#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pu1 s SER 2 N 0.00 -0.62 0.93 7.83 0.01 -1.26 -5.18 113.70 115.41 1pu1 s SER 2 Ca 0.00 0.93 -0.12 0.00 1.31 0.00 0.00 55.95 58.07 1pu1 s SER 2 Cb 0.00 1.43 0.15 0.00 0.21 0.00 0.00 66.02 67.81 1pu1 s SER 2 CO 0.00 -0.14 1.12 -0.76 0.41 0.00 0.00 173.24 173.86 1pu1 s LEU 3 N 1.79 1.95 0.00 2.44 1.43 -1.26 -5.12 118.68 119.91 1pu1 s LEU 3 Ca -0.07 1.10 0.00 0.00 -1.03 0.00 0.00 54.13 54.13 1pu1 s LEU 3 Cb -0.05 -3.42 0.00 0.00 0.03 0.00 0.00 46.19 42.75 1pu1 s LEU 3 CO -0.16 -2.69 0.00 0.54 0.23 0.00 0.00 176.35 174.27 1pu1 n ARG 4 N -3.87 2.46 -1.66 1.70 5.12 -1.26 -5.10 116.66 114.05 1pu1 n ARG 4 Ca 0.06 0.00 -0.46 0.00 -1.93 0.00 0.00 57.85 55.52 1pu1 n ARG 4 Cb 0.58 0.00 -0.04 0.00 -1.16 0.00 0.00 32.46 31.84 1pu1 n ARG 4 CO 0.00 0.00 0.00 0.36 -1.93 0.00 0.00 177.63 176.06 1pu1 n LYS 5 N 0.00 1.95 -2.33 5.56 -0.00 -1.26 -4.87 118.16 117.22 1pu1 n LYS 5 Ca 0.00 0.70 -0.42 0.00 -0.00 0.00 0.00 58.31 58.59 1pu1 n LYS 5 Cb 0.00 -2.41 -0.02 0.00 -0.00 0.00 0.00 35.03 32.60 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 0.59 3.47 0.00 -5.58 1.43 -1.26 -4.68 118.68 112.66 1pu1 s LEU 6 Ca 0.76 0.56 0.00 0.00 -1.03 0.00 0.00 54.13 54.42 1pu1 s LEU 6 Cb -0.71 -3.24 0.00 0.00 0.03 0.00 0.00 46.19 42.27 1pu1 s LEU 6 CO 0.43 -1.65 0.00 1.07 0.23 0.00 0.00 176.35 176.43 1pu1 n THR 7 N 7.01 0.00 0.33 5.49 5.66 -1.26 -4.91 114.28 126.59 1pu1 n THR 7 Ca 0.15 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.15 1pu1 n THR 7 Cb 0.49 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.27 1pu1 n THR 7 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 1pu1 n GLU 8 N 0.00 0.33 0.08 1.09 -0.58 -1.26 -0.80 120.64 119.49 1pu1 n GLU 8 Ca 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.74 1pu1 n GLU 8 Cb 0.00 -1.19 0.00 0.00 -0.57 0.00 0.00 31.44 29.68 1pu1 n GLU 8 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 1pu1 n GLY 9 N 0.43 -0.17 0.32 0.62 0.00 -1.26 -4.69 105.19 100.43 1pu1 n GLY 9 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.97 1pu1 n GLY 9 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1pu1 h ASP 10 N 0.00 1.00 -0.13 1.61 5.19 -1.74 0.13 116.42 122.48 1pu1 h ASP 10 Ca 0.00 -0.11 -0.12 0.00 -0.62 0.00 0.00 57.03 56.18 1pu1 h ASP 10 Cb 0.07 -0.25 -0.01 0.00 0.18 0.00 0.00 39.33 39.32 1pu1 h ASP 10 CO 0.00 0.82 -0.32 -0.07 -3.12 0.00 0.00 179.24 176.55 1pu1 h LEU 11 N 1.10 0.65 -0.40 1.55 3.38 -1.31 -1.11 115.31 119.17 1pu1 h LEU 11 Ca 0.28 -0.26 -0.10 0.00 0.09 0.00 0.00 57.88 57.89 1pu1 h LEU 11 Cb 0.05 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.61 1pu1 h LEU 11 CO -0.04 0.93 -0.12 -0.78 0.09 0.00 0.00 178.44 178.51 1pu1 h ASP 12 N 0.53 0.81 -0.63 -0.43 3.58 -1.66 -0.43 116.42 118.19 1pu1 h ASP 12 Ca 0.06 -0.38 0.03 0.00 0.42 0.00 0.00 57.03 57.16 1pu1 h ASP 12 Cb 0.81 -0.22 -0.04 0.00 1.72 0.00 0.00 39.33 41.60 1pu1 h ASP 12 CO 0.07 1.00 0.39 -0.08 -2.88 0.00 0.00 179.24 177.73 1pu1 h GLU 13 N 0.61 0.74 -0.27 0.28 4.22 -0.61 0.26 114.58 119.81 1pu1 h GLU 13 Ca 0.10 -0.04 -0.06 0.00 0.08 0.00 0.00 59.36 59.44 1pu1 h GLU 13 Cb 0.66 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.73 1pu1 h GLU 13 CO 0.05 0.49 -0.05 0.82 -2.18 0.00 0.00 179.01 178.14 1pu1 h ILE 14 N 0.76 1.28 -0.84 2.32 2.04 -1.11 0.19 117.51 122.14 1pu1 h ILE 14 Ca 0.25 -1.05 0.02 0.00 1.00 0.00 0.00 64.86 65.09 1pu1 h ILE 14 Cb 0.01 1.41 -0.04 0.00 -0.74 0.00 0.00 36.82 37.46 1pu1 h ILE 14 CO -0.10 0.33 0.55 0.28 0.00 0.00 0.00 178.15 179.21 1pu1 h SER 15 N 0.27 0.92 -0.39 1.72 0.02 -0.84 0.13 113.55 115.39 1pu1 h SER 15 Ca 0.07 -0.02 -0.06 0.00 -0.84 0.00 0.00 61.79 60.94 1pu1 h SER 15 Cb 0.51 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.82 1pu1 h SER 15 CO 0.02 0.65 0.01 -1.28 -1.14 0.00 0.00 176.83 175.09 1pu1 h SER 16 N 1.08 0.66 -0.84 3.07 0.87 -0.20 -0.04 113.55 118.15 1pu1 h SER 16 Ca 0.32 -0.30 -0.01 0.00 -1.23 0.00 0.00 61.79 60.57 1pu1 h SER 16 Cb -0.04 -0.18 -0.04 0.00 -0.44 0.00 0.00 62.40 61.70 1pu1 h SER 16 CO -0.08 0.80 0.49 0.15 -0.53 0.00 0.00 176.83 177.66 1pu1 h PHE 17 N 0.50 1.12 -0.10 2.24 3.57 -0.27 0.91 116.94 124.92 1pu1 h PHE 17 Ca 0.11 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.59 1pu1 h PHE 17 Cb 0.46 -0.36 -0.00 0.00 2.79 0.00 0.00 35.95 38.83 1pu1 h PHE 17 CO 0.04 0.75 0.03 -0.07 -2.23 0.00 0.00 178.31 176.83 1pu1 h LEU 18 N 1.15 0.14 -0.18 0.59 3.38 -0.86 0.45 115.31 119.99 1pu1 h LEU 18 Ca 0.30 -0.19 0.02 0.00 0.09 0.00 0.00 57.88 58.09 1pu1 h LEU 18 Cb -0.03 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.67 1pu1 h LEU 18 CO -0.05 0.30 0.06 -0.74 0.09 0.00 0.00 178.44 178.09 1pu1 h HIS 19 N -0.02 0.11 -0.65 1.13 2.76 -0.72 -1.63 115.15 116.12 1pu1 h HIS 19 Ca 0.03 0.01 -0.03 0.00 -2.20 0.00 0.00 60.37 58.18 1pu1 h HIS 19 Cb 0.20 -0.02 -0.03 0.00 1.55 0.00 0.00 27.41 29.11 1pu1 h HIS 19 CO -0.01 0.05 0.30 -0.97 -1.30 0.00 0.00 177.93 176.01 1pu1 h ASN 20 N 0.14 0.84 -0.27 3.26 -1.24 -0.80 -0.51 115.58 117.01 1pu1 h ASN 20 Ca 0.08 -0.09 -0.00 0.00 0.71 0.00 0.00 56.30 56.99 1pu1 h ASN 20 Cb 0.05 -0.22 -0.01 0.00 0.73 0.00 0.00 38.32 38.87 1pu1 h ASN 20 CO -0.08 0.73 0.16 0.74 -1.29 0.00 0.00 177.43 177.68 1pu1 h THR 21 N 0.93 1.10 -0.43 -3.57 2.02 -0.38 0.20 112.91 112.79 1pu1 h THR 21 Ca 0.23 -0.25 -0.06 0.00 0.77 0.00 0.00 66.41 67.10 1pu1 h THR 21 Cb 0.12 0.78 -0.02 0.00 -1.74 0.00 0.00 68.15 67.29 1pu1 h THR 21 CO -0.03 0.10 0.04 0.40 0.37 0.00 0.00 175.52 176.40 1pu1 h ILE 22 N 0.34 1.25 0.01 3.11 2.04 -1.10 -0.32 117.51 122.83 1pu1 h ILE 22 Ca 0.10 -0.95 0.01 0.00 1.00 0.00 0.00 64.86 65.01 1pu1 h ILE 22 Cb 0.02 1.03 -0.01 0.00 -0.74 0.00 0.00 36.82 37.12 1pu1 h ILE 22 CO -0.02 0.33 -0.06 -1.28 0.00 0.00 0.00 178.15 177.12 1pu1 h SER 23 N 0.58 -0.18 -0.93 1.72 0.87 -0.75 0.65 113.55 115.52 1pu1 h SER 23 Ca 0.13 0.03 0.05 0.00 -1.23 0.00 0.00 61.79 60.76 1pu1 h SER 23 Cb 0.43 0.08 -0.06 0.00 -0.44 0.00 0.00 62.40 62.41 1pu1 h SER 23 CO 0.01 -0.10 0.61 0.44 -0.53 0.00 0.00 176.83 177.26 1pu1 h ASP 24 N -0.12 0.97 -0.24 6.23 3.32 -0.58 -0.52 116.42 125.49 1pu1 h ASP 24 Ca 0.02 -0.00 -0.05 0.00 0.02 0.00 0.00 57.03 57.03 1pu1 h ASP 24 Cb 0.15 -0.21 -0.01 0.00 0.22 0.00 0.00 39.33 39.47 1pu1 h ASP 24 CO -0.06 0.65 -0.03 0.15 -1.72 0.00 0.00 179.24 178.23 1pu1 h PHE 25 N 1.12 0.50 -0.21 4.55 3.04 -0.42 -1.71 116.94 123.81 1pu1 h PHE 25 Ca 0.38 -0.10 -0.01 0.00 3.98 0.00 0.00 57.97 62.23 1pu1 h PHE 25 Cb 0.09 -0.13 -0.01 0.00 2.56 0.00 0.00 35.95 38.47 1pu1 h PHE 25 CO -0.00 0.65 0.10 0.82 -2.02 0.00 0.00 178.31 177.86 1pu1 h ILE 26 N 0.21 1.14 0.00 1.41 2.04 -0.73 -0.57 117.51 121.00 1pu1 h ILE 26 Ca 0.07 -0.39 0.00 0.00 1.00 0.00 0.00 64.86 65.54 1pu1 h ILE 26 Cb 0.47 1.00 0.00 0.00 -0.74 0.00 0.00 36.82 37.55 1pu1 h ILE 26 CO 0.02 0.13 0.00 0.18 0.00 0.00 0.00 178.15 178.48 1pu1 n LEU 27 N -4.85 0.00 -0.27 1.44 7.99 -0.22 -0.50 117.00 120.59 1pu1 n LEU 27 Ca -0.03 0.46 0.08 0.00 -0.01 0.00 0.00 56.01 56.51 1pu1 n LEU 27 Cb 0.10 -0.46 0.15 0.00 -0.11 0.00 0.00 43.42 43.10 1pu1 n LEU 27 CO 0.35 -0.34 0.60 0.29 -1.51 0.00 0.00 177.39 176.77 1pu1 n LYS 28 N -1.46 1.91 0.00 3.23 5.02 -0.65 -4.65 118.16 121.56 1pu1 n LYS 28 Ca 0.02 -2.49 0.00 0.00 -2.02 0.00 0.00 58.31 53.82 1pu1 n LYS 28 Cb 0.08 -1.51 0.00 0.00 -0.02 0.00 0.00 35.03 33.58 1pu1 n LYS 28 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1pu1 n ARG 29 N -1.05 0.00 -3.90 1.97 3.00 0.08 -5.01 116.66 111.75 1pu1 n ARG 29 Ca 0.15 0.00 -0.10 0.00 -0.01 0.00 0.00 57.85 57.89 1pu1 n ARG 29 Cb 0.64 -0.92 -0.10 0.00 0.00 0.00 0.00 32.46 32.09 1pu1 n ARG 29 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1pu1 s VAL 30 N -1.97 0.10 0.15 1.55 1.01 0.34 -5.08 120.40 116.50 1pu1 s VAL 30 Ca 0.00 -0.86 -0.29 0.00 0.00 0.00 0.00 61.98 60.82 1pu1 s VAL 30 Cb 0.00 -0.63 -0.07 0.00 0.00 0.00 0.00 36.38 35.69 1pu1 s VAL 30 CO 0.00 -0.48 0.92 -0.55 0.00 0.00 0.00 175.10 175.00 1pu1 s SER 31 N -1.71 7.51 0.61 3.32 0.15 -1.26 -4.30 113.70 118.01 1pu1 s SER 31 Ca -0.11 1.79 0.28 0.00 0.70 0.00 0.00 55.95 58.62 1pu1 s SER 31 Cb -0.05 -2.58 1.39 0.00 -1.71 0.00 0.00 66.02 63.07 1pu1 s SER 31 CO -0.01 0.03 1.80 0.00 1.20 0.00 0.00 173.24 176.25 1pu1 h ALA 32 N 5.09 2.13 0.00 5.45 0.00 -1.91 0.94 119.26 130.96 1pu1 h ALA 32 Ca -0.44 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.46 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 0.70 -0.79 0.00 1.63 0.00 0.00 0.00 179.25 180.79 1pu1 n LYS 33 N -3.48 0.06 0.00 0.00 5.02 -1.26 -4.08 118.16 114.43 1pu1 n LYS 33 Ca 0.08 0.18 0.00 0.00 -2.02 0.00 0.00 58.31 56.56 1pu1 n LYS 33 Cb 0.74 -1.60 0.00 0.00 -0.02 0.00 0.00 35.03 34.15 1pu1 n LYS 33 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 1pu1 n GLU 34 N -1.71 2.26 -2.18 1.97 0.28 0.03 -4.98 120.64 116.30 1pu1 n GLU 34 Ca 0.05 0.00 -0.43 0.00 -0.16 0.00 0.00 57.16 56.62 1pu1 n GLU 34 Cb 0.27 -0.82 -0.02 0.00 1.43 0.00 0.00 31.44 32.30 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 -1.36 3.83 -0.03 3.84 -1.09 0.11 -0.69 121.20 125.81 1pu1 s ILE 35 Ca 0.00 0.96 -0.25 0.00 -2.23 0.00 0.00 60.65 59.13 1pu1 s ILE 35 Cb 0.00 -3.77 -0.20 0.00 -1.58 0.00 0.00 42.46 36.91 1pu1 s ILE 35 CO 0.00 -0.24 1.21 0.58 -1.23 0.00 0.00 174.94 175.25 1pu1 h VAL 36 N 5.90 1.44 -2.75 2.92 2.07 -0.65 -3.45 116.25 121.73 1pu1 h VAL 36 Ca -0.33 -1.36 0.08 0.00 0.82 0.00 0.00 66.70 65.92 1pu1 h VAL 36 Cb 1.14 2.30 -0.03 0.00 -1.52 0.00 0.00 31.29 33.18 1pu1 h VAL 36 CO 0.99 0.36 0.40 -0.62 0.02 0.00 0.00 177.57 178.72 1pu1 s ASP 37 N -5.86 -0.06 0.01 0.57 -1.08 -0.51 -5.00 116.67 104.73 1pu1 s ASP 37 Ca -0.16 -0.80 0.02 0.00 -0.52 0.00 0.00 52.55 51.09 1pu1 s ASP 37 Cb 0.02 0.67 -0.01 0.00 -1.46 0.00 0.00 42.92 42.13 1pu1 s ASP 37 CO 0.69 -1.30 -0.08 0.27 0.52 0.00 0.00 175.17 175.28 1pu1 s ILE 38 N -2.65 0.58 -0.16 4.11 -4.36 -1.26 -1.06 121.20 116.38 1pu1 s ILE 38 Ca 0.16 -0.54 -0.00 0.00 -0.26 0.00 0.00 60.65 60.01 1pu1 s ILE 38 Cb -0.04 -0.53 0.04 0.00 1.25 0.00 0.00 42.46 43.18 1pu1 s ILE 38 CO 0.07 0.00 -0.08 -1.81 0.24 0.00 0.00 174.94 173.37 1pu1 s ASP 39 N -0.59 2.83 -0.10 4.36 1.01 -0.95 -4.99 116.67 118.23 1pu1 s ASP 39 Ca -0.01 -0.63 -0.01 0.00 0.71 0.00 0.00 52.55 52.61 1pu1 s ASP 39 Cb -0.05 -1.01 0.03 0.00 1.01 0.00 0.00 42.92 42.90 1pu1 s ASP 39 CO 0.00 -0.15 -0.06 -0.63 0.21 0.00 0.00 175.17 174.55 1pu1 s ILE 40 N 1.57 0.85 -0.20 0.77 1.01 -1.26 -0.07 121.20 123.87 1pu1 s ILE 40 Ca 0.02 -0.18 0.01 0.00 0.00 0.00 0.00 60.65 60.50 1pu1 s ILE 40 Cb -0.15 -0.91 0.03 0.00 0.01 0.00 0.00 42.46 41.45 1pu1 s ILE 40 CO -0.08 0.34 -0.17 -0.89 0.00 0.00 0.00 174.94 174.13 1pu1 s THR 41 N 1.77 2.11 -0.22 2.92 2.01 0.40 -5.01 115.64 119.63 1pu1 s THR 41 Ca 0.05 -1.13 -0.01 0.00 0.31 0.00 0.00 61.69 60.91 1pu1 s THR 41 Cb -0.12 -1.99 0.02 0.00 0.01 0.00 0.00 72.50 70.41 1pu1 s THR 41 CO -0.07 0.38 -0.11 0.54 -0.69 0.00 0.00 174.62 174.67 1pu1 s VAL 42 N 1.24 2.70 -0.04 3.82 0.11 -1.26 -0.65 120.40 126.31 1pu1 s VAL 42 Ca 0.01 -0.88 0.05 0.00 -2.93 0.00 0.00 61.98 58.24 1pu1 s VAL 42 Cb -0.15 -2.26 -0.02 0.00 -1.53 0.00 0.00 36.38 32.41 1pu1 s VAL 42 CO -0.11 0.37 -0.20 -0.76 -3.33 0.00 0.00 175.10 171.07 1pu1 s LEU 43 N 1.34 2.41 0.00 2.54 1.02 0.02 -4.85 118.68 121.17 1pu1 s LEU 43 Ca 0.03 -0.33 0.02 0.00 0.02 0.00 0.00 54.13 53.86 1pu1 s LEU 43 Cb -0.15 -1.46 -0.01 0.00 0.02 0.00 0.00 46.19 44.60 1pu1 s LEU 43 CO -0.07 0.32 -0.06 0.54 0.02 0.00 0.00 176.35 177.10 1pu1 s VAL 44 N -0.60 0.48 0.05 -1.59 0.11 -1.26 -0.57 120.40 117.02 1pu1 s VAL 44 Ca 0.09 -0.33 -0.01 0.00 -2.93 0.00 0.00 61.98 58.79 1pu1 s VAL 44 Cb -0.11 -0.42 -0.04 0.00 -1.53 0.00 0.00 36.38 34.28 1pu1 s VAL 44 CO 0.00 0.08 -0.03 -1.61 -3.33 0.00 0.00 175.10 170.22 1pu1 s GLU 45 N -0.28 0.60 -0.31 1.54 2.02 0.68 -5.00 118.70 117.95 1pu1 s GLU 45 Ca 0.01 -1.19 -0.01 0.00 0.02 0.00 0.00 54.97 53.80 1pu1 s GLU 45 Cb -0.03 0.21 0.10 0.00 0.10 0.00 0.00 34.13 34.51 1pu1 s GLU 45 CO -0.00 -0.11 0.12 -0.47 0.02 0.00 0.00 175.26 174.82 1pu1 s TYR 46 N -3.81 1.35 -0.53 1.61 6.14 -1.26 -1.13 117.35 119.72 1pu1 s TYR 46 Ca 0.06 -1.57 0.04 0.00 0.64 0.00 0.00 57.07 56.24 1pu1 s TYR 46 Cb 0.07 -1.50 0.17 0.00 0.42 0.00 0.00 41.96 41.12 1pu1 s TYR 46 CO -0.10 -0.86 0.40 0.99 0.64 0.00 0.00 175.55 176.62 1pu1 s THR 47 N 1.63 1.40 0.00 4.34 2.01 -1.26 -4.87 115.64 118.89 1pu1 s THR 47 Ca 0.10 -3.29 0.00 0.00 0.31 0.00 0.00 61.69 58.81 1pu1 s THR 47 Cb -0.18 -1.94 0.00 0.00 0.01 0.00 0.00 72.50 70.40 1pu1 s THR 47 CO -0.25 -1.13 0.00 -0.67 -0.69 0.00 0.00 174.62 171.88 1pu1 n ASP 48 N 2.53 0.00 -4.93 3.53 2.03 -1.26 -4.81 116.55 113.64 1pu1 n ASP 48 Ca 0.25 0.00 -0.27 0.00 0.52 0.00 0.00 54.79 55.28 1pu1 n ASP 48 Cb 0.42 0.00 -0.03 0.00 -0.72 0.00 0.00 41.12 40.79 1pu1 n ASP 48 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1pu1 s GLU 49 N 0.00 3.49 -0.20 -0.67 2.02 -1.26 -5.09 118.70 116.98 1pu1 s GLU 49 Ca 0.00 -0.44 -0.24 0.00 0.02 0.00 0.00 54.97 54.31 1pu1 s GLU 49 Cb 0.00 -2.91 -0.01 0.00 0.10 0.00 0.00 34.13 31.31 1pu1 s GLU 49 CO 0.00 0.47 0.80 -1.17 0.02 0.00 0.00 175.26 175.38 1pu1 s LEU 50 N -3.17 4.14 -0.01 1.80 2.96 -1.26 -4.19 118.68 118.94 1pu1 s LEU 50 Ca 0.37 1.08 0.01 0.00 -0.22 0.00 0.00 54.13 55.37 1pu1 s LEU 50 Cb -0.11 -3.17 0.00 0.00 0.50 0.00 0.00 46.19 43.41 1pu1 s LEU 50 CO 0.28 -0.42 -0.05 -0.54 -1.32 0.00 0.00 176.35 174.31 1pu1 s LYS 51 N 2.36 0.48 -0.01 1.98 1.02 -0.28 -5.01 119.74 120.27 1pu1 s LYS 51 Ca 0.36 -0.15 0.01 0.00 0.02 0.00 0.00 55.97 56.21 1pu1 s LYS 51 Cb -0.16 -0.49 0.00 0.00 -0.52 0.00 0.00 37.83 36.67 1pu1 s LYS 51 CO 0.10 0.06 -0.04 0.54 -0.92 0.00 0.00 175.35 175.09 1pu1 s VAL 52 N 0.15 0.39 0.02 3.17 0.11 -1.26 -0.23 120.40 122.75 1pu1 s VAL 52 Ca -0.01 -0.17 0.02 0.00 -2.93 0.00 0.00 61.98 58.88 1pu1 s VAL 52 Cb -0.05 -0.35 -0.02 0.00 -1.53 0.00 0.00 36.38 34.43 1pu1 s VAL 52 CO -0.00 0.13 -0.06 -0.62 -3.33 0.00 0.00 175.10 171.21 1pu1 s ASP 53 N 0.10 0.64 -0.13 3.54 2.15 0.26 -5.00 116.67 118.23 1pu1 s ASP 53 Ca -0.01 -0.37 -0.01 0.00 0.43 0.00 0.00 52.55 52.59 1pu1 s ASP 53 Cb -0.04 0.01 0.04 0.00 -0.30 0.00 0.00 42.92 42.62 1pu1 s ASP 53 CO -0.00 -0.12 -0.03 -0.63 -0.17 0.00 0.00 175.17 174.22 1pu1 s ILE 54 N -0.92 0.77 -0.16 4.11 1.01 -1.26 -0.80 121.20 123.96 1pu1 s ILE 54 Ca -0.06 -0.29 0.00 0.00 0.00 0.00 0.00 60.65 60.29 1pu1 s ILE 54 Cb -0.07 -0.95 -0.00 0.00 0.01 0.00 0.00 42.46 41.45 1pu1 s ILE 54 CO 0.00 0.18 -0.15 -0.55 0.00 0.00 0.00 174.94 174.43 1pu1 s SER 55 N 1.79 3.68 0.01 3.58 0.15 0.17 -5.01 113.70 118.08 1pu1 s SER 55 Ca 0.03 -0.47 0.04 0.00 0.70 0.00 0.00 55.95 56.25 1pu1 s SER 55 Cb -0.14 -1.57 -0.01 0.00 -1.71 0.00 0.00 66.02 62.59 1pu1 s SER 55 CO -0.07 0.08 -0.12 0.00 1.20 0.00 0.00 173.24 174.33 1pu1 s ALA 56 N 0.86 0.98 0.05 5.45 0.00 -1.26 -0.45 121.76 127.38 1pu1 s ALA 56 Ca -0.04 -0.58 0.04 0.00 0.00 0.00 0.00 51.96 51.38 1pu1 s ALA 56 Cb -0.15 -0.21 -0.02 0.00 0.00 0.00 0.00 23.12 22.73 1pu1 s ALA 56 CO -0.01 0.22 -0.13 -1.21 0.00 0.00 0.00 175.76 174.63 1pu1 s GLU 57 N -0.53 0.81 -0.28 0.00 0.41 0.90 -4.99 118.70 115.01 1pu1 s GLU 57 Ca 0.03 -0.80 0.01 0.00 -0.41 0.00 0.00 54.97 53.80 1pu1 s GLU 57 Cb -0.05 -0.79 0.08 0.00 -1.78 0.00 0.00 34.13 31.59 1pu1 s GLU 57 CO 0.00 0.19 0.02 -0.51 -0.49 0.00 0.00 175.26 174.47 1pu1 s LEU 58 N -1.36 2.92 -0.30 1.80 2.01 -1.26 -2.25 118.68 120.25 1pu1 s LEU 58 Ca -0.01 -1.54 -0.10 0.00 0.01 0.00 0.00 54.13 52.49 1pu1 s LEU 58 Cb -0.09 -1.15 -0.02 0.00 0.01 0.00 0.00 46.19 44.94 1pu1 s LEU 58 CO 0.01 -0.33 0.16 -0.31 1.01 0.00 0.00 176.35 176.89 1pu1 s TYR 59 N 1.37 3.17 0.14 0.29 2.02 -0.23 -5.02 117.35 119.10 1pu1 s TYR 59 Ca 0.03 -0.34 0.10 0.00 -0.37 0.00 0.00 57.07 56.50 1pu1 s TYR 59 Cb -0.18 -2.35 -0.04 0.00 -0.40 0.00 0.00 41.96 38.98 1pu1 s TYR 59 CO -0.13 -0.36 -0.23 -0.51 -1.57 0.00 0.00 175.55 172.76 1pu1 s LEU 60 N 1.66 2.36 0.50 -1.29 1.43 -1.26 0.07 118.68 122.15 1pu1 s LEU 60 Ca 0.06 -0.77 -0.22 0.00 -1.03 0.00 0.00 54.13 52.16 1pu1 s LEU 60 Cb -0.16 -1.04 -0.06 0.00 0.03 0.00 0.00 46.19 44.96 1pu1 s LEU 60 CO 0.07 0.09 1.22 -0.62 0.23 0.00 0.00 176.35 177.35 1pu1 s ASP 61 N -2.25 5.80 0.05 2.29 2.15 0.13 -4.70 116.67 120.15 1pu1 s ASP 61 Ca 0.13 2.44 0.11 0.00 0.43 0.00 0.00 52.55 55.66 1pu1 s ASP 61 Cb -0.09 -2.61 0.49 0.00 -0.30 0.00 0.00 42.92 40.41 1pu1 s ASP 61 CO 0.06 -1.18 1.35 -0.62 -0.17 0.00 0.00 175.17 174.61 1pu1 n GLU 62 N -0.78 0.03 -0.00 4.34 -0.58 -1.26 -1.08 120.64 121.31 1pu1 n GLU 62 Ca 0.09 0.37 0.10 0.00 -0.42 0.00 0.00 57.16 57.30 1pu1 n GLU 62 Cb 0.47 -1.57 0.08 0.00 -0.57 0.00 0.00 31.44 29.86 1pu1 n GLU 62 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 1pu1 n LEU 63 N -1.63 2.61 -4.83 -4.62 4.32 -1.26 -5.03 117.00 106.57 1pu1 n LEU 63 Ca 0.02 -1.01 -0.29 0.00 -0.02 0.00 0.00 56.01 54.71 1pu1 n LEU 63 Cb 0.11 -0.00 0.12 0.00 -1.62 0.00 0.00 43.42 42.02 1pu1 n LEU 63 CO 0.09 0.45 0.74 -0.94 -1.22 0.00 0.00 177.39 176.52 1pu1 s SER 64 N -1.59 3.93 -0.29 -1.43 1.04 -0.24 -5.10 113.70 110.02 1pu1 s SER 64 Ca 0.23 0.91 0.01 0.00 0.48 0.00 0.00 55.95 57.58 1pu1 s SER 64 Cb 0.16 -1.47 0.19 0.00 0.10 0.00 0.00 66.02 65.00 1pu1 s SER 64 CO 0.24 -2.28 0.56 -0.62 0.98 0.00 0.00 173.24 172.12 1pu1 s ASP 65 N -4.22 -1.17 0.34 7.02 2.15 -1.26 -5.00 116.67 114.52 1pu1 s ASP 65 Ca 0.63 0.52 0.03 0.00 0.43 0.00 0.00 52.55 54.16 1pu1 s ASP 65 Cb -0.13 1.95 -0.04 0.00 -0.30 0.00 0.00 42.92 44.39 1pu1 s ASP 65 CO 0.52 -0.28 0.11 0.00 -0.17 0.00 0.00 175.17 175.35 1pu1 s ALA 66 N 2.80 2.39 0.14 3.66 0.00 -1.26 -5.15 121.76 124.33 1pu1 s ALA 66 Ca 0.16 -1.67 -0.24 0.00 0.00 0.00 0.00 51.96 50.22 1pu1 s ALA 66 Cb -0.13 0.86 -0.08 0.00 0.00 0.00 0.00 23.12 23.77 1pu1 s ALA 66 CO -0.23 -0.38 0.73 -0.51 0.00 0.00 0.00 175.76 175.37 1pu1 s ASP 67 N -3.48 7.31 0.00 0.00 1.11 -1.26 -4.93 116.67 115.41 1pu1 s ASP 67 Ca 0.32 1.55 -0.04 0.00 0.18 0.00 0.00 52.55 54.56 1pu1 s ASP 67 Cb 0.06 -2.47 -0.18 0.00 1.07 0.00 0.00 42.92 41.40 1pu1 s ASP 67 CO 0.15 0.22 2.70 -0.81 1.18 0.00 0.00 175.17 178.61 1pu1 n PRO 68 N 1.68 1.42 0.00 8.23 -0.04 -1.26 -1.92 135.00 143.11 1pu1 n PRO 68 Ca -0.07 -0.66 0.00 0.00 -0.04 0.00 0.00 63.50 62.73 1pu1 n PRO 68 Cb 0.49 -1.78 0.00 0.00 -0.04 0.00 0.00 33.50 32.17 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 2.50 0.00 0.32 0.55 0.00 -1.26 -5.03 105.19 102.27 1pu1 n GLY 69 Ca 0.29 0.00 0.21 0.00 0.00 0.00 0.00 46.02 46.51 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 0.05 0.05 -0.61 2.10 -1.78 0.03 117.51 117.35 1pu1 h ILE 70 Ca 0.00 -0.17 -0.28 0.00 1.08 0.00 0.00 64.86 65.49 1pu1 h ILE 70 Cb 0.00 1.16 -0.03 0.00 -1.09 0.00 0.00 36.82 36.86 1pu1 h ILE 70 CO 0.00 0.01 -1.52 1.62 -1.08 0.00 0.00 178.15 177.18 1pu1 h VAL 71 N 0.00 1.12 -0.61 2.19 3.04 -1.96 -3.18 116.25 116.86 1pu1 h VAL 71 Ca -0.00 -2.86 0.00 0.00 -1.01 0.00 0.00 66.70 62.83 1pu1 h VAL 71 Cb 0.16 2.63 -0.03 0.00 -2.01 0.00 0.00 31.29 32.04 1pu1 h VAL 71 CO 0.00 0.74 0.39 -0.78 -1.01 0.00 0.00 177.57 176.90 1pu1 h ASP 72 N 0.03 0.70 -0.72 3.17 3.58 -1.43 -0.25 116.42 121.50 1pu1 h ASP 72 Ca -0.22 -0.02 -0.05 0.00 0.42 0.00 0.00 57.03 57.15 1pu1 h ASP 72 Cb 1.96 -0.18 -0.03 0.00 1.72 0.00 0.00 39.33 42.81 1pu1 h ASP 72 CO 0.12 0.52 0.26 -0.33 -2.88 0.00 0.00 179.24 176.93 1pu1 h GLU 73 N 0.83 1.10 -0.31 0.28 5.08 -1.41 -1.15 114.58 119.00 1pu1 h GLU 73 Ca 0.22 -0.22 -0.08 0.00 -1.00 0.00 0.00 59.36 58.28 1pu1 h GLU 73 Cb -0.07 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 29.00 1pu1 h GLU 73 CO -0.05 0.92 -0.13 0.00 -1.00 0.00 0.00 179.01 178.76 1pu1 h ALA 74 N 1.12 0.43 -0.22 3.43 0.00 -1.10 0.85 119.26 123.77 1pu1 h ALA 74 Ca 0.24 -0.32 -0.19 0.00 0.00 0.00 0.00 54.91 54.64 1pu1 h ALA 74 Cb 0.26 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1pu1 h ALA 74 CO -0.01 0.31 -0.60 0.28 0.00 0.00 0.00 179.25 179.22 1pu1 h VAL 75 N 0.39 1.29 -0.74 0.00 2.07 -1.09 -0.49 116.25 117.67 1pu1 h VAL 75 Ca 0.07 -1.80 0.03 0.00 0.82 0.00 0.00 66.70 65.82 1pu1 h VAL 75 Cb 0.64 1.82 -0.05 0.00 -1.52 0.00 0.00 31.29 32.19 1pu1 h VAL 75 CO 0.04 0.58 0.47 -0.78 0.02 0.00 0.00 177.57 177.90 1pu1 h ASP 76 N 0.54 0.78 -0.80 0.57 3.58 -1.22 0.71 116.42 120.58 1pu1 h ASP 76 Ca -0.01 -0.00 -0.05 0.00 0.42 0.00 0.00 57.03 57.39 1pu1 h ASP 76 Cb 1.22 -0.17 -0.04 0.00 1.72 0.00 0.00 39.33 42.07 1pu1 h ASP 76 CO 0.13 0.54 0.32 0.00 -2.88 0.00 0.00 179.24 177.34 1pu1 h ALA 77 N 1.31 1.04 -0.43 -0.78 0.00 -0.69 0.33 119.26 120.04 1pu1 h ALA 77 Ca 0.30 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 54.99 1pu1 h ALA 77 Cb 0.01 -0.31 -0.02 0.00 0.00 0.00 0.00 17.79 17.47 1pu1 h ALA 77 CO -0.11 0.66 0.19 0.00 0.00 0.00 0.00 179.25 180.00 1pu1 h ALA 78 N 1.17 0.56 -0.62 0.00 0.00 -0.48 0.20 119.26 120.08 1pu1 h ALA 78 Ca 0.27 -0.13 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 1pu1 h ALA 78 Cb 0.22 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 1pu1 h ALA 78 CO -0.02 0.14 0.34 1.88 0.00 0.00 0.00 179.25 181.59 1pu1 h TYR 79 N 0.56 0.86 -0.14 0.00 0.05 -0.55 0.39 116.97 118.13 1pu1 h TYR 79 Ca 0.15 -0.02 -0.17 0.00 0.05 0.00 0.00 58.73 58.73 1pu1 h TYR 79 Cb 0.15 -0.27 -0.00 0.00 1.01 0.00 0.00 36.73 37.62 1pu1 h TYR 79 CO -0.00 0.62 -0.63 0.00 -1.05 0.00 0.00 178.16 177.09 1pu1 h ARG 80 N 0.85 0.51 -0.53 4.88 3.08 -0.85 -2.18 114.38 120.14 1pu1 h ARG 80 Ca 0.22 -0.36 -0.03 0.00 0.07 0.00 0.00 59.98 59.88 1pu1 h ARG 80 Cb 0.05 0.06 -0.02 0.00 0.08 0.00 0.00 29.97 30.13 1pu1 h ARG 80 CO -0.03 0.98 0.22 1.03 -1.07 0.00 0.00 179.97 181.10 1pu1 h SER 81 N 0.38 0.72 -0.15 7.04 0.87 -0.45 -1.38 113.55 120.58 1pu1 h SER 81 Ca -0.01 -0.16 -0.02 0.00 -1.23 0.00 0.00 61.79 60.37 1pu1 h SER 81 Cb 1.19 -0.19 -0.01 0.00 -0.44 0.00 0.00 62.40 62.96 1pu1 h SER 81 CO 0.12 0.68 0.00 0.25 -0.53 0.00 0.00 176.83 177.35 1pu1 h LEU 82 N 0.72 0.25 -0.73 2.23 5.85 -0.79 0.15 115.31 122.99 1pu1 h LEU 82 Ca 0.18 -0.31 -0.11 0.00 0.84 0.00 0.00 57.88 58.48 1pu1 h LEU 82 Cb 0.18 -0.07 -0.02 0.00 0.37 0.00 0.00 40.66 41.12 1pu1 h LEU 82 CO -0.02 0.50 -0.54 -0.08 -0.34 0.00 0.00 178.44 177.96 1pu1 h GLU 83 N 0.00 0.00 0.02 1.25 4.57 -1.41 0.44 114.58 119.45 1pu1 h GLU 83 Ca 0.04 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.22 1pu1 h GLU 83 Cb 0.37 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.96 1pu1 h GLU 83 CO 0.01 0.54 -0.01 0.77 -1.18 0.00 0.00 179.01 179.14 1pu1 h SER 84 N 0.00 -0.02 -0.61 1.04 0.02 -1.13 -2.99 113.55 109.86 1pu1 h SER 84 Ca -0.01 -0.19 -0.00 0.00 -0.84 0.00 0.00 61.79 60.75 1pu1 h SER 84 Cb 1.08 0.01 -0.03 0.00 0.14 0.00 0.00 62.40 63.60 1pu1 h SER 84 CO 0.07 0.18 0.37 0.15 -1.14 0.00 0.00 176.83 176.47 1pu1 h PHE 85 N -0.22 0.81 0.00 3.45 3.04 -0.32 -0.90 116.94 122.80 1pu1 h PHE 85 Ca -0.00 0.00 0.00 0.00 3.98 0.00 0.00 57.97 61.95 1pu1 h PHE 85 Cb 0.21 -0.27 0.00 0.00 2.56 0.00 0.00 35.95 38.45 1pu1 h PHE 85 CO -0.01 0.54 0.00 1.28 -2.02 0.00 0.00 178.31 178.11 1pu1 n LEU 86 N -4.41 0.00 0.22 0.59 7.99 0.11 -2.59 117.00 118.91 1pu1 n LEU 86 Ca 0.06 0.44 0.15 0.00 -0.01 0.00 0.00 56.01 56.65 1pu1 n LEU 86 Cb 0.07 -0.44 0.79 0.00 -0.11 0.00 0.00 43.42 43.73 1pu1 n LEU 86 CO 0.37 -0.27 0.94 -2.24 -1.51 0.00 0.00 177.39 174.68 1pu1 h ASP 87 N 0.00 0.00 0.12 -1.43 2.03 -1.01 0.18 116.42 116.31 1pu1 h ASP 87 Ca 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 1pu1 h ASP 87 Cb 0.17 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.67 1pu1 h ASP 87 CO 0.00 0.00 -0.14 0.61 -1.03 0.00 0.00 179.24 178.68 1pu1 n GLY 88 N -1.23 -0.30 0.00 7.15 0.00 -1.07 -4.45 105.19 105.29 1pu1 n GLY 88 Ca -0.02 -0.43 0.00 0.00 0.00 0.00 0.00 46.02 45.57 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 -0.23 0.00 -0.30 1.61 3.72 -0.02 -4.96 117.46 117.27 1pu1 n PHE 89 Ca 0.15 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.55 1pu1 n PHE 89 Cb 0.36 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.90 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 1.19 0.00 -1.08 1.74 0.42 -5.10 116.66 113.83 1pu1 n ARG 90 Ca 0.00 -0.10 0.00 0.00 -0.77 0.00 0.00 57.85 56.98 1pu1 n ARG 90 Cb 0.00 -0.45 0.00 0.00 -1.02 0.00 0.00 32.46 30.99 1pu1 n ARG 90 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20