#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kay n GLU 2 N 0.00 0.00 -4.18 0.03 4.71 -1.26 -5.14 120.64 114.80 2kay n GLU 2 Ca 0.00 0.00 -0.13 0.00 -0.01 0.00 0.00 57.16 57.02 2kay n GLU 2 Cb 0.00 0.00 -0.10 0.00 -1.01 0.00 0.00 31.44 30.33 2kay n GLU 2 CO 0.00 0.00 0.00 0.95 0.09 0.00 0.00 177.13 178.17 2kay s THR 3 N 0.83 0.87 0.15 2.62 -4.23 -1.26 -5.05 115.64 109.57 2kay s THR 3 Ca 0.00 -1.81 0.31 0.00 -1.18 0.00 0.00 61.69 59.00 2kay s THR 3 Cb 0.00 -1.55 0.34 0.00 1.34 0.00 0.00 72.50 72.63 2kay s THR 3 CO 0.00 -0.71 1.95 1.55 -0.54 0.00 0.00 174.62 176.87 2kay h PRO 4 N 3.21 0.00 -0.06 3.99 0.13 -2.00 -1.05 132.00 136.22 2kay h PRO 4 Ca -0.36 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.64 2kay h PRO 4 Cb 1.18 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.32 2kay h PRO 4 CO 0.59 0.08 -0.47 1.25 -0.23 0.00 0.00 178.00 179.22 2kay h LEU 5 N 0.00 0.52 -1.02 1.56 7.12 -1.98 -0.29 115.31 121.21 2kay h LEU 5 Ca -0.00 -0.69 -0.09 0.00 0.13 0.00 0.00 57.88 57.23 2kay h LEU 5 Cb 0.56 -0.15 -0.01 0.00 -0.53 0.00 0.00 40.66 40.52 2kay h LEU 5 CO 0.01 1.12 -0.26 -0.33 -0.13 0.00 0.00 178.44 178.85 2kay h GLU 6 N -0.05 0.38 -0.49 1.25 4.39 -1.96 -1.55 114.58 116.55 2kay h GLU 6 Ca -0.04 -0.14 -0.04 0.00 0.34 0.00 0.00 59.36 59.48 2kay h GLU 6 Cb 1.14 -0.02 -0.02 0.00 -0.10 0.00 0.00 28.75 29.75 2kay h GLU 6 CO 0.10 0.62 0.15 -0.22 -1.16 0.00 0.00 179.01 178.49 2kay h LYS 7 N 0.34 0.72 0.52 2.33 1.63 -1.14 -1.81 116.57 119.15 2kay h LYS 7 Ca 0.05 -0.12 -0.03 0.00 -0.85 0.00 0.00 60.65 59.70 2kay h LYS 7 Cb 0.65 -0.12 0.01 0.00 -0.60 0.00 0.00 32.23 32.16 2kay h LYS 7 CO 0.05 0.63 -0.25 0.00 -3.45 0.00 0.00 179.45 176.43 2kay h ALA 8 N 1.46 -0.69 -1.01 5.00 0.00 -0.19 -1.99 119.26 121.83 2kay h ALA 8 Ca 0.16 -0.19 0.06 0.00 0.00 0.00 0.00 54.91 54.95 2kay h ALA 8 Cb 0.22 0.27 -0.07 0.00 0.00 0.00 0.00 17.79 18.21 2kay h ALA 8 CO -0.01 -0.80 0.65 -0.07 0.00 0.00 0.00 179.25 179.02 2kay h LEU 9 N -0.87 1.06 -0.61 0.00 3.38 -1.29 -0.86 115.31 116.12 2kay h LEU 9 Ca -0.07 0.01 -0.11 0.00 0.09 0.00 0.00 57.88 57.79 2kay h LEU 9 Cb 0.60 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.11 2kay h LEU 9 CO 0.12 0.68 -0.14 0.71 0.09 0.00 0.00 178.44 179.90 2kay h THR 10 N 1.20 1.27 -0.17 0.22 1.35 -1.37 -3.03 112.91 112.38 2kay h THR 10 Ca 0.43 -1.28 -0.06 0.00 -0.55 0.00 0.00 66.41 64.94 2kay h THR 10 Cb 0.13 1.03 -0.01 0.00 -1.73 0.00 0.00 68.15 67.57 2kay h THR 10 CO -0.16 0.45 -0.19 0.74 -0.25 0.00 0.00 175.52 176.11 2kay h THR 11 N 0.85 1.21 0.32 6.82 2.02 -0.40 -1.03 112.91 122.71 2kay h THR 11 Ca 0.13 -0.98 0.00 0.00 0.77 0.00 0.00 66.41 66.33 2kay h THR 11 Cb 0.69 1.30 -0.03 0.00 -1.74 0.00 0.00 68.15 68.37 2kay h THR 11 CO 0.05 0.30 -0.38 0.24 0.37 0.00 0.00 175.52 176.10 2kay h MET 12 N 0.26 -0.72 -0.74 6.66 2.07 -1.24 -2.33 114.93 118.89 2kay h MET 12 Ca 0.05 0.05 -0.01 0.00 -2.07 0.00 0.00 59.70 57.72 2kay h MET 12 Cb 0.48 0.16 -0.04 0.00 -1.87 0.00 0.00 31.60 30.34 2kay h MET 12 CO 0.03 -0.48 0.43 0.28 1.07 0.00 0.00 176.91 178.24 2kay h VAL 13 N -0.75 1.21 0.47 -2.22 2.07 -1.27 -0.46 116.25 115.30 2kay h VAL 13 Ca -0.02 -0.48 -0.01 0.00 0.82 0.00 0.00 66.70 67.01 2kay h VAL 13 Cb 0.69 0.18 -0.02 0.00 -1.52 0.00 0.00 31.29 30.62 2kay h VAL 13 CO -0.10 0.23 -0.41 0.74 0.02 0.00 0.00 177.57 178.04 2kay h THR 14 N 1.02 0.17 0.00 2.57 2.02 -1.13 -2.48 112.91 115.09 2kay h THR 14 Ca 0.27 0.00 -0.15 0.00 0.77 0.00 0.00 66.41 67.30 2kay h THR 14 Cb -0.02 0.17 -0.02 0.00 -1.74 0.00 0.00 68.15 66.54 2kay h THR 14 CO -0.05 0.00 -0.71 0.00 0.37 0.00 0.00 175.52 175.14 2kay h THR 15 N -0.88 1.35 -0.69 3.16 1.03 -1.14 -3.12 112.91 112.62 2kay h THR 15 Ca -0.05 -2.55 -0.04 0.00 -0.01 0.00 0.00 66.41 63.76 2kay h THR 15 Cb 0.77 2.44 -0.03 0.00 -1.07 0.00 0.00 68.15 70.25 2kay h THR 15 CO -0.03 0.69 0.29 0.15 -0.01 0.00 0.00 175.52 176.61 2kay h PHE 16 N 0.00 1.04 0.00 0.00 3.57 -1.09 -2.61 116.94 117.85 2kay h PHE 16 Ca -0.01 -0.07 -0.01 0.00 3.53 0.00 0.00 57.97 61.41 2kay h PHE 16 Cb 1.38 -0.31 -0.00 0.00 2.79 0.00 0.00 35.95 39.81 2kay h PHE 16 CO 0.00 0.80 -0.03 0.45 -2.23 0.00 0.00 178.31 177.30 2kay h HIS 17 N 0.98 0.00 -0.45 0.41 3.86 -1.37 -0.01 115.15 118.56 2kay h HIS 17 Ca 0.23 0.00 -0.07 0.00 -1.16 0.00 0.00 60.37 59.37 2kay h HIS 17 Cb 0.19 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.64 2kay h HIS 17 CO 0.01 0.03 -0.02 -0.22 0.86 0.00 0.00 177.93 178.59 2kay h LYS 18 N 0.00 0.76 0.00 2.45 3.64 -1.52 -3.34 116.57 118.55 2kay h LYS 18 Ca -0.00 -0.21 -0.33 0.00 -1.27 0.00 0.00 60.65 58.84 2kay h LYS 18 Cb 0.33 -0.09 -0.06 0.00 -0.41 0.00 0.00 32.23 32.00 2kay h LYS 18 CO 0.00 0.78 -2.26 0.66 -2.27 0.00 0.00 179.45 176.37 2kay n TYR 19 N -4.21 0.00 0.04 1.91 4.01 -0.89 -4.50 117.16 113.52 2kay n TYR 19 Ca 0.02 0.00 0.07 0.00 -0.16 0.00 0.00 57.90 57.83 2kay n TYR 19 Cb 0.31 -0.86 0.50 0.00 -0.31 0.00 0.00 39.34 38.98 2kay n TYR 19 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 2kay h SER 20 N 0.00 0.32 -0.68 7.72 0.87 -1.18 -2.63 113.55 117.96 2kay h SER 20 Ca -0.49 -0.00 -0.40 0.00 -1.23 0.00 0.00 61.79 59.66 2kay h SER 20 Cb 1.82 -0.08 -0.20 0.00 -0.44 0.00 0.00 62.40 63.50 2kay h SER 20 CO -0.06 0.22 0.51 0.61 -0.53 0.00 0.00 176.83 177.58 2kay n GLY 21 N -1.51 4.15 2.30 5.77 0.00 -1.25 -4.45 105.19 110.20 2kay n GLY 21 Ca 0.03 -1.08 -0.12 0.00 0.00 0.00 0.00 46.02 44.85 2kay n GLY 21 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kay n ARG 22 N -0.42 1.53 0.00 1.61 3.00 -1.00 -4.84 116.66 116.55 2kay n ARG 22 Ca 0.42 -0.88 0.00 0.00 -0.01 0.00 0.00 57.85 57.38 2kay n ARG 22 Cb 1.01 -2.00 0.00 0.00 0.00 0.00 0.00 32.46 31.47 2kay n ARG 22 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 2kay n GLU 23 N 3.08 0.00 -3.87 5.56 4.07 -1.26 -4.84 120.64 123.38 2kay n GLU 23 Ca 0.33 0.00 -0.35 0.00 -0.06 0.00 0.00 57.16 57.08 2kay n GLU 23 Cb 0.45 0.00 0.02 0.00 -0.06 0.00 0.00 31.44 31.85 2kay n GLU 23 CO 0.00 0.00 0.00 0.41 -0.06 0.00 0.00 177.13 177.48 2kay n GLY 24 N 0.00 -1.03 1.19 8.31 0.00 -1.26 -4.50 105.19 107.90 2kay n GLY 24 Ca 0.00 0.45 0.00 0.00 0.00 0.00 0.00 46.02 46.47 2kay n GLY 24 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2kay n SER 25 N -2.37 -6.68 -3.94 1.61 2.88 -1.26 -4.33 113.62 99.53 2kay n SER 25 Ca -0.16 0.98 -0.28 0.00 -1.33 0.00 0.00 58.87 58.08 2kay n SER 25 Cb 0.60 -3.38 -0.17 0.00 -0.75 0.00 0.00 64.21 60.51 2kay n SER 25 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 2kay s LYS 26 N -4.40 1.72 0.00 -1.46 2.20 -1.26 -4.21 119.74 112.33 2kay s LYS 26 Ca 0.00 -0.50 0.00 0.00 -0.36 0.00 0.00 55.97 55.11 2kay s LYS 26 Cb 0.00 -1.96 0.00 0.00 -1.51 0.00 0.00 37.83 34.36 2kay s LYS 26 CO 0.00 -0.34 0.00 1.47 -0.36 0.00 0.00 175.35 176.12 2kay n LEU 27 N 4.85 0.00 -4.70 5.43 -0.00 -1.26 -5.07 117.00 116.24 2kay n LEU 27 Ca -0.13 0.00 -0.25 0.00 -0.00 0.00 0.00 56.01 55.63 2kay n LEU 27 Cb 0.49 0.00 -0.07 0.00 -0.00 0.00 0.00 43.42 43.84 2kay n LEU 27 CO 0.18 0.00 -0.29 0.42 -0.00 0.00 0.00 177.39 177.70 2kay s THR 28 N -2.58 3.89 -0.39 1.47 -4.23 -1.26 -3.95 115.64 108.60 2kay s THR 28 Ca 0.00 -1.47 -0.06 0.00 -1.18 0.00 0.00 61.69 58.97 2kay s THR 28 Cb 0.00 -3.01 0.07 0.00 1.34 0.00 0.00 72.50 70.90 2kay s THR 28 CO 0.00 -0.20 0.19 -0.76 -0.54 0.00 0.00 174.62 173.30 2kay s LEU 29 N -3.26 4.86 0.84 4.79 2.01 -0.13 -4.49 118.68 123.29 2kay s LEU 29 Ca 0.30 -1.52 -0.11 0.00 0.01 0.00 0.00 54.13 52.81 2kay s LEU 29 Cb -0.09 -1.90 0.10 0.00 0.01 0.00 0.00 46.19 44.32 2kay s LEU 29 CO 0.21 -0.46 1.13 -0.55 1.01 0.00 0.00 176.35 177.68 2kay s SER 30 N 1.82 3.71 0.34 2.29 0.15 -1.26 -0.15 113.70 120.59 2kay s SER 30 Ca 0.02 2.04 0.14 0.00 0.70 0.00 0.00 55.95 58.85 2kay s SER 30 Cb -0.22 -2.55 1.05 0.00 -1.71 0.00 0.00 66.02 62.59 2kay s SER 30 CO 0.00 -2.57 1.67 -0.09 1.20 0.00 0.00 173.24 173.45 2kay h ARG 31 N -1.43 0.35 0.15 5.44 2.43 -1.72 0.38 114.38 119.97 2kay h ARG 31 Ca -0.44 -0.02 0.02 0.00 -0.81 0.00 0.00 59.98 58.73 2kay h ARG 31 Cb 1.25 -0.08 -0.04 0.00 -0.42 0.00 0.00 29.97 30.68 2kay h ARG 31 CO 0.46 0.23 -0.44 -0.22 -1.51 0.00 0.00 179.97 178.50 2kay h LYS 32 N 0.36 -0.66 -0.78 0.20 1.63 -1.91 -3.03 116.57 112.38 2kay h LYS 32 Ca 0.72 0.05 -0.02 0.00 -0.85 0.00 0.00 60.65 60.55 2kay h LYS 32 Cb 1.60 0.15 -0.04 0.00 -0.60 0.00 0.00 32.23 33.34 2kay h LYS 32 CO -0.59 -0.44 0.42 0.93 -3.45 0.00 0.00 179.45 176.32 2kay h GLU 33 N -0.69 1.09 -0.51 1.90 5.08 -0.58 -1.47 114.58 119.41 2kay h GLU 33 Ca 0.01 -0.13 -0.05 0.00 -1.00 0.00 0.00 59.36 58.19 2kay h GLU 33 Cb 0.70 -0.21 -0.02 0.00 0.50 0.00 0.00 28.75 29.72 2kay h GLU 33 CO -0.23 0.82 0.14 1.25 -1.00 0.00 0.00 179.01 179.98 2kay h LEU 34 N 1.08 0.76 -0.44 1.33 7.12 -1.51 -1.09 115.31 122.56 2kay h LEU 34 Ca 0.27 -0.22 -0.03 0.00 0.13 0.00 0.00 57.88 58.03 2kay h LEU 34 Cb 0.05 -0.20 -0.02 0.00 -0.53 0.00 0.00 40.66 39.96 2kay h LEU 34 CO -0.04 0.79 0.16 0.11 -0.13 0.00 0.00 178.44 179.33 2kay h LYS 35 N 0.70 0.68 -0.57 1.25 1.57 -1.29 -2.40 116.57 116.50 2kay h LYS 35 Ca 0.16 -0.13 0.02 0.00 -1.87 0.00 0.00 60.65 58.83 2kay h LYS 35 Cb 0.31 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 32.48 2kay h LYS 35 CO -0.00 0.63 0.36 1.49 -0.57 0.00 0.00 179.45 181.36 2kay h GLU 36 N 0.58 0.70 0.31 3.15 4.81 -1.14 -2.63 114.58 120.35 2kay h GLU 36 Ca 0.15 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.33 2kay h GLU 36 Cb 0.22 -0.16 -0.01 0.00 0.63 0.00 0.00 28.75 29.43 2kay h GLU 36 CO -0.01 0.46 -0.23 1.25 -0.73 0.00 0.00 179.01 179.76 2kay h LEU 37 N 0.72 -0.59 -0.42 1.64 6.46 -1.04 -2.96 115.31 119.13 2kay h LEU 37 Ca 0.22 0.04 0.02 0.00 -0.12 0.00 0.00 57.88 58.05 2kay h LEU 37 Cb -0.02 0.19 -0.03 0.00 -0.73 0.00 0.00 40.66 40.07 2kay h LEU 37 CO -0.08 -0.35 0.24 0.40 -0.62 0.00 0.00 178.44 178.03 2kay h ILE 38 N -0.54 1.03 0.00 4.05 2.04 -1.36 -0.03 117.51 122.71 2kay h ILE 38 Ca -0.02 -0.17 0.00 0.00 1.00 0.00 0.00 64.86 65.67 2kay h ILE 38 Cb 0.47 0.50 0.00 0.00 -0.74 0.00 0.00 36.82 37.04 2kay h ILE 38 CO -0.00 0.09 0.00 0.29 0.00 0.00 0.00 178.15 178.53 2kay n LYS 39 N -4.86 0.43 -0.14 2.37 4.01 -1.00 -0.59 118.16 118.38 2kay n LYS 39 Ca 0.02 0.06 -0.29 0.00 -0.51 0.00 0.00 58.31 57.58 2kay n LYS 39 Cb 0.07 -1.50 -0.10 0.00 -0.51 0.00 0.00 35.03 32.99 2kay n LYS 39 CO 0.00 0.00 0.00 1.63 -1.11 0.00 0.00 177.40 177.92 2kay n LYS 40 N -1.17 0.59 -0.03 1.97 4.76 -0.79 -3.90 118.16 119.59 2kay n LYS 40 Ca 0.12 0.28 -0.14 0.00 -2.87 0.00 0.00 58.31 55.70 2kay n LYS 40 Cb 0.12 -1.51 -0.11 0.00 -1.84 0.00 0.00 35.03 31.69 2kay n LYS 40 CO 0.00 0.00 0.00 0.93 -1.37 0.00 0.00 177.40 176.96 2kay h GLU 41 N -0.99 0.12 0.02 1.97 3.07 -0.78 -3.37 114.58 114.62 2kay h GLU 41 Ca -0.68 -0.11 -0.25 0.00 -0.50 0.00 0.00 59.36 57.82 2kay h GLU 41 Cb 1.60 0.03 -0.03 0.00 -0.84 0.00 0.00 28.75 29.51 2kay h GLU 41 CO -0.41 0.84 -1.34 -0.07 -1.40 0.00 0.00 179.01 176.63 2kay h LEU 42 N -0.56 0.07 0.00 1.33 -0.00 -1.07 -3.49 115.31 111.59 2kay h LEU 42 Ca -0.02 -0.59 0.00 0.00 -0.00 0.00 0.00 57.88 57.28 2kay h LEU 42 Cb 0.88 -0.02 0.00 0.00 -0.00 0.00 0.00 40.66 41.52 2kay h LEU 42 CO 0.03 1.54 0.00 0.00 -0.00 0.00 0.00 178.44 180.01 2kay n LEU 44 N 0.00 -0.62 0.15 0.00 7.99 -1.26 -4.81 117.00 118.45 2kay n LEU 44 Ca 0.00 1.09 0.06 0.00 -0.01 0.00 0.00 56.01 57.15 2kay n LEU 44 Cb 0.00 -0.89 0.06 0.00 -0.11 0.00 0.00 43.42 42.48 2kay n LEU 44 CO 0.00 -2.34 0.47 1.23 -1.51 0.00 0.00 177.39 175.23 2kay h GLY 45 N 1.86 0.00 1.70 -0.72 0.00 -2.00 -3.22 103.07 100.69 2kay h GLY 45 Ca -0.37 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.96 2kay h GLY 45 CO 0.58 0.00 0.12 0.83 0.00 0.00 0.00 176.54 178.07 2kay h GLU 46 N 0.00 0.00 0.00 4.80 3.07 -2.02 -0.12 114.58 120.31 2kay h GLU 46 Ca -0.02 0.00 -0.06 0.00 -0.50 0.00 0.00 59.36 58.79 2kay h GLU 46 Cb 1.25 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 29.15 2kay h GLU 46 CO 0.04 0.00 -0.26 1.98 -1.40 0.00 0.00 179.01 179.36 2kay h MET 47 N 0.00 0.00 -4.57 2.33 4.05 -1.94 -3.50 114.93 111.31 2kay h MET 47 Ca 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 2kay h MET 47 Cb 0.25 0.00 -0.01 0.00 -0.80 0.00 0.00 31.60 31.04 2kay h MET 47 CO 0.00 0.26 -0.96 1.63 0.23 0.00 0.00 176.91 178.08 2kay n LYS 48 N -3.94 -4.89 -0.11 0.39 4.01 -0.06 -4.57 118.16 108.99 2kay n LYS 48 Ca -0.02 3.58 -0.06 0.00 -0.51 0.00 0.00 58.31 61.30 2kay n LYS 48 Cb 0.34 -4.51 0.00 0.00 -0.51 0.00 0.00 35.03 30.35 2kay n LYS 48 CO 0.00 0.00 0.00 0.93 -1.11 0.00 0.00 177.40 177.22 2kay h GLU 49 N 4.01 -0.15 0.00 1.97 3.07 -1.92 0.76 114.58 122.32 2kay h GLU 49 Ca -0.03 0.01 0.00 0.00 -0.50 0.00 0.00 59.36 58.84 2kay h GLU 49 Cb 0.06 0.03 0.00 0.00 -0.84 0.00 0.00 28.75 28.01 2kay h GLU 49 CO 0.00 -0.10 0.00 1.03 -1.40 0.00 0.00 179.01 178.54 2kay h SER 50 N -0.16 0.00 0.81 1.42 0.87 -1.99 -1.99 113.55 112.51 2kay h SER 50 Ca 0.19 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.75 2kay h SER 50 Cb 0.45 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.41 2kay h SER 50 CO -0.48 0.00 0.00 -0.24 -0.53 0.00 0.00 176.83 175.58 2kay n SER 51 N -2.35 0.08 0.16 6.23 2.88 0.24 -3.10 113.62 117.76 2kay n SER 51 Ca 0.03 0.51 0.01 0.00 -1.33 0.00 0.00 58.87 58.09 2kay n SER 51 Cb 0.30 -0.53 0.25 0.00 -0.75 0.00 0.00 64.21 63.48 2kay n SER 51 CO 0.00 0.00 0.00 0.40 -1.23 0.00 0.00 175.04 174.21 2kay h ILE 52 N 0.00 1.32 -0.31 2.46 2.04 -1.17 -2.35 117.51 119.50 2kay h ILE 52 Ca 0.00 -1.80 0.02 0.00 1.00 0.00 0.00 64.86 64.08 2kay h ILE 52 Cb 0.41 1.99 -0.02 0.00 -0.74 0.00 0.00 36.82 38.46 2kay h ILE 52 CO 0.00 0.51 0.21 -0.78 0.00 0.00 0.00 178.15 178.09 2kay h ASP 53 N 0.00 0.28 0.24 1.72 3.58 -1.70 0.11 116.42 120.65 2kay h ASP 53 Ca -0.01 -0.00 -0.34 0.00 0.42 0.00 0.00 57.03 57.10 2kay h ASP 53 Cb 0.94 -0.07 0.03 0.00 1.72 0.00 0.00 39.33 41.96 2kay h ASP 53 CO 0.07 0.20 -1.55 -0.78 -2.88 0.00 0.00 179.24 174.30 2kay h ASP 54 N 0.33 0.80 -0.45 2.28 1.82 -1.70 -3.02 116.42 116.47 2kay h ASP 54 Ca 0.12 -0.93 -0.07 0.00 -0.39 0.00 0.00 57.03 55.76 2kay h ASP 54 Cb 0.09 -0.26 -0.02 0.00 0.68 0.00 0.00 39.33 39.82 2kay h ASP 54 CO -0.03 1.73 -0.00 0.25 -1.61 0.00 0.00 179.24 179.58 2kay h LEU 55 N 0.13 0.79 -0.66 2.28 6.46 -1.07 -0.43 115.31 122.81 2kay h LEU 55 Ca -0.28 -0.31 -0.07 0.00 -0.12 0.00 0.00 57.88 57.09 2kay h LEU 55 Cb 2.15 -0.21 -0.03 0.00 -0.73 0.00 0.00 40.66 41.84 2kay h LEU 55 CO 0.25 0.91 0.12 0.00 -0.62 0.00 0.00 178.44 179.10 2kay h MET 56 N 0.65 1.09 -0.91 1.25 -0.00 -0.93 -2.53 114.93 113.55 2kay h MET 56 Ca 0.13 -0.28 0.02 0.00 -0.00 0.00 0.00 59.70 59.56 2kay h MET 56 Cb 0.51 -0.13 -0.05 0.00 -0.00 0.00 0.00 31.60 31.93 2kay h MET 56 CO 0.02 0.99 0.60 -0.22 -0.00 0.00 0.00 176.91 178.31 2kay h LYS 57 N 1.01 1.16 -0.14 -0.10 3.11 -1.38 -2.31 116.57 117.91 2kay h LYS 57 Ca 0.20 -0.07 0.04 0.00 -2.81 0.00 0.00 60.65 58.01 2kay h LYS 57 Cb 0.42 -0.26 -0.01 0.00 -1.00 0.00 0.00 32.23 31.38 2kay h LYS 57 CO 0.01 0.77 0.13 1.03 -2.81 0.00 0.00 179.45 178.58 2kay h SER 58 N 1.20 0.00 1.08 4.20 0.87 -0.62 -1.88 113.55 118.39 2kay h SER 58 Ca 0.35 0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.83 2kay h SER 58 Cb -0.08 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 61.87 2kay h SER 58 CO -0.09 0.00 -0.35 -0.07 -0.53 0.00 0.00 176.83 175.80 2kay h LEU 59 N 0.00 0.00 -8.64 2.23 3.38 -1.36 -3.46 115.31 107.46 2kay h LEU 59 Ca 0.07 0.00 -0.67 0.00 0.09 0.00 0.00 57.88 57.36 2kay h LEU 59 Cb 0.33 0.00 -0.21 0.00 0.09 0.00 0.00 40.66 40.87 2kay h LEU 59 CO -0.00 0.35 -0.52 -0.62 0.09 0.00 0.00 178.44 177.73 2kay s ASP 60 N -6.35 5.79 0.16 -0.43 2.15 -0.71 -4.44 116.67 112.85 2kay s ASP 60 Ca 0.01 -0.47 0.26 0.00 0.43 0.00 0.00 52.55 52.79 2kay s ASP 60 Cb 0.10 -2.07 0.79 0.00 -0.30 0.00 0.00 42.92 41.44 2kay s ASP 60 CO 0.68 -0.21 1.72 0.29 -0.17 0.00 0.00 175.17 177.49 2kay n LYS 61 N 5.04 0.23 0.00 4.34 4.01 -1.26 -3.92 118.16 126.59 2kay n LYS 61 Ca -0.13 0.16 0.00 0.00 -0.51 0.00 0.00 58.31 57.83 2kay n LYS 61 Cb 0.49 -1.74 0.00 0.00 -0.51 0.00 0.00 35.03 33.27 2kay n LYS 61 CO 0.00 0.00 0.00 0.27 -1.11 0.00 0.00 177.40 176.56 2kay n ASN 62 N -2.12 0.22 -3.63 4.39 6.94 -1.26 -5.04 115.26 114.76 2kay n ASN 62 Ca 0.05 -0.37 -0.24 0.00 -0.02 0.00 0.00 54.58 54.01 2kay n ASN 62 Cb 0.42 0.78 0.07 0.00 -2.36 0.00 0.00 39.78 38.68 2kay n ASN 62 CO 0.00 0.00 0.00 -1.20 -1.03 0.00 0.00 177.26 175.03 2kay n SER 63 N -0.80 -5.12 0.14 0.53 7.64 -1.25 -4.93 113.62 109.84 2kay n SER 63 Ca 0.00 -0.61 -0.00 0.00 1.01 0.00 0.00 58.87 59.27 2kay n SER 63 Cb 0.00 -4.81 0.18 0.00 -1.01 0.00 0.00 64.21 58.56 2kay n SER 63 CO 0.00 0.00 0.00 -2.24 -3.01 0.00 0.00 175.04 169.79 2kay h ASP 64 N -2.43 0.00 0.00 6.43 3.04 -1.96 -3.47 116.42 118.03 2kay h ASP 64 Ca -0.58 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.21 2kay h ASP 64 Cb 1.37 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.66 2kay h ASP 64 CO 0.57 0.60 0.00 0.00 -2.04 0.00 0.00 179.24 178.37 2kay n GLN 65 N -3.72 0.00 -4.28 4.15 10.64 -1.26 -5.10 117.38 117.82 2kay n GLN 65 Ca -0.01 0.00 -0.22 0.00 -1.83 0.00 0.00 57.00 54.95 2kay n GLN 65 Cb 0.62 0.00 -0.16 0.00 -0.86 0.00 0.00 30.24 29.84 2kay n GLN 65 CO 0.00 0.00 0.00 -1.83 -1.83 0.00 0.00 177.06 173.40 2kay s GLU 66 N -0.26 1.11 -0.62 2.61 -1.05 -1.26 -1.64 118.70 117.59 2kay s GLU 66 Ca 0.00 -0.20 -0.20 0.00 -0.15 0.00 0.00 54.97 54.42 2kay s GLU 66 Cb 0.00 -1.03 0.09 0.00 -0.44 0.00 0.00 34.13 32.75 2kay s GLU 66 CO 0.00 -0.06 0.80 0.42 0.95 0.00 0.00 175.26 177.37 2kay s ILE 67 N 0.87 4.65 0.98 1.83 -1.09 0.79 -4.81 121.20 124.42 2kay s ILE 67 Ca -0.12 -0.79 -0.11 0.00 -2.23 0.00 0.00 60.65 57.41 2kay s ILE 67 Cb -0.15 -4.56 0.18 0.00 -1.58 0.00 0.00 42.46 36.35 2kay s ILE 67 CO 0.01 -1.24 1.11 -0.67 -1.23 0.00 0.00 174.94 172.92 2kay n ASP 68 N 6.80 -0.12 -0.27 3.58 2.03 -1.26 -0.96 116.55 126.34 2kay n ASP 68 Ca -0.07 0.29 0.01 0.00 0.52 0.00 0.00 54.79 55.54 2kay n ASP 68 Cb 0.43 -1.43 0.14 0.00 -0.72 0.00 0.00 41.12 39.54 2kay n ASP 68 CO 0.00 0.00 0.00 0.15 -1.92 0.00 0.00 177.20 175.43 2kay h PHE 69 N -2.08 0.79 0.00 -0.67 3.04 -1.98 0.11 116.94 116.16 2kay h PHE 69 Ca -0.47 0.03 0.00 0.00 3.98 0.00 0.00 57.97 61.51 2kay h PHE 69 Cb 1.28 -0.24 0.00 0.00 2.56 0.00 0.00 35.95 39.55 2kay h PHE 69 CO 0.45 0.34 0.00 0.87 -2.02 0.00 0.00 178.31 177.95 2kay h LYS 70 N 0.76 0.00 0.35 1.11 1.57 -1.96 -0.65 116.57 117.76 2kay h LYS 70 Ca 0.36 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.12 2kay h LYS 70 Cb 0.29 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.60 2kay h LYS 70 CO -0.22 0.00 -0.17 0.93 -0.57 0.00 0.00 179.45 179.42 2kay h GLU 71 N 0.00 -0.46 -0.18 3.15 5.08 -1.30 -3.36 114.58 117.51 2kay h GLU 71 Ca 0.00 0.03 0.05 0.00 -1.00 0.00 0.00 59.36 58.44 2kay h GLU 71 Cb 0.64 0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.99 2kay h GLU 71 CO 0.00 -0.14 0.14 -0.92 -1.00 0.00 0.00 179.01 177.09 2kay h TYR 72 N -0.94 0.00 -0.70 4.33 3.20 -0.54 0.33 116.97 122.65 2kay h TYR 72 Ca -0.05 0.00 0.20 0.00 3.14 0.00 0.00 58.73 62.02 2kay h TYR 72 Cb 0.53 0.00 -0.03 0.00 1.54 0.00 0.00 36.73 38.77 2kay h TYR 72 CO 0.03 0.00 0.50 0.77 -1.64 0.00 0.00 178.16 177.82 2kay h SER 73 N 0.00 0.01 0.10 -2.11 0.02 -1.27 -1.75 113.55 108.55 2kay h SER 73 Ca 0.08 0.00 -0.06 0.00 -0.84 0.00 0.00 61.79 60.97 2kay h SER 73 Cb 0.36 -0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.88 2kay h SER 73 CO -0.00 0.01 -0.21 0.58 -1.14 0.00 0.00 176.83 176.06 2kay h VAL 74 N 0.01 1.21 0.10 2.27 2.07 -1.12 0.13 116.25 120.93 2kay h VAL 74 Ca 0.33 -0.98 -0.00 0.00 0.82 0.00 0.00 66.70 66.87 2kay h VAL 74 Cb 1.32 1.36 0.00 0.00 -1.52 0.00 0.00 31.29 32.45 2kay h VAL 74 CO -0.01 0.30 -0.05 0.15 0.02 0.00 0.00 177.57 177.98 2kay h PHE 75 N 0.19 -0.13 -0.79 1.57 3.57 -1.49 -0.23 116.94 119.65 2kay h PHE 75 Ca 0.03 -0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.59 2kay h PHE 75 Cb 0.49 0.04 -0.05 0.00 2.79 0.00 0.00 35.95 39.23 2kay h PHE 75 CO 0.01 0.23 0.51 -0.07 -2.23 0.00 0.00 178.31 176.76 2kay h LEU 76 N -0.50 0.75 -0.07 0.59 3.38 -1.44 -1.35 115.31 116.67 2kay h LEU 76 Ca -0.01 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.95 2kay h LEU 76 Cb 0.41 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.00 2kay h LEU 76 CO 0.02 0.49 -0.00 0.74 0.09 0.00 0.00 178.44 179.78 2kay h THR 77 N 0.86 1.26 -0.24 0.22 2.02 -0.58 -1.81 112.91 114.64 2kay h THR 77 Ca 0.34 -0.81 -0.01 0.00 0.77 0.00 0.00 66.41 66.69 2kay h THR 77 Cb 0.22 1.67 -0.01 0.00 -1.74 0.00 0.00 68.15 68.29 2kay h THR 77 CO -0.12 0.23 0.10 -0.03 0.37 0.00 0.00 175.52 176.07 2kay h MET 78 N -0.17 0.35 -0.43 6.66 1.85 -0.52 -1.23 114.93 121.44 2kay h MET 78 Ca 0.02 -0.06 -0.06 0.00 -0.61 0.00 0.00 59.70 58.99 2kay h MET 78 Cb 0.36 -0.06 -0.02 0.00 0.43 0.00 0.00 31.60 32.31 2kay h MET 78 CO 0.00 0.38 0.03 -0.07 -0.40 0.00 0.00 176.91 176.86 2kay h LEU 79 N 0.24 0.71 -1.25 3.39 3.38 -1.34 -1.67 115.31 118.77 2kay h LEU 79 Ca 0.08 -0.29 -0.06 0.00 0.09 0.00 0.00 57.88 57.70 2kay h LEU 79 Cb 0.16 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 2kay h LEU 79 CO -0.01 0.82 -0.16 0.00 0.09 0.00 0.00 178.44 179.18 2kay h MET 81 N 0.30 0.47 -0.55 0.00 2.86 -1.06 -2.66 114.93 114.28 2kay h MET 81 Ca 0.06 -0.20 -0.10 0.00 -2.06 0.00 0.00 59.70 57.40 2kay h MET 81 Cb 0.46 -0.02 -0.02 0.00 0.06 0.00 0.00 31.60 32.08 2kay h MET 81 CO 0.03 0.73 -0.04 0.00 1.06 0.00 0.00 176.91 178.69 2kay h ALA 82 N 1.26 0.75 0.00 6.32 0.00 -0.55 -2.58 119.26 124.45 2kay h ALA 82 Ca 0.05 -0.32 -0.01 0.00 0.00 0.00 0.00 54.91 54.63 2kay h ALA 82 Cb 0.76 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.35 2kay h ALA 82 CO 0.06 0.61 -0.04 1.88 0.00 0.00 0.00 179.25 181.76 2kay h TYR 83 N 0.88 0.00 -0.16 0.00 0.05 -1.18 -2.29 116.97 114.26 2kay h TYR 83 Ca 0.15 0.00 -0.19 0.00 0.05 0.00 0.00 58.73 58.74 2kay h TYR 83 Cb 0.60 0.00 0.01 0.00 1.01 0.00 0.00 36.73 38.34 2kay h TYR 83 CO 0.04 0.04 -0.64 -0.97 -1.05 0.00 0.00 178.16 175.58 2kay h ASN 84 N 0.00 0.85 -0.36 3.88 -1.24 -1.11 -2.63 115.58 114.97 2kay h ASN 84 Ca -0.00 -0.61 -0.10 0.00 0.71 0.00 0.00 56.30 56.30 2kay h ASN 84 Cb 0.12 -0.25 -0.02 0.00 0.73 0.00 0.00 38.32 38.90 2kay h ASN 84 CO 0.01 1.32 -0.12 -0.78 -1.29 0.00 0.00 177.43 176.56 2kay h ASP 85 N 0.43 0.80 0.01 1.15 3.58 -1.23 -2.42 116.42 118.74 2kay h ASP 85 Ca -0.03 -0.25 0.03 0.00 0.42 0.00 0.00 57.03 57.20 2kay h ASP 85 Cb 1.27 -0.22 -0.05 0.00 1.72 0.00 0.00 39.33 42.05 2kay h ASP 85 CO 0.13 0.94 -0.33 0.15 -2.88 0.00 0.00 179.24 177.26 2kay h PHE 86 N 0.73 -0.89 -0.13 0.28 3.04 -1.51 -2.86 116.94 115.59 2kay h PHE 86 Ca 0.12 0.03 0.04 0.00 3.98 0.00 0.00 57.97 62.14 2kay h PHE 86 Cb 0.61 0.39 -0.01 0.00 2.56 0.00 0.00 35.95 39.51 2kay h PHE 86 CO 0.03 -0.42 0.13 0.35 -2.02 0.00 0.00 178.31 176.38 2kay h PHE 87 N -0.48 0.00 0.00 0.41 3.04 -1.06 0.52 116.94 119.37 2kay h PHE 87 Ca 0.06 0.00 -0.01 0.00 3.98 0.00 0.00 57.97 62.00 2kay h PHE 87 Cb 0.57 0.00 -0.00 0.00 2.56 0.00 0.00 35.95 39.07 2kay h PHE 87 CO -0.34 0.00 -0.04 -0.07 -2.02 0.00 0.00 178.31 175.83 2kay h LEU 88 N 0.00 0.00 0.08 0.59 3.38 -1.21 -3.16 115.31 114.99 2kay h LEU 88 Ca 0.06 0.00 -0.35 0.00 0.09 0.00 0.00 57.88 57.68 2kay h LEU 88 Cb 0.32 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.04 2kay h LEU 88 CO -0.00 0.04 -1.99 -0.62 0.09 0.00 0.00 178.44 175.97 2kay n GLU 89 N -3.12 0.72 0.24 1.13 -0.58 0.06 -4.50 120.64 114.59 2kay n GLU 89 Ca 0.02 0.25 0.08 0.00 -0.42 0.00 0.00 57.16 57.09 2kay n GLU 89 Cb 0.45 -1.71 0.60 0.00 -0.57 0.00 0.00 31.44 30.21 2kay n GLU 89 CO 0.00 0.00 0.00 -0.44 -0.48 0.00 0.00 177.13 176.21 2kay h ASP 90 N 0.05 0.00 0.19 1.62 3.32 -1.26 -2.67 116.42 117.66 2kay h ASP 90 Ca -0.41 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.64 2kay h ASP 90 Cb 2.03 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.58 2kay h ASP 90 CO 0.07 0.12 -0.16 0.59 -1.72 0.00 0.00 179.24 178.14 2kay n ASN 91 N -4.22 1.02 0.00 6.45 3.02 -1.19 -5.09 115.26 115.25 2kay n ASN 91 Ca -0.03 -0.99 0.00 0.00 -0.03 0.00 0.00 54.58 53.53 2kay n ASN 91 Cb 0.20 0.06 0.00 0.00 -0.61 0.00 0.00 39.78 39.43 2kay n ASN 91 CO 0.00 0.00 0.00 1.17 -2.62 0.00 0.00 177.26 175.81