#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 0.00 -3.45 3.17 0.00 -1.26 -4.41 120.51 114.56 2kga n ALA 2 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 53.44 53.06 2kga n ALA 2 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.34 2kga n ALA 2 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2kga s THR 3 N 0.00 3.80 0.32 0.00 2.01 -1.26 -5.07 115.64 115.44 2kga s THR 3 Ca 0.00 -1.54 -0.27 0.00 0.31 0.00 0.00 61.69 60.19 2kga s THR 3 Cb 0.00 -3.36 -0.10 0.00 0.01 0.00 0.00 72.50 69.05 2kga s THR 3 CO 0.00 -0.48 0.98 -0.76 -0.69 0.00 0.00 174.62 173.67 2kga s LEU 4 N 1.33 4.37 -0.26 4.42 1.43 -1.26 -5.03 118.68 123.69 2kga s LEU 4 Ca 0.03 1.93 -0.11 0.00 -1.03 0.00 0.00 54.13 54.96 2kga s LEU 4 Cb -0.22 -3.95 -0.05 0.00 0.03 0.00 0.00 46.19 42.00 2kga s LEU 4 CO 0.00 -0.12 0.17 -0.22 0.23 0.00 0.00 176.35 176.41 2kga s LEU 5 N -1.97 4.05 0.00 1.79 0.20 -1.26 -5.08 118.68 116.41 2kga s LEU 5 Ca 0.50 0.05 0.00 0.00 0.69 0.00 0.00 54.13 55.37 2kga s LEU 5 Cb -0.22 -2.10 0.00 0.00 -0.43 0.00 0.00 46.19 43.44 2kga s LEU 5 CO 0.27 0.02 0.00 0.35 -0.29 0.00 0.00 176.35 176.70 2kga n THR 6 N 4.60 0.00 -0.02 3.68 -2.24 -1.26 -4.85 114.28 114.20 2kga n THR 6 Ca -0.15 0.00 -0.09 0.00 -2.27 0.00 0.00 64.05 61.54 2kga n THR 6 Cb 0.52 -0.79 -0.02 0.00 -2.10 0.00 0.00 70.33 67.93 2kga n THR 6 CO 0.00 0.00 0.00 0.74 -0.57 0.00 0.00 175.07 175.24 2kga h THR 7 N 0.20 0.50 -0.98 4.28 2.02 -1.99 0.05 112.91 117.00 2kga h THR 7 Ca 0.00 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.20 2kga h THR 7 Cb 0.00 0.50 -0.05 0.00 -1.74 0.00 0.00 68.15 66.86 2kga h THR 7 CO 0.00 0.00 0.65 -0.78 0.37 0.00 0.00 175.52 175.76 2kga h ASP 8 N -0.22 1.10 -0.45 4.18 3.58 -1.96 0.14 116.42 122.80 2kga h ASP 8 Ca 0.11 -0.02 -0.10 0.00 0.42 0.00 0.00 57.03 57.44 2kga h ASP 8 Cb 0.39 -0.27 -0.01 0.00 1.72 0.00 0.00 39.33 41.16 2kga h ASP 8 CO -0.30 0.79 -0.10 0.44 -2.88 0.00 0.00 179.24 177.19 2kga h ASP 9 N 1.30 0.86 -0.18 2.28 5.19 -1.79 -2.26 116.42 121.82 2kga h ASP 9 Ca 0.37 -0.36 -0.04 0.00 -0.62 0.00 0.00 57.03 56.38 2kga h ASP 9 Cb -0.10 -0.24 -0.01 0.00 0.18 0.00 0.00 39.33 39.16 2kga h ASP 9 CO -0.09 1.02 -0.04 0.25 -3.12 0.00 0.00 179.24 177.26 2kga h LEU 10 N 0.69 0.35 -0.29 1.55 5.85 -0.48 -2.94 115.31 120.04 2kga h LEU 10 Ca 0.11 -0.36 0.07 0.00 0.84 0.00 0.00 57.88 58.54 2kga h LEU 10 Cb 0.64 -0.10 -0.07 0.00 0.37 0.00 0.00 40.66 41.51 2kga h LEU 10 CO 0.04 0.63 -0.21 -0.09 -0.34 0.00 0.00 178.44 178.48 2kga h ARG 11 N 0.06 -0.18 -0.69 1.25 2.43 -0.63 0.30 114.38 116.92 2kga h ARG 11 Ca 0.05 0.01 0.03 0.00 -0.81 0.00 0.00 59.98 59.26 2kga h ARG 11 Cb 0.48 0.04 -0.04 0.00 -0.42 0.00 0.00 29.97 30.03 2kga h ARG 11 CO 0.02 -0.12 0.43 0.07 -1.51 0.00 0.00 179.97 178.86 2kga h ARG 12 N -0.19 0.82 -0.66 0.20 0.11 -1.44 0.32 114.38 113.54 2kga h ARG 12 Ca 0.15 -0.05 -0.07 0.00 0.10 0.00 0.00 59.98 60.12 2kga h ARG 12 Cb 0.43 -0.18 -0.03 0.00 1.11 0.00 0.00 29.97 31.29 2kga h ARG 12 CO -0.40 0.54 0.14 0.00 0.10 0.00 0.00 179.97 180.35 2kga h ALA 13 N 1.30 1.01 0.29 0.08 0.00 -1.19 -2.02 119.26 118.73 2kga h ALA 13 Ca 0.28 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 2kga h ALA 13 Cb 0.03 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.56 2kga h ALA 13 CO -0.11 0.64 -0.14 -0.07 0.00 0.00 0.00 179.25 179.57 2kga h LEU 14 N 1.00 -0.33 -1.28 0.00 3.38 -0.24 -3.22 115.31 114.62 2kga h LEU 14 Ca 0.21 -0.19 0.00 0.00 0.09 0.00 0.00 57.88 57.99 2kga h LEU 14 Cb 0.37 0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.21 2kga h LEU 14 CO 0.00 0.05 0.00 1.62 0.09 0.00 0.00 178.44 180.20 2kga h VAL 15 N -0.74 0.00 0.00 1.22 3.04 -0.29 0.98 116.25 120.45 2kga h VAL 15 Ca -0.04 -0.24 -0.10 0.00 -1.01 0.00 0.00 66.70 65.31 2kga h VAL 15 Cb 0.50 1.03 -0.01 0.00 -2.01 0.00 0.00 31.29 30.79 2kga h VAL 15 CO 0.06 0.00 -0.50 -0.33 -1.01 0.00 0.00 177.57 175.79 2kga h GLU 16 N 0.00 0.00 0.14 4.17 5.08 -1.43 -3.32 114.58 119.23 2kga h GLU 16 Ca 0.00 0.00 -0.27 0.00 -1.00 0.00 0.00 59.36 58.09 2kga h GLU 16 Cb 0.30 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.56 2kga h GLU 16 CO 0.00 0.43 -1.33 0.77 -1.00 0.00 0.00 179.01 177.88 2kga h SER 17 N 0.00 0.45 -5.02 1.42 0.02 -0.90 -3.49 113.55 106.03 2kga h SER 17 Ca -0.01 -0.89 0.06 0.00 -0.84 0.00 0.00 61.79 60.11 2kga h SER 17 Cb 1.35 -0.15 -0.05 0.00 0.14 0.00 0.00 62.40 63.69 2kga h SER 17 CO 0.06 1.60 0.20 0.00 -1.14 0.00 0.00 176.83 177.54 2kga s ALA 18 N -2.48 -1.12 0.00 3.77 0.00 -0.18 -5.00 121.76 116.75 2kga s ALA 18 Ca -0.17 -0.37 0.00 0.00 0.00 0.00 0.00 51.96 51.41 2kga s ALA 18 Cb 0.04 0.87 0.00 0.00 0.00 0.00 0.00 23.12 24.02 2kga s ALA 18 CO 0.80 -1.02 0.00 0.41 0.00 0.00 0.00 175.76 175.95 2kga n GLY 19 N -0.46 0.49 1.72 0.00 0.00 -1.26 -3.62 105.19 102.06 2kga n GLY 19 Ca -0.04 -0.18 -0.10 0.00 0.00 0.00 0.00 46.02 45.69 2kga n GLY 19 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kga n GLU 20 N -0.38 1.51 -3.43 1.61 1.02 -1.26 -4.02 120.64 115.68 2kga n GLU 20 Ca 0.00 -1.01 -0.20 0.00 -0.02 0.00 0.00 57.16 55.93 2kga n GLU 20 Cb 0.19 -1.39 0.07 0.00 -0.02 0.00 0.00 31.44 30.29 2kga n GLU 20 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 2kga n THR 21 N 0.68 -3.21 0.17 2.62 -1.04 -1.26 -4.88 114.28 107.36 2kga n THR 21 Ca 0.19 -0.09 -0.04 0.00 -2.04 0.00 0.00 64.05 62.07 2kga n THR 21 Cb 0.58 -3.92 0.02 0.00 -1.82 0.00 0.00 70.33 65.19 2kga n THR 21 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 2kga n ASP 22 N -2.59 4.12 0.00 8.00 8.00 -1.26 -4.70 116.55 128.12 2kga n ASP 22 Ca -0.05 -2.38 0.00 0.00 0.71 0.00 0.00 54.79 53.07 2kga n ASP 22 Cb 0.57 -0.77 0.00 0.00 -0.02 0.00 0.00 41.12 40.91 2kga n ASP 22 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2kga n GLY 23 N 0.61 2.58 3.51 0.44 0.00 -1.26 -4.91 105.19 106.16 2kga n GLY 23 Ca 0.09 -0.63 -0.42 0.00 0.00 0.00 0.00 46.02 45.06 2kga n GLY 23 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2kga s THR 24 N 0.00 4.08 0.00 2.61 2.01 -1.26 -5.00 115.64 118.09 2kga s THR 24 Ca 0.00 -0.28 -0.18 0.00 0.31 0.00 0.00 61.69 61.54 2kga s THR 24 Cb 0.00 -4.84 -0.06 0.00 0.01 0.00 0.00 72.50 67.61 2kga s THR 24 CO 0.00 -1.69 0.51 -0.62 -0.69 0.00 0.00 174.62 172.13 2kga s ASP 25 N 3.91 6.91 0.00 3.53 -1.08 -1.26 -4.31 116.67 124.36 2kga s ASP 25 Ca 0.32 1.08 0.26 0.00 -0.52 0.00 0.00 52.55 53.69 2kga s ASP 25 Cb -0.09 -2.32 0.61 0.00 -1.46 0.00 0.00 42.92 39.65 2kga s ASP 25 CO 0.06 0.21 1.48 -0.11 0.52 0.00 0.00 175.17 177.33 2kga n LEU 26 N 2.30 1.91 -4.56 -1.34 7.94 -1.26 -4.72 117.00 117.28 2kga n LEU 26 Ca -0.10 -0.63 -0.42 0.00 -1.11 0.00 0.00 56.01 53.75 2kga n LEU 26 Cb 0.51 -0.02 -0.02 0.00 0.53 0.00 0.00 43.42 44.42 2kga n LEU 26 CO 0.41 0.33 1.55 -0.44 -1.11 0.00 0.00 177.39 178.13 2kga s SER 27 N -2.16 6.59 0.00 1.96 0.01 -1.26 -4.67 113.70 114.16 2kga s SER 27 Ca 0.30 -1.72 0.00 0.00 1.31 0.00 0.00 55.95 55.84 2kga s SER 27 Cb 0.20 -2.56 0.00 0.00 0.21 0.00 0.00 66.02 63.87 2kga s SER 27 CO 0.39 -1.40 0.00 0.61 0.41 0.00 0.00 173.24 173.25 2kga n GLY 28 N 6.46 -0.77 3.86 3.44 0.00 -1.26 -5.13 105.19 111.80 2kga n GLY 28 Ca 0.36 -0.26 -0.35 0.00 0.00 0.00 0.00 46.02 45.76 2kga n GLY 28 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 2kga s ASP 29 N -4.00 6.66 0.00 1.61 -4.77 -1.26 -4.94 116.67 109.97 2kga s ASP 29 Ca 0.00 0.81 0.00 0.00 -3.30 0.00 0.00 52.55 50.06 2kga s ASP 29 Cb 0.00 -2.19 0.00 0.00 -1.09 0.00 0.00 42.92 39.64 2kga s ASP 29 CO 0.00 0.19 0.00 2.22 0.70 0.00 0.00 175.17 178.28 2kga n PHE 30 N 1.02 0.00 -0.23 2.11 -1.74 -1.26 -4.94 117.46 112.41 2kga n PHE 30 Ca -0.09 0.00 0.02 0.00 -0.56 0.00 0.00 57.45 56.82 2kga n PHE 30 Cb 0.52 0.02 0.14 0.00 1.52 0.00 0.00 39.48 41.68 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 0.37 -2.18 5.98 5.85 -1.96 -1.68 115.31 121.69 2kga h LEU 31 Ca 0.00 0.07 0.00 0.00 0.84 0.00 0.00 57.88 58.79 2kga h LEU 31 Cb 0.43 0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.48 2kga h LEU 31 CO 0.00 0.20 0.00 0.47 -0.34 0.00 0.00 178.44 178.77 2kga n ASP 32 N -4.92 3.13 -4.77 1.25 9.92 -1.26 -2.38 116.55 117.51 2kga n ASP 32 Ca 0.11 -1.92 -0.39 0.00 -0.53 0.00 0.00 54.79 52.06 2kga n ASP 32 Cb 0.30 -0.17 -0.06 0.00 -0.64 0.00 0.00 41.12 40.55 2kga n ASP 32 CO 0.00 0.00 0.00 -0.76 0.13 0.00 0.00 177.20 176.57 2kga s LEU 33 N -1.46 4.44 0.33 0.64 2.01 -0.63 -4.98 118.68 119.03 2kga s LEU 33 Ca 0.32 1.22 -0.26 0.00 0.01 0.00 0.00 54.13 55.42 2kga s LEU 33 Cb 0.19 -2.97 -0.09 0.00 0.01 0.00 0.00 46.19 43.33 2kga s LEU 33 CO 0.28 0.11 0.99 -0.13 1.01 0.00 0.00 176.35 178.61 2kga s ARG 34 N -0.31 4.52 0.42 1.70 0.52 -1.26 -4.20 118.95 120.35 2kga s ARG 34 Ca 0.32 1.46 0.16 0.00 -0.52 0.00 0.00 55.73 57.15 2kga s ARG 34 Cb -0.19 -2.84 1.06 0.00 0.52 0.00 0.00 34.95 33.50 2kga s ARG 34 CO 0.18 0.19 1.90 0.74 0.02 0.00 0.00 175.30 178.33 2kga h PHE 35 N 3.20 0.50 -0.65 -0.53 0.04 -1.72 0.32 116.94 118.10 2kga h PHE 35 Ca -0.47 0.01 0.11 0.00 2.80 0.00 0.00 57.97 60.42 2kga h PHE 35 Cb 1.20 -0.16 -0.04 0.00 2.20 0.00 0.00 35.95 39.15 2kga h PHE 35 CO 0.60 0.17 0.44 0.93 -0.60 0.00 0.00 178.31 179.85 2kga h GLU 36 N 0.41 0.43 0.04 1.51 4.39 -1.82 0.12 114.58 119.66 2kga h GLU 36 Ca 0.40 -0.03 -0.30 0.00 0.34 0.00 0.00 59.36 59.77 2kga h GLU 36 Cb 0.96 -0.10 -0.04 0.00 -0.10 0.00 0.00 28.75 29.47 2kga h GLU 36 CO -0.14 0.29 -1.72 0.22 -1.16 0.00 0.00 179.01 176.50 2kga h ASP 37 N 0.45 0.13 -0.53 1.42 1.82 -1.31 -3.36 116.42 115.04 2kga h ASP 37 Ca 0.30 -0.26 -0.16 0.00 -0.39 0.00 0.00 57.03 56.52 2kga h ASP 37 Cb 0.59 -0.04 -0.10 0.00 0.68 0.00 0.00 39.33 40.46 2kga h ASP 37 CO -0.09 1.23 0.20 2.30 -1.61 0.00 0.00 179.24 181.28 2kga n ILE 38 N -3.20 2.20 -3.03 2.25 -5.35 -0.88 -4.87 119.36 106.48 2kga n ILE 38 Ca -0.19 -1.13 -0.13 0.00 -0.27 0.00 0.00 62.75 61.03 2kga n ILE 38 Cb 1.04 -0.47 0.05 0.00 -1.74 0.00 0.00 39.64 38.52 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 -0.04 -0.04 3.03 3.28 0.00 -1.11 -4.73 105.19 105.58 2kga n GLY 39 Ca 0.29 -0.10 -0.31 0.00 0.00 0.00 0.00 46.02 45.90 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 -3.22 3.56 0.75 1.61 1.51 -0.01 -4.84 117.35 116.70 2kga s TYR 40 Ca 0.16 -2.76 -0.08 0.00 -1.01 0.00 0.00 57.07 53.38 2kga s TYR 40 Cb -0.07 -2.58 0.09 0.00 -0.11 0.00 0.00 41.96 39.29 2kga s TYR 40 CO 0.46 -0.92 1.07 -0.51 -1.11 0.00 0.00 175.55 174.53 2kga s ASP 41 N 0.98 4.50 0.39 2.29 1.01 -1.26 -4.15 116.67 120.42 2kga s ASP 41 Ca 0.05 0.35 0.13 0.00 0.71 0.00 0.00 52.55 53.79 2kga s ASP 41 Cb -0.19 -0.87 0.94 0.00 1.01 0.00 0.00 42.92 43.80 2kga s ASP 41 CO -0.07 -1.81 1.88 0.77 0.21 0.00 0.00 175.17 176.14 2kga h SER 42 N -0.77 0.53 0.51 0.27 4.64 -1.99 -0.19 113.55 116.55 2kga h SER 42 Ca -0.44 0.04 -0.03 0.00 -0.47 0.00 0.00 61.79 60.90 2kga h SER 42 Cb 1.30 -0.07 0.01 0.00 -0.31 0.00 0.00 62.40 63.33 2kga h SER 42 CO 0.55 0.25 -0.25 0.25 -0.87 0.00 0.00 176.83 176.77 2kga h LEU 43 N 0.55 -0.58 -1.13 5.97 5.85 -1.98 0.28 115.31 124.26 2kga h LEU 43 Ca 0.44 -0.02 -0.05 0.00 0.84 0.00 0.00 57.88 59.09 2kga h LEU 43 Cb 0.86 0.15 -0.02 0.00 0.37 0.00 0.00 40.66 42.02 2kga h LEU 43 CO -0.18 -0.36 0.11 0.00 -0.34 0.00 0.00 178.44 177.67 2kga h ALA 44 N -0.32 1.30 -0.34 1.25 0.00 -1.76 0.63 119.26 120.03 2kga h ALA 44 Ca -0.07 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 54.60 2kga h ALA 44 Cb 0.56 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 2kga h ALA 44 CO 0.12 0.49 0.00 1.25 0.00 0.00 0.00 179.25 181.11 2kga h LEU 45 N 0.69 0.58 -0.75 0.00 5.85 -0.89 -1.83 115.31 118.96 2kga h LEU 45 Ca 0.16 -0.31 -0.13 0.00 0.84 0.00 0.00 57.88 58.44 2kga h LEU 45 Cb 0.27 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 41.13 2kga h LEU 45 CO -0.00 0.75 -0.54 0.00 -0.34 0.00 0.00 178.44 178.31 2kga h MET 46 N 0.40 0.23 -0.16 1.25 -0.00 0.16 0.81 114.93 117.62 2kga h MET 46 Ca 0.10 -0.14 -0.00 0.00 -0.00 0.00 0.00 59.70 59.65 2kga h MET 46 Cb 0.45 0.01 -0.01 0.00 -0.00 0.00 0.00 31.60 32.06 2kga h MET 46 CO 0.02 0.71 0.09 0.93 -0.00 0.00 0.00 176.91 178.66 2kga h GLU 47 N 0.18 0.21 0.28 -0.10 5.08 -0.77 -0.43 114.58 119.04 2kga h GLU 47 Ca 0.00 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.33 2kga h GLU 47 Cb 1.01 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 30.22 2kga h GLU 47 CO 0.08 0.21 -0.13 1.15 -1.00 0.00 0.00 179.01 179.32 2kga h THR 48 N 0.16 0.76 -0.37 1.13 2.02 -1.14 -2.09 112.91 113.37 2kga h THR 48 Ca 0.05 -0.23 0.06 0.00 0.77 0.00 0.00 66.41 67.06 2kga h THR 48 Cb 0.06 0.89 -0.05 0.00 -1.74 0.00 0.00 68.15 67.31 2kga h THR 48 CO -0.01 0.05 0.08 0.00 0.37 0.00 0.00 175.52 176.01 2kga h ALA 49 N 0.21 0.40 0.00 6.16 0.00 -0.76 -1.57 119.26 123.71 2kga h ALA 49 Ca -0.04 0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.88 2kga h ALA 49 Cb 0.37 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 2kga h ALA 49 CO 0.06 -0.32 -0.28 0.00 0.00 0.00 0.00 179.25 178.71 2kga h ALA 50 N 1.28 1.34 -0.55 0.00 0.00 -1.08 -0.65 119.26 119.61 2kga h ALA 50 Ca 0.18 -0.25 -0.06 0.00 0.00 0.00 0.00 54.91 54.78 2kga h ALA 50 Cb 0.20 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 17.93 2kga h ALA 50 CO -0.23 0.35 0.12 -0.09 0.00 0.00 0.00 179.25 179.40 2kga h ARG 51 N 0.00 0.89 -0.57 0.00 2.43 -0.58 -0.32 114.38 116.23 2kga h ARG 51 Ca -0.00 -0.22 -0.08 0.00 -0.81 0.00 0.00 59.98 58.86 2kga h ARG 51 Cb 0.56 -0.11 -0.02 0.00 -0.42 0.00 0.00 29.97 29.98 2kga h ARG 51 CO 0.04 0.84 0.02 -0.07 -1.51 0.00 0.00 179.97 179.29 2kga h LEU 52 N 0.78 0.96 0.04 3.80 3.38 -0.65 -1.17 115.31 122.46 2kga h LEU 52 Ca 0.17 -0.30 0.01 0.00 0.09 0.00 0.00 57.88 57.86 2kga h LEU 52 Cb 0.36 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.84 2kga h LEU 52 CO 0.00 1.02 -0.12 -0.33 0.09 0.00 0.00 178.44 179.11 2kga h GLU 53 N 0.87 -0.21 0.04 1.13 5.08 -0.85 -0.15 114.58 120.49 2kga h GLU 53 Ca 0.16 0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.54 2kga h GLU 53 Cb 0.51 0.05 0.00 0.00 0.50 0.00 0.00 28.75 29.81 2kga h GLU 53 CO 0.02 -0.14 -0.02 0.77 -1.00 0.00 0.00 179.01 178.64 2kga h SER 54 N -0.22 -0.05 0.25 1.42 0.02 -0.90 -0.56 113.55 113.51 2kga h SER 54 Ca 0.03 -0.07 -0.01 0.00 -0.84 0.00 0.00 61.79 60.89 2kga h SER 54 Cb 0.25 0.01 0.00 0.00 0.14 0.00 0.00 62.40 62.80 2kga h SER 54 CO -0.09 0.04 -0.12 -0.09 -1.14 0.00 0.00 176.83 175.44 2kga h ARG 55 N -0.13 -0.32 -0.01 3.45 2.43 -1.14 -3.24 114.38 115.41 2kga h ARG 55 Ca -0.01 0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.19 2kga h ARG 55 Cb 0.12 0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.74 2kga h ARG 55 CO 0.01 -0.00 -0.02 0.66 -1.51 0.00 0.00 179.97 179.10 2kga n TYR 56 N -5.10 0.00 -2.77 2.20 4.01 -0.08 -4.90 117.16 110.54 2kga n TYR 56 Ca -0.09 0.00 -0.11 0.00 -0.16 0.00 0.00 57.90 57.53 2kga n TYR 56 Cb 0.25 -0.03 0.03 0.00 -0.31 0.00 0.00 39.34 39.27 2kga n TYR 56 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 2kga n GLY 57 N 1.13 0.12 3.86 2.72 0.00 -0.35 -4.99 105.19 107.69 2kga n GLY 57 Ca 0.20 -0.29 -0.23 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.95 2.23 -0.20 1.61 -7.23 -0.46 -4.81 120.40 108.59 2kga s VAL 58 Ca 0.20 -1.47 -0.05 0.00 -1.81 0.00 0.00 61.98 58.85 2kga s VAL 58 Cb -0.09 -2.70 0.07 0.00 0.56 0.00 0.00 36.38 34.23 2kga s VAL 58 CO 0.24 0.00 0.12 -0.94 -0.31 0.00 0.00 175.10 174.21 2kga s SER 59 N -4.14 2.51 -0.32 4.85 1.04 -1.26 -4.54 113.70 111.84 2kga s SER 59 Ca 0.42 -0.73 -0.12 0.00 0.48 0.00 0.00 55.95 56.00 2kga s SER 59 Cb -0.01 -0.19 -0.02 0.00 0.10 0.00 0.00 66.02 65.89 2kga s SER 59 CO 0.25 -0.37 0.21 -0.63 0.98 0.00 0.00 173.24 173.67 2kga s ILE 60 N 2.15 5.13 0.36 -1.02 1.01 -1.26 -5.07 121.20 122.50 2kga s ILE 60 Ca 0.04 -0.17 -0.27 0.00 0.00 0.00 0.00 60.65 60.25 2kga s ILE 60 Cb -0.16 -3.58 -0.09 0.00 0.01 0.00 0.00 42.46 38.63 2kga s ILE 60 CO -0.16 0.07 1.22 -2.84 0.00 0.00 0.00 174.94 173.23 2kga s PRO 61 N 1.71 4.24 0.56 2.79 0.02 -1.26 -4.86 135.00 138.20 2kga s PRO 61 Ca 0.06 2.00 0.25 0.00 0.02 0.00 0.00 61.00 63.32 2kga s PRO 61 Cb -0.17 -2.90 1.59 0.00 0.02 0.00 0.00 34.50 33.05 2kga s PRO 61 CO 0.10 -0.21 2.19 0.38 -0.33 0.00 0.00 177.00 179.12 2kga h ASP 62 N 3.08 0.00 0.51 2.53 2.03 -1.97 0.59 116.42 123.19 2kga h ASP 62 Ca -0.49 0.00 -0.16 0.00 -0.73 0.00 0.00 57.03 55.65 2kga h ASP 62 Cb 1.23 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.72 2kga h ASP 62 CO 0.64 0.00 -0.72 0.44 -1.03 0.00 0.00 179.24 178.57 2kga h ASP 63 N 0.00 0.20 0.01 4.15 3.32 -1.97 1.00 116.42 123.14 2kga h ASP 63 Ca 0.02 -0.14 -0.00 0.00 0.02 0.00 0.00 57.03 56.93 2kga h ASP 63 Cb 0.11 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 39.60 2kga h ASP 63 CO -0.00 0.85 -0.00 0.58 -1.72 0.00 0.00 179.24 178.95 2kga h VAL 64 N 0.11 1.56 0.00 -1.35 2.07 -1.53 -3.13 116.25 113.99 2kga h VAL 64 Ca -0.02 -1.95 -0.01 0.00 0.82 0.00 0.00 66.70 65.54 2kga h VAL 64 Cb 1.27 2.85 -0.00 0.00 -1.52 0.00 0.00 31.29 33.89 2kga h VAL 64 CO 0.11 0.49 -0.07 0.00 0.02 0.00 0.00 177.57 178.12 2kga h ALA 65 N 0.04 1.74 0.00 1.67 0.00 -0.98 -1.91 119.26 119.83 2kga h ALA 65 Ca -0.00 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.85 2kga h ALA 65 Cb 0.81 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.59 2kga h ALA 65 CO 0.00 0.08 0.00 0.41 0.00 0.00 0.00 179.25 179.75 2kga n GLY 66 N -1.25 -1.41 0.66 0.00 0.00 0.34 -2.41 105.19 101.12 2kga n GLY 66 Ca -0.03 0.04 0.13 0.00 0.00 0.00 0.00 46.02 46.16 2kga n GLY 66 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 2kga n ARG 67 N -2.19 1.83 -2.77 1.61 1.85 -0.72 -4.77 116.66 111.50 2kga n ARG 67 Ca 0.03 -1.33 -0.43 0.00 -1.00 0.00 0.00 57.85 55.13 2kga n ARG 67 Cb 0.29 -1.47 -0.03 0.00 -1.05 0.00 0.00 32.46 30.20 2kga n ARG 67 CO 0.00 0.00 0.00 0.08 -0.01 0.00 0.00 177.63 177.70 2kga s VAL 68 N -2.09 4.21 -0.10 8.89 1.01 -1.01 -4.74 120.40 126.56 2kga s VAL 68 Ca 0.31 -0.38 0.15 0.00 0.00 0.00 0.00 61.98 62.06 2kga s VAL 68 Cb 0.20 -4.78 -0.22 0.00 0.00 0.00 0.00 36.38 31.58 2kga s VAL 68 CO 0.36 -1.60 0.54 -0.67 0.00 0.00 0.00 175.10 173.74 2kga n ASP 69 N 8.03 0.62 -4.21 3.32 2.03 -1.26 -4.90 116.55 120.18 2kga n ASP 69 Ca 0.05 0.29 -0.23 0.00 0.52 0.00 0.00 54.79 55.42 2kga n ASP 69 Cb 0.47 0.34 -0.13 0.00 -0.72 0.00 0.00 41.12 41.07 2kga n ASP 69 CO 0.00 0.00 0.00 0.42 -1.92 0.00 0.00 177.20 175.70 2kga s THR 70 N -2.68 1.41 0.62 5.18 -4.23 -1.26 -1.97 115.64 112.71 2kga s THR 70 Ca -0.06 -1.17 0.34 0.00 -1.18 0.00 0.00 61.69 59.61 2kga s THR 70 Cb 0.08 -1.26 0.38 0.00 1.34 0.00 0.00 72.50 73.04 2kga s THR 70 CO 0.83 0.06 2.22 -0.65 -0.54 0.00 0.00 174.62 176.53 2kga h PRO 71 N 4.74 0.00 -0.52 3.99 0.11 -1.73 -1.87 132.00 136.72 2kga h PRO 71 Ca -0.41 0.00 0.10 0.00 0.11 0.00 0.00 66.00 65.80 2kga h PRO 71 Cb 1.17 0.00 -0.10 0.00 0.11 0.00 0.00 31.00 32.18 2kga h PRO 71 CO 0.43 0.00 -0.22 -0.09 -0.21 0.00 0.00 178.00 177.91 2kga h ARG 72 N 0.00 -0.09 -0.47 1.05 2.43 -1.78 0.35 114.38 115.87 2kga h ARG 72 Ca 0.02 0.01 -0.11 0.00 -0.81 0.00 0.00 59.98 59.09 2kga h ARG 72 Cb 0.19 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 29.75 2kga h ARG 72 CO -0.00 -0.06 -0.13 0.93 -1.51 0.00 0.00 179.97 179.20 2kga h GLU 73 N -0.10 0.91 -0.34 0.20 5.08 -1.65 -1.90 114.58 116.80 2kga h GLU 73 Ca 0.24 -0.36 -0.06 0.00 -1.00 0.00 0.00 59.36 58.19 2kga h GLU 73 Cb 0.47 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.66 2kga h GLU 73 CO -0.59 1.01 -0.01 1.25 -1.00 0.00 0.00 179.01 179.68 2kga h LEU 74 N 0.76 0.59 -0.18 1.33 7.12 -1.39 -1.32 115.31 122.23 2kga h LEU 74 Ca 0.12 -0.31 0.04 0.00 0.13 0.00 0.00 57.88 57.85 2kga h LEU 74 Cb 0.68 -0.16 -0.04 0.00 -0.53 0.00 0.00 40.66 40.61 2kga h LEU 74 CO 0.05 0.76 -0.08 0.25 -0.13 0.00 0.00 178.44 179.29 2kga h LEU 75 N 0.41 -0.27 -0.51 2.25 5.85 -0.16 0.31 115.31 123.19 2kga h LEU 75 Ca 0.10 0.07 0.03 0.00 0.84 0.00 0.00 57.88 58.91 2kga h LEU 75 Cb 0.46 0.15 -0.04 0.00 0.37 0.00 0.00 40.66 41.61 2kga h LEU 75 CO 0.02 -0.11 0.30 -0.78 -0.34 0.00 0.00 178.44 177.53 2kga h ASP 76 N -0.06 0.48 -0.58 1.25 3.58 -1.21 -1.55 116.42 118.34 2kga h ASP 76 Ca 0.10 0.01 -0.01 0.00 0.42 0.00 0.00 57.03 57.54 2kga h ASP 76 Cb 0.20 -0.09 -0.03 0.00 1.72 0.00 0.00 39.33 41.13 2kga h ASP 76 CO -0.22 0.34 0.33 0.25 -2.88 0.00 0.00 179.24 177.06 2kga h LEU 77 N 0.60 0.72 0.04 2.28 7.12 -0.59 0.34 115.31 125.84 2kga h LEU 77 Ca 0.21 -0.09 -0.00 0.00 0.13 0.00 0.00 57.88 58.13 2kga h LEU 77 Cb 0.03 -0.18 0.00 0.00 -0.53 0.00 0.00 40.66 39.98 2kga h LEU 77 CO -0.10 0.60 -0.02 0.40 -0.13 0.00 0.00 178.44 179.19 2kga h ILE 78 N 0.79 1.09 -0.19 4.05 1.08 -0.68 0.12 117.51 123.77 2kga h ILE 78 Ca 0.21 -0.43 -0.03 0.00 -0.39 0.00 0.00 64.86 64.22 2kga h ILE 78 Cb 0.03 1.38 -0.01 0.00 -3.07 0.00 0.00 36.82 35.15 2kga h ILE 78 CO -0.03 0.11 -0.00 0.78 -0.69 0.00 0.00 178.15 178.31 2kga h ASN 79 N -0.25 0.25 0.11 1.72 2.35 -1.03 0.93 115.58 119.67 2kga h ASN 79 Ca -0.01 -0.03 -0.23 0.00 -0.55 0.00 0.00 56.30 55.48 2kga h ASN 79 Cb 0.22 -0.06 0.01 0.00 0.05 0.00 0.00 38.32 38.54 2kga h ASN 79 CO 0.01 0.30 -0.90 1.23 -1.65 0.00 0.00 177.43 176.43 2kga h GLY 80 N 0.55 0.65 2.00 2.83 0.00 -0.72 -3.16 103.07 105.23 2kga h GLY 80 Ca 0.06 -1.04 -0.04 0.00 0.00 0.00 0.00 47.33 46.31 2kga h GLY 80 CO 0.00 0.92 -0.18 0.00 0.00 0.00 0.00 176.54 177.28 2kga h ALA 81 N 0.63 1.04 -0.41 3.60 0.00 0.27 -2.00 119.26 122.39 2kga h ALA 81 Ca -0.08 -0.17 -0.07 0.00 0.00 0.00 0.00 54.91 54.60 2kga h ALA 81 Cb 1.53 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 19.27 2kga h ALA 81 CO 0.17 0.23 -0.02 -0.07 0.00 0.00 0.00 179.25 179.55 2kga h LEU 82 N 0.00 0.65 -0.96 0.00 3.38 -0.82 0.47 115.31 118.03 2kga h LEU 82 Ca -0.00 -0.15 -0.09 0.00 0.09 0.00 0.00 57.88 57.72 2kga h LEU 82 Cb 0.68 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.25 2kga h LEU 82 CO 0.02 0.73 -0.24 0.00 0.09 0.00 0.00 178.44 179.05 2kga h ALA 83 N 1.34 1.12 -0.01 1.53 0.00 -1.40 -3.23 119.26 118.62 2kga h ALA 83 Ca 0.13 -0.34 -0.06 0.00 0.00 0.00 0.00 54.91 54.64 2kga h ALA 83 Cb 0.43 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 18.11 2kga h ALA 83 CO 0.02 0.55 -0.22 0.93 0.00 0.00 0.00 179.25 180.53 2kga h GLU 84 N 0.42 0.17 -3.49 0.00 4.39 -1.08 -3.35 114.58 111.63 2kga h GLU 84 Ca 0.06 -0.17 -0.73 0.00 0.34 0.00 0.00 59.36 58.86 2kga h GLU 84 Cb 0.65 0.04 -0.10 0.00 -0.10 0.00 0.00 28.75 29.24 2kga h GLU 84 CO 0.05 0.89 2.54 0.00 -1.16 0.00 0.00 179.01 181.33 2kga n ALA 85 N -2.52 5.78 -1.17 3.43 0.00 0.16 -5.10 120.51 121.09 2kga n ALA 85 Ca -0.09 -4.10 0.00 0.00 0.00 0.00 0.00 53.44 49.24 2kga n ALA 85 Cb 0.48 -3.15 0.00 0.00 0.00 0.00 0.00 19.45 16.78 2kga n ALA 85 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50