#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s62 s GLU 2 N 0.00 0.36 -0.91 0.00 2.02 -1.26 -5.09 118.70 113.82 1s62 s GLU 2 Ca 0.00 -0.58 -0.12 0.00 0.02 0.00 0.00 54.97 54.29 1s62 s GLU 2 Cb 0.00 -0.94 0.24 0.00 0.10 0.00 0.00 34.13 33.52 1s62 s GLU 2 CO 0.00 -1.08 0.87 -0.06 0.02 0.00 0.00 175.26 175.01 1s62 s PHE 3 N 1.92 3.92 -1.27 1.61 0.08 -1.26 -4.96 117.98 118.03 1s62 s PHE 3 Ca 0.12 -2.26 -0.14 0.00 0.12 0.00 0.00 56.93 54.77 1s62 s PHE 3 Cb -0.16 -3.80 0.14 0.00 -0.57 0.00 0.00 43.02 38.63 1s62 s PHE 3 CO -0.24 -0.97 1.68 0.41 -0.10 0.00 0.00 175.22 175.99 1s62 n GLY 4 N 3.52 3.62 3.64 4.36 0.00 -1.26 -4.97 105.19 114.10 1s62 n GLY 4 Ca 0.17 -1.88 -0.43 0.00 0.00 0.00 0.00 46.02 43.89 1s62 n GLY 4 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1s62 n ASN 5 N 5.86 3.81 0.02 1.61 5.15 -1.26 -4.89 115.26 125.56 1s62 n ASN 5 Ca 0.42 0.64 -0.12 0.00 -0.60 0.00 0.00 54.58 54.91 1s62 n ASN 5 Cb 0.42 -1.54 -0.09 0.00 -0.53 0.00 0.00 39.78 38.04 1s62 n ASN 5 CO 0.00 0.00 0.00 0.71 1.40 0.00 0.00 177.26 179.37 1s62 h THR 6 N 6.21 1.18 -2.82 -0.44 1.35 -2.04 -3.45 112.91 112.90 1s62 h THR 6 Ca -0.46 -1.21 -0.56 0.00 -0.55 0.00 0.00 66.41 63.63 1s62 h THR 6 Cb 1.24 1.93 -0.03 0.00 -1.73 0.00 0.00 68.15 69.56 1s62 h THR 6 CO 0.95 0.28 -0.41 -1.59 -0.25 0.00 0.00 175.52 174.51 1s62 s LYS 7 N -3.81 3.49 -0.07 4.72 0.00 -1.26 -5.08 119.74 117.73 1s62 s LYS 7 Ca -0.15 -0.40 -0.22 0.00 0.00 0.00 0.00 55.97 55.20 1s62 s LYS 7 Cb 0.01 -2.92 -0.04 0.00 0.00 0.00 0.00 37.83 34.88 1s62 s LYS 7 CO 0.60 0.49 0.65 1.21 0.00 0.00 0.00 175.35 178.30 1s62 s ASN 8 N -2.93 6.93 0.00 0.03 2.47 -1.26 -5.03 114.94 115.14 1s62 s ASN 8 Ca 0.37 1.11 0.00 0.00 0.42 0.00 0.00 52.86 54.76 1s62 s ASN 8 Cb -0.12 -2.38 0.00 0.00 -1.45 0.00 0.00 41.25 37.30 1s62 s ASN 8 CO 0.28 -0.08 0.00 -3.20 -3.72 0.00 0.00 177.10 170.38 1s62 n ASN 9 N 3.70 0.00 0.00 -4.21 2.85 -1.26 -4.82 115.26 111.52 1s62 n ASN 9 Ca -0.03 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.44 1s62 n ASN 9 Cb 0.51 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.53 1s62 n ASN 9 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1s62 n GLY 10 N 4.12 2.12 0.00 8.20 0.00 -1.26 -4.16 105.19 114.20 1s62 n GLY 10 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.01 1s62 n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s62 n ALA 11 N 0.00 0.00 0.08 4.61 0.00 -1.26 -4.99 120.51 118.95 1s62 n ALA 11 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.29 1s62 n ALA 11 Cb 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 19.45 19.31 1s62 n ALA 11 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 1s62 h SER 12 N 0.00 0.35 0.00 0.00 4.64 -1.97 -3.48 113.55 113.09 1s62 h SER 12 Ca 0.00 -0.41 0.00 0.00 -0.47 0.00 0.00 61.79 60.91 1s62 h SER 12 Cb 0.00 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 61.98 1s62 h SER 12 CO 0.00 1.33 0.00 0.61 -0.87 0.00 0.00 176.83 177.90 1s62 n GLY 13 N 1.55 1.56 0.29 -0.77 0.00 -1.26 -4.65 105.19 101.92 1s62 n GLY 13 Ca -0.10 -0.03 -0.07 0.00 0.00 0.00 0.00 46.02 45.82 1s62 n GLY 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s62 h ALA 14 N 0.00 -0.06 -0.75 4.61 0.00 -1.94 0.28 119.26 121.41 1s62 h ALA 14 Ca 0.00 0.11 0.05 0.00 0.00 0.00 0.00 54.91 55.08 1s62 h ALA 14 Cb 0.00 0.57 -0.05 0.00 0.00 0.00 0.00 17.79 18.31 1s62 h ALA 14 CO 0.00 -0.65 0.45 0.22 0.00 0.00 0.00 179.25 179.27 1s62 h ASP 15 N -0.20 0.70 -0.10 0.00 3.58 -1.99 0.10 116.42 118.51 1s62 h ASP 15 Ca 0.18 0.02 -0.19 0.00 0.42 0.00 0.00 57.03 57.46 1s62 h ASP 15 Cb 0.48 -0.13 0.01 0.00 1.72 0.00 0.00 39.33 41.42 1s62 h ASP 15 CO -0.49 0.46 -0.67 0.40 -2.88 0.00 0.00 179.24 176.06 1s62 h ILE 16 N 0.84 1.33 -0.53 2.25 2.04 -1.79 -2.08 117.51 119.56 1s62 h ILE 16 Ca 0.32 -1.95 -0.05 0.00 1.00 0.00 0.00 64.86 64.18 1s62 h ILE 16 Cb 0.14 2.20 -0.02 0.00 -0.74 0.00 0.00 36.82 38.39 1s62 h ILE 16 CO -0.16 0.60 0.12 0.78 0.00 0.00 0.00 178.15 179.49 1s62 h ASN 17 N 0.26 0.76 -0.20 1.72 4.21 -0.18 -0.66 115.58 121.49 1s62 h ASN 17 Ca -0.06 -0.14 -0.15 0.00 1.21 0.00 0.00 56.30 57.16 1s62 h ASN 17 Cb 1.32 -0.20 -0.01 0.00 -1.12 0.00 0.00 38.32 38.31 1s62 h ASN 17 CO 0.14 0.76 -0.42 -1.13 -1.29 0.00 0.00 177.43 175.48 1s62 h ASN 18 N 0.79 0.81 -0.67 5.81 -1.24 -0.82 -1.98 115.58 118.27 1s62 h ASN 18 Ca 0.17 -0.38 -0.01 0.00 0.71 0.00 0.00 56.30 56.79 1s62 h ASN 18 Cb 0.30 -0.23 -0.03 0.00 0.73 0.00 0.00 38.32 39.09 1s62 h ASN 18 CO -0.00 1.12 0.36 0.22 -1.29 0.00 0.00 177.43 177.84 1s62 h TYR 19 N 0.61 0.92 -0.38 0.67 5.03 -0.80 0.16 116.97 123.18 1s62 h TYR 19 Ca 0.04 -0.02 -0.09 0.00 2.58 0.00 0.00 58.73 61.24 1s62 h TYR 19 Cb 0.97 -0.29 -0.02 0.00 1.55 0.00 0.00 36.73 38.94 1s62 h TYR 19 CO 0.05 0.66 -0.15 0.00 -1.32 0.00 0.00 178.16 177.40 1s62 h ALA 20 N 1.18 1.03 -0.04 1.82 0.00 -0.99 -2.99 119.26 119.27 1s62 h ALA 20 Ca 0.24 -0.32 -0.18 0.00 0.00 0.00 0.00 54.91 54.64 1s62 h ALA 20 Cb 0.04 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.67 1s62 h ALA 20 CO -0.04 0.58 -0.77 0.78 0.00 0.00 0.00 179.25 179.80 1s62 h GLY 21 N 0.98 0.32 2.00 0.00 0.00 -0.95 -3.23 103.07 102.19 1s62 h GLY 21 Ca 0.10 -0.49 -0.03 0.00 0.00 0.00 0.00 47.33 46.91 1s62 h GLY 21 CO 0.04 0.44 -0.15 0.06 0.00 0.00 0.00 176.54 176.92 1s62 h GLN 22 N 0.19 0.00 -0.18 4.80 -0.00 -0.83 -1.85 115.11 117.25 1s62 h GLN 22 Ca -0.03 0.00 -0.15 0.00 -0.00 0.00 0.00 58.65 58.47 1s62 h GLN 22 Cb 1.36 0.00 -0.01 0.00 -0.00 0.00 0.00 27.48 28.83 1s62 h GLN 22 CO 0.12 0.15 -0.51 0.82 -0.00 0.00 0.00 178.83 179.42 1s62 h ILE 23 N 0.00 1.32 -0.25 1.86 2.04 -1.56 -0.99 117.51 119.93 1s62 h ILE 23 Ca -0.00 -1.75 0.00 0.00 1.00 0.00 0.00 64.86 64.11 1s62 h ILE 23 Cb 0.31 1.74 -0.01 0.00 -0.74 0.00 0.00 36.82 38.11 1s62 h ILE 23 CO 0.02 0.54 0.16 0.11 0.00 0.00 0.00 178.15 178.98 1s62 h LYS 24 N 0.39 0.31 -0.22 2.37 1.57 -1.43 -1.53 116.57 118.04 1s62 h LYS 24 Ca 0.01 -0.02 -0.13 0.00 -1.87 0.00 0.00 60.65 58.64 1s62 h LYS 24 Cb 1.03 -0.07 -0.01 0.00 0.08 0.00 0.00 32.23 33.26 1s62 h LYS 24 CO 0.09 0.21 -0.43 0.77 -0.57 0.00 0.00 179.45 179.53 1s62 h SER 25 N 0.32 0.56 -0.32 0.86 0.02 -1.46 -2.93 113.55 110.60 1s62 h SER 25 Ca 0.09 -0.26 0.03 0.00 -0.84 0.00 0.00 61.79 60.82 1s62 h SER 25 Cb -0.03 -0.16 -0.03 0.00 0.14 0.00 0.00 62.40 62.32 1s62 h SER 25 CO -0.03 0.92 0.13 0.00 -1.14 0.00 0.00 176.83 176.71 1s62 h ALA 26 N 1.11 0.38 -0.48 3.77 0.00 -0.72 -0.18 119.26 123.13 1s62 h ALA 26 Ca 0.03 0.03 -0.06 0.00 0.00 0.00 0.00 54.91 54.91 1s62 h ALA 26 Cb 0.92 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.69 1s62 h ALA 26 CO 0.08 -0.27 0.04 0.82 0.00 0.00 0.00 179.25 179.93 1s62 h ILE 27 N 0.28 1.23 -0.64 0.00 2.04 -1.27 -2.30 117.51 116.85 1s62 h ILE 27 Ca 0.14 -0.92 -0.06 0.00 1.00 0.00 0.00 64.86 65.02 1s62 h ILE 27 Cb 0.09 0.82 -0.03 0.00 -0.74 0.00 0.00 36.82 36.96 1s62 h ILE 27 CO -0.13 0.33 0.16 -0.08 0.00 0.00 0.00 178.15 178.42 1s62 h GLU 28 N 0.73 1.00 0.00 2.37 4.81 -1.23 -0.35 114.58 121.92 1s62 h GLU 28 Ca 0.15 -0.22 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 1s62 h GLU 28 Cb 0.39 -0.14 0.00 0.00 0.63 0.00 0.00 28.75 29.63 1s62 h GLU 28 CO 0.01 0.89 0.00 0.43 -0.73 0.00 0.00 179.01 179.61 1s62 n SER 29 N -4.25 0.06 -0.06 1.04 7.64 -0.13 -2.59 113.62 115.33 1s62 n SER 29 Ca 0.05 0.51 0.06 0.00 1.01 0.00 0.00 58.87 60.49 1s62 n SER 29 Cb 0.24 -0.53 -0.05 0.00 -1.01 0.00 0.00 64.21 62.87 1s62 n SER 29 CO 0.00 0.00 0.00 0.29 -3.01 0.00 0.00 175.04 172.32 1s62 n LYS 30 N -1.57 2.93 -2.04 1.43 4.01 -0.65 -4.97 118.16 117.30 1s62 n LYS 30 Ca 0.04 -0.15 -0.42 0.00 -0.51 0.00 0.00 58.31 57.27 1s62 n LYS 30 Cb 0.23 -1.06 -0.03 0.00 -0.51 0.00 0.00 35.03 33.66 1s62 n LYS 30 CO 0.00 0.00 0.00 -0.06 -1.11 0.00 0.00 177.40 176.23 1s62 s PHE 31 N -1.96 3.11 0.08 2.13 0.08 -0.23 -4.77 117.98 116.42 1s62 s PHE 31 Ca 0.06 0.90 -0.32 0.00 0.12 0.00 0.00 56.93 57.69 1s62 s PHE 31 Cb 0.09 -3.80 -0.16 0.00 -0.57 0.00 0.00 43.02 38.58 1s62 s PHE 31 CO 0.43 -2.76 1.61 1.88 -0.10 0.00 0.00 175.22 176.28 1s62 h TYR 32 N 6.01 -0.96 -3.37 0.36 0.05 -1.91 -3.39 116.97 113.76 1s62 h TYR 32 Ca -0.44 -0.00 -0.53 0.00 0.05 0.00 0.00 58.73 57.80 1s62 h TYR 32 Cb 1.21 0.35 -0.02 0.00 1.01 0.00 0.00 36.73 39.28 1s62 h TYR 32 CO 0.63 -0.53 -0.13 0.34 -1.05 0.00 0.00 178.16 177.42 1s62 s ASP 33 N -4.48 6.56 0.13 3.88 2.15 -1.26 -4.97 116.67 118.69 1s62 s ASP 33 Ca -0.17 0.85 -0.31 0.00 0.43 0.00 0.00 52.55 53.35 1s62 s ASP 33 Cb 0.05 -2.20 -0.08 0.00 -0.30 0.00 0.00 42.92 40.39 1s62 s ASP 33 CO 0.62 -0.11 1.56 0.00 -0.17 0.00 0.00 175.17 177.07 1s62 h ALA 34 N 2.29 -0.70 0.15 3.66 0.00 -1.89 -2.46 119.26 120.31 1s62 h ALA 34 Ca -0.47 -0.00 -0.33 0.00 0.00 0.00 0.00 54.91 54.11 1s62 h ALA 34 Cb 1.17 1.00 0.00 0.00 0.00 0.00 0.00 17.79 19.97 1s62 h ALA 34 CO 0.68 -1.00 -1.61 0.66 0.00 0.00 0.00 179.25 177.98 1s62 h SER 35 N -0.44 0.51 0.00 0.00 4.64 -1.91 -3.44 113.55 112.92 1s62 h SER 35 Ca 0.08 -0.71 0.00 0.00 -0.47 0.00 0.00 61.79 60.69 1s62 h SER 35 Cb 0.62 -0.16 0.00 0.00 -0.31 0.00 0.00 62.40 62.55 1s62 h SER 35 CO -0.53 1.59 0.00 -1.20 -0.87 0.00 0.00 176.83 175.82 1s62 n SER 36 N -3.52 0.00 -0.58 4.97 7.64 -0.93 -4.31 113.62 116.90 1s62 n SER 36 Ca -0.20 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.68 1s62 n SER 36 Cb 1.06 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 64.26 1s62 n SER 36 CO 0.00 0.00 0.00 -1.22 -3.01 0.00 0.00 175.04 170.81 1s62 n TYR 37 N 0.00 0.00 -3.65 1.43 4.01 -1.26 -4.92 117.16 112.77 1s62 n TYR 37 Ca 0.00 0.00 -0.00 0.00 -0.16 0.00 0.00 57.90 57.74 1s62 n TYR 37 Cb 0.00 0.00 -0.01 0.00 -0.31 0.00 0.00 39.34 39.02 1s62 n TYR 37 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1s62 s ALA 38 N -2.00 -2.07 -1.31 -0.72 0.00 -1.26 -4.73 121.76 109.66 1s62 s ALA 38 Ca 0.00 0.60 -0.05 0.00 0.00 0.00 0.00 51.96 52.51 1s62 s ALA 38 Cb 0.00 0.41 0.01 0.00 0.00 0.00 0.00 23.12 23.53 1s62 s ALA 38 CO 0.00 -1.02 0.64 0.41 0.00 0.00 0.00 175.76 175.79 1s62 n GLY 39 N -0.46 -0.36 3.11 0.00 0.00 -1.26 -5.00 105.19 101.22 1s62 n GLY 39 Ca -0.07 0.04 -0.11 0.00 0.00 0.00 0.00 46.02 45.87 1s62 n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1s62 s LYS 40 N -5.68 0.51 -0.08 1.61 -0.14 -1.26 -5.13 119.74 109.57 1s62 s LYS 40 Ca 0.32 -0.48 0.02 0.00 -1.36 0.00 0.00 55.97 54.47 1s62 s LYS 40 Cb -0.14 0.21 0.01 0.00 -1.68 0.00 0.00 37.83 36.23 1s62 s LYS 40 CO 0.39 -0.12 -0.14 0.99 -0.76 0.00 0.00 175.35 175.72 1s62 s THR 41 N -1.66 1.28 -0.24 2.17 2.01 -1.26 -4.20 115.64 113.74 1s62 s THR 41 Ca -0.13 -0.55 -0.03 0.00 0.31 0.00 0.00 61.69 61.30 1s62 s THR 41 Cb -0.06 -1.17 0.08 0.00 0.01 0.00 0.00 72.50 71.35 1s62 s THR 41 CO 0.00 0.39 0.07 0.00 -0.69 0.00 0.00 174.62 174.40 1s62 s THR 43 N 1.85 4.92 -0.17 0.00 2.01 0.70 -0.56 115.64 124.39 1s62 s THR 43 Ca 0.04 1.02 -0.04 0.00 0.31 0.00 0.00 61.69 63.03 1s62 s THR 43 Cb -0.17 -4.01 -0.02 0.00 0.01 0.00 0.00 72.50 68.31 1s62 s THR 43 CO -0.18 -0.11 -0.03 -0.76 -0.69 0.00 0.00 174.62 172.85 1s62 s LEU 44 N 2.65 3.17 -0.43 4.42 1.43 0.54 -0.13 118.68 130.33 1s62 s LEU 44 Ca 0.27 -0.19 -0.29 0.00 -1.03 0.00 0.00 54.13 52.89 1s62 s LEU 44 Cb -0.15 -1.78 0.03 0.00 0.03 0.00 0.00 46.19 44.32 1s62 s LEU 44 CO 0.11 0.12 1.12 -0.60 0.23 0.00 0.00 176.35 177.32 1s62 s ARG 45 N 0.66 3.82 -0.04 1.70 6.06 0.11 -1.24 118.95 130.02 1s62 s ARG 45 Ca -0.02 0.70 0.07 0.00 -2.50 0.00 0.00 55.73 53.98 1s62 s ARG 45 Cb -0.14 -3.86 -0.01 0.00 0.06 0.00 0.00 34.95 30.99 1s62 s ARG 45 CO 0.02 -1.24 -0.24 0.96 -2.50 0.00 0.00 175.30 172.30 1s62 s ILE 46 N 4.22 1.95 -0.24 4.11 -4.36 -1.26 -1.78 121.20 123.84 1s62 s ILE 46 Ca 0.47 -1.03 0.02 0.00 -0.26 0.00 0.00 60.65 59.84 1s62 s ILE 46 Cb -0.09 -1.64 0.06 0.00 1.25 0.00 0.00 42.46 42.04 1s62 s ILE 46 CO 0.27 0.55 -0.09 -0.75 0.24 0.00 0.00 174.94 175.16 1s62 s LYS 47 N -0.35 1.99 0.04 0.37 2.20 0.12 -3.46 119.74 120.64 1s62 s LYS 47 Ca 0.03 -1.11 -0.10 0.00 -0.36 0.00 0.00 55.97 54.43 1s62 s LYS 47 Cb -0.12 -2.68 -0.05 0.00 -1.51 0.00 0.00 37.83 33.47 1s62 s LYS 47 CO 0.01 -0.55 0.36 -1.17 -0.36 0.00 0.00 175.35 173.65 1s62 s LEU 48 N 1.27 4.38 0.36 5.43 2.96 -0.66 -0.93 118.68 131.49 1s62 s LEU 48 Ca -0.06 0.76 0.07 0.00 -0.22 0.00 0.00 54.13 54.69 1s62 s LEU 48 Cb -0.19 -2.79 -0.01 0.00 0.50 0.00 0.00 46.19 43.70 1s62 s LEU 48 CO -0.06 0.23 0.41 0.00 -1.32 0.00 0.00 176.35 175.61 1s62 s ALA 49 N -1.29 4.11 -0.78 5.97 0.00 -0.60 -4.42 121.76 124.74 1s62 s ALA 49 Ca 0.29 -1.63 0.11 0.00 0.00 0.00 0.00 51.96 50.73 1s62 s ALA 49 Cb -0.14 -1.38 0.52 0.00 0.00 0.00 0.00 23.12 22.12 1s62 s ALA 49 CO 0.16 -0.09 1.35 -0.35 0.00 0.00 0.00 175.76 176.83 1s62 n PRO 50 N -1.56 0.05 0.05 0.00 -0.04 -1.26 -0.07 135.00 132.17 1s62 n PRO 50 Ca 0.01 0.44 0.13 0.00 -0.04 0.00 0.00 63.50 64.04 1s62 n PRO 50 Cb 0.59 -1.63 0.30 0.00 -0.04 0.00 0.00 33.50 32.72 1s62 n PRO 50 CO 0.00 0.00 0.00 -3.47 -0.04 0.00 0.00 175.50 171.99 1s62 n ASP 51 N -1.74 0.60 0.00 3.54 2.03 -1.26 -3.85 116.55 115.87 1s62 n ASP 51 Ca 0.01 0.22 0.00 0.00 0.52 0.00 0.00 54.79 55.54 1s62 n ASP 51 Cb 0.09 -0.14 0.00 0.00 -0.72 0.00 0.00 41.12 40.34 1s62 n ASP 51 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1s62 n GLY 52 N 1.38 2.16 3.80 0.27 0.00 0.90 -4.51 105.19 109.19 1s62 n GLY 52 Ca 0.05 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 1s62 n GLY 52 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 1s62 s MET 53 N -0.75 4.00 -0.54 1.61 0.23 -1.26 -4.68 119.30 117.91 1s62 s MET 53 Ca 0.00 1.32 -0.22 0.00 -1.03 0.00 0.00 55.69 55.76 1s62 s MET 53 Cb 0.00 -2.21 0.05 0.00 -1.53 0.00 0.00 34.83 31.13 1s62 s MET 53 CO 0.00 -0.25 0.83 -0.51 -2.03 0.00 0.00 175.02 173.05 1s62 s LEU 54 N -3.22 4.43 0.34 0.18 1.02 -1.26 -1.56 118.68 118.61 1s62 s LEU 54 Ca 0.64 -0.57 0.11 0.00 0.02 0.00 0.00 54.13 54.33 1s62 s LEU 54 Cb -0.15 -2.68 0.62 0.00 0.02 0.00 0.00 46.19 43.99 1s62 s LEU 54 CO 0.19 -1.11 1.78 -0.07 0.02 0.00 0.00 176.35 177.16 1s62 h LEU 55 N 10.51 0.07 -7.75 1.79 3.38 -1.39 -3.42 115.31 118.51 1s62 h LEU 55 Ca -0.27 -0.03 -0.38 0.00 0.09 0.00 0.00 57.88 57.29 1s62 h LEU 55 Cb 1.08 -0.02 -0.33 0.00 0.09 0.00 0.00 40.66 41.48 1s62 h LEU 55 CO 1.04 0.46 -0.76 -0.62 0.09 0.00 0.00 178.44 178.65 1s62 s ASP 56 N -6.91 0.78 -0.28 -0.43 2.15 -1.22 -4.99 116.67 105.78 1s62 s ASP 56 Ca -0.03 -0.10 0.01 0.00 0.43 0.00 0.00 52.55 52.85 1s62 s ASP 56 Cb 0.14 -0.34 0.17 0.00 -0.30 0.00 0.00 42.92 42.59 1s62 s ASP 56 CO 0.74 -0.04 0.51 -0.51 -0.17 0.00 0.00 175.17 175.70 1s62 s ILE 57 N 0.75 -0.84 -0.06 4.11 2.07 -1.23 0.11 121.20 126.11 1s62 s ILE 57 Ca -0.09 -0.07 -0.22 0.00 -1.41 0.00 0.00 60.65 58.85 1s62 s ILE 57 Cb -0.12 -0.95 0.05 0.00 0.13 0.00 0.00 42.46 41.56 1s62 s ILE 57 CO -0.00 -0.08 0.50 -1.59 -1.91 0.00 0.00 174.94 171.86 1s62 s LYS 58 N 2.72 0.82 0.07 3.50 -2.85 -0.74 -4.98 119.74 118.28 1s62 s LYS 58 Ca 0.14 0.16 -0.31 0.00 -1.00 0.00 0.00 55.97 54.97 1s62 s LYS 58 Cb -0.13 0.38 -0.06 0.00 -2.06 0.00 0.00 37.83 35.96 1s62 s LYS 58 CO -0.23 -0.22 1.25 -2.14 0.10 0.00 0.00 175.35 174.11 1s62 s PRO 59 N -0.98 4.40 0.00 1.78 0.02 -1.26 0.08 135.00 139.04 1s62 s PRO 59 Ca -0.10 1.84 0.00 0.00 0.02 0.00 0.00 61.00 62.76 1s62 s PRO 59 Cb -0.03 -3.34 0.00 0.00 0.02 0.00 0.00 34.50 31.15 1s62 s PRO 59 CO 0.06 -0.32 0.00 -1.91 -0.33 0.00 0.00 177.00 174.50 1s62 n GLU 60 N 4.04 0.00 -4.87 5.54 2.13 0.82 -4.88 120.64 123.42 1s62 n GLU 60 Ca 0.10 0.04 -0.32 0.00 0.66 0.00 0.00 57.16 57.64 1s62 n GLU 60 Cb 0.45 -0.51 -0.17 0.00 0.27 0.00 0.00 31.44 31.48 1s62 n GLU 60 CO 0.00 0.00 0.00 0.20 -0.41 0.00 0.00 177.13 176.92 1s62 s GLY 61 N -2.81 1.29 0.00 8.31 0.00 -1.20 -5.00 107.32 107.90 1s62 s GLY 61 Ca 0.00 -0.98 0.00 0.00 0.00 0.00 0.00 44.72 43.74 1s62 s GLY 61 CO 0.00 -0.12 0.00 0.61 0.00 0.00 0.00 173.10 173.59 1s62 n GLY 62 N 3.84 -0.61 3.16 0.20 0.00 -1.26 -0.21 105.19 110.30 1s62 n GLY 62 Ca -0.20 -0.28 -0.30 0.00 0.00 0.00 0.00 46.02 45.25 1s62 n GLY 62 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1s62 s ASP 63 N -4.00 2.67 0.42 1.61 -1.08 -1.25 -4.99 116.67 110.05 1s62 s ASP 63 Ca 0.00 -0.48 0.13 0.00 -0.52 0.00 0.00 52.55 51.68 1s62 s ASP 63 Cb 0.00 -1.22 0.98 0.00 -1.46 0.00 0.00 42.92 41.22 1s62 s ASP 63 CO 0.00 0.12 1.95 -0.65 0.52 0.00 0.00 175.17 177.11 1s62 h PRO 64 N 6.80 0.46 0.16 4.34 0.11 -1.98 0.12 132.00 142.00 1s62 h PRO 64 Ca -0.23 -0.03 -0.24 0.00 0.11 0.00 0.00 66.00 65.61 1s62 h PRO 64 Cb 1.22 -0.10 0.02 0.00 0.11 0.00 0.00 31.00 32.25 1s62 h PRO 64 CO 0.47 0.31 -1.13 0.00 -0.21 0.00 0.00 178.00 177.43 1s62 h ALA 65 N 1.66 -0.03 0.16 -0.75 0.00 -1.99 -2.80 119.26 115.52 1s62 h ALA 65 Ca 0.32 -0.85 -0.00 0.00 0.00 0.00 0.00 54.91 54.38 1s62 h ALA 65 Cb 0.61 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.62 1s62 h ALA 65 CO -0.10 0.58 -0.12 1.25 0.00 0.00 0.00 179.25 180.85 1s62 h LEU 66 N -0.24 -0.32 -1.10 0.00 7.12 -1.89 -1.01 115.31 117.87 1s62 h LEU 66 Ca -0.21 0.03 -0.04 0.00 0.13 0.00 0.00 57.88 57.78 1s62 h LEU 66 Cb 1.79 0.10 -0.03 0.00 -0.53 0.00 0.00 40.66 42.00 1s62 h LEU 66 CO 0.15 -0.19 0.18 0.00 -0.13 0.00 0.00 178.44 178.45 1s62 h GLN 68 N 0.80 0.81 -0.72 0.00 5.75 -1.20 0.34 115.11 120.88 1s62 h GLN 68 Ca 0.18 -0.16 -0.04 0.00 -0.15 0.00 0.00 58.65 58.49 1s62 h GLN 68 Cb 0.22 -0.13 -0.03 0.00 1.07 0.00 0.00 27.48 28.61 1s62 h GLN 68 CO -0.01 0.72 0.29 0.00 -2.65 0.00 0.00 178.83 177.18 1s62 h ALA 69 N 1.05 0.93 -0.78 3.38 0.00 -0.71 -2.12 119.26 121.00 1s62 h ALA 69 Ca 0.18 -0.18 -0.05 0.00 0.00 0.00 0.00 54.91 54.85 1s62 h ALA 69 Cb 0.23 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.70 1s62 h ALA 69 CO -0.01 0.55 0.30 0.00 0.00 0.00 0.00 179.25 180.09 1s62 h ALA 70 N 1.14 1.04 -0.16 0.00 0.00 -0.54 -2.45 119.26 118.29 1s62 h ALA 70 Ca 0.24 -0.20 0.03 0.00 0.00 0.00 0.00 54.91 54.97 1s62 h ALA 70 Cb 0.20 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.66 1s62 h ALA 70 CO -0.02 0.67 0.00 -0.07 0.00 0.00 0.00 179.25 179.83 1s62 h LEU 71 N 1.15 -0.06 -0.82 0.00 3.38 0.23 0.36 115.31 119.55 1s62 h LEU 71 Ca 0.26 0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.27 1s62 h LEU 71 Cb 0.24 0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.01 1s62 h LEU 71 CO -0.02 -0.01 0.52 0.00 0.09 0.00 0.00 178.44 179.03 1s62 h ALA 72 N 1.14 1.05 -0.25 1.53 0.00 -1.25 -0.98 119.26 120.50 1s62 h ALA 72 Ca 0.08 -0.08 -0.18 0.00 0.00 0.00 0.00 54.91 54.73 1s62 h ALA 72 Cb 0.09 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.55 1s62 h ALA 72 CO -0.13 0.48 -0.55 0.00 0.00 0.00 0.00 179.25 179.05 1s62 h ALA 73 N 1.28 0.41 -0.21 0.00 0.00 -1.04 -3.12 119.26 116.58 1s62 h ALA 73 Ca 0.30 -0.51 -0.06 0.00 0.00 0.00 0.00 54.91 54.63 1s62 h ALA 73 Cb -0.09 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 1s62 h ALA 73 CO -0.06 0.63 -0.14 0.00 0.00 0.00 0.00 179.25 179.68 1s62 h ALA 74 N 0.64 1.38 0.00 0.00 0.00 -0.01 -0.57 119.26 120.70 1s62 h ALA 74 Ca 0.00 -0.24 -0.03 0.00 0.00 0.00 0.00 54.91 54.64 1s62 h ALA 74 Cb 1.16 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.84 1s62 h ALA 74 CO 0.12 0.43 -0.16 0.87 0.00 0.00 0.00 179.25 180.51 1s62 h LYS 75 N 0.32 0.00 -0.22 0.00 1.57 -1.15 -2.02 116.57 115.06 1s62 h LYS 75 Ca 0.06 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.84 1s62 h LYS 75 Cb 0.44 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.75 1s62 h LYS 75 CO 0.03 0.16 0.00 -0.11 -0.57 0.00 0.00 179.45 178.95 1s62 n LEU 76 N -3.46 2.98 -4.78 2.94 0.00 -0.69 -4.99 117.00 109.00 1s62 n LEU 76 Ca -0.01 -1.33 -0.37 0.00 0.00 0.00 0.00 56.01 54.30 1s62 n LEU 76 Cb 0.33 -0.14 -0.03 0.00 0.00 0.00 0.00 43.42 43.58 1s62 n LEU 76 CO 0.31 0.61 0.76 0.00 0.00 0.00 0.00 177.39 179.07 1s62 s ALA 77 N -1.43 3.04 -1.09 1.96 0.00 -0.31 -4.95 121.76 118.98 1s62 s ALA 77 Ca 0.29 0.77 -0.19 0.00 0.00 0.00 0.00 51.96 52.83 1s62 s ALA 77 Cb 0.18 -3.31 0.09 0.00 0.00 0.00 0.00 23.12 20.09 1s62 s ALA 77 CO 0.26 -0.36 1.43 -1.59 0.00 0.00 0.00 175.76 175.50 1s62 s LYS 78 N -2.59 3.76 -0.38 0.00 -2.85 -1.26 -4.95 119.74 111.46 1s62 s LYS 78 Ca 0.60 -1.70 -0.10 0.00 -1.00 0.00 0.00 55.97 53.77 1s62 s LYS 78 Cb -0.24 -5.25 0.04 0.00 -2.06 0.00 0.00 37.83 30.32 1s62 s LYS 78 CO 0.30 -2.05 0.21 0.42 0.10 0.00 0.00 175.35 174.33 1s62 s ILE 79 N 3.73 4.44 0.74 3.79 1.01 -1.26 -4.91 121.20 128.74 1s62 s ILE 79 Ca 0.44 -1.00 -0.11 0.00 0.00 0.00 0.00 60.65 59.98 1s62 s ILE 79 Cb -0.01 -3.53 0.03 0.00 0.01 0.00 0.00 42.46 38.96 1s62 s ILE 79 CO -0.04 -0.29 1.08 -2.84 0.00 0.00 0.00 174.94 172.84 1s62 s PRO 80 N 1.52 2.57 -0.15 2.79 0.02 -1.26 -4.91 135.00 135.57 1s62 s PRO 80 Ca 0.02 1.08 -0.29 0.00 0.02 0.00 0.00 61.00 61.82 1s62 s PRO 80 Cb -0.20 -1.94 -0.03 0.00 0.02 0.00 0.00 34.50 32.35 1s62 s PRO 80 CO 0.05 -1.39 1.57 0.21 -0.33 0.00 0.00 177.00 177.11 1s62 s LYS 81 N -4.95 4.00 -0.30 5.54 2.20 -1.26 -4.65 119.74 120.33 1s62 s LYS 81 Ca 0.60 1.84 -0.28 0.00 -0.36 0.00 0.00 55.97 57.77 1s62 s LYS 81 Cb -0.16 -3.97 -0.03 0.00 -1.51 0.00 0.00 37.83 32.16 1s62 s LYS 81 CO 0.55 -1.04 1.94 -2.14 -0.36 0.00 0.00 175.35 174.30 1s62 s PRO 82 N 4.25 3.26 -0.02 4.03 0.02 -1.25 -4.87 135.00 140.42 1s62 s PRO 82 Ca 0.69 1.61 -0.14 0.00 0.02 0.00 0.00 61.00 63.18 1s62 s PRO 82 Cb -0.27 -4.26 -0.33 0.00 0.02 0.00 0.00 34.50 29.66 1s62 s PRO 82 CO 0.27 -1.95 0.82 -1.00 -0.33 0.00 0.00 177.00 174.81 1s62 h PRO 83 N 13.63 0.45 -6.16 5.54 0.13 -1.91 -3.45 132.00 140.24 1s62 h PRO 83 Ca -0.36 -0.78 -0.57 0.00 -0.87 0.00 0.00 66.00 63.43 1s62 h PRO 83 Cb 1.19 0.29 -0.04 0.00 0.13 0.00 0.00 31.00 32.57 1s62 h PRO 83 CO 1.01 1.37 0.89 -1.12 -0.23 0.00 0.00 178.00 179.92 1s62 s SER 84 N -7.41 6.95 0.37 1.44 0.01 -1.26 -4.91 113.70 108.90 1s62 s SER 84 Ca -0.13 1.70 0.09 0.00 1.31 0.00 0.00 55.95 58.92 1s62 s SER 84 Cb 0.04 -2.54 0.74 0.00 0.21 0.00 0.00 66.02 64.48 1s62 s SER 84 CO 0.89 -0.75 1.88 1.56 0.41 0.00 0.00 173.24 177.24 1s62 h GLN 85 N 8.15 0.21 -0.60 12.44 1.08 -1.99 -1.73 115.11 132.66 1s62 h GLN 85 Ca -0.27 -0.06 -0.01 0.00 -1.45 0.00 0.00 58.65 56.86 1s62 h GLN 85 Cb 1.11 -0.03 -0.03 0.00 -0.05 0.00 0.00 27.48 28.48 1s62 h GLN 85 CO 0.96 0.40 0.33 0.00 -0.95 0.00 0.00 178.83 179.57 1s62 h ALA 86 N 1.61 1.45 -0.05 3.87 0.00 -1.99 0.97 119.26 125.13 1s62 h ALA 86 Ca 0.04 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1s62 h ALA 86 Cb 0.45 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 18.00 1s62 h ALA 86 CO 0.03 0.46 -0.02 0.28 0.00 0.00 0.00 179.25 179.99 1s62 h VAL 87 N 0.83 1.33 -0.72 0.00 2.07 -1.74 -2.30 116.25 115.73 1s62 h VAL 87 Ca 0.21 -1.04 -0.01 0.00 0.82 0.00 0.00 66.70 66.69 1s62 h VAL 87 Cb 0.02 1.93 -0.03 0.00 -1.52 0.00 0.00 31.29 31.69 1s62 h VAL 87 CO -0.04 0.28 0.41 0.22 0.02 0.00 0.00 177.57 178.47 1s62 h TYR 88 N -0.29 0.96 -0.08 1.57 3.20 -0.97 -0.63 116.97 120.72 1s62 h TYR 88 Ca 0.01 -0.01 -0.14 0.00 3.14 0.00 0.00 58.73 61.73 1s62 h TYR 88 Cb 0.47 -0.31 -0.01 0.00 1.54 0.00 0.00 36.73 38.41 1s62 h TYR 88 CO 0.07 0.66 -0.59 0.93 -1.64 0.00 0.00 178.16 177.59 1s62 h GLU 89 N 1.00 0.27 -0.03 1.82 4.39 -0.79 -2.86 114.58 118.37 1s62 h GLU 89 Ca 0.26 -0.18 -0.24 0.00 0.34 0.00 0.00 59.36 59.54 1s62 h GLU 89 Cb -0.00 0.02 0.01 0.00 -0.10 0.00 0.00 28.75 28.68 1s62 h GLU 89 CO -0.04 0.78 -0.93 0.28 -1.16 0.00 0.00 179.01 177.93 1s62 h VAL 90 N 0.20 1.33 0.00 3.13 2.07 -1.00 -3.02 116.25 118.96 1s62 h VAL 90 Ca -0.00 -2.26 0.00 0.00 0.82 0.00 0.00 66.70 65.26 1s62 h VAL 90 Cb 1.09 2.30 0.00 0.00 -1.52 0.00 0.00 31.29 33.15 1s62 h VAL 90 CO 0.09 0.69 0.00 0.49 0.02 0.00 0.00 177.57 178.86 1s62 n PHE 91 N -3.83 0.00 0.24 1.57 3.72 -0.28 -3.27 117.46 115.62 1s62 n PHE 91 Ca -0.08 0.00 0.12 0.00 -0.05 0.00 0.00 57.45 57.44 1s62 n PHE 91 Cb 0.83 -0.04 0.55 0.00 -0.94 0.00 0.00 39.48 39.88 1s62 n PHE 91 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 176.76 176.49 1s62 h LYS 92 N 0.01 0.00 -0.72 -1.08 1.63 -1.37 -1.77 116.57 113.27 1s62 h LYS 92 Ca 0.00 0.00 -0.15 0.00 -0.85 0.00 0.00 60.65 59.65 1s62 h LYS 92 Cb 0.18 0.00 -0.15 0.00 -0.60 0.00 0.00 32.23 31.66 1s62 h LYS 92 CO 0.00 0.15 -0.45 -1.71 -3.45 0.00 0.00 179.45 173.99 1s62 n ASN 93 N -3.33 -3.16 -3.65 4.20 5.15 -1.20 -4.53 115.26 108.73 1s62 n ASN 93 Ca 0.00 -2.82 -0.28 0.00 -0.60 0.00 0.00 54.58 50.88 1s62 n ASN 93 Cb 0.37 1.68 -0.11 0.00 -0.53 0.00 0.00 39.78 41.19 1s62 n ASN 93 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1s62 s ALA 94 N 0.83 2.59 0.31 5.20 0.00 -1.22 -5.08 121.76 124.40 1s62 s ALA 94 Ca 0.30 -3.12 -0.28 0.00 0.00 0.00 0.00 51.96 48.86 1s62 s ALA 94 Cb 0.06 -1.88 -0.09 0.00 0.00 0.00 0.00 23.12 21.20 1s62 s ALA 94 CO -0.09 -2.04 1.12 -2.14 0.00 0.00 0.00 175.76 172.61 1s62 s PRO 95 N -0.63 4.48 -0.18 0.00 0.02 -1.26 -4.53 135.00 132.89 1s62 s PRO 95 Ca 0.28 1.82 -0.12 0.00 0.02 0.00 0.00 61.00 63.00 1s62 s PRO 95 Cb -0.02 -3.03 -0.05 0.00 0.02 0.00 0.00 34.50 31.42 1s62 s PRO 95 CO -0.17 0.06 0.22 -0.51 -0.33 0.00 0.00 177.00 176.27 1s62 s LEU 96 N -1.76 4.22 -0.70 -5.54 1.43 -0.38 -4.92 118.68 111.03 1s62 s LEU 96 Ca 0.48 0.36 -0.16 0.00 -1.03 0.00 0.00 54.13 53.78 1s62 s LEU 96 Cb -0.31 -2.24 0.16 0.00 0.03 0.00 0.00 46.19 43.82 1s62 s LEU 96 CO 0.40 0.12 0.71 -0.62 0.23 0.00 0.00 176.35 177.19 1s62 s ASP 97 N 0.50 6.45 -0.10 2.29 2.15 -1.26 -0.34 116.67 126.36 1s62 s ASP 97 Ca 0.12 -2.09 -0.04 0.00 0.43 0.00 0.00 52.55 50.98 1s62 s ASP 97 Cb -0.12 -2.25 -0.04 0.00 -0.30 0.00 0.00 42.92 40.21 1s62 s ASP 97 CO 0.02 -0.82 0.05 0.12 -0.17 0.00 0.00 175.17 174.37 1s62 s PHE 98 N 1.39 3.32 0.13 -5.34 5.36 0.27 -4.88 117.98 118.23 1s62 s PHE 98 Ca 0.13 0.31 0.11 0.00 -0.96 0.00 0.00 56.93 56.52 1s62 s PHE 98 Cb -0.19 -1.86 -0.04 0.00 -0.34 0.00 0.00 43.02 40.60 1s62 s PHE 98 CO -0.02 0.55 -0.25 -1.59 -1.46 0.00 0.00 175.22 172.44 1s62 s LYS 99 N -0.87 1.47 -0.42 10.12 -2.85 -1.26 -0.36 119.74 125.57 1s62 s LYS 99 Ca 0.13 -1.33 -0.28 0.00 -1.00 0.00 0.00 55.97 53.50 1s62 s LYS 99 Cb -0.12 -1.93 -0.08 0.00 -2.06 0.00 0.00 37.83 33.64 1s62 s LYS 99 CO 0.03 0.45 2.35 -0.35 0.10 0.00 0.00 175.35 177.93 1s62 n PRO 100 N 0.87 1.29 -1.52 1.78 -0.04 -1.26 -4.75 135.00 131.38 1s62 n PRO 100 Ca -0.17 0.20 -0.49 0.00 -0.04 0.00 0.00 63.50 62.99 1s62 n PRO 100 Cb 0.53 -3.18 -0.06 0.00 -0.04 0.00 0.00 33.50 30.75 1s62 n PRO 100 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18 1s62 n HIS 101 N 13.69 1.79 -0.36 0.54 8.25 -1.26 -4.75 115.22 133.12 1s62 n HIS 101 Ca 0.37 0.16 0.00 0.00 -0.26 0.00 0.00 57.72 57.99 1s62 n HIS 101 Cb 0.46 -2.59 0.00 0.00 1.12 0.00 0.00 29.99 28.98 1s62 n HIS 101 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56