1 h SER 15 Ca 0.07 -0.01 -0.04 0.00 -1.23 0.00 0.00 61.79 60.58 1pu1 h SER 15 Cb 0.38 -0.18 -0.02 0.00 -0.44 0.00 0.00 62.40 62.14 1pu1 h SER 15 CO 0.01 0.55 0.11 -1.28 -0.53 0.00 0.00 176.83 175.69 1pu1 h SER 16 N 0.93 0.67 -0.76 6.23 0.87 -0.35 0.53 113.55 121.67 1pu1 h SER 16 Ca 0.29 -0.23 0.02 0.00 -1.23 0.00 0.00 61.79 60.64 1pu1 h SER 16 Cb -0.01 -0.18 -0.04 0.00 -0.44 0.00 0.00 62.40 61.74 1pu1 h SER 16 CO -0.10 0.72 0.49 0.15 -0.53 0.00 0.00 176.83 177.56 1pu1 h PHE 17 N 0.58 0.93 0.04 2.24 3.57 -0.46 0.25 116.94 124.08 1pu1 h PHE 17 Ca 0.14 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.66 1pu1 h PHE 17 Cb 0.31 -0.31 0.00 0.00 2.79 0.00 0.00 35.95 38.74 1pu1 h PHE 17 CO 0.02 0.56 -0.02 -0.07 -2.23 0.00 0.00 178.31 176.57 1pu1 h LEU 18 N 0.98 -0.04 -0.13 0.59 3.38 -0.86 -0.82 115.31 118.41 1pu1 h LEU 18 Ca 0.29 -0.27 0.02 0.00 0.09 0.00 0.00 57.88 58.01 1pu1 h LEU 18 Cb -0.06 0.01 -0.02 0.00 0.09 0.00 0.00 40.66 40.68 1pu1 h LEU 18 CO -0.08 0.25 -0.02 -0.74 0.09 0.00 0.00 178.44 177.93 1pu1 h HIS 19 N -0.34 -0.05 -0.67 1.13 2.76 -0.74 -1.24 115.15 116.00 1pu1 h HIS 19 Ca -0.01 0.01 -0.02 0.00 -2.20 0.00 0.00 60.37 58.15 1pu1 h HIS 19 Cb 0.31 0.04 -0.03 0.00 1.55 0.00 0.00 27.41 29.28 1pu1 h HIS 19 CO 0.02 -0.04 0.33 -0.91 -1.30 0.00 0.00 177.93 176.03 1pu1 h ASN 20 N 0.01 0.84 -0.34 3.26 2.35 -0.97 0.41 115.58 121.14 1pu1 h ASN 20 Ca 0.06 -0.08 -0.00 0.00 -0.55 0.00 0.00 56.30 55.72 1pu1 h ASN 20 Cb 0.09 -0.22 -0.02 0.00 0.05 0.00 0.00 38.32 38.22 1pu1 h ASN 20 CO -0.12 0.71 0.20 0.74 -1.65 0.00 0.00 177.43 177.31 1pu1 h THR 21 N 0.94 1.12 -0.00 2.81 2.02 -0.62 0.16 112.91 119.34 1pu1 h THR 21 Ca 0.23 -0.29 -0.00 0.00 0.77 0.00 0.00 66.41 67.12 1pu1 h THR 21 Cb 0.08 0.71 -0.00 0.00 -1.74 0.00 0.00 68.15 67.20 1pu1 h THR 21 CO -0.03 0.12 0.00 0.40 0.37 0.00 0.00 175.52 176.38 1pu1 h ILE 22 N 0.43 1.15 -0.81 3.11 2.04 -0.87 -1.42 117.51 121.15 1pu1 h ILE 22 Ca 0.12 -0.44 -0.02 0.00 1.00 0.00 0.00 64.86 65.52 1pu1 h ILE 22 Cb 0.02 1.44 -0.04 0.00 -0.74 0.00 0.00 36.82 37.50 1pu1 h ILE 22 CO -0.02 0.11 0.43 0.28 0.00 0.00 0.00 178.15 178.95 1pu1 h SER 23 N -0.18 1.03 -0.50 1.72 0.02 -0.70 0.12 113.55 115.06 1pu1 h SER 23 Ca 0.00 -0.11 -0.09 0.00 -0.84 0.00 0.00 61.79 60.75 1pu1 h SER 23 Cb 0.19 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 62.44 1pu1 h SER 23 CO -0.00 0.84 -0.03 0.44 -1.14 0.00 0.00 176.83 176.94 1pu1 h ASP 24 N 1.13 0.92 -0.45 3.07 3.32 -0.71 -0.34 116.42 123.36 1pu1 h ASP 24 Ca 0.28 -0.26 -0.09 0.00 0.02 0.00 0.00 57.03 56.98 1pu1 h ASP 24 Cb 0.06 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.34 1pu1 h ASP 24 CO -0.04 1.00 -0.05 0.15 -1.72 0.00 0.00 179.24 178.57 1pu1 h PHE 25 N 0.86 0.98 0.29 4.55 3.04 -0.49 0.19 116.94 126.36 1pu1 h PHE 25 Ca 0.15 -0.17 -0.01 0.00 3.98 0.00 0.00 57.97 61.92 1pu1 h PHE 25 Cb 0.56 -0.26 0.00 0.00 2.56 0.00 0.00 35.95 38.81 1pu1 h PHE 25 CO 0.03 0.91 -0.14 0.82 -2.02 0.00 0.00 178.31 177.92 1pu1 h ILE 26 N 0.82 0.73 -0.23 1.41 2.04 -0.67 -2.64 117.51 118.97 1pu1 h ILE 26 Ca 0.14 -0.14 -0.04 0.00 1.00 0.00 0.00 64.86 65.82 1pu1 h ILE 26 Cb 0.56 0.81 -0.01 0.00 -0.74 0.00 0.00 36.82 37.44 1pu1 h ILE 26 CO 0.03 0.03 -0.03 -0.07 0.00 0.00 0.00 178.15 178.11 1pu1 h LEU 27 N -0.47 0.32 0.00 1.44 -0.00 -0.82 0.25 115.31 116.03 1pu1 h LEU 27 Ca -0.04 -0.05 0.00 0.00 -0.00 0.00 0.00 57.88 57.79 1pu1 h LEU 27 Cb 0.35 -0.08 0.00 0.00 -0.00 0.00 0.00 40.66 40.93 1pu1 h LEU 27 CO 0.07 0.40 0.00 2.29 -0.00 0.00 0.00 178.44 181.20 1pu1 n LYS 28 N -4.32 0.07 -0.06 1.13 -0.00 0.65 -3.82 118.16 111.81 1pu1 n LYS 28 Ca 0.00 0.10 -0.07 0.00 -0.00 0.00 0.00 58.31 58.34 1pu1 n LYS 28 Cb 0.22 -1.50 -0.07 0.00 -0.00 0.00 0.00 35.03 33.68 1pu1 n LYS 28 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 1pu1 n ARG 29 N -1.45 1.40 -3.80 -1.58 1.74 -0.49 -5.06 116.66 107.42 1pu1 n ARG 29 Ca 0.07 0.03 -0.13 0.00 -0.77 0.00 0.00 57.85 57.05 1pu1 n ARG 29 Cb 0.25 -1.25 -0.15 0.00 -1.02 0.00 0.00 32.46 30.29 1pu1 n ARG 29 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1pu1 s VAL 30 N -2.24 -0.03 0.23 1.55 1.01 0.76 -5.08 120.40 116.59 1pu1 s VAL 30 Ca -0.11 0.12 -0.30 0.00 0.00 0.00 0.00 61.98 61.70 1pu1 s VAL 30 Cb 0.04 -0.12 -0.09 0.00 0.00 0.00 0.00 36.38 36.21 1pu1 s VAL 30 CO 0.35 0.05 1.21 -0.55 0.00 0.00 0.00 175.10 176.16 1pu1 s SER 31 N 0.67 7.05 0.61 3.32 0.15 -1.26 -3.93 113.70 120.31 1pu1 s SER 31 Ca -0.05 2.33 0.28 0.00 0.70 0.00 0.00 55.95 59.21 1pu1 s SER 31 Cb -0.07 -2.62 1.40 0.00 -1.71 0.00 0.00 66.02 63.02 1pu1 s SER 31 CO -0.02 -0.37 1.81 0.00 1.20 0.00 0.00 173.24 175.86 1pu1 h ALA 32 N 4.72 2.12 0.00 5.45 0.00 -1.90 0.98 119.26 130.62 1pu1 h ALA 32 Ca -0.46 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.42 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 -0.78 -0.10 1.57 0.00 0.00 0.00 179.25 180.67 1pu1 h LYS 33 N 0.00 0.00 0.00 0.00 5.09 -2.01 -2.53 116.57 117.12 1pu1 h LYS 33 Ca 0.20 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.94 1pu1 h LYS 33 Cb 1.31 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.64 1pu1 h LYS 33 CO -0.00 0.10 -0.55 0.39 -2.09 0.00 0.00 179.45 177.30 1pu1 n GLU 34 N -3.59 0.27 -4.32 0.07 1.02 0.33 -4.91 120.64 109.52 1pu1 n GLU 34 Ca -0.02 0.09 -0.34 0.00 -0.02 0.00 0.00 57.16 56.88 1pu1 n GLU 34 Cb 0.22 -1.69 -0.12 0.00 -0.02 0.00 0.00 31.44 29.83 1pu1 n GLU 34 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 1pu1 s ILE 35 N -3.15 3.84 -0.02 -3.67 1.01 -0.95 -1.71 121.20 116.55 1pu1 s ILE 35 Ca 0.07 -0.37 -0.26 0.00 0.00 0.00 0.00 60.65 60.10 1pu1 s ILE 35 Cb 0.14 -2.70 -0.20 0.00 0.01 0.00 0.00 42.46 39.71 1pu1 s ILE 35 CO 0.71 0.48 1.28 0.58 0.00 0.00 0.00 174.94 177.98 1pu1 h VAL 36 N 5.24 1.32 -2.74 2.92 2.07 -0.70 -3.44 116.25 120.92 1pu1 h VAL 36 Ca -0.32 -1.06 0.08 0.00 0.82 0.00 0.00 66.70 66.22 1pu1 h VAL 36 Cb 1.19 2.03 -0.03 0.00 -1.52 0.00 0.00 31.29 32.96 1pu1 h VAL 36 CO 0.62 0.27 0.40 -0.62 0.02 0.00 0.00 177.57 178.26 1pu1 s ASP 37 N -5.63 -0.06 0.01 0.57 -1.08 -0.56 -5.04 116.67 104.88 1pu1 s ASP 37 Ca -0.16 -0.80 0.03 0.00 -0.52 0.00 0.00 52.55 51.10 1pu1 s ASP 37 Cb 0.02 0.66 -0.01 0.00 -1.46 0.00 0.00 42.92 42.13 1pu1 s ASP 37 CO 0.66 -1.30 -0.10 0.27 0.52 0.00 0.00 175.17 175.23 1pu1 s ILE 38 N -2.64 0.75 -0.11 4.11 -4.36 -1.26 -0.88 121.20 116.81 1pu1 s ILE 38 Ca 0.16 -0.64 0.02 0.00 -0.26 0.00 0.00 60.65 59.94 1pu1 s ILE 38 Cb -0.04 -0.68 0.01 0.00 1.25 0.00 0.00 42.46 43.00 1pu1 s ILE 38 CO 0.07 0.05 -0.18 -1.81 0.24 0.00 0.00 174.94 173.31 1pu1 s ASP 39 N -0.67 2.61 -0.09 4.36 1.01 -0.87 -5.01 116.67 118.01 1pu1 s ASP 39 Ca 0.01 -0.47 -0.00 0.00 0.71 0.00 0.00 52.55 52.79 1pu1 s ASP 39 Cb -0.06 -1.19 0.02 0.00 1.01 0.00 0.00 42.92 42.71 1pu1 s ASP 39 CO 0.00 0.06 -0.06 -0.63 0.21 0.00 0.00 175.17 174.75 1pu1 s ILE 40 N 0.78 0.84 -0.20 0.77 1.01 -1.26 -0.14 121.20 123.00 1pu1 s ILE 40 Ca -0.10 -0.19 0.01 0.00 0.00 0.00 0.00 60.65 60.37 1pu1 s ILE 40 Cb -0.16 -0.88 0.03 0.00 0.01 0.00 0.00 42.46 41.46 1pu1 s ILE 40 CO 0.01 0.33 -0.17 -0.89 0.00 0.00 0.00 174.94 174.22 1pu1 s THR 41 N 1.62 2.13 -0.14 2.92 2.01 0.52 -5.01 115.64 119.69 1pu1 s THR 41 Ca 0.02 -1.07 0.00 0.00 0.31 0.00 0.00 61.69 60.95 1pu1 s THR 41 Cb -0.13 -1.98 -0.01 0.00 0.01 0.00 0.00 72.50 70.40 1pu1 s THR 41 CO -0.06 0.41 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.45 1pu1 s VAL 42 N 1.26 2.80 -0.04 3.82 1.01 -1.26 -0.67 120.40 127.32 1pu1 s VAL 42 Ca 0.02 -0.73 0.06 0.00 0.00 0.00 0.00 61.98 61.33 1pu1 s VAL 42 Cb -0.15 -2.18 -0.02 0.00 0.00 0.00 0.00 36.38 34.03 1pu1 s VAL 42 CO -0.11 0.52 -0.21 -0.76 0.00 0.00 0.00 175.10 174.54 1pu1 s LEU 43 N 0.64 2.33 -0.01 3.92 1.02 0.41 -4.99 118.68 122.00 1pu1 s LEU 43 Ca -0.08 -0.37 0.00 0.00 0.02 0.00 0.00 54.13 53.70 1pu1 s LEU 43 Cb -0.16 -1.43 0.01 0.00 0.02 0.00 0.00 46.19 44.63 1pu1 s LEU 43 CO 0.03 0.31 0.00 0.54 0.02 0.00 0.00 176.35 177.25 1pu1 s VAL 44 N -0.56 0.02 0.06 -1.59 0.11 -1.26 -0.63 120.40 116.54 1pu1 s VAL 44 Ca 0.08 0.04 -0.11 0.00 -2.93 0.00 0.00 61.98 59.06 1pu1 s VAL 44 Cb -0.11 -0.06 0.01 0.00 -1.53 0.00 0.00 36.38 34.70 1pu1 s VAL 44 CO 0.00 0.03 0.25 -0.70 -3.33 0.00 0.00 175.10 171.35 1pu1 s GLU 45 N 0.28 0.81 -0.24 1.54 2.12 0.17 -5.00 118.70 118.38 1pu1 s GLU 45 Ca -0.02 -0.70 -0.04 0.00 0.36 0.00 0.00 54.97 54.57 1pu1 s GLU 45 Cb -0.04 0.34 0.08 0.00 0.26 0.00 0.00 34.13 34.78 1pu1 s GLU 45 CO -0.01 -0.26 0.10 -0.47 -0.54 0.00 0.00 175.26 174.08 1pu1 s TYR 46 N -3.08 0.56 -0.53 5.30 6.14 -1.26 -0.44 117.35 124.05 1pu1 s TYR 46 Ca -0.01 -0.80 0.04 0.00 0.64 0.00 0.00 57.07 56.94 1pu1 s TYR 46 Cb 0.01 -0.95 0.17 0.00 0.42 0.00 0.00 41.96 41.61 1pu1 s TYR 46 CO -0.07 -0.70 0.40 -0.08 0.64 0.00 0.00 175.55 175.74 1pu1 s THR 47 N 2.01 1.44 0.00 4.34 -1.32 -1.26 -4.85 115.64 116.01 1pu1 s THR 47 Ca 0.05 -3.30 0.00 0.00 -1.21 0.00 0.00 61.69 57.23 1pu1 s THR 47 Cb -0.16 -1.97 0.00 0.00 -1.51 0.00 0.00 72.50 68.86 1pu1 s THR 47 CO -0.22 -1.12 0.00 -0.67 -2.21 0.00 0.00 174.62 170.40 1pu1 n ASP 48 N 2.55 0.00 -4.39 8.08 2.03 -1.26 -4.80 116.55 118.76 1pu1 n ASP 48 Ca 0.24 0.00 -0.21 0.00 0.52 0.00 0.00 54.79 55.34 1pu1 n ASP 48 Cb 0.42 0.00 -0.10 0.00 -0.72 0.00 0.00 41.12 40.71 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 1.44 -0.07 -0.67 2.12 -1.26 -5.14 118.70 115.12 1pu1 s GLU 49 Ca 0.00 -1.60 -0.25 0.00 0.36 0.00 0.00 54.97 53.48 1pu1 s GLU 49 Cb 0.00 -1.41 -0.03 0.00 0.26 0.00 0.00 34.13 32.94 1pu1 s GLU 49 CO 0.00 0.26 0.76 -1.17 -0.54 0.00 0.00 175.26 174.58 1pu1 s LEU 50 N -3.20 4.31 -0.04 2.70 2.96 -1.26 -4.30 118.68 119.85 1pu1 s LEU 50 Ca 0.23 1.27 0.05 0.00 -0.22 0.00 0.00 54.13 55.46 1pu1 s LEU 50 Cb -0.04 -3.19 -0.01 0.00 0.50 0.00 0.00 46.19 43.46 1pu1 s LEU 50 CO 0.10 -0.18 -0.20 -0.54 -1.32 0.00 0.00 176.35 174.21 1pu1 s LYS 51 N 1.01 1.90 0.00 1.98 -0.14 0.42 -5.00 119.74 119.91 1pu1 s LYS 51 Ca 0.40 -0.71 0.02 0.00 -1.36 0.00 0.00 55.97 54.31 1pu1 s LYS 51 Cb -0.18 -1.70 -0.01 0.00 -1.68 0.00 0.00 37.83 34.27 1pu1 s LYS 51 CO 0.19 0.34 -0.05 0.54 -0.76 0.00 0.00 175.35 175.61 1pu1 s VAL 52 N -0.18 0.39 0.01 3.17 0.11 -1.26 -0.66 120.40 121.99 1pu1 s VAL 52 Ca 0.00 -0.31 -0.01 0.00 -2.93 0.00 0.00 61.98 58.72 1pu1 s VAL 52 Cb -0.11 -0.35 -0.01 0.00 -1.53 0.00 0.00 36.38 34.38 1pu1 s VAL 52 CO 0.01 0.04 0.01 -0.62 -3.33 0.00 0.00 175.10 171.22 1pu1 s ASP 53 N -0.30 0.11 -0.09 3.54 2.15 0.20 -5.00 116.67 117.28 1pu1 s ASP 53 Ca 0.00 -0.26 -0.01 0.00 0.43 0.00 0.00 52.55 52.72 1pu1 s ASP 53 Cb -0.03 0.10 0.03 0.00 -0.30 0.00 0.00 42.92 42.72 1pu1 s ASP 53 CO -0.00 -0.20 -0.04 -0.63 -0.17 0.00 0.00 175.17 174.13 1pu1 s ILE 54 N -0.91 0.71 -0.11 4.11 1.01 -1.26 -0.44 121.20 124.31 1pu1 s ILE 54 Ca -0.10 -0.09 0.03 0.00 0.00 0.00 0.00 60.65 60.49 1pu1 s ILE 54 Cb -0.06 -0.80 0.01 0.00 0.01 0.00 0.00 42.46 41.62 1pu1 s ILE 54 CO -0.00 0.32 -0.19 -0.44 0.00 0.00 0.00 174.94 174.62 1pu1 s SER 55 N 1.83 2.74 -0.02 3.58 0.01 0.16 -5.03 113.70 116.98 1pu1 s SER 55 Ca 0.05 -0.50 0.03 0.00 1.31 0.00 0.00 55.95 56.84 1pu1 s SER 55 Cb -0.12 -1.25 -0.00 0.00 0.21 0.00 0.00 66.02 64.85 1pu1 s SER 55 CO -0.07 0.08 -0.11 0.00 0.41 0.00 0.00 173.24 173.55 1pu1 s ALA 56 N 0.71 0.95 -0.03 1.44 0.00 -1.26 -0.35 121.76 123.22 1pu1 s ALA 56 Ca -0.11 -0.44 0.04 0.00 0.00 0.00 0.00 51.96 51.45 1pu1 s ALA 56 Cb -0.16 -0.28 -0.01 0.00 0.00 0.00 0.00 23.12 22.67 1pu1 s ALA 56 CO 0.02 0.20 -0.16 -1.21 0.00 0.00 0.00 175.76 174.61 1pu1 s GLU 57 N -0.09 1.49 -0.19 0.00 8.01 0.80 -5.01 118.70 123.71 1pu1 s GLU 57 Ca 0.01 -0.56 -0.01 0.00 0.01 0.00 0.00 54.97 54.42 1pu1 s GLU 57 Cb -0.06 -1.35 0.00 0.00 -4.31 0.00 0.00 34.13 28.41 1pu1 s GLU 57 CO 0.00 0.27 -0.13 -0.51 0.01 0.00 0.00 175.26 174.90 1pu1 s LEU 58 N -0.12 2.50 -0.38 1.80 2.01 -1.26 -2.05 118.68 121.18 1pu1 s LEU 58 Ca 0.01 -0.51 -0.03 0.00 0.01 0.00 0.00 54.13 53.61 1pu1 s LEU 58 Cb -0.09 -1.60 0.09 0.00 0.01 0.00 0.00 46.19 44.60 1pu1 s LEU 58 CO 0.01 0.01 0.15 -0.31 1.01 0.00 0.00 176.35 177.21 1pu1 s TYR 59 N 1.28 3.51 0.37 0.29 2.02 -0.06 -5.03 117.35 119.73 1pu1 s TYR 59 Ca 0.03 -2.27 -0.14 0.00 -0.37 0.00 0.00 57.07 54.33 1pu1 s TYR 59 Cb -0.14 -2.92 -0.08 0.00 -0.40 0.00 0.00 41.96 38.41 1pu1 s TYR 59 CO -0.07 -0.92 0.78 -0.51 -1.57 0.00 0.00 175.55 173.26 1pu1 s LEU 60 N 1.17 3.94 0.56 -1.29 1.43 -1.26 -0.07 118.68 123.16 1pu1 s LEU 60 Ca 0.05 1.28 -0.21 0.00 -1.03 0.00 0.00 54.13 54.22 1pu1 s LEU 60 Cb -0.22 -4.13 -0.04 0.00 0.03 0.00 0.00 46.19 41.83 1pu1 s LEU 60 CO -0.03 -0.32 1.33 -0.62 0.23 0.00 0.00 176.35 176.94 1pu1 s ASP 61 N -2.64 5.20 0.00 2.29 2.15 -0.70 -4.45 116.67 118.51 1pu1 s ASP 61 Ca 0.54 2.69 0.00 0.00 0.43 0.00 0.00 52.55 56.21 1pu1 s ASP 61 Cb -0.10 -2.63 0.01 0.00 -0.30 0.00 0.00 42.92 39.90 1pu1 s ASP 61 CO 0.23 -1.61 0.34 -1.84 -0.17 0.00 0.00 175.17 172.12 1pu1 n GLU 62 N -1.19 0.33 0.00 4.34 0.28 -1.26 -1.11 120.64 122.04 1pu1 n GLU 62 Ca 0.11 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.11 1pu1 n GLU 62 Cb 0.46 -1.01 0.00 0.00 1.43 0.00 0.00 31.44 32.32 1pu1 n GLU 62 CO 0.00 0.00 0.00 -0.11 -0.16 0.00 0.00 177.13 176.86 1pu1 n LEU 63 N -0.51 1.03 -4.55 -1.84 7.94 -1.26 -5.07 117.00 112.73 1pu1 n LEU 63 Ca 0.00 -1.03 -0.31 0.00 -1.11 0.00 0.00 56.01 53.56 1pu1 n LEU 63 Cb 0.00 0.00 -0.11 0.00 0.53 0.00 0.00 43.42 43.84 1pu1 n LEU 63 CO 0.00 0.26 -0.42 -0.44 -1.11 0.00 0.00 177.39 175.68 1pu1 s SER 64 N -0.42 4.35 -0.33 1.96 0.01 -0.27 -5.11 113.70 113.89 1pu1 s SER 64 Ca 0.00 -0.26 0.00 0.00 1.31 0.00 0.00 55.95 57.01 1pu1 s SER 64 Cb 0.00 -0.91 0.14 0.00 0.21 0.00 0.00 66.02 65.46 1pu1 s SER 64 CO 0.00 0.26 0.27 1.51 0.41 0.00 0.00 173.24 175.70 1pu1 s ASP 65 N -1.51 2.12 0.55 2.44 -4.77 -1.26 -4.82 116.67 109.42 1pu1 s ASP 65 Ca 0.17 -1.46 0.00 0.00 -3.30 0.00 0.00 52.55 47.96 1pu1 s ASP 65 Cb -0.11 0.17 0.00 0.00 -1.09 0.00 0.00 42.92 41.89 1pu1 s ASP 65 CO 0.08 -0.34 0.00 0.00 0.70 0.00 0.00 175.17 175.61 1pu1 n ALA 66 N 4.65 0.00 -2.09 2.11 0.00 -1.26 -5.09 120.51 118.83 1pu1 n ALA 66 Ca 0.05 0.00 -0.35 0.00 0.00 0.00 0.00 53.44 53.14 1pu1 n ALA 66 Cb 0.43 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.82 1pu1 n ALA 66 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1pu1 s ASP 67 N -1.00 7.01 0.00 0.00 1.01 -1.26 -4.95 116.67 117.49 1pu1 s ASP 67 Ca 0.00 1.41 -0.04 0.00 0.71 0.00 0.00 52.55 54.64 1pu1 s ASP 67 Cb 0.00 -2.42 -0.16 0.00 1.01 0.00 0.00 42.92 41.35 1pu1 s ASP 67 CO 0.00 -0.02 2.41 -0.81 0.21 0.00 0.00 175.17 176.96 1pu1 n PRO 68 N 0.50 1.23 0.00 8.23 -0.04 -1.26 -1.95 135.00 141.71 1pu1 n PRO 68 Ca -0.01 -0.60 0.00 0.00 -0.04 0.00 0.00 63.50 62.85 1pu1 n PRO 68 Cb 0.51 -1.78 0.00 0.00 -0.04 0.00 0.00 33.50 32.19 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 2.63 0.00 0.36 0.55 0.00 -1.26 -5.02 105.19 102.44 1pu1 n GLY 69 Ca 0.26 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.39 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 0.76 0.00 -0.61 6.09 -1.79 -1.16 117.51 120.81 1pu1 h ILE 70 Ca 0.00 -0.28 -0.25 0.00 -1.37 0.00 0.00 64.86 62.95 1pu1 h ILE 70 Cb 0.00 -0.13 -0.04 0.00 0.47 0.00 0.00 36.82 37.11 1pu1 h ILE 70 CO 0.00 0.15 -1.42 1.62 -3.07 0.00 0.00 178.15 175.43 1pu1 h VAL 71 N 0.82 1.15 -0.55 2.19 3.04 -1.96 -3.09 116.25 117.85 1pu1 h VAL 71 Ca 0.56 -2.93 0.00 0.00 -1.01 0.00 0.00 66.70 63.32 1pu1 h VAL 71 Cb 0.80 2.56 -0.03 0.00 -2.01 0.00 0.00 31.29 32.61 1pu1 h VAL 71 CO -0.35 0.65 0.36 -0.78 -1.01 0.00 0.00 177.57 176.44 1pu1 h ASP 72 N 0.00 0.64 -0.58 3.17 3.58 -1.65 0.53 116.42 122.11 1pu1 h ASP 72 Ca -0.18 -0.03 -0.06 0.00 0.42 0.00 0.00 57.03 57.19 1pu1 h ASP 72 Cb 1.90 -0.16 -0.03 0.00 1.72 0.00 0.00 39.33 42.76 1pu1 h ASP 72 CO 0.10 0.47 0.16 -0.33 -2.88 0.00 0.00 179.24 176.76 1pu1 h GLU 73 N 0.74 0.95 -0.49 0.28 5.08 -1.40 -0.34 114.58 119.41 1pu1 h GLU 73 Ca 0.20 -0.20 -0.04 0.00 -1.00 0.00 0.00 59.36 58.31 1pu1 h GLU 73 Cb -0.07 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.02 1pu1 h GLU 73 CO -0.04 0.84 0.14 0.00 -1.00 0.00 0.00 179.01 178.95 1pu1 h ALA 74 N 1.26 0.64 -0.17 3.43 0.00 -1.23 0.16 119.26 123.34 1pu1 h ALA 74 Ca 0.20 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 1pu1 h ALA 74 Cb 0.31 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 17.91 1pu1 h ALA 74 CO -0.00 0.31 -0.09 0.28 0.00 0.00 0.00 179.25 179.75 1pu1 h VAL 75 N 0.66 1.31 -0.81 0.00 2.07 -0.83 -0.90 116.25 117.76 1pu1 h VAL 75 Ca 0.16 -1.15 0.03 0.00 0.82 0.00 0.00 66.70 66.56 1pu1 h VAL 75 Cb 0.30 1.70 -0.05 0.00 -1.52 0.00 0.00 31.29 31.72 1pu1 h VAL 75 CO -0.00 0.34 0.52 -0.78 0.02 0.00 0.00 177.57 177.67 1pu1 h ASP 76 N 0.05 0.85 -0.57 0.57 3.58 -1.04 0.50 116.42 120.36 1pu1 h ASP 76 Ca 0.04 -0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.46 1pu1 h ASP 76 Cb 0.57 -0.19 -0.03 0.00 1.72 0.00 0.00 39.33 41.41 1pu1 h ASP 76 CO 0.03 0.59 0.24 0.00 -2.88 0.00 0.00 179.24 177.22 1pu1 h ALA 77 N 1.34 0.74 -0.66 -0.78 0.00 -0.56 0.74 119.26 120.08 1pu1 h ALA 77 Ca 0.32 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 1pu1 h ALA 77 Cb 0.01 -0.22 -0.03 0.00 0.00 0.00 0.00 17.79 17.55 1pu1 h ALA 77 CO -0.11 0.34 0.35 0.00 0.00 0.00 0.00 179.25 179.83 1pu1 h ALA 78 N 1.09 0.84 -0.41 0.00 0.00 -0.74 0.11 119.26 120.16 1pu1 h ALA 78 Ca 0.19 -0.11 -0.07 0.00 0.00 0.00 0.00 54.91 54.92 1pu1 h ALA 78 Cb 0.18 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 1pu1 h ALA 78 CO -0.02 0.37 -0.01 1.88 0.00 0.00 0.00 179.25 181.47 1pu1 h TYR 79 N 0.90 0.79 -0.01 0.00 0.05 -0.47 0.79 116.97 119.02 1pu1 h TYR 79 Ca 0.23 -0.14 -0.14 0.00 0.05 0.00 0.00 58.73 58.73 1pu1 h TYR 79 Cb 0.05 -0.20 -0.02 0.00 1.01 0.00 0.00 36.73 37.57 1pu1 h TYR 79 CO -0.00 0.80 -0.65 0.00 -1.05 0.00 0.00 178.16 177.26 1pu1 h ARG 80 N 0.55 0.05 -0.61 4.88 3.08 -0.82 -0.70 114.38 120.81 1pu1 h ARG 80 Ca 0.11 -0.04 -0.08 0.00 0.07 0.00 0.00 59.98 60.05 1pu1 h ARG 80 Cb 0.49 0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.52 1pu1 h ARG 80 CO 0.02 0.68 0.08 1.03 -1.07 0.00 0.00 179.97 180.71 1pu1 h SER 81 N 0.04 0.99 -0.44 7.04 0.87 -0.67 -1.56 113.55 119.81 1pu1 h SER 81 Ca -0.01 -0.27 -0.03 0.00 -1.23 0.00 0.00 61.79 60.25 1pu1 h SER 81 Cb 1.15 -0.26 -0.02 0.00 -0.44 0.00 0.00 62.40 62.83 1pu1 h SER 81 CO 0.09 1.01 0.16 0.25 -0.53 0.00 0.00 176.83 177.81 1pu1 h LEU 82 N 0.93 0.63 -0.88 2.23 5.85 -0.39 0.23 115.31 123.91 1pu1 h LEU 82 Ca 0.18 -0.19 0.02 0.00 0.84 0.00 0.00 57.88 58.73 1pu1 h LEU 82 Cb 0.46 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 41.28 1pu1 h LEU 82 CO 0.02 0.65 0.58 -0.33 -0.34 0.00 0.00 178.44 179.02 1pu1 h GLU 83 N 0.58 1.13 -0.43 1.25 5.08 -1.11 0.12 114.58 121.20 1pu1 h GLU 83 Ca 0.15 -0.07 -0.12 0.00 -1.00 0.00 0.00 59.36 58.32 1pu1 h GLU 83 Cb 0.23 -0.25 -0.01 0.00 0.50 0.00 0.00 28.75 29.21 1pu1 h GLU 83 CO -0.01 0.75 -0.21 0.77 -1.00 0.00 0.00 179.01 179.31 1pu1 h SER 84 N 1.16 0.88 -0.47 1.42 0.02 -0.93 -0.04 113.55 115.58 1pu1 h SER 84 Ca 0.34 -0.32 -0.08 0.00 -0.84 0.00 0.00 61.79 60.89 1pu1 h SER 84 Cb -0.08 -0.24 -0.02 0.00 0.14 0.00 0.00 62.40 62.20 1pu1 h SER 84 CO -0.09 1.06 -0.00 0.15 -1.14 0.00 0.00 176.83 176.80 1pu1 h PHE 85 N 0.75 0.91 -0.08 3.45 3.04 -0.25 -2.99 116.94 121.77 1pu1 h PHE 85 Ca 0.10 -0.16 -0.17 0.00 3.98 0.00 0.00 57.97 61.72 1pu1 h PHE 85 Cb 0.75 -0.24 -0.01 0.00 2.56 0.00 0.00 35.95 39.01 1pu1 h PHE 85 CO 0.04 0.87 -0.69 1.25 -2.02 0.00 0.00 178.31 177.76 1pu1 h LEU 86 N 0.69 0.41 -2.07 0.59 5.85 -0.55 -1.78 115.31 118.45 1pu1 h LEU 86 Ca 0.13 -0.26 0.09 0.00 0.84 0.00 0.00 57.88 58.69 1pu1 h LEU 86 Cb 0.51 -0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.41 1pu1 h LEU 86 CO 0.03 0.98 0.26 -0.78 -0.34 0.00 0.00 178.44 178.58 1pu1 h ASP 87 N 0.24 0.00 0.54 1.25 3.58 -1.02 0.26 116.42 121.26 1pu1 h ASP 87 Ca -0.02 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.43 1pu1 h ASP 87 Cb 1.25 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.30 1pu1 h ASP 87 CO 0.11 0.00 0.00 0.61 -2.88 0.00 0.00 179.24 177.08 1pu1 n GLY 88 N -1.54 -1.20 0.00 -0.78 0.00 -0.67 -3.63 105.19 97.37 1pu1 n GLY 88 Ca 0.05 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 45.94 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 -1.30 0.00 0.00 1.61 3.72 -0.06 -4.96 117.46 116.48 1pu1 n PHE 89 Ca 0.12 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.52 1pu1 n PHE 89 Cb 0.22 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.76 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 -0.15 1.29 -0.05 -1.08 1.74 0.71 -3.71 116.66 115.40 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 0.00 -0.58 0.00 0.00 -1.02 0.00 0.00 32.46 30.86 1pu1 n ARG 90 CO 0.00 0.00 0.00 -0.85 -1.52 0.00 0.00 177.63 175.26