#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 -1.27 0.03 2.13 -1.26 -5.05 120.64 115.22 2kay n GLU 2 Ca 0.00 0.00 -0.29 0.00 0.66 0.00 0.00 57.16 57.53 2kay n GLU 2 Cb 0.00 0.00 0.14 0.00 0.27 0.00 0.00 31.44 31.85 2kay n GLU 2 CO 0.00 0.00 0.00 0.95 -0.41 0.00 0.00 177.13 177.67 2kay s THR 3 N 2.00 2.46 0.59 6.31 -4.23 -1.26 -4.81 115.64 116.71 2kay s THR 3 Ca 0.00 0.15 0.30 0.00 -1.18 0.00 0.00 61.69 60.96 2kay s THR 3 Cb 0.00 -2.70 0.36 0.00 1.34 0.00 0.00 72.50 71.50 2kay s THR 3 CO 0.00 -0.20 2.25 1.55 -0.54 0.00 0.00 174.62 177.68 2kay h PRO 4 N -1.60 0.00 0.15 3.99 0.13 -2.02 -0.23 132.00 132.43 2kay h PRO 4 Ca -0.51 0.00 -0.33 0.00 -0.87 0.00 0.00 66.00 64.29 2kay h PRO 4 Cb 1.30 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.43 2kay h PRO 4 CO 0.57 0.00 -1.68 1.25 -0.23 0.00 0.00 178.00 177.90 2kay h LEU 5 N 0.00 0.51 -0.54 1.56 6.46 -1.98 -1.73 115.31 119.58 2kay h LEU 5 Ca 0.01 -0.76 0.08 0.00 -0.12 0.00 0.00 57.88 57.09 2kay h LEU 5 Cb 0.06 -0.16 -0.07 0.00 -0.73 0.00 0.00 40.66 39.76 2kay h LEU 5 CO -0.00 1.64 0.18 -0.08 -0.62 0.00 0.00 178.44 179.56 2kay h GLU 6 N 0.09 0.34 0.00 1.25 4.22 -1.89 -1.53 114.58 117.05 2kay h GLU 6 Ca -0.31 -0.02 -0.02 0.00 0.08 0.00 0.00 59.36 59.09 2kay h GLU 6 Cb 2.06 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 31.24 2kay h GLU 6 CO 0.16 0.22 -0.08 0.87 -2.18 0.00 0.00 179.01 178.01 2kay h LYS 7 N 0.35 0.00 -0.08 1.92 1.57 -1.03 0.17 116.57 119.47 2kay h LYS 7 Ca 0.27 0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.98 2kay h LYS 7 Cb 0.32 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.63 2kay h LYS 7 CO -0.29 0.08 -0.22 0.00 -0.57 0.00 0.00 179.45 178.45 2kay h ALA 8 N 1.92 0.14 -0.36 3.86 0.00 -0.35 0.05 119.26 124.52 2kay h ALA 8 Ca -0.00 -0.39 -0.16 0.00 0.00 0.00 0.00 54.91 54.36 2kay h ALA 8 Cb 0.31 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 2kay h ALA 8 CO 0.01 0.11 -0.41 -0.07 0.00 0.00 0.00 179.25 178.88 2kay h LEU 9 N -0.18 0.97 -0.68 0.00 -0.00 -0.65 0.19 115.31 114.97 2kay h LEU 9 Ca -0.00 -0.46 0.03 0.00 -0.00 0.00 0.00 57.88 57.45 2kay h LEU 9 Cb 0.83 -0.27 -0.04 0.00 -0.00 0.00 0.00 40.66 41.17 2kay h LEU 9 CO 0.05 1.25 0.43 0.74 -0.00 0.00 0.00 178.44 180.90 2kay h THR 10 N 0.73 1.10 -0.24 0.22 2.02 -0.79 0.56 112.91 116.52 2kay h THR 10 Ca 0.05 -0.29 0.00 0.00 0.77 0.00 0.00 66.41 66.95 2kay h THR 10 Cb 1.00 0.19 -0.01 0.00 -1.74 0.00 0.00 68.15 67.59 2kay h THR 10 CO 0.10 0.15 0.15 0.74 0.37 0.00 0.00 175.52 177.04 2kay h THR 11 N 0.84 1.07 -0.15 3.16 2.02 -0.77 -2.06 112.91 117.01 2kay h THR 11 Ca 0.27 -0.15 0.03 0.00 0.77 0.00 0.00 66.41 67.32 2kay h THR 11 Cb -0.00 0.74 -0.02 0.00 -1.74 0.00 0.00 68.15 67.13 2kay h THR 11 CO -0.10 0.07 -0.00 -0.03 0.37 0.00 0.00 175.52 175.83 2kay h MET 12 N 0.32 0.05 0.00 6.66 -1.53 0.18 0.54 114.93 121.14 2kay h MET 12 Ca 0.09 -0.00 -0.05 0.00 -3.44 0.00 0.00 59.70 56.29 2kay h MET 12 Cb -0.02 -0.01 -0.01 0.00 -0.55 0.00 0.00 31.60 31.01 2kay h MET 12 CO -0.02 0.03 -0.26 -0.24 0.14 0.00 0.00 176.91 176.56 2kay h VAL 13 N 0.05 0.73 0.23 -5.77 3.04 -0.95 0.64 116.25 114.21 2kay h VAL 13 Ca 0.07 -1.12 -0.01 0.00 -1.01 0.00 0.00 66.70 64.63 2kay h VAL 13 Cb 0.09 1.71 0.00 0.00 -2.01 0.00 0.00 31.29 31.08 2kay h VAL 13 CO -0.12 0.26 -0.11 0.74 -1.01 0.00 0.00 177.57 177.32 2kay h THR 14 N 0.00 0.84 -0.82 3.17 2.02 -0.50 -0.75 112.91 116.87 2kay h THR 14 Ca -0.00 -0.62 0.12 0.00 0.77 0.00 0.00 66.41 66.67 2kay h THR 14 Cb 0.69 1.19 -0.08 0.00 -1.74 0.00 0.00 68.15 68.20 2kay h THR 14 CO 0.03 0.13 0.43 0.71 0.37 0.00 0.00 175.52 177.20 2kay h THR 15 N -0.64 0.80 -0.48 3.16 1.35 -0.87 -0.47 112.91 115.76 2kay h THR 15 Ca -0.03 -0.23 -0.03 0.00 -0.55 0.00 0.00 66.41 65.57 2kay h THR 15 Cb 0.45 0.08 -0.02 0.00 -1.73 0.00 0.00 68.15 66.93 2kay h THR 15 CO 0.05 0.12 0.19 0.15 -0.25 0.00 0.00 175.52 175.78 2kay h PHE 16 N 0.67 0.73 -0.08 4.73 3.57 -0.49 0.20 116.94 126.26 2kay h PHE 16 Ca 0.42 -0.06 -0.18 0.00 3.53 0.00 0.00 57.97 61.69 2kay h PHE 16 Cb 0.52 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 39.03 2kay h PHE 16 CO -0.09 0.62 -0.71 0.45 -2.23 0.00 0.00 178.31 176.36 2kay h HIS 17 N 0.63 0.52 0.00 0.41 3.86 -1.06 0.18 115.15 119.70 2kay h HIS 17 Ca 0.16 -0.23 -0.04 0.00 -1.16 0.00 0.00 60.37 59.10 2kay h HIS 17 Cb 0.20 -0.08 -0.01 0.00 1.06 0.00 0.00 27.41 28.58 2kay h HIS 17 CO 0.00 0.97 -0.19 0.87 0.86 0.00 0.00 177.93 180.45 2kay h LYS 18 N 0.27 0.00 0.00 2.45 6.56 -0.36 -2.37 116.57 123.12 2kay h LYS 18 Ca -0.03 0.00 -0.35 0.00 -1.06 0.00 0.00 60.65 59.21 2kay h LYS 18 Cb 1.27 0.00 -0.06 0.00 -0.57 0.00 0.00 32.23 32.87 2kay h LYS 18 CO 0.12 0.19 -2.28 0.66 -2.06 0.00 0.00 179.45 176.08 2kay n TYR 19 N -3.55 0.00 0.33 -1.35 4.02 0.64 -4.35 117.16 112.91 2kay n TYR 19 Ca -0.01 0.00 0.12 0.00 -0.01 0.00 0.00 57.90 58.00 2kay n TYR 19 Cb 0.33 -0.85 0.55 0.00 -0.02 0.00 0.00 39.34 39.35 2kay n TYR 19 CO 0.00 0.00 0.00 0.77 -1.01 0.00 0.00 176.86 176.62 2kay h SER 20 N -0.23 0.00 -0.33 7.72 0.02 -0.75 -1.18 113.55 118.80 2kay h SER 20 Ca -0.52 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.43 2kay h SER 20 Cb 1.70 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.24 2kay h SER 20 CO -0.15 0.00 0.00 0.61 -1.14 0.00 0.00 176.83 176.15 2kay n GLY 21 N -0.31 1.48 0.47 -3.77 0.00 -0.89 -3.79 105.19 98.38 2kay n GLY 21 Ca 0.01 -0.43 0.13 0.00 0.00 0.00 0.00 46.02 45.72 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 0.45 1.33 0.00 1.61 5.12 -0.45 -5.01 116.66 119.71 2kay n ARG 22 Ca 0.13 -0.94 0.00 0.00 -1.93 0.00 0.00 57.85 55.11 2kay n ARG 22 Cb 0.52 -1.48 0.00 0.00 -1.16 0.00 0.00 32.46 30.34 2kay n ARG 22 CO 0.00 0.00 0.00 -1.91 -1.93 0.00 0.00 177.63 173.79 2kay n GLU 23 N -0.01 -1.91 0.00 5.56 0.00 -1.26 -4.88 120.64 118.13 2kay n GLU 23 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.29 2kay n GLU 23 Cb 0.42 0.00 0.00 0.00 0.00 0.00 0.00 31.44 31.86 2kay n GLU 23 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 2kay n GLY 24 N -0.14 1.46 3.75 8.31 0.00 -1.26 -4.49 105.19 112.82 2kay n GLY 24 Ca 0.00 -0.54 -0.33 0.00 0.00 0.00 0.00 46.02 45.15 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 4.54 0.52 1.61 0.15 -1.26 -4.94 113.70 110.32 2kay s SER 25 Ca 0.00 2.10 0.28 0.00 0.70 0.00 0.00 55.95 59.03 2kay s SER 25 Cb 0.00 -2.56 1.43 0.00 -1.71 0.00 0.00 66.02 63.18 2kay s SER 25 CO 0.00 -2.02 2.05 0.07 1.20 0.00 0.00 173.24 174.54 2kay h LYS 26 N -0.42 0.00 0.12 5.44 2.10 -1.79 -3.10 116.57 118.93 2kay h LYS 26 Ca -0.46 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.18 2kay h LYS 26 Cb 1.26 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.59 2kay h LYS 26 CO 0.51 0.12 -0.06 1.25 -2.00 0.00 0.00 179.45 179.27 2kay h LEU 27 N 0.00 -0.14-10.11 7.07 5.85 -1.92 -3.36 115.31 112.69 2kay h LEU 27 Ca -0.00 -0.39 -0.52 0.00 0.84 0.00 0.00 57.88 57.81 2kay h LEU 27 Cb 0.38 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.44 2kay h LEU 27 CO 0.02 0.36 -0.29 0.42 -0.34 0.00 0.00 178.44 178.61 2kay s THR 28 N -3.97 5.17 -0.33 1.05 -4.23 -1.17 -4.83 115.64 107.34 2kay s THR 28 Ca -0.14 -0.38 -0.21 0.00 -1.18 0.00 0.00 61.69 59.77 2kay s THR 28 Cb 0.01 -3.77 -0.00 0.00 1.34 0.00 0.00 72.50 70.08 2kay s THR 28 CO 0.58 -0.27 0.66 -0.76 -0.54 0.00 0.00 174.62 174.28 2kay s LEU 29 N -3.58 4.17 0.91 4.79 2.01 -1.10 -4.48 118.68 121.41 2kay s LEU 29 Ca 0.39 0.35 -0.13 0.00 0.01 0.00 0.00 54.13 54.76 2kay s LEU 29 Cb -0.11 -2.85 0.14 0.00 0.01 0.00 0.00 46.19 43.39 2kay s LEU 29 CO 0.30 -0.55 1.15 -0.94 1.01 0.00 0.00 176.35 177.32 2kay s SER 30 N 1.70 3.52 0.31 2.29 1.04 -1.26 -0.87 113.70 120.44 2kay s SER 30 Ca 0.26 0.92 0.04 0.00 0.48 0.00 0.00 55.95 57.65 2kay s SER 30 Cb -0.15 -1.46 0.82 0.00 0.10 0.00 0.00 66.02 65.34 2kay s SER 30 CO 0.13 -2.54 1.59 -0.09 0.98 0.00 0.00 173.24 173.31 2kay h ARG 31 N -1.49 0.04 -0.18 4.02 1.12 -1.96 0.01 114.38 115.94 2kay h ARG 31 Ca -0.50 -0.00 -0.08 0.00 -1.11 0.00 0.00 59.98 58.29 2kay h ARG 31 Cb 1.33 -0.01 -0.00 0.00 -0.01 0.00 0.00 29.97 31.28 2kay h ARG 31 CO 0.61 0.03 -0.21 -0.22 -3.11 0.00 0.00 179.97 177.07 2kay h LYS 32 N 0.04 0.47 -0.81 0.20 3.11 -1.93 -3.16 116.57 114.49 2kay h LYS 32 Ca 0.62 -0.26 -0.01 0.00 -2.81 0.00 0.00 60.65 58.20 2kay h LYS 32 Cb 1.34 0.01 -0.04 0.00 -1.00 0.00 0.00 32.23 32.54 2kay h LYS 32 CO -0.85 0.83 0.47 0.93 -2.81 0.00 0.00 179.45 178.03 2kay h GLU 33 N 0.12 1.10 -0.72 1.90 5.08 -1.37 -1.64 114.58 119.06 2kay h GLU 33 Ca 0.03 -0.11 -0.05 0.00 -1.00 0.00 0.00 59.36 58.23 2kay h GLU 33 Cb 0.76 -0.23 -0.03 0.00 0.50 0.00 0.00 28.75 29.75 2kay h GLU 33 CO 0.05 0.79 0.26 1.25 -1.00 0.00 0.00 179.01 180.36 2kay h LEU 34 N 1.11 1.01 -0.49 1.33 7.12 -1.41 0.14 115.31 124.12 2kay h LEU 34 Ca 0.29 -0.19 -0.05 0.00 0.13 0.00 0.00 57.88 58.06 2kay h LEU 34 Cb -0.02 -0.26 -0.02 0.00 -0.53 0.00 0.00 40.66 39.82 2kay h LEU 34 CO -0.05 0.92 0.11 0.50 -0.13 0.00 0.00 178.44 179.79 2kay h LYS 35 N 1.04 0.79 -0.46 1.25 3.64 -1.46 -1.61 116.57 119.76 2kay h LYS 35 Ca 0.24 -0.20 -0.06 0.00 -1.27 0.00 0.00 60.65 59.36 2kay h LYS 35 Cb 0.25 -0.10 -0.02 0.00 -0.41 0.00 0.00 32.23 31.94 2kay h LYS 35 CO -0.02 0.78 0.05 1.49 -2.27 0.00 0.00 179.45 179.48 2kay h GLU 36 N 0.67 0.73 0.03 1.90 4.81 -0.85 -2.81 114.58 119.07 2kay h GLU 36 Ca 0.15 -0.16 -0.00 0.00 -0.13 0.00 0.00 59.36 59.22 2kay h GLU 36 Cb 0.35 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.62 2kay h GLU 36 CO 0.00 0.70 -0.01 1.25 -0.73 0.00 0.00 179.01 180.22 2kay h LEU 37 N 0.69 -0.03 -0.04 1.64 5.85 -0.60 -2.93 115.31 119.89 2kay h LEU 37 Ca 0.15 0.00 0.02 0.00 0.84 0.00 0.00 57.88 58.89 2kay h LEU 37 Cb 0.35 0.01 -0.03 0.00 0.37 0.00 0.00 40.66 41.36 2kay h LEU 37 CO 0.01 -0.02 -0.10 0.40 -0.34 0.00 0.00 178.44 178.39 2kay h ILE 38 N -0.05 0.73 0.00 4.05 2.04 -1.40 0.12 117.51 123.00 2kay h ILE 38 Ca -0.00 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.86 2kay h ILE 38 Cb 0.03 0.73 0.00 0.00 -0.74 0.00 0.00 36.82 36.84 2kay h ILE 38 CO 0.01 0.00 0.00 2.29 0.00 0.00 0.00 178.15 180.45 2kay n LYS 39 N -5.23 0.35 -0.11 2.37 -0.00 -1.06 -0.28 118.16 114.21 2kay n LYS 39 Ca -0.05 0.08 -0.23 0.00 -0.00 0.00 0.00 58.31 58.11 2kay n LYS 39 Cb 0.16 -1.50 -0.12 0.00 -0.00 0.00 0.00 35.03 33.57 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 -1.22 0.63 -0.25 -1.58 5.02 -0.69 -3.75 118.16 116.33 2kay n LYS 40 Ca 0.10 0.28 0.04 0.00 -2.02 0.00 0.00 58.31 56.72 2kay n LYS 40 Cb 0.13 -1.58 0.17 0.00 -0.02 0.00 0.00 35.03 33.73 2kay n LYS 40 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 2kay h GLU 41 N -0.52 0.42 -2.01 1.97 5.08 -0.09 -3.32 114.58 116.11 2kay h GLU 41 Ca -0.56 -0.03 -0.53 0.00 -1.00 0.00 0.00 59.36 57.24 2kay h GLU 41 Cb 1.72 -0.10 -0.39 0.00 0.50 0.00 0.00 28.75 30.48 2kay h GLU 41 CO -0.20 0.28 -1.12 1.28 -1.00 0.00 0.00 179.01 178.25 2kay n LEU 42 N -5.00 0.55 -0.58 1.33 4.77 0.62 -5.00 117.00 113.69 2kay n LEU 42 Ca 0.13 -4.83 0.00 0.00 -0.03 0.00 0.00 56.01 51.28 2kay n LEU 42 Cb 0.39 0.62 0.00 0.00 -2.33 0.00 0.00 43.42 42.10 2kay n LEU 42 CO 0.19 2.15 0.16 0.00 -1.33 0.00 0.00 177.39 178.55 2kay s LEU 44 N 0.00 3.26 0.00 0.00 2.34 -1.26 -4.97 118.68 118.05 2kay s LEU 44 Ca 0.00 1.05 0.15 0.00 0.06 0.00 0.00 54.13 55.39 2kay s LEU 44 Cb 0.00 -3.96 0.87 0.00 -0.56 0.00 0.00 46.19 42.54 2kay s LEU 44 CO 0.00 -0.94 1.32 0.61 -1.06 0.00 0.00 176.35 176.28 2kay n GLY 45 N -2.63 -0.50 0.13 -3.48 0.00 -1.26 -1.20 105.19 96.23 2kay n GLY 45 Ca 0.04 -0.09 -0.07 0.00 0.00 0.00 0.00 46.02 45.90 2kay n GLY 45 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2kay h GLU 46 N 0.00 0.15 -7.01 1.61 4.81 -1.94 -3.45 114.58 108.75 2kay h GLU 46 Ca 0.00 -0.16 -0.46 0.00 -0.13 0.00 0.00 59.36 58.61 2kay h GLU 46 Cb 0.02 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.43 2kay h GLU 46 CO 0.00 0.88 0.29 -1.64 -0.73 0.00 0.00 179.01 177.81 2kay s MET 47 N -3.29 4.09 0.00 1.92 -1.94 -0.34 -4.89 119.30 114.84 2kay s MET 47 Ca -0.02 0.95 0.00 0.00 -1.71 0.00 0.00 55.69 54.91 2kay s MET 47 Cb 0.11 -2.23 0.00 0.00 2.01 0.00 0.00 34.83 34.72 2kay s MET 47 CO 0.81 -0.05 0.00 0.36 -0.01 0.00 0.00 175.02 176.13 2kay n LYS 48 N -0.86 -2.09 0.00 2.03 0.00 -1.26 -4.91 118.16 111.07 2kay n LYS 48 Ca 0.06 0.00 -0.10 0.00 -0.00 0.00 0.00 58.31 58.27 2kay n LYS 48 Cb 0.54 0.00 -0.03 0.00 -0.00 0.00 0.00 35.03 35.53 2kay n LYS 48 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.40 178.89 2kay h GLU 49 N 0.00 -0.14 -3.66 -1.58 4.57 -1.97 0.17 114.58 111.97 2kay h GLU 49 Ca 0.00 0.01 -0.26 0.00 -1.18 0.00 0.00 59.36 57.93 2kay h GLU 49 Cb 0.00 0.03 0.01 0.00 -0.16 0.00 0.00 28.75 28.64 2kay h GLU 49 CO 0.00 -0.10 2.05 0.43 -1.18 0.00 0.00 179.01 180.22 2kay n SER 50 N -5.26 3.20 0.00 1.04 7.64 -1.26 -1.14 113.62 117.83 2kay n SER 50 Ca -0.03 -2.22 0.00 0.00 1.01 0.00 0.00 58.87 57.63 2kay n SER 50 Cb 0.18 -0.89 0.00 0.00 -1.01 0.00 0.00 64.21 62.49 2kay n SER 50 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 2kay n SER 51 N 4.57 0.00 -0.31 6.43 2.88 -1.09 -4.96 113.62 121.13 2kay n SER 51 Ca 0.30 0.00 -0.04 0.00 -1.33 0.00 0.00 58.87 57.80 2kay n SER 51 Cb 0.09 0.00 0.11 0.00 -0.75 0.00 0.00 64.21 63.66 2kay n SER 51 CO 0.00 0.00 0.00 0.40 -1.23 0.00 0.00 175.04 174.21 2kay h ILE 52 N 0.00 1.25 0.00 2.46 1.08 -0.26 -0.48 117.51 121.56 2kay h ILE 52 Ca 0.00 -0.65 -0.07 0.00 -0.39 0.00 0.00 64.86 63.76 2kay h ILE 52 Cb 0.00 0.10 -0.01 0.00 -3.07 0.00 0.00 36.82 33.84 2kay h ILE 52 CO 0.00 0.29 -0.33 -0.78 -0.69 0.00 0.00 178.15 176.64 2kay h ASP 53 N 1.21 0.00 0.60 1.72 3.58 -1.35 -0.35 116.42 121.82 2kay h ASP 53 Ca 0.30 0.00 -0.28 0.00 0.42 0.00 0.00 57.03 57.47 2kay h ASP 53 Cb 0.05 0.00 -0.03 0.00 1.72 0.00 0.00 39.33 41.07 2kay h ASP 53 CO -0.05 0.33 -1.48 -0.78 -2.88 0.00 0.00 179.24 174.38 2kay h ASP 54 N 0.00 0.14 -0.72 2.28 3.58 -1.71 -3.24 116.42 116.76 2kay h ASP 54 Ca -0.00 -0.21 0.08 0.00 0.42 0.00 0.00 57.03 57.31 2kay h ASP 54 Cb 0.75 -0.05 -0.07 0.00 1.72 0.00 0.00 39.33 41.69 2kay h ASP 54 CO 0.04 1.18 0.39 -0.07 -2.88 0.00 0.00 179.24 177.90 2kay h LEU 55 N 0.02 0.54 -2.00 2.28 -0.00 -0.99 -0.94 115.31 114.22 2kay h LEU 55 Ca -0.20 0.05 0.16 0.00 -0.00 0.00 0.00 57.88 57.88 2kay h LEU 55 Cb 1.95 -0.05 -0.02 0.00 -0.00 0.00 0.00 40.66 42.53 2kay h LEU 55 CO 0.12 0.32 0.40 -0.03 -0.00 0.00 0.00 178.44 179.26 2kay h MET 56 N 0.67 0.00 0.04 1.13 4.05 -1.08 0.19 114.93 119.93 2kay h MET 56 Ca 0.34 0.00 -0.26 0.00 -0.28 0.00 0.00 59.70 59.50 2kay h MET 56 Cb 0.30 0.00 -0.03 0.00 -0.80 0.00 0.00 31.60 31.07 2kay h MET 56 CO -0.23 0.00 -1.31 0.87 0.23 0.00 0.00 176.91 176.46 2kay h LYS 57 N 0.00 0.08 0.07 0.39 1.57 -1.32 -3.29 116.57 114.07 2kay h LYS 57 Ca 0.26 -0.13 -0.26 0.00 -1.87 0.00 0.00 60.65 58.65 2kay h LYS 57 Cb 1.07 0.05 -0.01 0.00 0.08 0.00 0.00 32.23 33.41 2kay h LYS 57 CO -0.00 0.92 -1.25 1.03 -0.57 0.00 0.00 179.45 179.57 2kay h SER 58 N 0.02 0.23 -0.38 0.86 0.87 0.10 -3.30 113.55 111.96 2kay h SER 58 Ca -0.14 -0.27 -0.14 0.00 -1.23 0.00 0.00 61.79 60.01 2kay h SER 58 Cb 1.90 -0.08 -0.01 0.00 -0.44 0.00 0.00 62.40 63.77 2kay h SER 58 CO 0.13 1.22 -0.27 -0.07 -0.53 0.00 0.00 176.83 177.31 2kay h LEU 59 N 0.04 0.93 -9.86 2.23 -0.00 -0.87 -3.46 115.31 104.33 2kay h LEU 59 Ca -0.12 -0.37 -0.51 0.00 -0.00 0.00 0.00 57.88 56.87 2kay h LEU 59 Cb 1.91 -0.26 -0.03 0.00 -0.00 0.00 0.00 40.66 42.29 2kay h LEU 59 CO 0.16 1.14 0.15 -0.62 -0.00 0.00 0.00 178.44 179.27 2kay s ASP 60 N -6.77 7.11 -0.03 -0.43 2.15 -1.24 -4.31 116.67 113.16 2kay s ASP 60 Ca -0.10 1.50 0.04 0.00 0.43 0.00 0.00 52.55 54.41 2kay s ASP 60 Cb 0.12 -2.45 -0.05 0.00 -0.30 0.00 0.00 42.92 40.24 2kay s ASP 60 CO 0.86 0.02 0.03 1.17 -0.17 0.00 0.00 175.17 177.08 2kay n LYS 61 N 0.71 2.65 -0.02 4.34 4.81 -1.26 -4.79 118.16 124.59 2kay n LYS 61 Ca -0.02 -0.01 -0.02 0.00 -0.87 0.00 0.00 58.31 57.39 2kay n LYS 61 Cb 0.51 -1.10 -0.01 0.00 0.02 0.00 0.00 35.03 34.45 2kay n LYS 61 CO 0.00 0.00 0.00 0.27 1.17 0.00 0.00 177.40 178.84 2kay n ASN 62 N -2.03 0.49 0.00 3.14 0.23 -1.26 -5.07 115.26 110.76 2kay n ASN 62 Ca -0.05 0.17 0.00 0.00 -0.53 0.00 0.00 54.58 54.17 2kay n ASN 62 Cb 0.51 -0.57 0.00 0.00 -2.08 0.00 0.00 39.78 37.63 2kay n ASN 62 CO 0.00 0.00 0.00 -1.20 -0.93 0.00 0.00 177.26 175.13 2kay n SER 63 N -2.96 0.00 0.05 0.53 7.64 -1.26 -5.08 113.62 112.54 2kay n SER 63 Ca -0.03 0.00 0.12 0.00 1.01 0.00 0.00 58.87 59.97 2kay n SER 63 Cb 0.11 0.00 0.07 0.00 -1.01 0.00 0.00 64.21 63.38 2kay n SER 63 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 2kay n ASP 64 N 0.00 0.67 0.00 6.43 5.68 -1.26 -4.98 116.55 123.09 2kay n ASP 64 Ca 0.00 0.02 0.00 0.00 -0.50 0.00 0.00 54.79 54.31 2kay n ASP 64 Cb 0.00 0.53 0.00 0.00 -1.14 0.00 0.00 41.12 40.51 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 -2.15 -1.02 -3.87 0.11 3.00 -1.26 -5.00 117.38 107.18 2kay n GLN 65 Ca 0.02 0.26 -0.35 0.00 -0.01 0.00 0.00 57.00 56.92 2kay n GLN 65 Cb 0.46 -4.63 -0.09 0.00 0.00 0.00 0.00 30.24 25.98 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 -1.44 4.06 -0.47 -1.09 2.02 -1.26 -3.05 118.70 117.47 2kay s GLU 66 Ca 0.00 -0.30 -0.16 0.00 0.02 0.00 0.00 54.97 54.54 2kay s GLU 66 Cb 0.00 -3.32 0.06 0.00 0.10 0.00 0.00 34.13 30.98 2kay s GLU 66 CO 0.00 0.26 0.39 0.42 0.02 0.00 0.00 175.26 176.35 2kay s ILE 67 N 0.44 5.22 0.51 -1.63 -1.09 -0.05 -4.91 121.20 119.69 2kay s ILE 67 Ca 0.05 -0.97 -0.17 0.00 -2.23 0.00 0.00 60.65 57.33 2kay s ILE 67 Cb -0.12 -4.11 -0.08 0.00 -1.58 0.00 0.00 42.46 36.57 2kay s ILE 67 CO -0.00 -0.55 0.98 -0.62 -1.23 0.00 0.00 174.94 173.52 2kay s ASP 68 N 2.47 6.64 0.31 3.58 -1.08 -1.26 -2.70 116.67 124.64 2kay s ASP 68 Ca 0.05 1.58 0.05 0.00 -0.52 0.00 0.00 52.55 53.71 2kay s ASP 68 Cb -0.23 -2.51 0.71 0.00 -1.46 0.00 0.00 42.92 39.42 2kay s ASP 68 CO 0.07 -0.57 1.82 -0.26 0.52 0.00 0.00 175.17 176.75 2kay h PHE 69 N 0.99 1.03 0.00 -5.34 0.04 -1.98 0.13 116.94 111.81 2kay h PHE 69 Ca -0.47 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.33 2kay h PHE 69 Cb 1.18 -0.32 0.00 0.00 2.20 0.00 0.00 35.95 39.02 2kay h PHE 69 CO 0.64 0.32 0.00 0.36 -0.60 0.00 0.00 178.31 179.03 2kay n LYS 70 N -4.66 0.13 -0.03 1.51 2.85 -1.26 -1.26 118.16 115.45 2kay n LYS 70 Ca 0.20 0.33 -0.00 0.00 -1.05 0.00 0.00 58.31 57.79 2kay n LYS 70 Cb 0.48 -1.73 -0.00 0.00 -0.65 0.00 0.00 35.03 33.13 2kay n LYS 70 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 177.40 178.28 2kay h GLU 71 N 0.00 -0.01 -1.00 -1.58 5.08 -1.11 -3.42 114.58 112.53 2kay h GLU 71 Ca 0.00 0.00 0.26 0.00 -1.00 0.00 0.00 59.36 58.63 2kay h GLU 71 Cb 0.37 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 29.56 2kay h GLU 71 CO 0.00 -0.01 0.68 -0.92 -1.00 0.00 0.00 179.01 177.76 2kay h TYR 72 N -0.67 0.36 -0.05 4.33 3.20 -0.71 0.50 116.97 123.94 2kay h TYR 72 Ca -0.00 0.01 0.01 0.00 3.14 0.00 0.00 58.73 61.89 2kay h TYR 72 Cb 0.01 -0.11 -0.00 0.00 1.54 0.00 0.00 36.73 38.17 2kay h TYR 72 CO 0.00 0.05 0.10 1.03 -1.64 0.00 0.00 178.16 177.71 2kay h SER 73 N 0.24 0.00 -0.44 -2.11 0.87 -1.43 -1.57 113.55 109.11 2kay h SER 73 Ca 0.52 0.00 0.03 0.00 -1.23 0.00 0.00 61.79 61.11 2kay h SER 73 Cb 1.62 0.00 -0.03 0.00 -0.44 0.00 0.00 62.40 63.54 2kay h SER 73 CO -0.15 0.00 0.24 1.62 -0.53 0.00 0.00 176.83 178.01 2kay h VAL 74 N 0.00 1.00 -0.06 2.23 3.04 -1.17 -0.79 116.25 120.51 2kay h VAL 74 Ca 0.02 -0.16 -0.03 0.00 -1.01 0.00 0.00 66.70 65.52 2kay h VAL 74 Cb 0.23 0.49 -0.00 0.00 -2.01 0.00 0.00 31.29 30.00 2kay h VAL 74 CO -0.00 0.09 -0.08 0.15 -1.01 0.00 0.00 177.57 176.72 2kay h PHE 75 N 0.47 0.20 -0.91 3.17 3.57 -1.50 -1.25 116.94 120.69 2kay h PHE 75 Ca 0.18 -0.06 0.15 0.00 3.53 0.00 0.00 57.97 61.77 2kay h PHE 75 Cb 0.06 -0.04 -0.07 0.00 2.79 0.00 0.00 35.95 38.69 2kay h PHE 75 CO -0.09 0.63 0.59 -0.07 -2.23 0.00 0.00 178.31 177.14 2kay h LEU 76 N -0.29 0.69 0.08 0.59 3.38 -1.43 -0.09 115.31 118.23 2kay h LEU 76 Ca 0.01 0.05 -0.00 0.00 0.09 0.00 0.00 57.88 58.02 2kay h LEU 76 Cb 0.61 -0.09 0.00 0.00 0.09 0.00 0.00 40.66 41.27 2kay h LEU 76 CO 0.02 0.34 -0.04 0.74 0.09 0.00 0.00 178.44 179.59 2kay h THR 77 N 0.72 1.15 -0.81 0.22 2.02 -1.04 -2.11 112.91 113.06 2kay h THR 77 Ca 0.46 -0.89 0.10 0.00 0.77 0.00 0.00 66.41 66.85 2kay h THR 77 Cb 0.72 1.73 -0.07 0.00 -1.74 0.00 0.00 68.15 68.78 2kay h THR 77 CO -0.22 0.22 0.46 0.24 0.37 0.00 0.00 175.52 176.58 2kay h MET 78 N -0.52 0.73 -0.20 6.66 2.86 -0.41 0.94 114.93 125.00 2kay h MET 78 Ca -0.01 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.57 2kay h MET 78 Cb 0.44 -0.17 -0.01 0.00 0.06 0.00 0.00 31.60 31.92 2kay h MET 78 CO 0.02 0.49 0.09 -0.07 1.06 0.00 0.00 176.91 178.49 2kay h LEU 79 N 0.76 0.28 -1.22 1.22 3.38 -1.08 -1.91 115.31 116.73 2kay h LEU 79 Ca 0.40 -0.15 -0.03 0.00 0.09 0.00 0.00 57.88 58.18 2kay h LEU 79 Cb 0.39 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.04 2kay h LEU 79 CO -0.26 0.35 0.16 0.00 0.09 0.00 0.00 178.44 178.78 2kay h MET 81 N 0.69 0.79 -0.48 0.00 2.86 -0.69 -0.35 114.93 117.75 2kay h MET 81 Ca 0.16 -0.11 -0.10 0.00 -2.06 0.00 0.00 59.70 57.59 2kay h MET 81 Cb 0.19 -0.14 -0.02 0.00 0.06 0.00 0.00 31.60 31.69 2kay h MET 81 CO -0.01 0.64 -0.10 0.00 1.06 0.00 0.00 176.91 178.50 2kay h ALA 82 N 1.11 0.66 0.00 6.32 0.00 -0.94 -2.42 119.26 123.99 2kay h ALA 82 Ca 0.19 -0.34 -0.12 0.00 0.00 0.00 0.00 54.91 54.64 2kay h ALA 82 Cb 0.11 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 2kay h ALA 82 CO -0.03 0.55 -0.57 1.88 0.00 0.00 0.00 179.25 181.09 2kay h TYR 83 N 0.76 0.00 -0.39 0.00 -1.99 -1.15 -1.33 116.97 112.87 2kay h TYR 83 Ca 0.12 0.00 -0.05 0.00 2.00 0.00 0.00 58.73 60.81 2kay h TYR 83 Cb 0.65 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.37 2kay h TYR 83 CO 0.05 0.57 0.07 -0.97 -0.00 0.00 0.00 178.16 177.87 2kay h ASN 84 N 0.00 0.63 -0.44 3.88 -1.24 -0.94 -2.11 115.58 115.35 2kay h ASN 84 Ca -0.01 -0.26 -0.00 0.00 0.71 0.00 0.00 56.30 56.74 2kay h ASN 84 Cb 1.05 -0.17 -0.02 0.00 0.73 0.00 0.00 38.32 39.92 2kay h ASN 84 CO 0.07 0.72 0.26 -0.78 -1.29 0.00 0.00 177.43 176.42 2kay h ASP 85 N 0.50 0.54 -0.45 1.15 3.58 -1.29 -2.88 116.42 117.57 2kay h ASP 85 Ca 0.12 -0.06 0.08 0.00 0.42 0.00 0.00 57.03 57.59 2kay h ASP 85 Cb 0.36 -0.14 -0.07 0.00 1.72 0.00 0.00 39.33 41.21 2kay h ASP 85 CO 0.01 0.44 0.04 0.15 -2.88 0.00 0.00 179.24 177.00 2kay h PHE 86 N 0.59 0.05 -0.40 0.28 3.04 -1.18 -1.85 116.94 117.47 2kay h PHE 86 Ca 0.16 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 62.12 2kay h PHE 86 Cb 0.01 0.05 -0.02 0.00 2.56 0.00 0.00 35.95 38.54 2kay h PHE 86 CO -0.03 -0.05 0.16 0.35 -2.02 0.00 0.00 178.31 176.72 2kay h PHE 87 N 0.16 0.56 0.00 0.41 3.04 -1.29 -2.33 116.94 117.49 2kay h PHE 87 Ca 0.23 -0.02 0.00 0.00 3.98 0.00 0.00 57.97 62.16 2kay h PHE 87 Cb 0.32 -0.18 0.00 0.00 2.56 0.00 0.00 35.95 38.65 2kay h PHE 87 CO -0.26 0.44 0.00 -0.07 -2.02 0.00 0.00 178.31 176.40 2kay h LEU 88 N 0.56 0.00 0.00 0.59 3.38 -1.12 -1.86 115.31 116.86 2kay h LEU 88 Ca 0.14 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.11 2kay h LEU 88 Cb 0.11 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.86 2kay h LEU 88 CO -0.01 0.00 -0.88 -0.62 0.09 0.00 0.00 178.44 177.01 2kay n GLU 89 N -2.59 0.10 -0.07 1.13 -0.58 -0.90 -4.53 120.64 113.22 2kay n GLU 89 Ca 0.02 -0.01 -0.09 0.00 -0.42 0.00 0.00 57.16 56.67 2kay n GLU 89 Cb 0.31 -1.53 -0.06 0.00 -0.57 0.00 0.00 31.44 29.59 2kay n GLU 89 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 2kay n ASP 90 N -1.66 2.90 -1.26 1.62 2.03 -1.07 -4.47 116.55 114.64 2kay n ASP 90 Ca 0.04 -0.07 -0.02 0.00 0.52 0.00 0.00 54.79 55.26 2kay n ASP 90 Cb 0.37 -0.12 0.13 0.00 -0.72 0.00 0.00 41.12 40.78 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 -2.85 3.12 -0.62 1.67 5.03 -0.72 -5.10 115.26 115.79 2kay n ASN 91 Ca -0.23 -2.51 0.13 0.00 0.87 0.00 0.00 54.58 52.84 2kay n ASN 91 Cb 0.76 -0.60 0.40 0.00 -1.02 0.00 0.00 39.78 39.32 2kay n ASN 91 CO 0.00 0.00 0.00 1.17 -1.83 0.00 0.00 177.26 176.60