#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 -2.47 0.74 7.33 0.00 -1.26 -4.93 121.76 121.17 1hrr s ALA 2 Ca 0.00 1.59 -0.11 0.00 0.00 0.00 0.00 51.96 53.44 1hrr s ALA 2 Cb 0.00 -2.32 0.04 0.00 0.00 0.00 0.00 23.12 20.84 1hrr s ALA 2 CO 0.00 -1.50 1.08 -1.25 0.00 0.00 0.00 175.76 174.09 1hrr s PRO 3 N 2.86 2.53 0.15 0.00 0.04 -1.26 -4.96 135.00 134.36 1hrr s PRO 3 Ca 0.16 1.07 -0.17 0.00 0.04 0.00 0.00 61.00 62.10 1hrr s PRO 3 Cb -0.13 -1.94 0.01 0.00 0.04 0.00 0.00 34.50 32.49 1hrr s PRO 3 CO -0.21 -1.42 1.79 0.00 0.04 0.00 0.00 177.00 177.19 1hrr h ALA 4 N -0.96 0.43 -0.13 8.56 0.00 -2.01 -2.30 119.26 122.85 1hrr h ALA 4 Ca -0.44 -0.00 -0.27 0.00 0.00 0.00 0.00 54.91 54.20 1hrr h ALA 4 Cb 1.22 -0.09 -0.10 0.00 0.00 0.00 0.00 17.79 18.83 1hrr h ALA 4 CO 0.54 -0.16 -0.18 0.27 0.00 0.00 0.00 179.25 179.72 1hrr n ASN 5 N -4.90 5.55 -4.78 0.00 6.94 -1.26 -4.90 115.26 111.92 1hrr n ASN 5 Ca -0.00 -2.66 -0.38 0.00 -0.02 0.00 0.00 54.58 51.53 1hrr n ASN 5 Cb 0.06 -1.38 -0.06 0.00 -2.36 0.00 0.00 39.78 36.04 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 0.35 3.26 -0.58 -2.53 0.00 -0.87 0.45 121.76 121.84 1hrr s ALA 6 Ca 0.65 0.51 -0.28 0.00 0.00 0.00 0.00 51.96 52.84 1hrr s ALA 6 Cb 0.33 -3.16 0.02 0.00 0.00 0.00 0.00 23.12 20.32 1hrr s ALA 6 CO -0.05 0.20 1.29 0.08 0.00 0.00 0.00 175.76 177.28 1hrr s VAL 7 N -1.51 3.90 0.44 0.00 1.01 0.81 -4.72 120.40 120.34 1hrr s VAL 7 Ca 0.47 0.78 -0.25 0.00 0.00 0.00 0.00 61.98 62.98 1hrr s VAL 7 Cb -0.20 -4.61 -0.08 0.00 0.00 0.00 0.00 36.38 31.49 1hrr s VAL 7 CO 0.25 -1.29 1.29 0.00 0.00 0.00 0.00 175.10 175.35 1hrr s ALA 8 N 5.47 3.14 0.20 5.51 0.00 -1.26 -4.67 121.76 130.15 1hrr s ALA 8 Ca 0.47 1.21 -0.10 0.00 0.00 0.00 0.00 51.96 53.54 1hrr s ALA 8 Cb -0.09 -3.49 0.28 0.00 0.00 0.00 0.00 23.12 19.83 1hrr s ALA 8 CO 0.25 -0.90 1.22 0.00 0.00 0.00 0.00 175.76 176.33 1hrr n ALA 9 N -0.17 0.06 -1.91 0.00 0.00 -1.26 -0.97 120.51 116.26 1hrr n ALA 9 Ca 0.05 0.83 -0.23 0.00 0.00 0.00 0.00 53.44 54.09 1hrr n ALA 9 Cb 0.44 -0.44 0.04 0.00 0.00 0.00 0.00 19.45 19.49 1hrr n ALA 9 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1hrr n ASP 10 N -5.22 4.99 -4.59 0.00 9.92 -1.26 -4.17 116.55 116.22 1hrr n ASP 10 Ca 0.11 -3.76 -0.33 0.00 -0.53 0.00 0.00 54.79 50.27 1hrr n ASP 10 Cb 0.36 -0.43 0.13 0.00 -0.64 0.00 0.00 41.12 40.54 1hrr n ASP 10 CO 0.00 0.00 0.00 -0.67 0.13 0.00 0.00 177.20 176.66 1hrr n ASP 11 N -0.77 -0.21 -0.13 -2.24 -0.08 -0.14 -4.81 116.55 108.17 1hrr n ASP 11 Ca 0.44 0.49 -0.11 0.00 -1.51 0.00 0.00 54.79 54.10 1hrr n ASP 11 Cb 0.92 -1.39 -0.02 0.00 2.34 0.00 0.00 41.12 42.97 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 -1.22 0.52 -0.72 -1.67 0.00 -1.96 0.74 119.26 114.94 1hrr h ALA 12 Ca -0.45 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 54.14 1hrr h ALA 12 Cb 1.30 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.92 1hrr h ALA 12 CO 0.41 0.40 0.47 1.15 0.00 0.00 0.00 179.25 181.68 1hrr h THR 13 N 0.54 1.19 0.08 0.00 2.02 -1.96 -0.04 112.91 114.75 1hrr h THR 13 Ca 0.09 -0.37 0.00 0.00 0.77 0.00 0.00 66.41 66.90 1hrr h THR 13 Cb 0.64 0.14 -0.00 0.00 -1.74 0.00 0.00 68.15 67.19 1hrr h THR 13 CO 0.04 0.19 -0.06 0.00 0.37 0.00 0.00 175.52 176.06 1hrr h ALA 14 N 1.25 -0.14 -0.54 6.16 0.00 -1.74 -2.35 119.26 121.90 1hrr h ALA 14 Ca 0.26 -0.02 0.08 0.00 0.00 0.00 0.00 54.91 55.23 1hrr h ALA 14 Cb -0.09 0.09 -0.06 0.00 0.00 0.00 0.00 17.79 17.72 1hrr h ALA 14 CO -0.06 -0.58 0.19 0.82 0.00 0.00 0.00 179.25 179.62 1hrr h ILE 15 N -0.15 0.79 -0.78 0.00 2.04 -0.46 0.66 117.51 119.61 1hrr h ILE 15 Ca -0.00 -0.12 0.17 0.00 1.00 0.00 0.00 64.86 65.91 1hrr h ILE 15 Cb 0.14 0.40 -0.05 0.00 -0.74 0.00 0.00 36.82 36.57 1hrr h ILE 15 CO -0.01 0.07 0.52 0.00 0.00 0.00 0.00 178.15 178.73 1hrr h ALA 16 N 1.37 2.25 -0.00 1.87 0.00 -0.71 0.05 119.26 124.09 1hrr h ALA 16 Ca 0.27 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.18 1hrr h ALA 16 Cb 0.31 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1hrr h ALA 16 CO -0.28 -0.47 -0.69 1.28 0.00 0.00 0.00 179.25 179.09 1hrr n LEU 17 N -4.46 0.92 -4.06 0.00 4.77 0.37 -4.95 117.00 109.59 1hrr n LEU 17 Ca 0.15 -0.31 -0.34 0.00 -0.03 0.00 0.00 56.01 55.48 1hrr n LEU 17 Cb 0.62 -0.11 -0.02 0.00 -2.33 0.00 0.00 43.42 41.59 1hrr n LEU 17 CO 0.33 0.21 -0.01 0.29 -1.33 0.00 0.00 177.39 176.89 1hrr n LYS 18 N -1.27 -3.50 -1.62 3.23 4.76 0.20 -0.45 118.16 119.51 1hrr n LYS 18 Ca 0.06 0.41 -0.34 0.00 -2.87 0.00 0.00 58.31 55.57 1hrr n LYS 18 Cb 0.35 -5.17 0.07 0.00 -1.84 0.00 0.00 35.03 28.44 1hrr n LYS 18 CO 0.00 0.00 0.00 -0.47 -1.37 0.00 0.00 177.40 175.56 1hrr s TYR 19 N -3.22 2.36 -0.30 2.13 6.14 0.07 -4.30 117.35 120.24 1hrr s TYR 19 Ca 0.69 1.58 -0.02 0.00 0.64 0.00 0.00 57.07 59.96 1hrr s TYR 19 Cb -0.37 -3.30 0.19 0.00 0.42 0.00 0.00 41.96 38.89 1hrr s TYR 19 CO 0.85 -2.09 0.64 1.21 0.64 0.00 0.00 175.55 176.80 1hrr s ASN 20 N -2.33 -1.33 0.19 4.32 3.84 -1.24 -4.55 114.94 113.84 1hrr s ASN 20 Ca 0.70 0.79 -0.21 0.00 0.21 0.00 0.00 52.86 54.35 1hrr s ASN 20 Cb -0.24 2.10 0.12 0.00 -0.55 0.00 0.00 41.25 42.67 1hrr s ASN 20 CO 0.43 -0.25 1.58 1.56 -2.79 0.00 0.00 177.10 177.63 1hrr h GLN 21 N 8.00 -0.15 -5.24 0.43 4.20 -1.89 -2.48 115.11 117.97 1hrr h GLN 21 Ca -0.21 0.01 -0.48 0.00 0.06 0.00 0.00 58.65 58.03 1hrr h GLN 21 Cb 1.16 0.04 -0.03 0.00 0.30 0.00 0.00 27.48 28.95 1hrr h GLN 21 CO 0.23 -0.10 1.63 -0.40 -0.67 0.00 0.00 178.83 179.51 1hrr n ASP 22 N -5.43 3.30 -0.05 1.46 5.75 -1.26 -3.64 116.55 116.68 1hrr n ASP 22 Ca 0.04 -2.74 0.23 0.00 -0.01 0.00 0.00 54.79 52.31 1hrr n ASP 22 Cb 0.36 -1.60 0.71 0.00 -1.03 0.00 0.00 41.12 39.55 1hrr n ASP 22 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1hrr h ALA 23 N 8.77 2.59 -0.19 2.12 0.00 -1.61 0.35 119.26 131.29 1hrr h ALA 23 Ca 0.32 -0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.23 1hrr h ALA 23 Cb 0.85 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.68 1hrr h ALA 23 CO 1.46 -0.80 0.13 1.79 0.00 0.00 0.00 179.25 181.83 1hrr h THR 24 N 0.00 0.98 0.00 0.00 1.35 -1.87 0.93 112.91 114.30 1hrr h THR 24 Ca 0.30 -0.05 0.00 0.00 -0.55 0.00 0.00 66.41 66.12 1hrr h THR 24 Cb 1.24 0.83 0.00 0.00 -1.73 0.00 0.00 68.15 68.49 1hrr h THR 24 CO -0.00 0.02 0.00 1.17 -0.25 0.00 0.00 175.52 176.46 1hrr n LYS 25 N -4.50 0.25 -1.49 4.72 4.81 0.12 -4.84 118.16 117.22 1hrr n LYS 25 Ca 0.01 0.30 -0.32 0.00 -0.87 0.00 0.00 58.31 57.43 1hrr n LYS 25 Cb 0.17 -1.85 0.07 0.00 0.02 0.00 0.00 35.03 33.44 1hrr n LYS 25 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1hrr s SER 26 N -4.48 4.91 -0.07 3.14 0.15 0.32 -4.94 113.70 112.73 1hrr s SER 26 Ca 0.08 1.82 0.06 0.00 0.70 0.00 0.00 55.95 58.61 1hrr s SER 26 Cb 0.11 -2.52 0.31 0.00 -1.71 0.00 0.00 66.02 62.21 1hrr s SER 26 CO 0.52 -1.76 1.04 -1.84 1.20 0.00 0.00 173.24 172.41 1hrr n GLU 27 N -3.08 2.35 -0.32 5.44 0.00 -1.26 -4.45 120.64 119.32 1hrr n GLU 27 Ca 0.09 -1.20 0.15 0.00 0.00 0.00 0.00 57.16 56.20 1hrr n GLU 27 Cb 0.53 -1.68 0.34 0.00 0.00 0.00 0.00 31.44 30.63 1hrr n GLU 27 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.13 177.20 1hrr h ARG 28 N 1.61 0.45 -0.59 3.44 0.11 -1.92 0.29 114.38 117.77 1hrr h ARG 28 Ca 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 59.98 60.14 1hrr h ARG 28 Cb 0.93 -0.10 -0.07 0.00 1.11 0.00 0.00 29.97 31.84 1hrr h ARG 28 CO 0.15 0.30 0.23 0.28 0.10 0.00 0.00 179.97 181.03 1hrr h VAL 29 N 0.46 0.81 -0.14 0.08 2.07 -1.87 0.26 116.25 117.92 1hrr h VAL 29 Ca 0.59 -0.14 -0.10 0.00 0.82 0.00 0.00 66.70 67.87 1hrr h VAL 29 Cb 1.13 0.35 0.00 0.00 -1.52 0.00 0.00 31.29 31.24 1hrr h VAL 29 CO -0.51 0.08 -0.28 0.00 0.02 0.00 0.00 177.57 176.87 1hrr h ALA 30 N 1.39 0.23 -0.75 1.67 0.00 -0.89 -3.22 119.26 117.69 1hrr h ALA 30 Ca 0.29 -0.40 -0.02 0.00 0.00 0.00 0.00 54.91 54.77 1hrr h ALA 30 Cb 0.33 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.05 1hrr h ALA 30 CO -0.28 0.24 0.38 0.00 0.00 0.00 0.00 179.25 179.59 1hrr h ALA 31 N 0.55 0.97 -7.02 0.00 0.00 -0.68 -3.47 119.26 109.62 1hrr h ALA 31 Ca 0.01 -0.14 -0.61 0.00 0.00 0.00 0.00 54.91 54.16 1hrr h ALA 31 Cb 0.87 -0.30 -0.10 0.00 0.00 0.00 0.00 17.79 18.26 1hrr h ALA 31 CO 0.06 0.51 -1.00 0.00 0.00 0.00 0.00 179.25 178.83 1hrr n ALA 32 N -2.38 -2.35 -1.73 0.00 0.00 0.91 -4.87 120.51 110.10 1hrr n ALA 32 Ca 0.07 -0.52 -0.42 0.00 0.00 0.00 0.00 53.44 52.56 1hrr n ALA 32 Cb 0.12 -1.78 -0.01 0.00 0.00 0.00 0.00 19.45 17.78 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 -4.87 2.39 -2.06 0.00 1.74 -1.26 -4.92 116.66 107.67 1hrr n ARG 33 Ca -0.21 0.84 -0.38 0.00 -0.77 0.00 0.00 57.85 57.33 1hrr n ARG 33 Cb 0.62 -2.52 0.01 0.00 -1.02 0.00 0.00 32.46 29.56 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 -1.52 3.61 0.00 5.56 0.04 -1.26 -4.40 135.00 137.03 1hrr s PRO 34 Ca 0.58 2.01 0.00 0.00 0.04 0.00 0.00 61.00 63.63 1hrr s PRO 34 Cb -0.54 -2.44 0.00 0.00 0.04 0.00 0.00 34.50 31.56 1hrr s PRO 34 CO 0.59 -0.74 0.00 0.41 0.04 0.00 0.00 177.00 177.30 1hrr n GLY 35 N 0.59 1.87 3.36 0.56 0.00 -1.26 -4.72 105.19 105.58 1hrr n GLY 35 Ca 0.07 -0.24 -0.10 0.00 0.00 0.00 0.00 46.02 45.76 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 0.70 0.50 0.99 2.96 -1.26 -5.04 118.68 117.53 1hrr s LEU 36 Ca 0.00 -0.64 -0.21 0.00 -0.22 0.00 0.00 54.13 53.06 1hrr s LEU 36 Cb 0.00 1.53 -0.07 0.00 0.50 0.00 0.00 46.19 48.15 1hrr s LEU 36 CO 0.00 -0.90 1.14 -2.16 -1.32 0.00 0.00 176.35 173.11 1hrr s PRO 37 N -3.90 3.58 0.23 0.98 0.04 -1.26 -4.78 135.00 129.89 1hrr s PRO 37 Ca 0.11 1.68 -0.06 0.00 0.04 0.00 0.00 61.00 62.77 1hrr s PRO 37 Cb 0.02 -2.21 0.38 0.00 0.04 0.00 0.00 34.50 32.74 1hrr s PRO 37 CO -0.05 -0.67 1.76 -1.00 0.04 0.00 0.00 177.00 177.08 1hrr h PRO 38 N 1.65 0.53 0.00 0.56 0.13 -1.90 -0.43 132.00 132.54 1hrr h PRO 38 Ca -0.50 -0.03 -0.03 0.00 -0.87 0.00 0.00 66.00 64.57 1hrr h PRO 38 Cb 1.25 -0.12 -0.00 0.00 0.13 0.00 0.00 31.00 32.26 1hrr h PRO 38 CO 0.59 0.35 -0.14 0.93 -0.23 0.00 0.00 178.00 179.50 1hrr h GLU 39 N 0.54 0.00 0.00 0.86 4.39 -1.92 0.24 114.58 118.70 1hrr h GLU 39 Ca 0.38 0.00 -0.03 0.00 0.34 0.00 0.00 59.36 60.04 1hrr h GLU 39 Cb 0.47 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.11 1hrr h GLU 39 CO -0.32 0.14 -0.15 1.49 -1.16 0.00 0.00 179.01 179.01 1hrr h GLU 40 N 0.00 0.00 -6.26 2.33 4.22 -1.43 -3.44 114.58 110.00 1hrr h GLU 40 Ca -0.00 0.00 -0.57 0.00 0.08 0.00 0.00 59.36 58.87 1hrr h GLU 40 Cb 0.36 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.59 1hrr h GLU 40 CO 0.02 0.15 1.21 -0.65 -2.18 0.00 0.00 179.01 177.56 1hrr s GLN 41 N -3.43 3.63 -0.19 1.92 -0.21 0.85 -4.87 119.66 117.36 1hrr s GLN 41 Ca 0.03 1.69 -0.27 0.00 0.02 0.00 0.00 55.36 56.82 1hrr s GLN 41 Cb 0.08 -4.12 0.08 0.00 1.00 0.00 0.00 33.01 30.05 1hrr s GLN 41 CO 0.64 -1.51 0.74 -3.38 -2.12 0.00 0.00 175.29 169.66 1hrr s HIS 42 N 5.91 -0.71 0.38 0.91 -3.43 -1.26 -4.71 115.29 112.38 1hrr s HIS 42 Ca 0.77 1.57 0.26 0.00 -0.80 0.00 0.00 55.06 56.86 1hrr s HIS 42 Cb -0.26 0.33 1.33 0.00 -1.43 0.00 0.00 32.58 32.55 1hrr s HIS 42 CO 0.32 -0.45 1.45 0.00 -2.00 0.00 0.00 174.74 174.07 1hrr n ALA 44 N -2.44 -0.10 -1.08 0.00 0.00 0.02 -0.68 120.51 116.22 1hrr n ALA 44 Ca 0.36 0.79 -0.07 0.00 0.00 0.00 0.00 53.44 54.52 1hrr n ALA 44 Cb 1.35 -0.35 0.29 0.00 0.00 0.00 0.00 19.45 20.74 1hrr n ALA 44 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1hrr n ASN 45 N -5.17 4.61 -4.86 0.00 0.23 0.82 -4.94 115.26 105.95 1hrr n ASN 45 Ca 0.08 -3.28 -0.35 0.00 -0.53 0.00 0.00 54.58 50.50 1hrr n ASN 45 Cb 0.32 -0.74 -0.05 0.00 -2.08 0.00 0.00 39.78 37.22 1hrr n ASN 45 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1hrr h GLN 47 N 3.66 0.68 -2.46 0.00 5.75 -0.40 -3.37 115.11 118.98 1hrr h GLN 47 Ca -0.49 -0.51 -0.47 0.00 -0.15 0.00 0.00 58.65 57.03 1hrr h GLN 47 Cb 1.19 0.09 -0.05 0.00 1.07 0.00 0.00 27.48 29.79 1hrr h GLN 47 CO 0.66 1.13 1.65 1.19 -2.65 0.00 0.00 178.83 180.81 1hrr n PHE 48 N -4.11 1.39 -4.33 3.99 3.72 -1.26 -4.87 117.46 111.99 1hrr n PHE 48 Ca -0.07 -2.31 -0.22 0.00 -0.05 0.00 0.00 57.45 54.80 1hrr n PHE 48 Cb 0.64 -1.95 -0.11 0.00 -0.94 0.00 0.00 39.48 37.11 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 0.93 1.26 -0.19 -1.08 1.75 -1.26 -0.59 119.30 120.12 1hrr s MET 49 Ca 0.66 -1.39 -0.05 0.00 -1.25 0.00 0.00 55.69 53.66 1hrr s MET 49 Cb 0.26 -1.31 0.07 0.00 2.84 0.00 0.00 34.83 36.69 1hrr s MET 49 CO -0.06 0.27 0.13 -0.65 -0.65 0.00 0.00 175.02 174.06 1hrr s GLN 50 N -2.77 0.10 0.06 4.11 -0.21 0.63 -4.69 119.66 116.90 1hrr s GLN 50 Ca 0.15 -0.06 0.14 0.00 0.02 0.00 0.00 55.36 55.61 1hrr s GLN 50 Cb -0.06 -1.62 -0.15 0.00 1.00 0.00 0.00 33.01 32.19 1hrr s GLN 50 CO 0.06 -0.70 0.91 0.00 -2.12 0.00 0.00 175.29 173.44 1hrr h ALA 51 N 8.39 0.66 0.00 6.09 0.00 -1.97 0.12 119.26 132.55 1hrr h ALA 51 Ca -0.16 -1.00 0.00 0.00 0.00 0.00 0.00 54.91 53.75 1hrr h ALA 51 Cb 1.14 0.24 0.00 0.00 0.00 0.00 0.00 17.79 19.17 1hrr h ALA 51 CO 0.30 1.14 0.00 0.38 0.00 0.00 0.00 179.25 181.07 1hrr h ASP 52 N 0.00 0.00 -1.60 0.00 2.03 -1.96 -3.46 116.42 111.44 1hrr h ASP 52 Ca -0.16 0.00 -0.70 0.00 -0.73 0.00 0.00 57.03 55.44 1hrr h ASP 52 Cb 1.72 0.00 0.01 0.00 -0.83 0.00 0.00 39.33 40.23 1hrr h ASP 52 CO 0.07 0.00 1.02 0.00 -1.03 0.00 0.00 179.24 179.30 1hrr n ALA 53 N -1.98 0.22 -1.66 4.15 0.00 -1.24 -4.84 120.51 115.16 1hrr n ALA 53 Ca -0.01 0.31 -0.50 0.00 0.00 0.00 0.00 53.44 53.24 1hrr n ALA 53 Cb 0.16 -2.33 -0.05 0.00 0.00 0.00 0.00 19.45 17.23 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 6.24 0.35 0.00 0.00 0.00 -1.26 -0.76 120.51 125.08 1hrr n ALA 54 Ca 0.28 0.41 0.00 0.00 0.00 0.00 0.00 53.44 54.12 1hrr n ALA 54 Cb 0.18 -2.30 0.00 0.00 0.00 0.00 0.00 19.45 17.33 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 3.62 0.56 3.63 0.00 0.00 -1.26 -5.03 105.19 106.71 1hrr n GLY 55 Ca 0.21 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.78 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 -1.81 0.37 -2.59 4.61 0.00 0.06 -4.96 120.51 116.19 1hrr n ALA 56 Ca 0.00 0.41 0.00 0.00 0.00 0.00 0.00 53.44 53.85 1hrr n ALA 56 Cb 0.00 -2.15 0.00 0.00 0.00 0.00 0.00 19.45 17.30 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 1.09 0.00 0.00 0.00 -2.24 0.25 -4.97 114.28 108.41 1hrr n THR 57 Ca 0.11 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.89 1hrr n THR 57 Cb 0.31 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.54 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 0.10 3.42 5.68 -1.26 -4.42 116.55 120.07 1hrr n ASP 58 Ca 0.00 0.51 0.12 0.00 -0.50 0.00 0.00 54.79 54.92 1hrr n ASP 58 Cb 0.00 -0.25 0.12 0.00 -1.14 0.00 0.00 41.12 39.84 1hrr n ASP 58 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 1hrr h GLU 59 N 0.00 0.00 -5.48 0.11 5.08 -1.96 -3.47 114.58 108.86 1hrr h GLU 59 Ca 0.00 0.00 -0.64 0.00 -1.00 0.00 0.00 59.36 57.72 1hrr h GLU 59 Cb 0.00 0.00 -0.16 0.00 0.50 0.00 0.00 28.75 29.09 1hrr h GLU 59 CO 0.00 0.00 -0.60 -1.58 -1.00 0.00 0.00 179.01 175.83 1hrr s TRP 60 N -3.24 3.20 0.29 4.33 0.52 -1.26 -0.97 118.94 121.80 1hrr s TRP 60 Ca 0.04 0.05 0.02 0.00 0.02 0.00 0.00 56.10 56.23 1hrr s TRP 60 Cb 0.11 -1.97 -0.04 0.00 -1.15 0.00 0.00 33.47 30.42 1hrr s TRP 60 CO 0.73 0.23 0.14 0.15 0.02 0.00 0.00 176.95 178.23 1hrr s LYS 61 N -0.04 1.53 0.27 4.98 3.01 0.25 -0.58 119.74 129.15 1hrr s LYS 61 Ca 0.05 -1.86 -0.10 0.00 -1.01 0.00 0.00 55.97 53.04 1hrr s LYS 61 Cb -0.12 -0.11 -0.07 0.00 -1.01 0.00 0.00 37.83 36.52 1hrr s LYS 61 CO 0.02 -0.41 0.60 0.20 0.51 0.00 0.00 175.35 176.26 1hrr s GLY 62 N -3.35 2.22 -0.10 -3.33 0.00 0.40 0.02 107.32 103.18 1hrr s GLY 62 Ca 0.36 -0.24 0.02 0.00 0.00 0.00 0.00 44.72 44.86 1hrr s GLY 62 CO 0.16 -0.09 -0.16 0.00 0.00 0.00 0.00 173.10 173.01 1hrr h GLN 64 N 6.38 0.62 -0.41 0.00 4.20 -1.13 0.30 115.11 125.08 1hrr h GLN 64 Ca -0.29 -0.04 0.00 0.00 0.06 0.00 0.00 58.65 58.38 1hrr h GLN 64 Cb 1.20 -0.14 0.00 0.00 0.30 0.00 0.00 27.48 28.84 1hrr h GLN 64 CO 0.52 0.41 0.00 1.28 -0.67 0.00 0.00 178.83 180.37 1hrr n LEU 65 N -4.47 1.75 -3.38 1.46 4.77 -1.26 -4.59 117.00 111.27 1hrr n LEU 65 Ca 0.09 -0.88 -0.26 0.00 -0.03 0.00 0.00 56.01 54.93 1hrr n LEU 65 Cb 0.21 -0.27 -0.09 0.00 -2.33 0.00 0.00 43.42 40.94 1hrr n LEU 65 CO 0.34 0.37 -0.22 0.33 -1.33 0.00 0.00 177.39 176.88 1hrr n PHE 66 N 0.28 0.46 -1.74 -1.77 -0.00 0.10 -5.12 117.46 109.66 1hrr n PHE 66 Ca 0.09 -3.65 -0.38 0.00 -0.00 0.00 0.00 57.45 53.52 1hrr n PHE 66 Cb 0.31 -0.20 0.06 0.00 -0.00 0.00 0.00 39.48 39.65 1hrr n PHE 66 CO 0.00 0.00 0.00 -2.14 -0.00 0.00 0.00 176.76 174.62 1hrr s PRO 67 N -0.98 2.75 0.00 -7.13 0.02 -1.26 -3.84 135.00 124.56 1hrr s PRO 67 Ca 0.34 2.15 0.00 0.00 0.02 0.00 0.00 61.00 63.51 1hrr s PRO 67 Cb 0.10 -2.00 0.00 0.00 0.02 0.00 0.00 34.50 32.62 1hrr s PRO 67 CO -0.13 -1.47 0.00 0.41 -0.33 0.00 0.00 177.00 175.48 1hrr n GLY 68 N 0.85 1.30 3.96 0.52 0.00 -1.26 -4.90 105.19 105.66 1hrr n GLY 68 Ca 0.14 -0.02 -0.24 0.00 0.00 0.00 0.00 46.02 45.89 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 1.91 -0.09 1.61 1.02 -1.25 -4.89 119.74 118.06 1hrr s LYS 69 Ca 0.00 -0.69 0.03 0.00 0.02 0.00 0.00 55.97 55.33 1hrr s LYS 69 Cb 0.00 -2.26 0.01 0.00 -0.52 0.00 0.00 37.83 35.06 1hrr s LYS 69 CO 0.00 -1.33 -0.18 -0.51 -0.92 0.00 0.00 175.35 172.41 1hrr s LEU 70 N -5.18 1.87 0.66 3.17 1.43 0.17 -4.70 118.68 116.11 1hrr s LEU 70 Ca 0.63 -0.44 -0.11 0.00 -1.03 0.00 0.00 54.13 53.18 1hrr s LEU 70 Cb -0.08 -1.15 -0.02 0.00 0.03 0.00 0.00 46.19 44.98 1hrr s LEU 70 CO 0.44 0.09 1.06 0.27 0.23 0.00 0.00 176.35 178.44 1hrr s ILE 71 N 0.57 4.21 -0.11 -0.59 -4.36 0.10 -0.13 121.20 120.89 1hrr s ILE 71 Ca -0.15 0.72 -0.16 0.00 -0.26 0.00 0.00 60.65 60.80 1hrr s ILE 71 Cb -0.17 -3.68 -0.05 0.00 1.25 0.00 0.00 42.46 39.81 1hrr s ILE 71 CO 0.05 -0.94 0.39 0.21 0.24 0.00 0.00 174.94 174.89 1hrr s ASN 72 N -4.21 6.61 0.44 4.36 3.84 -1.26 -0.59 114.94 124.13 1hrr s ASN 72 Ca 0.56 0.72 0.22 0.00 0.21 0.00 0.00 52.86 54.58 1hrr s ASN 72 Cb -0.11 -2.24 1.21 0.00 -0.55 0.00 0.00 41.25 39.56 1hrr s ASN 72 CO 0.53 0.10 1.82 -0.37 -2.79 0.00 0.00 177.10 176.39 1hrr h VAL 73 N 4.51 0.56 0.00 -5.21 -1.51 -1.42 0.00 116.25 113.19 1hrr h VAL 73 Ca -0.43 -0.10 0.00 0.00 -1.23 0.00 0.00 66.70 64.94 1hrr h VAL 73 Cb 1.18 0.24 0.00 0.00 -2.13 0.00 0.00 31.29 30.58 1hrr h VAL 73 CO 0.73 0.05 0.00 0.59 -1.23 0.00 0.00 177.57 177.71 1hrr n ASN 74 N -4.49 0.09 0.00 4.19 3.02 -1.26 -0.80 115.26 116.01 1hrr n ASN 74 Ca 0.23 0.53 0.00 0.00 -0.03 0.00 0.00 54.58 55.30 1hrr n ASN 74 Cb 0.88 -0.54 0.00 0.00 -0.61 0.00 0.00 39.78 39.51 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 -0.34 0.21 3.83 7.41 0.00 -0.01 -4.21 105.19 112.08 1hrr n GLY 75 Ca 0.02 -1.01 0.02 0.00 0.00 0.00 0.00 46.02 45.06 1hrr n GLY 75 CO 0.00 0.00 0.00 0.86 0.00 0.00 0.00 173.32 174.18 1hrr s TRP 76 N 0.00 0.00 0.22 1.61 -0.00 -1.24 -3.41 118.94 116.12 1hrr s TRP 76 Ca 0.00 -0.10 -0.23 0.00 -0.00 0.00 0.00 56.10 55.77 1hrr s TRP 76 Cb 0.00 0.55 0.04 0.00 -0.00 0.00 0.00 33.47 34.06 1hrr s TRP 76 CO 0.00 -0.25 0.85 0.00 -0.00 0.00 0.00 176.95 177.55 1hrr h ALA 78 N 2.00 1.95 -0.00 0.00 0.00 -0.95 0.33 119.26 122.59 1hrr h ALA 78 Ca -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.68 1hrr h ALA 78 Cb 1.24 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.05 1hrr h ALA 78 CO 0.25 -0.32 -0.03 0.43 0.00 0.00 0.00 179.25 179.59 1hrr n SER 79 N -3.99 0.23 -4.62 0.00 7.64 -1.26 -4.96 113.62 106.67 1hrr n SER 79 Ca 0.02 -0.70 -0.58 0.00 1.01 0.00 0.00 58.87 58.62 1hrr n SER 79 Cb 0.35 -0.10 -0.07 0.00 -1.01 0.00 0.00 64.21 63.37 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 -0.97 1.41 -3.71 1.43 -0.00 0.10 -4.96 117.44 110.74 1hrr n TRP 80 Ca 0.19 0.83 -0.19 0.00 -0.00 0.00 0.00 57.50 58.33 1hrr n TRP 80 Cb 0.21 -2.27 -0.17 0.00 -0.00 0.00 0.00 31.31 29.07 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 1.40 -0.06 -0.06 5.87 2.01 -1.26 -4.98 115.64 118.55 1hrr s THR 81 Ca 0.93 0.35 -0.35 0.00 0.31 0.00 0.00 61.69 62.92 1hrr s THR 81 Cb -1.16 -0.16 -0.13 0.00 0.01 0.00 0.00 72.50 71.05 1hrr s THR 81 CO 0.60 0.16 1.77 -0.11 -0.69 0.00 0.00 174.62 176.35 1hrr n LEU 82 N 4.98 3.11 -4.58 4.42 0.00 -1.26 0.27 117.00 123.94 1hrr n LEU 82 Ca -0.10 1.02 -0.48 0.00 0.00 0.00 0.00 56.01 56.45 1hrr n LEU 82 Cb 0.50 -1.34 -0.05 0.00 0.00 0.00 0.00 43.42 42.53 1hrr n LEU 82 CO 0.11 -0.21 1.69 1.17 0.00 0.00 0.00 177.39 180.15 1hrr n LYS 83 N 5.58 1.78 -3.70 1.96 4.81 0.45 -4.41 118.16 124.63 1hrr n LYS 83 Ca 0.22 0.57 -0.28 0.00 -0.87 0.00 0.00 58.31 57.95 1hrr n LYS 83 Cb 0.26 -2.76 -0.10 0.00 0.02 0.00 0.00 35.03 32.45 1hrr n LYS 83 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1hrr n ALA 84 N 9.11 3.71 0.00 3.14 0.00 -1.26 -4.91 120.51 130.29 1hrr n ALA 84 Ca 0.31 -4.64 0.00 0.00 0.00 0.00 0.00 53.44 49.11 1hrr n ALA 84 Cb 0.32 -1.02 0.00 0.00 0.00 0.00 0.00 19.45 18.74 1hrr n ALA 84 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91