#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 2.16 -3.10 6.12 7.64 -1.26 -4.69 113.62 120.50 1pu1 n SER 2 Ca 0.00 -0.10 -0.15 0.00 1.01 0.00 0.00 58.87 59.63 1pu1 n SER 2 Cb 0.00 -1.42 0.10 0.00 -1.01 0.00 0.00 64.21 61.88 1pu1 n SER 2 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1pu1 n LEU 3 N 13.16 0.00 0.00 -3.43 4.77 -1.26 -5.14 117.00 125.11 1pu1 n LEU 3 Ca 0.41 -0.86 0.00 0.00 -0.03 0.00 0.00 56.01 55.53 1pu1 n LEU 3 Cb 0.39 -0.51 0.00 0.00 -2.33 0.00 0.00 43.42 40.97 1pu1 n LEU 3 CO 0.74 -0.97 0.00 0.54 -1.33 0.00 0.00 177.39 176.38 1pu1 n ARG 4 N -2.42 1.86 -1.76 3.23 1.74 -1.26 -5.00 116.66 113.04 1pu1 n ARG 4 Ca 0.09 0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 56.75 1pu1 n ARG 4 Cb 0.31 0.00 -0.03 0.00 -1.02 0.00 0.00 32.46 31.73 1pu1 n ARG 4 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 1pu1 s LYS 5 N 0.86 3.92 -0.51 5.56 3.01 -1.26 -4.88 119.74 126.44 1pu1 s LYS 5 Ca 0.00 2.33 -0.28 0.00 -1.01 0.00 0.00 55.97 57.01 1pu1 s LYS 5 Cb 0.00 -4.16 0.00 0.00 -1.01 0.00 0.00 37.83 32.66 1pu1 s LYS 5 CO 0.00 -1.19 1.51 -0.51 0.51 0.00 0.00 175.35 175.67 1pu1 s LEU 6 N 5.20 3.44 0.33 3.17 1.43 -1.26 -4.73 118.68 126.26 1pu1 s LEU 6 Ca 0.86 0.51 0.01 0.00 -1.03 0.00 0.00 54.13 54.49 1pu1 s LEU 6 Cb -0.37 -3.14 -0.01 0.00 0.03 0.00 0.00 46.19 42.70 1pu1 s LEU 6 CO 0.37 -1.74 0.39 0.42 0.23 0.00 0.00 176.35 176.03 1pu1 s THR 7 N 6.39 0.00 0.36 5.49 -4.23 -1.26 -4.97 115.64 117.43 1pu1 s THR 7 Ca 0.59 -1.76 0.15 0.00 -1.18 0.00 0.00 61.69 59.50 1pu1 s THR 7 Cb -0.13 -2.58 0.36 0.00 1.34 0.00 0.00 72.50 71.49 1pu1 s THR 7 CO 0.27 0.00 1.74 -0.33 -0.54 0.00 0.00 174.62 175.76 1pu1 h GLU 8 N 2.14 0.43 0.65 3.99 5.08 -1.98 0.95 114.58 125.85 1pu1 h GLU 8 Ca -0.27 -0.03 -0.03 0.00 -1.00 0.00 0.00 59.36 58.03 1pu1 h GLU 8 Cb 1.24 -0.10 0.01 0.00 0.50 0.00 0.00 28.75 30.40 1pu1 h GLU 8 CO 0.38 0.29 -0.31 0.78 -1.00 0.00 0.00 179.01 179.14 1pu1 h GLY 9 N 0.44 -0.92 1.00 -3.84 0.00 -1.97 -0.02 103.07 97.77 1pu1 h GLY 9 Ca 0.64 0.34 0.05 0.00 0.00 0.00 0.00 47.33 48.36 1pu1 h GLY 9 CO -0.40 -0.33 0.53 -0.55 0.00 0.00 0.00 176.54 175.78 1pu1 h ASP 10 N -0.93 0.81 -0.53 0.19 5.19 -1.62 0.99 116.42 120.51 1pu1 h ASP 10 Ca -0.09 -0.00 -0.12 0.00 -0.62 0.00 0.00 57.03 56.20 1pu1 h ASP 10 Cb 0.67 -0.18 -0.02 0.00 0.18 0.00 0.00 39.33 39.99 1pu1 h ASP 10 CO 0.15 0.53 -0.13 -0.07 -3.12 0.00 0.00 179.24 176.60 1pu1 h LEU 11 N 0.92 1.03 -0.63 1.55 4.07 -0.88 0.12 115.31 121.50 1pu1 h LEU 11 Ca 0.34 -0.35 -0.13 0.00 0.08 0.00 0.00 57.88 57.82 1pu1 h LEU 11 Cb 0.16 -0.28 -0.01 0.00 1.08 0.00 0.00 40.66 41.61 1pu1 h LEU 11 CO -0.11 1.15 -0.27 -0.78 -1.08 0.00 0.00 178.44 177.35 1pu1 h ASP 12 N 0.90 0.81 -0.34 -0.43 3.58 -0.27 0.20 116.42 120.88 1pu1 h ASP 12 Ca 0.13 -0.31 -0.14 0.00 0.42 0.00 0.00 57.03 57.13 1pu1 h ASP 12 Cb 0.71 -0.22 -0.01 0.00 1.72 0.00 0.00 39.33 41.52 1pu1 h ASP 12 CO 0.05 1.04 -0.29 -0.33 -2.88 0.00 0.00 179.24 176.83 1pu1 h GLU 13 N 0.67 0.86 -0.13 0.28 5.08 -0.77 0.15 114.58 120.71 1pu1 h GLU 13 Ca 0.08 -0.39 -0.01 0.00 -1.00 0.00 0.00 59.36 58.03 1pu1 h GLU 13 Cb 0.80 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 30.03 1pu1 h GLU 13 CO 0.07 1.04 0.03 0.82 -1.00 0.00 0.00 179.01 179.96 1pu1 h ILE 14 N 0.73 1.21 -0.91 3.13 2.04 -0.73 0.11 117.51 123.08 1pu1 h ILE 14 Ca 0.08 -0.65 0.03 0.00 1.00 0.00 0.00 64.86 65.33 1pu1 h ILE 14 Cb 0.85 1.38 -0.05 0.00 -0.74 0.00 0.00 36.82 38.25 1pu1 h ILE 14 CO 0.07 0.19 0.59 0.28 0.00 0.00 0.00 178.15 179.29 1pu1 h SER 15 N 0.01 1.00 -0.49 1.72 0.02 -0.80 -0.80 113.55 114.20 1pu1 h SER 15 Ca 0.04 -0.01 -0.03 0.00 -0.84 0.00 0.00 61.79 60.95 1pu1 h SER 15 Cb 0.27 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 62.56 1pu1 h SER 15 CO 0.00 0.69 0.18 0.28 -1.14 0.00 0.00 176.83 176.84 1pu1 h SER 16 N 1.17 0.70 -0.76 3.07 0.02 -0.64 -1.83 113.55 115.27 1pu1 h SER 16 Ca 0.36 -0.19 0.02 0.00 -0.84 0.00 0.00 61.79 61.14 1pu1 h SER 16 Cb -0.03 -0.18 -0.04 0.00 0.14 0.00 0.00 62.40 62.29 1pu1 h SER 16 CO -0.11 0.70 0.49 0.15 -1.14 0.00 0.00 176.83 176.92 1pu1 h PHE 17 N 0.66 0.93 -0.22 3.45 3.57 0.27 0.04 116.94 125.64 1pu1 h PHE 17 Ca 0.16 0.02 -0.19 0.00 3.53 0.00 0.00 57.97 61.49 1pu1 h PHE 17 Cb 0.23 -0.31 0.00 0.00 2.79 0.00 0.00 35.95 38.66 1pu1 h PHE 17 CO 0.01 0.56 -0.63 -0.07 -2.23 0.00 0.00 178.31 175.95 1pu1 h LEU 18 N 0.99 0.88 -0.18 0.59 -0.00 -1.11 0.12 115.31 116.60 1pu1 h LEU 18 Ca 0.29 -0.51 0.04 0.00 -0.00 0.00 0.00 57.88 57.69 1pu1 h LEU 18 Cb -0.06 -0.26 -0.04 0.00 -0.00 0.00 0.00 40.66 40.31 1pu1 h LEU 18 CO -0.08 1.30 -0.05 -0.74 -0.00 0.00 0.00 178.44 178.87 1pu1 h HIS 19 N 0.57 -0.11 -0.38 1.13 -0.00 -1.15 -1.76 115.15 113.45 1pu1 h HIS 19 Ca -0.01 0.02 -0.06 0.00 -0.00 0.00 0.00 60.37 60.32 1pu1 h HIS 19 Cb 1.23 0.08 -0.02 0.00 -0.00 0.00 0.00 27.41 28.70 1pu1 h HIS 19 CO 0.07 -0.08 -0.02 -0.91 -0.00 0.00 0.00 177.93 176.99 1pu1 h ASN 20 N -0.01 0.58 -0.26 3.26 2.35 -0.89 0.09 115.58 120.70 1pu1 h ASN 20 Ca 0.09 -0.12 -0.00 0.00 -0.55 0.00 0.00 56.30 55.71 1pu1 h ASN 20 Cb 0.14 -0.15 -0.01 0.00 0.05 0.00 0.00 38.32 38.35 1pu1 h ASN 20 CO -0.19 0.66 0.15 0.74 -1.65 0.00 0.00 177.43 177.14 1pu1 h THR 21 N 0.58 1.10 -0.13 2.81 2.02 -0.40 0.20 112.91 119.10 1pu1 h THR 21 Ca 0.12 -0.26 -0.05 0.00 0.77 0.00 0.00 66.41 66.99 1pu1 h THR 21 Cb 0.39 0.81 -0.00 0.00 -1.74 0.00 0.00 68.15 67.61 1pu1 h THR 21 CO 0.02 0.10 -0.10 0.40 0.37 0.00 0.00 175.52 176.31 1pu1 h ILE 22 N 0.32 1.34 -0.62 3.11 2.04 -1.10 -1.48 117.51 121.11 1pu1 h ILE 22 Ca 0.09 -1.22 0.01 0.00 1.00 0.00 0.00 64.86 64.74 1pu1 h ILE 22 Cb 0.03 1.87 -0.03 0.00 -0.74 0.00 0.00 36.82 37.95 1pu1 h ILE 22 CO -0.02 0.35 0.41 0.28 0.00 0.00 0.00 178.15 179.17 1pu1 h SER 23 N -0.08 0.70 -0.52 1.72 0.02 -0.87 0.62 113.55 115.13 1pu1 h SER 23 Ca 0.02 -0.02 -0.09 0.00 -0.84 0.00 0.00 61.79 60.87 1pu1 h SER 23 Cb 0.61 -0.17 -0.02 0.00 0.14 0.00 0.00 62.40 62.95 1pu1 h SER 23 CO 0.03 0.50 -0.00 0.44 -1.14 0.00 0.00 176.83 176.66 1pu1 h ASP 24 N 0.83 0.94 -0.37 3.07 3.32 -0.65 0.27 116.42 123.83 1pu1 h ASP 24 Ca 0.23 -0.26 -0.01 0.00 0.02 0.00 0.00 57.03 57.01 1pu1 h ASP 24 Cb -0.08 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.20 1pu1 h ASP 24 CO -0.06 1.00 0.19 0.15 -1.72 0.00 0.00 179.24 178.81 1pu1 h PHE 25 N 0.89 0.51 0.28 4.55 3.04 -0.58 -1.05 116.94 124.58 1pu1 h PHE 25 Ca 0.16 -0.02 -0.01 0.00 3.98 0.00 0.00 57.97 62.08 1pu1 h PHE 25 Cb 0.53 -0.16 0.00 0.00 2.56 0.00 0.00 35.95 38.88 1pu1 h PHE 25 CO 0.03 0.41 -0.14 0.82 -2.02 0.00 0.00 178.31 177.42 1pu1 h ILE 26 N 0.46 0.74 0.00 1.41 2.04 -0.73 -1.57 117.51 119.86 1pu1 h ILE 26 Ca 0.13 -0.13 0.00 0.00 1.00 0.00 0.00 64.86 65.86 1pu1 h ILE 26 Cb 0.08 0.81 0.00 0.00 -0.74 0.00 0.00 36.82 36.97 1pu1 h ILE 26 CO -0.02 0.03 0.00 -0.07 0.00 0.00 0.00 178.15 178.09 1pu1 h LEU 27 N -0.44 0.00 -1.95 1.44 4.07 -0.84 0.26 115.31 117.85 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 0.33 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.07 1pu1 h LEU 27 CO 0.06 0.00 0.00 0.29 -1.08 0.00 0.00 178.44 177.71 1pu1 n LYS 28 N -2.77 2.33 0.00 1.13 5.02 -0.41 -4.58 118.16 118.88 1pu1 n LYS 28 Ca -0.02 -1.94 0.00 0.00 -2.02 0.00 0.00 58.31 54.33 1pu1 n LYS 28 Cb 0.10 -1.47 0.00 0.00 -0.02 0.00 0.00 35.03 33.65 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 1.34 2.50 -3.88 1.97 3.00 0.03 -5.06 116.66 116.56 1pu1 n ARG 29 Ca 0.15 0.00 -0.11 0.00 -0.00 0.00 0.00 57.85 57.89 1pu1 n ARG 29 Cb 0.59 -0.88 -0.11 0.00 0.00 0.00 0.00 32.46 32.06 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 -1.69 0.05 0.05 5.15 1.01 0.71 -5.05 120.40 120.63 1pu1 s VAL 30 Ca 0.00 -0.45 -0.29 0.00 0.00 0.00 0.00 61.98 61.24 1pu1 s VAL 30 Cb 0.00 -0.29 -0.04 0.00 0.00 0.00 0.00 36.38 36.04 1pu1 s VAL 30 CO 0.00 -0.25 0.95 -0.55 0.00 0.00 0.00 175.10 175.25 1pu1 s SER 31 N -0.80 7.40 0.60 3.32 0.15 -1.26 -4.05 113.70 119.06 1pu1 s SER 31 Ca -0.09 1.69 0.28 0.00 0.70 0.00 0.00 55.95 58.53 1pu1 s SER 31 Cb -0.05 -2.57 1.43 0.00 -1.71 0.00 0.00 66.02 63.12 1pu1 s SER 31 CO 0.01 -0.15 1.84 0.00 1.20 0.00 0.00 173.24 176.13 1pu1 h ALA 32 N 6.18 2.12 0.00 5.45 0.00 -1.90 0.80 119.26 131.92 1pu1 h ALA 32 Ca -0.42 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.47 1pu1 h ALA 32 Cb 1.21 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.04 1pu1 h ALA 32 CO 0.73 -0.75 0.00 1.63 0.00 0.00 0.00 179.25 180.86 1pu1 n LYS 33 N -3.54 0.12 0.01 0.00 5.02 -1.26 -2.14 118.16 116.36 1pu1 n LYS 33 Ca 0.08 0.34 0.11 0.00 -2.02 0.00 0.00 58.31 56.82 1pu1 n LYS 33 Cb 0.71 -1.72 -0.08 0.00 -0.02 0.00 0.00 35.03 33.91 1pu1 n LYS 33 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1pu1 n GLU 34 N -1.95 0.28 -3.41 1.97 1.02 0.27 -4.98 120.64 113.84 1pu1 n GLU 34 Ca 0.03 -0.06 -0.38 0.00 -0.02 0.00 0.00 57.16 56.73 1pu1 n GLU 34 Cb 0.22 -1.54 -0.07 0.00 -0.02 0.00 0.00 31.44 30.03 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 -3.21 5.22 -0.05 -3.67 1.01 -0.91 -0.42 121.20 119.17 1pu1 s ILE 35 Ca 0.02 0.68 -0.24 0.00 0.00 0.00 0.00 60.65 61.11 1pu1 s ILE 35 Cb 0.15 -3.71 -0.18 0.00 0.01 0.00 0.00 42.46 38.72 1pu1 s ILE 35 CO 0.86 0.27 1.02 0.58 0.00 0.00 0.00 174.94 177.68 1pu1 h VAL 36 N 4.98 1.13 -2.83 2.92 2.07 -0.71 -3.46 116.25 120.35 1pu1 h VAL 36 Ca -0.37 -1.23 0.07 0.00 0.82 0.00 0.00 66.70 65.99 1pu1 h VAL 36 Cb 1.16 1.87 -0.03 0.00 -1.52 0.00 0.00 31.29 32.76 1pu1 h VAL 36 CO 0.72 0.28 0.33 -0.62 0.02 0.00 0.00 177.57 178.30 1pu1 s ASP 37 N -5.60 -0.12 -0.04 0.57 -1.08 -0.91 -5.05 116.67 104.45 1pu1 s ASP 37 Ca -0.15 -0.77 0.02 0.00 -0.52 0.00 0.00 52.55 51.13 1pu1 s ASP 37 Cb 0.01 0.70 0.01 0.00 -1.46 0.00 0.00 42.92 42.18 1pu1 s ASP 37 CO 0.57 -1.35 -0.07 0.27 0.52 0.00 0.00 175.17 175.11 1pu1 s ILE 38 N -3.04 0.68 -0.30 4.11 -4.36 -1.26 -0.89 121.20 116.13 1pu1 s ILE 38 Ca 0.14 -0.26 0.01 0.00 -0.26 0.00 0.00 60.65 60.28 1pu1 s ILE 38 Cb -0.04 -0.64 0.07 0.00 1.25 0.00 0.00 42.46 43.09 1pu1 s ILE 38 CO 0.08 0.24 -0.02 -1.81 0.24 0.00 0.00 174.94 173.67 1pu1 s ASP 39 N 0.51 4.73 -0.13 4.36 1.01 -0.35 -4.98 116.67 121.81 1pu1 s ASP 39 Ca -0.08 -1.56 -0.01 0.00 0.71 0.00 0.00 52.55 51.62 1pu1 s ASP 39 Cb -0.11 -1.64 0.03 0.00 1.01 0.00 0.00 42.92 42.21 1pu1 s ASP 39 CO 0.01 -0.28 -0.04 -0.63 0.21 0.00 0.00 175.17 174.43 1pu1 s ILE 40 N 1.12 0.88 -0.10 0.77 1.01 -1.26 -0.12 121.20 123.49 1pu1 s ILE 40 Ca -0.02 -0.34 0.04 0.00 0.00 0.00 0.00 60.65 60.33 1pu1 s ILE 40 Cb -0.20 -1.02 0.00 0.00 0.01 0.00 0.00 42.46 41.25 1pu1 s ILE 40 CO -0.04 0.22 -0.24 -0.89 0.00 0.00 0.00 174.94 173.99 1pu1 s THR 41 N 1.75 2.08 -0.07 2.92 2.01 0.38 -5.01 115.64 119.69 1pu1 s THR 41 Ca 0.03 -1.01 0.03 0.00 0.31 0.00 0.00 61.69 61.05 1pu1 s THR 41 Cb -0.14 -1.79 -0.02 0.00 0.01 0.00 0.00 72.50 70.56 1pu1 s THR 41 CO -0.07 0.56 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.55 1pu1 s VAL 42 N 0.36 2.78 -0.06 3.82 1.01 -1.26 -0.73 120.40 126.31 1pu1 s VAL 42 Ca -0.18 -0.81 0.05 0.00 0.00 0.00 0.00 61.98 61.04 1pu1 s VAL 42 Cb -0.18 -2.09 -0.02 0.00 0.00 0.00 0.00 36.38 34.10 1pu1 s VAL 42 CO 0.09 0.57 -0.21 -0.76 0.00 0.00 0.00 175.10 174.79 1pu1 s LEU 43 N -0.29 2.33 -0.02 3.92 2.01 0.07 -5.01 118.68 121.69 1pu1 s LEU 43 Ca 0.02 -0.40 0.00 0.00 0.01 0.00 0.00 54.13 53.75 1pu1 s LEU 43 Cb -0.13 -1.45 0.03 0.00 0.01 0.00 0.00 46.19 44.65 1pu1 s LEU 43 CO 0.03 0.26 0.03 0.54 1.01 0.00 0.00 176.35 178.21 1pu1 s VAL 44 N -0.25 -0.05 0.06 -1.59 0.11 -1.26 -0.42 120.40 117.00 1pu1 s VAL 44 Ca -0.00 0.20 -0.03 0.00 -2.93 0.00 0.00 61.98 59.21 1pu1 s VAL 44 Cb -0.13 -0.08 -0.03 0.00 -1.53 0.00 0.00 36.38 34.61 1pu1 s VAL 44 CO 0.03 0.08 0.03 -1.61 -3.33 0.00 0.00 175.10 170.30 1pu1 s GLU 45 N 0.98 0.68 -0.21 1.54 8.01 0.37 -5.01 118.70 125.06 1pu1 s GLU 45 Ca -0.08 -1.15 -0.03 0.00 0.01 0.00 0.00 54.97 53.72 1pu1 s GLU 45 Cb -0.12 0.25 0.07 0.00 -4.31 0.00 0.00 34.13 30.01 1pu1 s GLU 45 CO -0.03 -0.15 0.06 -0.47 0.01 0.00 0.00 175.26 174.68 1pu1 s TYR 46 N -3.91 0.85 -0.46 1.61 6.14 -1.26 -0.52 117.35 119.80 1pu1 s TYR 46 Ca 0.07 -0.82 0.03 0.00 0.64 0.00 0.00 57.07 56.99 1pu1 s TYR 46 Cb 0.07 -1.00 0.15 0.00 0.42 0.00 0.00 41.96 41.60 1pu1 s TYR 46 CO -0.10 -0.63 0.29 0.99 0.64 0.00 0.00 175.55 176.74 1pu1 s THR 47 N 1.92 1.24 0.00 4.34 2.01 -1.26 -4.88 115.64 119.01 1pu1 s THR 47 Ca 0.01 -2.70 0.00 0.00 0.31 0.00 0.00 61.69 59.31 1pu1 s THR 47 Cb -0.17 -1.86 0.00 0.00 0.01 0.00 0.00 72.50 70.48 1pu1 s THR 47 CO -0.12 -0.99 0.00 -0.67 -0.69 0.00 0.00 174.62 172.15 1pu1 n ASP 48 N 3.25 0.00 -4.39 3.53 2.03 -1.26 -4.81 116.55 114.91 1pu1 n ASP 48 Ca 0.15 0.00 -0.23 0.00 0.52 0.00 0.00 54.79 55.23 1pu1 n ASP 48 Cb 0.37 0.00 -0.11 0.00 -0.72 0.00 0.00 41.12 40.67 1pu1 n ASP 48 CO 0.00 0.00 0.00 -1.61 -1.92 0.00 0.00 177.20 173.67 1pu1 s GLU 49 N 0.00 1.43 -0.07 -0.67 2.02 -1.26 -5.14 118.70 115.00 1pu1 s GLU 49 Ca 0.00 -1.54 -0.25 0.00 0.02 0.00 0.00 54.97 53.21 1pu1 s GLU 49 Cb 0.00 -1.52 -0.03 0.00 0.10 0.00 0.00 34.13 32.68 1pu1 s GLU 49 CO 0.00 0.30 0.76 -1.17 0.02 0.00 0.00 175.26 175.17 1pu1 s LEU 50 N -2.93 4.30 -0.01 1.80 0.20 -1.26 -4.26 118.68 116.51 1pu1 s LEU 50 Ca 0.21 1.24 0.05 0.00 0.69 0.00 0.00 54.13 56.32 1pu1 s LEU 50 Cb -0.05 -3.17 -0.01 0.00 -0.43 0.00 0.00 46.19 42.53 1pu1 s LEU 50 CO 0.09 -0.18 -0.16 -0.75 -0.29 0.00 0.00 176.35 175.07 1pu1 s LYS 51 N 1.03 1.26 -0.00 1.98 2.20 0.32 -5.00 119.74 121.54 1pu1 s LYS 51 Ca 0.39 -0.56 0.01 0.00 -0.36 0.00 0.00 55.97 55.46 1pu1 s LYS 51 Cb -0.18 -1.22 -0.00 0.00 -1.51 0.00 0.00 37.83 34.91 1pu1 s LYS 51 CO 0.19 0.33 -0.05 0.54 -0.36 0.00 0.00 175.35 176.00 1pu1 s VAL 52 N -0.36 0.38 0.00 4.02 0.11 -1.26 -0.48 120.40 122.81 1pu1 s VAL 52 Ca 0.06 -0.25 -0.01 0.00 -2.93 0.00 0.00 61.98 58.84 1pu1 s VAL 52 Cb -0.06 -0.33 -0.01 0.00 -1.53 0.00 0.00 36.38 34.45 1pu1 s VAL 52 CO -0.01 0.07 0.02 -1.81 -3.33 0.00 0.00 175.10 170.05 1pu1 s ASP 53 N -0.20 0.11 -0.05 3.54 1.01 0.44 -5.00 116.67 116.51 1pu1 s ASP 53 Ca 0.01 -0.24 0.02 0.00 0.71 0.00 0.00 52.55 53.05 1pu1 s ASP 53 Cb -0.02 0.11 0.01 0.00 1.01 0.00 0.00 42.92 44.02 1pu1 s ASP 53 CO -0.00 -0.20 -0.10 -0.63 0.21 0.00 0.00 175.17 174.45 1pu1 s ILE 54 N -0.89 0.93 -0.09 0.77 -1.09 -1.26 -0.75 121.20 118.81 1pu1 s ILE 54 Ca -0.10 -0.37 -0.00 0.00 -2.23 0.00 0.00 60.65 57.95 1pu1 s ILE 54 Cb -0.06 -0.86 0.02 0.00 -1.58 0.00 0.00 42.46 39.98 1pu1 s ILE 54 CO -0.00 0.30 -0.06 -0.55 -1.23 0.00 0.00 174.94 173.40 1pu1 s SER 55 N 0.62 1.84 0.02 3.58 0.15 0.09 -5.03 113.70 114.97 1pu1 s SER 55 Ca -0.11 -0.22 0.04 0.00 0.70 0.00 0.00 55.95 56.35 1pu1 s SER 55 Cb -0.14 -0.69 -0.02 0.00 -1.71 0.00 0.00 66.02 63.46 1pu1 s SER 55 CO 0.02 -0.12 -0.12 0.00 1.20 0.00 0.00 173.24 174.22 1pu1 s ALA 56 N 1.58 1.01 0.02 5.45 0.00 -1.26 -0.47 121.76 128.08 1pu1 s ALA 56 Ca 0.01 -0.68 0.00 0.00 0.00 0.00 0.00 51.96 51.30 1pu1 s ALA 56 Cb -0.13 -0.18 -0.02 0.00 0.00 0.00 0.00 23.12 22.80 1pu1 s ALA 56 CO -0.05 0.20 -0.03 -1.21 0.00 0.00 0.00 175.76 174.66 1pu1 s GLU 57 N -0.84 0.29 -0.14 0.00 0.41 0.83 -4.99 118.70 114.26 1pu1 s GLU 57 Ca 0.02 -0.48 -0.00 0.00 -0.41 0.00 0.00 54.97 54.09 1pu1 s GLU 57 Cb -0.07 -0.01 0.03 0.00 -1.78 0.00 0.00 34.13 32.31 1pu1 s GLU 57 CO 0.01 -0.01 -0.08 -1.17 -0.49 0.00 0.00 175.26 173.51 1pu1 s LEU 58 N -1.10 1.47 -0.37 1.80 2.96 -1.26 -1.22 118.68 120.96 1pu1 s LEU 58 Ca -0.11 -0.48 -0.02 0.00 -0.22 0.00 0.00 54.13 53.31 1pu1 s LEU 58 Cb -0.07 -0.95 0.09 0.00 0.50 0.00 0.00 46.19 45.76 1pu1 s LEU 58 CO -0.01 -0.13 0.13 -0.31 -1.32 0.00 0.00 176.35 174.72 1pu1 s TYR 59 N 1.63 3.51 0.30 5.38 2.02 -0.07 -5.03 117.35 125.08 1pu1 s TYR 59 Ca 0.03 -2.30 -0.09 0.00 -0.37 0.00 0.00 57.07 54.34 1pu1 s TYR 59 Cb -0.14 -2.86 -0.07 0.00 -0.40 0.00 0.00 41.96 38.49 1pu1 s TYR 59 CO -0.09 -0.92 0.63 -0.51 -1.57 0.00 0.00 175.55 173.10 1pu1 s LEU 60 N 1.15 4.05 0.56 -1.29 1.43 -1.26 -0.01 118.68 123.30 1pu1 s LEU 60 Ca 0.05 0.97 -0.21 0.00 -1.03 0.00 0.00 54.13 53.91 1pu1 s LEU 60 Cb -0.21 -3.78 -0.04 0.00 0.03 0.00 0.00 46.19 42.18 1pu1 s LEU 60 CO -0.04 -0.20 1.30 -0.62 0.23 0.00 0.00 176.35 177.02 1pu1 s ASP 61 N -2.73 5.27 0.00 2.29 2.15 0.44 -4.66 116.67 119.43 1pu1 s ASP 61 Ca 0.48 2.62 0.00 0.00 0.43 0.00 0.00 52.55 56.09 1pu1 s ASP 61 Cb -0.11 -2.62 0.00 0.00 -0.30 0.00 0.00 42.92 39.89 1pu1 s ASP 61 CO 0.25 -1.55 0.14 -0.62 -0.17 0.00 0.00 175.17 173.21 1pu1 n GLU 62 N -1.18 0.25 0.00 4.34 -0.58 -1.26 -1.77 120.64 120.44 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 0.47 -1.11 0.00 0.00 -0.57 0.00 0.00 31.44 30.23 1pu1 n GLU 62 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 1pu1 n LEU 63 N 0.28 0.12 -4.33 -4.62 4.77 -1.26 -5.08 117.00 106.88 1pu1 n LEU 63 Ca 0.00 -0.12 -0.20 0.00 -0.03 0.00 0.00 56.01 55.66 1pu1 n LEU 63 Cb 0.06 0.00 -0.11 0.00 -2.33 0.00 0.00 43.42 41.04 1pu1 n LEU 63 CO 0.00 0.03 -0.47 -0.55 -1.33 0.00 0.00 177.39 175.07 1pu1 s SER 64 N -0.05 2.59 -0.32 -1.43 0.15 -0.73 -5.13 113.70 108.78 1pu1 s SER 64 Ca 0.00 -0.90 -0.02 0.00 0.70 0.00 0.00 55.95 55.74 1pu1 s SER 64 Cb 0.00 -0.14 0.12 0.00 -1.71 0.00 0.00 66.02 64.29 1pu1 s SER 64 CO 0.00 -0.08 0.19 -1.81 1.20 0.00 0.00 173.24 172.73 1pu1 s ASP 65 N -2.82 3.09 0.85 5.45 1.01 -1.26 -4.86 116.67 118.13 1pu1 s ASP 65 Ca 0.17 -1.72 -0.09 0.00 0.71 0.00 0.00 52.55 51.62 1pu1 s ASP 65 Cb -0.04 -0.30 0.17 0.00 1.01 0.00 0.00 42.92 43.76 1pu1 s ASP 65 CO 0.06 -0.37 1.17 0.00 0.21 0.00 0.00 175.17 176.25 1pu1 s ALA 66 N 1.58 2.94 0.24 5.23 0.00 -1.26 -5.08 121.76 125.41 1pu1 s ALA 66 Ca 0.14 -1.50 -0.20 0.00 0.00 0.00 0.00 51.96 50.40 1pu1 s ALA 66 Cb -0.19 -2.38 -0.08 0.00 0.00 0.00 0.00 23.12 20.46 1pu1 s ALA 66 CO -0.17 -2.01 0.74 -0.51 0.00 0.00 0.00 175.76 173.81 1pu1 s ASP 67 N -4.84 7.05 -1.05 0.00 1.11 -1.26 -4.93 116.67 112.75 1pu1 s ASP 67 Ca 0.71 1.43 -0.08 0.00 0.18 0.00 0.00 52.55 54.78 1pu1 s ASP 67 Cb -0.04 -2.42 -0.07 0.00 1.07 0.00 0.00 42.92 41.46 1pu1 s ASP 67 CO 0.49 0.01 2.25 -0.81 1.18 0.00 0.00 175.17 178.28 1pu1 n PRO 68 N 0.62 2.34 0.00 8.23 -0.04 -1.26 -1.52 135.00 143.37 1pu1 n PRO 68 Ca -0.02 -1.67 0.00 0.00 -0.04 0.00 0.00 63.50 61.77 1pu1 n PRO 68 Cb 0.51 -2.59 0.00 0.00 -0.04 0.00 0.00 33.50 31.38 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 3.82 0.00 0.32 0.55 0.00 -1.26 -5.05 105.19 103.58 1pu1 n GLY 69 Ca 0.51 0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.69 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 0.54 0.06 -0.61 2.10 -1.66 0.70 117.51 118.64 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 0.90 0.00 0.00 -1.09 0.00 0.00 36.82 36.63 1pu1 h ILE 70 CO 0.00 0.00 -0.03 0.58 -1.08 0.00 0.00 178.15 177.62 1pu1 h VAL 71 N 0.00 1.06 -0.88 2.19 2.07 -1.97 -3.20 116.25 115.52 1pu1 h VAL 71 Ca 0.06 -1.57 0.17 0.00 0.82 0.00 0.00 66.70 66.18 1pu1 h VAL 71 Cb 0.31 1.92 -0.07 0.00 -1.52 0.00 0.00 31.29 31.93 1pu1 h VAL 71 CO -0.00 0.33 0.58 -0.78 0.02 0.00 0.00 177.57 177.71 1pu1 h ASP 72 N -0.92 0.54 -0.52 0.57 3.58 -1.65 0.23 116.42 118.25 1pu1 h ASP 72 Ca -0.01 0.04 -0.05 0.00 0.42 0.00 0.00 57.03 57.44 1pu1 h ASP 72 Cb 0.60 -0.06 -0.03 0.00 1.72 0.00 0.00 39.33 41.56 1pu1 h ASP 72 CO 0.01 0.25 0.15 -0.33 -2.88 0.00 0.00 179.24 176.44 1pu1 h GLU 73 N 0.55 0.86 -0.33 0.28 5.08 -1.03 0.14 114.58 120.13 1pu1 h GLU 73 Ca 0.46 -0.17 -0.12 0.00 -1.00 0.00 0.00 59.36 58.52 1pu1 h GLU 73 Cb 0.92 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 30.03 1pu1 h GLU 73 CO -0.20 0.77 -0.25 0.00 -1.00 0.00 0.00 179.01 178.32 1pu1 h ALA 74 N 1.33 0.48 -0.25 3.43 0.00 -0.58 0.30 119.26 123.96 1pu1 h ALA 74 Ca 0.19 -0.39 -0.12 0.00 0.00 0.00 0.00 54.91 54.59 1pu1 h ALA 74 Cb 0.28 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 17.96 1pu1 h ALA 74 CO -0.00 0.47 -0.31 0.28 0.00 0.00 0.00 179.25 179.68 1pu1 h VAL 75 N 0.53 1.31 -0.81 0.00 2.07 -1.07 -0.89 116.25 117.38 1pu1 h VAL 75 Ca 0.06 -1.50 0.03 0.00 0.82 0.00 0.00 66.70 66.11 1pu1 h VAL 75 Cb 0.82 1.70 -0.05 0.00 -1.52 0.00 0.00 31.29 32.24 1pu1 h VAL 75 CO 0.07 0.47 0.52 -0.78 0.02 0.00 0.00 177.57 177.87 1pu1 h ASP 76 N 0.36 0.86 -0.67 0.57 3.58 -0.75 0.19 116.42 120.56 1pu1 h ASP 76 Ca 0.03 -0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.44 1pu1 h ASP 76 Cb 0.89 -0.19 -0.03 0.00 1.72 0.00 0.00 39.33 41.72 1pu1 h ASP 76 CO 0.07 0.60 0.29 0.00 -2.88 0.00 0.00 179.24 177.32 1pu1 h ALA 77 N 1.34 0.87 -0.35 -0.78 0.00 -0.81 0.50 119.26 120.02 1pu1 h ALA 77 Ca 0.32 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 1pu1 h ALA 77 Cb 0.01 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 1pu1 h ALA 77 CO -0.11 0.47 0.09 0.00 0.00 0.00 0.00 179.25 179.69 1pu1 h ALA 78 N 1.13 0.46 -0.50 0.00 0.00 -0.50 0.11 119.26 119.95 1pu1 h ALA 78 Ca 0.23 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1pu1 h ALA 78 Cb 0.17 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 17.81 1pu1 h ALA 78 CO -0.02 0.13 0.19 1.88 0.00 0.00 0.00 179.25 181.43 1pu1 h TYR 79 N 0.41 0.78 -0.16 0.00 0.05 -0.42 -0.04 116.97 117.58 1pu1 h TYR 79 Ca 0.11 -0.06 -0.19 0.00 0.05 0.00 0.00 58.73 58.64 1pu1 h TYR 79 Cb 0.29 -0.23 -0.00 0.00 1.01 0.00 0.00 36.73 37.80 1pu1 h TYR 79 CO 0.01 0.65 -0.65 0.00 -1.05 0.00 0.00 178.16 177.12 1pu1 h ARG 80 N 0.67 0.61 -0.51 4.88 3.08 -0.90 0.20 114.38 122.42 1pu1 h ARG 80 Ca 0.17 -0.44 -0.03 0.00 0.07 0.00 0.00 59.98 59.74 1pu1 h ARG 80 Cb 0.21 0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.31 1pu1 h ARG 80 CO -0.01 1.06 0.21 1.03 -1.07 0.00 0.00 179.97 181.19 1pu1 h SER 81 N 0.45 0.70 -0.21 7.04 0.87 -0.68 -0.19 113.55 121.53 1pu1 h SER 81 Ca -0.02 -0.16 -0.02 0.00 -1.23 0.00 0.00 61.79 60.36 1pu1 h SER 81 Cb 1.24 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 63.01 1pu1 h SER 81 CO 0.13 0.67 0.05 0.25 -0.53 0.00 0.00 176.83 177.40 1pu1 h LEU 82 N 0.69 0.31 -0.86 2.23 5.85 -0.87 -0.20 115.31 122.46 1pu1 h LEU 82 Ca 0.17 -0.23 0.02 0.00 0.84 0.00 0.00 57.88 58.68 1pu1 h LEU 82 Cb 0.19 -0.08 -0.05 0.00 0.37 0.00 0.00 40.66 41.09 1pu1 h LEU 82 CO -0.02 0.46 0.56 -0.08 -0.34 0.00 0.00 178.44 179.03 1pu1 h GLU 83 N 0.16 1.10 0.00 1.25 4.81 -0.86 -0.56 114.58 120.47 1pu1 h GLU 83 Ca 0.07 -0.07 -0.03 0.00 -0.13 0.00 0.00 59.36 59.20 1pu1 h GLU 83 Cb 0.26 -0.25 -0.00 0.00 0.63 0.00 0.00 28.75 29.39 1pu1 h GLU 83 CO 0.00 0.73 -0.15 1.03 -0.73 0.00 0.00 179.01 179.89 1pu1 h SER 84 N 1.13 0.00 0.20 1.04 0.87 -0.89 -2.00 113.55 113.90 1pu1 h SER 84 Ca 0.32 0.00 -0.28 0.00 -1.23 0.00 0.00 61.79 60.60 1pu1 h SER 84 Cb -0.09 0.00 0.03 0.00 -0.44 0.00 0.00 62.40 61.90 1pu1 h SER 84 CO -0.08 0.15 -1.27 0.15 -0.53 0.00 0.00 176.83 175.24 1pu1 h PHE 85 N 0.00 0.77 -0.30 2.24 3.57 -0.01 -3.06 116.94 120.16 1pu1 h PHE 85 Ca -0.00 -0.56 -0.06 0.00 3.53 0.00 0.00 57.97 60.88 1pu1 h PHE 85 Cb 0.73 -0.03 -0.02 0.00 2.79 0.00 0.00 35.95 39.42 1pu1 h PHE 85 CO 0.00 1.49 -0.08 -0.07 -2.23 0.00 0.00 178.31 177.42 1pu1 h LEU 86 N -0.07 0.46 0.00 0.59 -0.00 -1.15 -1.70 115.31 113.44 1pu1 h LEU 86 Ca -0.23 -0.10 0.00 0.00 -0.00 0.00 0.00 57.88 57.55 1pu1 h LEU 86 Cb 1.95 -0.12 0.00 0.00 -0.00 0.00 0.00 40.66 42.49 1pu1 h LEU 86 CO 0.21 0.58 0.00 -0.67 -0.00 0.00 0.00 178.44 178.56 1pu1 n ASP 87 N -4.24 0.00 -2.61 -0.43 2.03 -0.75 -0.56 116.55 109.99 1pu1 n ASP 87 Ca 0.01 -1.12 -0.08 0.00 0.52 0.00 0.00 54.79 54.12 1pu1 n ASP 87 Cb 0.29 0.00 0.04 0.00 -0.72 0.00 0.00 41.12 40.72 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 0.11 3.02 1.34 0.27 0.00 -0.65 -4.72 105.19 104.56 1pu1 n GLY 88 Ca 0.02 -1.54 0.00 0.00 0.00 0.00 0.00 46.02 44.49 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 -0.55 -2.88 0.82 1.61 7.35 -1.02 0.00 117.46 122.79 1pu1 n PHE 89 Ca 0.17 0.58 0.11 0.00 -0.76 0.00 0.00 57.45 57.56 1pu1 n PHE 89 Cb 0.83 1.68 0.03 0.00 0.35 0.00 0.00 39.48 42.38 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 -2.85 0.12 0.00 -4.13 1.74 0.28 -4.87 116.66 106.96 1pu1 n ARG 90 Ca 0.00 -0.01 0.00 0.00 -0.77 0.00 0.00 57.85 57.07 1pu1 n ARG 90 Cb 0.00 -1.53 0.00 0.00 -1.02 0.00 0.00 32.46 29.91 1pu1 n ARG 90 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50