#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ucp n GLY 2 N 0.00 3.42 0.37 -5.12 0.00 -1.26 -4.72 105.19 97.88 1ucp n GLY 2 Ca 0.00 -1.88 0.13 0.00 0.00 0.00 0.00 46.02 44.27 1ucp n GLY 2 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1ucp h ARG 3 N 0.00 0.56 -0.18 1.61 3.08 -1.90 -0.11 114.38 117.44 1ucp h ARG 3 Ca 0.00 -0.03 0.03 0.00 0.07 0.00 0.00 59.98 60.05 1ucp h ARG 3 Cb 0.00 -0.13 -0.03 0.00 0.08 0.00 0.00 29.97 29.89 1ucp h ARG 3 CO 0.00 0.37 -0.02 0.00 -1.07 0.00 0.00 179.97 179.26 1ucp h ALA 4 N 1.62 0.15 -0.34 0.04 0.00 -1.87 0.94 119.26 119.80 1ucp h ALA 4 Ca 0.40 0.06 -0.02 0.00 0.00 0.00 0.00 54.91 55.35 1ucp h ALA 4 Cb 0.73 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 1ucp h ALA 4 CO -0.16 -0.45 0.12 0.00 0.00 0.00 0.00 179.25 178.76 1ucp h ARG 5 N 0.04 0.52 -0.29 0.00 3.08 -1.35 -0.09 114.38 116.30 1ucp h ARG 5 Ca 0.09 -0.10 -0.00 0.00 0.07 0.00 0.00 59.98 60.03 1ucp h ARG 5 Cb 0.12 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.07 1ucp h ARG 5 CO -0.16 0.53 0.18 -0.44 -1.07 0.00 0.00 179.97 179.01 1ucp h ASP 6 N 0.41 0.34 0.06 7.04 3.32 -0.97 -1.13 116.42 125.49 1ucp h ASP 6 Ca 0.11 -0.04 -0.20 0.00 0.02 0.00 0.00 57.03 56.92 1ucp h ASP 6 Cb 0.22 -0.09 0.00 0.00 0.22 0.00 0.00 39.33 39.68 1ucp h ASP 6 CO -0.01 0.28 -0.75 0.00 -1.72 0.00 0.00 179.24 177.04 1ucp h ALA 7 N 1.08 0.46 -0.17 3.45 0.00 -0.70 -1.48 119.26 121.90 1ucp h ALA 7 Ca 0.10 -0.60 -0.01 0.00 0.00 0.00 0.00 54.91 54.40 1ucp h ALA 7 Cb -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1ucp h ALA 7 CO -0.02 0.72 0.05 0.82 0.00 0.00 0.00 179.25 180.83 1ucp h ILE 8 N 0.41 1.18 -0.19 0.00 2.04 -0.88 -0.46 117.51 119.61 1ucp h ILE 8 Ca -0.04 -0.58 0.05 0.00 1.00 0.00 0.00 64.86 65.29 1ucp h ILE 8 Cb 1.35 1.25 -0.05 0.00 -0.74 0.00 0.00 36.82 38.63 1ucp h ILE 8 CO 0.14 0.18 -0.12 0.25 0.00 0.00 0.00 178.15 178.60 1ucp h LEU 9 N 0.10 -0.39 -0.42 1.44 7.12 -1.12 -0.03 115.31 122.01 1ucp h LEU 9 Ca 0.05 0.09 0.07 0.00 0.13 0.00 0.00 57.88 58.22 1ucp h LEU 9 Cb 0.23 0.20 -0.06 0.00 -0.53 0.00 0.00 40.66 40.50 1ucp h LEU 9 CO -0.00 -0.16 0.06 0.44 -0.13 0.00 0.00 178.44 178.66 1ucp h ASP 10 N -0.11 -0.04 0.55 1.25 3.32 -1.18 -0.60 116.42 119.62 1ucp h ASP 10 Ca 0.11 0.08 -0.02 0.00 0.02 0.00 0.00 57.03 57.22 1ucp h ASP 10 Cb 0.28 0.12 -0.00 0.00 0.22 0.00 0.00 39.33 39.94 1ucp h ASP 10 CO -0.26 0.02 -0.31 0.00 -1.72 0.00 0.00 179.24 176.97 1ucp h ALA 11 N 1.34 -0.81 -0.73 3.45 0.00 -0.32 -0.45 119.26 121.74 1ucp h ALA 11 Ca 0.21 -0.17 0.11 0.00 0.00 0.00 0.00 54.91 55.06 1ucp h ALA 11 Cb 0.27 0.36 -0.08 0.00 0.00 0.00 0.00 17.79 18.34 1ucp h ALA 11 CO -0.29 -0.96 0.34 -0.07 0.00 0.00 0.00 179.25 178.27 1ucp h LEU 12 N -0.80 0.41 -0.68 0.00 -0.00 -0.82 -0.89 115.31 112.53 1ucp h LEU 12 Ca -0.07 0.08 0.03 0.00 -0.00 0.00 0.00 57.88 57.92 1ucp h LEU 12 Cb 0.64 0.02 -0.04 0.00 -0.00 0.00 0.00 40.66 41.27 1ucp h LEU 12 CO 0.09 0.21 0.42 -0.33 -0.00 0.00 0.00 178.44 178.84 1ucp h GLU 13 N 0.55 0.81 0.00 1.13 5.08 -0.88 -2.22 114.58 119.06 1ucp h GLU 13 Ca 0.38 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.69 1ucp h GLU 13 Cb 0.47 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 29.54 1ucp h GLU 13 CO -0.32 0.53 0.00 0.09 -1.00 0.00 0.00 179.01 178.32 1ucp n ASN 14 N -4.68 0.62 -4.85 1.42 4.13 -0.20 -4.80 115.26 106.90 1ucp n ASN 14 Ca 0.07 0.66 -0.32 0.00 1.68 0.00 0.00 54.58 56.67 1ucp n ASN 14 Cb 0.09 -0.79 -0.05 0.00 -1.54 0.00 0.00 39.78 37.49 1ucp n ASN 14 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 1ucp s LEU 15 N -4.38 3.91 0.62 3.41 1.43 -0.58 -5.07 118.68 118.02 1ucp s LEU 15 Ca 0.04 1.36 0.06 0.00 -1.03 0.00 0.00 54.13 54.56 1ucp s LEU 15 Cb 0.09 -4.21 0.10 0.00 0.03 0.00 0.00 46.19 42.20 1ucp s LEU 15 CO 0.38 -0.34 0.86 0.42 0.23 0.00 0.00 176.35 177.89 1ucp s THR 16 N -2.22 2.15 0.21 5.49 -4.23 -1.26 -4.83 115.64 110.96 1ucp s THR 16 Ca 0.56 -0.86 -0.09 0.00 -1.18 0.00 0.00 61.69 60.11 1ucp s THR 16 Cb -0.10 -2.29 0.15 0.00 1.34 0.00 0.00 72.50 71.60 1ucp s THR 16 CO 0.22 0.00 1.83 0.00 -0.54 0.00 0.00 174.62 176.13 1ucp h ALA 17 N -0.06 0.95 0.04 3.99 0.00 -1.98 0.25 119.26 122.45 1ucp h ALA 17 Ca -0.32 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.59 1ucp h ALA 17 Cb 1.28 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.90 1ucp h ALA 17 CO 0.40 0.13 -0.02 1.49 0.00 0.00 0.00 179.25 181.26 1ucp h GLU 18 N 0.78 -0.05 -0.44 0.00 4.81 -1.99 -1.06 114.58 116.62 1ucp h GLU 18 Ca 0.31 0.00 -0.07 0.00 -0.13 0.00 0.00 59.36 59.47 1ucp h GLU 18 Cb 0.14 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.51 1ucp h GLU 18 CO -0.16 0.11 -0.00 0.93 -0.73 0.00 0.00 179.01 179.16 1ucp h GLU 19 N -0.20 0.78 -0.45 1.92 4.39 -1.87 -2.01 114.58 117.14 1ucp h GLU 19 Ca -0.00 -0.25 -0.05 0.00 0.34 0.00 0.00 59.36 59.39 1ucp h GLU 19 Cb 0.18 -0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 28.74 1ucp h GLU 19 CO 0.01 0.85 0.05 -0.07 -1.16 0.00 0.00 179.01 178.69 1ucp h LEU 20 N 0.63 0.66 0.65 1.33 3.38 -0.50 0.27 115.31 121.73 1ucp h LEU 20 Ca 0.12 -0.13 -0.02 0.00 0.09 0.00 0.00 57.88 57.94 1ucp h LEU 20 Cb 0.50 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.07 1ucp h LEU 20 CO 0.02 0.69 -0.47 0.50 0.09 0.00 0.00 178.44 179.28 1ucp h LYS 21 N 0.67 -1.03 -0.97 1.13 3.64 -0.85 0.16 116.57 119.31 1ucp h LYS 21 Ca 0.14 0.07 0.01 0.00 -1.27 0.00 0.00 60.65 59.60 1ucp h LYS 21 Cb 0.34 0.23 -0.05 0.00 -0.41 0.00 0.00 32.23 32.35 1ucp h LYS 21 CO 0.01 -0.69 0.63 0.87 -2.27 0.00 0.00 179.45 178.00 1ucp h LYS 22 N -1.07 1.29 0.22 1.90 1.79 -1.10 -1.85 116.57 117.76 1ucp h LYS 22 Ca -0.08 -0.09 -0.01 0.00 -2.18 0.00 0.00 60.65 58.29 1ucp h LYS 22 Cb 0.89 -0.29 0.00 0.00 -1.58 0.00 0.00 32.23 31.25 1ucp h LYS 22 CO 0.04 0.87 -0.11 0.35 -1.08 0.00 0.00 179.45 179.52 1ucp h PHE 23 N 1.33 -0.28 -0.88 -1.35 3.57 -0.28 0.23 116.94 119.28 1ucp h PHE 23 Ca 0.35 -0.01 0.10 0.00 3.53 0.00 0.00 57.97 61.95 1ucp h PHE 23 Cb -0.13 0.09 -0.06 0.00 2.79 0.00 0.00 35.95 38.64 1ucp h PHE 23 CO 0.00 -0.13 0.57 0.87 -2.23 0.00 0.00 178.31 177.39 1ucp h LYS 24 N -0.36 0.82 -0.06 1.11 1.57 -0.66 0.19 116.57 119.19 1ucp h LYS 24 Ca -0.03 -0.05 -0.05 0.00 -1.87 0.00 0.00 60.65 58.65 1ucp h LYS 24 Cb 0.27 -0.18 0.00 0.00 0.08 0.00 0.00 32.23 32.40 1ucp h LYS 24 CO 0.05 0.54 -0.17 -0.07 -0.57 0.00 0.00 179.45 179.23 1ucp h LEU 25 N 0.84 0.25 -0.92 2.94 3.38 -0.94 -3.34 115.31 117.52 1ucp h LEU 25 Ca 0.41 -0.61 0.05 0.00 0.09 0.00 0.00 57.88 57.83 1ucp h LEU 25 Cb 0.44 -0.07 -0.06 0.00 0.09 0.00 0.00 40.66 41.06 1ucp h LEU 25 CO -0.17 0.82 0.59 0.11 0.09 0.00 0.00 178.44 179.87 1ucp h LYS 26 N -0.30 1.06 -0.05 1.13 1.79 0.60 0.11 116.57 120.92 1ucp h LYS 26 Ca -0.00 -0.06 0.01 0.00 -2.18 0.00 0.00 60.65 58.42 1ucp h LYS 26 Cb 0.79 -0.24 -0.00 0.00 -1.58 0.00 0.00 32.23 31.20 1ucp h LYS 26 CO 0.04 0.70 0.31 -0.07 -1.08 0.00 0.00 179.45 179.35 1ucp h LEU 27 N 1.10 0.00 -2.63 2.94 3.38 -0.79 0.17 115.31 119.47 1ucp h LEU 27 Ca 0.39 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 58.32 1ucp h LEU 27 Cb 0.12 0.00 -0.09 0.00 0.09 0.00 0.00 40.66 40.77 1ucp h LEU 27 CO -0.16 0.00 -0.51 -0.11 0.09 0.00 0.00 178.44 177.76 1ucp n LEU 28 N -3.03 1.23 -0.04 1.67 0.00 -0.23 -4.80 117.00 111.81 1ucp n LEU 28 Ca -0.01 -2.20 -0.04 0.00 0.00 0.00 0.00 56.01 53.76 1ucp n LEU 28 Cb 0.38 -0.19 -0.01 0.00 0.00 0.00 0.00 43.42 43.60 1ucp n LEU 28 CO 0.16 0.60 -0.34 -0.24 0.00 0.00 0.00 177.39 177.57 1ucp n SER 29 N -0.41 1.12 -4.67 1.96 2.88 0.01 -4.92 113.62 109.60 1ucp n SER 29 Ca 0.08 0.18 -0.42 0.00 -1.33 0.00 0.00 58.87 57.38 1ucp n SER 29 Cb 0.79 -0.56 -0.03 0.00 -0.75 0.00 0.00 64.21 63.66 1ucp n SER 29 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 1ucp s VAL 30 N -2.09 3.21 0.13 2.46 0.11 -0.95 -4.91 120.40 118.35 1ucp s VAL 30 Ca -0.14 0.35 -0.31 0.00 -2.93 0.00 0.00 61.98 58.94 1ucp s VAL 30 Cb 0.02 -3.22 -0.08 0.00 -1.53 0.00 0.00 36.38 31.57 1ucp s VAL 30 CO 0.21 -0.03 1.39 -2.16 -3.33 0.00 0.00 175.10 171.18 1ucp s PRO 31 N 3.97 4.32 0.41 1.54 0.04 -1.26 -4.92 135.00 139.10 1ucp s PRO 31 Ca 0.80 2.08 -0.14 0.00 0.04 0.00 0.00 61.00 63.78 1ucp s PRO 31 Cb -0.39 -3.24 -0.08 0.00 0.04 0.00 0.00 34.50 30.83 1ucp s PRO 31 CO 0.35 -0.42 0.83 -1.17 0.04 0.00 0.00 177.00 176.63 1ucp s LEU 32 N 0.96 3.86 0.81 -3.56 2.96 -1.26 -5.08 118.68 117.37 1ucp s LEU 32 Ca 0.64 1.34 -0.11 0.00 -0.22 0.00 0.00 54.13 55.77 1ucp s LEU 32 Cb -0.37 -4.20 0.07 0.00 0.50 0.00 0.00 46.19 42.19 1ucp s LEU 32 CO 0.31 -0.38 1.09 -0.13 -1.32 0.00 0.00 176.35 175.92 1ucp s ARG 33 N -3.58 2.02 0.21 1.98 0.52 -1.26 -5.03 118.95 113.80 1ucp s ARG 33 Ca 0.55 0.71 -0.24 0.00 -0.52 0.00 0.00 55.73 56.22 1ucp s ARG 33 Cb -0.10 -1.90 -0.08 0.00 0.52 0.00 0.00 34.95 33.38 1ucp s ARG 33 CO 0.25 -1.68 0.79 -2.00 0.02 0.00 0.00 175.30 172.68 1ucp s GLU 34 N -5.10 4.51 0.00 3.54 -6.30 -1.26 -4.10 118.70 109.98 1ucp s GLU 34 Ca 0.61 1.13 0.00 0.00 -2.50 0.00 0.00 54.97 54.21 1ucp s GLU 34 Cb -0.15 -3.10 0.00 0.00 0.00 0.00 0.00 34.13 30.88 1ucp s GLU 34 CO 0.55 0.49 0.00 0.41 0.02 0.00 0.00 175.26 176.72 1ucp n GLY 35 N 1.23 2.65 3.61 -1.50 0.00 -1.26 -5.09 105.19 104.83 1ucp n GLY 35 Ca -0.04 -0.67 -0.30 0.00 0.00 0.00 0.00 46.02 45.02 1ucp n GLY 35 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1ucp s TYR 36 N 0.00 0.80 0.18 1.61 2.02 -1.26 -5.07 117.35 115.63 1ucp s TYR 36 Ca 0.00 0.58 0.07 0.00 -0.37 0.00 0.00 57.07 57.35 1ucp s TYR 36 Cb 0.00 -3.43 -0.04 0.00 -0.40 0.00 0.00 41.96 38.09 1ucp s TYR 36 CO 0.00 -3.69 0.03 0.20 -1.57 0.00 0.00 175.55 170.52 1ucp s GLY 37 N -3.83 1.72 -0.21 0.71 0.00 -1.26 -5.02 107.32 99.43 1ucp s GLY 37 Ca 0.70 -1.35 -0.06 0.00 0.00 0.00 0.00 44.72 44.01 1ucp s GLY 37 CO 0.56 -1.37 0.02 0.50 0.00 0.00 0.00 173.10 172.82 1ucp s ARG 38 N -3.01 3.67 -0.38 2.90 0.52 -1.26 -5.01 118.95 116.39 1ucp s ARG 38 Ca 0.28 -0.49 -0.26 0.00 -0.52 0.00 0.00 55.73 54.75 1ucp s ARG 38 Cb -0.09 -3.15 0.02 0.00 0.52 0.00 0.00 34.95 32.24 1ucp s ARG 38 CO 0.20 -0.00 0.92 0.42 0.02 0.00 0.00 175.30 176.86 1ucp s ILE 39 N 1.06 4.58 0.83 1.52 1.01 -1.26 -5.03 121.20 123.91 1ucp s ILE 39 Ca 0.03 1.15 -0.11 0.00 0.00 0.00 0.00 60.65 61.72 1ucp s ILE 39 Cb -0.14 -4.34 0.09 0.00 0.01 0.00 0.00 42.46 38.08 1ucp s ILE 39 CO 0.02 -0.56 1.10 -2.16 0.00 0.00 0.00 174.94 173.34 1ucp s PRO 40 N 3.49 1.79 0.37 2.79 0.04 -1.26 -4.67 135.00 137.55 1ucp s PRO 40 Ca 0.38 1.12 0.08 0.00 0.04 0.00 0.00 61.00 62.62 1ucp s PRO 40 Cb -0.12 -1.85 0.72 0.00 0.04 0.00 0.00 34.50 33.30 1ucp s PRO 40 CO 0.19 -1.96 1.90 -0.09 0.04 0.00 0.00 177.00 177.08 1ucp h ARG 41 N -1.36 0.32 0.21 4.56 1.12 -1.94 -1.28 114.38 116.00 1ucp h ARG 41 Ca -0.45 -0.07 0.00 0.00 -1.11 0.00 0.00 59.98 58.35 1ucp h ARG 41 Cb 1.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 29.97 31.15 1ucp h ARG 41 CO 0.51 0.43 -0.19 0.78 -3.11 0.00 0.00 179.97 178.39 1ucp h GLY 42 N 0.77 -0.43 0.32 2.80 0.00 -1.95 -1.42 103.07 103.18 1ucp h GLY 42 Ca 0.06 0.22 0.05 0.00 0.00 0.00 0.00 47.33 47.66 1ucp h GLY 42 CO 0.02 -0.19 -0.18 0.00 0.00 0.00 0.00 176.54 176.19 1ucp h ALA 43 N 0.31 -0.06 -0.86 3.60 0.00 -1.75 -1.76 119.26 118.75 1ucp h ALA 43 Ca -0.00 0.07 0.04 0.00 0.00 0.00 0.00 54.91 55.01 1ucp h ALA 43 Cb 0.40 0.38 -0.05 0.00 0.00 0.00 0.00 17.79 18.51 1ucp h ALA 43 CO -0.04 -0.61 0.55 -0.07 0.00 0.00 0.00 179.25 179.08 1ucp h LEU 44 N -0.20 0.90 -0.59 0.00 3.38 -1.07 0.82 115.31 118.55 1ucp h LEU 44 Ca 0.12 -0.00 -0.09 0.00 0.09 0.00 0.00 57.88 58.00 1ucp h LEU 44 Cb 0.38 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 40.91 1ucp h LEU 44 CO -0.31 0.61 0.01 -0.07 0.09 0.00 0.00 178.44 178.77 1ucp h LEU 45 N 1.05 1.00 -1.45 1.67 -0.00 -0.87 -2.89 115.31 113.82 1ucp h LEU 45 Ca 0.35 -0.30 -0.00 0.00 -0.00 0.00 0.00 57.88 57.92 1ucp h LEU 45 Cb 0.03 -0.27 -0.00 0.00 -0.00 0.00 0.00 40.66 40.42 1ucp h LEU 45 CO -0.13 1.06 -0.00 0.77 -0.00 0.00 0.00 178.44 180.14 1ucp h SER 46 N 0.92 0.00 -3.37 -0.43 4.64 -0.43 -3.44 113.55 111.45 1ucp h SER 46 Ca 0.17 0.00 -0.46 0.00 -0.47 0.00 0.00 61.79 61.02 1ucp h SER 46 Cb 0.54 0.00 0.05 0.00 -0.31 0.00 0.00 62.40 62.68 1ucp h SER 46 CO 0.03 0.00 0.11 -0.04 -0.87 0.00 0.00 176.83 176.06 1ucp s MET 47 N -3.67 2.76 0.00 4.77 -1.94 0.19 -5.09 119.30 116.32 1ucp s MET 47 Ca 0.01 -0.24 0.00 0.00 -1.71 0.00 0.00 55.69 53.75 1ucp s MET 47 Cb 0.09 -2.33 0.00 0.00 2.01 0.00 0.00 34.83 34.60 1ucp s MET 47 CO 0.54 -0.73 0.00 -0.40 -0.01 0.00 0.00 175.02 174.42 1ucp n ASP 48 N -2.53 1.18 0.42 3.03 5.68 -1.26 -4.91 116.55 118.16 1ucp n ASP 48 Ca 0.05 -0.29 -0.19 0.00 -0.50 0.00 0.00 54.79 53.86 1ucp n ASP 48 Cb 0.58 0.00 -0.09 0.00 -1.14 0.00 0.00 41.12 40.47 1ucp n ASP 48 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1ucp h ALA 49 N 1.00 -1.06 -0.30 2.12 0.00 -1.96 0.14 119.26 119.21 1ucp h ALA 49 Ca 0.00 -0.24 -0.16 0.00 0.00 0.00 0.00 54.91 54.51 1ucp h ALA 49 Cb 0.00 0.41 -0.00 0.00 0.00 0.00 0.00 17.79 18.20 1ucp h ALA 49 CO 0.00 -1.08 -0.47 1.25 0.00 0.00 0.00 179.25 178.95 1ucp h LEU 50 N -1.10 0.86 -0.80 0.00 5.85 -1.96 0.34 115.31 118.51 1ucp h LEU 50 Ca -0.11 -0.43 0.08 0.00 0.84 0.00 0.00 57.88 58.26 1ucp h LEU 50 Cb 0.82 -0.25 -0.07 0.00 0.37 0.00 0.00 40.66 41.54 1ucp h LEU 50 CO 0.18 1.19 0.46 0.44 -0.34 0.00 0.00 178.44 180.37 1ucp h ASP 51 N 0.63 0.68 0.10 1.25 5.19 -1.96 0.09 116.42 122.40 1ucp h ASP 51 Ca 0.03 0.04 -0.00 0.00 -0.62 0.00 0.00 57.03 56.48 1ucp h ASP 51 Cb 1.05 -0.10 0.00 0.00 0.18 0.00 0.00 39.33 40.46 1ucp h ASP 51 CO 0.10 0.41 -0.05 0.25 -3.12 0.00 0.00 179.24 176.83 1ucp h LEU 52 N 0.80 -0.11 -0.43 1.55 6.46 -0.71 -1.86 115.31 121.01 1ucp h LEU 52 Ca 0.37 -0.28 0.09 0.00 -0.12 0.00 0.00 57.88 57.94 1ucp h LEU 52 Cb 0.28 0.03 -0.09 0.00 -0.73 0.00 0.00 40.66 40.15 1ucp h LEU 52 CO -0.22 0.22 -0.26 0.74 -0.62 0.00 0.00 178.44 178.31 1ucp h THR 53 N -0.46 0.31 0.21 1.05 2.02 -0.03 0.48 112.91 116.50 1ucp h THR 53 Ca -0.01 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.17 1ucp h THR 53 Cb 0.38 0.31 -0.02 0.00 -1.74 0.00 0.00 68.15 67.09 1ucp h THR 53 CO 0.02 0.00 -0.22 0.44 0.37 0.00 0.00 175.52 176.13 1ucp h ASP 54 N -0.17 -0.59 0.65 4.18 3.32 -1.08 -1.56 116.42 121.16 1ucp h ASP 54 Ca 0.20 0.06 -0.03 0.00 0.02 0.00 0.00 57.03 57.27 1ucp h ASP 54 Cb 0.49 0.21 0.01 0.00 0.22 0.00 0.00 39.33 40.25 1ucp h ASP 54 CO -0.53 -0.32 -0.31 0.50 -1.72 0.00 0.00 179.24 176.85 1ucp h LYS 55 N -0.47 -0.84 -0.18 3.56 3.64 -0.34 -0.03 116.57 121.91 1ucp h LYS 55 Ca 0.00 0.06 0.04 0.00 -1.27 0.00 0.00 60.65 59.47 1ucp h LYS 55 Cb 0.44 0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 32.44 1ucp h LYS 55 CO -0.06 -0.52 0.12 1.25 -2.27 0.00 0.00 179.45 177.98 1ucp h LEU 56 N -1.02 0.06 0.08 5.20 7.12 -0.14 0.28 115.31 126.89 1ucp h LEU 56 Ca -0.09 -0.00 -0.17 0.00 0.13 0.00 0.00 57.88 57.75 1ucp h LEU 56 Cb 0.70 -0.01 0.00 0.00 -0.53 0.00 0.00 40.66 40.82 1ucp h LEU 56 CO 0.15 0.04 -0.85 0.58 -0.13 0.00 0.00 178.44 178.23 1ucp h VAL 57 N 0.07 1.36 -0.11 1.05 2.07 -1.21 -3.26 116.25 116.22 1ucp h VAL 57 Ca 0.08 -2.40 -0.01 0.00 0.82 0.00 0.00 66.70 65.18 1ucp h VAL 57 Cb 0.23 2.98 -0.00 0.00 -1.52 0.00 0.00 31.29 32.98 1ucp h VAL 57 CO -0.01 0.63 0.02 -1.28 0.02 0.00 0.00 177.57 176.96 1ucp h SER 58 N -0.59 0.18 0.49 0.57 0.87 -0.36 -0.67 113.55 114.04 1ucp h SER 58 Ca -0.18 -0.25 0.00 0.00 -1.23 0.00 0.00 61.79 60.13 1ucp h SER 58 Cb 1.47 -0.05 0.00 0.00 -0.44 0.00 0.00 62.40 63.38 1ucp h SER 58 CO 0.04 0.39 0.00 0.33 -0.53 0.00 0.00 176.83 177.06 1ucp n PHE 59 N -4.84 0.58 0.00 2.24 7.35 0.94 -4.49 117.46 119.24 1ucp n PHE 59 Ca -0.06 0.25 0.00 0.00 -0.76 0.00 0.00 57.45 56.88 1ucp n PHE 59 Cb 0.17 -0.90 0.00 0.00 0.35 0.00 0.00 39.48 39.10 1ucp n PHE 59 CO 0.00 0.00 0.00 0.66 -0.76 0.00 0.00 176.76 176.66 1ucp n TYR 60 N -2.04 0.00 -3.75 -5.13 4.02 -1.12 -4.30 117.16 104.84 1ucp n TYR 60 Ca 0.02 0.00 -0.03 0.00 -0.01 0.00 0.00 57.90 57.88 1ucp n TYR 60 Cb 0.16 0.00 -0.01 0.00 -0.02 0.00 0.00 39.34 39.47 1ucp n TYR 60 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 176.86 175.34 1ucp s LEU 61 N 0.00 -0.14 0.02 7.72 2.01 -0.27 -4.99 118.68 123.03 1ucp s LEU 61 Ca 0.00 -0.39 -0.24 0.00 0.01 0.00 0.00 54.13 53.50 1ucp s LEU 61 Cb 0.00 2.04 -0.13 0.00 0.01 0.00 0.00 46.19 48.10 1ucp s LEU 61 CO 0.00 -0.82 1.13 -0.33 1.01 0.00 0.00 176.35 177.34 1ucp h GLU 62 N 2.00 -0.84 0.18 1.70 3.07 -1.92 0.40 114.58 119.17 1ucp h GLU 62 Ca -0.25 0.06 0.00 0.00 -0.50 0.00 0.00 59.36 58.67 1ucp h GLU 62 Cb 1.23 0.19 -0.01 0.00 -0.84 0.00 0.00 28.75 29.31 1ucp h GLU 62 CO 0.27 -0.56 -0.16 1.15 -1.40 0.00 0.00 179.01 178.30 1ucp h THR 63 N -1.06 0.64 -0.75 1.13 2.02 -1.98 -0.45 112.91 112.45 1ucp h THR 63 Ca -0.09 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.11 1ucp h THR 63 Cb 0.67 0.64 -0.04 0.00 -1.74 0.00 0.00 68.15 67.68 1ucp h THR 63 CO 0.15 0.00 0.50 0.22 0.37 0.00 0.00 175.52 176.75 1ucp h TYR 64 N -0.37 0.91 0.07 3.16 5.03 -1.97 -0.65 116.97 123.16 1ucp h TYR 64 Ca -0.00 0.02 -0.00 0.00 2.58 0.00 0.00 58.73 61.33 1ucp h TYR 64 Cb 0.34 -0.31 0.00 0.00 1.55 0.00 0.00 36.73 38.31 1ucp h TYR 64 CO -0.13 0.55 -0.03 0.78 -1.32 0.00 0.00 178.16 178.00 1ucp h GLY 65 N 0.96 -0.10 1.40 1.82 0.00 -0.11 0.18 103.07 107.22 1ucp h GLY 65 Ca 0.29 0.04 -0.07 0.00 0.00 0.00 0.00 47.33 47.59 1ucp h GLY 65 CO -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 176.54 176.43 1ucp h ALA 66 N 0.52 1.16 0.20 3.60 0.00 -0.99 0.08 119.26 123.83 1ucp h ALA 66 Ca -0.01 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.64 1ucp h ALA 66 Cb 0.33 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 1ucp h ALA 66 CO 0.02 0.54 -0.11 1.49 0.00 0.00 0.00 179.25 181.19 1ucp h GLU 67 N 0.69 -0.29 -0.10 0.00 4.81 -0.96 -0.70 114.58 118.04 1ucp h GLU 67 Ca 0.14 0.02 0.04 0.00 -0.13 0.00 0.00 59.36 59.43 1ucp h GLU 67 Cb 0.42 0.06 -0.06 0.00 0.63 0.00 0.00 28.75 29.81 1ucp h GLU 67 CO 0.02 -0.19 -0.31 1.25 -0.73 0.00 0.00 179.01 179.05 1ucp h LEU 68 N -0.30 -0.95 0.04 1.64 6.46 -0.37 0.75 115.31 122.58 1ucp h LEU 68 Ca -0.02 0.14 0.03 0.00 -0.12 0.00 0.00 57.88 57.90 1ucp h LEU 68 Cb 0.24 0.40 -0.05 0.00 -0.73 0.00 0.00 40.66 40.52 1ucp h LEU 68 CO 0.03 -0.36 -0.35 0.74 -0.62 0.00 0.00 178.44 177.89 1ucp h THR 69 N -0.40 0.26 -0.17 1.05 2.02 -0.69 0.12 112.91 115.10 1ucp h THR 69 Ca 0.09 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.24 1ucp h THR 69 Cb 0.54 0.26 -0.01 0.00 -1.74 0.00 0.00 68.15 67.20 1ucp h THR 69 CO -0.32 0.00 -0.01 0.00 0.37 0.00 0.00 175.52 175.55 1ucp h ALA 70 N 0.13 1.66 0.49 6.16 0.00 -0.92 -0.48 119.26 126.29 1ucp h ALA 70 Ca 0.05 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.81 1ucp h ALA 70 Cb 0.59 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1ucp h ALA 70 CO -0.26 0.26 -0.23 -0.97 0.00 0.00 0.00 179.25 178.04 1ucp h ASN 71 N 0.25 -0.55 -0.93 0.00 -1.24 0.76 0.10 115.58 113.97 1ucp h ASN 71 Ca 0.06 -0.08 0.00 0.00 0.71 0.00 0.00 56.30 56.99 1ucp h ASN 71 Cb 0.20 0.14 -0.05 0.00 0.73 0.00 0.00 38.32 39.34 1ucp h ASN 71 CO 0.01 -0.18 0.59 0.58 -1.29 0.00 0.00 177.43 177.13 1ucp h VAL 72 N -0.99 1.25 -0.22 2.57 2.07 -0.78 0.16 116.25 120.30 1ucp h VAL 72 Ca -0.07 -0.50 -0.00 0.00 0.82 0.00 0.00 66.70 66.95 1ucp h VAL 72 Cb 0.60 -0.10 -0.01 0.00 -1.52 0.00 0.00 31.29 30.26 1ucp h VAL 72 CO 0.11 0.25 0.13 -0.07 0.02 0.00 0.00 177.57 178.01 1ucp h LEU 73 N 1.28 0.27 -1.79 2.57 3.38 -1.07 -0.74 115.31 119.21 1ucp h LEU 73 Ca 0.34 -0.06 -0.02 0.00 0.09 0.00 0.00 57.88 58.23 1ucp h LEU 73 Cb -0.10 -0.07 -0.00 0.00 0.09 0.00 0.00 40.66 40.58 1ucp h LEU 73 CO -0.07 0.26 -0.06 -0.09 0.09 0.00 0.00 178.44 178.57 1ucp h ARG 74 N 0.26 0.05 -0.01 1.13 1.12 -0.20 -0.18 114.38 116.56 1ucp h ARG 74 Ca 0.08 -0.01 -0.09 0.00 -1.11 0.00 0.00 59.98 58.85 1ucp h ARG 74 Cb 0.04 -0.01 -0.01 0.00 -0.01 0.00 0.00 29.97 29.98 1ucp h ARG 74 CO -0.01 0.12 -0.42 0.22 -3.11 0.00 0.00 179.97 176.77 1ucp h ASP 75 N 0.05 0.03 0.33 -3.80 3.58 0.13 -1.34 116.42 115.40 1ucp h ASP 75 Ca 0.01 -0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1ucp h ASP 75 Cb 0.15 -0.01 0.00 0.00 1.72 0.00 0.00 39.33 41.19 1ucp h ASP 75 CO 0.01 0.44 0.00 0.23 -2.88 0.00 0.00 179.24 177.04 1ucp n MET 76 N -4.04 0.03 -0.62 0.28 2.81 -0.10 -4.84 117.12 110.65 1ucp n MET 76 Ca -0.02 0.29 0.00 0.00 -1.81 0.00 0.00 57.70 56.16 1ucp n MET 76 Cb 0.45 -1.50 0.00 0.00 -0.71 0.00 0.00 33.22 31.46 1ucp n MET 76 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 1ucp n GLY 77 N -0.39 0.98 3.69 3.03 0.00 -0.50 -5.04 105.19 106.96 1ucp n GLY 77 Ca 0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 1ucp n GLY 77 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1ucp s LEU 78 N 0.00 4.30 0.00 0.99 0.20 -1.11 -4.93 118.68 118.13 1ucp s LEU 78 Ca 0.00 1.88 0.00 0.00 0.69 0.00 0.00 54.13 56.70 1ucp s LEU 78 Cb 0.00 -3.56 0.00 0.00 -0.43 0.00 0.00 46.19 42.20 1ucp s LEU 78 CO 0.00 -0.57 0.00 0.00 -0.29 0.00 0.00 176.35 175.49 1ucp n GLN 79 N 4.95 2.16 0.22 1.98 10.64 -1.26 -3.27 117.38 132.81 1ucp n GLN 79 Ca 0.11 0.00 -0.09 0.00 -1.83 0.00 0.00 57.00 55.19 1ucp n GLN 79 Cb 0.46 -0.94 -0.04 0.00 -0.86 0.00 0.00 30.24 28.85 1ucp n GLN 79 CO 0.00 0.00 0.00 1.05 -1.83 0.00 0.00 177.06 176.28 1ucp h GLU 80 N 0.00 -0.57 -0.52 2.61 4.11 -1.99 -1.96 114.58 116.25 1ucp h GLU 80 Ca 0.00 0.04 0.02 0.00 0.07 0.00 0.00 59.36 59.49 1ucp h GLU 80 Cb 0.46 0.13 -0.03 0.00 0.50 0.00 0.00 28.75 29.81 1ucp h GLU 80 CO 0.00 -0.38 0.35 1.98 0.07 0.00 0.00 179.01 181.02 1ucp h MET 81 N -0.79 0.61 0.09 1.06 -1.53 -1.98 -1.29 114.93 111.10 1ucp h MET 81 Ca -0.06 -0.04 0.02 0.00 -3.44 0.00 0.00 59.70 56.18 1ucp h MET 81 Cb 0.46 -0.14 -0.03 0.00 -0.55 0.00 0.00 31.60 31.34 1ucp h MET 81 CO 0.10 0.40 -0.20 0.00 0.14 0.00 0.00 176.91 177.35 1ucp h ALA 82 N 1.69 -0.32 -0.36 0.39 0.00 -1.76 0.32 119.26 119.22 1ucp h ALA 82 Ca 0.20 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.97 1ucp h ALA 82 Cb 0.05 0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1ucp h ALA 82 CO -0.05 -0.72 -0.25 0.78 0.00 0.00 0.00 179.25 179.01 1ucp h GLY 83 N -0.37 0.87 0.99 0.00 0.00 -0.97 -1.74 103.07 101.85 1ucp h GLY 83 Ca 0.03 -0.83 -0.00 0.00 0.00 0.00 0.00 47.33 46.53 1ucp h GLY 83 CO -0.12 0.75 0.30 1.46 0.00 0.00 0.00 176.54 178.94 1ucp h GLN 84 N 0.59 0.65 -0.67 4.80 1.08 -1.14 -2.03 115.11 118.39 1ucp h GLN 84 Ca 0.07 -0.05 0.00 0.00 -1.45 0.00 0.00 58.65 57.22 1ucp h GLN 84 Cb 0.81 -0.14 -0.03 0.00 -0.05 0.00 0.00 27.48 28.07 1ucp h GLN 84 CO 0.07 0.46 0.43 1.25 -0.95 0.00 0.00 178.83 180.09 1ucp h LEU 85 N 0.65 0.78 0.14 1.46 5.85 -0.27 0.50 115.31 124.42 1ucp h LEU 85 Ca 0.17 -0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.88 1ucp h LEU 85 Cb -0.03 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 40.77 1ucp h LEU 85 CO -0.03 0.58 -0.25 -0.61 -0.34 0.00 0.00 178.44 177.79 1ucp h GLN 86 N 0.91 -0.45 0.00 1.25 4.15 -1.13 -1.31 115.11 118.54 1ucp h GLN 86 Ca 0.24 0.03 -0.09 0.00 0.77 0.00 0.00 58.65 59.60 1ucp h GLN 86 Cb -0.08 0.10 -0.01 0.00 0.21 0.00 0.00 27.48 27.70 1ucp h GLN 86 CO -0.05 -0.30 -0.45 0.00 -1.93 0.00 0.00 178.83 176.10 1ucp h ALA 87 N 0.27 1.20 -0.52 3.38 0.00 -0.92 -0.11 119.26 122.55 1ucp h ALA 87 Ca 0.02 -0.41 -0.03 0.00 0.00 0.00 0.00 54.91 54.49 1ucp h ALA 87 Cb 0.48 -0.07 -0.03 0.00 0.00 0.00 0.00 17.79 18.17 1ucp h ALA 87 CO -0.13 0.56 0.18 0.00 0.00 0.00 0.00 179.25 179.86 1ucp h ALA 88 N 1.55 1.34 0.15 0.00 0.00 0.36 0.42 119.26 123.08 1ucp h ALA 88 Ca -0.00 -0.16 -0.32 0.00 0.00 0.00 0.00 54.91 54.43 1ucp h ALA 88 Cb 0.83 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.41 1ucp h ALA 88 CO 0.06 0.48 -1.56 1.15 0.00 0.00 0.00 179.25 179.38 1ucp h THR 89 N 0.75 1.14 -1.57 0.00 2.02 -1.03 -3.45 112.91 110.78 1ucp h THR 89 Ca 0.18 -2.73 -0.33 0.00 0.77 0.00 0.00 66.41 64.29 1ucp h THR 89 Cb 0.19 2.81 -0.25 0.00 -1.74 0.00 0.00 68.15 69.16 1ucp h THR 89 CO -0.01 0.83 -0.69 -2.28 0.37 0.00 0.00 175.52 173.74 1ucp s HIS 90 N -2.61 -0.50 -2.00 3.16 5.04 -0.07 -4.67 115.29 113.64 1ucp s HIS 90 Ca -0.10 -1.28 0.20 0.00 -1.54 0.00 0.00 55.06 52.33 1ucp s HIS 90 Cb 0.06 -0.19 1.17 0.00 0.04 0.00 0.00 32.58 33.65 1ucp s HIS 90 CO 0.87 -1.09 1.56 0.94 -2.34 0.00 0.00 174.74 174.67