#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s12 s ILE 2 N 0.00 4.26 -0.23 1.12 1.01 0.47 -3.83 121.20 124.00 1s12 s ILE 2 Ca 0.00 1.91 0.02 0.00 0.00 0.00 0.00 60.65 62.58 1s12 s ILE 2 Cb 0.00 -4.22 0.04 0.00 0.01 0.00 0.00 42.46 38.30 1s12 s ILE 2 CO 0.00 0.30 -0.14 -0.54 0.00 0.00 0.00 174.94 174.57 1s12 s LYS 3 N -0.13 2.53 -0.17 2.79 1.02 0.35 -0.38 119.74 125.75 1s12 s LYS 3 Ca 0.48 -1.15 -0.05 0.00 0.02 0.00 0.00 55.97 55.26 1s12 s LYS 3 Cb -0.26 -2.79 -0.03 0.00 -0.52 0.00 0.00 37.83 34.23 1s12 s LYS 3 CO 0.32 -0.44 0.01 0.08 -0.92 0.00 0.00 175.35 174.39 1s12 s VAL 4 N 1.18 4.25 -0.10 3.17 1.01 0.10 -1.75 120.40 128.26 1s12 s VAL 4 Ca -0.04 -0.22 0.04 0.00 0.00 0.00 0.00 61.98 61.75 1s12 s VAL 4 Cb -0.17 -2.89 -0.01 0.00 0.00 0.00 0.00 36.38 33.31 1s12 s VAL 4 CO -0.08 0.47 -0.22 -0.89 0.00 0.00 0.00 175.10 174.39 1s12 s THR 5 N 0.45 2.29 -0.10 3.92 2.01 -0.16 0.19 115.64 124.24 1s12 s THR 5 Ca -0.01 -0.95 0.01 0.00 0.31 0.00 0.00 61.69 61.06 1s12 s THR 5 Cb -0.14 -1.89 0.02 0.00 0.01 0.00 0.00 72.50 70.51 1s12 s THR 5 CO 0.02 0.56 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.70 1s12 s VAL 6 N 0.21 1.26 0.21 3.82 1.01 -0.23 -0.58 120.40 126.10 1s12 s VAL 6 Ca -0.13 -0.49 0.02 0.00 0.00 0.00 0.00 61.98 61.38 1s12 s VAL 6 Cb -0.16 -1.19 -0.01 0.00 0.00 0.00 0.00 36.38 35.01 1s12 s VAL 6 CO 0.07 0.40 0.09 0.35 0.00 0.00 0.00 175.10 176.00 1s12 n THR 7 N 4.40 0.00 1.21 3.92 -2.24 -0.19 -0.94 114.28 120.44 1s12 n THR 7 Ca -0.18 -1.27 0.14 0.00 -2.27 0.00 0.00 64.05 60.47 1s12 n THR 7 Cb 0.51 0.48 0.64 0.00 -2.10 0.00 0.00 70.33 69.85 1s12 n THR 7 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 1s12 n ASN 8 N -1.84 0.11 -0.04 3.42 3.02 -1.26 -3.77 115.26 114.90 1s12 n ASN 8 Ca -0.02 0.05 -0.02 0.00 -0.03 0.00 0.00 54.58 54.56 1s12 n ASN 8 Cb 0.33 -0.30 -0.10 0.00 -0.61 0.00 0.00 39.78 39.10 1s12 n ASN 8 CO 0.00 0.00 0.00 -1.20 -2.62 0.00 0.00 177.26 173.44 1s12 n SER 9 N -1.34 1.96 -3.64 6.41 7.64 -1.26 -4.89 113.62 118.49 1s12 n SER 9 Ca 0.11 0.00 -0.03 0.00 1.01 0.00 0.00 58.87 59.95 1s12 n SER 9 Cb 0.30 1.07 -0.01 0.00 -1.01 0.00 0.00 64.21 64.56 1s12 n SER 9 CO 0.00 0.00 0.00 0.72 -3.01 0.00 0.00 175.04 172.75 1s12 s PHE 10 N -2.51 -0.07 0.08 1.43 -0.71 -1.25 0.47 117.98 115.42 1s12 s PHE 10 Ca -0.06 -0.26 0.06 0.00 -1.04 0.00 0.00 56.93 55.63 1s12 s PHE 10 Cb 0.05 0.66 -0.03 0.00 -1.21 0.00 0.00 43.02 42.49 1s12 s PHE 10 CO 0.52 -0.85 -0.15 -0.59 -1.34 0.00 0.00 175.22 172.80 1s12 s PHE 11 N -2.99 1.33 0.02 3.49 -0.71 -0.46 -1.02 117.98 117.65 1s12 s PHE 11 Ca 0.14 -0.46 0.02 0.00 -1.04 0.00 0.00 56.93 55.60 1s12 s PHE 11 Cb -0.02 -0.74 -0.02 0.00 -1.21 0.00 0.00 43.02 41.04 1s12 s PHE 11 CO 0.03 0.09 -0.07 -2.00 -1.34 0.00 0.00 175.22 171.93 1s12 s GLU 12 N -1.81 0.48 -0.06 1.99 2.12 0.25 0.08 118.70 121.74 1s12 s GLU 12 Ca -0.00 -0.54 0.01 0.00 0.36 0.00 0.00 54.97 54.80 1s12 s GLU 12 Cb -0.10 -0.32 0.02 0.00 0.26 0.00 0.00 34.13 33.99 1s12 s GLU 12 CO 0.03 0.07 -0.07 0.08 -0.54 0.00 0.00 175.26 174.82 1s12 s VAL 13 N -0.91 0.80 0.08 3.70 1.01 0.17 -0.99 120.40 124.26 1s12 s VAL 13 Ca -0.06 -0.24 -0.03 0.00 0.00 0.00 0.00 61.98 61.64 1s12 s VAL 13 Cb -0.07 -0.79 -0.03 0.00 0.00 0.00 0.00 36.38 35.49 1s12 s VAL 13 CO 0.00 0.29 0.06 0.42 0.00 0.00 0.00 175.10 175.87 1s12 s THR 14 N 1.05 0.17 0.09 3.92 -4.23 -0.72 -1.14 115.64 114.79 1s12 s THR 14 Ca -0.08 -1.65 0.00 0.00 -1.18 0.00 0.00 61.69 58.78 1s12 s THR 14 Cb -0.14 -1.58 0.00 0.00 1.34 0.00 0.00 72.50 72.11 1s12 s THR 14 CO -0.00 -0.78 0.00 0.61 -0.54 0.00 0.00 174.62 173.90 1s12 n GLY 15 N 0.02 -1.60 3.26 3.99 0.00 -1.19 -0.50 105.19 109.17 1s12 n GLY 15 Ca -0.12 -1.43 -0.14 0.00 0.00 0.00 0.00 46.02 44.32 1s12 n GLY 15 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1s12 s HIS 16 N -1.55 1.29 0.13 1.61 3.76 -1.25 -4.67 115.29 114.61 1s12 s HIS 16 Ca 0.00 -0.97 0.08 0.00 -0.15 0.00 0.00 55.06 54.01 1s12 s HIS 16 Cb 0.00 -0.73 -0.04 0.00 1.11 0.00 0.00 32.58 32.92 1s12 s HIS 16 CO 0.00 -0.15 -0.10 0.00 -0.85 0.00 0.00 174.74 173.64 1s12 s ALA 17 N -3.57 2.94 0.18 -1.40 0.00 -1.26 -0.15 121.76 118.49 1s12 s ALA 17 Ca 0.24 -1.32 -0.13 0.00 0.00 0.00 0.00 51.96 50.76 1s12 s ALA 17 Cb 0.06 -0.84 0.09 0.00 0.00 0.00 0.00 23.12 22.43 1s12 s ALA 17 CO 0.05 0.59 1.83 -1.35 0.00 0.00 0.00 175.76 176.88 1s12 h PRO 18 N 3.39 0.80 -6.25 0.00 0.11 -1.97 -3.41 132.00 124.67 1s12 h PRO 18 Ca -0.48 -0.06 -0.56 0.00 0.11 0.00 0.00 66.00 65.01 1s12 h PRO 18 Cb 1.18 -0.17 -0.02 0.00 0.11 0.00 0.00 31.00 32.09 1s12 h PRO 18 CO 0.52 0.55 1.07 0.34 -0.21 0.00 0.00 178.00 180.28 1s12 s ASP 19 N -5.79 6.59 0.33 -2.05 -1.08 -1.26 -4.91 116.67 108.50 1s12 s ASP 19 Ca -0.13 1.87 0.09 0.00 -0.52 0.00 0.00 52.55 53.86 1s12 s ASP 19 Cb 0.13 -2.53 0.57 0.00 -1.46 0.00 0.00 42.92 39.63 1s12 s ASP 19 CO 0.76 -1.04 1.76 0.11 0.52 0.00 0.00 175.17 177.28 1s12 h LYS 20 N 9.81 0.14 -0.35 4.34 6.56 -2.00 -2.26 116.57 132.82 1s12 h LYS 20 Ca -0.34 -0.06 -0.11 0.00 -1.06 0.00 0.00 60.65 59.08 1s12 h LYS 20 Cb 1.15 -0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 32.80 1s12 h LYS 20 CO 0.98 0.51 -0.21 1.79 -2.06 0.00 0.00 179.45 180.46 1s12 h THR 21 N 0.12 1.29 -0.39 -0.16 1.35 -1.96 -2.01 112.91 111.16 1s12 h THR 21 Ca 0.01 -1.35 0.00 0.00 -0.55 0.00 0.00 66.41 64.53 1s12 h THR 21 Cb 0.74 1.41 -0.02 0.00 -1.73 0.00 0.00 68.15 68.55 1s12 h THR 21 CO 0.06 0.44 0.25 0.25 -0.25 0.00 0.00 175.52 176.27 1s12 h LEU 22 N 0.53 0.45 -0.46 3.87 5.85 -1.90 -0.55 115.31 123.10 1s12 h LEU 22 Ca 0.07 -0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.83 1s12 h LEU 22 Cb 0.76 -0.11 -0.05 0.00 0.37 0.00 0.00 40.66 41.63 1s12 h LEU 22 CO 0.06 0.33 0.17 0.00 -0.34 0.00 0.00 178.44 178.66 1s12 h ALA 24 N 1.29 0.68 -0.00 0.00 0.00 -1.05 0.02 119.26 120.20 1s12 h ALA 24 Ca 0.21 -0.39 -0.00 0.00 0.00 0.00 0.00 54.91 54.74 1s12 h ALA 24 Cb 0.20 -0.17 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 1s12 h ALA 24 CO -0.21 0.66 0.00 0.77 0.00 0.00 0.00 179.25 180.48 1s12 h SER 25 N 0.85 0.01 0.15 0.00 0.02 -0.86 -1.08 113.55 112.64 1s12 h SER 25 Ca 0.11 -0.18 -0.01 0.00 -0.84 0.00 0.00 61.79 60.88 1s12 h SER 25 Cb 0.78 -0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.32 1s12 h SER 25 CO 0.06 0.18 -0.07 0.58 -1.14 0.00 0.00 176.83 176.44 1s12 h VAL 26 N -0.17 0.86 -0.66 2.27 2.07 -1.17 -0.89 116.25 118.56 1s12 h VAL 26 Ca 0.00 -0.04 0.09 0.00 0.82 0.00 0.00 66.70 67.57 1s12 h VAL 26 Cb 0.18 0.89 -0.07 0.00 -1.52 0.00 0.00 31.29 30.76 1s12 h VAL 26 CO -0.00 0.01 0.29 0.77 0.02 0.00 0.00 177.57 178.66 1s12 h SER 27 N -0.23 0.35 -0.23 0.57 4.64 -0.92 -0.70 113.55 117.03 1s12 h SER 27 Ca -0.02 0.07 -0.05 0.00 -0.47 0.00 0.00 61.79 61.32 1s12 h SER 27 Cb 0.18 0.02 -0.01 0.00 -0.31 0.00 0.00 62.40 62.27 1s12 h SER 27 CO 0.03 0.20 -0.04 0.25 -0.87 0.00 0.00 176.83 176.41 1s12 h LEU 28 N 0.51 0.43 -0.36 5.97 5.85 -1.06 -0.78 115.31 125.87 1s12 h LEU 28 Ca 0.33 -0.35 -0.02 0.00 0.84 0.00 0.00 57.88 58.68 1s12 h LEU 28 Cb 0.37 -0.12 -0.02 0.00 0.37 0.00 0.00 40.66 41.27 1s12 h LEU 28 CO -0.28 0.67 0.14 0.25 -0.34 0.00 0.00 178.44 178.88 1s12 h LEU 29 N 0.17 0.49 -0.50 2.25 5.85 -0.92 -0.97 115.31 121.67 1s12 h LEU 29 Ca 0.06 -0.17 -0.15 0.00 0.84 0.00 0.00 57.88 58.46 1s12 h LEU 29 Cb 0.48 -0.13 -0.01 0.00 0.37 0.00 0.00 40.66 41.37 1s12 h LEU 29 CO 0.02 0.53 -0.45 0.71 -0.34 0.00 0.00 178.44 178.91 1s12 h THR 30 N 0.43 1.29 0.00 1.05 1.35 -1.13 -2.34 112.91 113.56 1s12 h THR 30 Ca 0.12 -1.64 -0.10 0.00 -0.55 0.00 0.00 66.41 64.24 1s12 h THR 30 Cb 0.19 1.55 -0.01 0.00 -1.73 0.00 0.00 68.15 68.15 1s12 h THR 30 CO -0.01 0.53 -0.50 1.56 -0.25 0.00 0.00 175.52 176.85 1s12 h GLN 31 N 0.58 0.00 0.17 4.72 4.20 -1.10 -1.56 115.11 122.12 1s12 h GLN 31 Ca 0.04 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.74 1s12 h GLN 31 Cb 1.00 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.78 1s12 h GLN 31 CO 0.10 0.50 -0.08 1.25 -0.67 0.00 0.00 178.83 179.92 1s12 h HIS 32 N 0.00 -0.22 -0.84 2.96 2.76 -0.93 0.31 115.15 119.19 1s12 h HIS 32 Ca -0.00 -0.01 -0.03 0.00 -2.20 0.00 0.00 60.37 58.13 1s12 h HIS 32 Cb 1.01 0.07 -0.04 0.00 1.55 0.00 0.00 27.41 30.00 1s12 h HIS 32 CO 0.00 -0.01 0.40 0.28 -1.30 0.00 0.00 177.93 177.30 1s12 h VAL 33 N -0.38 1.26 -0.67 5.26 2.07 -1.31 -0.33 116.25 122.14 1s12 h VAL 33 Ca -0.02 -0.72 -0.01 0.00 0.82 0.00 0.00 66.70 66.77 1s12 h VAL 33 Cb 0.30 0.18 -0.03 0.00 -1.52 0.00 0.00 31.29 30.22 1s12 h VAL 33 CO 0.04 0.31 0.38 0.00 0.02 0.00 0.00 177.57 178.32 1s12 h ALA 34 N 1.25 0.85 -0.50 1.67 0.00 -1.05 -0.62 119.26 120.87 1s12 h ALA 34 Ca 0.29 -0.10 -0.11 0.00 0.00 0.00 0.00 54.91 54.99 1s12 h ALA 34 Cb 0.11 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.62 1s12 h ALA 34 CO -0.04 0.35 -0.12 -0.91 0.00 0.00 0.00 179.25 178.53 1s12 h ASN 35 N 0.91 0.93 -0.29 0.00 2.35 -0.04 -1.56 115.58 117.88 1s12 h ASN 35 Ca 0.24 -0.30 -0.01 0.00 -0.55 0.00 0.00 56.30 55.68 1s12 h ASN 35 Cb 0.01 -0.25 -0.01 0.00 0.05 0.00 0.00 38.32 38.12 1s12 h ASN 35 CO -0.04 1.05 0.15 0.15 -1.65 0.00 0.00 177.43 177.09 1s12 h PHE 36 N 0.83 0.41 -0.49 1.19 3.04 -0.62 -2.30 116.94 119.01 1s12 h PHE 36 Ca 0.13 -0.02 -0.05 0.00 3.98 0.00 0.00 57.97 62.01 1s12 h PHE 36 Cb 0.66 -0.13 -0.02 0.00 2.56 0.00 0.00 35.95 39.02 1s12 h PHE 36 CO 0.04 0.37 0.10 -0.07 -2.02 0.00 0.00 178.31 176.73 1s12 h LEU 37 N 0.34 0.76 -0.85 0.59 3.38 -1.00 -3.12 115.31 115.41 1s12 h LEU 37 Ca 0.10 -0.25 -0.07 0.00 0.09 0.00 0.00 57.88 57.75 1s12 h LEU 37 Cb 0.10 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.63 1s12 h LEU 37 CO -0.01 0.81 0.07 0.50 0.09 0.00 0.00 178.44 179.90 1s12 h LYS 38 N 0.68 0.92 -0.97 1.13 3.64 -1.23 0.15 116.57 120.89 1s12 h LYS 38 Ca 0.15 -0.23 0.12 0.00 -1.27 0.00 0.00 60.65 59.41 1s12 h LYS 38 Cb 0.36 -0.11 -0.08 0.00 -0.41 0.00 0.00 32.23 31.99 1s12 h LYS 38 CO 0.01 0.87 0.62 0.00 -2.27 0.00 0.00 179.45 178.67 1s12 h ALA 39 N 1.20 1.58 -0.59 5.00 0.00 -1.34 -0.15 119.26 124.96 1s12 h ALA 39 Ca 0.17 0.01 -0.11 0.00 0.00 0.00 0.00 54.91 54.99 1s12 h ALA 39 Cb 0.42 -0.20 -0.06 0.00 0.00 0.00 0.00 17.79 17.94 1s12 h ALA 39 CO 0.01 0.19 0.12 -0.85 0.00 0.00 0.00 179.25 178.72 1s12 n GLU 40 N -4.59 3.94 -2.88 0.00 0.28 -1.15 -4.94 120.64 111.29 1s12 n GLU 40 Ca 0.18 -3.09 -0.21 0.00 -0.16 0.00 0.00 57.16 53.88 1s12 n GLU 40 Cb 0.36 -2.16 0.01 0.00 1.43 0.00 0.00 31.44 31.07 1s12 n GLU 40 CO 0.00 0.00 0.00 1.63 -0.16 0.00 0.00 177.13 178.60 1s12 n LYS 41 N 0.01 -3.50 -0.28 3.44 5.02 -0.07 -4.87 118.16 117.91 1s12 n LYS 41 Ca 0.33 0.77 0.10 0.00 -2.02 0.00 0.00 58.31 57.49 1s12 n LYS 41 Cb 1.23 -5.52 0.26 0.00 -0.02 0.00 0.00 35.03 30.98 1s12 n LYS 41 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1s12 n LYS 42 N -3.56 2.68 -3.52 1.97 4.76 0.50 -4.88 118.16 116.10 1s12 n LYS 42 Ca -0.12 -2.41 -0.14 0.00 -2.87 0.00 0.00 58.31 52.77 1s12 n LYS 42 Cb 0.61 -1.47 -0.05 0.00 -1.84 0.00 0.00 35.03 32.29 1s12 n LYS 42 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1s12 s ALA 43 N -1.06 -1.80 -0.11 7.82 0.00 -1.19 -0.67 121.76 124.74 1s12 s ALA 43 Ca 0.40 1.23 0.02 0.00 0.00 0.00 0.00 51.96 53.60 1s12 s ALA 43 Cb 0.21 -0.01 -0.01 0.00 0.00 0.00 0.00 23.12 23.31 1s12 s ALA 43 CO 0.28 -0.46 -0.18 0.21 0.00 0.00 0.00 175.76 175.61 1s12 s LYS 44 N -1.84 3.18 -0.20 0.00 2.20 -0.54 -4.33 119.74 118.21 1s12 s LYS 44 Ca -0.04 -0.78 -0.08 0.00 -0.36 0.00 0.00 55.97 54.71 1s12 s LYS 44 Cb -0.00 -2.46 -0.04 0.00 -1.51 0.00 0.00 37.83 33.81 1s12 s LYS 44 CO 0.01 0.22 0.08 0.42 -0.36 0.00 0.00 175.35 175.73 1s12 s ILE 45 N 0.29 4.87 -0.30 5.43 1.09 -1.26 -1.31 121.20 130.01 1s12 s ILE 45 Ca -0.13 0.00 -0.04 0.00 -1.10 0.00 0.00 60.65 59.38 1s12 s ILE 45 Cb -0.17 -3.22 0.03 0.00 -1.06 0.00 0.00 42.46 38.05 1s12 s ILE 45 CO 0.07 0.43 0.04 -0.54 -0.10 0.00 0.00 174.94 174.83 1s12 s LYS 46 N 0.62 2.70 -0.14 2.79 1.02 -0.05 -5.01 119.74 121.68 1s12 s LYS 46 Ca 0.04 -1.10 0.02 0.00 0.02 0.00 0.00 55.97 54.95 1s12 s LYS 46 Cb -0.13 -3.27 0.00 0.00 -0.52 0.00 0.00 37.83 33.92 1s12 s LYS 46 CO 0.01 -0.56 -0.19 0.21 -0.92 0.00 0.00 175.35 173.90 1s12 s LYS 47 N 1.36 3.12 0.20 1.68 2.47 -1.26 -0.90 119.74 126.41 1s12 s LYS 47 Ca -0.02 -0.81 -0.03 0.00 -1.56 0.00 0.00 55.97 53.56 1s12 s LYS 47 Cb -0.19 -2.49 -0.04 0.00 -1.46 0.00 0.00 37.83 33.66 1s12 s LYS 47 CO 0.00 0.05 0.16 -2.00 0.16 0.00 0.00 175.35 173.73 1s12 s GLU 48 N 0.69 1.21 0.00 4.03 2.12 0.17 -5.01 118.70 121.90 1s12 s GLU 48 Ca -0.09 -1.55 0.00 0.00 0.36 0.00 0.00 54.97 53.69 1s12 s GLU 48 Cb -0.16 0.29 0.00 0.00 0.26 0.00 0.00 34.13 34.52 1s12 s GLU 48 CO 0.01 -0.40 0.05 -1.13 -0.54 0.00 0.00 175.26 173.25 1s12 n SER 49 N -0.26 0.00 -2.72 -1.70 3.41 -1.26 -1.57 113.62 109.52 1s12 n SER 49 Ca 0.00 0.05 -0.32 0.00 -0.26 0.00 0.00 58.87 58.34 1s12 n SER 49 Cb 0.65 0.00 0.01 0.00 -0.26 0.00 0.00 64.21 64.61 1s12 n SER 49 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1s12 n GLY 50 N -0.25 5.82 3.28 5.00 0.00 -1.26 -4.96 105.19 112.81 1s12 n GLY 50 Ca 0.00 -2.66 -0.10 0.00 0.00 0.00 0.00 46.02 43.26 1s12 n GLY 50 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1s12 s TYR 51 N -3.76 -0.62 -0.03 1.61 6.14 -0.61 -3.18 117.35 116.89 1s12 s TYR 51 Ca 0.49 1.32 0.00 0.00 0.64 0.00 0.00 57.07 59.52 1s12 s TYR 51 Cb 0.40 0.27 0.03 0.00 0.42 0.00 0.00 41.96 43.08 1s12 s TYR 51 CO -0.27 -0.36 -0.01 -1.17 0.64 0.00 0.00 175.55 174.39 1s12 s LEU 52 N 1.49 1.17 -0.04 6.97 2.96 -0.29 0.46 118.68 131.40 1s12 s LEU 52 Ca -0.09 -0.04 -0.00 0.00 -0.22 0.00 0.00 54.13 53.78 1s12 s LEU 52 Cb -0.09 -0.26 0.03 0.00 0.50 0.00 0.00 46.19 46.37 1s12 s LEU 52 CO -0.13 -0.10 -0.00 -0.75 -1.32 0.00 0.00 176.35 174.05 1s12 s LYS 53 N 1.04 0.42 -0.25 1.98 2.20 -0.08 0.43 119.74 125.48 1s12 s LYS 53 Ca -0.10 0.09 -0.00 0.00 -0.36 0.00 0.00 55.97 55.60 1s12 s LYS 53 Cb -0.14 -0.66 0.03 0.00 -1.51 0.00 0.00 37.83 35.56 1s12 s LYS 53 CO -0.01 -0.19 -0.08 0.08 -0.36 0.00 0.00 175.35 174.79 1s12 s VAL 54 N 1.35 2.65 -0.32 4.02 1.01 0.11 -0.87 120.40 128.36 1s12 s VAL 54 Ca -0.05 -1.18 -0.15 0.00 0.00 0.00 0.00 61.98 60.60 1s12 s VAL 54 Cb -0.13 -2.39 -0.02 0.00 0.00 0.00 0.00 36.38 33.84 1s12 s VAL 54 CO -0.02 0.16 0.35 -0.75 0.00 0.00 0.00 175.10 174.83 1s12 s LYS 55 N 1.27 3.68 0.77 2.72 2.20 -0.43 -1.35 119.74 128.59 1s12 s LYS 55 Ca -0.02 -0.33 -0.12 0.00 -0.36 0.00 0.00 55.97 55.15 1s12 s LYS 55 Cb -0.17 -3.76 0.06 0.00 -1.51 0.00 0.00 37.83 32.44 1s12 s LYS 55 CO -0.05 -0.45 1.11 -0.06 -0.36 0.00 0.00 175.35 175.54 1s12 s PHE 56 N 2.00 2.44 -0.22 4.03 0.08 0.18 -1.47 117.98 125.01 1s12 s PHE 56 Ca 0.12 1.59 -0.08 0.00 0.12 0.00 0.00 56.93 58.67 1s12 s PHE 56 Cb -0.16 -3.13 0.09 0.00 -0.57 0.00 0.00 43.02 39.25 1s12 s PHE 56 CO 0.11 -1.95 0.48 -1.21 -0.10 0.00 0.00 175.22 172.56 1s12 s GLU 57 N -4.66 0.41 -1.40 0.44 2.02 0.15 -4.87 118.70 110.79 1s12 s GLU 57 Ca 0.64 1.09 -0.03 0.00 0.02 0.00 0.00 54.97 56.69 1s12 s GLU 57 Cb -0.19 0.37 0.00 0.00 0.10 0.00 0.00 34.13 34.41 1s12 s GLU 57 CO 0.53 -0.22 0.39 0.39 0.02 0.00 0.00 175.26 176.37 1s12 n GLU 58 N 5.15 -2.65 -2.09 1.61 1.02 -1.26 -4.49 120.64 117.93 1s12 n GLU 58 Ca -0.12 0.35 -0.41 0.00 -0.02 0.00 0.00 57.16 56.95 1s12 n GLU 58 Cb 0.51 -4.27 -0.02 0.00 -0.02 0.00 0.00 31.44 27.64 1s12 n GLU 58 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1s12 s LEU 59 N -7.01 4.41 0.00 -4.62 1.43 -1.26 -5.01 118.68 106.62 1s12 s LEU 59 Ca 0.06 2.66 0.02 0.00 -1.03 0.00 0.00 54.13 55.83 1s12 s LEU 59 Cb -0.02 -3.64 0.02 0.00 0.03 0.00 0.00 46.19 42.58 1s12 s LEU 59 CO 0.91 -0.59 0.17 -0.62 0.23 0.00 0.00 176.35 176.45 1s12 n GLU 60 N 1.48 0.94 -0.34 1.70 1.02 -1.26 -4.95 120.64 119.23 1s12 n GLU 60 Ca 0.03 -2.78 0.14 0.00 -0.02 0.00 0.00 57.16 54.53 1s12 n GLU 60 Cb 0.41 0.51 0.34 0.00 -0.02 0.00 0.00 31.44 32.68 1s12 n GLU 60 CO 0.00 0.00 0.00 -0.97 1.18 0.00 0.00 177.13 177.34 1s12 h ASN 61 N 0.72 0.65 0.70 1.62 -0.00 -1.99 -2.00 115.58 115.27 1s12 h ASN 61 Ca -0.30 0.12 -0.03 0.00 -0.00 0.00 0.00 56.30 56.10 1s12 h ASN 61 Cb 0.99 0.02 -0.01 0.00 -0.00 0.00 0.00 38.32 39.33 1s12 h ASN 61 CO 0.48 0.15 -0.48 0.00 -0.00 0.00 0.00 177.43 177.59 1s12 h GLU 63 N -1.13 0.40 -0.75 0.00 9.09 -1.89 -1.28 114.58 119.02 1s12 h GLU 63 Ca -0.09 -0.14 0.06 0.00 0.05 0.00 0.00 59.36 59.24 1s12 h GLU 63 Cb 0.92 -0.03 -0.06 0.00 -1.65 0.00 0.00 28.75 27.93 1s12 h GLU 63 CO 0.06 0.62 0.44 0.28 0.05 0.00 0.00 179.01 180.46 1s12 h VAL 64 N 0.36 0.99 -0.27 -1.06 2.07 -1.30 0.42 116.25 117.45 1s12 h VAL 64 Ca 0.05 -0.27 -0.17 0.00 0.82 0.00 0.00 66.70 67.13 1s12 h VAL 64 Cb 0.63 0.12 0.00 0.00 -1.52 0.00 0.00 31.29 30.52 1s12 h VAL 64 CO 0.04 0.14 -0.49 0.11 0.02 0.00 0.00 177.57 177.40 1s12 h LYS 65 N 0.79 0.82 -0.53 1.57 1.57 -1.06 -0.06 116.57 119.67 1s12 h LYS 65 Ca 0.33 -0.51 -0.02 0.00 -1.87 0.00 0.00 60.65 58.58 1s12 h LYS 65 Cb 0.20 0.06 -0.02 0.00 0.08 0.00 0.00 32.23 32.54 1s12 h LYS 65 CO -0.18 1.14 0.27 0.28 -0.57 0.00 0.00 179.45 180.39 1s12 h VAL 66 N 0.58 1.19 -0.62 0.50 2.07 -0.46 -1.08 116.25 118.44 1s12 h VAL 66 Ca 0.02 -0.53 -0.04 0.00 0.82 0.00 0.00 66.70 66.96 1s12 h VAL 66 Cb 1.10 0.57 -0.03 0.00 -1.52 0.00 0.00 31.29 31.41 1s12 h VAL 66 CO 0.11 0.21 0.21 -0.07 0.02 0.00 0.00 177.57 178.06 1s12 h LEU 67 N 0.71 0.88 -1.22 2.57 3.38 -0.12 -1.11 115.31 120.41 1s12 h LEU 67 Ca 0.18 -0.20 -0.03 0.00 0.09 0.00 0.00 57.88 57.93 1s12 h LEU 67 Cb 0.10 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.59 1s12 h LEU 67 CO -0.03 0.84 0.24 0.00 0.09 0.00 0.00 178.44 179.58 1s12 h ALA 68 N 1.08 1.39 -0.39 1.53 0.00 -0.71 -1.54 119.26 120.61 1s12 h ALA 68 Ca 0.20 -0.13 -0.14 0.00 0.00 0.00 0.00 54.91 54.84 1s12 h ALA 68 Cb 0.26 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1s12 h ALA 68 CO -0.01 0.47 -0.31 0.00 0.00 0.00 0.00 179.25 179.40 1s12 h ALA 69 N 1.49 0.71 -0.72 0.00 0.00 -0.79 -1.55 119.26 118.40 1s12 h ALA 69 Ca 0.19 -0.42 -0.01 0.00 0.00 0.00 0.00 54.91 54.67 1s12 h ALA 69 Cb 0.12 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.74 1s12 h ALA 69 CO -0.02 0.66 0.40 1.98 0.00 0.00 0.00 179.25 182.28 1s12 h MET 70 N 0.73 1.00 -0.26 0.00 -1.53 -0.58 -1.75 114.93 112.54 1s12 h MET 70 Ca 0.08 -0.11 -0.04 0.00 -3.44 0.00 0.00 59.70 56.19 1s12 h MET 70 Cb 0.87 -0.20 -0.01 0.00 -0.55 0.00 0.00 31.60 31.71 1s12 h MET 70 CO 0.08 0.74 0.00 0.28 0.14 0.00 0.00 176.91 178.15 1s12 h VAL 71 N 0.99 1.25 -0.58 -5.77 2.07 -1.17 -1.31 116.25 111.73 1s12 h VAL 71 Ca 0.25 -0.91 0.11 0.00 0.82 0.00 0.00 66.70 66.98 1s12 h VAL 71 Cb 0.02 1.34 -0.08 0.00 -1.52 0.00 0.00 31.29 31.05 1s12 h VAL 71 CO -0.04 0.29 0.13 -0.09 0.02 0.00 0.00 177.57 177.87 1s12 h ARG 72 N 0.24 0.26 -0.52 1.57 2.43 -1.07 0.35 114.38 117.64 1s12 h ARG 72 Ca 0.07 -0.02 -0.11 0.00 -0.81 0.00 0.00 59.98 59.12 1s12 h ARG 72 Cb 0.41 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 29.89 1s12 h ARG 72 CO 0.01 0.17 -0.09 1.03 -1.51 0.00 0.00 179.97 179.58 1s12 h SER 73 N 0.26 0.96 -0.08 -3.80 0.87 -1.12 -1.19 113.55 109.46 1s12 h SER 73 Ca 0.30 -0.30 -0.14 0.00 -1.23 0.00 0.00 61.79 60.42 1s12 h SER 73 Cb 0.44 -0.26 -0.01 0.00 -0.44 0.00 0.00 62.40 62.13 1s12 h SER 73 CO -0.38 1.07 -0.43 -0.07 -0.53 0.00 0.00 176.83 176.48 1s12 h LEU 74 N 0.87 0.67 -1.04 2.23 3.38 -0.02 -1.15 115.31 120.24 1s12 h LEU 74 Ca 0.14 -0.31 -0.06 0.00 0.09 0.00 0.00 57.88 57.74 1s12 h LEU 74 Cb 0.64 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 41.18 1s12 h LEU 74 CO 0.04 1.01 -0.01 0.11 0.09 0.00 0.00 178.44 179.69 1s12 h LYS 75 N 0.51 0.68 -0.78 1.13 1.57 -0.17 -0.21 116.57 119.30 1s12 h LYS 75 Ca 0.04 -0.17 -0.05 0.00 -1.87 0.00 0.00 60.65 58.60 1s12 h LYS 75 Cb 0.96 -0.09 -0.03 0.00 0.08 0.00 0.00 32.23 33.15 1s12 h LYS 75 CO 0.09 0.70 0.29 0.93 -0.57 0.00 0.00 179.45 180.88 1s12 h GLU 76 N 0.64 1.18 0.00 3.15 5.08 -0.63 -1.62 114.58 122.37 1s12 h GLU 76 Ca 0.13 -0.23 -0.11 0.00 -1.00 0.00 0.00 59.36 58.16 1s12 h GLU 76 Cb 0.41 -0.18 -0.02 0.00 0.50 0.00 0.00 28.75 29.46 1s12 h GLU 76 CO 0.02 0.97 -0.51 -0.07 -1.00 0.00 0.00 179.01 178.42 1s12 h LEU 77 N 1.14 0.00 -0.89 1.33 3.38 -0.61 -2.70 115.31 116.96 1s12 h LEU 77 Ca 0.26 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.21 1s12 h LEU 77 Cb 0.25 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.95 1s12 h LEU 77 CO -0.02 0.51 0.51 -0.08 0.09 0.00 0.00 178.44 179.45 1s12 h GLU 78 N 0.00 1.23 -0.47 1.13 4.81 -0.28 0.12 114.58 121.12 1s12 h GLU 78 Ca -0.01 -0.13 -0.01 0.00 -0.13 0.00 0.00 59.36 59.08 1s12 h GLU 78 Cb 0.93 -0.25 -0.02 0.00 0.63 0.00 0.00 28.75 30.04 1s12 h GLU 78 CO 0.07 0.89 0.25 1.96 -0.73 0.00 0.00 179.01 181.44 1s12 h GLN 79 N 1.24 0.67 -0.21 1.92 4.20 -1.01 -1.75 115.11 120.16 1s12 h GLN 79 Ca 0.32 -0.08 -0.16 0.00 0.06 0.00 0.00 58.65 58.79 1s12 h GLN 79 Cb -0.00 -0.13 0.00 0.00 0.30 0.00 0.00 27.48 27.65 1s12 h GLN 79 CO -0.05 0.54 -0.47 0.87 -0.67 0.00 0.00 178.83 179.04 1s12 h LYS 80 N 0.62 0.70 -2.28 1.46 1.57 -1.20 -3.36 116.57 114.09 1s12 h LYS 80 Ca 0.17 -0.46 -0.59 0.00 -1.87 0.00 0.00 60.65 57.89 1s12 h LYS 80 Cb 0.07 0.06 -0.42 0.00 0.08 0.00 0.00 32.23 32.02 1s12 h LYS 80 CO -0.03 1.09 -0.64 1.19 -0.57 0.00 0.00 179.45 180.49 1s12 n PHE 81 N -4.16 3.97 -0.27 -1.35 3.72 0.35 -4.93 117.46 114.78 1s12 n PHE 81 Ca -0.06 -4.01 0.33 0.00 -0.05 0.00 0.00 57.45 53.67 1s12 n PHE 81 Cb 0.58 -0.50 0.72 0.00 -0.94 0.00 0.00 39.48 39.35 1s12 n PHE 81 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1s12 h PRO 82 N 3.09 0.00 -0.01 -1.08 0.13 -1.47 0.21 132.00 132.87 1s12 h PRO 82 Ca 0.14 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.27 1s12 h PRO 82 Cb 0.52 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.65 1s12 h PRO 82 CO 0.82 0.00 -0.35 -1.13 -0.23 0.00 0.00 178.00 177.11 1s12 n SER 83 N -3.98 1.69 -0.00 1.44 3.41 -1.26 -4.34 113.62 110.59 1s12 n SER 83 Ca 0.24 -1.31 0.06 0.00 -0.26 0.00 0.00 58.87 57.59 1s12 n SER 83 Cb 1.24 0.30 -0.07 0.00 -0.26 0.00 0.00 64.21 65.42 1s12 n SER 83 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1s12 n GLN 84 N -0.17 2.16 -3.72 4.33 6.02 0.69 -4.76 117.38 121.93 1s12 n GLN 84 Ca 0.11 -0.04 -0.13 0.00 -0.01 0.00 0.00 57.00 56.93 1s12 n GLN 84 Cb 0.43 -1.13 -0.10 0.00 1.02 0.00 0.00 30.24 30.46 1s12 n GLN 84 CO 0.00 0.00 0.00 -1.50 -1.01 0.00 0.00 177.06 174.55 1s12 s ILE 85 N -2.35 -0.00 -0.09 5.09 2.07 -0.96 -0.40 121.20 124.56 1s12 s ILE 85 Ca 0.01 0.01 0.02 0.00 -1.41 0.00 0.00 60.65 59.28 1s12 s ILE 85 Cb 0.08 -0.62 0.01 0.00 0.13 0.00 0.00 42.46 42.07 1s12 s ILE 85 CO 0.47 0.00 -0.14 -0.60 -1.91 0.00 0.00 174.94 172.77 1s12 s ARG 86 N 0.40 1.98 -0.32 3.50 3.52 0.49 -4.71 118.95 123.81 1s12 s ARG 86 Ca -0.01 -0.48 -0.06 0.00 -0.13 0.00 0.00 55.73 55.05 1s12 s ARG 86 Cb -0.04 -1.70 0.03 0.00 -1.56 0.00 0.00 34.95 31.69 1s12 s ARG 86 CO -0.01 -0.05 0.08 0.08 -0.81 0.00 0.00 175.30 174.59 1s12 s VAL 87 N 0.95 3.75 -0.30 7.11 1.01 -1.26 0.01 120.40 131.66 1s12 s VAL 87 Ca -0.08 -1.01 -0.04 0.00 0.00 0.00 0.00 61.98 60.85 1s12 s VAL 87 Cb -0.15 -3.06 0.04 0.00 0.00 0.00 0.00 36.38 33.21 1s12 s VAL 87 CO -0.00 -0.08 0.03 -1.61 0.00 0.00 0.00 175.10 173.44 1s12 s GLU 88 N 1.42 2.64 -0.33 2.72 2.02 0.13 -4.98 118.70 122.31 1s12 s GLU 88 Ca -0.01 -1.14 -0.17 0.00 0.02 0.00 0.00 54.97 53.67 1s12 s GLU 88 Cb -0.19 -3.25 -0.01 0.00 0.10 0.00 0.00 34.13 30.78 1s12 s GLU 88 CO 0.02 -0.57 0.48 0.08 0.02 0.00 0.00 175.26 175.29 1s12 s VAL 89 N 1.34 5.06 -0.56 2.63 1.01 -1.26 -1.06 120.40 127.55 1s12 s VAL 89 Ca -0.02 0.38 -0.21 0.00 0.00 0.00 0.00 61.98 62.12 1s12 s VAL 89 Cb -0.19 -3.91 0.06 0.00 0.00 0.00 0.00 36.38 32.35 1s12 s VAL 89 CO -0.00 -0.13 0.80 -0.63 0.00 0.00 0.00 175.10 175.13 1s12 s ILE 90 N 2.31 4.61 -0.61 2.22 1.09 -0.11 -4.95 121.20 125.76 1s12 s ILE 90 Ca 0.18 -0.30 -0.17 0.00 -1.10 0.00 0.00 60.65 59.25 1s12 s ILE 90 Cb -0.16 -4.47 0.13 0.00 -1.06 0.00 0.00 42.46 36.90 1s12 s ILE 90 CO 0.12 -1.07 0.63 -1.81 -0.10 0.00 0.00 174.94 172.72 1s12 s ASP 91 N 3.06 6.27 0.08 3.58 1.01 -1.26 -4.71 116.67 124.69 1s12 s ASP 91 Ca 0.21 -1.75 0.06 0.00 0.71 0.00 0.00 52.55 51.77 1s12 s ASP 91 Cb -0.17 -2.25 -0.04 0.00 1.01 0.00 0.00 42.92 41.46 1s12 s ASP 91 CO 0.13 -0.94 -0.07 0.21 0.21 0.00 0.00 175.17 174.71 1s12 s ASN 92 N 3.46 4.61 0.00 0.27 2.47 -1.26 -4.94 114.94 119.54 1s12 s ASN 92 Ca 0.09 -0.29 0.00 0.00 0.42 0.00 0.00 52.86 53.08 1s12 s ASN 92 Cb -0.25 -0.98 0.00 0.00 -1.45 0.00 0.00 41.25 38.58 1s12 s ASN 92 CO 0.03 0.19 0.00 0.61 -3.72 0.00 0.00 177.10 174.21 1s12 n GLY 93 N 0.81 0.28 0.00 1.21 0.00 -1.26 -5.15 105.19 101.08 1s12 n GLY 93 Ca -0.13 -1.22 0.00 0.00 0.00 0.00 0.00 46.02 44.67 1s12 n GLY 93 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18