#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 0.66 -3.53 0.03 4.71 -1.26 -4.97 120.64 116.28 2kay n GLU 2 Ca 0.00 0.03 -0.11 0.00 -0.01 0.00 0.00 57.16 57.07 2kay n GLU 2 Cb 0.00 -1.62 -0.03 0.00 -1.01 0.00 0.00 31.44 28.79 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 -2.86 0.01 -1.13 2.62 -4.23 -1.26 -5.00 115.64 103.80 2kay s THR 3 Ca -0.07 -0.27 0.16 0.00 -1.18 0.00 0.00 61.69 60.33 2kay s THR 3 Cb 0.09 -1.19 0.18 0.00 1.34 0.00 0.00 72.50 72.91 2kay s THR 3 CO 0.84 -0.05 1.49 -0.81 -0.54 0.00 0.00 174.62 175.55 2kay n PRO 4 N -0.36 0.07 -0.03 3.99 -0.04 -1.26 -3.74 135.00 133.62 2kay n PRO 4 Ca -0.15 0.20 -0.14 0.00 -0.04 0.00 0.00 63.50 63.37 2kay n PRO 4 Cb 0.64 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 32.50 2kay n PRO 4 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 2kay h LEU 5 N 0.00 0.25 -0.96 1.53 7.12 -1.98 -0.15 115.31 121.12 2kay h LEU 5 Ca 0.00 -0.65 0.10 0.00 0.13 0.00 0.00 57.88 57.46 2kay h LEU 5 Cb 0.23 -0.07 -0.08 0.00 -0.53 0.00 0.00 40.66 40.21 2kay h LEU 5 CO 0.00 0.86 0.60 -0.33 -0.13 0.00 0.00 178.44 179.44 2kay h GLU 6 N -0.35 0.96 0.00 1.25 4.39 -1.97 0.63 114.58 119.49 2kay h GLU 6 Ca -0.01 -0.06 -0.07 0.00 0.34 0.00 0.00 59.36 59.56 2kay h GLU 6 Cb 0.86 -0.22 -0.01 0.00 -0.10 0.00 0.00 28.75 29.28 2kay h GLU 6 CO 0.04 0.63 -0.32 0.87 -1.16 0.00 0.00 179.01 179.07 2kay h LYS 7 N 0.99 0.00 0.02 2.33 1.57 -1.63 -0.77 116.57 119.07 2kay h LYS 7 Ca 0.46 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 59.24 2kay h LYS 7 Cb 0.39 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.70 2kay h LYS 7 CO -0.24 0.32 -0.01 0.00 -0.57 0.00 0.00 179.45 178.95 2kay h ALA 8 N 1.68 -0.03 -0.15 3.86 0.00 0.38 -1.21 119.26 123.79 2kay h ALA 8 Ca -0.00 -0.33 0.04 0.00 0.00 0.00 0.00 54.91 54.61 2kay h ALA 8 Cb 0.64 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.40 2kay h ALA 8 CO 0.04 -0.17 -0.08 -0.07 0.00 0.00 0.00 179.25 178.98 2kay h LEU 9 N -0.72 -0.25 -0.66 0.00 3.38 -0.92 0.30 115.31 116.44 2kay h LEU 9 Ca -0.00 0.06 -0.09 0.00 0.09 0.00 0.00 57.88 57.94 2kay h LEU 9 Cb 0.67 0.14 -0.02 0.00 0.09 0.00 0.00 40.66 41.54 2kay h LEU 9 CO 0.00 -0.10 0.02 0.71 0.09 0.00 0.00 178.44 179.16 2kay h THR 10 N -0.07 1.26 -0.50 0.22 1.35 -1.24 -0.16 112.91 113.78 2kay h THR 10 Ca 0.08 -1.12 0.04 0.00 -0.55 0.00 0.00 66.41 64.86 2kay h THR 10 Cb 0.19 0.76 -0.04 0.00 -1.73 0.00 0.00 68.15 67.33 2kay h THR 10 CO -0.19 0.41 0.26 0.74 -0.25 0.00 0.00 175.52 176.49 2kay h THR 11 N 0.98 0.97 -0.28 6.82 2.02 -0.85 -0.22 112.91 122.34 2kay h THR 11 Ca 0.18 -0.18 -0.05 0.00 0.77 0.00 0.00 66.41 67.13 2kay h THR 11 Cb 0.53 0.42 -0.01 0.00 -1.74 0.00 0.00 68.15 67.35 2kay h THR 11 CO 0.03 0.09 -0.03 -0.03 0.37 0.00 0.00 175.52 175.95 2kay h MET 12 N 0.51 0.52 -0.84 6.66 -1.53 -0.52 -0.96 114.93 118.77 2kay h MET 12 Ca 0.22 -0.18 0.01 0.00 -3.44 0.00 0.00 59.70 56.30 2kay h MET 12 Cb 0.11 -0.04 -0.04 0.00 -0.55 0.00 0.00 31.60 31.08 2kay h MET 12 CO -0.14 0.70 0.55 0.28 0.14 0.00 0.00 176.91 178.44 2kay h VAL 13 N 0.29 1.22 0.19 -5.77 2.07 -0.95 -0.46 116.25 112.84 2kay h VAL 13 Ca 0.08 -0.41 -0.01 0.00 0.82 0.00 0.00 66.70 67.18 2kay h VAL 13 Cb 0.49 -0.01 0.00 0.00 -1.52 0.00 0.00 31.29 30.25 2kay h VAL 13 CO 0.02 0.21 -0.09 0.74 0.02 0.00 0.00 177.57 178.47 2kay h THR 14 N 1.14 0.84 -0.84 2.57 2.02 -0.70 -1.42 112.91 116.53 2kay h THR 14 Ca 0.31 -0.15 0.11 0.00 0.77 0.00 0.00 66.41 67.45 2kay h THR 14 Cb -0.12 0.93 -0.06 0.00 -1.74 0.00 0.00 68.15 67.16 2kay h THR 14 CO -0.07 0.03 0.54 0.71 0.37 0.00 0.00 175.52 177.11 2kay h THR 15 N -0.33 0.91 -0.57 3.16 1.35 -1.12 -2.48 112.91 113.84 2kay h THR 15 Ca -0.03 -0.25 -0.06 0.00 -0.55 0.00 0.00 66.41 65.53 2kay h THR 15 Cb 0.26 0.11 -0.03 0.00 -1.73 0.00 0.00 68.15 66.77 2kay h THR 15 CO 0.04 0.13 0.13 0.15 -0.25 0.00 0.00 175.52 175.72 2kay h PHE 16 N 0.73 0.91 0.02 4.73 3.57 -0.07 -0.28 116.94 126.56 2kay h PHE 16 Ca 0.40 -0.09 -0.00 0.00 3.53 0.00 0.00 57.97 61.80 2kay h PHE 16 Cb 0.53 -0.26 0.00 0.00 2.79 0.00 0.00 35.95 39.01 2kay h PHE 16 CO -0.00 0.77 -0.01 0.45 -2.23 0.00 0.00 178.31 177.28 2kay h HIS 17 N 0.85 -0.03 -0.83 0.41 3.86 -0.88 0.62 115.15 119.15 2kay h HIS 17 Ca 0.18 -0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.39 2kay h HIS 17 Cb 0.32 0.01 -0.04 0.00 1.06 0.00 0.00 27.41 28.76 2kay h HIS 17 CO 0.02 0.09 0.50 -0.22 0.86 0.00 0.00 177.93 179.19 2kay h LYS 18 N -0.15 1.13 0.03 2.45 3.11 -0.98 -0.06 116.57 122.10 2kay h LYS 18 Ca -0.00 -0.10 -0.17 0.00 -2.81 0.00 0.00 60.65 57.57 2kay h LYS 18 Cb 0.14 -0.24 0.02 0.00 -1.00 0.00 0.00 32.23 31.14 2kay h LYS 18 CO 0.01 0.79 -0.69 1.88 -2.81 0.00 0.00 179.45 178.62 2kay h TYR 19 N 1.15 0.64 -0.64 1.91 0.05 -1.12 -3.30 116.97 115.66 2kay h TYR 19 Ca 0.30 -0.37 -0.06 0.00 0.05 0.00 0.00 58.73 58.65 2kay h TYR 19 Cb -0.05 -0.07 -0.03 0.00 1.01 0.00 0.00 36.73 37.59 2kay h TYR 19 CO 0.00 1.20 0.14 1.03 -1.05 0.00 0.00 178.16 179.49 2kay h SER 20 N -0.10 0.95 -0.11 3.88 0.87 -0.44 -3.02 113.55 115.59 2kay h SER 20 Ca -0.09 -0.20 0.00 0.00 -1.23 0.00 0.00 61.79 60.27 2kay h SER 20 Cb 1.41 -0.25 0.00 0.00 -0.44 0.00 0.00 62.40 63.12 2kay h SER 20 CO 0.13 0.93 0.00 0.61 -0.53 0.00 0.00 176.83 177.98 2kay n GLY 21 N -0.72 -0.07 0.30 5.77 0.00 -0.07 -4.30 105.19 106.10 2kay n GLY 21 Ca 0.05 -0.35 0.08 0.00 0.00 0.00 0.00 46.02 45.79 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 1.69 0.50 0.00 1.61 2.47 -1.61 -3.48 114.38 115.56 2kay h ARG 22 Ca 0.00 -0.03 0.00 0.00 -1.26 0.00 0.00 59.98 58.69 2kay h ARG 22 Cb 0.37 -0.11 0.00 0.00 -1.65 0.00 0.00 29.97 28.58 2kay h ARG 22 CO 0.00 0.33 0.00 -0.85 0.56 0.00 0.00 179.97 180.01 2kay n GLU 23 N -4.95 0.00 0.00 0.04 0.28 -1.26 -5.12 120.64 109.62 2kay n GLU 23 Ca 0.17 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.17 2kay n GLU 23 Cb 0.47 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.34 2kay n GLU 23 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 2kay n GLY 24 N 0.00 0.00 1.36 -1.84 0.00 -1.26 -4.59 105.19 98.85 2kay n GLY 24 Ca 0.00 0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.18 2kay n GLY 24 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2kay n SER 25 N 0.00 -7.27 -3.87 1.61 2.88 -1.26 -4.07 113.62 101.63 2kay n SER 25 Ca 0.00 1.19 -0.16 0.00 -1.33 0.00 0.00 58.87 58.57 2kay n SER 25 Cb 0.00 -4.56 -0.15 0.00 -0.75 0.00 0.00 64.21 58.74 2kay n SER 25 CO 0.00 0.00 0.00 -0.54 -1.23 0.00 0.00 175.04 173.27 2kay s LYS 26 N -4.05 0.28 0.00 -1.46 1.02 -1.26 -4.48 119.74 109.80 2kay s LYS 26 Ca 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 55.97 55.97 2kay s LYS 26 Cb 0.00 -0.37 0.00 0.00 -0.52 0.00 0.00 37.83 36.94 2kay s LYS 26 CO 0.00 -0.04 0.00 1.28 -0.92 0.00 0.00 175.35 175.67 2kay n LEU 27 N 3.59 0.00 -4.16 3.17 4.77 -1.26 -5.06 117.00 118.05 2kay n LEU 27 Ca -0.20 0.00 -0.16 0.00 -0.03 0.00 0.00 56.01 55.62 2kay n LEU 27 Cb 0.54 0.00 -0.11 0.00 -2.33 0.00 0.00 43.42 41.52 2kay n LEU 27 CO 0.24 0.00 -0.43 0.42 -1.33 0.00 0.00 177.39 176.29 2kay s THR 28 N -2.42 0.95 -0.45 -5.08 -4.23 -1.26 -3.52 115.64 99.63 2kay s THR 28 Ca 0.00 -1.40 -0.11 0.00 -1.18 0.00 0.00 61.69 58.99 2kay s THR 28 Cb 0.00 -1.11 0.09 0.00 1.34 0.00 0.00 72.50 72.82 2kay s THR 28 CO 0.00 -0.39 0.33 -0.76 -0.54 0.00 0.00 174.62 173.26 2kay s LEU 29 N -2.00 5.45 0.53 4.79 1.43 -0.10 -4.38 118.68 124.40 2kay s LEU 29 Ca -0.00 -1.56 -0.19 0.00 -1.03 0.00 0.00 54.13 51.34 2kay s LEU 29 Cb -0.07 -2.06 -0.07 0.00 0.03 0.00 0.00 46.19 44.03 2kay s LEU 29 CO 0.01 -0.62 1.07 -0.55 0.23 0.00 0.00 176.35 176.50 2kay s SER 30 N 2.46 6.00 0.32 2.29 0.15 -1.26 -1.76 113.70 121.89 2kay s SER 30 Ca 0.04 2.00 0.05 0.00 0.70 0.00 0.00 55.95 58.74 2kay s SER 30 Cb -0.24 -2.56 0.85 0.00 -1.71 0.00 0.00 66.02 62.35 2kay s SER 30 CO 0.03 -1.02 1.58 -0.09 1.20 0.00 0.00 173.24 174.93 2kay h ARG 31 N 1.21 0.02 -0.06 5.44 2.43 -1.96 0.35 114.38 121.80 2kay h ARG 31 Ca -0.49 -0.00 -0.11 0.00 -0.81 0.00 0.00 59.98 58.57 2kay h ARG 31 Cb 1.24 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.77 2kay h ARG 31 CO 0.58 0.01 -0.45 1.57 -1.51 0.00 0.00 179.97 180.17 2kay h LYS 32 N 0.02 0.14 -0.14 0.20 -0.00 -1.95 -0.93 116.57 113.91 2kay h LYS 32 Ca 0.64 -0.07 -0.04 0.00 -0.00 0.00 0.00 60.65 61.18 2kay h LYS 32 Cb 1.40 0.00 -0.00 0.00 -0.00 0.00 0.00 32.23 33.62 2kay h LYS 32 CO -0.88 0.57 -0.07 0.93 -0.00 0.00 0.00 179.45 180.00 2kay h GLU 33 N 0.11 0.29 -0.80 0.07 5.08 -0.67 -1.92 114.58 116.75 2kay h GLU 33 Ca 0.01 -0.13 0.01 0.00 -1.00 0.00 0.00 59.36 58.25 2kay h GLU 33 Cb 0.85 -0.01 -0.04 0.00 0.50 0.00 0.00 28.75 30.05 2kay h GLU 33 CO 0.07 0.63 0.53 1.25 -1.00 0.00 0.00 179.01 180.48 2kay h LEU 34 N -0.05 0.90 -0.35 1.33 5.85 -1.22 -1.43 115.31 120.34 2kay h LEU 34 Ca 0.03 -0.02 -0.10 0.00 0.84 0.00 0.00 57.88 58.63 2kay h LEU 34 Cb 0.55 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.34 2kay h LEU 34 CO 0.02 0.65 -0.17 0.50 -0.34 0.00 0.00 178.44 179.10 2kay h LYS 35 N 1.06 0.74 -0.78 1.25 3.64 -1.11 0.28 116.57 121.67 2kay h LYS 35 Ca 0.30 -0.32 0.15 0.00 -1.27 0.00 0.00 60.65 59.50 2kay h LYS 35 Cb -0.10 -0.02 -0.10 0.00 -0.41 0.00 0.00 32.23 31.60 2kay h LYS 35 CO -0.07 0.93 0.32 1.49 -2.27 0.00 0.00 179.45 179.86 2kay h GLU 36 N 0.53 0.45 0.50 1.90 4.81 -1.04 -1.60 114.58 120.13 2kay h GLU 36 Ca 0.08 -0.03 -0.02 0.00 -0.13 0.00 0.00 59.36 59.26 2kay h GLU 36 Cb 0.71 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.99 2kay h GLU 36 CO 0.05 0.30 -0.24 1.25 -0.73 0.00 0.00 179.01 179.64 2kay h LEU 37 N 0.46 -0.57 -0.15 1.64 6.46 -0.56 -2.71 115.31 119.88 2kay h LEU 37 Ca 0.43 0.02 0.03 0.00 -0.12 0.00 0.00 57.88 58.24 2kay h LEU 37 Cb 0.67 0.15 -0.03 0.00 -0.73 0.00 0.00 40.66 40.71 2kay h LEU 37 CO -0.41 -0.36 -0.04 0.40 -0.62 0.00 0.00 178.44 177.41 2kay h ILE 38 N -0.77 0.84 0.00 4.05 2.04 -0.99 0.14 117.51 122.82 2kay h ILE 38 Ca -0.07 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.79 2kay h ILE 38 Cb 0.52 0.84 0.00 0.00 -0.74 0.00 0.00 36.82 37.44 2kay h ILE 38 CO 0.11 0.00 0.00 1.17 0.00 0.00 0.00 178.15 179.43 2kay n LYS 39 N -5.18 0.12 -0.07 2.37 4.81 -0.60 -0.16 118.16 119.45 2kay n LYS 39 Ca -0.04 0.45 -0.12 0.00 -0.87 0.00 0.00 58.31 57.73 2kay n LYS 39 Cb 0.11 -1.77 -0.14 0.00 0.02 0.00 0.00 35.03 33.24 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 -2.00 0.67 -0.01 1.64 5.02 -0.63 -4.19 118.16 118.67 2kay n LYS 40 Ca 0.01 0.14 -0.18 0.00 -2.02 0.00 0.00 58.31 56.27 2kay n LYS 40 Cb 0.14 -1.63 -0.14 0.00 -0.02 0.00 0.00 35.03 33.39 2kay n LYS 40 CO 0.00 0.00 0.00 1.49 -0.52 0.00 0.00 177.40 178.37 2kay h GLU 41 N 0.01 0.17 -1.87 1.97 4.81 0.14 -3.44 114.58 116.37 2kay h GLU 41 Ca -0.46 -0.29 -0.42 0.00 -0.13 0.00 0.00 59.36 58.06 2kay h GLU 41 Cb 2.10 0.11 -0.30 0.00 0.63 0.00 0.00 28.75 31.28 2kay h GLU 41 CO 0.03 1.14 -0.79 -0.51 -0.73 0.00 0.00 179.01 178.15 2kay s LEU 42 N -7.99 0.31 -0.22 1.64 1.43 0.77 -4.98 118.68 109.65 2kay s LEU 42 Ca -0.17 -2.50 -0.19 0.00 -1.03 0.00 0.00 54.13 50.24 2kay s LEU 42 Cb -0.00 0.44 -0.16 0.00 0.03 0.00 0.00 46.19 46.50 2kay s LEU 42 CO 0.76 -0.14 0.07 0.00 0.23 0.00 0.00 176.35 177.28 2kay n LEU 44 N -4.42 0.00 -1.12 0.00 4.32 -1.26 -1.15 117.00 113.37 2kay n LEU 44 Ca -0.34 0.00 0.09 0.00 -0.02 0.00 0.00 56.01 55.74 2kay n LEU 44 Cb 0.68 0.00 0.26 0.00 -1.62 0.00 0.00 43.42 42.74 2kay n LEU 44 CO 0.15 0.00 0.72 0.61 -1.22 0.00 0.00 177.39 177.65 2kay n GLY 45 N 0.00 1.81 0.45 -0.72 0.00 -1.26 -4.78 105.19 100.69 2kay n GLY 45 Ca 0.00 -0.64 -0.12 0.00 0.00 0.00 0.00 46.02 45.26 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 1.16 0.35 -2.39 1.61 2.13 -0.65 -4.87 120.64 117.97 2kay n GLU 46 Ca 0.20 0.15 -0.37 0.00 0.66 0.00 0.00 57.16 57.80 2kay n GLU 46 Cb 0.53 -1.11 -0.03 0.00 0.27 0.00 0.00 31.44 31.10 2kay n GLU 46 CO 0.00 0.00 0.00 1.41 -0.41 0.00 0.00 177.13 178.13 2kay s MET 47 N -2.46 3.29 0.61 5.31 1.75 -0.30 -4.97 119.30 122.53 2kay s MET 47 Ca -0.21 -1.02 -0.05 0.00 -1.25 0.00 0.00 55.69 53.16 2kay s MET 47 Cb 0.06 -5.30 0.03 0.00 2.84 0.00 0.00 34.83 32.46 2kay s MET 47 CO 0.29 -2.65 0.91 0.15 -0.65 0.00 0.00 175.02 173.07 2kay s LYS 48 N 5.52 2.66 0.18 4.11 1.02 -1.26 -4.83 119.74 127.13 2kay s LYS 48 Ca 0.55 -0.19 -0.20 0.00 0.02 0.00 0.00 55.97 56.15 2kay s LYS 48 Cb -0.01 -2.28 0.12 0.00 -0.52 0.00 0.00 37.83 35.14 2kay s LYS 48 CO -0.04 -0.85 1.60 0.93 -0.92 0.00 0.00 175.35 176.08 2kay h GLU 49 N -0.25 -0.16 0.00 1.68 4.39 -2.00 -0.87 114.58 117.36 2kay h GLU 49 Ca -0.45 0.01 -0.10 0.00 0.34 0.00 0.00 59.36 59.17 2kay h GLU 49 Cb 1.28 0.04 -0.01 0.00 -0.10 0.00 0.00 28.75 29.95 2kay h GLU 49 CO 0.59 -0.11 -0.46 0.77 -1.16 0.00 0.00 179.01 178.65 2kay h SER 50 N -0.17 0.00 0.58 1.42 0.02 -1.98 -2.32 113.55 111.10 2kay h SER 50 Ca 0.22 0.00 -0.12 0.00 -0.84 0.00 0.00 61.79 61.05 2kay h SER 50 Cb 0.52 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.04 2kay h SER 50 CO -0.59 0.46 -0.55 0.28 -1.14 0.00 0.00 176.83 175.29 2kay h SER 51 N 0.00 0.00 -0.10 3.07 0.02 -1.59 -0.24 113.55 114.71 2kay h SER 51 Ca -0.00 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.91 2kay h SER 51 Cb 1.05 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.59 2kay h SER 51 CO 0.06 0.55 -0.06 0.40 -1.14 0.00 0.00 176.83 176.64 2kay h ILE 52 N 0.00 1.33 -0.03 3.27 2.04 -1.12 -1.80 117.51 121.20 2kay h ILE 52 Ca -0.01 -1.10 -0.12 0.00 1.00 0.00 0.00 64.86 64.63 2kay h ILE 52 Cb 0.99 1.84 -0.02 0.00 -0.74 0.00 0.00 36.82 38.89 2kay h ILE 52 CO 0.07 0.31 -0.55 0.44 0.00 0.00 0.00 178.15 178.42 2kay h ASP 53 N -0.14 0.09 0.06 1.72 3.32 -1.26 0.14 116.42 120.34 2kay h ASP 53 Ca 0.02 -0.05 -0.21 0.00 0.02 0.00 0.00 57.03 56.81 2kay h ASP 53 Cb 0.52 -0.03 0.01 0.00 0.22 0.00 0.00 39.33 40.05 2kay h ASP 53 CO 0.02 0.62 -0.80 -0.78 -1.72 0.00 0.00 179.24 176.58 2kay h ASP 54 N 0.06 0.74 -0.93 6.45 1.82 -1.14 -2.76 116.42 120.67 2kay h ASP 54 Ca -0.00 -0.50 -0.00 0.00 -0.39 0.00 0.00 57.03 56.13 2kay h ASP 54 Cb 0.99 -0.22 -0.04 0.00 0.68 0.00 0.00 39.33 40.74 2kay h ASP 54 CO 0.08 1.28 0.56 0.25 -1.61 0.00 0.00 179.24 179.80 2kay h LEU 55 N 0.40 1.11 -0.00 2.28 5.85 -1.13 -1.93 115.31 121.89 2kay h LEU 55 Ca -0.05 -0.07 0.02 0.00 0.84 0.00 0.00 57.88 58.62 2kay h LEU 55 Cb 1.41 -0.28 -0.02 0.00 0.37 0.00 0.00 40.66 42.14 2kay h LEU 55 CO 0.15 0.85 -0.10 -0.03 -0.34 0.00 0.00 178.44 178.97 2kay h MET 56 N 1.28 -0.17 -0.94 1.25 4.05 -0.68 0.25 114.93 119.96 2kay h MET 56 Ca 0.33 0.01 0.27 0.00 -0.28 0.00 0.00 59.70 60.03 2kay h MET 56 Cb -0.06 0.04 -0.04 0.00 -0.80 0.00 0.00 31.60 30.74 2kay h MET 56 CO -0.06 -0.12 0.67 -0.22 0.23 0.00 0.00 176.91 177.41 2kay h LYS 57 N -0.18 0.03 0.04 0.39 3.64 -1.35 -1.14 116.57 118.01 2kay h LYS 57 Ca 0.04 -0.00 -0.28 0.00 -1.27 0.00 0.00 60.65 59.14 2kay h LYS 57 Cb 0.23 -0.01 -0.03 0.00 -0.41 0.00 0.00 32.23 32.01 2kay h LYS 57 CO -0.11 0.02 -1.46 1.03 -2.27 0.00 0.00 179.45 176.66 2kay h SER 58 N 0.03 0.15 -0.46 4.20 0.87 -0.12 -3.33 113.55 114.88 2kay h SER 58 Ca 0.45 -0.22 -0.10 0.00 -1.23 0.00 0.00 61.79 60.69 2kay h SER 58 Cb 1.75 -0.05 -0.01 0.00 -0.44 0.00 0.00 62.40 63.65 2kay h SER 58 CO -0.02 1.19 -0.10 -0.07 -0.53 0.00 0.00 176.83 177.30 2kay h LEU 59 N 0.03 0.89 -7.64 2.23 3.38 0.28 -3.41 115.31 111.06 2kay h LEU 59 Ca -0.20 -0.35 -0.77 0.00 0.09 0.00 0.00 57.88 56.65 2kay h LEU 59 Cb 1.95 -0.24 -0.22 0.00 0.09 0.00 0.00 40.66 42.23 2kay h LEU 59 CO 0.12 1.04 0.94 -0.62 0.09 0.00 0.00 178.44 180.01 2kay s ASP 60 N -6.49 7.20 0.65 -0.43 2.15 -0.52 -4.82 116.67 114.41 2kay s ASP 60 Ca -0.12 -3.29 0.38 0.00 0.43 0.00 0.00 52.55 49.95 2kay s ASP 60 Cb 0.11 -2.31 2.14 0.00 -0.30 0.00 0.00 42.92 42.56 2kay s ASP 60 CO 0.84 -0.53 2.27 0.11 -0.17 0.00 0.00 175.17 177.69 2kay h LYS 61 N 6.90 0.00 -0.01 4.34 6.56 -1.81 -1.36 116.57 131.19 2kay h LYS 61 Ca 0.25 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.84 2kay h LYS 61 Cb 0.87 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.53 2kay h LYS 61 CO 1.14 0.00 -0.38 0.27 -2.06 0.00 0.00 179.45 178.42 2kay n ASN 62 N -3.28 1.38 -2.55 0.86 6.94 -1.26 -5.02 115.26 112.33 2kay n ASN 62 Ca -0.02 -1.19 -0.20 0.00 -0.02 0.00 0.00 54.58 53.15 2kay n ASN 62 Cb 0.14 0.57 -0.00 0.00 -2.36 0.00 0.00 39.78 38.13 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 -0.38 -5.67 0.13 0.53 2.88 -0.51 -4.90 113.62 105.70 2kay n SER 63 Ca 0.06 -0.05 0.12 0.00 -1.33 0.00 0.00 58.87 57.66 2kay n SER 63 Cb 0.30 -4.70 0.49 0.00 -0.75 0.00 0.00 64.21 59.55 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 -2.10 0.66 0.00 -3.46 5.68 -1.26 -4.89 116.55 111.18 2kay n ASP 64 Ca -0.20 0.67 0.00 0.00 -0.50 0.00 0.00 54.79 54.75 2kay n ASP 64 Cb 0.66 -0.81 0.00 0.00 -1.14 0.00 0.00 41.12 39.84 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 -2.24 -1.02 -3.93 0.11 0.00 -1.26 -4.99 117.38 104.05 2kay n GLN 65 Ca 0.02 0.25 -0.35 0.00 -0.00 0.00 0.00 57.00 56.93 2kay n GLN 65 Cb 0.22 -4.12 -0.14 0.00 0.00 0.00 0.00 30.24 26.20 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 -1.11 3.35 -0.61 3.69 0.41 -1.26 -3.73 118.70 119.44 2kay s GLU 66 Ca 0.00 -0.64 -0.21 0.00 -0.41 0.00 0.00 54.97 53.71 2kay s GLU 66 Cb 0.00 -2.97 0.07 0.00 -1.78 0.00 0.00 34.13 29.45 2kay s GLU 66 CO 0.00 -0.19 0.86 0.42 -0.49 0.00 0.00 175.26 175.86 2kay s ILE 67 N 1.45 4.52 0.78 -1.63 -1.09 -0.72 -4.92 121.20 119.58 2kay s ILE 67 Ca 0.06 -0.46 -0.16 0.00 -2.23 0.00 0.00 60.65 57.86 2kay s ILE 67 Cb -0.14 -4.58 -0.06 0.00 -1.58 0.00 0.00 42.46 36.11 2kay s ILE 67 CO -0.04 -1.26 0.22 0.47 -1.23 0.00 0.00 174.94 173.10 2kay n ASP 68 N 7.17 -2.41 -0.31 3.58 8.00 -1.26 -0.92 116.55 130.39 2kay n ASP 68 Ca -0.05 0.49 0.09 0.00 0.71 0.00 0.00 54.79 56.03 2kay n ASP 68 Cb 0.45 -1.10 0.26 0.00 -0.02 0.00 0.00 41.12 40.71 2kay n ASP 68 CO 0.00 0.00 0.00 0.15 -0.39 0.00 0.00 177.20 176.96 2kay h PHE 69 N -0.65 0.84 0.00 1.24 3.04 -1.97 0.60 116.94 120.04 2kay h PHE 69 Ca -0.44 0.04 -0.01 0.00 3.98 0.00 0.00 57.97 61.53 2kay h PHE 69 Cb 1.34 -0.24 -0.00 0.00 2.56 0.00 0.00 35.95 39.61 2kay h PHE 69 CO 0.32 0.17 -0.04 1.57 -2.02 0.00 0.00 178.31 178.31 2kay h LYS 70 N 0.64 0.00 0.02 1.11 2.10 -1.93 0.81 116.57 119.33 2kay h LYS 70 Ca 0.51 0.00 -0.15 0.00 -2.00 0.00 0.00 60.65 59.00 2kay h LYS 70 Cb 0.77 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 32.08 2kay h LYS 70 CO -0.39 0.04 -0.82 0.93 -2.00 0.00 0.00 179.45 177.21 2kay h GLU 71 N 0.00 0.05 -0.64 0.07 5.08 -1.63 -3.37 114.58 114.15 2kay h GLU 71 Ca -0.00 -0.08 0.11 0.00 -1.00 0.00 0.00 59.36 58.39 2kay h GLU 71 Cb 0.37 0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.61 2kay h GLU 71 CO 0.00 1.04 0.43 -0.92 -1.00 0.00 0.00 179.01 178.56 2kay h TYR 72 N -0.86 0.45 -0.10 4.33 3.20 -0.74 0.15 116.97 123.40 2kay h TYR 72 Ca -0.21 0.01 0.03 0.00 3.14 0.00 0.00 58.73 61.70 2kay h TYR 72 Cb 1.28 -0.14 -0.00 0.00 1.54 0.00 0.00 36.73 39.40 2kay h TYR 72 CO 0.17 0.20 0.07 1.03 -1.64 0.00 0.00 178.16 178.00 2kay h SER 73 N 0.41 0.00 -0.14 -2.11 0.87 -1.00 -1.65 113.55 109.93 2kay h SER 73 Ca 0.30 0.00 -0.14 0.00 -1.23 0.00 0.00 61.79 60.72 2kay h SER 73 Cb 0.61 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.56 2kay h SER 73 CO -0.09 0.00 -0.38 0.58 -0.53 0.00 0.00 176.83 176.42 2kay h VAL 74 N 0.00 1.29 0.15 2.23 2.07 -0.85 0.67 116.25 121.80 2kay h VAL 74 Ca 0.05 -1.54 -0.01 0.00 0.82 0.00 0.00 66.70 66.02 2kay h VAL 74 Cb 0.19 1.48 0.00 0.00 -1.52 0.00 0.00 31.29 31.44 2kay h VAL 74 CO -0.00 0.49 -0.07 0.15 0.02 0.00 0.00 177.57 178.16 2kay h PHE 75 N 0.55 -0.18 -0.50 1.57 3.57 -1.46 -1.70 116.94 118.78 2kay h PHE 75 Ca 0.05 -0.00 0.06 0.00 3.53 0.00 0.00 57.97 61.60 2kay h PHE 75 Cb 0.90 0.06 -0.03 0.00 2.79 0.00 0.00 35.95 39.67 2kay h PHE 75 CO 0.04 0.02 0.34 -0.07 -2.23 0.00 0.00 178.31 176.41 2kay h LEU 76 N -0.36 0.41 0.42 0.59 3.38 -1.16 -1.00 115.31 117.59 2kay h LEU 76 Ca -0.02 -0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.93 2kay h LEU 76 Cb 0.29 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 40.95 2kay h LEU 76 CO 0.03 0.27 -0.20 0.74 0.09 0.00 0.00 178.44 179.37 2kay h THR 77 N 0.47 0.58 -0.61 0.22 2.02 -0.77 -1.19 112.91 113.62 2kay h THR 77 Ca 0.22 -0.21 0.10 0.00 0.77 0.00 0.00 66.41 67.29 2kay h THR 77 Cb 0.27 0.68 -0.08 0.00 -1.74 0.00 0.00 68.15 67.28 2kay h THR 77 CO -0.06 0.04 0.20 0.24 0.37 0.00 0.00 175.52 176.31 2kay h MET 78 N -0.69 0.35 -0.07 6.66 2.86 -0.45 -0.19 114.93 123.41 2kay h MET 78 Ca -0.06 -0.02 -0.01 0.00 -2.06 0.00 0.00 59.70 57.55 2kay h MET 78 Cb 0.50 -0.08 -0.00 0.00 0.06 0.00 0.00 31.60 32.08 2kay h MET 78 CO 0.10 0.23 -0.01 -0.07 1.06 0.00 0.00 176.91 178.22 2kay h LEU 79 N 0.36 0.12 -1.00 1.22 3.38 -1.22 -1.51 115.31 116.66 2kay h LEU 79 Ca 0.31 -0.34 -0.09 0.00 0.09 0.00 0.00 57.88 57.85 2kay h LEU 79 Cb 0.41 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.11 2kay h LEU 79 CO -0.33 0.43 -0.22 0.00 0.09 0.00 0.00 178.44 178.42 2kay h MET 81 N 0.42 1.05 -0.28 0.00 2.86 -1.05 -3.08 114.93 114.84 2kay h MET 81 Ca 0.07 -0.25 -0.08 0.00 -2.06 0.00 0.00 59.70 57.37 2kay h MET 81 Cb 0.61 -0.14 -0.02 0.00 0.06 0.00 0.00 31.60 32.12 2kay h MET 81 CO 0.04 0.94 -0.17 0.00 1.06 0.00 0.00 176.91 178.78 2kay h ALA 82 N 1.15 1.17 0.00 6.32 0.00 -0.55 -1.99 119.26 125.36 2kay h ALA 82 Ca 0.20 -0.30 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 2kay h ALA 82 Cb 0.38 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.04 2kay h ALA 82 CO 0.01 0.53 -0.05 1.88 0.00 0.00 0.00 179.25 181.61 2kay h TYR 83 N 0.46 0.00 -0.56 0.00 0.05 -1.24 -1.69 116.97 113.99 2kay h TYR 83 Ca 0.08 0.00 -0.10 0.00 0.05 0.00 0.00 58.73 58.76 2kay h TYR 83 Cb 0.57 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 38.29 2kay h TYR 83 CO 0.02 0.05 -0.05 -0.97 -1.05 0.00 0.00 178.16 176.17 2kay h ASN 84 N 0.00 1.01 -0.21 3.88 -0.00 -1.29 -2.20 115.58 116.78 2kay h ASN 84 Ca -0.00 -0.33 -0.19 0.00 -0.00 0.00 0.00 56.30 55.79 2kay h ASN 84 Cb 0.21 -0.27 0.00 0.00 -0.00 0.00 0.00 38.32 38.26 2kay h ASN 84 CO 0.01 1.10 -0.58 -0.78 -0.00 0.00 0.00 177.43 177.17 2kay h ASP 85 N 0.91 0.91 -0.78 1.15 3.58 -1.40 -2.84 116.42 117.94 2kay h ASP 85 Ca 0.15 -0.50 0.12 0.00 0.42 0.00 0.00 57.03 57.22 2kay h ASP 85 Cb 0.60 -0.26 -0.08 0.00 1.72 0.00 0.00 39.33 41.31 2kay h ASP 85 CO 0.04 1.29 0.39 0.15 -2.88 0.00 0.00 179.24 178.23 2kay h PHE 86 N 0.61 0.69 0.00 0.28 3.04 -1.35 -1.58 116.94 118.63 2kay h PHE 86 Ca 0.00 0.03 -0.06 0.00 3.98 0.00 0.00 57.97 61.93 2kay h PHE 86 Cb 1.18 -0.19 -0.01 0.00 2.56 0.00 0.00 35.95 39.50 2kay h PHE 86 CO 0.07 0.19 -0.29 0.35 -2.02 0.00 0.00 178.31 176.61 2kay h PHE 87 N 0.60 0.00 0.00 0.41 3.57 -1.25 -2.38 116.94 117.88 2kay h PHE 87 Ca 0.41 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.91 2kay h PHE 87 Cb 0.52 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.26 2kay h PHE 87 CO -0.11 0.29 0.00 -0.07 -2.23 0.00 0.00 178.31 176.19 2kay h LEU 88 N 0.00 0.00 -0.75 0.59 3.38 -1.05 -2.84 115.31 114.64 2kay h LEU 88 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 2kay h LEU 88 Cb 0.61 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.36 2kay h LEU 88 CO 0.04 0.00 -0.36 -0.62 0.09 0.00 0.00 178.44 177.58 2kay n GLU 89 N -2.38 1.03 -0.13 1.13 -0.58 -0.91 -4.29 120.64 114.52 2kay n GLU 89 Ca 0.03 -0.75 -0.26 0.00 -0.42 0.00 0.00 57.16 55.76 2kay n GLU 89 Cb 0.33 -1.48 -0.09 0.00 -0.57 0.00 0.00 31.44 29.62 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 -0.33 1.94 0.00 1.62 2.03 -1.13 -4.60 116.55 116.07 2kay n ASP 90 Ca 0.11 0.36 0.01 0.00 0.52 0.00 0.00 54.79 55.78 2kay n ASP 90 Cb 0.41 -0.84 0.03 0.00 -0.72 0.00 0.00 41.12 40.00 2kay n ASP 90 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 2kay n ASN 91 N -4.31 0.00 -0.03 1.67 5.03 -1.08 -5.13 115.26 111.40 2kay n ASN 91 Ca -0.46 -1.72 0.16 0.00 0.87 0.00 0.00 54.58 53.43 2kay n ASN 91 Cb 0.80 0.00 0.92 0.00 -1.02 0.00 0.00 39.78 40.48 2kay n ASN 91 CO 0.00 0.00 0.00 2.29 -1.83 0.00 0.00 177.26 177.72