#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 -1.09 0.91 7.83 1.04 -1.26 -5.17 113.70 115.96 1pu1 s SER 2 Ca 0.00 1.56 -0.10 0.00 0.48 0.00 0.00 55.95 57.89 1pu1 s SER 2 Cb 0.00 2.02 0.14 0.00 0.10 0.00 0.00 66.02 68.28 1pu1 s SER 2 CO 0.00 -0.23 1.12 -0.76 0.98 0.00 0.00 173.24 174.35 1pu1 s LEU 3 N 2.51 2.65 0.34 2.42 1.43 -1.26 -5.06 118.68 121.70 1pu1 s LEU 3 Ca -0.07 2.00 -0.10 0.00 -1.03 0.00 0.00 54.13 54.93 1pu1 s LEU 3 Cb -0.10 -4.40 0.02 0.00 0.03 0.00 0.00 46.19 41.74 1pu1 s LEU 3 CO -0.19 -2.96 0.61 -0.13 0.23 0.00 0.00 176.35 173.91 1pu1 s ARG 4 N -4.71 1.97 -0.28 1.70 0.52 -1.26 -5.11 118.95 111.79 1pu1 s ARG 4 Ca 0.65 -1.51 -0.32 0.00 -0.52 0.00 0.00 55.73 54.03 1pu1 s ARG 4 Cb -0.21 0.53 -0.09 0.00 0.52 0.00 0.00 34.95 35.69 1pu1 s ARG 4 CO 0.58 -0.87 2.17 1.63 0.02 0.00 0.00 175.30 178.84 1pu1 n LYS 5 N -0.52 1.51 -2.42 3.54 4.76 -1.26 -4.91 118.16 118.86 1pu1 n LYS 5 Ca -0.03 0.43 -0.42 0.00 -2.87 0.00 0.00 58.31 55.41 1pu1 n LYS 5 Cb 0.61 -2.77 -0.03 0.00 -1.84 0.00 0.00 35.03 31.00 1pu1 n LYS 5 CO 0.00 0.00 0.00 -0.51 -1.37 0.00 0.00 177.40 175.52 1pu1 s LEU 6 N 7.39 4.25 0.00 -0.35 1.43 -1.26 -4.81 118.68 125.33 1pu1 s LEU 6 Ca 1.05 1.81 0.00 0.00 -1.03 0.00 0.00 54.13 55.95 1pu1 s LEU 6 Cb -0.65 -3.55 0.00 0.00 0.03 0.00 0.00 46.19 42.02 1pu1 s LEU 6 CO 0.44 -0.66 0.00 1.07 0.23 0.00 0.00 176.35 177.43 1pu1 n THR 7 N 4.89 0.00 0.00 5.49 5.66 -1.26 -4.93 114.28 124.13 1pu1 n THR 7 Ca 0.12 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.12 1pu1 n THR 7 Cb 0.45 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.23 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 0.00 0.02 1.09 1.02 -1.26 -0.99 120.64 120.51 1pu1 n GLU 8 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1pu1 n GLU 8 Cb 0.00 -1.21 0.00 0.00 -0.02 0.00 0.00 31.44 30.21 1pu1 n GLU 8 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1pu1 n GLY 9 N 0.71 -0.23 0.30 0.62 0.00 -1.26 -4.75 105.19 100.58 1pu1 n GLY 9 Ca 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 46.02 45.99 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 0.92 -0.02 1.61 5.19 -1.79 0.11 116.42 122.43 1pu1 h ASP 10 Ca 0.00 -0.23 -0.13 0.00 -0.62 0.00 0.00 57.03 56.06 1pu1 h ASP 10 Cb 0.00 -0.24 -0.01 0.00 0.18 0.00 0.00 39.33 39.26 1pu1 h ASP 10 CO 0.00 0.95 -0.39 -0.07 -3.12 0.00 0.00 179.24 176.61 1pu1 h LEU 11 N 0.89 0.56 -0.34 1.55 3.38 -1.42 -1.36 115.31 118.58 1pu1 h LEU 11 Ca 0.17 -0.24 -0.03 0.00 0.09 0.00 0.00 57.88 57.87 1pu1 h LEU 11 Cb 0.46 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 41.04 1pu1 h LEU 11 CO 0.02 0.89 0.08 -0.78 0.09 0.00 0.00 178.44 178.75 1pu1 h ASP 12 N 0.44 0.51 -0.80 -0.43 3.58 -1.64 -1.03 116.42 117.05 1pu1 h ASP 12 Ca 0.04 -0.23 0.01 0.00 0.42 0.00 0.00 57.03 57.27 1pu1 h ASP 12 Cb 0.88 -0.14 -0.04 0.00 1.72 0.00 0.00 39.33 41.75 1pu1 h ASP 12 CO 0.07 0.61 0.53 -0.08 -2.88 0.00 0.00 179.24 177.49 1pu1 h GLU 13 N 0.39 1.04 -0.70 0.28 4.57 -0.71 0.10 114.58 119.56 1pu1 h GLU 13 Ca 0.11 -0.06 -0.07 0.00 -1.18 0.00 0.00 59.36 58.16 1pu1 h GLU 13 Cb 0.30 -0.23 -0.03 0.00 -0.16 0.00 0.00 28.75 28.62 1pu1 h GLU 13 CO 0.00 0.69 0.17 0.82 -1.18 0.00 0.00 179.01 179.51 1pu1 h ILE 14 N 1.07 1.26 -0.88 2.32 2.04 -1.01 0.18 117.51 122.49 1pu1 h ILE 14 Ca 0.30 -0.97 0.00 0.00 1.00 0.00 0.00 64.86 65.19 1pu1 h ILE 14 Cb -0.11 0.55 -0.04 0.00 -0.74 0.00 0.00 36.82 36.48 1pu1 h ILE 14 CO -0.07 0.37 0.57 0.77 0.00 0.00 0.00 178.15 179.79 1pu1 h SER 15 N 1.06 1.03 -0.45 1.72 4.64 -0.17 -1.20 113.55 120.17 1pu1 h SER 15 Ca 0.22 -0.04 -0.04 0.00 -0.47 0.00 0.00 61.79 61.46 1pu1 h SER 15 Cb 0.37 -0.26 -0.02 0.00 -0.31 0.00 0.00 62.40 62.18 1pu1 h SER 15 CO 0.00 0.76 0.14 -1.28 -0.87 0.00 0.00 176.83 175.58 1pu1 h SER 16 N 1.20 0.66 -0.69 4.97 0.87 -0.29 0.61 113.55 120.89 1pu1 h SER 16 Ca 0.32 -0.21 -0.01 0.00 -1.23 0.00 0.00 61.79 60.67 1pu1 h SER 16 Cb -0.11 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 61.64 1pu1 h SER 16 CO -0.07 0.69 0.41 0.15 -0.53 0.00 0.00 176.83 177.49 1pu1 h PHE 17 N 0.60 0.92 -0.10 2.24 3.57 -0.36 0.13 116.94 123.94 1pu1 h PHE 17 Ca 0.15 -0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.58 1pu1 h PHE 17 Cb 0.27 -0.30 0.00 0.00 2.79 0.00 0.00 35.95 38.71 1pu1 h PHE 17 CO 0.01 0.63 -0.18 -0.07 -2.23 0.00 0.00 178.31 176.47 1pu1 h LEU 18 N 0.95 0.33 -0.27 0.59 3.38 -1.07 -0.30 115.31 118.90 1pu1 h LEU 18 Ca 0.25 -0.55 0.02 0.00 0.09 0.00 0.00 57.88 57.69 1pu1 h LEU 18 Cb -0.02 -0.09 -0.03 0.00 0.09 0.00 0.00 40.66 40.61 1pu1 h LEU 18 CO -0.05 0.82 0.12 -0.74 0.09 0.00 0.00 178.44 178.68 1pu1 h HIS 19 N -0.15 0.21 -0.89 1.13 2.76 -0.77 -1.16 115.15 116.29 1pu1 h HIS 19 Ca 0.01 0.01 -0.00 0.00 -2.20 0.00 0.00 60.37 58.19 1pu1 h HIS 19 Cb 0.76 -0.06 -0.04 0.00 1.55 0.00 0.00 27.41 29.62 1pu1 h HIS 19 CO 0.11 0.11 0.55 -0.97 -1.30 0.00 0.00 177.93 176.43 1pu1 h ASN 20 N 0.25 1.05 -0.31 3.26 -1.24 -0.77 -0.39 115.58 117.43 1pu1 h ASN 20 Ca 0.12 -0.06 -0.00 0.00 0.71 0.00 0.00 56.30 57.07 1pu1 h ASN 20 Cb 0.06 -0.27 -0.01 0.00 0.73 0.00 0.00 38.32 38.83 1pu1 h ASN 20 CO -0.10 0.80 0.18 0.74 -1.29 0.00 0.00 177.43 177.76 1pu1 h THR 21 N 1.21 1.11 -0.33 -3.57 2.02 -0.46 0.18 112.91 113.08 1pu1 h THR 21 Ca 0.32 -0.28 -0.02 0.00 0.77 0.00 0.00 66.41 67.20 1pu1 h THR 21 Cb -0.08 0.74 -0.01 0.00 -1.74 0.00 0.00 68.15 67.06 1pu1 h THR 21 CO -0.06 0.11 0.12 0.40 0.37 0.00 0.00 175.52 176.46 1pu1 h ILE 22 N 0.40 1.19 -0.02 3.11 2.04 -1.07 -0.30 117.51 122.87 1pu1 h ILE 22 Ca 0.11 -0.60 0.01 0.00 1.00 0.00 0.00 64.86 65.38 1pu1 h ILE 22 Cb 0.02 0.98 -0.01 0.00 -0.74 0.00 0.00 36.82 37.07 1pu1 h ILE 22 CO -0.02 0.21 -0.04 -1.28 0.00 0.00 0.00 178.15 177.02 1pu1 h SER 23 N 0.38 -0.12 -0.67 1.72 0.87 -0.68 0.13 113.55 115.17 1pu1 h SER 23 Ca 0.11 0.02 -0.05 0.00 -1.23 0.00 0.00 61.79 60.64 1pu1 h SER 23 Cb 0.21 0.06 -0.03 0.00 -0.44 0.00 0.00 62.40 62.19 1pu1 h SER 23 CO -0.01 -0.06 0.24 0.44 -0.53 0.00 0.00 176.83 176.91 1pu1 h ASP 24 N -0.06 0.98 -0.37 6.23 3.32 -0.67 -0.24 116.42 125.60 1pu1 h ASP 24 Ca 0.02 -0.16 -0.01 0.00 0.02 0.00 0.00 57.03 56.90 1pu1 h ASP 24 Cb 0.10 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.37 1pu1 h ASP 24 CO -0.06 0.90 0.19 0.15 -1.72 0.00 0.00 179.24 178.70 1pu1 h PHE 25 N 1.02 0.53 0.30 4.55 3.04 -0.56 0.81 116.94 126.63 1pu1 h PHE 25 Ca 0.23 -0.02 -0.01 0.00 3.98 0.00 0.00 57.97 62.14 1pu1 h PHE 25 Cb 0.26 -0.17 0.00 0.00 2.56 0.00 0.00 35.95 38.60 1pu1 h PHE 25 CO 0.02 0.44 -0.15 0.82 -2.02 0.00 0.00 178.31 177.43 1pu1 h ILE 26 N 0.47 0.70 0.00 1.41 2.04 -0.50 -1.73 117.51 119.90 1pu1 h ILE 26 Ca 0.13 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.98 1pu1 h ILE 26 Cb 0.11 0.70 -0.00 0.00 -0.74 0.00 0.00 36.82 36.89 1pu1 h ILE 26 CO -0.02 0.00 -0.03 -0.07 0.00 0.00 0.00 178.15 178.03 1pu1 h LEU 27 N -0.40 0.00 0.00 1.44 4.07 -0.91 0.26 115.31 119.77 1pu1 h LEU 27 Ca -0.04 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.92 1pu1 h LEU 27 Cb 0.31 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.05 1pu1 h LEU 27 CO 0.06 0.03 0.00 0.29 -1.08 0.00 0.00 178.44 177.74 1pu1 n LYS 28 N -4.20 0.12 0.00 1.13 5.02 0.27 -4.29 118.16 116.20 1pu1 n LYS 28 Ca -0.03 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.27 1pu1 n LYS 28 Cb 0.11 -1.50 0.00 0.00 -0.02 0.00 0.00 35.03 33.62 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 -1.44 2.47 -3.73 1.97 5.12 -0.01 -5.06 116.66 115.98 1pu1 n ARG 29 Ca 0.09 0.00 -0.13 0.00 -1.93 0.00 0.00 57.85 55.88 1pu1 n ARG 29 Cb 0.31 -0.93 -0.10 0.00 -1.16 0.00 0.00 32.46 30.58 1pu1 n ARG 29 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1pu1 s VAL 30 N -1.81 0.01 0.15 1.55 0.11 0.72 -5.03 120.40 116.10 1pu1 s VAL 30 Ca 0.00 -0.09 -0.30 0.00 -2.93 0.00 0.00 61.98 58.67 1pu1 s VAL 30 Cb 0.00 -0.60 -0.07 0.00 -1.53 0.00 0.00 36.38 34.19 1pu1 s VAL 30 CO 0.00 -0.05 0.94 -0.55 -3.33 0.00 0.00 175.10 172.11 1pu1 s SER 31 N -0.12 7.53 0.61 3.54 0.15 -1.26 -3.85 113.70 120.30 1pu1 s SER 31 Ca -0.03 1.83 0.28 0.00 0.70 0.00 0.00 55.95 58.73 1pu1 s SER 31 Cb -0.03 -2.59 1.41 0.00 -1.71 0.00 0.00 66.02 63.10 1pu1 s SER 31 CO 0.02 0.02 1.82 0.00 1.20 0.00 0.00 173.24 176.29 1pu1 h ALA 32 N 5.08 2.10 0.00 5.45 0.00 -1.90 -0.77 119.26 129.22 1pu1 h ALA 32 Ca -0.44 -0.01 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 -0.76 -0.02 1.63 0.00 0.00 0.00 179.25 180.80 1pu1 n LYS 33 N -3.49 0.04 0.00 0.00 5.02 -1.26 -3.48 118.16 115.00 1pu1 n LYS 33 Ca 0.08 0.03 0.04 0.00 -2.02 0.00 0.00 58.31 56.44 1pu1 n LYS 33 Cb 0.71 -1.55 0.01 0.00 -0.02 0.00 0.00 35.03 34.18 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 -1.62 1.70 -3.49 1.97 0.28 -0.34 -4.98 120.64 114.15 1pu1 n GLU 34 Ca 0.07 -0.62 -0.37 0.00 -0.16 0.00 0.00 57.16 56.07 1pu1 n GLU 34 Cb 0.35 -1.03 -0.07 0.00 1.43 0.00 0.00 31.44 32.12 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 -0.99 5.27 -0.06 3.84 1.01 -0.91 -0.83 121.20 128.54 1pu1 s ILE 35 Ca 0.07 0.58 -0.27 0.00 0.00 0.00 0.00 60.65 61.03 1pu1 s ILE 35 Cb 0.06 -3.66 -0.22 0.00 0.01 0.00 0.00 42.46 38.65 1pu1 s ILE 35 CO 0.16 0.34 1.12 0.58 0.00 0.00 0.00 174.94 177.14 1pu1 h VAL 36 N 4.83 1.51 -2.72 2.92 2.07 -0.54 -3.45 116.25 120.87 1pu1 h VAL 36 Ca -0.39 -1.50 0.09 0.00 0.82 0.00 0.00 66.70 65.71 1pu1 h VAL 36 Cb 1.16 2.53 -0.03 0.00 -1.52 0.00 0.00 31.29 33.44 1pu1 h VAL 36 CO 0.74 0.39 0.42 -0.62 0.02 0.00 0.00 177.57 178.51 1pu1 s ASP 37 N -5.85 -0.05 -0.02 0.57 -1.08 -1.02 -5.04 116.67 104.18 1pu1 s ASP 37 Ca -0.17 -0.80 0.01 0.00 -0.52 0.00 0.00 52.55 51.07 1pu1 s ASP 37 Cb 0.00 0.65 0.01 0.00 -1.46 0.00 0.00 42.92 42.13 1pu1 s ASP 37 CO 0.68 -1.27 -0.02 0.27 0.52 0.00 0.00 175.17 175.35 1pu1 s ILE 38 N -2.58 0.25 -0.24 4.11 -4.36 -1.26 -1.00 121.20 116.11 1pu1 s ILE 38 Ca 0.17 -0.03 -0.09 0.00 -0.26 0.00 0.00 60.65 60.44 1pu1 s ILE 38 Cb -0.04 -0.28 -0.04 0.00 1.25 0.00 0.00 42.46 43.35 1pu1 s ILE 38 CO 0.07 0.12 0.11 -1.81 0.24 0.00 0.00 174.94 173.68 1pu1 s ASP 39 N 0.54 5.58 -0.10 4.36 1.01 -0.31 -4.99 116.67 122.77 1pu1 s ASP 39 Ca -0.06 -0.06 -0.00 0.00 0.71 0.00 0.00 52.55 53.14 1pu1 s ASP 39 Cb -0.09 -2.00 0.02 0.00 1.01 0.00 0.00 42.92 41.86 1pu1 s ASP 39 CO -0.01 0.02 -0.06 -0.63 0.21 0.00 0.00 175.17 174.70 1pu1 s ILE 40 N 1.31 0.85 -0.20 0.77 1.01 -1.26 -0.19 121.20 123.50 1pu1 s ILE 40 Ca 0.06 -0.19 0.01 0.00 0.00 0.00 0.00 60.65 60.53 1pu1 s ILE 40 Cb -0.15 -0.89 0.03 0.00 0.01 0.00 0.00 42.46 41.46 1pu1 s ILE 40 CO 0.05 0.33 -0.18 -0.89 0.00 0.00 0.00 174.94 174.26 1pu1 s THR 41 N 1.66 2.13 -0.15 2.92 2.01 0.42 -5.02 115.64 119.61 1pu1 s THR 41 Ca 0.03 -1.08 -0.00 0.00 0.31 0.00 0.00 61.69 60.95 1pu1 s THR 41 Cb -0.13 -1.97 -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 2.79 -0.04 3.82 1.01 -1.26 -0.57 120.40 127.41 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 0.51 -0.21 -0.76 0.00 0.00 0.00 175.10 174.53 1pu1 s LEU 43 N 0.75 2.31 -0.01 3.92 1.43 0.15 -4.99 118.68 122.24 1pu1 s LEU 43 Ca -0.06 -0.38 0.00 0.00 -1.03 0.00 0.00 54.13 52.67 1pu1 s LEU 43 Cb -0.15 -1.43 0.01 0.00 0.03 0.00 0.00 46.19 44.65 1pu1 s LEU 43 CO 0.01 0.31 0.01 -0.69 0.23 0.00 0.00 176.35 176.22 1pu1 s VAL 44 N -0.56 0.02 0.09 -1.59 1.01 -1.26 -0.75 120.40 117.35 1pu1 s VAL 44 Ca 0.08 0.06 -0.09 0.00 0.00 0.00 0.00 61.98 62.03 1pu1 s VAL 44 Cb -0.11 -0.07 -0.00 0.00 0.00 0.00 0.00 36.38 36.20 1pu1 s VAL 44 CO 0.00 0.04 0.19 -0.70 0.00 0.00 0.00 175.10 174.64 1pu1 s GLU 45 N 0.40 0.84 -0.26 2.72 2.12 0.36 -5.00 118.70 119.88 1pu1 s GLU 45 Ca -0.03 -0.94 -0.02 0.00 0.36 0.00 0.00 54.97 54.33 1pu1 s GLU 45 Cb -0.05 0.34 0.08 0.00 0.26 0.00 0.00 34.13 34.76 1pu1 s GLU 45 CO -0.01 -0.27 0.08 -0.47 -0.54 0.00 0.00 175.26 174.05 1pu1 s TYR 46 N -3.81 1.18 -0.53 5.30 6.14 -1.26 -0.78 117.35 123.59 1pu1 s TYR 46 Ca 0.04 -1.23 0.04 0.00 0.64 0.00 0.00 57.07 56.57 1pu1 s TYR 46 Cb 0.05 -1.29 0.17 0.00 0.42 0.00 0.00 41.96 41.30 1pu1 s TYR 46 CO -0.11 -0.76 0.39 0.99 0.64 0.00 0.00 175.55 176.70 1pu1 s THR 47 N 1.80 1.43 0.00 4.34 2.01 -1.26 -4.89 115.64 119.07 1pu1 s THR 47 Ca 0.05 -3.28 0.00 0.00 0.31 0.00 0.00 61.69 58.78 1pu1 s THR 47 Cb -0.17 -1.96 0.00 0.00 0.01 0.00 0.00 72.50 70.38 1pu1 s THR 47 CO -0.21 -1.12 0.00 -0.67 -0.69 0.00 0.00 174.62 171.94 1pu1 n ASP 48 N 2.57 0.00 -4.96 3.53 2.03 -1.26 -4.82 116.55 113.64 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 -0.02 0.00 -0.72 0.00 0.00 41.12 40.79 1pu1 n ASP 48 CO 0.00 0.00 0.00 -1.83 -1.92 0.00 0.00 177.20 173.45 1pu1 s GLU 49 N 0.00 3.40 -0.17 -0.67 -1.05 -1.26 -5.10 118.70 113.85 1pu1 s GLU 49 Ca 0.00 -0.77 -0.24 0.00 -0.15 0.00 0.00 54.97 53.80 1pu1 s GLU 49 Cb 0.00 -2.87 -0.02 0.00 -0.44 0.00 0.00 34.13 30.80 1pu1 s GLU 49 CO 0.00 0.43 0.79 -1.17 0.95 0.00 0.00 175.26 176.27 1pu1 s LEU 50 N -3.93 4.18 -0.04 1.83 2.96 -1.26 -4.28 118.68 118.14 1pu1 s LEU 50 Ca 0.34 1.12 0.06 0.00 -0.22 0.00 0.00 54.13 55.43 1pu1 s LEU 50 Cb -0.09 -3.17 -0.01 0.00 0.50 0.00 0.00 46.19 43.42 1pu1 s LEU 50 CO 0.29 -0.37 -0.21 -0.75 -1.32 0.00 0.00 176.35 173.99 1pu1 s LYS 51 N 2.06 2.03 0.03 1.98 2.47 0.04 -5.01 119.74 123.32 1pu1 s LYS 51 Ca 0.37 -0.76 0.02 0.00 -1.56 0.00 0.00 55.97 54.04 1pu1 s LYS 51 Cb -0.16 -1.80 -0.02 0.00 -1.46 0.00 0.00 37.83 34.39 1pu1 s LYS 51 CO 0.12 0.36 -0.07 0.08 0.16 0.00 0.00 175.35 176.01 1pu1 s VAL 52 N -0.21 0.49 0.01 4.02 1.01 -1.26 -0.48 120.40 123.99 1pu1 s VAL 52 Ca 0.00 -0.78 0.01 0.00 0.00 0.00 0.00 61.98 61.22 1pu1 s VAL 52 Cb -0.11 -0.52 -0.01 0.00 0.00 0.00 0.00 36.38 35.74 1pu1 s VAL 52 CO 0.02 -0.21 -0.05 -1.81 0.00 0.00 0.00 175.10 173.05 1pu1 s ASP 53 N -1.07 0.55 -0.06 3.32 1.01 0.07 -4.99 116.67 115.50 1pu1 s ASP 53 Ca -0.06 -0.28 0.01 0.00 0.71 0.00 0.00 52.55 52.94 1pu1 s ASP 53 Cb -0.07 -0.00 0.02 0.00 1.01 0.00 0.00 42.92 43.87 1pu1 s ASP 53 CO 0.00 -0.08 -0.07 -0.63 0.21 0.00 0.00 175.17 174.60 1pu1 s ILE 54 N -0.67 0.78 -0.04 0.77 1.01 -1.26 -0.68 121.20 121.10 1pu1 s ILE 54 Ca -0.04 -0.24 0.02 0.00 0.00 0.00 0.00 60.65 60.38 1pu1 s ILE 54 Cb -0.05 -0.77 0.01 0.00 0.01 0.00 0.00 42.46 41.66 1pu1 s ILE 54 CO -0.00 0.29 -0.08 -0.44 0.00 0.00 0.00 174.94 174.70 1pu1 s SER 55 N 0.98 1.28 0.02 3.58 0.01 0.26 -5.02 113.70 114.81 1pu1 s SER 55 Ca -0.10 -0.20 0.04 0.00 1.31 0.00 0.00 55.95 57.01 1pu1 s SER 55 Cb -0.14 -0.53 -0.02 0.00 0.21 0.00 0.00 66.02 65.54 1pu1 s SER 55 CO 0.00 0.01 -0.12 0.00 0.41 0.00 0.00 173.24 173.54 1pu1 s ALA 56 N 0.60 1.02 0.01 1.44 0.00 -1.26 -0.43 121.76 123.14 1pu1 s ALA 56 Ca -0.10 -0.68 0.02 0.00 0.00 0.00 0.00 51.96 51.19 1pu1 s ALA 56 Cb -0.13 -0.18 -0.01 0.00 0.00 0.00 0.00 23.12 22.80 1pu1 s ALA 56 CO 0.01 0.20 -0.06 -2.00 0.00 0.00 0.00 175.76 173.92 1pu1 s GLU 57 N -0.83 0.44 -0.24 0.00 2.56 0.74 -5.00 118.70 116.36 1pu1 s GLU 57 Ca 0.02 -0.39 0.00 0.00 0.00 0.00 0.00 54.97 54.60 1pu1 s GLU 57 Cb -0.07 -0.34 0.07 0.00 2.00 0.00 0.00 34.13 35.80 1pu1 s GLU 57 CO 0.01 0.08 -0.01 -1.17 -0.56 0.00 0.00 175.26 173.61 1pu1 s LEU 58 N -0.66 2.40 -0.46 2.70 2.96 -1.26 -1.16 118.68 123.19 1pu1 s LEU 58 Ca -0.03 -1.24 -0.18 0.00 -0.22 0.00 0.00 54.13 52.46 1pu1 s LEU 58 Cb -0.05 -1.05 0.04 0.00 0.50 0.00 0.00 46.19 45.64 1pu1 s LEU 58 CO -0.00 -0.29 0.51 -0.31 -1.32 0.00 0.00 176.35 174.94 1pu1 s TYR 59 N 1.49 3.13 0.43 5.38 2.02 -0.17 -5.03 117.35 124.60 1pu1 s TYR 59 Ca -0.01 -0.51 -0.17 0.00 -0.37 0.00 0.00 57.07 56.01 1pu1 s TYR 59 Cb -0.18 -3.19 -0.09 0.00 -0.40 0.00 0.00 41.96 38.10 1pu1 s TYR 59 CO -0.09 -0.84 0.89 -0.51 -1.57 0.00 0.00 175.55 173.42 1pu1 s LEU 60 N 2.26 3.85 0.55 -1.29 2.01 -1.26 0.14 118.68 124.94 1pu1 s LEU 60 Ca 0.12 1.48 -0.21 0.00 0.01 0.00 0.00 54.13 55.53 1pu1 s LEU 60 Cb -0.19 -4.35 -0.06 0.00 0.01 0.00 0.00 46.19 41.60 1pu1 s LEU 60 CO 0.12 -0.40 1.16 -0.67 1.01 0.00 0.00 176.35 177.57 1pu1 n ASP 61 N -0.97 1.76 0.00 2.29 2.03 -0.01 -4.52 116.55 117.13 1pu1 n ASP 61 Ca 0.05 0.92 0.04 0.00 0.52 0.00 0.00 54.79 56.33 1pu1 n ASP 61 Cb 0.54 -1.47 0.20 0.00 -0.72 0.00 0.00 41.12 39.67 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 -0.83 0.15 -0.11 -0.67 0.28 -1.26 -1.12 120.64 117.07 1pu1 n GLU 62 Ca 0.11 0.15 0.04 0.00 -0.16 0.00 0.00 57.16 57.31 1pu1 n GLU 62 Cb 0.45 -1.50 0.10 0.00 1.43 0.00 0.00 31.44 31.92 1pu1 n GLU 62 CO 0.00 0.00 0.00 1.28 -0.16 0.00 0.00 177.13 178.25 1pu1 n LEU 63 N -1.20 2.55 -4.15 -1.84 4.77 -1.26 -5.05 117.00 110.81 1pu1 n LEU 63 Ca 0.04 -1.88 -0.20 0.00 -0.03 0.00 0.00 56.01 53.95 1pu1 n LEU 63 Cb 0.05 -0.15 -0.13 0.00 -2.33 0.00 0.00 43.42 40.86 1pu1 n LEU 63 CO 0.05 0.63 -0.46 -0.44 -1.33 0.00 0.00 177.39 175.84 1pu1 s SER 64 N -0.96 1.67 -0.34 -1.43 0.01 -0.28 -5.13 113.70 107.24 1pu1 s SER 64 Ca 0.16 -0.48 0.01 0.00 1.31 0.00 0.00 55.95 56.95 1pu1 s SER 64 Cb 0.08 -0.10 0.15 0.00 0.21 0.00 0.00 66.02 66.36 1pu1 s SER 64 CO 0.11 0.02 0.33 1.51 0.41 0.00 0.00 173.24 175.62 1pu1 s ASP 65 N -1.23 1.47 1.07 2.44 -4.77 -1.26 -4.60 116.67 109.79 1pu1 s ASP 65 Ca 0.01 -1.26 -0.13 0.00 -3.30 0.00 0.00 52.55 47.87 1pu1 s ASP 65 Cb -0.08 0.49 0.19 0.00 -1.09 0.00 0.00 42.92 42.43 1pu1 s ASP 65 CO 0.01 -0.32 0.91 0.00 0.70 0.00 0.00 175.17 176.48 1pu1 n ALA 66 N 4.69 -1.68 -2.09 2.11 0.00 -1.26 -5.05 120.51 117.23 1pu1 n ALA 66 Ca 0.06 -1.24 -0.35 0.00 0.00 0.00 0.00 53.44 51.90 1pu1 n ALA 66 Cb 0.45 -0.07 -0.06 0.00 0.00 0.00 0.00 19.45 19.77 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 -4.22 6.99 -0.50 0.00 1.11 -1.26 -4.94 116.67 113.85 1pu1 s ASP 67 Ca 0.54 1.41 -0.05 0.00 0.18 0.00 0.00 52.55 54.63 1pu1 s ASP 67 Cb -0.03 -2.42 -0.12 0.00 1.07 0.00 0.00 42.92 41.42 1pu1 s ASP 67 CO 0.39 -0.05 2.44 -0.81 1.18 0.00 0.00 175.17 178.32 1pu1 n PRO 68 N 0.37 1.84 0.00 8.23 -0.04 -1.26 -2.40 135.00 141.75 1pu1 n PRO 68 Ca -0.00 -1.10 0.00 0.00 -0.04 0.00 0.00 63.50 62.36 1pu1 n PRO 68 Cb 0.52 -2.15 0.00 0.00 -0.04 0.00 0.00 33.50 31.82 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 3.16 0.00 0.33 0.55 0.00 -1.26 -5.03 105.19 102.93 1pu1 n GLY 69 Ca 0.39 0.00 0.17 0.00 0.00 0.00 0.00 46.02 46.59 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 0.39 0.01 -0.61 2.10 -1.87 0.09 117.51 117.61 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 0.87 0.00 0.00 -1.09 0.00 0.00 36.82 36.60 1pu1 h ILE 70 CO 0.00 0.00 -0.00 0.58 -1.08 0.00 0.00 178.15 177.65 1pu1 h VAL 71 N 0.00 1.58 -0.73 2.19 2.07 -1.96 -2.70 116.25 116.69 1pu1 h VAL 71 Ca 0.05 -1.86 0.08 0.00 0.82 0.00 0.00 66.70 65.79 1pu1 h VAL 71 Cb 0.36 2.82 -0.05 0.00 -1.52 0.00 0.00 31.29 32.90 1pu1 h VAL 71 CO -0.00 0.47 0.48 -0.78 0.02 0.00 0.00 177.57 177.77 1pu1 h ASP 72 N -0.82 0.63 -0.66 0.57 3.58 -1.60 0.17 116.42 118.27 1pu1 h ASP 72 Ca -0.00 0.01 -0.04 0.00 0.42 0.00 0.00 57.03 57.41 1pu1 h ASP 72 Cb 0.79 -0.12 -0.03 0.00 1.72 0.00 0.00 39.33 41.68 1pu1 h ASP 72 CO 0.00 0.39 0.24 -0.33 -2.88 0.00 0.00 179.24 176.66 1pu1 h GLU 73 N 0.70 1.01 -0.29 0.28 5.08 -1.11 0.22 114.58 120.46 1pu1 h GLU 73 Ca 0.33 -0.20 -0.15 0.00 -1.00 0.00 0.00 59.36 58.34 1pu1 h GLU 73 Cb 0.36 -0.16 -0.00 0.00 0.50 0.00 0.00 28.75 29.45 1pu1 h GLU 73 CO -0.11 0.86 -0.39 0.00 -1.00 0.00 0.00 179.01 178.36 1pu1 h ALA 74 N 1.10 0.44 0.06 3.43 0.00 -0.76 -1.28 119.26 122.25 1pu1 h ALA 74 Ca 0.22 -0.45 -0.00 0.00 0.00 0.00 0.00 54.91 54.67 1pu1 h ALA 74 Cb 0.25 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1pu1 h ALA 74 CO -0.01 0.55 -0.03 0.28 0.00 0.00 0.00 179.25 180.04 1pu1 h VAL 75 N 0.55 1.18 -0.85 0.00 2.07 -0.66 -0.61 116.25 117.93 1pu1 h VAL 75 Ca 0.03 -0.83 0.03 0.00 0.82 0.00 0.00 66.70 66.76 1pu1 h VAL 75 Cb 0.99 1.73 -0.05 0.00 -1.52 0.00 0.00 31.29 32.43 1pu1 h VAL 75 CO 0.09 0.21 0.56 -0.78 0.02 0.00 0.00 177.57 177.67 1pu1 h ASP 76 N -0.45 0.92 -0.56 0.57 3.58 -1.04 0.00 116.42 119.45 1pu1 h ASP 76 Ca -0.01 -0.01 -0.04 0.00 0.42 0.00 0.00 57.03 57.39 1pu1 h ASP 76 Cb 0.40 -0.22 -0.03 0.00 1.72 0.00 0.00 39.33 41.20 1pu1 h ASP 76 CO 0.01 0.64 0.21 0.00 -2.88 0.00 0.00 179.24 177.23 1pu1 h ALA 77 N 1.50 1.24 -0.64 -0.78 0.00 -1.01 0.31 119.26 119.87 1pu1 h ALA 77 Ca 0.34 -0.18 -0.08 0.00 0.00 0.00 0.00 54.91 54.99 1pu1 h ALA 77 Cb 0.01 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.53 1pu1 h ALA 77 CO -0.10 0.55 0.09 0.00 0.00 0.00 0.00 179.25 179.79 1pu1 h ALA 78 N 1.36 0.96 -0.53 0.00 0.00 -0.49 -0.70 119.26 119.86 1pu1 h ALA 78 Ca 0.20 -0.27 -0.04 0.00 0.00 0.00 0.00 54.91 54.80 1pu1 h ALA 78 Cb 0.21 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1pu1 h ALA 78 CO -0.01 0.65 0.17 1.88 0.00 0.00 0.00 179.25 181.94 1pu1 h TYR 79 N 0.99 0.85 -0.18 0.00 0.05 0.15 0.72 116.97 119.54 1pu1 h TYR 79 Ca 0.20 -0.08 -0.08 0.00 0.05 0.00 0.00 58.73 58.81 1pu1 h TYR 79 Cb 0.44 -0.25 -0.01 0.00 1.01 0.00 0.00 36.73 37.92 1pu1 h TYR 79 CO 0.03 0.72 -0.24 0.00 -1.05 0.00 0.00 178.16 177.63 1pu1 h ARG 80 N 0.73 0.33 -0.47 4.88 2.47 -0.38 0.23 114.38 122.16 1pu1 h ARG 80 Ca 0.17 -0.11 -0.07 0.00 -1.26 0.00 0.00 59.98 58.72 1pu1 h ARG 80 Cb 0.27 -0.03 -0.02 0.00 -1.65 0.00 0.00 29.97 28.55 1pu1 h ARG 80 CO -0.01 0.55 0.04 0.77 0.56 0.00 0.00 179.97 181.88 1pu1 h SER 81 N 0.30 0.78 -0.26 7.04 0.02 -0.90 -0.87 113.55 119.65 1pu1 h SER 81 Ca 0.05 -0.28 -0.05 0.00 -0.84 0.00 0.00 61.79 60.66 1pu1 h SER 81 Cb 0.58 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 62.91 1pu1 h SER 81 CO 0.04 0.87 -0.05 0.25 -1.14 0.00 0.00 176.83 176.80 1pu1 h LEU 82 N 0.66 0.50 -1.86 5.07 5.85 -0.44 0.88 115.31 125.97 1pu1 h LEU 82 Ca 0.14 -0.36 0.03 0.00 0.84 0.00 0.00 57.88 58.53 1pu1 h LEU 82 Cb 0.45 -0.14 -0.01 0.00 0.37 0.00 0.00 40.66 41.33 1pu1 h LEU 82 CO 0.02 0.74 0.16 -0.08 -0.34 0.00 0.00 178.44 178.94 1pu1 h GLU 83 N 0.25 0.18 0.03 1.25 4.81 -0.55 -1.14 114.58 119.42 1pu1 h GLU 83 Ca 0.07 -0.01 -0.13 0.00 -0.13 0.00 0.00 59.36 59.16 1pu1 h GLU 83 Cb 0.51 -0.04 0.01 0.00 0.63 0.00 0.00 28.75 29.86 1pu1 h GLU 83 CO 0.02 0.12 -0.52 0.77 -0.73 0.00 0.00 179.01 178.68 1pu1 h SER 84 N 0.19 0.41 -0.92 1.04 0.02 -1.02 -3.39 113.55 109.87 1pu1 h SER 84 Ca 0.10 -0.82 0.03 0.00 -0.84 0.00 0.00 61.79 60.27 1pu1 h SER 84 Cb 0.17 -0.13 -0.05 0.00 0.14 0.00 0.00 62.40 62.53 1pu1 h SER 84 CO -0.02 1.17 0.60 0.15 -1.14 0.00 0.00 176.83 177.60 1pu1 h PHE 85 N -0.31 1.12 0.00 3.45 3.04 0.40 -1.47 116.94 123.18 1pu1 h PHE 85 Ca -0.07 0.03 0.00 0.00 3.98 0.00 0.00 57.97 61.91 1pu1 h PHE 85 Cb 1.28 -0.37 0.00 0.00 2.56 0.00 0.00 35.95 39.41 1pu1 h PHE 85 CO 0.17 0.65 0.00 1.28 -2.02 0.00 0.00 178.31 178.39 1pu1 n LEU 86 N -4.50 0.00 -0.27 0.59 7.99 -0.81 -2.81 117.00 117.19 1pu1 n LEU 86 Ca 0.12 0.24 0.08 0.00 -0.01 0.00 0.00 56.01 56.44 1pu1 n LEU 86 Cb 0.09 -0.24 0.21 0.00 -0.11 0.00 0.00 43.42 43.38 1pu1 n LEU 86 CO 0.34 -0.17 0.92 -0.78 -1.51 0.00 0.00 177.39 176.20 1pu1 h ASP 87 N 0.00 -0.04 0.00 -1.43 3.58 -1.48 0.20 116.42 117.25 1pu1 h ASP 87 Ca 0.00 0.17 0.00 0.00 0.42 0.00 0.00 57.03 57.62 1pu1 h ASP 87 Cb 0.07 0.24 0.00 0.00 1.72 0.00 0.00 39.33 41.36 1pu1 h ASP 87 CO 0.00 -0.10 0.00 0.61 -2.88 0.00 0.00 179.24 176.87 1pu1 n GLY 88 N -1.37 -0.71 0.00 -0.78 0.00 -1.12 -0.52 105.19 100.69 1pu1 n GLY 88 Ca 0.16 -0.06 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -0.72 0.00 0.00 1.61 3.72 -0.01 -4.91 117.46 117.15 1pu1 n PHE 89 Ca 0.08 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.48 1pu1 n PHE 89 Cb 0.03 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.57 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 -0.20 0.00 -0.28 -1.08 3.00 -0.78 -5.11 116.66 112.21 1pu1 n ARG 90 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.84 1pu1 n ARG 90 Cb 0.05 -0.46 0.00 0.00 0.00 0.00 0.00 32.46 32.06 1pu1 n ARG 90 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72