#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 0.98 0.98 0.03 8.01 -1.26 -5.17 118.70 122.26 2kay s GLU 2 Ca 0.00 -0.33 -0.11 0.00 0.01 0.00 0.00 54.97 54.54 2kay s GLU 2 Cb 0.00 0.44 0.18 0.00 -4.31 0.00 0.00 34.13 30.44 2kay s GLU 2 CO 0.00 -0.35 1.11 0.95 0.01 0.00 0.00 175.26 176.98 2kay s THR 3 N -2.56 2.14 -0.00 3.63 -4.23 -1.26 -4.92 115.64 108.44 2kay s THR 3 Ca -0.05 0.05 0.28 0.00 -1.18 0.00 0.00 61.69 60.79 2kay s THR 3 Cb -0.01 -2.12 0.33 0.00 1.34 0.00 0.00 72.50 72.05 2kay s THR 3 CO -0.03 -0.06 1.85 1.55 -0.54 0.00 0.00 174.62 177.40 2kay h PRO 4 N -2.04 0.00 0.05 3.99 0.13 -2.02 -2.96 132.00 129.15 2kay h PRO 4 Ca -0.48 0.00 -0.19 0.00 -0.87 0.00 0.00 66.00 64.45 2kay h PRO 4 Cb 1.28 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.43 2kay h PRO 4 CO 0.45 0.08 -0.79 -0.07 -0.23 0.00 0.00 178.00 177.43 2kay h LEU 5 N 0.00 0.61 -0.48 1.56 -0.00 -1.98 -0.10 115.31 114.92 2kay h LEU 5 Ca -0.00 -0.81 0.10 0.00 -0.00 0.00 0.00 57.88 57.16 2kay h LEU 5 Cb 0.70 -0.19 -0.09 0.00 -0.00 0.00 0.00 40.66 41.08 2kay h LEU 5 CO 0.01 1.35 -0.07 -0.33 -0.00 0.00 0.00 178.44 179.41 2kay h GLU 6 N -0.06 0.05 -0.59 1.13 4.39 -1.94 -0.94 114.58 116.62 2kay h GLU 6 Ca -0.11 -0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.52 2kay h GLU 6 Cb 1.52 -0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 30.13 2kay h GLU 6 CO 0.15 0.03 0.11 0.87 -1.16 0.00 0.00 179.01 179.02 2kay h LYS 7 N 0.05 0.94 0.20 2.33 1.57 -1.52 -1.59 116.57 118.54 2kay h LYS 7 Ca 0.24 -0.22 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 2kay h LYS 7 Cb 0.36 -0.13 0.00 0.00 0.08 0.00 0.00 32.23 32.55 2kay h LYS 7 CO -0.46 0.86 -0.10 0.00 -0.57 0.00 0.00 179.45 179.18 2kay h ALA 8 N 1.23 -0.27 -0.12 3.86 0.00 0.03 0.99 119.26 124.98 2kay h ALA 8 Ca 0.19 -0.10 -0.08 0.00 0.00 0.00 0.00 54.91 54.92 2kay h ALA 8 Cb 0.37 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 2kay h ALA 8 CO 0.01 -0.60 -0.28 -0.07 0.00 0.00 0.00 179.25 178.31 2kay h LEU 9 N -0.37 0.21 0.13 0.00 3.38 -1.24 -1.99 115.31 115.43 2kay h LEU 9 Ca -0.03 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.88 2kay h LEU 9 Cb 0.29 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 40.97 2kay h LEU 9 CO 0.05 0.49 -0.11 0.74 0.09 0.00 0.00 178.44 179.69 2kay h THR 10 N 0.19 0.74 -0.91 0.22 2.02 -1.13 -2.45 112.91 111.60 2kay h THR 10 Ca 0.03 0.00 0.09 0.00 0.77 0.00 0.00 66.41 67.30 2kay h THR 10 Cb 0.59 0.74 -0.07 0.00 -1.74 0.00 0.00 68.15 67.67 2kay h THR 10 CO 0.04 0.00 0.55 0.74 0.37 0.00 0.00 175.52 177.23 2kay h THR 11 N -0.26 0.97 0.31 3.16 2.02 -0.27 0.63 112.91 119.48 2kay h THR 11 Ca -0.00 -0.32 -0.01 0.00 0.77 0.00 0.00 66.41 66.85 2kay h THR 11 Cb 0.24 -0.06 -0.01 0.00 -1.74 0.00 0.00 68.15 66.58 2kay h THR 11 CO -0.02 0.17 -0.23 0.24 0.37 0.00 0.00 175.52 176.05 2kay h MET 12 N 0.95 -0.53 -0.15 6.66 2.07 -1.29 -1.75 114.93 120.89 2kay h MET 12 Ca 0.42 0.04 -0.05 0.00 -2.07 0.00 0.00 59.70 58.04 2kay h MET 12 Cb 0.32 0.12 -0.01 0.00 -1.87 0.00 0.00 31.60 30.16 2kay h MET 12 CO -0.22 -0.35 -0.11 0.28 1.07 0.00 0.00 176.91 177.57 2kay h VAL 13 N -0.55 1.17 0.63 -2.22 2.07 -0.90 -0.93 116.25 115.51 2kay h VAL 13 Ca -0.02 -0.73 -0.03 0.00 0.82 0.00 0.00 66.70 66.74 2kay h VAL 13 Cb 0.48 1.18 0.01 0.00 -1.52 0.00 0.00 31.29 31.43 2kay h VAL 13 CO -0.00 0.23 -0.30 0.74 0.02 0.00 0.00 177.57 178.25 2kay h THR 14 N 0.22 0.27 -0.34 2.57 2.02 -0.60 -0.46 112.91 116.59 2kay h THR 14 Ca 0.05 -0.26 -0.10 0.00 0.77 0.00 0.00 66.41 66.87 2kay h THR 14 Cb 0.34 0.34 -0.02 0.00 -1.74 0.00 0.00 68.15 67.08 2kay h THR 14 CO 0.02 0.03 -0.20 0.00 0.37 0.00 0.00 175.52 175.74 2kay h THR 15 N -1.04 1.26 -0.34 3.16 1.03 -1.33 -2.12 112.91 113.53 2kay h THR 15 Ca -0.09 -1.24 0.05 0.00 -0.01 0.00 0.00 66.41 65.12 2kay h THR 15 Cb 0.69 1.21 -0.04 0.00 -1.07 0.00 0.00 68.15 68.94 2kay h THR 15 CO 0.14 0.41 0.09 0.15 -0.01 0.00 0.00 175.52 176.30 2kay h PHE 16 N 0.57 0.15 -0.60 0.00 3.57 -1.10 -1.37 116.94 118.16 2kay h PHE 16 Ca 0.09 0.02 -0.00 0.00 3.53 0.00 0.00 57.97 61.60 2kay h PHE 16 Cb 0.65 -0.02 -0.03 0.00 2.79 0.00 0.00 35.95 39.34 2kay h PHE 16 CO 0.03 0.05 0.36 0.45 -2.23 0.00 0.00 178.31 176.96 2kay h HIS 17 N 0.22 0.80 0.00 0.41 3.86 -0.89 0.23 115.15 119.77 2kay h HIS 17 Ca 0.16 -0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.35 2kay h HIS 17 Cb 0.16 -0.26 -0.00 0.00 1.06 0.00 0.00 27.41 28.37 2kay h HIS 17 CO -0.17 0.55 -0.04 -0.22 0.86 0.00 0.00 177.93 178.91 2kay h LYS 18 N 0.81 0.00 0.01 2.45 3.64 -0.59 -1.48 116.57 121.42 2kay h LYS 18 Ca 0.22 0.00 -0.37 0.00 -1.27 0.00 0.00 60.65 59.23 2kay h LYS 18 Cb -0.01 0.00 -0.05 0.00 -0.41 0.00 0.00 32.23 31.76 2kay h LYS 18 CO -0.04 0.04 -2.03 0.66 -2.27 0.00 0.00 179.45 175.81 2kay n TYR 19 N -3.48 0.50 -0.34 1.91 4.02 -0.76 -4.77 117.16 114.23 2kay n TYR 19 Ca -0.02 0.18 0.09 0.00 -0.01 0.00 0.00 57.90 58.14 2kay n TYR 19 Cb 0.15 -1.05 0.28 0.00 -0.02 0.00 0.00 39.34 38.70 2kay n TYR 19 CO 0.00 0.00 0.00 1.03 -1.01 0.00 0.00 176.86 176.88 2kay h SER 20 N -0.77 0.85 0.00 7.72 0.87 0.05 -1.67 113.55 120.61 2kay h SER 20 Ca -0.54 0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.07 2kay h SER 20 Cb 1.59 -0.12 0.00 0.00 -0.44 0.00 0.00 62.40 63.42 2kay h SER 20 CO -0.26 0.44 0.00 0.61 -0.53 0.00 0.00 176.83 177.10 2kay n GLY 21 N -1.37 -0.89 3.02 5.77 0.00 -0.61 -4.28 105.19 106.83 2kay n GLY 21 Ca 0.19 -0.05 -0.32 0.00 0.00 0.00 0.00 46.02 45.84 2kay n GLY 21 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2kay s ARG 22 N -2.00 1.76 0.00 1.61 0.52 -0.63 -4.92 118.95 115.29 2kay s ARG 22 Ca 0.11 -2.12 0.00 0.00 -0.52 0.00 0.00 55.73 53.20 2kay s ARG 22 Cb 0.05 -3.33 0.00 0.00 0.52 0.00 0.00 34.95 32.20 2kay s ARG 22 CO 0.09 -1.02 0.00 0.39 0.02 0.00 0.00 175.30 174.78 2kay n GLU 23 N 3.93 0.00 0.00 3.54 1.02 -1.26 -4.83 120.64 123.04 2kay n GLU 23 Ca 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.18 2kay n GLU 23 Cb 0.39 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.81 2kay n GLU 23 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2kay n GLY 24 N -0.02 1.55 3.93 0.62 0.00 -1.26 -4.74 105.19 105.27 2kay n GLY 24 Ca 0.00 -0.60 -0.26 0.00 0.00 0.00 0.00 46.02 45.17 2kay n GLY 24 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kay s SER 25 N -4.00 5.69 0.37 1.61 0.01 -1.26 -4.99 113.70 111.12 2kay s SER 25 Ca 0.00 0.59 0.27 0.00 1.31 0.00 0.00 55.95 58.12 2kay s SER 25 Cb 0.00 -1.67 1.29 0.00 0.21 0.00 0.00 66.02 65.85 2kay s SER 25 CO 0.00 -0.94 1.82 0.07 0.41 0.00 0.00 173.24 174.60 2kay h LYS 26 N 0.01 0.00 -0.11 12.44 5.09 -1.85 -2.32 116.57 129.83 2kay h LYS 26 Ca -0.46 0.00 0.00 0.00 0.09 0.00 0.00 60.65 60.28 2kay h LYS 26 Cb 1.25 0.00 0.00 0.00 0.10 0.00 0.00 32.23 33.58 2kay h LYS 26 CO 0.60 0.00 0.00 1.47 -2.09 0.00 0.00 179.45 179.43 2kay n LEU 27 N -2.47 2.34 -4.20 7.07 -0.00 -1.26 -4.04 117.00 114.43 2kay n LEU 27 Ca 0.00 -2.10 -0.29 0.00 -0.00 0.00 0.00 56.01 53.62 2kay n LEU 27 Cb 0.15 -0.11 -0.16 0.00 -0.00 0.00 0.00 43.42 43.30 2kay n LEU 27 CO 0.17 0.58 -0.54 0.42 -0.00 0.00 0.00 177.39 178.03 2kay s THR 28 N -1.18 1.79 -0.52 1.47 -4.23 -0.87 -3.98 115.64 108.13 2kay s THR 28 Ca 0.10 -0.91 -0.18 0.00 -1.18 0.00 0.00 61.69 59.52 2kay s THR 28 Cb 0.06 -1.53 0.07 0.00 1.34 0.00 0.00 72.50 72.44 2kay s THR 28 CO 0.05 0.50 0.59 -0.76 -0.54 0.00 0.00 174.62 174.46 2kay s LEU 29 N 0.01 5.21 0.65 4.79 1.43 -0.58 -4.37 118.68 125.82 2kay s LEU 29 Ca -0.06 -1.11 -0.18 0.00 -1.03 0.00 0.00 54.13 51.75 2kay s LEU 29 Cb -0.14 -2.36 -0.01 0.00 0.03 0.00 0.00 46.19 43.71 2kay s LEU 29 CO 0.04 -0.88 1.20 -0.24 0.23 0.00 0.00 176.35 176.69 2kay n SER 30 N 5.98 1.64 -0.45 2.29 2.88 -1.26 -0.71 113.62 123.99 2kay n SER 30 Ca -0.08 0.80 0.41 0.00 -1.33 0.00 0.00 58.87 58.66 2kay n SER 30 Cb 0.44 -1.51 0.77 0.00 -0.75 0.00 0.00 64.21 63.16 2kay n SER 30 CO 0.00 0.00 0.00 -0.09 -1.23 0.00 0.00 175.04 173.72 2kay h ARG 31 N 0.38 0.01 0.15 -1.46 2.43 -1.70 0.18 114.38 114.37 2kay h ARG 31 Ca -0.50 -0.00 -0.29 0.00 -0.81 0.00 0.00 59.98 58.38 2kay h ARG 31 Cb 1.34 -0.00 0.02 0.00 -0.42 0.00 0.00 29.97 30.91 2kay h ARG 31 CO 0.52 0.01 -1.28 0.87 -1.51 0.00 0.00 179.97 178.58 2kay h LYS 32 N 0.01 0.40 0.03 0.20 6.56 -1.90 -1.59 116.57 120.28 2kay h LYS 32 Ca 0.69 -0.63 0.00 0.00 -1.06 0.00 0.00 60.65 59.66 2kay h LYS 32 Cb 2.74 0.23 -0.01 0.00 -0.57 0.00 0.00 32.23 34.62 2kay h LYS 32 CO -0.02 1.29 -0.04 0.93 -2.06 0.00 0.00 179.45 179.54 2kay h GLU 33 N 0.13 -0.08 -0.41 3.15 5.08 -0.99 -3.08 114.58 118.38 2kay h GLU 33 Ca -0.17 0.01 0.03 0.00 -1.00 0.00 0.00 59.36 58.23 2kay h GLU 33 Cb 1.98 0.02 -0.04 0.00 0.50 0.00 0.00 28.75 31.21 2kay h GLU 33 CO 0.22 -0.05 0.20 1.25 -1.00 0.00 0.00 179.01 179.63 2kay h LEU 34 N -0.08 0.30 -0.49 1.33 5.85 -1.38 -1.97 115.31 118.86 2kay h LEU 34 Ca 0.01 0.02 0.10 0.00 0.84 0.00 0.00 57.88 58.85 2kay h LEU 34 Cb 0.09 -0.03 -0.10 0.00 0.37 0.00 0.00 40.66 40.99 2kay h LEU 34 CO -0.02 0.21 -0.17 0.50 -0.34 0.00 0.00 178.44 178.62 2kay h LYS 35 N 0.41 -0.05 0.00 1.25 1.63 -1.20 -1.18 116.57 117.42 2kay h LYS 35 Ca 0.18 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.98 2kay h LYS 35 Cb 0.09 0.01 0.00 0.00 -0.60 0.00 0.00 32.23 31.73 2kay h LYS 35 CO -0.13 -0.04 -0.57 -1.91 -3.45 0.00 0.00 179.45 173.35 2kay n GLU 36 N -5.38 0.12 0.39 1.90 4.07 -1.17 -2.25 120.64 118.31 2kay n GLU 36 Ca 0.04 0.03 -0.15 0.00 -0.06 0.00 0.00 57.16 57.01 2kay n GLU 36 Cb 0.29 -1.57 -0.07 0.00 -0.06 0.00 0.00 31.44 30.03 2kay n GLU 36 CO 0.00 0.00 0.00 1.25 -0.06 0.00 0.00 177.13 178.32 2kay h LEU 37 N 0.00 -0.85 -0.72 4.31 6.46 -0.93 -3.20 115.31 120.38 2kay h LEU 37 Ca 0.00 0.03 0.04 0.00 -0.12 0.00 0.00 57.88 57.83 2kay h LEU 37 Cb 0.60 0.22 -0.05 0.00 -0.73 0.00 0.00 40.66 40.70 2kay h LEU 37 CO 0.00 -0.52 0.44 0.40 -0.62 0.00 0.00 178.44 178.14 2kay h ILE 38 N -1.18 1.06 0.00 4.05 2.04 -1.30 -0.61 117.51 121.57 2kay h ILE 38 Ca -0.10 -0.29 0.00 0.00 1.00 0.00 0.00 64.86 65.47 2kay h ILE 38 Cb 0.77 0.14 0.00 0.00 -0.74 0.00 0.00 36.82 37.00 2kay h ILE 38 CO 0.17 0.15 0.00 0.29 0.00 0.00 0.00 178.15 178.76 2kay n LYS 39 N -4.68 0.07 -0.03 2.37 5.02 -0.95 -1.90 118.16 118.06 2kay n LYS 39 Ca 0.08 0.46 0.01 0.00 -2.02 0.00 0.00 58.31 56.85 2kay n LYS 39 Cb 0.12 -1.69 -0.09 0.00 -0.02 0.00 0.00 35.03 33.34 2kay n LYS 39 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 2kay n LYS 40 N -1.84 1.10 -0.04 1.97 4.01 -0.33 -4.48 118.16 118.54 2kay n LYS 40 Ca 0.01 -0.07 -0.12 0.00 -0.51 0.00 0.00 58.31 57.62 2kay n LYS 40 Cb 0.09 -1.28 -0.07 0.00 -0.51 0.00 0.00 35.03 33.27 2kay n LYS 40 CO 0.00 0.00 0.00 0.93 -1.11 0.00 0.00 177.40 177.22 2kay h GLU 41 N 0.00 0.21 -6.22 1.97 5.08 -1.05 -3.48 114.58 111.10 2kay h GLU 41 Ca -0.12 -0.06 -0.57 0.00 -1.00 0.00 0.00 59.36 57.61 2kay h GLU 41 Cb 1.00 -0.02 -0.22 0.00 0.50 0.00 0.00 28.75 30.01 2kay h GLU 41 CO 0.01 0.44 -0.83 -0.51 -1.00 0.00 0.00 179.01 177.12 2kay s LEU 42 N -9.56 2.29 0.00 1.33 1.43 -0.80 -5.03 118.68 108.35 2kay s LEU 42 Ca -0.14 -0.68 0.00 0.00 -1.03 0.00 0.00 54.13 52.28 2kay s LEU 42 Cb 0.05 -0.91 0.00 0.00 0.03 0.00 0.00 46.19 45.36 2kay s LEU 42 CO 0.71 0.07 0.19 0.00 0.23 0.00 0.00 176.35 177.55 2kay n LEU 44 N 0.00 0.82 0.00 0.00 -0.00 -1.26 -4.84 117.00 111.73 2kay n LEU 44 Ca 0.00 -0.41 0.00 0.00 -0.00 0.00 0.00 56.01 55.60 2kay n LEU 44 Cb 0.51 -0.15 0.00 0.00 -0.00 0.00 0.00 43.42 43.78 2kay n LEU 44 CO 0.00 0.14 0.00 0.61 -0.00 0.00 0.00 177.39 178.14 2kay n GLY 45 N 0.79 1.46 0.27 1.47 0.00 -1.26 -4.60 105.19 103.32 2kay n GLY 45 Ca 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 46.00 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 0.61 -3.68 1.61 4.81 -2.02 -3.34 114.58 112.57 2kay h GLU 46 Ca 0.00 -0.15 -0.73 0.00 -0.13 0.00 0.00 59.36 58.36 2kay h GLU 46 Cb 0.00 -0.08 -0.08 0.00 0.63 0.00 0.00 28.75 29.22 2kay h GLU 46 CO 0.00 0.64 2.76 -0.12 -0.73 0.00 0.00 179.01 181.57 2kay n MET 47 N -4.25 3.27 -0.99 1.92 1.56 -1.26 -4.73 117.12 112.64 2kay n MET 47 Ca 0.02 -2.94 -0.30 0.00 -0.27 0.00 0.00 57.70 54.20 2kay n MET 47 Cb 0.27 -3.09 0.15 0.00 2.15 0.00 0.00 33.22 32.70 2kay n MET 47 CO 0.00 0.00 0.00 0.15 -0.73 0.00 0.00 175.97 175.39 2kay s LYS 48 N 1.91 1.10 0.26 2.12 1.02 -1.26 -4.84 119.74 120.05 2kay s LYS 48 Ca 0.46 1.09 -0.04 0.00 0.02 0.00 0.00 55.97 57.50 2kay s LYS 48 Cb 0.13 -1.77 0.54 0.00 -0.52 0.00 0.00 37.83 36.21 2kay s LYS 48 CO -0.05 -2.43 1.63 1.05 -0.92 0.00 0.00 175.35 174.63 2kay h GLU 49 N -1.70 0.12 -0.27 1.68 -0.00 -1.96 -1.36 114.58 111.10 2kay h GLU 49 Ca -0.48 -0.01 -0.16 0.00 -0.00 0.00 0.00 59.36 58.71 2kay h GLU 49 Cb 1.28 -0.03 -0.01 0.00 -0.00 0.00 0.00 28.75 29.99 2kay h GLU 49 CO 0.50 0.08 -0.47 1.03 -0.00 0.00 0.00 179.01 180.15 2kay h SER 50 N 0.13 0.77 -0.10 3.06 0.87 -1.97 -3.18 113.55 113.13 2kay h SER 50 Ca 0.47 -0.38 -0.03 0.00 -1.23 0.00 0.00 61.79 60.62 2kay h SER 50 Cb 0.88 -0.22 -0.01 0.00 -0.44 0.00 0.00 62.40 62.61 2kay h SER 50 CO -0.69 1.12 -0.02 0.28 -0.53 0.00 0.00 176.83 177.00 2kay h SER 51 N 0.57 0.28 0.14 6.23 0.02 -1.65 -2.97 113.55 116.17 2kay h SER 51 Ca 0.03 -0.04 -0.04 0.00 -0.84 0.00 0.00 61.79 60.90 2kay h SER 51 Cb 1.03 -0.07 -0.01 0.00 0.14 0.00 0.00 62.40 63.49 2kay h SER 51 CO 0.10 0.35 -0.17 0.40 -1.14 0.00 0.00 176.83 176.37 2kay h ILE 52 N 0.30 1.15 0.00 3.27 2.04 -1.26 -2.03 117.51 120.98 2kay h ILE 52 Ca 0.07 -0.67 -0.10 0.00 1.00 0.00 0.00 64.86 65.16 2kay h ILE 52 Cb 0.24 1.31 -0.01 0.00 -0.74 0.00 0.00 36.82 37.61 2kay h ILE 52 CO 0.01 0.20 -0.54 0.44 0.00 0.00 0.00 178.15 178.26 2kay h ASP 53 N 0.06 0.00 -0.10 1.72 3.32 -1.60 0.20 116.42 120.02 2kay h ASP 53 Ca 0.01 0.00 -0.18 0.00 0.02 0.00 0.00 57.03 56.88 2kay h ASP 53 Cb 0.34 0.00 0.01 0.00 0.22 0.00 0.00 39.33 39.90 2kay h ASP 53 CO 0.02 0.45 -0.65 -0.78 -1.72 0.00 0.00 179.24 176.56 2kay h ASP 54 N 0.00 0.75 -0.53 6.45 1.82 -1.60 -2.08 116.42 121.24 2kay h ASP 54 Ca -0.02 -0.66 0.04 0.00 -0.39 0.00 0.00 57.03 56.00 2kay h ASP 54 Cb 1.35 -0.22 -0.04 0.00 0.68 0.00 0.00 39.33 41.10 2kay h ASP 54 CO 0.06 1.29 0.29 0.25 -1.61 0.00 0.00 179.24 179.51 2kay h LEU 55 N 0.26 0.44 -0.40 2.28 5.85 -1.37 -2.29 115.31 120.08 2kay h LEU 55 Ca -0.05 0.02 0.04 0.00 0.84 0.00 0.00 57.88 58.73 2kay h LEU 55 Cb 1.29 -0.07 -0.04 0.00 0.37 0.00 0.00 40.66 42.21 2kay h LEU 55 CO 0.13 0.30 0.15 -0.03 -0.34 0.00 0.00 178.44 178.66 2kay h MET 56 N 0.56 0.31 -0.05 1.25 4.05 -0.59 0.15 114.93 120.61 2kay h MET 56 Ca 0.23 -0.02 0.01 0.00 -0.28 0.00 0.00 59.70 59.64 2kay h MET 56 Cb 0.10 -0.07 -0.00 0.00 -0.80 0.00 0.00 31.60 30.82 2kay h MET 56 CO -0.14 0.21 0.05 -0.22 0.23 0.00 0.00 176.91 177.04 2kay h LYS 57 N 0.32 0.00 0.04 0.39 3.11 -1.09 0.60 116.57 119.94 2kay h LYS 57 Ca 0.18 0.00 -0.30 0.00 -2.81 0.00 0.00 60.65 57.72 2kay h LYS 57 Cb 0.15 0.00 -0.04 0.00 -1.00 0.00 0.00 32.23 31.34 2kay h LYS 57 CO -0.17 0.00 -1.69 1.03 -2.81 0.00 0.00 179.45 175.80 2kay h SER 58 N 0.00 0.14 -0.02 4.20 0.87 -0.66 -3.34 113.55 114.73 2kay h SER 58 Ca 0.02 -0.27 0.01 0.00 -1.23 0.00 0.00 61.79 60.33 2kay h SER 58 Cb 0.13 -0.04 -0.01 0.00 -0.44 0.00 0.00 62.40 62.03 2kay h SER 58 CO -0.00 1.24 -0.05 -0.07 -0.53 0.00 0.00 176.83 177.42 2kay h LEU 59 N 0.02 -0.14 -7.26 2.23 3.38 -0.30 -3.40 115.31 109.84 2kay h LEU 59 Ca -0.29 0.03 -0.78 0.00 0.09 0.00 0.00 57.88 56.93 2kay h LEU 59 Cb 2.00 0.07 -0.30 0.00 0.09 0.00 0.00 40.66 42.52 2kay h LEU 59 CO 0.10 -0.07 0.43 -0.67 0.09 0.00 0.00 178.44 178.31 2kay n ASP 60 N -5.16 5.53 0.33 -0.43 2.03 0.16 -4.55 116.55 114.45 2kay n ASP 60 Ca -0.06 -3.19 0.21 0.00 0.52 0.00 0.00 54.79 52.27 2kay n ASP 60 Cb 0.09 -1.26 1.13 0.00 -0.72 0.00 0.00 41.12 40.36 2kay n ASP 60 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 2kay h LYS 61 N 6.05 0.00 -0.00 -0.67 6.56 -1.79 -0.49 116.57 126.22 2kay h LYS 61 Ca 0.18 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.77 2kay h LYS 61 Cb 0.77 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.43 2kay h LYS 61 CO 1.09 0.00 -0.81 0.27 -2.06 0.00 0.00 179.45 177.94 2kay n ASN 62 N -3.27 1.31 -2.94 0.86 0.23 -1.26 -5.01 115.26 105.18 2kay n ASN 62 Ca -0.03 -1.16 -0.20 0.00 -0.53 0.00 0.00 54.58 52.66 2kay n ASN 62 Cb 0.08 0.83 0.01 0.00 -2.08 0.00 0.00 39.78 38.62 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 -1.01 -4.89 0.15 0.53 7.64 -0.19 -4.89 113.62 110.96 2kay n SER 63 Ca 0.06 -0.19 0.13 0.00 1.01 0.00 0.00 58.87 59.87 2kay n SER 63 Cb 0.37 -4.03 0.51 0.00 -1.01 0.00 0.00 64.21 60.05 2kay n SER 63 CO 0.00 0.00 0.00 -2.24 -3.01 0.00 0.00 175.04 169.79 2kay h ASP 64 N -0.82 0.00 0.00 6.43 3.04 -1.95 -3.47 116.42 119.65 2kay h ASP 64 Ca -0.45 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.34 2kay h ASP 64 Cb 1.31 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.60 2kay h ASP 64 CO 0.51 0.00 0.00 0.00 -2.04 0.00 0.00 179.24 177.71 2kay n GLN 65 N -2.38 -0.63 -3.92 4.15 6.02 -1.26 -5.01 117.38 114.34 2kay n GLN 65 Ca 0.02 0.16 -0.35 0.00 -0.01 0.00 0.00 57.00 56.82 2kay n GLN 65 Cb 0.26 -4.12 -0.10 0.00 1.02 0.00 0.00 30.24 27.30 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 -1.01 3.90 -0.49 -1.09 0.41 -1.26 -1.60 118.70 117.56 2kay s GLU 66 Ca 0.00 -0.37 -0.12 0.00 -0.41 0.00 0.00 54.97 54.07 2kay s GLU 66 Cb 0.00 -3.27 0.12 0.00 -1.78 0.00 0.00 34.13 29.19 2kay s GLU 66 CO 0.00 0.13 0.39 0.42 -0.49 0.00 0.00 175.26 175.71 2kay s ILE 67 N 0.77 4.58 0.63 -1.63 -1.09 0.11 -4.90 121.20 119.66 2kay s ILE 67 Ca 0.04 -1.62 -0.14 0.00 -2.23 0.00 0.00 60.65 56.70 2kay s ILE 67 Cb -0.13 -3.95 -0.02 0.00 -1.58 0.00 0.00 42.46 36.77 2kay s ILE 67 CO 0.02 -0.77 1.05 -0.62 -1.23 0.00 0.00 174.94 173.39 2kay s ASP 68 N 2.91 5.73 0.32 3.58 -1.08 -1.26 -1.52 116.67 125.35 2kay s ASP 68 Ca 0.05 1.70 0.10 0.00 -0.52 0.00 0.00 52.55 53.88 2kay s ASP 68 Cb -0.27 -2.51 0.95 0.00 -1.46 0.00 0.00 42.92 39.63 2kay s ASP 68 CO 0.01 -1.20 1.67 -0.26 0.52 0.00 0.00 175.17 175.90 2kay h PHE 69 N 0.02 0.77 0.00 -5.34 0.04 -1.99 0.99 116.94 111.43 2kay h PHE 69 Ca -0.46 0.04 0.00 0.00 2.80 0.00 0.00 57.97 60.36 2kay h PHE 69 Cb 1.21 -0.18 0.00 0.00 2.20 0.00 0.00 35.95 39.18 2kay h PHE 69 CO 0.61 -0.16 -0.01 0.36 -0.60 0.00 0.00 178.31 178.51 2kay n LYS 70 N -5.08 0.01 -0.07 1.51 2.85 -1.26 -1.64 118.16 114.48 2kay n LYS 70 Ca 0.28 0.01 -0.09 0.00 -1.05 0.00 0.00 58.31 57.46 2kay n LYS 70 Cb 0.87 -1.51 -0.08 0.00 -0.65 0.00 0.00 35.03 33.65 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 0.00 -0.84 -1.58 5.08 -1.16 -3.42 114.58 112.66 2kay h GLU 71 Ca 0.00 0.00 0.14 0.00 -1.00 0.00 0.00 59.36 58.50 2kay h GLU 71 Cb 0.51 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 29.70 2kay h GLU 71 CO 0.00 0.63 0.55 -0.92 -1.00 0.00 0.00 179.01 178.27 2kay h TYR 72 N -1.00 0.73 0.00 4.33 3.20 -0.44 -2.94 116.97 120.85 2kay h TYR 72 Ca -0.02 0.02 -0.03 0.00 3.14 0.00 0.00 58.73 61.84 2kay h TYR 72 Cb 0.67 -0.23 -0.00 0.00 1.54 0.00 0.00 36.73 38.70 2kay h TYR 72 CO 0.16 0.28 -0.12 0.66 -1.64 0.00 0.00 178.16 177.50 2kay h SER 73 N 0.63 0.00 0.04 -2.11 4.64 -1.56 -2.41 113.55 112.79 2kay h SER 73 Ca 0.42 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.73 2kay h SER 73 Cb 0.70 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.79 2kay h SER 73 CO -0.17 0.12 -0.03 1.62 -0.87 0.00 0.00 176.83 177.50 2kay h VAL 74 N 0.00 0.83 0.24 0.95 3.04 -1.82 -1.01 116.25 118.49 2kay h VAL 74 Ca -0.00 -0.11 -0.01 0.00 -1.01 0.00 0.00 66.70 65.57 2kay h VAL 74 Cb 0.48 1.06 0.00 0.00 -2.01 0.00 0.00 31.29 30.82 2kay h VAL 74 CO 0.02 0.03 -0.12 0.15 -1.01 0.00 0.00 177.57 176.64 2kay h PHE 75 N 0.00 -0.30 0.00 3.17 3.57 -1.66 -1.82 116.94 119.90 2kay h PHE 75 Ca -0.00 -0.01 -0.01 0.00 3.53 0.00 0.00 57.97 61.48 2kay h PHE 75 Cb 0.06 0.10 -0.00 0.00 2.79 0.00 0.00 35.95 38.90 2kay h PHE 75 CO 0.00 -0.10 -0.04 1.37 -2.23 0.00 0.00 178.31 177.30 2kay h LEU 76 N -1.06 0.00 0.28 0.59 -0.00 -1.69 -1.03 115.31 112.40 2kay h LEU 76 Ca -0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 57.88 57.84 2kay h LEU 76 Cb 0.33 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 40.98 2kay h LEU 76 CO 0.05 0.04 -0.20 0.74 -0.00 0.00 0.00 178.44 179.08 2kay h THR 77 N 0.00 0.58 -0.93 0.15 2.02 -1.18 -0.95 112.91 112.60 2kay h THR 77 Ca -0.00 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.17 2kay h THR 77 Cb 0.12 0.58 -0.04 0.00 -1.74 0.00 0.00 68.15 67.07 2kay h THR 77 CO 0.01 0.00 0.56 0.24 0.37 0.00 0.00 175.52 176.69 2kay h MET 78 N -0.47 1.27 0.14 6.66 2.86 -0.33 0.95 114.93 126.02 2kay h MET 78 Ca -0.02 -0.12 -0.01 0.00 -2.06 0.00 0.00 59.70 57.49 2kay h MET 78 Cb 0.41 -0.26 0.00 0.00 0.06 0.00 0.00 31.60 31.80 2kay h MET 78 CO 0.01 0.89 -0.07 -0.07 1.06 0.00 0.00 176.91 178.73 2kay h LEU 79 N 1.29 -0.16 -1.19 1.22 3.38 -1.25 -0.85 115.31 117.75 2kay h LEU 79 Ca 0.33 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.26 2kay h LEU 79 Cb -0.05 0.04 -0.02 0.00 0.09 0.00 0.00 40.66 40.73 2kay h LEU 79 CO -0.06 -0.11 0.04 0.00 0.09 0.00 0.00 178.44 178.39 2kay h MET 81 N 0.58 0.69 -0.19 0.00 2.86 -0.65 -1.34 114.93 116.87 2kay h MET 81 Ca 0.13 -0.11 -0.01 0.00 -2.06 0.00 0.00 59.70 57.64 2kay h MET 81 Cb 0.31 -0.12 -0.01 0.00 0.06 0.00 0.00 31.60 31.85 2kay h MET 81 CO 0.01 0.60 0.09 0.00 1.06 0.00 0.00 176.91 178.67 2kay h ALA 82 N 1.05 0.24 -0.18 6.32 0.00 -0.48 -2.73 119.26 123.48 2kay h ALA 82 Ca 0.16 -0.08 -0.03 0.00 0.00 0.00 0.00 54.91 54.95 2kay h ALA 82 Cb 0.16 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.86 2kay h ALA 82 CO -0.02 -0.20 -0.03 1.88 0.00 0.00 0.00 179.25 180.88 2kay h TYR 83 N 0.17 0.27 -0.52 0.00 0.05 -0.98 -0.91 116.97 115.05 2kay h TYR 83 Ca 0.06 -0.02 -0.13 0.00 0.05 0.00 0.00 58.73 58.70 2kay h TYR 83 Cb 0.12 -0.08 -0.02 0.00 1.01 0.00 0.00 36.73 37.77 2kay h TYR 83 CO -0.02 0.31 -0.17 -0.97 -1.05 0.00 0.00 178.16 176.26 2kay h ASN 84 N 0.26 1.04 -0.16 3.88 -1.24 -1.02 -1.15 115.58 117.20 2kay h ASN 84 Ca 0.06 -0.37 -0.21 0.00 0.71 0.00 0.00 56.30 56.49 2kay h ASN 84 Cb 0.23 -0.29 0.01 0.00 0.73 0.00 0.00 38.32 39.00 2kay h ASN 84 CO 0.01 1.18 -0.70 -0.78 -1.29 0.00 0.00 177.43 175.85 2kay h ASP 85 N 0.90 0.92 -0.85 1.15 3.58 -1.19 -3.06 116.42 117.87 2kay h ASP 85 Ca 0.13 -0.56 0.12 0.00 0.42 0.00 0.00 57.03 57.14 2kay h ASP 85 Cb 0.75 -0.27 -0.08 0.00 1.72 0.00 0.00 39.33 41.44 2kay h ASP 85 CO 0.06 1.36 0.46 0.15 -2.88 0.00 0.00 179.24 178.39 2kay h PHE 86 N 0.56 0.83 -0.10 0.28 3.04 -1.15 -2.26 116.94 118.14 2kay h PHE 86 Ca -0.03 0.03 0.03 0.00 3.98 0.00 0.00 57.97 61.98 2kay h PHE 86 Cb 1.31 -0.24 -0.00 0.00 2.56 0.00 0.00 35.95 39.58 2kay h PHE 86 CO 0.08 0.27 0.08 0.35 -2.02 0.00 0.00 178.31 177.06 2kay h PHE 87 N 0.71 0.00 0.00 0.41 3.57 -1.09 0.11 116.94 120.65 2kay h PHE 87 Ca 0.44 0.00 -0.05 0.00 3.53 0.00 0.00 57.97 61.88 2kay h PHE 87 Cb 0.52 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.25 2kay h PHE 87 CO -0.07 0.00 -0.26 -0.07 -2.23 0.00 0.00 178.31 175.68 2kay h LEU 88 N 0.00 0.00 0.00 0.59 4.07 -1.48 -2.94 115.31 115.56 2kay h LEU 88 Ca 0.05 0.00 0.00 0.00 0.08 0.00 0.00 57.88 58.01 2kay h LEU 88 Cb 0.20 0.00 0.00 0.00 1.08 0.00 0.00 40.66 41.94 2kay h LEU 88 CO -0.00 0.26 -0.86 -0.62 -1.08 0.00 0.00 178.44 176.14 2kay n GLU 89 N -3.30 0.28 -0.09 1.13 -0.58 -0.09 -4.45 120.64 113.54 2kay n GLU 89 Ca 0.01 0.03 -0.10 0.00 -0.42 0.00 0.00 57.16 56.68 2kay n GLU 89 Cb 0.52 -1.63 -0.16 0.00 -0.57 0.00 0.00 31.44 29.60 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 -2.01 0.11 -1.82 1.62 2.03 -0.51 -4.29 116.55 111.68 2kay n ASP 90 Ca 0.02 0.04 0.05 0.00 0.52 0.00 0.00 54.79 55.43 2kay n ASP 90 Cb 0.43 0.88 0.37 0.00 -0.72 0.00 0.00 41.12 42.08 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 -2.78 5.35 -0.72 1.67 5.03 -1.11 -5.08 115.26 117.61 2kay n ASN 91 Ca -0.31 -2.90 0.13 0.00 0.87 0.00 0.00 54.58 52.36 2kay n ASN 91 Cb 1.15 -0.68 0.31 0.00 -1.02 0.00 0.00 39.78 39.53 2kay n ASN 91 CO 0.00 0.00 0.00 1.17 -1.83 0.00 0.00 177.26 176.60