#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 3.48 0.75 0.03 8.01 -1.26 -5.10 118.70 124.61 2kay s GLU 2 Ca 0.00 -0.40 -0.15 0.00 0.01 0.00 0.00 54.97 54.43 2kay s GLU 2 Cb 0.00 -2.98 0.04 0.00 -4.31 0.00 0.00 34.13 26.89 2kay s GLU 2 CO 0.00 0.55 1.16 0.25 0.01 0.00 0.00 175.26 177.24 2kay n THR 3 N 0.02 2.88 0.23 3.63 -2.24 -1.26 -4.65 114.28 112.90 2kay n THR 3 Ca -0.05 -0.31 0.09 0.00 -2.27 0.00 0.00 64.05 61.51 2kay n THR 3 Cb 0.52 -1.24 0.57 0.00 -2.10 0.00 0.00 70.33 68.08 2kay n THR 3 CO 0.00 0.00 0.00 1.55 -0.57 0.00 0.00 175.07 176.05 2kay h PRO 4 N -0.43 0.00 -0.41 -0.78 0.13 -1.98 -0.18 132.00 128.35 2kay h PRO 4 Ca -0.48 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.58 2kay h PRO 4 Cb 1.32 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.43 2kay h PRO 4 CO 0.48 0.20 -0.05 1.25 -0.23 0.00 0.00 178.00 179.65 2kay h LEU 5 N 0.00 0.65 -0.34 1.56 6.46 -1.98 0.03 115.31 121.69 2kay h LEU 5 Ca -0.00 -0.16 -0.19 0.00 -0.12 0.00 0.00 57.88 57.40 2kay h LEU 5 Cb 0.45 -0.17 0.00 0.00 -0.73 0.00 0.00 40.66 40.21 2kay h LEU 5 CO 0.03 0.75 -0.72 -0.33 -0.62 0.00 0.00 178.44 177.55 2kay h GLU 6 N 0.63 0.56 -0.30 1.25 5.08 -1.40 -0.19 114.58 120.21 2kay h GLU 6 Ca 0.12 -0.44 -0.02 0.00 -1.00 0.00 0.00 59.36 58.02 2kay h GLU 6 Cb 0.47 0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.79 2kay h GLU 6 CO 0.02 1.07 0.09 0.87 -1.00 0.00 0.00 179.01 180.06 2kay h LYS 7 N 0.39 0.42 -0.10 2.33 1.79 -1.14 0.39 116.57 120.66 2kay h LYS 7 Ca -0.03 -0.05 -0.06 0.00 -2.18 0.00 0.00 60.65 58.32 2kay h LYS 7 Cb 1.31 -0.08 0.00 0.00 -1.58 0.00 0.00 32.23 31.88 2kay h LYS 7 CO 0.13 0.38 -0.19 0.00 -1.08 0.00 0.00 179.45 178.69 2kay h ALA 8 N 1.68 0.16 0.00 3.86 0.00 -0.70 -1.85 119.26 122.42 2kay h ALA 8 Ca 0.10 -0.36 -0.12 0.00 0.00 0.00 0.00 54.91 54.53 2kay h ALA 8 Cb 0.13 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.88 2kay h ALA 8 CO -0.01 0.09 -0.59 -0.07 0.00 0.00 0.00 179.25 178.67 2kay h LEU 9 N -0.14 0.00 -0.75 0.00 3.38 -0.89 -2.83 115.31 114.08 2kay h LEU 9 Ca 0.00 0.00 -0.13 0.00 0.09 0.00 0.00 57.88 57.84 2kay h LEU 9 Cb 0.77 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.51 2kay h LEU 9 CO 0.04 0.59 -0.55 0.71 0.09 0.00 0.00 178.44 179.32 2kay h THR 10 N 0.00 1.37 -1.01 0.22 1.35 -0.99 -2.96 112.91 110.90 2kay h THR 10 Ca -0.01 -1.86 0.13 0.00 -0.55 0.00 0.00 66.41 64.13 2kay h THR 10 Cb 1.07 1.93 -0.09 0.00 -1.73 0.00 0.00 68.15 69.33 2kay h THR 10 CO 0.08 0.55 0.63 0.74 -0.25 0.00 0.00 175.52 177.26 2kay h THR 11 N 0.16 0.88 -0.54 6.82 2.02 -1.08 -1.89 112.91 119.28 2kay h THR 11 Ca 0.00 -0.33 -0.00 0.00 0.77 0.00 0.00 66.41 66.85 2kay h THR 11 Cb 1.02 -0.16 -0.03 0.00 -1.74 0.00 0.00 68.15 67.25 2kay h THR 11 CO 0.08 0.17 0.32 -0.03 0.37 0.00 0.00 175.52 176.44 2kay h MET 12 N 0.95 0.74 0.00 6.66 -1.53 -1.42 -2.29 114.93 118.05 2kay h MET 12 Ca 0.51 -0.07 0.00 0.00 -3.44 0.00 0.00 59.70 56.70 2kay h MET 12 Cb 0.57 -0.15 0.00 0.00 -0.55 0.00 0.00 31.60 31.47 2kay h MET 12 CO -0.29 0.55 0.00 -0.39 0.14 0.00 0.00 176.91 176.92 2kay h VAL 13 N 0.73 0.00 0.09 -5.77 -1.51 -1.35 -1.50 116.25 106.93 2kay h VAL 13 Ca 0.19 -0.55 -0.26 0.00 -1.23 0.00 0.00 66.70 64.86 2kay h VAL 13 Cb 0.00 1.53 -0.01 0.00 -2.13 0.00 0.00 31.29 30.69 2kay h VAL 13 CO -0.04 0.00 -1.19 0.74 -1.23 0.00 0.00 177.57 175.85 2kay h THR 14 N 0.00 1.53 -0.32 7.19 2.02 -0.87 -0.71 112.91 121.76 2kay h THR 14 Ca 0.00 -3.16 -0.18 0.00 0.77 0.00 0.00 66.41 63.85 2kay h THR 14 Cb 0.56 2.89 -0.00 0.00 -1.74 0.00 0.00 68.15 69.87 2kay h THR 14 CO 0.00 0.91 -0.50 0.71 0.37 0.00 0.00 175.52 177.01 2kay h THR 15 N 0.05 1.27 0.64 3.16 1.35 -1.42 -3.31 112.91 114.65 2kay h THR 15 Ca -0.11 -1.68 -0.03 0.00 -0.55 0.00 0.00 66.41 64.04 2kay h THR 15 Cb 1.91 1.55 0.01 0.00 -1.73 0.00 0.00 68.15 69.89 2kay h THR 15 CO 0.18 0.55 -0.31 0.15 -0.25 0.00 0.00 175.52 175.84 2kay h PHE 16 N 0.69 -0.80 -0.63 4.73 3.04 -0.96 0.22 116.94 123.23 2kay h PHE 16 Ca 0.03 -0.02 0.08 0.00 3.98 0.00 0.00 57.97 62.04 2kay h PHE 16 Cb 1.10 0.26 -0.07 0.00 2.56 0.00 0.00 35.95 39.81 2kay h PHE 16 CO 0.07 -0.46 0.29 0.45 -2.02 0.00 0.00 178.31 176.64 2kay h HIS 17 N -1.01 0.51 -0.38 0.41 3.86 -1.36 -0.58 115.15 116.60 2kay h HIS 17 Ca -0.09 0.03 -0.09 0.00 -1.16 0.00 0.00 60.37 59.06 2kay h HIS 17 Cb 0.70 -0.13 -0.01 0.00 1.06 0.00 0.00 27.41 29.02 2kay h HIS 17 CO -0.01 0.18 -0.11 -0.22 0.86 0.00 0.00 177.93 178.63 2kay h LYS 18 N 0.51 0.75 0.00 2.45 3.64 -1.53 -2.86 116.57 119.53 2kay h LYS 18 Ca 0.31 -0.30 -0.18 0.00 -1.27 0.00 0.00 60.65 59.22 2kay h LYS 18 Cb 0.33 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 32.09 2kay h LYS 18 CO -0.26 0.90 -0.85 1.88 -2.27 0.00 0.00 179.45 178.85 2kay h TYR 19 N 0.56 0.00 0.00 1.91 -1.99 -0.96 -3.28 116.97 113.20 2kay h TYR 19 Ca 0.09 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.82 2kay h TYR 19 Cb 0.64 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.37 2kay h TYR 19 CO 0.05 0.85 0.14 1.03 -0.00 0.00 0.00 178.16 180.23 2kay h SER 20 N 0.00 0.00 0.41 3.88 0.87 -0.86 -1.93 113.55 115.92 2kay h SER 20 Ca -0.01 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.55 2kay h SER 20 Cb 1.57 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.53 2kay h SER 20 CO 0.11 0.00 -0.09 0.61 -0.53 0.00 0.00 176.83 176.93 2kay n GLY 21 N -1.17 -1.02 0.18 5.77 0.00 -1.19 -4.02 105.19 103.73 2kay n GLY 21 Ca -0.02 -0.24 0.07 0.00 0.00 0.00 0.00 46.02 45.82 2kay n GLY 21 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 2kay h ARG 22 N 0.43 0.00 -2.74 1.61 2.47 -1.57 -3.48 114.38 111.11 2kay h ARG 22 Ca 0.00 0.00 0.05 0.00 -1.26 0.00 0.00 59.98 58.77 2kay h ARG 22 Cb 0.34 0.00 -0.12 0.00 -1.65 0.00 0.00 29.97 28.55 2kay h ARG 22 CO 0.00 0.33 0.32 -2.00 0.56 0.00 0.00 179.97 179.18 2kay s GLU 23 N -3.24 1.21 2.30 0.04 2.12 -1.26 -4.91 118.70 114.95 2kay s GLU 23 Ca 0.03 -0.51 0.00 0.00 0.36 0.00 0.00 54.97 54.85 2kay s GLU 23 Cb 0.08 0.52 0.00 0.00 0.26 0.00 0.00 34.13 34.99 2kay s GLU 23 CO 0.70 -0.54 0.00 0.41 -0.54 0.00 0.00 175.26 175.29 2kay n GLY 24 N -0.36 2.11 3.77 -1.50 0.00 -1.26 -4.62 105.19 103.33 2kay n GLY 24 Ca -0.12 -0.24 -0.29 0.00 0.00 0.00 0.00 46.02 45.37 2kay n GLY 24 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2kay s SER 25 N -4.00 3.62 -0.69 1.61 0.15 -1.26 -5.02 113.70 108.11 2kay s SER 25 Ca 0.00 1.15 0.04 0.00 0.70 0.00 0.00 55.95 57.84 2kay s SER 25 Cb 0.00 -1.79 0.28 0.00 -1.71 0.00 0.00 66.02 62.80 2kay s SER 25 CO 0.00 -2.50 0.91 0.29 1.20 0.00 0.00 173.24 173.15 2kay n LYS 26 N -3.75 3.02 0.00 5.44 5.02 -1.26 -4.03 118.16 122.60 2kay n LYS 26 Ca 0.06 -4.71 0.00 0.00 -2.02 0.00 0.00 58.31 51.65 2kay n LYS 26 Cb 0.58 -2.29 0.00 0.00 -0.02 0.00 0.00 35.03 33.30 2kay n LYS 26 CO 0.00 0.00 0.00 1.47 -0.52 0.00 0.00 177.40 178.35 2kay n LEU 27 N 0.62 0.00 -4.78 -0.35 -0.00 -1.26 -5.00 117.00 106.23 2kay n LEU 27 Ca 0.30 0.00 -0.22 0.00 -0.00 0.00 0.00 56.01 56.09 2kay n LEU 27 Cb 0.39 0.00 -0.05 0.00 -0.00 0.00 0.00 43.42 43.76 2kay n LEU 27 CO 0.43 0.00 -0.20 0.42 -0.00 0.00 0.00 177.39 178.04 2kay s THR 28 N 0.00 4.11 -0.44 1.47 -4.23 -1.26 -4.54 115.64 110.75 2kay s THR 28 Ca 0.00 -1.53 -0.07 0.00 -1.18 0.00 0.00 61.69 58.90 2kay s THR 28 Cb 0.00 -3.24 0.10 0.00 1.34 0.00 0.00 72.50 70.70 2kay s THR 28 CO 0.00 -0.34 0.27 -0.76 -0.54 0.00 0.00 174.62 173.25 2kay s LEU 29 N -3.81 5.39 0.77 4.79 1.43 0.36 -4.49 118.68 123.11 2kay s LEU 29 Ca 0.33 -1.82 -0.11 0.00 -1.03 0.00 0.00 54.13 51.50 2kay s LEU 29 Cb -0.07 -1.95 0.06 0.00 0.03 0.00 0.00 46.19 44.26 2kay s LEU 29 CO 0.24 -0.60 1.09 -0.44 0.23 0.00 0.00 176.35 176.86 2kay s SER 30 N 2.27 4.56 0.30 2.29 0.01 -1.26 -0.83 113.70 121.04 2kay s SER 30 Ca 0.05 1.72 -0.00 0.00 1.31 0.00 0.00 55.95 59.03 2kay s SER 30 Cb -0.24 -2.45 0.68 0.00 0.21 0.00 0.00 66.02 64.22 2kay s SER 30 CO -0.01 -1.98 1.58 -0.09 0.41 0.00 0.00 173.24 173.15 2kay h ARG 31 N -1.09 0.02 0.00 12.44 9.65 -1.53 0.24 114.38 134.11 2kay h ARG 31 Ca -0.44 -0.00 -0.34 0.00 -1.10 0.00 0.00 59.98 58.09 2kay h ARG 31 Cb 1.23 -0.00 -0.06 0.00 -1.39 0.00 0.00 29.97 29.75 2kay h ARG 31 CO 0.53 0.01 -2.15 1.63 2.80 0.00 0.00 179.97 182.79 2kay n LYS 32 N -5.49 0.67 -0.32 0.20 4.01 -1.26 -3.12 118.16 112.85 2kay n LYS 32 Ca 0.21 0.10 0.12 0.00 -0.51 0.00 0.00 58.31 58.24 2kay n LYS 32 Cb 0.70 -1.62 0.30 0.00 -0.51 0.00 0.00 35.03 33.90 2kay n LYS 32 CO 0.00 0.00 0.00 1.49 -1.11 0.00 0.00 177.40 177.78 2kay h GLU 33 N 0.00 0.54 0.02 1.97 4.81 -1.77 -1.76 114.58 118.40 2kay h GLU 33 Ca -0.46 -0.03 -0.00 0.00 -0.13 0.00 0.00 59.36 58.74 2kay h GLU 33 Cb 2.16 -0.12 0.00 0.00 0.63 0.00 0.00 28.75 31.42 2kay h GLU 33 CO 0.05 0.36 -0.01 1.25 -0.73 0.00 0.00 179.01 179.93 2kay h LEU 34 N 0.56 -0.02 -1.16 1.64 7.12 -0.64 -2.71 115.31 120.10 2kay h LEU 34 Ca 0.55 -0.41 0.08 0.00 0.13 0.00 0.00 57.88 58.22 2kay h LEU 34 Cb 0.94 0.01 -0.06 0.00 -0.53 0.00 0.00 40.66 41.01 2kay h LEU 34 CO -0.45 0.41 0.59 0.50 -0.13 0.00 0.00 178.44 179.36 2kay h LYS 35 N -0.45 0.95 -0.37 1.25 3.64 -1.41 -1.70 116.57 118.48 2kay h LYS 35 Ca -0.00 -0.06 -0.06 0.00 -1.27 0.00 0.00 60.65 59.26 2kay h LYS 35 Cb 0.43 -0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 32.03 2kay h LYS 35 CO 0.00 0.63 0.01 1.49 -2.27 0.00 0.00 179.45 179.31 2kay h GLU 36 N 0.98 0.64 0.12 1.90 4.57 -1.37 -3.24 114.58 118.18 2kay h GLU 36 Ca 0.40 -0.20 -0.00 0.00 -1.18 0.00 0.00 59.36 58.39 2kay h GLU 36 Cb 0.29 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.81 2kay h GLU 36 CO -0.16 0.74 -0.09 1.25 -1.18 0.00 0.00 179.01 179.57 2kay h LEU 37 N 0.46 -0.23 -0.39 1.64 6.46 -0.98 -2.40 115.31 119.87 2kay h LEU 37 Ca 0.10 0.02 0.07 0.00 -0.12 0.00 0.00 57.88 57.95 2kay h LEU 37 Cb 0.44 0.07 -0.06 0.00 -0.73 0.00 0.00 40.66 40.39 2kay h LEU 37 CO 0.02 -0.14 0.02 0.40 -0.62 0.00 0.00 178.44 178.11 2kay h ILE 38 N -0.22 0.74 0.00 4.05 2.04 -1.58 0.25 117.51 122.80 2kay h ILE 38 Ca -0.01 -0.04 0.00 0.00 1.00 0.00 0.00 64.86 65.81 2kay h ILE 38 Cb 0.19 0.59 0.00 0.00 -0.74 0.00 0.00 36.82 36.87 2kay h ILE 38 CO -0.00 0.02 0.00 1.17 0.00 0.00 0.00 178.15 179.34 2kay n LYS 39 N -5.16 0.05 0.00 2.37 0.00 -1.09 -1.14 118.16 113.19 2kay n LYS 39 Ca 0.02 0.24 0.00 0.00 0.00 0.00 0.00 58.31 58.57 2kay n LYS 39 Cb 0.19 -1.50 0.00 0.00 0.00 0.00 0.00 35.03 33.72 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 -1.44 0.00 -0.35 1.64 4.76 -0.57 -4.39 118.16 117.81 2kay n LYS 40 Ca 0.04 0.16 0.03 0.00 -2.87 0.00 0.00 58.31 55.68 2kay n LYS 40 Cb 0.15 -0.63 0.10 0.00 -1.84 0.00 0.00 35.03 32.81 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 0.00 -0.01 -0.21 1.97 5.08 -0.38 -3.04 114.58 118.00 2kay h GLU 41 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2kay h GLU 41 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 2kay h GLU 41 CO 0.00 -0.00 0.00 1.28 -1.00 0.00 0.00 179.01 179.29 2kay n LEU 42 N -5.56 2.54 -4.09 1.33 7.99 -0.29 -4.92 117.00 114.00 2kay n LEU 42 Ca 0.13 -1.98 -0.38 0.00 -0.01 0.00 0.00 56.01 53.77 2kay n LEU 42 Cb 0.46 -0.14 -0.04 0.00 -0.11 0.00 0.00 43.42 43.59 2kay n LEU 42 CO -0.11 0.63 1.99 0.00 -1.51 0.00 0.00 177.39 178.39 2kay h LEU 44 N 14.31 0.19 -9.07 0.00 -0.00 -1.91 -3.45 115.31 115.38 2kay h LEU 44 Ca 0.38 -0.96 -0.50 0.00 -0.00 0.00 0.00 57.88 56.80 2kay h LEU 44 Cb 0.78 -0.06 -0.14 0.00 -0.00 0.00 0.00 40.66 41.24 2kay h LEU 44 CO 1.64 1.18 -0.71 -0.83 -0.00 0.00 0.00 178.44 179.73 2kay s GLY 45 N -4.34 1.71 -0.25 0.83 0.00 -1.26 -5.15 107.32 98.86 2kay s GLY 45 Ca -0.17 -1.82 -0.20 0.00 0.00 0.00 0.00 44.72 42.52 2kay s GLY 45 CO 0.74 -1.84 0.61 -1.83 0.00 0.00 0.00 173.10 170.79 2kay s GLU 46 N -3.67 4.12 0.33 2.90 4.04 -1.26 -5.04 118.70 120.12 2kay s GLU 46 Ca 0.27 0.52 -0.28 0.00 0.04 0.00 0.00 54.97 55.52 2kay s GLU 46 Cb 0.01 -3.64 -0.10 0.00 0.02 0.00 0.00 34.13 30.42 2kay s GLU 46 CO 0.11 -0.38 1.20 0.00 -1.84 0.00 0.00 175.26 174.34 2kay s MET 47 N 2.40 4.39 0.78 -4.83 0.23 -1.26 -5.02 119.30 115.99 2kay s MET 47 Ca 0.26 1.97 -0.12 0.00 -1.03 0.00 0.00 55.69 56.77 2kay s MET 47 Cb -0.16 -3.02 0.06 0.00 -1.53 0.00 0.00 34.83 30.19 2kay s MET 47 CO 0.09 -0.07 1.13 0.15 -2.03 0.00 0.00 175.02 174.28 2kay s LYS 48 N -1.79 2.22 0.22 3.16 3.01 -1.26 -4.76 119.74 120.54 2kay s LYS 48 Ca 0.49 0.37 -0.08 0.00 -1.01 0.00 0.00 55.97 55.74 2kay s LYS 48 Cb -0.35 -1.96 0.32 0.00 -1.01 0.00 0.00 37.83 34.84 2kay s LYS 48 CO 0.45 -1.46 1.74 1.05 0.51 0.00 0.00 175.35 177.64 2kay h GLU 49 N -0.97 0.41 0.01 1.68 9.09 -1.99 -0.61 114.58 122.20 2kay h GLU 49 Ca -0.46 -0.02 -0.26 0.00 0.05 0.00 0.00 59.36 58.66 2kay h GLU 49 Cb 1.29 -0.09 0.02 0.00 -1.65 0.00 0.00 28.75 28.32 2kay h GLU 49 CO 0.63 0.27 -1.02 0.66 0.05 0.00 0.00 179.01 179.61 2kay h SER 50 N 0.43 0.88 0.06 3.06 4.64 -2.00 -3.16 113.55 117.46 2kay h SER 50 Ca 0.33 -0.75 -0.01 0.00 -0.47 0.00 0.00 61.79 60.90 2kay h SER 50 Cb 0.43 -0.27 -0.00 0.00 -0.31 0.00 0.00 62.40 62.25 2kay h SER 50 CO -0.33 1.52 -0.04 0.28 -0.87 0.00 0.00 176.83 177.38 2kay h SER 51 N 0.34 0.00 0.11 4.97 0.02 -1.80 -1.34 113.55 115.85 2kay h SER 51 Ca -0.13 0.00 -0.15 0.00 -0.84 0.00 0.00 61.79 60.67 2kay h SER 51 Cb 1.68 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 64.21 2kay h SER 51 CO 0.20 0.04 -0.53 0.40 -1.14 0.00 0.00 176.83 175.81 2kay h ILE 52 N 0.00 1.33 0.00 3.27 2.04 -1.14 -2.97 117.51 120.04 2kay h ILE 52 Ca -0.00 -1.78 -0.15 0.00 1.00 0.00 0.00 64.86 63.93 2kay h ILE 52 Cb 0.09 1.78 -0.02 0.00 -0.74 0.00 0.00 36.82 37.92 2kay h ILE 52 CO 0.01 0.55 -0.73 0.44 0.00 0.00 0.00 178.15 178.41 2kay h ASP 53 N 0.36 0.00 -0.04 1.72 5.19 -1.21 0.18 116.42 122.61 2kay h ASP 53 Ca 0.01 0.00 -0.20 0.00 -0.62 0.00 0.00 57.03 56.22 2kay h ASP 53 Cb 1.04 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.55 2kay h ASP 53 CO 0.09 0.73 -0.69 -0.78 -3.12 0.00 0.00 179.24 175.48 2kay h ASP 54 N 0.00 0.78 -0.32 6.45 3.58 -1.61 -1.18 116.42 124.12 2kay h ASP 54 Ca -0.01 -0.48 0.02 0.00 0.42 0.00 0.00 57.03 56.99 2kay h ASP 54 Cb 1.38 -0.23 -0.02 0.00 1.72 0.00 0.00 39.33 42.18 2kay h ASP 54 CO 0.10 1.25 0.17 0.25 -2.88 0.00 0.00 179.24 178.12 2kay h LEU 55 N 0.48 0.25 -0.62 2.28 7.12 -1.42 -2.35 115.31 121.05 2kay h LEU 55 Ca -0.02 0.01 0.06 0.00 0.13 0.00 0.00 57.88 58.06 2kay h LEU 55 Cb 1.28 -0.04 -0.06 0.00 -0.53 0.00 0.00 40.66 41.32 2kay h LEU 55 CO 0.13 0.19 0.32 -0.03 -0.13 0.00 0.00 178.44 178.92 2kay h MET 56 N 0.34 0.57 -0.03 1.25 1.85 -0.58 -0.48 114.93 117.85 2kay h MET 56 Ca 0.13 -0.03 0.01 0.00 -0.61 0.00 0.00 59.70 59.19 2kay h MET 56 Cb 0.04 -0.13 -0.00 0.00 0.43 0.00 0.00 31.60 31.94 2kay h MET 56 CO -0.08 0.37 0.05 -0.22 -0.40 0.00 0.00 176.91 176.63 2kay h LYS 57 N 0.58 0.00 0.17 0.39 3.11 -0.90 0.18 116.57 120.11 2kay h LYS 57 Ca 0.28 0.00 -0.30 0.00 -2.81 0.00 0.00 60.65 57.82 2kay h LYS 57 Cb 0.22 0.00 0.01 0.00 -1.00 0.00 0.00 32.23 31.46 2kay h LYS 57 CO -0.20 0.00 -1.39 1.03 -2.81 0.00 0.00 179.45 176.08 2kay h SER 58 N 0.00 0.57 -0.07 4.20 0.87 -0.58 -3.33 113.55 115.22 2kay h SER 58 Ca 0.01 -0.64 -0.01 0.00 -1.23 0.00 0.00 61.79 59.93 2kay h SER 58 Cb 0.11 -0.19 -0.00 0.00 -0.44 0.00 0.00 62.40 61.88 2kay h SER 58 CO -0.00 1.51 0.02 -0.07 -0.53 0.00 0.00 176.83 177.75 2kay h LEU 59 N 0.10 0.10 -6.90 2.23 4.07 -0.74 -3.40 115.31 110.77 2kay h LEU 59 Ca -0.20 -0.23 -0.78 0.00 0.08 0.00 0.00 57.88 56.75 2kay h LEU 59 Cb 2.05 -0.03 -0.30 0.00 1.08 0.00 0.00 40.66 43.46 2kay h LEU 59 CO 0.22 0.30 0.54 -0.67 -1.08 0.00 0.00 178.44 177.76 2kay n ASP 60 N -4.91 5.91 -0.08 -0.43 2.03 0.56 -4.42 116.55 115.22 2kay n ASP 60 Ca -0.06 -3.37 0.25 0.00 0.52 0.00 0.00 54.79 52.13 2kay n ASP 60 Cb 0.14 -1.19 0.72 0.00 -0.72 0.00 0.00 41.12 40.07 2kay n ASP 60 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 2kay h LYS 61 N 5.41 0.00 0.00 -0.67 6.56 -1.78 -0.34 116.57 125.75 2kay h LYS 61 Ca 0.20 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.79 2kay h LYS 61 Cb 0.65 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.31 2kay h LYS 61 CO 1.22 0.00 -1.12 0.27 -2.06 0.00 0.00 179.45 177.76 2kay n ASN 62 N -3.97 0.84 -3.80 0.86 0.23 -1.26 -5.02 115.26 103.15 2kay n ASN 62 Ca 0.14 -0.83 -0.26 0.00 -0.53 0.00 0.00 54.58 53.11 2kay n ASN 62 Cb 0.87 1.15 0.01 0.00 -2.08 0.00 0.00 39.78 39.73 2kay n ASN 62 CO 0.00 0.00 0.00 -0.24 -0.93 0.00 0.00 177.26 176.09 2kay n SER 63 N -1.60 -1.89 0.02 0.53 2.88 -0.14 -4.92 113.62 108.51 2kay n SER 63 Ca 0.03 -0.95 0.13 0.00 -1.33 0.00 0.00 58.87 56.75 2kay n SER 63 Cb 0.35 -3.46 0.43 0.00 -0.75 0.00 0.00 64.21 60.79 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 -2.93 0.33 -0.29 -3.46 5.68 -1.26 -4.95 116.55 109.66 2kay n ASP 64 Ca -0.25 0.24 -0.04 0.00 -0.50 0.00 0.00 54.79 54.25 2kay n ASP 64 Cb 0.66 -0.24 -0.02 0.00 -1.14 0.00 0.00 41.12 40.38 2kay n ASP 64 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2kay n GLN 65 N -1.66 -0.87 -3.91 0.11 3.00 -1.26 -5.01 117.38 107.77 2kay n GLN 65 Ca 0.06 0.47 -0.25 0.00 -0.01 0.00 0.00 57.00 57.27 2kay n GLN 65 Cb 0.36 -4.28 -0.17 0.00 0.00 0.00 0.00 30.24 26.15 2kay n GLN 65 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.06 175.85 2kay s GLU 66 N -1.68 1.21 -0.42 -1.09 0.41 -1.26 -1.12 118.70 114.74 2kay s GLU 66 Ca 0.00 -0.14 -0.14 0.00 -0.41 0.00 0.00 54.97 54.29 2kay s GLU 66 Cb 0.00 -1.34 0.04 0.00 -1.78 0.00 0.00 34.13 31.05 2kay s GLU 66 CO 0.00 -0.25 0.30 0.42 -0.49 0.00 0.00 175.26 175.24 2kay s ILE 67 N 1.70 4.99 0.75 -1.63 1.01 -0.01 -4.87 121.20 123.15 2kay s ILE 67 Ca 0.03 -0.90 -0.14 0.00 0.00 0.00 0.00 60.65 59.65 2kay s ILE 67 Cb -0.13 -3.86 0.05 0.00 0.01 0.00 0.00 42.46 38.53 2kay s ILE 67 CO -0.06 -0.39 1.17 -0.62 0.00 0.00 0.00 174.94 175.03 2kay s ASP 68 N 1.95 4.22 0.41 3.58 2.15 -1.26 -0.49 116.67 127.22 2kay s ASP 68 Ca 0.04 2.21 0.10 0.00 0.43 0.00 0.00 52.55 55.33 2kay s ASP 68 Cb -0.21 -2.57 0.91 0.00 -0.30 0.00 0.00 42.92 40.75 2kay s ASP 68 CO 0.07 -2.24 1.98 0.15 -0.17 0.00 0.00 175.17 174.96 2kay h PHE 69 N -0.54 0.56 0.00 -5.34 3.04 -1.98 0.77 116.94 113.44 2kay h PHE 69 Ca -0.46 0.01 -0.11 0.00 3.98 0.00 0.00 57.97 61.39 2kay h PHE 69 Cb 1.28 -0.18 -0.02 0.00 2.56 0.00 0.00 35.95 39.58 2kay h PHE 69 CO 0.50 0.28 -0.78 0.87 -2.02 0.00 0.00 178.31 177.16 2kay h LYS 70 N 0.54 0.00 0.42 1.11 1.57 -1.99 -0.08 116.57 118.15 2kay h LYS 70 Ca 0.28 0.00 -0.02 0.00 -1.87 0.00 0.00 60.65 59.04 2kay h LYS 70 Cb 0.40 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.72 2kay h LYS 70 CO -0.09 0.38 -0.20 0.93 -0.57 0.00 0.00 179.45 179.90 2kay h GLU 71 N 0.00 -0.55 -0.27 3.15 5.08 -1.66 -3.35 114.58 116.99 2kay h GLU 71 Ca -0.05 0.04 -0.02 0.00 -1.00 0.00 0.00 59.36 58.32 2kay h GLU 71 Cb 1.40 0.12 -0.01 0.00 0.50 0.00 0.00 28.75 30.76 2kay h GLU 71 CO 0.05 -0.35 0.06 -0.92 -1.00 0.00 0.00 179.01 176.85 2kay h TYR 72 N -0.59 0.38 0.00 4.33 3.20 -0.64 -3.18 116.97 120.47 2kay h TYR 72 Ca -0.06 -0.01 -0.00 0.00 3.14 0.00 0.00 58.73 61.79 2kay h TYR 72 Cb 0.45 -0.12 -0.00 0.00 1.54 0.00 0.00 36.73 38.60 2kay h TYR 72 CO -0.04 0.34 -0.02 1.03 -1.64 0.00 0.00 178.16 177.83 2kay h SER 73 N 0.38 0.00 -0.65 -2.11 0.87 -1.14 0.10 113.55 111.00 2kay h SER 73 Ca 0.09 0.00 0.07 0.00 -1.23 0.00 0.00 61.79 60.72 2kay h SER 73 Cb 0.15 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 62.07 2kay h SER 73 CO -0.00 0.02 0.43 1.62 -0.53 0.00 0.00 176.83 178.37 2kay h VAL 74 N 0.00 0.99 0.83 2.23 3.04 -1.78 -2.66 116.25 118.91 2kay h VAL 74 Ca -0.00 -0.22 -0.04 0.00 -1.01 0.00 0.00 66.70 65.43 2kay h VAL 74 Cb 0.14 0.30 0.01 0.00 -2.01 0.00 0.00 31.29 29.73 2kay h VAL 74 CO 0.00 0.12 -0.40 0.15 -1.01 0.00 0.00 177.57 176.43 2kay h PHE 75 N 0.63 -1.04 0.00 3.17 3.57 -1.03 -0.67 116.94 121.58 2kay h PHE 75 Ca 0.29 -0.02 -0.04 0.00 3.53 0.00 0.00 57.97 61.72 2kay h PHE 75 Cb 0.31 0.34 -0.01 0.00 2.79 0.00 0.00 35.95 39.39 2kay h PHE 75 CO -0.00 -0.65 -0.19 -0.07 -2.23 0.00 0.00 178.31 175.18 2kay h LEU 76 N -1.20 0.00 0.46 0.59 3.38 -1.70 -2.09 115.31 114.75 2kay h LEU 76 Ca -0.11 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.83 2kay h LEU 76 Cb 0.86 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.61 2kay h LEU 76 CO 0.19 0.19 -0.22 0.74 0.09 0.00 0.00 178.44 179.42 2kay h THR 77 N 0.00 0.54 -0.81 0.22 2.02 -1.26 -0.21 112.91 113.42 2kay h THR 77 Ca -0.00 -0.13 0.04 0.00 0.77 0.00 0.00 66.41 67.09 2kay h THR 77 Cb 0.55 0.61 -0.05 0.00 -1.74 0.00 0.00 68.15 67.52 2kay h THR 77 CO 0.02 0.02 0.53 0.24 0.37 0.00 0.00 175.52 176.71 2kay h MET 78 N -0.70 0.94 -0.06 6.66 2.86 -0.64 -0.15 114.93 123.84 2kay h MET 78 Ca -0.06 -0.06 -0.08 0.00 -2.06 0.00 0.00 59.70 57.44 2kay h MET 78 Cb 0.51 -0.21 0.00 0.00 0.06 0.00 0.00 31.60 31.97 2kay h MET 78 CO 0.10 0.62 -0.29 -0.07 1.06 0.00 0.00 176.91 178.33 2kay h LEU 79 N 0.96 0.36 -1.07 1.22 3.38 -1.38 -2.87 115.31 115.91 2kay h LEU 79 Ca 0.33 -0.65 -0.07 0.00 0.09 0.00 0.00 57.88 57.58 2kay h LEU 79 Cb 0.10 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 40.74 2kay h LEU 79 CO -0.10 0.95 -0.33 0.00 0.09 0.00 0.00 178.44 179.05 2kay h MET 81 N 0.00 0.19 -0.71 0.00 2.86 -1.08 -1.06 114.93 115.12 2kay h MET 81 Ca -0.00 -0.01 -0.02 0.00 -2.06 0.00 0.00 59.70 57.61 2kay h MET 81 Cb 0.81 -0.04 -0.03 0.00 0.06 0.00 0.00 31.60 32.39 2kay h MET 81 CO 0.04 0.12 0.37 0.00 1.06 0.00 0.00 176.91 178.50 2kay h ALA 82 N 1.11 1.31 -0.22 6.32 0.00 -1.23 -2.32 119.26 124.23 2kay h ALA 82 Ca 0.08 -0.12 -0.06 0.00 0.00 0.00 0.00 54.91 54.81 2kay h ALA 82 Cb 0.03 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.52 2kay h ALA 82 CO -0.07 0.55 -0.12 1.88 0.00 0.00 0.00 179.25 181.49 2kay h TYR 83 N 0.99 0.37 -0.39 0.00 0.05 -1.15 0.16 116.97 117.01 2kay h TYR 83 Ca 0.25 -0.05 0.03 0.00 0.05 0.00 0.00 58.73 59.01 2kay h TYR 83 Cb 0.06 -0.10 -0.03 0.00 1.01 0.00 0.00 36.73 37.66 2kay h TYR 83 CO 0.01 0.48 0.20 -0.97 -1.05 0.00 0.00 178.16 176.83 2kay h ASN 84 N 0.33 0.30 0.34 3.88 -1.24 -0.68 -2.52 115.58 116.00 2kay h ASN 84 Ca 0.07 0.02 -0.22 0.00 0.71 0.00 0.00 56.30 56.88 2kay h ASN 84 Cb 0.43 -0.04 -0.00 0.00 0.73 0.00 0.00 38.32 39.43 2kay h ASN 84 CO 0.02 0.22 -0.90 0.44 -1.29 0.00 0.00 177.43 175.93 2kay h ASP 85 N 0.41 0.50 -0.52 1.15 3.32 -1.02 -1.69 116.42 118.58 2kay h ASP 85 Ca 0.16 -0.39 0.06 0.00 0.02 0.00 0.00 57.03 56.89 2kay h ASP 85 Cb 0.06 -0.15 -0.05 0.00 0.22 0.00 0.00 39.33 39.41 2kay h ASP 85 CO -0.11 1.17 0.23 0.15 -1.72 0.00 0.00 179.24 178.97 2kay h PHE 86 N 0.23 0.41 0.00 4.55 3.04 -1.03 -1.78 116.94 122.37 2kay h PHE 86 Ca -0.07 0.02 -0.07 0.00 3.98 0.00 0.00 57.97 61.84 2kay h PHE 86 Cb 1.52 -0.11 -0.01 0.00 2.56 0.00 0.00 35.95 39.91 2kay h PHE 86 CO 0.05 0.17 -0.34 0.35 -2.02 0.00 0.00 178.31 176.53 2kay h PHE 87 N 0.44 0.00 -0.31 0.41 3.04 -1.13 -2.61 116.94 116.79 2kay h PHE 87 Ca 0.24 0.00 -0.15 0.00 3.98 0.00 0.00 57.97 62.04 2kay h PHE 87 Cb 0.20 0.00 -0.00 0.00 2.56 0.00 0.00 35.95 38.71 2kay h PHE 87 CO -0.13 0.34 -0.39 -0.07 -2.02 0.00 0.00 178.31 176.04 2kay h LEU 88 N 0.00 0.87 -0.48 0.59 3.38 -0.85 -3.05 115.31 115.77 2kay h LEU 88 Ca -0.00 -0.49 0.00 0.00 0.09 0.00 0.00 57.88 57.47 2kay h LEU 88 Cb 0.71 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.21 2kay h LEU 88 CO 0.04 1.19 0.00 -0.62 0.09 0.00 0.00 178.44 179.14 2kay n GLU 89 N -4.15 0.16 0.08 1.13 -0.58 -0.71 -2.47 120.64 114.11 2kay n GLU 89 Ca -0.04 0.36 -0.06 0.00 -0.42 0.00 0.00 57.16 57.00 2kay n GLU 89 Cb 0.54 -1.79 -0.03 0.00 -0.57 0.00 0.00 31.44 29.58 2kay n GLU 89 CO 0.00 0.00 0.00 0.22 -0.48 0.00 0.00 177.13 176.87 2kay h ASP 90 N 0.00 -0.25 0.48 1.62 3.58 -1.50 -3.39 116.42 116.96 2kay h ASP 90 Ca 0.00 -0.07 0.00 0.00 0.42 0.00 0.00 57.03 57.38 2kay h ASP 90 Cb 0.39 0.07 0.00 0.00 1.72 0.00 0.00 39.33 41.51 2kay h ASP 90 CO 0.00 0.24 0.00 0.59 -2.88 0.00 0.00 179.24 177.19 2kay n ASN 91 N -4.97 0.21 -0.08 2.28 5.03 -1.03 -5.13 115.26 111.57 2kay n ASN 91 Ca -0.05 0.56 0.16 0.00 0.87 0.00 0.00 54.58 56.12 2kay n ASN 91 Cb 0.16 -0.60 0.88 0.00 -1.02 0.00 0.00 39.78 39.19 2kay n ASN 91 CO 0.00 0.00 0.00 2.29 -1.83 0.00 0.00 177.26 177.72