#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 -7.51 -4.43 6.12 7.64 -1.26 -5.03 113.62 109.14 1pu1 n SER 2 Ca 0.00 1.09 -0.29 0.00 1.01 0.00 0.00 58.87 60.68 1pu1 n SER 2 Cb 0.00 -4.99 0.24 0.00 -1.01 0.00 0.00 64.21 58.44 1pu1 n SER 2 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pu1 n LEU 3 N 0.38 -1.55 0.00 -3.43 -0.00 -1.26 -5.10 117.00 106.05 1pu1 n LEU 3 Ca 0.03 -0.14 0.00 0.00 -0.00 0.00 0.00 56.01 55.90 1pu1 n LEU 3 Cb 0.12 -1.20 0.00 0.00 -0.00 0.00 0.00 43.42 42.33 1pu1 n LEU 3 CO 0.42 -3.25 0.00 0.54 -0.00 0.00 0.00 177.39 175.10 1pu1 n ARG 4 N -4.36 3.41 -1.86 1.47 3.00 -1.26 -5.07 116.66 111.99 1pu1 n ARG 4 Ca 0.03 0.00 -0.42 0.00 -0.01 0.00 0.00 57.85 57.45 1pu1 n ARG 4 Cb 0.55 0.00 -0.03 0.00 0.00 0.00 0.00 32.46 32.99 1pu1 n ARG 4 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.63 177.78 1pu1 s LYS 5 N 2.50 4.18 -0.33 5.56 3.01 -1.26 -4.92 119.74 128.48 1pu1 s LYS 5 Ca 0.00 2.46 -0.29 0.00 -1.01 0.00 0.00 55.97 57.13 1pu1 s LYS 5 Cb 0.00 -3.10 0.00 0.00 -1.01 0.00 0.00 37.83 33.72 1pu1 s LYS 5 CO 0.00 -0.62 1.39 -0.51 0.51 0.00 0.00 175.35 176.12 1pu1 s LEU 6 N 0.56 3.77 0.30 3.17 1.02 -1.26 -4.72 118.68 121.53 1pu1 s LEU 6 Ca 0.68 1.13 -0.06 0.00 0.02 0.00 0.00 54.13 55.90 1pu1 s LEU 6 Cb -0.46 -3.54 0.00 0.00 0.02 0.00 0.00 46.19 42.21 1pu1 s LEU 6 CO 0.37 -1.24 0.47 0.28 0.02 0.00 0.00 176.35 176.25 1pu1 s THR 7 N 4.90 0.00 0.00 5.49 -1.32 -1.26 -4.96 115.64 118.50 1pu1 s THR 7 Ca 0.61 -1.53 -0.00 0.00 -1.21 0.00 0.00 61.69 59.55 1pu1 s THR 7 Cb -0.17 -2.51 -0.00 0.00 -1.51 0.00 0.00 72.50 68.31 1pu1 s THR 7 CO 0.27 0.00 0.26 -0.62 -2.21 0.00 0.00 174.62 172.33 1pu1 n GLU 8 N -0.48 0.11 0.19 7.08 4.71 -1.26 -0.87 120.64 130.12 1pu1 n GLU 8 Ca -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 57.16 57.13 1pu1 n GLU 8 Cb 0.62 -1.46 0.00 0.00 -1.01 0.00 0.00 31.44 29.58 1pu1 n GLU 8 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 1pu1 n GLY 9 N 2.07 -1.24 0.22 0.62 0.00 -1.26 -4.79 105.19 100.81 1pu1 n GLY 9 Ca 0.00 0.22 -0.08 0.00 0.00 0.00 0.00 46.02 46.17 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 0.62 -0.49 1.61 5.19 -1.75 0.11 116.42 121.72 1pu1 h ASP 10 Ca 0.00 -0.11 -0.10 0.00 -0.62 0.00 0.00 57.03 56.20 1pu1 h ASP 10 Cb 0.00 -0.16 -0.02 0.00 0.18 0.00 0.00 39.33 39.33 1pu1 h ASP 10 CO 0.00 0.56 -0.09 -0.07 -3.12 0.00 0.00 179.24 176.52 1pu1 h LEU 11 N 0.64 0.92 -0.62 1.55 3.38 -1.36 -2.34 115.31 117.50 1pu1 h LEU 11 Ca 0.17 -0.35 -0.14 0.00 0.09 0.00 0.00 57.88 57.65 1pu1 h LEU 11 Cb 0.09 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.58 1pu1 h LEU 11 CO -0.02 1.05 -0.46 -0.78 0.09 0.00 0.00 178.44 178.32 1pu1 h ASP 12 N 0.78 0.59 -0.76 -0.43 3.58 -1.71 -0.02 116.42 118.46 1pu1 h ASP 12 Ca 0.13 -0.28 0.09 0.00 0.42 0.00 0.00 57.03 57.39 1pu1 h ASP 12 Cb 0.63 -0.17 -0.07 0.00 1.72 0.00 0.00 39.33 41.44 1pu1 h ASP 12 CO 0.04 0.97 0.40 -0.08 -2.88 0.00 0.00 179.24 177.69 1pu1 h GLU 13 N 0.44 0.66 -0.50 0.28 4.81 -0.69 0.23 114.58 119.81 1pu1 h GLU 13 Ca 0.03 -0.04 -0.06 0.00 -0.13 0.00 0.00 59.36 59.16 1pu1 h GLU 13 Cb 0.98 -0.15 -0.02 0.00 0.63 0.00 0.00 28.75 30.19 1pu1 h GLU 13 CO 0.09 0.44 0.08 0.82 -0.73 0.00 0.00 179.01 179.71 1pu1 h ILE 14 N 0.68 1.25 -0.70 2.32 2.04 -1.24 0.58 117.51 122.43 1pu1 h ILE 14 Ca 0.37 -0.93 0.03 0.00 1.00 0.00 0.00 64.86 65.33 1pu1 h ILE 14 Cb 0.37 0.88 -0.04 0.00 -0.74 0.00 0.00 36.82 37.29 1pu1 h ILE 14 CO -0.26 0.33 0.44 0.77 0.00 0.00 0.00 178.15 179.43 1pu1 h SER 15 N 0.71 0.72 -0.33 1.72 4.64 -0.16 -0.23 113.55 120.63 1pu1 h SER 15 Ca 0.15 -0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.40 1pu1 h SER 15 Cb 0.40 -0.16 -0.01 0.00 -0.31 0.00 0.00 62.40 62.32 1pu1 h SER 15 CO 0.01 0.50 -0.09 -1.28 -0.87 0.00 0.00 176.83 175.10 1pu1 h SER 16 N 0.86 0.64 -0.75 4.97 0.87 -0.48 0.05 113.55 119.72 1pu1 h SER 16 Ca 0.28 -0.37 0.01 0.00 -1.23 0.00 0.00 61.79 60.48 1pu1 h SER 16 Cb 0.01 -0.18 -0.04 0.00 -0.44 0.00 0.00 62.40 61.76 1pu1 h SER 16 CO -0.11 0.87 0.49 0.15 -0.53 0.00 0.00 176.83 177.70 1pu1 h PHE 17 N 0.41 0.93 -0.24 2.24 3.57 -0.56 0.83 116.94 124.12 1pu1 h PHE 17 Ca 0.08 0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.53 1pu1 h PHE 17 Cb 0.59 -0.31 -0.01 0.00 2.79 0.00 0.00 35.95 39.01 1pu1 h PHE 17 CO 0.05 0.58 -0.13 -0.07 -2.23 0.00 0.00 178.31 176.51 1pu1 h LEU 18 N 1.00 0.54 -0.15 0.59 3.38 -0.94 0.11 115.31 119.84 1pu1 h LEU 18 Ca 0.28 -0.42 0.02 0.00 0.09 0.00 0.00 57.88 57.85 1pu1 h LEU 18 Cb -0.09 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.49 1pu1 h LEU 18 CO -0.07 0.84 0.04 -0.74 0.09 0.00 0.00 178.44 178.60 1pu1 h HIS 19 N 0.24 0.07 -0.91 1.13 2.76 -0.75 -1.93 115.15 115.76 1pu1 h HIS 19 Ca 0.05 0.01 -0.00 0.00 -2.20 0.00 0.00 60.37 58.23 1pu1 h HIS 19 Cb 0.64 -0.01 -0.04 0.00 1.55 0.00 0.00 27.41 29.55 1pu1 h HIS 19 CO 0.06 0.03 0.56 -0.91 -1.30 0.00 0.00 177.93 176.37 1pu1 h ASN 20 N 0.10 1.08 -0.68 3.26 4.21 -0.83 0.68 115.58 123.40 1pu1 h ASN 20 Ca 0.06 -0.06 -0.01 0.00 1.21 0.00 0.00 56.30 57.51 1pu1 h ASN 20 Cb 0.05 -0.27 -0.03 0.00 -1.12 0.00 0.00 38.32 36.94 1pu1 h ASN 20 CO -0.08 0.82 0.40 0.74 -1.29 0.00 0.00 177.43 178.03 1pu1 h THR 21 N 1.25 1.20 -0.09 2.81 2.02 -0.38 0.23 112.91 119.94 1pu1 h THR 21 Ca 0.33 -0.45 -0.05 0.00 0.77 0.00 0.00 66.41 67.01 1pu1 h THR 21 Cb -0.07 0.27 -0.00 0.00 -1.74 0.00 0.00 68.15 66.61 1pu1 h THR 21 CO -0.06 0.21 -0.12 0.40 0.37 0.00 0.00 175.52 176.31 1pu1 h ILE 22 N 0.93 1.38 -0.18 3.11 2.04 -1.23 -2.63 117.51 120.93 1pu1 h ILE 22 Ca 0.24 -1.34 -0.00 0.00 1.00 0.00 0.00 64.86 64.77 1pu1 h ILE 22 Cb -0.01 2.04 -0.01 0.00 -0.74 0.00 0.00 36.82 38.10 1pu1 h ILE 22 CO -0.04 0.38 0.11 -1.28 0.00 0.00 0.00 178.15 177.31 1pu1 h SER 23 N -0.18 0.21 -0.01 1.72 0.87 -0.36 0.24 113.55 116.04 1pu1 h SER 23 Ca 0.01 -0.04 -0.08 0.00 -1.23 0.00 0.00 61.79 60.44 1pu1 h SER 23 Cb 0.67 -0.05 -0.01 0.00 -0.44 0.00 0.00 62.40 62.56 1pu1 h SER 23 CO 0.03 0.19 -0.23 0.44 -0.53 0.00 0.00 176.83 176.73 1pu1 h ASP 24 N 0.21 0.39 -0.34 6.23 3.32 -0.70 0.14 116.42 125.67 1pu1 h ASP 24 Ca 0.06 -0.12 -0.01 0.00 0.02 0.00 0.00 57.03 56.98 1pu1 h ASP 24 Cb 0.02 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.45 1pu1 h ASP 24 CO -0.01 0.63 0.16 0.15 -1.72 0.00 0.00 179.24 178.44 1pu1 h PHE 25 N 0.36 0.50 0.00 4.55 3.04 -1.05 -2.29 116.94 122.05 1pu1 h PHE 25 Ca 0.06 -0.03 -0.00 0.00 3.98 0.00 0.00 57.97 61.98 1pu1 h PHE 25 Cb 0.60 -0.15 0.00 0.00 2.56 0.00 0.00 35.95 38.95 1pu1 h PHE 25 CO 0.02 0.45 -0.00 0.82 -2.02 0.00 0.00 178.31 177.57 1pu1 h ILE 26 N 0.41 1.14 0.00 1.41 2.04 -0.58 -1.14 117.51 120.80 1pu1 h ILE 26 Ca 0.12 -0.43 0.00 0.00 1.00 0.00 0.00 64.86 65.55 1pu1 h ILE 26 Cb 0.14 1.43 0.00 0.00 -0.74 0.00 0.00 36.82 37.65 1pu1 h ILE 26 CO -0.01 0.11 0.05 -0.07 0.00 0.00 0.00 178.15 178.22 1pu1 h LEU 27 N -0.18 0.00 -2.86 1.44 -0.00 -0.72 0.20 115.31 113.19 1pu1 h LEU 27 Ca -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.88 1pu1 h LEU 27 Cb 0.18 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 40.84 1pu1 h LEU 27 CO 0.00 0.00 0.00 0.29 -0.00 0.00 0.00 178.44 178.73 1pu1 n LYS 28 N -2.89 2.81 -0.04 1.13 5.02 -0.86 -4.56 118.16 118.77 1pu1 n LYS 28 Ca -0.03 -1.91 -0.05 0.00 -2.02 0.00 0.00 58.31 54.30 1pu1 n LYS 28 Cb 0.11 -1.21 -0.04 0.00 -0.02 0.00 0.00 35.03 33.87 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 0.31 0.54 -3.90 1.97 3.00 -0.05 -5.04 116.66 113.49 1pu1 n ARG 29 Ca 0.09 0.04 -0.11 0.00 -0.01 0.00 0.00 57.85 57.86 1pu1 n ARG 29 Cb 0.38 -1.16 -0.11 0.00 0.00 0.00 0.00 32.46 31.57 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 -2.16 0.07 0.15 1.55 1.01 0.49 -5.07 120.40 116.44 1pu1 s VAL 30 Ca -0.10 -0.55 -0.30 0.00 0.00 0.00 0.00 61.98 61.03 1pu1 s VAL 30 Cb 0.03 -0.26 -0.07 0.00 0.00 0.00 0.00 36.38 36.08 1pu1 s VAL 30 CO 0.20 -0.30 0.96 -0.55 0.00 0.00 0.00 175.10 175.41 1pu1 s SER 31 N -0.94 7.54 0.60 3.32 0.15 -1.26 -4.18 113.70 118.93 1pu1 s SER 31 Ca -0.10 1.85 0.29 0.00 0.70 0.00 0.00 55.95 58.69 1pu1 s SER 31 Cb -0.06 -2.60 1.50 0.00 -1.71 0.00 0.00 66.02 63.15 1pu1 s SER 31 CO 0.00 -0.00 1.91 0.00 1.20 0.00 0.00 173.24 176.34 1pu1 h ALA 32 N 5.12 2.01 0.00 5.45 0.00 -1.90 0.62 119.26 130.56 1pu1 h ALA 32 Ca -0.44 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.43 1pu1 h ALA 32 Cb 1.21 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.02 1pu1 h ALA 32 CO 0.71 -0.62 -0.15 -0.22 0.00 0.00 0.00 179.25 178.96 1pu1 h LYS 33 N 0.00 0.00 -0.07 0.00 3.64 -2.01 -3.28 116.57 114.85 1pu1 h LYS 33 Ca 0.17 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.55 1pu1 h LYS 33 Cb 1.05 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.87 1pu1 h LYS 33 CO -0.00 0.15 0.00 -0.85 -2.27 0.00 0.00 179.45 176.48 1pu1 n GLU 34 N -3.30 0.82 -3.63 1.90 0.28 0.13 -4.93 120.64 111.92 1pu1 n GLU 34 Ca 0.00 -1.19 -0.37 0.00 -0.16 0.00 0.00 57.16 55.45 1pu1 n GLU 34 Cb 0.39 -1.15 -0.09 0.00 1.43 0.00 0.00 31.44 32.02 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 -0.71 5.34 -0.04 3.84 1.01 -0.73 -0.25 121.20 129.66 1pu1 s ILE 35 Ca 0.10 0.26 -0.23 0.00 0.00 0.00 0.00 60.65 60.78 1pu1 s ILE 35 Cb 0.07 -3.53 -0.17 0.00 0.01 0.00 0.00 42.46 38.83 1pu1 s ILE 35 CO 0.09 0.35 1.02 0.58 0.00 0.00 0.00 174.94 176.98 1pu1 h VAL 36 N 4.97 0.97 -2.71 2.92 2.07 -0.56 -3.46 116.25 120.45 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 1.58 -0.03 0.00 -1.52 0.00 0.00 31.29 32.49 1pu1 h VAL 36 CO 0.68 0.23 0.43 -0.62 0.02 0.00 0.00 177.57 178.31 1pu1 s ASP 37 N -5.47 -0.04 -0.05 0.57 -1.08 -1.03 -5.04 116.67 104.53 1pu1 s ASP 37 Ca -0.14 -0.81 0.01 0.00 -0.52 0.00 0.00 52.55 51.09 1pu1 s ASP 37 Cb 0.01 0.64 0.02 0.00 -1.46 0.00 0.00 42.92 42.13 1pu1 s ASP 37 CO 0.54 -1.26 -0.05 0.27 0.52 0.00 0.00 175.17 175.18 1pu1 s ILE 38 N -2.49 0.57 -0.28 4.11 -4.36 -1.26 -0.96 121.20 116.54 1pu1 s ILE 38 Ca 0.17 -0.15 -0.14 0.00 -0.26 0.00 0.00 60.65 60.28 1pu1 s ILE 38 Cb -0.04 -0.59 -0.04 0.00 1.25 0.00 0.00 42.46 43.04 1pu1 s ILE 38 CO 0.07 0.23 0.31 -1.81 0.24 0.00 0.00 174.94 173.98 1pu1 s ASP 39 N 0.90 6.17 -0.10 4.36 1.01 -0.69 -4.98 116.67 123.34 1pu1 s ASP 39 Ca -0.11 0.16 -0.00 0.00 0.71 0.00 0.00 52.55 53.30 1pu1 s ASP 39 Cb -0.14 -2.18 0.02 0.00 1.01 0.00 0.00 42.92 41.63 1pu1 s ASP 39 CO 0.00 -0.14 -0.06 -0.63 0.21 0.00 0.00 175.17 174.55 1pu1 s ILE 40 N 1.96 0.85 -0.20 0.77 1.01 -1.26 -0.10 121.20 124.23 1pu1 s ILE 40 Ca 0.12 -0.19 0.01 0.00 0.00 0.00 0.00 60.65 60.59 1pu1 s ILE 40 Cb -0.16 -0.90 0.03 0.00 0.01 0.00 0.00 42.46 41.44 1pu1 s ILE 40 CO 0.10 0.33 -0.18 -0.89 0.00 0.00 0.00 174.94 174.31 1pu1 s THR 41 N 1.67 2.13 -0.20 2.92 2.01 0.33 -5.02 115.64 119.48 1pu1 s THR 41 Ca 0.03 -1.07 -0.02 0.00 0.31 0.00 0.00 61.69 60.94 1pu1 s THR 41 Cb -0.13 -1.97 0.00 0.00 0.01 0.00 0.00 72.50 70.42 1pu1 s THR 41 CO -0.06 0.42 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.48 1pu1 s VAL 42 N 1.26 2.76 -0.04 3.82 1.01 -1.26 -0.92 120.40 127.03 1pu1 s VAL 42 Ca 0.02 -0.70 0.06 0.00 0.00 0.00 0.00 61.98 61.36 1pu1 s VAL 42 Cb -0.15 -2.22 -0.02 0.00 0.00 0.00 0.00 36.38 34.00 1pu1 s VAL 42 CO -0.11 0.48 -0.21 -0.76 0.00 0.00 0.00 175.10 174.50 1pu1 s LEU 43 N 1.38 2.32 -0.01 3.92 1.02 0.12 -4.96 118.68 122.46 1pu1 s LEU 43 Ca 0.05 -0.37 0.01 0.00 0.02 0.00 0.00 54.13 53.84 1pu1 s LEU 43 Cb -0.14 -1.43 0.00 0.00 0.02 0.00 0.00 46.19 44.65 1pu1 s LEU 43 CO -0.08 0.32 -0.03 0.54 0.02 0.00 0.00 176.35 177.12 1pu1 s VAL 44 N -0.59 0.32 0.01 -1.59 0.11 -1.26 -0.16 120.40 117.23 1pu1 s VAL 44 Ca 0.09 -0.12 -0.15 0.00 -2.93 0.00 0.00 61.98 58.87 1pu1 s VAL 44 Cb -0.11 -0.30 0.02 0.00 -1.53 0.00 0.00 36.38 34.46 1pu1 s VAL 44 CO 0.00 0.11 0.31 -0.70 -3.33 0.00 0.00 175.10 171.50 1pu1 s GLU 45 N 0.19 0.74 -0.27 1.54 2.12 0.00 -5.01 118.70 118.01 1pu1 s GLU 45 Ca -0.02 -0.32 -0.04 0.00 0.36 0.00 0.00 54.97 54.96 1pu1 s GLU 45 Cb -0.05 0.32 0.09 0.00 0.26 0.00 0.00 34.13 34.76 1pu1 s GLU 45 CO -0.00 -0.22 0.12 -0.47 -0.54 0.00 0.00 175.26 174.15 1pu1 s TYR 46 N -1.85 0.47 -0.53 5.30 6.14 -1.26 -0.82 117.35 124.79 1pu1 s TYR 46 Ca -0.10 -0.89 0.04 0.00 0.64 0.00 0.00 57.07 56.77 1pu1 s TYR 46 Cb -0.03 -0.96 0.16 0.00 0.42 0.00 0.00 41.96 41.55 1pu1 s TYR 46 CO 0.01 -0.78 0.39 0.95 0.64 0.00 0.00 175.55 176.75 1pu1 s THR 47 N 2.05 1.48 0.00 4.34 -4.23 -1.26 -4.81 115.64 113.20 1pu1 s THR 47 Ca 0.08 -3.26 0.00 0.00 -1.18 0.00 0.00 61.69 57.32 1pu1 s THR 47 Cb -0.16 -1.99 0.00 0.00 1.34 0.00 0.00 72.50 71.69 1pu1 s THR 47 CO -0.31 -1.10 0.00 -0.67 -0.54 0.00 0.00 174.62 172.00 1pu1 n ASP 48 N 2.61 0.00 -4.20 3.99 2.03 -1.26 -4.82 116.55 114.90 1pu1 n ASP 48 Ca 0.23 0.00 -0.12 0.00 0.52 0.00 0.00 54.79 55.42 1pu1 n ASP 48 Cb 0.41 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 0.93 -0.07 -0.67 2.56 -1.26 -5.15 118.70 115.04 1pu1 s GLU 49 Ca 0.00 -1.38 -0.25 0.00 0.00 0.00 0.00 54.97 53.34 1pu1 s GLU 49 Cb 0.00 -0.39 -0.03 0.00 2.00 0.00 0.00 34.13 35.71 1pu1 s GLU 49 CO 0.00 0.02 0.77 -1.17 -0.56 0.00 0.00 175.26 174.33 1pu1 s LEU 50 N -3.07 4.30 0.03 2.70 2.96 -1.26 -4.31 118.68 120.03 1pu1 s LEU 50 Ca 0.14 1.27 0.02 0.00 -0.22 0.00 0.00 54.13 55.34 1pu1 s LEU 50 Cb 0.04 -3.20 -0.02 0.00 0.50 0.00 0.00 46.19 43.51 1pu1 s LEU 50 CO -0.02 -0.19 -0.07 -1.59 -1.32 0.00 0.00 176.35 173.15 1pu1 s LYS 51 N 1.06 0.51 -0.03 1.98 -2.85 -0.00 -5.00 119.74 115.41 1pu1 s LYS 51 Ca 0.40 -0.62 0.01 0.00 -1.00 0.00 0.00 55.97 54.77 1pu1 s LYS 51 Cb -0.18 -0.33 0.02 0.00 -2.06 0.00 0.00 37.83 35.27 1pu1 s LYS 51 CO 0.19 0.07 -0.03 0.54 0.10 0.00 0.00 175.35 176.22 1pu1 s VAL 52 N -1.06 0.36 -0.12 1.79 0.11 -1.26 -0.82 120.40 119.41 1pu1 s VAL 52 Ca -0.07 -0.08 0.02 0.00 -2.93 0.00 0.00 61.98 58.93 1pu1 s VAL 52 Cb -0.08 -0.38 -0.00 0.00 -1.53 0.00 0.00 36.38 34.38 1pu1 s VAL 52 CO 0.00 0.16 -0.20 -1.81 -3.33 0.00 0.00 175.10 169.92 1pu1 s ASP 53 N 0.61 3.41 -0.07 3.54 1.01 0.77 -5.00 116.67 120.94 1pu1 s ASP 53 Ca -0.07 -0.49 0.01 0.00 0.71 0.00 0.00 52.55 52.72 1pu1 s ASP 53 Cb -0.10 -1.49 0.02 0.00 1.01 0.00 0.00 42.92 42.36 1pu1 s ASP 53 CO -0.01 0.15 -0.09 -0.63 0.21 0.00 0.00 175.17 174.80 1pu1 s ILE 54 N 0.42 0.98 -0.03 0.77 1.01 -1.26 -0.70 121.20 122.38 1pu1 s ILE 54 Ca -0.14 -0.35 0.02 0.00 0.00 0.00 0.00 60.65 60.18 1pu1 s ILE 54 Cb -0.17 -0.94 0.01 0.00 0.01 0.00 0.00 42.46 41.37 1pu1 s ILE 54 CO 0.06 0.33 -0.09 -0.44 0.00 0.00 0.00 174.94 174.80 1pu1 s SER 55 N 0.99 1.27 0.04 3.58 0.01 -0.10 -5.02 113.70 114.47 1pu1 s SER 55 Ca -0.09 -0.20 0.04 0.00 1.31 0.00 0.00 55.95 57.01 1pu1 s SER 55 Cb -0.15 -0.43 -0.02 0.00 0.21 0.00 0.00 66.02 65.64 1pu1 s SER 55 CO 0.00 0.04 -0.13 0.00 0.41 0.00 0.00 173.24 173.57 1pu1 s ALA 56 N 0.37 1.04 0.01 1.44 0.00 -1.26 -0.51 121.76 122.85 1pu1 s ALA 56 Ca -0.06 -0.78 -0.01 0.00 0.00 0.00 0.00 51.96 51.11 1pu1 s ALA 56 Cb -0.11 -0.15 -0.01 0.00 0.00 0.00 0.00 23.12 22.86 1pu1 s ALA 56 CO 0.01 0.18 0.01 -2.00 0.00 0.00 0.00 175.76 173.96 1pu1 s GLU 57 N -1.13 0.26 -0.28 0.00 -6.30 0.86 -4.97 118.70 107.14 1pu1 s GLU 57 Ca 0.00 -0.42 0.00 0.00 -2.50 0.00 0.00 54.97 52.06 1pu1 s GLU 57 Cb -0.08 0.10 0.08 0.00 0.00 0.00 0.00 34.13 34.23 1pu1 s GLU 57 CO 0.01 -0.05 0.03 -1.17 0.02 0.00 0.00 175.26 174.11 1pu1 s LEU 58 N -1.07 2.72 -0.55 2.70 2.96 -1.26 -1.70 118.68 122.48 1pu1 s LEU 58 Ca -0.12 -1.51 -0.19 0.00 -0.22 0.00 0.00 54.13 52.09 1pu1 s LEU 58 Cb -0.07 -1.08 0.08 0.00 0.50 0.00 0.00 46.19 45.61 1pu1 s LEU 58 CO -0.00 -0.34 0.68 -0.31 -1.32 0.00 0.00 176.35 175.05 1pu1 s TYR 59 N 1.44 3.00 0.33 5.38 2.02 -0.13 -5.03 117.35 124.36 1pu1 s TYR 59 Ca 0.04 -0.71 -0.11 0.00 -0.37 0.00 0.00 57.07 55.92 1pu1 s TYR 59 Cb -0.18 -3.78 -0.07 0.00 -0.40 0.00 0.00 41.96 37.52 1pu1 s TYR 59 CO -0.14 -1.18 0.70 -0.51 -1.57 0.00 0.00 175.55 172.85 1pu1 s LEU 60 N 2.74 4.00 0.57 -1.29 1.43 -1.26 0.14 118.68 125.01 1pu1 s LEU 60 Ca 0.14 1.11 -0.21 0.00 -1.03 0.00 0.00 54.13 54.14 1pu1 s LEU 60 Cb -0.21 -3.93 -0.04 0.00 0.03 0.00 0.00 46.19 42.03 1pu1 s LEU 60 CO 0.10 -0.25 1.33 -0.67 0.23 0.00 0.00 176.35 177.09 1pu1 n ASP 61 N -0.70 2.51 -1.44 2.29 2.03 0.65 -4.62 116.55 117.27 1pu1 n ASP 61 Ca 0.02 0.94 0.00 0.00 0.52 0.00 0.00 54.79 56.27 1pu1 n ASP 61 Cb 0.53 -1.57 0.00 0.00 -0.72 0.00 0.00 41.12 39.37 1pu1 n ASP 61 CO 0.00 0.00 0.00 -1.84 -1.92 0.00 0.00 177.20 173.44 1pu1 n GLU 62 N -1.19 0.63 0.00 -0.67 0.28 -1.26 -2.57 120.64 115.86 1pu1 n GLU 62 Ca 0.12 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.12 1pu1 n GLU 62 Cb 0.45 -1.19 0.00 0.00 1.43 0.00 0.00 31.44 32.14 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 1.33 0.00 -4.90 -1.84 0.00 -1.26 -5.12 117.00 105.21 1pu1 n LEU 63 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 56.01 55.73 1pu1 n LEU 63 Cb 0.31 0.00 -0.00 0.00 0.00 0.00 0.00 43.42 43.73 1pu1 n LEU 63 CO 0.00 0.00 0.45 -0.44 0.00 0.00 0.00 177.39 177.40 1pu1 s SER 64 N -2.03 6.30 -0.34 1.96 0.01 -1.06 -5.09 113.70 113.45 1pu1 s SER 64 Ca 0.00 0.97 0.03 0.00 1.31 0.00 0.00 55.95 58.25 1pu1 s SER 64 Cb 0.00 -2.26 0.16 0.00 0.21 0.00 0.00 66.02 64.12 1pu1 s SER 64 CO 0.00 -0.56 0.39 -0.62 0.41 0.00 0.00 173.24 172.86 1pu1 s ASP 65 N -3.97 0.81 0.90 2.44 2.15 -1.26 -4.84 116.67 112.89 1pu1 s ASP 65 Ca 0.48 -1.03 -0.10 0.00 0.43 0.00 0.00 52.55 52.33 1pu1 s ASP 65 Cb -0.10 0.82 0.17 0.00 -0.30 0.00 0.00 42.92 43.51 1pu1 s ASP 65 CO 0.43 -0.30 1.01 0.00 -0.17 0.00 0.00 175.17 176.14 1pu1 n ALA 66 N 4.76 -0.84 -2.07 3.66 0.00 -1.26 -5.07 120.51 119.69 1pu1 n ALA 66 Ca 0.06 -1.48 -0.37 0.00 0.00 0.00 0.00 53.44 51.65 1pu1 n ALA 66 Cb 0.48 0.03 -0.06 0.00 0.00 0.00 0.00 19.45 19.89 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 -4.81 7.14 -0.97 0.00 1.11 -1.26 -4.93 116.67 112.96 1pu1 s ASP 67 Ca 0.60 1.48 -0.07 0.00 0.18 0.00 0.00 52.55 54.74 1pu1 s ASP 67 Cb -0.02 -2.44 -0.09 0.00 1.07 0.00 0.00 42.92 41.44 1pu1 s ASP 67 CO 0.41 0.08 2.46 -0.81 1.18 0.00 0.00 175.17 178.49 1pu1 n PRO 68 N 0.98 2.44 0.00 8.23 -0.04 -1.26 -1.94 135.00 143.41 1pu1 n PRO 68 Ca -0.03 -1.54 0.00 0.00 -0.04 0.00 0.00 63.50 61.88 1pu1 n PRO 68 Cb 0.50 -2.45 0.00 0.00 -0.04 0.00 0.00 33.50 31.51 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 3.53 0.00 0.37 0.55 0.00 -1.26 -5.05 105.19 103.33 1pu1 n GLY 69 Ca 0.52 0.00 0.19 0.00 0.00 0.00 0.00 46.02 46.73 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 0.30 0.02 -0.61 2.10 -1.78 0.46 117.51 118.00 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 0.67 0.00 0.00 -1.09 0.00 0.00 36.82 36.40 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 0.54 -0.79 2.19 2.07 -1.97 -3.11 116.25 115.18 1pu1 h VAL 71 Ca 0.14 -1.36 0.11 0.00 0.82 0.00 0.00 66.70 66.41 1pu1 h VAL 71 Cb 0.94 1.00 -0.05 0.00 -1.52 0.00 0.00 31.29 31.66 1pu1 h VAL 71 CO -0.00 0.18 0.51 -0.78 0.02 0.00 0.00 177.57 177.50 1pu1 h ASP 72 N -1.00 0.61 -0.00 0.57 3.58 -1.61 0.11 116.42 118.68 1pu1 h ASP 72 Ca -0.00 0.02 -0.04 0.00 0.42 0.00 0.00 57.03 57.42 1pu1 h ASP 72 Cb 0.32 -0.11 -0.01 0.00 1.72 0.00 0.00 39.33 41.25 1pu1 h ASP 72 CO 0.01 0.35 -0.10 -0.33 -2.88 0.00 0.00 179.24 176.29 1pu1 h GLU 73 N 0.67 0.24 -0.41 0.28 5.08 -1.10 0.14 114.58 119.48 1pu1 h GLU 73 Ca 0.37 -0.05 -0.14 0.00 -1.00 0.00 0.00 59.36 58.54 1pu1 h GLU 73 Cb 0.52 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.73 1pu1 h GLU 73 CO -0.14 0.35 -0.27 0.00 -1.00 0.00 0.00 179.01 177.95 1pu1 h ALA 74 N 1.67 0.59 -0.27 3.43 0.00 -0.73 -0.44 119.26 123.52 1pu1 h ALA 74 Ca 0.05 -0.41 -0.11 0.00 0.00 0.00 0.00 54.91 54.44 1pu1 h ALA 74 Cb 0.33 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1pu1 h ALA 74 CO 0.02 0.61 -0.27 0.28 0.00 0.00 0.00 179.25 179.88 1pu1 h VAL 75 N 0.73 1.31 -0.89 0.00 2.07 -0.89 -0.97 116.25 117.61 1pu1 h VAL 75 Ca 0.08 -1.44 0.03 0.00 0.82 0.00 0.00 66.70 66.19 1pu1 h VAL 75 Cb 0.85 1.63 -0.05 0.00 -1.52 0.00 0.00 31.29 32.20 1pu1 h VAL 75 CO 0.07 0.46 0.58 -0.78 0.02 0.00 0.00 177.57 177.92 1pu1 h ASP 76 N 0.38 0.96 -0.65 0.57 1.82 -0.75 0.17 116.42 118.91 1pu1 h ASP 76 Ca 0.04 -0.01 -0.03 0.00 -0.39 0.00 0.00 57.03 56.64 1pu1 h ASP 76 Cb 0.84 -0.22 -0.03 0.00 0.68 0.00 0.00 39.33 40.61 1pu1 h ASP 76 CO 0.07 0.66 0.28 0.00 -1.61 0.00 0.00 179.24 178.63 1pu1 h ALA 77 N 1.37 0.84 -0.57 -0.78 0.00 -0.94 0.26 119.26 119.45 1pu1 h ALA 77 Ca 0.35 -0.16 -0.02 0.00 0.00 0.00 0.00 54.91 55.08 1pu1 h ALA 77 Cb 0.00 -0.26 -0.03 0.00 0.00 0.00 0.00 17.79 17.51 1pu1 h ALA 77 CO -0.12 0.45 0.29 0.00 0.00 0.00 0.00 179.25 179.87 1pu1 h ALA 78 N 1.12 0.73 -0.52 0.00 0.00 -0.39 0.72 119.26 120.92 1pu1 h ALA 78 Ca 0.22 -0.12 -0.04 0.00 0.00 0.00 0.00 54.91 54.97 1pu1 h ALA 78 Cb 0.18 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.72 1pu1 h ALA 78 CO -0.02 0.27 0.17 1.88 0.00 0.00 0.00 179.25 181.55 1pu1 h TYR 79 N 0.76 0.83 -0.08 0.00 0.05 -0.41 0.38 116.97 118.50 1pu1 h TYR 79 Ca 0.20 -0.08 -0.16 0.00 0.05 0.00 0.00 58.73 58.74 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 -0.01 0.70 -0.65 0.00 -1.05 0.00 0.00 178.16 177.16 1pu1 h ARG 80 N 0.71 0.33 -0.51 4.88 3.08 -0.86 0.34 114.38 122.34 1pu1 h ARG 80 Ca 0.17 -0.24 -0.03 0.00 0.07 0.00 0.00 59.98 59.95 1pu1 h ARG 80 Cb 0.26 0.04 -0.02 0.00 0.08 0.00 0.00 29.97 30.33 1pu1 h ARG 80 CO -0.01 0.87 0.21 1.03 -1.07 0.00 0.00 179.97 181.00 1pu1 h SER 81 N 0.24 0.70 -0.48 7.04 0.87 -0.74 -2.52 113.55 118.65 1pu1 h SER 81 Ca -0.01 -0.16 -0.02 0.00 -1.23 0.00 0.00 61.79 60.36 1pu1 h SER 81 Cb 1.19 -0.18 -0.02 0.00 -0.44 0.00 0.00 62.40 62.94 1pu1 h SER 81 CO 0.11 0.67 0.22 0.25 -0.53 0.00 0.00 176.83 177.55 1pu1 h LEU 82 N 0.69 0.64 -0.87 2.23 5.85 -0.54 0.14 115.31 123.46 1pu1 h LEU 82 Ca 0.17 -0.14 0.03 0.00 0.84 0.00 0.00 57.88 58.78 1pu1 h LEU 82 Cb 0.18 -0.17 -0.05 0.00 0.37 0.00 0.00 40.66 40.99 1pu1 h LEU 82 CO -0.02 0.61 0.56 -0.33 -0.34 0.00 0.00 178.44 178.92 1pu1 h GLU 83 N 0.64 1.06 0.00 1.25 5.08 -0.80 0.35 114.58 122.16 1pu1 h GLU 83 Ca 0.16 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.46 1pu1 h GLU 83 Cb 0.14 -0.24 0.00 0.00 0.50 0.00 0.00 28.75 29.15 1pu1 h GLU 83 CO -0.02 0.70 -0.89 0.43 -1.00 0.00 0.00 179.01 178.23 1pu1 n SER 84 N -4.54 0.77 -0.20 1.42 7.64 -0.96 -1.35 113.62 116.40 1pu1 n SER 84 Ca 0.11 0.19 -0.08 0.00 1.01 0.00 0.00 58.87 60.09 1pu1 n SER 84 Cb 0.09 0.41 0.02 0.00 -1.01 0.00 0.00 64.21 63.71 1pu1 n SER 84 CO 0.00 0.00 0.00 0.15 -3.01 0.00 0.00 175.04 172.18 1pu1 h PHE 85 N 0.00 0.93 -0.16 1.43 3.04 -0.41 -3.03 116.94 118.74 1pu1 h PHE 85 Ca 0.00 -0.11 -0.09 0.00 3.98 0.00 0.00 57.97 61.76 1pu1 h PHE 85 Cb 0.88 -0.26 -0.01 0.00 2.56 0.00 0.00 35.95 39.12 1pu1 h PHE 85 CO 0.00 0.80 -0.28 -0.07 -2.02 0.00 0.00 178.31 176.74 1pu1 h LEU 86 N 0.79 0.30 -2.32 0.59 -0.00 -0.82 -0.82 115.31 113.04 1pu1 h LEU 86 Ca 0.18 -0.10 0.00 0.00 -0.00 0.00 0.00 57.88 57.96 1pu1 h LEU 86 Cb 0.33 -0.08 0.00 0.00 -0.00 0.00 0.00 40.66 40.91 1pu1 h LEU 86 CO 0.00 0.58 0.23 0.44 -0.00 0.00 0.00 178.44 179.68 1pu1 h ASP 87 N 0.27 0.00 -0.08 -0.43 3.32 -1.10 0.88 116.42 119.28 1pu1 h ASP 87 Ca 0.04 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.09 1pu1 h ASP 87 Cb 0.64 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.19 1pu1 h ASP 87 CO 0.05 0.00 0.00 0.61 -1.72 0.00 0.00 179.24 178.18 1pu1 n GLY 88 N -1.18 4.09 0.00 2.75 0.00 -0.37 -4.49 105.19 105.99 1pu1 n GLY 88 Ca -0.02 -0.78 0.00 0.00 0.00 0.00 0.00 46.02 45.21 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 -0.87 0.00 0.00 1.61 3.01 -0.42 -4.32 117.46 116.47 1pu1 n PHE 89 Ca 0.13 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.59 1pu1 n PHE 89 Cb 0.58 0.00 0.00 0.00 -0.01 0.00 0.00 39.48 40.05 1pu1 n PHE 89 CO 0.00 0.00 0.00 0.54 1.01 0.00 0.00 176.76 178.31 1pu1 n ARG 90 N -0.64 0.67 -0.09 -1.08 1.74 0.16 -4.74 116.66 112.68 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 0.07 -0.36 0.00 0.00 -1.02 0.00 0.00 32.46 31.14 1pu1 n ARG 90 CO 0.00 0.00 0.00 -0.85 -1.52 0.00 0.00 177.63 175.26