#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 0.12 0.00 2.12 4.71 -1.26 -5.13 120.64 121.20 2kay n GLU 2 Ca 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 57.16 57.20 2kay n GLU 2 Cb 0.00 -0.58 0.00 0.00 -1.01 0.00 0.00 31.44 29.85 2kay n GLU 2 CO 0.00 0.00 0.00 -2.37 0.09 0.00 0.00 177.13 174.85 2kay n THR 3 N -3.24 0.00 0.20 2.62 5.66 -1.26 -5.05 114.28 113.21 2kay n THR 3 Ca -0.03 0.00 0.08 0.00 -3.05 0.00 0.00 64.05 61.05 2kay n THR 3 Cb 0.12 0.00 0.35 0.00 -1.55 0.00 0.00 70.33 69.25 2kay n THR 3 CO 0.00 0.00 0.00 1.55 -3.05 0.00 0.00 175.07 173.57 2kay h PRO 4 N 0.00 0.00 -0.28 1.09 0.13 -2.01 -3.37 132.00 127.56 2kay h PRO 4 Ca 0.00 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 65.02 2kay h PRO 4 Cb 0.00 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.13 2kay h PRO 4 CO 0.00 0.29 -0.25 -0.07 -0.23 0.00 0.00 178.00 177.74 2kay h LEU 5 N 0.00 0.71 -1.55 1.56 -0.00 -1.99 -1.93 115.31 112.11 2kay h LEU 5 Ca -0.00 -0.46 0.18 0.00 -0.00 0.00 0.00 57.88 57.59 2kay h LEU 5 Cb 0.90 -0.20 -0.06 0.00 -0.00 0.00 0.00 40.66 41.30 2kay h LEU 5 CO 0.04 1.02 0.56 -0.33 -0.00 0.00 0.00 178.44 179.72 2kay h GLU 6 N 0.40 0.39 0.00 1.13 4.39 -2.00 0.41 114.58 119.31 2kay h GLU 6 Ca 0.05 -0.02 -0.12 0.00 0.34 0.00 0.00 59.36 59.61 2kay h GLU 6 Cb 0.81 -0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 29.35 2kay h GLU 6 CO 0.06 0.26 -0.61 0.87 -1.16 0.00 0.00 179.01 178.44 2kay h LYS 7 N 0.41 0.00 -0.12 2.33 1.57 -1.62 0.14 116.57 119.28 2kay h LYS 7 Ca 0.42 0.00 -0.18 0.00 -1.87 0.00 0.00 60.65 59.03 2kay h LYS 7 Cb 1.03 0.00 0.01 0.00 0.08 0.00 0.00 32.23 33.35 2kay h LYS 7 CO -0.15 0.53 -0.61 0.00 -0.57 0.00 0.00 179.45 178.66 2kay h ALA 8 N 1.45 0.24 -0.51 3.86 0.00 -0.38 -0.29 119.26 123.62 2kay h ALA 8 Ca -0.02 -0.54 -0.05 0.00 0.00 0.00 0.00 54.91 54.31 2kay h ALA 8 Cb 1.43 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 19.19 2kay h ALA 8 CO 0.07 0.49 0.14 -0.07 0.00 0.00 0.00 179.25 179.89 2kay h LEU 9 N 0.28 0.76 -0.79 0.00 3.38 -0.94 -1.72 115.31 116.28 2kay h LEU 9 Ca -0.04 -0.22 0.09 0.00 0.09 0.00 0.00 57.88 57.80 2kay h LEU 9 Cb 1.25 -0.20 -0.07 0.00 0.09 0.00 0.00 40.66 41.73 2kay h LEU 9 CO 0.13 0.78 0.44 0.74 0.09 0.00 0.00 178.44 180.62 2kay h THR 10 N 0.71 0.91 -0.76 0.22 2.02 -0.76 -2.40 112.91 112.86 2kay h THR 10 Ca 0.16 -0.26 -0.02 0.00 0.77 0.00 0.00 66.41 67.07 2kay h THR 10 Cb 0.30 0.09 -0.04 0.00 -1.74 0.00 0.00 68.15 66.77 2kay h THR 10 CO -0.00 0.14 0.40 0.74 0.37 0.00 0.00 175.52 177.16 2kay h THR 11 N 0.75 1.23 0.14 3.16 2.02 -0.42 0.12 112.91 119.92 2kay h THR 11 Ca 0.38 -0.59 0.01 0.00 0.77 0.00 0.00 66.41 66.98 2kay h THR 11 Cb 0.33 0.22 -0.03 0.00 -1.74 0.00 0.00 68.15 66.94 2kay h THR 11 CO -0.24 0.26 -0.23 -0.03 0.37 0.00 0.00 175.52 175.65 2kay h MET 12 N 1.06 -0.42 -0.61 6.66 -1.53 -0.86 -1.20 114.93 118.04 2kay h MET 12 Ca 0.27 0.03 -0.03 0.00 -3.44 0.00 0.00 59.70 56.52 2kay h MET 12 Cb 0.05 0.10 -0.03 0.00 -0.55 0.00 0.00 31.60 31.17 2kay h MET 12 CO -0.04 -0.28 0.26 0.28 0.14 0.00 0.00 176.91 177.27 2kay h VAL 13 N -0.43 1.21 0.69 -5.77 2.07 -0.97 -1.56 116.25 111.48 2kay h VAL 13 Ca 0.02 -0.64 -0.03 0.00 0.82 0.00 0.00 66.70 66.87 2kay h VAL 13 Cb 0.44 0.47 -0.01 0.00 -1.52 0.00 0.00 31.29 30.68 2kay h VAL 13 CO -0.11 0.26 -0.46 0.74 0.02 0.00 0.00 177.57 178.02 2kay h THR 14 N 0.87 0.07 -0.13 2.57 2.02 -0.58 -2.78 112.91 114.95 2kay h THR 14 Ca 0.21 0.00 -0.15 0.00 0.77 0.00 0.00 66.41 67.24 2kay h THR 14 Cb 0.15 0.07 -0.01 0.00 -1.74 0.00 0.00 68.15 66.62 2kay h THR 14 CO -0.02 0.00 -0.55 0.00 0.37 0.00 0.00 175.52 175.32 2kay h THR 15 N -1.09 1.35 -0.98 3.16 1.03 -1.11 -1.97 112.91 113.29 2kay h THR 15 Ca -0.09 -1.84 0.06 0.00 -0.01 0.00 0.00 66.41 64.54 2kay h THR 15 Cb 0.90 1.85 -0.06 0.00 -1.07 0.00 0.00 68.15 69.76 2kay h THR 15 CO 0.06 0.56 0.63 0.15 -0.01 0.00 0.00 175.52 176.91 2kay h PHE 16 N 0.29 1.17 0.00 0.00 3.57 -1.31 -0.47 116.94 120.20 2kay h PHE 16 Ca 0.00 0.03 -0.16 0.00 3.53 0.00 0.00 57.97 61.37 2kay h PHE 16 Cb 1.06 -0.39 -0.02 0.00 2.79 0.00 0.00 35.95 39.39 2kay h PHE 16 CO 0.03 0.62 -0.77 0.45 -2.23 0.00 0.00 178.31 176.41 2kay h HIS 17 N 1.16 0.00 0.58 0.41 3.86 -1.17 0.87 115.15 120.86 2kay h HIS 17 Ca 0.41 0.00 -0.03 0.00 -1.16 0.00 0.00 60.37 59.60 2kay h HIS 17 Cb 0.13 0.00 0.01 0.00 1.06 0.00 0.00 27.41 28.61 2kay h HIS 17 CO -0.01 0.77 -0.28 0.87 0.86 0.00 0.00 177.93 180.14 2kay h LYS 18 N 0.00 -0.74 -0.07 2.45 1.57 -0.62 -3.24 116.57 115.92 2kay h LYS 18 Ca -0.01 0.05 -0.13 0.00 -1.87 0.00 0.00 60.65 58.69 2kay h LYS 18 Cb 1.53 0.17 -0.01 0.00 0.08 0.00 0.00 32.23 34.00 2kay h LYS 18 CO 0.10 -0.49 -0.56 1.88 -0.57 0.00 0.00 179.45 179.81 2kay h TYR 19 N -0.79 0.26 0.00 -1.35 0.05 -1.15 -3.22 116.97 110.77 2kay h TYR 19 Ca -0.08 -0.09 0.00 0.00 0.05 0.00 0.00 58.73 58.61 2kay h TYR 19 Cb 0.60 -0.05 0.00 0.00 1.01 0.00 0.00 36.73 38.29 2kay h TYR 19 CO -0.03 0.72 0.00 0.45 -1.05 0.00 0.00 178.16 178.24 2kay n SER 20 N -3.90 0.00 0.07 3.88 2.88 0.30 -1.65 113.62 115.20 2kay n SER 20 Ca -0.02 0.09 0.10 0.00 -1.33 0.00 0.00 58.87 57.71 2kay n SER 20 Cb 0.58 -0.32 0.43 0.00 -0.75 0.00 0.00 64.21 64.15 2kay n SER 20 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kay n GLY 21 N 0.40 -1.24 0.27 0.46 0.00 -1.22 -3.91 105.19 99.96 2kay n GLY 21 Ca 0.09 0.01 0.06 0.00 0.00 0.00 0.00 46.02 46.18 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 0.00 0.17 0.00 1.61 9.65 -1.54 -3.48 114.38 120.80 2kay h ARG 22 Ca 0.00 -0.02 0.00 0.00 -1.10 0.00 0.00 59.98 58.86 2kay h ARG 22 Cb 0.37 -0.04 0.00 0.00 -1.39 0.00 0.00 29.97 28.91 2kay h ARG 22 CO 0.00 0.16 0.00 -0.85 2.80 0.00 0.00 179.97 182.08 2kay n GLU 23 N -4.46 0.00 0.00 0.20 0.28 -1.25 -4.94 120.64 110.46 2kay n GLU 23 Ca -0.01 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.99 2kay n GLU 23 Cb 0.12 0.00 0.00 0.00 1.43 0.00 0.00 31.44 32.99 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 1.08 2.91 -1.84 0.00 -1.26 -4.59 105.19 101.48 2kay n GLY 24 Ca 0.00 -0.58 -0.23 0.00 0.00 0.00 0.00 46.02 45.21 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 -3.05 -0.21 0.04 1.61 7.64 -1.26 -5.03 113.62 113.36 2kay n SER 25 Ca 0.00 -1.31 -0.12 0.00 1.01 0.00 0.00 58.87 58.44 2kay n SER 25 Cb 0.00 -0.78 -0.14 0.00 -1.01 0.00 0.00 64.21 62.29 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 0.00 0.13 -0.05 1.43 3.64 -1.81 -3.37 116.57 116.54 2kay h LYS 26 Ca -0.33 -0.22 0.00 0.00 -1.27 0.00 0.00 60.65 58.84 2kay h LYS 26 Cb 0.91 0.08 0.00 0.00 -0.41 0.00 0.00 32.23 32.81 2kay h LYS 26 CO 0.23 0.95 0.00 1.47 -2.27 0.00 0.00 179.45 179.82 2kay n LEU 27 N -3.33 0.38 -3.82 5.20 -0.00 -1.26 -4.74 117.00 109.42 2kay n LEU 27 Ca -0.12 -0.17 -0.12 0.00 -0.00 0.00 0.00 56.01 55.59 2kay n LEU 27 Cb 1.02 -0.04 -0.09 0.00 -0.00 0.00 0.00 43.42 44.31 2kay n LEU 27 CO 0.48 0.09 -0.08 0.42 -0.00 0.00 0.00 177.39 178.30 2kay s THR 28 N -1.93 0.08 -0.29 1.47 -4.23 -1.26 -3.26 115.64 106.22 2kay s THR 28 Ca 0.18 -0.65 0.00 0.00 -1.18 0.00 0.00 61.69 60.05 2kay s THR 28 Cb 0.09 -0.59 0.06 0.00 1.34 0.00 0.00 72.50 73.39 2kay s THR 28 CO 0.14 -0.36 -0.03 -0.76 -0.54 0.00 0.00 174.62 173.07 2kay s LEU 29 N -1.50 3.80 0.50 4.79 1.43 0.02 -4.43 118.68 123.28 2kay s LEU 29 Ca -0.13 -1.37 -0.19 0.00 -1.03 0.00 0.00 54.13 51.42 2kay s LEU 29 Cb -0.06 -1.65 -0.08 0.00 0.03 0.00 0.00 46.19 44.43 2kay s LEU 29 CO 0.02 -0.25 1.00 -0.55 0.23 0.00 0.00 176.35 176.80 2kay s SER 30 N 1.20 6.48 0.29 2.29 0.15 -1.26 -1.66 113.70 121.19 2kay s SER 30 Ca -0.06 1.75 0.01 0.00 0.70 0.00 0.00 55.95 58.35 2kay s SER 30 Cb -0.20 -2.54 0.70 0.00 -1.71 0.00 0.00 66.02 62.28 2kay s SER 30 CO -0.03 -0.69 1.60 -0.09 1.20 0.00 0.00 173.24 175.23 2kay h ARG 31 N 1.30 0.06 0.00 5.44 1.12 -1.99 0.32 114.38 120.64 2kay h ARG 31 Ca -0.48 -0.00 0.00 0.00 -1.11 0.00 0.00 59.98 58.38 2kay h ARG 31 Cb 1.20 -0.01 0.00 0.00 -0.01 0.00 0.00 29.97 31.15 2kay h ARG 31 CO 0.60 0.04 0.00 1.57 -3.11 0.00 0.00 179.97 179.07 2kay h LYS 32 N 0.06 0.00 0.05 0.20 -0.00 -1.94 -1.69 116.57 113.26 2kay h LYS 32 Ca 0.56 0.00 -0.30 0.00 -0.00 0.00 0.00 60.65 60.91 2kay h LYS 32 Cb 1.14 0.00 -0.03 0.00 -0.00 0.00 0.00 32.23 33.34 2kay h LYS 32 CO -0.82 0.00 -1.66 -1.91 -0.00 0.00 0.00 179.45 175.06 2kay n GLU 33 N -2.78 0.65 0.16 0.07 2.13 0.91 -4.30 120.64 117.48 2kay n GLU 33 Ca 0.02 0.42 0.03 0.00 0.66 0.00 0.00 57.16 58.29 2kay n GLU 33 Cb 0.35 -1.71 0.40 0.00 0.27 0.00 0.00 31.44 30.74 2kay n GLU 33 CO 0.00 0.00 0.00 1.25 -0.41 0.00 0.00 177.13 177.97 2kay h LEU 34 N -0.53 0.11 -1.51 4.31 6.46 -0.94 -2.61 115.31 120.61 2kay h LEU 34 Ca -0.40 -0.03 0.00 0.00 -0.12 0.00 0.00 57.88 57.33 2kay h LEU 34 Cb 1.64 -0.03 0.00 0.00 -0.73 0.00 0.00 40.66 41.54 2kay h LEU 34 CO -0.09 0.34 0.00 0.07 -0.62 0.00 0.00 178.44 178.14 2kay h LYS 35 N 0.11 0.00 0.16 1.25 5.09 -1.49 -2.15 116.57 119.54 2kay h LYS 35 Ca 0.02 0.00 -0.01 0.00 0.09 0.00 0.00 60.65 60.75 2kay h LYS 35 Cb 0.46 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.79 2kay h LYS 35 CO 0.03 0.00 -0.08 1.49 -2.09 0.00 0.00 179.45 178.81 2kay h GLU 36 N 0.00 -0.20 -0.19 0.07 4.57 -1.66 -3.34 114.58 113.83 2kay h GLU 36 Ca 0.00 0.01 0.05 0.00 -1.18 0.00 0.00 59.36 58.25 2kay h GLU 36 Cb 0.31 0.05 -0.07 0.00 -0.16 0.00 0.00 28.75 28.87 2kay h GLU 36 CO 0.00 0.01 -0.37 1.25 -1.18 0.00 0.00 179.01 178.72 2kay h LEU 37 N -1.02 -1.19 0.38 1.64 6.46 -1.48 -1.60 115.31 118.49 2kay h LEU 37 Ca -0.02 0.17 -0.01 0.00 -0.12 0.00 0.00 57.88 57.90 2kay h LEU 37 Cb 0.31 0.50 -0.03 0.00 -0.73 0.00 0.00 40.66 40.71 2kay h LEU 37 CO 0.04 -0.38 -0.51 0.40 -0.62 0.00 0.00 178.44 177.36 2kay h ILE 38 N -0.41 0.00 0.00 4.05 2.04 -1.60 0.11 117.51 121.70 2kay h ILE 38 Ca 0.10 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.96 2kay h ILE 38 Cb 0.58 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.66 2kay h ILE 38 CO -0.42 0.00 0.00 1.17 0.00 0.00 0.00 178.15 178.90 2kay n LYS 39 N -5.48 0.02 -0.02 2.37 3.00 -1.17 -0.81 118.16 116.07 2kay n LYS 39 Ca -0.11 0.18 -0.16 0.00 -0.00 0.00 0.00 58.31 58.23 2kay n LYS 39 Cb 0.44 -1.50 -0.14 0.00 0.00 0.00 0.00 35.03 33.83 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 -1.48 0.70 -0.11 1.64 4.76 -0.61 -4.28 118.16 118.78 2kay n LYS 40 Ca 0.05 0.25 -0.18 0.00 -2.87 0.00 0.00 58.31 55.55 2kay n LYS 40 Cb 0.21 -1.71 -0.09 0.00 -1.84 0.00 0.00 35.03 31.60 2kay n LYS 40 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 2kay n GLU 41 N -3.27 0.49 -2.76 1.97 1.02 0.33 -4.62 120.64 113.81 2kay n GLU 41 Ca -0.28 0.16 -0.38 0.00 -0.02 0.00 0.00 57.16 56.64 2kay n GLU 41 Cb 1.05 -1.35 0.00 0.00 -0.02 0.00 0.00 31.44 31.12 2kay n GLU 41 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 2kay n LEU 42 N -3.49 6.61 -0.07 -4.62 7.99 0.01 -4.95 117.00 118.48 2kay n LEU 42 Ca -0.39 -5.43 -0.07 0.00 -0.01 0.00 0.00 56.01 50.11 2kay n LEU 42 Cb 0.85 -1.05 -0.05 0.00 -0.11 0.00 0.00 43.42 43.06 2kay n LEU 42 CO 0.13 2.07 0.50 0.00 -1.51 0.00 0.00 177.39 178.58 2kay n LEU 44 N -4.06 -1.18 0.16 0.00 4.77 -1.26 -4.76 117.00 110.67 2kay n LEU 44 Ca -0.02 2.11 0.04 0.00 -0.03 0.00 0.00 56.01 58.11 2kay n LEU 44 Cb 0.17 -2.20 0.13 0.00 -2.33 0.00 0.00 43.42 39.19 2kay n LEU 44 CO 0.00 -0.85 0.54 1.23 -1.33 0.00 0.00 177.39 176.98 2kay h GLY 45 N -0.14 0.00 0.00 -0.72 0.00 -2.03 -3.45 103.07 96.73 2kay h GLY 45 Ca -0.03 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.30 2kay h GLY 45 CO 0.01 0.00 0.00 1.18 0.00 0.00 0.00 176.54 177.73 2kay n GLU 46 N -3.31 0.96 -3.07 4.80 4.71 -1.26 -4.90 120.64 118.58 2kay n GLU 46 Ca 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 57.16 57.16 2kay n GLU 46 Cb 0.67 0.00 -0.00 0.00 -1.01 0.00 0.00 31.44 31.09 2kay n GLU 46 CO 0.00 0.00 0.00 -1.33 0.09 0.00 0.00 177.13 175.89 2kay n MET 47 N -0.03 -1.19 -3.90 3.49 2.81 -1.26 -5.02 117.12 112.03 2kay n MET 47 Ca 0.00 1.30 -0.35 0.00 -1.81 0.00 0.00 57.70 56.83 2kay n MET 47 Cb 0.00 -1.69 -0.10 0.00 -0.71 0.00 0.00 33.22 30.72 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 -0.78 3.93 0.00 0.03 3.01 -1.26 -5.03 119.74 119.64 2kay s LYS 48 Ca -0.02 -0.36 0.00 0.00 -1.01 0.00 0.00 55.97 54.58 2kay s LYS 48 Cb 0.00 -3.30 0.00 0.00 -1.01 0.00 0.00 37.83 33.52 2kay s LYS 48 CO 0.14 0.14 0.00 -1.91 0.51 0.00 0.00 175.35 174.23 2kay n GLU 49 N 3.96 0.00 0.05 1.68 0.00 -1.26 -0.89 120.64 124.19 2kay n GLU 49 Ca -0.16 0.00 0.03 0.00 0.00 0.00 0.00 57.16 57.03 2kay n GLU 49 Cb 0.52 0.00 0.18 0.00 0.00 0.00 0.00 31.44 32.14 2kay n GLU 49 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.13 177.58 2kay n SER 50 N -0.20 0.17 0.13 4.31 2.88 -1.26 -0.57 113.62 119.08 2kay n SER 50 Ca 0.00 0.58 0.09 0.00 -1.33 0.00 0.00 58.87 58.21 2kay n SER 50 Cb 0.00 -0.60 0.47 0.00 -0.75 0.00 0.00 64.21 63.33 2kay n SER 50 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 2kay n SER 51 N -1.73 0.47 0.22 -3.46 2.88 -0.07 -1.57 113.62 110.37 2kay n SER 51 Ca -0.00 0.70 0.11 0.00 -1.33 0.00 0.00 58.87 58.35 2kay n SER 51 Cb 0.01 -0.77 0.28 0.00 -0.75 0.00 0.00 64.21 62.98 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 0.22 0.17 2.46 2.04 -1.04 -3.34 117.51 118.02 2kay h ILE 52 Ca 0.00 -1.13 -0.01 0.00 1.00 0.00 0.00 64.86 64.72 2kay h ILE 52 Cb 0.05 1.95 0.00 0.00 -0.74 0.00 0.00 36.82 38.08 2kay h ILE 52 CO 0.00 0.11 -0.08 -0.78 0.00 0.00 0.00 178.15 177.40 2kay h ASP 53 N 0.00 -0.19 0.01 1.72 1.82 -1.49 0.52 116.42 118.81 2kay h ASP 53 Ca -0.00 -0.34 -0.10 0.00 -0.39 0.00 0.00 57.03 56.21 2kay h ASP 53 Cb 0.94 0.05 -0.01 0.00 0.68 0.00 0.00 39.33 40.99 2kay h ASP 53 CO 0.01 0.30 -0.28 -0.78 -1.61 0.00 0.00 179.24 176.89 2kay h ASP 54 N -0.76 0.42 0.44 2.28 3.58 -1.78 -0.65 116.42 119.95 2kay h ASP 54 Ca -0.02 -0.15 -0.01 0.00 0.42 0.00 0.00 57.03 57.27 2kay h ASP 54 Cb 0.52 -0.11 -0.03 0.00 1.72 0.00 0.00 39.33 41.43 2kay h ASP 54 CO 0.04 0.69 -0.49 0.25 -2.88 0.00 0.00 179.24 176.85 2kay h LEU 55 N 0.37 -1.35 -1.04 2.28 5.85 -1.66 0.19 115.31 119.95 2kay h LEU 55 Ca 0.05 0.11 -0.09 0.00 0.84 0.00 0.00 57.88 58.80 2kay h LEU 55 Cb 0.68 0.45 -0.01 0.00 0.37 0.00 0.00 40.66 42.15 2kay h LEU 55 CO 0.05 -0.64 -0.30 0.00 -0.34 0.00 0.00 178.44 177.22 2kay h MET 56 N -0.95 0.31 0.00 1.25 -0.00 -0.82 0.75 114.93 115.49 2kay h MET 56 Ca -0.05 -0.12 -0.01 0.00 -0.00 0.00 0.00 59.70 59.52 2kay h MET 56 Cb 0.84 -0.02 -0.00 0.00 -0.00 0.00 0.00 31.60 32.42 2kay h MET 56 CO -0.09 0.59 -0.07 -0.22 -0.00 0.00 0.00 176.91 177.12 2kay h LYS 57 N 0.28 0.00 0.00 -0.10 3.11 -0.94 -0.13 116.57 118.79 2kay h LYS 57 Ca 0.04 0.00 -0.22 0.00 -2.81 0.00 0.00 60.65 57.66 2kay h LYS 57 Cb 0.67 0.00 -0.04 0.00 -1.00 0.00 0.00 32.23 31.86 2kay h LYS 57 CO 0.05 0.07 -1.35 1.03 -2.81 0.00 0.00 179.45 176.44 2kay h SER 58 N 0.00 0.00 -0.05 4.20 0.87 0.53 -3.32 113.55 115.78 2kay h SER 58 Ca -0.00 0.00 -0.07 0.00 -1.23 0.00 0.00 61.79 60.49 2kay h SER 58 Cb 0.34 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.28 2kay h SER 58 CO 0.01 0.83 -0.17 -0.07 -0.53 0.00 0.00 176.83 176.90 2kay h LEU 59 N 0.00 0.40 -8.48 2.23 3.38 -0.28 -3.41 115.31 109.14 2kay h LEU 59 Ca -0.16 -0.11 -0.47 0.00 0.09 0.00 0.00 57.88 57.23 2kay h LEU 59 Cb 1.78 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 42.39 2kay h LEU 59 CO 0.08 0.59 1.33 -0.62 0.09 0.00 0.00 178.44 179.91 2kay s ASP 60 N -6.81 5.12 0.51 -0.43 -1.08 -0.12 -4.46 116.67 109.40 2kay s ASP 60 Ca -0.06 0.36 0.28 0.00 -0.52 0.00 0.00 52.55 52.61 2kay s ASP 60 Cb 0.15 -2.53 1.33 0.00 -1.46 0.00 0.00 42.92 40.40 2kay s ASP 60 CO 0.77 -2.50 2.00 0.50 0.52 0.00 0.00 175.17 176.46 2kay h LYS 61 N 15.32 0.00 0.00 4.34 3.64 -1.88 -0.72 116.57 137.28 2kay h LYS 61 Ca -0.23 0.00 -0.24 0.00 -1.27 0.00 0.00 60.65 58.92 2kay h LYS 61 Cb 1.16 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.95 2kay h LYS 61 CO 1.21 0.13 -1.25 -0.91 -2.27 0.00 0.00 179.45 176.36 2kay h ASN 62 N 0.00 0.00 -2.97 4.20 4.21 -1.95 -3.49 115.58 115.59 2kay h ASN 62 Ca -0.00 0.00 -0.15 0.00 1.21 0.00 0.00 56.30 57.36 2kay h ASN 62 Cb 0.47 0.00 0.06 0.00 -1.12 0.00 0.00 38.32 37.73 2kay h ASN 62 CO 0.02 0.98 -0.27 -0.24 -1.29 0.00 0.00 177.43 176.63 2kay n SER 63 N -3.23 -3.43 0.00 5.81 2.88 -0.28 -5.07 113.62 110.31 2kay n SER 63 Ca -0.06 -0.21 0.00 0.00 -1.33 0.00 0.00 58.87 57.26 2kay n SER 63 Cb 0.97 -2.26 0.00 0.00 -0.75 0.00 0.00 64.21 62.17 2kay n SER 63 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 2kay n ASP 64 N -0.51 0.00 0.00 -3.46 5.68 -1.26 -5.09 116.55 111.90 2kay n ASP 64 Ca -0.02 0.00 0.00 0.00 -0.50 0.00 0.00 54.79 54.27 2kay n ASP 64 Cb 0.53 0.00 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 0.00 0.00 -3.81 0.11 10.64 -1.26 -5.03 117.38 118.03 2kay n GLN 65 Ca 0.00 0.00 -0.35 0.00 -1.83 0.00 0.00 57.00 54.82 2kay n GLN 65 Cb 0.00 -0.02 -0.09 0.00 -0.86 0.00 0.00 30.24 29.28 2kay n GLN 65 CO 0.00 0.00 0.00 -1.21 -1.83 0.00 0.00 177.06 174.02 2kay s GLU 66 N 0.00 4.09 -0.87 2.61 0.41 -1.26 -3.74 118.70 119.93 2kay s GLU 66 Ca 0.00 -0.28 -0.15 0.00 -0.41 0.00 0.00 54.97 54.13 2kay s GLU 66 Cb 0.00 -3.37 0.19 0.00 -1.78 0.00 0.00 34.13 29.18 2kay s GLU 66 CO 0.00 0.24 0.90 0.42 -0.49 0.00 0.00 175.26 176.33 2kay s ILE 67 N 0.50 5.33 0.69 -1.63 -1.09 -0.66 -4.87 121.20 119.46 2kay s ILE 67 Ca 0.06 -2.21 -0.17 0.00 -2.23 0.00 0.00 60.65 56.11 2kay s ILE 67 Cb -0.12 -4.58 -0.01 0.00 -1.58 0.00 0.00 42.46 36.18 2kay s ILE 67 CO -0.00 -1.19 1.02 -0.67 -1.23 0.00 0.00 174.94 172.86 2kay n ASP 68 N 4.78 0.78 -0.34 3.58 -0.08 -1.26 -0.80 116.55 123.21 2kay n ASP 68 Ca 0.18 0.72 0.20 0.00 -1.51 0.00 0.00 54.79 54.38 2kay n ASP 68 Cb 0.47 -1.43 0.43 0.00 2.34 0.00 0.00 41.12 42.93 2kay n ASP 68 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 2kay h PHE 69 N 0.01 0.98 0.00 -0.67 3.04 -1.96 0.15 116.94 118.49 2kay h PHE 69 Ca -0.48 0.04 0.00 0.00 3.98 0.00 0.00 57.97 61.50 2kay h PHE 69 Cb 1.34 -0.27 0.00 0.00 2.56 0.00 0.00 35.95 39.58 2kay h PHE 69 CO 0.39 -0.03 -0.18 0.36 -2.02 0.00 0.00 178.31 176.83 2kay n LYS 70 N -4.95 0.00 0.10 1.11 2.85 -1.26 -1.25 118.16 114.77 2kay n LYS 70 Ca 0.29 0.00 -0.05 0.00 -1.05 0.00 0.00 58.31 57.50 2kay n LYS 70 Cb 0.85 -1.50 -0.02 0.00 -0.65 0.00 0.00 35.03 33.70 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 -0.31 -1.09 -1.58 5.08 -1.06 -3.40 114.58 112.22 2kay h GLU 71 Ca 0.00 0.02 0.31 0.00 -1.00 0.00 0.00 59.36 58.69 2kay h GLU 71 Cb 0.50 0.07 -0.05 0.00 0.50 0.00 0.00 28.75 29.77 2kay h GLU 71 CO 0.00 -0.21 0.77 -0.92 -1.00 0.00 0.00 179.01 177.66 2kay h TYR 72 N -0.77 0.09 -0.67 4.33 3.20 -0.86 -0.70 116.97 121.58 2kay h TYR 72 Ca -0.03 0.00 0.19 0.00 3.14 0.00 0.00 58.73 62.03 2kay h TYR 72 Cb 0.25 -0.03 -0.03 0.00 1.54 0.00 0.00 36.73 38.46 2kay h TYR 72 CO 0.03 0.01 0.48 0.77 -1.64 0.00 0.00 178.16 177.80 2kay h SER 73 N 0.05 0.05 0.58 -2.11 0.02 -1.39 -1.87 113.55 108.88 2kay h SER 73 Ca 0.53 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 61.42 2kay h SER 73 Cb 2.01 -0.01 -0.01 0.00 0.14 0.00 0.00 62.40 64.54 2kay h SER 73 CO -0.04 0.02 -0.31 -0.37 -1.14 0.00 0.00 176.83 174.98 2kay h VAL 74 N 0.05 0.93 0.48 2.27 -1.51 -1.39 0.16 116.25 117.23 2kay h VAL 74 Ca 0.32 -1.21 -0.02 0.00 -1.23 0.00 0.00 66.70 64.56 2kay h VAL 74 Cb 1.22 1.72 0.00 0.00 -2.13 0.00 0.00 31.29 32.10 2kay h VAL 74 CO -0.02 0.31 -0.25 0.15 -1.23 0.00 0.00 177.57 176.53 2kay h PHE 75 N 0.00 -0.66 0.00 5.19 3.57 -1.54 -0.54 116.94 122.96 2kay h PHE 75 Ca -0.00 -0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.42 2kay h PHE 75 Cb 0.69 0.23 -0.01 0.00 2.79 0.00 0.00 35.95 39.65 2kay h PHE 75 CO 0.00 -0.40 -0.33 -0.07 -2.23 0.00 0.00 178.31 175.28 2kay h LEU 76 N -0.68 0.00 0.12 0.59 3.38 -1.58 -2.36 115.31 114.78 2kay h LEU 76 Ca -0.06 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 2kay h LEU 76 Cb 0.53 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.29 2kay h LEU 76 CO 0.09 0.33 -0.06 0.74 0.09 0.00 0.00 178.44 179.63 2kay h THR 77 N 0.00 1.00 -0.50 0.22 2.02 -0.79 -0.72 112.91 114.14 2kay h THR 77 Ca -0.00 -0.48 0.03 0.00 0.77 0.00 0.00 66.41 66.73 2kay h THR 77 Cb 0.81 1.30 -0.04 0.00 -1.74 0.00 0.00 68.15 68.48 2kay h THR 77 CO 0.04 0.12 0.28 0.24 0.37 0.00 0.00 175.52 176.57 2kay h MET 78 N -0.39 0.53 -0.46 6.66 2.86 -0.86 -0.77 114.93 122.51 2kay h MET 78 Ca -0.02 -0.03 -0.11 0.00 -2.06 0.00 0.00 59.70 57.48 2kay h MET 78 Cb 0.31 -0.12 -0.02 0.00 0.06 0.00 0.00 31.60 31.84 2kay h MET 78 CO 0.03 0.35 -0.15 -0.07 1.06 0.00 0.00 176.91 178.13 2kay h LEU 79 N 0.55 0.86 -1.53 1.22 3.38 -1.47 -1.31 115.31 117.01 2kay h LEU 79 Ca 0.21 -0.28 -0.04 0.00 0.09 0.00 0.00 57.88 57.86 2kay h LEU 79 Cb 0.07 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 40.57 2kay h LEU 79 CO -0.12 1.01 -0.09 0.00 0.09 0.00 0.00 178.44 179.33 2kay h MET 81 N 0.19 0.98 -0.61 0.00 2.86 -0.70 -3.24 114.93 114.42 2kay h MET 81 Ca 0.04 -0.43 -0.03 0.00 -2.06 0.00 0.00 59.70 57.22 2kay h MET 81 Cb 0.28 -0.03 -0.03 0.00 0.06 0.00 0.00 31.60 31.89 2kay h MET 81 CO 0.01 1.11 0.25 0.00 1.06 0.00 0.00 176.91 179.34 2kay h ALA 82 N 0.85 0.79 0.00 6.32 0.00 -0.41 -2.09 119.26 124.72 2kay h ALA 82 Ca 0.10 -0.17 -0.00 0.00 0.00 0.00 0.00 54.91 54.84 2kay h ALA 82 Cb 0.81 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 2kay h ALA 82 CO 0.07 0.40 -0.02 1.88 0.00 0.00 0.00 179.25 181.57 2kay h TYR 83 N 0.84 0.00 -0.29 0.00 0.05 -1.38 -2.32 116.97 113.87 2kay h TYR 83 Ca 0.20 0.00 -0.15 0.00 0.05 0.00 0.00 58.73 58.83 2kay h TYR 83 Cb 0.20 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.93 2kay h TYR 83 CO 0.01 0.02 -0.43 -0.97 -1.05 0.00 0.00 178.16 175.75 2kay h ASN 84 N 0.00 0.78 -0.06 3.88 -1.24 -1.40 -2.25 115.58 115.29 2kay h ASN 84 Ca -0.00 -0.36 -0.21 0.00 0.71 0.00 0.00 56.30 56.44 2kay h ASN 84 Cb 0.05 -0.22 0.00 0.00 0.73 0.00 0.00 38.32 38.89 2kay h ASN 84 CO 0.00 1.10 -0.73 -0.78 -1.29 0.00 0.00 177.43 175.74 2kay h ASP 85 N 0.59 0.82 -0.24 1.15 3.58 -1.42 -3.20 116.42 117.69 2kay h ASP 85 Ca 0.04 -0.52 0.06 0.00 0.42 0.00 0.00 57.03 57.03 2kay h ASP 85 Cb 0.98 -0.24 -0.06 0.00 1.72 0.00 0.00 39.33 41.73 2kay h ASP 85 CO 0.09 1.30 -0.15 0.15 -2.88 0.00 0.00 179.24 177.75 2kay h PHE 86 N 0.49 -0.37 -0.33 0.28 3.04 -1.44 -1.86 116.94 116.75 2kay h PHE 86 Ca -0.04 0.03 0.10 0.00 3.98 0.00 0.00 57.97 62.04 2kay h PHE 86 Cb 1.33 0.20 -0.01 0.00 2.56 0.00 0.00 35.95 40.03 2kay h PHE 86 CO 0.07 -0.22 0.30 0.35 -2.02 0.00 0.00 178.31 176.79 2kay h PHE 87 N -0.13 0.00 0.00 0.41 3.04 -1.42 -0.06 116.94 118.78 2kay h PHE 87 Ca 0.13 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.08 2kay h PHE 87 Cb 0.34 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.85 2kay h PHE 87 CO -0.32 0.00 -0.25 1.28 -2.02 0.00 0.00 178.31 177.00 2kay n LEU 88 N -4.02 0.46 -0.01 0.59 4.77 -0.71 -2.96 117.00 115.12 2kay n LEU 88 Ca 0.05 0.35 -0.19 0.00 -0.03 0.00 0.00 56.01 56.19 2kay n LEU 88 Cb 0.46 -0.33 -0.14 0.00 -2.33 0.00 0.00 43.42 41.08 2kay n LEU 88 CO 0.31 -0.03 -0.80 -0.62 -1.33 0.00 0.00 177.39 174.92 2kay n GLU 89 N -1.82 0.73 -0.01 3.23 -0.58 -0.12 -4.54 120.64 117.54 2kay n GLU 89 Ca 0.06 0.26 0.01 0.00 -0.42 0.00 0.00 57.16 57.06 2kay n GLU 89 Cb 0.38 -1.71 0.33 0.00 -0.57 0.00 0.00 31.44 29.87 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 0.06 0.51 -0.64 1.62 3.32 -1.35 -3.26 116.42 116.67 2kay h ASP 90 Ca -0.41 -0.07 -0.11 0.00 0.02 0.00 0.00 57.03 56.46 2kay h ASP 90 Cb 2.03 -0.13 -0.07 0.00 0.22 0.00 0.00 39.33 41.38 2kay h ASP 90 CO 0.08 0.51 0.14 0.59 -1.72 0.00 0.00 179.24 178.84 2kay n ASN 91 N -4.34 5.16 0.00 6.45 3.02 -1.16 -5.10 115.26 119.31 2kay n ASN 91 Ca 0.02 -3.04 0.13 0.00 -0.03 0.00 0.00 54.58 51.66 2kay n ASN 91 Cb 0.18 -0.71 0.76 0.00 -0.61 0.00 0.00 39.78 39.40 2kay n ASN 91 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93