#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 1.74 0.22 0.03 1.81 -1.26 -5.02 118.95 116.47 1sqr s ARG 2 Ca 0.00 -1.32 -0.00 0.00 -1.72 0.00 0.00 55.73 52.69 1sqr s ARG 2 Cb 0.00 -2.40 -0.04 0.00 -0.45 0.00 0.00 34.95 32.05 1sqr s ARG 2 CO 0.00 -1.38 0.12 0.42 -0.68 0.00 0.00 175.30 173.78 1sqr s ILE 3 N -3.05 0.19 -0.27 1.52 -1.09 -1.25 -4.96 121.20 112.29 1sqr s ILE 3 Ca 0.66 -2.00 -0.00 0.00 -2.23 0.00 0.00 60.65 57.08 1sqr s ILE 3 Cb -0.05 -2.53 0.14 0.00 -1.58 0.00 0.00 42.46 38.45 1sqr s ILE 3 CO 0.44 -0.01 0.37 -1.59 -1.23 0.00 0.00 174.94 172.91 1sqr s LYS 4 N -4.11 0.37 0.52 2.79 -2.85 -1.26 -2.49 119.74 112.70 1sqr s LYS 4 Ca 0.38 0.23 0.02 0.00 -1.00 0.00 0.00 55.97 55.60 1sqr s LYS 4 Cb 0.07 -0.45 0.10 0.00 -2.06 0.00 0.00 37.83 35.49 1sqr s LYS 4 CO 0.12 -0.88 0.71 0.41 0.10 0.00 0.00 175.35 175.81 1sqr n GLY 5 N 5.35 1.04 3.09 0.59 0.00 -0.19 -3.80 105.19 111.26 1sqr n GLY 5 Ca -0.01 -2.07 -0.13 0.00 0.00 0.00 0.00 46.02 43.81 1sqr n GLY 5 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1sqr s VAL 6 N -2.11 -0.02 0.24 1.61 0.11 0.10 -1.44 120.40 118.90 1sqr s VAL 6 Ca 0.49 0.07 -0.30 0.00 -2.93 0.00 0.00 61.98 59.31 1sqr s VAL 6 Cb -0.03 -0.35 -0.09 0.00 -1.53 0.00 0.00 36.38 34.38 1sqr s VAL 6 CO 0.32 0.03 0.94 -0.69 -3.33 0.00 0.00 175.10 172.37 1sqr s VAL 7 N 0.65 4.06 -0.13 2.04 1.01 -1.26 -1.02 120.40 125.75 1sqr s VAL 7 Ca -0.04 2.06 -0.12 0.00 0.00 0.00 0.00 61.98 63.88 1sqr s VAL 7 Cb -0.06 -4.31 -0.06 0.00 0.00 0.00 0.00 36.38 31.96 1sqr s VAL 7 CO -0.04 0.48 -0.26 0.18 0.00 0.00 0.00 175.10 175.47 1sqr n LEU 8 N 1.44 1.63 -3.62 3.92 4.77 -1.08 -4.65 117.00 119.42 1sqr n LEU 8 Ca -0.02 0.27 -0.11 0.00 -0.03 0.00 0.00 56.01 56.12 1sqr n LEU 8 Cb 0.47 -0.62 -0.07 0.00 -2.33 0.00 0.00 43.42 40.87 1sqr n LEU 8 CO 0.50 -0.18 0.66 -0.44 -1.33 0.00 0.00 177.39 176.60 1sqr s SER 9 N -6.18 -0.52 -0.13 -1.43 0.01 -1.26 -4.96 113.70 99.24 1sqr s SER 9 Ca -0.23 0.91 -0.07 0.00 1.31 0.00 0.00 55.95 57.87 1sqr s SER 9 Cb 0.05 0.89 -0.04 0.00 0.21 0.00 0.00 66.02 67.13 1sqr s SER 9 CO 0.32 -0.24 0.13 -0.72 0.41 0.00 0.00 173.24 173.15 1sqr s TYR 10 N -0.05 3.55 -0.30 2.43 1.13 -1.26 -2.19 117.35 120.65 1sqr s TYR 10 Ca 0.01 0.48 -0.21 0.00 -1.41 0.00 0.00 57.07 55.94 1sqr s TYR 10 Cb -0.04 -1.96 -0.01 0.00 -1.10 0.00 0.00 41.96 38.85 1sqr s TYR 10 CO -0.02 0.67 0.65 1.03 -2.51 0.00 0.00 175.55 175.36 1sqr s ARG 11 N -0.85 3.92 -1.33 -3.49 1.81 -0.88 -4.95 118.95 113.18 1sqr s ARG 11 Ca 0.14 0.35 -0.06 0.00 -1.72 0.00 0.00 55.73 54.44 1sqr s ARG 11 Cb -0.12 -3.72 0.12 0.00 -0.45 0.00 0.00 34.95 30.78 1sqr s ARG 11 CO 0.03 -0.58 2.36 2.89 -0.68 0.00 0.00 175.30 179.33 1sqr n ARG 12 N 5.91 4.53 -2.28 3.54 1.85 -1.26 -0.82 116.66 128.13 1sqr n ARG 12 Ca -0.00 -3.45 -0.35 0.00 -1.00 0.00 0.00 57.85 53.05 1sqr n ARG 12 Cb 0.49 -2.65 -0.00 0.00 -1.05 0.00 0.00 32.46 29.24 1sqr n ARG 12 CO 0.00 0.00 0.00 -1.12 -0.01 0.00 0.00 177.63 176.50 1sqr s SER 13 N 0.43 5.84 0.00 2.89 0.01 -1.26 -4.92 113.70 116.69 1sqr s SER 13 Ca 0.53 2.18 0.00 0.00 1.31 0.00 0.00 55.95 59.97 1sqr s SER 13 Cb 0.18 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.83 1sqr s SER 13 CO -0.09 -1.13 0.00 1.17 0.41 0.00 0.00 173.24 173.60 1sqr n LYS 14 N -1.14 0.00 -1.73 12.44 4.81 -1.26 -4.01 118.16 127.27 1sqr n LYS 14 Ca 0.11 0.00 -0.42 0.00 -0.87 0.00 0.00 58.31 57.13 1sqr n LYS 14 Cb 0.51 -0.13 -0.00 0.00 0.02 0.00 0.00 35.03 35.42 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 -2.06 2.34 -0.29 1.64 1.02 -1.26 -0.90 120.64 121.14 1sqr n GLU 15 Ca 0.00 0.82 0.00 0.00 -0.02 0.00 0.00 57.16 57.96 1sqr n GLU 15 Cb 0.00 -2.47 0.00 0.00 -0.02 0.00 0.00 31.44 28.95 1sqr n GLU 15 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 1sqr n ASN 16 N 0.60 0.00 -1.52 1.62 5.03 -1.26 -4.54 115.26 115.20 1sqr n ASN 16 Ca 0.03 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.48 1sqr n ASN 16 Cb 0.37 -1.08 0.00 0.00 -1.02 0.00 0.00 39.78 38.05 1sqr n ASN 16 CO 0.00 0.00 0.00 1.67 -1.83 0.00 0.00 177.26 177.10 1sqr n GLN 17 N -2.00 -3.99 0.00 3.52 0.00 -0.07 -5.03 117.38 109.80 1sqr n GLN 17 Ca 0.00 2.92 0.00 0.00 -0.00 0.00 0.00 57.00 59.92 1sqr n GLN 17 Cb 0.00 -3.10 0.00 0.00 0.00 0.00 0.00 30.24 27.14 1sqr n GLN 17 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.06 178.64 1sqr n HIS 18 N 0.85 0.00 -0.76 3.69 -0.00 -1.26 -5.02 115.22 112.71 1sqr n HIS 18 Ca 0.00 0.00 0.09 0.00 0.46 0.00 0.00 57.72 58.27 1sqr n HIS 18 Cb 0.00 0.01 -0.05 0.00 -0.12 0.00 0.00 29.99 29.83 1sqr n HIS 18 CO 0.00 0.00 0.00 -1.71 0.46 0.00 0.00 176.34 175.09 1sqr n ASN 19 N 0.00 -4.22 -4.70 0.26 4.05 -1.26 -4.81 115.26 104.57 1sqr n ASN 19 Ca 0.00 0.74 -0.42 0.00 0.45 0.00 0.00 54.58 55.35 1sqr n ASN 19 Cb 0.05 -2.60 -0.03 0.00 1.23 0.00 0.00 39.78 38.42 1sqr n ASN 19 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 177.26 174.75 1sqr s ASN 20 N -5.81 7.28 0.65 1.20 6.03 -1.26 -4.30 114.94 118.73 1sqr s ASN 20 Ca 0.00 1.70 0.02 0.00 -1.03 0.00 0.00 52.86 53.56 1sqr s ASN 20 Cb 0.00 -2.57 0.10 0.00 -3.03 0.00 0.00 41.25 35.75 1sqr s ASN 20 CO 0.00 -0.35 0.90 -0.69 -2.03 0.00 0.00 177.10 174.93 1sqr s VAL 21 N 1.29 2.23 -0.10 3.54 1.01 -0.00 -4.86 120.40 123.51 1sqr s VAL 21 Ca 0.53 -0.72 -0.04 0.00 0.00 0.00 0.00 61.98 61.75 1sqr s VAL 21 Cb -0.22 -2.52 0.05 0.00 0.00 0.00 0.00 36.38 33.70 1sqr s VAL 21 CO 0.26 0.00 0.17 -0.32 0.00 0.00 0.00 175.10 175.21 1sqr s MET 22 N -4.95 0.05 0.03 2.72 1.75 -0.15 -2.08 119.30 116.67 1sqr s MET 22 Ca 0.64 0.54 -0.27 0.00 -1.25 0.00 0.00 55.69 55.35 1sqr s MET 22 Cb -0.06 -0.35 -0.05 0.00 2.84 0.00 0.00 34.83 37.21 1sqr s MET 22 CO 0.42 -0.34 0.83 0.42 -0.65 0.00 0.00 175.02 175.71 1sqr s ILE 23 N 2.30 4.76 0.05 10.11 -1.09 -0.93 -0.21 121.20 136.20 1sqr s ILE 23 Ca 0.03 1.77 0.00 0.00 -2.23 0.00 0.00 60.65 60.22 1sqr s ILE 23 Cb -0.12 -4.18 -0.03 0.00 -1.58 0.00 0.00 42.46 36.54 1sqr s ILE 23 CO -0.06 0.30 -0.04 -0.63 -1.23 0.00 0.00 174.94 173.28 1sqr s ILE 24 N 0.29 0.31 -0.05 2.92 1.01 0.34 -2.65 121.20 123.37 1sqr s ILE 24 Ca 0.42 -1.55 -0.02 0.00 0.00 0.00 0.00 60.65 59.50 1sqr s ILE 24 Cb -0.21 -1.17 0.03 0.00 0.01 0.00 0.00 42.46 41.13 1sqr s ILE 24 CO 0.24 -0.80 0.08 -0.75 0.00 0.00 0.00 174.94 173.71 1sqr s LYS 25 N -3.11 -0.06 -0.59 2.79 2.20 -0.19 0.17 119.74 120.95 1sqr s LYS 25 Ca 0.01 0.41 -0.04 0.00 -0.36 0.00 0.00 55.97 55.99 1sqr s LYS 25 Cb 0.02 -0.48 -0.04 0.00 -1.51 0.00 0.00 37.83 35.82 1sqr s LYS 25 CO -0.06 -0.33 1.77 -0.35 -0.36 0.00 0.00 175.35 176.02 1sqr n PRO 26 N 5.30 1.40 0.00 4.03 -0.05 -1.26 0.00 135.00 144.43 1sqr n PRO 26 Ca -0.03 -1.11 0.00 0.00 -0.05 0.00 0.00 63.50 62.31 1sqr n PRO 26 Cb 0.50 -2.27 0.00 0.00 -0.05 0.00 0.00 33.50 31.68 1sqr n PRO 26 CO 0.00 0.00 0.00 -0.11 -0.05 0.00 0.00 175.50 175.34 1sqr n LEU 27 N 4.31 0.00 0.00 1.53 7.94 -1.25 -3.62 117.00 125.91 1sqr n LEU 27 Ca 0.30 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.20 1sqr n LEU 27 Cb 0.11 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.06 1sqr n LEU 27 CO 0.61 0.00 0.00 -0.90 -1.11 0.00 0.00 177.39 175.99 1sqr n ASP 28 N 0.70 0.00 -3.99 1.96 5.75 -1.26 -4.96 116.55 114.75 1sqr n ASP 28 Ca 0.00 0.00 -0.35 0.00 -0.01 0.00 0.00 54.79 54.43 1sqr n ASP 28 Cb 0.00 0.00 -0.00 0.00 -1.03 0.00 0.00 41.12 40.09 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 0.00 -3.36 -1.44 2.12 0.31 -1.24 -4.60 118.33 110.13 1sqr n VAL 29 Ca 0.00 -0.66 -0.25 0.00 -0.01 0.00 0.00 64.34 63.42 1sqr n VAL 29 Cb 0.00 -2.71 -0.07 0.00 -0.91 0.00 0.00 33.84 30.15 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 -2.61 6.36 -3.18 4.52 0.23 -1.25 -3.60 115.26 115.73 1sqr n ASN 30 Ca -0.19 -3.11 0.02 0.00 -0.53 0.00 0.00 54.58 50.78 1sqr n ASN 30 Cb 0.62 -1.26 -0.02 0.00 -2.08 0.00 0.00 39.78 37.04 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 0.58 -1.20 0.50 0.53 0.01 -1.26 -4.96 113.70 107.91 1sqr s SER 31 Ca 0.60 0.71 0.33 0.00 1.31 0.00 0.00 55.95 58.89 1sqr s SER 31 Cb 0.37 2.02 1.45 0.00 0.21 0.00 0.00 66.02 70.06 1sqr s SER 31 CO -0.19 -0.27 1.78 -0.09 0.41 0.00 0.00 173.24 174.88 1sqr h ARG 32 N 8.02 0.09 0.47 12.44 2.43 -1.70 0.52 114.38 136.65 1sqr h ARG 32 Ca -0.20 -0.01 -0.02 0.00 -0.81 0.00 0.00 59.98 58.94 1sqr h ARG 32 Cb 1.16 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.70 1sqr h ARG 32 CO 0.25 0.06 -0.23 0.93 -1.51 0.00 0.00 179.97 179.47 1sqr h GLU 33 N 0.10 -0.61 -0.62 0.20 4.39 -1.95 0.28 114.58 116.36 1sqr h GLU 33 Ca 0.60 0.04 -0.08 0.00 0.34 0.00 0.00 59.36 60.25 1sqr h GLU 33 Cb 2.15 0.14 -0.02 0.00 -0.10 0.00 0.00 28.75 30.91 1sqr h GLU 33 CO -0.10 -0.35 0.06 0.93 -1.16 0.00 0.00 179.01 178.40 1sqr h GLU 34 N -0.77 1.05 0.90 2.33 4.39 -1.10 -2.36 114.58 119.02 1sqr h GLU 34 Ca -0.06 -0.29 -0.04 0.00 0.34 0.00 0.00 59.36 59.30 1sqr h GLU 34 Cb 0.55 -0.12 0.00 0.00 -0.10 0.00 0.00 28.75 29.08 1sqr h GLU 34 CO 0.11 0.99 -0.49 0.00 -1.16 0.00 0.00 179.01 178.46 1sqr h ALA 35 N 1.08 -1.30 -0.13 3.43 0.00 -0.01 -1.44 119.26 120.89 1sqr h ALA 35 Ca 0.19 -0.27 0.04 0.00 0.00 0.00 0.00 54.91 54.86 1sqr h ALA 35 Cb 0.47 0.57 -0.01 0.00 0.00 0.00 0.00 17.79 18.83 1sqr h ALA 35 CO 0.02 -1.24 0.35 0.77 0.00 0.00 0.00 179.25 179.14 1sqr h SER 36 N -1.27 0.00 0.37 0.00 0.02 -0.42 -1.52 113.55 110.73 1sqr h SER 36 Ca -0.12 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.81 1sqr h SER 36 Cb 1.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.54 1sqr h SER 36 CO 0.16 0.00 -0.18 0.50 -1.14 0.00 0.00 176.83 176.18 1sqr h LYS 37 N 0.00 -0.48 -0.68 3.45 3.64 -0.72 -3.19 116.57 118.60 1sqr h LYS 37 Ca 0.06 0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.48 1sqr h LYS 37 Cb 0.75 0.11 0.00 0.00 -0.41 0.00 0.00 32.23 32.68 1sqr h LYS 37 CO -0.00 -0.32 0.00 1.47 -2.27 0.00 0.00 179.45 178.33 1sqr n LEU 38 N -4.16 0.75 -0.25 5.20 -0.00 -0.92 -4.15 117.00 113.47 1sqr n LEU 38 Ca -0.06 -0.38 0.26 0.00 -0.00 0.00 0.00 56.01 55.83 1sqr n LEU 38 Cb 0.20 -0.34 0.62 0.00 -0.00 0.00 0.00 43.42 43.90 1sqr n LEU 38 CO 0.15 0.18 1.25 -0.29 -0.00 0.00 0.00 177.39 178.68 1sqr h ILE 39 N 0.07 0.56 -0.64 1.47 2.10 -1.28 0.44 117.51 120.22 1sqr h ILE 39 Ca 0.00 -0.07 -0.18 0.00 1.08 0.00 0.00 64.86 65.69 1sqr h ILE 39 Cb 0.36 0.34 -0.11 0.00 -1.09 0.00 0.00 36.82 36.33 1sqr h ILE 39 CO 0.01 0.04 0.20 0.61 -1.08 0.00 0.00 178.15 177.92 1sqr n GLY 40 N -1.62 3.81 3.77 8.18 0.00 -1.26 -4.55 105.19 113.52 1sqr n GLY 40 Ca 0.21 -1.03 -0.37 0.00 0.00 0.00 0.00 46.02 44.84 1sqr n GLY 40 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1sqr s ARG 41 N -2.99 3.88 -0.26 1.61 6.06 0.15 -4.87 118.95 122.53 1sqr s ARG 41 Ca 0.53 1.71 -0.14 0.00 -2.50 0.00 0.00 55.73 55.33 1sqr s ARG 41 Cb 0.43 -2.46 -0.04 0.00 0.06 0.00 0.00 34.95 32.94 1sqr s ARG 41 CO 0.12 -0.44 0.35 -1.17 -2.50 0.00 0.00 175.30 171.66 1sqr s LEU 42 N -2.90 4.06 -0.20 -0.88 2.96 -1.26 -3.62 118.68 116.83 1sqr s LEU 42 Ca 0.62 0.28 -0.23 0.00 -0.22 0.00 0.00 54.13 54.58 1sqr s LEU 42 Cb -0.27 -2.39 -0.02 0.00 0.50 0.00 0.00 46.19 44.01 1sqr s LEU 42 CO 0.33 -0.14 0.72 0.68 -1.32 0.00 0.00 176.35 176.62 1sqr s VAL 43 N 1.88 4.94 -0.51 1.68 -7.23 -1.19 -4.74 120.40 115.23 1sqr s VAL 43 Ca 0.14 1.38 -0.08 0.00 -1.81 0.00 0.00 61.98 61.61 1sqr s VAL 43 Cb -0.16 -4.03 0.13 0.00 0.56 0.00 0.00 36.38 32.88 1sqr s VAL 43 CO 0.09 0.05 0.37 -0.22 -0.31 0.00 0.00 175.10 175.08 1sqr s LEU 44 N 2.19 5.66 -0.39 1.32 2.96 -0.15 -0.42 118.68 129.85 1sqr s LEU 44 Ca 0.32 -2.09 -0.24 0.00 -0.22 0.00 0.00 54.13 51.90 1sqr s LEU 44 Cb -0.16 -1.98 0.02 0.00 0.50 0.00 0.00 46.19 44.56 1sqr s LEU 44 CO 0.10 -0.63 0.83 0.86 -1.32 0.00 0.00 176.35 176.19 1sqr s TRP 45 N 1.09 3.06 -0.88 5.38 -0.00 -0.80 -3.14 118.94 123.64 1sqr s TRP 45 Ca 0.08 0.50 -0.23 0.00 -0.00 0.00 0.00 56.10 56.46 1sqr s TRP 45 Cb -0.24 -3.58 0.07 0.00 -0.00 0.00 0.00 33.47 29.72 1sqr s TRP 45 CO -0.02 -0.85 1.26 0.21 -0.00 0.00 0.00 176.95 177.55 1sqr s LYS 46 N 3.30 3.43 1.06 5.86 2.20 -1.26 -1.67 119.74 132.66 1sqr s LYS 46 Ca 0.33 -1.05 -0.12 0.00 -0.36 0.00 0.00 55.97 54.77 1sqr s LYS 46 Cb -0.12 -4.83 0.22 0.00 -1.51 0.00 0.00 37.83 31.59 1sqr s LYS 46 CO 0.20 -2.03 1.07 -1.54 -0.36 0.00 0.00 175.35 172.68 1sqr s SER 47 N 4.20 1.93 0.11 1.43 1.04 -1.20 -4.97 113.70 116.24 1sqr s SER 47 Ca 0.37 1.52 -0.03 0.00 0.48 0.00 0.00 55.95 58.29 1sqr s SER 47 Cb -0.05 -2.22 -0.17 0.00 0.10 0.00 0.00 66.02 63.68 1sqr s SER 47 CO -0.02 -3.61 1.24 1.55 0.98 0.00 0.00 173.24 173.38 1sqr h PRO 48 N -2.22 0.31 0.00 4.02 0.14 -1.95 -3.18 132.00 129.12 1sqr h PRO 48 Ca -0.56 -0.42 0.00 0.00 0.14 0.00 0.00 66.00 65.16 1sqr h PRO 48 Cb 1.32 0.14 0.00 0.00 0.14 0.00 0.00 31.00 32.60 1sqr h PRO 48 CO 0.51 1.14 0.00 0.43 0.14 0.00 0.00 178.00 180.22 1sqr n SER 49 N -3.63 0.00 0.00 1.44 7.64 -1.26 -4.80 113.62 113.01 1sqr n SER 49 Ca -0.07 -0.92 0.00 0.00 1.01 0.00 0.00 58.87 58.89 1sqr n SER 49 Cb 0.92 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 64.12 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 0.21 1.81 3.55 0.23 0.00 -1.20 -4.99 105.19 104.80 1sqr n GLY 50 Ca 0.08 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.39 3.07 -0.52 1.61 2.20 -1.26 -4.84 119.74 119.61 1sqr s LYS 51 Ca 0.00 -0.02 -0.29 0.00 -0.36 0.00 0.00 55.97 55.31 1sqr s LYS 51 Cb 0.00 -4.22 0.03 0.00 -1.51 0.00 0.00 37.83 32.12 1sqr s LYS 51 CO 0.00 -2.27 1.21 0.42 -0.36 0.00 0.00 175.35 174.35 1sqr s ILE 52 N 6.49 4.06 -0.16 5.43 1.09 -1.26 -3.25 121.20 133.61 1sqr s ILE 52 Ca 0.43 1.02 -0.20 0.00 -1.10 0.00 0.00 60.65 60.80 1sqr s ILE 52 Cb -0.09 -4.60 -0.03 0.00 -1.06 0.00 0.00 42.46 36.67 1sqr s ILE 52 CO 0.17 -1.14 0.56 -0.76 -0.10 0.00 0.00 174.94 173.67 1sqr s LEU 53 N 4.90 4.20 -0.44 2.97 1.43 -0.67 -4.93 118.68 126.15 1sqr s LEU 53 Ca 0.48 0.82 -0.21 0.00 -1.03 0.00 0.00 54.13 54.19 1sqr s LEU 53 Cb -0.08 -2.81 0.02 0.00 0.03 0.00 0.00 46.19 43.36 1sqr s LEU 53 CO 0.29 -0.15 0.66 -0.54 0.23 0.00 0.00 176.35 176.83 1sqr s LYS 54 N 1.34 3.30 0.67 1.70 1.02 -1.26 -1.90 119.74 124.61 1sqr s LYS 54 Ca 0.28 -0.34 0.04 0.00 0.02 0.00 0.00 55.97 55.97 1sqr s LYS 54 Cb -0.16 -3.95 0.12 0.00 -0.52 0.00 0.00 37.83 33.32 1sqr s LYS 54 CO 0.11 -1.01 0.92 0.20 -0.92 0.00 0.00 175.35 174.65 1sqr s GLY 55 N 2.01 1.74 -0.18 -3.33 0.00 0.44 -4.88 107.32 103.12 1sqr s GLY 55 Ca 0.23 -1.96 -0.11 0.00 0.00 0.00 0.00 44.72 42.88 1sqr s GLY 55 CO 0.19 -1.41 0.46 1.25 0.00 0.00 0.00 173.10 173.58 1sqr s LYS 56 N -4.96 0.46 0.32 2.90 2.20 -1.26 -3.14 119.74 116.25 1sqr s LYS 56 Ca 0.65 0.83 -0.27 0.00 -0.36 0.00 0.00 55.97 56.81 1sqr s LYS 56 Cb -0.05 0.04 -0.09 0.00 -1.51 0.00 0.00 37.83 36.22 1sqr s LYS 56 CO 0.42 -0.14 1.05 0.42 -0.36 0.00 0.00 175.35 176.74 1sqr s ILE 57 N 1.27 3.68 -0.17 5.43 1.01 -1.24 -3.43 121.20 127.74 1sqr s ILE 57 Ca -0.08 1.51 0.08 0.00 0.00 0.00 0.00 60.65 62.17 1sqr s ILE 57 Cb -0.07 -3.90 -0.16 0.00 0.01 0.00 0.00 42.46 38.34 1sqr s ILE 57 CO -0.12 0.23 -0.04 1.33 0.00 0.00 0.00 174.94 176.34 1sqr n VAL 58 N 0.72 1.09 -3.50 2.92 0.24 -0.82 -4.81 118.33 114.17 1sqr n VAL 58 Ca 0.01 -0.56 -0.11 0.00 -2.04 0.00 0.00 64.34 61.64 1sqr n VAL 58 Cb 0.47 -0.85 -0.03 0.00 -1.47 0.00 0.00 33.84 31.96 1sqr n VAL 58 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1sqr s ARG 59 N -2.38 0.91 -0.10 7.34 1.70 -1.26 -5.02 118.95 120.14 1sqr s ARG 59 Ca -0.16 -0.15 -0.09 0.00 -0.47 0.00 0.00 55.73 54.86 1sqr s ARG 59 Cb 0.06 0.42 -0.04 0.00 -0.57 0.00 0.00 34.95 34.81 1sqr s ARG 59 CO 0.55 -0.36 0.21 0.54 -1.08 0.00 0.00 175.30 175.17 1sqr s VAL 60 N -2.50 5.38 0.19 4.99 0.11 -1.26 -1.01 120.40 126.30 1sqr s VAL 60 Ca 0.00 0.37 -0.03 0.00 -2.93 0.00 0.00 61.98 59.39 1sqr s VAL 60 Cb -0.01 -3.49 -0.03 0.00 -1.53 0.00 0.00 36.38 31.32 1sqr s VAL 60 CO -0.04 0.59 0.18 -2.28 -3.33 0.00 0.00 175.10 170.22 1sqr s HIS 61 N -0.93 0.94 0.00 1.54 5.04 -0.67 -4.90 115.29 116.31 1sqr s HIS 61 Ca 0.17 -1.22 0.00 0.00 -1.54 0.00 0.00 55.06 52.47 1sqr s HIS 61 Cb -0.13 -0.40 0.00 0.00 0.04 0.00 0.00 32.58 32.09 1sqr s HIS 61 CO 0.06 -0.67 0.00 0.41 -2.34 0.00 0.00 174.74 172.20 1sqr n GLY 62 N -0.25 2.53 4.59 1.59 0.00 -1.26 -2.07 105.19 110.32 1sqr n GLY 62 Ca -0.01 -0.20 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 0.00 0.00 1.14 2.61 -2.24 -1.26 -4.30 114.28 110.23 1sqr n THR 63 Ca 0.00 0.00 0.13 0.00 -2.27 0.00 0.00 64.05 61.91 1sqr n THR 63 Cb 0.00 0.00 0.35 0.00 -2.10 0.00 0.00 70.33 68.58 1sqr n THR 63 CO 0.00 0.00 0.00 2.29 -0.57 0.00 0.00 175.07 176.79 1sqr n LYS 64 N 0.00 0.42 0.00 -0.78 2.85 -1.26 -2.07 118.16 117.31 1sqr n LYS 64 Ca 0.00 -0.23 0.00 0.00 -1.05 0.00 0.00 58.31 57.03 1sqr n LYS 64 Cb 0.00 -1.50 0.00 0.00 -0.65 0.00 0.00 35.03 32.88 1sqr n LYS 64 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 1sqr n GLY 65 N 1.41 3.46 0.00 2.58 0.00 -1.24 -3.85 105.19 107.55 1sqr n GLY 65 Ca 0.09 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 45.38 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 0.00 0.00 -3.48 4.61 0.00 -0.88 -4.77 120.51 115.99 1sqr n ALA 66 Ca 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.30 1sqr n ALA 66 Cb 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.37 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 -2.00 0.00 0.27 0.00 -7.23 0.13 -1.66 120.40 109.91 1sqr s VAL 67 Ca 0.00 -0.02 -0.11 0.00 -1.81 0.00 0.00 61.98 60.04 1sqr s VAL 67 Cb 0.00 -0.82 -0.08 0.00 0.56 0.00 0.00 36.38 36.05 1sqr s VAL 67 CO 0.00 -0.01 0.62 -0.13 -0.31 0.00 0.00 175.10 175.27 1sqr s ARG 68 N 0.15 3.86 0.14 4.82 3.00 -0.18 -0.50 118.95 130.24 1sqr s ARG 68 Ca -0.01 0.41 -0.08 0.00 0.00 0.00 0.00 55.73 56.05 1sqr s ARG 68 Cb -0.04 -2.56 -0.01 0.00 0.00 0.00 0.00 34.95 32.34 1sqr s ARG 68 CO 0.02 0.24 0.24 0.00 0.00 0.00 0.00 175.30 175.79 1sqr s ALA 69 N -1.91 -0.01 -0.12 2.13 0.00 0.71 -1.94 121.76 120.62 1sqr s ALA 69 Ca 0.50 -0.84 -0.05 0.00 0.00 0.00 0.00 51.96 51.57 1sqr s ALA 69 Cb -0.11 0.74 0.06 0.00 0.00 0.00 0.00 23.12 23.81 1sqr s ALA 69 CO 0.21 -0.59 0.25 1.03 0.00 0.00 0.00 175.76 176.65 1sqr s ARG 70 N -3.94 0.14 -0.09 0.00 0.52 -1.22 -0.98 118.95 113.38 1sqr s ARG 70 Ca 0.14 0.70 -0.10 0.00 -0.52 0.00 0.00 55.73 55.95 1sqr s ARG 70 Cb 0.04 -0.07 -0.05 0.00 0.52 0.00 0.00 34.95 35.39 1sqr s ARG 70 CO -0.03 -0.27 0.24 -0.06 0.02 0.00 0.00 175.30 175.19 1sqr s PHE 71 N 2.26 3.63 0.00 -0.53 0.40 -1.26 -4.24 117.98 118.23 1sqr s PHE 71 Ca 0.00 0.68 0.00 0.00 -0.60 0.00 0.00 56.93 57.01 1sqr s PHE 71 Cb -0.12 -2.10 0.00 0.00 0.51 0.00 0.00 43.02 41.32 1sqr s PHE 71 CO -0.08 0.65 1.23 -0.85 0.70 0.00 0.00 175.22 176.87 1sqr n GLU 72 N 2.11 0.75 0.00 0.44 0.28 -1.26 -4.58 120.64 118.37 1sqr n GLU 72 Ca -0.17 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.83 1sqr n GLU 72 Cb 0.54 -1.13 0.00 0.00 1.43 0.00 0.00 31.44 32.28 1sqr n GLU 72 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 177.13 178.14 1sqr n LYS 73 N 1.28 0.00 0.00 3.44 4.81 -1.26 -4.93 118.16 121.50 1sqr n LYS 73 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1sqr n LYS 73 Cb 0.37 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.42 1sqr n LYS 73 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1sqr n GLY 74 N 0.00 0.00 3.59 3.14 0.00 -1.26 -4.03 105.19 106.63 1sqr n GLY 74 Ca 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 46.02 45.56 1sqr n GLY 74 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1sqr n LEU 75 N -2.19 3.16 0.00 0.99 4.77 -1.26 -4.96 117.00 117.51 1sqr n LEU 75 Ca 0.00 0.52 -0.15 0.00 -0.03 0.00 0.00 56.01 56.35 1sqr n LEU 75 Cb 0.00 -1.44 0.13 0.00 -2.33 0.00 0.00 43.42 39.78 1sqr n LEU 75 CO 0.00 -0.43 0.30 -2.65 -1.33 0.00 0.00 177.39 173.27 1sqr n PRO 76 N 7.97 -2.15 -1.57 3.23 -0.02 -1.26 -4.85 135.00 136.36 1sqr n PRO 76 Ca 0.30 -0.87 -0.52 0.00 -2.02 0.00 0.00 63.50 60.39 1sqr n PRO 76 Cb 0.35 -0.82 -0.07 0.00 -0.02 0.00 0.00 33.50 32.94 1sqr n PRO 76 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1sqr n GLY 77 N -1.24 0.82 0.88 -1.23 0.00 -1.26 -4.46 105.19 98.71 1sqr n GLY 77 Ca 0.08 0.92 0.00 0.00 0.00 0.00 0.00 46.02 47.01 1sqr n GLY 77 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1sqr n GLN 78 N 7.08 -2.41 0.00 1.61 0.00 -1.26 -5.04 117.38 117.35 1sqr n GLN 78 Ca 0.33 1.83 0.00 0.00 -0.00 0.00 0.00 57.00 59.16 1sqr n GLN 78 Cb 0.22 -2.19 0.00 0.00 0.00 0.00 0.00 30.24 28.26 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 -1.62 0.00 -1.56 1.69 0.00 -1.26 -5.08 120.51 112.69 1sqr n ALA 79 Ca 0.00 0.00 -0.56 0.00 0.00 0.00 0.00 53.44 52.88 1sqr n ALA 79 Cb 0.15 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.53 1sqr n ALA 79 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1sqr n LEU 80 N 0.00 0.83 0.00 0.00 7.94 -1.26 -0.81 117.00 123.70 1sqr n LEU 80 Ca 0.00 1.14 0.00 0.00 -1.11 0.00 0.00 56.01 56.04 1sqr n LEU 80 Cb 0.00 -1.04 0.00 0.00 0.53 0.00 0.00 43.42 42.91 1sqr n LEU 80 CO 0.00 -1.44 0.00 0.61 -1.11 0.00 0.00 177.39 175.45 1sqr n GLY 81 N 2.15 0.30 3.74 -3.96 0.00 -1.26 -5.06 105.19 101.10 1sqr n GLY 81 Ca 0.20 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.81 1sqr n GLY 81 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1sqr s ASP 82 N -2.35 7.03 0.11 1.61 1.01 0.01 -4.70 116.67 119.39 1sqr s ASP 82 Ca 0.00 2.33 -0.31 0.00 0.71 0.00 0.00 52.55 55.28 1sqr s ASP 82 Cb 0.00 -2.61 -0.08 0.00 1.01 0.00 0.00 42.92 41.24 1sqr s ASP 82 CO 0.00 -0.40 1.42 -0.31 0.21 0.00 0.00 175.17 176.09 1sqr s TYR 83 N -0.25 3.16 0.63 4.23 1.51 -1.26 -4.14 117.35 121.23 1sqr s TYR 83 Ca 0.52 0.88 -0.02 0.00 -1.01 0.00 0.00 57.07 57.45 1sqr s TYR 83 Cb -0.34 -3.72 0.06 0.00 -0.11 0.00 0.00 41.96 37.85 1sqr s TYR 83 CO 0.39 -2.55 0.89 0.14 -1.11 0.00 0.00 175.55 173.31 1sqr s VAL 84 N 1.27 2.46 -0.00 0.71 -7.23 -0.52 -4.91 120.40 112.18 1sqr s VAL 84 Ca 0.65 -0.51 -0.15 0.00 -1.81 0.00 0.00 61.98 60.16 1sqr s VAL 84 Cb -0.37 -2.95 0.02 0.00 0.56 0.00 0.00 36.38 33.64 1sqr s VAL 84 CO 0.30 0.00 0.32 -1.61 -0.31 0.00 0.00 175.10 173.80 1sqr s GLU 85 N -4.98 0.71 -0.91 4.82 2.02 -1.26 -1.02 118.70 118.08 1sqr s GLU 85 Ca 0.60 -0.26 -0.01 0.00 0.02 0.00 0.00 54.97 55.32 1sqr s GLU 85 Cb -0.10 0.31 0.27 0.00 0.10 0.00 0.00 34.13 34.71 1sqr s GLU 85 CO 0.41 -0.21 1.07 -0.89 0.02 0.00 0.00 175.26 175.67 1sqr n ILE 86 N 1.10 3.82 1.76 -1.63 5.41 -1.04 -0.98 119.36 127.80 1sqr n ILE 86 Ca -0.21 -5.49 0.15 0.00 1.00 0.00 0.00 62.75 58.21 1sqr n ILE 86 Cb 0.57 -2.19 0.74 0.00 -0.71 0.00 0.00 39.64 38.05 1sqr n ILE 86 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07