#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 3.23 -0.03 3.17 0.52 -1.26 -4.85 118.95 119.73 1sqr s ARG 2 Ca 0.00 -0.76 -0.10 0.00 -0.52 0.00 0.00 55.73 54.35 1sqr s ARG 2 Cb 0.00 -2.82 0.01 0.00 0.52 0.00 0.00 34.95 32.67 1sqr s ARG 2 CO 0.00 0.48 0.23 0.42 0.02 0.00 0.00 175.30 176.45 1sqr s ILE 3 N -1.84 0.06 0.40 1.52 1.01 -1.26 -4.98 121.20 116.11 1sqr s ILE 3 Ca 0.33 -0.46 -0.00 0.00 0.00 0.00 0.00 60.65 60.52 1sqr s ILE 3 Cb -0.10 -0.48 -0.02 0.00 0.01 0.00 0.00 42.46 41.86 1sqr s ILE 3 CO 0.27 -0.25 0.63 -0.75 0.00 0.00 0.00 174.94 174.83 1sqr s LYS 4 N -1.02 3.36 0.20 2.79 2.47 -1.26 -2.49 119.74 123.77 1sqr s LYS 4 Ca -0.11 -0.30 -0.22 0.00 -1.56 0.00 0.00 55.97 53.78 1sqr s LYS 4 Cb -0.05 -2.58 0.07 0.00 -1.46 0.00 0.00 37.83 33.81 1sqr s LYS 4 CO 0.02 -0.04 1.02 0.20 0.16 0.00 0.00 175.35 176.71 1sqr s GLY 5 N -4.11 0.12 -0.13 5.54 0.00 0.47 -3.57 107.32 105.65 1sqr s GLY 5 Ca 0.44 -0.35 -0.10 0.00 0.00 0.00 0.00 44.72 44.71 1sqr s GLY 5 CO 0.38 2.25 0.34 0.14 0.00 0.00 0.00 173.10 176.21 1sqr s VAL 6 N -2.20 -0.01 0.46 1.40 1.01 -0.01 -1.83 120.40 119.21 1sqr s VAL 6 Ca 0.21 0.05 -0.22 0.00 0.00 0.00 0.00 61.98 62.02 1sqr s VAL 6 Cb -0.03 -0.49 -0.08 0.00 0.00 0.00 0.00 36.38 35.78 1sqr s VAL 6 CO 0.06 0.02 1.06 -0.69 0.00 0.00 0.00 175.10 175.54 1sqr s VAL 7 N 0.64 3.66 -0.04 2.92 1.01 -1.09 -1.95 120.40 125.55 1sqr s VAL 7 Ca -0.04 1.13 -0.09 0.00 0.00 0.00 0.00 61.98 62.98 1sqr s VAL 7 Cb -0.05 -3.51 -0.03 0.00 0.00 0.00 0.00 36.38 32.79 1sqr s VAL 7 CO -0.04 -0.13 -0.17 0.18 0.00 0.00 0.00 175.10 174.94 1sqr n LEU 8 N -0.65 1.42 -3.61 3.92 4.77 -1.23 -4.77 117.00 116.85 1sqr n LEU 8 Ca 0.08 0.22 -0.11 0.00 -0.03 0.00 0.00 56.01 56.17 1sqr n LEU 8 Cb 0.51 -0.53 -0.06 0.00 -2.33 0.00 0.00 43.42 41.01 1sqr n LEU 8 CO 0.42 -0.50 0.70 -0.55 -1.33 0.00 0.00 177.39 176.13 1sqr s SER 9 N -5.83 -0.46 -0.29 -1.43 0.15 -1.26 -4.95 113.70 99.63 1sqr s SER 9 Ca -0.14 0.73 -0.15 0.00 0.70 0.00 0.00 55.95 57.09 1sqr s SER 9 Cb 0.02 0.69 -0.03 0.00 -1.71 0.00 0.00 66.02 64.99 1sqr s SER 9 CO 0.21 -0.26 0.38 -0.47 1.20 0.00 0.00 173.24 174.29 1sqr s TYR 10 N -0.35 3.23 0.08 3.44 6.14 -1.26 -2.18 117.35 126.45 1sqr s TYR 10 Ca 0.00 0.29 -0.20 0.00 0.64 0.00 0.00 57.07 57.80 1sqr s TYR 10 Cb -0.03 -2.62 -0.07 0.00 0.42 0.00 0.00 41.96 39.66 1sqr s TYR 10 CO -0.02 -0.30 0.60 1.03 0.64 0.00 0.00 175.55 177.51 1sqr s ARG 11 N 2.08 4.27 -0.53 4.97 0.52 0.03 -4.99 118.95 125.30 1sqr s ARG 11 Ca 0.14 0.80 0.04 0.00 -0.52 0.00 0.00 55.73 56.20 1sqr s ARG 11 Cb -0.16 -3.26 0.17 0.00 0.52 0.00 0.00 34.95 32.23 1sqr s ARG 11 CO 0.11 0.60 0.41 -2.13 0.02 0.00 0.00 175.30 174.30 1sqr n ARG 12 N 1.83 0.85 -0.84 3.54 0.63 -1.26 -1.53 116.66 119.89 1sqr n ARG 12 Ca -0.09 -3.70 -0.35 0.00 -0.92 0.00 0.00 57.85 52.79 1sqr n ARG 12 Cb 0.50 -1.91 0.10 0.00 0.45 0.00 0.00 32.46 31.61 1sqr n ARG 12 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 1sqr n SER 13 N 2.45 -3.12 0.00 6.15 3.41 -1.25 -4.96 113.62 116.30 1sqr n SER 13 Ca 0.26 0.07 0.00 0.00 -0.26 0.00 0.00 58.87 58.94 1sqr n SER 13 Cb 0.43 -0.87 0.00 0.00 -0.26 0.00 0.00 64.21 63.51 1sqr n SER 13 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 1sqr n LYS 14 N -0.08 0.00 0.01 4.33 4.76 -1.26 -4.78 118.16 121.14 1sqr n LYS 14 Ca 0.01 0.00 0.12 0.00 -2.87 0.00 0.00 58.31 55.57 1sqr n LYS 14 Cb 0.62 0.00 0.32 0.00 -1.84 0.00 0.00 35.03 34.14 1sqr n LYS 14 CO 0.00 0.00 0.00 -0.85 -1.37 0.00 0.00 177.40 175.18 1sqr n GLU 15 N 0.00 0.04 -2.44 1.97 0.28 -1.26 -4.81 120.64 114.42 1sqr n GLU 15 Ca 0.00 0.01 -0.43 0.00 -0.16 0.00 0.00 57.16 56.59 1sqr n GLU 15 Cb 0.00 -1.53 -0.02 0.00 1.43 0.00 0.00 31.44 31.32 1sqr n GLU 15 CO 0.00 0.00 0.00 1.21 -0.16 0.00 0.00 177.13 178.18 1sqr s ASN 16 N -3.18 6.65 -0.49 -1.84 3.04 -1.26 -4.92 114.94 112.93 1sqr s ASN 16 Ca 0.11 1.10 -0.27 0.00 0.04 0.00 0.00 52.86 53.85 1sqr s ASN 16 Cb 0.17 -2.54 -0.08 0.00 -1.54 0.00 0.00 41.25 37.26 1sqr s ASN 16 CO 0.66 -1.11 2.42 1.67 -3.04 0.00 0.00 177.10 177.70 1sqr n GLN 17 N 7.40 1.06 0.00 0.43 -0.06 -1.26 -3.83 117.38 121.12 1sqr n GLN 17 Ca 0.15 0.04 0.00 0.00 -2.00 0.00 0.00 57.00 55.19 1sqr n GLN 17 Cb 0.47 -3.31 0.00 0.00 -4.06 0.00 0.00 30.24 23.33 1sqr n GLN 17 CO 0.00 0.00 0.00 0.72 -0.20 0.00 0.00 177.06 177.58 1sqr n HIS 18 N 15.24 0.00 -1.66 3.69 8.25 -1.26 -5.16 115.22 134.33 1sqr n HIS 18 Ca 0.38 0.00 0.10 0.00 -0.26 0.00 0.00 57.72 57.94 1sqr n HIS 18 Cb 0.51 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.59 1sqr n HIS 18 CO 0.00 0.00 0.00 -1.71 0.64 0.00 0.00 176.34 175.27 1sqr n ASN 19 N 0.00 -5.14 -4.76 0.41 5.15 -1.25 -4.78 115.26 104.89 1sqr n ASN 19 Ca 0.00 0.80 -0.40 0.00 -0.60 0.00 0.00 54.58 54.38 1sqr n ASN 19 Cb 0.00 -2.24 -0.06 0.00 -0.53 0.00 0.00 39.78 36.95 1sqr n ASN 19 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 1sqr s ASN 20 N -5.04 7.56 0.45 1.20 2.20 -1.26 -3.97 114.94 116.08 1sqr s ASN 20 Ca 0.00 1.84 0.04 0.00 -0.94 0.00 0.00 52.86 53.81 1sqr s ASN 20 Cb 0.00 -2.57 -0.05 0.00 -2.00 0.00 0.00 41.25 36.62 1sqr s ASN 20 CO 0.00 0.16 0.01 -0.69 -2.94 0.00 0.00 177.10 173.64 1sqr s VAL 21 N -1.09 1.62 -0.11 3.54 1.01 -0.58 -4.84 120.40 119.94 1sqr s VAL 21 Ca 0.40 -2.00 -0.06 0.00 0.00 0.00 0.00 61.98 60.31 1sqr s VAL 21 Cb -0.25 -2.64 0.05 0.00 0.00 0.00 0.00 36.38 33.54 1sqr s VAL 21 CO 0.30 0.00 0.27 -0.32 0.00 0.00 0.00 175.10 175.36 1sqr s MET 22 N -3.78 0.25 0.00 2.72 0.00 -0.26 -0.79 119.30 117.43 1sqr s MET 22 Ca 0.23 0.55 -0.11 0.00 0.00 0.00 0.00 55.69 56.35 1sqr s MET 22 Cb 0.06 -0.06 -0.05 0.00 0.00 0.00 0.00 34.83 34.78 1sqr s MET 22 CO 0.12 -0.14 0.34 0.42 0.00 0.00 0.00 175.02 175.76 1sqr s ILE 23 N 1.11 5.16 0.03 10.11 -1.09 -0.92 -0.97 121.20 134.63 1sqr s ILE 23 Ca -0.08 0.55 -0.00 0.00 -2.23 0.00 0.00 60.65 58.89 1sqr s ILE 23 Cb -0.09 -3.62 -0.03 0.00 -1.58 0.00 0.00 42.46 37.14 1sqr s ILE 23 CO -0.08 0.49 -0.03 -0.63 -1.23 0.00 0.00 174.94 173.46 1sqr s ILE 24 N -1.18 0.16 -0.29 2.92 1.01 -0.96 -3.50 121.20 119.36 1sqr s ILE 24 Ca 0.25 -1.30 -0.03 0.00 0.00 0.00 0.00 60.65 59.57 1sqr s ILE 24 Cb -0.15 -0.81 0.10 0.00 0.01 0.00 0.00 42.46 41.61 1sqr s ILE 24 CO 0.13 -0.71 0.12 -0.75 0.00 0.00 0.00 174.94 173.73 1sqr s LYS 25 N -2.52 0.30 -0.40 2.79 2.20 -0.82 -1.39 119.74 119.91 1sqr s LYS 25 Ca -0.06 -0.62 -0.27 0.00 -0.36 0.00 0.00 55.97 54.66 1sqr s LYS 25 Cb -0.02 -1.38 -0.28 0.00 -1.51 0.00 0.00 37.83 34.64 1sqr s LYS 25 CO -0.05 -0.99 1.76 -2.30 -0.36 0.00 0.00 175.35 173.41 1sqr n PRO 26 N 5.16 0.64 0.00 4.03 -0.02 -1.26 -0.83 135.00 142.72 1sqr n PRO 26 Ca -0.05 -1.42 0.00 0.00 -2.02 0.00 0.00 63.50 60.01 1sqr n PRO 26 Cb 0.42 -2.78 0.00 0.00 -0.02 0.00 0.00 33.50 31.12 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 9.19 0.00 0.00 2.45 7.94 -1.23 -3.35 117.00 132.00 1sqr n LEU 27 Ca 0.48 0.00 0.00 0.00 -1.11 0.00 0.00 56.01 55.38 1sqr n LEU 27 Cb 0.42 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.37 1sqr n LEU 27 CO 1.09 0.00 0.00 -0.90 -1.11 0.00 0.00 177.39 176.47 1sqr n ASP 28 N 0.55 0.00 -3.91 1.96 5.68 -1.26 -4.97 116.55 114.60 1sqr n ASP 28 Ca 0.00 0.00 -0.36 0.00 -0.50 0.00 0.00 54.79 53.93 1sqr n ASP 28 Cb 0.00 0.00 0.02 0.00 -1.14 0.00 0.00 41.12 40.00 1sqr n ASP 28 CO 0.00 0.00 0.00 0.52 -1.33 0.00 0.00 177.20 176.39 1sqr n VAL 29 N -0.35 -4.02 -1.18 2.12 0.31 -1.21 -4.70 118.33 109.29 1sqr n VAL 29 Ca 0.00 -0.74 -0.23 0.00 -0.01 0.00 0.00 64.34 63.36 1sqr n VAL 29 Cb 0.00 -3.15 0.02 0.00 -0.91 0.00 0.00 33.84 29.80 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 -2.55 6.71 -3.65 4.52 0.23 -1.26 -2.47 115.26 116.79 1sqr n ASN 30 Ca -0.15 -3.25 -0.03 0.00 -0.53 0.00 0.00 54.58 50.62 1sqr n ASN 30 Cb 0.60 -1.10 -0.06 0.00 -2.08 0.00 0.00 39.78 37.15 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 -0.13 -0.90 0.56 0.53 0.15 -1.23 -4.81 113.70 107.88 1sqr s SER 31 Ca 0.45 1.41 0.24 0.00 0.70 0.00 0.00 55.95 58.75 1sqr s SER 31 Cb 0.33 1.97 1.52 0.00 -1.71 0.00 0.00 66.02 68.13 1sqr s SER 31 CO -0.09 -0.22 2.14 -0.09 1.20 0.00 0.00 173.24 176.18 1sqr h ARG 32 N 7.95 0.00 -0.90 5.44 2.43 -1.84 0.69 114.38 128.16 1sqr h ARG 32 Ca -0.19 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.99 1sqr h ARG 32 Cb 1.11 0.00 -0.04 0.00 -0.42 0.00 0.00 29.97 30.62 1sqr h ARG 32 CO 0.11 0.00 0.58 1.49 -1.51 0.00 0.00 179.97 180.64 1sqr h GLU 33 N 0.00 1.20 0.05 0.20 4.22 -1.95 0.50 114.58 118.81 1sqr h GLU 33 Ca 0.06 -0.09 -0.21 0.00 0.08 0.00 0.00 59.36 59.21 1sqr h GLU 33 Cb 0.29 -0.26 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 1sqr h GLU 33 CO -0.00 0.81 -1.11 1.49 -2.18 0.00 0.00 179.01 178.02 1sqr h GLU 34 N 1.23 0.12 0.51 1.92 4.57 -1.01 -3.21 114.58 118.71 1sqr h GLU 34 Ca 0.33 -0.20 -0.01 0.00 -1.18 0.00 0.00 59.36 58.30 1sqr h GLU 34 Cb -0.11 0.07 -0.02 0.00 -0.16 0.00 0.00 28.75 28.53 1sqr h GLU 34 CO -0.07 1.09 -0.45 0.00 -1.18 0.00 0.00 179.01 178.41 1sqr h ALA 35 N -0.19 -1.03 -0.31 2.92 0.00 0.32 -0.10 119.26 120.87 1sqr h ALA 35 Ca -0.26 -0.18 0.09 0.00 0.00 0.00 0.00 54.91 54.56 1sqr h ALA 35 Cb 1.47 0.63 -0.01 0.00 0.00 0.00 0.00 17.79 19.87 1sqr h ALA 35 CO -0.04 -1.11 0.41 1.03 0.00 0.00 0.00 179.25 179.53 1sqr h SER 36 N -0.95 0.00 0.50 0.00 0.87 -0.19 -1.25 113.55 112.54 1sqr h SER 36 Ca -0.06 0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.48 1sqr h SER 36 Cb 0.82 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.79 1sqr h SER 36 CO -0.03 0.00 -0.24 0.50 -0.53 0.00 0.00 176.83 176.53 1sqr h LYS 37 N 0.00 -0.65 0.00 2.24 3.64 -1.04 -3.18 116.57 117.58 1sqr h LYS 37 Ca 0.15 0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.57 1sqr h LYS 37 Cb 0.96 0.15 0.00 0.00 -0.41 0.00 0.00 32.23 32.93 1sqr h LYS 37 CO -0.00 -0.43 0.00 1.47 -2.27 0.00 0.00 179.45 178.22 1sqr n LEU 38 N -5.16 0.00 0.08 5.20 -0.00 -0.74 -3.86 117.00 112.52 1sqr n LEU 38 Ca -0.08 0.00 0.03 0.00 -0.00 0.00 0.00 56.01 55.96 1sqr n LEU 38 Cb 0.27 0.00 0.18 0.00 -0.00 0.00 0.00 43.42 43.86 1sqr n LEU 38 CO 0.20 0.00 0.65 0.00 -0.00 0.00 0.00 177.39 178.24 1sqr n ILE 39 N -0.60 0.94 0.05 1.47 3.06 -0.52 0.12 119.36 123.88 1sqr n ILE 39 Ca 0.04 0.62 0.02 0.00 -2.50 0.00 0.00 62.75 60.93 1sqr n ILE 39 Cb 0.02 -1.62 0.03 0.00 0.54 0.00 0.00 39.64 38.61 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 -1.29 0.78 3.78 4.50 0.00 -1.25 -4.15 105.19 107.55 1sqr n GLY 40 Ca -0.00 -0.11 -0.33 0.00 0.00 0.00 0.00 46.02 45.58 1sqr n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1sqr s ARG 41 N -0.62 2.91 -0.18 1.61 1.81 0.31 -4.79 118.95 120.01 1sqr s ARG 41 Ca 0.05 1.32 -0.11 0.00 -1.72 0.00 0.00 55.73 55.28 1sqr s ARG 41 Cb 0.03 -1.97 -0.05 0.00 -0.45 0.00 0.00 34.95 32.51 1sqr s ARG 41 CO 0.05 -1.15 0.19 -1.17 -0.68 0.00 0.00 175.30 172.53 1sqr s LEU 42 N -4.84 4.24 -0.24 2.53 0.20 -1.26 -3.18 118.68 116.12 1sqr s LEU 42 Ca 0.66 0.35 -0.16 0.00 0.69 0.00 0.00 54.13 55.67 1sqr s LEU 42 Cb -0.19 -2.20 -0.04 0.00 -0.43 0.00 0.00 46.19 43.34 1sqr s LEU 42 CO 0.41 0.17 0.42 0.68 -0.29 0.00 0.00 176.35 177.74 1sqr s VAL 43 N 0.29 5.16 -0.33 1.68 -7.23 -1.09 -4.57 120.40 114.31 1sqr s VAL 43 Ca 0.12 0.69 0.04 0.00 -1.81 0.00 0.00 61.98 61.02 1sqr s VAL 43 Cb -0.12 -3.74 0.10 0.00 0.56 0.00 0.00 36.38 33.18 1sqr s VAL 43 CO 0.01 0.17 0.04 -0.22 -0.31 0.00 0.00 175.10 174.79 1sqr s LEU 44 N 1.88 4.52 -0.09 1.32 0.20 -0.26 -0.26 118.68 126.00 1sqr s LEU 44 Ca 0.18 -2.07 -0.13 0.00 0.69 0.00 0.00 54.13 52.80 1sqr s LEU 44 Cb -0.15 -1.58 -0.05 0.00 -0.43 0.00 0.00 46.19 43.98 1sqr s LEU 44 CO 0.09 -0.37 0.30 0.86 -0.29 0.00 0.00 176.35 176.95 1sqr s TRP 45 N 0.96 3.60 0.68 5.38 -0.00 -1.02 -3.27 118.94 125.27 1sqr s TRP 45 Ca 0.09 0.74 -0.10 0.00 -0.00 0.00 0.00 56.10 56.84 1sqr s TRP 45 Cb -0.19 -2.22 0.02 0.00 -0.00 0.00 0.00 33.47 31.08 1sqr s TRP 45 CO -0.09 0.52 1.05 0.15 -0.00 0.00 0.00 176.95 178.59 1sqr s LYS 46 N -0.52 2.77 -0.37 5.86 1.02 -1.26 -2.68 119.74 124.55 1sqr s LYS 46 Ca 0.19 0.28 -0.04 0.00 0.02 0.00 0.00 55.97 56.42 1sqr s LYS 46 Cb -0.14 -2.09 0.21 0.00 -0.52 0.00 0.00 37.83 35.29 1sqr s LYS 46 CO 0.08 -1.00 1.04 0.45 -0.92 0.00 0.00 175.35 175.00 1sqr n SER 47 N -2.92 -1.80 -4.80 2.83 2.88 -1.26 -4.83 113.62 103.72 1sqr n SER 47 Ca 0.06 -1.31 -0.33 0.00 -1.33 0.00 0.00 58.87 55.96 1sqr n SER 47 Cb 0.58 0.91 -0.00 0.00 -0.75 0.00 0.00 64.21 64.95 1sqr n SER 47 CO 0.00 0.00 0.00 -2.84 -1.23 0.00 0.00 175.04 170.97 1sqr s PRO 48 N 0.94 3.44 0.00 -1.46 0.02 -1.26 -1.01 135.00 135.68 1sqr s PRO 48 Ca 0.25 1.32 0.00 0.00 0.02 0.00 0.00 61.00 62.58 1sqr s PRO 48 Cb 0.11 -2.04 0.00 0.00 0.02 0.00 0.00 34.50 32.59 1sqr s PRO 48 CO -0.10 -0.72 0.00 0.45 -0.33 0.00 0.00 177.00 176.30 1sqr n SER 49 N -1.63 -2.57 0.00 2.53 2.88 -1.26 -4.68 113.62 108.89 1sqr n SER 49 Ca 0.09 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.63 1sqr n SER 49 Cb 0.52 -1.96 0.00 0.00 -0.75 0.00 0.00 64.21 62.02 1sqr n SER 49 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1sqr n GLY 50 N -1.23 0.67 3.65 0.46 0.00 -1.16 -5.17 105.19 102.40 1sqr n GLY 50 Ca 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 46.02 45.93 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 0.17 0.21 0.42 1.61 2.20 -0.18 -5.10 119.74 119.07 1sqr s LYS 51 Ca 0.00 0.26 -0.23 0.00 -0.36 0.00 0.00 55.97 55.63 1sqr s LYS 51 Cb 0.00 0.10 -0.09 0.00 -1.51 0.00 0.00 37.83 36.33 1sqr s LYS 51 CO 0.00 -0.03 1.07 0.42 -0.36 0.00 0.00 175.35 176.45 1sqr s ILE 52 N 0.19 3.63 -0.06 5.43 -1.09 -1.26 -4.29 121.20 123.76 1sqr s ILE 52 Ca 0.05 1.22 -0.02 0.00 -2.23 0.00 0.00 60.65 59.67 1sqr s ILE 52 Cb -0.05 -3.62 0.03 0.00 -1.58 0.00 0.00 42.46 37.25 1sqr s ILE 52 CO -0.12 -0.02 0.04 -0.76 -1.23 0.00 0.00 174.94 172.84 1sqr s LEU 53 N -2.78 0.34 0.75 2.97 1.43 -1.09 -5.00 118.68 115.29 1sqr s LEU 53 Ca 0.60 -0.03 -0.03 0.00 -1.03 0.00 0.00 54.13 53.64 1sqr s LEU 53 Cb -0.22 -0.27 0.14 0.00 0.03 0.00 0.00 46.19 45.86 1sqr s LEU 53 CO 0.28 -0.23 1.03 -0.54 0.23 0.00 0.00 176.35 177.12 1sqr s LYS 54 N 2.09 1.55 0.19 1.70 3.01 -1.26 -2.44 119.74 124.57 1sqr s LYS 54 Ca 0.05 -1.04 -0.13 0.00 -1.01 0.00 0.00 55.97 53.83 1sqr s LYS 54 Cb -0.12 -2.27 0.05 0.00 -1.01 0.00 0.00 37.83 34.47 1sqr s LYS 54 CO -0.04 -1.57 0.66 0.41 0.51 0.00 0.00 175.35 175.32 1sqr n GLY 55 N -2.95 0.99 3.41 -3.33 0.00 0.64 -4.88 105.19 99.08 1sqr n GLY 55 Ca 0.15 -1.12 -0.09 0.00 0.00 0.00 0.00 46.02 44.96 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 -2.05 0.51 0.08 1.61 2.20 -1.26 -2.66 119.74 118.17 1sqr s LYS 56 Ca 0.14 0.96 -0.31 0.00 -0.36 0.00 0.00 55.97 56.41 1sqr s LYS 56 Cb -0.03 0.05 -0.06 0.00 -1.51 0.00 0.00 37.83 36.28 1sqr s LYS 56 CO 0.06 -0.16 1.25 0.42 -0.36 0.00 0.00 175.35 176.56 1sqr s ILE 57 N 1.54 3.81 -0.24 5.43 1.01 -1.19 -4.12 121.20 127.44 1sqr s ILE 57 Ca -0.09 1.31 -0.06 0.00 0.00 0.00 0.00 60.65 61.80 1sqr s ILE 57 Cb -0.07 -3.84 -0.12 0.00 0.01 0.00 0.00 42.46 38.44 1sqr s ILE 57 CO -0.15 0.11 -0.26 1.33 0.00 0.00 0.00 174.94 175.96 1sqr n VAL 58 N 3.88 1.31 -3.94 2.92 0.24 -1.24 -4.47 118.33 117.03 1sqr n VAL 58 Ca 0.09 -0.41 -0.08 0.00 -2.04 0.00 0.00 64.34 61.90 1sqr n VAL 58 Cb 0.45 -1.59 -0.08 0.00 -1.47 0.00 0.00 33.84 31.15 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 -2.45 0.73 0.41 7.34 0.52 -1.26 -5.00 118.95 119.24 1sqr s ARG 59 Ca -0.32 -0.99 -0.08 0.00 -0.52 0.00 0.00 55.73 53.82 1sqr s ARG 59 Cb 0.11 0.28 -0.05 0.00 0.52 0.00 0.00 34.95 35.81 1sqr s ARG 59 CO 0.47 -0.20 0.74 0.54 0.02 0.00 0.00 175.30 176.87 1sqr s VAL 60 N -3.63 4.85 -0.08 3.52 0.11 -1.26 -0.80 120.40 123.11 1sqr s VAL 60 Ca 0.04 0.42 -0.03 0.00 -2.93 0.00 0.00 61.98 59.48 1sqr s VAL 60 Cb 0.05 -3.77 0.04 0.00 -1.53 0.00 0.00 36.38 31.17 1sqr s VAL 60 CO -0.09 -0.58 0.09 -2.28 -3.33 0.00 0.00 175.10 168.91 1sqr s HIS 61 N -2.43 0.03 0.00 1.54 2.46 -1.14 -4.62 115.29 111.13 1sqr s HIS 61 Ca 0.49 0.22 0.00 0.00 0.47 0.00 0.00 55.06 56.24 1sqr s HIS 61 Cb -0.10 -0.47 0.00 0.00 -0.13 0.00 0.00 32.58 31.87 1sqr s HIS 61 CO 0.35 -0.28 0.00 0.41 -2.47 0.00 0.00 174.74 172.74 1sqr n GLY 62 N 5.30 0.76 5.07 1.59 0.00 -1.26 -3.01 105.19 113.64 1sqr n GLY 62 Ca -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.98 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 -2.19 0.00 -1.79 2.61 -2.24 -1.26 -3.51 114.28 105.90 1sqr n THR 63 Ca 0.00 0.00 -0.34 0.00 -2.27 0.00 0.00 64.05 61.44 1sqr n THR 63 Cb 0.00 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.20 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 3.65 0.00 -0.78 2.85 -1.26 -3.66 118.16 118.96 1sqr n LYS 64 Ca 0.00 -3.01 0.00 0.00 -1.05 0.00 0.00 58.31 54.25 1sqr n LYS 64 Cb 0.00 -2.41 0.00 0.00 -0.65 0.00 0.00 35.03 31.97 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 1.27 2.76 2.72 2.58 0.00 -1.03 -3.47 105.19 110.01 1sqr n GLY 65 Ca 0.56 0.11 -0.23 0.00 0.00 0.00 0.00 46.02 46.46 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 -2.76 -2.75 4.61 0.00 -1.16 -4.72 120.51 110.72 1sqr n ALA 66 Ca 0.00 -1.27 -0.10 0.00 0.00 0.00 0.00 53.44 52.08 1sqr n ALA 66 Cb 0.00 -0.09 -0.07 0.00 0.00 0.00 0.00 19.45 19.29 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 -2.50 0.11 0.30 0.00 -7.23 -0.49 -2.87 120.40 107.72 1sqr s VAL 67 Ca 0.55 -0.94 -0.13 0.00 -1.81 0.00 0.00 61.98 59.65 1sqr s VAL 67 Cb -0.06 -1.20 -0.08 0.00 0.56 0.00 0.00 36.38 35.60 1sqr s VAL 67 CO 0.43 -0.52 0.68 -0.60 -0.31 0.00 0.00 175.10 174.77 1sqr s ARG 68 N -3.52 3.93 0.09 4.82 3.52 0.02 -2.27 118.95 125.54 1sqr s ARG 68 Ca 0.02 0.54 -0.10 0.00 -0.13 0.00 0.00 55.73 56.06 1sqr s ARG 68 Cb 0.03 -2.49 0.01 0.00 -1.56 0.00 0.00 34.95 30.93 1sqr s ARG 68 CO -0.09 0.20 0.23 0.00 -0.81 0.00 0.00 175.30 174.83 1sqr s ALA 69 N -1.95 -0.38 -0.14 6.12 0.00 -0.14 -3.64 121.76 121.63 1sqr s ALA 69 Ca 0.52 -0.48 -0.06 0.00 0.00 0.00 0.00 51.96 51.94 1sqr s ALA 69 Cb -0.10 0.52 0.07 0.00 0.00 0.00 0.00 23.12 23.60 1sqr s ALA 69 CO 0.19 -0.53 0.31 1.03 0.00 0.00 0.00 175.76 176.76 1sqr s ARG 70 N -3.78 0.22 -0.30 0.00 0.52 -1.26 -1.11 118.95 113.24 1sqr s ARG 70 Ca 0.04 0.77 -0.11 0.00 -0.52 0.00 0.00 55.73 55.91 1sqr s ARG 70 Cb 0.04 0.02 -0.03 0.00 0.52 0.00 0.00 34.95 35.50 1sqr s ARG 70 CO -0.11 -0.24 0.19 -0.06 0.02 0.00 0.00 175.30 175.10 1sqr s PHE 71 N 2.13 3.20 0.18 -0.53 0.40 -1.26 -4.41 117.98 117.69 1sqr s PHE 71 Ca -0.03 -0.15 0.23 0.00 -0.60 0.00 0.00 56.93 56.38 1sqr s PHE 71 Cb -0.11 -2.40 0.94 0.00 0.51 0.00 0.00 43.02 41.96 1sqr s PHE 71 CO -0.10 -0.29 1.84 0.93 0.70 0.00 0.00 175.22 178.30 1sqr h GLU 72 N 8.40 0.00 0.00 0.44 5.08 -1.98 -3.35 114.58 123.17 1sqr h GLU 72 Ca -0.34 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.02 1sqr h GLU 72 Cb 1.17 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.42 1sqr h GLU 72 CO 0.59 0.24 0.00 1.63 -1.00 0.00 0.00 179.01 180.47 1sqr n LYS 73 N -3.45 0.00 0.00 2.33 4.01 -1.26 -5.12 118.16 114.66 1sqr n LYS 73 Ca -0.00 0.09 0.00 0.00 -0.51 0.00 0.00 58.31 57.89 1sqr n LYS 73 Cb 0.42 -0.54 0.00 0.00 -0.51 0.00 0.00 35.03 34.40 1sqr n LYS 73 CO 0.00 0.00 0.00 0.41 -1.11 0.00 0.00 177.40 176.70 1sqr n GLY 74 N 2.38 3.79 3.90 0.72 0.00 -1.26 -5.11 105.19 109.62 1sqr n GLY 74 Ca 0.00 -1.59 -0.32 0.00 0.00 0.00 0.00 46.02 44.10 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 4.34 0.00 0.99 1.43 -1.26 -5.09 118.68 119.09 1sqr s LEU 75 Ca 0.00 0.44 -0.11 0.00 -1.03 0.00 0.00 54.13 53.43 1sqr s LEU 75 Cb 0.00 -2.94 0.17 0.00 0.03 0.00 0.00 46.19 43.45 1sqr s LEU 75 CO 0.00 0.17 0.37 -0.81 0.23 0.00 0.00 176.35 176.31 1sqr n PRO 76 N 0.53 -1.10 0.00 1.29 -0.04 -1.26 -4.73 135.00 129.69 1sqr n PRO 76 Ca -0.07 -0.63 0.03 0.00 -0.04 0.00 0.00 63.50 62.80 1sqr n PRO 76 Cb 0.52 -1.32 0.16 0.00 -0.04 0.00 0.00 33.50 32.81 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 -1.00 -0.42 0.00 0.55 0.00 -1.26 -4.69 105.19 98.37 1sqr n GLY 77 Ca 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.05 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 -1.23 0.82 0.00 1.61 0.00 -1.26 -4.86 117.38 112.46 1sqr n GLN 78 Ca 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 57.00 57.03 1sqr n GLN 78 Cb 0.04 0.00 0.00 0.00 0.00 0.00 0.00 30.24 30.28 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 -3.00 0.00 -1.88 1.69 0.00 -1.26 -4.87 120.51 111.19 1sqr n ALA 79 Ca 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 53.44 53.07 1sqr n ALA 79 Cb 0.00 -0.39 -0.03 0.00 0.00 0.00 0.00 19.45 19.03 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 3.31 0.00 0.00 0.20 -1.26 -1.46 118.68 119.47 1sqr s LEU 80 Ca 0.00 0.51 0.00 0.00 0.69 0.00 0.00 54.13 55.33 1sqr s LEU 80 Cb 0.00 -2.52 0.00 0.00 -0.43 0.00 0.00 46.19 43.24 1sqr s LEU 80 CO 0.00 -2.59 0.00 0.61 -0.29 0.00 0.00 176.35 174.08 1sqr n GLY 81 N 5.87 0.51 3.69 7.98 0.00 -1.26 -5.11 105.19 116.87 1sqr n GLY 81 Ca 0.27 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.99 1sqr n GLY 81 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1sqr s ASP 82 N -0.44 1.80 -0.15 1.61 1.47 -0.54 -4.63 116.67 115.79 1sqr s ASP 82 Ca 0.00 0.67 -0.17 0.00 1.18 0.00 0.00 52.55 54.22 1sqr s ASP 82 Cb 0.00 -0.96 -0.04 0.00 -0.34 0.00 0.00 42.92 41.58 1sqr s ASP 82 CO 0.00 -3.58 0.45 -0.31 0.68 0.00 0.00 175.17 172.41 1sqr s TYR 83 N -3.19 3.46 0.32 2.11 1.51 -1.26 -2.66 117.35 117.64 1sqr s TYR 83 Ca 0.70 0.79 -0.03 0.00 -1.01 0.00 0.00 57.07 57.52 1sqr s TYR 83 Cb -0.10 -2.55 -0.04 0.00 -0.11 0.00 0.00 41.96 39.15 1sqr s TYR 83 CO 0.55 0.09 0.57 0.14 -1.11 0.00 0.00 175.55 175.80 1sqr s VAL 84 N 0.91 5.05 0.03 0.71 -7.23 -0.76 -4.88 120.40 114.22 1sqr s VAL 84 Ca 0.23 -0.12 -0.11 0.00 -1.81 0.00 0.00 61.98 60.17 1sqr s VAL 84 Cb -0.15 -3.79 0.01 0.00 0.56 0.00 0.00 36.38 33.02 1sqr s VAL 84 CO 0.09 -0.45 0.24 -1.61 -0.31 0.00 0.00 175.10 173.07 1sqr s GLU 85 N -3.91 0.69 -1.02 4.82 2.02 -1.26 -0.39 118.70 119.66 1sqr s GLU 85 Ca 0.43 -0.48 -0.04 0.00 0.02 0.00 0.00 54.97 54.90 1sqr s GLU 85 Cb -0.10 0.30 0.28 0.00 0.10 0.00 0.00 34.13 34.71 1sqr s GLU 85 CO 0.33 -0.20 1.21 -0.89 0.02 0.00 0.00 175.26 175.73 1sqr n ILE 86 N 0.87 4.50 1.06 -1.63 -0.00 -1.04 -1.10 119.36 122.02 1sqr n ILE 86 Ca -0.20 -5.61 0.12 0.00 -0.00 0.00 0.00 62.75 57.07 1sqr n ILE 86 Cb 0.58 -2.26 0.15 0.00 -0.00 0.00 0.00 39.64 38.11 1sqr n ILE 86 CO 0.00 0.00 0.00 0.52 -0.00 0.00 0.00 176.55 177.07