#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sqr s ARG 2 N 0.00 2.07 -0.05 0.03 0.52 -1.26 -4.94 118.95 115.31 1sqr s ARG 2 Ca 0.00 -1.60 -0.11 0.00 -0.52 0.00 0.00 55.73 53.50 1sqr s ARG 2 Cb 0.00 -1.99 0.02 0.00 0.52 0.00 0.00 34.95 33.50 1sqr s ARG 2 CO 0.00 0.30 0.26 0.42 0.02 0.00 0.00 175.30 176.30 1sqr s ILE 3 N -2.43 0.04 0.77 1.52 1.01 -1.26 -5.01 121.20 115.85 1sqr s ILE 3 Ca 0.32 -0.30 -0.03 0.00 0.00 0.00 0.00 60.65 60.64 1sqr s ILE 3 Cb -0.04 -0.48 0.15 0.00 0.01 0.00 0.00 42.46 42.10 1sqr s ILE 3 CO 0.18 -0.16 1.06 -0.54 0.00 0.00 0.00 174.94 175.48 1sqr s LYS 4 N -0.65 1.43 0.03 2.79 -0.14 -1.26 -1.80 119.74 120.15 1sqr s LYS 4 Ca -0.07 -1.05 -0.28 0.00 -1.36 0.00 0.00 55.97 53.20 1sqr s LYS 4 Cb -0.04 -2.25 0.10 0.00 -1.68 0.00 0.00 37.83 33.96 1sqr s LYS 4 CO 0.02 -1.66 1.21 0.20 -0.76 0.00 0.00 175.35 174.36 1sqr s GLY 5 N -4.79 -0.25 -0.13 -3.33 0.00 0.49 -3.00 107.32 96.31 1sqr s GLY 5 Ca 0.68 0.32 -0.10 0.00 0.00 0.00 0.00 44.72 45.62 1sqr s GLY 5 CO 0.46 1.81 0.32 0.14 0.00 0.00 0.00 173.10 175.84 1sqr s VAL 6 N -2.39 -0.01 0.39 1.40 1.01 0.27 -1.33 120.40 119.74 1sqr s VAL 6 Ca 0.19 0.04 -0.22 0.00 0.00 0.00 0.00 61.98 61.98 1sqr s VAL 6 Cb 0.02 -0.47 -0.11 0.00 0.00 0.00 0.00 36.38 35.83 1sqr s VAL 6 CO -0.01 0.01 0.93 -0.69 0.00 0.00 0.00 175.10 175.35 1sqr s VAL 7 N 0.52 4.36 -0.18 2.92 1.01 -1.25 -0.10 120.40 127.67 1sqr s VAL 7 Ca -0.03 1.55 -0.03 0.00 0.00 0.00 0.00 61.98 63.47 1sqr s VAL 7 Cb -0.04 -3.72 -0.10 0.00 0.00 0.00 0.00 36.38 32.52 1sqr s VAL 7 CO -0.03 -0.17 -0.20 0.18 0.00 0.00 0.00 175.10 174.88 1sqr n LEU 8 N -0.27 2.25 -3.64 3.92 4.77 -1.25 -4.86 117.00 117.92 1sqr n LEU 8 Ca 0.05 0.05 -0.07 0.00 -0.03 0.00 0.00 56.01 56.01 1sqr n LEU 8 Cb 0.53 -0.59 -0.07 0.00 -2.33 0.00 0.00 43.42 40.96 1sqr n LEU 8 CO 0.39 0.62 0.73 -0.44 -1.33 0.00 0.00 177.39 177.36 1sqr s SER 9 N -6.15 -0.46 -0.34 -1.43 0.01 -1.26 -5.06 113.70 99.00 1sqr s SER 9 Ca -0.25 0.84 -0.17 0.00 1.31 0.00 0.00 55.95 57.68 1sqr s SER 9 Cb 0.08 0.95 -0.01 0.00 0.21 0.00 0.00 66.02 67.26 1sqr s SER 9 CO 0.37 -0.14 0.47 -0.47 0.41 0.00 0.00 173.24 173.88 1sqr s TYR 10 N 0.55 3.19 -0.70 2.43 6.14 -1.26 -2.46 117.35 125.25 1sqr s TYR 10 Ca -0.00 0.15 -0.20 0.00 0.64 0.00 0.00 57.07 57.65 1sqr s TYR 10 Cb -0.05 -2.83 0.10 0.00 0.42 0.00 0.00 41.96 39.60 1sqr s TYR 10 CO -0.09 -0.49 0.90 1.03 0.64 0.00 0.00 175.55 177.54 1sqr s ARG 11 N 2.27 3.21 -1.39 4.97 0.52 0.83 -4.93 118.95 124.43 1sqr s ARG 11 Ca 0.17 -1.26 -0.08 0.00 -0.52 0.00 0.00 55.73 54.03 1sqr s ARG 11 Cb -0.16 -4.39 -0.04 0.00 0.52 0.00 0.00 34.95 30.88 1sqr s ARG 11 CO 0.13 -1.69 2.85 -2.13 0.02 0.00 0.00 175.30 174.47 1sqr n ARG 12 N 6.84 3.80 0.00 3.54 0.63 -1.26 0.25 116.66 130.46 1sqr n ARG 12 Ca 0.01 -2.47 0.00 0.00 -0.92 0.00 0.00 57.85 54.46 1sqr n ARG 12 Cb 0.45 -2.68 0.00 0.00 0.45 0.00 0.00 32.46 30.68 1sqr n ARG 12 CO 0.00 0.00 0.00 0.45 -2.51 0.00 0.00 177.63 175.57 1sqr n SER 13 N 2.90 0.00 0.00 6.15 2.88 -0.61 -4.70 113.62 120.25 1sqr n SER 13 Ca 0.71 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 58.25 1sqr n SER 13 Cb 0.29 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.75 1sqr n SER 13 CO 0.00 0.00 0.00 1.17 -1.23 0.00 0.00 175.04 174.98 1sqr n LYS 14 N 0.00 -0.06 0.00 -1.46 4.81 -1.26 -2.74 118.16 117.45 1sqr n LYS 14 Ca 0.00 0.01 0.00 0.00 -0.87 0.00 0.00 58.31 57.45 1sqr n LYS 14 Cb 0.00 -3.82 0.00 0.00 0.02 0.00 0.00 35.03 31.23 1sqr n LYS 14 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 1sqr n GLU 15 N -1.93 0.00 0.00 1.64 1.02 -1.26 -4.84 120.64 115.27 1sqr n GLU 15 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 1sqr n GLU 15 Cb 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.43 1sqr n GLU 15 CO 0.00 0.00 0.00 0.27 1.18 0.00 0.00 177.13 178.58 1sqr n ASN 16 N 0.94 0.00 -2.18 1.62 0.23 -1.26 -1.83 115.26 112.78 1sqr n ASN 16 Ca 0.00 0.00 -0.02 0.00 -0.53 0.00 0.00 54.58 54.03 1sqr n ASN 16 Cb 0.00 0.00 0.05 0.00 -2.08 0.00 0.00 39.78 37.75 1sqr n ASN 16 CO 0.00 0.00 0.00 1.67 -0.93 0.00 0.00 177.26 178.00 1sqr n GLN 17 N 0.00 0.96 0.00 -3.83 0.00 -1.26 -4.85 117.38 108.40 1sqr n GLN 17 Ca 0.00 -1.88 0.00 0.00 -0.00 0.00 0.00 57.00 55.12 1sqr n GLN 17 Cb 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 30.24 30.09 1sqr n GLN 17 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.06 177.78 1sqr n HIS 18 N -0.66 0.00 -0.99 3.69 8.25 -1.13 -4.99 115.22 119.39 1sqr n HIS 18 Ca -0.10 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.36 1sqr n HIS 18 Cb 0.86 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.97 1sqr n HIS 18 CO 0.00 0.00 0.00 0.09 0.64 0.00 0.00 176.34 177.07 1sqr n ASN 19 N 0.00 -4.80 -3.20 0.41 3.02 -0.76 -4.91 115.26 105.01 1sqr n ASN 19 Ca 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 54.58 54.56 1sqr n ASN 19 Cb 0.01 -2.44 -0.03 0.00 -0.61 0.00 0.00 39.78 36.72 1sqr n ASN 19 CO 0.00 0.00 0.00 0.20 -2.62 0.00 0.00 177.26 174.84 1sqr s ASN 20 N -2.01 -0.97 0.37 6.41 0.01 -1.11 -1.58 114.94 116.06 1sqr s ASN 20 Ca 0.00 0.67 0.08 0.00 -0.71 0.00 0.00 52.86 52.90 1sqr s ASN 20 Cb 0.00 1.89 -0.03 0.00 0.41 0.00 0.00 41.25 43.52 1sqr s ASN 20 CO 0.00 -0.27 0.25 -0.69 -1.51 0.00 0.00 177.10 174.88 1sqr s VAL 21 N 2.78 2.95 -0.10 1.60 1.01 0.68 -4.81 120.40 124.50 1sqr s VAL 21 Ca 0.18 -1.52 -0.08 0.00 0.00 0.00 0.00 61.98 60.57 1sqr s VAL 21 Cb -0.15 -3.04 0.03 0.00 0.00 0.00 0.00 36.38 33.23 1sqr s VAL 21 CO -0.20 -0.10 0.26 0.00 0.00 0.00 0.00 175.10 175.05 1sqr s MET 22 N -3.97 0.27 0.28 2.72 0.23 -1.02 -0.12 119.30 117.69 1sqr s MET 22 Ca 0.42 0.43 -0.01 0.00 -1.03 0.00 0.00 55.69 55.50 1sqr s MET 22 Cb -0.03 0.04 -0.04 0.00 -1.53 0.00 0.00 34.83 33.27 1sqr s MET 22 CO 0.25 -0.09 0.49 0.42 -2.03 0.00 0.00 175.02 174.06 1sqr s ILE 23 N 0.59 5.12 0.06 3.16 1.01 -1.03 -1.44 121.20 128.68 1sqr s ILE 23 Ca -0.04 -0.32 -0.05 0.00 0.00 0.00 0.00 60.65 60.24 1sqr s ILE 23 Cb -0.05 -3.79 -0.02 0.00 0.01 0.00 0.00 42.46 38.61 1sqr s ILE 23 CO -0.03 -0.36 0.08 -0.63 0.00 0.00 0.00 174.94 174.00 1sqr s ILE 24 N -2.09 0.16 -0.27 2.92 1.01 -0.64 -3.86 121.20 118.43 1sqr s ILE 24 Ca 0.40 -1.35 -0.04 0.00 0.00 0.00 0.00 60.65 59.66 1sqr s ILE 24 Cb -0.10 -1.24 0.10 0.00 0.01 0.00 0.00 42.46 41.23 1sqr s ILE 24 CO 0.32 -0.75 0.14 -0.75 0.00 0.00 0.00 174.94 173.90 1sqr s LYS 25 N -3.43 0.18 0.50 2.79 2.20 0.86 -0.95 119.74 121.90 1sqr s LYS 25 Ca 0.02 -0.43 -0.23 0.00 -0.36 0.00 0.00 55.97 54.97 1sqr s LYS 25 Cb 0.04 -1.21 -0.07 0.00 -1.51 0.00 0.00 37.83 35.09 1sqr s LYS 25 CO -0.08 -0.97 1.33 -2.30 -0.36 0.00 0.00 175.35 172.97 1sqr n PRO 26 N 5.26 1.81 0.00 4.03 -0.02 -1.26 -0.56 135.00 144.26 1sqr n PRO 26 Ca -0.06 0.66 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 1sqr n PRO 26 Cb 0.43 -2.53 0.00 0.00 -0.02 0.00 0.00 33.50 31.39 1sqr n PRO 26 CO 0.00 0.00 0.00 -0.11 1.98 0.00 0.00 175.50 177.37 1sqr n LEU 27 N -0.57 0.00 0.00 2.45 7.94 -1.16 -4.43 117.00 121.23 1sqr n LEU 27 Ca 0.09 0.25 0.00 0.00 -1.11 0.00 0.00 56.01 55.24 1sqr n LEU 27 Cb 0.43 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.38 1sqr n LEU 27 CO 0.56 0.00 0.00 -0.90 -1.11 0.00 0.00 177.39 175.94 1sqr n ASP 28 N -0.60 0.00 -4.11 1.96 5.75 -1.26 -4.92 116.55 113.36 1sqr n ASP 28 Ca 0.00 0.00 -0.40 0.00 -0.01 0.00 0.00 54.79 54.38 1sqr n ASP 28 Cb 0.00 0.00 -0.01 0.00 -1.03 0.00 0.00 41.12 40.08 1sqr n ASP 28 CO 0.00 0.00 0.00 0.52 -0.11 0.00 0.00 177.20 177.61 1sqr n VAL 29 N -0.27 -2.50 -0.59 2.12 0.31 -1.26 -4.78 118.33 111.36 1sqr n VAL 29 Ca 0.00 -0.60 -0.17 0.00 -0.01 0.00 0.00 64.34 63.56 1sqr n VAL 29 Cb 0.00 -2.11 0.08 0.00 -0.91 0.00 0.00 33.84 30.91 1sqr n VAL 29 CO 0.00 0.00 0.00 -0.46 -1.32 0.00 0.00 176.83 175.05 1sqr n ASN 30 N -2.43 4.72 -3.64 4.52 0.23 -1.26 -3.82 115.26 113.57 1sqr n ASN 30 Ca -0.18 -3.07 -0.08 0.00 -0.53 0.00 0.00 54.58 50.72 1sqr n ASN 30 Cb 0.61 -0.83 -0.07 0.00 -2.08 0.00 0.00 39.78 37.40 1sqr n ASN 30 CO 0.00 0.00 0.00 -0.44 -0.93 0.00 0.00 177.26 175.89 1sqr s SER 31 N -0.35 -0.90 0.57 0.53 0.01 -1.25 -4.91 113.70 107.40 1sqr s SER 31 Ca 0.36 1.47 0.27 0.00 1.31 0.00 0.00 55.95 59.36 1sqr s SER 31 Cb 0.29 1.36 1.61 0.00 0.21 0.00 0.00 66.02 69.50 1sqr s SER 31 CO 0.04 -0.24 2.13 -0.09 0.41 0.00 0.00 173.24 175.50 1sqr h ARG 32 N 6.80 0.00 -0.67 12.44 2.43 -1.87 0.80 114.38 134.32 1sqr h ARG 32 Ca -0.30 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 58.85 1sqr h ARG 32 Cb 1.22 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 30.74 1sqr h ARG 32 CO 0.16 0.00 0.35 1.49 -1.51 0.00 0.00 179.97 180.45 1sqr h GLU 33 N 0.00 0.94 0.14 0.20 4.57 -1.97 0.87 114.58 119.33 1sqr h GLU 33 Ca 0.07 -0.11 -0.35 0.00 -1.18 0.00 0.00 59.36 57.79 1sqr h GLU 33 Cb 0.35 -0.18 -0.01 0.00 -0.16 0.00 0.00 28.75 28.75 1sqr h GLU 33 CO -0.00 0.70 -1.85 0.93 -1.18 0.00 0.00 179.01 177.62 1sqr h GLU 34 N 0.94 0.30 0.80 1.92 4.39 -0.59 -3.15 114.58 119.19 1sqr h GLU 34 Ca 0.24 -0.52 -0.04 0.00 0.34 0.00 0.00 59.36 59.38 1sqr h GLU 34 Cb 0.06 0.19 0.01 0.00 -0.10 0.00 0.00 28.75 28.91 1sqr h GLU 34 CO -0.04 1.21 -0.39 0.00 -1.16 0.00 0.00 179.01 178.64 1sqr h ALA 35 N 0.18 -1.08 -0.15 3.43 0.00 0.61 -1.83 119.26 120.42 1sqr h ALA 35 Ca -0.37 -0.24 0.04 0.00 0.00 0.00 0.00 54.91 54.34 1sqr h ALA 35 Cb 2.06 0.42 -0.01 0.00 0.00 0.00 0.00 17.79 20.26 1sqr h ALA 35 CO 0.13 -1.08 0.26 1.03 0.00 0.00 0.00 179.25 179.59 1sqr h SER 36 N -1.14 0.00 0.46 0.00 0.87 0.59 -2.12 113.55 112.21 1sqr h SER 36 Ca -0.11 0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.43 1sqr h SER 36 Cb 0.84 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.80 1sqr h SER 36 CO 0.18 0.00 -0.22 0.50 -0.53 0.00 0.00 176.83 176.76 1sqr h LYS 37 N 0.00 -0.59 -0.01 2.24 3.64 -1.31 -3.15 116.57 117.40 1sqr h LYS 37 Ca 0.07 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.49 1sqr h LYS 37 Cb 0.59 0.13 0.00 0.00 -0.41 0.00 0.00 32.23 32.54 1sqr h LYS 37 CO -0.00 -0.31 0.00 1.47 -2.27 0.00 0.00 179.45 178.34 1sqr n LEU 38 N -5.20 0.04 -0.33 5.20 -0.00 -0.89 -3.95 117.00 111.87 1sqr n LEU 38 Ca -0.09 -0.02 0.20 0.00 -0.00 0.00 0.00 56.01 56.10 1sqr n LEU 38 Cb 0.29 -0.00 0.41 0.00 -0.00 0.00 0.00 43.42 44.12 1sqr n LEU 38 CO 0.25 0.01 1.08 -0.29 -0.00 0.00 0.00 177.39 178.44 1sqr h ILE 39 N 0.04 0.34 -3.40 1.47 -0.00 -1.35 -3.06 117.51 111.56 1sqr h ILE 39 Ca 0.00 -0.12 -0.75 0.00 -0.00 0.00 0.00 64.86 63.99 1sqr h ILE 39 Cb 0.01 -0.03 -0.27 0.00 -0.00 0.00 0.00 36.82 36.53 1sqr h ILE 39 CO 0.00 0.06 -0.20 -0.83 -0.00 0.00 0.00 178.15 177.18 1sqr s GLY 40 N -4.08 2.27 -0.14 8.18 0.00 -1.25 -4.39 107.32 107.91 1sqr s GLY 40 Ca -0.11 -2.83 -0.30 0.00 0.00 0.00 0.00 44.72 41.49 1sqr s GLY 40 CO 0.79 1.18 0.95 -1.60 0.00 0.00 0.00 173.10 174.42 1sqr s ARG 41 N 0.96 0.66 -0.20 2.90 3.52 -1.16 -5.07 118.95 120.57 1sqr s ARG 41 Ca 0.09 0.15 -0.22 0.00 -0.13 0.00 0.00 55.73 55.62 1sqr s ARG 41 Cb -0.22 0.31 -0.02 0.00 -1.56 0.00 0.00 34.95 33.45 1sqr s ARG 41 CO -0.02 -0.21 0.68 -1.17 -0.81 0.00 0.00 175.30 173.77 1sqr s LEU 42 N -1.16 4.14 -0.44 -0.88 2.96 -1.26 -3.15 118.68 118.89 1sqr s LEU 42 Ca -0.03 0.90 -0.19 0.00 -0.22 0.00 0.00 54.13 54.59 1sqr s LEU 42 Cb -0.00 -2.97 0.02 0.00 0.50 0.00 0.00 46.19 43.74 1sqr s LEU 42 CO 0.02 -0.32 0.56 0.68 -1.32 0.00 0.00 176.35 175.98 1sqr s VAL 43 N 2.04 4.93 -0.45 1.68 -7.23 -0.70 -4.61 120.40 116.06 1sqr s VAL 43 Ca 0.31 -0.10 -0.10 0.00 -1.81 0.00 0.00 61.98 60.28 1sqr s VAL 43 Cb -0.16 -4.15 0.10 0.00 0.56 0.00 0.00 36.38 32.73 1sqr s VAL 43 CO 0.10 -0.54 0.32 -0.76 -0.31 0.00 0.00 175.10 173.91 1sqr s LEU 44 N 2.55 5.46 -0.21 1.32 1.02 0.24 -0.47 118.68 128.59 1sqr s LEU 44 Ca 0.18 -1.67 -0.19 0.00 0.02 0.00 0.00 54.13 52.47 1sqr s LEU 44 Cb -0.15 -2.02 -0.03 0.00 0.02 0.00 0.00 46.19 44.00 1sqr s LEU 44 CO 0.17 -0.63 0.53 0.86 0.02 0.00 0.00 176.35 177.30 1sqr s TRP 45 N 1.42 3.35 -0.96 0.29 -0.00 -1.00 -3.06 118.94 118.99 1sqr s TRP 45 Ca 0.04 0.76 -0.21 0.00 -0.00 0.00 0.00 56.10 56.70 1sqr s TRP 45 Cb -0.25 -2.69 0.09 0.00 -0.00 0.00 0.00 33.47 30.63 1sqr s TRP 45 CO 0.01 -0.14 1.26 0.21 -0.00 0.00 0.00 176.95 178.30 1sqr s LYS 46 N 1.78 3.58 1.23 5.86 2.20 -1.26 -2.63 119.74 130.50 1sqr s LYS 46 Ca 0.24 -1.45 -0.15 0.00 -0.36 0.00 0.00 55.97 54.24 1sqr s LYS 46 Cb -0.15 -5.09 0.31 0.00 -1.51 0.00 0.00 37.83 31.39 1sqr s LYS 46 CO 0.09 -1.96 1.00 -1.54 -0.36 0.00 0.00 175.35 172.58 1sqr s SER 47 N 4.21 0.46 0.13 1.43 1.04 -1.19 -4.95 113.70 114.84 1sqr s SER 47 Ca 0.38 1.32 0.01 0.00 0.48 0.00 0.00 55.95 58.14 1sqr s SER 47 Cb -0.03 -2.03 -0.11 0.00 0.10 0.00 0.00 66.02 63.96 1sqr s SER 47 CO -0.09 -4.50 1.30 -0.65 0.98 0.00 0.00 173.24 170.28 1sqr h PRO 48 N -2.83 0.21 -0.98 4.02 0.11 -1.95 -3.22 132.00 127.35 1sqr h PRO 48 Ca -0.58 -0.27 -0.12 0.00 0.11 0.00 0.00 66.00 65.14 1sqr h PRO 48 Cb 1.34 0.09 -0.07 0.00 0.11 0.00 0.00 31.00 32.46 1sqr h PRO 48 CO 0.46 1.04 0.16 0.43 -0.21 0.00 0.00 178.00 179.88 1sqr n SER 49 N -3.60 3.08 0.00 -2.05 7.64 -1.26 -4.78 113.62 112.65 1sqr n SER 49 Ca -0.05 -2.42 0.00 0.00 1.01 0.00 0.00 58.87 57.41 1sqr n SER 49 Cb 0.88 -0.59 0.00 0.00 -1.01 0.00 0.00 64.21 63.49 1sqr n SER 49 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1sqr n GLY 50 N 0.06 0.14 3.56 0.23 0.00 -1.22 -4.87 105.19 103.09 1sqr n GLY 50 Ca 0.15 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.82 1sqr n GLY 50 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1sqr s LYS 51 N -1.07 3.02 -0.43 1.61 2.20 -1.26 -4.85 119.74 118.96 1sqr s LYS 51 Ca 0.00 -0.48 -0.27 0.00 -0.36 0.00 0.00 55.97 54.86 1sqr s LYS 51 Cb 0.00 -4.99 0.02 0.00 -1.51 0.00 0.00 37.83 31.36 1sqr s LYS 51 CO 0.00 -2.73 1.02 0.42 -0.36 0.00 0.00 175.35 173.70 1sqr s ILE 52 N 7.57 4.40 -0.25 5.43 -1.09 -1.26 -3.14 121.20 132.87 1sqr s ILE 52 Ca 0.57 1.12 -0.10 0.00 -2.23 0.00 0.00 60.65 60.01 1sqr s ILE 52 Cb -0.05 -4.48 -0.04 0.00 -1.58 0.00 0.00 42.46 36.31 1sqr s ILE 52 CO 0.00 -0.80 0.14 -0.76 -1.23 0.00 0.00 174.94 172.29 1sqr s LEU 53 N 3.95 3.92 -0.59 2.97 1.43 -1.08 -4.97 118.68 124.31 1sqr s LEU 53 Ca 0.42 0.01 -0.19 0.00 -1.03 0.00 0.00 54.13 53.34 1sqr s LEU 53 Cb -0.10 -2.06 0.09 0.00 0.03 0.00 0.00 46.19 44.16 1sqr s LEU 53 CO 0.26 0.03 0.72 -0.54 0.23 0.00 0.00 176.35 177.04 1sqr s LYS 54 N 1.28 3.06 0.15 1.70 1.02 -1.26 -2.38 119.74 123.31 1sqr s LYS 54 Ca 0.07 -1.22 0.02 0.00 0.02 0.00 0.00 55.97 54.86 1sqr s LYS 54 Cb -0.14 -4.24 0.02 0.00 -0.52 0.00 0.00 37.83 32.95 1sqr s LYS 54 CO 0.06 -1.53 0.20 0.41 -0.92 0.00 0.00 175.35 173.57 1sqr n GLY 55 N 5.27 1.99 3.44 -3.33 0.00 0.38 -4.65 105.19 108.29 1sqr n GLY 55 Ca -0.09 -2.16 -0.13 0.00 0.00 0.00 0.00 46.02 43.65 1sqr n GLY 55 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1sqr s LYS 56 N -2.66 0.62 0.16 1.61 2.20 -1.14 -1.72 119.74 118.80 1sqr s LYS 56 Ca 0.15 0.78 -0.30 0.00 -0.36 0.00 0.00 55.97 56.24 1sqr s LYS 56 Cb -0.01 0.28 -0.07 0.00 -1.51 0.00 0.00 37.83 36.51 1sqr s LYS 56 CO 0.10 -0.08 1.12 0.42 -0.36 0.00 0.00 175.35 176.55 1sqr s ILE 57 N 0.43 3.87 -0.26 5.43 1.01 -1.19 -2.13 121.20 128.36 1sqr s ILE 57 Ca -0.01 1.56 -0.15 0.00 0.00 0.00 0.00 60.65 62.04 1sqr s ILE 57 Cb -0.04 -4.00 -0.12 0.00 0.01 0.00 0.00 42.46 38.31 1sqr s ILE 57 CO -0.01 0.24 -0.27 1.33 0.00 0.00 0.00 174.94 176.23 1sqr n VAL 58 N 2.63 1.53 -3.67 2.92 0.24 -1.16 -4.69 118.33 116.12 1sqr n VAL 58 Ca 0.04 -0.28 -0.13 0.00 -2.04 0.00 0.00 64.34 61.92 1sqr n VAL 58 Cb 0.46 -1.95 -0.07 0.00 -1.47 0.00 0.00 33.84 30.82 1sqr n VAL 58 CO 0.00 0.00 0.00 -0.13 -2.14 0.00 0.00 176.83 174.56 1sqr s ARG 59 N -2.51 0.90 0.69 7.34 0.52 -1.26 -4.98 118.95 119.65 1sqr s ARG 59 Ca -0.36 -0.32 -0.13 0.00 -0.52 0.00 0.00 55.73 54.40 1sqr s ARG 59 Cb 0.13 0.40 0.01 0.00 0.52 0.00 0.00 34.95 36.01 1sqr s ARG 59 CO 0.50 -0.30 1.08 0.54 0.02 0.00 0.00 175.30 177.14 1sqr s VAL 60 N -2.29 3.57 -0.02 3.52 0.11 -1.26 0.03 120.40 124.06 1sqr s VAL 60 Ca -0.06 0.60 -0.00 0.00 -2.93 0.00 0.00 61.98 59.58 1sqr s VAL 60 Cb -0.01 -3.17 0.02 0.00 -1.53 0.00 0.00 36.38 31.69 1sqr s VAL 60 CO -0.01 -0.58 0.03 -2.28 -3.33 0.00 0.00 175.10 168.93 1sqr s HIS 61 N -2.72 -0.01 0.00 1.54 2.46 -0.95 -4.56 115.29 111.06 1sqr s HIS 61 Ca 0.62 0.10 0.00 0.00 0.47 0.00 0.00 55.06 56.26 1sqr s HIS 61 Cb -0.17 -0.10 0.00 0.00 -0.13 0.00 0.00 32.58 32.18 1sqr s HIS 61 CO 0.49 -0.05 0.00 0.41 -2.47 0.00 0.00 174.74 173.12 1sqr n GLY 62 N 3.60 2.15 1.59 1.59 0.00 -1.26 -3.29 105.19 109.57 1sqr n GLY 62 Ca -0.19 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.83 1sqr n GLY 62 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1sqr n THR 63 N -1.84 -4.16 -1.40 2.61 -2.24 -1.26 -4.55 114.28 101.44 1sqr n THR 63 Ca 0.00 1.93 -0.14 0.00 -2.27 0.00 0.00 64.05 63.57 1sqr n THR 63 Cb 0.00 -2.75 -0.06 0.00 -2.10 0.00 0.00 70.33 65.42 1sqr n THR 63 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1sqr n LYS 64 N -1.30 -1.53 0.00 -0.78 4.81 -1.26 -4.74 118.16 113.36 1sqr n LYS 64 Ca 0.00 0.95 0.00 0.00 -0.87 0.00 0.00 58.31 58.39 1sqr n LYS 64 Cb 0.10 -5.28 0.00 0.00 0.02 0.00 0.00 35.03 29.88 1sqr n LYS 64 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1sqr n GLY 65 N -0.08 3.77 2.98 3.14 0.00 -1.25 -3.83 105.19 109.92 1sqr n GLY 65 Ca -0.14 -0.27 -0.26 0.00 0.00 0.00 0.00 46.02 45.34 1sqr n GLY 65 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1sqr n ALA 66 N -3.00 -3.13 -3.18 4.61 0.00 -1.21 -4.70 120.51 109.91 1sqr n ALA 66 Ca 0.00 -1.39 -0.10 0.00 0.00 0.00 0.00 53.44 51.95 1sqr n ALA 66 Cb 0.00 -0.10 -0.04 0.00 0.00 0.00 0.00 19.45 19.31 1sqr n ALA 66 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 177.50 177.64 1sqr s VAL 67 N -2.62 0.04 0.33 0.00 -7.23 -0.13 -2.23 120.40 108.56 1sqr s VAL 67 Ca 0.61 -0.81 -0.08 0.00 -1.81 0.00 0.00 61.98 59.88 1sqr s VAL 67 Cb -0.06 -1.53 -0.06 0.00 0.56 0.00 0.00 36.38 35.28 1sqr s VAL 67 CO 0.47 -0.17 0.64 -0.60 -0.31 0.00 0.00 175.10 175.13 1sqr s ARG 68 N -3.87 3.72 0.06 4.82 3.52 0.10 -1.62 118.95 125.69 1sqr s ARG 68 Ca 0.09 0.24 -0.12 0.00 -0.13 0.00 0.00 55.73 55.81 1sqr s ARG 68 Cb 0.00 -2.54 0.01 0.00 -1.56 0.00 0.00 34.95 30.87 1sqr s ARG 68 CO -0.04 0.13 0.28 0.00 -0.81 0.00 0.00 175.30 174.85 1sqr s ALA 69 N -2.16 -0.57 -0.16 6.12 0.00 -0.52 -2.99 121.76 121.49 1sqr s ALA 69 Ca 0.48 -0.17 -0.06 0.00 0.00 0.00 0.00 51.96 52.21 1sqr s ALA 69 Cb -0.11 0.39 0.07 0.00 0.00 0.00 0.00 23.12 23.48 1sqr s ALA 69 CO 0.29 -0.45 0.33 0.50 0.00 0.00 0.00 175.76 176.43 1sqr s ARG 70 N -2.96 0.24 -0.47 0.00 3.52 -0.91 -2.42 118.95 115.95 1sqr s ARG 70 Ca -0.02 0.84 -0.17 0.00 -0.13 0.00 0.00 55.73 56.25 1sqr s ARG 70 Cb 0.01 0.09 0.06 0.00 -1.56 0.00 0.00 34.95 33.55 1sqr s ARG 70 CO -0.06 -0.25 0.48 -0.06 -0.81 0.00 0.00 175.30 174.60 1sqr s PHE 71 N 2.29 3.16 0.59 5.12 0.40 -1.26 -2.90 117.98 125.38 1sqr s PHE 71 Ca -0.02 -0.67 0.29 0.00 -0.60 0.00 0.00 56.93 55.93 1sqr s PHE 71 Cb -0.11 -3.22 1.36 0.00 0.51 0.00 0.00 43.02 41.55 1sqr s PHE 71 CO -0.10 -0.85 1.74 1.05 0.70 0.00 0.00 175.22 177.75 1sqr h GLU 72 N 8.83 0.00 0.00 0.44 4.11 -1.95 -2.97 114.58 123.04 1sqr h GLU 72 Ca -0.28 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.15 1sqr h GLU 72 Cb 1.11 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.36 1sqr h GLU 72 CO 0.89 0.00 0.00 1.63 0.07 0.00 0.00 179.01 181.60 1sqr n LYS 73 N -3.63 0.00 0.00 1.06 5.02 -1.26 -5.12 118.16 114.24 1sqr n LYS 73 Ca 0.14 0.08 0.00 0.00 -2.02 0.00 0.00 58.31 56.51 1sqr n LYS 73 Cb 0.95 -0.55 0.00 0.00 -0.02 0.00 0.00 35.03 35.41 1sqr n LYS 73 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1sqr n GLY 74 N 2.41 4.37 3.90 0.72 0.00 -1.12 -5.13 105.19 110.33 1sqr n GLY 74 Ca 0.00 -1.18 -0.31 0.00 0.00 0.00 0.00 46.02 44.53 1sqr n GLY 74 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1sqr s LEU 75 N 0.00 4.25 0.00 0.99 1.43 -1.26 -5.06 118.68 119.03 1sqr s LEU 75 Ca 0.00 0.62 0.00 0.00 -1.03 0.00 0.00 54.13 53.72 1sqr s LEU 75 Cb 0.00 -3.35 0.00 0.00 0.03 0.00 0.00 46.19 42.87 1sqr s LEU 75 CO 0.00 0.04 0.45 -0.81 0.23 0.00 0.00 176.35 176.25 1sqr n PRO 76 N 0.05 0.00 0.00 1.29 -0.04 -1.26 -4.93 135.00 130.10 1sqr n PRO 76 Ca -0.02 0.14 0.00 0.00 -0.04 0.00 0.00 63.50 63.58 1sqr n PRO 76 Cb 0.52 -0.95 0.00 0.00 -0.04 0.00 0.00 33.50 33.03 1sqr n PRO 76 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1sqr n GLY 77 N -0.59 0.00 0.05 0.55 0.00 -1.26 -4.99 105.19 98.96 1sqr n GLY 77 Ca 0.00 0.00 0.06 0.00 0.00 0.00 0.00 46.02 46.08 1sqr n GLY 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1sqr n GLN 78 N 0.00 0.65 -0.65 1.61 -0.00 -1.26 -4.34 117.38 113.40 1sqr n GLN 78 Ca 0.00 -0.06 -0.07 0.00 -0.00 0.00 0.00 57.00 56.87 1sqr n GLN 78 Cb 0.00 -1.60 0.02 0.00 -0.00 0.00 0.00 30.24 28.65 1sqr n GLN 78 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 1sqr n ALA 79 N -2.35 4.41 0.21 2.61 0.00 -1.26 -4.26 120.51 119.87 1sqr n ALA 79 Ca -0.09 -0.67 0.09 0.00 0.00 0.00 0.00 53.44 52.77 1sqr n ALA 79 Cb 0.70 -1.15 0.41 0.00 0.00 0.00 0.00 19.45 19.41 1sqr n ALA 79 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1sqr h LEU 80 N 2.75 0.00 -1.68 0.00 5.85 -2.01 -3.30 115.31 116.92 1sqr h LEU 80 Ca 0.12 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.84 1sqr h LEU 80 Cb 0.98 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.01 1sqr h LEU 80 CO 0.31 0.24 -0.22 0.61 -0.34 0.00 0.00 178.44 179.04 1sqr n GLY 81 N 0.31 -0.63 3.77 3.75 0.00 -1.26 -4.67 105.19 106.46 1sqr n GLY 81 Ca 0.01 -0.07 -0.39 0.00 0.00 0.00 0.00 46.02 45.57 1sqr n GLY 81 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1sqr s ASP 82 N -0.67 6.78 0.19 1.61 -1.08 -1.25 -4.70 116.67 117.55 1sqr s ASP 82 Ca 0.02 2.29 -0.30 0.00 -0.52 0.00 0.00 52.55 54.04 1sqr s ASP 82 Cb 0.02 -2.61 -0.09 0.00 -1.46 0.00 0.00 42.92 38.78 1sqr s ASP 82 CO 0.00 -0.49 1.33 -0.31 0.52 0.00 0.00 175.17 176.22 1sqr s TYR 83 N -1.38 3.24 0.21 -5.34 1.51 -1.26 -3.91 117.35 110.42 1sqr s TYR 83 Ca 0.53 1.18 0.01 0.00 -1.01 0.00 0.00 57.07 57.78 1sqr s TYR 83 Cb -0.30 -3.63 -0.04 0.00 -0.11 0.00 0.00 41.96 37.89 1sqr s TYR 83 CO 0.38 -1.98 0.38 0.14 -1.11 0.00 0.00 175.55 173.36 1sqr s VAL 84 N 0.19 5.22 0.04 0.71 -7.23 -0.44 -4.81 120.40 114.08 1sqr s VAL 84 Ca 0.58 -0.52 -0.12 0.00 -1.81 0.00 0.00 61.98 60.11 1sqr s VAL 84 Cb -0.37 -3.77 0.01 0.00 0.56 0.00 0.00 36.38 32.82 1sqr s VAL 84 CO 0.38 -0.22 0.25 -1.61 -0.31 0.00 0.00 175.10 173.58 1sqr s GLU 85 N -3.51 0.74 -1.08 4.82 8.01 -1.26 0.18 118.70 126.61 1sqr s GLU 85 Ca 0.37 -0.55 -0.05 0.00 0.01 0.00 0.00 54.97 54.76 1sqr s GLU 85 Cb -0.11 0.31 0.30 0.00 -4.31 0.00 0.00 34.13 30.33 1sqr s GLU 85 CO 0.30 -0.22 1.38 -0.89 0.01 0.00 0.00 175.26 175.83 1sqr n ILE 86 N 0.68 5.09 1.52 -1.63 -0.00 -0.74 -0.59 119.36 123.69 1sqr n ILE 86 Ca -0.19 -5.80 0.14 0.00 -0.00 0.00 0.00 62.75 56.91 1sqr n ILE 86 Cb 0.59 -2.19 0.54 0.00 -0.00 0.00 0.00 39.64 38.58 1sqr n ILE 86 CO 0.00 0.00 0.00 0.52 -0.00 0.00 0.00 176.55 177.07