#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 4.61 -0.26 0.00 1.01 -1.26 -5.02 120.40 119.48 1buj s VAL 2 Ca 0.00 1.92 -0.20 0.00 0.00 0.00 0.00 61.98 63.70 1buj s VAL 2 Cb 0.00 -4.25 -0.02 0.00 0.00 0.00 0.00 36.38 32.11 1buj s VAL 2 CO 0.00 0.32 0.62 -0.63 0.00 0.00 0.00 175.10 175.41 1buj s ILE 3 N 0.07 4.98 -0.25 2.22 -1.09 -1.26 -4.86 121.20 121.02 1buj s ILE 3 Ca 0.44 1.09 0.10 0.00 -2.23 0.00 0.00 60.65 60.06 1buj s ILE 3 Cb -0.22 -3.93 0.31 0.00 -1.58 0.00 0.00 42.46 37.03 1buj s ILE 3 CO 0.27 0.01 1.39 -0.46 -1.23 0.00 0.00 174.94 174.93 1buj n ASN 4 N 5.72 -1.23 -4.61 3.58 6.94 -1.26 -4.86 115.26 119.54 1buj n ASN 4 Ca -0.01 -2.16 -0.27 0.00 -0.02 0.00 0.00 54.58 52.13 1buj n ASN 4 Cb 0.49 0.55 -0.10 0.00 -2.36 0.00 0.00 39.78 38.35 1buj n ASN 4 CO 0.00 0.00 0.00 0.42 -1.03 0.00 0.00 177.26 176.65 1buj s THR 5 N -0.02 2.12 0.09 5.53 -4.23 -1.26 -1.07 115.64 116.79 1buj s THR 5 Ca 0.07 -2.03 -0.21 0.00 -1.18 0.00 0.00 61.69 58.34 1buj s THR 5 Cb 0.33 -2.89 -0.10 0.00 1.34 0.00 0.00 72.50 71.17 1buj s THR 5 CO -0.09 -0.06 1.65 -0.26 -0.54 0.00 0.00 174.62 175.31 1buj h PHE 6 N 1.82 0.22 -0.05 3.99 0.04 -1.97 -0.36 116.94 120.63 1buj h PHE 6 Ca -0.43 -0.01 -0.22 0.00 2.80 0.00 0.00 57.97 60.10 1buj h PHE 6 Cb 1.24 -0.07 0.01 0.00 2.20 0.00 0.00 35.95 39.33 1buj h PHE 6 CO 0.73 0.27 -0.88 -0.44 -0.60 0.00 0.00 178.31 177.39 1buj h ASP 7 N 0.11 0.69 -0.12 2.17 5.19 -1.98 -2.75 116.42 119.72 1buj h ASP 7 Ca 0.05 -0.50 -0.03 0.00 -0.62 0.00 0.00 57.03 55.93 1buj h ASP 7 Cb 0.13 -0.21 -0.00 0.00 0.18 0.00 0.00 39.33 39.43 1buj h ASP 7 CO -0.01 1.29 -0.03 1.23 -3.12 0.00 0.00 179.24 178.60 1buj h GLY 8 N 0.94 0.26 1.07 2.75 0.00 -1.93 -1.25 103.07 104.91 1buj h GLY 8 Ca -0.07 -0.22 -0.12 0.00 0.00 0.00 0.00 47.33 46.93 1buj h GLY 8 CO 0.16 0.20 -0.15 -2.08 0.00 0.00 0.00 176.54 174.67 1buj h VAL 9 N -0.07 1.27 -1.00 4.60 2.07 -1.18 -2.63 116.25 119.31 1buj h VAL 9 Ca 0.03 -1.30 0.10 0.00 0.82 0.00 0.00 66.70 66.36 1buj h VAL 9 Cb 0.45 1.10 -0.08 0.00 -1.52 0.00 0.00 31.29 31.24 1buj h VAL 9 CO 0.01 0.45 0.63 0.00 0.02 0.00 0.00 177.57 178.68 1buj h ALA 10 N 0.88 1.46 -0.14 1.67 0.00 -1.32 -1.15 119.26 120.67 1buj h ALA 10 Ca 0.12 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.03 1buj h ALA 10 Cb 0.72 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.27 1buj h ALA 10 CO 0.05 0.28 0.05 -0.44 0.00 0.00 0.00 179.25 179.20 1buj h ASP 11 N 1.04 0.20 -0.43 0.00 5.19 -0.91 -2.45 116.42 119.07 1buj h ASP 11 Ca 0.47 -0.18 -0.04 0.00 -0.62 0.00 0.00 57.03 56.66 1buj h ASP 11 Cb 0.39 -0.05 -0.02 0.00 0.18 0.00 0.00 39.33 39.83 1buj h ASP 11 CO -0.24 0.33 0.12 1.88 -3.12 0.00 0.00 179.24 178.21 1buj h TYR 12 N 0.06 0.76 0.77 4.55 -1.99 -0.94 0.21 116.97 120.39 1buj h TYR 12 Ca 0.05 -0.06 -0.03 0.00 2.00 0.00 0.00 58.73 60.68 1buj h TYR 12 Cb 0.19 -0.23 -0.00 0.00 2.00 0.00 0.00 36.73 38.69 1buj h TYR 12 CO -0.01 0.64 -0.49 -0.07 -0.00 0.00 0.00 178.16 178.24 1buj h LEU 13 N 0.72 -1.24 -0.92 3.88 3.38 -1.14 -0.34 115.31 119.65 1buj h LEU 13 Ca 0.16 0.07 0.11 0.00 0.09 0.00 0.00 57.88 58.31 1buj h LEU 13 Cb 0.26 0.36 -0.08 0.00 0.09 0.00 0.00 40.66 41.30 1buj h LEU 13 CO -0.00 -0.74 0.55 0.40 0.09 0.00 0.00 178.44 178.74 1buj h ILE 14 N -1.18 0.90 0.12 1.22 1.08 -0.90 0.22 117.51 118.97 1buj h ILE 14 Ca -0.10 -0.30 -0.01 0.00 -0.39 0.00 0.00 64.86 64.06 1buj h ILE 14 Cb 0.95 -0.06 0.00 0.00 -3.07 0.00 0.00 36.82 34.64 1buj h ILE 14 CO 0.10 0.16 -0.06 -0.09 -0.69 0.00 0.00 178.15 177.57 1buj h ARG 15 N 0.89 -0.16 -0.00 2.37 2.43 -0.84 -3.37 114.38 115.70 1buj h ARG 15 Ca 0.45 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.63 1buj h ARG 15 Cb 0.45 0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.03 1buj h ARG 15 CO -0.27 -0.10 -0.48 0.66 -1.51 0.00 0.00 179.97 178.27 1buj n TYR 16 N -3.32 0.00 -3.40 2.20 4.01 -0.15 -4.92 117.16 111.58 1buj n TYR 16 Ca -0.02 0.00 -0.20 0.00 -0.16 0.00 0.00 57.90 57.52 1buj n TYR 16 Cb 0.06 -0.20 0.07 0.00 -0.31 0.00 0.00 39.34 38.96 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 -1.29 -6.55 -3.78 -0.72 4.76 0.77 -5.00 118.16 106.34 1buj n LYS 17 Ca 0.07 0.69 -0.05 0.00 -2.87 0.00 0.00 58.31 56.15 1buj n LYS 17 Cb 0.34 -5.30 -0.02 0.00 -1.84 0.00 0.00 35.03 28.21 1buj n LYS 17 CO 0.00 0.00 0.00 -0.98 -1.37 0.00 0.00 177.40 175.05 1buj s ARG 18 N -6.04 1.40 1.01 1.97 1.70 -1.24 -5.04 118.95 112.71 1buj s ARG 18 Ca 0.46 -0.76 -0.12 0.00 -0.47 0.00 0.00 55.73 54.84 1buj s ARG 18 Cb -0.20 0.48 0.19 0.00 -0.57 0.00 0.00 34.95 34.86 1buj s ARG 18 CO 0.60 -0.64 1.08 -0.51 -1.08 0.00 0.00 175.30 174.75 1buj s LEU 19 N -2.92 1.75 0.94 -1.89 1.43 -1.26 -3.25 118.68 113.49 1buj s LEU 19 Ca 0.11 1.56 -0.13 0.00 -1.03 0.00 0.00 54.13 54.64 1buj s LEU 19 Cb -0.03 -3.76 0.16 0.00 0.03 0.00 0.00 46.19 42.59 1buj s LEU 19 CO 0.03 -3.33 1.15 -2.16 0.23 0.00 0.00 176.35 172.27 1buj s PRO 20 N -4.73 0.87 0.00 1.29 0.04 -1.26 -4.94 135.00 126.27 1buj s PRO 20 Ca 0.66 0.19 0.25 0.00 0.04 0.00 0.00 61.00 62.14 1buj s PRO 20 Cb -0.21 -1.82 1.08 0.00 0.04 0.00 0.00 34.50 33.59 1buj s PRO 20 CO 0.60 -2.36 1.74 -3.47 0.04 0.00 0.00 177.00 173.55 1buj n ASP 21 N -3.86 1.20 -0.62 6.66 2.03 -1.26 -3.43 116.55 117.27 1buj n ASP 21 Ca 0.08 -1.49 0.05 0.00 0.52 0.00 0.00 54.79 53.95 1buj n ASP 21 Cb 0.59 -0.03 0.15 0.00 -0.72 0.00 0.00 41.12 41.10 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 -0.04 1.79 -4.07 1.67 6.94 -1.26 -4.67 115.26 115.63 1buj n ASN 22 Ca 0.18 -2.01 -0.29 0.00 -0.02 0.00 0.00 54.58 52.44 1buj n ASN 22 Cb 0.28 -0.23 -0.17 0.00 -2.36 0.00 0.00 39.78 37.31 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 -1.57 2.09 0.34 -2.53 2.02 -1.22 -0.85 117.35 115.63 1buj s TYR 23 Ca 0.22 -1.02 0.07 0.00 -0.37 0.00 0.00 57.07 55.97 1buj s TYR 23 Cb 0.12 -1.50 -0.02 0.00 -0.40 0.00 0.00 41.96 40.16 1buj s TYR 23 CO 0.15 -0.52 0.35 0.96 -1.57 0.00 0.00 175.55 174.92 1buj s ILE 24 N 1.02 3.70 0.61 2.71 -4.36 -0.47 -4.74 121.20 119.67 1buj s ILE 24 Ca -0.05 -1.25 -0.08 0.00 -0.26 0.00 0.00 60.65 59.01 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 -0.03 -0.17 0.96 0.42 0.24 0.00 0.00 174.94 176.36 1buj s THR 25 N -2.26 3.95 0.25 8.37 -4.23 -1.23 -0.80 115.64 119.68 1buj s THR 25 Ca 0.42 0.29 -0.03 0.00 -1.18 0.00 0.00 61.69 61.19 1buj s THR 25 Cb -0.07 -3.58 0.23 0.00 1.34 0.00 0.00 72.50 70.42 1buj s THR 25 CO 0.28 -0.67 1.80 0.11 -0.54 0.00 0.00 174.62 175.61 1buj h LYS 26 N -0.27 0.76 -0.90 3.99 1.57 -1.96 -1.97 116.57 117.79 1buj h LYS 26 Ca -0.45 -0.05 0.03 0.00 -1.87 0.00 0.00 60.65 58.31 1buj h LYS 26 Cb 1.24 -0.17 -0.05 0.00 0.08 0.00 0.00 32.23 33.33 1buj h LYS 26 CO 0.62 0.50 0.59 0.77 -0.57 0.00 0.00 179.45 181.36 1buj h SER 27 N 0.78 0.99 -0.04 0.86 0.02 -1.98 0.65 113.55 114.83 1buj h SER 27 Ca 0.42 -0.01 -0.01 0.00 -0.84 0.00 0.00 61.79 61.35 1buj h SER 27 Cb 0.44 -0.23 -0.00 0.00 0.14 0.00 0.00 62.40 62.75 1buj h SER 27 CO -0.27 0.69 -0.00 1.56 -1.14 0.00 0.00 176.83 177.67 1buj h GLN 28 N 1.16 0.07 -0.71 3.45 1.08 -1.75 -1.19 115.11 117.23 1buj h GLN 28 Ca 0.35 -0.02 0.03 0.00 -1.45 0.00 0.00 58.65 57.56 1buj h GLN 28 Cb -0.04 -0.01 -0.05 0.00 -0.05 0.00 0.00 27.48 27.34 1buj h GLN 28 CO -0.10 0.38 0.44 0.00 -0.95 0.00 0.00 178.83 178.59 1buj h ALA 29 N 0.69 0.93 -0.57 3.87 0.00 -1.06 -2.46 119.26 120.66 1buj h ALA 29 Ca 0.01 -0.02 -0.11 0.00 0.00 0.00 0.00 54.91 54.79 1buj h ALA 29 Cb 0.35 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 1buj h ALA 29 CO 0.00 0.21 -0.06 0.77 0.00 0.00 0.00 179.25 180.18 1buj h SER 30 N 0.86 1.03 -0.87 0.00 0.02 -0.70 -0.98 113.55 112.92 1buj h SER 30 Ca 0.29 -0.33 0.04 0.00 -0.84 0.00 0.00 61.79 60.95 1buj h SER 30 Cb 0.03 -0.28 -0.05 0.00 0.14 0.00 0.00 62.40 62.24 1buj h SER 30 CO -0.12 1.12 0.57 0.00 -1.14 0.00 0.00 176.83 177.27 1buj h ALA 31 N 0.95 1.47 0.00 3.77 0.00 -0.94 -0.20 119.26 124.31 1buj h ALA 31 Ca 0.15 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.02 1buj h ALA 31 Cb 0.63 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 18.12 1buj h ALA 31 CO 0.04 0.44 0.00 -0.07 0.00 0.00 0.00 179.25 179.66 1buj h LEU 32 N 1.07 0.00 0.00 0.00 3.38 -0.85 -3.46 115.31 115.45 1buj h LEU 32 Ca 0.35 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.32 1buj h LEU 32 Cb 0.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.80 1buj h LEU 32 CO -0.11 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.03 1buj n GLY 33 N 0.62 1.57 3.76 0.83 0.00 -0.09 -4.98 105.19 106.90 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 2.65 -0.01 1.61 -0.00 -0.47 -4.98 118.94 115.73 1buj s TRP 34 Ca 0.00 1.42 0.06 0.00 -0.00 0.00 0.00 56.10 57.58 1buj s TRP 34 Cb 0.00 -3.66 -0.02 0.00 -0.00 0.00 0.00 33.47 29.80 1buj s TRP 34 CO 0.00 -2.25 -0.21 0.08 -0.00 0.00 0.00 176.95 174.57 1buj s VAL 35 N -1.34 1.62 -1.01 5.86 1.01 -1.25 -4.37 120.40 120.92 1buj s VAL 35 Ca 0.63 -0.89 -0.06 0.00 0.00 0.00 0.00 61.98 61.66 1buj s VAL 35 Cb -0.37 -1.35 -0.01 0.00 0.00 0.00 0.00 36.38 34.65 1buj s VAL 35 CO 0.46 0.45 2.83 0.00 0.00 0.00 0.00 175.10 178.84 1buj n ALA 36 N 2.55 6.89 0.03 5.51 0.00 -1.26 -3.70 120.51 130.53 1buj n ALA 36 Ca -0.15 -3.35 0.00 0.00 0.00 0.00 0.00 53.44 49.94 1buj n ALA 36 Cb 0.53 -2.74 0.00 0.00 0.00 0.00 0.00 19.45 17.24 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 2.19 -0.50 -4.71 0.00 7.64 -1.26 -5.10 113.62 111.88 1buj n SER 37 Ca 0.61 0.29 -0.35 0.00 1.01 0.00 0.00 58.87 60.43 1buj n SER 37 Cb 0.41 0.71 -0.09 0.00 -1.01 0.00 0.00 64.21 64.23 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 -2.00 3.36 0.00 1.43 2.20 -1.24 -4.99 119.74 118.49 1buj s LYS 38 Ca 0.00 -0.33 0.00 0.00 -0.36 0.00 0.00 55.97 55.28 1buj s LYS 38 Cb 0.00 -2.99 0.00 0.00 -1.51 0.00 0.00 37.83 33.33 1buj s LYS 38 CO 0.00 0.60 0.00 0.41 -0.36 0.00 0.00 175.35 176.00 1buj n GLY 39 N 2.49 -2.31 3.94 5.54 0.00 -1.26 -3.95 105.19 109.64 1buj n GLY 39 Ca -0.18 -1.35 -0.24 0.00 0.00 0.00 0.00 46.02 44.24 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 -2.79 6.15 -0.01 1.61 4.22 -1.26 -4.80 114.94 118.06 1buj s ASN 40 Ca 0.00 0.43 -0.23 0.00 -2.14 0.00 0.00 52.86 50.92 1buj s ASN 40 Cb 0.00 -1.89 -0.14 0.00 1.28 0.00 0.00 41.25 40.50 1buj s ASN 40 CO 0.00 -0.44 1.03 0.25 -2.04 0.00 0.00 177.10 175.90 1buj h LEU 41 N 0.60 -0.46 -1.82 3.54 5.85 -1.93 -3.22 115.31 117.87 1buj h LEU 41 Ca -0.48 -0.12 0.28 0.00 0.84 0.00 0.00 57.88 58.40 1buj h LEU 41 Cb 1.23 0.12 -0.05 0.00 0.37 0.00 0.00 40.66 42.32 1buj h LEU 41 CO 0.60 -0.05 0.71 0.00 -0.34 0.00 0.00 178.44 179.37 1buj h ALA 42 N -0.65 2.75 -0.29 1.25 0.00 -1.87 0.45 119.26 120.88 1buj h ALA 42 Ca -0.06 -0.01 0.04 0.00 0.00 0.00 0.00 54.91 54.88 1buj h ALA 42 Cb 0.55 0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.36 1buj h ALA 42 CO 0.09 -1.06 0.07 1.49 0.00 0.00 0.00 179.25 179.84 1buj h GLU 43 N 0.12 0.18 0.06 0.00 4.22 -1.98 -2.51 114.58 114.68 1buj h GLU 43 Ca 0.51 -0.01 -0.24 0.00 0.08 0.00 0.00 59.36 59.69 1buj h GLU 43 Cb 1.79 -0.04 -0.02 0.00 0.50 0.00 0.00 28.75 30.98 1buj h GLU 43 CO -0.08 0.12 -1.30 0.28 -2.18 0.00 0.00 179.01 175.85 1buj h VAL 44 N 0.19 1.01 -2.82 0.32 2.07 -0.34 -3.43 116.25 113.25 1buj h VAL 44 Ca 0.13 -2.30 -0.60 0.00 0.82 0.00 0.00 66.70 64.75 1buj h VAL 44 Cb 0.13 2.57 -0.40 0.00 -1.52 0.00 0.00 31.29 32.07 1buj h VAL 44 CO -0.16 0.57 -0.78 0.00 0.02 0.00 0.00 177.57 177.22 1buj s ALA 45 N -2.42 1.95 0.60 1.67 0.00 -0.05 -4.99 121.76 118.52 1buj s ALA 45 Ca -0.23 -2.55 -0.15 0.00 0.00 0.00 0.00 51.96 49.03 1buj s ALA 45 Cb 0.05 -1.81 -0.03 0.00 0.00 0.00 0.00 23.12 21.32 1buj s ALA 45 CO 0.69 -2.06 1.05 -1.25 0.00 0.00 0.00 175.76 174.19 1buj s PRO 46 N 0.27 3.31 0.00 0.00 0.04 -0.95 -4.15 135.00 133.53 1buj s PRO 46 Ca 0.21 1.13 0.00 0.00 0.04 0.00 0.00 61.00 62.38 1buj s PRO 46 Cb -0.17 -2.04 0.00 0.00 0.04 0.00 0.00 34.50 32.33 1buj s PRO 46 CO -0.05 -0.81 0.00 0.41 0.04 0.00 0.00 177.00 176.60 1buj n GLY 47 N -1.24 0.60 3.05 0.56 0.00 -1.26 -5.00 105.19 101.90 1buj n GLY 47 Ca 0.08 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.02 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 -0.80 0.48 0.07 1.61 3.01 -1.26 -4.81 119.74 118.05 1buj s LYS 48 Ca 0.00 -0.83 0.01 0.00 -1.01 0.00 0.00 55.97 54.14 1buj s LYS 48 Cb 0.00 0.18 0.01 0.00 -1.01 0.00 0.00 37.83 37.01 1buj s LYS 48 CO 0.00 -0.10 0.08 0.43 0.51 0.00 0.00 175.35 176.27 1buj n SER 49 N 0.92 0.78 -4.82 2.83 7.64 -0.03 -4.80 113.62 116.13 1buj n SER 49 Ca -0.20 -1.23 -0.34 0.00 1.01 0.00 0.00 58.87 58.11 1buj n SER 49 Cb 0.58 -0.03 -0.06 0.00 -1.01 0.00 0.00 64.21 63.68 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 0.06 4.46 0.00 0.44 -1.09 -1.26 -1.36 121.20 122.45 1buj s ILE 50 Ca 0.06 1.38 0.00 0.00 -2.23 0.00 0.00 60.65 59.86 1buj s ILE 50 Cb -0.00 -3.74 0.00 0.00 -1.58 0.00 0.00 42.46 37.14 1buj s ILE 50 CO 0.04 -0.09 0.00 0.61 -1.23 0.00 0.00 174.94 174.27 1buj n GLY 51 N -0.06 0.71 0.89 6.18 0.00 0.02 -1.85 105.19 111.08 1buj n GLY 51 Ca 0.03 -0.88 0.00 0.00 0.00 0.00 0.00 46.02 45.18 1buj n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1buj n GLY 52 N -0.22 0.78 3.96 -0.02 0.00 -0.62 -3.56 105.19 105.51 1buj n GLY 52 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.16 6.32 0.16 1.61 1.11 -1.21 -4.90 116.67 117.59 1buj s ASP 53 Ca 0.00 0.18 -0.29 0.00 0.18 0.00 0.00 52.55 52.61 1buj s ASP 53 Cb 0.00 -1.91 -0.07 0.00 1.07 0.00 0.00 42.92 42.01 1buj s ASP 53 CO 0.00 -0.10 0.93 -0.69 1.18 0.00 0.00 175.17 176.49 1buj s VAL 54 N -2.02 4.35 -0.12 -1.27 1.01 -1.26 -0.95 120.40 120.14 1buj s VAL 54 Ca 0.36 2.03 0.01 0.00 0.00 0.00 0.00 61.98 64.38 1buj s VAL 54 Cb -0.09 -4.30 -0.08 0.00 0.00 0.00 0.00 36.38 31.90 1buj s VAL 54 CO 0.30 0.40 -0.11 0.33 0.00 0.00 0.00 175.10 176.02 1buj n PHE 55 N 2.26 0.00 -1.07 5.22 7.35 -1.09 -4.82 117.46 125.31 1buj n PHE 55 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 1buj n PHE 55 Cb 0.48 -0.46 0.00 0.00 0.35 0.00 0.00 39.48 39.85 1buj n PHE 55 CO 0.00 0.00 0.00 0.45 -0.76 0.00 0.00 176.76 176.45 1buj n SER 56 N -2.86 -4.73 -4.31 -2.13 2.88 -1.21 -4.85 113.62 96.41 1buj n SER 56 Ca -0.21 0.53 -0.45 0.00 -1.33 0.00 0.00 58.87 57.41 1buj n SER 56 Cb 0.73 -2.46 0.00 0.00 -0.75 0.00 0.00 64.21 61.72 1buj n SER 56 CO 0.00 0.00 0.00 -0.46 -1.23 0.00 0.00 175.04 173.35 1buj n ASN 57 N 0.66 5.60 -0.08 -3.46 6.94 -1.26 -4.80 115.26 118.85 1buj n ASN 57 Ca 0.00 -3.07 -0.23 0.00 -0.02 0.00 0.00 54.58 51.26 1buj n ASN 57 Cb 0.00 -1.38 -0.12 0.00 -2.36 0.00 0.00 39.78 35.92 1buj n ASN 57 CO 0.00 0.00 0.00 0.54 -1.03 0.00 0.00 177.26 176.77 1buj n ARG 58 N 2.65 0.64 -0.00 -3.83 1.74 -1.26 -4.49 116.66 112.11 1buj n ARG 58 Ca 0.25 0.36 -0.13 0.00 -0.77 0.00 0.00 57.85 57.56 1buj n ARG 58 Cb 0.39 -1.65 -0.10 0.00 -1.02 0.00 0.00 32.46 30.07 1buj n ARG 58 CO 0.00 0.00 0.00 1.49 -1.52 0.00 0.00 177.63 177.60 1buj h GLU 59 N -0.53 -0.04 0.00 5.56 4.22 -1.98 -3.48 114.58 118.34 1buj h GLU 59 Ca -0.48 0.00 0.00 0.00 0.08 0.00 0.00 59.36 58.97 1buj h GLU 59 Cb 1.67 0.01 0.00 0.00 0.50 0.00 0.00 28.75 30.93 1buj h GLU 59 CO -0.15 0.44 0.00 0.41 -2.18 0.00 0.00 179.01 177.54 1buj n GLY 60 N 0.23 0.18 0.40 1.92 0.00 -1.26 -5.11 105.19 101.54 1buj n GLY 60 Ca -0.08 -0.21 -0.03 0.00 0.00 0.00 0.00 46.02 45.70 1buj n GLY 60 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1buj n ARG 61 N 0.00 0.15 -2.84 1.61 3.00 -1.26 -5.06 116.66 112.27 1buj n ARG 61 Ca 0.00 0.06 -0.31 0.00 -0.01 0.00 0.00 57.85 57.59 1buj n ARG 61 Cb 0.00 -0.67 -0.03 0.00 0.00 0.00 0.00 32.46 31.76 1buj n ARG 61 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.63 177.12 1buj s LEU 62 N -6.16 3.83 0.58 0.55 1.43 -1.26 -5.05 118.68 112.60 1buj s LEU 62 Ca -0.08 1.18 -0.16 0.00 -1.03 0.00 0.00 54.13 54.04 1buj s LEU 62 Cb 0.01 -4.06 -0.04 0.00 0.03 0.00 0.00 46.19 42.13 1buj s LEU 62 CO 0.12 -0.40 1.05 -2.16 0.23 0.00 0.00 176.35 175.19 1buj s PRO 63 N -3.81 3.40 0.31 1.29 0.04 -1.26 -4.94 135.00 130.03 1buj s PRO 63 Ca 0.52 1.17 0.08 0.00 0.04 0.00 0.00 61.00 62.81 1buj s PRO 63 Cb -0.10 -2.05 -0.04 0.00 0.04 0.00 0.00 34.50 32.35 1buj s PRO 63 CO 0.30 -0.74 0.13 0.45 0.04 0.00 0.00 177.00 177.19 1buj s SER 64 N -2.84 4.85 0.16 6.66 0.15 -1.26 -5.05 113.70 116.37 1buj s SER 64 Ca 0.63 -0.63 -0.17 0.00 0.70 0.00 0.00 55.95 56.48 1buj s SER 64 Cb -0.15 -0.89 0.03 0.00 -1.71 0.00 0.00 66.02 63.30 1buj s SER 64 CO 0.36 -0.19 0.46 0.00 1.20 0.00 0.00 173.24 175.07 1buj s ALA 65 N -2.34 -0.91 -0.27 5.45 0.00 -1.26 -5.07 121.76 117.35 1buj s ALA 65 Ca 0.36 -0.16 -0.28 0.00 0.00 0.00 0.00 51.96 51.88 1buj s ALA 65 Cb -0.05 0.79 -0.03 0.00 0.00 0.00 0.00 23.12 23.83 1buj s ALA 65 CO 0.23 -0.73 2.02 0.45 0.00 0.00 0.00 175.76 177.73 1buj s SER 66 N -2.85 5.65 0.00 0.00 0.15 -1.26 -1.40 113.70 114.00 1buj s SER 66 Ca 0.07 1.60 0.00 0.00 0.70 0.00 0.00 55.95 58.32 1buj s SER 66 Cb 0.00 -2.52 0.00 0.00 -1.71 0.00 0.00 66.02 61.80 1buj s SER 66 CO -0.07 -1.86 0.00 0.61 1.20 0.00 0.00 173.24 173.13 1buj n GLY 67 N 5.61 0.63 3.84 9.45 0.00 -1.26 -5.02 105.19 118.44 1buj n GLY 67 Ca 0.27 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.91 1buj n GLY 67 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1buj s ARG 68 N -0.22 3.80 0.32 1.61 3.52 -0.49 -5.05 118.95 122.43 1buj s ARG 68 Ca 0.00 0.25 0.10 0.00 -0.13 0.00 0.00 55.73 55.95 1buj s ARG 68 Cb 0.00 -3.22 -0.05 0.00 -1.56 0.00 0.00 34.95 30.12 1buj s ARG 68 CO 0.00 0.70 -0.07 0.99 -0.81 0.00 0.00 175.30 176.11 1buj s THR 69 N -1.00 2.63 -0.07 4.11 2.01 -1.26 -4.64 115.64 117.42 1buj s THR 69 Ca 0.21 -2.12 0.05 0.00 0.31 0.00 0.00 61.69 60.13 1buj s THR 69 Cb -0.15 -2.65 -0.00 0.00 0.01 0.00 0.00 72.50 69.71 1buj s THR 69 CO 0.10 -0.28 -0.21 0.26 -0.69 0.00 0.00 174.62 173.81 1buj s TRP 70 N -2.51 2.15 0.05 4.92 0.52 -1.26 -1.94 118.94 120.88 1buj s TRP 70 Ca 0.33 -0.73 0.07 0.00 0.02 0.00 0.00 56.10 55.79 1buj s TRP 70 Cb -0.02 -1.44 -0.03 0.00 -1.15 0.00 0.00 33.47 30.83 1buj s TRP 70 CO 0.18 -0.27 -0.21 1.03 0.02 0.00 0.00 176.95 177.70 1buj s ARG 71 N 0.14 1.33 0.30 4.98 0.52 -0.63 -2.68 118.95 122.91 1buj s ARG 71 Ca -0.10 -0.98 0.08 0.00 -0.52 0.00 0.00 55.73 54.22 1buj s ARG 71 Cb -0.15 -1.47 -0.04 0.00 0.52 0.00 0.00 34.95 33.81 1buj s ARG 71 CO 0.05 0.37 0.12 -1.83 0.02 0.00 0.00 175.30 174.02 1buj s GLU 72 N -1.30 2.48 -0.04 3.54 -1.05 -0.13 -1.21 118.70 120.98 1buj s GLU 72 Ca 0.07 -1.39 -0.28 0.00 -0.15 0.00 0.00 54.97 53.21 1buj s GLU 72 Cb -0.09 -2.27 0.06 0.00 -0.44 0.00 0.00 34.13 31.40 1buj s GLU 72 CO 0.02 0.25 0.62 0.00 0.95 0.00 0.00 175.26 177.10 1buj s ALA 73 N -2.33 -1.60 0.33 -0.84 0.00 -0.32 -1.58 121.76 115.41 1buj s ALA 73 Ca 0.35 1.16 -0.27 0.00 0.00 0.00 0.00 51.96 53.19 1buj s ALA 73 Cb -0.05 0.01 -0.09 0.00 0.00 0.00 0.00 23.12 22.98 1buj s ALA 73 CO 0.22 -0.35 1.07 -0.51 0.00 0.00 0.00 175.76 176.19 1buj s ASP 74 N -1.21 7.07 -0.16 0.00 1.11 -0.77 -1.01 116.67 121.70 1buj s ASP 74 Ca -0.11 2.16 -0.02 0.00 0.18 0.00 0.00 52.55 54.75 1buj s ASP 74 Cb -0.01 -2.61 -0.02 0.00 1.07 0.00 0.00 42.92 41.35 1buj s ASP 74 CO 0.09 -0.28 -0.07 -0.63 1.18 0.00 0.00 175.17 175.46 1buj s ILE 75 N -1.37 3.46 0.00 0.77 -1.09 -1.10 -4.79 121.20 117.08 1buj s ILE 75 Ca 0.50 -0.50 0.00 0.00 -2.23 0.00 0.00 60.65 58.42 1buj s ILE 75 Cb -0.28 -2.51 0.00 0.00 -1.58 0.00 0.00 42.46 38.10 1buj s ILE 75 CO 0.35 0.49 0.00 0.59 -1.23 0.00 0.00 174.94 175.14 1buj n ASN 76 N 3.82 0.00 -2.81 3.58 5.03 -0.23 -4.78 115.26 119.86 1buj n ASN 76 Ca -0.18 0.00 -0.26 0.00 0.87 0.00 0.00 54.58 55.02 1buj n ASN 76 Cb 0.52 0.00 0.03 0.00 -1.02 0.00 0.00 39.78 39.31 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 -1.72 -0.09 3.10 9.36 -1.26 -4.93 117.16 121.62 1buj n TYR 77 Ca 0.00 0.72 -0.17 0.00 3.32 0.00 0.00 57.90 61.77 1buj n TYR 77 Cb 0.00 -1.21 -0.07 0.00 -0.63 0.00 0.00 39.34 37.43 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 0.03 0.96 -3.70 2.97 0.31 -1.26 -4.98 118.33 112.66 1buj n VAL 78 Ca -0.06 -0.27 -0.10 0.00 -0.01 0.00 0.00 64.34 63.91 1buj n VAL 78 Cb 0.49 -1.62 -0.05 0.00 -0.91 0.00 0.00 33.84 31.76 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 -6.40 -0.20 0.00 4.52 1.04 -1.26 -5.10 113.70 106.31 1buj s SER 79 Ca -0.24 -0.42 0.00 0.00 0.48 0.00 0.00 55.95 55.77 1buj s SER 79 Cb 0.09 0.49 0.00 0.00 0.10 0.00 0.00 66.02 66.69 1buj s SER 79 CO 0.32 -0.90 0.00 0.61 0.98 0.00 0.00 173.24 174.26 1buj n GLY 80 N -0.24 0.21 3.93 7.32 0.00 -1.26 -5.03 105.19 110.13 1buj n GLY 80 Ca -0.14 -1.90 -0.30 0.00 0.00 0.00 0.00 46.02 43.68 1buj n GLY 80 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1buj s PHE 81 N 0.00 1.61 0.63 1.61 0.08 -1.26 -5.01 117.98 115.64 1buj s PHE 81 Ca 0.00 0.30 -0.18 0.00 0.12 0.00 0.00 56.93 57.17 1buj s PHE 81 Cb 0.00 -4.07 -0.04 0.00 -0.57 0.00 0.00 43.02 38.34 1buj s PHE 81 CO 0.00 -2.60 0.86 0.54 -0.10 0.00 0.00 175.22 173.92 1buj n ARG 82 N -3.72 0.70 -1.52 0.44 5.12 -1.26 -4.67 116.66 111.75 1buj n ARG 82 Ca 0.15 0.28 -0.45 0.00 -1.93 0.00 0.00 57.85 55.91 1buj n ARG 82 Cb 0.59 -2.08 -0.05 0.00 -1.16 0.00 0.00 32.46 29.76 1buj n ARG 82 CO 0.00 0.00 0.00 0.27 -1.93 0.00 0.00 177.63 175.97 1buj n ASN 83 N -0.75 2.44 -0.09 0.55 0.23 -1.26 -4.75 115.26 111.63 1buj n ASN 83 Ca 0.13 0.15 -0.23 0.00 -0.53 0.00 0.00 54.58 54.10 1buj n ASN 83 Cb 0.48 -1.40 -0.12 0.00 -2.08 0.00 0.00 39.78 36.66 1buj n ASN 83 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1buj n ALA 84 N 11.67 1.04 -2.00 -2.53 0.00 -1.26 -4.88 120.51 122.55 1buj n ALA 84 Ca 0.38 -0.80 -0.43 0.00 0.00 0.00 0.00 53.44 52.59 1buj n ALA 84 Cb 0.35 -0.31 -0.03 0.00 0.00 0.00 0.00 19.45 19.47 1buj n ALA 84 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1buj s ASP 85 N -7.02 6.17 0.06 0.00 1.11 -1.26 -4.45 116.67 111.29 1buj s ASP 85 Ca -0.31 1.66 -0.04 0.00 0.18 0.00 0.00 52.55 54.04 1buj s ASP 85 Cb 0.09 -2.53 -0.02 0.00 1.07 0.00 0.00 42.92 41.53 1buj s ASP 85 CO 0.61 -1.42 0.06 -0.13 1.18 0.00 0.00 175.17 175.46 1buj s ARG 86 N 5.06 0.69 -0.08 8.23 0.52 -0.67 -2.72 118.95 129.97 1buj s ARG 86 Ca 0.78 -1.08 0.05 0.00 -0.52 0.00 0.00 55.73 54.96 1buj s ARG 86 Cb -0.27 0.26 -0.01 0.00 0.52 0.00 0.00 34.95 35.46 1buj s ARG 86 CO 0.32 -0.17 -0.24 -1.17 0.02 0.00 0.00 175.30 174.06 1buj s LEU 87 N -2.81 2.10 -0.11 2.53 0.20 -0.18 -1.95 118.68 118.46 1buj s LEU 87 Ca 0.05 -0.53 0.02 0.00 0.69 0.00 0.00 54.13 54.36 1buj s LEU 87 Cb 0.06 -1.40 0.01 0.00 -0.43 0.00 0.00 46.19 44.43 1buj s LEU 87 CO -0.10 0.20 -0.18 -0.69 -0.29 0.00 0.00 176.35 175.30 1buj s VAL 88 N 0.09 1.64 0.03 1.68 1.01 0.13 -1.18 120.40 123.81 1buj s VAL 88 Ca -0.11 -0.75 0.05 0.00 0.00 0.00 0.00 61.98 61.17 1buj s VAL 88 Cb -0.16 -1.47 -0.02 0.00 0.00 0.00 0.00 36.38 34.73 1buj s VAL 88 CO 0.06 0.47 -0.14 -0.72 0.00 0.00 0.00 175.10 174.77 1buj s TYR 89 N 0.78 1.21 0.64 5.22 1.13 -0.35 -1.19 117.35 124.78 1buj s TYR 89 Ca -0.10 -0.33 -0.01 0.00 -1.41 0.00 0.00 57.07 55.21 1buj s TYR 89 Cb -0.16 -0.73 0.07 0.00 -1.10 0.00 0.00 41.96 40.04 1buj s TYR 89 CO 0.01 0.02 0.90 -1.54 -2.51 0.00 0.00 175.55 172.43 1buj s SER 90 N -1.01 4.89 0.26 -0.18 1.04 -0.77 -1.61 113.70 116.31 1buj s SER 90 Ca 0.02 0.01 -0.05 0.00 0.48 0.00 0.00 55.95 56.41 1buj s SER 90 Cb -0.07 -0.69 0.30 0.00 0.10 0.00 0.00 66.02 65.65 1buj s SER 90 CO 0.01 -1.46 1.89 0.28 0.98 0.00 0.00 173.24 174.93 1buj h SER 91 N -0.27 1.05 -0.49 7.02 0.02 -1.74 -1.17 113.55 117.96 1buj h SER 91 Ca -0.41 -0.08 0.00 0.00 -0.84 0.00 0.00 61.79 60.46 1buj h SER 91 Cb 1.29 -0.27 0.00 0.00 0.14 0.00 0.00 62.40 63.57 1buj h SER 91 CO 0.51 0.83 0.00 -0.90 -1.14 0.00 0.00 176.83 176.13 1buj n ASP 92 N -4.35 3.58 -2.43 3.07 5.68 -1.26 -4.91 116.55 115.93 1buj n ASP 92 Ca 0.09 -2.29 -0.08 0.00 -0.50 0.00 0.00 54.79 52.01 1buj n ASP 92 Cb 0.09 -0.48 0.04 0.00 -1.14 0.00 0.00 41.12 39.63 1buj n ASP 92 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1buj n TRP 93 N 0.83 -1.32 -4.13 2.11 7.02 -0.44 -5.03 117.44 116.48 1buj n TRP 93 Ca 0.19 0.47 -0.35 0.00 -1.02 0.00 0.00 57.50 56.80 1buj n TRP 93 Cb 0.67 -3.42 -0.13 0.00 -2.42 0.00 0.00 31.31 26.00 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 -4.31 3.07 -0.09 -0.99 1.43 -1.26 -4.90 118.68 111.63 1buj s LEU 94 Ca 0.22 -0.27 0.02 0.00 -1.03 0.00 0.00 54.13 53.06 1buj s LEU 94 Cb -0.03 -1.77 -0.02 0.00 0.03 0.00 0.00 46.19 44.40 1buj s LEU 94 CO 0.40 0.06 -0.14 -0.63 0.23 0.00 0.00 176.35 176.27 1buj s ILE 95 N 1.04 3.02 -0.04 -0.59 1.01 -1.26 -1.85 121.20 122.52 1buj s ILE 95 Ca 0.01 -0.70 -0.05 0.00 0.00 0.00 0.00 60.65 59.91 1buj s ILE 95 Cb -0.15 -2.22 0.01 0.00 0.01 0.00 0.00 42.46 40.11 1buj s ILE 95 CO 0.01 0.56 0.13 -0.31 0.00 0.00 0.00 174.94 175.32 1buj s TYR 96 N -0.19 -0.13 0.30 3.97 1.51 -0.33 -3.04 117.35 119.45 1buj s TYR 96 Ca -0.00 0.31 0.09 0.00 -1.01 0.00 0.00 57.07 56.46 1buj s TYR 96 Cb -0.13 0.04 -0.04 0.00 -0.11 0.00 0.00 41.96 41.71 1buj s TYR 96 CO 0.03 -0.08 0.08 -1.59 -1.11 0.00 0.00 175.55 172.88 1buj s LYS 97 N -0.02 2.37 -0.04 -0.62 0.00 -0.55 -0.69 119.74 120.19 1buj s LYS 97 Ca -0.01 -1.47 -0.28 0.00 0.00 0.00 0.00 55.97 54.21 1buj s LYS 97 Cb -0.01 -2.19 0.06 0.00 0.00 0.00 0.00 37.83 35.69 1buj s LYS 97 CO 0.00 0.23 0.61 -0.08 0.00 0.00 0.00 175.35 176.11 1buj s THR 98 N -2.37 0.01 0.00 3.79 -1.32 -0.82 -2.03 115.64 112.90 1buj s THR 98 Ca 0.35 -0.09 0.00 0.00 -1.21 0.00 0.00 61.69 60.73 1buj s THR 98 Cb -0.04 -0.93 0.00 0.00 -1.51 0.00 0.00 72.50 70.02 1buj s THR 98 CO 0.22 -0.05 0.73 0.35 -2.21 0.00 0.00 174.62 173.65 1buj n THR 99 N 0.93 0.49 -0.02 5.08 -2.24 -1.26 -1.68 114.28 115.59 1buj n THR 99 Ca -0.19 -0.52 0.03 0.00 -2.27 0.00 0.00 64.05 61.09 1buj n THR 99 Cb 0.57 0.80 0.06 0.00 -2.10 0.00 0.00 70.33 69.66 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 -0.25 2.24 -2.94 3.42 5.68 -1.26 -4.66 116.55 118.79 1buj n ASP 100 Ca 0.00 -1.83 -0.02 0.00 -0.50 0.00 0.00 54.79 52.44 1buj n ASP 100 Cb 0.34 -0.09 0.00 0.00 -1.14 0.00 0.00 41.12 40.23 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 0.08 -3.01 -3.69 2.11 -0.00 -1.26 -3.84 115.22 105.61 1buj n HIS 101 Ca 0.05 1.17 -0.27 0.00 -0.00 0.00 0.00 57.72 58.67 1buj n HIS 101 Cb 0.29 -4.00 0.04 0.00 -0.00 0.00 0.00 29.99 26.32 1buj n HIS 101 CO 0.00 0.00 0.00 0.98 -0.00 0.00 0.00 176.34 177.32 1buj n TYR 102 N -1.32 -2.38 -0.11 1.57 9.36 -1.26 -4.83 117.16 118.19 1buj n TYR 102 Ca 0.03 0.86 -0.16 0.00 3.32 0.00 0.00 57.90 61.95 1buj n TYR 102 Cb 0.48 -4.22 -0.05 0.00 -0.63 0.00 0.00 39.34 34.92 1buj n TYR 102 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 1buj n ALA 103 N -4.55 1.03 -2.30 2.98 0.00 -1.25 -5.01 120.51 111.41 1buj n ALA 103 Ca 0.01 -0.91 -0.16 0.00 0.00 0.00 0.00 53.44 52.39 1buj n ALA 103 Cb 0.54 0.07 -0.10 0.00 0.00 0.00 0.00 19.45 19.97 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 -2.75 0.63 0.16 0.00 -4.23 -1.26 -4.98 115.64 103.21 1buj s THR 104 Ca -0.32 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 58.18 1buj s THR 104 Cb 0.08 -2.50 -0.04 0.00 1.34 0.00 0.00 72.50 71.38 1buj s THR 104 CO 0.44 -0.14 0.09 -0.36 -0.54 0.00 0.00 174.62 174.12 1buj s PHE 105 N -3.70 0.98 -0.02 3.99 0.40 -1.26 -4.71 117.98 113.65 1buj s PHE 105 Ca 0.34 -1.29 -0.01 0.00 -0.60 0.00 0.00 56.93 55.38 1buj s PHE 105 Cb 0.07 -0.50 0.02 0.00 0.51 0.00 0.00 43.02 43.12 1buj s PHE 105 CO 0.11 -0.58 0.04 0.99 0.70 0.00 0.00 175.22 176.49 1buj s THR 106 N -4.09 -0.04 -0.04 0.64 2.01 -0.86 -4.97 115.64 108.29 1buj s THR 106 Ca 0.30 0.14 -0.30 0.00 0.31 0.00 0.00 61.69 62.15 1buj s THR 106 Cb 0.07 -0.09 -0.03 0.00 0.01 0.00 0.00 72.50 72.46 1buj s THR 106 CO 0.06 0.06 1.17 -0.60 -0.69 0.00 0.00 174.62 174.62 1buj s ARG 107 N 0.74 4.38 -0.03 4.92 3.52 -1.26 -1.48 118.95 129.74 1buj s ARG 107 Ca -0.06 1.64 0.08 0.00 -0.13 0.00 0.00 55.73 57.27 1buj s ARG 107 Cb -0.09 -3.52 -0.12 0.00 -1.56 0.00 0.00 34.95 29.66 1buj s ARG 107 CO -0.02 -0.38 0.14 0.44 -0.81 0.00 0.00 175.30 174.66 1buj n ILE 108 N 4.45 0.18 0.00 4.11 -0.00 -1.17 -4.98 119.36 121.95 1buj n ILE 108 Ca 0.10 -0.25 0.00 0.00 -0.00 0.00 0.00 62.75 62.60 1buj n ILE 108 Cb 0.47 -0.06 0.00 0.00 -0.00 0.00 0.00 39.64 40.05 1buj n ILE 108 CO 0.00 0.00 0.00 -2.11 -0.00 0.00 0.00 176.55 174.44