#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1buj s VAL 2 N 0.00 4.39 -0.23 0.00 -7.23 -1.26 -5.05 120.40 111.03 1buj s VAL 2 Ca 0.00 -0.09 -0.20 0.00 -1.81 0.00 0.00 61.98 59.88 1buj s VAL 2 Cb 0.00 -3.67 -0.02 0.00 0.56 0.00 0.00 36.38 33.25 1buj s VAL 2 CO 0.00 -0.60 0.61 -0.63 -0.31 0.00 0.00 175.10 174.18 1buj s ILE 3 N -2.71 5.01 -0.23 -0.62 1.01 -1.26 -4.87 121.20 117.52 1buj s ILE 3 Ca 0.48 1.12 0.09 0.00 0.00 0.00 0.00 60.65 62.35 1buj s ILE 3 Cb -0.10 -3.92 0.29 0.00 0.01 0.00 0.00 42.46 38.73 1buj s ILE 3 CO 0.42 0.07 1.37 -0.46 0.00 0.00 0.00 174.94 176.34 1buj n ASN 4 N 5.40 -1.22 -4.55 3.58 0.23 -1.26 -4.83 115.26 112.61 1buj n ASN 4 Ca -0.01 -2.15 -0.26 0.00 -0.53 0.00 0.00 54.58 51.63 1buj n ASN 4 Cb 0.49 0.53 -0.11 0.00 -2.08 0.00 0.00 39.78 38.62 1buj n ASN 4 CO 0.00 0.00 0.00 0.42 -0.93 0.00 0.00 177.26 176.75 1buj s THR 5 N -0.01 2.06 0.08 5.53 -4.23 -1.26 -1.55 115.64 116.25 1buj s THR 5 Ca 0.07 -2.13 -0.22 0.00 -1.18 0.00 0.00 61.69 58.23 1buj s THR 5 Cb 0.31 -2.72 -0.12 0.00 1.34 0.00 0.00 72.50 71.31 1buj s THR 5 CO -0.09 -0.15 1.62 -0.26 -0.54 0.00 0.00 174.62 175.20 1buj h PHE 6 N 1.99 0.17 -0.28 3.99 0.04 -1.98 -0.44 116.94 120.44 1buj h PHE 6 Ca -0.42 -0.01 -0.18 0.00 2.80 0.00 0.00 57.97 60.15 1buj h PHE 6 Cb 1.25 -0.05 -0.00 0.00 2.20 0.00 0.00 35.95 39.34 1buj h PHE 6 CO 0.74 0.26 -0.54 -0.44 -0.60 0.00 0.00 178.31 177.72 1buj h ASP 7 N 0.03 0.92 0.05 2.17 5.19 -1.99 -2.80 116.42 120.00 1buj h ASP 7 Ca 0.04 -0.49 -0.00 0.00 -0.62 0.00 0.00 57.03 55.95 1buj h ASP 7 Cb 0.16 -0.26 0.00 0.00 0.18 0.00 0.00 39.33 39.40 1buj h ASP 7 CO -0.00 1.28 -0.03 1.23 -3.12 0.00 0.00 179.24 178.60 1buj h GLY 8 N 0.75 -0.07 1.10 2.75 0.00 -1.92 -1.04 103.07 104.63 1buj h GLY 8 Ca 0.02 0.03 -0.11 0.00 0.00 0.00 0.00 47.33 47.26 1buj h GLY 8 CO 0.12 -0.03 -0.07 -2.08 0.00 0.00 0.00 176.54 174.48 1buj h VAL 9 N -0.42 1.27 -0.73 4.60 2.07 -1.19 -1.44 116.25 120.41 1buj h VAL 9 Ca -0.01 -1.24 0.07 0.00 0.82 0.00 0.00 66.70 66.34 1buj h VAL 9 Cb 0.37 0.90 -0.06 0.00 -1.52 0.00 0.00 31.29 30.98 1buj h VAL 9 CO 0.01 0.44 0.41 0.00 0.02 0.00 0.00 177.57 178.45 1buj h ALA 10 N 0.95 0.99 -0.58 1.67 0.00 -1.39 0.04 119.26 120.94 1buj h ALA 10 Ca 0.15 0.02 -0.10 0.00 0.00 0.00 0.00 54.91 54.99 1buj h ALA 10 Cb 0.64 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 1buj h ALA 10 CO 0.04 0.08 -0.01 -0.44 0.00 0.00 0.00 179.25 178.92 1buj h ASP 11 N 0.73 1.01 -0.07 0.00 3.32 -0.72 -2.42 116.42 118.27 1buj h ASP 11 Ca 0.33 -0.31 -0.12 0.00 0.02 0.00 0.00 57.03 56.95 1buj h ASP 11 Cb 0.23 -0.27 -0.01 0.00 0.22 0.00 0.00 39.33 39.50 1buj h ASP 11 CO -0.20 1.08 -0.33 0.22 -1.72 0.00 0.00 179.24 178.29 1buj h TYR 12 N 0.92 0.64 0.64 4.55 5.03 -0.32 -0.53 116.97 127.90 1buj h TYR 12 Ca 0.16 -0.16 -0.02 0.00 2.58 0.00 0.00 58.73 61.28 1buj h TYR 12 Cb 0.57 -0.15 -0.01 0.00 1.55 0.00 0.00 36.73 38.69 1buj h TYR 12 CO 0.04 0.82 -0.45 -0.07 -1.32 0.00 0.00 178.16 177.18 1buj h LEU 13 N 0.47 -1.17 -0.97 2.82 3.38 -0.90 -0.65 115.31 118.29 1buj h LEU 13 Ca 0.05 0.08 0.13 0.00 0.09 0.00 0.00 57.88 58.23 1buj h LEU 13 Cb 0.80 0.36 -0.09 0.00 0.09 0.00 0.00 40.66 41.82 1buj h LEU 13 CO 0.07 -0.67 0.60 0.40 0.09 0.00 0.00 178.44 178.92 1buj h ILE 14 N -1.05 0.88 0.10 1.22 1.08 -1.01 0.49 117.51 119.22 1buj h ILE 14 Ca -0.08 -0.32 -0.00 0.00 -0.39 0.00 0.00 64.86 64.07 1buj h ILE 14 Cb 0.87 -0.12 0.00 0.00 -3.07 0.00 0.00 36.82 34.50 1buj h ILE 14 CO 0.04 0.17 -0.05 -0.09 -0.69 0.00 0.00 178.15 177.53 1buj h ARG 15 N 0.92 -0.13 -0.01 2.37 2.43 -0.98 -3.37 114.38 115.61 1buj h ARG 15 Ca 0.49 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.67 1buj h ARG 15 Cb 0.53 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.11 1buj h ARG 15 CO -0.28 -0.09 -0.42 0.66 -1.51 0.00 0.00 179.97 178.33 1buj n TYR 16 N -2.82 0.00 -3.50 2.20 4.01 -0.26 -4.93 117.16 111.86 1buj n TYR 16 Ca -0.02 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.53 1buj n TYR 16 Cb 0.05 -0.15 0.09 0.00 -0.31 0.00 0.00 39.34 39.02 1buj n TYR 16 CO 0.00 0.00 0.00 1.63 -0.46 0.00 0.00 176.86 178.03 1buj n LYS 17 N -0.96 -7.15 -3.82 -0.72 5.02 0.17 -5.00 118.16 105.69 1buj n LYS 17 Ca 0.09 0.84 -0.05 0.00 -2.02 0.00 0.00 58.31 57.17 1buj n LYS 17 Cb 0.35 -5.88 0.01 0.00 -0.02 0.00 0.00 35.03 29.49 1buj n LYS 17 CO 0.00 0.00 0.00 -0.98 -0.52 0.00 0.00 177.40 175.90 1buj s ARG 18 N -5.73 1.64 0.79 1.97 1.70 -1.24 -5.05 118.95 113.02 1buj s ARG 18 Ca 0.23 -1.00 -0.11 0.00 -0.47 0.00 0.00 55.73 54.38 1buj s ARG 18 Cb -0.10 0.49 0.06 0.00 -0.57 0.00 0.00 34.95 34.84 1buj s ARG 18 CO 0.73 -0.76 1.09 -0.51 -1.08 0.00 0.00 175.30 174.77 1buj s LEU 19 N -3.11 2.66 0.83 -1.89 1.43 -1.26 -3.37 118.68 113.97 1buj s LEU 19 Ca 0.16 1.37 -0.12 0.00 -1.03 0.00 0.00 54.13 54.51 1buj s LEU 19 Cb -0.04 -4.01 0.09 0.00 0.03 0.00 0.00 46.19 42.26 1buj s LEU 19 CO 0.07 -1.94 1.11 -2.16 0.23 0.00 0.00 176.35 173.66 1buj s PRO 20 N -5.12 1.83 0.00 1.29 0.04 -1.26 -4.96 135.00 126.82 1buj s PRO 20 Ca 0.61 0.55 0.19 0.00 0.04 0.00 0.00 61.00 62.38 1buj s PRO 20 Cb -0.15 -1.90 0.67 0.00 0.04 0.00 0.00 34.50 33.16 1buj s PRO 20 CO 0.54 -1.77 1.50 -3.47 0.04 0.00 0.00 177.00 173.84 1buj n ASP 21 N -3.52 1.80 -0.13 6.66 2.03 -1.26 -3.07 116.55 119.06 1buj n ASP 21 Ca 0.07 -1.77 0.15 0.00 0.52 0.00 0.00 54.79 53.76 1buj n ASP 21 Cb 0.57 -0.13 0.76 0.00 -0.72 0.00 0.00 41.12 41.59 1buj n ASP 21 CO 0.00 0.00 0.00 -0.46 -1.92 0.00 0.00 177.20 174.82 1buj n ASN 22 N 0.42 0.43 -4.36 1.67 6.94 -1.26 -4.65 115.26 114.45 1buj n ASN 22 Ca 0.16 -0.90 -0.34 0.00 -0.02 0.00 0.00 54.58 53.48 1buj n ASN 22 Cb 0.34 -0.05 -0.14 0.00 -2.36 0.00 0.00 39.78 37.57 1buj n ASN 22 CO 0.00 0.00 0.00 -0.31 -1.03 0.00 0.00 177.26 175.92 1buj s TYR 23 N -2.18 2.89 0.33 -2.53 2.02 -1.17 -1.32 117.35 115.37 1buj s TYR 23 Ca 0.39 -0.74 0.07 0.00 -0.37 0.00 0.00 57.07 56.43 1buj s TYR 23 Cb 0.21 -1.95 -0.02 0.00 -0.40 0.00 0.00 41.96 39.80 1buj s TYR 23 CO 0.40 -0.32 0.31 0.96 -1.57 0.00 0.00 175.55 175.33 1buj s ILE 24 N 0.76 3.74 0.64 2.71 -4.36 -0.18 -4.75 121.20 119.75 1buj s ILE 24 Ca -0.04 -1.30 -0.09 0.00 -0.26 0.00 0.00 60.65 58.96 1buj s ILE 24 Cb -0.15 -3.26 -0.00 0.00 1.25 0.00 0.00 42.46 40.30 1buj s ILE 24 CO 0.02 -0.19 1.00 0.42 0.24 0.00 0.00 174.94 176.42 1buj s THR 25 N -2.26 3.85 0.22 8.37 -4.23 -1.24 -0.93 115.64 119.43 1buj s THR 25 Ca 0.41 0.36 -0.08 0.00 -1.18 0.00 0.00 61.69 61.20 1buj s THR 25 Cb -0.07 -3.56 0.19 0.00 1.34 0.00 0.00 72.50 70.40 1buj s THR 25 CO 0.27 -0.68 1.70 0.11 -0.54 0.00 0.00 174.62 175.49 1buj h LYS 26 N -0.37 0.27 -0.91 3.99 1.57 -1.95 -1.94 116.57 117.23 1buj h LYS 26 Ca -0.45 -0.02 0.05 0.00 -1.87 0.00 0.00 60.65 58.36 1buj h LYS 26 Cb 1.24 -0.06 -0.06 0.00 0.08 0.00 0.00 32.23 33.44 1buj h LYS 26 CO 0.62 0.18 0.59 0.77 -0.57 0.00 0.00 179.45 181.04 1buj h SER 27 N 0.27 0.95 -0.11 0.86 0.02 -1.98 0.11 113.55 113.66 1buj h SER 27 Ca 0.35 -0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 61.26 1buj h SER 27 Cb 0.55 -0.21 -0.00 0.00 0.14 0.00 0.00 62.40 62.88 1buj h SER 27 CO -0.44 0.63 -0.10 1.56 -1.14 0.00 0.00 176.83 177.34 1buj h GLN 28 N 1.09 0.26 -0.76 3.45 1.08 -1.74 -1.23 115.11 117.26 1buj h GLN 28 Ca 0.37 -0.13 -0.00 0.00 -1.45 0.00 0.00 58.65 57.44 1buj h GLN 28 Cb 0.10 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 27.49 1buj h GLN 28 CO -0.13 0.66 0.47 0.00 -0.95 0.00 0.00 178.83 178.89 1buj h ALA 29 N 0.60 0.97 -0.38 3.87 0.00 -0.91 -2.57 119.26 120.83 1buj h ALA 29 Ca 0.02 -0.08 -0.15 0.00 0.00 0.00 0.00 54.91 54.71 1buj h ALA 29 Cb 0.61 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 1buj h ALA 29 CO 0.03 0.42 -0.34 0.77 0.00 0.00 0.00 179.25 180.12 1buj h SER 30 N 1.03 0.93 -0.92 0.00 0.02 -0.70 -0.71 113.55 113.21 1buj h SER 30 Ca 0.27 -0.40 0.07 0.00 -0.84 0.00 0.00 61.79 60.89 1buj h SER 30 Cb -0.06 -0.26 -0.06 0.00 0.14 0.00 0.00 62.40 62.16 1buj h SER 30 CO -0.05 1.18 0.60 0.00 -1.14 0.00 0.00 176.83 177.41 1buj h ALA 31 N 0.87 1.50 0.00 3.77 0.00 -1.04 0.52 119.26 124.88 1buj h ALA 31 Ca 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1buj h ALA 31 Cb 0.92 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 18.43 1buj h ALA 31 CO 0.08 0.36 0.00 -0.07 0.00 0.00 0.00 179.25 179.62 1buj h LEU 32 N 1.05 0.00 0.00 0.00 3.38 -0.94 -3.46 115.31 115.34 1buj h LEU 32 Ca 0.40 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.37 1buj h LEU 32 Cb 0.20 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.95 1buj h LEU 32 CO -0.15 0.00 0.00 0.61 0.09 0.00 0.00 178.44 178.99 1buj n GLY 33 N 0.60 1.51 3.76 0.83 0.00 0.18 -4.96 105.19 107.12 1buj n GLY 33 Ca 0.03 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.66 1buj n GLY 33 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 1buj s TRP 34 N -2.00 2.66 0.02 1.61 -0.00 -0.37 -4.97 118.94 115.88 1buj s TRP 34 Ca 0.00 1.39 0.04 0.00 -0.00 0.00 0.00 56.10 57.54 1buj s TRP 34 Cb 0.00 -3.70 -0.02 0.00 -0.00 0.00 0.00 33.47 29.75 1buj s TRP 34 CO 0.00 -2.31 -0.13 0.08 -0.00 0.00 0.00 176.95 174.59 1buj s VAL 35 N -1.30 1.02 -1.51 5.86 1.01 -1.23 -4.35 120.40 119.90 1buj s VAL 35 Ca 0.61 -0.77 -0.08 0.00 0.00 0.00 0.00 61.98 61.74 1buj s VAL 35 Cb -0.38 -0.89 -0.01 0.00 0.00 0.00 0.00 36.38 35.10 1buj s VAL 35 CO 0.48 0.12 2.73 0.00 0.00 0.00 0.00 175.10 178.42 1buj n ALA 36 N 2.30 7.24 0.00 5.51 0.00 -1.26 -3.41 120.51 130.89 1buj n ALA 36 Ca -0.16 -3.75 0.00 0.00 0.00 0.00 0.00 53.44 49.53 1buj n ALA 36 Cb 0.55 -3.15 0.00 0.00 0.00 0.00 0.00 19.45 16.85 1buj n ALA 36 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1buj n SER 37 N 2.95 0.00 -4.07 0.00 7.64 -1.26 -5.01 113.62 113.86 1buj n SER 37 Ca 0.72 0.00 -0.24 0.00 1.01 0.00 0.00 58.87 60.36 1buj n SER 37 Cb 0.24 0.00 -0.16 0.00 -1.01 0.00 0.00 64.21 63.28 1buj n SER 37 CO 0.00 0.00 0.00 -0.75 -3.01 0.00 0.00 175.04 171.28 1buj s LYS 38 N 0.00 1.57 -0.04 1.43 2.47 -1.22 -4.95 119.74 119.00 1buj s LYS 38 Ca 0.00 -0.48 -0.03 0.00 -1.56 0.00 0.00 55.97 53.91 1buj s LYS 38 Cb 0.00 -1.36 0.01 0.00 -1.46 0.00 0.00 37.83 35.02 1buj s LYS 38 CO 0.00 0.15 0.05 0.41 0.16 0.00 0.00 175.35 176.12 1buj n GLY 39 N 3.38 -3.44 3.59 5.54 0.00 -1.26 -3.48 105.19 109.53 1buj n GLY 39 Ca -0.20 0.08 -0.30 0.00 0.00 0.00 0.00 46.02 45.61 1buj n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1buj s ASN 40 N -0.15 2.08 0.02 1.61 4.22 -1.26 -4.12 114.94 117.34 1buj s ASN 40 Ca -0.06 1.82 -0.28 0.00 -2.14 0.00 0.00 52.86 52.20 1buj s ASN 40 Cb 0.00 -2.42 -0.16 0.00 1.28 0.00 0.00 41.25 39.96 1buj s ASN 40 CO 0.17 -3.57 1.18 0.25 -2.04 0.00 0.00 177.10 173.09 1buj h LEU 41 N -2.19 -0.86 -1.99 3.54 5.85 -1.91 -3.01 115.31 114.74 1buj h LEU 41 Ca -0.52 0.03 0.22 0.00 0.84 0.00 0.00 57.88 58.45 1buj h LEU 41 Cb 1.30 0.22 -0.03 0.00 0.37 0.00 0.00 40.66 42.52 1buj h LEU 41 CO 0.47 -0.49 0.55 0.00 -0.34 0.00 0.00 178.44 178.63 1buj h ALA 42 N -1.28 2.68 -0.30 1.25 0.00 -1.89 0.36 119.26 120.09 1buj h ALA 42 Ca -0.10 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.78 1buj h ALA 42 Cb 0.78 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 1buj h ALA 42 CO 0.17 -0.94 0.19 1.49 0.00 0.00 0.00 179.25 180.16 1buj h GLU 43 N 0.00 0.40 0.10 0.00 4.22 -1.89 -2.84 114.58 114.57 1buj h GLU 43 Ca 0.35 -0.03 -0.33 0.00 0.08 0.00 0.00 59.36 59.43 1buj h GLU 43 Cb 1.46 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 30.60 1buj h GLU 43 CO -0.00 0.30 -1.81 0.28 -2.18 0.00 0.00 179.01 175.59 1buj h VAL 44 N 0.39 0.71 -2.71 0.32 2.07 -0.45 -3.43 116.25 113.14 1buj h VAL 44 Ca 0.11 -2.31 -0.60 0.00 0.82 0.00 0.00 66.70 64.72 1buj h VAL 44 Cb -0.01 2.45 -0.39 0.00 -1.52 0.00 0.00 31.29 31.82 1buj h VAL 44 CO -0.02 0.76 -0.82 0.00 0.02 0.00 0.00 177.57 177.51 1buj s ALA 45 N -2.51 1.69 0.48 1.67 0.00 0.14 -4.97 121.76 118.26 1buj s ALA 45 Ca -0.24 -2.41 -0.21 0.00 0.00 0.00 0.00 51.96 49.11 1buj s ALA 45 Cb 0.06 -1.74 -0.09 0.00 0.00 0.00 0.00 23.12 21.35 1buj s ALA 45 CO 0.73 -2.06 1.04 -1.25 0.00 0.00 0.00 175.76 174.22 1buj s PRO 46 N 0.39 3.83 0.00 0.00 0.04 -1.07 -4.18 135.00 134.01 1buj s PRO 46 Ca 0.22 1.37 0.00 0.00 0.04 0.00 0.00 61.00 62.63 1buj s PRO 46 Cb -0.16 -2.13 0.00 0.00 0.04 0.00 0.00 34.50 32.25 1buj s PRO 46 CO -0.06 -0.41 0.00 0.41 0.04 0.00 0.00 177.00 176.99 1buj n GLY 47 N -0.20 0.23 3.15 0.56 0.00 -1.26 -5.02 105.19 102.65 1buj n GLY 47 Ca 0.09 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.01 1buj n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1buj s LYS 48 N -1.00 0.79 0.27 1.61 3.01 -1.26 -4.91 119.74 118.26 1buj s LYS 48 Ca 0.00 -1.32 0.02 0.00 -1.01 0.00 0.00 55.97 53.66 1buj s LYS 48 Cb 0.00 -0.10 0.02 0.00 -1.01 0.00 0.00 37.83 36.74 1buj s LYS 48 CO 0.00 -0.05 0.13 0.43 0.51 0.00 0.00 175.35 176.37 1buj n SER 49 N -0.02 2.19 -4.80 2.83 7.64 -0.44 -4.84 113.62 116.20 1buj n SER 49 Ca -0.12 -2.03 -0.38 0.00 1.01 0.00 0.00 58.87 57.34 1buj n SER 49 Cb 0.61 0.05 -0.06 0.00 -1.01 0.00 0.00 64.21 63.80 1buj n SER 49 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 1buj s ILE 50 N -1.59 4.54 -0.09 0.44 -1.09 -1.26 -1.01 121.20 121.14 1buj s ILE 50 Ca 0.10 1.43 -0.33 0.00 -2.23 0.00 0.00 60.65 59.62 1buj s ILE 50 Cb -0.01 -3.98 0.14 0.00 -1.58 0.00 0.00 42.46 37.03 1buj s ILE 50 CO 0.06 0.44 1.36 -0.83 -1.23 0.00 0.00 174.94 174.74 1buj s GLY 51 N -1.29 -0.43 0.00 6.18 0.00 -0.11 -1.81 107.32 109.86 1buj s GLY 51 Ca 0.36 1.00 0.00 0.00 0.00 0.00 0.00 44.72 46.08 1buj s GLY 51 CO 0.23 0.23 0.00 0.61 0.00 0.00 0.00 173.10 174.16 1buj n GLY 52 N -0.42 0.66 4.00 0.20 0.00 -0.75 -3.60 105.19 105.28 1buj n GLY 52 Ca -0.07 -0.15 -0.18 0.00 0.00 0.00 0.00 46.02 45.62 1buj n GLY 52 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1buj s ASP 53 N -2.14 5.80 0.31 1.61 1.01 -1.21 -4.92 116.67 117.14 1buj s ASP 53 Ca 0.00 -0.31 -0.26 0.00 0.71 0.00 0.00 52.55 52.69 1buj s ASP 53 Cb 0.00 -0.92 -0.10 0.00 1.01 0.00 0.00 42.92 42.92 1buj s ASP 53 CO 0.00 -0.61 0.92 -0.69 0.21 0.00 0.00 175.17 175.00 1buj s VAL 54 N -2.27 4.23 -0.09 -1.27 1.01 -1.26 -0.73 120.40 120.01 1buj s VAL 54 Ca 0.51 1.80 -0.14 0.00 0.00 0.00 0.00 61.98 64.15 1buj s VAL 54 Cb -0.10 -4.02 -0.28 0.00 0.00 0.00 0.00 36.38 31.98 1buj s VAL 54 CO 0.32 0.18 0.57 0.15 0.00 0.00 0.00 175.10 176.32 1buj h PHE 55 N 3.28 0.51 -4.11 5.22 3.57 -1.73 -3.42 116.94 120.26 1buj h PHE 55 Ca -0.47 -0.37 0.00 0.00 3.53 0.00 0.00 57.97 60.66 1buj h PHE 55 Cb 1.19 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 39.90 1buj h PHE 55 CO 0.62 1.60 -0.79 0.43 -2.23 0.00 0.00 178.31 177.93 1buj n SER 56 N -3.82 -7.20 -4.71 0.41 7.64 -1.26 -4.86 113.62 99.81 1buj n SER 56 Ca -0.25 1.40 -0.42 0.00 1.01 0.00 0.00 58.87 60.60 1buj n SER 56 Cb 0.95 -4.23 -0.03 0.00 -1.01 0.00 0.00 64.21 59.89 1buj n SER 56 CO 0.00 0.00 0.00 0.21 -3.01 0.00 0.00 175.04 172.24 1buj s ASN 57 N -0.46 6.56 0.56 6.43 3.84 -1.26 -4.95 114.94 125.67 1buj s ASN 57 Ca -0.02 2.62 0.08 0.00 0.21 0.00 0.00 52.86 55.76 1buj s ASN 57 Cb 0.00 -2.59 0.07 0.00 -0.55 0.00 0.00 41.25 38.19 1buj s ASN 57 CO 0.05 -0.85 0.67 -0.13 -2.79 0.00 0.00 177.10 174.05 1buj s ARG 58 N 1.44 2.29 0.31 0.43 0.52 -1.26 -4.92 118.95 117.76 1buj s ARG 58 Ca 0.71 -1.75 0.02 0.00 -0.52 0.00 0.00 55.73 54.19 1buj s ARG 58 Cb -0.44 -2.48 0.57 0.00 0.52 0.00 0.00 34.95 33.11 1buj s ARG 58 CO 0.32 -0.79 1.91 1.49 0.02 0.00 0.00 175.30 178.26 1buj h GLU 59 N 0.35 0.95 -0.82 3.54 4.22 -1.97 -1.24 114.58 119.61 1buj h GLU 59 Ca -0.32 -0.06 0.10 0.00 0.08 0.00 0.00 59.36 59.16 1buj h GLU 59 Cb 1.29 -0.22 -0.07 0.00 0.50 0.00 0.00 28.75 30.25 1buj h GLU 59 CO 0.46 0.63 0.47 0.78 -2.18 0.00 0.00 179.01 179.16 1buj h GLY 60 N 0.98 1.27 -3.90 1.92 0.00 -1.89 -3.47 103.07 97.98 1buj h GLY 60 Ca 0.38 -0.31 0.00 0.00 0.00 0.00 0.00 47.33 47.41 1buj h GLY 60 CO -0.14 0.12 -0.71 -2.13 0.00 0.00 0.00 176.54 173.68 1buj n ARG 61 N -4.75 -2.05 -2.74 4.80 0.63 -0.47 -5.03 116.66 107.06 1buj n ARG 61 Ca 0.14 1.82 -0.31 0.00 -0.92 0.00 0.00 57.85 58.58 1buj n ARG 61 Cb 0.28 -2.86 -0.03 0.00 0.45 0.00 0.00 32.46 30.30 1buj n ARG 61 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 1buj s LEU 62 N -0.34 3.78 0.00 6.15 1.43 -1.26 -5.00 118.68 123.44 1buj s LEU 62 Ca -0.12 1.25 0.00 0.00 -1.03 0.00 0.00 54.13 54.23 1buj s LEU 62 Cb 0.01 -4.15 0.00 0.00 0.03 0.00 0.00 46.19 42.08 1buj s LEU 62 CO 0.36 -0.45 0.00 -0.81 0.23 0.00 0.00 176.35 175.68 1buj n PRO 63 N -1.36 0.48 -3.72 1.29 -0.04 -1.26 -4.96 135.00 125.43 1buj n PRO 63 Ca 0.03 0.00 -0.10 0.00 -0.04 0.00 0.00 63.50 63.40 1buj n PRO 63 Cb 0.54 0.00 -0.05 0.00 -0.04 0.00 0.00 33.50 33.95 1buj n PRO 63 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1buj s SER 64 N -1.25 -0.17 -0.40 3.54 0.15 -1.26 -5.02 113.70 109.28 1buj s SER 64 Ca 0.00 -0.46 0.05 0.00 0.70 0.00 0.00 55.95 56.24 1buj s SER 64 Cb 0.00 0.48 0.17 0.00 -1.71 0.00 0.00 66.02 64.96 1buj s SER 64 CO 0.00 -0.89 0.50 0.00 1.20 0.00 0.00 173.24 174.05 1buj s ALA 65 N -3.85 -1.17 -0.84 5.45 0.00 -1.26 -4.99 121.76 115.11 1buj s ALA 65 Ca 0.06 -0.61 -0.03 0.00 0.00 0.00 0.00 51.96 51.38 1buj s ALA 65 Cb 0.02 -2.34 -0.01 0.00 0.00 0.00 0.00 23.12 20.79 1buj s ALA 65 CO -0.08 -2.18 0.73 0.45 0.00 0.00 0.00 175.76 174.69 1buj n SER 66 N 4.06 -6.99 0.00 0.00 2.88 -1.26 -4.79 113.62 107.52 1buj n SER 66 Ca 0.13 -0.39 0.00 0.00 -1.33 0.00 0.00 58.87 57.28 1buj n SER 66 Cb 0.51 -4.65 0.00 0.00 -0.75 0.00 0.00 64.21 59.32 1buj n SER 66 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1buj n GLY 67 N -1.65 -1.02 2.87 0.46 0.00 -1.26 -4.70 105.19 99.90 1buj n GLY 67 Ca -0.06 0.22 -0.42 0.00 0.00 0.00 0.00 46.02 45.76 1buj n GLY 67 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 1buj n ARG 68 N 0.00 3.13 -3.82 1.61 0.63 -1.26 -3.93 116.66 113.02 1buj n ARG 68 Ca 0.00 -2.99 -0.12 0.00 -0.92 0.00 0.00 57.85 53.82 1buj n ARG 68 Cb 0.00 -3.19 -0.11 0.00 0.45 0.00 0.00 32.46 29.61 1buj n ARG 68 CO 0.00 0.00 0.00 0.99 -2.51 0.00 0.00 177.63 176.11 1buj s THR 69 N 2.39 0.04 0.02 5.15 2.01 -1.26 -5.06 115.64 118.93 1buj s THR 69 Ca 0.45 -0.34 0.05 0.00 0.31 0.00 0.00 61.69 62.16 1buj s THR 69 Cb 0.11 -0.40 -0.02 0.00 0.01 0.00 0.00 72.50 72.21 1buj s THR 69 CO -0.04 -0.19 -0.16 0.26 -0.69 0.00 0.00 174.62 173.80 1buj s TRP 70 N -0.69 1.42 0.00 4.92 0.52 -1.26 -1.78 118.94 122.08 1buj s TRP 70 Ca -0.08 -0.32 0.01 0.00 0.02 0.00 0.00 56.10 55.73 1buj s TRP 70 Cb -0.04 -0.87 -0.01 0.00 -1.15 0.00 0.00 33.47 31.40 1buj s TRP 70 CO 0.01 0.03 -0.04 1.03 0.02 0.00 0.00 176.95 178.00 1buj s ARG 71 N -0.85 0.34 0.27 4.98 0.52 -0.58 -2.11 118.95 121.52 1buj s ARG 71 Ca 0.05 -0.21 0.08 0.00 -0.52 0.00 0.00 55.73 55.12 1buj s ARG 71 Cb -0.07 -0.29 -0.04 0.00 0.52 0.00 0.00 34.95 35.07 1buj s ARG 71 CO 0.01 0.08 0.15 -1.83 0.02 0.00 0.00 175.30 173.72 1buj s GLU 72 N -0.28 2.67 -0.01 3.54 4.04 0.09 -1.31 118.70 127.44 1buj s GLU 72 Ca -0.00 -1.23 -0.29 0.00 0.04 0.00 0.00 54.97 53.48 1buj s GLU 72 Cb -0.03 -2.40 0.07 0.00 0.02 0.00 0.00 34.13 31.79 1buj s GLU 72 CO -0.00 0.33 0.67 0.00 -1.84 0.00 0.00 175.26 174.42 1buj s ALA 73 N -2.24 -1.74 0.45 -0.84 0.00 -0.32 -1.81 121.76 115.26 1buj s ALA 73 Ca 0.34 1.16 -0.21 0.00 0.00 0.00 0.00 51.96 53.26 1buj s ALA 73 Cb -0.07 0.16 -0.10 0.00 0.00 0.00 0.00 23.12 23.11 1buj s ALA 73 CO 0.23 -0.45 0.98 -0.51 0.00 0.00 0.00 175.76 176.02 1buj s ASP 74 N -1.50 6.73 -0.05 0.00 1.01 -0.75 -1.04 116.67 121.07 1buj s ASP 74 Ca -0.08 1.77 0.06 0.00 0.71 0.00 0.00 52.55 55.01 1buj s ASP 74 Cb -0.00 -2.55 -0.02 0.00 1.01 0.00 0.00 42.92 41.36 1buj s ASP 74 CO 0.05 -0.51 -0.23 -0.63 0.21 0.00 0.00 175.17 174.07 1buj s ILE 75 N -2.11 2.31 0.00 0.77 -1.09 -0.70 -4.70 121.20 115.67 1buj s ILE 75 Ca 0.64 -0.99 0.00 0.00 -2.23 0.00 0.00 60.65 58.07 1buj s ILE 75 Cb -0.11 -1.85 0.00 0.00 -1.58 0.00 0.00 42.46 38.92 1buj s ILE 75 CO 0.15 0.57 0.00 0.59 -1.23 0.00 0.00 174.94 175.03 1buj n ASN 76 N 2.70 0.00 -2.93 3.58 5.03 -0.60 -4.71 115.26 118.32 1buj n ASN 76 Ca -0.17 0.00 -0.07 0.00 0.87 0.00 0.00 54.58 55.21 1buj n ASN 76 Cb 0.52 0.00 0.01 0.00 -1.02 0.00 0.00 39.78 39.29 1buj n ASN 76 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43 1buj n TYR 77 N 0.00 -3.04 -0.08 3.10 9.36 -1.26 -4.98 117.16 120.26 1buj n TYR 77 Ca 0.00 1.30 -0.12 0.00 3.32 0.00 0.00 57.90 62.40 1buj n TYR 77 Cb 0.00 -3.27 -0.07 0.00 -0.63 0.00 0.00 39.34 35.37 1buj n TYR 77 CO 0.00 0.00 0.00 0.28 0.22 0.00 0.00 176.86 177.36 1buj n VAL 78 N 0.40 0.94 -0.60 2.97 0.31 -1.26 -5.02 118.33 116.07 1buj n VAL 78 Ca 0.02 -0.35 -0.28 0.00 -0.01 0.00 0.00 64.34 63.72 1buj n VAL 78 Cb 0.30 -1.13 0.24 0.00 -0.91 0.00 0.00 33.84 32.35 1buj n VAL 78 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 1buj s SER 79 N -5.66 1.13 0.00 4.52 1.04 -1.26 -5.03 113.70 108.44 1buj s SER 79 Ca -0.22 1.51 0.00 0.00 0.48 0.00 0.00 55.95 57.72 1buj s SER 79 Cb 0.06 -2.28 0.00 0.00 0.10 0.00 0.00 66.02 63.90 1buj s SER 79 CO 0.37 -4.11 0.00 0.61 0.98 0.00 0.00 173.24 171.09 1buj n GLY 80 N 0.63 -0.23 3.19 7.32 0.00 -1.26 -4.89 105.19 109.94 1buj n GLY 80 Ca 0.03 -0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.79 1buj n GLY 80 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1buj n PHE 81 N 0.00 -2.84 -1.65 1.61 3.72 -1.26 -4.61 117.46 112.43 1buj n PHE 81 Ca 0.00 -0.40 -0.48 0.00 -0.05 0.00 0.00 57.45 56.52 1buj n PHE 81 Cb 0.00 -1.42 -0.05 0.00 -0.94 0.00 0.00 39.48 37.08 1buj n PHE 81 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1buj n ARG 82 N -4.11 1.92 -2.57 -1.08 5.12 -1.26 -4.90 116.66 109.76 1buj n ARG 82 Ca 0.09 0.69 -0.26 0.00 -1.93 0.00 0.00 57.85 56.44 1buj n ARG 82 Cb 0.51 -2.44 0.02 0.00 -1.16 0.00 0.00 32.46 29.40 1buj n ARG 82 CO 0.00 0.00 0.00 0.54 -1.93 0.00 0.00 177.63 176.24 1buj s ASN 83 N 1.19 5.71 0.05 0.55 4.22 -1.26 -5.00 114.94 120.40 1buj s ASN 83 Ca 0.82 0.62 0.04 0.00 -2.14 0.00 0.00 52.86 52.19 1buj s ASN 83 Cb -0.75 -1.70 -0.24 0.00 1.28 0.00 0.00 41.25 39.84 1buj s ASN 83 CO 0.42 -0.93 1.03 0.00 -2.04 0.00 0.00 177.10 175.58 1buj h ALA 84 N 0.01 0.37 -1.68 3.54 0.00 -1.91 -3.44 119.26 116.16 1buj h ALA 84 Ca -0.46 -1.06 -0.55 0.00 0.00 0.00 0.00 54.91 52.84 1buj h ALA 84 Cb 1.25 0.10 -0.04 0.00 0.00 0.00 0.00 17.79 19.10 1buj h ALA 84 CO 0.60 1.24 1.21 -0.51 0.00 0.00 0.00 179.25 181.79 1buj s ASP 85 N -6.73 5.87 0.07 0.00 1.11 -1.26 -3.82 116.67 111.92 1buj s ASP 85 Ca -0.04 0.69 0.00 0.00 0.18 0.00 0.00 52.55 53.39 1buj s ASP 85 Cb 0.08 -2.53 -0.04 0.00 1.07 0.00 0.00 42.92 41.50 1buj s ASP 85 CO 0.84 -1.83 -0.05 -0.13 1.18 0.00 0.00 175.17 175.18 1buj s ARG 86 N 5.85 0.71 -0.04 8.23 0.52 0.03 -1.73 118.95 132.52 1buj s ARG 86 Ca 0.66 -1.27 0.05 0.00 -0.52 0.00 0.00 55.73 54.64 1buj s ARG 86 Cb -0.15 0.03 -0.00 0.00 0.52 0.00 0.00 34.95 35.34 1buj s ARG 86 CO 0.28 -0.07 -0.18 -1.17 0.02 0.00 0.00 175.30 174.18 1buj s LEU 87 N -2.98 1.94 -0.09 2.53 0.20 -0.21 -1.62 118.68 118.45 1buj s LEU 87 Ca 0.09 -0.36 0.02 0.00 0.69 0.00 0.00 54.13 54.57 1buj s LEU 87 Cb 0.07 -1.00 0.01 0.00 -0.43 0.00 0.00 46.19 44.84 1buj s LEU 87 CO -0.08 0.17 -0.15 -0.69 -0.29 0.00 0.00 176.35 175.31 1buj s VAL 88 N -0.02 1.41 0.02 1.68 1.01 -0.17 -1.18 120.40 123.14 1buj s VAL 88 Ca -0.03 -0.61 0.04 0.00 0.00 0.00 0.00 61.98 61.39 1buj s VAL 88 Cb -0.11 -1.28 -0.02 0.00 0.00 0.00 0.00 36.38 34.97 1buj s VAL 88 CO 0.02 0.42 -0.14 -0.72 0.00 0.00 0.00 175.10 174.68 1buj s TYR 89 N 0.84 1.20 0.66 5.22 1.13 -0.43 -1.67 117.35 124.29 1buj s TYR 89 Ca -0.10 -0.30 -0.01 0.00 -1.41 0.00 0.00 57.07 55.26 1buj s TYR 89 Cb -0.15 -0.74 0.09 0.00 -1.10 0.00 0.00 41.96 40.06 1buj s TYR 89 CO 0.01 0.01 0.92 -1.54 -2.51 0.00 0.00 175.55 172.44 1buj s SER 90 N -0.78 4.72 0.24 -0.18 1.04 -0.40 -1.53 113.70 116.82 1buj s SER 90 Ca 0.03 -0.15 0.02 0.00 0.48 0.00 0.00 55.95 56.33 1buj s SER 90 Cb -0.07 -0.44 0.28 0.00 0.10 0.00 0.00 66.02 65.90 1buj s SER 90 CO 0.00 -1.58 1.61 0.28 0.98 0.00 0.00 173.24 174.53 1buj h SER 91 N -0.32 0.43 -0.49 7.02 0.02 -1.47 -2.11 113.55 116.64 1buj h SER 91 Ca -0.39 -0.20 0.00 0.00 -0.84 0.00 0.00 61.79 60.35 1buj h SER 91 Cb 1.28 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 63.70 1buj h SER 91 CO 0.47 0.84 0.00 -0.90 -1.14 0.00 0.00 176.83 176.09 1buj n ASP 92 N -3.99 3.17 -2.15 3.07 5.75 -1.26 -4.92 116.55 116.22 1buj n ASP 92 Ca -0.02 -2.17 -0.08 0.00 -0.01 0.00 0.00 54.79 52.51 1buj n ASP 92 Cb 0.54 -0.42 0.04 0.00 -1.03 0.00 0.00 41.12 40.25 1buj n ASP 92 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1buj n TRP 93 N 0.86 -1.03 -3.45 2.11 7.02 -0.79 -5.02 117.44 117.14 1buj n TRP 93 Ca 0.18 0.43 -0.38 0.00 -1.02 0.00 0.00 57.50 56.71 1buj n TRP 93 Cb 0.56 -3.40 -0.08 0.00 -2.42 0.00 0.00 31.31 25.97 1buj n TRP 93 CO 0.00 0.00 0.00 -0.51 -2.02 0.00 0.00 177.69 175.16 1buj s LEU 94 N -4.02 4.13 -0.11 -0.99 1.43 -1.26 -4.89 118.68 112.97 1buj s LEU 94 Ca 0.03 0.38 0.02 0.00 -1.03 0.00 0.00 54.13 53.53 1buj s LEU 94 Cb -0.00 -2.40 -0.01 0.00 0.03 0.00 0.00 46.19 43.80 1buj s LEU 94 CO 0.34 -0.06 -0.16 -0.63 0.23 0.00 0.00 176.35 176.07 1buj s ILE 95 N 1.37 2.83 0.02 -0.59 1.01 -1.26 -1.27 121.20 123.30 1buj s ILE 95 Ca 0.16 -0.76 -0.02 0.00 0.00 0.00 0.00 60.65 60.03 1buj s ILE 95 Cb -0.15 -2.15 -0.02 0.00 0.01 0.00 0.00 42.46 40.16 1buj s ILE 95 CO 0.07 0.54 0.02 -0.31 0.00 0.00 0.00 174.94 175.27 1buj s TYR 96 N 0.12 0.23 0.31 3.97 1.51 -0.67 -2.98 117.35 119.84 1buj s TYR 96 Ca -0.08 -0.49 0.11 0.00 -1.01 0.00 0.00 57.07 55.60 1buj s TYR 96 Cb -0.15 -0.17 -0.06 0.00 -0.11 0.00 0.00 41.96 41.47 1buj s TYR 96 CO 0.05 -0.25 -0.15 -1.59 -1.11 0.00 0.00 175.55 172.50 1buj s LYS 97 N -1.78 1.73 -0.23 -0.62 0.00 -0.37 -1.00 119.74 117.48 1buj s LYS 97 Ca -0.13 -1.84 -0.14 0.00 0.00 0.00 0.00 55.97 53.87 1buj s LYS 97 Cb -0.07 -1.73 0.07 0.00 0.00 0.00 0.00 37.83 36.10 1buj s LYS 97 CO -0.02 0.25 0.56 -0.08 0.00 0.00 0.00 175.35 176.06 1buj s THR 98 N -2.56 -0.01 -1.99 3.79 -1.32 -0.64 -1.58 115.64 111.32 1buj s THR 98 Ca 0.31 0.04 0.23 0.00 -1.21 0.00 0.00 61.69 61.06 1buj s THR 98 Cb -0.02 -0.82 0.02 0.00 -1.51 0.00 0.00 72.50 70.18 1buj s THR 98 CO 0.16 0.02 1.14 0.35 -2.21 0.00 0.00 174.62 174.07 1buj n THR 99 N 4.14 0.00 -1.53 5.08 -2.24 -1.26 -0.79 114.28 117.68 1buj n THR 99 Ca -0.21 -0.24 -0.03 0.00 -2.27 0.00 0.00 64.05 61.30 1buj n THR 99 Cb 0.57 1.16 0.19 0.00 -2.10 0.00 0.00 70.33 70.15 1buj n THR 99 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1buj n ASP 100 N -0.11 2.40 -2.34 3.42 5.68 -1.26 -4.33 116.55 120.01 1buj n ASP 100 Ca 0.09 -3.83 -0.09 0.00 -0.50 0.00 0.00 54.79 50.46 1buj n ASP 100 Cb 0.45 -0.60 0.05 0.00 -1.14 0.00 0.00 41.12 39.88 1buj n ASP 100 CO 0.00 0.00 0.00 1.57 -1.33 0.00 0.00 177.20 177.44 1buj n HIS 101 N -1.10 -1.22 -3.89 2.11 -0.00 -1.25 -2.59 115.22 107.28 1buj n HIS 101 Ca 0.30 0.50 -0.23 0.00 -0.00 0.00 0.00 57.72 58.29 1buj n HIS 101 Cb 0.92 -3.62 0.01 0.00 -0.00 0.00 0.00 29.99 27.30 1buj n HIS 101 CO 0.00 0.00 0.00 2.48 -0.00 0.00 0.00 176.34 178.82 1buj n TYR 102 N -2.65 -0.64 -0.12 1.57 4.11 -1.26 -4.83 117.16 113.33 1buj n TYR 102 Ca -0.13 0.03 -0.23 0.00 -0.00 0.00 0.00 57.90 57.56 1buj n TYR 102 Cb 0.59 -1.31 -0.08 0.00 -0.00 0.00 0.00 39.34 38.54 1buj n TYR 102 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.86 176.86 1buj n ALA 103 N -2.91 1.11 -2.55 -3.48 0.00 -1.07 -4.86 120.51 106.76 1buj n ALA 103 Ca -0.06 -1.01 -0.25 0.00 0.00 0.00 0.00 53.44 52.13 1buj n ALA 103 Cb 0.27 0.11 -0.11 0.00 0.00 0.00 0.00 19.45 19.72 1buj n ALA 103 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1buj s THR 104 N -2.63 1.54 0.11 0.00 -4.23 -1.26 -4.76 115.64 104.40 1buj s THR 104 Ca -0.35 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 58.14 1buj s THR 104 Cb 0.11 -2.84 -0.04 0.00 1.34 0.00 0.00 72.50 71.07 1buj s THR 104 CO 0.47 0.00 0.04 -0.36 -0.54 0.00 0.00 174.62 174.22 1buj s PHE 105 N -3.01 0.75 -0.01 3.99 0.08 -1.26 -4.67 117.98 113.85 1buj s PHE 105 Ca 0.34 -1.17 0.00 0.00 0.12 0.00 0.00 56.93 56.22 1buj s PHE 105 Cb 0.09 -0.44 0.01 0.00 -0.57 0.00 0.00 43.02 42.11 1buj s PHE 105 CO 0.16 -0.48 -0.00 0.99 -0.10 0.00 0.00 175.22 175.79 1buj s THR 106 N -4.01 0.10 0.02 0.64 2.01 -0.61 -4.96 115.64 108.82 1buj s THR 106 Ca 0.19 0.04 -0.30 0.00 0.31 0.00 0.00 61.69 61.93 1buj s THR 106 Cb 0.08 -0.16 -0.04 0.00 0.01 0.00 0.00 72.50 72.39 1buj s THR 106 CO -0.02 0.08 1.08 -0.60 -0.69 0.00 0.00 174.62 174.47 1buj s ARG 107 N 0.55 4.49 -0.19 4.92 3.52 -1.26 -1.23 118.95 129.74 1buj s ARG 107 Ca -0.05 1.57 0.03 0.00 -0.13 0.00 0.00 55.73 57.15 1buj s ARG 107 Cb -0.08 -3.42 -0.13 0.00 -1.56 0.00 0.00 34.95 29.76 1buj s ARG 107 CO -0.01 -0.16 -0.15 0.44 -0.81 0.00 0.00 175.30 174.61 1buj n ILE 108 N 3.97 1.11 0.00 4.11 -6.64 -1.16 -4.97 119.36 115.78 1buj n ILE 108 Ca 0.07 -0.45 0.00 0.00 -1.77 0.00 0.00 62.75 60.61 1buj n ILE 108 Cb 0.49 -1.13 0.00 0.00 -1.44 0.00 0.00 39.64 37.56 1buj n ILE 108 CO 0.00 0.00 0.00 -2.11 -1.77 0.00 0.00 176.55 172.67