#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 -3.80 0.03 4.71 -1.26 -5.18 120.64 115.14 2kay n GLU 2 Ca 0.00 0.00 -0.10 0.00 -0.01 0.00 0.00 57.16 57.05 2kay n GLU 2 Cb 0.00 0.00 -0.06 0.00 -1.01 0.00 0.00 31.44 30.37 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 2.94 0.07 0.23 2.62 -4.23 -1.26 -5.08 115.64 110.94 2kay s THR 3 Ca 0.00 -0.99 -0.06 0.00 -1.18 0.00 0.00 61.69 59.46 2kay s THR 3 Cb 0.00 -1.50 0.15 0.00 1.34 0.00 0.00 72.50 72.49 2kay s THR 3 CO 0.00 -0.33 1.78 1.55 -0.54 0.00 0.00 174.62 177.08 2kay h PRO 4 N 2.45 1.09 -0.00 3.99 0.13 -2.02 -2.51 132.00 135.13 2kay h PRO 4 Ca -0.32 -0.22 -0.00 0.00 -0.87 0.00 0.00 66.00 64.59 2kay h PRO 4 Cb 1.24 -0.17 0.00 0.00 0.13 0.00 0.00 31.00 32.20 2kay h PRO 4 CO 0.47 0.92 -0.00 1.25 -0.23 0.00 0.00 178.00 180.40 2kay h LEU 5 N 1.05 0.00 -0.99 1.56 5.85 -1.98 -1.25 115.31 119.55 2kay h LEU 5 Ca 0.23 -0.56 -0.05 0.00 0.84 0.00 0.00 57.88 58.34 2kay h LEU 5 Cb 0.27 -0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.27 2kay h LEU 5 CO -0.01 0.57 0.17 -0.33 -0.34 0.00 0.00 178.44 178.50 2kay h GLU 6 N -0.56 0.90 -0.30 1.25 3.07 -1.99 0.17 114.58 117.11 2kay h GLU 6 Ca 0.00 -0.18 -0.10 0.00 -0.50 0.00 0.00 59.36 58.58 2kay h GLU 6 Cb 0.57 -0.14 -0.01 0.00 -0.84 0.00 0.00 28.75 28.32 2kay h GLU 6 CO 0.00 0.79 -0.24 0.87 -1.40 0.00 0.00 179.01 179.02 2kay h LYS 7 N 0.87 0.59 -0.46 2.33 1.57 -1.50 0.12 116.57 120.10 2kay h LYS 7 Ca 0.20 -0.23 -0.10 0.00 -1.87 0.00 0.00 60.65 58.65 2kay h LYS 7 Cb 0.27 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.53 2kay h LYS 7 CO -0.01 0.79 -0.09 0.00 -0.57 0.00 0.00 179.45 179.57 2kay h ALA 8 N 1.22 0.63 -0.45 3.86 0.00 0.08 -0.93 119.26 123.66 2kay h ALA 8 Ca 0.07 -0.32 -0.02 0.00 0.00 0.00 0.00 54.91 54.64 2kay h ALA 8 Cb 0.70 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 18.30 2kay h ALA 8 CO 0.05 0.51 0.20 -0.07 0.00 0.00 0.00 179.25 179.94 2kay h LEU 9 N 0.71 0.60 -0.26 0.00 3.38 -0.64 -0.56 115.31 118.54 2kay h LEU 9 Ca 0.12 -0.15 0.06 0.00 0.09 0.00 0.00 57.88 58.00 2kay h LEU 9 Cb 0.62 -0.16 -0.06 0.00 0.09 0.00 0.00 40.66 41.16 2kay h LEU 9 CO 0.04 0.58 -0.13 0.74 0.09 0.00 0.00 178.44 179.77 2kay h THR 10 N 0.59 0.61 -0.28 0.22 2.02 -0.65 0.29 112.91 115.70 2kay h THR 10 Ca 0.15 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.38 2kay h THR 10 Cb 0.15 0.61 -0.04 0.00 -1.74 0.00 0.00 68.15 67.13 2kay h THR 10 CO -0.02 0.00 0.02 0.74 0.37 0.00 0.00 175.52 176.64 2kay h THR 11 N -0.09 0.83 -0.40 3.16 2.02 -0.94 0.10 112.91 117.59 2kay h THR 11 Ca 0.14 -0.04 -0.00 0.00 0.77 0.00 0.00 66.41 67.28 2kay h THR 11 Cb 0.30 0.70 -0.02 0.00 -1.74 0.00 0.00 68.15 67.39 2kay h THR 11 CO -0.32 0.02 0.24 -0.03 0.37 0.00 0.00 175.52 175.80 2kay h MET 12 N 0.11 0.54 -0.74 6.66 -1.53 -0.45 -1.28 114.93 118.24 2kay h MET 12 Ca 0.13 -0.05 -0.03 0.00 -3.44 0.00 0.00 59.70 56.31 2kay h MET 12 Cb 0.16 -0.11 -0.03 0.00 -0.55 0.00 0.00 31.60 31.06 2kay h MET 12 CO -0.20 0.40 0.34 0.28 0.14 0.00 0.00 176.91 177.87 2kay h VAL 13 N 0.52 1.24 0.06 -5.77 2.07 -0.27 -0.83 116.25 113.28 2kay h VAL 13 Ca 0.14 -0.71 -0.00 0.00 0.82 0.00 0.00 66.70 66.95 2kay h VAL 13 Cb -0.00 0.33 0.00 0.00 -1.52 0.00 0.00 31.29 30.10 2kay h VAL 13 CO -0.03 0.30 -0.03 0.74 0.02 0.00 0.00 177.57 178.57 2kay h THR 14 N 1.05 1.09 -0.52 2.57 2.02 -0.59 0.73 112.91 119.27 2kay h THR 14 Ca 0.25 -0.49 -0.05 0.00 0.77 0.00 0.00 66.41 66.89 2kay h THR 14 Cb 0.15 1.42 -0.02 0.00 -1.74 0.00 0.00 68.15 67.95 2kay h THR 14 CO -0.03 0.12 0.12 0.71 0.37 0.00 0.00 175.52 176.82 2kay h THR 15 N -0.29 1.22 0.23 3.16 1.35 -1.24 -0.49 112.91 116.84 2kay h THR 15 Ca -0.01 -0.79 -0.01 0.00 -0.55 0.00 0.00 66.41 65.05 2kay h THR 15 Cb 0.26 0.69 0.00 0.00 -1.73 0.00 0.00 68.15 67.37 2kay h THR 15 CO 0.01 0.29 -0.11 0.15 -0.25 0.00 0.00 175.52 175.62 2kay h PHE 16 N 0.77 -0.28 -0.28 4.73 3.57 -0.77 -1.00 116.94 123.67 2kay h PHE 16 Ca 0.17 -0.01 -0.15 0.00 3.53 0.00 0.00 57.97 61.52 2kay h PHE 16 Cb 0.29 0.09 -0.01 0.00 2.79 0.00 0.00 35.95 39.11 2kay h PHE 16 CO 0.02 0.03 -0.42 0.45 -2.23 0.00 0.00 178.31 176.16 2kay h HIS 17 N -0.61 0.82 -0.05 0.41 3.86 -0.89 0.07 115.15 118.76 2kay h HIS 17 Ca -0.03 -0.25 -0.03 0.00 -1.16 0.00 0.00 60.37 58.90 2kay h HIS 17 Cb 0.44 -0.17 -0.00 0.00 1.06 0.00 0.00 27.41 28.74 2kay h HIS 17 CO 0.02 0.99 -0.07 -0.22 0.86 0.00 0.00 177.93 179.50 2kay h LYS 18 N 0.56 0.14 0.00 2.45 3.64 -1.09 -2.73 116.57 119.53 2kay h LYS 18 Ca 0.04 -0.08 -0.04 0.00 -1.27 0.00 0.00 60.65 59.30 2kay h LYS 18 Cb 0.95 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.78 2kay h LYS 18 CO 0.09 0.64 -0.17 1.88 -2.27 0.00 0.00 179.45 179.61 2kay h TYR 19 N -0.35 0.00 0.00 1.91 -1.99 -1.25 -2.27 116.97 113.02 2kay h TYR 19 Ca 0.00 0.00 -0.01 0.00 2.00 0.00 0.00 58.73 60.73 2kay h TYR 19 Cb 0.62 0.00 -0.00 0.00 2.00 0.00 0.00 36.73 39.35 2kay h TYR 19 CO 0.11 0.17 -0.03 1.03 -0.00 0.00 0.00 178.16 179.43 2kay h SER 20 N 0.00 0.00 0.22 3.88 0.87 -0.83 -2.48 113.55 115.21 2kay h SER 20 Ca -0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 2kay h SER 20 Cb 0.61 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.57 2kay h SER 20 CO 0.02 0.03 -0.15 0.61 -0.53 0.00 0.00 176.83 176.81 2kay n GLY 21 N -0.63 -0.62 0.23 5.77 0.00 -0.85 -3.80 105.19 105.28 2kay n GLY 21 Ca -0.02 -0.36 -0.02 0.00 0.00 0.00 0.00 46.02 45.63 2kay n GLY 21 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 2kay h ARG 22 N 1.16 0.36 -3.15 1.61 9.65 -1.50 -3.45 114.38 119.06 2kay h ARG 22 Ca 0.00 -0.13 -0.16 0.00 -1.10 0.00 0.00 59.98 58.59 2kay h ARG 22 Cb 0.43 -0.02 -0.25 0.00 -1.39 0.00 0.00 29.97 28.74 2kay h ARG 22 CO 0.00 0.60 -0.42 -2.00 2.80 0.00 0.00 179.97 180.95 2kay s GLU 23 N -4.45 0.32 2.21 0.20 2.12 -1.26 -5.07 118.70 112.77 2kay s GLU 23 Ca -0.06 0.28 0.00 0.00 0.36 0.00 0.00 54.97 55.55 2kay s GLU 23 Cb 0.14 0.15 0.00 0.00 0.26 0.00 0.00 34.13 34.68 2kay s GLU 23 CO 0.77 -0.05 0.00 0.41 -0.54 0.00 0.00 175.26 175.86 2kay n GLY 24 N 2.79 2.79 3.48 -1.50 0.00 -1.26 -4.45 105.19 107.03 2kay n GLY 24 Ca -0.14 0.16 -0.62 0.00 0.00 0.00 0.00 46.02 45.42 2kay n GLY 24 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2kay n SER 25 N 3.15 1.19 -4.55 1.61 7.64 -1.26 -4.92 113.62 116.47 2kay n SER 25 Ca 0.00 0.86 -0.43 0.00 1.01 0.00 0.00 58.87 60.31 2kay n SER 25 Cb 0.00 -0.95 -0.05 0.00 -1.01 0.00 0.00 64.21 62.20 2kay n SER 25 CO 0.00 0.00 0.00 -0.54 -3.01 0.00 0.00 175.04 171.49 2kay s LYS 26 N 4.78 3.47 0.00 1.43 1.02 -1.25 -4.06 119.74 125.13 2kay s LYS 26 Ca 1.12 0.02 0.00 0.00 0.02 0.00 0.00 55.97 57.13 2kay s LYS 26 Cb -1.40 -3.94 0.00 0.00 -0.52 0.00 0.00 37.83 31.97 2kay s LYS 26 CO 0.70 -1.18 0.00 1.28 -0.92 0.00 0.00 175.35 175.23 2kay n LEU 27 N 6.95 0.00 -4.68 3.17 4.77 -1.26 -5.06 117.00 120.89 2kay n LEU 27 Ca 0.04 0.00 -0.23 0.00 -0.03 0.00 0.00 56.01 55.79 2kay n LEU 27 Cb 0.48 0.00 -0.07 0.00 -2.33 0.00 0.00 43.42 41.51 2kay n LEU 27 CO 0.62 0.00 -0.29 0.42 -1.33 0.00 0.00 177.39 176.80 2kay s THR 28 N 0.00 3.63 -0.47 -5.08 -4.23 -1.26 -4.80 115.64 103.43 2kay s THR 28 Ca 0.00 -1.81 -0.20 0.00 -1.18 0.00 0.00 61.69 58.49 2kay s THR 28 Cb 0.00 -2.95 0.04 0.00 1.34 0.00 0.00 72.50 70.92 2kay s THR 28 CO 0.00 -0.37 0.66 -0.76 -0.54 0.00 0.00 174.62 173.61 2kay s LEU 29 N -3.71 4.61 0.86 4.79 1.43 -1.18 -4.43 118.68 121.06 2kay s LEU 29 Ca 0.32 -0.52 -0.11 0.00 -1.03 0.00 0.00 54.13 52.79 2kay s LEU 29 Cb -0.07 -2.65 0.11 0.00 0.03 0.00 0.00 46.19 43.62 2kay s LEU 29 CO 0.21 -0.85 1.10 -0.55 0.23 0.00 0.00 176.35 176.49 2kay s SER 30 N 2.27 3.66 0.57 2.29 0.15 -1.26 -1.16 113.70 120.22 2kay s SER 30 Ca 0.21 1.73 0.34 0.00 0.70 0.00 0.00 55.95 58.93 2kay s SER 30 Cb -0.15 -2.38 1.40 0.00 -1.71 0.00 0.00 66.02 63.18 2kay s SER 30 CO 0.17 -2.56 1.66 -0.09 1.20 0.00 0.00 173.24 173.62 2kay h ARG 31 N -1.49 0.00 0.00 5.44 9.65 -1.64 0.20 114.38 126.54 2kay h ARG 31 Ca -0.47 0.00 -0.29 0.00 -1.10 0.00 0.00 59.98 58.12 2kay h ARG 31 Cb 1.26 0.00 -0.06 0.00 -1.39 0.00 0.00 29.97 29.79 2kay h ARG 31 CO 0.51 0.00 -2.21 1.63 2.80 0.00 0.00 179.97 182.70 2kay n LYS 32 N -3.78 0.99 0.00 0.20 4.01 -1.26 -3.45 118.16 114.87 2kay n LYS 32 Ca 0.24 -0.03 -0.10 0.00 -0.51 0.00 0.00 58.31 57.90 2kay n LYS 32 Cb 1.30 -1.47 -0.05 0.00 -0.51 0.00 0.00 35.03 34.30 2kay n LYS 32 CO 0.00 0.00 0.00 0.93 -1.11 0.00 0.00 177.40 177.22 2kay h GLU 33 N 0.00 -0.01 0.12 1.97 5.08 -0.97 -1.63 114.58 119.13 2kay h GLU 33 Ca -0.44 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 57.92 2kay h GLU 33 Cb 1.98 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.24 2kay h GLU 33 CO 0.02 -0.01 -0.06 1.25 -1.00 0.00 0.00 179.01 179.22 2kay h LEU 34 N -0.01 -0.13 -1.12 1.33 5.85 -1.48 -2.34 115.31 117.40 2kay h LEU 34 Ca 0.05 -0.10 0.10 0.00 0.84 0.00 0.00 57.88 58.77 2kay h LEU 34 Cb 0.08 0.03 -0.07 0.00 0.37 0.00 0.00 40.66 41.07 2kay h LEU 34 CO -0.10 0.02 0.60 0.50 -0.34 0.00 0.00 178.44 179.12 2kay h LYS 35 N -0.28 0.93 -0.27 1.25 3.64 -1.56 -0.87 116.57 119.42 2kay h LYS 35 Ca -0.02 -0.06 -0.15 0.00 -1.27 0.00 0.00 60.65 59.16 2kay h LYS 35 Cb 0.23 -0.21 -0.00 0.00 -0.41 0.00 0.00 32.23 31.84 2kay h LYS 35 CO 0.03 0.61 -0.41 1.49 -2.27 0.00 0.00 179.45 178.90 2kay h GLU 36 N 0.96 0.75 0.42 1.90 4.57 -1.26 -2.83 114.58 119.07 2kay h GLU 36 Ca 0.44 -0.45 -0.02 0.00 -1.18 0.00 0.00 59.36 58.15 2kay h GLU 36 Cb 0.40 0.04 0.00 0.00 -0.16 0.00 0.00 28.75 29.04 2kay h GLU 36 CO -0.20 1.07 -0.20 1.25 -1.18 0.00 0.00 179.01 179.75 2kay h LEU 37 N 0.49 -0.47 -0.51 1.64 6.46 -0.78 -2.07 115.31 120.06 2kay h LEU 37 Ca 0.02 0.02 0.09 0.00 -0.12 0.00 0.00 57.88 57.89 2kay h LEU 37 Cb 1.00 0.12 -0.07 0.00 -0.73 0.00 0.00 40.66 40.98 2kay h LEU 37 CO 0.09 -0.34 0.10 0.40 -0.62 0.00 0.00 178.44 178.08 2kay h ILE 38 N -0.56 0.71 0.00 4.05 2.04 -1.29 0.19 117.51 122.64 2kay h ILE 38 Ca -0.06 -0.08 0.00 0.00 1.00 0.00 0.00 64.86 65.72 2kay h ILE 38 Cb 0.43 0.45 0.00 0.00 -0.74 0.00 0.00 36.82 36.96 2kay h ILE 38 CO 0.09 0.04 0.00 1.17 0.00 0.00 0.00 178.15 179.46 2kay n LYS 39 N -5.12 0.06 -0.12 2.37 4.81 -1.07 -1.33 118.16 117.76 2kay n LYS 39 Ca 0.06 0.26 -0.25 0.00 -0.87 0.00 0.00 58.31 57.52 2kay n LYS 39 Cb 0.25 -1.50 -0.11 0.00 0.02 0.00 0.00 35.03 33.70 2kay n LYS 39 CO 0.00 0.00 0.00 1.63 1.17 0.00 0.00 177.40 180.20 2kay n LYS 40 N -1.42 0.57 0.07 1.64 4.76 -0.05 -4.84 118.16 118.88 2kay n LYS 40 Ca 0.04 0.44 -0.07 0.00 -2.87 0.00 0.00 58.31 55.84 2kay n LYS 40 Cb 0.12 -1.64 -0.04 0.00 -1.84 0.00 0.00 35.03 31.63 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 -1.00 -0.34 -6.34 1.97 4.81 0.11 -3.39 114.58 110.39 2kay h GLU 41 Ca -0.49 0.02 -0.57 0.00 -0.13 0.00 0.00 59.36 58.20 2kay h GLU 41 Cb 1.42 0.08 -0.06 0.00 0.63 0.00 0.00 28.75 30.82 2kay h GLU 41 CO -0.30 -0.23 0.91 -0.51 -0.73 0.00 0.00 179.01 178.16 2kay s LEU 42 N -7.05 3.91 0.00 1.64 2.01 -0.44 -4.92 118.68 113.82 2kay s LEU 42 Ca -0.07 1.13 0.28 0.00 0.01 0.00 0.00 54.13 55.47 2kay s LEU 42 Cb 0.02 -3.54 1.46 0.00 0.01 0.00 0.00 46.19 44.15 2kay s LEU 42 CO 0.26 -0.99 1.97 0.00 1.01 0.00 0.00 176.35 178.59 2kay n LEU 44 N -0.57 0.00 0.00 0.00 -0.00 -1.26 -4.96 117.00 110.21 2kay n LEU 44 Ca 0.20 -0.75 0.00 0.00 -0.00 0.00 0.00 56.01 55.47 2kay n LEU 44 Cb 0.18 0.73 0.00 0.00 -0.00 0.00 0.00 43.42 44.33 2kay n LEU 44 CO 0.16 -0.18 0.00 0.61 -0.00 0.00 0.00 177.39 177.98 2kay n GLY 45 N -0.15 0.18 2.80 1.47 0.00 -1.26 -2.18 105.19 106.05 2kay n GLY 45 Ca -0.00 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.83 2kay n GLY 45 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kay n GLU 46 N -0.49 -3.07 0.00 1.61 -0.58 -1.26 -4.88 120.64 111.97 2kay n GLU 46 Ca 0.00 0.71 0.00 0.00 -0.42 0.00 0.00 57.16 57.45 2kay n GLU 46 Cb 0.30 -5.41 0.00 0.00 -0.57 0.00 0.00 31.44 25.77 2kay n GLU 46 CO 0.00 0.00 0.00 -0.12 -0.48 0.00 0.00 177.13 176.53 2kay n MET 47 N -3.36 0.49 0.00 3.49 1.56 -0.93 -4.66 117.12 113.71 2kay n MET 47 Ca -0.12 0.00 0.00 0.00 -0.27 0.00 0.00 57.70 57.31 2kay n MET 47 Cb 0.61 -1.25 0.00 0.00 2.15 0.00 0.00 33.22 34.73 2kay n MET 47 CO 0.00 0.00 0.00 1.63 -0.73 0.00 0.00 175.97 176.87 2kay n LYS 48 N 0.45 0.11 -0.16 2.12 5.02 -1.26 -4.54 118.16 119.89 2kay n LYS 48 Ca 0.00 0.00 -0.10 0.00 -2.02 0.00 0.00 58.31 56.19 2kay n LYS 48 Cb 0.17 0.00 -0.08 0.00 -0.02 0.00 0.00 35.03 35.10 2kay n LYS 48 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 2kay h GLU 49 N 0.00 -0.23 0.00 1.97 4.39 -1.96 -1.76 114.58 116.99 2kay h GLU 49 Ca 0.00 0.02 -0.07 0.00 0.34 0.00 0.00 59.36 59.65 2kay h GLU 49 Cb 0.00 0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 28.69 2kay h GLU 49 CO 0.00 -0.15 -0.32 1.03 -1.16 0.00 0.00 179.01 178.41 2kay h SER 50 N -0.24 0.00 0.78 1.42 0.87 -1.93 -2.38 113.55 112.07 2kay h SER 50 Ca 0.07 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.62 2kay h SER 50 Cb 0.43 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.38 2kay h SER 50 CO -0.52 0.32 -0.06 0.28 -0.53 0.00 0.00 176.83 176.32 2kay h SER 51 N 0.00 0.00 0.83 6.23 0.02 -1.61 -3.18 113.55 115.85 2kay h SER 51 Ca -0.00 0.00 -0.24 0.00 -0.84 0.00 0.00 61.79 60.71 2kay h SER 51 Cb 0.83 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.35 2kay h SER 51 CO 0.04 0.06 -1.15 0.40 -1.14 0.00 0.00 176.83 175.05 2kay h ILE 52 N 0.00 1.57 -0.05 3.27 2.04 -0.94 -3.04 117.51 120.36 2kay h ILE 52 Ca -0.00 -3.24 -0.17 0.00 1.00 0.00 0.00 64.86 62.45 2kay h ILE 52 Cb 0.47 2.85 -0.01 0.00 -0.74 0.00 0.00 36.82 39.38 2kay h ILE 52 CO 0.01 0.92 -0.71 0.44 0.00 0.00 0.00 178.15 178.80 2kay h ASP 53 N 0.03 0.29 -0.30 1.72 3.32 -1.60 0.27 116.42 120.14 2kay h ASP 53 Ca -0.08 -0.19 -0.16 0.00 0.02 0.00 0.00 57.03 56.62 2kay h ASP 53 Cb 1.86 -0.09 -0.00 0.00 0.22 0.00 0.00 39.33 41.32 2kay h ASP 53 CO 0.15 0.91 -0.45 -0.78 -1.72 0.00 0.00 179.24 177.35 2kay h ASP 54 N 0.16 0.91 -0.29 6.45 1.82 -1.72 -3.17 116.42 120.58 2kay h ASP 54 Ca -0.02 -0.51 0.03 0.00 -0.39 0.00 0.00 57.03 56.13 2kay h ASP 54 Cb 1.27 -0.26 -0.03 0.00 0.68 0.00 0.00 39.33 40.99 2kay h ASP 54 CO 0.11 1.25 0.13 0.25 -1.61 0.00 0.00 179.24 179.36 2kay h LEU 55 N 0.61 0.17 -0.31 2.28 5.85 -1.32 -0.41 115.31 122.17 2kay h LEU 55 Ca 0.03 0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.83 2kay h LEU 55 Cb 1.05 -0.01 -0.06 0.00 0.37 0.00 0.00 40.66 42.01 2kay h LEU 55 CO 0.10 0.13 -0.09 0.24 -0.34 0.00 0.00 178.44 178.48 2kay h MET 56 N 0.27 -0.02 -0.68 1.25 2.86 -0.57 0.19 114.93 118.22 2kay h MET 56 Ca 0.13 0.00 0.09 0.00 -2.06 0.00 0.00 59.70 57.86 2kay h MET 56 Cb 0.07 0.01 -0.04 0.00 0.06 0.00 0.00 31.60 31.69 2kay h MET 56 CO -0.11 -0.02 0.45 -0.22 1.06 0.00 0.00 176.91 178.08 2kay h LYS 57 N -0.02 0.57 0.05 1.72 3.11 -1.43 -1.23 116.57 119.33 2kay h LYS 57 Ca 0.15 -0.03 -0.28 0.00 -2.81 0.00 0.00 60.65 57.68 2kay h LYS 57 Cb 0.26 -0.13 -0.02 0.00 -1.00 0.00 0.00 32.23 31.33 2kay h LYS 57 CO -0.33 0.37 -1.43 0.77 -2.81 0.00 0.00 179.45 176.02 2kay h SER 58 N 0.58 0.18 0.01 4.20 0.02 0.58 -3.36 113.55 115.76 2kay h SER 58 Ca 0.31 -0.25 -0.08 0.00 -0.84 0.00 0.00 61.79 60.92 2kay h SER 58 Cb 0.44 -0.06 0.01 0.00 0.14 0.00 0.00 62.40 62.93 2kay h SER 58 CO -0.10 1.21 -0.34 -0.07 -1.14 0.00 0.00 176.83 176.40 2kay h LEU 59 N 0.03 0.28 -9.88 5.07 3.38 -0.57 -3.47 115.31 110.16 2kay h LEU 59 Ca -0.19 -0.80 -0.51 0.00 0.09 0.00 0.00 57.88 56.47 2kay h LEU 59 Cb 1.94 -0.09 0.05 0.00 0.09 0.00 0.00 40.66 42.65 2kay h LEU 59 CO 0.13 1.04 0.55 -0.62 0.09 0.00 0.00 178.44 179.63 2kay s ASP 60 N -6.43 6.86 -0.05 -0.43 2.15 -0.48 -4.81 116.67 113.48 2kay s ASP 60 Ca -0.15 2.46 0.07 0.00 0.43 0.00 0.00 52.55 55.36 2kay s ASP 60 Cb 0.01 -2.63 -0.11 0.00 -0.30 0.00 0.00 42.92 39.89 2kay s ASP 60 CO 0.76 -0.45 0.08 0.29 -0.17 0.00 0.00 175.17 175.68 2kay n LYS 61 N 0.71 1.82 0.21 4.34 4.01 -1.26 -4.60 118.16 123.39 2kay n LYS 61 Ca 0.01 -0.03 0.09 0.00 -0.51 0.00 0.00 58.31 57.87 2kay n LYS 61 Cb 0.44 -1.20 0.31 0.00 -0.51 0.00 0.00 35.03 34.08 2kay n LYS 61 CO 0.00 0.00 0.00 -0.91 -1.11 0.00 0.00 177.40 175.38 2kay h ASN 62 N 0.00 0.00 -3.37 4.39 4.21 -1.94 -3.48 115.58 115.40 2kay h ASN 62 Ca -0.13 0.00 -0.18 0.00 1.21 0.00 0.00 56.30 57.20 2kay h ASN 62 Cb 1.07 0.00 0.07 0.00 -1.12 0.00 0.00 38.32 38.33 2kay h ASN 62 CO 0.01 0.23 -0.33 -0.24 -1.29 0.00 0.00 177.43 175.81 2kay n SER 63 N -3.26 -3.75 0.00 5.81 2.88 -1.26 -5.02 113.62 109.02 2kay n SER 63 Ca 0.01 -0.26 0.00 0.00 -1.33 0.00 0.00 58.87 57.29 2kay n SER 63 Cb 0.52 -2.66 0.00 0.00 -0.75 0.00 0.00 64.21 61.32 2kay n SER 63 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 2kay n ASP 64 N -0.86 0.00 0.00 -3.46 5.75 -1.26 -5.10 116.55 111.62 2kay n ASP 64 Ca -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.76 2kay n ASP 64 Cb 0.54 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.63 2kay n ASP 64 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kay n GLN 65 N 0.00 0.14 -4.31 0.11 10.64 -1.26 -5.10 117.38 117.61 2kay n GLN 65 Ca 0.00 0.00 -0.35 0.00 -1.83 0.00 0.00 57.00 54.82 2kay n GLN 65 Cb 0.00 -0.01 -0.09 0.00 -0.86 0.00 0.00 30.24 29.28 2kay n GLN 65 CO 0.00 0.00 0.00 -1.21 -1.83 0.00 0.00 177.06 174.02 2kay s GLU 66 N 0.00 3.04 -0.38 2.61 2.02 -1.26 -1.42 118.70 123.31 2kay s GLU 66 Ca 0.00 -0.37 -0.18 0.00 0.02 0.00 0.00 54.97 54.44 2kay s GLU 66 Cb 0.00 -2.85 0.01 0.00 0.10 0.00 0.00 34.13 31.39 2kay s GLU 66 CO 0.00 0.71 0.51 0.42 0.02 0.00 0.00 175.26 176.92 2kay s ILE 67 N -0.90 5.01 0.82 -1.63 -1.09 -0.31 -4.92 121.20 118.18 2kay s ILE 67 Ca 0.14 0.12 -0.12 0.00 -2.23 0.00 0.00 60.65 58.55 2kay s ILE 67 Cb -0.11 -4.02 0.09 0.00 -1.58 0.00 0.00 42.46 36.84 2kay s ILE 67 CO 0.03 -0.33 1.18 -1.81 -1.23 0.00 0.00 174.94 172.78 2kay s ASP 68 N 1.82 3.53 0.56 3.58 1.01 -1.26 -3.08 116.67 122.83 2kay s ASP 68 Ca 0.17 2.28 0.25 0.00 0.71 0.00 0.00 52.55 55.97 2kay s ASP 68 Cb -0.16 -2.58 1.51 0.00 1.01 0.00 0.00 42.92 42.70 2kay s ASP 68 CO 0.14 -2.70 2.08 0.15 0.21 0.00 0.00 175.17 175.05 2kay h PHE 69 N -1.10 0.00 -0.33 4.23 3.04 -1.98 0.71 116.94 121.51 2kay h PHE 69 Ca -0.45 0.00 -0.16 0.00 3.98 0.00 0.00 57.97 61.34 2kay h PHE 69 Cb 1.28 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 39.79 2kay h PHE 69 CO 0.48 0.00 -0.41 0.87 -2.02 0.00 0.00 178.31 177.23 2kay h LYS 70 N 0.00 0.83 0.06 1.11 1.57 -2.00 -1.17 116.57 116.98 2kay h LYS 70 Ca 0.12 -0.45 -0.00 0.00 -1.87 0.00 0.00 60.65 58.45 2kay h LYS 70 Cb 0.55 0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.88 2kay h LYS 70 CO -0.00 1.08 -0.03 0.93 -0.57 0.00 0.00 179.45 180.86 2kay h GLU 71 N 0.67 -0.08 -1.00 3.15 5.08 -1.65 -3.27 114.58 117.47 2kay h GLU 71 Ca 0.05 0.01 0.27 0.00 -1.00 0.00 0.00 59.36 58.69 2kay h GLU 71 Cb 0.99 0.02 -0.06 0.00 0.50 0.00 0.00 28.75 30.20 2kay h GLU 71 CO 0.09 0.48 0.69 -0.92 -1.00 0.00 0.00 179.01 178.36 2kay h TYR 72 N -0.75 0.25 -0.07 4.33 3.20 -0.92 0.04 116.97 123.05 2kay h TYR 72 Ca -0.01 0.01 -0.02 0.00 3.14 0.00 0.00 58.73 61.84 2kay h TYR 72 Cb 0.60 -0.07 -0.01 0.00 1.54 0.00 0.00 36.73 38.79 2kay h TYR 72 CO 0.13 0.04 -0.07 0.77 -1.64 0.00 0.00 178.16 177.38 2kay h SER 73 N 0.16 0.09 1.47 -2.11 0.02 -1.26 -2.20 113.55 109.73 2kay h SER 73 Ca 0.51 -0.01 -0.10 0.00 -0.84 0.00 0.00 61.79 61.34 2kay h SER 73 Cb 1.71 -0.02 -0.01 0.00 0.14 0.00 0.00 62.40 64.21 2kay h SER 73 CO -0.10 0.18 -0.50 -0.37 -1.14 0.00 0.00 176.83 174.90 2kay h VAL 74 N 0.10 0.86 0.43 2.27 -1.51 -1.12 -2.69 116.25 114.59 2kay h VAL 74 Ca 0.02 -2.19 -0.02 0.00 -1.23 0.00 0.00 66.70 63.28 2kay h VAL 74 Cb 0.20 2.41 0.00 0.00 -2.13 0.00 0.00 31.29 31.77 2kay h VAL 74 CO 0.01 0.49 -0.21 0.15 -1.23 0.00 0.00 177.57 176.78 2kay h PHE 75 N 0.00 -0.54 -0.67 5.19 3.57 -1.46 -2.77 116.94 120.27 2kay h PHE 75 Ca -0.00 -0.01 0.10 0.00 3.53 0.00 0.00 57.97 61.58 2kay h PHE 75 Cb 1.37 0.18 -0.07 0.00 2.79 0.00 0.00 35.95 40.21 2kay h PHE 75 CO 0.00 -0.33 0.29 -0.07 -2.23 0.00 0.00 178.31 175.96 2kay h LEU 76 N -0.75 0.33 -0.87 0.59 -0.00 -1.54 -1.20 115.31 111.86 2kay h LEU 76 Ca -0.06 0.08 0.02 0.00 -0.00 0.00 0.00 57.88 57.92 2kay h LEU 76 Cb 0.44 0.03 -0.05 0.00 -0.00 0.00 0.00 40.66 41.09 2kay h LEU 76 CO 0.10 0.18 0.57 0.74 -0.00 0.00 0.00 178.44 180.03 2kay h THR 77 N 0.49 1.17 -0.45 0.22 2.02 -1.59 -1.03 112.91 113.75 2kay h THR 77 Ca 0.34 -0.39 -0.06 0.00 0.77 0.00 0.00 66.41 67.08 2kay h THR 77 Cb 0.41 -0.05 -0.02 0.00 -1.74 0.00 0.00 68.15 66.75 2kay h THR 77 CO -0.31 0.21 0.04 0.24 0.37 0.00 0.00 175.52 176.08 2kay h MET 78 N 1.13 0.70 -0.45 6.66 2.86 -0.93 -0.77 114.93 124.14 2kay h MET 78 Ca 0.34 -0.16 -0.05 0.00 -2.06 0.00 0.00 59.70 57.77 2kay h MET 78 Cb -0.05 -0.10 -0.02 0.00 0.06 0.00 0.00 31.60 31.49 2kay h MET 78 CO -0.10 0.69 0.10 -0.07 1.06 0.00 0.00 176.91 178.59 2kay h LEU 79 N 0.67 0.69 -0.78 1.22 3.38 -0.95 -2.26 115.31 117.28 2kay h LEU 79 Ca 0.14 -0.24 0.03 0.00 0.09 0.00 0.00 57.88 57.90 2kay h LEU 79 Cb 0.35 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 40.87 2kay h LEU 79 CO 0.01 0.75 0.50 0.00 0.09 0.00 0.00 178.44 179.79 2kay h MET 81 N 0.96 0.34 -0.07 0.00 2.86 -0.91 -1.49 114.93 116.63 2kay h MET 81 Ca 0.31 -0.08 -0.15 0.00 -2.06 0.00 0.00 59.70 57.72 2kay h MET 81 Cb 0.02 -0.05 0.01 0.00 0.06 0.00 0.00 31.60 31.64 2kay h MET 81 CO -0.12 0.45 -0.55 0.00 1.06 0.00 0.00 176.91 177.76 2kay h ALA 82 N 1.58 0.17 -0.17 6.32 0.00 -1.17 -3.09 119.26 122.89 2kay h ALA 82 Ca 0.07 -0.53 -0.02 0.00 0.00 0.00 0.00 54.91 54.43 2kay h ALA 82 Cb 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.17 2kay h ALA 82 CO 0.02 0.39 0.03 1.88 0.00 0.00 0.00 179.25 181.58 2kay h TYR 83 N 0.08 0.23 -0.16 0.00 0.05 -1.19 -1.53 116.97 114.46 2kay h TYR 83 Ca -0.05 -0.00 0.03 0.00 0.05 0.00 0.00 58.73 58.75 2kay h TYR 83 Cb 1.21 -0.07 -0.03 0.00 1.01 0.00 0.00 36.73 38.85 2kay h TYR 83 CO 0.12 0.22 -0.01 -0.97 -1.05 0.00 0.00 178.16 176.47 2kay h ASN 84 N 0.23 -0.08 0.42 3.88 -1.24 -1.31 -1.65 115.58 115.84 2kay h ASN 84 Ca 0.06 0.04 -0.16 0.00 0.71 0.00 0.00 56.30 56.95 2kay h ASN 84 Cb 0.11 0.07 -0.01 0.00 0.73 0.00 0.00 38.32 39.22 2kay h ASN 84 CO -0.00 -0.02 -0.67 0.44 -1.29 0.00 0.00 177.43 175.89 2kay h ASP 85 N 0.04 0.26 -0.23 1.15 5.19 -1.31 0.18 116.42 121.69 2kay h ASP 85 Ca 0.07 -0.16 0.03 0.00 -0.62 0.00 0.00 57.03 56.35 2kay h ASP 85 Cb 0.10 -0.08 -0.03 0.00 0.18 0.00 0.00 39.33 39.50 2kay h ASP 85 CO -0.13 0.85 0.06 0.15 -3.12 0.00 0.00 179.24 177.05 2kay h PHE 86 N 0.16 0.11 -0.51 4.55 3.04 -1.31 -2.79 116.94 120.19 2kay h PHE 86 Ca -0.01 0.01 -0.05 0.00 3.98 0.00 0.00 57.97 61.90 2kay h PHE 86 Cb 1.20 -0.02 -0.02 0.00 2.56 0.00 0.00 35.95 39.67 2kay h PHE 86 CO 0.02 0.05 0.12 0.35 -2.02 0.00 0.00 178.31 176.83 2kay h PHE 87 N 0.16 0.80 0.00 0.41 3.04 -0.90 -3.00 116.94 117.46 2kay h PHE 87 Ca 0.10 -0.07 0.00 0.00 3.98 0.00 0.00 57.97 61.98 2kay h PHE 87 Cb 0.08 -0.24 0.00 0.00 2.56 0.00 0.00 35.95 38.36 2kay h PHE 87 CO -0.13 0.68 0.00 1.28 -2.02 0.00 0.00 178.31 178.12 2kay n LEU 88 N -4.28 0.46 -0.55 0.59 4.77 0.02 -0.54 117.00 117.47 2kay n LEU 88 Ca 0.04 0.59 0.13 0.00 -0.03 0.00 0.00 56.01 56.74 2kay n LEU 88 Cb 0.22 -0.51 0.32 0.00 -2.33 0.00 0.00 43.42 41.12 2kay n LEU 88 CO 0.40 -0.37 0.69 -0.62 -1.33 0.00 0.00 177.39 176.15 2kay n GLU 89 N -1.98 1.59 -0.02 3.23 -0.58 -1.11 -3.21 120.64 118.55 2kay n GLU 89 Ca 0.03 -1.10 -0.02 0.00 -0.42 0.00 0.00 57.16 55.65 2kay n GLU 89 Cb 0.25 -1.48 -0.01 0.00 -0.57 0.00 0.00 31.44 29.64 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 0.26 0.58 -1.58 1.62 -0.08 -0.77 -4.73 116.55 111.85 2kay n ASP 90 Ca 0.15 0.09 -0.02 0.00 -1.51 0.00 0.00 54.79 53.51 2kay n ASP 90 Cb 0.43 -0.46 -0.02 0.00 2.34 0.00 0.00 41.12 43.40 2kay n ASP 90 CO 0.00 0.00 0.00 0.59 0.12 0.00 0.00 177.20 177.91 2kay n ASN 91 N -3.07 5.28 0.00 1.67 5.03 0.30 -5.13 115.26 119.34 2kay n ASN 91 Ca -0.03 -2.41 0.00 0.00 0.87 0.00 0.00 54.58 53.01 2kay n ASN 91 Cb 0.13 -1.16 0.00 0.00 -1.02 0.00 0.00 39.78 37.73 2kay n ASN 91 CO 0.00 0.00 0.00 2.29 -1.83 0.00 0.00 177.26 177.72