#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kga n ALA 2 N 0.00 3.00 -3.26 -5.12 0.00 -1.26 -5.03 120.51 108.84 2kga n ALA 2 Ca 0.00 0.00 -0.39 0.00 0.00 0.00 0.00 53.44 53.05 2kga n ALA 2 Cb 0.00 0.02 -0.11 0.00 0.00 0.00 0.00 19.45 19.37 2kga n ALA 2 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 2kga s THR 3 N -1.29 4.11 -0.19 0.00 -4.23 -1.26 -5.05 115.64 107.72 2kga s THR 3 Ca 0.00 -1.33 -0.11 0.00 -1.18 0.00 0.00 61.69 59.07 2kga s THR 3 Cb 0.00 -3.47 -0.05 0.00 1.34 0.00 0.00 72.50 70.32 2kga s THR 3 CO 0.00 -0.42 0.17 -0.76 -0.54 0.00 0.00 174.62 173.07 2kga s LEU 4 N 1.41 4.22 -0.17 4.79 1.43 -1.26 -5.03 118.68 124.07 2kga s LEU 4 Ca 0.02 0.31 -0.27 0.00 -1.03 0.00 0.00 54.13 53.16 2kga s LEU 4 Cb -0.22 -2.16 -0.01 0.00 0.03 0.00 0.00 46.19 43.83 2kga s LEU 4 CO 0.02 0.16 0.91 -0.22 0.23 0.00 0.00 176.35 177.45 2kga s LEU 5 N 0.37 4.17 0.55 1.79 0.20 -1.26 -4.99 118.68 119.51 2kga s LEU 5 Ca 0.10 1.28 0.07 0.00 0.69 0.00 0.00 54.13 56.27 2kga s LEU 5 Cb -0.12 -3.36 0.06 0.00 -0.43 0.00 0.00 46.19 42.34 2kga s LEU 5 CO -0.00 -0.47 0.54 0.42 -0.29 0.00 0.00 176.35 176.55 2kga s THR 6 N 2.37 1.84 0.40 3.68 -4.23 -1.26 -4.92 115.64 113.52 2kga s THR 6 Ca 0.41 -1.31 0.11 0.00 -1.18 0.00 0.00 61.69 59.72 2kga s THR 6 Cb -0.17 -2.15 0.32 0.00 1.34 0.00 0.00 72.50 71.84 2kga s THR 6 CO 0.12 0.00 1.95 0.74 -0.54 0.00 0.00 174.62 176.89 2kga h THR 7 N 0.55 0.91 -0.03 3.99 2.02 -1.96 0.17 112.91 118.56 2kga h THR 7 Ca -0.34 -0.19 -0.00 0.00 0.77 0.00 0.00 66.41 66.65 2kga h THR 7 Cb 1.30 0.31 -0.00 0.00 -1.74 0.00 0.00 68.15 68.02 2kga h THR 7 CO 0.51 0.10 0.02 -0.78 0.37 0.00 0.00 175.52 175.74 2kga h ASP 8 N 0.55 0.04 0.04 4.18 3.58 -1.94 0.15 116.42 123.02 2kga h ASP 8 Ca 0.32 -0.08 -0.07 0.00 0.42 0.00 0.00 57.03 57.61 2kga h ASP 8 Cb 0.51 -0.01 -0.01 0.00 1.72 0.00 0.00 39.33 41.54 2kga h ASP 8 CO -0.11 0.11 -0.22 0.44 -2.88 0.00 0.00 179.24 176.59 2kga h ASP 9 N -0.04 0.31 0.01 2.28 3.32 -1.57 0.43 116.42 121.16 2kga h ASP 9 Ca 0.01 -0.09 -0.00 0.00 0.02 0.00 0.00 57.03 56.97 2kga h ASP 9 Cb 0.08 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 39.55 2kga h ASP 9 CO -0.00 0.54 -0.01 0.25 -1.72 0.00 0.00 179.24 178.30 2kga h LEU 10 N 0.29 -0.01 -0.59 1.55 5.85 -0.50 -1.94 115.31 119.96 2kga h LEU 10 Ca 0.05 -0.23 0.11 0.00 0.84 0.00 0.00 57.88 58.64 2kga h LEU 10 Cb 0.55 0.00 -0.08 0.00 0.37 0.00 0.00 40.66 41.50 2kga h LEU 10 CO 0.04 0.23 0.12 -0.09 -0.34 0.00 0.00 178.44 178.39 2kga h ARG 11 N -0.25 0.24 -0.10 1.25 2.43 0.11 -1.28 114.38 116.77 2kga h ARG 11 Ca -0.00 -0.01 0.04 0.00 -0.81 0.00 0.00 59.98 59.19 2kga h ARG 11 Cb 0.25 -0.06 -0.04 0.00 -0.42 0.00 0.00 29.97 29.70 2kga h ARG 11 CO 0.00 0.16 -0.16 0.00 -1.51 0.00 0.00 179.97 178.47 2kga h ARG 12 N 0.25 -0.20 -0.21 0.20 2.47 -0.61 0.56 114.38 116.84 2kga h ARG 12 Ca 0.31 0.01 -0.02 0.00 -1.26 0.00 0.00 59.98 59.02 2kga h ARG 12 Cb 0.45 0.05 -0.01 0.00 -1.65 0.00 0.00 29.97 28.81 2kga h ARG 12 CO -0.39 -0.13 0.06 0.00 0.56 0.00 0.00 179.97 180.07 2kga h ALA 13 N 0.82 0.27 -0.26 0.04 0.00 -1.04 -2.41 119.26 116.68 2kga h ALA 13 Ca 0.08 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 2kga h ALA 13 Cb 0.33 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 2kga h ALA 13 CO -0.22 -0.10 0.06 -0.07 0.00 0.00 0.00 179.25 178.92 2kga h LEU 14 N 0.17 0.40 -1.74 0.00 -0.00 -0.91 -1.14 115.31 112.09 2kga h LEU 14 Ca 0.07 -0.23 -0.02 0.00 -0.00 0.00 0.00 57.88 57.70 2kga h LEU 14 Cb 0.24 -0.11 -0.00 0.00 -0.00 0.00 0.00 40.66 40.79 2kga h LEU 14 CO -0.00 0.53 -0.09 1.62 -0.00 0.00 0.00 178.44 180.50 2kga h VAL 15 N 0.26 0.31 0.05 1.22 3.04 0.18 0.38 116.25 121.69 2kga h VAL 15 Ca 0.08 -0.59 -0.29 0.00 -1.01 0.00 0.00 66.70 64.89 2kga h VAL 15 Cb 0.28 1.44 -0.03 0.00 -2.01 0.00 0.00 31.29 30.98 2kga h VAL 15 CO 0.00 0.09 -1.59 -0.33 -1.01 0.00 0.00 177.57 174.73 2kga h GLU 16 N 0.00 0.11 0.23 4.17 5.08 -1.28 -3.36 114.58 119.52 2kga h GLU 16 Ca -0.00 -0.18 -0.31 0.00 -1.00 0.00 0.00 59.36 57.87 2kga h GLU 16 Cb 0.44 0.07 0.03 0.00 0.50 0.00 0.00 28.75 29.79 2kga h GLU 16 CO 0.01 0.84 -1.36 0.77 -1.00 0.00 0.00 179.01 178.27 2kga h SER 17 N 0.03 0.76 0.00 1.42 0.02 -0.46 -3.29 113.55 112.02 2kga h SER 17 Ca -0.25 -0.93 0.00 0.00 -0.84 0.00 0.00 61.79 59.77 2kga h SER 17 Cb 1.98 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 64.27 2kga h SER 17 CO 0.11 1.66 0.00 0.00 -1.14 0.00 0.00 176.83 177.46 2kga n ALA 18 N -2.72 2.81 0.30 3.77 0.00 0.13 -4.35 120.51 120.45 2kga n ALA 18 Ca -0.17 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.45 2kga n ALA 18 Cb 1.05 -1.00 0.81 0.00 0.00 0.00 0.00 19.45 20.30 2kga n ALA 18 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 2kga h GLY 19 N 3.76 0.00 -0.04 0.00 0.00 -1.71 -1.18 103.07 103.90 2kga h GLY 19 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 2kga h GLY 19 CO 0.00 0.00 -0.02 1.18 0.00 0.00 0.00 176.54 177.70 2kga n GLU 20 N -2.88 1.27 -3.74 4.80 1.02 -1.26 -4.95 120.64 114.91 2kga n GLU 20 Ca -0.00 -2.50 -0.37 0.00 -0.02 0.00 0.00 57.16 54.27 2kga n GLU 20 Cb 0.20 -1.45 -0.11 0.00 -0.02 0.00 0.00 31.44 30.06 2kga n GLU 20 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 2kga s THR 21 N -2.73 3.45 0.00 2.62 2.01 -0.45 -4.92 115.64 115.63 2kga s THR 21 Ca 0.30 -1.99 0.00 0.00 0.31 0.00 0.00 61.69 60.31 2kga s THR 21 Cb 0.26 -3.34 0.00 0.00 0.01 0.00 0.00 72.50 69.43 2kga s THR 21 CO 0.03 -0.70 0.00 -0.67 -0.69 0.00 0.00 174.62 172.59 2kga n ASP 22 N 4.65 0.00 0.00 3.53 2.03 -1.26 -4.70 116.55 120.80 2kga n ASP 22 Ca -0.03 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.28 2kga n ASP 22 Cb 0.41 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.81 2kga n ASP 22 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 2kga n GLY 23 N 0.00 0.91 2.61 0.27 0.00 -1.26 -5.05 105.19 102.67 2kga n GLY 23 Ca 0.00 0.32 -0.09 0.00 0.00 0.00 0.00 46.02 46.24 2kga n GLY 23 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2kga n THR 24 N 0.00 1.53 0.69 2.61 -2.24 -1.26 -4.72 114.28 110.88 2kga n THR 24 Ca 0.00 -3.38 0.11 0.00 -2.27 0.00 0.00 64.05 58.51 2kga n THR 24 Cb 0.00 0.46 0.04 0.00 -2.10 0.00 0.00 70.33 68.72 2kga n THR 24 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 2kga n ASP 25 N -0.46 0.64 -4.42 3.42 5.68 -1.26 -4.63 116.55 115.52 2kga n ASP 25 Ca 0.17 -0.32 -0.39 0.00 -0.50 0.00 0.00 54.79 53.75 2kga n ASP 25 Cb 0.82 0.75 -0.02 0.00 -1.14 0.00 0.00 41.12 41.53 2kga n ASP 25 CO 0.00 0.00 0.00 -0.11 -1.33 0.00 0.00 177.20 175.76 2kga n LEU 26 N -1.83 4.57 -3.99 -2.12 7.94 -1.26 -4.80 117.00 115.51 2kga n LEU 26 Ca 0.03 -3.67 -0.10 0.00 -1.11 0.00 0.00 56.01 51.16 2kga n LEU 26 Cb 0.41 -1.70 -0.04 0.00 0.53 0.00 0.00 43.42 42.62 2kga n LEU 26 CO 0.40 -0.34 0.23 -0.44 -1.11 0.00 0.00 177.39 176.13 2kga s SER 27 N 4.80 0.11 1.59 1.96 0.01 -1.26 -4.60 113.70 116.31 2kga s SER 27 Ca 0.58 -1.05 0.00 0.00 1.31 0.00 0.00 55.95 56.79 2kga s SER 27 Cb 0.04 0.64 0.00 0.00 0.21 0.00 0.00 66.02 66.92 2kga s SER 27 CO 0.08 -1.25 0.00 0.61 0.41 0.00 0.00 173.24 173.09 2kga n GLY 28 N -0.44 3.26 3.48 3.44 0.00 -1.26 -4.58 105.19 109.09 2kga n GLY 28 Ca -0.02 -0.07 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 2kga n GLY 28 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kga s ASP 29 N -4.00 4.33 0.00 1.61 2.15 -1.26 -4.80 116.67 114.70 2kga s ASP 29 Ca 0.00 -0.18 0.00 0.00 0.43 0.00 0.00 52.55 52.80 2kga s ASP 29 Cb 0.00 -1.35 0.00 0.00 -0.30 0.00 0.00 42.92 41.27 2kga s ASP 29 CO 0.00 0.26 0.29 2.22 -0.17 0.00 0.00 175.17 177.77 2kga n PHE 30 N 2.90 0.00 0.03 -5.34 -1.74 -1.26 -4.95 117.46 107.09 2kga n PHE 30 Ca -0.18 0.00 0.19 0.00 -0.56 0.00 0.00 57.45 56.90 2kga n PHE 30 Cb 0.53 0.09 0.68 0.00 1.52 0.00 0.00 39.48 42.30 2kga n PHE 30 CO 0.00 0.00 0.00 1.25 -0.56 0.00 0.00 176.76 177.45 2kga h LEU 31 N 0.00 0.01 0.00 5.98 5.85 -1.97 -2.06 115.31 123.12 2kga h LEU 31 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 2kga h LEU 31 Cb 1.02 -0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.05 2kga h LEU 31 CO 0.00 0.00 -1.42 -0.67 -0.34 0.00 0.00 178.44 176.01 2kga n ASP 32 N -4.40 0.49 -4.78 1.25 2.03 -1.26 -3.09 116.55 106.79 2kga n ASP 32 Ca 0.08 0.18 -0.39 0.00 0.52 0.00 0.00 54.79 55.18 2kga n ASP 32 Cb 0.55 1.11 -0.06 0.00 -0.72 0.00 0.00 41.12 42.00 2kga n ASP 32 CO 0.00 0.00 0.00 -0.76 -1.92 0.00 0.00 177.20 174.52 2kga s LEU 33 N -4.98 4.59 0.77 -2.67 2.01 -0.77 -4.96 118.68 112.67 2kga s LEU 33 Ca -0.04 1.67 -0.12 0.00 0.01 0.00 0.00 54.13 55.66 2kga s LEU 33 Cb 0.12 -3.35 0.05 0.00 0.01 0.00 0.00 46.19 43.02 2kga s LEU 33 CO 0.84 0.19 1.10 -0.13 1.01 0.00 0.00 176.35 179.37 2kga s ARG 34 N -1.20 2.31 0.27 1.70 3.00 -1.26 -4.22 118.95 119.55 2kga s ARG 34 Ca 0.37 0.54 -0.01 0.00 0.00 0.00 0.00 55.73 56.63 2kga s ARG 34 Cb -0.23 -1.95 0.54 0.00 0.00 0.00 0.00 34.95 33.31 2kga s ARG 34 CO 0.26 -1.44 1.77 0.74 0.00 0.00 0.00 175.30 176.63 2kga h PHE 35 N -0.95 0.80 -0.07 -0.53 0.04 -1.25 0.19 116.94 115.17 2kga h PHE 35 Ca -0.46 0.03 0.02 0.00 2.80 0.00 0.00 57.97 60.36 2kga h PHE 35 Cb 1.27 -0.23 -0.00 0.00 2.20 0.00 0.00 35.95 39.19 2kga h PHE 35 CO 0.46 0.20 0.11 1.05 -0.60 0.00 0.00 178.31 179.53 2kga h GLU 36 N 0.65 0.00 0.00 1.51 4.11 -1.81 0.26 114.58 119.30 2kga h GLU 36 Ca 0.47 0.00 -0.16 0.00 0.07 0.00 0.00 59.36 59.73 2kga h GLU 36 Cb 0.65 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.87 2kga h GLU 36 CO -0.35 0.00 -0.95 -0.44 0.07 0.00 0.00 179.01 177.34 2kga h ASP 37 N 0.00 0.00 -0.56 3.06 3.32 -0.94 -3.20 116.42 118.10 2kga h ASP 37 Ca 0.03 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.08 2kga h ASP 37 Cb 0.25 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.80 2kga h ASP 37 CO -0.00 0.69 0.00 2.30 -1.72 0.00 0.00 179.24 180.51 2kga n ILE 38 N -3.16 2.68 -1.00 0.35 -5.35 -0.51 -4.91 119.36 107.46 2kga n ILE 38 Ca -0.03 -1.43 -0.00 0.00 -0.27 0.00 0.00 62.75 61.02 2kga n ILE 38 Cb 0.84 -0.25 -0.00 0.00 -1.74 0.00 0.00 39.64 38.50 2kga n ILE 38 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2kga n GLY 39 N 0.59 0.46 3.59 3.28 0.00 -0.96 -4.97 105.19 107.18 2kga n GLY 39 Ca 0.27 -0.05 -0.42 0.00 0.00 0.00 0.00 46.02 45.82 2kga n GLY 39 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kga s TYR 40 N -1.91 3.15 0.63 1.61 1.51 0.80 -4.96 117.35 118.17 2kga s TYR 40 Ca 0.00 0.57 -0.01 0.00 -1.01 0.00 0.00 57.07 56.61 2kga s TYR 40 Cb 0.00 -3.26 0.06 0.00 -0.11 0.00 0.00 41.96 38.65 2kga s TYR 40 CO 0.00 -0.65 0.88 0.16 -1.11 0.00 0.00 175.55 174.84 2kga s ASP 41 N 1.76 4.95 0.34 2.29 -4.77 -1.26 -3.26 116.67 116.72 2kga s ASP 41 Ca 0.29 0.04 0.10 0.00 -3.30 0.00 0.00 52.55 49.68 2kga s ASP 41 Cb -0.14 -0.75 0.85 0.00 -1.09 0.00 0.00 42.92 41.78 2kga s ASP 41 CO 0.15 -1.42 1.81 0.77 0.70 0.00 0.00 175.17 177.18 2kga h SER 42 N -0.23 0.67 0.03 2.11 4.64 -1.98 0.25 113.55 119.03 2kga h SER 42 Ca -0.42 0.08 -0.13 0.00 -0.47 0.00 0.00 61.79 60.85 2kga h SER 42 Cb 1.29 -0.05 0.01 0.00 -0.31 0.00 0.00 62.40 63.35 2kga h SER 42 CO 0.52 0.25 -0.54 0.25 -0.87 0.00 0.00 176.83 176.44 2kga h LEU 43 N 0.66 0.43 -1.50 5.97 6.46 -2.00 -1.85 115.31 123.49 2kga h LEU 43 Ca 0.54 -0.81 -0.05 0.00 -0.12 0.00 0.00 57.88 57.44 2kga h LEU 43 Cb 0.97 -0.13 -0.01 0.00 -0.73 0.00 0.00 40.66 40.76 2kga h LEU 43 CO -0.30 1.19 -0.24 0.00 -0.62 0.00 0.00 178.44 178.47 2kga h ALA 44 N 0.25 1.59 -0.43 1.25 0.00 -1.87 -1.99 119.26 118.05 2kga h ALA 44 Ca -0.07 -0.22 -0.07 0.00 0.00 0.00 0.00 54.91 54.54 2kga h ALA 44 Cb 1.29 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 19.02 2kga h ALA 44 CO 0.11 0.31 0.00 1.25 0.00 0.00 0.00 179.25 180.92 2kga h LEU 45 N 0.02 0.74 -1.18 0.00 5.85 -0.85 -1.83 115.31 118.06 2kga h LEU 45 Ca 0.00 -0.31 -0.08 0.00 0.84 0.00 0.00 57.88 58.34 2kga h LEU 45 Cb 0.43 -0.20 -0.01 0.00 0.37 0.00 0.00 40.66 41.25 2kga h LEU 45 CO 0.03 0.87 -0.30 0.00 -0.34 0.00 0.00 178.44 178.70 2kga h MET 46 N 0.60 0.18 -0.67 1.25 -0.00 -0.63 -1.19 114.93 114.46 2kga h MET 46 Ca 0.12 -0.06 -0.04 0.00 -0.00 0.00 0.00 59.70 59.72 2kga h MET 46 Cb 0.48 -0.01 -0.03 0.00 -0.00 0.00 0.00 31.60 32.04 2kga h MET 46 CO 0.02 0.47 0.26 0.93 -0.00 0.00 0.00 176.91 178.59 2kga h GLU 47 N 0.16 1.01 0.35 -0.10 5.08 -1.12 0.10 114.58 120.06 2kga h GLU 47 Ca 0.02 -0.19 -0.02 0.00 -1.00 0.00 0.00 59.36 58.18 2kga h GLU 47 Cb 0.62 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.71 2kga h GLU 47 CO 0.05 0.85 -0.17 1.15 -1.00 0.00 0.00 179.01 179.89 2kga h THR 48 N 0.96 0.66 -0.35 1.13 2.02 -0.76 -0.43 112.91 116.14 2kga h THR 48 Ca 0.22 -0.11 0.05 0.00 0.77 0.00 0.00 66.41 67.34 2kga h THR 48 Cb 0.22 0.72 -0.05 0.00 -1.74 0.00 0.00 68.15 67.31 2kga h THR 48 CO -0.02 0.02 0.08 0.00 0.37 0.00 0.00 175.52 175.98 2kga h ALA 49 N 0.10 0.38 -0.67 6.16 0.00 -1.04 -1.02 119.26 123.18 2kga h ALA 49 Ca -0.05 0.06 0.06 0.00 0.00 0.00 0.00 54.91 54.98 2kga h ALA 49 Cb 0.40 0.07 -0.05 0.00 0.00 0.00 0.00 17.79 18.21 2kga h ALA 49 CO 0.08 -0.32 0.37 0.00 0.00 0.00 0.00 179.25 179.38 2kga h ALA 50 N 1.26 0.89 -0.69 0.00 0.00 -0.67 0.13 119.26 120.17 2kga h ALA 50 Ca 0.17 0.01 -0.06 0.00 0.00 0.00 0.00 54.91 55.03 2kga h ALA 50 Cb 0.18 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 2kga h ALA 50 CO -0.21 0.06 0.20 -0.09 0.00 0.00 0.00 179.25 179.20 2kga h ARG 51 N 0.69 1.08 -0.28 0.00 2.43 -0.50 -0.12 114.38 117.68 2kga h ARG 51 Ca 0.30 -0.24 -0.17 0.00 -0.81 0.00 0.00 59.98 59.06 2kga h ARG 51 Cb 0.17 -0.16 -0.00 0.00 -0.42 0.00 0.00 29.97 29.57 2kga h ARG 51 CO -0.18 0.94 -0.50 -0.07 -1.51 0.00 0.00 179.97 178.65 2kga h LEU 52 N 1.04 0.87 -0.94 3.80 3.38 -0.40 -1.58 115.31 121.48 2kga h LEU 52 Ca 0.22 -0.45 -0.01 0.00 0.09 0.00 0.00 57.88 57.73 2kga h LEU 52 Cb 0.32 -0.25 -0.04 0.00 0.09 0.00 0.00 40.66 40.78 2kga h LEU 52 CO -0.00 1.22 0.51 -0.33 0.09 0.00 0.00 178.44 179.92 2kga h GLU 53 N 0.62 1.25 0.81 1.13 5.08 -0.42 0.19 114.58 123.24 2kga h GLU 53 Ca 0.03 -0.14 -0.04 0.00 -1.00 0.00 0.00 59.36 58.21 2kga h GLU 53 Cb 1.08 -0.25 0.01 0.00 0.50 0.00 0.00 28.75 30.09 2kga h GLU 53 CO 0.11 0.90 -0.39 1.03 -1.00 0.00 0.00 179.01 179.66 2kga h SER 54 N 1.26 -0.93 0.30 1.42 0.87 -0.79 -1.24 113.55 114.45 2kga h SER 54 Ca 0.32 0.02 -0.01 0.00 -1.23 0.00 0.00 61.79 60.89 2kga h SER 54 Cb 0.00 0.24 0.00 0.00 -0.44 0.00 0.00 62.40 62.20 2kga h SER 54 CO -0.05 -0.62 -0.14 -0.09 -0.53 0.00 0.00 176.83 175.39 2kga h ARG 55 N -1.17 -0.39 0.00 2.24 2.43 -1.20 -3.28 114.38 113.01 2kga h ARG 55 Ca -0.11 0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.08 2kga h ARG 55 Cb 0.85 0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 30.49 2kga h ARG 55 CO 0.18 -0.09 -0.03 1.88 -1.51 0.00 0.00 179.97 180.41 2kga h TYR 56 N -0.70 0.00 -2.22 2.20 -1.99 -1.06 -3.47 116.97 109.72 2kga h TYR 56 Ca -0.04 0.00 -0.03 0.00 2.00 0.00 0.00 58.73 60.66 2kga h TYR 56 Cb 0.48 0.00 0.02 0.00 2.00 0.00 0.00 36.73 39.23 2kga h TYR 56 CO 0.02 0.03 -0.07 0.41 -0.00 0.00 0.00 178.16 178.54 2kga n GLY 57 N 0.81 0.43 3.57 3.88 0.00 -0.49 -5.06 105.19 108.33 2kga n GLY 57 Ca 0.03 -0.45 -0.26 0.00 0.00 0.00 0.00 46.02 45.34 2kga n GLY 57 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kga s VAL 58 N -3.03 1.36 -0.13 1.61 -7.23 -1.04 -4.82 120.40 107.11 2kga s VAL 58 Ca 0.01 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.14 2kga s VAL 58 Cb -0.00 -2.68 0.06 0.00 0.56 0.00 0.00 36.38 34.31 2kga s VAL 58 CO 0.07 0.00 0.12 -0.44 -0.31 0.00 0.00 175.10 174.54 2kga s SER 59 N -3.65 1.65 -0.26 4.85 0.01 -1.26 -4.60 113.70 110.45 2kga s SER 59 Ca 0.29 -0.24 -0.15 0.00 1.31 0.00 0.00 55.95 57.16 2kga s SER 59 Cb 0.07 -0.03 -0.04 0.00 0.21 0.00 0.00 66.02 66.23 2kga s SER 59 CO 0.14 -0.31 0.37 -0.63 0.41 0.00 0.00 173.24 173.22 2kga s ILE 60 N 2.20 5.18 0.45 1.44 1.01 -1.26 -5.06 121.20 125.16 2kga s ILE 60 Ca 0.04 0.57 -0.25 0.00 0.00 0.00 0.00 60.65 61.01 2kga s ILE 60 Cb -0.14 -3.70 -0.08 0.00 0.01 0.00 0.00 42.46 38.55 2kga s ILE 60 CO -0.08 0.17 1.38 -2.84 0.00 0.00 0.00 174.94 173.57 2kga s PRO 61 N 1.98 3.70 0.26 2.79 0.02 -1.26 -4.82 135.00 137.67 2kga s PRO 61 Ca 0.15 2.30 -0.04 0.00 0.02 0.00 0.00 61.00 63.44 2kga s PRO 61 Cb -0.16 -2.63 0.36 0.00 0.02 0.00 0.00 34.50 32.09 2kga s PRO 61 CO 0.10 -0.77 1.91 -0.44 -0.33 0.00 0.00 177.00 177.47 2kga h ASP 62 N 2.31 1.08 0.79 2.53 3.32 -1.98 0.80 116.42 125.27 2kga h ASP 62 Ca -0.50 -0.01 -0.09 0.00 0.02 0.00 0.00 57.03 56.44 2kga h ASP 62 Cb 1.26 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 40.56 2kga h ASP 62 CO 0.61 0.73 -0.44 -2.24 -1.72 0.00 0.00 179.24 176.19 2kga h ASP 63 N 1.25 0.00 0.29 6.45 2.03 -1.98 -1.58 116.42 122.87 2kga h ASP 63 Ca 0.40 0.00 -0.27 0.00 -0.73 0.00 0.00 57.03 56.43 2kga h ASP 63 Cb 0.02 0.00 0.02 0.00 -0.83 0.00 0.00 39.33 38.54 2kga h ASP 63 CO -0.13 0.44 -1.16 0.58 -1.03 0.00 0.00 179.24 177.94 2kga h VAL 64 N 0.00 1.36 0.00 4.15 2.07 -1.45 -2.81 116.25 119.57 2kga h VAL 64 Ca -0.00 -2.58 -0.02 0.00 0.82 0.00 0.00 66.70 64.92 2kga h VAL 64 Cb 0.95 2.66 -0.00 0.00 -1.52 0.00 0.00 31.29 33.38 2kga h VAL 64 CO 0.06 0.77 -0.08 0.00 0.02 0.00 0.00 177.57 178.34 2kga h ALA 65 N 0.48 1.78 0.00 1.67 0.00 -0.55 -1.10 119.26 121.54 2kga h ALA 65 Ca -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.69 2kga h ALA 65 Cb 1.83 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 19.61 2kga h ALA 65 CO 0.21 0.10 0.00 0.78 0.00 0.00 0.00 179.25 180.34 2kga h GLY 66 N 0.28 0.00 -0.37 0.00 0.00 -1.12 -3.26 103.07 98.59 2kga h GLY 66 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 2kga h GLY 66 CO 0.01 0.00 -0.41 -0.96 0.00 0.00 0.00 176.54 175.18 2kga n ARG 67 N -2.35 0.97 -2.89 4.80 1.85 -0.43 -4.73 116.66 113.87 2kga n ARG 67 Ca 0.05 -0.71 -0.44 0.00 -1.00 0.00 0.00 57.85 55.76 2kga n ARG 67 Cb 0.44 -1.49 -0.03 0.00 -1.05 0.00 0.00 32.46 30.33 2kga n ARG 67 CO 0.00 0.00 0.00 0.14 -0.01 0.00 0.00 177.63 177.76 2kga s VAL 68 N -2.53 4.60 -0.08 8.89 -7.23 -1.17 -4.75 120.40 118.13 2kga s VAL 68 Ca 0.20 -1.26 -0.06 0.00 -1.81 0.00 0.00 61.98 59.05 2kga s VAL 68 Cb 0.18 -4.77 -0.27 0.00 0.56 0.00 0.00 36.38 32.08 2kga s VAL 68 CO 0.57 -1.51 0.54 0.44 -0.31 0.00 0.00 175.10 174.83 2kga h ASP 69 N 9.05 0.43 -2.91 4.85 5.19 -1.90 -3.47 116.42 127.67 2kga h ASP 69 Ca 0.06 -0.81 -0.61 0.00 -0.62 0.00 0.00 57.03 55.05 2kga h ASP 69 Cb 1.03 -0.14 -0.05 0.00 0.18 0.00 0.00 39.33 40.35 2kga h ASP 69 CO 1.14 1.71 -0.52 0.42 -3.12 0.00 0.00 179.24 178.86 2kga s THR 70 N -2.58 5.10 0.56 0.35 -4.23 -1.26 -0.76 115.64 112.82 2kga s THR 70 Ca -0.17 -0.58 0.24 0.00 -1.18 0.00 0.00 61.69 60.00 2kga s THR 70 Cb 0.06 -3.51 0.32 0.00 1.34 0.00 0.00 72.50 70.71 2kga s THR 70 CO 0.81 0.08 2.20 -0.65 -0.54 0.00 0.00 174.62 176.53 2kga h PRO 71 N 2.94 0.00 -0.30 3.99 0.11 -1.73 -2.11 132.00 134.90 2kga h PRO 71 Ca -0.46 0.00 0.07 0.00 0.11 0.00 0.00 66.00 65.72 2kga h PRO 71 Cb 1.17 0.00 -0.08 0.00 0.11 0.00 0.00 31.00 32.20 2kga h PRO 71 CO 0.71 0.00 -0.29 -0.09 -0.21 0.00 0.00 178.00 178.13 2kga h ARG 72 N 0.00 -0.26 -0.59 1.05 2.43 -1.89 0.47 114.38 115.58 2kga h ARG 72 Ca 0.01 0.02 -0.04 0.00 -0.81 0.00 0.00 59.98 59.15 2kga h ARG 72 Cb 0.03 0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 29.61 2kga h ARG 72 CO -0.00 -0.17 0.20 0.93 -1.51 0.00 0.00 179.97 179.42 2kga h GLU 73 N -0.27 0.91 -0.16 0.20 4.39 -1.73 -0.88 114.58 117.05 2kga h GLU 73 Ca 0.15 -0.19 -0.03 0.00 0.34 0.00 0.00 59.36 59.63 2kga h GLU 73 Cb 0.51 -0.14 -0.01 0.00 -0.10 0.00 0.00 28.75 29.02 2kga h GLU 73 CO -0.45 0.81 -0.01 1.25 -1.16 0.00 0.00 179.01 179.45 2kga h LEU 74 N 0.84 0.28 -0.06 1.33 7.12 -1.25 -0.34 115.31 123.22 2kga h LEU 74 Ca 0.19 -0.32 0.04 0.00 0.13 0.00 0.00 57.88 57.92 2kga h LEU 74 Cb 0.26 -0.08 -0.04 0.00 -0.53 0.00 0.00 40.66 40.27 2kga h LEU 74 CO -0.01 0.53 -0.20 0.25 -0.13 0.00 0.00 178.44 178.89 2kga h LEU 75 N 0.02 -0.59 -0.85 2.25 5.85 0.06 -0.65 115.31 121.40 2kga h LEU 75 Ca 0.04 0.09 0.02 0.00 0.84 0.00 0.00 57.88 58.88 2kga h LEU 75 Cb 0.40 0.26 -0.05 0.00 0.37 0.00 0.00 40.66 41.64 2kga h LEU 75 CO 0.01 -0.25 0.55 -0.78 -0.34 0.00 0.00 178.44 177.63 2kga h ASP 76 N -0.28 0.93 -0.36 1.25 1.82 -1.06 -1.22 116.42 117.49 2kga h ASP 76 Ca 0.08 -0.01 -0.04 0.00 -0.39 0.00 0.00 57.03 56.67 2kga h ASP 76 Cb 0.39 -0.22 -0.01 0.00 0.68 0.00 0.00 39.33 40.17 2kga h ASP 76 CO -0.23 0.65 0.07 0.25 -1.61 0.00 0.00 179.24 178.38 2kga h LEU 77 N 1.09 0.55 0.35 2.28 7.12 -0.50 0.17 115.31 126.38 2kga h LEU 77 Ca 0.33 -0.24 -0.02 0.00 0.13 0.00 0.00 57.88 58.08 2kga h LEU 77 Cb -0.05 -0.15 0.00 0.00 -0.53 0.00 0.00 40.66 39.94 2kga h LEU 77 CO -0.10 0.66 -0.17 0.40 -0.13 0.00 0.00 178.44 179.10 2kga h ILE 78 N 0.43 0.66 -0.22 4.05 1.08 -0.71 -0.38 117.51 122.41 2kga h ILE 78 Ca 0.11 -0.30 -0.04 0.00 -0.39 0.00 0.00 64.86 64.24 2kga h ILE 78 Cb 0.33 0.82 -0.01 0.00 -3.07 0.00 0.00 36.82 34.88 2kga h ILE 78 CO 0.00 0.06 -0.03 0.78 -0.69 0.00 0.00 178.15 178.28 2kga h ASN 79 N -0.64 0.31 -0.50 1.72 2.35 -1.26 0.06 115.58 117.62 2kga h ASN 79 Ca -0.05 -0.05 -0.07 0.00 -0.55 0.00 0.00 56.30 55.58 2kga h ASN 79 Cb 0.46 -0.08 -0.02 0.00 0.05 0.00 0.00 38.32 38.73 2kga h ASN 79 CO 0.08 0.39 0.07 1.23 -1.65 0.00 0.00 177.43 177.55 2kga h GLY 80 N 0.68 0.96 1.18 2.83 0.00 -0.34 0.16 103.07 108.53 2kga h GLY 80 Ca 0.07 -0.61 -0.20 0.00 0.00 0.00 0.00 47.33 46.59 2kga h GLY 80 CO 0.01 0.57 -0.64 0.00 0.00 0.00 0.00 176.54 176.48 2kga h ALA 81 N 1.23 0.41 -0.63 3.60 0.00 -0.10 -2.56 119.26 121.21 2kga h ALA 81 Ca 0.17 -0.55 -0.04 0.00 0.00 0.00 0.00 54.91 54.49 2kga h ALA 81 Cb 0.41 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.11 2kga h ALA 81 CO 0.01 0.68 0.22 -0.07 0.00 0.00 0.00 179.25 180.09 2kga h LEU 82 N 0.62 0.87 -0.85 0.00 3.38 -0.71 0.16 115.31 118.77 2kga h LEU 82 Ca -0.01 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.80 2kga h LEU 82 Cb 1.25 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 41.74 2kga h LEU 82 CO 0.14 0.80 0.43 0.00 0.09 0.00 0.00 178.44 179.90 2kga h ALA 83 N 1.32 1.10 -0.28 1.53 0.00 -0.59 -2.57 119.26 119.77 2kga h ALA 83 Ca 0.21 -0.15 -0.19 0.00 0.00 0.00 0.00 54.91 54.78 2kga h ALA 83 Cb 0.23 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 17.68 2kga h ALA 83 CO -0.01 0.64 -0.56 0.93 0.00 0.00 0.00 179.25 180.25 2kga h GLU 84 N 1.21 0.86 -1.53 0.00 4.39 -1.00 -3.50 114.58 115.01 2kga h GLU 84 Ca 0.30 -0.55 0.00 0.00 0.34 0.00 0.00 59.36 59.45 2kga h GLU 84 Cb 0.08 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 28.80 2kga h GLU 84 CO -0.04 1.18 -0.37 0.00 -1.16 0.00 0.00 179.01 178.62 2kga n ALA 85 N -2.57 -1.80 1.85 3.43 0.00 0.51 -5.11 120.51 116.82 2kga n ALA 85 Ca -0.04 0.19 0.15 0.00 0.00 0.00 0.00 53.44 53.74 2kga n ALA 85 Cb 0.63 -0.87 0.82 0.00 0.00 0.00 0.00 19.45 20.03 2kga n ALA 85 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50