#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 -3.85 -3.90 3.17 2.88 0.48 -4.96 113.62 107.44 1pu1 n SER 2 Ca 0.00 0.21 -0.30 0.00 -1.33 0.00 0.00 58.87 57.45 1pu1 n SER 2 Cb 0.00 -3.32 0.25 0.00 -0.75 0.00 0.00 64.21 60.39 1pu1 n SER 2 CO 0.00 0.00 0.00 -1.48 -1.23 0.00 0.00 175.04 172.33 1pu1 s LEU 3 N -5.29 0.20 0.00 2.46 0.05 -1.26 -5.09 118.68 109.75 1pu1 s LEU 3 Ca 0.00 0.90 0.03 0.00 0.05 0.00 0.00 54.13 55.12 1pu1 s LEU 3 Cb 0.00 -2.61 0.03 0.00 -2.05 0.00 0.00 46.19 41.56 1pu1 s LEU 3 CO 0.00 -4.45 0.29 0.54 -0.55 0.00 0.00 176.35 172.18 1pu1 n ARG 4 N -5.02 0.91 -1.65 1.48 1.74 -1.26 -5.06 116.66 107.80 1pu1 n ARG 4 Ca 0.10 -2.48 -0.50 0.00 -0.77 0.00 0.00 57.85 54.21 1pu1 n ARG 4 Cb 0.59 0.27 -0.05 0.00 -1.02 0.00 0.00 32.46 32.25 1pu1 n ARG 4 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74 1pu1 n LYS 5 N -1.42 1.69 -2.32 5.56 4.76 -1.26 -4.83 118.16 120.33 1pu1 n LYS 5 Ca -0.02 0.61 -0.42 0.00 -2.87 0.00 0.00 58.31 55.61 1pu1 n LYS 5 Cb 0.45 -2.34 -0.02 0.00 -1.84 0.00 0.00 35.03 31.28 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 1.47 3.49 0.00 -0.35 1.43 -1.26 -4.68 118.68 118.79 1pu1 s LEU 6 Ca 0.85 0.61 -0.00 0.00 -1.03 0.00 0.00 54.13 54.56 1pu1 s LEU 6 Cb -0.82 -3.29 0.00 0.00 0.03 0.00 0.00 46.19 42.11 1pu1 s LEU 6 CO 0.46 -1.62 0.40 1.07 0.23 0.00 0.00 176.35 176.89 1pu1 n THR 7 N 7.03 0.00 0.18 5.49 5.66 -1.26 -4.93 114.28 126.44 1pu1 n THR 7 Ca 0.16 -1.60 0.00 0.00 -3.05 0.00 0.00 64.05 59.55 1pu1 n THR 7 Cb 0.49 0.96 0.00 0.00 -1.55 0.00 0.00 70.33 70.22 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 -0.50 0.18 0.14 1.09 4.71 -1.26 -0.91 120.64 124.08 1pu1 n GLU 8 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57.16 57.16 1pu1 n GLU 8 Cb 0.51 -1.40 0.00 0.00 -1.01 0.00 0.00 31.44 29.54 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 0.89 -0.53 0.38 0.62 0.00 -1.26 -4.81 105.19 100.48 1pu1 n GLY 9 Ca 0.00 0.05 -0.00 0.00 0.00 0.00 0.00 46.02 46.07 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 1.10 -0.66 1.61 5.19 -1.74 0.77 116.42 122.69 1pu1 h ASP 10 Ca 0.00 -0.02 -0.08 0.00 -0.62 0.00 0.00 57.03 56.31 1pu1 h ASP 10 Cb 0.00 -0.26 -0.03 0.00 0.18 0.00 0.00 39.33 39.22 1pu1 h ASP 10 CO 0.00 0.77 0.09 -0.07 -3.12 0.00 0.00 179.24 176.91 1pu1 h LEU 11 N 1.28 1.07 -0.29 1.55 3.38 -1.37 -0.25 115.31 120.69 1pu1 h LEU 11 Ca 0.39 -0.26 -0.13 0.00 0.09 0.00 0.00 57.88 57.96 1pu1 h LEU 11 Cb -0.05 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.42 1pu1 h LEU 11 CO -0.11 1.07 -0.33 -0.78 0.09 0.00 0.00 178.44 178.37 1pu1 h ASP 12 N 1.04 0.79 -0.62 -0.43 3.58 -1.64 -0.56 116.42 118.58 1pu1 h ASP 12 Ca 0.20 -0.49 0.05 0.00 0.42 0.00 0.00 57.03 57.22 1pu1 h ASP 12 Cb 0.46 -0.22 -0.05 0.00 1.72 0.00 0.00 39.33 41.24 1pu1 h ASP 12 CO 0.02 1.12 0.35 -0.33 -2.88 0.00 0.00 179.24 177.51 1pu1 h GLU 13 N 0.49 0.63 -0.42 0.28 4.39 -0.74 0.14 114.58 119.35 1pu1 h GLU 13 Ca 0.04 -0.04 -0.04 0.00 0.34 0.00 0.00 59.36 59.66 1pu1 h GLU 13 Cb 0.91 -0.14 -0.02 0.00 -0.10 0.00 0.00 28.75 29.41 1pu1 h GLU 13 CO 0.08 0.42 0.09 0.82 -1.16 0.00 0.00 179.01 179.26 1pu1 h ILE 14 N 0.65 1.24 -0.73 3.13 2.04 -0.96 0.70 117.51 123.57 1pu1 h ILE 14 Ca 0.27 -0.83 0.03 0.00 1.00 0.00 0.00 64.86 65.34 1pu1 h ILE 14 Cb 0.15 0.97 -0.04 0.00 -0.74 0.00 0.00 36.82 37.15 1pu1 h ILE 14 CO -0.16 0.29 0.46 -1.28 0.00 0.00 0.00 178.15 177.45 1pu1 h SER 15 N 0.55 0.76 -0.64 1.72 0.87 -0.68 -1.26 113.55 114.87 1pu1 h SER 15 Ca 0.13 -0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.67 1pu1 h SER 15 Cb 0.34 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 62.10 1pu1 h SER 15 CO 0.00 0.53 0.33 0.77 -0.53 0.00 0.00 176.83 177.93 1pu1 h SER 16 N 0.90 0.81 -0.67 6.23 4.64 -0.38 -0.78 113.55 124.31 1pu1 h SER 16 Ca 0.29 -0.11 -0.01 0.00 -0.47 0.00 0.00 61.79 61.49 1pu1 h SER 16 Cb 0.01 -0.21 -0.03 0.00 -0.31 0.00 0.00 62.40 61.86 1pu1 h SER 16 CO -0.11 0.69 0.36 0.15 -0.87 0.00 0.00 176.83 177.05 1pu1 h PHE 17 N 0.87 0.92 -0.18 4.77 3.57 -0.38 0.39 116.94 126.91 1pu1 h PHE 17 Ca 0.22 -0.03 -0.08 0.00 3.53 0.00 0.00 57.97 61.61 1pu1 h PHE 17 Cb 0.07 -0.29 -0.00 0.00 2.79 0.00 0.00 35.95 38.51 1pu1 h PHE 17 CO -0.00 0.66 -0.21 -0.07 -2.23 0.00 0.00 178.31 176.46 1pu1 h LEU 18 N 0.92 0.49 -0.17 0.59 3.38 -1.07 -0.11 115.31 119.34 1pu1 h LEU 18 Ca 0.23 -0.50 0.00 0.00 0.09 0.00 0.00 57.88 57.71 1pu1 h LEU 18 Cb 0.05 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 1pu1 h LEU 18 CO -0.04 0.89 0.10 -0.74 0.09 0.00 0.00 178.44 178.75 1pu1 h HIS 19 N 0.10 0.19 -0.64 1.13 2.76 -1.02 -1.79 115.15 115.89 1pu1 h HIS 19 Ca 0.02 0.01 -0.03 0.00 -2.20 0.00 0.00 60.37 58.17 1pu1 h HIS 19 Cb 0.76 -0.06 -0.03 0.00 1.55 0.00 0.00 27.41 29.63 1pu1 h HIS 19 CO 0.09 0.12 0.27 -0.91 -1.30 0.00 0.00 177.93 176.20 1pu1 h ASN 20 N 0.21 0.83 -0.56 3.26 2.35 -0.94 -0.93 115.58 119.82 1pu1 h ASN 20 Ca 0.06 -0.10 -0.00 0.00 -0.55 0.00 0.00 56.30 55.71 1pu1 h ASN 20 Cb -0.01 -0.21 -0.03 0.00 0.05 0.00 0.00 38.32 38.12 1pu1 h ASN 20 CO -0.02 0.73 0.33 0.74 -1.65 0.00 0.00 177.43 177.56 1pu1 h THR 21 N 0.91 1.17 -0.29 2.81 2.02 -0.53 0.16 112.91 119.16 1pu1 h THR 21 Ca 0.22 -0.40 -0.04 0.00 0.77 0.00 0.00 66.41 66.96 1pu1 h THR 21 Cb 0.14 0.43 -0.01 0.00 -1.74 0.00 0.00 68.15 66.97 1pu1 h THR 21 CO -0.02 0.18 0.03 0.40 0.37 0.00 0.00 175.52 176.48 1pu1 h ILE 22 N 0.75 1.24 -0.10 3.11 2.04 -1.13 -1.15 117.51 122.27 1pu1 h ILE 22 Ca 0.20 -0.85 0.02 0.00 1.00 0.00 0.00 64.86 65.23 1pu1 h ILE 22 Cb -0.00 1.22 -0.02 0.00 -0.74 0.00 0.00 36.82 37.28 1pu1 h ILE 22 CO -0.04 0.28 -0.05 -1.28 0.00 0.00 0.00 178.15 177.06 1pu1 h SER 23 N 0.31 -0.16 -0.88 1.72 0.87 -0.71 -0.29 113.55 114.41 1pu1 h SER 23 Ca 0.09 0.04 0.02 0.00 -1.23 0.00 0.00 61.79 60.71 1pu1 h SER 23 Cb 0.37 0.09 -0.05 0.00 -0.44 0.00 0.00 62.40 62.38 1pu1 h SER 23 CO 0.01 -0.06 0.58 0.44 -0.53 0.00 0.00 176.83 177.27 1pu1 h ASP 24 N -0.04 0.99 -0.32 6.23 5.19 -0.70 0.47 116.42 128.24 1pu1 h ASP 24 Ca 0.06 -0.02 -0.03 0.00 -0.62 0.00 0.00 57.03 56.42 1pu1 h ASP 24 Cb 0.12 -0.24 -0.01 0.00 0.18 0.00 0.00 39.33 39.38 1pu1 h ASP 24 CO -0.13 0.70 0.10 0.15 -3.12 0.00 0.00 179.24 176.94 1pu1 h PHE 25 N 1.16 0.52 0.29 4.55 3.04 -0.69 -1.56 116.94 124.25 1pu1 h PHE 25 Ca 0.33 -0.05 -0.01 0.00 3.98 0.00 0.00 57.97 62.21 1pu1 h PHE 25 Cb -0.08 -0.15 0.00 0.00 2.56 0.00 0.00 35.95 38.29 1pu1 h PHE 25 CO -0.00 0.53 -0.14 0.82 -2.02 0.00 0.00 178.31 177.50 1pu1 h ILE 26 N 0.36 0.73 0.00 1.41 2.04 -0.79 -1.86 117.51 119.40 1pu1 h ILE 26 Ca 0.10 -0.11 -0.00 0.00 1.00 0.00 0.00 64.86 65.85 1pu1 h ILE 26 Cb 0.26 0.80 -0.00 0.00 -0.74 0.00 0.00 36.82 37.13 1pu1 h ILE 26 CO -0.00 0.02 -0.01 -0.07 0.00 0.00 0.00 178.15 178.09 1pu1 h LEU 27 N -0.44 0.00 -1.53 1.44 -0.00 -0.89 0.18 115.31 114.06 1pu1 h LEU 27 Ca -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.84 1pu1 h LEU 27 Cb 0.34 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.00 1pu1 h LEU 27 CO 0.06 0.01 -0.00 0.29 -0.00 0.00 0.00 178.44 178.80 1pu1 n LYS 28 N -3.18 2.05 0.00 1.13 5.02 -0.59 -4.57 118.16 118.02 1pu1 n LYS 28 Ca -0.02 -1.53 0.00 0.00 -2.02 0.00 0.00 58.31 54.74 1pu1 n LYS 28 Cb 0.14 -1.47 0.00 0.00 -0.02 0.00 0.00 35.03 33.68 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 0.86 2.66 -3.90 1.97 3.00 -0.13 -5.06 116.66 116.06 1pu1 n ARG 29 Ca 0.16 0.00 -0.10 0.00 -0.00 0.00 0.00 57.85 57.91 1pu1 n ARG 29 Cb 0.50 -0.87 -0.09 0.00 0.00 0.00 0.00 32.46 32.00 1pu1 n ARG 29 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.63 178.17 1pu1 s VAL 30 N -1.68 0.12 -0.12 5.15 0.11 0.43 -4.99 120.40 119.41 1pu1 s VAL 30 Ca 0.00 -0.96 -0.29 0.00 -2.93 0.00 0.00 61.98 57.79 1pu1 s VAL 30 Cb 0.00 -0.78 -0.02 0.00 -1.53 0.00 0.00 36.38 34.05 1pu1 s VAL 30 CO 0.00 -0.53 1.18 -0.55 -3.33 0.00 0.00 175.10 171.86 1pu1 s SER 31 N -1.94 7.04 0.60 3.54 0.15 -1.26 -4.16 113.70 117.67 1pu1 s SER 31 Ca -0.07 1.67 0.28 0.00 0.70 0.00 0.00 55.95 58.53 1pu1 s SER 31 Cb -0.03 -2.55 1.44 0.00 -1.71 0.00 0.00 66.02 63.17 1pu1 s SER 31 CO -0.03 -0.64 1.84 0.00 1.20 0.00 0.00 173.24 175.61 1pu1 h ALA 32 N 7.67 2.09 0.00 5.45 0.00 -1.90 0.58 119.26 133.15 1pu1 h ALA 32 Ca -0.29 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.61 1pu1 h ALA 32 Cb 1.12 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.95 1pu1 h ALA 32 CO 0.92 -0.73 0.00 1.17 0.00 0.00 0.00 179.25 180.62 1pu1 n LYS 33 N -3.52 0.11 0.00 0.00 4.81 -1.26 -1.88 118.16 116.43 1pu1 n LYS 33 Ca 0.07 0.33 0.11 0.00 -0.87 0.00 0.00 58.31 57.96 1pu1 n LYS 33 Cb 0.68 -1.71 0.06 0.00 0.02 0.00 0.00 35.03 34.08 1pu1 n LYS 33 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 1pu1 n GLU 34 N -1.92 0.05 -3.39 1.64 1.02 0.19 -4.92 120.64 113.31 1pu1 n GLU 34 Ca 0.03 -0.00 -0.38 0.00 -0.02 0.00 0.00 57.16 56.79 1pu1 n GLU 34 Cb 0.22 -1.52 -0.07 0.00 -0.02 0.00 0.00 31.44 30.05 1pu1 n GLU 34 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 1pu1 s ILE 35 N -3.04 5.21 -0.01 -3.67 1.01 -0.79 -0.51 121.20 119.40 1pu1 s ILE 35 Ca 0.08 0.71 -0.25 0.00 0.00 0.00 0.00 60.65 61.19 1pu1 s ILE 35 Cb 0.16 -3.73 -0.19 0.00 0.01 0.00 0.00 42.46 38.72 1pu1 s ILE 35 CO 0.79 0.26 1.26 0.58 0.00 0.00 0.00 174.94 177.83 1pu1 h VAL 36 N 4.99 1.23 -2.77 2.92 2.07 -0.52 -3.46 116.25 120.71 1pu1 h VAL 36 Ca -0.37 -1.00 0.08 0.00 0.82 0.00 0.00 66.70 66.24 1pu1 h VAL 36 Cb 1.16 1.87 -0.04 0.00 -1.52 0.00 0.00 31.29 32.77 1pu1 h VAL 36 CO 0.72 0.25 0.37 -0.62 0.02 0.00 0.00 177.57 178.31 1pu1 s ASP 37 N -5.56 -0.10 0.01 0.57 -1.08 -1.01 -5.04 116.67 104.47 1pu1 s ASP 37 Ca -0.15 -0.76 0.03 0.00 -0.52 0.00 0.00 52.55 51.15 1pu1 s ASP 37 Cb 0.02 0.68 -0.01 0.00 -1.46 0.00 0.00 42.92 42.14 1pu1 s ASP 37 CO 0.64 -1.31 -0.11 0.27 0.52 0.00 0.00 175.17 175.19 1pu1 s ILE 38 N -2.90 0.84 -0.11 4.11 -4.36 -1.26 -1.11 121.20 116.41 1pu1 s ILE 38 Ca 0.15 -0.68 0.03 0.00 -0.26 0.00 0.00 60.65 59.88 1pu1 s ILE 38 Cb -0.04 -0.75 0.01 0.00 1.25 0.00 0.00 42.46 42.93 1pu1 s ILE 38 CO 0.07 0.07 -0.20 -1.81 0.24 0.00 0.00 174.94 173.31 1pu1 s ASP 39 N -0.69 2.84 -0.07 4.36 1.01 -0.76 -5.00 116.67 118.35 1pu1 s ASP 39 Ca 0.01 -0.53 0.01 0.00 0.71 0.00 0.00 52.55 52.75 1pu1 s ASP 39 Cb -0.06 -1.30 0.02 0.00 1.01 0.00 0.00 42.92 42.59 1pu1 s ASP 39 CO 0.00 0.09 -0.08 -0.63 0.21 0.00 0.00 175.17 174.76 1pu1 s ILE 40 N 0.70 0.86 -0.20 0.77 1.01 -1.26 -0.16 121.20 122.92 1pu1 s ILE 40 Ca -0.11 -0.27 0.01 0.00 0.00 0.00 0.00 60.65 60.28 1pu1 s ILE 40 Cb -0.16 -0.86 0.03 0.00 0.01 0.00 0.00 42.46 41.48 1pu1 s ILE 40 CO 0.02 0.31 -0.17 -0.89 0.00 0.00 0.00 174.94 174.21 1pu1 s THR 41 N 1.16 2.14 -0.19 2.92 2.01 0.38 -5.02 115.64 119.04 1pu1 s THR 41 Ca -0.06 -1.07 -0.01 0.00 0.31 0.00 0.00 61.69 60.86 1pu1 s THR 41 Cb -0.14 -1.98 0.00 0.00 0.01 0.00 0.00 72.50 70.39 1pu1 s THR 41 CO -0.02 0.41 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.52 1pu1 s VAL 42 N 1.26 2.79 -0.04 3.82 1.01 -1.26 -0.92 120.40 127.06 1pu1 s VAL 42 Ca 0.02 -0.71 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 0.49 -0.22 -0.76 0.00 0.00 0.00 175.10 174.50 1pu1 s LEU 43 N 1.18 2.31 -0.01 3.92 1.43 0.32 -5.00 118.68 122.82 1pu1 s LEU 43 Ca 0.02 -0.38 0.02 0.00 -1.03 0.00 0.00 54.13 52.76 1pu1 s LEU 43 Cb -0.14 -1.42 0.00 0.00 0.03 0.00 0.00 46.19 44.65 1pu1 s LEU 43 CO -0.05 0.32 -0.05 0.54 0.23 0.00 0.00 176.35 177.34 1pu1 s VAL 44 N -0.58 0.45 0.07 -1.59 0.11 -1.26 -0.49 120.40 117.11 1pu1 s VAL 44 Ca 0.09 -0.22 -0.06 0.00 -2.93 0.00 0.00 61.98 58.86 1pu1 s VAL 44 Cb -0.11 -0.40 -0.02 0.00 -1.53 0.00 0.00 36.38 34.33 1pu1 s VAL 44 CO 0.00 0.14 0.11 -1.83 -3.33 0.00 0.00 175.10 170.19 1pu1 s GLU 45 N 0.04 0.76 -0.24 1.54 -1.05 0.05 -5.00 118.70 114.79 1pu1 s GLU 45 Ca 0.00 -1.05 -0.03 0.00 -0.15 0.00 0.00 54.97 53.74 1pu1 s GLU 45 Cb -0.04 0.29 0.08 0.00 -0.44 0.00 0.00 34.13 34.02 1pu1 s GLU 45 CO -0.00 -0.21 0.09 -0.47 0.95 0.00 0.00 175.26 175.62 1pu1 s TYR 46 N -3.86 0.73 -0.49 4.83 6.14 -1.26 -0.68 117.35 122.77 1pu1 s TYR 46 Ca 0.05 -0.88 0.03 0.00 0.64 0.00 0.00 57.07 56.92 1pu1 s TYR 46 Cb 0.06 -1.02 0.15 0.00 0.42 0.00 0.00 41.96 41.57 1pu1 s TYR 46 CO -0.11 -0.70 0.33 -0.08 0.64 0.00 0.00 175.55 175.64 1pu1 s THR 47 N 1.96 1.36 0.00 4.34 -1.32 -1.26 -4.81 115.64 115.90 1pu1 s THR 47 Ca 0.05 -2.94 0.00 0.00 -1.21 0.00 0.00 61.69 57.59 1pu1 s THR 47 Cb -0.17 -1.93 0.00 0.00 -1.51 0.00 0.00 72.50 68.90 1pu1 s THR 47 CO -0.20 -1.03 0.00 -0.67 -2.21 0.00 0.00 174.62 170.51 1pu1 n ASP 48 N 2.99 0.00 -4.08 8.08 2.03 -1.26 -4.79 116.55 119.52 1pu1 n ASP 48 Ca 0.18 0.00 -0.07 0.00 0.52 0.00 0.00 54.79 55.42 1pu1 n ASP 48 Cb 0.39 0.00 -0.10 0.00 -0.72 0.00 0.00 41.12 40.69 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 0.64 -0.06 -0.67 -6.30 -1.26 -5.16 118.70 105.89 1pu1 s GLU 49 Ca 0.00 -1.22 -0.25 0.00 -2.50 0.00 0.00 54.97 51.00 1pu1 s GLU 49 Cb 0.00 0.22 -0.03 0.00 0.00 0.00 0.00 34.13 34.32 1pu1 s GLU 49 CO 0.00 -0.13 0.78 -1.17 0.02 0.00 0.00 175.26 174.76 1pu1 s LEU 50 N -2.92 4.31 0.04 2.70 2.96 -1.26 -4.29 118.68 120.22 1pu1 s LEU 50 Ca 0.08 1.30 0.03 0.00 -0.22 0.00 0.00 54.13 55.32 1pu1 s LEU 50 Cb 0.08 -3.21 -0.02 0.00 0.50 0.00 0.00 46.19 43.53 1pu1 s LEU 50 CO -0.09 -0.18 -0.10 -0.75 -1.32 0.00 0.00 176.35 173.90 1pu1 s LYS 51 N 1.00 0.68 0.01 1.98 2.20 0.15 -5.00 119.74 120.75 1pu1 s LYS 51 Ca 0.41 -0.72 0.02 0.00 -0.36 0.00 0.00 55.97 55.31 1pu1 s LYS 51 Cb -0.18 -0.58 -0.01 0.00 -1.51 0.00 0.00 37.83 35.55 1pu1 s LYS 51 CO 0.20 0.13 -0.06 0.08 -0.36 0.00 0.00 175.35 175.34 1pu1 s VAL 52 N -1.06 0.45 -0.03 4.02 1.01 -1.26 -0.77 120.40 122.76 1pu1 s VAL 52 Ca -0.04 -0.42 0.03 0.00 0.00 0.00 0.00 61.98 61.55 1pu1 s VAL 52 Cb -0.08 -0.41 0.00 0.00 0.00 0.00 0.00 36.38 35.88 1pu1 s VAL 52 CO 0.01 0.01 -0.11 -1.81 0.00 0.00 0.00 175.10 173.19 1pu1 s ASP 53 N -0.45 1.51 -0.04 3.32 1.11 0.35 -5.00 116.67 117.46 1pu1 s ASP 53 Ca -0.01 -0.24 0.02 0.00 0.18 0.00 0.00 52.55 52.50 1pu1 s ASP 53 Cb -0.04 -0.45 0.01 0.00 1.07 0.00 0.00 42.92 43.52 1pu1 s ASP 53 CO -0.00 0.08 -0.08 -0.63 1.18 0.00 0.00 175.17 175.72 1pu1 s ILE 54 N 0.22 0.79 -0.02 0.77 1.01 -1.26 -0.52 121.20 122.18 1pu1 s ILE 54 Ca -0.05 -0.30 0.03 0.00 0.00 0.00 0.00 60.65 60.33 1pu1 s ILE 54 Cb -0.10 -0.74 -0.00 0.00 0.01 0.00 0.00 42.46 41.62 1pu1 s ILE 54 CO 0.01 0.27 -0.10 -0.44 0.00 0.00 0.00 174.94 174.68 1pu1 s SER 55 N 0.59 1.27 0.03 3.58 0.01 -0.10 -5.03 113.70 114.05 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 -0.13 -0.25 -0.02 0.00 0.21 0.00 0.00 66.02 65.84 1pu1 s SER 55 CO 0.01 0.10 -0.12 0.00 0.41 0.00 0.00 173.24 173.64 1pu1 s ALA 56 N -0.03 1.00 -0.02 1.44 0.00 -1.26 -0.47 121.76 122.43 1pu1 s ALA 56 Ca 0.00 -0.70 0.04 0.00 0.00 0.00 0.00 51.96 51.31 1pu1 s ALA 56 Cb -0.07 -0.17 -0.01 0.00 0.00 0.00 0.00 23.12 22.88 1pu1 s ALA 56 CO 0.00 0.19 -0.14 -1.21 0.00 0.00 0.00 175.76 174.60 1pu1 s GLU 57 N -0.91 1.20 -0.15 0.00 8.01 0.78 -4.97 118.70 122.66 1pu1 s GLU 57 Ca 0.01 -0.49 0.01 0.00 0.01 0.00 0.00 54.97 54.51 1pu1 s GLU 57 Cb -0.07 -1.13 0.02 0.00 -4.31 0.00 0.00 34.13 28.64 1pu1 s GLU 57 CO 0.01 0.27 -0.17 -0.51 0.01 0.00 0.00 175.26 174.87 1pu1 s LEU 58 N -0.20 1.84 -0.37 1.80 2.01 -1.26 -1.83 118.68 120.67 1pu1 s LEU 58 Ca 0.03 -0.53 -0.02 0.00 0.01 0.00 0.00 54.13 53.62 1pu1 s LEU 58 Cb -0.07 -1.27 0.09 0.00 0.01 0.00 0.00 46.19 44.96 1pu1 s LEU 58 CO -0.00 -0.02 0.14 -0.31 1.01 0.00 0.00 176.35 177.17 1pu1 s TYR 59 N 1.30 3.52 0.41 0.29 2.02 -0.27 -5.03 117.35 119.59 1pu1 s TYR 59 Ca 0.02 -2.31 -0.16 0.00 -0.37 0.00 0.00 57.07 54.25 1pu1 s TYR 59 Cb -0.13 -2.89 -0.09 0.00 -0.40 0.00 0.00 41.96 38.44 1pu1 s TYR 59 CO -0.09 -0.92 0.86 -0.51 -1.57 0.00 0.00 175.55 173.32 1pu1 s LEU 60 N 1.15 3.88 0.56 -1.29 2.01 -1.26 0.18 118.68 123.91 1pu1 s LEU 60 Ca 0.05 1.43 -0.21 0.00 0.01 0.00 0.00 54.13 55.42 1pu1 s LEU 60 Cb -0.22 -4.30 -0.04 0.00 0.01 0.00 0.00 46.19 41.64 1pu1 s LEU 60 CO -0.04 -0.38 1.30 -0.62 1.01 0.00 0.00 176.35 177.63 1pu1 s ASP 61 N -2.61 5.26 0.00 2.29 2.15 0.33 -4.59 116.67 119.50 1pu1 s ASP 61 Ca 0.57 2.64 0.00 0.00 0.43 0.00 0.00 52.55 56.19 1pu1 s ASP 61 Cb -0.10 -2.62 0.00 0.00 -0.30 0.00 0.00 42.92 39.90 1pu1 s ASP 61 CO 0.22 -1.57 0.27 -0.62 -0.17 0.00 0.00 175.17 173.30 1pu1 n GLU 62 N -1.18 0.25 0.00 4.34 -0.58 -1.26 -2.08 120.64 120.12 1pu1 n GLU 62 Ca 0.11 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 56.85 1pu1 n GLU 62 Cb 0.46 -1.38 0.00 0.00 -0.57 0.00 0.00 31.44 29.96 1pu1 n GLU 62 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 1pu1 n LEU 63 N 0.96 0.00 -4.23 -4.62 0.00 -1.26 -5.13 117.00 102.71 1pu1 n LEU 63 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 56.01 55.84 1pu1 n LEU 63 Cb 0.12 0.00 -0.11 0.00 0.00 0.00 0.00 43.42 43.43 1pu1 n LEU 63 CO 0.00 0.02 -0.44 -0.44 0.00 0.00 0.00 177.39 176.52 1pu1 s SER 64 N 0.00 1.90 -0.34 1.96 0.01 -0.88 -5.13 113.70 111.22 1pu1 s SER 64 Ca 0.00 -0.81 -0.01 0.00 1.31 0.00 0.00 55.95 56.44 1pu1 s SER 64 Cb 0.00 -0.05 0.12 0.00 0.21 0.00 0.00 66.02 66.30 1pu1 s SER 64 CO 0.00 -0.17 0.17 -1.81 0.41 0.00 0.00 173.24 171.84 1pu1 s ASP 65 N -2.46 3.46 1.15 2.44 1.01 -1.26 -4.79 116.67 116.21 1pu1 s ASP 65 Ca 0.08 -1.91 -0.11 0.00 0.71 0.00 0.00 52.55 51.32 1pu1 s ASP 65 Cb -0.04 -0.59 0.17 0.00 1.01 0.00 0.00 42.92 43.46 1pu1 s ASP 65 CO 0.02 -0.36 0.57 0.00 0.21 0.00 0.00 175.17 175.62 1pu1 n ALA 66 N 4.44 -1.94 -2.07 5.23 0.00 -1.26 -5.03 120.51 119.88 1pu1 n ALA 66 Ca 0.04 -0.86 -0.36 0.00 0.00 0.00 0.00 53.44 52.25 1pu1 n ALA 66 Cb 0.39 -0.06 -0.06 0.00 0.00 0.00 0.00 19.45 19.72 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 -3.02 7.07 0.00 0.00 1.11 -1.26 -4.92 116.67 115.64 1pu1 s ASP 67 Ca 0.38 1.46 -0.01 0.00 0.18 0.00 0.00 52.55 54.55 1pu1 s ASP 67 Cb -0.04 -2.43 -0.04 0.00 1.07 0.00 0.00 42.92 41.48 1pu1 s ASP 67 CO 0.29 0.00 1.59 -0.81 1.18 0.00 0.00 175.17 177.42 1pu1 n PRO 68 N 0.62 0.80 0.00 8.23 -0.04 -1.26 -1.69 135.00 141.66 1pu1 n PRO 68 Ca -0.01 -0.14 0.00 0.00 -0.04 0.00 0.00 63.50 63.30 1pu1 n PRO 68 Cb 0.51 -1.31 0.00 0.00 -0.04 0.00 0.00 33.50 32.66 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 1.89 0.00 0.34 0.55 0.00 -1.26 -5.06 105.19 101.65 1pu1 n GLY 69 Ca 0.06 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.10 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 1.17 0.17 -0.61 2.10 -1.71 0.03 117.51 118.66 1pu1 h ILE 70 Ca 0.00 -0.31 -0.35 0.00 1.08 0.00 0.00 64.86 65.28 1pu1 h ILE 70 Cb 0.00 0.20 0.00 0.00 -1.09 0.00 0.00 36.82 35.93 1pu1 h ILE 70 CO 0.00 0.16 -1.77 1.62 -1.08 0.00 0.00 178.15 177.09 1pu1 h VAL 71 N 0.90 0.91 -0.49 2.19 3.04 -1.96 -2.82 116.25 118.02 1pu1 h VAL 71 Ca 0.24 -2.52 0.08 0.00 -1.01 0.00 0.00 66.70 63.49 1pu1 h VAL 71 Cb -0.10 2.73 -0.06 0.00 -2.01 0.00 0.00 31.29 31.84 1pu1 h VAL 71 CO -0.05 0.86 0.14 0.44 -1.01 0.00 0.00 177.57 177.94 1pu1 h ASP 72 N 0.10 0.10 -0.45 3.17 5.19 -1.85 0.19 116.42 122.86 1pu1 h ASP 72 Ca -0.35 0.07 -0.06 0.00 -0.62 0.00 0.00 57.03 56.08 1pu1 h ASP 72 Cb 2.09 0.08 -0.02 0.00 0.18 0.00 0.00 39.33 41.65 1pu1 h ASP 72 CO 0.16 0.08 0.10 -0.33 -3.12 0.00 0.00 179.24 176.13 1pu1 h GLU 73 N 0.30 0.81 -0.43 3.56 5.08 -1.13 -0.01 114.58 122.76 1pu1 h GLU 73 Ca 0.24 -0.18 -0.04 0.00 -1.00 0.00 0.00 59.36 58.39 1pu1 h GLU 73 Cb 0.29 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.41 1pu1 h GLU 73 CO -0.28 0.75 0.11 0.00 -1.00 0.00 0.00 179.01 178.59 1pu1 h ALA 74 N 1.33 0.56 -0.21 3.43 0.00 -0.73 0.16 119.26 123.80 1pu1 h ALA 74 Ca 0.17 -0.19 -0.18 0.00 0.00 0.00 0.00 54.91 54.71 1pu1 h ALA 74 Cb 0.33 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1pu1 h ALA 74 CO 0.00 0.23 -0.57 0.28 0.00 0.00 0.00 179.25 179.19 1pu1 h VAL 75 N 0.55 1.30 -0.98 0.00 2.07 -0.61 -1.14 116.25 117.43 1pu1 h VAL 75 Ca 0.13 -1.78 0.03 0.00 0.82 0.00 0.00 66.70 65.90 1pu1 h VAL 75 Cb 0.30 1.85 -0.06 0.00 -1.52 0.00 0.00 31.29 31.87 1pu1 h VAL 75 CO 0.00 0.57 0.64 -0.78 0.02 0.00 0.00 177.57 178.02 1pu1 h ASP 76 N 0.49 1.08 -0.56 0.57 3.58 -0.98 0.16 116.42 120.76 1pu1 h ASP 76 Ca -0.01 -0.01 -0.04 0.00 0.42 0.00 0.00 57.03 57.38 1pu1 h ASP 76 Cb 1.19 -0.25 -0.03 0.00 1.72 0.00 0.00 39.33 41.96 1pu1 h ASP 76 CO 0.12 0.74 0.21 0.00 -2.88 0.00 0.00 179.24 177.44 1pu1 h ALA 77 N 1.40 1.24 -0.47 -0.78 0.00 -0.52 0.18 119.26 120.31 1pu1 h ALA 77 Ca 0.39 -0.18 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 1pu1 h ALA 77 Cb -0.02 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 1pu1 h ALA 77 CO -0.12 0.55 0.13 0.00 0.00 0.00 0.00 179.25 179.81 1pu1 h ALA 78 N 1.36 0.61 -0.49 0.00 0.00 -0.10 0.20 119.26 120.84 1pu1 h ALA 78 Ca 0.20 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 54.87 1pu1 h ALA 78 Cb 0.22 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 1pu1 h ALA 78 CO -0.01 0.28 0.11 1.88 0.00 0.00 0.00 179.25 181.51 1pu1 h TYR 79 N 0.62 0.83 -0.10 0.00 0.05 -0.25 0.13 116.97 118.25 1pu1 h TYR 79 Ca 0.15 -0.10 -0.12 0.00 0.05 0.00 0.00 58.73 58.70 1pu1 h TYR 79 Cb 0.30 -0.23 -0.01 0.00 1.01 0.00 0.00 36.73 37.79 1pu1 h TYR 79 CO 0.02 0.75 -0.48 0.00 -1.05 0.00 0.00 178.16 177.40 1pu1 h ARG 80 N 0.68 0.26 -0.44 4.88 3.08 -0.67 -1.21 114.38 120.95 1pu1 h ARG 80 Ca 0.15 -0.14 -0.06 0.00 0.07 0.00 0.00 59.98 60.01 1pu1 h ARG 80 Cb 0.34 0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.38 1pu1 h ARG 80 CO 0.00 0.68 0.05 0.77 -1.07 0.00 0.00 179.97 180.41 1pu1 h SER 81 N 0.21 0.73 -0.25 7.04 0.02 -0.78 -2.17 113.55 118.34 1pu1 h SER 81 Ca 0.01 -0.28 -0.01 0.00 -0.84 0.00 0.00 61.79 60.68 1pu1 h SER 81 Cb 0.92 -0.19 -0.01 0.00 0.14 0.00 0.00 62.40 63.25 1pu1 h SER 81 CO 0.07 0.82 0.12 0.25 -1.14 0.00 0.00 176.83 176.95 1pu1 h LEU 82 N 0.61 0.32 -0.59 5.07 5.85 -0.31 0.11 115.31 126.36 1pu1 h LEU 82 Ca 0.13 -0.12 -0.08 0.00 0.84 0.00 0.00 57.88 58.65 1pu1 h LEU 82 Cb 0.42 -0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.34 1pu1 h LEU 82 CO 0.01 0.36 0.06 1.05 -0.34 0.00 0.00 178.44 179.58 1pu1 h GLU 83 N 0.27 1.01 0.00 1.25 4.11 -1.29 0.13 114.58 120.06 1pu1 h GLU 83 Ca 0.09 -0.29 -0.03 0.00 0.07 0.00 0.00 59.36 59.19 1pu1 h GLU 83 Cb 0.12 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 29.26 1pu1 h GLU 83 CO -0.01 0.97 -0.16 0.77 0.07 0.00 0.00 179.01 180.65 1pu1 h SER 84 N 0.91 0.00 0.37 3.06 0.02 -1.21 0.55 113.55 117.25 1pu1 h SER 84 Ca 0.18 0.00 -0.32 0.00 -0.84 0.00 0.00 61.79 60.80 1pu1 h SER 84 Cb 0.48 0.00 0.02 0.00 0.14 0.00 0.00 62.40 63.04 1pu1 h SER 84 CO 0.02 0.16 -1.46 0.15 -1.14 0.00 0.00 176.83 174.55 1pu1 h PHE 85 N 0.00 0.78 -0.32 3.45 3.57 -0.42 -3.26 116.94 120.74 1pu1 h PHE 85 Ca -0.00 -0.57 -0.05 0.00 3.53 0.00 0.00 57.97 60.88 1pu1 h PHE 85 Cb 0.28 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 38.97 1pu1 h PHE 85 CO 0.00 1.49 -0.03 -0.07 -2.23 0.00 0.00 178.31 177.47 1pu1 h LEU 86 N 0.12 0.47 -2.52 0.59 -0.00 -0.45 -0.79 115.31 112.73 1pu1 h LEU 86 Ca -0.24 -0.09 0.00 0.00 -0.00 0.00 0.00 57.88 57.55 1pu1 h LEU 86 Cb 2.10 -0.12 0.00 0.00 -0.00 0.00 0.00 40.66 42.64 1pu1 h LEU 86 CO 0.24 0.56 0.00 -0.78 -0.00 0.00 0.00 178.44 178.45 1pu1 h ASP 87 N 0.48 0.00 -0.60 -0.43 3.58 -0.97 0.19 116.42 118.67 1pu1 h ASP 87 Ca 0.10 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.55 1pu1 h ASP 87 Cb 0.35 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.40 1pu1 h ASP 87 CO 0.01 0.00 0.00 0.61 -2.88 0.00 0.00 179.24 176.98 1pu1 n GLY 88 N -1.15 2.47 0.00 -0.78 0.00 -0.30 -4.06 105.19 101.38 1pu1 n GLY 88 Ca -0.03 -0.78 0.00 0.00 0.00 0.00 0.00 46.02 45.22 1pu1 n GLY 88 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 1pu1 n PHE 89 N 1.03 0.00 0.00 1.61 7.35 -0.40 -0.39 117.46 126.67 1pu1 n PHE 89 Ca 0.24 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.93 1pu1 n PHE 89 Cb 0.83 0.00 0.00 0.00 0.35 0.00 0.00 39.48 40.66 1pu1 n PHE 89 CO 0.00 0.00 0.00 0.54 -0.76 0.00 0.00 176.76 176.54 1pu1 n ARG 90 N -0.97 1.91 -0.26 -4.13 1.74 0.54 -4.94 116.66 110.54 1pu1 n ARG 90 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 1pu1 n ARG 90 Cb 0.00 -0.86 0.00 0.00 -1.02 0.00 0.00 32.46 30.58 1pu1 n ARG 90 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20