#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kay s GLU 2 N 0.00 0.39 0.91 0.03 8.01 -1.26 -5.17 118.70 121.62 2kay s GLU 2 Ca 0.00 -0.20 -0.12 0.00 0.01 0.00 0.00 54.97 54.66 2kay s GLU 2 Cb 0.00 -0.37 0.14 0.00 -4.31 0.00 0.00 34.13 29.59 2kay s GLU 2 CO 0.00 0.10 1.12 0.95 0.01 0.00 0.00 175.26 177.44 2kay s THR 3 N -0.18 2.27 0.45 3.63 -4.23 -1.26 -4.77 115.64 111.56 2kay s THR 3 Ca 0.01 0.09 0.16 0.00 -1.18 0.00 0.00 61.69 60.77 2kay s THR 3 Cb -0.02 -2.76 0.20 0.00 1.34 0.00 0.00 72.50 71.26 2kay s THR 3 CO -0.00 -0.11 2.01 1.55 -0.54 0.00 0.00 174.62 177.53 2kay h PRO 4 N -1.51 0.00 -0.34 3.99 0.13 -2.02 0.14 132.00 132.39 2kay h PRO 4 Ca -0.51 0.00 -0.17 0.00 -0.87 0.00 0.00 66.00 64.45 2kay h PRO 4 Cb 1.32 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.44 2kay h PRO 4 CO 0.60 0.17 -0.45 1.25 -0.23 0.00 0.00 178.00 179.34 2kay h LEU 5 N 0.00 0.97 -0.74 1.56 5.85 -1.99 -1.35 115.31 119.62 2kay h LEU 5 Ca -0.00 -0.47 -0.08 0.00 0.84 0.00 0.00 57.88 58.16 2kay h LEU 5 Cb 0.31 -0.28 -0.02 0.00 0.37 0.00 0.00 40.66 41.04 2kay h LEU 5 CO 0.02 1.27 0.05 -0.33 -0.34 0.00 0.00 178.44 179.11 2kay h GLU 6 N 0.71 1.02 -0.68 1.25 5.08 -1.80 -1.21 114.58 118.96 2kay h GLU 6 Ca 0.04 -0.29 0.01 0.00 -1.00 0.00 0.00 59.36 58.12 2kay h GLU 6 Cb 1.04 -0.11 -0.03 0.00 0.50 0.00 0.00 28.75 30.15 2kay h GLU 6 CO 0.10 0.97 0.45 -0.22 -1.00 0.00 0.00 179.01 179.31 2kay h LYS 7 N 0.94 0.90 0.20 2.33 1.63 -0.89 0.47 116.57 122.15 2kay h LYS 7 Ca 0.18 -0.06 -0.01 0.00 -0.85 0.00 0.00 60.65 59.91 2kay h LYS 7 Cb 0.48 -0.20 0.00 0.00 -0.60 0.00 0.00 32.23 31.91 2kay h LYS 7 CO 0.02 0.60 -0.10 0.00 -3.45 0.00 0.00 179.45 176.52 2kay h ALA 8 N 1.24 -0.26 0.00 5.00 0.00 -0.94 -1.58 119.26 122.72 2kay h ALA 8 Ca 0.25 -0.06 -0.04 0.00 0.00 0.00 0.00 54.91 55.06 2kay h ALA 8 Cb -0.10 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 2kay h ALA 8 CO -0.05 -0.65 -0.20 1.37 0.00 0.00 0.00 179.25 179.71 2kay h LEU 9 N -0.27 0.00 -0.07 0.00 8.10 -1.13 -1.75 115.31 120.19 2kay h LEU 9 Ca -0.03 0.00 0.01 0.00 0.11 0.00 0.00 57.88 57.98 2kay h LEU 9 Cb 0.21 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.41 2kay h LEU 9 CO 0.04 0.20 -0.01 0.74 -4.11 0.00 0.00 178.44 175.30 2kay h THR 10 N 0.00 0.94 -0.80 0.15 2.02 -0.65 -2.03 112.91 112.53 2kay h THR 10 Ca -0.00 -0.00 0.07 0.00 0.77 0.00 0.00 66.41 67.24 2kay h THR 10 Cb 0.40 0.93 -0.05 0.00 -1.74 0.00 0.00 68.15 67.69 2kay h THR 10 CO 0.03 0.00 0.53 0.74 0.37 0.00 0.00 175.52 177.18 2kay h THR 11 N 0.01 1.04 0.82 3.16 2.02 -0.43 -0.75 112.91 118.77 2kay h THR 11 Ca 0.03 -0.30 -0.04 0.00 0.77 0.00 0.00 66.41 66.88 2kay h THR 11 Cb 0.05 0.09 0.01 0.00 -1.74 0.00 0.00 68.15 66.55 2kay h THR 11 CO -0.07 0.16 -0.41 0.24 0.37 0.00 0.00 175.52 175.82 2kay h MET 12 N 0.87 -1.08 0.00 6.66 2.86 -1.09 -1.92 114.93 121.23 2kay h MET 12 Ca 0.35 0.07 -0.07 0.00 -2.06 0.00 0.00 59.70 57.99 2kay h MET 12 Cb 0.24 0.25 -0.01 0.00 0.06 0.00 0.00 31.60 32.14 2kay h MET 12 CO -0.12 -0.72 -0.32 -0.39 1.06 0.00 0.00 176.91 176.42 2kay h VAL 13 N -1.12 1.15 0.51 -2.22 -1.51 -1.05 0.63 116.25 112.64 2kay h VAL 13 Ca -0.11 -1.12 -0.02 0.00 -1.23 0.00 0.00 66.70 64.21 2kay h VAL 13 Cb 0.86 1.62 0.00 0.00 -2.13 0.00 0.00 31.29 31.65 2kay h VAL 13 CO 0.18 0.31 -0.24 0.74 -1.23 0.00 0.00 177.57 177.33 2kay h THR 14 N 0.00 0.49 -0.00 7.19 2.02 -1.09 -2.54 112.91 118.99 2kay h THR 14 Ca -0.00 -0.13 -0.22 0.00 0.77 0.00 0.00 66.41 66.83 2kay h THR 14 Cb 0.59 0.55 0.00 0.00 -1.74 0.00 0.00 68.15 67.55 2kay h THR 14 CO 0.04 0.02 -0.93 0.00 0.37 0.00 0.00 175.52 175.03 2kay h THR 15 N -0.76 1.41 -0.66 3.16 1.03 -1.18 -2.92 112.91 113.00 2kay h THR 15 Ca -0.07 -2.46 0.05 0.00 -0.01 0.00 0.00 66.41 63.92 2kay h THR 15 Cb 0.56 2.42 -0.05 0.00 -1.07 0.00 0.00 68.15 70.00 2kay h THR 15 CO 0.11 0.73 0.37 0.15 -0.01 0.00 0.00 175.52 176.88 2kay h PHE 16 N 0.21 0.69 -0.20 0.00 3.57 -0.89 0.14 116.94 120.46 2kay h PHE 16 Ca -0.07 0.02 -0.14 0.00 3.53 0.00 0.00 57.97 61.31 2kay h PHE 16 Cb 1.56 -0.21 -0.01 0.00 2.79 0.00 0.00 35.95 40.08 2kay h PHE 16 CO 0.06 0.35 -0.47 0.45 -2.23 0.00 0.00 178.31 176.46 2kay h HIS 17 N 0.70 0.65 0.00 0.41 3.86 -1.49 0.25 115.15 119.53 2kay h HIS 17 Ca 0.29 -0.21 0.00 0.00 -1.16 0.00 0.00 60.37 59.29 2kay h HIS 17 Cb 0.14 -0.13 0.00 0.00 1.06 0.00 0.00 27.41 28.48 2kay h HIS 17 CO -0.07 0.90 0.00 1.63 0.86 0.00 0.00 177.93 181.25 2kay n LYS 18 N -3.99 0.10 -0.09 2.45 5.02 -0.43 -0.96 118.16 120.25 2kay n LYS 18 Ca -0.02 0.32 -0.17 0.00 -2.02 0.00 0.00 58.31 56.41 2kay n LYS 18 Cb 0.55 -1.68 -0.06 0.00 -0.02 0.00 0.00 35.03 33.82 2kay n LYS 18 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 2kay n TYR 19 N -1.85 0.00 0.24 2.13 4.02 -0.09 -4.49 117.16 117.11 2kay n TYR 19 Ca 0.03 0.00 0.07 0.00 -0.01 0.00 0.00 57.90 57.99 2kay n TYR 19 Cb 0.21 -0.62 0.58 0.00 -0.02 0.00 0.00 39.34 39.49 2kay n TYR 19 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 176.86 176.88 2kay h SER 20 N -0.50 0.00 0.45 7.72 0.87 -0.54 -1.66 113.55 119.89 2kay h SER 20 Ca -0.42 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.14 2kay h SER 20 Cb 1.42 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.38 2kay h SER 20 CO -0.22 0.10 0.00 0.61 -0.53 0.00 0.00 176.83 176.78 2kay n GLY 21 N -1.24 -1.17 2.37 5.77 0.00 -0.14 -4.12 105.19 106.66 2kay n GLY 21 Ca -0.03 -0.14 -0.36 0.00 0.00 0.00 0.00 46.02 45.49 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 -1.24 3.42 0.00 1.61 5.12 -0.63 -4.94 116.66 120.01 2kay n ARG 22 Ca 0.15 -2.08 0.00 0.00 -1.93 0.00 0.00 57.85 53.98 2kay n ARG 22 Cb 0.21 -2.75 0.00 0.00 -1.16 0.00 0.00 32.46 28.75 2kay n ARG 22 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 2kay n GLU 23 N 3.74 0.00 0.00 5.56 -0.58 -1.26 -4.92 120.64 123.18 2kay n GLU 23 Ca 0.73 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 57.47 2kay n GLU 23 Cb 0.22 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.09 2kay n GLU 23 CO 0.00 0.00 0.00 0.41 -0.48 0.00 0.00 177.13 177.06 2kay n GLY 24 N 0.00 0.94 3.75 0.62 0.00 -1.26 -4.50 105.19 104.74 2kay n GLY 24 Ca 0.00 -0.64 -0.31 0.00 0.00 0.00 0.00 46.02 45.08 2kay n GLY 24 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kay s SER 25 N -4.00 4.18 -0.19 1.61 0.01 -1.26 -5.05 113.70 108.99 2kay s SER 25 Ca 0.00 1.76 -0.04 0.00 1.31 0.00 0.00 55.95 58.98 2kay s SER 25 Cb 0.00 -2.44 0.07 0.00 0.21 0.00 0.00 66.02 63.85 2kay s SER 25 CO 0.00 -2.24 0.09 -0.54 0.41 0.00 0.00 173.24 170.96 2kay s LYS 26 N -4.90 0.18 0.00 12.44 1.02 -1.26 -4.30 119.74 122.93 2kay s LYS 26 Ca 0.62 -0.21 0.00 0.00 0.02 0.00 0.00 55.97 56.40 2kay s LYS 26 Cb -0.18 -1.79 0.00 0.00 -0.52 0.00 0.00 37.83 35.34 2kay s LYS 26 CO 0.56 -0.72 0.00 1.28 -0.92 0.00 0.00 175.35 175.56 2kay n LEU 27 N 5.23 0.00 -4.47 3.17 4.77 -1.26 -4.99 117.00 119.45 2kay n LEU 27 Ca -0.07 0.00 -0.23 0.00 -0.03 0.00 0.00 56.01 55.67 2kay n LEU 27 Cb 0.48 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.47 2kay n LEU 27 CO 0.10 0.00 -0.43 0.42 -1.33 0.00 0.00 177.39 176.14 2kay s THR 28 N -2.21 2.21 -0.29 -5.08 -4.23 -1.26 -3.66 115.64 101.13 2kay s THR 28 Ca 0.00 -2.29 -0.09 0.00 -1.18 0.00 0.00 61.69 58.13 2kay s THR 28 Cb 0.00 -2.38 -0.02 0.00 1.34 0.00 0.00 72.50 71.44 2kay s THR 28 CO 0.00 -0.36 0.12 -0.76 -0.54 0.00 0.00 174.62 173.08 2kay s LEU 29 N -3.50 3.85 0.61 4.79 1.43 -0.56 -4.63 118.68 120.67 2kay s LEU 29 Ca 0.30 -0.39 -0.11 0.00 -1.03 0.00 0.00 54.13 52.90 2kay s LEU 29 Cb -0.01 -1.97 -0.04 0.00 0.03 0.00 0.00 46.19 44.20 2kay s LEU 29 CO 0.14 -0.13 1.01 -0.55 0.23 0.00 0.00 176.35 177.06 2kay s SER 30 N 1.62 6.18 0.30 2.29 0.15 -1.26 -1.30 113.70 121.68 2kay s SER 30 Ca 0.05 1.36 0.01 0.00 0.70 0.00 0.00 55.95 58.07 2kay s SER 30 Cb -0.16 -2.42 0.72 0.00 -1.71 0.00 0.00 66.02 62.45 2kay s SER 30 CO 0.05 -0.87 1.57 -0.09 1.20 0.00 0.00 173.24 175.10 2kay h ARG 31 N -0.30 0.02 0.00 5.44 1.12 -2.01 0.90 114.38 119.55 2kay h ARG 31 Ca -0.44 -0.00 -0.12 0.00 -1.11 0.00 0.00 59.98 58.30 2kay h ARG 31 Cb 1.20 -0.00 -0.02 0.00 -0.01 0.00 0.00 29.97 31.13 2kay h ARG 31 CO 0.62 0.01 -0.59 -0.22 -3.11 0.00 0.00 179.97 176.68 2kay h LYS 32 N 0.02 0.00 0.54 0.20 3.11 -1.96 -2.26 116.57 116.22 2kay h LYS 32 Ca 0.58 0.00 -0.03 0.00 -2.81 0.00 0.00 60.65 58.40 2kay h LYS 32 Cb 1.18 0.00 0.01 0.00 -1.00 0.00 0.00 32.23 32.41 2kay h LYS 32 CO -0.91 0.59 -0.26 0.93 -2.81 0.00 0.00 179.45 176.99 2kay h GLU 33 N 0.00 -0.70 -0.59 1.90 5.08 -1.19 -3.12 114.58 115.96 2kay h GLU 33 Ca -0.01 0.05 0.06 0.00 -1.00 0.00 0.00 59.36 58.46 2kay h GLU 33 Cb 1.25 0.16 -0.05 0.00 0.50 0.00 0.00 28.75 30.61 2kay h GLU 33 CO 0.08 -0.39 0.30 1.25 -1.00 0.00 0.00 179.01 179.24 2kay h LEU 34 N -1.00 0.42 -1.69 1.33 5.85 -1.45 -0.63 115.31 118.13 2kay h LEU 34 Ca -0.07 0.04 -0.01 0.00 0.84 0.00 0.00 57.88 58.67 2kay h LEU 34 Cb 0.63 -0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.61 2kay h LEU 34 CO 0.12 0.27 0.03 0.50 -0.34 0.00 0.00 178.44 179.03 2kay h LYS 35 N 0.56 0.22 0.00 1.25 3.11 -1.50 -0.99 116.57 119.22 2kay h LYS 35 Ca 0.27 -0.02 -0.20 0.00 -2.81 0.00 0.00 60.65 57.88 2kay h LYS 35 Cb 0.20 -0.04 -0.03 0.00 -1.00 0.00 0.00 32.23 31.36 2kay h LYS 35 CO -0.20 0.22 -1.06 1.49 -2.81 0.00 0.00 179.45 177.09 2kay h GLU 36 N 0.23 0.00 0.07 1.90 4.57 -1.29 -3.37 114.58 116.69 2kay h GLU 36 Ca 0.06 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.23 2kay h GLU 36 Cb 0.10 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.69 2kay h GLU 36 CO -0.00 0.79 -0.03 1.25 -1.18 0.00 0.00 179.01 179.83 2kay h LEU 37 N 0.00 -0.08 0.10 1.64 6.46 -0.38 -3.24 115.31 119.81 2kay h LEU 37 Ca -0.07 -0.53 0.01 0.00 -0.12 0.00 0.00 57.88 57.18 2kay h LEU 37 Cb 1.74 0.02 -0.05 0.00 -0.73 0.00 0.00 40.66 41.64 2kay h LEU 37 CO 0.11 0.54 -0.52 0.40 -0.62 0.00 0.00 178.44 178.35 2kay h ILE 38 N -0.76 0.00 0.00 4.05 2.04 -1.39 0.24 117.51 121.69 2kay h ILE 38 Ca -0.01 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.85 2kay h ILE 38 Cb 0.60 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.68 2kay h ILE 38 CO 0.02 0.00 0.00 2.29 0.00 0.00 0.00 178.15 180.46 2kay n LYS 39 N -5.40 0.91 -0.07 2.37 -0.00 -1.26 -0.96 118.16 113.75 2kay n LYS 39 Ca -0.08 0.00 -0.07 0.00 -0.00 0.00 0.00 58.31 58.16 2kay n LYS 39 Cb 0.40 -1.03 -0.10 0.00 -0.00 0.00 0.00 35.03 34.29 2kay n LYS 39 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 2kay n LYS 40 N -0.53 1.63 0.13 -1.58 4.76 -0.51 -4.55 118.16 117.51 2kay n LYS 40 Ca 0.01 0.00 -0.11 0.00 -2.87 0.00 0.00 58.31 55.35 2kay n LYS 40 Cb 0.01 -1.35 -0.06 0.00 -1.84 0.00 0.00 35.03 31.78 2kay n LYS 40 CO 0.00 0.00 0.00 1.49 -1.37 0.00 0.00 177.40 177.52 2kay h GLU 41 N 0.00 -0.39 -5.11 1.97 4.81 0.03 -3.43 114.58 112.46 2kay h GLU 41 Ca -0.37 0.03 -0.63 0.00 -0.13 0.00 0.00 59.36 58.26 2kay h GLU 41 Cb 1.82 0.09 -0.17 0.00 0.63 0.00 0.00 28.75 31.12 2kay h GLU 41 CO 0.01 -0.08 -0.55 -0.51 -0.73 0.00 0.00 179.01 177.15 2kay s LEU 42 N -9.15 3.85 -0.30 1.64 2.01 -0.13 -5.02 118.68 111.58 2kay s LEU 42 Ca -0.11 0.02 0.10 0.00 0.01 0.00 0.00 54.13 54.15 2kay s LEU 42 Cb 0.01 -2.01 0.60 0.00 0.01 0.00 0.00 46.19 44.80 2kay s LEU 42 CO 0.40 0.07 1.62 0.00 1.01 0.00 0.00 176.35 179.46 2kay s LEU 44 N -3.10 0.77 0.00 0.00 0.05 -1.26 -5.13 118.68 110.01 2kay s LEU 44 Ca 0.49 -1.23 0.00 0.00 0.05 0.00 0.00 54.13 53.44 2kay s LEU 44 Cb 0.41 1.30 0.00 0.00 -2.05 0.00 0.00 46.19 45.86 2kay s LEU 44 CO 0.07 -1.11 0.00 0.61 -0.55 0.00 0.00 176.35 175.37 2kay n GLY 45 N -0.41 -2.25 2.17 -3.48 0.00 -1.26 -4.41 105.19 95.55 2kay n GLY 45 Ca 0.00 -1.52 -0.20 0.00 0.00 0.00 0.00 46.02 44.30 2kay n GLY 45 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2kay n GLU 46 N -0.93 2.45 -1.44 1.61 4.07 -1.26 -4.83 120.64 120.32 2kay n GLU 46 Ca 0.00 -1.58 -0.32 0.00 -0.06 0.00 0.00 57.16 55.20 2kay n GLU 46 Cb 0.01 -2.17 -0.06 0.00 -0.06 0.00 0.00 31.44 29.16 2kay n GLU 46 CO 0.00 0.00 0.00 -0.12 -0.06 0.00 0.00 177.13 176.95 2kay n MET 47 N 2.26 3.41 -3.25 5.31 1.56 -1.26 -4.77 117.12 120.37 2kay n MET 47 Ca 0.50 -2.28 -0.20 0.00 -0.27 0.00 0.00 57.70 55.45 2kay n MET 47 Cb 0.71 -2.51 0.02 0.00 2.15 0.00 0.00 33.22 33.60 2kay n MET 47 CO 0.00 0.00 0.00 0.15 -0.73 0.00 0.00 175.97 175.39 2kay s LYS 48 N 0.62 2.46 0.27 2.12 1.02 -1.26 -4.79 119.74 120.18 2kay s LYS 48 Ca 0.64 -1.59 -0.03 0.00 0.02 0.00 0.00 55.97 55.01 2kay s LYS 48 Cb 0.24 -2.54 0.40 0.00 -0.52 0.00 0.00 37.83 35.40 2kay s LYS 48 CO -0.08 -0.57 1.91 0.93 -0.92 0.00 0.00 175.35 176.62 2kay h GLU 49 N 0.52 1.16 0.00 1.68 4.39 -1.97 0.21 114.58 120.56 2kay h GLU 49 Ca -0.35 -0.07 0.00 0.00 0.34 0.00 0.00 59.36 59.28 2kay h GLU 49 Cb 1.29 -0.26 0.00 0.00 -0.10 0.00 0.00 28.75 29.67 2kay h GLU 49 CO 0.47 0.77 0.00 0.45 -1.16 0.00 0.00 179.01 179.54 2kay n SER 50 N -4.46 0.00 0.00 1.42 2.88 -1.26 -1.28 113.62 110.92 2kay n SER 50 Ca 0.14 -0.94 0.00 0.00 -1.33 0.00 0.00 58.87 56.74 2kay n SER 50 Cb 0.13 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.59 2kay n SER 50 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 2kay n SER 51 N -0.69 0.70 -0.34 -3.46 2.88 -0.03 -4.71 113.62 107.97 2kay n SER 51 Ca 0.05 0.00 0.09 0.00 -1.33 0.00 0.00 58.87 57.68 2kay n SER 51 Cb 0.02 0.00 0.29 0.00 -0.75 0.00 0.00 64.21 63.77 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 0.87 0.32 2.46 2.04 -0.59 0.19 117.51 122.80 2kay h ILE 52 Ca 0.00 -0.31 -0.02 0.00 1.00 0.00 0.00 64.86 65.54 2kay h ILE 52 Cb 0.91 -0.09 0.00 0.00 -0.74 0.00 0.00 36.82 36.90 2kay h ILE 52 CO 0.00 0.16 -0.15 -0.78 0.00 0.00 0.00 178.15 177.38 2kay h ASP 53 N 0.89 -0.36 0.58 1.72 3.58 -1.43 -0.83 116.42 120.57 2kay h ASP 53 Ca 0.49 -0.13 -0.13 0.00 0.42 0.00 0.00 57.03 57.69 2kay h ASP 53 Cb 0.60 0.09 -0.02 0.00 1.72 0.00 0.00 39.33 41.72 2kay h ASP 53 CO -0.26 -0.07 -0.60 -0.78 -2.88 0.00 0.00 179.24 174.65 2kay h ASP 54 N -0.66 0.02 0.04 2.28 3.58 -1.75 -1.60 116.42 118.33 2kay h ASP 54 Ca -0.04 -0.01 0.01 0.00 0.42 0.00 0.00 57.03 57.41 2kay h ASP 54 Cb 0.47 -0.01 -0.02 0.00 1.72 0.00 0.00 39.33 41.49 2kay h ASP 54 CO 0.07 0.61 -0.10 0.25 -2.88 0.00 0.00 179.24 177.19 2kay h LEU 55 N 0.01 -0.29 -0.45 2.28 6.46 -1.01 -1.11 115.31 121.19 2kay h LEU 55 Ca -0.01 0.04 0.09 0.00 -0.12 0.00 0.00 57.88 57.88 2kay h LEU 55 Cb 1.06 0.11 -0.08 0.00 -0.73 0.00 0.00 40.66 41.03 2kay h LEU 55 CO 0.08 -0.15 -0.02 -0.03 -0.62 0.00 0.00 178.44 177.69 2kay h MET 56 N -0.20 0.09 0.00 1.25 4.05 -0.48 0.15 114.93 119.79 2kay h MET 56 Ca 0.03 -0.01 -0.02 0.00 -0.28 0.00 0.00 59.70 59.42 2kay h MET 56 Cb 0.22 -0.02 -0.00 0.00 -0.80 0.00 0.00 31.60 31.00 2kay h MET 56 CO -0.07 0.06 -0.10 0.87 0.23 0.00 0.00 176.91 177.90 2kay h LYS 57 N 0.09 0.00 0.00 0.39 1.57 -1.12 -2.66 116.57 114.84 2kay h LYS 57 Ca 0.23 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.84 2kay h LYS 57 Cb 0.34 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.62 2kay h LYS 57 CO -0.40 0.10 -1.32 0.77 -0.57 0.00 0.00 179.45 178.03 2kay h SER 58 N 0.00 0.00 -0.63 0.86 0.02 -0.17 -3.34 113.55 110.29 2kay h SER 58 Ca -0.00 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.91 2kay h SER 58 Cb 0.20 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 62.72 2kay h SER 58 CO 0.01 0.57 0.23 -0.07 -1.14 0.00 0.00 176.83 176.43 2kay h LEU 59 N 0.00 0.88 -9.78 5.07 3.38 -0.40 -3.45 115.31 111.01 2kay h LEU 59 Ca -0.14 -0.19 -0.54 0.00 0.09 0.00 0.00 57.88 57.10 2kay h LEU 59 Cb 1.57 -0.23 -0.04 0.00 0.09 0.00 0.00 40.66 42.05 2kay h LEU 59 CO 0.05 0.83 0.05 -0.62 0.09 0.00 0.00 178.44 178.84 2kay s ASP 60 N -6.18 7.09 0.00 -0.43 2.15 -1.10 -4.78 116.67 113.42 2kay s ASP 60 Ca -0.13 1.37 0.22 0.00 0.43 0.00 0.00 52.55 54.44 2kay s ASP 60 Cb 0.13 -2.40 0.61 0.00 -0.30 0.00 0.00 42.92 40.96 2kay s ASP 60 CO 0.81 0.15 1.51 0.29 -0.17 0.00 0.00 175.17 177.76 2kay n LYS 61 N 1.20 2.72 0.00 4.34 4.01 -1.26 -4.72 118.16 124.45 2kay n LYS 61 Ca -0.06 -2.60 0.00 0.00 -0.51 0.00 0.00 58.31 55.14 2kay n LYS 61 Cb 0.51 -1.55 0.00 0.00 -0.51 0.00 0.00 35.03 33.48 2kay n LYS 61 CO 0.00 0.00 0.00 0.09 -1.11 0.00 0.00 177.40 176.38 2kay n ASN 62 N 1.57 0.00 -3.00 4.39 4.13 -1.26 -5.02 115.26 116.07 2kay n ASN 62 Ca 0.23 0.00 -0.22 0.00 1.68 0.00 0.00 54.58 56.28 2kay n ASN 62 Cb 0.61 0.00 0.02 0.00 -1.54 0.00 0.00 39.78 38.87 2kay n ASN 62 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 2kay n SER 63 N -0.28 -5.30 0.00 6.41 7.64 -1.26 -4.91 113.62 115.91 2kay n SER 63 Ca 0.00 -0.25 0.14 0.00 1.01 0.00 0.00 58.87 59.77 2kay n SER 63 Cb 0.00 -4.33 0.82 0.00 -1.01 0.00 0.00 64.21 59.68 2kay n SER 63 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 2kay n ASP 64 N -2.36 0.00 0.00 6.43 5.75 -1.26 -4.89 116.55 120.22 2kay n ASP 64 Ca -0.10 -1.08 0.00 0.00 -0.01 0.00 0.00 54.79 53.59 2kay n ASP 64 Cb 0.61 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.70 2kay n ASP 64 CO 0.00 0.00 0.00 1.67 -0.11 0.00 0.00 177.20 178.76 2kay n GLN 65 N -0.94 0.00 -3.71 0.11 7.27 -1.26 -4.94 117.38 113.91 2kay n GLN 65 Ca 0.21 0.00 -0.37 0.00 0.07 0.00 0.00 57.00 56.91 2kay n GLN 65 Cb 0.09 -3.55 -0.10 0.00 2.41 0.00 0.00 30.24 29.09 2kay n GLN 65 CO 0.00 0.00 0.00 -1.21 0.07 0.00 0.00 177.06 175.92 2kay s GLU 66 N 0.00 3.96 -0.79 3.69 2.02 -1.26 -3.95 118.70 122.37 2kay s GLU 66 Ca 0.00 -0.32 -0.18 0.00 0.02 0.00 0.00 54.97 54.48 2kay s GLU 66 Cb 0.00 -3.49 0.13 0.00 0.10 0.00 0.00 34.13 30.87 2kay s GLU 66 CO 0.00 -0.01 0.94 0.42 0.02 0.00 0.00 175.26 176.63 2kay s ILE 67 N 1.23 4.86 0.52 -1.63 -1.09 -0.42 -4.89 121.20 119.77 2kay s ILE 67 Ca 0.07 -1.43 -0.21 0.00 -2.23 0.00 0.00 60.65 56.84 2kay s ILE 67 Cb -0.14 -4.64 -0.08 0.00 -1.58 0.00 0.00 42.46 36.02 2kay s ILE 67 CO 0.05 -1.32 0.91 -0.67 -1.23 0.00 0.00 174.94 172.68 2kay n ASP 68 N 6.19 0.68 -0.35 3.58 -0.08 -1.26 -1.49 116.55 123.82 2kay n ASP 68 Ca 0.10 0.89 0.24 0.00 -1.51 0.00 0.00 54.79 54.51 2kay n ASP 68 Cb 0.47 -1.34 0.51 0.00 2.34 0.00 0.00 41.12 43.10 2kay n ASP 68 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 2kay h PHE 69 N 0.89 0.71 -0.04 -0.67 3.04 -1.97 0.19 116.94 119.09 2kay h PHE 69 Ca -0.46 0.03 -0.11 0.00 3.98 0.00 0.00 57.97 61.41 2kay h PHE 69 Cb 1.36 -0.20 -0.01 0.00 2.56 0.00 0.00 35.95 39.65 2kay h PHE 69 CO 0.39 -0.00 -0.47 -0.22 -2.02 0.00 0.00 178.31 175.99 2kay h LYS 70 N 0.37 0.10 0.02 1.11 3.64 -1.93 -0.14 116.57 119.74 2kay h LYS 70 Ca 0.65 -0.05 -0.07 0.00 -1.27 0.00 0.00 60.65 59.91 2kay h LYS 70 Cb 1.65 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 33.48 2kay h LYS 70 CO -0.37 0.55 -0.29 0.93 -2.27 0.00 0.00 179.45 178.00 2kay h GLU 71 N 0.08 0.15 -0.40 1.90 5.08 -1.07 -3.29 114.58 117.03 2kay h GLU 71 Ca 0.00 -0.19 0.12 0.00 -1.00 0.00 0.00 59.36 58.29 2kay h GLU 71 Cb 0.86 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 30.15 2kay h GLU 71 CO 0.07 0.99 0.34 -0.92 -1.00 0.00 0.00 179.01 178.48 2kay h TYR 72 N -0.60 0.00 0.00 4.33 3.20 -0.81 0.13 116.97 123.22 2kay h TYR 72 Ca -0.04 0.00 -0.01 0.00 3.14 0.00 0.00 58.73 61.81 2kay h TYR 72 Cb 1.11 0.00 -0.00 0.00 1.54 0.00 0.00 36.73 39.38 2kay h TYR 72 CO 0.21 0.00 -0.07 0.77 -1.64 0.00 0.00 178.16 177.43 2kay h SER 73 N 0.00 0.00 1.03 -2.11 0.02 -1.08 -2.48 113.55 108.93 2kay h SER 73 Ca 0.19 0.00 -0.18 0.00 -0.84 0.00 0.00 61.79 60.97 2kay h SER 73 Cb 0.86 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.38 2kay h SER 73 CO -0.00 0.07 -0.84 -0.37 -1.14 0.00 0.00 176.83 174.55 2kay h VAL 74 N 0.00 1.50 0.52 2.27 -1.51 -0.88 -1.87 116.25 116.28 2kay h VAL 74 Ca -0.00 -2.96 -0.03 0.00 -1.23 0.00 0.00 66.70 62.48 2kay h VAL 74 Cb 0.16 2.64 0.00 0.00 -2.13 0.00 0.00 31.29 31.96 2kay h VAL 74 CO 0.01 0.82 -0.25 0.15 -1.23 0.00 0.00 177.57 177.07 2kay h PHE 75 N 0.00 -0.65 -0.94 5.19 3.57 -1.52 -2.19 116.94 120.40 2kay h PHE 75 Ca -0.01 -0.02 0.09 0.00 3.53 0.00 0.00 57.97 61.57 2kay h PHE 75 Cb 1.58 0.22 -0.07 0.00 2.79 0.00 0.00 35.95 40.47 2kay h PHE 75 CO 0.00 -0.41 0.60 -0.07 -2.23 0.00 0.00 178.31 176.21 2kay h LEU 76 N -0.70 0.88 0.54 0.59 3.38 -1.49 -2.44 115.31 116.07 2kay h LEU 76 Ca -0.07 0.02 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 2kay h LEU 76 Cb 0.54 -0.16 0.01 0.00 0.09 0.00 0.00 40.66 41.14 2kay h LEU 76 CO 0.12 0.52 -0.26 0.74 0.09 0.00 0.00 178.44 179.65 2kay h THR 77 N 0.97 0.46 -0.76 0.22 2.02 -1.19 -0.25 112.91 114.39 2kay h THR 77 Ca 0.43 -0.06 -0.01 0.00 0.77 0.00 0.00 66.41 67.54 2kay h THR 77 Cb 0.37 0.49 -0.04 0.00 -1.74 0.00 0.00 68.15 67.23 2kay h THR 77 CO -0.19 0.01 0.44 0.00 0.37 0.00 0.00 175.52 176.15 2kay h MET 78 N -0.77 1.04 -0.61 6.66 -0.00 -1.21 -1.04 114.93 119.01 2kay h MET 78 Ca -0.07 -0.10 -0.06 0.00 -0.00 0.00 0.00 59.70 59.46 2kay h MET 78 Cb 0.58 -0.21 -0.02 0.00 -0.00 0.00 0.00 31.60 31.94 2kay h MET 78 CO 0.12 0.75 0.14 -0.07 -0.00 0.00 0.00 176.91 177.84 2kay h LEU 79 N 1.05 0.93 -0.71 -0.10 3.38 -1.34 -0.38 115.31 118.15 2kay h LEU 79 Ca 0.27 -0.24 -0.14 0.00 0.09 0.00 0.00 57.88 57.86 2kay h LEU 79 Cb -0.01 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.48 2kay h LEU 79 CO -0.05 0.93 -0.59 0.00 0.09 0.00 0.00 178.44 178.83 2kay h MET 81 N 0.14 0.74 -0.65 0.00 2.86 -1.10 -3.25 114.93 113.67 2kay h MET 81 Ca -0.00 -0.22 -0.04 0.00 -2.06 0.00 0.00 59.70 57.37 2kay h MET 81 Cb 1.07 -0.07 -0.03 0.00 0.06 0.00 0.00 31.60 32.63 2kay h MET 81 CO 0.09 0.80 0.23 0.00 1.06 0.00 0.00 176.91 179.09 2kay h ALA 82 N 0.91 1.18 0.00 6.32 0.00 -0.78 -2.06 119.26 124.83 2kay h ALA 82 Ca 0.13 -0.19 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 2kay h ALA 82 Cb 0.45 -0.26 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 2kay h ALA 82 CO 0.02 0.58 -0.00 1.88 0.00 0.00 0.00 179.25 181.73 2kay h TYR 83 N 0.95 0.00 -0.27 0.00 0.05 -1.36 -1.95 116.97 114.39 2kay h TYR 83 Ca 0.22 0.00 -0.17 0.00 0.05 0.00 0.00 58.73 58.83 2kay h TYR 83 Cb 0.23 0.00 0.00 0.00 1.01 0.00 0.00 36.73 37.97 2kay h TYR 83 CO 0.02 0.00 -0.50 -0.97 -1.05 0.00 0.00 178.16 175.66 2kay h ASN 84 N 0.00 0.90 -0.20 3.88 -0.00 -1.42 -2.55 115.58 116.19 2kay h ASN 84 Ca -0.00 -0.53 -0.08 0.00 -0.00 0.00 0.00 56.30 55.69 2kay h ASN 84 Cb 0.07 -0.26 -0.00 0.00 -0.00 0.00 0.00 38.32 38.13 2kay h ASN 84 CO 0.00 1.27 -0.17 -0.78 -0.00 0.00 0.00 177.43 177.74 2kay h ASP 85 N 0.57 0.50 -0.59 1.15 3.58 -1.44 -2.40 116.42 117.78 2kay h ASP 85 Ca 0.01 -0.46 0.10 0.00 0.42 0.00 0.00 57.03 57.10 2kay h ASP 85 Cb 1.10 -0.14 -0.08 0.00 1.72 0.00 0.00 39.33 41.94 2kay h ASP 85 CO 0.11 0.86 0.16 0.15 -2.88 0.00 0.00 179.24 177.64 2kay h PHE 86 N 0.14 0.27 0.00 0.28 3.04 -1.51 -2.05 116.94 117.11 2kay h PHE 86 Ca 0.03 0.03 -0.07 0.00 3.98 0.00 0.00 57.97 61.95 2kay h PHE 86 Cb 0.71 -0.03 -0.01 0.00 2.56 0.00 0.00 35.95 39.18 2kay h PHE 86 CO 0.08 0.02 -0.31 0.35 -2.02 0.00 0.00 178.31 176.42 2kay h PHE 87 N 0.31 0.00 0.00 0.41 3.57 -1.31 -2.72 116.94 117.19 2kay h PHE 87 Ca 0.31 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.81 2kay h PHE 87 Cb 0.43 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.17 2kay h PHE 87 CO -0.22 0.31 0.00 1.28 -2.23 0.00 0.00 178.31 177.46 2kay n LEU 88 N -3.77 0.00 -0.90 0.59 4.77 -0.77 -1.71 117.00 115.21 2kay n LEU 88 Ca -0.01 0.41 0.12 0.00 -0.03 0.00 0.00 56.01 56.50 2kay n LEU 88 Cb 0.40 -0.41 0.16 0.00 -2.33 0.00 0.00 43.42 41.25 2kay n LEU 88 CO 0.36 -0.17 0.67 -0.62 -1.33 0.00 0.00 177.39 176.30 2kay n GLU 89 N -1.41 2.24 -0.08 3.23 -0.58 -1.03 -4.29 120.64 118.73 2kay n GLU 89 Ca 0.06 -1.81 -0.06 0.00 -0.42 0.00 0.00 57.16 54.93 2kay n GLU 89 Cb 0.18 -1.46 -0.02 0.00 -0.57 0.00 0.00 31.44 29.56 2kay n GLU 89 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 2kay n ASP 90 N 1.19 1.84 -0.32 1.62 2.03 -0.69 -4.79 116.55 117.42 2kay n ASP 90 Ca 0.15 0.57 0.13 0.00 0.52 0.00 0.00 54.79 56.15 2kay n ASP 90 Cb 0.57 -0.85 0.58 0.00 -0.72 0.00 0.00 41.12 40.70 2kay n ASP 90 CO 0.00 0.00 0.00 -0.46 -1.92 0.00 0.00 177.20 174.82 2kay n ASN 91 N -4.58 0.99 0.00 1.67 0.23 -0.94 -5.15 115.26 107.49 2kay n ASN 91 Ca -0.10 -1.43 0.12 0.00 -0.53 0.00 0.00 54.58 52.64 2kay n ASN 91 Cb 0.34 -0.03 0.70 0.00 -2.08 0.00 0.00 39.78 38.71 2kay n ASN 91 CO 0.00 0.00 0.00 2.29 -0.93 0.00 0.00 177.26 178.62