#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pyu s ALA 27 N 1.62 3.43 -0.05 0.00 0.00 -0.06 -1.33 121.76 125.36 1pyu s ALA 27 Ca 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 51.96 51.96 1pyu s ALA 27 Cb -0.14 -2.77 0.02 0.00 0.00 0.00 0.00 23.12 20.24 1pyu s ALA 27 CO -0.09 -0.00 -0.03 0.42 0.00 0.00 0.00 175.76 176.06 1pyu s ILE 28 N 0.54 0.48 -0.21 0.00 1.01 -0.12 -0.82 121.20 122.08 1pyu s ILE 28 Ca 0.31 -0.04 -0.40 0.00 0.00 0.00 0.00 60.65 60.52 1pyu s ILE 28 Cb -0.17 -0.55 -0.18 0.00 0.01 0.00 0.00 42.46 41.57 1pyu s ILE 28 CO 0.14 0.24 1.21 -0.67 0.00 0.00 0.00 174.94 175.86 1pyu n ASP 29 N 4.42 0.51 -0.04 3.58 -0.08 -0.76 -0.44 116.55 123.74 1pyu n ASP 29 Ca -0.19 1.08 0.13 0.00 -1.51 0.00 0.00 54.79 54.30 1pyu n ASP 29 Cb 0.50 -0.83 0.55 0.00 2.34 0.00 0.00 41.12 43.68 1pyu n ASP 29 CO 0.00 0.00 0.00 -0.61 0.12 0.00 0.00 177.20 176.71 1pyu h GLN 30 N 3.62 0.29 -0.92 -0.67 5.75 -1.54 -0.55 115.11 121.09 1pyu h GLN 30 Ca -0.44 -0.02 0.03 0.00 -0.15 0.00 0.00 58.65 58.07 1pyu h GLN 30 Cb 1.30 -0.06 -0.05 0.00 1.07 0.00 0.00 27.48 29.73 1pyu h GLN 30 CO 0.74 0.19 0.60 -0.44 -2.65 0.00 0.00 178.83 177.27 1pyu h ASP 31 N 0.30 1.00 -0.45 -0.69 3.32 -1.87 -0.66 116.42 117.36 1pyu h ASP 31 Ca 0.25 -0.01 -0.09 0.00 0.02 0.00 0.00 57.03 57.19 1pyu h ASP 31 Cb 0.58 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.89 1pyu h ASP 31 CO -0.05 0.69 -0.09 -0.26 -1.72 0.00 0.00 179.24 177.80 1pyu h PHE 32 N 1.16 0.95 -0.29 4.55 0.04 -1.45 -2.00 116.94 119.90 1pyu h PHE 32 Ca 0.36 -0.20 0.01 0.00 2.80 0.00 0.00 57.97 60.94 1pyu h PHE 32 Cb -0.01 -0.23 -0.02 0.00 2.20 0.00 0.00 35.95 37.89 1pyu h PHE 32 CO -0.01 0.94 0.18 -0.07 -0.60 0.00 0.00 178.31 178.75 1pyu h LEU 33 N 0.69 0.30 -0.45 1.54 3.38 -1.09 -2.05 115.31 117.63 1pyu h LEU 33 Ca 0.12 -0.00 0.03 0.00 0.09 0.00 0.00 57.88 58.11 1pyu h LEU 33 Cb 0.63 -0.07 -0.04 0.00 0.09 0.00 0.00 40.66 41.27 1pyu h LEU 33 CO 0.04 0.22 0.24 0.44 0.09 0.00 0.00 178.44 179.47 1pyu h ASP 34 N 0.37 0.36 -0.38 -0.43 3.32 -0.99 -0.26 116.42 118.41 1pyu h ASP 34 Ca 0.11 0.02 -0.03 0.00 0.02 0.00 0.00 57.03 57.15 1pyu h ASP 34 Cb -0.02 -0.05 -0.02 0.00 0.22 0.00 0.00 39.33 39.45 1pyu h ASP 34 CO -0.04 0.26 0.14 0.00 -1.72 0.00 0.00 179.24 177.88 1pyu h ALA 35 N 1.23 1.42 -0.02 3.45 0.00 -1.08 -2.47 119.26 121.79 1pyu h ALA 35 Ca 0.19 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.95 1pyu h ALA 35 Cb 0.07 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 17.68 1pyu h ALA 35 CO -0.12 0.43 -0.15 0.00 0.00 0.00 0.00 179.25 179.41 1pyu n ALA 36 N -2.47 2.85 -1.31 0.00 0.00 -0.80 -4.49 120.51 114.30 1pyu n ALA 36 Ca 0.03 -0.52 -0.11 0.00 0.00 0.00 0.00 53.44 52.84 1pyu n ALA 36 Cb 0.18 -1.01 -0.05 0.00 0.00 0.00 0.00 19.45 18.57 1pyu n ALA 36 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1pyu n GLY 37 N 1.30 1.18 3.77 0.00 0.00 -0.26 -4.61 105.19 106.57 1pyu n GLY 37 Ca 0.14 -0.43 -0.39 0.00 0.00 0.00 0.00 46.02 45.34 1pyu n GLY 37 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1pyu s ILE 38 N -2.33 4.85 0.10 -0.61 1.01 -0.34 -5.00 121.20 118.87 1pyu s ILE 38 Ca 0.00 1.30 0.00 0.00 0.00 0.00 0.00 60.65 61.95 1pyu s ILE 38 Cb 0.00 -3.95 -0.04 0.00 0.01 0.00 0.00 42.46 38.48 1pyu s ILE 38 CO 0.00 0.43 0.25 -0.76 0.00 0.00 0.00 174.94 174.87 1pyu s LEU 39 N -0.34 4.34 0.19 2.97 1.43 -1.26 -4.41 118.68 121.60 1pyu s LEU 39 Ca 0.32 0.29 -0.33 0.00 -1.03 0.00 0.00 54.13 53.37 1pyu s LEU 39 Cb -0.19 -2.99 -0.14 0.00 0.03 0.00 0.00 46.19 42.90 1pyu s LEU 39 CO 0.18 0.12 1.41 1.21 0.23 0.00 0.00 176.35 179.50 1pyu n GLU 40 N 0.02 1.84 -0.97 1.70 2.13 -1.26 -1.81 120.64 122.29 1pyu n GLU 40 Ca -0.05 0.66 0.00 0.00 0.66 0.00 0.00 57.16 58.43 1pyu n GLU 40 Cb 0.52 -2.32 0.00 0.00 0.27 0.00 0.00 31.44 29.91 1pyu n GLU 40 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 1pyu n ASN 41 N 2.52 -2.38 -4.76 4.31 3.02 0.94 -4.99 115.26 113.91 1pyu n ASN 41 Ca 0.14 0.00 -0.39 0.00 -0.03 0.00 0.00 54.58 54.30 1pyu n ASN 41 Cb 0.28 -0.87 -0.05 0.00 -0.61 0.00 0.00 39.78 38.53 1pyu n ASN 41 CO 0.00 0.00 0.00 -0.70 -2.62 0.00 0.00 177.26 173.94 1pyu s GLU 42 N -0.31 4.63 0.29 3.52 2.12 -0.75 -4.71 118.70 123.50 1pyu s GLU 42 Ca 0.00 1.53 -0.30 0.00 0.36 0.00 0.00 54.97 56.56 1pyu s GLU 42 Cb 0.00 -3.03 -0.11 0.00 0.26 0.00 0.00 34.13 31.25 1pyu s GLU 42 CO 0.00 0.28 1.60 0.00 -0.54 0.00 0.00 175.26 176.60 1pyu s ALA 43 N -1.36 3.75 0.07 6.30 0.00 -1.26 -1.05 121.76 128.21 1pyu s ALA 43 Ca 0.47 1.58 0.03 0.00 0.00 0.00 0.00 51.96 54.04 1pyu s ALA 43 Cb -0.25 -3.65 -0.03 0.00 0.00 0.00 0.00 23.12 19.19 1pyu s ALA 43 CO 0.32 -1.00 -0.10 0.96 0.00 0.00 0.00 175.76 175.94 1pyu s ILE 44 N -0.00 0.82 -0.11 0.00 -4.36 -0.51 -4.56 121.20 112.47 1pyu s ILE 44 Ca 0.63 -1.31 -0.05 0.00 -0.26 0.00 0.00 60.65 59.66 1pyu s ILE 44 Cb -0.48 -0.97 -0.04 0.00 1.25 0.00 0.00 42.46 42.22 1pyu s ILE 44 CO 0.48 -0.39 0.08 -1.81 0.24 0.00 0.00 174.94 173.54 1pyu s ASP 45 N -1.89 5.89 -0.18 4.36 1.01 0.13 -0.92 116.67 125.07 1pyu s ASP 45 Ca -0.03 0.31 -0.00 0.00 0.71 0.00 0.00 52.55 53.54 1pyu s ASP 45 Cb -0.08 -1.83 0.00 0.00 1.01 0.00 0.00 42.92 42.02 1pyu s ASP 45 CO 0.01 0.38 -0.14 -0.63 0.21 0.00 0.00 175.17 174.99 1pyu s ILE 46 N -0.84 2.62 -0.25 0.77 1.01 0.23 -0.82 121.20 123.92 1pyu s ILE 46 Ca 0.13 -0.77 -0.02 0.00 0.00 0.00 0.00 60.65 59.99 1pyu s ILE 46 Cb -0.12 -2.13 0.02 0.00 0.01 0.00 0.00 42.46 40.25 1pyu s ILE 46 CO 0.03 0.50 -0.04 0.26 0.00 0.00 0.00 174.94 175.69 1pyu s TRP 47 N 1.11 3.08 -0.48 3.97 0.51 0.12 -1.60 118.94 125.65 1pyu s TRP 47 Ca 0.00 -1.49 -0.22 0.00 -2.12 0.00 0.00 56.10 52.27 1pyu s TRP 47 Cb -0.14 -2.08 0.03 0.00 -0.81 0.00 0.00 33.47 30.47 1pyu s TRP 47 CO -0.05 -0.71 0.78 1.21 -0.51 0.00 0.00 176.95 177.67 1pyu s ASN 48 N 1.34 6.35 0.30 2.95 3.84 0.30 -0.74 114.94 129.28 1pyu s ASN 48 Ca 0.00 -0.32 0.03 0.00 0.21 0.00 0.00 52.86 52.78 1pyu s ASN 48 Cb -0.17 -2.38 0.46 0.00 -0.55 0.00 0.00 41.25 38.62 1pyu s ASN 48 CO -0.04 -0.97 1.76 0.58 -2.79 0.00 0.00 177.10 175.65 1pyu h VAL 49 N 5.96 1.25 -0.03 -5.21 2.07 -1.26 0.18 116.25 119.20 1pyu h VAL 49 Ca -0.26 -1.13 -0.01 0.00 0.82 0.00 0.00 66.70 66.13 1pyu h VAL 49 Cb 1.09 1.23 -0.00 0.00 -1.52 0.00 0.00 31.29 32.08 1pyu h VAL 49 CO 0.98 0.36 -0.00 0.74 0.02 0.00 0.00 177.57 179.68 1pyu h THR 50 N 0.45 1.27 -0.06 2.57 2.02 -1.89 -3.36 112.91 113.90 1pyu h THR 50 Ca 0.08 -0.80 0.00 0.00 0.77 0.00 0.00 66.41 66.45 1pyu h THR 50 Cb 0.57 1.74 0.00 0.00 -1.74 0.00 0.00 68.15 68.72 1pyu h THR 50 CO 0.04 0.22 0.00 -0.46 0.37 0.00 0.00 175.52 175.68 1pyu n ASN 51 N -4.89 1.80 0.00 4.18 0.23 -1.23 -5.01 115.26 110.35 1pyu n ASN 51 Ca -0.07 -1.47 0.00 0.00 -0.53 0.00 0.00 54.58 52.51 1pyu n ASN 51 Cb 0.19 -0.04 0.00 0.00 -2.08 0.00 0.00 39.78 37.85 1pyu n ASN 51 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 1pyu n GLY 52 N 0.27 0.68 3.77 4.83 0.00 0.62 -5.01 105.19 110.35 1pyu n GLY 52 Ca 0.04 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.69 1pyu n GLY 52 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pyu s LYS 53 N -0.34 3.90 -0.07 1.61 1.02 -1.25 -4.75 119.74 119.87 1pyu s LYS 53 Ca 0.00 1.85 0.01 0.00 0.02 0.00 0.00 55.97 57.85 1pyu s LYS 53 Cb 0.00 -2.56 0.02 0.00 -0.52 0.00 0.00 37.83 34.77 1pyu s LYS 53 CO 0.00 -0.45 -0.09 1.03 -0.92 0.00 0.00 175.35 174.92 1pyu s ARG 54 N -2.48 1.39 0.15 1.68 0.52 -1.26 -0.54 118.95 118.41 1pyu s ARG 54 Ca 0.60 -0.28 -0.11 0.00 -0.52 0.00 0.00 55.73 55.42 1pyu s ARG 54 Cb -0.31 -1.26 0.00 0.00 0.52 0.00 0.00 34.95 33.90 1pyu s ARG 54 CO 0.38 -0.07 0.31 -0.59 0.02 0.00 0.00 175.30 175.35 1pyu s PHE 55 N 0.96 0.21 -0.00 -0.53 -0.71 -0.62 -5.02 117.98 112.27 1pyu s PHE 55 Ca -0.10 -0.59 0.06 0.00 -1.04 0.00 0.00 56.93 55.27 1pyu s PHE 55 Cb -0.15 0.04 -0.02 0.00 -1.21 0.00 0.00 43.02 41.68 1pyu s PHE 55 CO 0.00 -0.71 -0.20 -1.54 -1.34 0.00 0.00 175.22 171.44 1pyu s SER 56 N -2.92 2.31 0.00 1.98 1.04 -1.26 -0.60 113.70 114.24 1pyu s SER 56 Ca 0.12 -0.39 0.00 0.00 0.48 0.00 0.00 55.95 56.16 1pyu s SER 56 Cb 0.03 -0.24 0.00 0.00 0.10 0.00 0.00 66.02 65.91 1pyu s SER 56 CO -0.04 0.22 0.00 1.07 0.98 0.00 0.00 173.24 175.47 1pyu n THR 57 N 2.42 0.00 -4.18 2.02 5.66 -0.10 -5.00 114.28 115.10 1pyu n THR 57 Ca -0.16 0.00 -0.11 0.00 -3.05 0.00 0.00 64.05 60.74 1pyu n THR 57 Cb 0.53 0.00 -0.10 0.00 -1.55 0.00 0.00 70.33 69.21 1pyu n THR 57 CO 0.00 0.00 0.00 -0.72 -3.05 0.00 0.00 175.07 171.30 1pyu s TYR 58 N -0.07 0.93 -0.03 1.09 1.13 -1.26 -1.42 117.35 117.72 1pyu s TYR 58 Ca 0.00 -0.96 -0.14 0.00 -1.41 0.00 0.00 57.07 54.56 1pyu s TYR 58 Cb 0.00 -0.54 -0.05 0.00 -1.10 0.00 0.00 41.96 40.27 1pyu s TYR 58 CO 0.00 -0.19 0.38 0.00 -2.51 0.00 0.00 175.55 173.24 1pyu s ALA 59 N -3.66 3.69 0.17 9.51 0.00 -0.21 -2.35 121.76 128.90 1pyu s ALA 59 Ca 0.14 -0.26 0.08 0.00 0.00 0.00 0.00 51.96 51.92 1pyu s ALA 59 Cb 0.06 -2.37 -0.04 0.00 0.00 0.00 0.00 23.12 20.76 1pyu s ALA 59 CO -0.03 0.43 -0.17 0.96 0.00 0.00 0.00 175.76 176.95 1pyu s ILE 60 N -0.83 1.74 0.07 0.00 -4.36 -0.44 -0.04 121.20 117.34 1pyu s ILE 60 Ca 0.23 -1.94 -0.27 0.00 -0.26 0.00 0.00 60.65 58.40 1pyu s ILE 60 Cb -0.16 -1.83 -0.05 0.00 1.25 0.00 0.00 42.46 41.66 1pyu s ILE 60 CO 0.12 -0.38 0.86 0.00 0.24 0.00 0.00 174.94 175.78 1pyu s ALA 61 N -2.21 3.30 0.35 2.27 0.00 -1.26 -0.95 121.76 123.26 1pyu s ALA 61 Ca 0.16 0.42 0.07 0.00 0.00 0.00 0.00 51.96 52.61 1pyu s ALA 61 Cb -0.05 -3.14 -0.01 0.00 0.00 0.00 0.00 23.12 19.92 1pyu s ALA 61 CO 0.06 0.01 0.43 0.00 0.00 0.00 0.00 175.76 176.26 1pyu s ALA 62 N 0.04 4.16 0.33 0.00 0.00 0.41 -4.70 121.76 122.01 1pyu s ALA 62 Ca 0.43 -1.56 -0.29 0.00 0.00 0.00 0.00 51.96 50.54 1pyu s ALA 62 Cb -0.22 -1.50 -0.12 0.00 0.00 0.00 0.00 23.12 21.28 1pyu s ALA 62 CO 0.26 -0.07 1.45 0.39 0.00 0.00 0.00 175.76 177.80 1pyu n GLU 63 N -1.59 2.45 -1.73 0.00 1.02 -1.26 -1.83 120.64 117.69 1pyu n GLU 63 Ca 0.01 0.86 -0.42 0.00 -0.02 0.00 0.00 57.16 57.59 1pyu n GLU 63 Cb 0.59 -2.56 -0.02 0.00 -0.02 0.00 0.00 31.44 29.43 1pyu n GLU 63 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 1pyu n ARG 64 N 1.16 2.68 -0.56 3.49 1.74 -1.26 -1.82 116.66 122.10 1pyu n ARG 64 Ca 0.06 0.96 0.00 0.00 -0.77 0.00 0.00 57.85 58.10 1pyu n ARG 64 Cb 0.36 -2.76 0.00 0.00 -1.02 0.00 0.00 32.46 29.04 1pyu n ARG 64 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1pyu n GLY 65 N 2.87 1.26 0.19 -0.13 0.00 -1.26 -4.91 105.19 103.21 1pyu n GLY 65 Ca 0.12 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.19 1pyu n GLY 65 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1pyu h SER 66 N 0.00 0.00 -2.64 1.61 4.64 -1.72 -3.47 113.55 111.97 1pyu h SER 66 Ca 0.00 0.00 -0.34 0.00 -0.47 0.00 0.00 61.79 60.98 1pyu h SER 66 Cb 0.00 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.03 1pyu h SER 66 CO 0.00 0.37 -0.39 0.54 -0.87 0.00 0.00 176.83 176.49 1pyu n ARG 67 N -3.49 -1.75 -2.46 4.77 1.74 -1.26 -4.96 116.66 109.25 1pyu n ARG 67 Ca -0.00 0.87 -0.41 0.00 -0.77 0.00 0.00 57.85 57.54 1pyu n ARG 67 Cb 0.52 -5.39 -0.04 0.00 -1.02 0.00 0.00 32.46 26.53 1pyu n ARG 67 CO 0.00 0.00 0.00 0.42 -1.52 0.00 0.00 177.63 176.53 1pyu s ILE 68 N -2.69 3.68 -0.34 0.55 1.01 -1.26 -4.87 121.20 117.28 1pyu s ILE 68 Ca 0.00 1.49 0.01 0.00 0.00 0.00 0.00 60.65 62.14 1pyu s ILE 68 Cb 0.00 -3.95 0.11 0.00 0.01 0.00 0.00 42.46 38.63 1pyu s ILE 68 CO 0.00 0.27 0.12 -0.63 0.00 0.00 0.00 174.94 174.70 1pyu s ILE 69 N -0.38 1.26 -0.26 2.92 -1.09 -1.25 -1.82 121.20 120.58 1pyu s ILE 69 Ca 0.49 -1.83 -0.05 0.00 -2.23 0.00 0.00 60.65 57.03 1pyu s ILE 69 Cb -0.31 -1.94 -0.00 0.00 -1.58 0.00 0.00 42.46 38.63 1pyu s ILE 69 CO 0.37 -0.71 0.02 -0.55 -1.23 0.00 0.00 174.94 172.84 1pyu s SER 70 N 1.20 4.76 -0.42 3.58 0.15 0.00 -4.97 113.70 118.01 1pyu s SER 70 Ca 0.12 -0.54 -0.18 0.00 0.70 0.00 0.00 55.95 56.05 1pyu s SER 70 Cb -0.19 -1.81 0.02 0.00 -1.71 0.00 0.00 66.02 62.32 1pyu s SER 70 CO -0.17 -0.10 0.50 -0.69 1.20 0.00 0.00 173.24 173.99 1pyu s VAL 71 N 1.49 5.01 0.29 4.45 1.01 -1.26 -0.89 120.40 130.50 1pyu s VAL 71 Ca 0.04 -0.13 0.08 0.00 0.00 0.00 0.00 61.98 61.96 1pyu s VAL 71 Cb -0.16 -4.07 -0.03 0.00 0.00 0.00 0.00 36.38 32.12 1pyu s VAL 71 CO -0.00 -0.44 0.20 0.20 0.00 0.00 0.00 175.10 175.06 1pyu s ASN 72 N 1.86 5.26 0.90 3.32 0.01 -0.17 -4.16 114.94 121.96 1pyu s ASN 72 Ca 0.16 -0.43 0.00 0.00 -0.71 0.00 0.00 52.86 51.88 1pyu s ASN 72 Cb -0.16 -1.13 0.00 0.00 0.41 0.00 0.00 41.25 40.37 1pyu s ASN 72 CO 0.15 -0.17 0.00 0.61 -1.51 0.00 0.00 177.10 176.18 1pyu n GLY 73 N -1.21 1.88 0.37 0.66 0.00 -1.26 -2.80 105.19 102.82 1pyu n GLY 73 Ca -0.05 -0.53 0.16 0.00 0.00 0.00 0.00 46.02 45.60 1pyu n GLY 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pyu h ALA 74 N -0.90 2.27 0.00 4.61 0.00 -1.96 -1.63 119.26 121.65 1pyu h ALA 74 Ca 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.90 1pyu h ALA 74 Cb 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 17.79 17.77 1pyu h ALA 74 CO 0.00 -0.42 -0.02 0.00 0.00 0.00 0.00 179.25 178.82 1pyu h ALA 75 N 1.72 1.18 0.00 0.00 0.00 -1.87 -2.12 119.26 118.16 1pyu h ALA 75 Ca 0.27 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.17 1pyu h ALA 75 Cb 0.81 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.60 1pyu h ALA 75 CO -0.05 0.02 0.00 0.00 0.00 0.00 0.00 179.25 179.22 1pyu h ALA 76 N 1.98 1.00 0.00 0.00 0.00 -1.41 0.10 119.26 120.94 1pyu h ALA 76 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1pyu h ALA 76 Cb 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.88 1pyu h ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 179.25 179.97 1pyu n HIS 77 N -2.51 0.28 0.37 0.00 8.25 -0.80 -3.86 115.22 116.95 1pyu n HIS 77 Ca -0.02 0.09 0.04 0.00 -0.26 0.00 0.00 57.72 57.57 1pyu n HIS 77 Cb 0.06 -0.65 -0.03 0.00 1.12 0.00 0.00 29.99 30.50 1pyu n HIS 77 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1pyu s ALA 79 N -1.53 -0.99 0.19 0.00 0.00 -1.15 -4.79 121.76 113.49 1pyu s ALA 79 Ca 0.05 0.45 0.07 0.00 0.00 0.00 0.00 51.96 52.52 1pyu s ALA 79 Cb 0.06 0.16 -0.05 0.00 0.00 0.00 0.00 23.12 23.29 1pyu s ALA 79 CO 0.28 -0.34 -0.13 -1.12 0.00 0.00 0.00 175.76 174.44 1pyu s SER 80 N -1.55 2.37 0.19 0.00 0.01 -1.26 -4.67 113.70 108.79 1pyu s SER 80 Ca -0.10 -1.01 -0.33 0.00 1.31 0.00 0.00 55.95 55.82 1pyu s SER 80 Cb -0.03 -0.10 -0.13 0.00 0.21 0.00 0.00 66.02 65.97 1pyu s SER 80 CO 0.03 -0.20 1.66 0.52 0.41 0.00 0.00 173.24 175.65 1pyu n VAL 81 N -0.29 0.05 0.00 3.43 0.31 -1.26 -1.60 118.33 118.97 1pyu n VAL 81 Ca -0.09 -0.01 0.00 0.00 -0.01 0.00 0.00 64.34 64.23 1pyu n VAL 81 Cb 0.60 -1.80 0.00 0.00 -0.91 0.00 0.00 33.84 31.73 1pyu n VAL 81 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1pyu n GLY 82 N 3.67 3.43 3.77 2.92 0.00 -1.26 -5.06 105.19 112.65 1pyu n GLY 82 Ca 0.16 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.79 1pyu n GLY 82 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1pyu s ASP 83 N -0.97 6.24 -0.20 1.61 1.01 -0.63 -5.00 116.67 118.74 1pyu s ASP 83 Ca 0.00 2.58 -0.16 0.00 0.71 0.00 0.00 52.55 55.68 1pyu s ASP 83 Cb 0.00 -2.63 -0.04 0.00 1.01 0.00 0.00 42.92 41.26 1pyu s ASP 83 CO 0.00 -0.89 0.39 -0.63 0.21 0.00 0.00 175.17 174.25 1pyu s ILE 84 N -1.32 5.20 0.18 0.77 -1.09 -1.26 -4.98 121.20 118.71 1pyu s ILE 84 Ca 0.59 0.71 0.06 0.00 -2.23 0.00 0.00 60.65 59.78 1pyu s ILE 84 Cb -0.36 -3.73 -0.05 0.00 -1.58 0.00 0.00 42.46 36.75 1pyu s ILE 84 CO 0.46 0.26 -0.12 0.68 -1.23 0.00 0.00 174.94 174.99 1pyu s VAL 85 N 1.24 1.48 -0.13 2.92 -7.23 -1.26 -0.76 120.40 116.65 1pyu s VAL 85 Ca 0.19 -2.14 -0.01 0.00 -1.81 0.00 0.00 61.98 58.21 1pyu s VAL 85 Cb -0.15 -1.97 -0.02 0.00 0.56 0.00 0.00 36.38 34.81 1pyu s VAL 85 CO 0.08 -0.66 -0.11 -0.63 -0.31 0.00 0.00 175.10 173.47 1pyu s ILE 86 N -3.14 3.24 -0.19 -0.62 1.01 0.08 -4.92 121.20 116.66 1pyu s ILE 86 Ca 0.20 -0.59 -0.01 0.00 0.00 0.00 0.00 60.65 60.25 1pyu s ILE 86 Cb 0.01 -2.38 0.01 0.00 0.01 0.00 0.00 42.46 40.11 1pyu s ILE 86 CO 0.04 0.52 -0.15 -0.63 0.00 0.00 0.00 174.94 174.72 1pyu s ILE 87 N 0.34 2.53 0.07 2.92 1.01 -1.26 -0.71 121.20 126.09 1pyu s ILE 87 Ca -0.09 -0.78 0.06 0.00 0.00 0.00 0.00 60.65 59.83 1pyu s ILE 87 Cb -0.15 -2.09 -0.03 0.00 0.01 0.00 0.00 42.46 40.19 1pyu s ILE 87 CO 0.05 0.50 -0.17 0.00 0.00 0.00 0.00 174.94 175.33 1pyu s ALA 88 N 1.30 1.40 0.13 9.38 0.00 0.00 -4.97 121.76 129.00 1pyu s ALA 88 Ca 0.04 -1.03 0.09 0.00 0.00 0.00 0.00 51.96 51.06 1pyu s ALA 88 Cb -0.14 -0.18 -0.04 0.00 0.00 0.00 0.00 23.12 22.77 1pyu s ALA 88 CO -0.09 0.25 -0.22 -1.54 0.00 0.00 0.00 175.76 174.17 1pyu s SER 89 N -1.60 2.78 0.02 0.00 1.04 -1.26 -0.70 113.70 113.99 1pyu s SER 89 Ca 0.02 -0.75 0.06 0.00 0.48 0.00 0.00 55.95 55.76 1pyu s SER 89 Cb -0.09 -0.17 -0.02 0.00 0.10 0.00 0.00 66.02 65.84 1pyu s SER 89 CO 0.03 0.06 -0.19 -0.36 0.98 0.00 0.00 173.24 173.76 1pyu s PHE 90 N -1.40 1.69 0.21 5.02 0.40 -1.26 -5.05 117.98 117.59 1pyu s PHE 90 Ca 0.11 -0.35 0.07 0.00 -0.60 0.00 0.00 56.93 56.16 1pyu s PHE 90 Cb -0.09 -1.03 -0.05 0.00 0.51 0.00 0.00 43.02 42.36 1pyu s PHE 90 CO 0.06 0.04 -0.12 0.14 0.70 0.00 0.00 175.22 176.04 1pyu s VAL 91 N -0.68 1.63 0.09 -0.44 -7.23 -1.26 -5.03 120.40 107.48 1pyu s VAL 91 Ca 0.07 -2.18 0.05 0.00 -1.81 0.00 0.00 61.98 58.11 1pyu s VAL 91 Cb -0.08 -2.08 -0.04 0.00 0.56 0.00 0.00 36.38 34.74 1pyu s VAL 91 CO 0.01 -0.57 -0.02 0.42 -0.31 0.00 0.00 175.10 174.62 1pyu s THR 92 N -3.04 3.86 0.11 5.32 -4.23 -1.26 -5.12 115.64 111.28 1pyu s THR 92 Ca 0.23 -1.05 -0.25 0.00 -1.18 0.00 0.00 61.69 59.44 1pyu s THR 92 Cb 0.00 -2.83 0.08 0.00 1.34 0.00 0.00 72.50 71.09 1pyu s THR 92 CO 0.07 0.12 0.71 0.00 -0.54 0.00 0.00 174.62 174.98 1pyu s MET 93 N -2.27 1.13 0.93 3.99 0.23 -1.26 -5.14 119.30 116.92 1pyu s MET 93 Ca 0.25 -0.43 -0.11 0.00 -1.03 0.00 0.00 55.69 54.37 1pyu s MET 93 Cb -0.12 0.51 0.15 0.00 -1.53 0.00 0.00 34.83 33.85 1pyu s MET 93 CO 0.17 -0.50 1.11 -2.14 -2.03 0.00 0.00 175.02 171.64 1pyu s PRO 94 N -3.52 0.91 0.17 3.16 0.02 -1.26 -4.73 135.00 129.75 1pyu s PRO 94 Ca 0.03 1.30 -0.14 0.00 0.02 0.00 0.00 61.00 62.21 1pyu s PRO 94 Cb -0.01 -1.73 0.11 0.00 0.02 0.00 0.00 34.50 32.88 1pyu s PRO 94 CO -0.11 -2.62 1.79 0.22 -0.33 0.00 0.00 177.00 175.96 1pyu h ASP 95 N -1.85 0.39 -0.75 2.53 3.58 -2.02 -1.07 116.42 117.23 1pyu h ASP 95 Ca -0.47 0.02 -0.05 0.00 0.42 0.00 0.00 57.03 56.95 1pyu h ASP 95 Cb 1.27 -0.06 -0.03 0.00 1.72 0.00 0.00 39.33 42.23 1pyu h ASP 95 CO 0.46 0.28 0.28 -0.08 -2.88 0.00 0.00 179.24 177.29 1pyu h GLU 96 N 0.51 1.13 -0.57 0.28 4.81 -2.00 -1.10 114.58 117.64 1pyu h GLU 96 Ca 0.21 -0.22 -0.06 0.00 -0.13 0.00 0.00 59.36 59.15 1pyu h GLU 96 Cb 0.08 -0.18 -0.02 0.00 0.63 0.00 0.00 28.75 29.26 1pyu h GLU 96 CO -0.13 0.94 0.11 0.93 -0.73 0.00 0.00 179.01 180.13 1pyu h GLU 97 N 1.09 0.94 -0.43 1.92 5.08 -1.85 -2.85 114.58 118.48 1pyu h GLU 97 Ca 0.25 -0.24 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 1pyu h GLU 97 Cb 0.24 -0.11 -0.02 0.00 0.50 0.00 0.00 28.75 29.36 1pyu h GLU 97 CO -0.02 0.89 0.23 0.00 -1.00 0.00 0.00 179.01 179.11 1pyu h ALA 98 N 1.01 1.60 0.00 3.43 0.00 -0.59 -1.99 119.26 122.72 1pyu h ALA 98 Ca 0.18 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1pyu h ALA 98 Cb 0.39 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1pyu h ALA 98 CO 0.01 0.34 0.00 0.00 0.00 0.00 0.00 179.25 179.59 1pyu h ARG 99 N 0.59 0.00 -0.12 0.00 3.08 -0.97 -2.96 114.38 113.99 1pyu h ARG 99 Ca 0.15 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.20 1pyu h ARG 99 Cb 0.03 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.08 1pyu h ARG 99 CO -0.02 0.00 0.00 0.25 -1.07 0.00 0.00 179.97 179.13 1pyu n THR 100 N -2.67 0.65 -2.21 2.04 -2.24 -0.98 -5.05 114.28 103.82 1pyu n THR 100 Ca 0.02 -0.83 -0.41 0.00 -2.27 0.00 0.00 64.05 60.57 1pyu n THR 100 Cb 0.32 0.72 -0.03 0.00 -2.10 0.00 0.00 70.33 69.23 1pyu n THR 100 CO 0.00 0.00 0.00 0.86 -0.57 0.00 0.00 175.07 175.36 1pyu s TRP 101 N -0.82 3.22 -0.23 4.78 -0.11 -0.79 -5.03 118.94 119.95 1pyu s TRP 101 Ca 0.10 1.39 0.02 0.00 1.22 0.00 0.00 56.10 58.84 1pyu s TRP 101 Cb 0.06 -3.58 0.05 0.00 -1.50 0.00 0.00 33.47 28.49 1pyu s TRP 101 CO 0.08 -1.64 -0.13 1.03 -4.62 0.00 0.00 176.95 171.67 1pyu s ARG 102 N -1.13 2.40 0.67 5.86 0.52 -1.26 -5.06 118.95 120.95 1pyu s ARG 102 Ca 0.51 -1.13 -0.16 0.00 -0.52 0.00 0.00 55.73 54.43 1pyu s ARG 102 Cb -0.37 -2.73 0.01 0.00 0.52 0.00 0.00 34.95 32.37 1pyu s ARG 102 CO 0.46 -0.45 1.19 -2.14 0.02 0.00 0.00 175.30 174.37 1pyu s PRO 103 N 1.20 2.54 -0.49 3.54 0.02 -1.26 -4.98 135.00 135.57 1pyu s PRO 103 Ca -0.04 1.71 -0.22 0.00 0.02 0.00 0.00 61.00 62.46 1pyu s PRO 103 Cb -0.18 -1.89 0.04 0.00 0.02 0.00 0.00 34.50 32.49 1pyu s PRO 103 CO -0.08 -1.51 0.78 -0.80 -0.33 0.00 0.00 177.00 175.06 1pyu s ASN 104 N -2.00 6.33 -0.15 2.53 0.01 -1.26 -5.04 114.94 115.36 1pyu s ASN 104 Ca 0.74 -0.39 0.00 0.00 -0.71 0.00 0.00 52.86 52.50 1pyu s ASN 104 Cb -0.28 -2.37 -0.00 0.00 0.41 0.00 0.00 41.25 39.01 1pyu s ASN 104 CO 0.40 -0.99 -0.15 -0.69 -1.51 0.00 0.00 177.10 174.16 1pyu s VAL 105 N 3.28 2.67 -0.14 1.60 1.01 -1.26 -4.53 120.40 123.03 1pyu s VAL 105 Ca 0.26 -0.77 -0.02 0.00 0.00 0.00 0.00 61.98 61.45 1pyu s VAL 105 Cb -0.14 -2.12 -0.02 0.00 0.00 0.00 0.00 36.38 34.10 1pyu s VAL 105 CO 0.19 0.52 -0.08 0.00 0.00 0.00 0.00 175.10 175.72 1pyu s ALA 106 N 0.74 2.82 0.01 5.51 0.00 -1.26 -4.95 121.76 124.63 1pyu s ALA 106 Ca -0.07 -0.85 0.02 0.00 0.00 0.00 0.00 51.96 51.06 1pyu s ALA 106 Cb -0.15 -1.38 -0.04 0.00 0.00 0.00 0.00 23.12 21.55 1pyu s ALA 106 CO 0.01 0.25 0.01 0.71 0.00 0.00 0.00 175.76 176.74 1pyu s TYR 107 N 0.30 3.09 0.10 0.00 2.02 -1.26 -5.02 117.35 116.58 1pyu s TYR 107 Ca -0.07 0.08 0.07 0.00 -0.37 0.00 0.00 57.07 56.78 1pyu s TYR 107 Cb -0.15 -1.66 -0.03 0.00 -0.40 0.00 0.00 41.96 39.72 1pyu s TYR 107 CO 0.04 0.47 -0.17 -0.06 -1.57 0.00 0.00 175.55 174.27 1pyu s PHE 108 N -1.13 1.48 0.15 2.71 0.40 -1.26 -0.01 117.98 120.32 1pyu s PHE 108 Ca 0.21 -0.46 -0.10 0.00 -0.60 0.00 0.00 56.93 55.98 1pyu s PHE 108 Cb -0.12 -0.81 -0.00 0.00 0.51 0.00 0.00 43.02 42.60 1pyu s PHE 108 CO 0.12 0.14 0.29 -1.83 0.70 0.00 0.00 175.22 174.64 1pyu s GLU 109 N -2.01 1.12 6.94 0.44 -1.05 -0.60 -4.93 118.70 118.61 1pyu s GLU 109 Ca 0.04 -1.10 0.00 0.00 -0.15 0.00 0.00 54.97 53.75 1pyu s GLU 109 Cb -0.09 0.38 0.00 0.00 -0.44 0.00 0.00 34.13 33.98 1pyu s GLU 109 CO 0.03 -0.41 0.00 0.41 0.95 0.00 0.00 175.26 176.25 1pyu n GLY 110 N -0.20 3.61 2.30 -3.83 0.00 -1.26 -0.66 105.19 105.15 1pyu n GLY 110 Ca -0.09 -0.03 -0.33 0.00 0.00 0.00 0.00 46.02 45.57 1pyu n GLY 110 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1pyu n ASP 111 N 5.19 7.71 -4.17 1.61 2.03 -1.26 -4.57 116.55 123.09 1pyu n ASP 111 Ca 0.00 -2.74 -0.29 0.00 0.52 0.00 0.00 54.79 52.28 1pyu n ASP 111 Cb 0.00 -1.46 -0.07 0.00 -0.72 0.00 0.00 41.12 38.87 1pyu n ASP 111 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 1pyu n ASN 112 N 2.70 0.42 -4.66 1.67 3.02 -1.14 -4.92 115.26 112.34 1pyu n ASN 112 Ca 0.65 -1.17 -0.41 0.00 -0.03 0.00 0.00 54.58 53.62 1pyu n ASN 112 Cb 0.40 -2.18 -0.04 0.00 -0.61 0.00 0.00 39.78 37.35 1pyu n ASN 112 CO 0.00 0.00 0.00 -0.70 -2.62 0.00 0.00 177.26 173.94 1pyu s GLU 113 N -7.05 4.27 -0.19 3.52 2.56 0.17 -4.89 118.70 117.08 1pyu s GLU 113 Ca 0.01 0.97 -0.29 0.00 0.00 0.00 0.00 54.97 55.66 1pyu s GLU 113 Cb -0.01 -3.59 -0.00 0.00 2.00 0.00 0.00 34.13 32.53 1pyu s GLU 113 CO 0.96 -0.35 1.16 1.41 -0.56 0.00 0.00 175.26 177.88 1pyu s MET 114 N 2.25 4.25 -0.02 4.30 1.75 -1.26 -1.56 119.30 129.02 1pyu s MET 114 Ca 0.37 1.53 -0.30 0.00 -1.25 0.00 0.00 55.69 56.04 1pyu s MET 114 Cb -0.16 -3.70 -0.05 0.00 2.84 0.00 0.00 34.83 33.76 1pyu s MET 114 CO 0.11 -0.66 1.34 0.15 -0.65 0.00 0.00 175.02 175.31 1pyu s LYS 115 N 3.31 4.30 0.00 4.11 1.02 0.98 -4.99 119.74 128.47 1pyu s LYS 115 Ca 0.50 1.87 0.24 0.00 0.02 0.00 0.00 55.97 58.61 1pyu s LYS 115 Cb -0.19 -3.57 0.21 0.00 -0.52 0.00 0.00 37.83 33.76 1pyu s LYS 115 CO 0.11 -0.54 1.27 2.89 -0.92 0.00 0.00 175.35 178.17