#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kay s GLU 2 N 0.00 0.10 0.98 0.03 8.01 -1.26 -5.15 118.70 121.41 2kay s GLU 2 Ca 0.00 -0.03 -0.11 0.00 0.01 0.00 0.00 54.97 54.84 2kay s GLU 2 Cb 0.00 -0.12 0.18 0.00 -4.31 0.00 0.00 34.13 29.89 2kay s GLU 2 CO 0.00 0.01 1.11 0.95 0.01 0.00 0.00 175.26 177.35 2kay s THR 3 N 0.05 2.09 0.34 3.63 -4.23 -1.26 -4.82 115.64 111.44 2kay s THR 3 Ca -0.00 0.03 0.37 0.00 -1.18 0.00 0.00 61.69 60.91 2kay s THR 3 Cb -0.01 -2.08 0.38 0.00 1.34 0.00 0.00 72.50 72.13 2kay s THR 3 CO -0.00 -0.04 2.13 1.55 -0.54 0.00 0.00 174.62 177.72 2kay h PRO 4 N -2.07 0.00 0.01 3.99 0.13 -2.01 -1.97 132.00 130.07 2kay h PRO 4 Ca -0.48 0.00 -0.13 0.00 -0.87 0.00 0.00 66.00 64.52 2kay h PRO 4 Cb 1.29 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.43 2kay h PRO 4 CO 0.44 0.00 -0.50 1.25 -0.23 0.00 0.00 178.00 178.97 2kay h LEU 5 N 0.00 0.42 -1.12 1.56 7.12 -1.98 0.30 115.31 121.61 2kay h LEU 5 Ca 0.00 -0.78 -0.01 0.00 0.13 0.00 0.00 57.88 57.22 2kay h LEU 5 Cb 0.08 -0.13 -0.04 0.00 -0.53 0.00 0.00 40.66 40.05 2kay h LEU 5 CO 0.00 1.15 0.40 -0.33 -0.13 0.00 0.00 178.44 179.53 2kay h GLU 6 N -0.25 1.01 -0.06 1.25 5.08 -1.86 0.45 114.58 120.20 2kay h GLU 6 Ca -0.06 -0.11 -0.11 0.00 -1.00 0.00 0.00 59.36 58.08 2kay h GLU 6 Cb 1.23 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 30.27 2kay h GLU 6 CO 0.10 0.74 -0.47 0.87 -1.00 0.00 0.00 179.01 179.24 2kay h LYS 7 N 1.02 0.15 -0.08 2.33 1.57 -1.39 -0.67 116.57 119.50 2kay h LYS 7 Ca 0.26 -0.08 -0.02 0.00 -1.87 0.00 0.00 60.65 58.94 2kay h LYS 7 Cb 0.02 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.33 2kay h LYS 7 CO -0.04 0.59 -0.02 0.00 -0.57 0.00 0.00 179.45 179.41 2kay h ALA 8 N 1.40 0.11 -0.34 3.86 0.00 0.16 0.74 119.26 125.18 2kay h ALA 8 Ca 0.01 -0.22 0.03 0.00 0.00 0.00 0.00 54.91 54.73 2kay h ALA 8 Cb 0.89 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.62 2kay h ALA 8 CO 0.07 -0.16 0.15 -0.07 0.00 0.00 0.00 179.25 179.24 2kay h LEU 9 N -0.19 0.21 -0.40 0.00 3.38 -0.94 0.57 115.31 117.93 2kay h LEU 9 Ca 0.02 0.02 0.07 0.00 0.09 0.00 0.00 57.88 58.08 2kay h LEU 9 Cb 0.44 -0.01 -0.06 0.00 0.09 0.00 0.00 40.66 41.11 2kay h LEU 9 CO 0.01 0.16 0.03 0.74 0.09 0.00 0.00 178.44 179.47 2kay h THR 10 N 0.32 0.73 -0.35 0.22 2.02 -1.10 0.33 112.91 115.08 2kay h THR 10 Ca 0.15 -0.05 -0.09 0.00 0.77 0.00 0.00 66.41 67.19 2kay h THR 10 Cb 0.08 0.57 -0.02 0.00 -1.74 0.00 0.00 68.15 67.05 2kay h THR 10 CO -0.12 0.03 -0.16 0.74 0.37 0.00 0.00 175.52 176.38 2kay h THR 11 N 0.15 1.25 -0.16 3.16 2.02 -0.38 0.15 112.91 119.09 2kay h THR 11 Ca 0.20 -1.17 -0.07 0.00 0.77 0.00 0.00 66.41 66.14 2kay h THR 11 Cb 0.26 1.16 -0.00 0.00 -1.74 0.00 0.00 68.15 67.84 2kay h THR 11 CO -0.30 0.39 -0.17 -0.03 0.37 0.00 0.00 175.52 175.77 2kay h MET 12 N 0.56 0.41 0.00 6.66 -1.53 -0.48 -2.21 114.93 118.34 2kay h MET 12 Ca 0.09 -0.22 -0.05 0.00 -3.44 0.00 0.00 59.70 56.08 2kay h MET 12 Cb 0.60 0.01 -0.01 0.00 -0.55 0.00 0.00 31.60 31.65 2kay h MET 12 CO 0.04 0.78 -0.26 -0.24 0.14 0.00 0.00 176.91 177.38 2kay h VAL 13 N 0.05 1.16 0.39 -5.77 3.04 -0.83 -2.25 116.25 112.04 2kay h VAL 13 Ca 0.02 -0.89 -0.02 0.00 -1.01 0.00 0.00 66.70 64.80 2kay h VAL 13 Cb 0.72 1.48 0.00 0.00 -2.01 0.00 0.00 31.29 31.48 2kay h VAL 13 CO 0.04 0.25 -0.19 0.74 -1.01 0.00 0.00 177.57 177.41 2kay h THR 14 N 0.00 0.60 -0.67 3.17 2.02 -0.79 0.94 112.91 118.18 2kay h THR 14 Ca -0.00 -0.33 0.01 0.00 0.77 0.00 0.00 66.41 66.86 2kay h THR 14 Cb 0.46 0.76 -0.03 0.00 -1.74 0.00 0.00 68.15 67.60 2kay h THR 14 CO 0.03 0.06 0.44 0.71 0.37 0.00 0.00 175.52 177.14 2kay h THR 15 N -0.72 1.17 0.28 3.16 1.35 -1.40 -1.77 112.91 114.98 2kay h THR 15 Ca -0.05 -0.31 -0.01 0.00 -0.55 0.00 0.00 66.41 65.48 2kay h THR 15 Cb 0.50 0.18 0.00 0.00 -1.73 0.00 0.00 68.15 67.11 2kay h THR 15 CO 0.09 0.17 -0.13 0.15 -0.25 0.00 0.00 175.52 175.54 2kay h PHE 16 N 0.91 -0.34 0.00 4.73 3.57 -1.14 -0.16 116.94 124.50 2kay h PHE 16 Ca 0.25 -0.01 -0.05 0.00 3.53 0.00 0.00 57.97 61.69 2kay h PHE 16 Cb -0.11 0.11 -0.01 0.00 2.79 0.00 0.00 35.95 38.74 2kay h PHE 16 CO 0.00 0.01 -0.22 1.25 -2.23 0.00 0.00 178.31 177.12 2kay h HIS 17 N -0.77 0.00 0.00 0.41 2.76 -0.81 -0.05 115.15 116.69 2kay h HIS 17 Ca -0.04 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.13 2kay h HIS 17 Cb 0.50 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.46 2kay h HIS 17 CO 0.04 0.22 0.00 1.17 -1.30 0.00 0.00 177.93 178.06 2kay n LYS 18 N -4.20 0.00 0.26 5.26 4.81 -0.67 -3.81 118.16 119.82 2kay n LYS 18 Ca -0.02 0.46 0.12 0.00 -0.87 0.00 0.00 58.31 58.00 2kay n LYS 18 Cb 0.28 -1.38 0.68 0.00 0.02 0.00 0.00 35.03 34.63 2kay n LYS 18 CO 0.00 0.00 0.00 1.88 1.17 0.00 0.00 177.40 180.45 2kay h TYR 19 N 0.00 0.00 0.00 5.64 0.05 -0.93 -1.44 116.97 120.30 2kay h TYR 19 Ca 0.00 0.00 -0.00 0.00 0.05 0.00 0.00 58.73 58.78 2kay h TYR 19 Cb 0.00 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 37.74 2kay h TYR 19 CO 0.18 0.14 -0.01 1.03 -1.05 0.00 0.00 178.16 178.45 2kay h SER 20 N 0.00 0.00 -0.35 3.88 0.87 -1.15 -2.01 113.55 114.78 2kay h SER 20 Ca -0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 2kay h SER 20 Cb 0.39 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.35 2kay h SER 20 CO 0.02 0.01 0.00 0.61 -0.53 0.00 0.00 176.83 176.94 2kay n GLY 21 N -1.36 1.21 0.22 5.77 0.00 -0.54 -3.93 105.19 106.57 2kay n GLY 21 Ca -0.03 -0.60 -0.06 0.00 0.00 0.00 0.00 46.02 45.33 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 3.47 0.68 -3.85 1.61 2.47 -1.39 -3.46 114.38 113.91 2kay h ARG 22 Ca 0.00 -0.04 -0.09 0.00 -1.26 0.00 0.00 59.98 58.59 2kay h ARG 22 Cb 0.77 -0.15 -0.14 0.00 -1.65 0.00 0.00 29.97 28.80 2kay h ARG 22 CO 0.00 0.45 -0.38 -1.21 0.56 0.00 0.00 179.97 179.39 2kay s GLU 23 N -6.15 0.89 6.87 0.04 8.01 -1.26 -5.05 118.70 122.06 2kay s GLU 23 Ca -0.13 -1.02 0.00 0.00 0.01 0.00 0.00 54.97 53.83 2kay s GLU 23 Cb 0.13 0.34 0.00 0.00 -4.31 0.00 0.00 34.13 30.29 2kay s GLU 23 CO 0.75 -0.29 0.00 0.41 0.01 0.00 0.00 175.26 176.14 2kay n GLY 24 N -0.08 3.56 3.66 -1.39 0.00 -1.26 -4.37 105.19 105.31 2kay n GLY 24 Ca -0.13 -0.04 -0.50 0.00 0.00 0.00 0.00 46.02 45.34 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 4.95 2.82 -0.11 1.61 7.64 -1.26 -4.88 113.62 124.37 2kay n SER 25 Ca 0.00 1.05 0.15 0.00 1.01 0.00 0.00 58.87 61.08 2kay n SER 25 Cb 0.00 -1.32 0.72 0.00 -1.01 0.00 0.00 64.21 62.60 2kay n SER 25 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 2kay n LYS 26 N 4.59 0.87 -0.01 1.43 0.00 -1.25 -3.46 118.16 120.32 2kay n LYS 26 Ca 0.21 -0.23 -0.14 0.00 0.00 0.00 0.00 58.31 58.15 2kay n LYS 26 Cb 0.25 -1.50 -0.14 0.00 0.00 0.00 0.00 35.03 33.64 2kay n LYS 26 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.40 177.33 2kay h LEU 27 N 0.56 0.18 -9.02 3.14 4.07 -1.90 -3.36 115.31 108.97 2kay h LEU 27 Ca 0.00 -0.40 -0.46 0.00 0.08 0.00 0.00 57.88 57.10 2kay h LEU 27 Cb 0.26 -0.06 -0.14 0.00 1.08 0.00 0.00 40.66 41.80 2kay h LEU 27 CO 0.00 1.35 -0.69 0.42 -1.08 0.00 0.00 178.44 178.45 2kay s THR 28 N -2.58 1.55 -0.39 0.22 -4.23 -1.23 -4.91 115.64 104.08 2kay s THR 28 Ca -0.12 -2.13 -0.07 0.00 -1.18 0.00 0.00 61.69 58.20 2kay s THR 28 Cb 0.07 -2.31 0.07 0.00 1.34 0.00 0.00 72.50 71.68 2kay s THR 28 CO 0.81 -0.39 0.19 -0.76 -0.54 0.00 0.00 174.62 173.92 2kay s LEU 29 N -3.38 4.85 0.62 4.79 2.01 -1.22 -4.59 118.68 121.76 2kay s LEU 29 Ca 0.27 -1.50 -0.08 0.00 0.01 0.00 0.00 54.13 52.84 2kay s LEU 29 Cb 0.03 -1.90 0.01 0.00 0.01 0.00 0.00 46.19 44.33 2kay s LEU 29 CO 0.10 -0.46 0.95 -0.55 1.01 0.00 0.00 176.35 177.40 2kay s SER 30 N 1.81 5.59 0.62 2.29 0.15 -1.26 -2.18 113.70 120.73 2kay s SER 30 Ca 0.02 0.85 0.38 0.00 0.70 0.00 0.00 55.95 57.90 2kay s SER 30 Cb -0.22 -1.80 2.10 0.00 -1.71 0.00 0.00 66.02 64.39 2kay s SER 30 CO 0.01 -1.12 2.29 -0.09 1.20 0.00 0.00 173.24 175.53 2kay h ARG 31 N -0.30 0.00 0.17 5.44 1.12 -2.00 0.24 114.38 119.06 2kay h ARG 31 Ca -0.45 0.00 -0.32 0.00 -1.11 0.00 0.00 59.98 58.10 2kay h ARG 31 Cb 1.25 0.00 0.01 0.00 -0.01 0.00 0.00 29.97 31.22 2kay h ARG 31 CO 0.62 0.01 -1.58 -0.22 -3.11 0.00 0.00 179.97 175.69 2kay h LYS 32 N 0.00 0.37 -0.28 0.20 3.11 -1.99 -3.12 116.57 114.87 2kay h LYS 32 Ca -0.00 -0.63 0.06 0.00 -2.81 0.00 0.00 60.65 57.26 2kay h LYS 32 Cb 0.06 0.23 -0.05 0.00 -1.00 0.00 0.00 32.23 31.47 2kay h LYS 32 CO 0.00 1.30 -0.07 0.93 -2.81 0.00 0.00 179.45 178.81 2kay h GLU 33 N -0.03 0.00 -0.27 1.90 5.08 -0.96 -0.12 114.58 120.19 2kay h GLU 33 Ca -0.31 -0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.01 2kay h GLU 33 Cb 1.99 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 31.23 2kay h GLU 33 CO 0.16 0.00 0.03 1.25 -1.00 0.00 0.00 179.01 179.44 2kay h LEU 34 N 0.00 0.45 -0.56 1.33 7.12 -1.22 -0.67 115.31 121.76 2kay h LEU 34 Ca 0.13 -0.28 -0.16 0.00 0.13 0.00 0.00 57.88 57.70 2kay h LEU 34 Cb 0.20 -0.12 -0.01 0.00 -0.53 0.00 0.00 40.66 40.20 2kay h LEU 34 CO -0.29 0.62 -0.67 0.07 -0.13 0.00 0.00 178.44 178.04 2kay h LYS 35 N 0.26 0.22 -0.50 1.25 2.10 -1.47 -1.90 116.57 116.53 2kay h LYS 35 Ca 0.08 -0.17 -0.01 0.00 -2.00 0.00 0.00 60.65 58.55 2kay h LYS 35 Cb 0.37 0.03 -0.02 0.00 -0.90 0.00 0.00 32.23 31.71 2kay h LYS 35 CO 0.01 0.81 0.26 1.49 -2.00 0.00 0.00 179.45 180.02 2kay h GLU 36 N 0.16 0.71 0.09 0.07 4.81 -0.90 -0.94 114.58 118.57 2kay h GLU 36 Ca -0.02 -0.09 0.00 0.00 -0.13 0.00 0.00 59.36 59.13 2kay h GLU 36 Cb 1.21 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 30.43 2kay h GLU 36 CO 0.10 0.57 -0.27 1.25 -0.73 0.00 0.00 179.01 179.93 2kay h LEU 37 N 0.67 -0.80 -0.57 1.64 5.85 -1.08 -3.20 115.31 117.81 2kay h LEU 37 Ca 0.18 0.08 0.07 0.00 0.84 0.00 0.00 57.88 59.05 2kay h LEU 37 Cb 0.08 0.29 -0.06 0.00 0.37 0.00 0.00 40.66 41.34 2kay h LEU 37 CO -0.03 -0.29 0.25 0.40 -0.34 0.00 0.00 178.44 178.44 2kay h ILE 38 N -0.40 0.86 -0.41 4.05 2.04 -1.28 -2.24 117.51 120.13 2kay h ILE 38 Ca -0.01 -0.16 0.12 0.00 1.00 0.00 0.00 64.86 65.81 2kay h ILE 38 Cb 0.39 0.35 -0.02 0.00 -0.74 0.00 0.00 36.82 36.81 2kay h ILE 38 CO -0.13 0.09 0.32 0.11 0.00 0.00 0.00 178.15 178.54 2kay h LYS 39 N 0.47 0.00 0.01 2.37 1.79 -1.17 -1.36 116.57 118.69 2kay h LYS 39 Ca 0.27 0.00 -0.37 0.00 -2.18 0.00 0.00 60.65 58.38 2kay h LYS 39 Cb 0.27 0.00 -0.06 0.00 -1.58 0.00 0.00 32.23 30.85 2kay h LYS 39 CO -0.24 0.00 -2.28 1.63 -1.08 0.00 0.00 179.45 177.48 2kay n LYS 40 N -4.21 0.68 -0.09 3.15 5.02 -0.89 -4.37 118.16 117.44 2kay n LYS 40 Ca 0.07 0.12 -0.18 0.00 -2.02 0.00 0.00 58.31 56.30 2kay n LYS 40 Cb 0.51 -1.58 -0.12 0.00 -0.02 0.00 0.00 35.03 33.83 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 0.01 0.00 -2.26 1.97 4.39 -1.13 -3.38 114.58 114.18 2kay h GLU 41 Ca -0.51 0.00 -0.66 0.00 0.34 0.00 0.00 59.36 58.53 2kay h GLU 41 Cb 2.08 0.00 -0.18 0.00 -0.10 0.00 0.00 28.75 30.55 2kay h GLU 41 CO 0.00 0.96 1.29 1.28 -1.16 0.00 0.00 179.01 181.38 2kay n LEU 42 N -4.52 7.28 -1.30 1.33 4.32 -0.54 -4.85 117.00 118.72 2kay n LEU 42 Ca -0.21 -4.62 0.00 0.00 -0.02 0.00 0.00 56.01 51.16 2kay n LEU 42 Cb 0.57 -1.25 0.00 0.00 -1.62 0.00 0.00 43.42 41.12 2kay n LEU 42 CO 0.25 1.90 0.78 0.00 -1.22 0.00 0.00 177.39 179.10 2kay n LEU 44 N 1.10 0.76 0.00 0.00 -0.00 -1.26 -4.95 117.00 112.66 2kay n LEU 44 Ca 0.00 -0.17 0.00 0.00 -0.00 0.00 0.00 56.01 55.84 2kay n LEU 44 Cb 0.49 -0.17 0.00 0.00 -0.00 0.00 0.00 43.42 43.74 2kay n LEU 44 CO 0.00 0.17 0.00 0.61 -0.00 0.00 0.00 177.39 178.17 2kay n GLY 45 N 1.46 0.62 0.00 1.47 0.00 -1.26 -5.06 105.19 102.42 2kay n GLY 45 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 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 -2.02 3.25 -3.54 1.61 0.00 -1.26 -4.84 120.64 113.83 2kay n GLU 46 Ca 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 57.16 56.92 2kay n GLU 46 Cb 0.00 0.00 0.07 0.00 0.00 0.00 0.00 31.44 31.51 2kay n GLU 46 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.13 175.80 2kay n MET 47 N 0.00 -7.64 -2.49 5.31 2.81 -1.26 -4.98 117.12 108.87 2kay n MET 47 Ca 0.00 0.84 -0.39 0.00 -1.81 0.00 0.00 57.70 56.33 2kay n MET 47 Cb 0.00 -5.87 -0.04 0.00 -0.71 0.00 0.00 33.22 26.60 2kay n MET 47 CO 0.00 0.00 0.00 0.15 1.51 0.00 0.00 175.97 177.63 2kay s LYS 48 N -6.26 4.50 0.30 0.03 1.02 -1.26 -4.84 119.74 113.22 2kay s LYS 48 Ca 0.56 1.72 0.05 0.00 0.02 0.00 0.00 55.97 58.32 2kay s LYS 48 Cb -0.25 -3.00 0.70 0.00 -0.52 0.00 0.00 37.83 34.76 2kay s LYS 48 CO 0.69 0.11 1.79 0.93 -0.92 0.00 0.00 175.35 177.95 2kay h GLU 49 N 3.43 0.80 0.00 1.68 4.39 -2.02 0.21 114.58 123.07 2kay h GLU 49 Ca -0.47 -0.05 -0.17 0.00 0.34 0.00 0.00 59.36 59.01 2kay h GLU 49 Cb 1.21 -0.18 -0.02 0.00 -0.10 0.00 0.00 28.75 29.66 2kay h GLU 49 CO 0.66 0.53 -0.82 0.66 -1.16 0.00 0.00 179.01 178.88 2kay h SER 50 N 0.82 0.00 -0.42 1.42 4.64 -2.02 -3.26 113.55 114.73 2kay h SER 50 Ca 0.56 0.00 0.11 0.00 -0.47 0.00 0.00 61.79 61.99 2kay h SER 50 Cb 0.80 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 62.87 2kay h SER 50 CO -0.35 0.82 0.30 -1.28 -0.87 0.00 0.00 176.83 175.44 2kay h SER 51 N 0.00 0.08 1.06 4.97 0.87 -0.96 -2.52 113.55 117.06 2kay h SER 51 Ca -0.01 0.00 -0.09 0.00 -1.23 0.00 0.00 61.79 60.47 2kay h SER 51 Cb 1.55 -0.01 -0.01 0.00 -0.44 0.00 0.00 62.40 63.48 2kay h SER 51 CO 0.11 0.05 -0.41 0.40 -0.53 0.00 0.00 176.83 176.44 2kay h ILE 52 N 0.09 0.85 0.01 2.23 2.04 -1.58 -0.72 117.51 120.42 2kay h ILE 52 Ca 0.20 -1.73 -0.27 0.00 1.00 0.00 0.00 64.86 64.07 2kay h ILE 52 Cb 0.68 2.08 -0.04 0.00 -0.74 0.00 0.00 36.82 38.80 2kay h ILE 52 CO -0.02 0.40 -1.49 0.44 0.00 0.00 0.00 178.15 177.49 2kay h ASP 53 N 0.00 0.02 0.21 1.72 3.32 -1.61 0.75 116.42 120.83 2kay h ASP 53 Ca -0.00 -0.03 -0.16 0.00 0.02 0.00 0.00 57.03 56.86 2kay h ASP 53 Cb 1.05 -0.01 -0.01 0.00 0.22 0.00 0.00 39.33 40.58 2kay h ASP 53 CO 0.05 1.03 -0.60 -0.78 -1.72 0.00 0.00 179.24 177.22 2kay h ASP 54 N 0.00 0.44 0.25 6.45 1.82 -1.52 -1.47 116.42 122.40 2kay h ASP 54 Ca -0.20 -0.25 -0.01 0.00 -0.39 0.00 0.00 57.03 56.18 2kay h ASP 54 Cb 1.94 -0.13 0.00 0.00 0.68 0.00 0.00 39.33 41.82 2kay h ASP 54 CO 0.10 0.94 -0.12 0.25 -1.61 0.00 0.00 179.24 178.80 2kay h LEU 55 N 0.29 -0.28 -0.41 2.28 5.85 -1.18 -2.95 115.31 118.91 2kay h LEU 55 Ca -0.00 -0.04 0.08 0.00 0.84 0.00 0.00 57.88 58.75 2kay h LEU 55 Cb 1.13 0.07 -0.07 0.00 0.37 0.00 0.00 40.66 42.16 2kay h LEU 55 CO 0.10 -0.15 -0.00 -0.03 -0.34 0.00 0.00 178.44 178.02 2kay h MET 56 N -0.40 0.10 -1.01 1.25 4.05 -0.72 0.77 114.93 118.97 2kay h MET 56 Ca -0.03 -0.01 0.29 0.00 -0.28 0.00 0.00 59.70 59.67 2kay h MET 56 Cb 0.30 -0.02 -0.04 0.00 -0.80 0.00 0.00 31.60 31.04 2kay h MET 56 CO 0.06 0.07 0.74 -0.22 0.23 0.00 0.00 176.91 177.78 2kay h LYS 57 N 0.10 0.00 0.00 0.39 3.11 -1.29 0.48 116.57 119.37 2kay h LYS 57 Ca 0.20 0.00 -0.29 0.00 -2.81 0.00 0.00 60.65 57.76 2kay h LYS 57 Cb 0.29 0.00 -0.05 0.00 -1.00 0.00 0.00 32.23 31.47 2kay h LYS 57 CO -0.34 0.00 -1.88 0.43 -2.81 0.00 0.00 179.45 174.85 2kay n SER 58 N -4.20 0.58 0.08 4.20 7.64 0.08 -4.27 113.62 117.72 2kay n SER 58 Ca 0.21 0.27 -0.07 0.00 1.01 0.00 0.00 58.87 60.30 2kay n SER 58 Cb 1.09 0.36 -0.07 0.00 -1.01 0.00 0.00 64.21 64.57 2kay n SER 58 CO 0.00 0.00 0.00 -0.07 -3.01 0.00 0.00 175.04 171.96 2kay h LEU 59 N 0.00 0.04 -6.45 -3.43 3.38 0.09 -3.39 115.31 105.55 2kay h LEU 59 Ca -0.34 -0.04 -0.65 0.00 0.09 0.00 0.00 57.88 56.94 2kay h LEU 59 Cb 1.99 -0.01 0.02 0.00 0.09 0.00 0.00 40.66 42.74 2kay h LEU 59 CO 0.06 0.97 2.45 -0.67 0.09 0.00 0.00 178.44 181.34 2kay n ASP 60 N -3.44 2.92 -0.16 -0.43 2.03 0.05 -4.32 116.55 113.19 2kay n ASP 60 Ca -0.01 -2.72 0.28 0.00 0.52 0.00 0.00 54.79 52.86 2kay n ASP 60 Cb 0.89 -1.29 0.72 0.00 -0.72 0.00 0.00 41.12 40.73 2kay n ASP 60 CO 0.00 0.00 0.00 0.50 -1.92 0.00 0.00 177.20 175.78 2kay h LYS 61 N 7.50 0.00 0.00 -0.67 3.64 -1.87 0.37 116.57 125.54 2kay h LYS 61 Ca 0.45 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.83 2kay h LYS 61 Cb 0.68 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.50 2kay h LYS 61 CO 1.91 0.00 -1.44 0.27 -2.27 0.00 0.00 179.45 177.92 2kay n ASN 62 N -4.21 0.45 -2.39 4.20 6.94 -1.26 -5.08 115.26 113.91 2kay n ASN 62 Ca 0.18 0.08 -0.01 0.00 -0.02 0.00 0.00 54.58 54.81 2kay n ASN 62 Cb 0.95 1.18 -0.01 0.00 -2.36 0.00 0.00 39.78 39.55 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 -2.37 -8.70 0.00 0.53 2.88 0.12 -5.11 113.62 100.97 2kay n SER 63 Ca -0.01 1.84 0.00 0.00 -1.33 0.00 0.00 58.87 59.37 2kay n SER 63 Cb 0.54 -5.29 0.00 0.00 -0.75 0.00 0.00 64.21 58.71 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 1.85 0.00 0.00 -3.46 5.68 -1.26 -5.07 116.55 114.28 2kay n ASP 64 Ca -0.05 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.24 2kay n ASP 64 Cb 0.07 0.00 0.00 0.00 -1.14 0.00 0.00 41.12 40.05 2kay n ASP 64 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2kay n GLN 65 N -1.19 0.00 -3.84 0.11 6.02 -1.26 -5.17 117.38 112.04 2kay n GLN 65 Ca 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 57.00 56.90 2kay n GLN 65 Cb 0.00 0.00 -0.04 0.00 1.02 0.00 0.00 30.24 31.22 2kay n GLN 65 CO 0.00 0.00 0.00 -1.83 -1.01 0.00 0.00 177.06 174.22 2kay s GLU 66 N -0.58 1.45 -0.43 -1.09 -1.05 -1.26 -4.59 118.70 111.15 2kay s GLU 66 Ca 0.00 -1.01 -0.16 0.00 -0.15 0.00 0.00 54.97 53.64 2kay s GLU 66 Cb 0.00 0.50 0.03 0.00 -0.44 0.00 0.00 34.13 34.23 2kay s GLU 66 CO 0.00 -0.61 0.40 0.42 0.95 0.00 0.00 175.26 176.42 2kay s ILE 67 N -3.93 5.15 0.68 1.83 -1.09 -0.92 -4.93 121.20 117.99 2kay s ILE 67 Ca 0.14 -0.58 -0.12 0.00 -2.23 0.00 0.00 60.65 57.86 2kay s ILE 67 Cb -0.01 -4.04 0.00 0.00 -1.58 0.00 0.00 42.46 36.83 2kay s ILE 67 CO 0.02 -0.45 1.06 -0.62 -1.23 0.00 0.00 174.94 173.72 2kay s ASP 68 N 1.98 5.41 0.26 3.58 -1.08 -1.26 -3.44 116.67 122.13 2kay s ASP 68 Ca 0.09 1.66 -0.03 0.00 -0.52 0.00 0.00 52.55 53.75 2kay s ASP 68 Cb -0.19 -2.50 0.56 0.00 -1.46 0.00 0.00 42.92 39.33 2kay s ASP 68 CO 0.11 -1.42 1.65 -0.26 0.52 0.00 0.00 175.17 175.77 2kay h PHE 69 N -0.54 0.17 0.00 -5.34 0.04 -1.97 0.16 116.94 109.46 2kay h PHE 69 Ca -0.44 0.05 0.00 0.00 2.80 0.00 0.00 57.97 60.38 2kay h PHE 69 Cb 1.21 0.05 0.00 0.00 2.20 0.00 0.00 35.95 39.41 2kay h PHE 69 CO 0.61 -0.20 0.00 0.36 -0.60 0.00 0.00 178.31 178.48 2kay n LYS 70 N -5.27 0.21 -0.06 1.51 2.85 -1.26 -1.44 118.16 114.71 2kay n LYS 70 Ca 0.17 0.12 -0.04 0.00 -1.05 0.00 0.00 58.31 57.51 2kay n LYS 70 Cb 0.56 -1.50 -0.01 0.00 -0.65 0.00 0.00 35.03 33.43 2kay n LYS 70 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 2kay n GLU 71 N -1.33 0.40 0.24 -1.58 1.02 0.31 -4.65 120.64 115.05 2kay n GLU 71 Ca 0.08 0.45 0.18 0.00 -0.02 0.00 0.00 57.16 57.85 2kay n GLU 71 Cb 0.16 -1.54 0.85 0.00 -0.02 0.00 0.00 31.44 30.89 2kay n GLU 71 CO 0.00 0.00 0.00 -0.92 1.18 0.00 0.00 177.13 177.39 2kay h TYR 72 N -0.87 0.00 -0.86 -0.32 3.20 -0.66 0.52 116.97 117.98 2kay h TYR 72 Ca 0.00 0.00 0.24 0.00 3.14 0.00 0.00 58.73 62.11 2kay h TYR 72 Cb 0.50 0.00 -0.04 0.00 1.54 0.00 0.00 36.73 38.73 2kay h TYR 72 CO -0.21 0.00 0.62 0.66 -1.64 0.00 0.00 178.16 177.58 2kay h SER 73 N 0.00 0.05 -0.10 -2.11 4.64 -1.49 -1.33 113.55 113.22 2kay h SER 73 Ca 0.07 0.01 -0.13 0.00 -0.47 0.00 0.00 61.79 61.27 2kay h SER 73 Cb 0.65 -0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.73 2kay h SER 73 CO -0.00 0.02 -0.37 1.62 -0.87 0.00 0.00 176.83 177.23 2kay h VAL 74 N 0.05 1.29 -0.18 0.95 3.04 -1.18 -0.91 116.25 119.31 2kay h VAL 74 Ca 0.42 -1.52 -0.00 0.00 -1.01 0.00 0.00 66.70 64.59 2kay h VAL 74 Cb 1.58 1.49 -0.01 0.00 -2.01 0.00 0.00 31.29 32.34 2kay h VAL 74 CO -0.03 0.48 0.10 0.15 -1.01 0.00 0.00 177.57 177.27 2kay h PHE 75 N 0.51 0.23 -0.49 3.17 3.57 -1.44 -0.60 116.94 121.89 2kay h PHE 75 Ca 0.05 -0.00 -0.04 0.00 3.53 0.00 0.00 57.97 61.51 2kay h PHE 75 Cb 0.87 -0.08 -0.02 0.00 2.79 0.00 0.00 35.95 39.51 2kay h PHE 75 CO 0.04 0.20 0.14 -0.07 -2.23 0.00 0.00 178.31 176.38 2kay h LEU 76 N 0.20 0.68 -0.18 0.59 3.38 -1.42 -2.03 115.31 116.54 2kay h LEU 76 Ca 0.06 -0.11 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 2kay h LEU 76 Cb 0.03 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.60 2kay h LEU 76 CO -0.01 0.66 0.00 0.74 0.09 0.00 0.00 178.44 179.92 2kay h THR 77 N 0.72 1.25 -0.71 0.22 2.02 -0.84 -1.21 112.91 114.36 2kay h THR 77 Ca 0.16 -0.85 0.05 0.00 0.77 0.00 0.00 66.41 66.54 2kay h THR 77 Cb 0.24 1.47 -0.05 0.00 -1.74 0.00 0.00 68.15 68.07 2kay h THR 77 CO -0.01 0.26 0.42 0.24 0.37 0.00 0.00 175.52 176.80 2kay h MET 78 N 0.06 0.77 -0.26 6.66 2.86 -0.93 -1.48 114.93 122.62 2kay h MET 78 Ca 0.05 -0.05 -0.06 0.00 -2.06 0.00 0.00 59.70 57.58 2kay h MET 78 Cb 0.38 -0.17 -0.01 0.00 0.06 0.00 0.00 31.60 31.86 2kay h MET 78 CO 0.01 0.51 -0.09 -0.07 1.06 0.00 0.00 176.91 178.33 2kay h LEU 79 N 0.79 0.52 -1.53 1.22 3.38 -1.28 -1.46 115.31 116.95 2kay h LEU 79 Ca 0.31 -0.38 0.01 0.00 0.09 0.00 0.00 57.88 57.90 2kay h LEU 79 Cb 0.13 -0.14 -0.02 0.00 0.09 0.00 0.00 40.66 40.72 2kay h LEU 79 CO -0.16 0.79 0.33 0.00 0.09 0.00 0.00 178.44 179.48 2kay h MET 81 N 0.65 0.35 -0.14 0.00 2.86 -1.15 -2.17 114.93 115.33 2kay h MET 81 Ca 0.18 -0.26 -0.04 0.00 -2.06 0.00 0.00 59.70 57.53 2kay h MET 81 Cb -0.05 0.04 -0.00 0.00 0.06 0.00 0.00 31.60 31.65 2kay h MET 81 CO -0.04 0.88 -0.07 0.00 1.06 0.00 0.00 176.91 178.74 2kay h ALA 82 N 1.06 0.20 0.00 6.32 0.00 -0.49 -2.23 119.26 124.12 2kay h ALA 82 Ca -0.01 -0.26 -0.06 0.00 0.00 0.00 0.00 54.91 54.57 2kay h ALA 82 Cb 1.18 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 2kay h ALA 82 CO 0.11 -0.01 -0.29 1.88 0.00 0.00 0.00 179.25 180.94 2kay h TYR 83 N -0.04 0.00 -0.02 0.00 0.05 -1.22 -2.07 116.97 113.67 2kay h TYR 83 Ca 0.03 0.00 -0.00 0.00 0.05 0.00 0.00 58.73 58.81 2kay h TYR 83 Cb 0.53 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 38.27 2kay h TYR 83 CO 0.07 0.29 0.01 -0.97 -1.05 0.00 0.00 178.16 176.50 2kay h ASN 84 N 0.00 0.03 -0.34 3.88 -0.00 -1.34 -2.85 115.58 114.95 2kay h ASN 84 Ca -0.00 -0.19 -0.00 0.00 -0.00 0.00 0.00 56.30 56.10 2kay h ASN 84 Cb 0.67 -0.01 -0.02 0.00 -0.00 0.00 0.00 38.32 38.96 2kay h ASN 84 CO 0.04 0.21 0.21 -0.78 -0.00 0.00 0.00 177.43 177.11 2kay h ASP 85 N -0.16 0.41 -0.44 1.15 3.58 -1.19 -2.84 116.42 116.94 2kay h ASP 85 Ca 0.01 -0.05 0.09 0.00 0.42 0.00 0.00 57.03 57.50 2kay h ASP 85 Cb 0.20 -0.10 -0.09 0.00 1.72 0.00 0.00 39.33 41.05 2kay h ASP 85 CO -0.00 0.34 -0.16 0.15 -2.88 0.00 0.00 179.24 176.69 2kay h PHE 86 N 0.45 -0.37 0.00 0.28 3.04 -1.46 -1.79 116.94 117.09 2kay h PHE 86 Ca 0.12 0.04 -0.03 0.00 3.98 0.00 0.00 57.97 62.09 2kay h PHE 86 Cb 0.00 0.23 -0.00 0.00 2.56 0.00 0.00 35.95 38.74 2kay h PHE 86 CO -0.04 -0.24 -0.14 0.35 -2.02 0.00 0.00 178.31 176.22 2kay h PHE 87 N -0.06 0.00 0.00 0.41 3.04 -1.28 -0.17 116.94 118.88 2kay h PHE 87 Ca 0.21 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.16 2kay h PHE 87 Cb 0.39 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.90 2kay h PHE 87 CO -0.42 0.14 0.00 -0.07 -2.02 0.00 0.00 178.31 175.94 2kay h LEU 88 N 0.00 0.00 0.07 0.59 3.38 -1.10 -3.19 115.31 115.06 2kay h LEU 88 Ca -0.00 0.00 -0.35 0.00 0.09 0.00 0.00 57.88 57.62 2kay h LEU 88 Cb 0.32 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.04 2kay h LEU 88 CO 0.02 0.00 -2.00 -0.62 0.09 0.00 0.00 178.44 175.93 2kay n GLU 89 N -2.92 0.71 0.26 1.13 -0.58 -0.37 -4.32 120.64 114.55 2kay n GLU 89 Ca 0.04 0.24 0.09 0.00 -0.42 0.00 0.00 57.16 57.11 2kay n GLU 89 Cb 0.46 -1.70 0.67 0.00 -0.57 0.00 0.00 31.44 30.30 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 0.04 0.00 -0.38 1.62 3.32 -1.17 -3.22 116.42 116.63 2kay h ASP 90 Ca -0.41 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.64 2kay h ASP 90 Cb 2.03 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.58 2kay h ASP 90 CO 0.06 0.06 0.00 0.59 -1.72 0.00 0.00 179.24 178.24 2kay n ASN 91 N -4.25 3.01 -0.36 6.45 5.03 -1.20 -5.09 115.26 118.86 2kay n ASN 91 Ca -0.03 -2.27 0.15 0.00 0.87 0.00 0.00 54.58 53.30 2kay n ASN 91 Cb 0.15 -0.45 0.63 0.00 -1.02 0.00 0.00 39.78 39.09 2kay n ASN 91 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72