#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ddi n ALA 2 N 0.00 0.00 0.18 -1.84 0.00 -1.26 -3.87 120.51 113.72 2ddi n ALA 2 Ca 0.00 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.62 2ddi n ALA 2 Cb 0.00 0.00 0.75 0.00 0.00 0.00 0.00 19.45 20.20 2ddi n ALA 2 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 2ddi h GLU 3 N 0.00 0.00 -5.95 0.00 3.07 -1.97 -3.36 114.58 106.37 2ddi h GLU 3 Ca 0.00 0.00 -0.68 0.00 -0.50 0.00 0.00 59.36 58.18 2ddi h GLU 3 Cb 0.00 0.00 -0.27 0.00 -0.84 0.00 0.00 28.75 27.64 2ddi h GLU 3 CO 0.00 0.00 -0.80 0.00 -1.40 0.00 0.00 179.01 176.81 2ddi s ALA 4 N -4.42 2.50 0.03 3.43 0.00 -1.26 -5.08 121.76 116.95 2ddi s ALA 4 Ca -0.04 -0.98 -0.11 0.00 0.00 0.00 0.00 51.96 50.83 2ddi s ALA 4 Cb 0.13 -0.94 -0.05 0.00 0.00 0.00 0.00 23.12 22.25 2ddi s ALA 4 CO 0.44 0.43 1.17 0.93 0.00 0.00 0.00 175.76 178.73 2ddi h GLU 5 N 5.94 -0.28 -5.63 0.00 5.08 -1.97 -3.30 114.58 114.42 2ddi h GLU 5 Ca -0.36 0.02 -0.63 0.00 -1.00 0.00 0.00 59.36 57.39 2ddi h GLU 5 Cb 1.18 0.06 -0.13 0.00 0.50 0.00 0.00 28.75 30.36 2ddi h GLU 5 CO 0.51 -0.19 1.01 0.12 -1.00 0.00 0.00 179.01 179.45 2ddi s PHE 6 N -3.88 2.73 -0.00 4.33 5.36 -1.26 -3.85 117.98 121.40 2ddi s PHE 6 Ca -0.05 -0.86 -0.29 0.00 -0.96 0.00 0.00 56.93 54.77 2ddi s PHE 6 Cb 0.01 -4.46 0.07 0.00 -0.34 0.00 0.00 43.02 38.31 2ddi s PHE 6 CO 0.19 -1.74 0.67 0.99 -1.46 0.00 0.00 175.22 173.87 2ddi s THR 7 N 4.11 0.00 0.48 0.12 2.01 -1.24 -5.01 115.64 116.10 2ddi s THR 7 Ca 0.35 0.00 -0.22 0.00 0.31 0.00 0.00 61.69 62.13 2ddi s THR 7 Cb -0.06 -1.00 -0.07 0.00 0.01 0.00 0.00 72.50 71.37 2ddi s THR 7 CO -0.02 0.00 1.14 -0.62 -0.69 0.00 0.00 174.62 174.43 2ddi s ASP 8 N -1.56 6.12 0.34 3.53 2.15 -1.26 -0.31 116.67 125.67 2ddi s ASP 8 Ca -0.08 2.23 0.13 0.00 0.43 0.00 0.00 52.55 55.27 2ddi s ASP 8 Cb -0.00 -2.59 1.02 0.00 -0.30 0.00 0.00 42.92 41.05 2ddi s ASP 8 CO 0.04 -0.95 1.70 0.00 -0.17 0.00 0.00 175.17 175.79 2ddi h ALA 9 N 1.84 1.95 -0.02 3.66 0.00 -1.92 -1.95 119.26 122.82 2ddi h ALA 9 Ca -0.49 0.15 0.01 0.00 0.00 0.00 0.00 54.91 54.57 2ddi h ALA 9 Cb 1.25 0.09 -0.00 0.00 0.00 0.00 0.00 17.79 19.12 2ddi h ALA 9 CO 0.59 -0.49 0.05 0.00 0.00 0.00 0.00 179.25 179.41 2ddi h VAL 11 N 0.00 1.31 -4.06 0.00 2.07 -1.64 -3.39 116.25 110.55 2ddi h VAL 11 Ca 0.01 -1.92 -0.55 0.00 0.82 0.00 0.00 66.70 65.06 2ddi h VAL 11 Cb 0.10 1.89 0.14 0.00 -1.52 0.00 0.00 31.29 31.90 2ddi h VAL 11 CO -0.00 0.60 0.58 -0.22 0.02 0.00 0.00 177.57 178.56 2ddi s LEU 12 N -8.35 3.81 0.88 2.57 2.96 -0.24 -4.55 118.68 115.76 2ddi s LEU 12 Ca -0.09 2.71 -0.13 0.00 -0.22 0.00 0.00 54.13 56.41 2ddi s LEU 12 Cb 0.10 -4.34 0.04 0.00 0.50 0.00 0.00 46.19 42.49 2ddi s LEU 12 CO 0.87 -1.62 0.63 -2.65 -1.32 0.00 0.00 176.35 172.26 2ddi n PRO 13 N -1.17 -0.12 -2.41 0.98 -0.02 -1.26 -4.86 135.00 126.14 2ddi n PRO 13 Ca 0.11 0.02 -0.43 0.00 -2.02 0.00 0.00 63.50 61.18 2ddi n PRO 13 Cb 0.46 -1.99 -0.02 0.00 -0.02 0.00 0.00 33.50 31.92 2ddi n PRO 13 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 2ddi s ALA 14 N -2.28 3.27 -0.15 3.55 0.00 -1.26 -4.85 121.76 120.04 2ddi s ALA 14 Ca 0.62 -0.00 -0.16 0.00 0.00 0.00 0.00 51.96 52.42 2ddi s ALA 14 Cb -0.25 -3.83 -0.04 0.00 0.00 0.00 0.00 23.12 19.00 2ddi s ALA 14 CO 0.62 -1.97 0.39 0.08 0.00 0.00 0.00 175.76 174.89 2ddi s VAL 15 N 4.66 5.24 0.09 0.00 1.01 -1.26 -4.98 120.40 125.16 2ddi s VAL 15 Ca 0.57 0.76 -0.04 0.00 0.00 0.00 0.00 61.98 63.27 2ddi s VAL 15 Cb -0.15 -3.73 -0.26 0.00 0.00 0.00 0.00 36.38 32.23 2ddi s VAL 15 CO 0.26 0.34 1.18 1.56 0.00 0.00 0.00 175.10 178.44 2ddi h GLN 16 N 6.80 0.30 0.00 2.72 4.20 -1.93 -3.44 115.11 123.76 2ddi h GLN 16 Ca -0.40 -0.46 0.00 0.00 0.06 0.00 0.00 58.65 57.85 2ddi h GLN 16 Cb 1.17 0.16 0.00 0.00 0.30 0.00 0.00 27.48 29.11 2ddi h GLN 16 CO 0.75 1.20 0.00 0.41 -0.67 0.00 0.00 178.83 180.52 2ddi n GLY 17 N 1.41 0.34 0.27 3.46 0.00 -1.26 -0.22 105.19 109.19 2ddi n GLY 17 Ca -0.08 -1.88 -0.11 0.00 0.00 0.00 0.00 46.02 43.94 2ddi n GLY 17 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2ddi h PRO 18 N 0.00 0.95 -7.29 1.61 0.13 -1.90 -3.45 132.00 122.04 2ddi h PRO 18 Ca 0.00 -0.39 -0.52 0.00 -0.87 0.00 0.00 66.00 64.22 2ddi h PRO 18 Cb 0.00 -0.04 0.14 0.00 0.13 0.00 0.00 31.00 31.23 2ddi h PRO 18 CO 0.00 1.06 0.31 0.00 -0.23 0.00 0.00 178.00 179.14 2ddi n ARG 20 N -3.50 1.73 -1.11 0.00 3.00 -1.26 -4.53 116.66 110.99 2ddi n ARG 20 Ca 0.10 -1.70 -0.30 0.00 -0.01 0.00 0.00 57.85 55.94 2ddi n ARG 20 Cb 0.53 -1.31 0.15 0.00 0.00 0.00 0.00 32.46 31.83 2ddi n ARG 20 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.63 177.83 2ddi s GLY 21 N -1.13 1.61 -0.02 -0.13 0.00 -1.26 -5.03 107.32 101.36 2ddi s GLY 21 Ca 0.22 -0.05 0.01 0.00 0.00 0.00 0.00 44.72 44.90 2ddi s GLY 21 CO 0.19 0.46 -0.03 -0.98 0.00 0.00 0.00 173.10 172.74 2ddi s TRP 22 N -2.88 0.38 -0.07 1.90 0.23 -1.26 -4.12 118.94 113.13 2ddi s TRP 22 Ca 0.64 -0.06 -0.01 0.00 -2.03 0.00 0.00 56.10 54.64 2ddi s TRP 22 Cb -0.19 -0.33 0.03 0.00 0.03 0.00 0.00 33.47 33.01 2ddi s TRP 22 CO 0.58 -0.06 0.00 -2.00 0.96 0.00 0.00 176.95 176.43 2ddi s GLU 23 N 0.34 0.55 0.09 4.98 2.56 -0.15 -4.95 118.70 122.13 2ddi s GLU 23 Ca -0.03 0.12 -0.31 0.00 0.00 0.00 0.00 54.97 54.74 2ddi s GLU 23 Cb -0.07 -0.90 -0.08 0.00 2.00 0.00 0.00 34.13 35.08 2ddi s GLU 23 CO -0.01 -0.28 1.45 -1.25 -0.56 0.00 0.00 175.26 174.61 2ddi s PRO 24 N 1.88 4.28 0.39 4.30 0.04 -1.26 -0.87 135.00 143.75 2ddi s PRO 24 Ca 0.03 2.12 0.04 0.00 0.04 0.00 0.00 61.00 63.23 2ddi s PRO 24 Cb -0.12 -3.36 -0.01 0.00 0.04 0.00 0.00 34.50 31.04 2ddi s PRO 24 CO -0.05 -0.53 0.14 0.54 0.04 0.00 0.00 177.00 177.14 2ddi n ARG 25 N 4.52 0.60 -4.38 4.56 5.12 -0.32 -4.90 116.66 121.86 2ddi n ARG 25 Ca 0.13 -3.27 -0.20 0.00 -1.93 0.00 0.00 57.85 52.58 2ddi n ARG 25 Cb 0.42 1.78 -0.13 0.00 -1.16 0.00 0.00 32.46 33.37 2ddi n ARG 25 CO 0.00 0.00 0.00 -1.58 -1.93 0.00 0.00 177.63 174.12 2ddi s TRP 26 N -3.00 1.25 -0.04 -1.55 0.52 0.48 -0.34 118.94 116.26 2ddi s TRP 26 Ca 0.20 -0.35 -0.09 0.00 0.02 0.00 0.00 56.10 55.88 2ddi s TRP 26 Cb 0.01 -0.74 0.01 0.00 -1.15 0.00 0.00 33.47 31.60 2ddi s TRP 26 CO 0.14 0.03 0.20 0.00 0.02 0.00 0.00 176.95 177.34 2ddi s ALA 27 N -0.81 -0.49 0.19 0.98 0.00 -0.58 -0.46 121.76 120.58 2ddi s ALA 27 Ca 0.02 0.26 -0.29 0.00 0.00 0.00 0.00 51.96 51.95 2ddi s ALA 27 Cb -0.08 -0.10 -0.08 0.00 0.00 0.00 0.00 23.12 22.87 2ddi s ALA 27 CO 0.01 -0.17 0.92 -0.47 0.00 0.00 0.00 175.76 176.05 2ddi s TYR 28 N -0.73 3.93 -0.25 0.00 5.04 -1.26 -1.33 117.35 122.75 2ddi s TYR 28 Ca -0.08 1.84 0.00 0.00 -2.44 0.00 0.00 57.07 56.39 2ddi s TYR 28 Cb -0.05 -2.96 0.04 0.00 0.35 0.00 0.00 41.96 39.34 2ddi s TYR 28 CO 0.01 0.40 -0.09 -1.12 -1.34 0.00 0.00 175.55 173.41 2ddi s SER 29 N -0.85 4.25 0.30 4.32 0.01 -0.16 -4.73 113.70 116.84 2ddi s SER 29 Ca 0.42 -1.05 0.05 0.00 1.31 0.00 0.00 55.95 56.68 2ddi s SER 29 Cb -0.25 -1.61 0.48 0.00 0.21 0.00 0.00 66.02 64.85 2ddi s SER 29 CO 0.30 -0.14 1.74 1.55 0.41 0.00 0.00 173.24 177.10 2ddi h PRO 30 N 7.93 0.34 0.00 12.44 0.13 -1.80 0.14 132.00 151.17 2ddi h PRO 30 Ca -0.29 -0.13 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 2ddi h PRO 30 Cb 1.09 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.20 2ddi h PRO 30 CO 0.54 0.62 0.00 -0.07 -0.23 0.00 0.00 178.00 178.86 2ddi h LEU 31 N 0.30 0.00 -0.81 1.56 3.38 -1.94 -0.67 115.31 117.13 2ddi h LEU 31 Ca 0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.01 2ddi h LEU 31 Cb 0.70 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.45 2ddi h LEU 31 CO 0.05 0.00 -0.15 0.18 0.09 0.00 0.00 178.44 178.61 2ddi n LEU 32 N -2.39 1.21 -2.10 1.67 4.77 -0.81 -5.00 117.00 114.35 2ddi n LEU 32 Ca 0.00 -0.80 -0.11 0.00 -0.03 0.00 0.00 56.01 55.07 2ddi n LEU 32 Cb 0.14 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.21 2ddi n LEU 32 CO 0.16 0.25 -0.13 1.67 -1.33 0.00 0.00 177.39 178.00 2ddi n GLN 33 N -0.17 -1.98 -3.72 3.23 7.27 0.38 -4.90 117.38 117.50 2ddi n GLN 33 Ca 0.04 0.58 -0.05 0.00 0.07 0.00 0.00 57.00 57.63 2ddi n GLN 33 Cb 0.19 -5.05 -0.02 0.00 2.41 0.00 0.00 30.24 27.77 2ddi n GLN 33 CO 0.00 0.00 0.00 -1.14 0.07 0.00 0.00 177.06 175.99 2ddi s GLN 34 N -4.39 1.27 0.25 3.69 0.74 -0.63 -4.40 119.66 116.20 2ddi s GLN 34 Ca 0.00 -0.67 -0.21 0.00 0.05 0.00 0.00 55.36 54.54 2ddi s GLN 34 Cb 0.00 0.46 -0.09 0.00 1.10 0.00 0.00 33.01 34.48 2ddi s GLN 34 CO 0.00 -0.58 0.78 0.00 -0.55 0.00 0.00 175.29 174.94 2ddi s HIS 36 N -1.59 1.21 0.89 0.00 -3.43 -0.44 -4.95 115.29 106.98 2ddi s HIS 36 Ca 0.46 -0.61 -0.12 0.00 -0.80 0.00 0.00 55.06 53.98 2ddi s HIS 36 Cb -0.16 -0.64 0.13 0.00 -1.43 0.00 0.00 32.58 30.47 2ddi s HIS 36 CO 0.21 0.06 1.11 -1.25 -2.00 0.00 0.00 174.74 172.87 2ddi s PRO 37 N -2.75 1.30 0.20 -0.38 0.04 -1.26 -1.53 135.00 130.61 2ddi s PRO 37 Ca 0.07 0.54 -0.23 0.00 0.04 0.00 0.00 61.00 61.42 2ddi s PRO 37 Cb -0.04 -1.84 0.05 0.00 0.04 0.00 0.00 34.50 32.72 2ddi s PRO 37 CO 0.01 -2.14 0.75 -0.59 0.04 0.00 0.00 177.00 175.06 2ddi s PHE 38 N -3.11 -0.29 -0.37 0.56 -0.71 0.54 -4.82 117.98 109.78 2ddi s PHE 38 Ca 0.63 -0.04 -0.16 0.00 -1.04 0.00 0.00 56.93 56.31 2ddi s PHE 38 Cb -0.16 0.64 0.00 0.00 -1.21 0.00 0.00 43.02 42.29 2ddi s PHE 38 CO 0.55 -1.00 0.42 0.08 -1.34 0.00 0.00 175.22 173.93 2ddi s VAL 39 N -3.69 5.11 0.19 -2.49 1.01 -1.26 -1.18 120.40 118.10 2ddi s VAL 39 Ca 0.08 -0.03 0.02 0.00 0.00 0.00 0.00 61.98 62.05 2ddi s VAL 39 Cb -0.03 -3.92 -0.04 0.00 0.00 0.00 0.00 36.38 32.39 2ddi s VAL 39 CO -0.01 -0.23 0.34 -0.47 0.00 0.00 0.00 175.10 174.74 2ddi s TYR 40 N 2.13 3.48 -2.53 5.22 5.04 -0.05 -4.72 117.35 125.92 2ddi s TYR 40 Ca 0.13 0.15 0.25 0.00 -2.44 0.00 0.00 57.07 55.17 2ddi s TYR 40 Cb -0.16 -1.70 0.80 0.00 0.35 0.00 0.00 41.96 41.25 2ddi s TYR 40 CO 0.13 0.44 1.60 0.41 -1.34 0.00 0.00 175.55 176.79 2ddi n GLY 41 N -0.85 0.34 3.91 8.97 0.00 0.69 -0.97 105.19 117.27 2ddi n GLY 41 Ca -0.07 -0.50 0.00 0.00 0.00 0.00 0.00 46.02 45.45 2ddi n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2ddi n GLY 42 N 1.21 1.31 1.26 -0.02 0.00 -1.26 -4.26 105.19 103.43 2ddi n GLY 42 Ca 0.18 -0.02 -0.09 0.00 0.00 0.00 0.00 46.02 46.09 2ddi n GLY 42 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2ddi n GLU 44 N -1.90 0.00 -3.79 0.00 4.71 -1.26 -4.83 120.64 113.58 2ddi n GLU 44 Ca 0.05 0.00 -0.05 0.00 -0.01 0.00 0.00 57.16 57.16 2ddi n GLU 44 Cb 0.19 -0.91 0.02 0.00 -1.01 0.00 0.00 31.44 29.73 2ddi n GLU 44 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 2ddi n GLY 45 N 1.17 0.73 2.02 0.62 0.00 -1.26 -4.02 105.19 104.45 2ddi n GLY 45 Ca 0.13 -1.18 -0.12 0.00 0.00 0.00 0.00 46.02 44.86 2ddi n GLY 45 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 2ddi n ASN 46 N -1.36 0.77 0.24 1.61 4.13 -1.26 -5.02 115.26 114.37 2ddi n ASN 46 Ca -0.04 -1.63 0.15 0.00 1.68 0.00 0.00 54.58 54.74 2ddi n ASN 46 Cb 0.57 -0.32 0.42 0.00 -1.54 0.00 0.00 39.78 38.92 2ddi n ASN 46 CO 0.00 0.00 0.00 1.23 0.28 0.00 0.00 177.26 178.77 2ddi h GLY 47 N -0.25 0.00 -6.16 7.41 0.00 -1.94 -3.37 103.07 98.75 2ddi h GLY 47 Ca -0.17 0.00 -0.71 0.00 0.00 0.00 0.00 47.33 46.46 2ddi h GLY 47 CO 0.19 0.00 3.06 -2.01 0.00 0.00 0.00 176.54 177.78 2ddi n ASN 48 N -3.06 3.96 -3.48 0.19 2.85 -1.26 -4.78 115.26 109.68 2ddi n ASN 48 Ca 0.02 -2.85 -0.12 0.00 -0.11 0.00 0.00 54.58 51.53 2ddi n ASN 48 Cb 0.42 -1.67 -0.10 0.00 1.24 0.00 0.00 39.78 39.67 2ddi n ASN 48 CO 0.00 0.00 0.00 0.21 -2.11 0.00 0.00 177.26 175.36 2ddi s ASN 49 N 3.29 0.41 0.17 1.20 3.84 -1.26 -4.61 114.94 117.99 2ddi s ASN 49 Ca 0.48 0.32 0.08 0.00 0.21 0.00 0.00 52.86 53.95 2ddi s ASN 49 Cb 0.13 0.93 -0.04 0.00 -0.55 0.00 0.00 41.25 41.72 2ddi s ASN 49 CO -0.08 -0.28 -0.17 -0.36 -2.79 0.00 0.00 177.10 173.42 2ddi s PHE 50 N 2.49 1.78 -0.99 0.43 0.40 0.39 -4.94 117.98 117.53 2ddi s PHE 50 Ca 0.07 -0.49 0.24 0.00 -0.60 0.00 0.00 56.93 56.15 2ddi s PHE 50 Cb -0.14 -0.88 0.24 0.00 0.51 0.00 0.00 43.02 42.75 2ddi s PHE 50 CO -0.13 0.33 1.23 0.72 0.70 0.00 0.00 175.22 178.06 2ddi n HIS 51 N 0.18 0.01 -3.79 0.36 8.25 -1.26 -0.39 115.22 118.58 2ddi n HIS 51 Ca -0.12 0.00 -0.10 0.00 -0.26 0.00 0.00 57.72 57.24 2ddi n HIS 51 Cb 0.58 -0.17 -0.07 0.00 1.12 0.00 0.00 29.99 31.45 2ddi n HIS 51 CO 0.00 0.00 0.00 -1.54 0.64 0.00 0.00 176.34 175.44 2ddi s SER 52 N -3.02 -0.01 0.13 0.41 1.04 -1.26 -4.78 113.70 106.21 2ddi s SER 52 Ca 0.10 -0.45 -0.17 0.00 0.48 0.00 0.00 55.95 55.91 2ddi s SER 52 Cb 0.17 0.36 -0.01 0.00 0.10 0.00 0.00 66.02 66.64 2ddi s SER 52 CO 0.76 -0.70 1.73 -0.09 0.98 0.00 0.00 173.24 175.93 2ddi h ARG 53 N 2.89 0.51 -0.09 4.02 9.65 -1.97 -2.78 114.38 126.61 2ddi h ARG 53 Ca -0.33 -0.06 0.01 0.00 -1.10 0.00 0.00 59.98 58.50 2ddi h ARG 53 Cb 1.21 -0.10 -0.02 0.00 -1.39 0.00 0.00 29.97 29.67 2ddi h ARG 53 CO 0.51 0.42 -0.19 1.49 2.80 0.00 0.00 179.97 185.01 2ddi h GLU 54 N 0.46 -0.17 -0.89 0.20 4.22 -1.98 0.10 114.58 116.51 2ddi h GLU 54 Ca 0.13 0.01 0.05 0.00 0.08 0.00 0.00 59.36 59.63 2ddi h GLU 54 Cb 0.07 0.04 -0.06 0.00 0.50 0.00 0.00 28.75 29.30 2ddi h GLU 54 CO -0.02 -0.11 0.57 0.66 -2.18 0.00 0.00 179.01 177.93 2ddi h SER 55 N -0.17 0.93 -0.11 1.04 4.64 -1.97 -0.27 113.55 117.63 2ddi h SER 55 Ca 0.02 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.33 2ddi h SER 55 Cb 0.22 -0.20 -0.00 0.00 -0.31 0.00 0.00 62.40 62.11 2ddi h SER 55 CO -0.17 0.62 0.01 0.00 -0.87 0.00 0.00 176.83 176.41 2ddi h GLU 57 N -0.06 0.47 0.00 0.00 5.08 -0.48 0.54 114.58 120.12 2ddi h GLU 57 Ca 0.03 -0.11 -0.06 0.00 -1.00 0.00 0.00 59.36 58.22 2ddi h GLU 57 Cb 0.31 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.49 2ddi h GLU 57 CO 0.00 0.54 -0.28 0.22 -1.00 0.00 0.00 179.01 178.49 2ddi h ASP 58 N 0.44 0.00 0.38 1.42 3.58 -0.68 -2.34 116.42 119.22 2ddi h ASP 58 Ca 0.09 0.00 -0.02 0.00 0.42 0.00 0.00 57.03 57.52 2ddi h ASP 58 Cb 0.39 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.44 2ddi h ASP 58 CO 0.02 0.28 -0.18 0.00 -2.88 0.00 0.00 179.24 176.48 2ddi h ALA 59 N 1.72 -0.71 -3.32 -0.78 0.00 -0.27 -3.44 119.26 112.47 2ddi h ALA 59 Ca -0.00 -0.11 -0.57 0.00 0.00 0.00 0.00 54.91 54.23 2ddi h ALA 59 Cb 0.50 0.20 -0.40 0.00 0.00 0.00 0.00 17.79 18.10 2ddi h ALA 59 CO 0.04 -0.67 -0.76 0.00 0.00 0.00 0.00 179.25 177.85 2ddi n PRO 61 N 4.86 2.57 0.00 0.00 -0.04 -0.89 -4.14 135.00 137.36 2ddi n PRO 61 Ca -0.06 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.40 2ddi n PRO 61 Cb 0.44 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.90 2ddi n PRO 61 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 2ddi n VAL 62 N -0.24 0.00 -1.64 0.52 0.31 -1.26 -4.75 118.33 111.27 2ddi n VAL 62 Ca 0.00 0.00 -0.61 0.00 -0.01 0.00 0.00 64.34 63.72 2ddi n VAL 62 Cb 0.00 -0.40 -0.08 0.00 -0.91 0.00 0.00 33.84 32.45 2ddi n VAL 62 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 2ddi n VAL 63 N 0.00 0.05 -3.07 2.52 0.31 -1.26 -4.87 118.33 112.00 2ddi n VAL 63 Ca 0.00 -0.01 -0.33 0.00 -0.01 0.00 0.00 64.34 63.99 2ddi n VAL 63 Cb 0.00 -0.48 -0.06 0.00 -0.91 0.00 0.00 33.84 32.39 2ddi n VAL 63 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2ddi s ASP 64 N 1.72 6.87 0.03 4.52 2.15 -1.26 -5.02 116.67 125.69 2ddi s ASP 64 Ca 0.97 1.38 -0.29 0.00 0.43 0.00 0.00 52.55 55.04 2ddi s ASP 64 Cb -1.29 -2.41 -0.17 0.00 -0.30 0.00 0.00 42.92 38.75 2ddi s ASP 64 CO 0.66 -0.18 1.31 0.45 -0.17 0.00 0.00 175.17 177.24 2ddi h HIS 65 N 2.44 -0.75 -4.18 -5.34 3.86 -1.95 -3.44 115.15 105.79 2ddi h HIS 65 Ca -0.48 -0.02 -0.51 0.00 -1.16 0.00 0.00 60.37 58.20 2ddi h HIS 65 Cb 1.18 0.25 0.10 0.00 1.06 0.00 0.00 27.41 30.00 2ddi h HIS 65 CO 0.62 -0.42 0.38 -1.01 0.86 0.00 0.00 177.93 178.37 2ddi s HIS 66 N -5.12 2.60 0.11 2.45 3.76 -1.26 -5.06 115.29 112.77 2ddi s HIS 66 Ca -0.15 1.55 -0.03 0.00 -0.15 0.00 0.00 55.06 56.28 2ddi s HIS 66 Cb 0.02 -3.20 -0.03 0.00 1.11 0.00 0.00 32.58 30.48 2ddi s HIS 66 CO 0.52 -1.72 0.08 -1.01 -0.85 0.00 0.00 174.74 171.76 2ddi s HIS 67 N -2.25 0.66 -0.27 1.40 3.76 -1.26 -5.10 115.29 112.22 2ddi s HIS 67 Ca 0.68 -1.08 -0.37 0.00 -0.15 0.00 0.00 55.06 54.14 2ddi s HIS 67 Cb -0.21 -0.36 -0.13 0.00 1.11 0.00 0.00 32.58 32.98 2ddi s HIS 67 CO 0.40 -0.52 1.94 1.58 -0.85 0.00 0.00 174.74 177.29 2ddi n HIS 68 N -0.06 1.94 -1.67 1.40 -0.00 -1.26 -4.89 115.22 110.68 2ddi n HIS 68 Ca -0.08 0.34 -0.47 0.00 0.46 0.00 0.00 57.72 57.97 2ddi n HIS 68 Cb 0.63 -2.52 -0.04 0.00 -0.12 0.00 0.00 29.99 27.93 2ddi n HIS 68 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2ddi n HIS 69 N 7.29 2.29 0.00 1.57 -0.00 -1.26 -5.32 115.22 119.79 2ddi n HIS 69 Ca 0.32 0.19 0.00 0.00 0.46 0.00 0.00 57.72 58.69 2ddi n HIS 69 Cb 0.19 -2.58 0.00 0.00 -0.12 0.00 0.00 29.99 27.49 2ddi n HIS 69 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38