#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 4.15 -4.53 7.83 7.64 -1.26 -4.89 113.62 122.56 1pu1 n SER 2 Ca 0.00 -2.22 -0.26 0.00 1.01 0.00 0.00 58.87 57.40 1pu1 n SER 2 Cb 0.00 -0.98 -0.10 0.00 -1.01 0.00 0.00 64.21 62.12 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 0.06 2.80 0.28 -3.43 1.43 -1.26 -5.14 118.68 113.42 1pu1 s LEU 3 Ca 0.38 -0.71 -0.12 0.00 -1.03 0.00 0.00 54.13 52.66 1pu1 s LEU 3 Cb 0.13 -1.47 0.00 0.00 0.03 0.00 0.00 46.19 44.88 1pu1 s LEU 3 CO -0.02 0.09 0.52 -0.60 0.23 0.00 0.00 176.35 176.57 1pu1 s ARG 4 N -2.93 1.70 -0.06 1.70 3.52 -1.26 -5.12 118.95 116.50 1pu1 s ARG 4 Ca 0.25 -1.36 -0.30 0.00 -0.13 0.00 0.00 55.73 54.20 1pu1 s ARG 4 Cb -0.08 0.49 -0.08 0.00 -1.56 0.00 0.00 34.95 33.72 1pu1 s ARG 4 CO 0.14 -0.72 2.06 1.63 -0.81 0.00 0.00 175.30 177.60 1pu1 n LYS 5 N -0.44 2.51 -2.45 5.12 4.01 -1.26 -4.94 118.16 120.72 1pu1 n LYS 5 Ca -0.02 0.86 -0.42 0.00 -0.51 0.00 0.00 58.31 58.22 1pu1 n LYS 5 Cb 0.61 -3.07 -0.03 0.00 -0.51 0.00 0.00 35.03 32.04 1pu1 n LYS 5 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 1pu1 s LEU 6 N 5.80 4.33 0.00 -0.35 1.43 -1.26 -4.79 118.68 123.83 1pu1 s LEU 6 Ca 0.94 1.92 0.00 0.00 -1.03 0.00 0.00 54.13 55.96 1pu1 s LEU 6 Cb -0.42 -3.57 0.00 0.00 0.03 0.00 0.00 46.19 42.23 1pu1 s LEU 6 CO 0.40 -0.51 0.00 1.07 0.23 0.00 0.00 176.35 177.54 1pu1 n THR 7 N 4.22 0.00 0.00 5.49 5.66 -1.26 -4.91 114.28 123.48 1pu1 n THR 7 Ca 0.10 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.10 1pu1 n THR 7 Cb 0.46 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.24 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 0.45 0.00 1.09 -0.58 -1.26 -0.76 120.64 119.58 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 -1.27 0.00 0.00 -0.57 0.00 0.00 31.44 29.60 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 1.44 -0.20 0.21 0.62 0.00 -1.26 -4.89 105.19 101.11 1pu1 n GLY 9 Ca 0.00 -0.03 -0.07 0.00 0.00 0.00 0.00 46.02 45.92 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 0.51 -0.41 1.61 5.19 -1.74 0.16 116.42 121.74 1pu1 h ASP 10 Ca 0.00 -0.24 -0.09 0.00 -0.62 0.00 0.00 57.03 56.08 1pu1 h ASP 10 Cb 0.00 -0.14 -0.01 0.00 0.18 0.00 0.00 39.33 39.35 1pu1 h ASP 10 CO 0.00 0.90 -0.10 -0.07 -3.12 0.00 0.00 179.24 176.85 1pu1 h LEU 11 N 0.38 0.79 -0.92 1.55 3.38 -1.30 -1.51 115.31 117.68 1pu1 h LEU 11 Ca 0.02 -0.36 -0.02 0.00 0.09 0.00 0.00 57.88 57.61 1pu1 h LEU 11 Cb 0.96 -0.22 -0.04 0.00 0.09 0.00 0.00 40.66 41.45 1pu1 h LEU 11 CO 0.08 0.97 0.50 0.44 0.09 0.00 0.00 178.44 180.52 1pu1 h ASP 12 N 0.60 1.12 -0.62 -0.43 5.19 -1.72 -0.68 116.42 119.88 1pu1 h ASP 12 Ca 0.10 -0.10 0.01 0.00 -0.62 0.00 0.00 57.03 56.43 1pu1 h ASP 12 Cb 0.63 -0.29 -0.03 0.00 0.18 0.00 0.00 39.33 39.82 1pu1 h ASP 12 CO 0.04 0.90 0.40 -0.08 -3.12 0.00 0.00 179.24 177.38 1pu1 h GLU 13 N 1.26 0.79 -0.15 3.56 4.22 -0.54 0.21 114.58 123.93 1pu1 h GLU 13 Ca 0.32 -0.05 -0.02 0.00 0.08 0.00 0.00 59.36 59.69 1pu1 h GLU 13 Cb 0.02 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.09 1pu1 h GLU 13 CO -0.05 0.52 0.03 0.82 -2.18 0.00 0.00 179.01 178.15 1pu1 h ILE 14 N 0.81 1.21 -0.86 2.32 2.04 -0.81 0.25 117.51 122.47 1pu1 h ILE 14 Ca 0.23 -0.67 0.00 0.00 1.00 0.00 0.00 64.86 65.42 1pu1 h ILE 14 Cb -0.07 1.38 -0.04 0.00 -0.74 0.00 0.00 36.82 37.35 1pu1 h ILE 14 CO -0.06 0.20 0.54 0.28 0.00 0.00 0.00 178.15 179.11 1pu1 h SER 15 N 0.03 1.01 -0.60 1.72 0.02 -1.02 -0.10 113.55 114.63 1pu1 h SER 15 Ca 0.05 -0.05 -0.00 0.00 -0.84 0.00 0.00 61.79 60.94 1pu1 h SER 15 Cb 0.28 -0.26 -0.03 0.00 0.14 0.00 0.00 62.40 62.54 1pu1 h SER 15 CO 0.00 0.76 0.36 -1.28 -1.14 0.00 0.00 176.83 175.53 1pu1 h SER 16 N 1.18 0.72 -0.73 3.07 0.87 -0.31 0.60 113.55 118.95 1pu1 h SER 16 Ca 0.31 -0.06 -0.02 0.00 -1.23 0.00 0.00 61.79 60.79 1pu1 h SER 16 Cb -0.09 -0.18 -0.03 0.00 -0.44 0.00 0.00 62.40 61.66 1pu1 h SER 16 CO -0.06 0.57 0.37 0.15 -0.53 0.00 0.00 176.83 177.32 1pu1 h PHE 17 N 0.80 1.03 -0.18 2.24 3.57 -0.11 0.16 116.94 124.46 1pu1 h PHE 17 Ca 0.21 -0.04 -0.02 0.00 3.53 0.00 0.00 57.97 61.65 1pu1 h PHE 17 Cb -0.02 -0.32 -0.01 0.00 2.79 0.00 0.00 35.95 38.39 1pu1 h PHE 17 CO -0.02 0.75 0.03 -0.07 -2.23 0.00 0.00 178.31 176.77 1pu1 h LEU 18 N 1.02 0.28 -0.35 0.59 3.38 -0.75 0.78 115.31 120.26 1pu1 h LEU 18 Ca 0.25 -0.26 0.01 0.00 0.09 0.00 0.00 57.88 57.98 1pu1 h LEU 18 Cb 0.09 -0.08 -0.02 0.00 0.09 0.00 0.00 40.66 40.74 1pu1 h LEU 18 CO -0.03 0.47 0.20 -0.74 0.09 0.00 0.00 178.44 178.42 1pu1 h HIS 19 N 0.09 0.38 -0.80 1.13 2.76 -0.66 -1.29 115.15 116.75 1pu1 h HIS 19 Ca 0.05 0.01 -0.00 0.00 -2.20 0.00 0.00 60.37 58.24 1pu1 h HIS 19 Cb 0.30 -0.12 -0.04 0.00 1.55 0.00 0.00 27.41 29.10 1pu1 h HIS 19 CO 0.02 0.22 0.49 -0.97 -1.30 0.00 0.00 177.93 176.39 1pu1 h ASN 20 N 0.41 0.94 -0.53 3.26 -0.73 -0.67 0.09 115.58 118.36 1pu1 h ASN 20 Ca 0.14 -0.05 -0.00 0.00 1.87 0.00 0.00 56.30 58.25 1pu1 h ASN 20 Cb 0.01 -0.24 -0.03 0.00 0.27 0.00 0.00 38.32 38.33 1pu1 h ASN 20 CO -0.07 0.71 0.31 0.74 -0.37 0.00 0.00 177.43 178.76 1pu1 h THR 21 N 1.09 1.16 -0.20 -3.57 2.02 -0.26 0.76 112.91 113.91 1pu1 h THR 21 Ca 0.29 -0.38 -0.11 0.00 0.77 0.00 0.00 66.41 66.98 1pu1 h THR 21 Cb -0.07 0.46 -0.00 0.00 -1.74 0.00 0.00 68.15 66.80 1pu1 h THR 21 CO -0.06 0.17 -0.28 0.40 0.37 0.00 0.00 175.52 176.12 1pu1 h ILE 22 N 0.71 1.33 -0.26 3.11 2.04 -1.09 -0.79 117.51 122.56 1pu1 h ILE 22 Ca 0.19 -1.49 0.06 0.00 1.00 0.00 0.00 64.86 64.62 1pu1 h ILE 22 Cb -0.00 1.81 -0.07 0.00 -0.74 0.00 0.00 36.82 37.82 1pu1 h ILE 22 CO -0.03 0.46 -0.17 -1.28 0.00 0.00 0.00 178.15 177.12 1pu1 h SER 23 N 0.23 -0.57 -0.07 1.72 0.87 -0.69 0.32 113.55 115.36 1pu1 h SER 23 Ca 0.02 0.12 -0.17 0.00 -1.23 0.00 0.00 61.79 60.53 1pu1 h SER 23 Cb 0.86 0.29 -0.00 0.00 -0.44 0.00 0.00 62.40 63.11 1pu1 h SER 23 CO 0.07 -0.21 -0.56 0.44 -0.53 0.00 0.00 176.83 176.03 1pu1 h ASP 24 N -0.16 0.74 -0.45 6.23 5.19 -0.87 0.30 116.42 127.40 1pu1 h ASP 24 Ca 0.14 -0.40 0.02 0.00 -0.62 0.00 0.00 57.03 56.17 1pu1 h ASP 24 Cb 0.37 -0.21 -0.03 0.00 0.18 0.00 0.00 39.33 39.64 1pu1 h ASP 24 CO -0.35 1.14 0.26 0.15 -3.12 0.00 0.00 179.24 177.33 1pu1 h PHE 25 N 0.50 0.49 -0.10 4.55 3.04 -0.91 -1.86 116.94 122.66 1pu1 h PHE 25 Ca 0.01 0.02 -0.01 0.00 3.98 0.00 0.00 57.97 61.97 1pu1 h PHE 25 Cb 1.13 -0.16 -0.00 0.00 2.56 0.00 0.00 35.95 39.48 1pu1 h PHE 25 CO 0.06 0.28 0.04 0.82 -2.02 0.00 0.00 178.31 177.49 1pu1 h ILE 26 N 0.53 1.16 0.00 1.41 2.04 -0.41 -0.60 117.51 121.65 1pu1 h ILE 26 Ca 0.18 -0.48 0.00 0.00 1.00 0.00 0.00 64.86 65.56 1pu1 h ILE 26 Cb 0.02 1.29 0.00 0.00 -0.74 0.00 0.00 36.82 37.39 1pu1 h ILE 26 CO -0.08 0.14 0.00 0.18 0.00 0.00 0.00 178.15 178.39 1pu1 n LEU 27 N -4.91 0.13 -0.51 1.44 7.99 0.05 -0.48 117.00 120.71 1pu1 n LEU 27 Ca -0.06 0.56 0.05 0.00 -0.01 0.00 0.00 56.01 56.55 1pu1 n LEU 27 Cb 0.12 -0.56 0.09 0.00 -0.11 0.00 0.00 43.42 42.96 1pu1 n LEU 27 CO 0.34 -0.54 0.52 0.29 -1.51 0.00 0.00 177.39 176.49 1pu1 n LYS 28 N -1.67 1.63 0.00 3.23 5.02 -0.56 -4.65 118.16 121.15 1pu1 n LYS 28 Ca 0.00 -1.56 0.00 0.00 -2.02 0.00 0.00 58.31 54.73 1pu1 n LYS 28 Cb 0.05 -1.23 0.00 0.00 -0.02 0.00 0.00 35.03 33.83 1pu1 n LYS 28 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75 1pu1 n ARG 29 N 0.54 2.32 -3.90 1.97 0.00 -0.29 -5.04 116.66 112.26 1pu1 n ARG 29 Ca 0.09 0.00 -0.10 0.00 -0.00 0.00 0.00 57.85 57.83 1pu1 n ARG 29 Cb 0.34 -0.89 -0.10 0.00 0.00 0.00 0.00 32.46 31.82 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 -1.67 0.11 0.01 5.15 1.01 0.37 -5.06 120.40 120.31 1pu1 s VAL 30 Ca 0.00 -0.89 -0.19 0.00 0.00 0.00 0.00 61.98 60.90 1pu1 s VAL 30 Cb 0.00 -0.66 -0.06 0.00 0.00 0.00 0.00 36.38 35.67 1pu1 s VAL 30 CO 0.00 -0.49 0.54 -0.55 0.00 0.00 0.00 175.10 174.60 1pu1 s SER 31 N -1.76 6.93 0.61 3.32 0.15 -1.26 -4.24 113.70 117.44 1pu1 s SER 31 Ca -0.10 1.11 0.28 0.00 0.70 0.00 0.00 55.95 57.94 1pu1 s SER 31 Cb -0.04 -2.33 1.37 0.00 -1.71 0.00 0.00 66.02 63.31 1pu1 s SER 31 CO -0.02 0.18 1.79 0.00 1.20 0.00 0.00 173.24 176.39 1pu1 h ALA 32 N 5.26 2.11 -1.01 5.45 0.00 -1.92 0.12 119.26 129.27 1pu1 h ALA 32 Ca -0.47 -0.01 0.28 0.00 0.00 0.00 0.00 54.91 54.70 1pu1 h ALA 32 Cb 1.21 0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.97 1pu1 h ALA 32 CO 0.67 -0.79 0.70 -0.22 0.00 0.00 0.00 179.25 179.61 1pu1 h LYS 33 N 0.00 0.12 0.00 0.00 3.11 -2.03 -3.23 116.57 114.54 1pu1 h LYS 33 Ca 0.20 -0.01 0.00 0.00 -2.81 0.00 0.00 60.65 58.03 1pu1 h LYS 33 Cb 1.34 -0.03 0.00 0.00 -1.00 0.00 0.00 32.23 32.54 1pu1 h LYS 33 CO -0.00 0.08 -0.54 -0.85 -2.81 0.00 0.00 179.45 175.33 1pu1 n GLU 34 N -4.34 2.96 -2.13 1.90 0.00 0.34 -4.94 120.64 114.44 1pu1 n GLU 34 Ca 0.22 0.00 -0.41 0.00 0.00 0.00 0.00 57.16 56.97 1pu1 n GLU 34 Cb 0.99 -0.76 -0.03 0.00 0.00 0.00 0.00 31.44 31.65 1pu1 n GLU 34 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.13 177.55 1pu1 s ILE 35 N -1.48 3.54 0.00 3.84 -1.09 -0.82 -0.68 121.20 124.52 1pu1 s ILE 35 Ca 0.00 0.48 -0.24 0.00 -2.23 0.00 0.00 60.65 58.66 1pu1 s ILE 35 Cb 0.00 -3.95 -0.18 0.00 -1.58 0.00 0.00 42.46 36.75 1pu1 s ILE 35 CO 0.00 -0.75 1.32 0.58 -1.23 0.00 0.00 174.94 174.86 1pu1 h VAL 36 N 6.72 1.35 -2.88 2.92 2.07 -0.99 -3.46 116.25 121.98 1pu1 h VAL 36 Ca -0.29 -1.09 0.04 0.00 0.82 0.00 0.00 66.70 66.18 1pu1 h VAL 36 Cb 1.15 2.00 -0.02 0.00 -1.52 0.00 0.00 31.29 32.90 1pu1 h VAL 36 CO 1.13 0.29 0.34 -0.62 0.02 0.00 0.00 177.57 178.73 1pu1 s ASP 37 N -5.76 -0.04 0.01 0.57 -1.08 -1.04 -5.05 116.67 104.28 1pu1 s ASP 37 Ca -0.15 -0.94 0.02 0.00 -0.52 0.00 0.00 52.55 50.96 1pu1 s ASP 37 Cb 0.03 0.75 -0.01 0.00 -1.46 0.00 0.00 42.92 42.23 1pu1 s ASP 37 CO 0.69 -1.47 -0.07 0.27 0.52 0.00 0.00 175.17 175.10 1pu1 s ILE 38 N -2.57 0.57 -0.14 4.11 -5.25 -1.26 -1.53 121.20 115.13 1pu1 s ILE 38 Ca 0.16 -0.55 -0.02 0.00 -0.99 0.00 0.00 60.65 59.25 1pu1 s ILE 38 Cb -0.05 -0.53 -0.02 0.00 2.95 0.00 0.00 42.46 44.82 1pu1 s ILE 38 CO 0.09 -0.01 -0.09 -1.81 -1.79 0.00 0.00 174.94 171.33 1pu1 s ASP 39 N -0.61 4.30 -0.08 4.36 1.01 -0.99 -4.98 116.67 119.68 1pu1 s ASP 39 Ca -0.01 -0.26 0.00 0.00 0.71 0.00 0.00 52.55 53.00 1pu1 s ASP 39 Cb -0.05 -1.68 0.02 0.00 1.01 0.00 0.00 42.92 42.23 1pu1 s ASP 39 CO 0.00 0.16 -0.07 -0.63 0.21 0.00 0.00 175.17 174.84 1pu1 s ILE 40 N 0.39 0.84 -0.19 0.77 1.01 -1.26 -0.19 121.20 122.58 1pu1 s ILE 40 Ca -0.08 -0.23 0.01 0.00 0.00 0.00 0.00 60.65 60.35 1pu1 s ILE 40 Cb -0.15 -0.85 0.02 0.00 0.01 0.00 0.00 42.46 41.49 1pu1 s ILE 40 CO 0.04 0.32 -0.19 0.28 0.00 0.00 0.00 174.94 175.39 1pu1 s THR 41 N 1.32 2.11 -0.23 2.92 -1.32 -0.01 -5.01 115.64 115.42 1pu1 s THR 41 Ca -0.03 -0.99 -0.01 0.00 -1.21 0.00 0.00 61.69 59.44 1pu1 s THR 41 Cb -0.14 -1.92 0.02 0.00 -1.51 0.00 0.00 72.50 68.95 1pu1 s THR 41 CO -0.03 0.48 -0.09 0.68 -2.21 0.00 0.00 174.62 173.45 1pu1 s VAL 42 N 1.28 2.75 -0.04 5.08 -7.23 -1.26 -1.03 120.40 119.95 1pu1 s VAL 42 Ca 0.04 -0.91 0.06 0.00 -1.81 0.00 0.00 61.98 59.36 1pu1 s VAL 42 Cb -0.14 -2.32 -0.02 0.00 0.56 0.00 0.00 36.38 34.46 1pu1 s VAL 42 CO -0.12 0.32 -0.22 -0.76 -0.31 0.00 0.00 175.10 174.02 1pu1 s LEU 43 N 1.34 2.28 -0.01 1.32 1.43 0.50 -4.93 118.68 120.61 1pu1 s LEU 43 Ca 0.02 -0.39 0.00 0.00 -1.03 0.00 0.00 54.13 52.74 1pu1 s LEU 43 Cb -0.15 -1.42 0.01 0.00 0.03 0.00 0.00 46.19 44.66 1pu1 s LEU 43 CO -0.06 0.31 0.00 0.54 0.23 0.00 0.00 176.35 177.37 1pu1 s VAL 44 N -0.56 0.03 0.10 -1.59 0.11 -1.26 -0.66 120.40 116.56 1pu1 s VAL 44 Ca 0.08 0.03 -0.11 0.00 -2.93 0.00 0.00 61.98 59.05 1pu1 s VAL 44 Cb -0.11 -0.06 0.01 0.00 -1.53 0.00 0.00 36.38 34.69 1pu1 s VAL 44 CO 0.00 0.04 0.26 -0.70 -3.33 0.00 0.00 175.10 171.36 1pu1 s GLU 45 N 0.27 0.91 -0.23 1.54 2.12 0.38 -5.00 118.70 118.68 1pu1 s GLU 45 Ca -0.02 -0.87 -0.04 0.00 0.36 0.00 0.00 54.97 54.40 1pu1 s GLU 45 Cb -0.04 0.38 0.09 0.00 0.26 0.00 0.00 34.13 34.82 1pu1 s GLU 45 CO -0.01 -0.31 0.15 -0.47 -0.54 0.00 0.00 175.26 174.08 1pu1 s TYR 46 N -3.81 0.09 -0.53 5.30 6.14 -1.26 -0.51 117.35 122.78 1pu1 s TYR 46 Ca 0.04 -0.43 0.04 0.00 0.64 0.00 0.00 57.07 57.37 1pu1 s TYR 46 Cb 0.04 -0.69 0.17 0.00 0.42 0.00 0.00 41.96 41.89 1pu1 s TYR 46 CO -0.11 -0.69 0.39 0.95 0.64 0.00 0.00 175.55 176.73 1pu1 s THR 47 N 2.18 1.44 0.00 4.34 -4.23 -1.26 -4.85 115.64 113.26 1pu1 s THR 47 Ca 0.06 -3.29 0.00 0.00 -1.18 0.00 0.00 61.69 57.28 1pu1 s THR 47 Cb -0.16 -1.97 0.00 0.00 1.34 0.00 0.00 72.50 71.71 1pu1 s THR 47 CO -0.23 -1.12 0.00 -0.67 -0.54 0.00 0.00 174.62 172.07 1pu1 n ASP 48 N 2.56 0.00 -4.41 3.99 2.03 -1.26 -4.81 116.55 114.65 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 40.72 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 1.51 -0.06 -0.67 2.12 -1.26 -5.13 118.70 115.20 1pu1 s GLU 49 Ca 0.00 -1.68 -0.25 0.00 0.36 0.00 0.00 54.97 53.40 1pu1 s GLU 49 Cb 0.00 -1.45 -0.03 0.00 0.26 0.00 0.00 34.13 32.90 1pu1 s GLU 49 CO 0.00 0.26 0.79 -1.17 -0.54 0.00 0.00 175.26 174.60 1pu1 s LEU 50 N -3.41 4.31 -0.03 2.70 2.96 -1.26 -4.30 118.68 119.64 1pu1 s LEU 50 Ca 0.26 1.31 0.05 0.00 -0.22 0.00 0.00 54.13 55.53 1pu1 s LEU 50 Cb -0.03 -3.23 -0.01 0.00 0.50 0.00 0.00 46.19 43.42 1pu1 s LEU 50 CO 0.11 -0.19 -0.18 -0.75 -1.32 0.00 0.00 176.35 174.02 1pu1 s LYS 51 N 1.05 1.68 0.01 1.98 2.47 0.34 -4.99 119.74 122.27 1pu1 s LYS 51 Ca 0.41 -0.62 0.02 0.00 -1.56 0.00 0.00 55.97 54.21 1pu1 s LYS 51 Cb -0.18 -1.51 -0.01 0.00 -1.46 0.00 0.00 37.83 34.67 1pu1 s LYS 51 CO 0.20 0.29 -0.05 0.54 0.16 0.00 0.00 175.35 176.49 1pu1 s VAL 52 N -0.12 0.40 -0.01 4.02 0.11 -1.26 -0.47 120.40 123.07 1pu1 s VAL 52 Ca -0.00 -0.39 -0.01 0.00 -2.93 0.00 0.00 61.98 58.65 1pu1 s VAL 52 Cb -0.10 -0.38 0.00 0.00 -1.53 0.00 0.00 36.38 34.38 1pu1 s VAL 52 CO 0.01 -0.00 0.02 -0.62 -3.33 0.00 0.00 175.10 171.18 1pu1 s ASP 53 N -0.43 -0.00 -0.05 3.54 2.15 0.16 -5.00 116.67 117.04 1pu1 s ASP 53 Ca -0.01 0.00 0.01 0.00 0.43 0.00 0.00 52.55 52.98 1pu1 s ASP 53 Cb -0.04 0.06 0.02 0.00 -0.30 0.00 0.00 42.92 42.67 1pu1 s ASP 53 CO -0.00 -0.04 -0.06 -0.63 -0.17 0.00 0.00 175.17 174.26 1pu1 s ILE 54 N -0.14 0.69 -0.03 4.11 1.01 -1.26 -0.37 121.20 125.21 1pu1 s ILE 54 Ca -0.02 -0.21 0.04 0.00 0.00 0.00 0.00 60.65 60.46 1pu1 s ILE 54 Cb -0.01 -0.69 -0.00 0.00 0.01 0.00 0.00 42.46 41.76 1pu1 s ILE 54 CO -0.00 0.26 -0.14 -0.55 0.00 0.00 0.00 174.94 174.51 1pu1 s SER 55 N 0.88 1.72 -0.02 3.58 0.15 -0.20 -5.02 113.70 114.80 1pu1 s SER 55 Ca -0.12 -0.27 0.03 0.00 0.70 0.00 0.00 55.95 56.29 1pu1 s SER 55 Cb -0.15 -0.40 -0.00 0.00 -1.71 0.00 0.00 66.02 63.76 1pu1 s SER 55 CO 0.01 0.13 -0.11 0.00 1.20 0.00 0.00 173.24 174.47 1pu1 s ALA 56 N 0.00 0.96 -0.04 5.45 0.00 -1.26 -0.83 121.76 126.04 1pu1 s ALA 56 Ca -0.01 -0.45 0.05 0.00 0.00 0.00 0.00 51.96 51.54 1pu1 s ALA 56 Cb -0.09 -0.29 -0.01 0.00 0.00 0.00 0.00 23.12 22.74 1pu1 s ALA 56 CO 0.01 0.20 -0.18 -1.21 0.00 0.00 0.00 175.76 174.58 1pu1 s GLU 57 N -0.09 1.86 -0.33 0.00 8.01 0.74 -4.89 118.70 124.00 1pu1 s GLU 57 Ca 0.01 -0.66 0.01 0.00 0.01 0.00 0.00 54.97 54.34 1pu1 s GLU 57 Cb -0.06 -1.63 0.08 0.00 -4.31 0.00 0.00 34.13 28.21 1pu1 s GLU 57 CO 0.00 0.28 0.05 -0.51 0.01 0.00 0.00 175.26 175.09 1pu1 s LEU 58 N -0.04 4.44 -0.52 1.80 1.43 -1.26 -2.34 118.68 122.19 1pu1 s LEU 58 Ca -0.03 -1.76 -0.17 0.00 -1.03 0.00 0.00 54.13 51.14 1pu1 s LEU 58 Cb -0.11 -1.69 0.09 0.00 0.03 0.00 0.00 46.19 44.51 1pu1 s LEU 58 CO 0.02 -0.36 0.54 -0.31 0.23 0.00 0.00 176.35 176.47 1pu1 s TYR 59 N 1.09 3.15 0.37 0.29 1.51 -0.58 -5.04 117.35 118.14 1pu1 s TYR 59 Ca 0.03 -0.94 -0.14 0.00 -1.01 0.00 0.00 57.07 55.00 1pu1 s TYR 59 Cb -0.20 -3.58 -0.08 0.00 -0.11 0.00 0.00 41.96 37.98 1pu1 s TYR 59 CO -0.05 -1.01 0.78 -0.51 -1.11 0.00 0.00 175.55 173.65 1pu1 s LEU 60 N 2.06 3.95 0.55 -1.29 2.01 -1.26 -0.37 118.68 124.33 1pu1 s LEU 60 Ca 0.08 1.28 -0.21 0.00 0.01 0.00 0.00 54.13 55.28 1pu1 s LEU 60 Cb -0.25 -4.12 -0.05 0.00 0.01 0.00 0.00 46.19 41.79 1pu1 s LEU 60 CO 0.07 -0.31 1.32 -0.62 1.01 0.00 0.00 176.35 177.82 1pu1 s ASP 61 N -2.61 5.28 0.00 2.29 2.15 0.14 -4.72 116.67 119.20 1pu1 s ASP 61 Ca 0.54 2.67 0.00 0.00 0.43 0.00 0.00 52.55 56.19 1pu1 s ASP 61 Cb -0.10 -2.63 0.00 0.00 -0.30 0.00 0.00 42.92 39.89 1pu1 s ASP 61 CO 0.23 -1.55 0.28 -0.62 -0.17 0.00 0.00 175.17 173.33 1pu1 n GLU 62 N -1.11 0.55 -0.37 4.34 1.02 -1.26 -1.82 120.64 121.99 1pu1 n GLU 62 Ca 0.11 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.25 1pu1 n GLU 62 Cb 0.46 -1.28 0.00 0.00 -0.02 0.00 0.00 31.44 30.60 1pu1 n GLU 62 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 1pu1 n LEU 63 N 0.22 0.00 -3.67 -4.62 4.77 -1.26 -5.09 117.00 107.35 1pu1 n LEU 63 Ca 0.00 -0.77 -0.15 0.00 -0.03 0.00 0.00 56.01 55.06 1pu1 n LEU 63 Cb 0.14 0.00 -0.08 0.00 -2.33 0.00 0.00 43.42 41.15 1pu1 n LEU 63 CO 0.00 0.35 0.20 -0.44 -1.33 0.00 0.00 177.39 176.16 1pu1 s SER 64 N -0.57 -0.44 -0.34 -1.43 0.01 -0.76 -5.12 113.70 105.06 1pu1 s SER 64 Ca 0.00 0.61 -0.01 0.00 1.31 0.00 0.00 55.95 57.86 1pu1 s SER 64 Cb 0.00 0.65 0.12 0.00 0.21 0.00 0.00 66.02 67.00 1pu1 s SER 64 CO 0.00 -0.39 0.17 -1.81 0.41 0.00 0.00 173.24 171.63 1pu1 s ASP 65 N -0.68 3.37 1.05 2.44 1.11 -1.26 -4.54 116.67 118.16 1pu1 s ASP 65 Ca -0.08 -1.87 -0.12 0.00 0.18 0.00 0.00 52.55 50.66 1pu1 s ASP 65 Cb -0.03 -0.51 0.17 0.00 1.07 0.00 0.00 42.92 43.62 1pu1 s ASP 65 CO 0.04 -0.36 0.87 0.00 1.18 0.00 0.00 175.17 176.90 1pu1 n ALA 66 N 4.49 -1.45 -2.09 5.23 0.00 -1.26 -5.06 120.51 120.37 1pu1 n ALA 66 Ca 0.04 -1.17 -0.36 0.00 0.00 0.00 0.00 53.44 51.94 1pu1 n ALA 66 Cb 0.39 -0.07 -0.06 0.00 0.00 0.00 0.00 19.45 19.71 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 -4.10 7.09 -1.24 0.00 1.01 -1.26 -4.95 116.67 113.21 1pu1 s ASP 67 Ca 0.51 1.44 -0.08 0.00 0.71 0.00 0.00 52.55 55.13 1pu1 s ASP 67 Cb -0.02 -2.43 -0.07 0.00 1.01 0.00 0.00 42.92 41.41 1pu1 s ASP 67 CO 0.37 0.05 2.49 -0.81 0.21 0.00 0.00 175.17 177.48 1pu1 n PRO 68 N 0.81 2.81 0.00 8.23 -0.04 -1.26 -3.07 135.00 142.48 1pu1 n PRO 68 Ca -0.03 -1.81 0.00 0.00 -0.04 0.00 0.00 63.50 61.62 1pu1 n PRO 68 Cb 0.51 -2.63 0.00 0.00 -0.04 0.00 0.00 33.50 31.34 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 3.70 0.00 0.30 0.55 0.00 -1.26 -5.02 105.19 103.45 1pu1 n GLY 69 Ca 0.60 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.76 1pu1 n GLY 69 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1pu1 h ILE 70 N 0.00 0.60 0.32 -0.61 2.04 -1.96 -0.22 117.51 117.68 1pu1 h ILE 70 Ca 0.00 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.84 1pu1 h ILE 70 Cb 0.00 0.98 0.00 0.00 -0.74 0.00 0.00 36.82 37.06 1pu1 h ILE 70 CO 0.00 0.00 -0.15 0.58 0.00 0.00 0.00 178.15 178.58 1pu1 h VAL 71 N 0.00 0.70 -0.92 1.67 2.07 -1.90 0.12 116.25 118.00 1pu1 h VAL 71 Ca 0.01 -0.10 0.04 0.00 0.82 0.00 0.00 66.70 67.47 1pu1 h VAL 71 Cb 0.07 0.76 -0.06 0.00 -1.52 0.00 0.00 31.29 30.54 1pu1 h VAL 71 CO -0.00 0.02 0.59 -0.78 0.02 0.00 0.00 177.57 177.42 1pu1 h ASP 72 N -0.48 0.98 -0.67 0.57 3.58 -1.46 0.78 116.42 119.73 1pu1 h ASP 72 Ca -0.04 -0.00 -0.05 0.00 0.42 0.00 0.00 57.03 57.35 1pu1 h ASP 72 Cb 0.36 -0.22 -0.03 0.00 1.72 0.00 0.00 39.33 41.16 1pu1 h ASP 72 CO 0.07 0.66 0.23 -0.33 -2.88 0.00 0.00 179.24 176.99 1pu1 h GLU 73 N 1.14 1.02 -0.24 0.28 5.08 -1.19 0.00 114.58 120.67 1pu1 h GLU 73 Ca 0.37 -0.21 -0.08 0.00 -1.00 0.00 0.00 59.36 58.44 1pu1 h GLU 73 Cb 0.03 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.12 1pu1 h GLU 73 CO -0.13 0.88 -0.17 0.00 -1.00 0.00 0.00 179.01 178.59 1pu1 h ALA 74 N 1.10 0.34 0.01 3.43 0.00 0.23 -1.59 119.26 122.78 1pu1 h ALA 74 Ca 0.22 -0.34 -0.21 0.00 0.00 0.00 0.00 54.91 54.58 1pu1 h ALA 74 Cb 0.27 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1pu1 h ALA 74 CO -0.01 0.25 -0.91 0.28 0.00 0.00 0.00 179.25 178.86 1pu1 h VAL 75 N 0.25 1.47 -0.72 0.00 2.07 -0.85 -1.40 116.25 117.06 1pu1 h VAL 75 Ca 0.05 -2.59 0.03 0.00 0.82 0.00 0.00 66.70 65.01 1pu1 h VAL 75 Cb 0.70 2.47 -0.04 0.00 -1.52 0.00 0.00 31.29 32.89 1pu1 h VAL 75 CO 0.05 0.76 0.46 -0.78 0.02 0.00 0.00 177.57 178.07 1pu1 h ASP 76 N 0.14 0.75 -0.67 0.57 3.58 -1.01 0.26 116.42 120.05 1pu1 h ASP 76 Ca -0.06 -0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.36 1pu1 h ASP 76 Cb 1.54 -0.16 -0.03 0.00 1.72 0.00 0.00 39.33 42.40 1pu1 h ASP 76 CO 0.14 0.52 0.28 0.00 -2.88 0.00 0.00 179.24 177.31 1pu1 h ALA 77 N 1.30 0.86 -0.40 -0.78 0.00 -1.06 0.51 119.26 119.69 1pu1 h ALA 77 Ca 0.29 -0.17 -0.03 0.00 0.00 0.00 0.00 54.91 55.00 1pu1 h ALA 77 Cb 0.01 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 1pu1 h ALA 77 CO -0.11 0.47 0.15 0.00 0.00 0.00 0.00 179.25 179.76 1pu1 h ALA 78 N 1.12 0.52 -0.50 0.00 0.00 -0.87 -0.35 119.26 119.19 1pu1 h ALA 78 Ca 0.22 -0.15 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 1pu1 h ALA 78 Cb 0.18 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 1pu1 h ALA 78 CO -0.02 0.15 0.17 1.88 0.00 0.00 0.00 179.25 181.42 1pu1 h TYR 79 N 0.50 0.79 -0.10 0.00 0.05 -0.11 0.35 116.97 118.46 1pu1 h TYR 79 Ca 0.13 -0.07 -0.17 0.00 0.05 0.00 0.00 58.73 58.67 1pu1 h TYR 79 Cb 0.22 -0.23 -0.01 0.00 1.01 0.00 0.00 36.73 37.72 1pu1 h TYR 79 CO 0.00 0.68 -0.65 0.00 -1.05 0.00 0.00 178.16 177.15 1pu1 h ARG 80 N 0.67 0.37 0.00 4.88 3.08 -0.92 0.06 114.38 122.52 1pu1 h ARG 80 Ca 0.16 -0.27 -0.04 0.00 0.07 0.00 0.00 59.98 59.90 1pu1 h ARG 80 Cb 0.25 0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.34 1pu1 h ARG 80 CO -0.01 0.89 -0.19 1.03 -1.07 0.00 0.00 179.97 180.63 1pu1 h SER 81 N 0.27 0.00 0.41 7.04 0.87 -0.87 -1.55 113.55 119.72 1pu1 h SER 81 Ca -0.01 0.00 -0.31 0.00 -1.23 0.00 0.00 61.79 60.23 1pu1 h SER 81 Cb 1.19 0.00 0.02 0.00 -0.44 0.00 0.00 62.40 63.17 1pu1 h SER 81 CO 0.11 0.19 -1.42 0.25 -0.53 0.00 0.00 176.83 175.42 1pu1 h LEU 82 N 0.00 0.64 -0.90 2.23 5.85 -0.30 -2.70 115.31 120.12 1pu1 h LEU 82 Ca -0.00 -0.71 0.03 0.00 0.84 0.00 0.00 57.88 58.03 1pu1 h LEU 82 Cb 0.47 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 41.24 1pu1 h LEU 82 CO 0.02 1.57 0.59 -0.33 -0.34 0.00 0.00 178.44 179.95 1pu1 h GLU 83 N 0.11 1.13 0.00 1.25 5.08 -0.88 0.11 114.58 121.38 1pu1 h GLU 83 Ca -0.22 -0.07 -0.02 0.00 -1.00 0.00 0.00 59.36 58.05 1pu1 h GLU 83 Cb 2.08 -0.25 -0.00 0.00 0.50 0.00 0.00 28.75 31.08 1pu1 h GLU 83 CO 0.23 0.74 -0.11 1.03 -1.00 0.00 0.00 179.01 179.91 1pu1 h SER 84 N 1.16 0.00 0.19 1.42 0.87 -1.34 -1.60 113.55 114.25 1pu1 h SER 84 Ca 0.35 0.00 -0.27 0.00 -1.23 0.00 0.00 61.79 60.64 1pu1 h SER 84 Cb -0.04 0.00 0.03 0.00 -0.44 0.00 0.00 62.40 61.95 1pu1 h SER 84 CO -0.11 0.11 -1.22 0.15 -0.53 0.00 0.00 176.83 175.23 1pu1 h PHE 85 N 0.00 0.73 0.00 2.24 3.04 -0.95 -3.34 116.94 118.66 1pu1 h PHE 85 Ca -0.00 -0.53 0.00 0.00 3.98 0.00 0.00 57.97 61.41 1pu1 h PHE 85 Cb 0.22 -0.03 0.00 0.00 2.56 0.00 0.00 35.95 38.70 1pu1 h PHE 85 CO 0.00 1.47 0.00 -0.07 -2.02 0.00 0.00 178.31 177.69 1pu1 h LEU 86 N -0.12 0.00 -0.50 0.59 -0.00 -0.55 -3.18 115.31 111.55 1pu1 h LEU 86 Ca -0.22 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.66 1pu1 h LEU 86 Cb 1.91 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 42.57 1pu1 h LEU 86 CO 0.20 0.00 0.33 -0.67 -0.00 0.00 0.00 178.44 178.30 1pu1 n ASP 87 N -2.42 0.19 -0.04 -0.43 2.03 -0.63 -0.37 116.55 114.88 1pu1 n ASP 87 Ca 0.02 0.42 0.05 0.00 0.52 0.00 0.00 54.79 55.81 1pu1 n ASP 87 Cb 0.26 -0.37 0.08 0.00 -0.72 0.00 0.00 41.12 40.37 1pu1 n ASP 87 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1pu1 n GLY 88 N -1.26 4.01 0.00 0.27 0.00 -1.20 -4.35 105.19 102.65 1pu1 n GLY 88 Ca -0.00 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.40 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 -1.00 0.00 0.10 1.61 3.72 0.50 -4.82 117.46 117.56 1pu1 n PHE 89 Ca 0.09 0.00 0.08 0.00 -0.05 0.00 0.00 57.45 57.56 1pu1 n PHE 89 Cb 0.46 0.00 -0.11 0.00 -0.94 0.00 0.00 39.48 38.89 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 -1.88 0.71 0.00 -1.08 1.74 -0.58 -5.13 116.66 110.43 1pu1 n ARG 90 Ca 0.00 -0.12 0.00 0.00 -0.77 0.00 0.00 57.85 56.96 1pu1 n ARG 90 Cb 0.36 -1.34 0.00 0.00 -1.02 0.00 0.00 32.46 30.46 1pu1 n ARG 90 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50