#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 2.42 -2.98 0.03 4.71 -1.26 -5.16 120.64 118.41 2kay n GLU 2 Ca 0.00 0.00 -0.19 0.00 -0.01 0.00 0.00 57.16 56.96 2kay n GLU 2 Cb 0.00 0.00 0.05 0.00 -1.01 0.00 0.00 31.44 30.48 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 4.31 2.43 0.17 2.62 -4.23 -1.26 -4.97 115.64 114.71 2kay s THR 3 Ca 0.00 -0.96 0.08 0.00 -1.18 0.00 0.00 61.69 59.64 2kay s THR 3 Cb 0.00 -2.47 -0.14 0.00 1.34 0.00 0.00 72.50 71.23 2kay s THR 3 CO 0.00 0.00 1.41 1.55 -0.54 0.00 0.00 174.62 177.04 2kay h PRO 4 N 0.26 0.00 0.17 3.99 0.13 -2.01 -3.18 132.00 131.36 2kay h PRO 4 Ca -0.34 0.00 -0.35 0.00 -0.87 0.00 0.00 66.00 64.44 2kay h PRO 4 Cb 1.28 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.42 2kay h PRO 4 CO 0.42 0.85 -1.74 1.25 -0.23 0.00 0.00 178.00 178.55 2kay h LEU 5 N 0.00 0.57 -1.21 1.56 5.85 -1.98 -1.62 115.31 118.47 2kay h LEU 5 Ca -0.01 -0.87 0.05 0.00 0.84 0.00 0.00 57.88 57.89 2kay h LEU 5 Cb 1.50 -0.18 -0.05 0.00 0.37 0.00 0.00 40.66 42.30 2kay h LEU 5 CO 0.11 1.74 0.55 -0.33 -0.34 0.00 0.00 178.44 180.16 2kay h GLU 6 N 0.10 0.96 -0.61 1.25 4.39 -1.98 0.22 114.58 118.91 2kay h GLU 6 Ca -0.34 -0.06 -0.08 0.00 0.34 0.00 0.00 59.36 59.22 2kay h GLU 6 Cb 2.08 -0.22 -0.02 0.00 -0.10 0.00 0.00 28.75 30.49 2kay h GLU 6 CO 0.17 0.64 0.05 -0.22 -1.16 0.00 0.00 179.01 178.49 2kay h LYS 7 N 0.99 1.02 -0.25 2.33 3.64 -1.61 -0.78 116.57 121.91 2kay h LYS 7 Ca 0.34 -0.28 -0.18 0.00 -1.27 0.00 0.00 60.65 59.26 2kay h LYS 7 Cb 0.11 -0.11 0.00 0.00 -0.41 0.00 0.00 32.23 31.82 2kay h LYS 7 CO -0.11 0.97 -0.56 0.00 -2.27 0.00 0.00 179.45 177.48 2kay h ALA 8 N 1.10 0.40 -0.62 5.00 0.00 -0.01 0.05 119.26 125.19 2kay h ALA 8 Ca 0.18 -0.52 -0.02 0.00 0.00 0.00 0.00 54.91 54.55 2kay h ALA 8 Cb 0.47 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.17 2kay h ALA 8 CO 0.02 0.62 0.30 -0.07 0.00 0.00 0.00 179.25 180.12 2kay h LEU 9 N 0.57 0.81 -0.66 0.00 3.38 -0.68 -2.23 115.31 116.51 2kay h LEU 9 Ca 0.00 -0.13 0.07 0.00 0.09 0.00 0.00 57.88 57.91 2kay h LEU 9 Cb 1.17 -0.21 -0.06 0.00 0.09 0.00 0.00 40.66 41.65 2kay h LEU 9 CO 0.12 0.71 0.34 0.74 0.09 0.00 0.00 178.44 180.45 2kay h THR 10 N 0.85 0.92 0.01 0.22 2.02 -1.01 -1.91 112.91 114.01 2kay h THR 10 Ca 0.21 -0.21 0.02 0.00 0.77 0.00 0.00 66.41 67.20 2kay h THR 10 Cb 0.11 0.24 -0.03 0.00 -1.74 0.00 0.00 68.15 66.74 2kay h THR 10 CO -0.03 0.11 -0.14 0.74 0.37 0.00 0.00 175.52 176.57 2kay h THR 11 N 0.62 0.65 0.00 3.16 2.02 -0.42 0.20 112.91 119.15 2kay h THR 11 Ca 0.30 0.00 -0.05 0.00 0.77 0.00 0.00 66.41 67.44 2kay h THR 11 Cb 0.24 0.65 -0.01 0.00 -1.74 0.00 0.00 68.15 67.30 2kay h THR 11 CO -0.21 0.00 -0.23 0.00 0.37 0.00 0.00 175.52 175.45 2kay h MET 12 N -0.24 0.00 0.00 6.66 -0.00 -1.22 -1.95 114.93 118.18 2kay h MET 12 Ca 0.05 0.00 -0.19 0.00 -0.00 0.00 0.00 59.70 59.55 2kay h MET 12 Cb 0.30 0.00 -0.01 0.00 -0.00 0.00 0.00 31.60 31.89 2kay h MET 12 CO -0.13 0.23 -0.87 0.28 -0.00 0.00 0.00 176.91 176.42 2kay h VAL 13 N 0.00 1.51 0.51 -0.10 2.07 -0.94 -2.68 116.25 116.63 2kay h VAL 13 Ca -0.00 -2.67 -0.03 0.00 0.82 0.00 0.00 66.70 64.83 2kay h VAL 13 Cb 0.43 2.48 0.01 0.00 -1.52 0.00 0.00 31.29 32.69 2kay h VAL 13 CO 0.03 0.77 -0.25 0.74 0.02 0.00 0.00 177.57 178.89 2kay h THR 14 N 0.09 0.49 0.00 2.57 2.02 -0.02 -2.99 112.91 115.06 2kay h THR 14 Ca -0.04 -0.11 -0.05 0.00 0.77 0.00 0.00 66.41 66.98 2kay h THR 14 Cb 1.50 0.54 -0.01 0.00 -1.74 0.00 0.00 68.15 68.44 2kay h THR 14 CO 0.13 0.02 -0.25 0.00 0.37 0.00 0.00 175.52 175.79 2kay h THR 15 N -0.75 0.70 -0.78 3.16 1.03 -1.49 -1.17 112.91 113.62 2kay h THR 15 Ca -0.07 -1.06 0.01 0.00 -0.01 0.00 0.00 66.41 65.28 2kay h THR 15 Cb 0.56 1.68 -0.04 0.00 -1.07 0.00 0.00 68.15 69.27 2kay h THR 15 CO 0.12 0.24 0.52 0.15 -0.01 0.00 0.00 175.52 176.53 2kay h PHE 16 N 0.00 0.97 0.00 0.00 3.57 -1.38 -0.87 116.94 119.22 2kay h PHE 16 Ca -0.00 0.02 -0.14 0.00 3.53 0.00 0.00 57.97 61.38 2kay h PHE 16 Cb 0.66 -0.33 -0.02 0.00 2.79 0.00 0.00 35.95 39.05 2kay h PHE 16 CO 0.00 0.60 -0.67 0.45 -2.23 0.00 0.00 178.31 176.46 2kay h HIS 17 N 1.04 0.00 0.63 0.41 3.86 -1.09 0.20 115.15 120.20 2kay h HIS 17 Ca 0.29 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.48 2kay h HIS 17 Cb -0.09 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.36 2kay h HIS 17 CO -0.00 0.67 -0.49 0.87 0.86 0.00 0.00 177.93 179.84 2kay h LYS 18 N 0.00 -1.04 0.08 2.45 1.57 -0.95 -3.16 116.57 115.51 2kay h LYS 18 Ca -0.01 0.07 -0.24 0.00 -1.87 0.00 0.00 60.65 58.60 2kay h LYS 18 Cb 1.37 0.24 -0.01 0.00 0.08 0.00 0.00 32.23 33.90 2kay h LYS 18 CO 0.09 -0.70 -1.25 1.88 -0.57 0.00 0.00 179.45 178.90 2kay h TYR 19 N -1.08 0.29 -0.06 -1.35 0.05 -1.13 -2.78 116.97 110.91 2kay h TYR 19 Ca -0.08 -0.21 -0.08 0.00 0.05 0.00 0.00 58.73 58.41 2kay h TYR 19 Cb 0.91 -0.01 -0.01 0.00 1.01 0.00 0.00 36.73 38.62 2kay h TYR 19 CO -0.18 1.49 -0.32 0.77 -1.05 0.00 0.00 178.16 178.86 2kay h SER 20 N -0.53 0.11 -0.05 3.88 0.02 -0.80 -1.61 113.55 114.57 2kay h SER 20 Ca -0.29 -0.04 0.00 0.00 -0.84 0.00 0.00 61.79 60.63 2kay h SER 20 Cb 1.58 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 64.09 2kay h SER 20 CO -0.01 0.43 0.00 0.61 -1.14 0.00 0.00 176.83 176.72 2kay n GLY 21 N -0.50 -0.38 0.12 -3.77 0.00 -0.99 -4.03 105.19 95.65 2kay n GLY 21 Ca -0.02 -0.31 -0.16 0.00 0.00 0.00 0.00 46.02 45.54 2kay n GLY 21 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 2kay h ARG 22 N 1.25 0.30 -4.95 1.61 2.43 -0.99 -3.48 114.38 110.56 2kay h ARG 22 Ca 0.00 -0.28 -0.36 0.00 -0.81 0.00 0.00 59.98 58.53 2kay h ARG 22 Cb 0.27 0.07 -0.23 0.00 -0.42 0.00 0.00 29.97 29.66 2kay h ARG 22 CO 0.00 0.96 -0.76 -1.21 -1.51 0.00 0.00 179.97 177.44 2kay s GLU 23 N -3.38 0.70 4.20 0.20 2.02 -1.26 -5.10 118.70 116.08 2kay s GLU 23 Ca -0.15 -0.76 0.00 0.00 0.02 0.00 0.00 54.97 54.09 2kay s GLU 23 Cb 0.03 -0.62 0.00 0.00 0.10 0.00 0.00 34.13 33.64 2kay s GLU 23 CO 0.77 0.14 0.00 0.41 0.02 0.00 0.00 175.26 176.60 2kay n GLY 24 N 1.66 3.25 3.34 -1.39 0.00 -1.26 -4.17 105.19 106.62 2kay n GLY 24 Ca -0.20 0.16 -0.55 0.00 0.00 0.00 0.00 46.02 45.42 2kay n GLY 24 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2kay n SER 25 N 4.91 1.24 0.16 1.61 7.64 -1.26 -4.86 113.62 123.07 2kay n SER 25 Ca 0.00 0.53 0.03 0.00 1.01 0.00 0.00 58.87 60.44 2kay n SER 25 Cb 0.00 -1.04 0.25 0.00 -1.01 0.00 0.00 64.21 62.41 2kay n SER 25 CO 0.00 0.00 0.00 0.50 -3.01 0.00 0.00 175.04 172.53 2kay h LYS 26 N 10.59 0.00 0.00 1.43 1.63 -1.73 -3.16 116.57 125.33 2kay h LYS 26 Ca -0.16 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.64 2kay h LYS 26 Cb 1.38 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 33.01 2kay h LYS 26 CO 1.09 0.48 -0.89 1.47 -3.45 0.00 0.00 179.45 178.15 2kay n LEU 27 N -3.62 0.74 -4.77 5.20 -0.00 -1.26 -2.34 117.00 110.96 2kay n LEU 27 Ca -0.00 0.23 -0.28 0.00 -0.00 0.00 0.00 56.01 55.95 2kay n LEU 27 Cb 0.57 -0.11 -0.06 0.00 -0.00 0.00 0.00 43.42 43.81 2kay n LEU 27 CO 0.39 -0.10 -0.25 0.42 -0.00 0.00 0.00 177.39 177.85 2kay s THR 28 N -3.27 4.40 -0.54 1.47 -4.23 -1.19 -4.05 115.64 108.24 2kay s THR 28 Ca 0.02 -0.98 -0.26 0.00 -1.18 0.00 0.00 61.69 59.29 2kay s THR 28 Cb 0.12 -3.19 0.03 0.00 1.34 0.00 0.00 72.50 70.81 2kay s THR 28 CO 0.77 0.00 1.06 -0.76 -0.54 0.00 0.00 174.62 175.15 2kay s LEU 29 N -2.75 3.79 0.89 4.79 1.43 -0.65 -4.40 118.68 121.78 2kay s LEU 29 Ca 0.30 0.01 -0.11 0.00 -1.03 0.00 0.00 54.13 53.30 2kay s LEU 29 Cb -0.11 -3.12 0.13 0.00 0.03 0.00 0.00 46.19 43.12 2kay s LEU 29 CO 0.22 -1.29 1.10 -0.55 0.23 0.00 0.00 176.35 176.06 2kay s SER 30 N 2.72 3.39 0.40 2.29 0.15 -1.26 -0.71 113.70 120.68 2kay s SER 30 Ca 0.39 1.77 0.21 0.00 0.70 0.00 0.00 55.95 59.01 2kay s SER 30 Cb -0.09 -2.39 1.19 0.00 -1.71 0.00 0.00 66.02 63.01 2kay s SER 30 CO 0.25 -2.73 1.72 -0.09 1.20 0.00 0.00 173.24 173.58 2kay h ARG 31 N -1.61 0.30 0.02 5.44 2.43 -1.04 0.23 114.38 120.14 2kay h ARG 31 Ca -0.47 -0.02 -0.22 0.00 -0.81 0.00 0.00 59.98 58.46 2kay h ARG 31 Cb 1.27 -0.07 -0.02 0.00 -0.42 0.00 0.00 29.97 30.73 2kay h ARG 31 CO 0.50 0.20 -1.02 -0.22 -1.51 0.00 0.00 179.97 177.91 2kay h LYS 32 N 0.31 0.04 -0.16 0.20 3.11 -1.91 -2.02 116.57 116.14 2kay h LYS 32 Ca 0.67 -0.07 -0.12 0.00 -2.81 0.00 0.00 60.65 58.31 2kay h LYS 32 Cb 1.81 0.03 -0.01 0.00 -1.00 0.00 0.00 32.23 33.05 2kay h LYS 32 CO -0.36 1.02 -0.42 0.93 -2.81 0.00 0.00 179.45 177.82 2kay h GLU 33 N 0.01 0.38 0.27 1.90 5.08 -0.99 -0.45 114.58 120.79 2kay h GLU 33 Ca -0.03 -0.19 -0.01 0.00 -1.00 0.00 0.00 59.36 58.13 2kay h GLU 33 Cb 1.78 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.03 2kay h GLU 33 CO 0.14 0.74 -0.13 1.25 -1.00 0.00 0.00 179.01 180.01 2kay h LEU 34 N 0.32 -0.31 -0.61 1.33 7.12 -0.97 0.15 115.31 122.33 2kay h LEU 34 Ca 0.03 -0.14 0.12 0.00 0.13 0.00 0.00 57.88 58.01 2kay h LEU 34 Cb 0.87 0.08 -0.09 0.00 -0.53 0.00 0.00 40.66 40.99 2kay h LEU 34 CO 0.07 -0.02 0.09 0.11 -0.13 0.00 0.00 178.44 178.56 2kay h LYS 35 N -0.60 0.21 0.13 1.25 1.57 -1.35 -0.84 116.57 116.94 2kay h LYS 35 Ca -0.04 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.73 2kay h LYS 35 Cb 0.43 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.69 2kay h LYS 35 CO 0.06 0.14 -0.17 1.49 -0.57 0.00 0.00 179.45 180.40 2kay h GLU 36 N 0.21 -0.30 -0.48 3.15 4.57 -0.93 -0.14 114.58 120.66 2kay h GLU 36 Ca 0.32 0.02 0.10 0.00 -1.18 0.00 0.00 59.36 58.62 2kay h GLU 36 Cb 0.51 0.07 -0.10 0.00 -0.16 0.00 0.00 28.75 29.07 2kay h GLU 36 CO -0.45 -0.20 -0.19 1.25 -1.18 0.00 0.00 179.01 178.24 2kay h LEU 37 N -0.31 -0.67 0.75 1.64 5.85 -0.54 0.14 115.31 122.16 2kay h LEU 37 Ca -0.02 0.17 -0.04 0.00 0.84 0.00 0.00 57.88 58.84 2kay h LEU 37 Cb 0.28 0.38 0.01 0.00 0.37 0.00 0.00 40.66 41.70 2kay h LEU 37 CO -0.04 -0.22 -0.36 0.40 -0.34 0.00 0.00 178.44 177.87 2kay h ILE 38 N -0.09 0.23 -0.10 4.05 2.04 -1.20 0.12 117.51 122.56 2kay h ILE 38 Ca 0.23 -0.08 -0.00 0.00 1.00 0.00 0.00 64.86 66.01 2kay h ILE 38 Cb 0.44 0.25 -0.01 0.00 -0.74 0.00 0.00 36.82 36.76 2kay h ILE 38 CO -0.54 0.01 0.04 0.50 0.00 0.00 0.00 178.15 178.15 2kay h LYS 39 N -1.07 0.13 0.16 2.37 1.63 -0.56 0.05 116.57 119.29 2kay h LYS 39 Ca -0.10 -0.01 -0.01 0.00 -0.85 0.00 0.00 60.65 59.68 2kay h LYS 39 Cb 0.79 -0.03 0.00 0.00 -0.60 0.00 0.00 32.23 32.39 2kay h LYS 39 CO 0.17 0.11 -0.08 0.87 -3.45 0.00 0.00 179.45 177.08 2kay h LYS 40 N 0.13 -0.20 -0.29 1.90 1.79 -0.69 -3.35 116.57 115.87 2kay h LYS 40 Ca 0.03 0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.52 2kay h LYS 40 Cb 0.03 0.05 0.00 0.00 -1.58 0.00 0.00 32.23 30.73 2kay h LYS 40 CO -0.00 0.03 0.00 -1.91 -1.08 0.00 0.00 179.45 176.49 2kay n GLU 41 N -4.90 2.18 -2.68 3.15 2.13 0.41 -4.21 120.64 116.72 2kay n GLU 41 Ca -0.05 -1.88 -0.09 0.00 0.66 0.00 0.00 57.16 55.80 2kay n GLU 41 Cb 0.16 -1.31 0.04 0.00 0.27 0.00 0.00 31.44 30.61 2kay n GLU 41 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 2kay n LEU 42 N 0.75 0.94 -2.31 4.31 4.77 -0.01 -5.00 117.00 120.46 2kay n LEU 42 Ca 0.12 -3.70 -0.10 0.00 -0.03 0.00 0.00 56.01 52.30 2kay n LEU 42 Cb 0.42 0.38 -0.10 0.00 -2.33 0.00 0.00 43.42 41.79 2kay n LEU 42 CO 0.09 1.62 1.42 0.00 -1.33 0.00 0.00 177.39 179.20 2kay s LEU 44 N 0.02 4.00 0.51 0.00 2.01 -1.26 -5.00 118.68 118.96 2kay s LEU 44 Ca 0.44 1.17 0.29 0.00 0.01 0.00 0.00 54.13 56.04 2kay s LEU 44 Cb 0.20 -3.99 1.36 0.00 0.01 0.00 0.00 46.19 43.77 2kay s LEU 44 CO -0.01 -0.25 2.01 1.23 1.01 0.00 0.00 176.35 180.35 2kay h GLY 45 N 1.96 0.00 -1.73 -3.19 0.00 -2.02 -0.77 103.07 97.32 2kay h GLY 45 Ca -0.47 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.86 2kay h GLY 45 CO 0.65 0.00 0.00 -2.21 0.00 0.00 0.00 176.54 174.98 2kay n GLU 46 N -3.45 2.24 -2.55 4.80 4.07 -1.26 -4.68 120.64 119.81 2kay n GLU 46 Ca -0.01 -1.81 -0.43 0.00 -0.06 0.00 0.00 57.16 54.85 2kay n GLU 46 Cb 0.29 -1.47 0.00 0.00 -0.06 0.00 0.00 31.44 30.20 2kay n GLU 46 CO 0.00 0.00 0.00 -0.12 -0.06 0.00 0.00 177.13 176.95 2kay n MET 47 N 1.17 3.22 -4.10 5.31 1.56 -0.30 -4.72 117.12 119.26 2kay n MET 47 Ca 0.15 -3.34 -0.10 0.00 -0.27 0.00 0.00 57.70 54.14 2kay n MET 47 Cb 0.56 -3.34 -0.08 0.00 2.15 0.00 0.00 33.22 32.50 2kay n MET 47 CO 0.00 0.00 0.00 0.21 -0.73 0.00 0.00 175.97 175.45 2kay s LYS 48 N 3.32 1.19 0.20 2.12 2.20 -1.26 -4.78 119.74 122.73 2kay s LYS 48 Ca 0.50 -1.42 -0.10 0.00 -0.36 0.00 0.00 55.97 54.59 2kay s LYS 48 Cb 0.04 0.32 0.15 0.00 -1.51 0.00 0.00 37.83 36.83 2kay s LYS 48 CO 0.04 -0.42 1.85 0.93 -0.36 0.00 0.00 175.35 177.40 2kay h GLU 49 N 2.59 1.00 0.00 4.03 4.39 -1.97 0.23 114.58 124.84 2kay h GLU 49 Ca -0.33 -0.08 0.00 0.00 0.34 0.00 0.00 59.36 59.29 2kay h GLU 49 Cb 1.23 -0.21 0.00 0.00 -0.10 0.00 0.00 28.75 29.67 2kay h GLU 49 CO 0.50 0.69 0.00 0.43 -1.16 0.00 0.00 179.01 179.47 2kay n SER 50 N -4.53 0.00 -0.06 1.42 7.64 -1.26 -1.54 113.62 115.29 2kay n SER 50 Ca 0.07 -0.20 -0.07 0.00 1.01 0.00 0.00 58.87 59.68 2kay n SER 50 Cb 0.05 -0.19 -0.08 0.00 -1.01 0.00 0.00 64.21 62.98 2kay n SER 50 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 2kay n SER 51 N -1.19 2.61 0.06 6.43 3.41 -0.24 -4.80 113.62 119.90 2kay n SER 51 Ca 0.11 -0.04 -0.19 0.00 -0.26 0.00 0.00 58.87 58.49 2kay n SER 51 Cb 0.12 0.29 -0.10 0.00 -0.26 0.00 0.00 64.21 64.27 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 0.00 1.31 -0.14 -1.33 2.04 -0.51 -2.45 117.51 116.43 2kay h ILE 52 Ca -0.30 -2.34 -0.15 0.00 1.00 0.00 0.00 64.86 63.07 2kay h ILE 52 Cb 1.58 2.45 -0.01 0.00 -0.74 0.00 0.00 36.82 40.10 2kay h ILE 52 CO -0.01 0.72 -0.54 -0.78 0.00 0.00 0.00 178.15 177.53 2kay h ASP 53 N 0.34 0.44 0.86 1.72 3.58 -1.51 0.13 116.42 121.99 2kay h ASP 53 Ca -0.13 -0.23 -0.17 0.00 0.42 0.00 0.00 57.03 56.92 2kay h ASP 53 Cb 1.71 -0.13 -0.03 0.00 1.72 0.00 0.00 39.33 42.61 2kay h ASP 53 CO 0.20 0.90 -1.23 0.44 -2.88 0.00 0.00 179.24 176.67 2kay h ASP 54 N 0.31 0.00 -0.57 2.28 5.19 -1.80 -2.78 116.42 119.06 2kay h ASP 54 Ca 0.01 0.00 0.02 0.00 -0.62 0.00 0.00 57.03 56.43 2kay h ASP 54 Cb 1.04 0.00 -0.03 0.00 0.18 0.00 0.00 39.33 40.52 2kay h ASP 54 CO 0.09 0.63 0.36 0.25 -3.12 0.00 0.00 179.24 177.45 2kay h LEU 55 N 0.00 0.60 -0.25 1.55 5.85 -1.40 -0.43 115.31 121.23 2kay h LEU 55 Ca -0.13 -0.01 0.02 0.00 0.84 0.00 0.00 57.88 58.60 2kay h LEU 55 Cb 1.60 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 42.47 2kay h LEU 55 CO 0.06 0.42 0.10 -0.03 -0.34 0.00 0.00 178.44 178.66 2kay h MET 56 N 0.72 0.22 -0.46 1.25 4.05 -0.69 0.27 114.93 120.29 2kay h MET 56 Ca 0.22 -0.01 0.05 0.00 -0.28 0.00 0.00 59.70 59.68 2kay h MET 56 Cb -0.02 -0.05 -0.03 0.00 -0.80 0.00 0.00 31.60 30.70 2kay h MET 56 CO -0.08 0.15 0.31 0.87 0.23 0.00 0.00 176.91 178.39 2kay h LYS 57 N 0.23 0.39 0.00 0.39 1.57 -1.40 0.33 116.57 118.08 2kay h LYS 57 Ca 0.11 -0.02 -0.14 0.00 -1.87 0.00 0.00 60.65 58.72 2kay h LYS 57 Cb 0.06 -0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.26 2kay h LYS 57 CO -0.10 0.26 -0.67 1.03 -0.57 0.00 0.00 179.45 179.40 2kay h SER 58 N 0.40 0.00 1.30 0.86 0.87 0.35 -3.27 113.55 114.06 2kay h SER 58 Ca 0.20 0.00 -0.13 0.00 -1.23 0.00 0.00 61.79 60.63 2kay h SER 58 Cb 0.27 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.21 2kay h SER 58 CO -0.05 0.67 -0.71 -0.07 -0.53 0.00 0.00 176.83 176.14 2kay h LEU 59 N 0.00 0.00 -9.25 2.23 3.38 -0.01 -3.43 115.31 108.23 2kay h LEU 59 Ca -0.01 0.00 -0.55 0.00 0.09 0.00 0.00 57.88 57.41 2kay h LEU 59 Cb 1.48 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 42.21 2kay h LEU 59 CO 0.09 0.59 1.02 -0.62 0.09 0.00 0.00 178.44 179.60 2kay s ASP 60 N -6.39 6.75 0.00 -0.43 2.15 0.06 -4.77 116.67 114.04 2kay s ASP 60 Ca 0.02 2.11 0.14 0.00 0.43 0.00 0.00 52.55 55.26 2kay s ASP 60 Cb 0.08 -2.54 0.66 0.00 -0.30 0.00 0.00 42.92 40.82 2kay s ASP 60 CO 0.77 -0.87 1.45 0.29 -0.17 0.00 0.00 175.17 176.64 2kay n LYS 61 N 6.80 1.35 0.00 4.34 4.01 -1.26 -4.70 118.16 128.69 2kay n LYS 61 Ca 0.16 -0.53 0.00 0.00 -0.51 0.00 0.00 58.31 57.43 2kay n LYS 61 Cb 0.43 -1.26 0.00 0.00 -0.51 0.00 0.00 35.03 33.69 2kay n LYS 61 CO 0.00 0.00 0.00 0.27 -1.11 0.00 0.00 177.40 176.56 2kay n ASN 62 N -0.19 0.00 0.00 4.39 6.94 -1.26 -5.14 115.26 120.00 2kay n ASN 62 Ca 0.12 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.68 2kay n ASN 62 Cb 0.17 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.59 2kay n ASN 62 CO 0.00 0.00 0.00 -1.20 -1.03 0.00 0.00 177.26 175.03 2kay n SER 63 N -0.39 0.00 0.00 0.53 7.64 -1.26 -5.09 113.62 115.04 2kay n SER 63 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 2kay n SER 63 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 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 0.00 0.00 6.43 5.68 -1.26 -5.02 116.55 122.38 2kay n ASP 64 Ca 0.00 -0.36 0.00 0.00 -0.50 0.00 0.00 54.79 53.93 2kay n ASP 64 Cb 0.00 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 39.98 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 0.00 -0.28 -4.30 0.11 6.02 -1.26 -4.99 117.38 112.69 2kay n GLN 65 Ca 0.00 0.07 -0.35 0.00 -0.01 0.00 0.00 57.00 56.71 2kay n GLN 65 Cb 0.09 -4.19 -0.09 0.00 1.02 0.00 0.00 30.24 27.06 2kay n GLN 65 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.06 174.84 2kay s GLU 66 N -0.94 3.17 -0.55 -1.09 0.41 -1.26 -0.29 118.70 118.15 2kay s GLU 66 Ca 0.00 -0.39 -0.12 0.00 -0.41 0.00 0.00 54.97 54.06 2kay s GLU 66 Cb 0.00 -2.87 0.14 0.00 -1.78 0.00 0.00 34.13 29.61 2kay s GLU 66 CO 0.00 0.64 0.46 0.42 -0.49 0.00 0.00 175.26 176.28 2kay s ILE 67 N -0.69 4.71 0.79 -1.63 -1.09 0.11 -4.74 121.20 118.67 2kay s ILE 67 Ca 0.11 -1.82 -0.12 0.00 -2.23 0.00 0.00 60.65 56.58 2kay s ILE 67 Cb -0.12 -4.04 0.07 0.00 -1.58 0.00 0.00 42.46 36.79 2kay s ILE 67 CO 0.02 -0.85 1.15 -0.62 -1.23 0.00 0.00 174.94 173.42 2kay s ASP 68 N 2.85 3.92 0.59 3.58 -1.08 -1.26 -1.63 116.67 123.65 2kay s ASP 68 Ca 0.07 2.16 0.29 0.00 -0.52 0.00 0.00 52.55 54.55 2kay s ASP 68 Cb -0.25 -2.56 1.64 0.00 -1.46 0.00 0.00 42.92 40.29 2kay s ASP 68 CO -0.00 -2.43 2.06 0.15 0.52 0.00 0.00 175.17 175.47 2kay h PHE 69 N -0.95 0.00 0.08 -5.34 3.57 -1.99 0.19 116.94 112.50 2kay h PHE 69 Ca -0.45 0.00 -0.32 0.00 3.53 0.00 0.00 57.97 60.73 2kay h PHE 69 Cb 1.27 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.99 2kay h PHE 69 CO 0.51 0.00 -1.69 0.87 -2.23 0.00 0.00 178.31 175.77 2kay h LYS 70 N 0.00 0.18 -0.30 1.11 1.57 -1.95 -3.30 116.57 113.87 2kay h LYS 70 Ca 0.10 -0.31 0.06 0.00 -1.87 0.00 0.00 60.65 58.63 2kay h LYS 70 Cb 0.60 0.11 -0.06 0.00 0.08 0.00 0.00 32.23 32.97 2kay h LYS 70 CO -0.00 0.97 -0.06 0.93 -0.57 0.00 0.00 179.45 180.72 2kay h GLU 71 N 0.05 0.01 -1.01 3.15 5.08 -1.42 -3.00 114.58 117.45 2kay h GLU 71 Ca -0.30 -0.00 0.27 0.00 -1.00 0.00 0.00 59.36 58.34 2kay h GLU 71 Cb 2.01 -0.00 -0.06 0.00 0.50 0.00 0.00 28.75 31.20 2kay h GLU 71 CO 0.12 0.01 0.70 -0.92 -1.00 0.00 0.00 179.01 177.92 2kay h TYR 72 N 0.02 0.24 -0.15 4.33 3.20 -0.82 0.51 116.97 124.30 2kay h TYR 72 Ca 0.15 0.01 0.04 0.00 3.14 0.00 0.00 58.73 62.07 2kay h TYR 72 Cb 0.22 -0.07 -0.01 0.00 1.54 0.00 0.00 36.73 38.41 2kay h TYR 72 CO -0.28 0.04 0.14 0.66 -1.64 0.00 0.00 178.16 177.08 2kay h SER 73 N 0.16 0.00 0.70 -2.11 4.64 -1.60 -2.06 113.55 113.27 2kay h SER 73 Ca 0.51 0.00 -0.15 0.00 -0.47 0.00 0.00 61.79 61.68 2kay h SER 73 Cb 1.72 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.79 2kay h SER 73 CO -0.10 0.00 -0.70 1.62 -0.87 0.00 0.00 176.83 176.78 2kay h VAL 74 N 0.00 1.50 -0.00 0.95 3.04 -1.06 0.33 116.25 121.01 2kay h VAL 74 Ca 0.07 -2.40 -0.00 0.00 -1.01 0.00 0.00 66.70 63.36 2kay h VAL 74 Cb 0.35 2.29 -0.00 0.00 -2.01 0.00 0.00 31.29 31.92 2kay h VAL 74 CO -0.00 0.69 0.00 0.15 -1.01 0.00 0.00 177.57 177.40 2kay h PHE 75 N 0.00 0.01 -0.62 3.17 3.57 -1.53 -2.37 116.94 119.17 2kay h PHE 75 Ca -0.01 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.48 2kay h PHE 75 Cb 1.24 -0.00 -0.03 0.00 2.79 0.00 0.00 35.95 39.95 2kay h PHE 75 CO 0.00 0.25 0.35 -0.07 -2.23 0.00 0.00 178.31 176.61 2kay h LEU 76 N -0.24 0.76 0.32 0.59 3.38 -1.28 -1.31 115.31 117.52 2kay h LEU 76 Ca 0.00 -0.05 -0.02 0.00 0.09 0.00 0.00 57.88 57.90 2kay h LEU 76 Cb 0.25 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.81 2kay h LEU 76 CO 0.00 0.60 -0.15 0.74 0.09 0.00 0.00 178.44 179.72 2kay h THR 77 N 0.86 0.68 -0.44 0.22 2.02 -0.89 -0.79 112.91 114.59 2kay h THR 77 Ca 0.22 0.00 -0.10 0.00 0.77 0.00 0.00 66.41 67.30 2kay h THR 77 Cb 0.01 0.68 -0.02 0.00 -1.74 0.00 0.00 68.15 67.08 2kay h THR 77 CO -0.04 0.00 -0.14 0.24 0.37 0.00 0.00 175.52 175.95 2kay h MET 78 N -0.43 0.81 -0.24 6.66 2.86 -1.04 -2.28 114.93 121.26 2kay h MET 78 Ca -0.04 -0.29 0.00 0.00 -2.06 0.00 0.00 59.70 57.31 2kay h MET 78 Cb 0.33 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 31.92 2kay h MET 78 CO 0.07 0.91 0.15 -0.07 1.06 0.00 0.00 176.91 179.03 2kay h LEU 79 N 0.72 0.29 -1.03 1.22 3.38 -1.22 -2.36 115.31 116.31 2kay h LEU 79 Ca 0.11 -0.03 0.10 0.00 0.09 0.00 0.00 57.88 58.15 2kay h LEU 79 Cb 0.64 -0.07 -0.08 0.00 0.09 0.00 0.00 40.66 41.24 2kay h LEU 79 CO 0.04 0.23 0.63 0.00 0.09 0.00 0.00 178.44 179.44 2kay h MET 81 N 1.04 0.33 -0.15 0.00 2.86 -1.23 -3.02 114.93 114.76 2kay h MET 81 Ca 0.47 -0.18 -0.05 0.00 -2.06 0.00 0.00 59.70 57.89 2kay h MET 81 Cb 0.40 0.01 -0.00 0.00 0.06 0.00 0.00 31.60 32.06 2kay h MET 81 CO -0.23 0.74 -0.08 0.00 1.06 0.00 0.00 176.91 178.40 2kay h ALA 82 N 1.23 0.21 0.00 6.32 0.00 -0.77 -2.57 119.26 123.69 2kay h ALA 82 Ca 0.01 -0.28 -0.04 0.00 0.00 0.00 0.00 54.91 54.61 2kay h ALA 82 Cb 0.94 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.67 2kay h ALA 82 CO 0.08 0.03 -0.18 1.88 0.00 0.00 0.00 179.25 181.06 2kay h TYR 83 N -0.01 0.00 -0.09 0.00 -1.99 -1.57 -2.82 116.97 110.49 2kay h TYR 83 Ca 0.03 0.00 -0.15 0.00 2.00 0.00 0.00 58.73 60.61 2kay h TYR 83 Cb 0.56 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.28 2kay h TYR 83 CO 0.07 0.18 -0.59 -0.97 -0.00 0.00 0.00 178.16 176.84 2kay h ASN 84 N 0.00 0.33 0.73 3.88 -1.24 -1.38 -2.50 115.58 115.40 2kay h ASN 84 Ca -0.00 -0.19 -0.22 0.00 0.71 0.00 0.00 56.30 56.61 2kay h ASN 84 Cb 0.55 -0.10 -0.01 0.00 0.73 0.00 0.00 38.32 39.49 2kay h ASN 84 CO 0.02 0.85 -0.99 -0.78 -1.29 0.00 0.00 177.43 175.25 2kay h ASP 85 N 0.22 0.20 -0.06 1.15 3.58 -1.29 -2.43 116.42 117.79 2kay h ASP 85 Ca -0.00 -0.19 0.04 0.00 0.42 0.00 0.00 57.03 57.30 2kay h ASP 85 Cb 1.10 -0.06 -0.05 0.00 1.72 0.00 0.00 39.33 42.04 2kay h ASP 85 CO 0.10 1.07 -0.30 -0.26 -2.88 0.00 0.00 179.24 176.96 2kay h PHE 86 N 0.06 -0.81 0.00 0.28 0.04 -1.55 -2.21 116.94 112.75 2kay h PHE 86 Ca -0.05 0.03 0.00 0.00 2.80 0.00 0.00 57.97 60.75 2kay h PHE 86 Cb 1.67 0.37 0.00 0.00 2.20 0.00 0.00 35.95 40.19 2kay h PHE 86 CO 0.03 -0.38 0.03 0.34 -0.60 0.00 0.00 178.31 177.72 2kay n PHE 87 N -5.40 0.73 0.77 -0.55 -0.00 -0.94 -0.73 117.46 111.34 2kay n PHE 87 Ca -0.04 0.38 0.12 0.00 -0.00 0.00 0.00 57.45 57.91 2kay n PHE 87 Cb 0.31 -1.09 0.17 0.00 -0.00 0.00 0.00 39.48 38.88 2kay n PHE 87 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.76 178.04 2kay n LEU 88 N -2.26 0.60 -0.11 -2.13 4.77 -0.85 -3.96 117.00 113.06 2kay n LEU 88 Ca -0.01 0.06 -0.15 0.00 -0.03 0.00 0.00 56.01 55.88 2kay n LEU 88 Cb 0.06 -0.19 -0.11 0.00 -2.33 0.00 0.00 43.42 40.85 2kay n LEU 88 CO 0.10 0.05 -1.22 -0.62 -1.33 0.00 0.00 177.39 174.37 2kay n GLU 89 N -1.80 0.66 -0.08 3.23 -0.58 0.09 -4.65 120.64 117.51 2kay n GLU 89 Ca 0.04 0.11 0.11 0.00 -0.42 0.00 0.00 57.16 57.00 2kay n GLU 89 Cb 0.39 -1.46 0.49 0.00 -0.57 0.00 0.00 31.44 30.29 2kay n GLU 89 CO 0.00 0.00 0.00 -0.44 -0.48 0.00 0.00 177.13 176.21 2kay h ASP 90 N 0.00 0.39 0.69 1.62 3.32 -1.17 -2.81 116.42 118.47 2kay h ASP 90 Ca -0.51 0.01 0.00 0.00 0.02 0.00 0.00 57.03 56.55 2kay h ASP 90 Cb 1.84 -0.08 0.00 0.00 0.22 0.00 0.00 39.33 41.32 2kay h ASP 90 CO -0.06 0.24 -0.13 -0.46 -1.72 0.00 0.00 179.24 177.11 2kay n ASN 91 N -4.47 0.21 0.00 6.45 2.04 -1.25 -5.08 115.26 113.15 2kay n ASN 91 Ca 0.09 0.01 0.00 0.00 -0.44 0.00 0.00 54.58 54.25 2kay n ASN 91 Cb 0.34 -0.22 0.00 0.00 -2.53 0.00 0.00 39.78 37.37 2kay n ASN 91 CO 0.00 0.00 0.00 2.29 -0.44 0.00 0.00 177.26 179.11