#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 3.59 0.75 -0.43 0.00 -1.26 -4.77 121.76 119.63 1hrr s ALA 2 Ca 0.00 0.34 -0.11 0.00 0.00 0.00 0.00 51.96 52.19 1hrr s ALA 2 Cb 0.00 -3.53 0.04 0.00 0.00 0.00 0.00 23.12 19.62 1hrr s ALA 2 CO 0.00 -0.94 1.08 -1.25 0.00 0.00 0.00 175.76 174.65 1hrr s PRO 3 N 2.86 2.51 0.18 0.00 0.04 -1.26 -4.96 135.00 134.37 1hrr s PRO 3 Ca 0.49 0.98 -0.14 0.00 0.04 0.00 0.00 61.00 62.37 1hrr s PRO 3 Cb -0.18 -1.94 0.11 0.00 0.04 0.00 0.00 34.50 32.53 1hrr s PRO 3 CO 0.13 -1.41 1.80 0.00 0.04 0.00 0.00 177.00 177.55 1hrr h ALA 4 N -0.95 0.63 -0.20 8.56 0.00 -1.99 -2.26 119.26 123.06 1hrr h ALA 4 Ca -0.44 0.01 -0.13 0.00 0.00 0.00 0.00 54.91 54.34 1hrr h ALA 4 Cb 1.23 -0.10 -0.06 0.00 0.00 0.00 0.00 17.79 18.86 1hrr h ALA 4 CO 0.55 -0.05 0.17 0.27 0.00 0.00 0.00 179.25 180.18 1hrr n ASN 5 N -4.85 5.56 -4.77 0.00 6.94 -1.26 -4.92 115.26 111.97 1hrr n ASN 5 Ca 0.04 -2.65 -0.39 0.00 -0.02 0.00 0.00 54.58 51.56 1hrr n ASN 5 Cb 0.10 -1.05 -0.02 0.00 -2.36 0.00 0.00 39.78 36.46 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 -0.74 3.19 -0.39 -2.53 0.00 -0.85 0.24 121.76 120.68 1hrr s ALA 6 Ca 0.13 1.02 -0.29 0.00 0.00 0.00 0.00 51.96 52.82 1hrr s ALA 6 Cb 0.10 -3.40 0.01 0.00 0.00 0.00 0.00 23.12 19.83 1hrr s ALA 6 CO 0.00 -0.57 1.36 0.08 0.00 0.00 0.00 175.76 176.63 1hrr s VAL 7 N -1.37 3.99 0.41 0.00 1.01 0.72 -4.73 120.40 120.44 1hrr s VAL 7 Ca 0.56 1.04 -0.23 0.00 0.00 0.00 0.00 61.98 63.36 1hrr s VAL 7 Cb -0.32 -4.23 -0.10 0.00 0.00 0.00 0.00 36.38 31.73 1hrr s VAL 7 CO 0.41 -0.72 1.00 0.00 0.00 0.00 0.00 175.10 175.79 1hrr s ALA 8 N 5.07 3.05 0.31 5.51 0.00 -1.26 -4.78 121.76 129.65 1hrr s ALA 8 Ca 0.59 0.56 0.07 0.00 0.00 0.00 0.00 51.96 53.17 1hrr s ALA 8 Cb -0.14 -3.21 0.84 0.00 0.00 0.00 0.00 23.12 20.61 1hrr s ALA 8 CO 0.30 -0.06 1.67 0.00 0.00 0.00 0.00 175.76 177.68 1hrr h ALA 9 N 2.24 1.56 -0.49 0.00 0.00 -1.96 -0.23 119.26 120.39 1hrr h ALA 9 Ca -0.48 0.19 0.00 0.00 0.00 0.00 0.00 54.91 54.61 1hrr h ALA 9 Cb 1.20 0.19 0.00 0.00 0.00 0.00 0.00 17.79 19.18 1hrr h ALA 9 CO 0.62 -0.44 0.00 -0.40 0.00 0.00 0.00 179.25 179.03 1hrr n ASP 10 N -5.09 4.05 -4.70 0.00 5.75 -1.26 -4.32 116.55 110.99 1hrr n ASP 10 Ca 0.25 -2.46 -0.37 0.00 -0.01 0.00 0.00 54.79 52.20 1hrr n ASP 10 Cb 0.76 -0.55 0.07 0.00 -1.03 0.00 0.00 41.12 40.37 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 0.72 1.69 -0.18 -1.12 -0.08 -0.10 -4.82 116.55 112.66 1hrr n ASP 11 Ca 0.20 0.81 -0.10 0.00 -1.51 0.00 0.00 54.79 54.20 1hrr n ASP 11 Cb 0.80 -1.51 0.01 0.00 2.34 0.00 0.00 41.12 42.76 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 0.47 0.71 -0.48 -1.67 0.00 -1.92 0.79 119.26 117.16 1hrr h ALA 12 Ca -0.50 -0.29 -0.00 0.00 0.00 0.00 0.00 54.91 54.11 1hrr h ALA 12 Cb 1.35 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.92 1hrr h ALA 12 CO 0.52 0.53 0.29 1.15 0.00 0.00 0.00 179.25 181.75 1hrr h THR 13 N 0.81 1.15 -0.31 0.00 2.02 -1.95 -0.69 112.91 113.94 1hrr h THR 13 Ca 0.15 -0.34 0.01 0.00 0.77 0.00 0.00 66.41 67.00 1hrr h THR 13 Cb 0.53 0.51 -0.02 0.00 -1.74 0.00 0.00 68.15 67.42 1hrr h THR 13 CO 0.03 0.15 0.17 0.00 0.37 0.00 0.00 175.52 176.24 1hrr h ALA 14 N 1.14 0.38 -0.05 6.16 0.00 -1.64 -0.06 119.26 125.18 1hrr h ALA 14 Ca 0.17 -0.00 0.03 0.00 0.00 0.00 0.00 54.91 55.11 1hrr h ALA 14 Cb -0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 1hrr h ALA 14 CO -0.03 -0.20 -0.15 0.82 0.00 0.00 0.00 179.25 179.69 1hrr h ILE 15 N 0.35 0.61 -0.99 0.00 2.04 -0.60 0.57 117.51 119.50 1hrr h ILE 15 Ca 0.12 0.00 0.14 0.00 1.00 0.00 0.00 64.86 66.12 1hrr h ILE 15 Cb 0.01 0.61 -0.09 0.00 -0.74 0.00 0.00 36.82 36.62 1hrr h ILE 15 CO -0.07 0.00 0.62 0.00 0.00 0.00 0.00 178.15 178.70 1hrr h ALA 16 N 0.76 1.62 -0.00 1.87 0.00 -0.65 -1.53 119.26 121.33 1hrr h ALA 16 Ca 0.07 0.03 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1hrr h ALA 16 Cb 0.32 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1hrr h ALA 16 CO -0.19 0.10 -0.32 1.28 0.00 0.00 0.00 179.25 180.12 1hrr n LEU 17 N -4.64 0.75 -3.87 0.00 4.77 -0.08 -4.94 117.00 108.99 1hrr n LEU 17 Ca 0.20 -0.12 -0.29 0.00 -0.03 0.00 0.00 56.01 55.77 1hrr n LEU 17 Cb 0.43 -0.19 0.03 0.00 -2.33 0.00 0.00 43.42 41.37 1hrr n LEU 17 CO 0.26 0.15 0.12 0.29 -1.33 0.00 0.00 177.39 176.88 1hrr n LYS 18 N -1.01 -5.77 -2.52 3.23 4.76 0.18 -0.54 118.16 116.48 1hrr n LYS 18 Ca 0.10 0.62 -0.35 0.00 -2.87 0.00 0.00 58.31 55.81 1hrr n LYS 18 Cb 0.34 -5.52 -0.03 0.00 -1.84 0.00 0.00 35.03 27.97 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 -3.32 3.07 -0.22 2.13 6.14 0.17 -4.30 117.35 121.03 1hrr s TYR 19 Ca 0.62 1.60 -0.04 0.00 0.64 0.00 0.00 57.07 59.89 1hrr s TYR 19 Cb -0.31 -3.11 0.11 0.00 0.42 0.00 0.00 41.96 39.07 1hrr s TYR 19 CO 0.82 -0.82 0.35 1.21 0.64 0.00 0.00 175.55 177.76 1hrr s ASN 20 N -1.79 0.29 0.14 4.32 2.47 -1.05 -4.73 114.94 114.59 1hrr s ASN 20 Ca 0.64 0.36 -0.06 0.00 0.42 0.00 0.00 52.86 54.23 1hrr s ASN 20 Cb -0.19 1.03 0.21 0.00 -1.45 0.00 0.00 41.25 40.85 1hrr s ASN 20 CO 0.23 -0.28 0.83 0.00 -3.72 0.00 0.00 177.10 174.16 1hrr n GLN 21 N 5.36 -0.07 -2.76 0.43 6.02 -1.26 -3.03 117.38 122.07 1hrr n GLN 21 Ca -0.05 0.83 -0.43 0.00 -0.01 0.00 0.00 57.00 57.34 1hrr n GLN 21 Cb 0.50 -1.23 -0.03 0.00 1.02 0.00 0.00 30.24 30.50 1hrr n GLN 21 CO 0.00 0.00 0.00 0.16 -1.01 0.00 0.00 177.06 176.21 1hrr s ASP 22 N -5.15 6.51 0.31 1.08 1.47 -1.26 -0.32 116.67 119.31 1hrr s ASP 22 Ca -0.08 -1.64 0.06 0.00 1.18 0.00 0.00 52.55 52.07 1hrr s ASP 22 Cb 0.13 -2.48 0.84 0.00 -0.34 0.00 0.00 42.92 41.08 1hrr s ASP 22 CO 0.40 -1.31 1.62 0.00 0.68 0.00 0.00 175.17 176.56 1hrr h ALA 23 N 9.34 1.43 -0.89 2.11 0.00 -1.47 -0.97 119.26 128.80 1hrr h ALA 23 Ca 0.11 0.26 0.14 0.00 0.00 0.00 0.00 54.91 55.42 1hrr h ALA 23 Cb 1.02 0.38 -0.15 0.00 0.00 0.00 0.00 17.79 19.04 1hrr h ALA 23 CO 1.25 -0.57 -0.38 1.79 0.00 0.00 0.00 179.25 181.34 1hrr h THR 24 N 0.14 0.04 -0.87 0.00 1.35 -1.89 -0.37 112.91 111.31 1hrr h THR 24 Ca 0.62 0.00 -0.60 0.00 -0.55 0.00 0.00 66.41 65.88 1hrr h THR 24 Cb 1.35 0.04 -0.34 0.00 -1.73 0.00 0.00 68.15 67.47 1hrr h THR 24 CO -0.74 0.00 0.15 1.17 -0.25 0.00 0.00 175.52 175.85 1hrr n LYS 25 N -5.46 3.02 -2.18 4.72 4.81 -0.47 -4.89 118.16 117.72 1hrr n LYS 25 Ca 0.09 -3.64 -0.27 0.00 -0.87 0.00 0.00 58.31 53.62 1hrr n LYS 25 Cb 0.39 -2.26 0.12 0.00 0.02 0.00 0.00 35.03 33.30 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 -2.56 4.06 0.00 3.14 0.15 -0.15 -4.90 113.70 113.43 1hrr s SER 26 Ca 0.58 0.21 0.24 0.00 0.70 0.00 0.00 55.95 57.68 1hrr s SER 26 Cb 0.46 -0.56 1.13 0.00 -1.71 0.00 0.00 66.02 65.35 1hrr s SER 26 CO 0.01 -2.10 1.78 -0.62 1.20 0.00 0.00 173.24 173.51 1hrr n GLU 27 N -3.24 0.21 -0.26 5.44 1.02 -1.26 -4.29 120.64 118.26 1hrr n GLU 27 Ca 0.12 0.07 0.07 0.00 -0.02 0.00 0.00 57.16 57.41 1hrr n GLU 27 Cb 0.60 -1.50 0.19 0.00 -0.02 0.00 0.00 31.44 30.71 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 0.19 -0.65 3.49 0.11 -1.92 0.23 114.38 115.83 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 0.30 -0.04 -0.04 0.00 1.11 0.00 0.00 29.97 31.30 1hrr h ARG 28 CO 0.00 0.13 0.42 0.28 0.10 0.00 0.00 179.97 180.89 1hrr h VAL 29 N 0.20 1.12 -0.08 0.08 2.07 -1.87 0.33 116.25 118.10 1hrr h VAL 29 Ca 0.44 -0.28 -0.04 0.00 0.82 0.00 0.00 66.70 67.64 1hrr h VAL 29 Cb 0.79 0.22 -0.00 0.00 -1.52 0.00 0.00 31.29 30.78 1hrr h VAL 29 CO -0.59 0.15 -0.10 0.00 0.02 0.00 0.00 177.57 177.05 1hrr h ALA 30 N 1.26 0.12 -0.60 1.67 0.00 -0.99 -3.26 119.26 117.45 1hrr h ALA 30 Ca 0.25 -0.30 -0.09 0.00 0.00 0.00 0.00 54.91 54.77 1hrr h ALA 30 Cb -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1hrr h ALA 30 CO -0.08 -0.04 0.04 0.00 0.00 0.00 0.00 179.25 179.17 1hrr h ALA 31 N 0.55 0.92 -6.85 0.00 0.00 -0.61 -3.47 119.26 109.80 1hrr h ALA 31 Ca 0.01 -0.29 -0.57 0.00 0.00 0.00 0.00 54.91 54.06 1hrr h ALA 31 Cb 0.63 -0.23 -0.08 0.00 0.00 0.00 0.00 17.79 18.11 1hrr h ALA 31 CO 0.02 0.65 -0.97 0.00 0.00 0.00 0.00 179.25 178.95 1hrr n ALA 32 N -2.48 -2.30 -1.74 0.00 0.00 0.12 -4.88 120.51 109.24 1hrr n ALA 32 Ca 0.03 -0.44 -0.38 0.00 0.00 0.00 0.00 53.44 52.65 1hrr n ALA 32 Cb 0.32 -1.95 0.06 0.00 0.00 0.00 0.00 19.45 17.88 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 -4.70 1.37 -1.99 0.00 5.12 -1.26 -4.94 116.66 110.26 1hrr n ARG 33 Ca -0.22 0.52 -0.38 0.00 -1.93 0.00 0.00 57.85 55.84 1hrr n ARG 33 Cb 0.63 -2.56 0.02 0.00 -1.16 0.00 0.00 32.46 29.39 1hrr n ARG 33 CO 0.00 0.00 0.00 -1.25 -1.93 0.00 0.00 177.63 174.45 1hrr s PRO 34 N -3.18 3.50 0.00 5.56 0.04 -1.26 -4.41 135.00 135.24 1hrr s PRO 34 Ca 0.78 2.07 0.00 0.00 0.04 0.00 0.00 61.00 63.89 1hrr s PRO 34 Cb -0.39 -2.40 0.00 0.00 0.04 0.00 0.00 34.50 31.75 1hrr s PRO 34 CO 0.44 -0.85 0.00 0.41 0.04 0.00 0.00 177.00 177.04 1hrr n GLY 35 N 0.61 2.07 3.66 0.56 0.00 -1.26 -4.64 105.19 106.18 1hrr n GLY 35 Ca 0.08 -0.31 -0.09 0.00 0.00 0.00 0.00 46.02 45.71 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 0.11 0.53 0.99 2.96 -1.26 -5.04 118.68 116.96 1hrr s LEU 36 Ca 0.00 -0.75 -0.20 0.00 -0.22 0.00 0.00 54.13 52.96 1hrr s LEU 36 Cb 0.00 2.12 -0.07 0.00 0.50 0.00 0.00 46.19 48.74 1hrr s LEU 36 CO 0.00 -1.19 1.10 -2.16 -1.32 0.00 0.00 176.35 172.78 1hrr s PRO 37 N -3.96 3.50 0.26 0.98 0.04 -1.26 -4.85 135.00 129.70 1hrr s PRO 37 Ca 0.17 1.52 -0.03 0.00 0.04 0.00 0.00 61.00 62.69 1hrr s PRO 37 Cb -0.02 -2.04 0.41 0.00 0.04 0.00 0.00 34.50 32.89 1hrr s PRO 37 CO 0.06 -0.71 1.85 -1.00 0.04 0.00 0.00 177.00 177.24 1hrr h PRO 38 N 1.29 0.96 -0.01 0.56 0.13 -1.90 -0.39 132.00 132.65 1hrr h PRO 38 Ca -0.50 -0.06 0.00 0.00 -0.87 0.00 0.00 66.00 64.58 1hrr h PRO 38 Cb 1.25 -0.22 -0.00 0.00 0.13 0.00 0.00 31.00 32.16 1hrr h PRO 38 CO 0.58 0.64 0.01 0.93 -0.23 0.00 0.00 178.00 179.92 1hrr h GLU 39 N 0.99 0.00 -0.00 0.86 4.39 -1.92 0.14 114.58 119.04 1hrr h GLU 39 Ca 0.42 0.00 0.00 0.00 0.34 0.00 0.00 59.36 60.12 1hrr h GLU 39 Cb 0.27 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.92 1hrr h GLU 39 CO -0.21 0.00 -0.19 0.39 -1.16 0.00 0.00 179.01 177.85 1hrr n GLU 40 N -4.00 0.11 -2.90 2.33 1.02 -0.16 -4.85 120.64 112.20 1hrr n GLU 40 Ca -0.03 -0.04 -0.41 0.00 -0.02 0.00 0.00 57.16 56.66 1hrr n GLU 40 Cb 0.09 -1.50 -0.04 0.00 -0.02 0.00 0.00 31.44 29.97 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 -2.91 4.35 0.20 3.49 -0.21 0.48 -4.87 119.66 120.18 1hrr s GLN 41 Ca 0.16 1.03 -0.23 0.00 0.02 0.00 0.00 55.36 56.33 1hrr s GLN 41 Cb 0.19 -3.54 0.05 0.00 1.00 0.00 0.00 33.01 30.70 1hrr s GLN 41 CO 0.58 -0.23 0.82 -3.38 -2.12 0.00 0.00 175.29 170.96 1hrr s HIS 42 N 1.78 -0.20 0.33 0.91 -3.43 -1.26 -4.82 115.29 108.61 1hrr s HIS 42 Ca 0.39 -0.15 0.07 0.00 -0.80 0.00 0.00 55.06 54.58 1hrr s HIS 42 Cb -0.17 0.66 0.77 0.00 -1.43 0.00 0.00 32.58 32.41 1hrr s HIS 42 CO 0.15 -1.00 1.84 0.00 -2.00 0.00 0.00 174.74 173.73 1hrr h ALA 44 N 1.60 1.81 -0.41 0.00 0.00 -0.74 0.56 119.26 122.06 1hrr h ALA 44 Ca 0.49 0.26 -0.30 0.00 0.00 0.00 0.00 54.91 55.36 1hrr h ALA 44 Cb 0.75 0.35 -0.25 0.00 0.00 0.00 0.00 17.79 18.64 1hrr h ALA 44 CO -0.25 -0.73 -0.70 0.27 0.00 0.00 0.00 179.25 177.83 1hrr n ASN 45 N -5.26 3.39 -4.83 0.00 6.94 -0.40 -5.01 115.26 110.09 1hrr n ASN 45 Ca 0.32 -3.71 -0.37 0.00 -0.02 0.00 0.00 54.58 50.79 1hrr n ASN 45 Cb 1.04 -0.42 -0.06 0.00 -2.36 0.00 0.00 39.78 37.98 1hrr n ASN 45 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1hrr h GLN 47 N 4.27 0.00 -0.51 0.00 4.15 -0.66 -3.21 115.11 119.15 1hrr h GLN 47 Ca -0.50 0.00 -0.17 0.00 0.77 0.00 0.00 58.65 58.75 1hrr h GLN 47 Cb 1.21 0.00 -0.10 0.00 0.21 0.00 0.00 27.48 28.80 1hrr h GLN 47 CO 0.64 0.13 0.13 1.19 -1.93 0.00 0.00 178.83 178.98 1hrr n PHE 48 N -3.87 1.68 -1.85 3.99 3.72 -1.26 -4.92 117.46 114.94 1hrr n PHE 48 Ca -0.02 -1.29 -0.30 0.00 -0.05 0.00 0.00 57.45 55.78 1hrr n PHE 48 Cb 0.22 -0.55 0.04 0.00 -0.94 0.00 0.00 39.48 38.25 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 -3.06 2.97 -0.26 -1.08 1.75 -1.21 -0.36 119.30 118.04 1hrr s MET 49 Ca 0.49 0.55 -0.02 0.00 -1.25 0.00 0.00 55.69 55.45 1hrr s MET 49 Cb 0.41 -2.03 0.09 0.00 2.84 0.00 0.00 34.83 36.14 1hrr s MET 49 CO 0.08 -0.98 0.09 -0.65 -0.65 0.00 0.00 175.02 172.91 1hrr s GLN 50 N -5.30 0.52 0.14 4.11 -0.21 0.81 -4.61 119.66 115.13 1hrr s GLN 50 Ca 0.58 -0.69 0.04 0.00 0.02 0.00 0.00 55.36 55.31 1hrr s GLN 50 Cb -0.11 -1.79 -0.09 0.00 1.00 0.00 0.00 33.01 32.01 1hrr s GLN 50 CO 0.52 -0.88 1.33 0.00 -2.12 0.00 0.00 175.29 174.14 1hrr h ALA 51 N 8.24 0.43 0.00 6.09 0.00 -1.96 0.11 119.26 132.17 1hrr h ALA 51 Ca -0.16 -0.80 0.00 0.00 0.00 0.00 0.00 54.91 53.94 1hrr h ALA 51 Cb 1.05 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.74 1hrr h ALA 51 CO 0.42 1.04 0.00 -0.40 0.00 0.00 0.00 179.25 180.30 1hrr n ASP 52 N -3.54 0.54 -4.60 0.00 5.75 -1.26 -4.81 116.55 108.63 1hrr n ASP 52 Ca -0.03 0.65 -0.48 0.00 -0.01 0.00 0.00 54.79 54.92 1hrr n ASP 52 Cb 0.87 -0.76 -0.05 0.00 -1.03 0.00 0.00 41.12 40.15 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 -1.73 1.08 -1.66 2.12 0.00 -1.22 -4.86 120.51 114.24 1hrr n ALA 53 Ca 0.02 0.08 -0.51 0.00 0.00 0.00 0.00 53.44 53.03 1hrr n ALA 53 Cb 0.18 -2.59 -0.05 0.00 0.00 0.00 0.00 19.45 16.99 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 8.58 0.27 0.00 0.00 0.00 -1.26 -0.68 120.51 127.42 1hrr n ALA 54 Ca 0.30 0.41 0.00 0.00 0.00 0.00 0.00 53.44 54.15 1hrr n ALA 54 Cb 0.30 -2.29 0.00 0.00 0.00 0.00 0.00 19.45 17.46 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 3.61 2.61 3.61 0.00 0.00 -1.26 -5.04 105.19 108.73 1hrr n GLY 55 Ca 0.21 0.00 -0.45 0.00 0.00 0.00 0.00 46.02 45.77 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 -1.57 0.05 -2.60 4.61 0.00 0.14 -4.98 120.51 116.17 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 -2.10 0.00 0.00 0.00 0.00 0.00 19.45 17.35 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 0.89 0.00 0.00 0.00 -2.24 0.38 -4.97 114.28 108.34 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 0.30 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.53 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 0.13 3.42 5.68 -1.26 -4.38 116.55 120.14 1hrr n ASP 58 Ca 0.00 0.48 0.12 0.00 -0.50 0.00 0.00 54.79 54.89 1hrr n ASP 58 Cb 0.00 -0.18 0.14 0.00 -1.14 0.00 0.00 41.12 39.95 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 -5.53 0.11 5.08 -1.96 -3.46 114.58 108.81 1hrr h GLU 59 Ca 0.00 0.00 -0.65 0.00 -1.00 0.00 0.00 59.36 57.71 1hrr h GLU 59 Cb 0.00 0.00 -0.18 0.00 0.50 0.00 0.00 28.75 29.07 1hrr h GLU 59 CO 0.00 0.00 -0.63 -1.58 -1.00 0.00 0.00 179.01 175.80 1hrr s TRP 60 N -3.24 3.11 0.32 4.33 0.52 -1.26 -0.78 118.94 121.94 1hrr s TRP 60 Ca 0.05 -0.06 0.03 0.00 0.02 0.00 0.00 56.10 56.14 1hrr s TRP 60 Cb 0.09 -1.92 -0.06 0.00 -1.15 0.00 0.00 33.47 30.43 1hrr s TRP 60 CO 0.71 0.17 0.07 0.15 0.02 0.00 0.00 176.95 178.08 1hrr s LYS 61 N -0.06 1.64 0.51 4.98 3.01 0.29 -0.47 119.74 129.63 1hrr s LYS 61 Ca 0.03 -1.92 -0.04 0.00 -1.01 0.00 0.00 55.97 53.03 1hrr s LYS 61 Cb -0.13 -0.72 -0.01 0.00 -1.01 0.00 0.00 37.83 35.96 1hrr s LYS 61 CO 0.02 -0.24 0.80 0.20 0.51 0.00 0.00 175.35 176.63 1hrr s GLY 62 N -3.47 1.54 -0.02 -3.33 0.00 0.40 -0.07 107.32 102.37 1hrr s GLY 62 Ca 0.35 -0.70 0.03 0.00 0.00 0.00 0.00 44.72 44.40 1hrr s GLY 62 CO 0.15 -0.49 -0.09 0.00 0.00 0.00 0.00 173.10 172.67 1hrr h GLN 64 N 6.29 1.04 -0.02 0.00 4.20 -0.95 0.99 115.11 126.66 1hrr h GLN 64 Ca -0.33 -0.11 0.00 0.00 0.06 0.00 0.00 58.65 58.28 1hrr h GLN 64 Cb 1.17 -0.21 0.00 0.00 0.30 0.00 0.00 27.48 28.74 1hrr h GLN 64 CO 0.49 0.75 0.00 1.28 -0.67 0.00 0.00 178.83 180.68 1hrr n LEU 65 N -4.37 0.23 -3.24 1.46 7.99 -1.26 -4.50 117.00 113.31 1hrr n LEU 65 Ca 0.08 -0.10 -0.24 0.00 -0.01 0.00 0.00 56.01 55.74 1hrr n LEU 65 Cb 0.09 -0.01 -0.07 0.00 -0.11 0.00 0.00 43.42 43.31 1hrr n LEU 65 CO 0.38 0.05 -0.16 0.33 -1.51 0.00 0.00 177.39 176.47 1hrr n PHE 66 N -0.63 1.07 -1.96 -1.77 -0.00 0.34 -5.11 117.46 109.40 1hrr n PHE 66 Ca 0.14 -3.78 -0.34 0.00 -0.00 0.00 0.00 57.45 53.47 1hrr n PHE 66 Cb 0.10 -0.42 0.03 0.00 -0.00 0.00 0.00 39.48 39.18 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 -1.79 3.05 0.00 -7.13 0.04 -1.26 -3.85 135.00 124.07 1hrr s PRO 67 Ca 0.38 1.42 0.00 0.00 0.04 0.00 0.00 61.00 62.84 1hrr s PRO 67 Cb 0.19 -1.98 0.00 0.00 0.04 0.00 0.00 34.50 32.74 1hrr s PRO 67 CO -0.08 -1.05 0.00 0.41 0.04 0.00 0.00 177.00 176.32 1hrr n GLY 68 N -0.40 1.22 3.94 0.56 0.00 -1.26 -4.91 105.19 104.35 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 1.43 -0.04 1.61 -0.14 -1.25 -4.87 119.74 116.49 1hrr s LYS 69 Ca 0.00 -0.45 0.02 0.00 -1.36 0.00 0.00 55.97 54.18 1hrr s LYS 69 Cb 0.00 -2.05 0.01 0.00 -1.68 0.00 0.00 37.83 34.11 1hrr s LYS 69 CO 0.00 -1.80 -0.09 -0.51 -0.76 0.00 0.00 175.35 172.19 1hrr s LEU 70 N -5.52 1.70 0.41 3.17 1.43 0.14 -4.69 118.68 115.32 1hrr s LEU 70 Ca 0.67 -0.21 -0.00 0.00 -1.03 0.00 0.00 54.13 53.56 1hrr s LEU 70 Cb -0.07 -0.61 -0.02 0.00 0.03 0.00 0.00 46.19 45.53 1hrr s LEU 70 CO 0.48 0.05 0.63 0.27 0.23 0.00 0.00 176.35 178.01 1hrr s ILE 71 N 0.37 4.53 0.01 -0.59 -0.00 0.90 -0.20 121.20 126.21 1hrr s ILE 71 Ca -0.06 -0.43 -0.20 0.00 -0.00 0.00 0.00 60.65 59.96 1hrr s ILE 71 Cb -0.11 -3.67 -0.06 0.00 -0.00 0.00 0.00 42.46 38.63 1hrr s ILE 71 CO 0.01 -0.47 0.57 0.21 -0.00 0.00 0.00 174.94 175.26 1hrr s ASN 72 N -4.13 6.96 0.52 4.36 3.84 -1.26 -0.55 114.94 124.68 1hrr s ASN 72 Ca 0.45 1.14 0.30 0.00 0.21 0.00 0.00 52.86 54.96 1hrr s ASN 72 Cb -0.10 -2.35 1.43 0.00 -0.55 0.00 0.00 41.25 39.69 1hrr s ASN 72 CO 0.38 0.15 1.87 -0.37 -2.79 0.00 0.00 177.10 176.34 1hrr h VAL 73 N 4.01 0.54 0.00 -5.21 -1.51 -1.32 -2.71 116.25 110.05 1hrr h VAL 73 Ca -0.46 -0.02 0.00 0.00 -1.23 0.00 0.00 66.70 64.99 1hrr h VAL 73 Cb 1.20 0.48 0.00 0.00 -2.13 0.00 0.00 31.29 30.84 1hrr h VAL 73 CO 0.68 0.01 0.00 0.59 -1.23 0.00 0.00 177.57 177.62 1hrr n ASN 74 N -4.30 0.00 0.00 4.19 3.02 -1.26 -0.13 115.26 116.78 1hrr n ASN 74 Ca 0.20 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.75 1hrr n ASN 74 Cb 0.97 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 40.14 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 1.01 3.26 0.00 7.41 0.00 0.57 -0.89 105.19 116.55 1hrr n GLY 75 Ca 0.00 0.20 0.00 0.00 0.00 0.00 0.00 46.02 46.22 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 -4.19 1.61 -0.00 -1.26 -3.09 117.44 124.51 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 2.81 1.41 -0.94 0.00 0.00 -1.01 -0.16 119.26 121.36 1hrr h ALA 78 Ca -0.36 0.12 0.16 0.00 0.00 0.00 0.00 54.91 54.83 1hrr h ALA 78 Cb 1.19 0.06 -0.08 0.00 0.00 0.00 0.00 17.79 18.96 1hrr h ALA 78 CO 0.62 -0.21 0.60 0.77 0.00 0.00 0.00 179.25 181.02 1hrr h SER 79 N 0.53 0.71 0.00 0.00 0.02 -1.97 -3.43 113.55 109.40 1hrr h SER 79 Ca 0.53 0.05 0.00 0.00 -0.84 0.00 0.00 61.79 61.53 1hrr h SER 79 Cb 0.89 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 63.35 1hrr h SER 79 CO -0.45 0.33 0.00 1.87 -1.14 0.00 0.00 176.83 177.45 1hrr n TRP 80 N -4.61 0.00 -0.49 3.45 -0.00 -0.08 -4.96 117.44 110.76 1hrr n TRP 80 Ca 0.19 0.00 0.00 0.00 -0.00 0.00 0.00 57.50 57.69 1hrr n TRP 80 Cb 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 31.31 31.81 1hrr n TRP 80 CO 0.00 0.00 0.00 2.41 -0.00 0.00 0.00 177.69 180.10 1hrr n THR 81 N 0.00 -2.56 -1.71 5.87 -1.04 -1.26 -4.00 114.28 109.58 1hrr n THR 81 Ca 0.00 0.32 -0.43 0.00 -2.04 0.00 0.00 64.05 61.90 1hrr n THR 81 Cb 0.00 -1.95 -0.03 0.00 -1.82 0.00 0.00 70.33 66.53 1hrr n THR 81 CO 0.00 0.00 0.00 -0.11 -0.64 0.00 0.00 175.07 174.32 1hrr n LEU 82 N -0.02 3.78 -4.54 -4.42 0.00 -1.26 -0.13 117.00 110.41 1hrr n LEU 82 Ca 0.00 1.10 -0.37 0.00 0.00 0.00 0.00 56.01 56.73 1hrr n LEU 82 Cb 0.00 -1.53 -0.05 0.00 0.00 0.00 0.00 43.42 41.84 1hrr n LEU 82 CO 0.00 -0.01 2.06 1.17 0.00 0.00 0.00 177.39 180.61 1hrr n LYS 83 N 3.17 0.85 -1.23 1.96 4.81 0.10 -4.16 118.16 123.66 1hrr n LYS 83 Ca 0.14 0.00 -0.36 0.00 -0.87 0.00 0.00 58.31 57.22 1hrr n LYS 83 Cb 0.33 -3.06 -0.02 0.00 0.02 0.00 0.00 35.03 32.30 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 14.79 5.55 0.00 3.14 0.00 -1.26 -4.92 120.51 137.81 1hrr n ALA 84 Ca 0.43 -3.16 0.00 0.00 0.00 0.00 0.00 53.44 50.70 1hrr n ALA 84 Cb 0.44 -3.36 0.00 0.00 0.00 0.00 0.00 19.45 16.53 1hrr n ALA 84 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91