#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2bu4 h ASP 3 N 4.64 0.25 -3.47 0.00 3.32 -1.34 -3.44 116.42 116.39 2bu4 h ASP 3 Ca -0.49 -0.26 -0.35 0.00 0.02 0.00 0.00 57.03 55.95 2bu4 h ASP 3 Cb 1.21 -0.08 -0.35 0.00 0.22 0.00 0.00 39.33 40.33 2bu4 h ASP 3 CO 0.64 1.18 -0.75 -0.31 -1.72 0.00 0.00 179.24 178.29 2bu4 s TYR 4 N -2.75 0.31 -0.27 4.55 2.02 -0.69 -4.94 117.35 115.58 2bu4 s TYR 4 Ca -0.02 0.01 0.01 0.00 -0.37 0.00 0.00 57.07 56.70 2bu4 s TYR 4 Cb 0.08 -0.44 0.05 0.00 -0.40 0.00 0.00 41.96 41.26 2bu4 s TYR 4 CO 0.85 -0.15 -0.08 0.99 -1.57 0.00 0.00 175.55 175.60 2bu4 s THR 5 N 1.17 2.51 -0.66 -0.71 2.01 0.19 -1.27 115.64 118.89 2bu4 s THR 5 Ca -0.08 -1.43 -0.08 0.00 0.31 0.00 0.00 61.69 60.42 2bu4 s THR 5 Cb -0.13 -2.41 0.17 0.00 0.01 0.00 0.00 72.50 70.14 2bu4 s THR 5 CO -0.02 0.02 0.53 0.00 -0.69 0.00 0.00 174.62 174.45 2bu4 n GLY 7 N 3.91 2.06 0.67 0.00 0.00 -1.26 -1.60 105.19 108.97 2bu4 n GLY 7 Ca 0.07 -0.01 0.08 0.00 0.00 0.00 0.00 46.02 46.16 2bu4 n GLY 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2bu4 n SER 8 N 10.37 2.41 -4.74 1.61 3.41 -1.26 -4.96 113.62 120.46 2bu4 n SER 8 Ca 0.00 -1.70 -0.40 0.00 -0.26 0.00 0.00 58.87 56.52 2bu4 n SER 8 Cb 0.00 -0.01 -0.05 0.00 -0.26 0.00 0.00 64.21 63.89 2bu4 n SER 8 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 2bu4 s ASN 9 N -1.35 7.10 -0.20 4.04 0.01 -0.63 -5.06 114.94 118.85 2bu4 s ASN 9 Ca 0.20 1.32 -0.04 0.00 -0.71 0.00 0.00 52.86 53.62 2bu4 s ASN 9 Cb 0.14 -2.43 -0.02 0.00 0.41 0.00 0.00 41.25 39.35 2bu4 s ASN 9 CO 0.21 0.01 -0.03 0.00 -1.51 0.00 0.00 177.10 175.77 2bu4 s TYR 11 N 1.06 1.58 0.45 0.00 2.02 -0.39 -5.02 117.35 117.04 2bu4 s TYR 11 Ca 0.01 -0.35 0.08 0.00 -0.37 0.00 0.00 57.07 56.44 2bu4 s TYR 11 Cb -0.15 -0.95 0.01 0.00 -0.40 0.00 0.00 41.96 40.47 2bu4 s TYR 11 CO 0.01 0.06 0.52 -1.54 -1.57 0.00 0.00 175.55 173.02 2bu4 s SER 12 N -1.06 5.30 0.30 2.29 1.04 -1.26 -0.86 113.70 119.45 2bu4 s SER 12 Ca 0.05 -0.65 -0.01 0.00 0.48 0.00 0.00 55.95 55.82 2bu4 s SER 12 Cb -0.08 -0.44 0.47 0.00 0.10 0.00 0.00 66.02 66.08 2bu4 s SER 12 CO 0.01 -0.82 1.97 0.28 0.98 0.00 0.00 173.24 175.66 2bu4 h SER 13 N 0.73 0.92 -0.28 7.02 0.02 -1.98 -2.12 113.55 117.87 2bu4 h SER 13 Ca -0.39 -0.02 -0.06 0.00 -0.84 0.00 0.00 61.79 60.48 2bu4 h SER 13 Cb 1.28 -0.23 -0.02 0.00 0.14 0.00 0.00 62.40 63.57 2bu4 h SER 13 CO 0.50 0.66 0.00 0.77 -1.14 0.00 0.00 176.83 177.62 2bu4 h SER 14 N 1.08 0.56 -0.47 3.07 4.64 -1.99 -0.32 113.55 120.12 2bu4 h SER 14 Ca 0.31 -0.11 -0.04 0.00 -0.47 0.00 0.00 61.79 61.47 2bu4 h SER 14 Cb -0.08 -0.15 -0.02 0.00 -0.31 0.00 0.00 62.40 61.84 2bu4 h SER 14 CO -0.07 0.63 0.13 0.44 -0.87 0.00 0.00 176.83 177.09 2bu4 h ASP 15 N 0.57 0.70 -0.14 4.97 3.32 -1.78 -1.94 116.42 122.13 2bu4 h ASP 15 Ca 0.12 -0.22 -0.03 0.00 0.02 0.00 0.00 57.03 56.92 2bu4 h ASP 15 Cb 0.36 -0.18 -0.00 0.00 0.22 0.00 0.00 39.33 39.72 2bu4 h ASP 15 CO 0.01 0.74 -0.03 0.58 -1.72 0.00 0.00 179.24 178.82 2bu4 h VAL 16 N 0.63 1.28 -0.10 -1.35 2.07 -1.12 -2.07 116.25 115.59 2bu4 h VAL 16 Ca 0.15 -0.96 -0.07 0.00 0.82 0.00 0.00 66.70 66.65 2bu4 h VAL 16 Cb 0.30 1.63 -0.01 0.00 -1.52 0.00 0.00 31.29 31.69 2bu4 h VAL 16 CO -0.00 0.28 -0.24 0.77 0.02 0.00 0.00 177.57 178.39 2bu4 h SER 17 N -0.03 0.17 -0.24 0.57 4.64 -1.08 0.69 113.55 118.27 2bu4 h SER 17 Ca 0.04 -0.05 -0.07 0.00 -0.47 0.00 0.00 61.79 61.24 2bu4 h SER 17 Cb 0.44 -0.05 -0.01 0.00 -0.31 0.00 0.00 62.40 62.48 2bu4 h SER 17 CO 0.01 0.43 -0.11 0.74 -0.87 0.00 0.00 176.83 177.03 2bu4 h THR 18 N 0.16 1.30 -0.38 2.95 2.02 -1.31 -0.80 112.91 116.85 2bu4 h THR 18 Ca 0.03 -1.18 -0.08 0.00 0.77 0.00 0.00 66.41 65.95 2bu4 h THR 18 Cb 0.53 1.57 -0.01 0.00 -1.74 0.00 0.00 68.15 68.49 2bu4 h THR 18 CO 0.04 0.36 -0.09 0.00 0.37 0.00 0.00 175.52 176.20 2bu4 h ALA 19 N 0.72 0.52 -0.55 6.16 0.00 -1.13 -2.99 119.26 122.00 2bu4 h ALA 19 Ca 0.05 -0.31 -0.00 0.00 0.00 0.00 0.00 54.91 54.65 2bu4 h ALA 19 Cb 0.61 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.24 2bu4 h ALA 19 CO 0.03 0.38 0.33 0.37 0.00 0.00 0.00 179.25 180.36 2bu4 h GLN 20 N 0.53 0.74 -0.50 0.00 4.15 -0.80 -2.26 115.11 116.97 2bu4 h GLN 20 Ca 0.10 -0.07 -0.02 0.00 0.77 0.00 0.00 58.65 59.43 2bu4 h GLN 20 Cb 0.60 -0.16 -0.02 0.00 0.21 0.00 0.00 27.48 28.11 2bu4 h GLN 20 CO 0.04 0.54 0.23 0.00 -1.93 0.00 0.00 178.83 177.71 2bu4 h ALA 21 N 1.16 1.47 -0.24 3.38 0.00 -1.12 -1.05 119.26 122.86 2bu4 h ALA 21 Ca 0.20 -0.11 -0.10 0.00 0.00 0.00 0.00 54.91 54.89 2bu4 h ALA 21 Cb -0.01 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.57 2bu4 h ALA 21 CO -0.04 0.42 -0.26 0.00 0.00 0.00 0.00 179.25 179.37 2bu4 h ALA 22 N 1.56 0.36 -0.49 0.00 0.00 -1.32 -2.44 119.26 116.93 2bu4 h ALA 22 Ca 0.17 -0.39 -0.11 0.00 0.00 0.00 0.00 54.91 54.59 2bu4 h ALA 22 Cb 0.09 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 2bu4 h ALA 22 CO -0.02 0.34 -0.14 0.78 0.00 0.00 0.00 179.25 180.21 2bu4 h GLY 23 N 0.31 1.00 1.22 0.00 0.00 -1.17 -2.90 103.07 101.54 2bu4 h GLY 23 Ca 0.04 -0.82 -0.09 0.00 0.00 0.00 0.00 47.33 46.45 2bu4 h GLY 23 CO 0.06 0.75 -0.05 -1.82 0.00 0.00 0.00 176.54 175.48 2bu4 h TYR 24 N 0.82 1.01 -0.16 5.60 3.20 -1.21 -1.59 116.97 124.65 2bu4 h TYR 24 Ca 0.12 -0.18 0.01 0.00 3.14 0.00 0.00 58.73 61.83 2bu4 h TYR 24 Cb 0.69 -0.26 -0.01 0.00 1.54 0.00 0.00 36.73 38.68 2bu4 h TYR 24 CO 0.04 0.93 0.07 -0.22 -1.64 0.00 0.00 178.16 177.35 2bu4 h LYS 25 N 0.85 0.16 -0.88 1.82 1.63 -1.35 0.63 116.57 119.42 2bu4 h LYS 25 Ca 0.15 -0.01 -0.02 0.00 -0.85 0.00 0.00 60.65 59.92 2bu4 h LYS 25 Cb 0.57 -0.04 -0.04 0.00 -0.60 0.00 0.00 32.23 32.12 2bu4 h LYS 25 CO 0.03 0.11 0.46 -0.07 -3.45 0.00 0.00 179.45 176.53 2bu4 h LEU 26 N 0.16 1.12 -0.44 5.20 3.38 -1.38 -1.62 115.31 121.73 2bu4 h LEU 26 Ca 0.07 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 57.91 2bu4 h LEU 26 Cb 0.02 -0.29 -0.02 0.00 0.09 0.00 0.00 40.66 40.46 2bu4 h LEU 26 CO -0.05 0.91 0.23 -0.74 0.09 0.00 0.00 178.44 178.88 2bu4 h HIS 27 N 1.24 0.63 -0.59 1.13 2.76 -0.82 -0.46 115.15 119.04 2bu4 h HIS 27 Ca 0.31 -0.02 0.01 0.00 -2.20 0.00 0.00 60.37 58.46 2bu4 h HIS 27 Cb 0.06 -0.20 -0.03 0.00 1.55 0.00 0.00 27.41 28.79 2bu4 h HIS 27 CO 0.01 0.49 0.39 0.93 -1.30 0.00 0.00 177.93 178.45 2bu4 h GLU 28 N 0.58 0.76 -0.00 5.26 5.08 -0.48 -2.59 114.58 123.18 2bu4 h GLU 28 Ca 0.15 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.47 2bu4 h GLU 28 Cb 0.09 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.17 2bu4 h GLU 28 CO -0.02 0.51 -0.04 -0.25 -1.00 0.00 0.00 179.01 178.20 2bu4 n ASP 29 N -4.69 0.33 -2.72 1.42 8.00 -0.65 -4.94 116.55 113.30 2bu4 n ASP 29 Ca 0.04 -0.68 -0.16 0.00 0.71 0.00 0.00 54.79 54.71 2bu4 n ASP 29 Cb 0.03 -0.09 0.06 0.00 -0.02 0.00 0.00 41.12 41.10 2bu4 n ASP 29 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2bu4 n GLY 30 N 1.19 -0.12 3.31 0.44 0.00 -0.32 -5.04 105.19 104.66 2bu4 n GLY 30 Ca 0.17 -0.02 -0.23 0.00 0.00 0.00 0.00 46.02 45.94 2bu4 n GLY 30 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2bu4 s GLU 31 N -5.67 1.21 0.21 1.61 2.02 -0.39 -5.04 118.70 112.64 2bu4 s GLU 31 Ca 0.30 -1.29 0.06 0.00 0.02 0.00 0.00 54.97 54.06 2bu4 s GLU 31 Cb -0.13 -1.37 -0.05 0.00 0.10 0.00 0.00 34.13 32.67 2bu4 s GLU 31 CO 0.52 0.30 -0.08 0.95 0.02 0.00 0.00 175.26 176.97 2bu4 s THR 32 N -1.61 1.38 0.01 3.63 -4.23 -1.26 -4.38 115.64 109.19 2bu4 s THR 32 Ca 0.11 -2.11 0.01 0.00 -1.18 0.00 0.00 61.69 58.52 2bu4 s THR 32 Cb -0.08 -2.14 -0.01 0.00 1.34 0.00 0.00 72.50 71.61 2bu4 s THR 32 CO 0.05 -0.52 -0.04 0.68 -0.54 0.00 0.00 174.62 174.26 2bu4 s VAL 33 N -3.19 0.27 0.00 2.29 -7.23 0.89 -4.88 120.40 108.54 2bu4 s VAL 33 Ca 0.24 -0.48 0.00 0.00 -1.81 0.00 0.00 61.98 59.93 2bu4 s VAL 33 Cb 0.03 -0.30 0.00 0.00 0.56 0.00 0.00 36.38 36.67 2bu4 s VAL 33 CO 0.06 -0.14 0.00 0.61 -0.31 0.00 0.00 175.10 175.33 2bu4 n GLY 34 N 2.41 -0.65 0.22 2.32 0.00 -1.26 -1.42 105.19 106.81 2bu4 n GLY 34 Ca -0.17 -1.72 0.11 0.00 0.00 0.00 0.00 46.02 44.24 2bu4 n GLY 34 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 2bu4 h SER 35 N 0.00 0.00 -0.35 1.61 0.02 -1.88 -3.07 113.55 109.88 2bu4 h SER 35 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2bu4 h SER 35 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 2bu4 h SER 35 CO 0.00 0.10 0.00 0.59 -1.14 0.00 0.00 176.83 176.38 2bu4 n ASN 36 N -3.14 2.58 -3.30 3.07 5.03 -1.26 -4.99 115.26 113.25 2bu4 n ASN 36 Ca 0.03 -1.90 -0.12 0.00 0.87 0.00 0.00 54.58 53.46 2bu4 n ASN 36 Cb 0.53 -0.23 0.00 0.00 -1.02 0.00 0.00 39.78 39.06 2bu4 n ASN 36 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 2bu4 n SER 37 N 0.91 -6.70 -4.87 6.41 7.64 -1.16 -4.87 113.62 110.99 2bu4 n SER 37 Ca 0.17 -0.28 -0.36 0.00 1.01 0.00 0.00 58.87 59.42 2bu4 n SER 37 Cb 0.45 -3.87 -0.06 0.00 -1.01 0.00 0.00 64.21 59.73 2bu4 n SER 37 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 2bu4 s TYR 38 N -2.81 3.62 0.39 1.43 2.02 -0.51 -3.61 117.35 117.87 2bu4 s TYR 38 Ca 0.07 0.70 -0.18 0.00 -0.37 0.00 0.00 57.07 57.29 2bu4 s TYR 38 Cb -0.01 -2.08 -0.10 0.00 -0.40 0.00 0.00 41.96 39.37 2bu4 s TYR 38 CO 0.81 0.62 0.85 -1.25 -1.57 0.00 0.00 175.55 175.02 2bu4 s PRO 39 N -1.50 4.10 0.20 -1.71 0.04 -1.26 -0.08 135.00 134.79 2bu4 s PRO 39 Ca 0.25 0.89 0.01 0.00 0.04 0.00 0.00 61.00 62.20 2bu4 s PRO 39 Cb -0.14 -2.29 -0.05 0.00 0.04 0.00 0.00 34.50 32.06 2bu4 s PRO 39 CO 0.14 0.04 0.06 -3.38 0.04 0.00 0.00 177.00 173.90 2bu4 s HIS 40 N -2.12 1.27 0.33 0.56 -3.43 -1.15 -4.94 115.29 105.81 2bu4 s HIS 40 Ca 0.58 -1.17 -0.29 0.00 -0.80 0.00 0.00 55.06 53.38 2bu4 s HIS 40 Cb -0.10 -0.72 -0.11 0.00 -1.43 0.00 0.00 32.58 30.23 2bu4 s HIS 40 CO 0.16 -0.37 1.50 0.21 -2.00 0.00 0.00 174.74 174.25 2bu4 s LYS 41 N -4.02 4.15 -0.34 -0.38 2.20 -1.26 -0.88 119.74 119.21 2bu4 s LYS 41 Ca 0.31 2.52 -0.07 0.00 -0.36 0.00 0.00 55.97 58.38 2bu4 s LYS 41 Cb 0.07 -3.01 0.03 0.00 -1.51 0.00 0.00 37.83 33.42 2bu4 s LYS 41 CO 0.08 -0.53 0.11 -0.47 -0.36 0.00 0.00 175.35 174.19 2bu4 s TYR 42 N -0.64 3.24 -0.81 4.03 5.04 0.28 -4.72 117.35 123.77 2bu4 s TYR 42 Ca 0.57 -1.29 0.20 0.00 -2.44 0.00 0.00 57.07 54.11 2bu4 s TYR 42 Cb -0.46 -2.29 0.84 0.00 0.35 0.00 0.00 41.96 40.39 2bu4 s TYR 42 CO 0.55 -0.69 1.64 0.09 -1.34 0.00 0.00 175.55 175.80 2bu4 n ASN 43 N 4.85 0.29 -3.56 4.32 3.02 -1.26 -4.26 115.26 118.65 2bu4 n ASN 43 Ca -0.13 0.56 -0.19 0.00 -0.03 0.00 0.00 54.58 54.79 2bu4 n ASN 43 Cb 0.45 -0.62 0.06 0.00 -0.61 0.00 0.00 39.78 39.06 2bu4 n ASN 43 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 2bu4 n ASN 44 N -1.80 -1.98 0.08 6.41 5.15 -1.26 -4.90 115.26 116.96 2bu4 n ASN 44 Ca 0.04 -0.74 0.01 0.00 -0.60 0.00 0.00 54.58 53.29 2bu4 n ASN 44 Cb 0.24 -4.54 0.35 0.00 -0.53 0.00 0.00 39.78 35.30 2bu4 n ASN 44 CO 0.00 0.00 0.00 1.88 1.40 0.00 0.00 177.26 180.54 2bu4 h TYR 45 N -1.83 0.34 0.00 1.20 0.05 -2.01 -2.44 116.97 112.28 2bu4 h TYR 45 Ca -0.60 -0.04 0.00 0.00 0.05 0.00 0.00 58.73 58.14 2bu4 h TYR 45 Cb 1.35 -0.10 0.00 0.00 1.01 0.00 0.00 36.73 38.99 2bu4 h TYR 45 CO 0.44 0.44 0.00 1.05 -1.05 0.00 0.00 178.16 179.04 2bu4 h GLU 46 N 0.31 0.00 -2.78 4.88 9.09 -1.94 -3.47 114.58 120.67 2bu4 h GLU 46 Ca 0.06 0.00 -0.13 0.00 0.05 0.00 0.00 59.36 59.34 2bu4 h GLU 46 Cb 0.39 0.00 0.05 0.00 -1.65 0.00 0.00 28.75 27.54 2bu4 h GLU 46 CO 0.02 0.00 -0.24 0.41 0.05 0.00 0.00 179.01 179.25 2bu4 n GLY 47 N 0.20 0.38 3.76 1.06 0.00 -0.92 -5.02 105.19 104.65 2bu4 n GLY 47 Ca 0.01 -0.34 -0.36 0.00 0.00 0.00 0.00 46.02 45.32 2bu4 n GLY 47 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 2bu4 s PHE 48 N -3.11 2.59 -1.29 1.61 0.08 -1.26 -4.93 117.98 111.67 2bu4 s PHE 48 Ca 0.15 1.51 -0.08 0.00 0.12 0.00 0.00 56.93 58.64 2bu4 s PHE 48 Cb -0.07 -3.44 0.15 0.00 -0.57 0.00 0.00 43.02 39.09 2bu4 s PHE 48 CO 0.25 -1.93 2.07 -0.25 -0.10 0.00 0.00 175.22 175.25 2bu4 n ASP 49 N -1.12 6.32 -4.77 1.36 8.00 -1.26 -5.00 116.55 120.08 2bu4 n ASP 49 Ca 0.11 -3.13 -0.40 0.00 0.71 0.00 0.00 54.79 52.08 2bu4 n ASP 49 Cb 0.49 -1.42 0.00 0.00 -0.02 0.00 0.00 41.12 40.17 2bu4 n ASP 49 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 2bu4 s PHE 50 N -0.34 2.64 -0.50 1.24 0.08 -1.26 -4.92 117.98 114.93 2bu4 s PHE 50 Ca 0.45 1.30 0.25 0.00 0.12 0.00 0.00 56.93 59.05 2bu4 s PHE 50 Cb 0.13 -3.85 0.62 0.00 -0.57 0.00 0.00 43.02 39.35 2bu4 s PHE 50 CO -0.03 -2.61 1.70 0.66 -0.10 0.00 0.00 175.22 174.84 2bu4 h SER 51 N 2.68 0.00 -2.17 1.36 4.64 -1.92 -3.45 113.55 114.69 2bu4 h SER 51 Ca -0.50 0.00 -0.49 0.00 -0.47 0.00 0.00 61.79 60.33 2bu4 h SER 51 Cb 1.25 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 63.31 2bu4 h SER 51 CO 0.63 0.00 -0.48 0.68 -0.87 0.00 0.00 176.83 176.78 2bu4 s VAL 52 N -3.21 4.70 0.49 0.95 -7.23 -1.26 -5.12 120.40 109.72 2bu4 s VAL 52 Ca 0.08 -1.24 -0.08 0.00 -1.81 0.00 0.00 61.98 58.93 2bu4 s VAL 52 Cb 0.08 -3.56 -0.05 0.00 0.56 0.00 0.00 36.38 33.41 2bu4 s VAL 52 CO 0.62 -0.33 0.84 -0.94 -0.31 0.00 0.00 175.10 174.99 2bu4 s SER 53 N -3.91 6.35 0.92 4.85 1.04 -1.26 -5.04 113.70 116.65 2bu4 s SER 53 Ca 0.34 1.12 -0.13 0.00 0.48 0.00 0.00 55.95 57.77 2bu4 s SER 53 Cb -0.08 -2.33 0.15 0.00 0.10 0.00 0.00 66.02 63.85 2bu4 s SER 53 CO 0.27 -0.59 1.15 -0.94 0.98 0.00 0.00 173.24 174.10 2bu4 s SER 54 N -3.81 3.39 0.61 7.02 1.04 -1.26 -4.72 113.70 115.98 2bu4 s SER 54 Ca 0.51 0.91 -0.16 0.00 0.48 0.00 0.00 55.95 57.68 2bu4 s SER 54 Cb -0.10 -1.43 -0.03 0.00 0.10 0.00 0.00 66.02 64.56 2bu4 s SER 54 CO 0.42 -2.62 1.09 -2.16 0.98 0.00 0.00 173.24 170.95 2bu4 s PRO 55 N -5.33 3.12 0.09 4.02 0.04 -1.26 -4.86 135.00 130.83 2bu4 s PRO 55 Ca 0.65 1.35 0.05 0.00 0.04 0.00 0.00 61.00 63.09 2bu4 s PRO 55 Cb -0.14 -2.00 -0.04 0.00 0.04 0.00 0.00 34.50 32.37 2bu4 s PRO 55 CO 0.53 -0.99 -0.00 0.71 0.04 0.00 0.00 177.00 177.29 2bu4 s TYR 56 N -2.28 2.98 0.00 0.56 2.02 -1.26 -3.52 117.35 115.84 2bu4 s TYR 56 Ca 0.67 -0.03 0.02 0.00 -0.37 0.00 0.00 57.07 57.36 2bu4 s TYR 56 Cb -0.19 -1.53 -0.01 0.00 -0.40 0.00 0.00 41.96 39.83 2bu4 s TYR 56 CO 0.37 0.48 -0.07 0.71 -1.57 0.00 0.00 175.55 175.46 2bu4 s TYR 57 N -1.30 0.64 0.04 2.71 2.02 0.05 -0.56 117.35 120.95 2bu4 s TYR 57 Ca 0.25 -0.16 0.04 0.00 -0.37 0.00 0.00 57.07 56.84 2bu4 s TYR 57 Cb -0.12 -0.40 -0.04 0.00 -0.40 0.00 0.00 41.96 41.00 2bu4 s TYR 57 CO 0.18 -0.02 -0.06 -1.83 -1.57 0.00 0.00 175.55 172.26 2bu4 s GLU 58 N -0.33 2.47 -0.06 -0.62 -1.05 -0.06 -1.50 118.70 117.54 2bu4 s GLU 58 Ca 0.01 -0.80 -0.03 0.00 -0.15 0.00 0.00 54.97 54.00 2bu4 s GLU 58 Cb -0.04 -2.47 0.03 0.00 -0.44 0.00 0.00 34.13 31.22 2bu4 s GLU 58 CO -0.00 0.57 0.14 -0.46 0.95 0.00 0.00 175.26 176.46 2bu4 s TRP 59 N -1.10 -0.16 0.40 4.83 -0.11 -0.68 -2.93 118.94 119.18 2bu4 s TRP 59 Ca 0.20 0.46 -0.26 0.00 1.22 0.00 0.00 56.10 57.72 2bu4 s TRP 59 Cb -0.11 -0.06 -0.09 0.00 -1.50 0.00 0.00 33.47 31.72 2bu4 s TRP 59 CO 0.11 -0.15 1.20 -1.25 -4.62 0.00 0.00 176.95 172.24 2bu4 s PRO 60 N 0.96 4.06 -0.12 5.86 0.04 -1.26 -0.25 135.00 144.28 2bu4 s PRO 60 Ca -0.07 1.91 0.01 0.00 0.04 0.00 0.00 61.00 62.89 2bu4 s PRO 60 Cb -0.09 -2.71 -0.01 0.00 0.04 0.00 0.00 34.50 31.72 2bu4 s PRO 60 CO -0.05 -0.34 -0.17 -1.50 0.04 0.00 0.00 177.00 174.98 2bu4 s ILE 61 N -1.37 2.68 -0.13 0.56 2.07 -0.98 -4.55 121.20 119.48 2bu4 s ILE 61 Ca 0.57 -0.79 -0.07 0.00 -1.41 0.00 0.00 60.65 58.94 2bu4 s ILE 61 Cb -0.32 -2.10 -0.04 0.00 0.13 0.00 0.00 42.46 40.13 2bu4 s ILE 61 CO 0.41 0.54 0.12 -0.76 -1.91 0.00 0.00 174.94 173.33 2bu4 s LEU 62 N 0.40 4.24 0.47 8.50 1.43 -1.26 -4.48 118.68 127.99 2bu4 s LEU 62 Ca -0.13 0.38 0.32 0.00 -1.03 0.00 0.00 54.13 53.66 2bu4 s LEU 62 Cb -0.17 -2.04 1.41 0.00 0.03 0.00 0.00 46.19 45.42 2bu4 s LEU 62 CO 0.06 0.36 1.95 0.77 0.23 0.00 0.00 176.35 179.72 2bu4 h SER 63 N 5.35 0.00 0.87 2.29 4.64 -1.95 -2.04 113.55 122.70 2bu4 h SER 63 Ca -0.51 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 60.80 2bu4 h SER 63 Cb 1.21 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.30 2bu4 h SER 63 CO 0.61 0.00 -0.03 0.77 -0.87 0.00 0.00 176.83 177.31 2bu4 h SER 64 N 0.00 0.00 0.00 4.97 4.64 -1.99 -3.46 113.55 117.71 2bu4 h SER 64 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2bu4 h SER 64 Cb 0.36 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.45 2bu4 h SER 64 CO 0.00 0.03 0.00 0.61 -0.87 0.00 0.00 176.83 176.60 2bu4 n GLY 65 N -0.10 0.69 3.88 -0.77 0.00 -0.77 -5.06 105.19 103.06 2bu4 n GLY 65 Ca 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.72 2bu4 n GLY 65 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2bu4 s ASP 66 N -2.57 6.39 0.03 1.61 1.01 -1.26 -5.01 116.67 116.87 2bu4 s ASP 66 Ca 0.00 1.17 -0.24 0.00 0.71 0.00 0.00 52.55 54.19 2bu4 s ASP 66 Cb 0.00 -2.35 -0.05 0.00 1.01 0.00 0.00 42.92 41.53 2bu4 s ASP 66 CO 0.00 -0.57 0.73 -0.69 0.21 0.00 0.00 175.17 174.85 2bu4 s VAL 67 N -2.67 4.78 0.19 -1.27 1.01 -1.26 -4.21 120.40 116.96 2bu4 s VAL 67 Ca 0.51 1.54 -0.33 0.00 0.00 0.00 0.00 61.98 63.70 2bu4 s VAL 67 Cb -0.10 -4.07 -0.14 0.00 0.00 0.00 0.00 36.38 32.07 2bu4 s VAL 67 CO 0.40 0.37 1.54 0.00 0.00 0.00 0.00 175.10 177.41 2bu4 n TYR 68 N 2.81 2.28 -0.58 5.22 9.36 -1.26 -4.90 117.16 130.10 2bu4 n TYR 68 Ca -0.03 0.30 0.00 0.00 3.32 0.00 0.00 57.90 61.49 2bu4 n TYR 68 Cb 0.50 -2.53 0.00 0.00 -0.63 0.00 0.00 39.34 36.69 2bu4 n TYR 68 CO 0.00 0.00 0.00 -1.13 0.22 0.00 0.00 176.86 175.95 2bu4 n SER 69 N 3.05 0.65 0.00 2.98 3.41 -1.26 -5.04 113.62 117.41 2bu4 n SER 69 Ca 0.15 -1.23 0.00 0.00 -0.26 0.00 0.00 58.87 57.53 2bu4 n SER 69 Cb 0.30 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.25 2bu4 n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2bu4 n GLY 70 N -0.11 1.04 0.00 5.00 0.00 -1.26 -4.69 105.19 105.17 2bu4 n GLY 70 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2bu4 n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2bu4 n GLY 71 N 0.00 -0.44 3.74 -0.02 0.00 -1.26 -4.44 105.19 102.77 2bu4 n GLY 71 Ca 0.00 -1.11 -0.41 0.00 0.00 0.00 0.00 46.02 44.49 2bu4 n GLY 71 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2bu4 s SER 72 N -1.29 7.16 0.00 1.61 0.15 -1.26 -4.83 113.70 115.24 2bu4 s SER 72 Ca 0.00 2.15 0.30 0.00 0.70 0.00 0.00 55.95 59.09 2bu4 s SER 72 Cb 0.00 -2.60 1.38 0.00 -1.71 0.00 0.00 66.02 63.09 2bu4 s SER 72 CO 0.00 -0.32 1.99 -0.81 1.20 0.00 0.00 173.24 175.30 2bu4 n PRO 73 N 2.60 0.25 0.00 5.44 -0.04 -1.26 -5.04 135.00 136.96 2bu4 n PRO 73 Ca 0.04 -0.01 0.00 0.00 -0.04 0.00 0.00 63.50 63.49 2bu4 n PRO 73 Cb 0.46 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.42 2bu4 n PRO 73 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 2bu4 n GLY 74 N 1.38 -1.01 0.00 0.55 0.00 -1.26 -4.41 105.19 100.44 2bu4 n GLY 74 Ca 0.11 -1.20 0.06 0.00 0.00 0.00 0.00 46.02 44.99 2bu4 n GLY 74 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2bu4 n ALA 75 N 1.57 3.64 -2.74 4.61 0.00 -1.26 -5.01 120.51 121.32 2bu4 n ALA 75 Ca 0.00 -0.37 -0.33 0.00 0.00 0.00 0.00 53.44 52.74 2bu4 n ALA 75 Cb 0.00 -0.48 -0.05 0.00 0.00 0.00 0.00 19.45 18.92 2bu4 n ALA 75 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2bu4 s ASP 76 N -2.38 6.48 0.01 0.00 1.01 -1.26 -1.54 116.67 118.99 2bu4 s ASP 76 Ca 0.04 0.54 -0.06 0.00 0.71 0.00 0.00 52.55 53.78 2bu4 s ASP 76 Cb 0.10 -2.07 -0.00 0.00 1.01 0.00 0.00 42.92 41.95 2bu4 s ASP 76 CO 0.55 0.15 0.10 -0.13 0.21 0.00 0.00 175.17 176.05 2bu4 s ARG 77 N -2.29 0.46 -0.12 8.23 1.81 0.10 -2.32 118.95 124.81 2bu4 s ARG 77 Ca 0.35 -0.47 -0.04 0.00 -1.72 0.00 0.00 55.73 53.86 2bu4 s ARG 77 Cb -0.13 0.18 -0.03 0.00 -0.45 0.00 0.00 34.95 34.52 2bu4 s ARG 77 CO 0.22 -0.10 0.01 0.14 -0.68 0.00 0.00 175.30 174.89 2bu4 s VAL 78 N -1.48 4.35 -0.21 3.52 -7.23 0.65 -0.98 120.40 119.02 2bu4 s VAL 78 Ca -0.14 -0.21 -0.04 0.00 -1.81 0.00 0.00 61.98 59.77 2bu4 s VAL 78 Cb -0.08 -2.88 -0.02 0.00 0.56 0.00 0.00 36.38 33.97 2bu4 s VAL 78 CO 0.01 0.55 -0.02 -0.69 -0.31 0.00 0.00 175.10 174.63 2bu4 s VAL 79 N -0.32 3.61 0.20 1.32 1.01 0.76 -1.68 120.40 125.30 2bu4 s VAL 79 Ca 0.07 -0.42 0.07 0.00 0.00 0.00 0.00 61.98 61.70 2bu4 s VAL 79 Cb -0.12 -2.64 -0.05 0.00 0.00 0.00 0.00 36.38 33.57 2bu4 s VAL 79 CO 0.02 0.42 -0.12 0.72 0.00 0.00 0.00 175.10 176.14 2bu4 s PHE 80 N 1.31 1.61 0.03 5.22 -0.12 -0.56 0.08 117.98 125.55 2bu4 s PHE 80 Ca 0.04 -0.66 0.00 0.00 -0.05 0.00 0.00 56.93 56.27 2bu4 s PHE 80 Cb -0.14 -0.79 0.00 0.00 -0.63 0.00 0.00 43.02 41.46 2bu4 s PHE 80 CO -0.01 0.25 0.03 0.27 -0.05 0.00 0.00 175.22 175.72 2bu4 n ASN 81 N -0.36 0.75 0.19 1.98 0.23 -0.64 -0.77 115.26 116.64 2bu4 n ASN 81 Ca -0.08 -1.10 0.06 0.00 -0.53 0.00 0.00 54.58 52.93 2bu4 n ASN 81 Cb 0.61 -0.01 0.55 0.00 -2.08 0.00 0.00 39.78 38.85 2bu4 n ASN 81 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 2bu4 h GLU 82 N 0.00 0.14 -0.67 -3.83 4.57 -1.84 -1.94 114.58 111.01 2bu4 h GLU 82 Ca -0.02 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.15 2bu4 h GLU 82 Cb 0.07 -0.03 0.00 0.00 -0.16 0.00 0.00 28.75 28.64 2bu4 h GLU 82 CO 0.03 0.14 0.00 0.09 -1.18 0.00 0.00 179.01 178.09 2bu4 n ASN 83 N -4.47 3.74 -3.73 1.04 5.03 -1.26 -4.91 115.26 110.71 2bu4 n ASN 83 Ca -0.01 -2.46 -0.27 0.00 0.87 0.00 0.00 54.58 52.71 2bu4 n ASN 83 Cb 0.13 -0.55 0.06 0.00 -1.02 0.00 0.00 39.78 38.39 2bu4 n ASN 83 CO 0.00 0.00 0.00 -3.20 -1.83 0.00 0.00 177.26 172.23 2bu4 n ASN 84 N 0.53 -5.70 -4.74 6.41 4.05 -0.73 -4.99 115.26 110.10 2bu4 n ASN 84 Ca 0.18 -0.64 -0.35 0.00 0.45 0.00 0.00 54.58 54.21 2bu4 n ASN 84 Cb 0.76 -4.56 -0.08 0.00 1.23 0.00 0.00 39.78 37.13 2bu4 n ASN 84 CO 0.00 0.00 0.00 -1.10 -3.05 0.00 0.00 177.26 173.11 2bu4 s GLN 85 N -6.44 3.59 0.02 1.20 -0.21 -1.26 -4.87 119.66 111.68 2bu4 s GLN 85 Ca 0.62 -0.28 -0.30 0.00 0.02 0.00 0.00 55.36 55.42 2bu4 s GLN 85 Cb -0.29 -3.13 -0.05 0.00 1.00 0.00 0.00 33.01 30.54 2bu4 s GLN 85 CO 0.77 0.54 1.32 -1.17 -2.12 0.00 0.00 175.29 174.63 2bu4 s LEU 86 N -0.39 4.33 -0.18 2.90 2.96 -1.26 -1.63 118.68 125.41 2bu4 s LEU 86 Ca 0.10 2.06 -0.05 0.00 -0.22 0.00 0.00 54.13 56.02 2bu4 s LEU 86 Cb -0.12 -3.57 -0.22 0.00 0.50 0.00 0.00 46.19 42.78 2bu4 s LEU 86 CO 0.02 -0.63 0.12 0.00 -1.32 0.00 0.00 176.35 174.54 2bu4 n ALA 87 N 4.84 1.08 0.00 5.97 0.00 0.11 -4.81 120.51 127.70 2bu4 n ALA 87 Ca 0.12 -0.78 0.00 0.00 0.00 0.00 0.00 53.44 52.77 2bu4 n ALA 87 Cb 0.44 -0.44 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2bu4 n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2bu4 n GLY 88 N 2.03 0.77 3.29 0.00 0.00 -1.11 -4.61 105.19 105.56 2bu4 n GLY 88 Ca -0.38 -1.02 -0.33 0.00 0.00 0.00 0.00 46.02 44.29 2bu4 n GLY 88 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2bu4 s VAL 89 N -2.00 2.76 0.33 1.61 1.01 -1.26 -0.17 120.40 122.67 2bu4 s VAL 89 Ca 0.00 -0.74 0.04 0.00 0.00 0.00 0.00 61.98 61.28 2bu4 s VAL 89 Cb 0.00 -2.17 -0.06 0.00 0.00 0.00 0.00 36.38 34.15 2bu4 s VAL 89 CO 0.00 0.51 0.04 0.27 0.00 0.00 0.00 175.10 175.92 2bu4 s ILE 90 N 0.74 1.32 -0.01 2.22 -4.36 -0.15 -1.24 121.20 119.73 2bu4 s ILE 90 Ca -0.06 -2.01 -0.22 0.00 -0.26 0.00 0.00 60.65 58.09 2bu4 s ILE 90 Cb -0.15 -2.77 0.05 0.00 1.25 0.00 0.00 42.46 40.84 2bu4 s ILE 90 CO 0.01 -0.04 0.49 0.28 0.24 0.00 0.00 174.94 175.92 2bu4 s THR 91 N -3.21 0.03 -0.48 8.37 -1.32 -0.21 -0.72 115.64 118.11 2bu4 s THR 91 Ca 0.35 -0.26 0.24 0.00 -1.21 0.00 0.00 61.69 60.81 2bu4 s THR 91 Cb 0.08 -0.86 0.29 0.00 -1.51 0.00 0.00 72.50 70.50 2bu4 s THR 91 CO 0.15 -0.14 1.57 0.45 -2.21 0.00 0.00 174.62 174.44 2bu4 h HIS 92 N 3.27 0.00 -2.67 9.09 3.86 -1.46 -1.53 115.15 125.71 2bu4 h HIS 92 Ca -0.29 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.39 2bu4 h HIS 92 Cb 1.17 0.00 0.03 0.00 1.06 0.00 0.00 27.41 29.67 2bu4 h HIS 92 CO 0.43 0.00 1.01 0.99 0.86 0.00 0.00 177.93 181.22 2bu4 s THR 93 N -3.21 2.76 0.00 2.45 2.01 -1.26 -1.70 115.64 116.69 2bu4 s THR 93 Ca 0.07 0.33 0.00 0.00 0.31 0.00 0.00 61.69 62.40 2bu4 s THR 93 Cb 0.07 -3.21 0.00 0.00 0.01 0.00 0.00 72.50 69.37 2bu4 s THR 93 CO 0.67 0.01 0.00 0.61 -0.69 0.00 0.00 174.62 175.22 2bu4 n GLY 94 N 4.02 0.65 3.30 4.40 0.00 -1.26 -4.78 105.19 111.51 2bu4 n GLY 94 Ca 0.16 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.87 2bu4 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2bu4 s ALA 95 N -2.51 2.15 0.39 4.61 0.00 -0.69 -4.99 121.76 120.72 2bu4 s ALA 95 Ca 0.00 -1.10 -0.26 0.00 0.00 0.00 0.00 51.96 50.60 2bu4 s ALA 95 Cb 0.00 -0.58 -0.09 0.00 0.00 0.00 0.00 23.12 22.45 2bu4 s ALA 95 CO 0.00 0.50 1.26 -1.54 0.00 0.00 0.00 175.76 175.98 2bu4 s SER 96 N -0.49 6.47 1.44 0.00 1.04 -1.26 -4.68 113.70 116.21 2bu4 s SER 96 Ca 0.07 2.56 0.00 0.00 0.48 0.00 0.00 55.95 59.05 2bu4 s SER 96 Cb -0.11 -2.63 0.00 0.00 0.10 0.00 0.00 66.02 63.38 2bu4 s SER 96 CO 0.00 -0.73 0.00 0.61 0.98 0.00 0.00 173.24 174.10 2bu4 n GLY 97 N 0.70 3.30 1.84 7.32 0.00 -1.26 -1.81 105.19 115.28 2bu4 n GLY 97 Ca 0.03 -0.09 -0.03 0.00 0.00 0.00 0.00 46.02 45.93 2bu4 n GLY 97 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 2bu4 n ASN 98 N 3.74 4.71 -4.26 1.61 0.23 -1.26 -4.98 115.26 115.05 2bu4 n ASN 98 Ca 0.00 -3.21 -0.30 0.00 -0.53 0.00 0.00 54.58 50.54 2bu4 n ASN 98 Cb 0.00 -0.72 0.18 0.00 -2.08 0.00 0.00 39.78 37.16 2bu4 n ASN 98 CO 0.00 0.00 0.00 0.20 -0.93 0.00 0.00 177.26 176.53 2bu4 s ASN 99 N -1.19 2.97 0.13 0.53 0.01 -0.75 -5.02 114.94 111.62 2bu4 s ASN 99 Ca 0.53 0.49 0.04 0.00 -0.71 0.00 0.00 52.86 53.22 2bu4 s ASN 99 Cb 0.43 -0.70 -0.04 0.00 0.41 0.00 0.00 41.25 41.35 2bu4 s ASN 99 CO 0.13 -2.84 -0.11 -0.36 -1.51 0.00 0.00 177.10 172.41 2bu4 s PHE 100 N -3.62 1.23 0.03 2.20 0.08 -1.26 -4.26 117.98 112.38 2bu4 s PHE 100 Ca 0.70 -0.70 -0.01 0.00 0.12 0.00 0.00 56.93 57.04 2bu4 s PHE 100 Cb -0.07 -0.64 -0.02 0.00 -0.57 0.00 0.00 43.02 41.71 2bu4 s PHE 100 CO 0.53 0.07 -0.01 0.14 -0.10 0.00 0.00 175.22 175.85 2bu4 s VAL 101 N -2.91 0.15 0.55 -0.44 -7.23 -0.57 -4.95 120.40 104.99 2bu4 s VAL 101 Ca 0.12 -1.23 -0.17 0.00 -1.81 0.00 0.00 61.98 58.89 2bu4 s VAL 101 Cb -0.00 -0.78 -0.06 0.00 0.56 0.00 0.00 36.38 36.10 2bu4 s VAL 101 CO 0.01 -0.68 1.03 -1.61 -0.31 0.00 0.00 175.10 173.54 2bu4 s GLU 102 N -2.45 3.60 0.02 4.82 2.02 -1.26 -1.04 118.70 124.41 2bu4 s GLU 102 Ca -0.07 1.16 -0.22 0.00 0.02 0.00 0.00 54.97 55.86 2bu4 s GLU 102 Cb -0.03 -2.08 -0.06 0.00 0.10 0.00 0.00 34.13 32.07 2bu4 s GLU 102 CO -0.04 -0.58 0.66 0.00 0.02 0.00 0.00 175.26 175.32