#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 0.10 -4.20 2.12 4.71 -1.26 -5.06 120.64 117.06 2kay n GLU 2 Ca 0.00 0.04 -0.12 0.00 -0.01 0.00 0.00 57.16 57.07 2kay n GLU 2 Cb 0.00 -0.62 -0.10 0.00 -1.01 0.00 0.00 31.44 29.71 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 -2.04 0.61 0.43 2.62 -4.23 -1.26 -5.03 115.64 106.74 2kay s THR 3 Ca -0.05 -1.95 0.33 0.00 -1.18 0.00 0.00 61.69 58.84 2kay s THR 3 Cb 0.01 -1.90 0.35 0.00 1.34 0.00 0.00 72.50 72.30 2kay s THR 3 CO 0.08 -0.67 2.14 1.55 -0.54 0.00 0.00 174.62 177.18 2kay h PRO 4 N 2.85 0.00 0.11 3.99 0.13 -1.99 -2.99 132.00 134.10 2kay h PRO 4 Ca -0.36 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.77 2kay h PRO 4 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.32 2kay h PRO 4 CO 0.63 0.06 -0.05 -0.07 -0.23 0.00 0.00 178.00 178.34 2kay h LEU 5 N 0.00 -0.12 -0.74 1.56 -0.00 -1.98 0.46 115.31 114.48 2kay h LEU 5 Ca -0.00 -0.38 0.13 0.00 -0.00 0.00 0.00 57.88 57.63 2kay h LEU 5 Cb 0.26 0.03 -0.09 0.00 -0.00 0.00 0.00 40.66 40.86 2kay h LEU 5 CO 0.01 0.35 0.32 -0.33 -0.00 0.00 0.00 178.44 178.78 2kay h GLU 6 N -0.63 0.47 0.04 1.13 4.39 -1.96 -1.10 114.58 116.93 2kay h GLU 6 Ca -0.01 -0.03 -0.23 0.00 0.34 0.00 0.00 59.36 59.43 2kay h GLU 6 Cb 0.50 -0.11 -0.00 0.00 -0.10 0.00 0.00 28.75 29.04 2kay h GLU 6 CO 0.02 0.31 -1.01 0.87 -1.16 0.00 0.00 179.01 178.04 2kay h LYS 7 N 0.49 0.28 -0.83 2.33 6.56 -1.54 -1.23 116.57 122.64 2kay h LYS 7 Ca 0.40 -0.36 0.07 0.00 -1.06 0.00 0.00 60.65 59.70 2kay h LYS 7 Cb 0.56 0.11 -0.06 0.00 -0.57 0.00 0.00 32.23 32.27 2kay h LYS 7 CO -0.37 1.09 0.50 0.00 -2.06 0.00 0.00 179.45 178.61 2kay h ALA 8 N 0.78 1.15 -0.15 3.86 0.00 -0.55 0.14 119.26 124.49 2kay h ALA 8 Ca -0.08 0.01 -0.14 0.00 0.00 0.00 0.00 54.91 54.70 2kay h ALA 8 Cb 1.68 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 19.27 2kay h ALA 8 CO 0.16 0.19 -0.49 -0.07 0.00 0.00 0.00 179.25 179.04 2kay h LEU 9 N 0.88 0.42 -0.34 0.00 3.38 -1.02 -1.75 115.31 116.88 2kay h LEU 9 Ca 0.38 -0.21 0.00 0.00 0.09 0.00 0.00 57.88 58.14 2kay h LEU 9 Cb 0.24 -0.12 -0.02 0.00 0.09 0.00 0.00 40.66 40.86 2kay h LEU 9 CO -0.20 0.85 0.21 0.74 0.09 0.00 0.00 178.44 180.13 2kay h THR 10 N 0.31 1.11 -0.89 0.22 2.02 -0.93 -2.82 112.91 111.94 2kay h THR 10 Ca 0.01 -0.23 0.05 0.00 0.77 0.00 0.00 66.41 67.02 2kay h THR 10 Cb 0.98 0.65 -0.06 0.00 -1.74 0.00 0.00 68.15 67.98 2kay h THR 10 CO 0.08 0.10 0.56 0.74 0.37 0.00 0.00 175.52 177.38 2kay h THR 11 N 0.45 1.09 0.09 3.16 2.02 -0.43 -1.30 112.91 117.99 2kay h THR 11 Ca 0.12 -0.36 0.02 0.00 0.77 0.00 0.00 66.41 66.96 2kay h THR 11 Cb -0.01 -0.06 -0.05 0.00 -1.74 0.00 0.00 68.15 66.29 2kay h THR 11 CO -0.02 0.19 -0.38 -0.03 0.37 0.00 0.00 175.52 175.64 2kay h MET 12 N 1.06 -0.58 -0.24 6.66 -1.53 -1.26 -1.11 114.93 117.93 2kay h MET 12 Ca 0.37 0.04 -0.03 0.00 -3.44 0.00 0.00 59.70 56.64 2kay h MET 12 Cb 0.09 0.13 -0.01 0.00 -0.55 0.00 0.00 31.60 31.26 2kay h MET 12 CO -0.15 -0.39 0.03 -0.24 0.14 0.00 0.00 176.91 176.31 2kay h VAL 13 N -0.60 1.13 0.87 -5.77 3.04 -1.00 0.81 116.25 114.73 2kay h VAL 13 Ca 0.03 -0.50 -0.04 0.00 -1.01 0.00 0.00 66.70 65.18 2kay h VAL 13 Cb 0.64 0.92 0.01 0.00 -2.01 0.00 0.00 31.29 30.85 2kay h VAL 13 CO -0.24 0.17 -0.42 0.74 -1.01 0.00 0.00 177.57 176.81 2kay h THR 14 N 0.34 0.11 -0.00 3.17 2.02 -1.23 -2.78 112.91 114.55 2kay h THR 14 Ca 0.08 -0.05 -0.14 0.00 0.77 0.00 0.00 66.41 67.07 2kay h THR 14 Cb 0.18 0.12 -0.02 0.00 -1.74 0.00 0.00 68.15 66.69 2kay h THR 14 CO 0.00 0.00 -0.68 0.00 0.37 0.00 0.00 175.52 175.22 2kay h THR 15 N -1.21 1.49 -0.10 3.16 1.03 -0.79 -2.79 112.91 113.70 2kay h THR 15 Ca -0.12 -2.32 0.04 0.00 -0.01 0.00 0.00 66.41 64.00 2kay h THR 15 Cb 0.90 2.25 -0.05 0.00 -1.07 0.00 0.00 68.15 70.18 2kay h THR 15 CO 0.20 0.66 -0.21 0.15 -0.01 0.00 0.00 175.52 176.31 2kay h PHE 16 N 0.00 -0.56 -0.08 0.00 3.57 -0.92 -1.74 116.94 117.22 2kay h PHE 16 Ca -0.01 0.03 0.02 0.00 3.53 0.00 0.00 57.97 61.54 2kay h PHE 16 Cb 1.20 0.26 -0.00 0.00 2.79 0.00 0.00 35.95 40.20 2kay h PHE 16 CO 0.00 -0.29 0.06 0.45 -2.23 0.00 0.00 178.31 176.30 2kay h HIS 17 N -0.29 0.00 -0.12 0.41 3.86 -1.24 0.29 115.15 118.07 2kay h HIS 17 Ca 0.09 0.00 -0.05 0.00 -1.16 0.00 0.00 60.37 59.25 2kay h HIS 17 Cb 0.42 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.87 2kay h HIS 17 CO -0.30 0.00 -0.16 -0.22 0.86 0.00 0.00 177.93 178.10 2kay h LYS 18 N 0.00 0.20 0.06 2.45 3.64 -1.07 -0.22 116.57 121.62 2kay h LYS 18 Ca 0.04 -0.05 -0.37 0.00 -1.27 0.00 0.00 60.65 59.00 2kay h LYS 18 Cb 0.15 -0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 31.90 2kay h LYS 18 CO -0.00 0.37 -2.20 0.66 -2.27 0.00 0.00 179.45 176.01 2kay n TYR 19 N -4.26 0.65 0.21 1.91 4.01 -0.76 -4.27 117.16 114.66 2kay n TYR 19 Ca -0.01 0.15 0.07 0.00 -0.16 0.00 0.00 57.90 57.95 2kay n TYR 19 Cb 0.28 -1.09 0.44 0.00 -0.31 0.00 0.00 39.34 38.66 2kay n TYR 19 CO 0.00 0.00 0.00 0.66 -0.46 0.00 0.00 176.86 177.06 2kay h SER 20 N 0.03 0.00 -0.60 7.72 4.64 -1.01 -3.05 113.55 121.29 2kay h SER 20 Ca -0.49 0.00 -0.39 0.00 -0.47 0.00 0.00 61.79 60.44 2kay h SER 20 Cb 1.99 0.00 -0.16 0.00 -0.31 0.00 0.00 62.40 63.92 2kay h SER 20 CO 0.01 0.30 0.49 0.61 -0.87 0.00 0.00 176.83 177.37 2kay n GLY 21 N -0.05 4.40 0.08 -0.77 0.00 -0.10 -3.83 105.19 104.92 2kay n GLY 21 Ca -0.01 -1.34 -0.02 0.00 0.00 0.00 0.00 46.02 44.65 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 0.19 0.66 -3.91 1.61 5.12 -1.15 -4.93 116.66 114.24 2kay n ARG 22 Ca 0.36 0.04 -0.10 0.00 -1.93 0.00 0.00 57.85 56.22 2kay n ARG 22 Cb 0.59 -1.63 -0.09 0.00 -1.16 0.00 0.00 32.46 30.16 2kay n ARG 22 CO 0.00 0.00 0.00 -1.83 -1.93 0.00 0.00 177.63 173.87 2kay s GLU 23 N -2.87 0.56 1.84 5.56 1.03 -1.26 -5.13 118.70 118.43 2kay s GLU 23 Ca -0.07 -0.65 0.00 0.00 0.03 0.00 0.00 54.97 54.28 2kay s GLU 23 Cb 0.09 0.22 0.00 0.00 -0.80 0.00 0.00 34.13 33.64 2kay s GLU 23 CO 0.84 -0.14 0.00 0.41 -1.33 0.00 0.00 175.26 175.04 2kay n GLY 24 N 0.97 1.52 3.56 -3.83 0.00 -1.26 -3.67 105.19 102.48 2kay n GLY 24 Ca -0.20 0.58 -0.38 0.00 0.00 0.00 0.00 46.02 46.01 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 6.29 2.58 0.12 1.61 7.64 -1.26 -4.83 113.62 125.77 2kay n SER 25 Ca 0.00 -0.32 0.13 0.00 1.01 0.00 0.00 58.87 59.69 2kay n SER 25 Cb 0.00 -1.58 0.36 0.00 -1.01 0.00 0.00 64.21 61.98 2kay n SER 25 CO 0.00 0.00 0.00 0.07 -3.01 0.00 0.00 175.04 172.10 2kay h LYS 26 N 18.39 0.00 0.02 1.43 5.09 -1.66 -3.32 116.57 136.52 2kay h LYS 26 Ca -0.29 0.00 -0.11 0.00 0.09 0.00 0.00 60.65 60.34 2kay h LYS 26 Cb 1.26 0.00 -0.01 0.00 0.10 0.00 0.00 32.23 33.58 2kay h LYS 26 CO 1.10 0.00 -0.60 -0.07 -2.09 0.00 0.00 179.45 177.80 2kay h LEU 27 N 0.00 0.05-10.01 7.07 4.07 -1.88 -2.92 115.31 111.68 2kay h LEU 27 Ca 0.00 -0.81 -0.54 0.00 0.08 0.00 0.00 57.88 56.61 2kay h LEU 27 Cb 0.77 -0.02 -0.06 0.00 1.08 0.00 0.00 40.66 42.43 2kay h LEU 27 CO 0.00 1.24 -0.45 0.42 -1.08 0.00 0.00 178.44 178.58 2kay s THR 28 N -2.30 2.40 -0.34 0.22 -4.23 -1.25 -4.77 115.64 105.37 2kay s THR 28 Ca -0.22 -1.57 0.00 0.00 -1.18 0.00 0.00 61.69 58.72 2kay s THR 28 Cb 0.01 -2.96 0.09 0.00 1.34 0.00 0.00 72.50 70.97 2kay s THR 28 CO 0.67 0.00 0.07 -0.76 -0.54 0.00 0.00 174.62 174.05 2kay s LEU 29 N -4.00 4.54 1.01 4.79 1.43 -1.24 -4.58 118.68 120.62 2kay s LEU 29 Ca 0.43 -1.80 -0.14 0.00 -1.03 0.00 0.00 54.13 51.58 2kay s LEU 29 Cb 0.01 -1.70 0.19 0.00 0.03 0.00 0.00 46.19 44.72 2kay s LEU 29 CO 0.24 -0.38 1.14 -0.44 0.23 0.00 0.00 176.35 177.14 2kay s SER 30 N 1.30 2.63 0.29 2.29 0.01 -1.26 -3.84 113.70 115.13 2kay s SER 30 Ca 0.04 0.87 -0.04 0.00 1.31 0.00 0.00 55.95 58.12 2kay s SER 30 Cb -0.21 -1.35 0.56 0.00 0.21 0.00 0.00 66.02 65.24 2kay s SER 30 CO -0.05 -3.09 1.57 -0.09 0.41 0.00 0.00 173.24 171.99 2kay h ARG 31 N -1.87 0.00 -0.32 12.44 1.12 -2.00 0.10 114.38 123.86 2kay h ARG 31 Ca -0.50 -0.00 -0.14 0.00 -1.11 0.00 0.00 59.98 58.23 2kay h ARG 31 Cb 1.32 -0.00 -0.00 0.00 -0.01 0.00 0.00 29.97 31.27 2kay h ARG 31 CO 0.52 0.00 -0.34 -0.22 -3.11 0.00 0.00 179.97 176.83 2kay h LYS 32 N 0.00 0.80 -0.30 0.20 3.11 -1.98 -2.37 116.57 116.04 2kay h LYS 32 Ca 0.52 -0.43 -0.07 0.00 -2.81 0.00 0.00 60.65 57.86 2kay h LYS 32 Cb 0.91 0.02 -0.01 0.00 -1.00 0.00 0.00 32.23 32.15 2kay h LYS 32 CO -0.97 1.06 -0.08 0.93 -2.81 0.00 0.00 179.45 177.58 2kay h GLU 33 N 0.57 0.58 0.10 1.90 5.08 -1.33 -3.11 114.58 118.38 2kay h GLU 33 Ca 0.05 -0.23 0.01 0.00 -1.00 0.00 0.00 59.36 58.19 2kay h GLU 33 Cb 0.92 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.13 2kay h GLU 33 CO 0.08 0.78 -0.14 1.25 -1.00 0.00 0.00 179.01 179.99 2kay h LEU 34 N 0.35 -0.37 -1.97 1.33 7.12 -1.24 -1.88 115.31 118.65 2kay h LEU 34 Ca 0.07 0.04 -0.02 0.00 0.13 0.00 0.00 57.88 58.10 2kay h LEU 34 Cb 0.57 0.14 -0.00 0.00 -0.53 0.00 0.00 40.66 40.84 2kay h LEU 34 CO 0.03 -0.20 -0.11 0.07 -0.13 0.00 0.00 178.44 178.10 2kay h LYS 35 N -0.28 0.00 0.00 1.25 2.10 -1.44 -3.03 116.57 115.18 2kay h LYS 35 Ca 0.02 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.63 2kay h LYS 35 Cb 0.29 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.61 2kay h LYS 35 CO -0.06 0.11 -0.22 1.49 -2.00 0.00 0.00 179.45 178.76 2kay h GLU 36 N 0.00 0.00 -0.49 0.07 4.81 -1.44 -3.32 114.58 114.21 2kay h GLU 36 Ca -0.00 0.00 0.09 0.00 -0.13 0.00 0.00 59.36 59.32 2kay h GLU 36 Cb 0.27 0.00 -0.10 0.00 0.63 0.00 0.00 28.75 29.55 2kay h GLU 36 CO 0.01 0.91 -0.37 1.25 -0.73 0.00 0.00 179.01 180.08 2kay h LEU 37 N -1.00 -1.25 -0.09 1.64 6.46 -1.27 -1.72 115.31 118.08 2kay h LEU 37 Ca -0.06 0.22 0.04 0.00 -0.12 0.00 0.00 57.88 57.96 2kay h LEU 37 Cb 0.97 0.58 -0.06 0.00 -0.73 0.00 0.00 40.66 41.42 2kay h LEU 37 CO -0.04 -0.33 -0.34 0.40 -0.62 0.00 0.00 178.44 177.51 2kay h ILE 38 N -0.24 0.26 0.00 4.05 2.04 -1.70 0.30 117.51 122.21 2kay h ILE 38 Ca 0.18 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 66.01 2kay h ILE 38 Cb 0.56 0.26 -0.00 0.00 -0.74 0.00 0.00 36.82 36.89 2kay h ILE 38 CO -0.61 0.00 -0.15 0.11 0.00 0.00 0.00 178.15 177.49 2kay h LYS 39 N -0.44 0.00 0.00 2.37 1.57 -1.50 0.65 116.57 119.22 2kay h LYS 39 Ca 0.08 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.86 2kay h LYS 39 Cb 0.57 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.88 2kay h LYS 39 CO -0.34 0.15 -1.18 1.17 -0.57 0.00 0.00 179.45 178.68 2kay n LYS 40 N -3.41 0.32 -0.05 3.15 0.00 -0.70 -2.50 118.16 114.96 2kay n LYS 40 Ca -0.01 -0.03 -0.08 0.00 0.00 0.00 0.00 58.31 58.20 2kay n LYS 40 Cb 0.34 -1.58 -0.07 0.00 0.00 0.00 0.00 35.03 33.73 2kay n LYS 40 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.40 178.89 2kay h GLU 41 N 0.00 -0.02 -3.56 1.64 4.81 -0.13 -3.44 114.58 113.88 2kay h GLU 41 Ca 0.00 0.00 -0.65 0.00 -0.13 0.00 0.00 59.36 58.58 2kay h GLU 41 Cb 0.75 0.00 -0.40 0.00 0.63 0.00 0.00 28.75 29.73 2kay h GLU 41 CO 0.00 0.49 -0.62 -0.51 -0.73 0.00 0.00 179.01 177.64 2kay s LEU 42 N -8.43 4.45 -1.36 1.64 1.43 0.19 -5.00 118.68 111.61 2kay s LEU 42 Ca -0.10 -2.90 -0.12 0.00 -1.03 0.00 0.00 54.13 49.98 2kay s LEU 42 Cb -0.01 -1.66 0.11 0.00 0.03 0.00 0.00 46.19 44.65 2kay s LEU 42 CO 0.37 -0.26 2.00 0.00 0.23 0.00 0.00 176.35 178.68 2kay n LEU 44 N 5.21 0.00 -0.41 0.00 -0.00 -1.26 -4.97 117.00 115.57 2kay n LEU 44 Ca 0.46 -1.05 -0.05 0.00 -0.00 0.00 0.00 56.01 55.36 2kay n LEU 44 Cb 0.38 2.37 -0.02 0.00 -0.00 0.00 0.00 43.42 46.15 2kay n LEU 44 CO 0.84 -0.35 -0.05 0.61 -0.00 0.00 0.00 177.39 178.44 2kay n GLY 45 N -0.75 0.62 4.06 1.47 0.00 -1.26 -3.50 105.19 105.82 2kay n GLY 45 Ca 0.00 -0.10 -0.32 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.88 -1.74 -1.95 1.61 4.71 -1.26 -4.64 120.64 116.49 2kay n GLU 46 Ca -0.05 0.25 -0.25 0.00 -0.01 0.00 0.00 57.16 57.10 2kay n GLU 46 Cb 0.42 -3.82 -0.07 0.00 -1.01 0.00 0.00 31.44 26.95 2kay n GLU 46 CO 0.00 0.00 0.00 1.41 0.09 0.00 0.00 177.13 178.63 2kay s MET 47 N -6.90 2.15 0.05 3.49 1.75 -1.23 -4.93 119.30 113.68 2kay s MET 47 Ca 0.15 -0.94 -0.31 0.00 -1.25 0.00 0.00 55.69 53.34 2kay s MET 47 Cb -0.07 -5.17 -0.06 0.00 2.84 0.00 0.00 34.83 32.38 2kay s MET 47 CO 0.94 -4.36 1.20 0.15 -0.65 0.00 0.00 175.02 172.30 2kay s LYS 48 N 7.01 4.42 0.02 4.11 1.02 -1.26 -4.94 119.74 130.12 2kay s LYS 48 Ca 0.72 1.77 0.08 0.00 0.02 0.00 0.00 55.97 58.56 2kay s LYS 48 Cb -0.02 -3.36 0.35 0.00 -0.52 0.00 0.00 37.83 34.28 2kay s LYS 48 CO 0.14 -0.27 1.26 0.39 -0.92 0.00 0.00 175.35 175.94 2kay n GLU 49 N 4.02 0.01 0.27 1.68 1.02 -1.26 -1.19 120.64 125.19 2kay n GLU 49 Ca 0.09 0.39 0.10 0.00 -0.02 0.00 0.00 57.16 57.72 2kay n GLU 49 Cb 0.46 -1.53 0.70 0.00 -0.02 0.00 0.00 31.44 31.06 2kay n GLU 49 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 2kay h SER 50 N 0.00 0.00 -0.06 1.62 0.87 -2.01 -1.35 113.55 112.62 2kay h SER 50 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 2kay h SER 50 Cb 0.13 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.09 2kay h SER 50 CO 0.00 0.01 0.00 -1.54 -0.53 0.00 0.00 176.83 174.77 2kay n SER 51 N -4.36 1.64 0.11 6.23 3.41 -0.33 -3.90 113.62 116.43 2kay n SER 51 Ca -0.03 -1.58 -0.24 0.00 -0.26 0.00 0.00 58.87 56.76 2kay n SER 51 Cb 0.10 -0.03 -0.15 0.00 -0.26 0.00 0.00 64.21 63.86 2kay n SER 51 CO 0.00 0.00 0.00 0.40 -0.16 0.00 0.00 175.04 175.28 2kay h ILE 52 N 2.46 1.16 0.15 -1.33 1.08 -1.38 -3.34 117.51 116.32 2kay h ILE 52 Ca 0.00 -2.61 -0.01 0.00 -0.39 0.00 0.00 64.86 61.85 2kay h ILE 52 Cb 0.53 2.94 0.00 0.00 -3.07 0.00 0.00 36.82 37.22 2kay h ILE 52 CO 0.00 0.82 -0.07 -0.78 -0.69 0.00 0.00 178.15 177.42 2kay h ASP 53 N 0.08 -0.18 0.86 1.72 3.58 -1.63 0.04 116.42 120.89 2kay h ASP 53 Ca -0.29 -0.29 -0.09 0.00 0.42 0.00 0.00 57.03 56.79 2kay h ASP 53 Cb 2.10 0.05 -0.01 0.00 1.72 0.00 0.00 39.33 43.18 2kay h ASP 53 CO 0.23 0.21 -0.41 -0.78 -2.88 0.00 0.00 179.24 175.61 2kay h ASP 54 N -0.59 0.00 0.13 2.28 3.58 -1.81 -1.60 116.42 118.40 2kay h ASP 54 Ca -0.02 0.00 -0.01 0.00 0.42 0.00 0.00 57.03 57.42 2kay h ASP 54 Cb 0.45 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.50 2kay h ASP 54 CO 0.03 0.41 -0.06 0.25 -2.88 0.00 0.00 179.24 176.99 2kay h LEU 55 N 0.00 -0.15 -0.60 2.28 6.46 -1.67 -0.39 115.31 121.24 2kay h LEU 55 Ca -0.00 -0.01 0.10 0.00 -0.12 0.00 0.00 57.88 57.85 2kay h LEU 55 Cb 0.95 0.04 -0.08 0.00 -0.73 0.00 0.00 40.66 40.84 2kay h LEU 55 CO 0.05 -0.09 0.18 -0.03 -0.62 0.00 0.00 178.44 177.93 2kay h MET 56 N -0.19 0.32 0.00 1.25 4.05 -0.39 -1.17 114.93 118.80 2kay h MET 56 Ca -0.02 -0.02 -0.06 0.00 -0.28 0.00 0.00 59.70 59.33 2kay h MET 56 Cb 0.15 -0.07 -0.01 0.00 -0.80 0.00 0.00 31.60 30.87 2kay h MET 56 CO 0.03 0.21 -0.27 0.87 0.23 0.00 0.00 176.91 177.98 2kay h LYS 57 N 0.33 0.00 0.00 0.39 1.57 -1.14 0.88 116.57 118.60 2kay h LYS 57 Ca 0.31 0.00 -0.11 0.00 -1.87 0.00 0.00 60.65 58.99 2kay h LYS 57 Cb 0.43 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.73 2kay h LYS 57 CO -0.36 0.27 -0.51 1.03 -0.57 0.00 0.00 179.45 179.32 2kay h SER 58 N 0.00 0.00 0.32 0.86 0.87 0.06 -2.84 113.55 112.82 2kay h SER 58 Ca -0.00 0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.54 2kay h SER 58 Cb 0.64 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.61 2kay h SER 58 CO 0.04 0.51 -0.15 -0.07 -0.53 0.00 0.00 176.83 176.62 2kay h LEU 59 N 0.00 -0.36 -5.39 2.23 3.38 -0.74 -3.38 115.31 111.05 2kay h LEU 59 Ca -0.01 -0.06 -0.70 0.00 0.09 0.00 0.00 57.88 57.20 2kay h LEU 59 Cb 0.98 0.09 -0.04 0.00 0.09 0.00 0.00 40.66 41.78 2kay h LEU 59 CO 0.07 0.10 3.19 -0.67 0.09 0.00 0.00 178.44 181.21 2kay n ASP 60 N -5.06 7.96 0.30 -0.43 2.03 0.26 -4.54 116.55 117.07 2kay n ASP 60 Ca -0.06 -2.83 0.15 0.00 0.52 0.00 0.00 54.79 52.56 2kay n ASP 60 Cb 0.21 -1.49 0.74 0.00 -0.72 0.00 0.00 41.12 39.85 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 4.97 0.00 -0.01 -0.67 1.57 -1.69 0.41 116.57 121.14 2kay h LYS 61 Ca 0.77 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.55 2kay h LYS 61 Cb 0.33 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.64 2kay h LYS 61 CO 1.68 0.00 -0.04 0.27 -0.57 0.00 0.00 179.45 180.79 2kay n ASN 62 N -2.95 1.75 -1.56 0.86 6.94 -1.26 -5.04 115.26 114.00 2kay n ASN 62 Ca -0.01 -1.38 -0.13 0.00 -0.02 0.00 0.00 54.58 53.05 2kay n ASN 62 Cb 0.47 0.08 -0.00 0.00 -2.36 0.00 0.00 39.78 37.97 2kay n ASN 62 CO 0.00 0.00 0.00 -0.24 -1.03 0.00 0.00 177.26 175.99 2kay n SER 63 N 0.44 -4.16 -0.04 0.53 2.88 0.13 -4.92 113.62 108.48 2kay n SER 63 Ca 0.06 -0.03 0.12 0.00 -1.33 0.00 0.00 58.87 57.69 2kay n SER 63 Cb 0.25 -3.31 0.27 0.00 -0.75 0.00 0.00 64.21 60.67 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 -0.58 0.60 0.00 -3.46 5.68 -1.26 -4.98 116.55 112.55 2kay n ASP 64 Ca -0.15 -0.37 0.00 0.00 -0.50 0.00 0.00 54.79 53.77 2kay n ASP 64 Cb 0.61 0.24 0.00 0.00 -1.14 0.00 0.00 41.12 40.83 2kay n ASP 64 CO 0.00 0.00 0.00 1.67 -1.33 0.00 0.00 177.20 177.54 2kay n GLN 65 N -1.35 0.00 -4.29 0.11 0.00 -1.26 -5.00 117.38 105.58 2kay n GLN 65 Ca 0.07 0.00 -0.34 0.00 -0.00 0.00 0.00 57.00 56.73 2kay n GLN 65 Cb 0.34 -2.00 -0.09 0.00 0.00 0.00 0.00 30.24 28.49 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 -0.01 2.96 -0.33 3.69 0.41 -1.26 -4.38 118.70 119.78 2kay s GLU 66 Ca 0.00 -0.46 0.04 0.00 -0.41 0.00 0.00 54.97 54.14 2kay s GLU 66 Cb 0.00 -2.79 0.10 0.00 -1.78 0.00 0.00 34.13 29.66 2kay s GLU 66 CO 0.00 0.68 0.03 0.42 -0.49 0.00 0.00 175.26 175.90 2kay s ILE 67 N -0.99 2.22 0.67 -1.63 1.01 -1.25 -4.91 121.20 116.33 2kay s ILE 67 Ca 0.16 -2.25 -0.12 0.00 0.00 0.00 0.00 60.65 58.45 2kay s ILE 67 Cb -0.11 -2.61 -0.00 0.00 0.01 0.00 0.00 42.46 39.74 2kay s ILE 67 CO 0.06 -0.54 1.06 -0.62 0.00 0.00 0.00 174.94 174.90 2kay s ASP 68 N 0.94 5.41 0.49 3.58 -1.08 -1.26 -3.70 116.67 121.05 2kay s ASP 68 Ca 0.09 1.70 0.24 0.00 -0.52 0.00 0.00 52.55 54.05 2kay s ASP 68 Cb -0.19 -2.51 1.26 0.00 -1.46 0.00 0.00 42.92 40.02 2kay s ASP 68 CO -0.08 -1.42 2.01 0.15 0.52 0.00 0.00 175.17 176.35 2kay h PHE 69 N -0.42 0.00 0.08 -5.34 3.04 -1.97 0.40 116.94 112.73 2kay h PHE 69 Ca -0.45 0.00 -0.26 0.00 3.98 0.00 0.00 57.97 61.24 2kay h PHE 69 Cb 1.21 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 39.71 2kay h PHE 69 CO 0.61 0.17 -1.27 0.87 -2.02 0.00 0.00 178.31 176.67 2kay h LYS 70 N 0.00 0.18 0.02 1.11 1.57 -1.99 -0.56 116.57 116.89 2kay h LYS 70 Ca -0.00 -0.30 0.03 0.00 -1.87 0.00 0.00 60.65 58.50 2kay h LYS 70 Cb 0.42 0.11 -0.04 0.00 0.08 0.00 0.00 32.23 32.80 2kay h LYS 70 CO 0.02 1.09 -0.23 0.93 -0.57 0.00 0.00 179.45 180.70 2kay h GLU 71 N 0.05 -0.35 -0.23 3.15 5.08 -1.68 -3.23 114.58 117.36 2kay h GLU 71 Ca -0.13 0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 58.18 2kay h GLU 71 Cb 1.93 0.08 -0.01 0.00 0.50 0.00 0.00 28.75 31.25 2kay h GLU 71 CO 0.17 -0.24 -0.18 -0.92 -1.00 0.00 0.00 179.01 176.84 2kay h TYR 72 N -0.37 0.44 0.00 4.33 3.20 -0.95 -3.20 116.97 120.43 2kay h TYR 72 Ca 0.05 -0.07 -0.00 0.00 3.14 0.00 0.00 58.73 61.85 2kay h TYR 72 Cb 0.44 -0.12 -0.00 0.00 1.54 0.00 0.00 36.73 38.59 2kay h TYR 72 CO -0.26 0.57 -0.00 0.77 -1.64 0.00 0.00 178.16 177.60 2kay h SER 73 N 0.37 0.00 0.01 -2.11 0.02 -1.11 0.45 113.55 111.19 2kay h SER 73 Ca 0.07 0.00 -0.00 0.00 -0.84 0.00 0.00 61.79 61.01 2kay h SER 73 Cb 0.54 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.08 2kay h SER 73 CO 0.04 0.00 -0.00 1.62 -1.14 0.00 0.00 176.83 177.34 2kay h VAL 74 N 0.00 0.70 0.10 2.27 3.04 -1.71 -2.18 116.25 118.47 2kay h VAL 74 Ca -0.00 -0.02 -0.00 0.00 -1.01 0.00 0.00 66.70 65.67 2kay h VAL 74 Cb 0.02 1.01 0.00 0.00 -2.01 0.00 0.00 31.29 30.31 2kay h VAL 74 CO 0.00 0.00 -0.05 0.15 -1.01 0.00 0.00 177.57 176.67 2kay h PHE 75 N 0.00 -0.12 -0.57 3.17 3.57 -1.15 0.05 116.94 121.90 2kay h PHE 75 Ca -0.00 -0.00 0.10 0.00 3.53 0.00 0.00 57.97 61.60 2kay h PHE 75 Cb 0.01 0.04 -0.08 0.00 2.79 0.00 0.00 35.95 38.71 2kay h PHE 75 CO 0.00 0.26 0.13 -0.07 -2.23 0.00 0.00 178.31 176.41 2kay h LEU 76 N -0.53 0.04 0.52 0.59 -0.00 -1.66 -1.30 115.31 112.96 2kay h LEU 76 Ca -0.01 0.10 -0.03 0.00 -0.00 0.00 0.00 57.88 57.94 2kay h LEU 76 Cb 0.44 0.13 0.01 0.00 -0.00 0.00 0.00 40.66 41.23 2kay h LEU 76 CO 0.02 0.04 -0.25 0.74 -0.00 0.00 0.00 178.44 178.99 2kay h THR 77 N 0.27 0.47 -0.38 0.22 2.02 -1.22 -0.59 112.91 113.71 2kay h THR 77 Ca 0.29 -0.11 -0.09 0.00 0.77 0.00 0.00 66.41 67.27 2kay h THR 77 Cb 0.41 0.52 -0.02 0.00 -1.74 0.00 0.00 68.15 67.32 2kay h THR 77 CO -0.36 0.02 -0.14 0.00 0.37 0.00 0.00 175.52 175.41 2kay h MET 78 N -0.77 0.68 -0.50 6.66 -0.00 -0.89 -1.51 114.93 118.60 2kay h MET 78 Ca -0.07 -0.23 -0.09 0.00 -0.00 0.00 0.00 59.70 59.31 2kay h MET 78 Cb 0.57 -0.06 -0.02 0.00 -0.00 0.00 0.00 31.60 32.10 2kay h MET 78 CO 0.12 0.80 -0.03 -0.07 -0.00 0.00 0.00 176.91 177.72 2kay h LEU 79 N 0.62 0.90 -1.01 -0.10 3.38 -1.21 -1.99 115.31 115.89 2kay h LEU 79 Ca 0.10 -0.32 -0.06 0.00 0.09 0.00 0.00 57.88 57.69 2kay h LEU 79 Cb 0.59 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 41.08 2kay h LEU 79 CO 0.04 1.00 0.07 0.00 0.09 0.00 0.00 178.44 179.64 2kay h MET 81 N 0.75 0.67 -0.41 0.00 2.86 -1.16 -2.59 114.93 115.04 2kay h MET 81 Ca 0.16 -0.07 -0.13 0.00 -2.06 0.00 0.00 59.70 57.60 2kay h MET 81 Cb 0.35 -0.14 -0.01 0.00 0.06 0.00 0.00 31.60 31.86 2kay h MET 81 CO 0.01 0.50 -0.25 0.00 1.06 0.00 0.00 176.91 178.23 2kay h ALA 82 N 1.13 0.78 0.00 6.32 0.00 -1.01 -2.78 119.26 123.70 2kay h ALA 82 Ca 0.17 -0.39 -0.05 0.00 0.00 0.00 0.00 54.91 54.64 2kay h ALA 82 Cb 0.02 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.65 2kay h ALA 82 CO -0.03 0.65 -0.22 1.88 0.00 0.00 0.00 179.25 181.53 2kay h TYR 83 N 0.74 0.00 -0.24 0.00 -1.99 -1.21 -2.17 116.97 112.09 2kay h TYR 83 Ca 0.09 0.00 -0.15 0.00 2.00 0.00 0.00 58.73 60.68 2kay h TYR 83 Cb 0.80 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.52 2kay h TYR 83 CO 0.05 0.22 -0.45 -0.97 -0.00 0.00 0.00 178.16 177.00 2kay h ASN 84 N 0.00 0.67 -0.36 3.88 -0.00 -1.18 -2.51 115.58 116.09 2kay h ASN 84 Ca -0.00 -0.32 -0.07 0.00 -0.00 0.00 0.00 56.30 55.90 2kay h ASN 84 Cb 0.47 -0.19 -0.01 0.00 -0.00 0.00 0.00 38.32 38.59 2kay h ASN 84 CO 0.03 1.03 -0.06 -0.78 -0.00 0.00 0.00 177.43 177.64 2kay h ASP 85 N 0.50 0.68 -0.71 1.15 3.58 -1.38 -3.09 116.42 117.15 2kay h ASP 85 Ca 0.03 -0.35 0.12 0.00 0.42 0.00 0.00 57.03 57.25 2kay h ASP 85 Cb 0.98 -0.18 -0.08 0.00 1.72 0.00 0.00 39.33 41.76 2kay h ASP 85 CO 0.09 0.87 0.28 0.15 -2.88 0.00 0.00 179.24 177.75 2kay h PHE 86 N 0.47 0.49 0.00 0.28 3.04 -1.40 -1.53 116.94 118.29 2kay h PHE 86 Ca 0.09 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 62.06 2kay h PHE 86 Cb 0.56 -0.11 -0.00 0.00 2.56 0.00 0.00 35.95 38.96 2kay h PHE 86 CO 0.05 0.10 -0.09 0.35 -2.02 0.00 0.00 178.31 176.69 2kay h PHE 87 N 0.45 0.00 0.00 0.41 3.04 -1.37 -2.13 116.94 117.34 2kay h PHE 87 Ca 0.37 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.32 2kay h PHE 87 Cb 0.51 0.00 0.00 0.00 2.56 0.00 0.00 35.95 39.02 2kay h PHE 87 CO -0.16 0.09 -0.29 -0.07 -2.02 0.00 0.00 178.31 175.87 2kay h LEU 88 N 0.00 0.00 0.00 0.59 3.38 -1.22 -2.98 115.31 115.08 2kay h LEU 88 Ca -0.00 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.95 2kay h LEU 88 Cb 0.20 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.95 2kay h LEU 88 CO 0.01 0.01 -0.53 -0.62 0.09 0.00 0.00 178.44 177.40 2kay n GLU 89 N -2.77 0.02 -0.01 1.13 -0.58 -0.83 -4.07 120.64 113.53 2kay n GLU 89 Ca 0.03 0.00 -0.20 0.00 -0.42 0.00 0.00 57.16 56.58 2kay n GLU 89 Cb 0.51 -1.51 -0.13 0.00 -0.57 0.00 0.00 31.44 29.73 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 0.27 0.00 1.62 1.82 -1.51 -3.42 116.42 115.20 2kay h ASP 90 Ca 0.00 -0.85 -0.23 0.00 -0.39 0.00 0.00 57.03 55.56 2kay h ASP 90 Cb 0.52 -0.09 -0.06 0.00 0.68 0.00 0.00 39.33 40.38 2kay h ASP 90 CO 0.00 1.44 0.07 0.59 -1.61 0.00 0.00 179.24 179.73 2kay n ASN 91 N -4.17 5.35 0.00 2.28 5.03 -1.13 -5.13 115.26 117.49 2kay n ASN 91 Ca -0.21 -2.45 0.16 0.00 0.87 0.00 0.00 54.58 52.95 2kay n ASN 91 Cb 0.77 -1.37 0.92 0.00 -1.02 0.00 0.00 39.78 39.08 2kay n ASN 91 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72