#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1htl n PRO 2 N 0.00 0.89 -0.00 0.00 -0.04 -1.26 -4.99 135.00 129.60 1htl n PRO 2 Ca 0.00 0.34 0.10 0.00 -0.04 0.00 0.00 63.50 63.89 1htl n PRO 2 Cb 0.00 -1.99 -0.12 0.00 -0.04 0.00 0.00 33.50 31.35 1htl n PRO 2 CO 0.00 0.00 0.00 1.04 -0.04 0.00 0.00 175.50 176.50 1htl n GLN 3 N -0.41 0.32 -4.16 0.54 6.02 -1.26 -4.89 117.38 113.54 1htl n GLN 3 Ca 0.12 -0.03 -0.10 0.00 -0.01 0.00 0.00 57.00 56.98 1htl n GLN 3 Cb 0.45 -1.47 -0.10 0.00 1.02 0.00 0.00 30.24 30.14 1htl n GLN 3 CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 177.06 177.00 1htl s THR 4 N -3.01 0.12 0.15 5.09 -4.23 -1.26 -5.05 115.64 107.45 1htl s THR 4 Ca 0.05 -1.92 -0.13 0.00 -1.18 0.00 0.00 61.69 58.51 1htl s THR 4 Cb 0.15 -2.08 0.03 0.00 1.34 0.00 0.00 72.50 71.94 1htl s THR 4 CO 0.84 -0.43 1.67 -0.29 -0.54 0.00 0.00 174.62 175.87 1htl h ILE 5 N 2.84 1.24 -0.39 2.99 2.10 -1.96 0.04 117.51 124.37 1htl h ILE 5 Ca -0.35 -0.81 0.05 0.00 1.08 0.00 0.00 64.86 64.83 1htl h ILE 5 Cb 1.20 0.79 -0.05 0.00 -1.09 0.00 0.00 36.82 37.68 1htl h ILE 5 CO 0.59 0.30 0.11 0.74 -1.08 0.00 0.00 178.15 178.80 1htl h THR 6 N 0.70 0.85 0.73 2.19 2.02 -1.97 0.93 112.91 118.35 1htl h THR 6 Ca 0.16 -0.09 -0.04 0.00 0.77 0.00 0.00 66.41 67.22 1htl h THR 6 Cb 0.30 0.57 0.01 0.00 -1.74 0.00 0.00 68.15 67.29 1htl h THR 6 CO -0.00 0.05 -0.35 -0.08 0.37 0.00 0.00 175.52 175.50 1htl h GLU 7 N 0.25 -0.95 -0.65 6.66 4.81 -1.94 0.44 114.58 123.21 1htl h GLU 7 Ca 0.18 0.06 0.17 0.00 -0.13 0.00 0.00 59.36 59.64 1htl h GLU 7 Cb 0.19 0.22 -0.03 0.00 0.63 0.00 0.00 28.75 29.75 1htl h GLU 7 CO -0.21 -0.61 0.46 1.25 -0.73 0.00 0.00 179.01 179.17 1htl h LEU 8 N -1.15 0.12 -0.04 1.64 6.46 -0.63 0.32 115.31 122.03 1htl h LEU 8 Ca -0.10 0.01 -0.25 0.00 -0.12 0.00 0.00 57.88 57.41 1htl h LEU 8 Cb 0.78 -0.02 0.01 0.00 -0.73 0.00 0.00 40.66 40.70 1htl h LEU 8 CO 0.17 0.06 -1.08 0.00 -0.62 0.00 0.00 178.44 176.96 1htl n SER 10 N -3.69 0.21 -0.17 0.00 7.64 0.12 -1.80 113.62 115.93 1htl n SER 10 Ca -0.08 0.58 0.15 0.00 1.01 0.00 0.00 58.87 60.53 1htl n SER 10 Cb 0.92 -0.62 0.70 0.00 -1.01 0.00 0.00 64.21 64.20 1htl n SER 10 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1htl n GLU 11 N -1.77 1.03 -4.35 1.43 1.02 -1.17 -4.86 120.64 111.98 1htl n GLU 11 Ca 0.01 -0.34 -0.30 0.00 -0.02 0.00 0.00 57.16 56.51 1htl n GLU 11 Cb 0.07 -1.49 -0.11 0.00 -0.02 0.00 0.00 31.44 29.88 1htl n GLU 11 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 1htl s TYR 12 N -2.20 2.55 0.08 -0.32 1.51 -0.75 -5.12 117.35 113.11 1htl s TYR 12 Ca 0.37 -0.25 -0.18 0.00 -1.01 0.00 0.00 57.07 56.00 1htl s TYR 12 Cb 0.21 -1.37 -0.07 0.00 -0.11 0.00 0.00 41.96 40.62 1htl s TYR 12 CO 0.41 0.37 0.55 1.03 -1.11 0.00 0.00 175.55 176.79 1htl s ARG 13 N -2.04 4.11 -0.57 -0.62 0.52 -1.26 -4.14 118.95 114.95 1htl s ARG 13 Ca 0.18 0.64 0.00 0.00 -0.52 0.00 0.00 55.73 56.03 1htl s ARG 13 Cb -0.11 -3.16 0.00 0.00 0.52 0.00 0.00 34.95 32.21 1htl s ARG 13 CO 0.10 0.60 0.00 0.09 0.02 0.00 0.00 175.30 176.11 1htl n ASN 14 N 1.49 -3.63 -4.76 0.23 4.13 -1.26 -4.99 115.26 106.48 1htl n ASN 14 Ca -0.09 0.13 -0.23 0.00 1.68 0.00 0.00 54.58 56.07 1htl n ASN 14 Cb 0.51 -1.62 -0.06 0.00 -1.54 0.00 0.00 39.78 37.07 1htl n ASN 14 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1htl s THR 15 N -2.20 3.04 -0.28 3.41 -4.23 -1.26 -0.11 115.64 114.01 1htl s THR 15 Ca 0.00 -1.63 -0.21 0.00 -1.18 0.00 0.00 61.69 58.66 1htl s THR 15 Cb 0.00 -3.01 0.11 0.00 1.34 0.00 0.00 72.50 70.94 1htl s THR 15 CO 0.00 -0.16 0.91 0.00 -0.54 0.00 0.00 174.62 174.83 1htl s GLN 16 N -3.88 0.56 0.38 3.99 -2.07 -0.50 -4.86 119.66 113.27 1htl s GLN 16 Ca 0.39 0.78 -0.26 0.00 -1.82 0.00 0.00 55.36 54.45 1htl s GLN 16 Cb -0.03 0.22 -0.09 0.00 -1.09 0.00 0.00 33.01 32.02 1htl s GLN 16 CO 0.23 -0.09 1.18 0.42 -1.32 0.00 0.00 175.29 175.72 1htl s ILE 17 N 0.75 3.12 -0.08 3.63 -1.09 -1.26 -2.88 121.20 123.40 1htl s ILE 17 Ca -0.02 0.98 -0.00 0.00 -2.23 0.00 0.00 60.65 59.37 1htl s ILE 17 Cb -0.05 -3.56 0.02 0.00 -1.58 0.00 0.00 42.46 37.29 1htl s ILE 17 CO -0.09 0.12 -0.04 -0.31 -1.23 0.00 0.00 174.94 173.39 1htl s TYR 18 N -1.36 0.99 -0.42 3.97 1.51 0.03 -4.97 117.35 117.10 1htl s TYR 18 Ca 0.55 -0.38 -0.19 0.00 -1.01 0.00 0.00 57.07 56.05 1htl s TYR 18 Cb -0.32 -0.92 0.02 0.00 -0.11 0.00 0.00 41.96 40.63 1htl s TYR 18 CO 0.40 -0.35 0.54 0.99 -1.11 0.00 0.00 175.55 176.02 1htl s THR 19 N 1.57 4.96 -0.15 -0.71 2.01 -1.26 -0.89 115.64 121.17 1htl s THR 19 Ca 0.00 -0.06 -0.10 0.00 0.31 0.00 0.00 61.69 61.84 1htl s THR 19 Cb -0.13 -4.11 -0.05 0.00 0.01 0.00 0.00 72.50 68.22 1htl s THR 19 CO -0.04 -0.48 -0.09 0.40 -0.69 0.00 0.00 174.62 173.71 1htl h ILE 20 N 5.79 0.16 -6.34 1.82 1.08 -1.48 -3.49 117.51 115.04 1htl h ILE 20 Ca -0.26 -1.19 -0.47 0.00 -0.39 0.00 0.00 64.86 62.55 1htl h ILE 20 Cb 1.11 0.36 -0.03 0.00 -3.07 0.00 0.00 36.82 35.19 1htl h ILE 20 CO 0.84 0.05 -0.84 -3.20 -0.69 0.00 0.00 178.15 174.32 1htl n ASN 21 N -4.61 -1.81 -3.84 1.72 5.15 -0.49 -4.98 115.26 106.40 1htl n ASN 21 Ca -0.10 -0.90 -0.08 0.00 -0.60 0.00 0.00 54.58 52.90 1htl n ASN 21 Cb 0.30 -3.54 -0.03 0.00 -0.53 0.00 0.00 39.78 35.98 1htl n ASN 21 CO 0.00 0.00 0.00 -0.62 1.40 0.00 0.00 177.26 178.04 1htl s ASP 22 N -4.05 -0.24 0.35 1.20 2.15 -1.14 -4.94 116.67 110.01 1htl s ASP 22 Ca 0.21 -0.63 -0.13 0.00 0.43 0.00 0.00 52.55 52.44 1htl s ASP 22 Cb -0.11 0.66 -0.08 0.00 -0.30 0.00 0.00 42.92 43.09 1htl s ASP 22 CO 0.85 -1.22 0.74 -1.59 -0.17 0.00 0.00 175.17 173.78 1htl s LYS 23 N -3.92 3.90 0.66 4.34 -2.85 -1.26 -0.74 119.74 119.87 1htl s LYS 23 Ca 0.13 0.57 -0.17 0.00 -1.00 0.00 0.00 55.97 55.49 1htl s LYS 23 Cb -0.03 -2.43 -0.00 0.00 -2.06 0.00 0.00 37.83 33.31 1htl s LYS 23 CO 0.04 0.09 1.23 0.42 0.10 0.00 0.00 175.35 177.24 1htl s ILE 24 N -2.12 2.34 -0.15 3.79 1.01 -1.26 -4.80 121.20 120.01 1htl s ILE 24 Ca 0.53 0.19 0.06 0.00 0.00 0.00 0.00 60.65 61.43 1htl s ILE 24 Cb -0.10 -2.95 -0.14 0.00 0.01 0.00 0.00 42.46 39.28 1htl s ILE 24 CO 0.23 -0.06 -0.05 -0.11 0.00 0.00 0.00 174.94 174.94 1htl n LEU 25 N -2.11 1.54 -4.00 2.97 7.94 -0.04 -5.00 117.00 118.30 1htl n LEU 25 Ca 0.14 -0.05 -0.13 0.00 -1.11 0.00 0.00 56.01 54.86 1htl n LEU 25 Cb 0.49 -0.15 -0.13 0.00 0.53 0.00 0.00 43.42 44.17 1htl n LEU 25 CO 0.46 0.56 -0.39 -0.55 -1.11 0.00 0.00 177.39 176.36 1htl s SER 26 N -5.14 0.63 -0.07 1.96 0.15 -1.08 -4.97 113.70 105.19 1htl s SER 26 Ca -0.15 -0.36 0.01 0.00 0.70 0.00 0.00 55.95 56.15 1htl s SER 26 Cb 0.05 0.01 0.02 0.00 -1.71 0.00 0.00 66.02 64.39 1htl s SER 26 CO 0.46 -0.12 -0.07 -0.47 1.20 0.00 0.00 173.24 174.24 1htl s TYR 27 N -0.88 1.14 -0.08 3.44 5.04 -1.26 -2.72 117.35 122.04 1htl s TYR 27 Ca -0.06 -0.44 0.00 0.00 -2.44 0.00 0.00 57.07 54.13 1htl s TYR 27 Cb -0.07 -0.95 0.02 0.00 0.35 0.00 0.00 41.96 41.32 1htl s TYR 27 CO 0.00 -0.31 -0.05 0.99 -1.34 0.00 0.00 175.55 174.83 1htl s THR 28 N 1.16 0.72 -0.03 4.34 2.01 -0.30 -4.99 115.64 118.56 1htl s THR 28 Ca -0.06 -0.15 0.07 0.00 0.31 0.00 0.00 61.69 61.85 1htl s THR 28 Cb -0.14 -0.77 -0.02 0.00 0.01 0.00 0.00 72.50 71.59 1htl s THR 28 CO -0.01 0.30 -0.23 -0.70 -0.69 0.00 0.00 174.62 173.28 1htl s GLU 29 N 1.43 1.98 -0.05 4.92 2.12 -1.26 -0.26 118.70 127.58 1htl s GLU 29 Ca -0.02 -0.82 0.03 0.00 0.36 0.00 0.00 54.97 54.51 1htl s GLU 29 Cb -0.13 -1.85 0.01 0.00 0.26 0.00 0.00 34.13 32.41 1htl s GLU 29 CO -0.04 0.46 -0.11 0.45 -0.54 0.00 0.00 175.26 175.48 1htl s SER 30 N -0.44 1.58 0.00 -1.70 0.15 -0.29 -4.96 113.70 108.04 1htl s SER 30 Ca 0.06 -0.26 0.14 0.00 0.70 0.00 0.00 55.95 56.60 1htl s SER 30 Cb -0.10 -0.60 0.37 0.00 -1.71 0.00 0.00 66.02 63.98 1htl s SER 30 CO 0.00 0.05 1.29 1.15 1.20 0.00 0.00 173.24 176.94 1htl n MET 31 N 3.57 2.63 -1.77 5.44 0.00 -1.26 -2.45 117.12 123.27 1htl n MET 31 Ca -0.21 -2.13 -0.41 0.00 0.00 0.00 0.00 57.70 54.95 1htl n MET 31 Cb 0.53 -1.35 -0.00 0.00 0.00 0.00 0.00 33.22 32.39 1htl n MET 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 1htl s ALA 32 N -1.03 3.64 0.32 3.17 0.00 -1.26 -4.82 121.76 121.78 1htl s ALA 32 Ca 0.29 1.60 -0.27 0.00 0.00 0.00 0.00 51.96 53.58 1htl s ALA 32 Cb 0.16 -3.63 -0.14 0.00 0.00 0.00 0.00 23.12 19.51 1htl s ALA 32 CO 0.21 -1.06 0.90 0.41 0.00 0.00 0.00 175.76 176.22 1htl n GLY 33 N 1.00 -0.55 2.20 0.00 0.00 -1.26 -1.43 105.19 105.15 1htl n GLY 33 Ca 0.03 0.26 -0.15 0.00 0.00 0.00 0.00 46.02 46.16 1htl n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1htl n LYS 34 N 0.63 -1.40 -2.72 1.61 5.02 -1.26 -4.69 118.16 115.35 1htl n LYS 34 Ca 0.10 0.89 -0.01 0.00 -2.02 0.00 0.00 58.31 57.28 1htl n LYS 34 Cb 0.34 -5.21 0.09 0.00 -0.02 0.00 0.00 35.03 30.22 1htl n LYS 34 CO 0.00 0.00 0.00 0.54 -0.52 0.00 0.00 177.40 177.42 1htl n ARG 35 N -2.10 1.52 -2.62 1.97 5.12 -0.51 -5.03 116.66 115.00 1htl n ARG 35 Ca -0.16 -2.30 -0.41 0.00 -1.93 0.00 0.00 57.85 53.05 1htl n ARG 35 Cb 0.52 -0.54 -0.03 0.00 -1.16 0.00 0.00 32.46 31.25 1htl n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1htl s GLU 36 N -1.73 3.43 0.29 5.56 8.01 -1.18 -4.27 118.70 128.80 1htl s GLU 36 Ca 0.18 -0.88 -0.08 0.00 0.01 0.00 0.00 54.97 54.20 1htl s GLU 36 Cb 0.38 -4.85 -0.00 0.00 -4.31 0.00 0.00 34.13 25.35 1htl s GLU 36 CO -0.09 -2.12 0.46 0.00 0.01 0.00 0.00 175.26 173.53 1htl s MET 37 N 4.92 1.70 -0.06 1.61 0.23 -1.03 -4.07 119.30 122.61 1htl s MET 37 Ca 0.39 -1.50 0.03 0.00 -1.03 0.00 0.00 55.69 53.58 1htl s MET 37 Cb -0.04 0.45 0.01 0.00 -1.53 0.00 0.00 34.83 33.71 1htl s MET 37 CO -0.00 -0.70 -0.13 0.08 -2.03 0.00 0.00 175.02 172.23 1htl s VAL 38 N -3.54 1.18 -0.09 5.16 1.01 -1.22 -1.13 120.40 121.77 1htl s VAL 38 Ca 0.27 -0.53 0.04 0.00 0.00 0.00 0.00 61.98 61.76 1htl s VAL 38 Cb -0.00 -1.05 -0.01 0.00 0.00 0.00 0.00 36.38 35.32 1htl s VAL 38 CO 0.14 0.36 -0.23 -0.63 0.00 0.00 0.00 175.10 174.74 1htl s ILE 39 N 0.47 2.17 -0.02 2.22 1.01 0.63 -1.06 121.20 126.61 1htl s ILE 39 Ca -0.11 -1.00 0.04 0.00 0.00 0.00 0.00 60.65 59.59 1htl s ILE 39 Cb -0.14 -1.82 -0.01 0.00 0.01 0.00 0.00 42.46 40.50 1htl s ILE 39 CO 0.03 0.56 -0.15 0.27 0.00 0.00 0.00 174.94 175.65 1htl s ILE 40 N 0.16 1.24 0.15 2.92 -4.36 0.28 -1.15 121.20 120.45 1htl s ILE 40 Ca -0.13 -0.65 0.08 0.00 -0.26 0.00 0.00 60.65 59.70 1htl s ILE 40 Cb -0.16 -1.05 -0.04 0.00 1.25 0.00 0.00 42.46 42.45 1htl s ILE 40 CO 0.07 0.36 -0.18 0.42 0.24 0.00 0.00 174.94 175.85 1htl s THR 41 N -0.16 1.74 0.42 8.37 -4.23 -1.10 -0.96 115.64 119.71 1htl s THR 41 Ca 0.02 -1.87 0.06 0.00 -1.18 0.00 0.00 61.69 58.72 1htl s THR 41 Cb -0.08 -1.78 -0.07 0.00 1.34 0.00 0.00 72.50 71.91 1htl s THR 41 CO 0.00 -0.32 0.05 -0.36 -0.54 0.00 0.00 174.62 173.45 1htl s PHE 42 N -2.02 2.46 -2.00 3.99 0.08 -0.72 -0.86 117.98 118.91 1htl s PHE 42 Ca 0.14 -0.68 0.24 0.00 0.12 0.00 0.00 56.93 56.75 1htl s PHE 42 Cb -0.06 -1.80 1.42 0.00 -0.57 0.00 0.00 43.02 42.01 1htl s PHE 42 CO 0.06 0.37 1.87 0.36 -0.10 0.00 0.00 175.22 177.77 1htl n LYS 43 N -1.06 0.93 0.00 0.44 2.85 -1.26 -2.29 118.16 117.77 1htl n LYS 43 Ca -0.06 0.00 0.13 0.00 -1.05 0.00 0.00 58.31 57.33 1htl n LYS 43 Cb 0.67 -1.40 0.40 0.00 -0.65 0.00 0.00 35.03 34.04 1htl n LYS 43 CO 0.00 0.00 0.00 -1.13 -0.05 0.00 0.00 177.40 176.22 1htl n SER 44 N -0.90 0.34 0.00 -5.58 3.41 -1.26 -4.93 113.62 104.69 1htl n SER 44 Ca 0.18 -0.02 0.00 0.00 -0.26 0.00 0.00 58.87 58.77 1htl n SER 44 Cb 0.08 -0.03 0.00 0.00 -0.26 0.00 0.00 64.21 64.00 1htl n SER 44 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1htl n GLY 45 N 1.49 0.29 3.76 5.00 0.00 -0.97 -5.08 105.19 109.68 1htl n GLY 45 Ca 0.07 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.73 1htl n GLY 45 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1htl s GLU 46 N -0.89 2.93 -0.03 1.61 0.41 -1.26 -4.84 118.70 116.63 1htl s GLU 46 Ca 0.00 1.74 -0.01 0.00 -0.41 0.00 0.00 54.97 56.30 1htl s GLU 46 Cb 0.00 -1.93 0.03 0.00 -1.78 0.00 0.00 34.13 30.45 1htl s GLU 46 CO 0.00 -1.22 0.04 0.99 -0.49 0.00 0.00 175.26 174.58 1htl s THR 47 N -1.74 -0.05 0.15 3.63 2.01 -1.26 -1.75 115.64 116.64 1htl s THR 47 Ca 0.75 0.27 0.06 0.00 0.31 0.00 0.00 61.69 63.09 1htl s THR 47 Cb -0.28 -0.13 -0.04 0.00 0.01 0.00 0.00 72.50 72.06 1htl s THR 47 CO 0.34 0.13 -0.13 -0.36 -0.69 0.00 0.00 174.62 173.91 1htl s PHE 48 N 1.44 1.43 0.21 4.92 0.08 -0.14 -3.70 117.98 122.22 1htl s PHE 48 Ca -0.04 -0.64 -0.00 0.00 0.12 0.00 0.00 56.93 56.37 1htl s PHE 48 Cb -0.13 -0.71 -0.04 0.00 -0.57 0.00 0.00 43.02 41.56 1htl s PHE 48 CO -0.03 0.18 0.10 1.14 -0.10 0.00 0.00 175.22 176.51 1htl s GLN 49 N -3.36 1.23 -0.18 0.44 -2.07 -0.49 -0.55 119.66 114.68 1htl s GLN 49 Ca 0.16 -1.64 -0.00 0.00 -1.82 0.00 0.00 55.36 52.05 1htl s GLN 49 Cb -0.01 0.06 0.01 0.00 -1.09 0.00 0.00 33.01 31.98 1htl s GLN 49 CO 0.03 -0.33 -0.15 0.08 -1.32 0.00 0.00 175.29 173.60 1htl s VAL 50 N -3.98 2.54 0.57 3.63 1.01 -0.23 -0.58 120.40 123.35 1htl s VAL 50 Ca 0.36 -0.79 -0.17 0.00 0.00 0.00 0.00 61.98 61.38 1htl s VAL 50 Cb 0.07 -2.09 -0.05 0.00 0.00 0.00 0.00 36.38 34.32 1htl s VAL 50 CO 0.11 0.51 1.06 -1.83 0.00 0.00 0.00 175.10 174.95 1htl s GLU 51 N 1.17 3.39 0.28 2.72 -1.05 -1.26 -3.42 118.70 120.52 1htl s GLU 51 Ca 0.01 1.29 -0.30 0.00 -0.15 0.00 0.00 54.97 55.82 1htl s GLU 51 Cb -0.14 -2.04 -0.11 0.00 -0.44 0.00 0.00 34.13 31.40 1htl s GLU 51 CO -0.06 -0.76 1.53 0.08 0.95 0.00 0.00 175.26 177.00 1htl s VAL 52 N -2.28 2.29 0.06 1.83 1.01 -1.26 -4.87 120.40 117.18 1htl s VAL 52 Ca 0.65 0.24 -0.30 0.00 0.00 0.00 0.00 61.98 62.57 1htl s VAL 52 Cb -0.17 -3.16 -0.09 0.00 0.00 0.00 0.00 36.38 32.96 1htl s VAL 52 CO 0.32 0.04 1.91 -2.84 0.00 0.00 0.00 175.10 174.54 1htl s PRO 53 N -0.53 4.14 0.00 2.72 0.02 -1.26 -4.89 135.00 135.20 1htl s PRO 53 Ca 0.61 2.59 0.00 0.00 0.02 0.00 0.00 61.00 64.22 1htl s PRO 53 Cb -0.46 -3.99 0.00 0.00 0.02 0.00 0.00 34.50 30.08 1htl s PRO 53 CO 0.47 -0.92 0.00 0.41 -0.33 0.00 0.00 177.00 176.63 1htl n GLY 54 N 4.43 5.51 0.19 0.52 0.00 -1.26 -5.07 105.19 109.51 1htl n GLY 54 Ca 0.19 -1.11 -0.13 0.00 0.00 0.00 0.00 46.02 44.98 1htl n GLY 54 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1htl h SER 55 N 0.00 0.64 -0.39 1.61 0.02 -2.02 -3.22 113.55 110.20 1htl h SER 55 Ca 0.00 -0.47 -0.24 0.00 -0.84 0.00 0.00 61.79 60.24 1htl h SER 55 Cb 0.00 -0.18 -0.11 0.00 0.14 0.00 0.00 62.40 62.25 1htl h SER 55 CO 0.00 0.98 0.31 0.00 -1.14 0.00 0.00 176.83 176.97 1htl n GLN 56 N -4.36 1.59 -4.36 3.45 3.00 -1.26 -4.80 117.38 110.65 1htl n GLN 56 Ca -0.04 -1.23 -0.29 0.00 -0.01 0.00 0.00 57.00 55.43 1htl n GLN 56 Cb 0.43 -1.48 -0.17 0.00 0.00 0.00 0.00 30.24 29.02 1htl n GLN 56 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.06 176.05 1htl s HIS 57 N -1.40 1.97 1.09 1.08 3.76 -1.22 -5.14 115.29 115.43 1htl s HIS 57 Ca 0.24 -0.96 -0.17 0.00 -0.15 0.00 0.00 55.06 54.03 1htl s HIS 57 Cb 0.19 -1.43 0.24 0.00 1.11 0.00 0.00 32.58 32.68 1htl s HIS 57 CO 0.01 -0.51 1.14 0.96 -0.85 0.00 0.00 174.74 175.50 1htl s ILE 58 N 1.10 1.79 -1.15 0.60 -4.36 -1.26 -4.92 121.20 113.00 1htl s ILE 58 Ca -0.04 0.00 0.28 0.00 -0.26 0.00 0.00 60.65 60.62 1htl s ILE 58 Cb -0.14 -2.60 0.21 0.00 1.25 0.00 0.00 42.46 41.17 1htl s ILE 58 CO -0.03 0.00 1.73 0.47 0.24 0.00 0.00 174.94 177.35 1htl n ASP 59 N -4.38 0.29 0.08 4.36 9.92 -1.26 -3.37 116.55 122.19 1htl n ASP 59 Ca 0.11 -0.02 0.02 0.00 -0.53 0.00 0.00 54.79 54.37 1htl n ASP 59 Cb 0.59 -0.14 -0.03 0.00 -0.64 0.00 0.00 41.12 40.90 1htl n ASP 59 CO 0.00 0.00 0.00 0.77 0.13 0.00 0.00 177.20 178.10 1htl h SER 60 N 0.13 0.00 0.87 -2.24 4.64 -2.03 -3.29 113.55 111.63 1htl h SER 60 Ca 0.00 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.23 1htl h SER 60 Cb 0.47 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.54 1htl h SER 60 CO 0.00 0.51 -0.41 1.56 -0.87 0.00 0.00 176.83 177.62 1htl h GLN 61 N 0.00 0.00 0.16 4.77 4.20 -1.94 -3.26 115.11 119.04 1htl h GLN 61 Ca -0.09 0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.63 1htl h GLN 61 Cb 1.46 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 29.22 1htl h GLN 61 CO 0.05 0.41 -0.21 0.87 -0.67 0.00 0.00 178.83 179.27 1htl h LYS 62 N 0.00 -0.41 0.00 1.46 1.57 -1.67 0.69 116.57 118.20 1htl h LYS 62 Ca -0.00 0.03 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 1htl h LYS 62 Cb 0.95 0.09 -0.00 0.00 0.08 0.00 0.00 32.23 33.36 1htl h LYS 62 CO 0.05 -0.28 -0.04 1.57 -0.57 0.00 0.00 179.45 180.18 1htl h LYS 63 N -0.43 0.00 0.00 3.15 2.10 -1.76 -2.57 116.57 117.07 1htl h LYS 63 Ca 0.01 0.00 -0.09 0.00 -2.00 0.00 0.00 60.65 58.57 1htl h LYS 63 Cb 0.43 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.74 1htl h LYS 63 CO -0.09 0.04 -0.81 0.00 -2.00 0.00 0.00 179.45 176.60 1htl h ALA 64 N 1.96 0.68 -0.06 0.07 0.00 -0.97 -2.95 119.26 117.99 1htl h ALA 64 Ca -0.00 -0.43 -0.21 0.00 0.00 0.00 0.00 54.91 54.27 1htl h ALA 64 Cb 0.29 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1htl h ALA 64 CO 0.01 0.51 -0.85 0.82 0.00 0.00 0.00 179.25 179.74 1htl h ILE 65 N 0.00 1.36 -0.30 0.00 2.04 0.69 -2.84 117.51 118.46 1htl h ILE 65 Ca -0.05 -2.23 -0.06 0.00 1.00 0.00 0.00 64.86 63.51 1htl h ILE 65 Cb 1.32 2.22 -0.01 0.00 -0.74 0.00 0.00 36.82 39.61 1htl h ILE 65 CO 0.04 0.68 -0.06 -0.33 0.00 0.00 0.00 178.15 178.47 1htl h GLU 66 N 0.32 0.57 -0.84 2.37 4.39 -1.61 -2.52 114.58 117.26 1htl h GLU 66 Ca -0.06 -0.21 0.10 0.00 0.34 0.00 0.00 59.36 59.52 1htl h GLU 66 Cb 1.46 -0.03 -0.08 0.00 -0.10 0.00 0.00 28.75 30.00 1htl h GLU 66 CO 0.15 0.76 0.48 -0.09 -1.16 0.00 0.00 179.01 179.15 1htl h ARG 67 N 0.34 0.77 -0.51 2.33 2.43 -1.51 -1.83 114.38 116.40 1htl h ARG 67 Ca 0.08 -0.05 -0.05 0.00 -0.81 0.00 0.00 59.98 59.15 1htl h ARG 67 Cb 0.54 -0.17 -0.02 0.00 -0.42 0.00 0.00 29.97 29.90 1htl h ARG 67 CO 0.03 0.51 0.13 1.98 -1.51 0.00 0.00 179.97 181.11 1htl h MET 68 N 0.79 0.81 -0.89 0.20 4.05 -1.28 -1.41 114.93 117.21 1htl h MET 68 Ca 0.41 -0.19 -0.01 0.00 -0.28 0.00 0.00 59.70 59.62 1htl h MET 68 Cb 0.39 -0.11 -0.04 0.00 -0.80 0.00 0.00 31.60 31.04 1htl h MET 68 CO -0.26 0.78 0.51 0.87 0.23 0.00 0.00 176.91 179.04 1htl h LYS 69 N 0.71 1.22 -0.54 0.39 1.57 -0.93 -0.72 116.57 118.27 1htl h LYS 69 Ca 0.16 -0.13 -0.11 0.00 -1.87 0.00 0.00 60.65 58.70 1htl h LYS 69 Cb 0.32 -0.25 -0.02 0.00 0.08 0.00 0.00 32.23 32.37 1htl h LYS 69 CO 0.00 0.88 -0.10 -0.44 -0.57 0.00 0.00 179.45 179.22 1htl h ASP 70 N 1.23 1.02 -0.65 0.86 3.32 -1.01 -2.47 116.42 118.72 1htl h ASP 70 Ca 0.32 -0.35 -0.05 0.00 0.02 0.00 0.00 57.03 56.97 1htl h ASP 70 Cb -0.01 -0.28 -0.03 0.00 0.22 0.00 0.00 39.33 39.24 1htl h ASP 70 CO -0.05 1.13 0.23 0.74 -1.72 0.00 0.00 179.24 179.57 1htl h THR 71 N 0.89 1.24 -0.41 0.35 2.02 -0.71 -2.93 112.91 113.36 1htl h THR 71 Ca 0.14 -0.80 -0.07 0.00 0.77 0.00 0.00 66.41 66.44 1htl h THR 71 Cb 0.67 0.54 -0.02 0.00 -1.74 0.00 0.00 68.15 67.60 1htl h THR 71 CO 0.05 0.31 -0.04 -0.07 0.37 0.00 0.00 175.52 176.14 1htl h LEU 72 N 0.93 0.65 -0.26 2.58 3.38 -0.98 -1.51 115.31 120.11 1htl h LEU 72 Ca 0.21 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 57.99 1htl h LEU 72 Cb 0.25 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 40.82 1htl h LEU 72 CO -0.01 0.75 0.03 -0.09 0.09 0.00 0.00 178.44 179.21 1htl h ARG 73 N 0.63 0.44 0.00 1.13 2.43 -1.33 -1.68 114.38 116.00 1htl h ARG 73 Ca 0.12 -0.12 -0.12 0.00 -0.81 0.00 0.00 59.98 59.05 1htl h ARG 73 Cb 0.46 -0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 29.94 1htl h ARG 73 CO 0.02 0.57 -0.57 0.97 -1.51 0.00 0.00 179.97 179.45 1htl h ILE 74 N 0.24 1.02 -0.38 1.20 6.09 -1.48 -1.99 117.51 122.21 1htl h ILE 74 Ca 0.08 -2.31 -0.16 0.00 -1.37 0.00 0.00 64.86 61.10 1htl h ILE 74 Cb 0.35 2.41 -0.01 0.00 0.47 0.00 0.00 36.82 40.04 1htl h ILE 74 CO 0.01 0.56 -0.38 0.74 -3.07 0.00 0.00 178.15 176.00 1htl h THR 75 N 0.00 1.27 -0.23 2.19 2.02 -1.27 -2.86 112.91 114.03 1htl h THR 75 Ca -0.01 -1.56 -0.07 0.00 0.77 0.00 0.00 66.41 65.55 1htl h THR 75 Cb 1.36 1.38 -0.01 0.00 -1.74 0.00 0.00 68.15 69.15 1htl h THR 75 CO 0.07 0.52 -0.14 0.22 0.37 0.00 0.00 175.52 176.57 1htl h TYR 76 N 0.76 0.58 -0.77 3.16 3.20 -1.20 -2.31 116.97 120.39 1htl h TYR 76 Ca 0.06 -0.15 -0.02 0.00 3.14 0.00 0.00 58.73 61.76 1htl h TYR 76 Cb 0.98 -0.13 -0.04 0.00 1.54 0.00 0.00 36.73 39.08 1htl h TYR 76 CO 0.06 0.79 0.40 -0.07 -1.64 0.00 0.00 178.16 177.70 1htl h LEU 77 N 0.21 0.97 -0.42 2.82 3.38 -1.38 -3.09 115.31 117.79 1htl h LEU 77 Ca 0.05 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.93 1htl h LEU 77 Cb 0.65 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.15 1htl h LEU 77 CO 0.04 0.80 -0.17 0.35 0.09 0.00 0.00 178.44 179.54 1htl n THR 78 N -4.34 0.00 -2.35 0.22 -2.24 -1.08 -4.98 114.28 99.51 1htl n THR 78 Ca 0.08 -0.11 -0.17 0.00 -2.27 0.00 0.00 64.05 61.58 1htl n THR 78 Cb 0.11 0.20 -0.01 0.00 -2.10 0.00 0.00 70.33 68.53 1htl n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1htl n GLU 79 N -0.70 -1.48 -2.33 -0.78 1.02 -1.04 -4.97 120.64 110.35 1htl n GLU 79 Ca 0.14 0.81 -0.42 0.00 -0.02 0.00 0.00 57.16 57.67 1htl n GLU 79 Cb 0.32 -5.24 -0.03 0.00 -0.02 0.00 0.00 31.44 26.46 1htl n GLU 79 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1htl s THR 80 N -2.85 3.79 0.16 2.62 2.01 -0.90 -4.79 115.64 115.68 1htl s THR 80 Ca 0.01 1.28 -0.30 0.00 0.31 0.00 0.00 61.69 62.99 1htl s THR 80 Cb -0.01 -3.82 -0.07 0.00 0.01 0.00 0.00 72.50 68.61 1htl s THR 80 CO 0.02 0.10 1.07 -0.54 -0.69 0.00 0.00 174.62 174.57 1htl s LYS 81 N 1.12 4.62 0.14 4.92 1.02 -1.26 -4.39 119.74 125.90 1htl s LYS 81 Ca 0.61 1.66 -0.24 0.00 0.02 0.00 0.00 55.97 58.02 1htl s LYS 81 Cb -0.32 -3.30 -0.08 0.00 -0.52 0.00 0.00 37.83 33.62 1htl s LYS 81 CO 0.29 0.11 0.72 0.42 -0.92 0.00 0.00 175.35 175.97 1htl s ILE 82 N -0.19 4.48 0.00 2.17 1.01 0.09 -4.56 121.20 124.19 1htl s ILE 82 Ca 0.49 1.56 0.00 0.00 0.00 0.00 0.00 60.65 62.70 1htl s ILE 82 Cb -0.28 -4.07 0.00 0.00 0.01 0.00 0.00 42.46 38.12 1htl s ILE 82 CO 0.34 0.53 0.00 -0.67 0.00 0.00 0.00 174.94 175.14 1htl n ASP 83 N 1.65 0.00 -4.15 3.58 2.03 0.61 -1.39 116.55 118.89 1htl n ASP 83 Ca -0.07 0.30 -0.23 0.00 0.52 0.00 0.00 54.79 55.32 1htl n ASP 83 Cb 0.49 -0.43 -0.14 0.00 -0.72 0.00 0.00 41.12 40.32 1htl n ASP 83 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 1htl s LYS 84 N -0.86 1.16 -0.03 -0.67 1.02 -1.15 -1.41 119.74 117.81 1htl s LYS 84 Ca 0.00 -0.65 0.05 0.00 0.02 0.00 0.00 55.97 55.39 1htl s LYS 84 Cb 0.00 -1.16 -0.02 0.00 -0.52 0.00 0.00 37.83 36.13 1htl s LYS 84 CO 0.00 0.31 -0.19 -0.51 -0.92 0.00 0.00 175.35 174.04 1htl s LEU 85 N -0.68 2.48 -0.41 3.17 1.43 -0.07 -2.34 118.68 122.27 1htl s LEU 85 Ca 0.05 -0.31 0.03 0.00 -1.03 0.00 0.00 54.13 52.87 1htl s LEU 85 Cb -0.07 -1.47 0.11 0.00 0.03 0.00 0.00 46.19 44.79 1htl s LEU 85 CO 0.00 0.33 0.14 0.00 0.23 0.00 0.00 176.35 177.05 1htl s VAL 87 N 0.60 4.45 -0.35 0.00 -7.23 -1.14 -0.90 120.40 115.83 1htl s VAL 87 Ca 0.12 -1.15 -0.12 0.00 -1.81 0.00 0.00 61.98 59.02 1htl s VAL 87 Cb -0.21 -3.52 0.00 0.00 0.56 0.00 0.00 36.38 33.21 1htl s VAL 87 CO -0.05 -0.26 0.22 0.26 -0.31 0.00 0.00 175.10 174.96 1htl s TRP 88 N -2.12 3.22 -2.00 2.82 0.51 -0.12 -1.42 118.94 119.83 1htl s TRP 88 Ca 0.38 -0.55 0.02 0.00 -2.12 0.00 0.00 56.10 53.82 1htl s TRP 88 Cb -0.08 -2.46 0.05 0.00 -0.81 0.00 0.00 33.47 30.17 1htl s TRP 88 CO 0.28 -0.50 1.04 0.27 -0.51 0.00 0.00 176.95 177.54 1htl n ASN 89 N 5.06 0.24 -1.97 2.95 0.23 0.84 -3.17 115.26 119.44 1htl n ASN 89 Ca -0.12 -1.99 0.00 0.00 -0.53 0.00 0.00 54.58 51.94 1htl n ASN 89 Cb 0.48 -0.03 0.36 0.00 -2.08 0.00 0.00 39.78 38.51 1htl n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1htl n ASN 90 N -0.37 5.35 -4.27 0.53 0.23 -1.26 -4.87 115.26 110.59 1htl n ASN 90 Ca 0.02 -3.08 -0.15 0.00 -0.53 0.00 0.00 54.58 50.84 1htl n ASN 90 Cb 0.04 -0.72 -0.10 0.00 -2.08 0.00 0.00 39.78 36.92 1htl n ASN 90 CO 0.00 0.00 0.00 -0.54 -0.93 0.00 0.00 177.26 175.79 1htl s LYS 91 N -2.88 1.15 -0.05 -3.83 3.01 -1.26 -5.11 119.74 110.77 1htl s LYS 91 Ca 0.55 -1.53 -0.02 0.00 -1.01 0.00 0.00 55.97 53.96 1htl s LYS 91 Cb 0.43 -0.60 0.03 0.00 -1.01 0.00 0.00 37.83 36.69 1htl s LYS 91 CO 0.15 0.01 0.08 0.99 0.51 0.00 0.00 175.35 177.08 1htl s THR 92 N -3.38 -0.14 0.77 2.17 2.01 -1.26 -3.54 115.64 112.28 1htl s THR 92 Ca 0.21 0.41 -0.11 0.00 0.31 0.00 0.00 61.69 62.51 1htl s THR 92 Cb 0.04 -0.18 0.06 0.00 0.01 0.00 0.00 72.50 72.43 1htl s THR 92 CO 0.03 0.17 1.11 -2.16 -0.69 0.00 0.00 174.62 173.09 1htl s PRO 93 N 2.19 2.13 0.12 4.92 0.04 -1.26 -5.07 135.00 138.07 1htl s PRO 93 Ca 0.05 1.31 -0.35 0.00 0.04 0.00 0.00 61.00 62.04 1htl s PRO 93 Cb -0.12 -1.87 -0.16 0.00 0.04 0.00 0.00 34.50 32.38 1htl s PRO 93 CO -0.04 -1.76 1.31 0.09 0.04 0.00 0.00 177.00 176.64 1htl n ASN 94 N -3.40 1.65 -4.72 6.66 5.03 -1.23 -4.56 115.26 114.70 1htl n ASN 94 Ca 0.10 1.12 -0.39 0.00 0.87 0.00 0.00 54.58 56.29 1htl n ASN 94 Cb 0.52 -1.21 -0.05 0.00 -1.02 0.00 0.00 39.78 38.02 1htl n ASN 94 CO 0.00 0.00 0.00 -0.55 -1.83 0.00 0.00 177.26 174.88 1htl s SER 95 N 0.37 6.84 -0.07 6.41 0.15 -1.19 -1.40 113.70 124.81 1htl s SER 95 Ca 0.81 1.01 -0.30 0.00 0.70 0.00 0.00 55.95 58.17 1htl s SER 95 Cb -0.91 -2.35 -0.03 0.00 -1.71 0.00 0.00 66.02 61.02 1htl s SER 95 CO 0.48 -0.07 1.19 -0.63 1.20 0.00 0.00 173.24 175.41 1htl s ILE 96 N 0.76 4.31 -0.07 6.45 1.01 0.25 -0.95 121.20 132.96 1htl s ILE 96 Ca 0.32 1.62 0.09 0.00 0.00 0.00 0.00 60.65 62.68 1htl s ILE 96 Cb -0.16 -4.04 -0.12 0.00 0.01 0.00 0.00 42.46 38.14 1htl s ILE 96 CO 0.14 -0.02 0.08 0.00 0.00 0.00 0.00 174.94 175.14 1htl n ALA 97 N 5.33 1.91 -3.62 9.38 0.00 -0.07 -4.83 120.51 128.61 1htl n ALA 97 Ca 0.11 -0.53 -0.10 0.00 0.00 0.00 0.00 53.44 52.92 1htl n ALA 97 Cb 0.46 -0.04 -0.02 0.00 0.00 0.00 0.00 19.45 19.85 1htl n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1htl s ALA 98 N -2.34 -1.44 -0.02 0.00 0.00 -0.88 -4.98 121.76 112.12 1htl s ALA 98 Ca -0.04 0.14 -0.24 0.00 0.00 0.00 0.00 51.96 51.81 1htl s ALA 98 Cb 0.04 0.86 0.05 0.00 0.00 0.00 0.00 23.12 24.07 1htl s ALA 98 CO 0.39 -0.89 0.54 -1.50 0.00 0.00 0.00 175.76 174.30 1htl s ILE 99 N -3.81 0.02 -0.04 0.00 2.07 -1.26 -2.18 121.20 116.01 1htl s ILE 99 Ca 0.06 -0.20 -0.08 0.00 -1.41 0.00 0.00 60.65 59.02 1htl s ILE 99 Cb -0.03 -0.89 0.01 0.00 0.13 0.00 0.00 42.46 41.68 1htl s ILE 99 CO -0.04 -0.11 0.19 -0.94 -1.91 0.00 0.00 174.94 172.13 1htl s SER 100 N -1.42 -0.11 0.04 4.50 1.04 -0.99 -5.01 113.70 111.75 1htl s SER 100 Ca -0.10 0.11 0.03 0.00 0.48 0.00 0.00 55.95 56.47 1htl s SER 100 Cb -0.02 0.32 -0.02 0.00 0.10 0.00 0.00 66.02 66.40 1htl s SER 100 CO 0.06 -0.24 -0.09 -0.04 0.98 0.00 0.00 173.24 173.91 1htl s MET 101 N -0.68 0.58 -0.00 4.02 -1.94 -1.26 -0.28 119.30 119.73 1htl s MET 101 Ca -0.08 -0.72 0.02 0.00 -1.71 0.00 0.00 55.69 53.21 1htl s MET 101 Cb -0.04 -0.41 -0.01 0.00 2.01 0.00 0.00 34.83 36.38 1htl s MET 101 CO 0.01 0.08 -0.08 -1.59 -0.01 0.00 0.00 175.02 173.44 1htl s LYS 102 N -1.41 0.61 0.00 2.03 -2.85 -1.26 -4.91 119.74 111.94 1htl s LYS 102 Ca -0.07 -0.29 0.00 0.00 -1.00 0.00 0.00 55.97 54.61 1htl s LYS 102 Cb -0.09 -0.58 0.00 0.00 -2.06 0.00 0.00 37.83 35.10 1htl s LYS 102 CO 0.01 0.16 0.00 0.09 0.10 0.00 0.00 175.35 175.70