#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kay n GLU 2 N 0.00 0.00 -3.85 2.12 -0.58 -1.26 -4.54 120.64 112.54 2kay n GLU 2 Ca 0.00 0.00 -0.09 0.00 -0.42 0.00 0.00 57.16 56.65 2kay n GLU 2 Cb 0.00 0.00 -0.07 0.00 -0.57 0.00 0.00 31.44 30.80 2kay n GLU 2 CO 0.00 0.00 0.00 0.95 -0.48 0.00 0.00 177.13 177.60 2kay s THR 3 N 0.00 0.12 0.51 2.62 -4.23 -1.26 -5.02 115.64 108.38 2kay s THR 3 Ca 0.00 -1.15 0.32 0.00 -1.18 0.00 0.00 61.69 59.68 2kay s THR 3 Cb 0.00 -1.41 0.35 0.00 1.34 0.00 0.00 72.50 72.78 2kay s THR 3 CO 0.00 -0.54 2.20 1.55 -0.54 0.00 0.00 174.62 177.28 2kay h PRO 4 N 2.66 0.00 -0.06 3.99 0.13 -1.98 -2.44 132.00 134.30 2kay h PRO 4 Ca -0.34 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.77 2kay h PRO 4 Cb 1.21 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.34 2kay h PRO 4 CO 0.54 0.05 -0.06 1.25 -0.23 0.00 0.00 178.00 179.54 2kay h LEU 5 N 0.00 0.16 -0.46 1.56 7.12 -1.95 -0.90 115.31 120.84 2kay h LEU 5 Ca -0.00 -0.49 -0.03 0.00 0.13 0.00 0.00 57.88 57.49 2kay h LEU 5 Cb 0.15 -0.05 -0.02 0.00 -0.53 0.00 0.00 40.66 40.22 2kay h LEU 5 CO 0.01 0.62 0.16 -0.08 -0.13 0.00 0.00 178.44 179.01 2kay h GLU 6 N -0.29 0.71 0.00 1.25 4.81 -1.84 0.54 114.58 119.76 2kay h GLU 6 Ca 0.01 -0.15 0.00 0.00 -0.13 0.00 0.00 59.36 59.09 2kay h GLU 6 Cb 0.57 -0.11 0.00 0.00 0.63 0.00 0.00 28.75 29.85 2kay h GLU 6 CO 0.02 0.67 0.00 0.87 -0.73 0.00 0.00 179.01 179.83 2kay h LYS 7 N 0.61 0.00 0.11 1.92 1.57 -1.48 -0.15 116.57 119.15 2kay h LYS 7 Ca 0.15 0.00 -0.19 0.00 -1.87 0.00 0.00 60.65 58.74 2kay h LYS 7 Cb 0.24 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.57 2kay h LYS 7 CO -0.01 0.00 -0.90 0.00 -0.57 0.00 0.00 179.45 177.97 2kay h ALA 8 N 2.00 -0.00 -0.01 3.86 0.00 -0.18 -2.76 119.26 122.16 2kay h ALA 8 Ca 0.00 -0.80 -0.04 0.00 0.00 0.00 0.00 54.91 54.08 2kay h ALA 8 Cb 0.30 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 2kay h ALA 8 CO 0.00 0.47 -0.16 1.37 0.00 0.00 0.00 179.25 180.92 2kay h LEU 9 N -0.45 0.02 0.11 0.00 8.10 -0.63 0.29 115.31 122.75 2kay h LEU 9 Ca -0.18 -0.00 0.02 0.00 0.11 0.00 0.00 57.88 57.83 2kay h LEU 9 Cb 1.59 -0.00 -0.04 0.00 -0.44 0.00 0.00 40.66 41.76 2kay h LEU 9 CO 0.10 0.18 -0.38 0.74 -4.11 0.00 0.00 178.44 174.97 2kay h THR 10 N 0.02 0.21 -0.49 0.15 2.02 -1.14 -2.33 112.91 111.35 2kay h THR 10 Ca 0.00 0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.19 2kay h THR 10 Cb 0.30 0.21 -0.02 0.00 -1.74 0.00 0.00 68.15 66.89 2kay h THR 10 CO 0.02 0.00 0.32 0.74 0.37 0.00 0.00 175.52 176.98 2kay h THR 11 N -0.61 1.11 -0.63 3.16 2.02 -0.90 -0.63 112.91 116.44 2kay h THR 11 Ca 0.03 -0.22 0.05 0.00 0.77 0.00 0.00 66.41 67.04 2kay h THR 11 Cb 0.64 0.41 -0.05 0.00 -1.74 0.00 0.00 68.15 67.41 2kay h THR 11 CO -0.23 0.12 0.34 -0.03 0.37 0.00 0.00 175.52 176.09 2kay h MET 12 N 0.64 0.62 -0.05 6.66 -1.53 -0.77 -1.93 114.93 118.57 2kay h MET 12 Ca 0.18 -0.04 -0.14 0.00 -3.44 0.00 0.00 59.70 56.27 2kay h MET 12 Cb -0.04 -0.14 -0.01 0.00 -0.55 0.00 0.00 31.60 30.86 2kay h MET 12 CO -0.04 0.41 -0.58 0.28 0.14 0.00 0.00 176.91 177.12 2kay h VAL 13 N 0.64 1.39 0.45 -5.77 2.07 -0.70 -2.35 116.25 111.98 2kay h VAL 13 Ca 0.28 -1.95 -0.01 0.00 0.82 0.00 0.00 66.70 65.83 2kay h VAL 13 Cb 0.17 2.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.93 2kay h VAL 13 CO -0.18 0.57 -0.34 0.74 0.02 0.00 0.00 177.57 178.38 2kay h THR 14 N 0.13 0.29 -0.73 2.57 2.02 -0.61 -0.04 112.91 116.56 2kay h THR 14 Ca -0.00 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.22 2kay h THR 14 Cb 1.07 0.29 -0.05 0.00 -1.74 0.00 0.00 68.15 67.72 2kay h THR 14 CO 0.09 0.00 0.44 0.71 0.37 0.00 0.00 175.52 177.13 2kay h THR 15 N -0.79 1.06 -0.35 3.16 1.35 -1.45 -2.83 112.91 113.06 2kay h THR 15 Ca -0.04 -0.29 -0.03 0.00 -0.55 0.00 0.00 66.41 65.49 2kay h THR 15 Cb 0.67 0.14 -0.01 0.00 -1.73 0.00 0.00 68.15 67.21 2kay h THR 15 CO 0.00 0.15 0.09 0.15 -0.25 0.00 0.00 175.52 175.67 2kay h PHE 16 N 0.85 0.58 -0.38 4.73 3.57 -0.99 0.13 116.94 125.42 2kay h PHE 16 Ca 0.30 -0.07 -0.01 0.00 3.53 0.00 0.00 57.97 61.72 2kay h PHE 16 Cb 0.08 -0.16 -0.02 0.00 2.79 0.00 0.00 35.95 38.64 2kay h PHE 16 CO -0.05 0.58 0.19 0.45 -2.23 0.00 0.00 178.31 177.25 2kay h HIS 17 N 0.41 0.55 -0.21 0.41 3.86 -1.00 0.18 115.15 119.35 2kay h HIS 17 Ca 0.11 -0.03 -0.18 0.00 -1.16 0.00 0.00 60.37 59.12 2kay h HIS 17 Cb 0.29 -0.17 0.00 0.00 1.06 0.00 0.00 27.41 28.60 2kay h HIS 17 CO 0.01 0.46 -0.56 0.87 0.86 0.00 0.00 177.93 179.58 2kay h LYS 18 N 0.48 0.74 -0.13 2.45 6.56 -1.24 -0.79 116.57 124.64 2kay h LYS 18 Ca 0.13 -0.52 -0.14 0.00 -1.06 0.00 0.00 60.65 59.06 2kay h LYS 18 Cb 0.11 0.08 0.00 0.00 -0.57 0.00 0.00 32.23 31.86 2kay h LYS 18 CO -0.02 1.14 -0.47 1.88 -2.06 0.00 0.00 179.45 179.93 2kay h TYR 19 N 0.46 0.73 0.00 -1.35 0.05 -0.80 -3.15 116.97 112.91 2kay h TYR 19 Ca -0.01 -0.30 -0.08 0.00 0.05 0.00 0.00 58.73 58.39 2kay h TYR 19 Cb 1.17 -0.12 -0.01 0.00 1.01 0.00 0.00 36.73 38.78 2kay h TYR 19 CO 0.09 1.07 -0.39 0.77 -1.05 0.00 0.00 178.16 178.65 2kay h SER 20 N 0.18 0.00 -0.15 3.88 0.02 -0.68 -2.96 113.55 113.83 2kay h SER 20 Ca -0.02 0.00 -0.09 0.00 -0.84 0.00 0.00 61.79 60.83 2kay h SER 20 Cb 1.09 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.62 2kay h SER 20 CO 0.10 0.39 -0.21 1.23 -1.14 0.00 0.00 176.83 177.20 2kay h GLY 21 N 2.10 0.62 -0.45 -3.77 0.00 -1.21 -2.84 103.07 97.52 2kay h GLY 21 Ca -0.00 -0.49 0.14 0.00 0.00 0.00 0.00 47.33 46.98 2kay h GLY 21 CO 0.05 0.45 -0.18 -0.09 0.00 0.00 0.00 176.54 176.77 2kay h ARG 22 N 0.51 -0.00 -4.43 4.80 2.43 -1.47 -3.29 114.38 112.92 2kay h ARG 22 Ca 0.08 0.00 -0.18 0.00 -0.81 0.00 0.00 59.98 59.07 2kay h ARG 22 Cb 0.64 0.00 -0.15 0.00 -0.42 0.00 0.00 29.97 30.04 2kay h ARG 22 CO 0.05 -0.00 -0.67 -1.21 -1.51 0.00 0.00 179.97 176.62 2kay s GLU 23 N -6.23 0.80 1.56 0.20 2.02 -1.26 -5.02 118.70 110.76 2kay s GLU 23 Ca -0.14 -1.34 0.00 0.00 0.02 0.00 0.00 54.97 53.51 2kay s GLU 23 Cb 0.21 0.08 0.00 0.00 0.10 0.00 0.00 34.13 34.52 2kay s GLU 23 CO 0.75 -0.14 0.00 0.41 0.02 0.00 0.00 175.26 176.30 2kay n GLY 24 N -0.01 1.20 3.29 -1.39 0.00 -1.26 -4.28 105.19 102.74 2kay n GLY 24 Ca -0.10 0.37 -0.16 0.00 0.00 0.00 0.00 46.02 46.13 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 4.10 -1.18 -3.63 1.61 7.64 -1.26 -5.12 113.62 115.77 2kay n SER 25 Ca 0.00 -2.95 -0.33 0.00 1.01 0.00 0.00 58.87 56.60 2kay n SER 25 Cb 0.00 2.30 0.03 0.00 -1.01 0.00 0.00 64.21 65.52 2kay n SER 25 CO 0.00 0.00 0.00 2.29 -3.01 0.00 0.00 175.04 174.32 2kay n LYS 26 N -0.59 0.00 0.00 1.43 0.00 -1.07 -3.33 118.16 114.60 2kay n LYS 26 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.33 2kay n LYS 26 Cb 0.59 -0.89 0.00 0.00 -0.00 0.00 0.00 35.03 34.73 2kay n LYS 26 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 2kay n LEU 27 N 2.78 0.00 -4.77 -5.58 4.77 -1.26 -4.88 117.00 108.06 2kay n LEU 27 Ca 0.01 0.00 -0.39 0.00 -0.03 0.00 0.00 56.01 55.60 2kay n LEU 27 Cb 0.47 0.00 -0.06 0.00 -2.33 0.00 0.00 43.42 41.50 2kay n LEU 27 CO 0.47 0.00 0.40 0.42 -1.33 0.00 0.00 177.39 177.36 2kay s THR 28 N 0.00 4.69 -0.49 -5.08 -4.23 -1.21 -4.42 115.64 104.90 2kay s THR 28 Ca 0.00 1.50 -0.21 0.00 -1.18 0.00 0.00 61.69 61.80 2kay s THR 28 Cb 0.00 -4.05 0.04 0.00 1.34 0.00 0.00 72.50 69.83 2kay s THR 28 CO 0.00 0.44 0.74 -0.76 -0.54 0.00 0.00 174.62 174.49 2kay s LEU 29 N -0.47 4.51 0.78 4.79 1.43 -0.66 -4.39 118.68 124.67 2kay s LEU 29 Ca 0.35 -0.50 -0.11 0.00 -1.03 0.00 0.00 54.13 52.84 2kay s LEU 29 Cb -0.20 -2.69 0.06 0.00 0.03 0.00 0.00 46.19 43.38 2kay s LEU 29 CO 0.22 -0.95 1.09 -0.55 0.23 0.00 0.00 176.35 176.38 2kay s SER 30 N 2.47 4.47 0.45 2.29 0.15 -1.26 -1.04 113.70 121.22 2kay s SER 30 Ca 0.23 1.69 0.32 0.00 0.70 0.00 0.00 55.95 58.89 2kay s SER 30 Cb -0.15 -2.42 1.45 0.00 -1.71 0.00 0.00 66.02 63.19 2kay s SER 30 CO 0.17 -2.04 1.63 -0.09 1.20 0.00 0.00 173.24 174.11 2kay h ARG 31 N -1.13 0.08 0.25 5.44 2.43 -1.99 0.70 114.38 120.16 2kay h ARG 31 Ca -0.45 -0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 58.70 2kay h ARG 31 Cb 1.24 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.77 2kay h ARG 31 CO 0.53 0.05 -0.12 0.87 -1.51 0.00 0.00 179.97 179.79 2kay h LYS 32 N 0.08 -0.33 -1.01 0.20 1.79 -1.95 -0.56 116.57 114.80 2kay h LYS 32 Ca 0.82 0.02 0.25 0.00 -2.18 0.00 0.00 60.65 59.56 2kay h LYS 32 Cb 2.64 0.07 -0.08 0.00 -1.58 0.00 0.00 32.23 33.29 2kay h LYS 32 CO -0.37 0.02 0.66 0.93 -1.08 0.00 0.00 179.45 179.61 2kay h GLU 33 N -0.91 0.37 0.02 3.15 5.08 -1.41 -1.93 114.58 118.96 2kay h GLU 33 Ca -0.03 -0.02 -0.07 0.00 -1.00 0.00 0.00 59.36 58.24 2kay h GLU 33 Cb 0.50 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 29.67 2kay h GLU 33 CO 0.06 0.25 -0.33 1.25 -1.00 0.00 0.00 179.01 179.24 2kay h LEU 34 N 0.38 0.07 -1.18 1.33 5.85 -0.96 -3.18 115.31 117.62 2kay h LEU 34 Ca 0.55 -0.92 0.11 0.00 0.84 0.00 0.00 57.88 58.46 2kay h LEU 34 Cb 1.44 -0.02 -0.07 0.00 0.37 0.00 0.00 40.66 42.37 2kay h LEU 34 CO -0.24 1.14 0.59 0.50 -0.34 0.00 0.00 178.44 180.08 2kay h LYS 35 N -0.89 0.84 0.00 1.25 3.11 -0.87 -2.31 116.57 117.69 2kay h LYS 35 Ca -0.08 -0.05 0.00 0.00 -2.81 0.00 0.00 60.65 57.71 2kay h LYS 35 Cb 1.15 -0.19 0.00 0.00 -1.00 0.00 0.00 32.23 32.19 2kay h LYS 35 CO -0.01 0.55 0.00 -1.91 -2.81 0.00 0.00 179.45 175.28 2kay n GLU 36 N -4.55 0.13 -0.09 1.90 4.07 -0.74 -2.59 120.64 118.76 2kay n GLU 36 Ca 0.16 0.02 -0.14 0.00 -0.06 0.00 0.00 57.16 57.14 2kay n GLU 36 Cb 0.35 -1.50 -0.06 0.00 -0.06 0.00 0.00 31.44 30.17 2kay n GLU 36 CO 0.00 0.00 0.00 -0.11 -0.06 0.00 0.00 177.13 176.96 2kay n LEU 37 N -1.43 1.86 -0.04 4.31 7.94 -0.92 -4.34 117.00 124.38 2kay n LEU 37 Ca 0.09 0.49 -0.09 0.00 -1.11 0.00 0.00 56.01 55.39 2kay n LEU 37 Cb 0.30 -0.89 -0.03 0.00 0.53 0.00 0.00 43.42 43.33 2kay n LEU 37 CO 0.25 -0.06 0.89 0.40 -1.11 0.00 0.00 177.39 177.75 2kay h ILE 38 N -1.00 0.91 0.00 1.96 2.04 -1.48 -0.66 117.51 119.29 2kay h ILE 38 Ca -0.21 -0.04 0.00 0.00 1.00 0.00 0.00 64.86 65.62 2kay h ILE 38 Cb 0.98 0.79 0.00 0.00 -0.74 0.00 0.00 36.82 37.85 2kay h ILE 38 CO -0.12 0.02 0.00 1.17 0.00 0.00 0.00 178.15 179.22 2kay n LYS 39 N -5.09 0.28 -0.10 2.37 0.00 -1.07 -1.13 118.16 113.42 2kay n LYS 39 Ca -0.03 0.11 -0.24 0.00 0.00 0.00 0.00 58.31 58.15 2kay n LYS 39 Cb 0.09 -1.50 -0.12 0.00 0.00 0.00 0.00 35.03 33.50 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 -1.20 0.63 0.13 1.64 4.76 -0.38 -4.69 118.16 119.06 2kay n LYS 40 Ca 0.08 0.32 -0.14 0.00 -2.87 0.00 0.00 58.31 55.70 2kay n LYS 40 Cb 0.09 -1.61 -0.08 0.00 -1.84 0.00 0.00 35.03 31.59 2kay n LYS 40 CO 0.00 0.00 0.00 1.49 -1.37 0.00 0.00 177.40 177.52 2kay h GLU 41 N -0.57 -0.30 -1.90 1.97 4.81 -0.59 -3.26 114.58 114.75 2kay h GLU 41 Ca -0.53 0.02 -0.11 0.00 -0.13 0.00 0.00 59.36 58.61 2kay h GLU 41 Cb 1.68 0.07 -0.04 0.00 0.63 0.00 0.00 28.75 31.08 2kay h GLU 41 CO -0.19 -0.03 0.06 1.28 -0.73 0.00 0.00 179.01 179.39 2kay n LEU 42 N -5.12 5.62 -0.03 1.64 7.99 -0.29 -4.53 117.00 122.29 2kay n LEU 42 Ca -0.09 -2.75 0.09 0.00 -0.01 0.00 0.00 56.01 53.24 2kay n LEU 42 Cb 0.22 -1.15 0.48 0.00 -0.11 0.00 0.00 43.42 42.86 2kay n LEU 42 CO 0.33 1.16 1.17 0.00 -1.51 0.00 0.00 177.39 178.54 2kay n LEU 44 N -4.48 0.00 0.00 0.00 -0.00 -1.26 -3.77 117.00 107.50 2kay n LEU 44 Ca 0.06 0.32 0.00 0.00 -0.00 0.00 0.00 56.01 56.39 2kay n LEU 44 Cb 0.23 -0.32 0.00 0.00 -0.00 0.00 0.00 43.42 43.33 2kay n LEU 44 CO 0.35 -0.14 0.01 0.61 -0.00 0.00 0.00 177.39 178.22 2kay n GLY 45 N 0.19 0.92 3.94 1.47 0.00 -0.40 -5.06 105.19 106.25 2kay n GLY 45 Ca 0.08 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.79 2kay n GLY 45 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2kay n GLU 46 N -0.28 -5.10 -1.33 1.61 -0.58 0.20 -4.74 120.64 110.42 2kay n GLU 46 Ca 0.00 0.56 -0.49 0.00 -0.42 0.00 0.00 57.16 56.82 2kay n GLU 46 Cb 0.02 -5.38 -0.13 0.00 -0.57 0.00 0.00 31.44 25.38 2kay n GLU 46 CO 0.00 0.00 0.00 -0.12 -0.48 0.00 0.00 177.13 176.53 2kay n MET 47 N -4.60 0.00 -1.60 3.49 0.00 -1.24 -4.81 117.12 108.35 2kay n MET 47 Ca 0.00 0.00 -0.31 0.00 -0.00 0.00 0.00 57.70 57.39 2kay n MET 47 Cb 0.54 -1.45 0.05 0.00 0.00 0.00 0.00 33.22 32.36 2kay n MET 47 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 175.97 176.18 2kay s LYS 48 N 7.26 2.86 0.18 2.12 2.20 -1.26 -4.70 119.74 128.40 2kay s LYS 48 Ca 1.24 1.07 -0.13 0.00 -0.36 0.00 0.00 55.97 57.78 2kay s LYS 48 Cb -1.33 -1.98 0.18 0.00 -1.51 0.00 0.00 37.83 33.19 2kay s LYS 48 CO 0.56 -1.17 1.73 1.05 -0.36 0.00 0.00 175.35 177.16 2kay h GLU 49 N -0.56 0.29 0.00 4.03 9.09 -1.99 0.23 114.58 125.68 2kay h GLU 49 Ca -0.44 -0.02 0.00 0.00 0.05 0.00 0.00 59.36 58.95 2kay h GLU 49 Cb 1.22 -0.06 0.00 0.00 -1.65 0.00 0.00 28.75 28.25 2kay h GLU 49 CO 0.56 0.19 0.00 0.45 0.05 0.00 0.00 179.01 180.26 2kay n SER 50 N -5.05 0.00 -0.00 3.06 2.88 -1.26 -1.66 113.62 111.59 2kay n SER 50 Ca 0.05 0.01 0.03 0.00 -1.33 0.00 0.00 58.87 57.64 2kay n SER 50 Cb 0.22 -0.18 -0.05 0.00 -0.75 0.00 0.00 64.21 63.45 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 -1.18 3.03 0.09 -3.46 2.88 0.03 -4.54 113.62 110.47 2kay n SER 51 Ca 0.05 -0.10 -0.06 0.00 -1.33 0.00 0.00 58.87 57.42 2kay n SER 51 Cb 0.05 1.25 -0.01 0.00 -0.75 0.00 0.00 64.21 64.75 2kay n SER 51 CO 0.00 0.00 0.00 0.40 -1.23 0.00 0.00 175.04 174.21 2kay h ILE 52 N 0.00 1.56 -0.32 2.46 2.04 0.24 -2.77 117.51 120.73 2kay h ILE 52 Ca 0.00 -2.80 -0.15 0.00 1.00 0.00 0.00 64.86 62.91 2kay h ILE 52 Cb 0.27 2.54 -0.00 0.00 -0.74 0.00 0.00 36.82 38.89 2kay h ILE 52 CO 0.00 0.81 -0.38 0.44 0.00 0.00 0.00 178.15 179.02 2kay h ASP 53 N 0.04 0.88 -0.34 1.72 3.32 -1.57 0.12 116.42 120.59 2kay h ASP 53 Ca -0.03 -0.49 -0.05 0.00 0.02 0.00 0.00 57.03 56.49 2kay h ASP 53 Cb 1.51 -0.25 -0.01 0.00 0.22 0.00 0.00 39.33 40.80 2kay h ASP 53 CO 0.12 1.19 0.02 -0.78 -1.72 0.00 0.00 179.24 178.07 2kay h ASP 54 N 0.59 0.58 -0.38 6.45 1.82 -1.80 -2.23 116.42 121.45 2kay h ASP 54 Ca 0.04 -0.29 0.06 0.00 -0.39 0.00 0.00 57.03 56.45 2kay h ASP 54 Cb 0.97 -0.16 -0.06 0.00 0.68 0.00 0.00 39.33 40.77 2kay h ASP 54 CO 0.09 0.73 0.04 0.25 -1.61 0.00 0.00 179.24 178.74 2kay h LEU 55 N 0.41 -0.06 -0.17 2.28 5.85 -1.36 0.24 115.31 122.49 2kay h LEU 55 Ca 0.10 0.07 0.04 0.00 0.84 0.00 0.00 57.88 58.93 2kay h LEU 55 Cb 0.42 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.53 2kay h LEU 55 CO 0.01 0.00 -0.07 -0.03 -0.34 0.00 0.00 178.44 178.02 2kay h MET 56 N 0.16 -0.04 0.00 1.25 4.05 -0.77 0.20 114.93 119.78 2kay h MET 56 Ca 0.19 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.61 2kay h MET 56 Cb 0.24 0.01 0.00 0.00 -0.80 0.00 0.00 31.60 31.05 2kay h MET 56 CO -0.27 -0.03 0.07 -0.22 0.23 0.00 0.00 176.91 176.69 2kay h LYS 57 N -0.04 0.00 0.00 0.39 3.11 -0.60 0.25 116.57 119.67 2kay h LYS 57 Ca 0.09 0.00 -0.10 0.00 -2.81 0.00 0.00 60.65 57.83 2kay h LYS 57 Cb 0.18 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 31.39 2kay h LYS 57 CO -0.20 0.00 -2.05 0.43 -2.81 0.00 0.00 179.45 174.82 2kay n SER 58 N -2.81 0.29 -0.03 4.20 7.64 0.72 -4.27 113.62 119.35 2kay n SER 58 Ca -0.02 0.00 -0.15 0.00 1.01 0.00 0.00 58.87 59.71 2kay n SER 58 Cb 0.12 1.66 -0.09 0.00 -1.01 0.00 0.00 64.21 64.90 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 0.37 -5.39 -3.43 4.07 -0.08 -3.42 115.31 107.44 2kay h LEU 59 Ca -0.15 -0.63 -0.64 0.00 0.08 0.00 0.00 57.88 56.54 2kay h LEU 59 Cb 1.29 -0.11 0.01 0.00 1.08 0.00 0.00 40.66 42.94 2kay h LEU 59 CO 0.01 0.94 3.45 -0.67 -1.08 0.00 0.00 178.44 181.08 2kay n ASP 60 N -4.46 6.72 -0.35 -0.43 2.03 0.02 -4.65 116.55 115.44 2kay n ASP 60 Ca -0.08 -2.62 0.14 0.00 0.52 0.00 0.00 54.79 52.75 2kay n ASP 60 Cb 0.47 -1.51 0.34 0.00 -0.72 0.00 0.00 41.12 39.70 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 5.57 0.71 -0.00 -0.67 1.57 -1.84 -0.01 116.57 121.89 2kay h LYS 61 Ca 0.73 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 59.47 2kay h LYS 61 Cb 0.38 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.53 2kay h LYS 61 CO 1.78 0.47 -0.08 0.27 -0.57 0.00 0.00 179.45 181.32 2kay n ASN 62 N -4.75 0.14 -3.03 0.86 6.94 -1.26 -4.97 115.26 109.18 2kay n ASN 62 Ca 0.23 0.06 -0.20 0.00 -0.02 0.00 0.00 54.58 54.66 2kay n ASN 62 Cb 0.60 -0.28 0.06 0.00 -2.36 0.00 0.00 39.78 37.80 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 -1.35 -5.64 -0.55 0.53 2.88 -0.02 -4.92 113.62 104.54 2kay n SER 63 Ca 0.10 -0.43 0.06 0.00 -1.33 0.00 0.00 58.87 57.27 2kay n SER 63 Cb 0.30 -4.27 0.08 0.00 -0.75 0.00 0.00 64.21 59.57 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 -2.22 2.25 0.00 -3.46 5.75 -1.26 -5.00 116.55 112.61 2kay n ASP 64 Ca -0.00 -1.62 0.00 0.00 -0.01 0.00 0.00 54.79 53.16 2kay n ASP 64 Cb 0.55 -0.05 0.00 0.00 -1.03 0.00 0.00 41.12 40.59 2kay n ASP 64 CO 0.00 0.00 0.00 1.67 -0.11 0.00 0.00 177.20 178.76 2kay n GLN 65 N 0.70 0.00 -4.88 0.11 7.27 -1.26 -5.01 117.38 114.30 2kay n GLN 65 Ca 0.09 0.00 -0.32 0.00 0.07 0.00 0.00 57.00 56.84 2kay n GLN 65 Cb 0.34 -1.92 -0.13 0.00 2.41 0.00 0.00 30.24 30.93 2kay n GLN 65 CO 0.00 0.00 0.00 -1.21 0.07 0.00 0.00 177.06 175.92 2kay s GLU 66 N -0.02 2.27 -0.49 3.69 0.41 -1.26 -3.92 118.70 119.37 2kay s GLU 66 Ca 0.00 -0.85 -0.15 0.00 -0.41 0.00 0.00 54.97 53.56 2kay s GLU 66 Cb 0.00 -2.24 0.09 0.00 -1.78 0.00 0.00 34.13 30.20 2kay s GLU 66 CO 0.00 0.58 0.42 0.42 -0.49 0.00 0.00 175.26 176.19 2kay s ILE 67 N -0.78 5.20 0.77 -1.63 -1.09 -0.20 -4.92 121.20 118.54 2kay s ILE 67 Ca 0.12 -1.19 -0.11 0.00 -2.23 0.00 0.00 60.65 57.24 2kay s ILE 67 Cb -0.10 -4.17 0.05 0.00 -1.58 0.00 0.00 42.46 36.66 2kay s ILE 67 CO 0.02 -0.65 1.08 -0.62 -1.23 0.00 0.00 174.94 173.54 2kay s ASP 68 N 2.85 4.70 0.26 3.58 2.15 -1.26 -1.66 116.67 127.29 2kay s ASP 68 Ca 0.04 1.53 -0.02 0.00 0.43 0.00 0.00 52.55 54.52 2kay s ASP 68 Cb -0.26 -2.31 0.42 0.00 -0.30 0.00 0.00 42.92 40.48 2kay s ASP 68 CO 0.06 -1.87 1.85 0.15 -0.17 0.00 0.00 175.17 175.19 2kay h PHE 69 N -1.01 1.10 0.00 -5.34 3.04 -1.99 0.17 116.94 112.90 2kay h PHE 69 Ca -0.45 0.03 0.00 0.00 3.98 0.00 0.00 57.97 61.53 2kay h PHE 69 Cb 1.24 -0.35 0.00 0.00 2.56 0.00 0.00 35.95 39.40 2kay h PHE 69 CO 0.54 0.52 0.00 1.63 -2.02 0.00 0.00 178.31 178.98 2kay n LYS 70 N -4.59 0.19 -0.08 1.11 4.01 -1.26 -2.63 118.16 114.91 2kay n LYS 70 Ca 0.15 0.43 -0.15 0.00 -0.51 0.00 0.00 58.31 58.24 2kay n LYS 70 Cb 0.24 -1.88 -0.10 0.00 -0.51 0.00 0.00 35.03 32.78 2kay n LYS 70 CO 0.00 0.00 0.00 0.93 -1.11 0.00 0.00 177.40 177.22 2kay h GLU 71 N 0.00 0.00 -0.68 1.97 5.08 -1.05 -3.42 114.58 116.48 2kay h GLU 71 Ca 0.00 0.00 0.11 0.00 -1.00 0.00 0.00 59.36 58.47 2kay h GLU 71 Cb 0.35 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 29.52 2kay h GLU 71 CO 0.00 0.81 0.27 -0.92 -1.00 0.00 0.00 179.01 178.16 2kay h TYR 72 N -1.00 0.46 -0.43 4.33 3.20 -0.78 -3.09 116.97 119.66 2kay h TYR 72 Ca -0.14 0.03 0.12 0.00 3.14 0.00 0.00 58.73 61.89 2kay h TYR 72 Cb 0.98 -0.10 -0.02 0.00 1.54 0.00 0.00 36.73 39.12 2kay h TYR 72 CO 0.13 0.10 0.39 1.03 -1.64 0.00 0.00 178.16 178.17 2kay h SER 73 N 0.44 0.00 0.70 -2.11 0.87 -1.78 -1.29 113.55 110.39 2kay h SER 73 Ca 0.35 0.00 -0.03 0.00 -1.23 0.00 0.00 61.79 60.89 2kay h SER 73 Cb 0.47 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.43 2kay h SER 73 CO -0.34 0.00 -0.12 -0.37 -0.53 0.00 0.00 176.83 175.47 2kay h VAL 74 N 0.00 0.39 0.71 2.23 -1.51 -1.85 -1.22 116.25 114.99 2kay h VAL 74 Ca 0.20 -0.71 -0.03 0.00 -1.23 0.00 0.00 66.70 64.93 2kay h VAL 74 Cb 0.98 1.52 0.01 0.00 -2.13 0.00 0.00 31.29 31.67 2kay h VAL 74 CO -0.00 0.12 -0.34 0.15 -1.23 0.00 0.00 177.57 176.27 2kay h PHE 75 N 0.00 -0.89 -0.09 5.19 3.57 -1.47 -1.49 116.94 121.77 2kay h PHE 75 Ca -0.00 -0.02 -0.01 0.00 3.53 0.00 0.00 57.97 61.47 2kay h PHE 75 Cb 0.51 0.29 -0.01 0.00 2.79 0.00 0.00 35.95 39.53 2kay h PHE 75 CO 0.00 -0.55 0.01 -0.07 -2.23 0.00 0.00 178.31 175.47 2kay h LEU 76 N -0.98 0.11 0.89 0.59 4.07 -1.68 -0.62 115.31 117.68 2kay h LEU 76 Ca -0.10 -0.01 -0.04 0.00 0.08 0.00 0.00 57.88 57.81 2kay h LEU 76 Cb 0.73 -0.03 0.01 0.00 1.08 0.00 0.00 40.66 42.45 2kay h LEU 76 CO 0.16 0.12 -0.44 0.74 -1.08 0.00 0.00 178.44 177.94 2kay h THR 77 N 0.12 0.11 -0.27 0.22 2.02 -1.20 0.33 112.91 114.24 2kay h THR 77 Ca 0.03 0.00 -0.07 0.00 0.77 0.00 0.00 66.41 67.14 2kay h THR 77 Cb 0.07 0.11 -0.02 0.00 -1.74 0.00 0.00 68.15 66.57 2kay h THR 77 CO -0.00 0.00 -0.12 0.00 0.37 0.00 0.00 175.52 175.77 2kay h MET 78 N -1.21 0.45 0.39 6.66 -0.00 -0.76 -0.37 114.93 120.09 2kay h MET 78 Ca -0.12 -0.12 -0.02 0.00 -0.00 0.00 0.00 59.70 59.44 2kay h MET 78 Cb 0.93 -0.05 0.00 0.00 -0.00 0.00 0.00 31.60 32.48 2kay h MET 78 CO 0.19 0.57 -0.19 1.25 -0.00 0.00 0.00 176.91 178.73 2kay h LEU 79 N 0.42 -0.45 -1.26 -0.10 7.12 -1.12 -1.07 115.31 118.86 2kay h LEU 79 Ca 0.08 -0.03 -0.05 0.00 0.13 0.00 0.00 57.88 58.01 2kay h LEU 79 Cb 0.47 0.12 -0.02 0.00 -0.53 0.00 0.00 40.66 40.70 2kay h LEU 79 CO 0.03 -0.26 -0.06 0.00 -0.13 0.00 0.00 178.44 178.02 2kay h MET 81 N 0.42 0.74 -0.55 0.00 2.86 -1.00 -2.29 114.93 115.11 2kay h MET 81 Ca 0.09 -0.08 -0.09 0.00 -2.06 0.00 0.00 59.70 57.55 2kay h MET 81 Cb 0.37 -0.15 -0.02 0.00 0.06 0.00 0.00 31.60 31.86 2kay h MET 81 CO 0.02 0.57 -0.02 0.00 1.06 0.00 0.00 176.91 178.53 2kay h ALA 82 N 1.13 0.74 0.00 6.32 0.00 -0.35 -2.57 119.26 124.54 2kay h ALA 82 Ca 0.19 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 2kay h ALA 82 Cb 0.04 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.62 2kay h ALA 82 CO -0.03 0.59 -0.05 1.88 0.00 0.00 0.00 179.25 181.64 2kay h TYR 83 N 0.87 0.00 -0.49 0.00 -1.99 -1.07 -2.22 116.97 112.06 2kay h TYR 83 Ca 0.15 0.00 -0.11 0.00 2.00 0.00 0.00 58.73 60.77 2kay h TYR 83 Cb 0.57 0.00 -0.02 0.00 2.00 0.00 0.00 36.73 39.29 2kay h TYR 83 CO 0.04 0.05 -0.12 -0.97 -0.00 0.00 0.00 178.16 177.16 2kay h ASN 84 N 0.00 0.95 -0.24 3.88 -1.24 -0.98 -1.00 115.58 116.96 2kay h ASN 84 Ca -0.00 -0.36 -0.19 0.00 0.71 0.00 0.00 56.30 56.46 2kay h ASN 84 Cb 0.25 -0.26 0.00 0.00 0.73 0.00 0.00 38.32 39.05 2kay h ASN 84 CO 0.01 1.10 -0.58 -0.78 -1.29 0.00 0.00 177.43 175.88 2kay h ASP 85 N 0.80 0.93 -0.47 1.15 3.58 -1.48 -3.09 116.42 117.85 2kay h ASP 85 Ca 0.12 -0.56 0.09 0.00 0.42 0.00 0.00 57.03 57.10 2kay h ASP 85 Cb 0.68 -0.27 -0.07 0.00 1.72 0.00 0.00 39.33 41.39 2kay h ASP 85 CO 0.05 1.32 0.03 0.15 -2.88 0.00 0.00 179.24 177.91 2kay h PHE 86 N 0.58 0.03 -0.07 0.28 3.04 -1.41 -2.30 116.94 117.08 2kay h PHE 86 Ca -0.00 0.03 0.02 0.00 3.98 0.00 0.00 57.97 62.00 2kay h PHE 86 Cb 1.20 0.06 -0.00 0.00 2.56 0.00 0.00 35.95 39.76 2kay h PHE 86 CO 0.08 -0.07 0.10 0.35 -2.02 0.00 0.00 178.31 176.75 2kay h PHE 87 N 0.15 0.00 0.00 0.41 3.04 -1.09 0.15 116.94 119.60 2kay h PHE 87 Ca 0.23 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.18 2kay h PHE 87 Cb 0.33 0.00 0.00 0.00 2.56 0.00 0.00 35.95 38.84 2kay h PHE 87 CO -0.27 0.00 0.00 -0.07 -2.02 0.00 0.00 178.31 175.95 2kay h LEU 88 N 0.00 0.00 -2.32 0.59 4.07 -1.38 -3.02 115.31 113.24 2kay h LEU 88 Ca 0.03 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.99 2kay h LEU 88 Cb 0.23 0.00 0.00 0.00 1.08 0.00 0.00 40.66 41.97 2kay h LEU 88 CO -0.00 0.00 0.00 -0.62 -1.08 0.00 0.00 178.44 176.74 2kay n GLU 89 N -2.74 1.90 -0.05 1.13 -0.58 0.46 -4.51 120.64 116.25 2kay n GLU 89 Ca 0.02 -1.60 -0.21 0.00 -0.42 0.00 0.00 57.16 54.95 2kay n GLU 89 Cb 0.32 -1.20 -0.13 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 1.67 0.17 0.00 1.62 3.32 -1.32 -3.41 116.42 118.47 2kay h ASP 90 Ca 0.00 -0.71 0.00 0.00 0.02 0.00 0.00 57.03 56.34 2kay h ASP 90 Cb 0.57 -0.06 0.00 0.00 0.22 0.00 0.00 39.33 40.06 2kay h ASP 90 CO 0.00 1.58 0.00 -0.46 -1.72 0.00 0.00 179.24 178.64 2kay n ASN 91 N -4.12 0.51 -0.72 6.45 2.04 -1.15 -5.11 115.26 113.16 2kay n ASN 91 Ca -0.29 -1.70 0.09 0.00 -0.44 0.00 0.00 54.58 52.24 2kay n ASN 91 Cb 0.80 -0.26 0.08 0.00 -2.53 0.00 0.00 39.78 37.87 2kay n ASN 91 CO 0.00 0.00 0.00 2.29 -0.44 0.00 0.00 177.26 179.11