#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 4.83 -0.10 0.00 1.01 -1.26 -5.01 120.40 119.87 1buj s VAL 2 Ca 0.00 2.00 -0.20 0.00 0.00 0.00 0.00 61.98 63.78 1buj s VAL 2 Cb 0.00 -4.29 -0.04 0.00 0.00 0.00 0.00 36.38 32.05 1buj s VAL 2 CO 0.00 0.08 0.56 -0.63 0.00 0.00 0.00 175.10 175.11 1buj s ILE 3 N 1.59 5.14 -0.32 2.22 -1.09 -1.26 -4.92 121.20 122.56 1buj s ILE 3 Ca 0.49 1.14 0.12 0.00 -2.23 0.00 0.00 60.65 60.17 1buj s ILE 3 Cb -0.19 -3.90 0.39 0.00 -1.58 0.00 0.00 42.46 37.18 1buj s ILE 3 CO 0.21 0.30 1.50 -0.46 -1.23 0.00 0.00 174.94 175.26 1buj n ASN 4 N 3.71 -1.34 -4.43 3.58 6.94 -1.26 -4.86 115.26 117.60 1buj n ASN 4 Ca -0.05 -2.20 -0.21 0.00 -0.02 0.00 0.00 54.58 52.10 1buj n ASN 4 Cb 0.51 0.63 -0.10 0.00 -2.36 0.00 0.00 39.78 38.46 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 0.00 1.67 0.06 5.53 -4.23 -1.26 -1.95 115.64 115.47 1buj s THR 5 Ca 0.09 -2.13 -0.25 0.00 -1.18 0.00 0.00 61.69 58.22 1buj s THR 5 Cb 0.42 -2.44 -0.16 0.00 1.34 0.00 0.00 72.50 71.65 1buj s THR 5 CO -0.12 -0.31 1.61 -0.26 -0.54 0.00 0.00 174.62 175.01 1buj h PHE 6 N 2.28 -0.11 -0.21 3.99 0.04 -1.99 -0.49 116.94 120.46 1buj h PHE 6 Ca -0.40 -0.00 -0.16 0.00 2.80 0.00 0.00 57.97 60.20 1buj h PHE 6 Cb 1.23 0.04 -0.01 0.00 2.20 0.00 0.00 35.95 39.42 1buj h PHE 6 CO 0.68 0.03 -0.54 -0.44 -0.60 0.00 0.00 178.31 177.44 1buj h ASP 7 N -0.23 0.69 -0.04 2.17 3.32 -1.98 -2.34 116.42 118.02 1buj h ASP 7 Ca -0.01 -0.36 -0.01 0.00 0.02 0.00 0.00 57.03 56.67 1buj h ASP 7 Cb 0.19 -0.20 -0.00 0.00 0.22 0.00 0.00 39.33 39.54 1buj h ASP 7 CO 0.02 1.09 -0.01 1.23 -1.72 0.00 0.00 179.24 179.85 1buj h GLY 8 N 0.99 0.07 1.10 2.75 0.00 -1.92 0.56 103.07 106.63 1buj h GLY 8 Ca 0.01 -0.06 -0.14 0.00 0.00 0.00 0.00 47.33 47.14 1buj h GLY 8 CO 0.11 0.06 -0.30 -2.08 0.00 0.00 0.00 176.54 174.32 1buj h VAL 9 N -0.29 1.27 -0.83 4.60 2.07 -1.19 -2.65 116.25 119.24 1buj h VAL 9 Ca 0.01 -1.47 0.07 0.00 0.82 0.00 0.00 66.70 66.13 1buj h VAL 9 Cb 0.39 1.29 -0.05 0.00 -1.52 0.00 0.00 31.29 31.39 1buj h VAL 9 CO 0.00 0.50 0.54 0.00 0.02 0.00 0.00 177.57 178.63 1buj h ALA 10 N 0.81 1.61 -0.23 1.67 0.00 -1.27 -1.21 119.26 120.64 1buj h ALA 10 Ca 0.08 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 1buj h ALA 10 Cb 0.89 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 1buj h ALA 10 CO 0.08 0.25 0.07 -0.44 0.00 0.00 0.00 179.25 179.22 1buj h ASP 11 N 0.89 0.33 -0.98 0.00 3.32 -0.55 -1.48 116.42 117.96 1buj h ASP 11 Ca 0.36 -0.20 0.01 0.00 0.02 0.00 0.00 57.03 57.23 1buj h ASP 11 Cb 0.26 -0.09 -0.05 0.00 0.22 0.00 0.00 39.33 39.67 1buj h ASP 11 CO -0.13 0.44 0.65 1.88 -1.72 0.00 0.00 179.24 180.35 1buj h TYR 12 N 0.20 1.23 0.56 4.55 -1.99 -1.00 0.40 116.97 120.91 1buj h TYR 12 Ca 0.07 0.03 -0.02 0.00 2.00 0.00 0.00 58.73 60.81 1buj h TYR 12 Cb 0.22 -0.41 -0.01 0.00 2.00 0.00 0.00 36.73 38.53 1buj h TYR 12 CO 0.00 0.77 -0.41 -0.07 -0.00 0.00 0.00 178.16 178.45 1buj h LEU 13 N 1.32 -1.06 -0.94 3.88 3.38 -1.00 -0.09 115.31 120.79 1buj h LEU 13 Ca 0.36 0.07 0.11 0.00 0.09 0.00 0.00 57.88 58.51 1buj h LEU 13 Cb -0.14 0.33 -0.08 0.00 0.09 0.00 0.00 40.66 40.86 1buj h LEU 13 CO -0.08 -0.60 0.58 0.40 0.09 0.00 0.00 178.44 178.82 1buj h ILE 14 N -0.94 0.92 0.17 1.22 1.08 -0.71 0.28 117.51 119.53 1buj h ILE 14 Ca -0.06 -0.32 -0.01 0.00 -0.39 0.00 0.00 64.86 64.08 1buj h ILE 14 Cb 0.79 -0.09 0.00 0.00 -3.07 0.00 0.00 36.82 34.45 1buj h ILE 14 CO 0.02 0.17 -0.08 -0.09 -0.69 0.00 0.00 178.15 177.48 1buj h ARG 15 N 0.93 -0.22 -0.01 2.37 2.43 -0.68 -3.36 114.38 115.83 1buj h ARG 15 Ca 0.46 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.65 1buj h ARG 15 Cb 0.44 0.05 0.00 0.00 -0.42 0.00 0.00 29.97 30.04 1buj h ARG 15 CO -0.26 -0.15 -0.43 0.66 -1.51 0.00 0.00 179.97 178.28 1buj n TYR 16 N -3.81 0.00 -3.06 2.20 4.01 -0.07 -4.92 117.16 111.50 1buj n TYR 16 Ca -0.03 0.00 -0.19 0.00 -0.16 0.00 0.00 57.90 57.52 1buj n TYR 16 Cb 0.09 -0.11 0.04 0.00 -0.31 0.00 0.00 39.34 39.05 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 -0.78 -4.91 -3.78 -0.72 4.01 0.99 -4.99 118.16 107.99 1buj n LYS 17 Ca 0.09 0.72 -0.04 0.00 -0.51 0.00 0.00 58.31 58.58 1buj n LYS 17 Cb 0.37 -5.26 -0.01 0.00 -0.51 0.00 0.00 35.03 29.62 1buj n LYS 17 CO 0.00 0.00 0.00 -0.98 -1.11 0.00 0.00 177.40 175.31 1buj s ARG 18 N -5.69 1.30 1.02 1.97 1.70 -1.23 -5.04 118.95 112.98 1buj s ARG 18 Ca 0.33 -0.74 -0.12 0.00 -0.47 0.00 0.00 55.73 54.73 1buj s ARG 18 Cb -0.15 0.43 0.20 0.00 -0.57 0.00 0.00 34.95 34.86 1buj s ARG 18 CO 0.41 -0.60 1.08 -0.51 -1.08 0.00 0.00 175.30 174.60 1buj s LEU 19 N -3.00 1.50 0.81 -1.89 1.43 -1.26 -3.24 118.68 113.03 1buj s LEU 19 Ca 0.13 1.25 -0.12 0.00 -1.03 0.00 0.00 54.13 54.37 1buj s LEU 19 Cb -0.02 -3.40 0.08 0.00 0.03 0.00 0.00 46.19 42.88 1buj s LEU 19 CO 0.03 -3.29 1.10 -2.16 0.23 0.00 0.00 176.35 172.26 1buj s PRO 20 N -4.89 1.97 0.00 1.29 0.04 -1.26 -4.95 135.00 127.21 1buj s PRO 20 Ca 0.66 0.59 0.22 0.00 0.04 0.00 0.00 61.00 62.51 1buj s PRO 20 Cb -0.20 -1.91 0.76 0.00 0.04 0.00 0.00 34.50 33.20 1buj s PRO 20 CO 0.59 -1.69 1.56 -3.47 0.04 0.00 0.00 177.00 174.03 1buj n ASP 21 N -3.47 1.74 0.05 6.66 2.03 -1.26 -3.22 116.55 119.07 1buj n ASP 21 Ca 0.07 -1.70 0.13 0.00 0.52 0.00 0.00 54.79 53.80 1buj n ASP 21 Cb 0.57 -0.10 0.49 0.00 -0.72 0.00 0.00 41.12 41.36 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 0.37 0.36 -4.53 1.67 6.94 -1.26 -4.60 115.26 114.21 1buj n ASN 22 Ca 0.17 0.55 -0.42 0.00 -0.02 0.00 0.00 54.58 54.85 1buj n ASN 22 Cb 0.35 -0.64 -0.08 0.00 -2.36 0.00 0.00 39.78 37.05 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 -3.07 3.16 0.65 -2.53 2.02 -1.20 -2.58 117.35 113.81 1buj s TYR 23 Ca 0.11 -0.06 -0.02 0.00 -0.37 0.00 0.00 57.07 56.72 1buj s TYR 23 Cb 0.14 -2.93 0.07 0.00 -0.40 0.00 0.00 41.96 38.84 1buj s TYR 23 CO 0.50 -0.62 0.92 0.96 -1.57 0.00 0.00 175.55 175.74 1buj s ILE 24 N 2.31 2.41 0.57 2.71 -4.36 0.20 -4.69 121.20 120.35 1buj s ILE 24 Ca 0.16 -0.50 0.03 0.00 -0.26 0.00 0.00 60.65 60.08 1buj s ILE 24 Cb -0.16 -2.91 0.06 0.00 1.25 0.00 0.00 42.46 40.70 1buj s ILE 24 CO 0.14 0.00 0.79 0.42 0.24 0.00 0.00 174.94 176.53 1buj s THR 25 N -3.04 2.53 0.17 8.37 -4.23 -1.26 -0.63 115.64 117.55 1buj s THR 25 Ca 0.61 -0.76 -0.16 0.00 -1.18 0.00 0.00 61.69 60.20 1buj s THR 25 Cb -0.09 -2.76 0.07 0.00 1.34 0.00 0.00 72.50 71.05 1buj s THR 25 CO 0.42 0.00 1.70 0.11 -0.54 0.00 0.00 174.62 176.32 1buj h LYS 26 N 0.06 0.12 -0.37 3.99 1.79 -1.95 -2.57 116.57 117.65 1buj h LYS 26 Ca -0.38 -0.01 0.02 0.00 -2.18 0.00 0.00 60.65 58.10 1buj h LYS 26 Cb 1.29 -0.03 -0.02 0.00 -1.58 0.00 0.00 32.23 31.89 1buj h LYS 26 CO 0.46 0.08 0.25 0.77 -1.08 0.00 0.00 179.45 179.93 1buj h SER 27 N 0.13 0.35 -0.09 0.86 0.02 -1.99 -0.11 113.55 112.72 1buj h SER 27 Ca 0.19 -0.01 -0.07 0.00 -0.84 0.00 0.00 61.79 61.07 1buj h SER 27 Cb 0.27 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 62.72 1buj h SER 27 CO -0.31 0.25 -0.22 1.56 -1.14 0.00 0.00 176.83 176.97 1buj h GLN 28 N 0.41 0.30 -0.44 3.45 1.08 -1.86 -1.40 115.11 116.65 1buj h GLN 28 Ca 0.15 -0.21 0.04 0.00 -1.45 0.00 0.00 58.65 57.18 1buj h GLN 28 Cb 0.08 0.03 -0.04 0.00 -0.05 0.00 0.00 27.48 27.50 1buj h GLN 28 CO -0.03 0.81 0.21 0.00 -0.95 0.00 0.00 178.83 178.87 1buj h ALA 29 N 0.49 0.55 -0.85 3.87 0.00 -1.01 -0.98 119.26 121.33 1buj h ALA 29 Ca -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1buj h ALA 29 Cb 0.82 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.52 1buj h ALA 29 CO 0.05 -0.15 0.50 0.77 0.00 0.00 0.00 179.25 180.41 1buj h SER 30 N 0.42 1.03 -0.49 0.00 0.02 -0.99 -0.30 113.55 113.25 1buj h SER 30 Ca 0.20 -0.08 -0.06 0.00 -0.84 0.00 0.00 61.79 61.01 1buj h SER 30 Cb 0.12 -0.26 -0.02 0.00 0.14 0.00 0.00 62.40 62.37 1buj h SER 30 CO -0.15 0.81 0.11 0.00 -1.14 0.00 0.00 176.83 176.46 1buj h ALA 31 N 1.27 1.16 0.00 3.77 0.00 -0.74 -0.98 119.26 123.75 1buj h ALA 31 Ca 0.30 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.99 1buj h ALA 31 Cb -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.55 1buj h ALA 31 CO -0.05 0.56 0.00 -0.07 0.00 0.00 0.00 179.25 179.69 1buj h LEU 32 N 0.82 0.00 0.00 0.00 3.38 -0.10 -3.45 115.31 115.95 1buj h LEU 32 Ca 0.17 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.14 1buj h LEU 32 Cb 0.33 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.08 1buj h LEU 32 CO 0.00 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.14 1buj n GLY 33 N 0.40 1.20 3.74 0.83 0.00 -0.37 -4.89 105.19 106.11 1buj n GLY 33 Ca 0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 1buj n GLY 33 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 1buj n TRP 34 N -0.51 2.85 -0.08 1.61 -0.00 -0.25 -4.89 117.44 116.17 1buj n TRP 34 Ca 0.00 0.21 -0.09 0.00 -0.00 0.00 0.00 57.50 57.63 1buj n TRP 34 Cb 0.00 -2.61 -0.12 0.00 -0.00 0.00 0.00 31.31 28.58 1buj n TRP 34 CO 0.00 0.00 0.00 0.28 -0.00 0.00 0.00 177.69 177.97 1buj n VAL 35 N 2.46 1.09 0.00 5.87 0.31 -1.25 -4.28 118.33 122.53 1buj n VAL 35 Ca 0.10 -0.63 0.00 0.00 -0.01 0.00 0.00 64.34 63.80 1buj n VAL 35 Cb 0.36 -0.69 0.00 0.00 -0.91 0.00 0.00 33.84 32.61 1buj n VAL 35 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1buj n ALA 36 N -2.67 0.00 0.26 3.52 0.00 -1.26 -4.27 120.51 116.09 1buj n ALA 36 Ca -0.27 0.00 0.12 0.00 0.00 0.00 0.00 53.44 53.29 1buj n ALA 36 Cb 0.99 0.00 0.71 0.00 0.00 0.00 0.00 19.45 21.15 1buj n ALA 36 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 1buj h SER 37 N 0.00 0.00 -4.32 0.00 0.87 -2.02 -3.43 113.55 104.65 1buj h SER 37 Ca 0.00 0.00 -0.27 0.00 -1.23 0.00 0.00 61.79 60.29 1buj h SER 37 Cb 0.00 0.00 -0.25 0.00 -0.44 0.00 0.00 62.40 61.71 1buj h SER 37 CO 0.00 0.12 -0.73 -0.75 -0.53 0.00 0.00 176.83 174.94 1buj s LYS 38 N -4.19 0.38 0.02 2.24 2.20 -1.26 -5.11 119.74 114.01 1buj s LYS 38 Ca -0.03 -0.41 0.00 0.00 -0.36 0.00 0.00 55.97 55.17 1buj s LYS 38 Cb 0.13 -0.23 0.00 0.00 -1.51 0.00 0.00 37.83 36.22 1buj s LYS 38 CO 0.59 0.05 0.00 0.41 -0.36 0.00 0.00 175.35 176.04 1buj n GLY 39 N 2.28 -2.83 3.91 5.54 0.00 -1.26 -3.90 105.19 108.93 1buj n GLY 39 Ca -0.18 -1.29 -0.28 0.00 0.00 0.00 0.00 46.02 44.28 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 -3.09 5.21 -0.01 1.61 4.22 -1.26 -4.51 114.94 117.11 1buj s ASN 40 Ca 0.00 0.79 -0.22 0.00 -2.14 0.00 0.00 52.86 51.29 1buj s ASN 40 Cb 0.00 -1.58 -0.14 0.00 1.28 0.00 0.00 41.25 40.81 1buj s ASN 40 CO 0.00 -1.39 1.00 0.25 -2.04 0.00 0.00 177.10 174.91 1buj h LEU 41 N -0.55 -0.46 -2.00 3.54 5.85 -1.93 -3.19 115.31 116.58 1buj h LEU 41 Ca -0.45 -0.11 0.17 0.00 0.84 0.00 0.00 57.88 58.33 1buj h LEU 41 Cb 1.28 0.12 -0.02 0.00 0.37 0.00 0.00 40.66 42.41 1buj h LEU 41 CO 0.62 -0.05 0.46 0.00 -0.34 0.00 0.00 178.44 179.14 1buj h ALA 42 N -0.71 2.46 -0.09 1.25 0.00 -1.87 0.16 119.26 120.47 1buj h ALA 42 Ca -0.06 -0.02 0.04 0.00 0.00 0.00 0.00 54.91 54.88 1buj h ALA 42 Cb 0.54 0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.32 1buj h ALA 42 CO 0.09 -0.76 -0.27 1.49 0.00 0.00 0.00 179.25 179.80 1buj h GLU 43 N 0.00 -0.35 0.01 0.00 4.81 -1.96 -2.07 114.58 115.01 1buj h GLU 43 Ca 0.27 0.02 -0.35 0.00 -0.13 0.00 0.00 59.36 59.18 1buj h GLU 43 Cb 1.19 0.08 -0.06 0.00 0.63 0.00 0.00 28.75 30.59 1buj h GLU 43 CO -0.00 -0.23 -2.16 0.28 -0.73 0.00 0.00 179.01 176.16 1buj n VAL 44 N -5.38 1.49 -3.70 0.32 0.31 0.35 -4.54 118.33 107.18 1buj n VAL 44 Ca -0.04 -0.80 -0.29 0.00 -0.01 0.00 0.00 64.34 63.21 1buj n VAL 44 Cb 0.30 -0.81 -0.12 0.00 -0.91 0.00 0.00 33.84 32.30 1buj n VAL 44 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1buj s ALA 45 N -2.53 2.37 0.21 3.52 0.00 -0.06 -4.86 121.76 120.41 1buj s ALA 45 Ca -0.11 -2.83 -0.30 0.00 0.00 0.00 0.00 51.96 48.72 1buj s ALA 45 Cb 0.07 -1.90 -0.08 0.00 0.00 0.00 0.00 23.12 21.21 1buj s ALA 45 CO 0.80 -2.05 1.11 -1.25 0.00 0.00 0.00 175.76 174.37 1buj s PRO 46 N -0.06 4.60 0.00 0.00 0.04 -0.78 -3.95 135.00 134.84 1buj s PRO 46 Ca 0.22 1.75 0.00 0.00 0.04 0.00 0.00 61.00 63.01 1buj s PRO 46 Cb -0.15 -3.25 0.00 0.00 0.04 0.00 0.00 34.50 31.13 1buj s PRO 46 CO -0.07 0.10 0.00 0.41 0.04 0.00 0.00 177.00 177.49 1buj n GLY 47 N 1.83 0.70 3.40 0.56 0.00 -1.26 -5.03 105.19 105.39 1buj n GLY 47 Ca 0.02 -0.68 -0.10 0.00 0.00 0.00 0.00 46.02 45.25 1buj n GLY 47 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1buj s LYS 48 N -1.95 1.20 0.31 1.61 0.00 -1.25 -4.99 119.74 114.66 1buj s LYS 48 Ca 0.00 -0.74 0.05 0.00 0.00 0.00 0.00 55.97 55.28 1buj s LYS 48 Cb 0.00 0.50 -0.03 0.00 0.00 0.00 0.00 37.83 38.30 1buj s LYS 48 CO 0.00 -0.49 0.23 -1.12 0.00 0.00 0.00 175.35 173.96 1buj s SER 49 N -2.82 1.44 0.03 0.03 0.01 -1.06 -4.79 113.70 106.54 1buj s SER 49 Ca 0.05 -1.66 -0.27 0.00 1.31 0.00 0.00 55.95 55.38 1buj s SER 49 Cb 0.01 0.50 -0.05 0.00 0.21 0.00 0.00 66.02 66.69 1buj s SER 49 CO -0.09 -0.99 0.85 -0.63 0.41 0.00 0.00 173.24 172.79 1buj s ILE 50 N -3.59 4.76 -0.14 1.44 -1.09 -1.26 -0.63 121.20 120.70 1buj s ILE 50 Ca 0.39 1.80 -0.33 0.00 -2.23 0.00 0.00 60.65 60.28 1buj s ILE 50 Cb 0.04 -4.20 0.13 0.00 -1.58 0.00 0.00 42.46 36.85 1buj s ILE 50 CO 0.23 0.29 1.12 -0.83 -1.23 0.00 0.00 174.94 174.51 1buj s GLY 51 N 0.33 -0.34 0.00 6.18 0.00 0.20 -1.43 107.32 112.25 1buj s GLY 51 Ca 0.43 1.43 0.00 0.00 0.00 0.00 0.00 44.72 46.58 1buj s GLY 51 CO 0.25 0.48 0.00 0.61 0.00 0.00 0.00 173.10 174.43 1buj n GLY 52 N -0.14 0.74 3.94 0.20 0.00 -0.83 -4.10 105.19 104.99 1buj n GLY 52 Ca -0.02 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.75 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 -2.06 6.35 0.35 1.61 1.11 -1.20 -4.90 116.67 117.94 1buj s ASP 53 Ca 0.00 0.38 -0.24 0.00 0.18 0.00 0.00 52.55 52.87 1buj s ASP 53 Cb 0.00 -2.00 -0.10 0.00 1.07 0.00 0.00 42.92 41.89 1buj s ASP 53 CO 0.00 -0.14 0.93 -0.69 1.18 0.00 0.00 175.17 176.46 1buj s VAL 54 N -2.04 4.29 0.05 -1.27 1.01 -1.26 -0.82 120.40 120.36 1buj s VAL 54 Ca 0.38 1.68 -0.02 0.00 0.00 0.00 0.00 61.98 64.03 1buj s VAL 54 Cb -0.10 -3.87 -0.04 0.00 0.00 0.00 0.00 36.38 32.36 1buj s VAL 54 CO 0.31 -0.00 0.24 0.12 0.00 0.00 0.00 175.10 175.77 1buj s PHE 55 N -1.79 3.52 -1.17 5.22 5.36 -0.95 -4.69 117.98 123.48 1buj s PHE 55 Ca 0.54 0.35 -0.20 0.00 -0.96 0.00 0.00 56.93 56.66 1buj s PHE 55 Cb -0.15 -1.84 0.06 0.00 -0.34 0.00 0.00 43.02 40.75 1buj s PHE 55 CO 0.20 0.58 1.61 0.45 -1.46 0.00 0.00 175.22 176.60 1buj s SER 56 N -2.30 6.68 -0.12 6.13 0.15 -1.26 -4.80 113.70 118.17 1buj s SER 56 Ca 0.34 -1.99 -0.06 0.00 0.70 0.00 0.00 55.95 54.94 1buj s SER 56 Cb -0.13 -2.58 -0.04 0.00 -1.71 0.00 0.00 66.02 61.57 1buj s SER 56 CO 0.24 -1.33 0.08 0.21 1.20 0.00 0.00 173.24 173.64 1buj s ASN 57 N 4.58 5.87 -0.35 5.45 2.47 -1.26 -4.95 114.94 126.75 1buj s ASN 57 Ca 0.50 0.28 0.12 0.00 0.42 0.00 0.00 52.86 54.19 1buj s ASN 57 Cb 0.02 -1.86 0.41 0.00 -1.45 0.00 0.00 41.25 38.37 1buj s ASN 57 CO -0.00 0.35 1.52 -1.14 -3.72 0.00 0.00 177.10 174.11 1buj n ARG 58 N 2.38 1.34 -3.56 0.43 0.63 -1.26 -5.03 116.66 111.59 1buj n ARG 58 Ca -0.19 -1.29 -0.25 0.00 -0.92 0.00 0.00 57.85 55.21 1buj n ARG 58 Cb 0.54 0.36 0.04 0.00 0.45 0.00 0.00 32.46 33.85 1buj n ARG 58 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 1buj n GLU 59 N -1.42 -1.36 0.17 -0.14 1.02 -1.22 -4.85 120.64 112.84 1buj n GLU 59 Ca -0.16 0.68 0.00 0.00 -0.02 0.00 0.00 57.16 57.66 1buj n GLU 59 Cb 0.87 -4.31 0.00 0.00 -0.02 0.00 0.00 31.44 27.98 1buj n GLU 59 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1buj n GLY 60 N -1.65 -1.03 0.00 0.62 0.00 -1.26 -4.98 105.19 96.89 1buj n GLY 60 Ca -0.10 0.17 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 -3.34 0.00 -4.14 1.61 5.12 -1.26 -4.94 116.66 109.72 1buj n ARG 61 Ca 0.00 0.27 -0.27 0.00 -1.93 0.00 0.00 57.85 55.92 1buj n ARG 61 Cb 0.00 -0.94 -0.07 0.00 -1.16 0.00 0.00 32.46 30.29 1buj n ARG 61 CO 0.00 0.00 0.00 -0.51 -1.93 0.00 0.00 177.63 175.19 1buj s LEU 62 N -2.63 3.58 1.11 0.55 1.43 -1.26 -5.01 118.68 116.44 1buj s LEU 62 Ca 0.00 -0.24 -0.19 0.00 -1.03 0.00 0.00 54.13 52.68 1buj s LEU 62 Cb 0.00 -2.21 0.26 0.00 0.03 0.00 0.00 46.19 44.27 1buj s LEU 62 CO 0.00 0.09 1.23 -2.16 0.23 0.00 0.00 176.35 175.74 1buj s PRO 63 N -2.96 -0.53 -0.32 1.29 0.04 -1.26 -3.40 135.00 127.86 1buj s PRO 63 Ca 0.29 -0.34 0.05 0.00 0.04 0.00 0.00 61.00 61.04 1buj s PRO 63 Cb -0.10 -1.70 0.18 0.00 0.04 0.00 0.00 34.50 32.91 1buj s PRO 63 CO 0.21 -3.21 0.50 0.45 0.04 0.00 0.00 177.00 175.00 1buj s SER 64 N -4.47 -0.52 0.99 6.66 0.15 -1.26 -4.75 113.70 110.50 1buj s SER 64 Ca 0.74 -0.44 -0.12 0.00 0.70 0.00 0.00 55.95 56.83 1buj s SER 64 Cb -0.05 1.50 0.18 0.00 -1.71 0.00 0.00 66.02 65.94 1buj s SER 64 CO 0.55 -0.29 1.09 0.00 1.20 0.00 0.00 173.24 175.79 1buj s ALA 65 N 2.35 0.99 -0.17 5.45 0.00 -1.26 -4.88 121.76 124.25 1buj s ALA 65 Ca 0.12 -0.28 -0.29 0.00 0.00 0.00 0.00 51.96 51.51 1buj s ALA 65 Cb -0.10 -3.14 -0.05 0.00 0.00 0.00 0.00 23.12 19.82 1buj s ALA 65 CO -0.21 -2.80 2.07 0.45 0.00 0.00 0.00 175.76 175.27 1buj s SER 66 N -3.39 5.80 0.00 0.00 0.15 -1.26 -1.04 113.70 113.95 1buj s SER 66 Ca 0.65 1.99 0.00 0.00 0.70 0.00 0.00 55.95 59.29 1buj s SER 66 Cb -0.19 -2.52 0.00 0.00 -1.71 0.00 0.00 66.02 61.60 1buj s SER 66 CO 0.58 -1.67 0.00 0.61 1.20 0.00 0.00 173.24 173.96 1buj n GLY 67 N 5.36 0.18 3.71 9.45 0.00 -1.26 -5.05 105.19 117.57 1buj n GLY 67 Ca 0.26 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.91 4.47 0.09 1.61 3.52 -0.21 -4.92 118.95 122.60 1buj s ARG 68 Ca 0.00 1.17 0.03 0.00 -0.13 0.00 0.00 55.73 56.79 1buj s ARG 68 Cb 0.00 -3.48 -0.04 0.00 -1.56 0.00 0.00 34.95 29.88 1buj s ARG 68 CO 0.00 -0.06 -0.08 0.99 -0.81 0.00 0.00 175.30 175.33 1buj s THR 69 N 1.15 0.76 -0.00 4.11 2.01 -1.26 -4.67 115.64 117.74 1buj s THR 69 Ca 0.45 -1.66 0.08 0.00 0.31 0.00 0.00 61.69 60.87 1buj s THR 69 Cb -0.19 -1.35 -0.02 0.00 0.01 0.00 0.00 72.50 70.95 1buj s THR 69 CO 0.22 -0.66 -0.24 0.26 -0.69 0.00 0.00 174.62 173.50 1buj s TRP 70 N -2.74 2.38 0.04 4.92 0.52 -1.26 -0.37 118.94 122.44 1buj s TRP 70 Ca 0.05 -0.39 0.04 0.00 0.02 0.00 0.00 56.10 55.82 1buj s TRP 70 Cb -0.01 -1.49 -0.02 0.00 -1.15 0.00 0.00 33.47 30.80 1buj s TRP 70 CO -0.02 0.04 -0.12 1.03 0.02 0.00 0.00 176.95 177.90 1buj s ARG 71 N -0.82 0.78 0.30 4.98 3.00 -0.59 -2.24 118.95 124.35 1buj s ARG 71 Ca 0.11 -0.74 0.10 0.00 0.00 0.00 0.00 55.73 55.19 1buj s ARG 71 Cb -0.10 -0.73 -0.05 0.00 0.00 0.00 0.00 34.95 34.07 1buj s ARG 71 CO 0.00 0.17 -0.00 -1.83 0.00 0.00 0.00 175.30 173.64 1buj s GLU 72 N -1.26 2.17 0.00 3.54 -1.05 0.00 -1.46 118.70 120.64 1buj s GLU 72 Ca -0.02 -1.57 -0.22 0.00 -0.15 0.00 0.00 54.97 53.01 1buj s GLU 72 Cb -0.08 -2.05 0.05 0.00 -0.44 0.00 0.00 34.13 31.61 1buj s GLU 72 CO 0.01 0.26 0.49 0.00 0.95 0.00 0.00 175.26 176.97 1buj s ALA 73 N -2.42 -1.25 0.57 -0.84 0.00 -0.08 -1.97 121.76 115.77 1buj s ALA 73 Ca 0.33 0.68 -0.18 0.00 0.00 0.00 0.00 51.96 52.80 1buj s ALA 73 Cb -0.04 0.18 -0.04 0.00 0.00 0.00 0.00 23.12 23.22 1buj s ALA 73 CO 0.20 -0.39 1.10 -0.51 0.00 0.00 0.00 175.76 176.15 1buj s ASP 74 N -1.58 5.66 0.06 0.00 1.01 -0.52 -1.16 116.67 120.14 1buj s ASP 74 Ca -0.09 2.03 0.07 0.00 0.71 0.00 0.00 52.55 55.27 1buj s ASP 74 Cb -0.02 -2.56 -0.03 0.00 1.01 0.00 0.00 42.92 41.32 1buj s ASP 74 CO 0.03 -1.26 -0.18 -0.63 0.21 0.00 0.00 175.17 173.34 1buj s ILE 75 N -2.06 1.46 -0.29 0.77 -1.09 -0.54 -4.72 121.20 114.72 1buj s ILE 75 Ca 0.69 -1.26 -0.04 0.00 -2.23 0.00 0.00 60.65 57.81 1buj s ILE 75 Cb -0.21 -1.31 0.01 0.00 -1.58 0.00 0.00 42.46 39.37 1buj s ILE 75 CO 0.31 0.02 0.12 0.59 -1.23 0.00 0.00 174.94 174.75 1buj n ASN 76 N 1.57 -7.74 -3.51 3.58 3.02 -0.82 -4.55 115.26 106.81 1buj n ASN 76 Ca -0.19 1.09 -0.27 0.00 -0.03 0.00 0.00 54.58 55.19 1buj n ASN 76 Cb 0.54 -4.67 -0.10 0.00 -0.61 0.00 0.00 39.78 34.94 1buj n ASN 76 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1buj n TYR 77 N 0.61 1.44 -0.08 3.10 4.11 -1.26 -4.71 117.16 120.37 1buj n TYR 77 Ca 0.02 -3.84 -0.14 0.00 -0.00 0.00 0.00 57.90 53.93 1buj n TYR 77 Cb 0.17 -0.31 -0.07 0.00 -0.00 0.00 0.00 39.34 39.14 1buj n TYR 77 CO 0.00 0.00 0.00 0.28 -0.00 0.00 0.00 176.86 177.14 1buj n VAL 78 N 1.84 0.91 -0.56 -3.48 0.31 -1.26 -5.05 118.33 111.04 1buj n VAL 78 Ca 0.25 -0.30 -0.22 0.00 -0.01 0.00 0.00 64.34 64.06 1buj n VAL 78 Cb 0.44 -1.32 0.19 0.00 -0.91 0.00 0.00 33.84 32.24 1buj n VAL 78 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 1buj n SER 79 N -3.27 -2.61 0.00 4.52 3.41 -1.26 -5.03 113.62 109.39 1buj n SER 79 Ca -0.30 -0.82 0.00 0.00 -0.26 0.00 0.00 58.87 57.49 1buj n SER 79 Cb 0.77 -0.72 0.00 0.00 -0.26 0.00 0.00 64.21 64.01 1buj n SER 79 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1buj n GLY 80 N -3.37 -0.87 3.26 5.00 0.00 -1.26 -4.91 105.19 103.03 1buj n GLY 80 Ca 0.10 -0.02 -0.28 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.13 -2.34 1.61 3.72 -1.26 -4.63 117.46 112.43 1buj n PHE 81 Ca 0.00 -0.20 -0.38 0.00 -0.05 0.00 0.00 57.45 56.82 1buj n PHE 81 Cb 0.00 -1.51 -0.02 0.00 -0.94 0.00 0.00 39.48 37.01 1buj n PHE 81 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 1buj s ARG 82 N -4.06 4.13 0.56 -1.08 0.52 -1.26 -4.97 118.95 112.79 1buj s ARG 82 Ca 0.58 1.80 -0.08 0.00 -0.52 0.00 0.00 55.73 57.51 1buj s ARG 82 Cb -0.15 -2.72 -0.04 0.00 0.52 0.00 0.00 34.95 32.57 1buj s ARG 82 CO 0.58 -0.24 0.92 0.54 0.02 0.00 0.00 175.30 177.12 1buj s ASN 83 N -1.15 6.21 0.08 0.23 2.20 -1.26 -4.99 114.94 116.26 1buj s ASN 83 Ca 0.56 1.18 0.19 0.00 -0.94 0.00 0.00 52.86 53.85 1buj s ASN 83 Cb -0.30 -2.34 -0.13 0.00 -2.00 0.00 0.00 41.25 36.48 1buj s ASN 83 CO 0.38 -0.76 0.80 0.00 -2.94 0.00 0.00 177.10 174.58 1buj n ALA 84 N -2.54 2.20 -2.21 3.54 0.00 -1.26 -4.93 120.51 115.31 1buj n ALA 84 Ca 0.04 -0.49 -0.42 0.00 0.00 0.00 0.00 53.44 52.56 1buj n ALA 84 Cb 0.55 -0.93 -0.03 0.00 0.00 0.00 0.00 19.45 19.04 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 -5.47 6.84 0.06 0.00 1.11 -1.26 -4.46 116.67 113.49 1buj s ASP 85 Ca -0.03 2.12 0.01 0.00 0.18 0.00 0.00 52.55 54.83 1buj s ASP 85 Cb 0.09 -2.56 -0.03 0.00 1.07 0.00 0.00 42.92 41.49 1buj s ASP 85 CO 0.82 -0.73 -0.05 -0.13 1.18 0.00 0.00 175.17 176.26 1buj s ARG 86 N 2.45 0.60 -0.03 8.23 0.52 -0.39 -1.47 118.95 128.85 1buj s ARG 86 Ca 0.64 -1.02 0.04 0.00 -0.52 0.00 0.00 55.73 54.87 1buj s ARG 86 Cb -0.32 -0.07 -0.00 0.00 0.52 0.00 0.00 34.95 35.08 1buj s ARG 86 CO 0.26 -0.03 -0.16 -1.17 0.02 0.00 0.00 175.30 174.23 1buj s LEU 87 N -2.33 1.92 -0.05 2.53 0.20 -0.31 -1.30 118.68 119.33 1buj s LEU 87 Ca -0.00 -0.32 0.04 0.00 0.69 0.00 0.00 54.13 54.53 1buj s LEU 87 Cb -0.01 -0.90 0.00 0.00 -0.43 0.00 0.00 46.19 44.85 1buj s LEU 87 CO -0.04 0.15 -0.16 -0.69 -0.29 0.00 0.00 176.35 175.33 1buj s VAL 88 N -0.03 1.35 0.05 1.68 1.01 0.07 -0.90 120.40 123.63 1buj s VAL 88 Ca -0.02 -0.65 0.05 0.00 0.00 0.00 0.00 61.98 61.37 1buj s VAL 88 Cb -0.10 -1.18 -0.02 0.00 0.00 0.00 0.00 36.38 35.08 1buj s VAL 88 CO 0.01 0.40 -0.14 -0.72 0.00 0.00 0.00 175.10 174.65 1buj s TYR 89 N 0.26 1.22 0.74 5.22 -0.85 -0.54 -1.26 117.35 122.14 1buj s TYR 89 Ca -0.08 -0.38 -0.03 0.00 -0.52 0.00 0.00 57.07 56.06 1buj s TYR 89 Cb -0.13 -0.72 0.12 0.00 0.38 0.00 0.00 41.96 41.62 1buj s TYR 89 CO 0.03 0.04 1.02 -1.54 -1.52 0.00 0.00 175.55 173.58 1buj s SER 90 N -1.29 4.29 0.15 -0.18 1.04 -0.68 -1.55 113.70 115.48 1buj s SER 90 Ca 0.01 -0.20 -0.16 0.00 0.48 0.00 0.00 55.95 56.07 1buj s SER 90 Cb -0.08 -0.19 0.03 0.00 0.10 0.00 0.00 66.02 65.88 1buj s SER 90 CO 0.01 -1.90 1.78 0.28 0.98 0.00 0.00 173.24 174.39 1buj h SER 91 N -0.63 0.28 -0.42 7.02 0.02 -1.06 -1.83 113.55 116.94 1buj h SER 91 Ca -0.38 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.58 1buj h SER 91 Cb 1.27 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 63.77 1buj h SER 91 CO 0.42 0.21 0.00 -0.90 -1.14 0.00 0.00 176.83 175.42 1buj n ASP 92 N -4.92 3.38 -1.98 3.07 5.75 -1.26 -4.89 116.55 115.69 1buj n ASP 92 Ca 0.01 -2.33 -0.08 0.00 -0.01 0.00 0.00 54.79 52.37 1buj n ASP 92 Cb 0.08 -0.48 0.04 0.00 -1.03 0.00 0.00 41.12 39.72 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 0.63 -1.06 -3.16 2.11 7.02 -0.69 -5.00 117.44 117.30 1buj n TRP 93 Ca 0.17 0.42 -0.40 0.00 -1.02 0.00 0.00 57.50 56.67 1buj n TRP 93 Cb 0.65 -3.15 -0.06 0.00 -2.42 0.00 0.00 31.31 26.33 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 -3.84 4.11 -0.13 -0.99 1.43 -1.26 -4.84 118.68 113.16 1buj s LEU 94 Ca 0.09 0.72 0.00 0.00 -1.03 0.00 0.00 54.13 53.91 1buj s LEU 94 Cb -0.04 -2.80 -0.01 0.00 0.03 0.00 0.00 46.19 43.37 1buj s LEU 94 CO 0.32 -0.28 -0.14 -0.63 0.23 0.00 0.00 176.35 175.85 1buj s ILE 95 N 2.06 2.94 0.02 -0.59 1.01 -1.26 -1.69 121.20 123.68 1buj s ILE 95 Ca 0.26 -0.70 0.01 0.00 0.00 0.00 0.00 60.65 60.22 1buj s ILE 95 Cb -0.16 -2.23 -0.02 0.00 0.01 0.00 0.00 42.46 40.07 1buj s ILE 95 CO 0.09 0.53 -0.04 -0.31 0.00 0.00 0.00 174.94 175.21 1buj s TYR 96 N 0.38 0.33 0.31 3.97 1.51 -0.39 -2.29 117.35 121.17 1buj s TYR 96 Ca -0.11 -0.41 0.11 0.00 -1.01 0.00 0.00 57.07 55.65 1buj s TYR 96 Cb -0.16 -0.22 -0.06 0.00 -0.11 0.00 0.00 41.96 41.42 1buj s TYR 96 CO 0.06 -0.12 -0.15 -1.59 -1.11 0.00 0.00 175.55 172.64 1buj s LYS 97 N -1.16 1.75 -0.03 -0.62 0.00 -0.26 -0.75 119.74 118.67 1buj s LYS 97 Ca -0.11 -1.85 -0.20 0.00 0.00 0.00 0.00 55.97 53.81 1buj s LYS 97 Cb -0.08 -1.73 0.04 0.00 0.00 0.00 0.00 37.83 36.06 1buj s LYS 97 CO -0.00 0.23 0.43 -0.08 0.00 0.00 0.00 175.35 175.93 1buj s THR 98 N -2.56 0.04 0.00 3.79 -1.32 -0.42 -1.43 115.64 113.74 1buj s THR 98 Ca 0.31 -0.30 0.00 0.00 -1.21 0.00 0.00 61.69 60.49 1buj s THR 98 Cb -0.01 -0.74 0.00 0.00 -1.51 0.00 0.00 72.50 70.24 1buj s THR 98 CO 0.16 -0.16 0.72 0.35 -2.21 0.00 0.00 174.62 173.48 1buj n THR 99 N 1.25 0.51 -0.04 5.08 -2.24 -1.26 -1.26 114.28 116.32 1buj n THR 99 Ca -0.20 -0.67 0.03 0.00 -2.27 0.00 0.00 64.05 60.93 1buj n THR 99 Cb 0.56 0.81 0.07 0.00 -2.10 0.00 0.00 70.33 69.67 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 -0.26 2.31 -2.85 3.42 5.68 -1.26 -4.67 116.55 118.92 1buj n ASP 100 Ca 0.00 -1.87 -0.08 0.00 -0.50 0.00 0.00 54.79 52.34 1buj n ASP 100 Cb 0.20 -0.10 0.01 0.00 -1.14 0.00 0.00 41.12 40.09 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 0.07 -3.51 -2.21 2.11 -0.00 -1.26 -3.95 115.22 106.46 1buj n HIS 101 Ca 0.06 1.42 -0.21 0.00 -0.00 0.00 0.00 57.72 58.99 1buj n HIS 101 Cb 0.31 -4.07 -0.03 0.00 -0.00 0.00 0.00 29.99 26.20 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 -0.25 -0.76 -0.10 1.57 9.36 -1.26 -4.79 117.16 120.93 1buj n TYR 102 Ca 0.11 0.00 -0.13 0.00 3.32 0.00 0.00 57.90 61.20 1buj n TYR 102 Cb 0.44 -3.84 -0.04 0.00 -0.63 0.00 0.00 39.34 35.27 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 -1.24 0.98 -2.34 2.98 0.00 -1.25 -5.05 120.51 114.59 1buj n ALA 103 Ca -0.24 -0.87 -0.18 0.00 0.00 0.00 0.00 53.44 52.16 1buj n ALA 103 Cb 0.68 0.06 -0.10 0.00 0.00 0.00 0.00 19.45 20.09 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 -2.81 0.49 0.15 0.00 -4.23 -1.26 -5.02 115.64 102.96 1buj s THR 104 Ca -0.31 -2.00 -0.01 0.00 -1.18 0.00 0.00 61.69 58.19 1buj s THR 104 Cb 0.06 -2.58 -0.04 0.00 1.34 0.00 0.00 72.50 71.28 1buj s THR 104 CO 0.43 0.00 0.08 -0.36 -0.54 0.00 0.00 174.62 174.23 1buj s PHE 105 N -3.67 0.93 -0.02 3.99 0.40 -1.26 -4.67 117.98 113.68 1buj s PHE 105 Ca 0.36 -1.27 -0.01 0.00 -0.60 0.00 0.00 56.93 55.42 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 0.15 -0.55 0.05 0.99 0.70 0.00 0.00 175.22 176.56 1buj s THR 106 N -4.08 -0.03 0.20 0.64 2.01 -0.51 -4.96 115.64 108.92 1buj s THR 106 Ca 0.28 0.11 -0.30 0.00 0.31 0.00 0.00 61.69 62.09 1buj s THR 106 Cb 0.07 -0.10 -0.08 0.00 0.01 0.00 0.00 72.50 72.40 1buj s THR 106 CO 0.04 0.05 1.21 -0.60 -0.69 0.00 0.00 174.62 174.62 1buj s ARG 107 N 0.61 4.49 -0.20 4.92 3.52 -1.26 -1.10 118.95 129.92 1buj s ARG 107 Ca -0.05 1.90 -0.00 0.00 -0.13 0.00 0.00 55.73 57.45 1buj s ARG 107 Cb -0.07 -3.22 -0.12 0.00 -1.56 0.00 0.00 34.95 29.97 1buj s ARG 107 CO -0.02 -0.08 -0.19 0.44 -0.81 0.00 0.00 175.30 174.63 1buj n ILE 108 N 2.33 1.14 0.69 4.11 -6.64 -0.97 -4.93 119.36 115.09 1buj n ILE 108 Ca 0.04 -0.41 0.06 0.00 -1.77 0.00 0.00 62.75 60.66 1buj n ILE 108 Cb 0.44 -1.29 0.33 0.00 -1.44 0.00 0.00 39.64 37.68 1buj n ILE 108 CO 0.00 0.00 0.00 -1.14 -1.77 0.00 0.00 176.55 173.64