#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1hrr s ALA 2 N 0.00 -1.57 0.77 -1.46 0.00 -1.26 -4.83 121.76 113.41 1hrr s ALA 2 Ca 0.00 1.08 -0.11 0.00 0.00 0.00 0.00 51.96 52.94 1hrr s ALA 2 Cb 0.00 -1.97 0.06 0.00 0.00 0.00 0.00 23.12 21.21 1hrr s ALA 2 CO 0.00 -1.42 1.08 -1.25 0.00 0.00 0.00 175.76 174.18 1hrr s PRO 3 N 2.66 2.27 0.14 0.00 0.04 -1.26 -4.95 135.00 133.90 1hrr s PRO 3 Ca 0.14 1.06 -0.17 0.00 0.04 0.00 0.00 61.00 62.07 1hrr s PRO 3 Cb -0.14 -1.91 -0.01 0.00 0.04 0.00 0.00 34.50 32.48 1hrr s PRO 3 CO -0.21 -1.60 1.78 0.00 0.04 0.00 0.00 177.00 177.01 1hrr h ALA 4 N -1.09 0.45 -0.36 8.56 0.00 -2.01 -2.39 119.26 122.41 1hrr h ALA 4 Ca -0.44 -0.04 -0.60 0.00 0.00 0.00 0.00 54.91 53.83 1hrr h ALA 4 Cb 1.23 -0.14 -0.09 0.00 0.00 0.00 0.00 17.79 18.80 1hrr h ALA 4 CO 0.53 -0.07 2.01 0.27 0.00 0.00 0.00 179.25 181.99 1hrr n ASN 5 N -4.82 7.54 -4.78 0.00 6.94 -1.26 -4.89 115.26 113.99 1hrr n ASN 5 Ca -0.01 -2.91 -0.39 0.00 -0.02 0.00 0.00 54.58 51.26 1hrr n ASN 5 Cb 0.04 -1.40 -0.06 0.00 -2.36 0.00 0.00 39.78 36.01 1hrr n ASN 5 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1hrr s ALA 6 N -0.09 3.53 -0.40 -2.53 0.00 -0.90 0.06 121.76 121.44 1hrr s ALA 6 Ca 0.61 0.02 -0.28 0.00 0.00 0.00 0.00 51.96 52.31 1hrr s ALA 6 Cb 0.24 -2.69 -0.01 0.00 0.00 0.00 0.00 23.12 20.66 1hrr s ALA 6 CO -0.10 0.26 1.66 0.08 0.00 0.00 0.00 175.76 177.66 1hrr s VAL 7 N -0.56 3.62 0.40 0.00 1.01 0.57 -4.77 120.40 120.66 1hrr s VAL 7 Ca 0.30 0.60 -0.24 0.00 0.00 0.00 0.00 61.98 62.64 1hrr s VAL 7 Cb -0.19 -3.90 -0.09 0.00 0.00 0.00 0.00 36.38 32.21 1hrr s VAL 7 CO 0.18 -0.62 1.07 0.00 0.00 0.00 0.00 175.10 175.73 1hrr s ALA 8 N 6.59 3.09 0.29 5.51 0.00 -1.26 -4.78 121.76 131.20 1hrr s ALA 8 Ca 0.71 0.75 0.04 0.00 0.00 0.00 0.00 51.96 53.45 1hrr s ALA 8 Cb -0.18 -3.29 0.73 0.00 0.00 0.00 0.00 23.12 20.38 1hrr s ALA 8 CO 0.32 -0.27 1.69 0.00 0.00 0.00 0.00 175.76 177.50 1hrr h ALA 9 N 2.52 1.42 -0.44 0.00 0.00 -1.94 -0.26 119.26 120.55 1hrr h ALA 9 Ca -0.48 0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.60 1hrr h ALA 9 Cb 1.22 0.17 0.00 0.00 0.00 0.00 0.00 17.79 19.18 1hrr h ALA 9 CO 0.62 -0.36 0.00 -0.40 0.00 0.00 0.00 179.25 179.11 1hrr n ASP 10 N -5.07 3.05 -4.66 0.00 5.75 -1.26 -4.43 116.55 109.92 1hrr n ASP 10 Ca 0.22 -2.20 -0.38 0.00 -0.01 0.00 0.00 54.79 52.43 1hrr n ASP 10 Cb 0.66 -0.42 0.05 0.00 -1.03 0.00 0.00 41.12 40.39 1hrr n ASP 10 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 1hrr n ASP 11 N 0.74 1.45 -0.19 -1.12 -0.08 -0.11 -4.81 116.55 112.43 1hrr n ASP 11 Ca 0.17 0.86 -0.09 0.00 -1.51 0.00 0.00 54.79 54.21 1hrr n ASP 11 Cb 0.55 -1.46 0.02 0.00 2.34 0.00 0.00 41.12 42.57 1hrr n ASP 11 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1hrr h ALA 12 N 0.72 0.73 -0.61 -1.67 0.00 -1.92 0.13 119.26 116.64 1hrr h ALA 12 Ca -0.49 -0.24 -0.01 0.00 0.00 0.00 0.00 54.91 54.17 1hrr h ALA 12 Cb 1.35 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 18.90 1hrr h ALA 12 CO 0.53 0.46 0.33 1.15 0.00 0.00 0.00 179.25 181.72 1hrr h THR 13 N 0.79 1.20 -0.44 0.00 2.02 -1.95 -0.62 112.91 113.91 1hrr h THR 13 Ca 0.17 -0.51 0.01 0.00 0.77 0.00 0.00 66.41 66.85 1hrr h THR 13 Cb 0.39 0.42 -0.03 0.00 -1.74 0.00 0.00 68.15 67.19 1hrr h THR 13 CO 0.01 0.22 0.28 0.00 0.37 0.00 0.00 175.52 176.39 1hrr h ALA 14 N 1.16 0.56 0.12 6.16 0.00 -1.65 0.77 119.26 126.38 1hrr h ALA 14 Ca 0.22 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.11 1hrr h ALA 14 Cb 0.05 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.67 1hrr h ALA 14 CO -0.03 -0.02 -0.14 0.82 0.00 0.00 0.00 179.25 179.87 1hrr h ILE 15 N 0.56 0.67 -0.79 0.00 2.04 -0.46 0.71 117.51 120.24 1hrr h ILE 15 Ca 0.17 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.14 1hrr h ILE 15 Cb -0.03 0.67 -0.08 0.00 -0.74 0.00 0.00 36.82 36.65 1hrr h ILE 15 CO -0.06 0.00 0.42 0.00 0.00 0.00 0.00 178.15 178.51 1hrr h ALA 16 N 0.54 1.13 -0.00 1.87 0.00 -0.78 -1.07 119.26 120.94 1hrr h ALA 16 Ca 0.01 0.05 0.00 0.00 0.00 0.00 0.00 54.91 54.97 1hrr h ALA 16 Cb 0.30 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.02 1hrr h ALA 16 CO -0.05 -0.00 -0.12 1.28 0.00 0.00 0.00 179.25 180.35 1hrr n LEU 17 N -4.82 0.28 -3.72 0.00 4.77 0.24 -4.93 117.00 108.82 1hrr n LEU 17 Ca 0.14 0.17 -0.25 0.00 -0.03 0.00 0.00 56.01 56.04 1hrr n LEU 17 Cb 0.32 -0.29 0.05 0.00 -2.33 0.00 0.00 43.42 41.17 1hrr n LEU 17 CO 0.25 0.06 0.13 0.29 -1.33 0.00 0.00 177.39 176.79 1hrr n LYS 18 N -1.23 -6.45 -2.39 3.23 5.02 0.22 -0.34 118.16 116.23 1hrr n LYS 18 Ca 0.11 0.71 -0.31 0.00 -2.02 0.00 0.00 58.31 56.80 1hrr n LYS 18 Cb 0.30 -5.63 -0.02 0.00 -0.02 0.00 0.00 35.03 29.65 1hrr n LYS 18 CO 0.00 0.00 0.00 -0.47 -0.52 0.00 0.00 177.40 176.41 1hrr s TYR 19 N -3.37 3.49 -0.16 2.13 6.14 0.14 -4.19 117.35 121.54 1hrr s TYR 19 Ca 0.47 1.33 -0.06 0.00 0.64 0.00 0.00 57.07 59.45 1hrr s TYR 19 Cb -0.22 -2.70 0.07 0.00 0.42 0.00 0.00 41.96 39.53 1hrr s TYR 19 CO 0.78 -0.38 0.33 1.21 0.64 0.00 0.00 175.55 178.13 1hrr s ASN 20 N -3.33 -0.01 0.19 4.32 3.84 -1.02 -4.79 114.94 114.13 1hrr s ASN 20 Ca 0.56 0.76 -0.10 0.00 0.21 0.00 0.00 52.86 54.29 1hrr s ASN 20 Cb -0.10 0.91 0.25 0.00 -0.55 0.00 0.00 41.25 41.76 1hrr s ASN 20 CO 0.36 -0.22 1.18 0.00 -2.79 0.00 0.00 177.10 175.62 1hrr n GLN 21 N 5.14 -0.13 -2.47 0.43 6.02 -1.26 -2.96 117.38 122.15 1hrr n GLN 21 Ca -0.11 1.17 -0.39 0.00 -0.01 0.00 0.00 57.00 57.66 1hrr n GLN 21 Cb 0.50 -1.74 -0.02 0.00 1.02 0.00 0.00 30.24 30.00 1hrr n GLN 21 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 177.06 176.39 1hrr s ASP 22 N -5.24 6.34 0.26 1.08 -1.08 -1.26 -0.67 116.67 116.10 1hrr s ASP 22 Ca -0.11 -1.71 -0.11 0.00 -0.52 0.00 0.00 52.55 50.11 1hrr s ASP 22 Cb 0.18 -2.57 0.38 0.00 -1.46 0.00 0.00 42.92 39.44 1hrr s ASP 22 CO 0.56 -1.66 1.50 0.00 0.52 0.00 0.00 175.17 176.09 1hrr n ALA 23 N 9.74 0.12 -0.25 3.66 0.00 -1.16 -1.17 120.51 131.46 1hrr n ALA 23 Ca 0.40 1.03 0.09 0.00 0.00 0.00 0.00 53.44 54.96 1hrr n ALA 23 Cb 0.49 -0.57 0.34 0.00 0.00 0.00 0.00 19.45 19.71 1hrr n ALA 23 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 1hrr h THR 24 N 0.00 0.94 -0.60 0.00 1.35 -1.89 0.23 112.91 112.94 1hrr h THR 24 Ca 0.42 -0.27 -0.30 0.00 -0.55 0.00 0.00 66.41 65.72 1hrr h THR 24 Cb 0.66 0.09 -0.18 0.00 -1.73 0.00 0.00 68.15 67.00 1hrr h THR 24 CO -0.98 0.14 0.20 0.29 -0.25 0.00 0.00 175.52 174.92 1hrr n LYS 25 N -4.52 2.07 -2.03 4.72 5.02 -0.46 -4.93 118.16 118.04 1hrr n LYS 25 Ca 0.15 -3.12 -0.29 0.00 -2.02 0.00 0.00 58.31 53.03 1hrr n LYS 25 Cb 0.34 -1.96 0.15 0.00 -0.02 0.00 0.00 35.03 33.54 1hrr n LYS 25 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1hrr s SER 26 N -2.03 3.58 0.00 4.39 0.15 0.07 -4.92 113.70 114.94 1hrr s SER 26 Ca 0.49 0.27 0.27 0.00 0.70 0.00 0.00 55.95 57.69 1hrr s SER 26 Cb 0.43 -0.46 1.55 0.00 -1.71 0.00 0.00 66.02 65.83 1hrr s SER 26 CO 0.04 -2.43 1.96 -0.62 1.20 0.00 0.00 173.24 173.40 1hrr n GLU 27 N -3.53 0.71 -0.19 5.44 1.02 -1.26 -4.37 120.64 118.45 1hrr n GLU 27 Ca 0.14 0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.29 1hrr n GLU 27 Cb 0.60 -1.50 0.10 0.00 -0.02 0.00 0.00 31.44 30.62 1hrr n GLU 27 CO 0.00 0.00 0.00 0.07 1.18 0.00 0.00 177.13 178.38 1hrr h ARG 28 N 0.00 0.22 -0.68 3.49 0.11 -1.92 0.20 114.38 115.80 1hrr h ARG 28 Ca 0.00 -0.01 0.02 0.00 0.10 0.00 0.00 59.98 60.09 1hrr h ARG 28 Cb 0.08 -0.05 -0.04 0.00 1.11 0.00 0.00 29.97 31.07 1hrr h ARG 28 CO 0.00 0.15 0.43 0.28 0.10 0.00 0.00 179.97 180.93 1hrr h VAL 29 N 0.23 1.11 -0.10 0.08 2.07 -1.86 0.27 116.25 118.05 1hrr h VAL 29 Ca 0.31 -0.30 -0.03 0.00 0.82 0.00 0.00 66.70 67.50 1hrr h VAL 29 Cb 0.46 0.18 -0.00 0.00 -1.52 0.00 0.00 31.29 30.40 1hrr h VAL 29 CO -0.41 0.16 -0.06 0.00 0.02 0.00 0.00 177.57 177.28 1hrr h ALA 30 N 1.28 0.14 -0.38 1.67 0.00 -1.21 -3.26 119.26 117.50 1hrr h ALA 30 Ca 0.27 -0.26 -0.15 0.00 0.00 0.00 0.00 54.91 54.77 1hrr h ALA 30 Cb -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1hrr h ALA 30 CO -0.09 -0.08 -0.37 0.00 0.00 0.00 0.00 179.25 178.71 1hrr h ALA 31 N 0.62 0.63 -6.83 0.00 0.00 -0.62 -3.48 119.26 109.59 1hrr h ALA 31 Ca 0.02 -0.45 -0.57 0.00 0.00 0.00 0.00 54.91 53.91 1hrr h ALA 31 Cb 0.52 -0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.14 1hrr h ALA 31 CO 0.02 0.67 -0.98 0.00 0.00 0.00 0.00 179.25 178.96 1hrr n ALA 32 N -2.54 -2.42 -1.75 0.00 0.00 0.93 -4.90 120.51 109.84 1hrr n ALA 32 Ca -0.02 -0.47 -0.39 0.00 0.00 0.00 0.00 53.44 52.56 1hrr n ALA 32 Cb 0.53 -2.35 0.03 0.00 0.00 0.00 0.00 19.45 17.67 1hrr n ALA 32 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1hrr n ARG 33 N -4.77 1.97 -1.76 0.00 1.74 -1.26 -4.96 116.66 107.62 1hrr n ARG 33 Ca -0.17 0.71 -0.34 0.00 -0.77 0.00 0.00 57.85 57.27 1hrr n ARG 33 Cb 0.61 -2.60 0.05 0.00 -1.02 0.00 0.00 32.46 29.51 1hrr n ARG 33 CO 0.00 0.00 0.00 -1.25 -1.52 0.00 0.00 177.63 174.86 1hrr s PRO 34 N -2.65 2.69 0.00 5.56 0.04 -1.26 -4.45 135.00 134.92 1hrr s PRO 34 Ca 0.66 1.60 0.00 0.00 0.04 0.00 0.00 61.00 63.30 1hrr s PRO 34 Cb -0.44 -1.92 0.00 0.00 0.04 0.00 0.00 34.50 32.19 1hrr s PRO 34 CO 0.53 -1.38 0.00 0.41 0.04 0.00 0.00 177.00 176.61 1hrr n GLY 35 N 0.01 2.74 3.54 0.56 0.00 -1.26 -4.74 105.19 106.04 1hrr n GLY 35 Ca 0.12 -0.44 -0.09 0.00 0.00 0.00 0.00 46.02 45.60 1hrr n GLY 35 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1hrr s LEU 36 N 0.00 0.20 0.52 0.99 2.96 -1.26 -5.04 118.68 117.06 1hrr s LEU 36 Ca 0.00 -0.63 -0.20 0.00 -0.22 0.00 0.00 54.13 53.08 1hrr s LEU 36 Cb 0.00 2.00 -0.07 0.00 0.50 0.00 0.00 46.19 48.63 1hrr s LEU 36 CO 0.00 -1.08 1.11 -2.16 -1.32 0.00 0.00 176.35 172.91 1hrr s PRO 37 N -3.92 3.50 0.23 0.98 0.04 -1.26 -4.84 135.00 129.73 1hrr s PRO 37 Ca 0.13 1.58 -0.06 0.00 0.04 0.00 0.00 61.00 62.69 1hrr s PRO 37 Cb -0.01 -2.07 0.34 0.00 0.04 0.00 0.00 34.50 32.80 1hrr s PRO 37 CO 0.01 -0.73 1.81 -1.00 0.04 0.00 0.00 177.00 177.13 1hrr h PRO 38 N 1.38 0.73 0.00 0.56 0.13 -1.89 -0.89 132.00 132.02 1hrr h PRO 38 Ca -0.50 -0.04 -0.01 0.00 -0.87 0.00 0.00 66.00 64.58 1hrr h PRO 38 Cb 1.25 -0.17 -0.00 0.00 0.13 0.00 0.00 31.00 32.22 1hrr h PRO 38 CO 0.58 0.49 -0.03 0.93 -0.23 0.00 0.00 178.00 179.74 1hrr h GLU 39 N 0.76 0.00 -0.00 0.86 4.39 -1.92 0.18 114.58 118.85 1hrr h GLU 39 Ca 0.36 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.06 1hrr h GLU 39 Cb 0.29 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.94 1hrr h GLU 39 CO -0.22 0.03 -0.19 0.39 -1.16 0.00 0.00 179.01 177.85 1hrr n GLU 40 N -3.21 0.33 -2.79 2.33 1.02 -0.35 -4.84 120.64 113.14 1hrr n GLU 40 Ca -0.01 -0.12 -0.42 0.00 -0.02 0.00 0.00 57.16 56.58 1hrr n GLU 40 Cb 0.19 -1.50 -0.03 0.00 -0.02 0.00 0.00 31.44 30.08 1hrr n GLU 40 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 1hrr s GLN 41 N -2.75 4.33 0.19 3.49 -0.21 0.63 -4.86 119.66 120.48 1hrr s GLN 41 Ca 0.20 1.20 -0.23 0.00 0.02 0.00 0.00 55.36 56.54 1hrr s GLN 41 Cb 0.19 -3.58 0.05 0.00 1.00 0.00 0.00 33.01 30.68 1hrr s GLN 41 CO 0.55 -0.38 0.72 -3.38 -2.12 0.00 0.00 175.29 170.68 1hrr s HIS 42 N 2.29 -0.33 0.38 0.91 -3.43 -1.26 -4.81 115.29 109.03 1hrr s HIS 42 Ca 0.42 0.02 0.13 0.00 -0.80 0.00 0.00 55.06 54.83 1hrr s HIS 42 Cb -0.17 0.63 0.93 0.00 -1.43 0.00 0.00 32.58 32.54 1hrr s HIS 42 CO 0.13 -0.97 1.84 0.00 -2.00 0.00 0.00 174.74 173.74 1hrr h ALA 44 N 1.61 1.70 -0.48 0.00 0.00 -0.68 0.62 119.26 122.03 1hrr h ALA 44 Ca 0.49 0.27 -0.34 0.00 0.00 0.00 0.00 54.91 55.33 1hrr h ALA 44 Cb 0.98 0.37 -0.24 0.00 0.00 0.00 0.00 17.79 18.90 1hrr h ALA 44 CO -0.23 -0.70 -0.50 0.27 0.00 0.00 0.00 179.25 178.09 1hrr n ASN 45 N -5.28 3.77 -4.73 0.00 6.94 -0.33 -5.00 115.26 110.63 1hrr n ASN 45 Ca 0.30 -3.81 -0.35 0.00 -0.02 0.00 0.00 54.58 50.70 1hrr n ASN 45 Cb 0.98 -0.48 -0.09 0.00 -2.36 0.00 0.00 39.78 37.83 1hrr n ASN 45 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1hrr n GLN 47 N 2.12 2.63 -1.14 0.00 7.27 0.14 -2.08 117.38 126.33 1hrr n GLN 47 Ca -0.19 0.94 -0.05 0.00 0.07 0.00 0.00 57.00 57.78 1hrr n GLN 47 Cb 0.54 -2.73 -0.02 0.00 2.41 0.00 0.00 30.24 30.44 1hrr n GLN 47 CO 0.00 0.00 0.00 1.19 0.07 0.00 0.00 177.06 178.32 1hrr n PHE 48 N 2.72 0.00 -2.16 3.69 3.72 -1.26 -4.86 117.46 119.31 1hrr n PHE 48 Ca 0.11 0.00 -0.41 0.00 -0.05 0.00 0.00 57.45 57.10 1hrr n PHE 48 Cb 0.35 -1.42 -0.03 0.00 -0.94 0.00 0.00 39.48 37.44 1hrr n PHE 48 CO 0.00 0.00 0.00 1.41 -0.05 0.00 0.00 176.76 178.12 1hrr s MET 49 N -1.85 4.36 -0.07 -1.08 -2.45 -0.88 -1.06 119.30 116.27 1hrr s MET 49 Ca 0.00 2.12 0.03 0.00 -1.25 0.00 0.00 55.69 56.59 1hrr s MET 49 Cb 0.00 -3.17 0.01 0.00 1.25 0.00 0.00 34.83 32.92 1hrr s MET 49 CO 0.00 -0.28 -0.15 -0.65 1.05 0.00 0.00 175.02 174.98 1hrr s GLN 50 N -0.29 2.03 0.03 4.11 -0.21 0.30 -4.95 119.66 120.68 1hrr s GLN 50 Ca 0.57 -0.54 0.13 0.00 0.02 0.00 0.00 55.36 55.53 1hrr s GLN 50 Cb -0.38 -1.63 -0.19 0.00 1.00 0.00 0.00 33.01 31.81 1hrr s GLN 50 CO 0.40 0.08 0.86 0.00 -2.12 0.00 0.00 175.29 174.52 1hrr h ALA 51 N 6.84 0.67 0.00 6.09 0.00 -1.96 0.15 119.26 131.05 1hrr h ALA 51 Ca -0.28 -1.16 0.00 0.00 0.00 0.00 0.00 54.91 53.47 1hrr h ALA 51 Cb 1.20 0.29 0.00 0.00 0.00 0.00 0.00 17.79 19.28 1hrr h ALA 51 CO 0.47 1.31 0.00 -0.40 0.00 0.00 0.00 179.25 180.63 1hrr n ASP 52 N -3.07 0.00 0.02 0.00 5.75 -1.26 -3.91 116.55 114.08 1hrr n ASP 52 Ca -0.11 -0.02 0.08 0.00 -0.01 0.00 0.00 54.79 54.73 1hrr n ASP 52 Cb 0.96 -0.18 0.35 0.00 -1.03 0.00 0.00 41.12 41.22 1hrr n ASP 52 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1hrr n ALA 53 N -1.18 1.67 -1.23 2.12 0.00 -1.26 -5.00 120.51 115.64 1hrr n ALA 53 Ca 0.05 -0.03 0.15 0.00 0.00 0.00 0.00 53.44 53.62 1hrr n ALA 53 Cb 0.06 -1.26 -0.08 0.00 0.00 0.00 0.00 19.45 18.16 1hrr n ALA 53 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1hrr n ALA 54 N -1.55 -3.23 0.00 0.00 0.00 -1.25 -4.82 120.51 109.66 1hrr n ALA 54 Ca 0.03 0.81 0.00 0.00 0.00 0.00 0.00 53.44 54.28 1hrr n ALA 54 Cb 0.18 -1.35 0.00 0.00 0.00 0.00 0.00 19.45 18.28 1hrr n ALA 54 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1hrr n GLY 55 N -3.99 1.61 2.90 0.00 0.00 -1.26 -4.85 105.19 99.60 1hrr n GLY 55 Ca -0.08 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.45 1hrr n GLY 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1hrr n ALA 56 N 0.00 -2.88 -2.71 4.61 0.00 -1.26 -4.98 120.51 113.29 1hrr n ALA 56 Ca 0.00 0.48 0.00 0.00 0.00 0.00 0.00 53.44 53.92 1hrr n ALA 56 Cb 0.00 -1.46 0.00 0.00 0.00 0.00 0.00 19.45 17.99 1hrr n ALA 56 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1hrr n THR 57 N 1.45 0.00 0.00 0.00 -2.24 0.75 -4.97 114.28 109.27 1hrr n THR 57 Ca 0.17 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.95 1hrr n THR 57 Cb 0.05 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.28 1hrr n THR 57 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 1hrr n ASP 58 N 0.00 0.00 -0.32 3.42 5.68 -1.26 -4.14 116.55 119.92 1hrr n ASP 58 Ca 0.00 0.34 0.14 0.00 -0.50 0.00 0.00 54.79 54.78 1hrr n ASP 58 Cb 0.00 -0.16 0.61 0.00 -1.14 0.00 0.00 41.12 40.43 1hrr n ASP 58 CO 0.00 0.00 0.00 -0.62 -1.33 0.00 0.00 177.20 175.25 1hrr n GLU 59 N -0.98 1.36 -4.72 0.11 4.71 -1.26 -4.88 120.64 114.99 1hrr n GLU 59 Ca 0.00 -0.65 -0.33 0.00 -0.01 0.00 0.00 57.16 56.18 1hrr n GLU 59 Cb 0.00 -1.49 -0.16 0.00 -1.01 0.00 0.00 31.44 28.78 1hrr n GLU 59 CO 0.00 0.00 0.00 -1.58 0.09 0.00 0.00 177.13 175.64 1hrr s TRP 60 N -2.09 2.67 0.27 -0.32 0.52 -1.26 -0.72 118.94 118.01 1hrr s TRP 60 Ca 0.38 -1.29 0.03 0.00 0.02 0.00 0.00 56.10 55.24 1hrr s TRP 60 Cb 0.21 -1.81 -0.06 0.00 -1.15 0.00 0.00 33.47 30.66 1hrr s TRP 60 CO 0.37 -0.58 0.05 0.15 0.02 0.00 0.00 176.95 176.96 1hrr s LYS 61 N 0.76 1.45 0.51 4.98 3.01 0.13 -0.18 119.74 130.40 1hrr s LYS 61 Ca -0.08 -1.77 -0.11 0.00 -1.01 0.00 0.00 55.97 52.99 1hrr s LYS 61 Cb -0.16 -0.58 -0.06 0.00 -1.01 0.00 0.00 37.83 36.02 1hrr s LYS 61 CO -0.01 -0.18 0.90 0.20 0.51 0.00 0.00 175.35 176.77 1hrr s GLY 62 N -3.36 1.82 -0.11 -3.33 0.00 0.52 0.12 107.32 102.97 1hrr s GLY 62 Ca 0.34 -0.13 0.01 0.00 0.00 0.00 0.00 44.72 44.94 1hrr s GLY 62 CO 0.12 0.11 -0.14 0.00 0.00 0.00 0.00 173.10 173.19 1hrr h GLN 64 N 7.62 0.83 -0.38 0.00 -0.00 -1.44 0.20 115.11 121.93 1hrr h GLN 64 Ca -0.32 -0.05 0.00 0.00 -0.00 0.00 0.00 58.65 58.28 1hrr h GLN 64 Cb 1.16 -0.19 0.00 0.00 0.00 0.00 0.00 27.48 28.46 1hrr h GLN 64 CO 0.48 0.55 0.00 1.47 0.00 0.00 0.00 178.83 181.33 1hrr n LEU 65 N -4.49 1.55 -3.17 -2.39 -0.00 -1.26 -4.35 117.00 102.89 1hrr n LEU 65 Ca 0.12 -0.78 -0.25 0.00 -0.00 0.00 0.00 56.01 55.11 1hrr n LEU 65 Cb 0.23 -0.25 -0.05 0.00 -0.00 0.00 0.00 43.42 43.34 1hrr n LEU 65 CO 0.33 0.33 -0.02 0.33 -0.00 0.00 0.00 177.39 178.36 1hrr n PHE 66 N 0.19 2.46 -2.15 1.47 -0.00 0.69 -5.11 117.46 115.01 1hrr n PHE 66 Ca 0.08 -3.94 -0.36 0.00 -0.00 0.00 0.00 57.45 53.23 1hrr n PHE 66 Cb 0.28 -0.47 0.01 0.00 -0.00 0.00 0.00 39.48 39.30 1hrr n PHE 66 CO 0.00 0.00 0.00 -1.25 -0.00 0.00 0.00 176.76 175.51 1hrr s PRO 67 N -2.62 3.41 0.00 -7.13 0.04 -1.26 -3.33 135.00 124.12 1hrr s PRO 67 Ca 0.42 1.80 0.00 0.00 0.04 0.00 0.00 61.00 63.26 1hrr s PRO 67 Cb 0.24 -2.18 0.00 0.00 0.04 0.00 0.00 34.50 32.60 1hrr s PRO 67 CO -0.09 -0.84 0.00 0.41 0.04 0.00 0.00 177.00 176.52 1hrr n GLY 68 N 0.42 0.98 3.91 0.56 0.00 -1.26 -4.94 105.19 104.87 1hrr n GLY 68 Ca 0.10 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.85 1hrr n GLY 68 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1hrr s LYS 69 N 0.00 3.15 -0.13 1.61 1.02 -1.21 -4.88 119.74 119.30 1hrr s LYS 69 Ca 0.00 0.06 0.02 0.00 0.02 0.00 0.00 55.97 56.07 1hrr s LYS 69 Cb 0.00 -2.31 -0.00 0.00 -0.52 0.00 0.00 37.83 35.00 1hrr s LYS 69 CO 0.00 -0.51 -0.19 -0.51 -0.92 0.00 0.00 175.35 173.21 1hrr s LEU 70 N -4.90 2.30 0.71 3.17 1.43 0.11 -4.56 118.68 116.94 1hrr s LEU 70 Ca 0.52 -0.51 -0.11 0.00 -1.03 0.00 0.00 54.13 52.99 1hrr s LEU 70 Cb -0.10 -1.49 0.02 0.00 0.03 0.00 0.00 46.19 44.64 1hrr s LEU 70 CO 0.45 0.12 1.09 0.27 0.23 0.00 0.00 176.35 178.51 1hrr s ILE 71 N 0.58 3.56 -0.03 -0.59 -5.25 0.12 -0.32 121.20 119.27 1hrr s ILE 71 Ca -0.11 0.51 -0.19 0.00 -0.99 0.00 0.00 60.65 59.87 1hrr s ILE 71 Cb -0.16 -3.45 -0.05 0.00 2.95 0.00 0.00 42.46 41.74 1hrr s ILE 71 CO 0.04 -0.66 0.52 0.21 -1.79 0.00 0.00 174.94 173.26 1hrr s ASN 72 N -4.25 6.87 0.55 4.36 3.84 -1.26 -0.70 114.94 124.34 1hrr s ASN 72 Ca 0.58 1.03 0.29 0.00 0.21 0.00 0.00 52.86 54.97 1hrr s ASN 72 Cb -0.12 -2.32 1.46 0.00 -0.55 0.00 0.00 41.25 39.72 1hrr s ASN 72 CO 0.52 0.13 1.92 -0.37 -2.79 0.00 0.00 177.10 176.52 1hrr h VAL 73 N 4.17 0.57 0.00 -5.21 -1.51 -1.27 -2.55 116.25 110.45 1hrr h VAL 73 Ca -0.46 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.01 1hrr h VAL 73 Cb 1.20 0.62 0.00 0.00 -2.13 0.00 0.00 31.29 30.98 1hrr h VAL 73 CO 0.69 0.00 0.00 0.59 -1.23 0.00 0.00 177.57 177.62 1hrr n ASN 74 N -4.19 0.00 0.00 4.19 3.02 -1.26 -0.05 115.26 116.97 1hrr n ASN 74 Ca 0.14 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.69 1hrr n ASN 74 Cb 0.80 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.97 1hrr n ASN 74 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1hrr n GLY 75 N 1.06 3.37 0.00 7.41 0.00 0.15 -0.66 105.19 116.53 1hrr n GLY 75 Ca 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.98 1hrr n GLY 75 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 173.32 175.19 1hrr n TRP 76 N 14.00 0.00 -4.18 1.61 -0.00 -1.26 -3.06 117.44 124.55 1hrr n TRP 76 Ca 0.00 0.00 -0.11 0.00 -0.00 0.00 0.00 57.50 57.39 1hrr n TRP 76 Cb 0.00 0.00 -0.10 0.00 -0.00 0.00 0.00 31.31 31.21 1hrr n TRP 76 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 177.69 177.69 1hrr h ALA 78 N 2.70 1.33 -0.00 0.00 0.00 -0.85 0.60 119.26 123.03 1hrr h ALA 78 Ca -0.36 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.55 1hrr h ALA 78 Cb 1.23 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1hrr h ALA 78 CO 0.55 -0.14 -0.02 0.43 0.00 0.00 0.00 179.25 180.06 1hrr n SER 79 N -3.30 0.15 -4.64 0.00 7.64 -1.26 -4.95 113.62 107.26 1hrr n SER 79 Ca -0.02 -0.56 -0.56 0.00 1.01 0.00 0.00 58.87 58.75 1hrr n SER 79 Cb 0.20 -0.14 -0.07 0.00 -1.01 0.00 0.00 64.21 63.19 1hrr n SER 79 CO 0.00 0.00 0.00 1.87 -3.01 0.00 0.00 175.04 173.90 1hrr n TRP 80 N -1.07 1.67 -3.71 1.43 -0.00 0.20 -4.95 117.44 111.00 1hrr n TRP 80 Ca 0.18 0.67 -0.16 0.00 -0.00 0.00 0.00 57.50 58.18 1hrr n TRP 80 Cb 0.21 -2.36 -0.16 0.00 -0.00 0.00 0.00 31.31 29.01 1hrr n TRP 80 CO 0.00 0.00 0.00 0.99 -0.00 0.00 0.00 177.69 178.68 1hrr s THR 81 N 1.81 -0.14 0.01 5.87 2.01 -1.26 -4.97 115.64 118.97 1hrr s THR 81 Ca 0.92 0.30 -0.36 0.00 0.31 0.00 0.00 61.69 62.86 1hrr s THR 81 Cb -1.06 -0.22 -0.14 0.00 0.01 0.00 0.00 72.50 71.08 1hrr s THR 81 CO 0.57 0.13 1.61 -0.11 -0.69 0.00 0.00 174.62 176.13 1hrr n LEU 82 N 4.84 2.68 -2.85 4.42 0.00 -1.26 0.25 117.00 125.08 1hrr n LEU 82 Ca -0.14 1.07 -0.33 0.00 0.00 0.00 0.00 56.01 56.61 1hrr n LEU 82 Cb 0.50 -1.31 -0.09 0.00 0.00 0.00 0.00 43.42 42.53 1hrr n LEU 82 CO 0.11 -0.45 1.30 0.29 0.00 0.00 0.00 177.39 178.63 1hrr n LYS 83 N 4.25 0.00 -3.18 1.96 4.76 0.15 -4.39 118.16 121.71 1hrr n LYS 83 Ca 0.20 0.00 -0.19 0.00 -2.87 0.00 0.00 58.31 55.45 1hrr n LYS 83 Cb 0.24 -0.98 -0.04 0.00 -1.84 0.00 0.00 35.03 32.41 1hrr n LYS 83 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1hrr n ALA 84 N 5.90 2.18 0.00 7.82 0.00 -1.26 -4.91 120.51 130.23 1hrr n ALA 84 Ca 0.40 -3.45 0.00 0.00 0.00 0.00 0.00 53.44 50.38 1hrr n ALA 84 Cb -0.00 -0.90 0.00 0.00 0.00 0.00 0.00 19.45 18.55 1hrr n ALA 84 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91