#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 2.47 0.28 0.03 1.70 -1.26 -4.97 118.95 117.19 1sqr s ARG 2 Ca 0.00 -1.56 0.01 0.00 -0.47 0.00 0.00 55.73 53.71 1sqr s ARG 2 Cb 0.00 -2.59 -0.00 0.00 -0.57 0.00 0.00 34.95 31.78 1sqr s ARG 2 CO 0.00 -0.60 0.34 -0.89 -1.08 0.00 0.00 175.30 173.07 1sqr n ILE 3 N -2.01 0.00 -3.44 4.99 5.41 -1.25 -4.92 119.36 118.13 1sqr n ILE 3 Ca 0.10 -1.58 -0.16 0.00 1.00 0.00 0.00 62.75 62.12 1sqr n ILE 3 Cb 0.61 0.90 -0.11 0.00 -0.71 0.00 0.00 39.64 40.34 1sqr n ILE 3 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 176.55 174.96 1sqr s LYS 4 N -2.77 0.26 0.41 0.38 -2.85 -1.26 -2.50 119.74 111.41 1sqr s LYS 4 Ca 0.26 0.17 0.05 0.00 -1.00 0.00 0.00 55.97 55.45 1sqr s LYS 4 Cb -0.00 -0.91 0.07 0.00 -2.06 0.00 0.00 37.83 34.94 1sqr s LYS 4 CO 0.18 -0.76 0.57 0.41 0.10 0.00 0.00 175.35 175.85 1sqr n GLY 5 N 5.33 1.72 2.87 0.59 0.00 0.14 -3.84 105.19 111.99 1sqr n GLY 5 Ca -0.04 -2.16 -0.12 0.00 0.00 0.00 0.00 46.02 43.70 1sqr n GLY 5 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1sqr s VAL 6 N -1.54 -0.01 0.54 1.61 1.01 -0.39 -1.35 120.40 120.27 1sqr s VAL 6 Ca 0.42 0.02 -0.16 0.00 0.00 0.00 0.00 61.98 62.26 1sqr s VAL 6 Cb -0.03 -0.02 -0.07 0.00 0.00 0.00 0.00 36.38 36.26 1sqr s VAL 6 CO 0.27 0.01 1.01 -0.69 0.00 0.00 0.00 175.10 175.69 1sqr s VAL 7 N 0.10 4.35 0.00 2.92 1.01 -1.26 -1.80 120.40 125.72 1sqr s VAL 7 Ca -0.01 1.12 0.00 0.00 0.00 0.00 0.00 61.98 63.09 1sqr s VAL 7 Cb -0.01 -3.64 0.00 0.00 0.00 0.00 0.00 36.38 32.73 1sqr s VAL 7 CO -0.00 -0.65 0.00 0.18 0.00 0.00 0.00 175.10 174.63 1sqr n LEU 8 N -1.71 1.24 -3.61 3.92 4.77 -1.23 -4.83 117.00 115.55 1sqr n LEU 8 Ca 0.07 0.00 -0.03 0.00 -0.03 0.00 0.00 56.01 56.02 1sqr n LEU 8 Cb 0.54 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.57 1sqr n LEU 8 CO 0.47 0.15 0.50 -0.94 -1.33 0.00 0.00 177.39 176.24 1sqr s SER 9 N -4.29 -0.75 -0.25 -1.43 1.04 -1.26 -5.06 113.70 101.70 1sqr s SER 9 Ca 0.00 1.14 -0.09 0.00 0.48 0.00 0.00 55.95 57.48 1sqr s SER 9 Cb 0.00 1.50 -0.04 0.00 0.10 0.00 0.00 66.02 67.57 1sqr s SER 9 CO 0.00 -0.17 0.13 -0.47 0.98 0.00 0.00 173.24 173.71 1sqr s TYR 10 N 1.84 3.20 -0.48 5.02 5.04 -1.26 -2.06 117.35 128.65 1sqr s TYR 10 Ca -0.08 -0.03 -0.23 0.00 -2.44 0.00 0.00 57.07 54.29 1sqr s TYR 10 Cb -0.06 -2.27 0.03 0.00 0.35 0.00 0.00 41.96 40.01 1sqr s TYR 10 CO -0.17 -0.13 0.83 0.50 -1.34 0.00 0.00 175.55 175.23 1sqr s ARG 11 N 1.38 3.38 -1.23 4.97 3.52 0.26 -4.95 118.95 126.29 1sqr s ARG 11 Ca 0.06 -0.17 -0.05 0.00 -0.13 0.00 0.00 55.73 55.44 1sqr s ARG 11 Cb -0.15 -3.98 0.14 0.00 -1.56 0.00 0.00 34.95 29.41 1sqr s ARG 11 CO 0.06 -1.22 2.33 -2.13 -0.81 0.00 0.00 175.30 173.53 1sqr n ARG 12 N 6.90 4.57 0.00 5.12 0.63 -1.26 -0.98 116.66 131.64 1sqr n ARG 12 Ca 0.02 -3.56 0.00 0.00 -0.92 0.00 0.00 57.85 53.39 1sqr n ARG 12 Cb 0.48 -2.58 0.00 0.00 0.45 0.00 0.00 32.46 30.81 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 1.41 0.00 -0.87 6.15 2.88 -1.25 -4.89 113.62 117.04 1sqr n SER 13 Ca 0.60 0.00 0.01 0.00 -1.33 0.00 0.00 58.87 58.15 1sqr n SER 13 Cb 0.27 0.00 -0.00 0.00 -0.75 0.00 0.00 64.21 63.72 1sqr n SER 13 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1sqr n LYS 14 N 0.00 -0.21 -0.33 -1.46 5.02 -1.26 -4.77 118.16 115.16 1sqr n LYS 14 Ca 0.00 0.14 -0.23 0.00 -2.02 0.00 0.00 58.31 56.20 1sqr n LYS 14 Cb 0.00 -0.25 0.22 0.00 -0.02 0.00 0.00 35.03 34.97 1sqr n LYS 14 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 1sqr n GLU 15 N -1.85 -3.24 -2.98 1.97 0.00 -1.26 -4.56 120.64 108.71 1sqr n GLU 15 Ca 0.00 -1.08 -0.01 0.00 0.00 0.00 0.00 57.16 56.08 1sqr n GLU 15 Cb 0.05 -1.63 -0.01 0.00 0.00 0.00 0.00 31.44 29.86 1sqr n GLU 15 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.13 175.42 1sqr n ASN 16 N -3.75 -6.49 -4.00 -1.84 2.85 -1.26 -4.69 115.26 96.08 1sqr n ASN 16 Ca 0.10 0.88 -0.50 0.00 -0.11 0.00 0.00 54.58 54.95 1sqr n ASN 16 Cb 0.44 -2.95 -0.06 0.00 1.24 0.00 0.00 39.78 38.45 1sqr n ASN 16 CO 0.00 0.00 0.00 1.67 -2.11 0.00 0.00 177.26 176.82 1sqr n GLN 17 N 1.41 0.00 -0.01 1.20 -0.06 -1.26 -4.75 117.38 113.91 1sqr n GLN 17 Ca -0.05 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 54.95 1sqr n GLN 17 Cb 0.30 -1.21 0.00 0.00 -4.06 0.00 0.00 30.24 25.27 1sqr n GLN 17 CO 0.00 0.00 0.00 1.58 -0.20 0.00 0.00 177.06 178.44 1sqr n HIS 18 N 0.94 0.00 -1.15 3.69 -0.00 -1.26 -5.16 115.22 112.28 1sqr n HIS 18 Ca 0.17 0.00 0.13 0.00 0.46 0.00 0.00 57.72 58.48 1sqr n HIS 18 Cb 0.12 0.08 -0.05 0.00 -0.12 0.00 0.00 29.99 30.02 1sqr n HIS 18 CO 0.00 0.00 0.00 0.27 0.46 0.00 0.00 176.34 177.07 1sqr n ASN 19 N 0.00 -6.08 -4.62 0.26 6.94 -1.26 -4.55 115.26 105.95 1sqr n ASN 19 Ca 0.00 0.68 -0.43 0.00 -0.02 0.00 0.00 54.58 54.81 1sqr n ASN 19 Cb 0.09 -3.68 -0.02 0.00 -2.36 0.00 0.00 39.78 33.81 1sqr n ASN 19 CO 0.00 0.00 0.00 0.54 -1.03 0.00 0.00 177.26 176.77 1sqr s ASN 20 N -5.86 6.76 0.39 0.53 4.22 -1.26 -3.80 114.94 115.92 1sqr s ASN 20 Ca 0.00 0.71 0.08 0.00 -2.14 0.00 0.00 52.86 51.51 1sqr s ASN 20 Cb 0.00 -2.53 -0.03 0.00 1.28 0.00 0.00 41.25 39.97 1sqr s ASN 20 CO 0.00 -1.05 0.33 -0.69 -2.04 0.00 0.00 177.10 173.65 1sqr s VAL 21 N 3.99 2.87 -0.13 3.54 1.01 -0.15 -4.54 120.40 126.98 1sqr s VAL 21 Ca 0.45 -1.40 -0.05 0.00 0.00 0.00 0.00 61.98 60.99 1sqr s VAL 21 Cb -0.10 -3.04 0.06 0.00 0.00 0.00 0.00 36.38 33.30 1sqr s VAL 21 CO 0.23 -0.05 0.28 -0.32 0.00 0.00 0.00 175.10 175.24 1sqr s MET 22 N -4.06 0.18 -0.16 2.72 0.00 0.59 -0.57 119.30 117.99 1sqr s MET 22 Ca 0.45 0.75 -0.14 0.00 0.00 0.00 0.00 55.69 56.75 1sqr s MET 22 Cb -0.03 -0.01 -0.05 0.00 0.00 0.00 0.00 34.83 34.74 1sqr s MET 22 CO 0.27 -0.26 0.30 0.42 0.00 0.00 0.00 175.02 175.75 1sqr s ILE 23 N 2.22 5.30 0.13 10.11 1.01 -0.88 0.46 121.20 139.56 1sqr s ILE 23 Ca -0.01 0.55 0.04 0.00 0.00 0.00 0.00 60.65 61.23 1sqr s ILE 23 Cb -0.12 -3.64 -0.04 0.00 0.01 0.00 0.00 42.46 38.68 1sqr s ILE 23 CO -0.09 0.38 -0.09 -0.63 0.00 0.00 0.00 174.94 174.51 1sqr s ILE 24 N 0.51 1.02 -0.32 2.92 1.01 -0.83 -3.55 121.20 121.97 1sqr s ILE 24 Ca 0.16 -2.02 -0.02 0.00 0.00 0.00 0.00 60.65 58.77 1sqr s ILE 24 Cb -0.13 -1.81 0.11 0.00 0.01 0.00 0.00 42.46 40.64 1sqr s ILE 24 CO 0.04 -0.78 0.16 -0.75 0.00 0.00 0.00 174.94 173.61 1sqr s LYS 25 N -3.78 0.44 -0.26 2.79 2.20 -0.74 -1.26 119.74 119.13 1sqr s LYS 25 Ca 0.16 -0.94 -0.29 0.00 -0.36 0.00 0.00 55.97 54.53 1sqr s LYS 25 Cb 0.03 -1.40 -0.34 0.00 -1.51 0.00 0.00 37.83 34.62 1sqr s LYS 25 CO -0.01 -1.08 1.69 -2.30 -0.36 0.00 0.00 175.35 173.29 1sqr n PRO 26 N 4.72 0.02 0.00 4.03 -0.02 -1.26 -1.26 135.00 141.23 1sqr n PRO 26 Ca 0.01 -1.15 0.00 0.00 -2.02 0.00 0.00 63.50 60.34 1sqr n PRO 26 Cb 0.40 -2.81 0.00 0.00 -0.02 0.00 0.00 33.50 31.07 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 11.52 0.00 0.00 2.45 7.94 -1.25 -3.90 117.00 133.76 1sqr n LEU 27 Ca 0.45 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.35 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 1.04 0.00 0.00 -0.90 -1.11 0.00 0.00 177.39 176.42 1sqr n ASP 28 N 7.15 0.00 -3.52 1.96 5.75 -1.26 -4.93 116.55 121.70 1sqr n ASP 28 Ca 0.00 0.00 -0.21 0.00 -0.01 0.00 0.00 54.79 54.57 1sqr n ASP 28 Cb 0.00 0.00 0.06 0.00 -1.03 0.00 0.00 41.12 40.15 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 -6.40 -1.42 2.12 0.31 -1.25 -4.76 118.33 106.93 1sqr n VAL 29 Ca 0.00 -0.84 -0.27 0.00 -0.01 0.00 0.00 64.34 63.22 1sqr n VAL 29 Cb 0.00 -4.92 -0.02 0.00 -0.91 0.00 0.00 33.84 28.00 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 -3.05 6.69 -3.65 4.52 0.23 -1.26 -2.90 115.26 115.84 1sqr n ASN 30 Ca -0.19 -3.30 -0.04 0.00 -0.53 0.00 0.00 54.58 50.51 1sqr n ASN 30 Cb 0.64 -1.16 -0.06 0.00 -2.08 0.00 0.00 39.78 37.12 1sqr n ASN 30 CO 0.00 0.00 0.00 -0.55 -0.93 0.00 0.00 177.26 175.78 1sqr s SER 31 N -0.01 -0.92 0.48 0.53 0.15 -1.25 -4.88 113.70 107.80 1sqr s SER 31 Ca 0.53 1.43 0.18 0.00 0.70 0.00 0.00 55.95 58.79 1sqr s SER 31 Cb 0.37 1.80 1.19 0.00 -1.71 0.00 0.00 66.02 67.68 1sqr s SER 31 CO -0.19 -0.23 2.02 -0.09 1.20 0.00 0.00 173.24 175.95 1sqr h ARG 32 N 7.67 0.19 0.21 5.44 2.43 -1.86 0.50 114.38 128.96 1sqr h ARG 32 Ca -0.22 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 58.92 1sqr h ARG 32 Cb 1.14 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.65 1sqr h ARG 32 CO 0.13 0.13 -0.10 1.49 -1.51 0.00 0.00 179.97 180.11 1sqr h GLU 33 N 0.20 -0.27 0.12 0.20 4.81 -1.95 1.61 114.58 119.30 1sqr h GLU 33 Ca 0.21 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.46 1sqr h GLU 33 Cb 0.59 0.06 0.00 0.00 0.63 0.00 0.00 28.75 30.03 1sqr h GLU 33 CO -0.04 -0.11 -0.06 1.49 -0.73 0.00 0.00 179.01 179.57 1sqr h GLU 34 N -0.37 -0.15 -0.34 1.92 4.57 -1.57 0.36 114.58 119.00 1sqr h GLU 34 Ca -0.03 0.01 0.05 0.00 -1.18 0.00 0.00 59.36 58.21 1sqr h GLU 34 Cb 0.28 0.03 -0.05 0.00 -0.16 0.00 0.00 28.75 28.86 1sqr h GLU 34 CO 0.05 0.14 0.05 0.00 -1.18 0.00 0.00 179.01 178.06 1sqr h ALA 35 N 0.40 0.35 -0.31 2.92 0.00 -0.02 -0.01 119.26 122.58 1sqr h ALA 35 Ca -0.02 0.07 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 1sqr h ALA 35 Cb 0.36 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 1sqr h ALA 35 CO 0.03 -0.35 0.08 0.66 0.00 0.00 0.00 179.25 179.66 1sqr h SER 36 N 0.16 0.41 0.60 0.00 4.64 0.25 -1.58 113.55 118.03 1sqr h SER 36 Ca 0.16 -0.05 -0.03 0.00 -0.47 0.00 0.00 61.79 61.40 1sqr h SER 36 Cb 0.19 -0.11 0.01 0.00 -0.31 0.00 0.00 62.40 62.18 1sqr h SER 36 CO -0.23 0.42 -0.29 0.50 -0.87 0.00 0.00 176.83 176.36 1sqr h LYS 37 N 0.45 -0.77 0.00 4.77 3.64 0.15 -3.12 116.57 121.68 1sqr h LYS 37 Ca 0.11 0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.54 1sqr h LYS 37 Cb 0.17 0.18 0.00 0.00 -0.41 0.00 0.00 32.23 32.17 1sqr h LYS 37 CO -0.00 -0.52 0.00 1.47 -2.27 0.00 0.00 179.45 178.13 1sqr n LEU 38 N -4.96 0.00 -4.56 5.20 -0.00 -0.27 -4.83 117.00 107.56 1sqr n LEU 38 Ca -0.10 0.00 -0.50 0.00 -0.00 0.00 0.00 56.01 55.41 1sqr n LEU 38 Cb 0.32 0.00 -0.06 0.00 -0.00 0.00 0.00 43.42 43.68 1sqr n LEU 38 CO 0.24 0.00 1.67 0.00 -0.00 0.00 0.00 177.39 179.30 1sqr n ILE 39 N -0.71 0.34 0.00 1.47 3.06 -0.60 -0.45 119.36 122.47 1sqr n ILE 39 Ca 0.09 -0.22 0.00 0.00 -2.50 0.00 0.00 62.75 60.12 1sqr n ILE 39 Cb 0.04 -1.81 0.00 0.00 0.54 0.00 0.00 39.64 38.41 1sqr n ILE 39 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 1sqr n GLY 40 N 5.58 1.08 3.77 4.50 0.00 -1.26 -5.02 105.19 113.84 1sqr n GLY 40 Ca 0.33 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 46.02 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 -0.38 2.70 -0.57 1.61 6.06 0.41 -4.62 118.95 124.16 1sqr s ARG 41 Ca 0.00 1.36 -0.25 0.00 -2.50 0.00 0.00 55.73 54.34 1sqr s ARG 41 Cb 0.00 -1.94 0.04 0.00 0.06 0.00 0.00 34.95 33.11 1sqr s ARG 41 CO 0.00 -1.32 1.02 -1.17 -2.50 0.00 0.00 175.30 171.32 1sqr s LEU 42 N -5.04 3.92 -0.47 -0.88 2.96 -1.26 -3.89 118.68 114.02 1sqr s LEU 42 Ca 0.66 -0.25 -0.24 0.00 -0.22 0.00 0.00 54.13 54.09 1sqr s LEU 42 Cb -0.20 -2.90 0.03 0.00 0.50 0.00 0.00 46.19 43.62 1sqr s LEU 42 CO 0.44 -1.31 0.84 0.68 -1.32 0.00 0.00 176.35 175.67 1sqr s VAL 43 N 4.26 4.57 -0.53 1.68 -7.23 -1.24 -4.59 120.40 117.32 1sqr s VAL 43 Ca 0.34 0.48 -0.07 0.00 -1.81 0.00 0.00 61.98 60.91 1sqr s VAL 43 Cb -0.11 -4.38 0.14 0.00 0.56 0.00 0.00 36.38 32.58 1sqr s VAL 43 CO 0.21 -0.80 0.38 -0.22 -0.31 0.00 0.00 175.10 174.35 1sqr s LEU 44 N 3.49 5.64 -0.31 1.32 0.20 0.30 -3.22 118.68 126.10 1sqr s LEU 44 Ca 0.32 -2.20 -0.13 0.00 0.69 0.00 0.00 54.13 52.81 1sqr s LEU 44 Cb -0.12 -1.97 -0.03 0.00 -0.43 0.00 0.00 46.19 43.64 1sqr s LEU 44 CO 0.23 -0.59 0.26 0.86 -0.29 0.00 0.00 176.35 176.82 1sqr s TRP 45 N 0.92 3.22 -0.66 5.38 -0.00 -0.79 -3.05 118.94 123.96 1sqr s TRP 45 Ca 0.10 0.02 -0.24 0.00 -0.00 0.00 0.00 56.10 55.97 1sqr s TRP 45 Cb -0.23 -2.49 0.06 0.00 -0.00 0.00 0.00 33.47 30.81 1sqr s TRP 45 CO -0.03 -0.28 1.04 0.21 -0.00 0.00 0.00 176.95 177.89 1sqr s LYS 46 N 1.83 3.16 1.34 5.86 2.20 -1.26 -2.42 119.74 130.44 1sqr s LYS 46 Ca 0.08 -0.61 -0.21 0.00 -0.36 0.00 0.00 55.97 54.87 1sqr s LYS 46 Cb -0.17 -4.19 0.34 0.00 -1.51 0.00 0.00 37.83 32.30 1sqr s LYS 46 CO 0.11 -1.86 1.01 0.45 -0.36 0.00 0.00 175.35 174.70 1sqr s SER 47 N 3.59 -0.28 -0.07 1.43 0.15 -1.00 -4.99 113.70 112.52 1sqr s SER 47 Ca 0.26 0.75 -0.22 0.00 0.70 0.00 0.00 55.95 57.45 1sqr s SER 47 Cb -0.14 -1.05 -0.18 0.00 -1.71 0.00 0.00 66.02 62.94 1sqr s SER 47 CO 0.13 -4.87 0.83 -0.65 1.20 0.00 0.00 173.24 169.87 1sqr h PRO 48 N -3.09 -0.10 -2.00 5.44 0.11 -1.96 -3.32 132.00 127.08 1sqr h PRO 48 Ca -0.44 0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.68 1sqr h PRO 48 Cb 1.32 0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.45 1sqr h PRO 48 CO 0.30 0.45 0.00 0.43 -0.21 0.00 0.00 178.00 178.97 1sqr n SER 49 N -4.82 2.41 0.00 -2.05 7.64 -1.26 -4.60 113.62 110.94 1sqr n SER 49 Ca -0.08 -1.63 0.00 0.00 1.01 0.00 0.00 58.87 58.17 1sqr n SER 49 Cb 0.30 -0.51 0.00 0.00 -1.01 0.00 0.00 64.21 62.99 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 1.77 0.00 3.55 0.23 0.00 -1.25 -4.85 105.19 104.65 1sqr n GLY 50 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.96 2.94 -0.50 1.61 2.20 -1.26 -4.88 119.74 118.89 1sqr s LYS 51 Ca 0.00 0.25 -0.26 0.00 -0.36 0.00 0.00 55.97 55.60 1sqr s LYS 51 Cb 0.00 -4.27 0.03 0.00 -1.51 0.00 0.00 37.83 32.08 1sqr s LYS 51 CO 0.00 -2.39 0.97 0.42 -0.36 0.00 0.00 175.35 173.99 1sqr s ILE 52 N 7.33 4.38 -0.04 5.43 -1.09 -1.26 -2.38 121.20 133.57 1sqr s ILE 52 Ca 0.52 0.64 -0.01 0.00 -2.23 0.00 0.00 60.65 59.57 1sqr s ILE 52 Cb -0.11 -4.51 -0.04 0.00 -1.58 0.00 0.00 42.46 36.23 1sqr s ILE 52 CO 0.19 -0.99 0.04 -0.76 -1.23 0.00 0.00 174.94 172.18 1sqr s LEU 53 N 3.99 3.73 -0.19 2.97 1.43 -1.02 -5.00 118.68 124.59 1sqr s LEU 53 Ca 0.36 0.12 -0.05 0.00 -1.03 0.00 0.00 54.13 53.54 1sqr s LEU 53 Cb -0.10 -2.05 0.10 0.00 0.03 0.00 0.00 46.19 44.16 1sqr s LEU 53 CO 0.24 0.32 0.35 -1.59 0.23 0.00 0.00 176.35 175.90 1sqr s LYS 54 N -1.39 0.27 0.00 1.70 -2.85 -1.26 -1.88 119.74 114.33 1sqr s LYS 54 Ca 0.19 0.77 0.00 0.00 -1.00 0.00 0.00 55.97 55.93 1sqr s LYS 54 Cb -0.12 -0.08 0.00 0.00 -2.06 0.00 0.00 37.83 35.57 1sqr s LYS 54 CO 0.09 -0.39 0.00 0.41 0.10 0.00 0.00 175.35 175.56 1sqr n GLY 55 N 5.37 4.84 3.30 0.59 0.00 -1.20 -4.99 105.19 113.10 1sqr n GLY 55 Ca -0.06 -1.92 -0.12 0.00 0.00 0.00 0.00 46.02 43.92 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 2.23 0.45 0.35 1.61 2.20 -1.26 -3.74 119.74 121.58 1sqr s LYS 56 Ca 0.00 0.64 -0.28 0.00 -0.36 0.00 0.00 55.97 55.97 1sqr s LYS 56 Cb 0.00 0.15 -0.10 0.00 -1.51 0.00 0.00 37.83 36.37 1sqr s LYS 56 CO 0.00 -0.09 1.35 0.42 -0.36 0.00 0.00 175.35 176.67 1sqr s ILE 57 N 0.60 2.55 -0.19 5.43 1.01 -1.25 -3.84 121.20 125.52 1sqr s ILE 57 Ca -0.03 0.55 -0.04 0.00 0.00 0.00 0.00 60.65 61.13 1sqr s ILE 57 Cb -0.05 -3.35 -0.10 0.00 0.01 0.00 0.00 42.46 38.97 1sqr s ILE 57 CO -0.04 0.13 -0.21 1.33 0.00 0.00 0.00 174.94 176.15 1sqr n VAL 58 N 0.64 1.05 -3.78 2.92 0.24 -1.15 -4.06 118.33 114.19 1sqr n VAL 58 Ca 0.01 -0.33 -0.10 0.00 -2.04 0.00 0.00 64.34 61.88 1sqr n VAL 58 Cb 0.41 -1.46 -0.06 0.00 -1.47 0.00 0.00 33.84 31.26 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 -2.36 0.91 -0.31 7.34 0.52 -1.26 -4.92 118.95 118.87 1sqr s ARG 59 Ca -0.26 -0.84 -0.18 0.00 -0.52 0.00 0.00 55.73 53.93 1sqr s ARG 59 Cb 0.08 0.38 -0.01 0.00 0.52 0.00 0.00 34.95 35.92 1sqr s ARG 59 CO 0.38 -0.31 0.51 0.54 0.02 0.00 0.00 175.30 176.44 1sqr s VAL 60 N -3.71 5.04 -0.26 3.52 0.11 -1.26 -0.35 120.40 123.49 1sqr s VAL 60 Ca 0.03 0.59 -0.09 0.00 -2.93 0.00 0.00 61.98 59.58 1sqr s VAL 60 Cb 0.03 -3.90 -0.04 0.00 -1.53 0.00 0.00 36.38 30.94 1sqr s VAL 60 CO -0.11 -0.08 0.13 -2.28 -3.33 0.00 0.00 175.10 169.43 1sqr s HIS 61 N 2.37 3.18 0.00 1.54 2.46 -1.19 -4.24 115.29 119.41 1sqr s HIS 61 Ca 0.20 -0.08 0.00 0.00 0.47 0.00 0.00 55.06 55.65 1sqr s HIS 61 Cb -0.15 -2.29 0.00 0.00 -0.13 0.00 0.00 32.58 30.00 1sqr s HIS 61 CO 0.12 -0.19 0.00 0.41 -2.47 0.00 0.00 174.74 172.60 1sqr n GLY 62 N 4.83 0.97 5.42 1.59 0.00 -1.26 -3.25 105.19 113.49 1sqr n GLY 62 Ca -0.15 -0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.06 0.00 -1.56 2.61 -2.24 -1.26 -2.91 114.28 106.85 1sqr n THR 63 Ca 0.00 0.00 -0.29 0.00 -2.27 0.00 0.00 64.05 61.49 1sqr n THR 63 Cb 0.00 0.00 -0.05 0.00 -2.10 0.00 0.00 70.33 68.18 1sqr n THR 63 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 1sqr n LYS 64 N 0.00 2.77 0.00 -0.78 5.02 -1.26 -3.65 118.16 120.26 1sqr n LYS 64 Ca 0.00 -2.49 0.00 0.00 -2.02 0.00 0.00 58.31 53.80 1sqr n LYS 64 Cb 0.00 -2.22 0.00 0.00 -0.02 0.00 0.00 35.03 32.79 1sqr n LYS 64 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1sqr n GLY 65 N 1.09 3.02 2.79 0.72 0.00 -1.14 -3.90 105.19 107.76 1sqr n GLY 65 Ca 0.51 0.01 -0.24 0.00 0.00 0.00 0.00 46.02 46.30 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 -2.93 -2.96 4.61 0.00 -1.20 -4.76 120.51 110.27 1sqr n ALA 66 Ca 0.00 -1.30 -0.11 0.00 0.00 0.00 0.00 53.44 52.03 1sqr n ALA 66 Cb 0.00 -0.09 -0.08 0.00 0.00 0.00 0.00 19.45 19.27 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 -2.52 0.10 0.42 0.00 -7.23 -0.39 -3.15 120.40 107.62 1sqr s VAL 67 Ca 0.57 -0.79 -0.07 0.00 -1.81 0.00 0.00 61.98 59.88 1sqr s VAL 67 Cb -0.06 -0.82 -0.05 0.00 0.56 0.00 0.00 36.38 36.01 1sqr s VAL 67 CO 0.44 -0.44 0.74 -0.60 -0.31 0.00 0.00 175.10 174.93 1sqr s ARG 68 N -2.26 3.65 0.19 4.82 3.52 0.53 -1.97 118.95 127.44 1sqr s ARG 68 Ca -0.07 0.26 -0.12 0.00 -0.13 0.00 0.00 55.73 55.66 1sqr s ARG 68 Cb -0.02 -2.43 0.00 0.00 -1.56 0.00 0.00 34.95 30.94 1sqr s ARG 68 CO -0.02 -0.06 0.40 0.00 -0.81 0.00 0.00 175.30 174.81 1sqr s ALA 69 N -2.48 -0.34 -0.18 6.12 0.00 0.17 -2.94 121.76 122.10 1sqr s ALA 69 Ca 0.48 -0.68 -0.05 0.00 0.00 0.00 0.00 51.96 51.71 1sqr s ALA 69 Cb -0.10 0.91 0.09 0.00 0.00 0.00 0.00 23.12 24.02 1sqr s ALA 69 CO 0.37 -0.75 0.33 0.50 0.00 0.00 0.00 175.76 176.22 1sqr s ARG 70 N -3.95 0.25 -0.31 0.00 3.52 -1.25 -0.30 118.95 116.92 1sqr s ARG 70 Ca 0.16 0.74 -0.12 0.00 -0.13 0.00 0.00 55.73 56.39 1sqr s ARG 70 Cb 0.01 -0.13 -0.03 0.00 -1.56 0.00 0.00 34.95 33.24 1sqr s ARG 70 CO 0.01 -0.39 0.20 -0.06 -0.81 0.00 0.00 175.30 174.26 1sqr s PHE 71 N 2.50 3.22 -0.44 5.12 0.40 -1.26 -4.27 117.98 123.24 1sqr s PHE 71 Ca 0.03 -0.07 0.23 0.00 -0.60 0.00 0.00 56.93 56.53 1sqr s PHE 71 Cb -0.13 -2.41 0.34 0.00 0.51 0.00 0.00 43.02 41.33 1sqr s PHE 71 CO -0.12 -0.26 1.60 0.93 0.70 0.00 0.00 175.22 178.07 1sqr h GLU 72 N 8.41 0.00 0.00 0.44 4.39 -1.94 -3.39 114.58 122.50 1sqr h GLU 72 Ca -0.33 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.37 1sqr h GLU 72 Cb 1.17 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.82 1sqr h GLU 72 CO 0.59 0.00 0.00 1.63 -1.16 0.00 0.00 179.01 180.07 1sqr n LYS 73 N -3.09 0.00 0.00 2.33 5.02 -1.26 -5.12 118.16 116.04 1sqr n LYS 73 Ca 0.04 0.11 0.00 0.00 -2.02 0.00 0.00 58.31 56.44 1sqr n LYS 73 Cb 0.53 -0.58 0.00 0.00 -0.02 0.00 0.00 35.03 34.96 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 2.38 3.20 4.01 0.72 0.00 -1.26 -5.14 105.19 109.09 1sqr n GLY 74 Ca 0.00 -1.70 -0.20 0.00 0.00 0.00 0.00 46.02 44.12 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 3.20 0.00 0.99 1.43 -1.26 -4.97 118.68 118.08 1sqr s LEU 75 Ca 0.00 -0.53 0.00 0.00 -1.03 0.00 0.00 54.13 52.57 1sqr s LEU 75 Cb 0.00 -2.08 0.00 0.00 0.03 0.00 0.00 46.19 44.14 1sqr s LEU 75 CO 0.00 -1.34 0.46 -0.81 0.23 0.00 0.00 176.35 174.90 1sqr n PRO 76 N -2.33 0.87 0.00 1.29 -0.05 -1.26 -4.93 135.00 128.59 1sqr n PRO 76 Ca 0.13 0.00 0.00 0.00 -0.05 0.00 0.00 63.50 63.58 1sqr n PRO 76 Cb 0.61 -1.41 0.00 0.00 -0.05 0.00 0.00 33.50 32.65 1sqr n PRO 76 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 175.50 175.86 1sqr n GLY 77 N 0.09 1.05 3.49 0.55 0.00 -1.26 -4.85 105.19 104.25 1sqr n GLY 77 Ca 0.00 -0.70 -0.43 0.00 0.00 0.00 0.00 46.02 44.89 1sqr n GLY 77 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1sqr s GLN 78 N 0.00 3.24 0.00 1.61 -0.44 -1.26 -4.69 119.66 118.12 1sqr s GLN 78 Ca 0.00 -0.53 0.00 0.00 -2.50 0.00 0.00 55.36 52.33 1sqr s GLN 78 Cb 0.00 -4.04 0.00 0.00 -1.64 0.00 0.00 33.01 27.33 1sqr s GLN 78 CO 0.00 -1.27 0.58 0.00 0.50 0.00 0.00 175.29 175.11 1sqr n ALA 79 N 6.67 2.17 -2.08 1.58 0.00 -1.26 -5.08 120.51 122.51 1sqr n ALA 79 Ca -0.02 -0.22 -0.33 0.00 0.00 0.00 0.00 53.44 52.86 1sqr n ALA 79 Cb 0.47 -0.12 -0.04 0.00 0.00 0.00 0.00 19.45 19.76 1sqr n ALA 79 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.50 176.33 1sqr s LEU 80 N 0.00 3.24 0.00 0.00 2.96 -1.26 -2.32 118.68 121.29 1sqr s LEU 80 Ca 0.00 -0.21 0.00 0.00 -0.22 0.00 0.00 54.13 53.70 1sqr s LEU 80 Cb 0.00 -2.55 0.00 0.00 0.50 0.00 0.00 46.19 44.14 1sqr s LEU 80 CO 0.00 -2.49 0.00 0.61 -1.32 0.00 0.00 176.35 173.15 1sqr n GLY 81 N 6.24 -0.65 3.75 7.98 0.00 -1.26 -5.10 105.19 116.14 1sqr n GLY 81 Ca 0.29 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.02 7.03 0.11 1.61 -1.08 -0.98 -4.81 116.67 118.53 1sqr s ASP 82 Ca 0.00 2.37 -0.31 0.00 -0.52 0.00 0.00 52.55 54.09 1sqr s ASP 82 Cb 0.00 -2.62 -0.08 0.00 -1.46 0.00 0.00 42.92 38.76 1sqr s ASP 82 CO 0.00 -0.38 1.39 -0.31 0.52 0.00 0.00 175.17 176.39 1sqr s TYR 83 N -0.48 3.21 0.45 -5.34 1.51 -1.26 -4.25 117.35 111.19 1sqr s TYR 83 Ca 0.51 0.93 -0.02 0.00 -1.01 0.00 0.00 57.07 57.49 1sqr s TYR 83 Cb -0.35 -3.68 -0.02 0.00 -0.11 0.00 0.00 41.96 37.80 1sqr s TYR 83 CO 0.41 -2.41 0.70 0.14 -1.11 0.00 0.00 175.55 173.28 1sqr s VAL 84 N 1.21 4.39 0.13 0.71 -7.23 -0.46 -4.79 120.40 114.36 1sqr s VAL 84 Ca 0.65 -0.28 -0.11 0.00 -1.81 0.00 0.00 61.98 60.43 1sqr s VAL 84 Cb -0.36 -3.64 0.01 0.00 0.56 0.00 0.00 36.38 32.94 1sqr s VAL 84 CO 0.30 -0.51 0.28 -1.61 -0.31 0.00 0.00 175.10 173.25 1sqr s GLU 85 N -4.60 1.01 -0.92 4.82 2.02 -1.25 0.25 118.70 120.04 1sqr s GLU 85 Ca 0.47 -0.97 -0.01 0.00 0.02 0.00 0.00 54.97 54.48 1sqr s GLU 85 Cb -0.10 0.39 0.27 0.00 0.10 0.00 0.00 34.13 34.79 1sqr s GLU 85 CO 0.40 -0.36 1.12 -0.89 0.02 0.00 0.00 175.26 175.54 1sqr n ILE 86 N -0.16 3.99 0.73 -1.63 2.08 -1.04 -0.54 119.36 122.79 1sqr n ILE 86 Ca -0.13 -5.55 0.09 0.00 0.56 0.00 0.00 62.75 57.73 1sqr n ILE 86 Cb 0.63 -2.17 0.07 0.00 -0.75 0.00 0.00 39.64 37.42 1sqr n ILE 86 CO 0.00 0.00 0.00 0.52 0.56 0.00 0.00 176.55 177.63