#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 -4.04 0.03 4.71 -1.26 -5.03 120.64 115.05 2kay n GLU 2 Ca 0.00 0.00 -0.23 0.00 -0.01 0.00 0.00 57.16 56.92 2kay n GLU 2 Cb 0.00 -0.19 -0.06 0.00 -1.01 0.00 0.00 31.44 30.18 2kay n GLU 2 CO 0.00 0.00 0.00 0.95 0.09 0.00 0.00 177.13 178.17 2kay s THR 3 N 0.00 3.11 0.20 2.62 -4.23 -1.26 -5.01 115.64 111.07 2kay s THR 3 Ca 0.00 -1.63 0.27 0.00 -1.18 0.00 0.00 61.69 59.16 2kay s THR 3 Cb 0.00 -3.02 0.29 0.00 1.34 0.00 0.00 72.50 71.11 2kay s THR 3 CO 0.00 -0.18 1.92 1.55 -0.54 0.00 0.00 174.62 177.38 2kay h PRO 4 N 1.48 0.00 0.09 3.99 0.13 -1.98 -2.12 132.00 133.58 2kay h PRO 4 Ca -0.44 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.41 2kay h PRO 4 Cb 1.25 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.41 2kay h PRO 4 CO 0.62 0.15 -1.16 -0.07 -0.23 0.00 0.00 178.00 177.31 2kay h LEU 5 N 0.00 0.87 -1.16 1.56 -0.00 -1.98 -0.99 115.31 113.61 2kay h LEU 5 Ca -0.00 -0.80 -0.06 0.00 -0.00 0.00 0.00 57.88 57.01 2kay h LEU 5 Cb 0.60 -0.27 -0.02 0.00 -0.00 0.00 0.00 40.66 40.97 2kay h LEU 5 CO 0.02 1.57 -0.06 -0.33 -0.00 0.00 0.00 178.44 179.64 2kay h GLU 6 N 0.27 0.51 0.00 1.13 4.39 -1.95 0.35 114.58 119.28 2kay h GLU 6 Ca -0.17 -0.13 -0.08 0.00 0.34 0.00 0.00 59.36 59.33 2kay h GLU 6 Cb 1.83 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 30.40 2kay h GLU 6 CO 0.22 0.58 -0.37 0.87 -1.16 0.00 0.00 179.01 179.16 2kay h LYS 7 N 0.48 0.00 0.04 2.33 1.57 -1.41 -1.37 116.57 118.20 2kay h LYS 7 Ca 0.10 0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.87 2kay h LYS 7 Cb 0.41 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.72 2kay h LYS 7 CO 0.02 0.37 -0.02 0.00 -0.57 0.00 0.00 179.45 179.25 2kay h ALA 8 N 1.63 -0.05 -0.72 3.86 0.00 0.13 -1.28 119.26 122.83 2kay h ALA 8 Ca -0.00 -0.27 0.08 0.00 0.00 0.00 0.00 54.91 54.71 2kay h ALA 8 Cb 0.70 0.02 -0.06 0.00 0.00 0.00 0.00 17.79 18.44 2kay h ALA 8 CO 0.05 -0.25 0.40 -0.07 0.00 0.00 0.00 179.25 179.38 2kay h LEU 9 N -0.60 0.57 -0.00 0.00 3.38 -0.98 0.20 115.31 117.88 2kay h LEU 9 Ca -0.00 0.04 0.03 0.00 0.09 0.00 0.00 57.88 58.04 2kay h LEU 9 Cb 0.55 -0.07 -0.05 0.00 0.09 0.00 0.00 40.66 41.18 2kay h LEU 9 CO 0.01 0.35 -0.29 0.74 0.09 0.00 0.00 178.44 179.34 2kay h THR 10 N 0.70 0.36 -0.77 0.22 2.02 -1.29 -1.94 112.91 112.20 2kay h THR 10 Ca 0.34 0.00 0.04 0.00 0.77 0.00 0.00 66.41 67.56 2kay h THR 10 Cb 0.27 0.36 -0.04 0.00 -1.74 0.00 0.00 68.15 66.99 2kay h THR 10 CO -0.22 0.00 0.51 0.74 0.37 0.00 0.00 175.52 176.92 2kay h THR 11 N -0.44 1.10 0.23 3.16 2.02 -0.20 0.09 112.91 118.88 2kay h THR 11 Ca 0.06 -0.32 -0.01 0.00 0.77 0.00 0.00 66.41 66.92 2kay h THR 11 Cb 0.52 0.10 0.00 0.00 -1.74 0.00 0.00 68.15 67.04 2kay h THR 11 CO -0.25 0.17 -0.11 0.24 0.37 0.00 0.00 175.52 175.94 2kay h MET 12 N 0.92 -0.30 0.00 6.66 2.07 -0.78 -2.26 114.93 121.24 2kay h MET 12 Ca 0.31 0.02 -0.07 0.00 -2.07 0.00 0.00 59.70 57.90 2kay h MET 12 Cb 0.09 0.07 -0.01 0.00 -1.87 0.00 0.00 31.60 29.88 2kay h MET 12 CO -0.09 -0.13 -0.32 -0.39 1.07 0.00 0.00 176.91 177.04 2kay h VAL 13 N -0.41 1.06 0.49 -2.22 -1.51 -0.85 -0.92 116.25 111.88 2kay h VAL 13 Ca -0.03 -1.17 -0.02 0.00 -1.23 0.00 0.00 66.70 64.25 2kay h VAL 13 Cb 0.31 1.66 -0.00 0.00 -2.13 0.00 0.00 31.29 31.13 2kay h VAL 13 CO 0.05 0.31 -0.30 0.74 -1.23 0.00 0.00 177.57 177.15 2kay h THR 14 N 0.00 0.39 -0.04 7.19 2.02 -0.86 -0.12 112.91 121.48 2kay h THR 14 Ca -0.00 0.00 -0.19 0.00 0.77 0.00 0.00 66.41 66.98 2kay h THR 14 Cb 0.64 0.39 -0.01 0.00 -1.74 0.00 0.00 68.15 67.43 2kay h THR 14 CO 0.04 0.00 -0.80 0.00 0.37 0.00 0.00 175.52 175.13 2kay h THR 15 N -0.75 1.41 0.15 3.16 1.03 -1.31 -2.42 112.91 114.19 2kay h THR 15 Ca -0.06 -2.31 -0.01 0.00 -0.01 0.00 0.00 66.41 64.02 2kay h THR 15 Cb 0.61 2.26 0.00 0.00 -1.07 0.00 0.00 68.15 69.95 2kay h THR 15 CO 0.06 0.69 -0.07 0.15 -0.01 0.00 0.00 175.52 176.33 2kay h PHE 16 N 0.22 -0.19 -0.56 0.00 3.57 -1.13 -1.23 116.94 117.62 2kay h PHE 16 Ca -0.04 -0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.36 2kay h PHE 16 Cb 1.40 0.06 -0.02 0.00 2.79 0.00 0.00 35.95 40.18 2kay h PHE 16 CO 0.04 -0.05 -0.03 1.25 -2.23 0.00 0.00 178.31 177.29 2kay h HIS 17 N -0.28 1.10 0.05 0.41 2.76 -1.05 0.60 115.15 118.73 2kay h HIS 17 Ca -0.02 -0.19 0.02 0.00 -2.20 0.00 0.00 60.37 57.98 2kay h HIS 17 Cb 0.22 -0.28 -0.04 0.00 1.55 0.00 0.00 27.41 28.86 2kay h HIS 17 CO -0.04 0.99 -0.23 -0.22 -1.30 0.00 0.00 177.93 177.13 2kay h LYS 18 N 0.91 -0.37 -0.02 5.26 3.11 -1.29 -1.81 116.57 122.35 2kay h LYS 18 Ca 0.16 0.03 -0.17 0.00 -2.81 0.00 0.00 60.65 57.86 2kay h LYS 18 Cb 0.57 0.08 -0.01 0.00 -1.00 0.00 0.00 32.23 31.88 2kay h LYS 18 CO 0.03 -0.25 -0.74 1.88 -2.81 0.00 0.00 179.45 177.57 2kay h TYR 19 N -0.39 0.24 -0.89 1.91 0.05 -1.20 -3.32 116.97 113.38 2kay h TYR 19 Ca 0.05 -0.11 0.03 0.00 0.05 0.00 0.00 58.73 58.75 2kay h TYR 19 Cb 0.44 -0.03 -0.05 0.00 1.01 0.00 0.00 36.73 38.10 2kay h TYR 19 CO -0.24 0.85 0.58 1.03 -1.05 0.00 0.00 178.16 179.32 2kay h SER 20 N 0.11 0.95 0.44 3.88 0.87 -0.59 -3.16 113.55 116.07 2kay h SER 20 Ca -0.02 -0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.53 2kay h SER 20 Cb 1.30 -0.22 0.00 0.00 -0.44 0.00 0.00 62.40 63.04 2kay h SER 20 CO 0.11 0.66 -0.17 0.61 -0.53 0.00 0.00 176.83 177.50 2kay n GLY 21 N -1.40 -1.01 0.24 5.77 0.00 -0.71 -3.95 105.19 104.14 2kay n GLY 21 Ca 0.12 -0.28 -0.12 0.00 0.00 0.00 0.00 46.02 45.74 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 0.50 0.83 -2.91 1.61 2.43 -1.68 -3.48 114.38 111.67 2kay h ARG 22 Ca 0.00 -0.39 -0.13 0.00 -0.81 0.00 0.00 59.98 58.65 2kay h ARG 22 Cb 0.41 -0.01 -0.23 0.00 -0.42 0.00 0.00 29.97 29.73 2kay h ARG 22 CO 0.00 1.03 -0.28 -2.00 -1.51 0.00 0.00 179.97 177.21 2kay s GLU 23 N -4.51 0.51 4.35 0.20 2.12 -1.26 -5.10 118.70 115.01 2kay s GLU 23 Ca -0.12 0.26 0.00 0.00 0.36 0.00 0.00 54.97 55.47 2kay s GLU 23 Cb 0.10 0.24 0.00 0.00 0.26 0.00 0.00 34.13 34.73 2kay s GLU 23 CO 0.85 -0.10 0.00 0.41 -0.54 0.00 0.00 175.26 175.88 2kay n GLY 24 N 2.32 3.00 3.74 -1.50 0.00 -1.26 -4.53 105.19 106.95 2kay n GLY 24 Ca -0.16 -0.10 -0.33 0.00 0.00 0.00 0.00 46.02 45.43 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 4.48 -0.01 1.61 0.01 -1.26 -5.00 113.70 109.53 2kay s SER 25 Ca 0.00 2.19 0.09 0.00 1.31 0.00 0.00 55.95 59.54 2kay s SER 25 Cb 0.00 -2.57 0.25 0.00 0.21 0.00 0.00 66.02 63.91 2kay s SER 25 CO 0.00 -2.06 1.21 2.29 0.41 0.00 0.00 173.24 175.09 2kay n LYS 26 N -2.72 2.88 0.00 12.44 2.85 -1.25 -4.39 118.16 127.97 2kay n LYS 26 Ca 0.12 -1.99 0.13 0.00 -1.05 0.00 0.00 58.31 55.52 2kay n LYS 26 Cb 0.51 -1.25 0.35 0.00 -0.65 0.00 0.00 35.03 33.99 2kay n LYS 26 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 177.40 178.63 2kay n LEU 27 N 0.21 1.75 -3.55 -5.58 4.32 -1.26 -4.73 117.00 108.16 2kay n LEU 27 Ca 0.10 -0.57 -0.17 0.00 -0.02 0.00 0.00 56.01 55.34 2kay n LEU 27 Cb 0.42 -0.03 -0.06 0.00 -1.62 0.00 0.00 43.42 42.13 2kay n LEU 27 CO 0.07 0.30 0.42 0.42 -1.22 0.00 0.00 177.39 177.38 2kay s THR 28 N -2.17 0.00 -0.53 -5.08 -4.23 -1.26 -4.77 115.64 97.60 2kay s THR 28 Ca 0.31 -0.01 -0.18 0.00 -1.18 0.00 0.00 61.69 60.63 2kay s THR 28 Cb 0.20 -0.99 0.08 0.00 1.34 0.00 0.00 72.50 73.14 2kay s THR 28 CO 0.40 -0.01 0.59 -0.76 -0.54 0.00 0.00 174.62 174.30 2kay s LEU 29 N -0.93 5.37 0.66 4.79 2.01 -0.87 -4.70 118.68 125.02 2kay s LEU 29 Ca -0.09 -1.26 -0.14 0.00 0.01 0.00 0.00 54.13 52.65 2kay s LEU 29 Cb -0.01 -2.32 0.00 0.00 0.01 0.00 0.00 46.19 43.87 2kay s LEU 29 CO 0.08 -0.91 1.09 -0.94 1.01 0.00 0.00 176.35 176.69 2kay s SER 30 N 3.06 5.17 0.26 2.29 1.04 -1.26 -0.33 113.70 123.94 2kay s SER 30 Ca 0.10 1.92 -0.10 0.00 0.48 0.00 0.00 55.95 58.35 2kay s SER 30 Cb -0.23 -2.54 0.40 0.00 0.10 0.00 0.00 66.02 63.75 2kay s SER 30 CO 0.08 -1.58 1.56 -0.09 0.98 0.00 0.00 173.24 174.19 2kay h ARG 31 N -0.09 -0.00 -0.00 4.02 2.43 -1.62 -1.01 114.38 118.10 2kay h ARG 31 Ca -0.46 0.00 -0.15 0.00 -0.81 0.00 0.00 59.98 58.56 2kay h ARG 31 Cb 1.24 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.77 2kay h ARG 31 CO 0.54 -0.00 -0.71 0.87 -1.51 0.00 0.00 179.97 179.16 2kay h LYS 32 N -0.00 0.03 -0.56 0.20 1.79 -1.92 -1.43 116.57 114.67 2kay h LYS 32 Ca 0.44 -0.02 0.03 0.00 -2.18 0.00 0.00 60.65 58.92 2kay h LYS 32 Cb 0.68 0.01 -0.04 0.00 -1.58 0.00 0.00 32.23 31.30 2kay h LYS 32 CO -0.99 0.73 0.32 0.93 -1.08 0.00 0.00 179.45 179.36 2kay h GLU 33 N 0.02 0.61 -0.14 3.15 5.08 -1.51 -2.41 114.58 119.38 2kay h GLU 33 Ca -0.01 -0.04 -0.06 0.00 -1.00 0.00 0.00 59.36 58.26 2kay h GLU 33 Cb 1.26 -0.14 -0.00 0.00 0.50 0.00 0.00 28.75 30.37 2kay h GLU 33 CO 0.09 0.40 -0.13 1.25 -1.00 0.00 0.00 179.01 179.62 2kay h LEU 34 N 0.63 0.36 -0.57 1.33 7.12 -1.15 -0.71 115.31 122.32 2kay h LEU 34 Ca 0.23 -0.48 0.00 0.00 0.13 0.00 0.00 57.88 57.77 2kay h LEU 34 Cb 0.07 -0.10 -0.03 0.00 -0.53 0.00 0.00 40.66 40.07 2kay h LEU 34 CO -0.12 0.76 0.36 0.50 -0.13 0.00 0.00 178.44 179.81 2kay h LYS 35 N -0.04 0.75 -0.72 1.25 3.64 -1.29 -0.65 116.57 119.52 2kay h LYS 35 Ca 0.02 -0.05 0.04 0.00 -1.27 0.00 0.00 60.65 59.39 2kay h LYS 35 Cb 0.66 -0.17 -0.05 0.00 -0.41 0.00 0.00 32.23 32.27 2kay h LYS 35 CO 0.03 0.51 0.44 0.93 -2.27 0.00 0.00 179.45 179.10 2kay h GLU 36 N 0.77 0.82 0.37 1.90 3.07 -1.41 -1.63 114.58 118.46 2kay h GLU 36 Ca 0.21 -0.05 -0.02 0.00 -0.50 0.00 0.00 59.36 59.00 2kay h GLU 36 Cb -0.06 -0.18 0.00 0.00 -0.84 0.00 0.00 28.75 27.66 2kay h GLU 36 CO -0.04 0.54 -0.18 1.25 -1.40 0.00 0.00 179.01 179.18 2kay h LEU 37 N 0.84 -0.42 -0.63 1.33 5.85 -0.48 -1.81 115.31 119.99 2kay h LEU 37 Ca 0.30 -0.05 0.06 0.00 0.84 0.00 0.00 57.88 59.03 2kay h LEU 37 Cb 0.07 0.11 -0.05 0.00 0.37 0.00 0.00 40.66 41.15 2kay h LEU 37 CO -0.13 -0.22 0.34 0.40 -0.34 0.00 0.00 178.44 178.49 2kay h ILE 38 N -0.59 0.94 0.00 4.05 2.04 -1.17 -1.04 117.51 121.74 2kay h ILE 38 Ca -0.05 -0.21 0.00 0.00 1.00 0.00 0.00 64.86 65.60 2kay h ILE 38 Cb 0.44 0.27 0.00 0.00 -0.74 0.00 0.00 36.82 36.79 2kay h ILE 38 CO 0.08 0.11 0.00 0.11 0.00 0.00 0.00 178.15 178.46 2kay h LYS 39 N 0.62 0.00 0.10 2.37 1.79 -1.10 0.97 116.57 121.33 2kay h LYS 39 Ca 0.29 0.00 -0.37 0.00 -2.18 0.00 0.00 60.65 58.39 2kay h LYS 39 Cb 0.20 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 30.82 2kay h LYS 39 CO -0.19 0.00 -2.05 1.63 -1.08 0.00 0.00 179.45 177.76 2kay n LYS 40 N -2.93 0.74 0.11 3.15 4.76 -0.70 -4.36 118.16 118.93 2kay n LYS 40 Ca 0.00 0.26 -0.00 0.00 -2.87 0.00 0.00 58.31 55.70 2kay n LYS 40 Cb 0.24 -1.68 -0.02 0.00 -1.84 0.00 0.00 35.03 31.73 2kay n LYS 40 CO 0.00 0.00 0.00 0.93 -1.37 0.00 0.00 177.40 176.96 2kay h GLU 41 N 0.01 0.00 -4.20 1.97 4.39 -1.16 -3.46 114.58 112.13 2kay h GLU 41 Ca -0.45 0.00 -0.41 0.00 0.34 0.00 0.00 59.36 58.84 2kay h GLU 41 Cb 1.98 0.00 -0.33 0.00 -0.10 0.00 0.00 28.75 30.31 2kay h GLU 41 CO 0.05 0.60 -0.78 -0.51 -1.16 0.00 0.00 179.01 177.21 2kay s LEU 42 N -6.44 1.50 0.00 1.33 1.43 0.33 -5.01 118.68 111.82 2kay s LEU 42 Ca 0.02 -0.15 0.00 0.00 -1.03 0.00 0.00 54.13 52.97 2kay s LEU 42 Cb 0.08 -0.49 0.00 0.00 0.03 0.00 0.00 46.19 45.82 2kay s LEU 42 CO 0.77 -0.01 0.20 0.00 0.23 0.00 0.00 176.35 177.54 2kay s LEU 44 N 0.00 2.93 0.00 0.00 2.34 -1.26 -4.63 118.68 118.05 2kay s LEU 44 Ca 0.00 0.31 0.00 0.00 0.06 0.00 0.00 54.13 54.50 2kay s LEU 44 Cb 0.00 -3.00 0.00 0.00 -0.56 0.00 0.00 46.19 42.63 2kay s LEU 44 CO 0.00 -1.51 0.00 0.61 -1.06 0.00 0.00 176.35 174.39 2kay n GLY 45 N -2.79 2.16 2.93 -3.48 0.00 -1.26 -2.54 105.19 100.21 2kay n GLY 45 Ca 0.08 -0.38 -0.29 0.00 0.00 0.00 0.00 46.02 45.43 2kay n GLY 45 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2kay s GLU 46 N 0.00 2.18 -1.22 1.61 -1.05 -1.26 -5.03 118.70 113.92 2kay s GLU 46 Ca 0.00 -2.90 -0.20 0.00 -0.15 0.00 0.00 54.97 51.71 2kay s GLU 46 Cb 0.00 -3.37 -0.02 0.00 -0.44 0.00 0.00 34.13 30.30 2kay s GLU 46 CO 0.00 -1.18 1.87 -0.12 0.95 0.00 0.00 175.26 176.79 2kay n MET 47 N 2.67 2.33 -3.27 -4.83 1.56 -1.05 -4.95 117.12 109.57 2kay n MET 47 Ca 0.11 -2.76 -0.31 0.00 -0.27 0.00 0.00 57.70 54.47 2kay n MET 47 Cb 0.33 -3.54 -0.05 0.00 2.15 0.00 0.00 33.22 32.11 2kay n MET 47 CO 0.00 0.00 0.00 0.21 -0.73 0.00 0.00 175.97 175.45 2kay s LYS 48 N 5.21 3.81 0.26 2.12 2.20 -1.26 -4.88 119.74 127.20 2kay s LYS 48 Ca 0.60 0.34 -0.04 0.00 -0.36 0.00 0.00 55.97 56.51 2kay s LYS 48 Cb 0.04 -2.57 0.34 0.00 -1.51 0.00 0.00 37.83 34.13 2kay s LYS 48 CO 0.10 0.22 1.89 1.05 -0.36 0.00 0.00 175.35 178.25 2kay h GLU 49 N 2.18 1.18 0.17 4.03 9.09 -1.98 -0.94 114.58 128.30 2kay h GLU 49 Ca -0.47 -0.07 -0.30 0.00 0.05 0.00 0.00 59.36 58.56 2kay h GLU 49 Cb 1.18 -0.27 0.01 0.00 -1.65 0.00 0.00 28.75 28.02 2kay h GLU 49 CO 0.67 0.78 -1.47 1.03 0.05 0.00 0.00 179.01 180.07 2kay h SER 50 N 1.22 0.57 0.15 3.06 0.87 -1.99 -3.34 113.55 114.08 2kay h SER 50 Ca 0.40 -0.91 -0.01 0.00 -1.23 0.00 0.00 61.79 60.04 2kay h SER 50 Cb 0.05 -0.19 -0.00 0.00 -0.44 0.00 0.00 62.40 61.82 2kay h SER 50 CO -0.14 1.67 -0.05 0.28 -0.53 0.00 0.00 176.83 178.07 2kay h SER 51 N -0.08 0.00 0.56 6.23 0.02 -1.91 0.28 113.55 118.66 2kay h SER 51 Ca -0.29 0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 60.58 2kay h SER 51 Cb 1.95 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 64.48 2kay h SER 51 CO 0.16 0.05 -0.39 0.40 -1.14 0.00 0.00 176.83 175.91 2kay h ILE 52 N 0.00 1.09 -0.01 3.27 2.04 -1.31 -2.88 117.51 119.72 2kay h ILE 52 Ca -0.00 -1.42 -0.09 0.00 1.00 0.00 0.00 64.86 64.35 2kay h ILE 52 Cb 0.13 1.80 -0.01 0.00 -0.74 0.00 0.00 36.82 38.00 2kay h ILE 52 CO 0.01 0.38 -0.44 -0.78 0.00 0.00 0.00 178.15 177.31 2kay h ASP 53 N 0.00 0.02 0.55 1.72 3.58 -1.05 0.17 116.42 121.41 2kay h ASP 53 Ca -0.00 -0.01 -0.28 0.00 0.42 0.00 0.00 57.03 57.16 2kay h ASP 53 Cb 0.77 -0.01 0.01 0.00 1.72 0.00 0.00 39.33 41.83 2kay h ASP 53 CO 0.05 0.46 -1.26 -0.78 -2.88 0.00 0.00 179.24 174.83 2kay h ASP 54 N 0.02 0.50 -0.27 2.28 3.58 -1.63 -3.24 116.42 117.66 2kay h ASP 54 Ca -0.00 -0.52 0.01 0.00 0.42 0.00 0.00 57.03 56.94 2kay h ASP 54 Cb 0.79 -0.16 -0.01 0.00 1.72 0.00 0.00 39.33 41.67 2kay h ASP 54 CO 0.06 1.40 0.18 0.25 -2.88 0.00 0.00 179.24 178.25 2kay h LEU 55 N 0.10 0.28 -0.49 2.28 5.85 -1.21 -1.94 115.31 120.18 2kay h LEU 55 Ca -0.15 -0.01 0.07 0.00 0.84 0.00 0.00 57.88 58.63 2kay h LEU 55 Cb 1.97 -0.07 -0.06 0.00 0.37 0.00 0.00 40.66 42.88 2kay h LEU 55 CO 0.21 0.20 0.16 -0.03 -0.34 0.00 0.00 178.44 178.64 2kay h MET 56 N 0.33 0.32 0.00 1.25 4.05 -0.70 0.15 114.93 120.33 2kay h MET 56 Ca 0.10 -0.02 -0.06 0.00 -0.28 0.00 0.00 59.70 59.45 2kay h MET 56 Cb 0.02 -0.07 -0.01 0.00 -0.80 0.00 0.00 31.60 30.74 2kay h MET 56 CO -0.02 0.21 -0.27 0.87 0.23 0.00 0.00 176.91 177.93 2kay h LYS 57 N 0.33 0.00 -0.00 0.39 1.57 -1.50 -1.34 116.57 116.02 2kay h LYS 57 Ca 0.24 0.00 -0.17 0.00 -1.87 0.00 0.00 60.65 58.84 2kay h LYS 57 Cb 0.26 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.55 2kay h LYS 57 CO -0.25 0.27 -0.80 1.03 -0.57 0.00 0.00 179.45 179.14 2kay h SER 58 N 0.00 0.12 0.24 0.86 0.87 -0.34 -3.28 113.55 112.02 2kay h SER 58 Ca -0.00 -0.09 -0.01 0.00 -1.23 0.00 0.00 61.79 60.45 2kay h SER 58 Cb 0.50 -0.04 0.00 0.00 -0.44 0.00 0.00 62.40 62.43 2kay h SER 58 CO 0.04 0.86 -0.12 -0.07 -0.53 0.00 0.00 176.83 177.01 2kay h LEU 59 N 0.06 -0.28-10.05 2.23 4.07 -0.67 -3.46 115.31 107.21 2kay h LEU 59 Ca -0.02 -0.24 -0.50 0.00 0.08 0.00 0.00 57.88 57.20 2kay h LEU 59 Cb 1.39 0.07 0.06 0.00 1.08 0.00 0.00 40.66 43.27 2kay h LEU 59 CO 0.11 0.21 0.44 -0.62 -1.08 0.00 0.00 178.44 177.51 2kay s ASP 60 N -5.28 6.03 0.00 -0.43 2.15 -0.52 -4.65 116.67 113.97 2kay s ASP 60 Ca -0.12 2.18 0.00 0.00 0.43 0.00 0.00 52.55 55.04 2kay s ASP 60 Cb 0.01 -2.59 0.00 0.00 -0.30 0.00 0.00 42.92 40.04 2kay s ASP 60 CO 0.45 -1.01 0.74 0.29 -0.17 0.00 0.00 175.17 175.47 2kay n LYS 61 N -0.90 1.47 0.00 4.34 4.76 -1.26 -4.74 118.16 121.83 2kay n LYS 61 Ca 0.09 -1.01 0.00 0.00 -2.87 0.00 0.00 58.31 54.52 2kay n LYS 61 Cb 0.50 -0.86 0.00 0.00 -1.84 0.00 0.00 35.03 32.83 2kay n LYS 61 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 2kay n ASN 62 N -0.27 4.46 -0.47 4.39 5.03 -1.26 -5.03 115.26 122.10 2kay n ASN 62 Ca 0.00 0.00 -0.06 0.00 0.87 0.00 0.00 54.58 55.39 2kay n ASN 62 Cb 0.26 0.84 -0.02 0.00 -1.02 0.00 0.00 39.78 39.83 2kay n ASN 62 CO 0.00 0.00 0.00 -0.24 -1.83 0.00 0.00 177.26 175.19 2kay n SER 63 N -1.40 -3.60 0.13 6.41 2.88 -1.26 -4.96 113.62 111.83 2kay n SER 63 Ca 0.00 0.13 0.05 0.00 -1.33 0.00 0.00 58.87 57.72 2kay n SER 63 Cb 0.05 -1.74 0.02 0.00 -0.75 0.00 0.00 64.21 61.80 2kay n SER 63 CO 0.00 0.00 0.00 -2.24 -1.23 0.00 0.00 175.04 171.57 2kay h ASP 64 N 0.00 0.00 -0.30 -3.46 3.04 -1.97 -3.47 116.42 110.26 2kay h ASP 64 Ca -0.12 0.00 -0.13 0.00 -3.24 0.00 0.00 57.03 53.54 2kay h ASP 64 Cb 0.45 0.00 -0.05 0.00 -1.04 0.00 0.00 39.33 38.69 2kay h ASP 64 CO 0.18 0.37 -0.12 0.00 -2.04 0.00 0.00 179.24 177.64 2kay n GLN 65 N -3.07 -0.48 -4.34 4.15 6.02 -1.26 -5.05 117.38 113.35 2kay n GLN 65 Ca -0.00 0.69 -0.31 0.00 -0.01 0.00 0.00 57.00 57.36 2kay n GLN 65 Cb 0.70 -4.45 -0.16 0.00 1.02 0.00 0.00 30.24 27.34 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 -2.42 2.72 -0.48 -1.09 2.02 -1.26 -1.33 118.70 116.86 2kay s GLU 66 Ca 0.00 -0.73 -0.21 0.00 0.02 0.00 0.00 54.97 54.05 2kay s GLU 66 Cb 0.00 -2.31 0.04 0.00 0.10 0.00 0.00 34.13 31.96 2kay s GLU 66 CO 0.00 -0.13 0.70 0.42 0.02 0.00 0.00 175.26 176.27 2kay s ILE 67 N 1.12 4.76 0.52 -1.63 -1.09 0.55 -4.87 121.20 120.56 2kay s ILE 67 Ca -0.01 -0.04 -0.19 0.00 -2.23 0.00 0.00 60.65 58.18 2kay s ILE 67 Cb -0.14 -4.30 -0.07 0.00 -1.58 0.00 0.00 42.46 36.37 2kay s ILE 67 CO -0.07 -0.77 1.04 -0.62 -1.23 0.00 0.00 174.94 173.30 2kay s ASP 68 N 2.39 6.15 0.29 3.58 -1.08 -1.26 -2.04 116.67 124.70 2kay s ASP 68 Ca 0.22 1.88 0.03 0.00 -0.52 0.00 0.00 52.55 54.16 2kay s ASP 68 Cb -0.15 -2.55 0.74 0.00 -1.46 0.00 0.00 42.92 39.50 2kay s ASP 68 CO 0.17 -0.91 1.66 -0.26 0.52 0.00 0.00 175.17 176.35 2kay h PHE 69 N 1.14 0.49 0.00 -5.34 0.04 -1.98 0.87 116.94 112.16 2kay h PHE 69 Ca -0.48 0.05 -0.02 0.00 2.80 0.00 0.00 57.97 60.31 2kay h PHE 69 Cb 1.22 -0.07 -0.00 0.00 2.20 0.00 0.00 35.95 39.29 2kay h PHE 69 CO 0.58 -0.15 -0.08 1.57 -0.60 0.00 0.00 178.31 179.62 2kay h LYS 70 N 0.28 0.00 0.10 1.51 -0.00 -2.00 -0.82 116.57 115.63 2kay h LYS 70 Ca 0.56 0.00 -0.01 0.00 -0.00 0.00 0.00 60.65 61.21 2kay h LYS 70 Cb 1.13 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.36 2kay h LYS 70 CO -0.61 0.08 -0.05 0.93 -0.00 0.00 0.00 179.45 179.80 2kay h GLU 71 N 0.00 -0.13 -0.71 0.07 5.08 -1.18 -3.35 114.58 114.36 2kay h GLU 71 Ca -0.00 0.01 0.21 0.00 -1.00 0.00 0.00 59.36 58.57 2kay h GLU 71 Cb 0.56 0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.81 2kay h GLU 71 CO 0.01 0.38 0.51 -0.92 -1.00 0.00 0.00 179.01 177.99 2kay h TYR 72 N -0.84 0.00 -0.98 4.33 3.20 -0.91 0.68 116.97 122.45 2kay h TYR 72 Ca -0.01 0.00 0.30 0.00 3.14 0.00 0.00 58.73 62.15 2kay h TYR 72 Cb 0.57 -0.00 -0.18 0.00 1.54 0.00 0.00 36.73 38.66 2kay h TYR 72 CO 0.11 0.00 0.14 1.03 -1.64 0.00 0.00 178.16 177.81 2kay h SER 73 N 0.00 -0.28 0.90 -2.11 0.87 -1.29 -2.34 113.55 109.30 2kay h SER 73 Ca 0.34 0.27 -0.13 0.00 -1.23 0.00 0.00 61.79 61.04 2kay h SER 73 Cb 1.35 0.43 -0.02 0.00 -0.44 0.00 0.00 62.40 63.72 2kay h SER 73 CO -0.00 -0.35 -0.60 -0.37 -0.53 0.00 0.00 176.83 174.97 2kay h VAL 74 N 0.03 1.23 0.77 2.23 -1.51 -1.07 0.47 116.25 118.40 2kay h VAL 74 Ca 0.64 -2.21 -0.04 0.00 -1.23 0.00 0.00 66.70 63.86 2kay h VAL 74 Cb 1.42 2.26 0.00 0.00 -2.13 0.00 0.00 31.29 32.84 2kay h VAL 74 CO -0.87 0.59 -0.41 0.15 -1.23 0.00 0.00 177.57 175.80 2kay h PHE 75 N 0.00 -1.07 0.00 5.19 3.57 -1.57 -1.94 116.94 121.12 2kay h PHE 75 Ca -0.01 -0.02 -0.05 0.00 3.53 0.00 0.00 57.97 61.42 2kay h PHE 75 Cb 1.22 0.37 -0.01 0.00 2.79 0.00 0.00 35.95 40.31 2kay h PHE 75 CO 0.00 -0.64 -0.26 -0.07 -2.23 0.00 0.00 178.31 175.11 2kay h LEU 76 N -1.09 0.00 -0.21 0.59 3.38 -1.39 -2.32 115.31 114.27 2kay h LEU 76 Ca -0.10 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.84 2kay h LEU 76 Cb 0.85 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.59 2kay h LEU 76 CO 0.15 0.26 0.01 0.74 0.09 0.00 0.00 178.44 179.69 2kay h THR 77 N 0.00 1.25 -0.20 0.22 2.02 -0.87 -1.06 112.91 114.26 2kay h THR 77 Ca -0.00 -0.84 -0.00 0.00 0.77 0.00 0.00 66.41 66.33 2kay h THR 77 Cb 0.47 1.38 -0.01 0.00 -1.74 0.00 0.00 68.15 68.26 2kay h THR 77 CO 0.03 0.26 0.11 0.24 0.37 0.00 0.00 175.52 176.54 2kay h MET 78 N 0.14 0.28 -0.45 6.66 2.86 -0.92 -0.41 114.93 123.10 2kay h MET 78 Ca 0.06 -0.03 -0.01 0.00 -2.06 0.00 0.00 59.70 57.66 2kay h MET 78 Cb 0.37 -0.06 -0.02 0.00 0.06 0.00 0.00 31.60 31.96 2kay h MET 78 CO 0.01 0.26 0.22 -0.07 1.06 0.00 0.00 176.91 178.39 2kay h LEU 79 N 0.23 0.58 -0.96 1.22 3.38 -1.45 -2.27 115.31 116.04 2kay h LEU 79 Ca 0.07 -0.12 -0.09 0.00 0.09 0.00 0.00 57.88 57.84 2kay h LEU 79 Cb 0.06 -0.15 -0.02 0.00 0.09 0.00 0.00 40.66 40.64 2kay h LEU 79 CO -0.01 0.54 -0.17 0.00 0.09 0.00 0.00 178.44 178.88 2kay h MET 81 N 0.51 1.12 -0.48 0.00 2.86 -0.71 -2.57 114.93 115.65 2kay h MET 81 Ca 0.08 -0.11 -0.10 0.00 -2.06 0.00 0.00 59.70 57.52 2kay h MET 81 Cb 0.59 -0.23 -0.02 0.00 0.06 0.00 0.00 31.60 32.00 2kay h MET 81 CO 0.04 0.80 -0.09 0.00 1.06 0.00 0.00 176.91 178.72 2kay h ALA 82 N 1.26 0.93 0.00 6.32 0.00 -1.29 -2.97 119.26 123.51 2kay h ALA 82 Ca 0.29 -0.32 -0.03 0.00 0.00 0.00 0.00 54.91 54.85 2kay h ALA 82 Cb -0.02 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 17.58 2kay h ALA 82 CO -0.05 0.63 -0.12 1.88 0.00 0.00 0.00 179.25 181.58 2kay h TYR 83 N 0.79 0.00 0.20 0.00 0.05 -1.17 0.54 116.97 117.39 2kay h TYR 83 Ca 0.13 0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.90 2kay h TYR 83 Cb 0.60 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.34 2kay h TYR 83 CO 0.03 0.12 -0.10 -0.97 -1.05 0.00 0.00 178.16 176.20 2kay h ASN 84 N 0.00 -0.23 0.62 3.88 -1.24 -1.31 -1.85 115.58 115.45 2kay h ASN 84 Ca -0.00 -0.01 -0.14 0.00 0.71 0.00 0.00 56.30 56.85 2kay h ASN 84 Cb 0.25 0.06 -0.02 0.00 0.73 0.00 0.00 38.32 39.34 2kay h ASN 84 CO 0.02 -0.14 -0.66 0.44 -1.29 0.00 0.00 177.43 175.80 2kay h ASP 85 N -0.30 0.04 0.39 1.15 5.19 -1.44 -2.51 116.42 118.94 2kay h ASP 85 Ca -0.03 -0.03 -0.02 0.00 -0.62 0.00 0.00 57.03 56.34 2kay h ASP 85 Cb 0.23 -0.01 0.00 0.00 0.18 0.00 0.00 39.33 39.73 2kay h ASP 85 CO 0.05 0.69 -0.20 0.15 -3.12 0.00 0.00 179.24 176.80 2kay h PHE 86 N 0.02 -0.52 -0.90 4.55 3.04 -0.93 -3.08 116.94 119.13 2kay h PHE 86 Ca -0.01 -0.01 0.10 0.00 3.98 0.00 0.00 57.97 62.03 2kay h PHE 86 Cb 1.17 0.17 -0.07 0.00 2.56 0.00 0.00 35.95 39.79 2kay h PHE 86 CO 0.00 -0.32 0.58 0.35 -2.02 0.00 0.00 178.31 176.90 2kay h PHE 87 N -0.55 0.96 0.00 0.41 3.57 -1.10 -0.81 116.94 119.42 2kay h PHE 87 Ca -0.05 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.47 2kay h PHE 87 Cb 0.42 -0.31 0.00 0.00 2.79 0.00 0.00 35.95 38.86 2kay h PHE 87 CO -0.06 0.43 0.00 -0.07 -2.23 0.00 0.00 178.31 176.38 2kay h LEU 88 N 0.88 0.00 -1.82 0.59 3.38 -1.40 -1.45 115.31 115.48 2kay h LEU 88 Ca 0.42 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.39 2kay h LEU 88 Cb 0.44 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.19 2kay h LEU 88 CO -0.18 0.00 0.00 -0.62 0.09 0.00 0.00 178.44 177.73 2kay n GLU 89 N -2.47 1.23 0.01 1.13 -0.58 -0.40 -4.67 120.64 114.90 2kay n GLU 89 Ca 0.02 -1.44 -0.02 0.00 -0.42 0.00 0.00 57.16 55.30 2kay n GLU 89 Cb 0.26 -1.25 -0.01 0.00 -0.57 0.00 0.00 31.44 29.88 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 0.66 0.70 -1.49 1.62 2.03 -0.64 -4.73 116.55 114.70 2kay n ASP 90 Ca 0.08 0.09 -0.04 0.00 0.52 0.00 0.00 54.79 55.45 2kay n ASP 90 Cb 0.34 -0.23 0.01 0.00 -0.72 0.00 0.00 41.12 40.52 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 -3.35 5.01 -0.20 1.67 5.03 -0.57 -5.08 115.26 117.77 2kay n ASN 91 Ca -0.03 -2.49 0.15 0.00 0.87 0.00 0.00 54.58 53.09 2kay n ASN 91 Cb 0.28 -0.97 0.77 0.00 -1.02 0.00 0.00 39.78 38.84 2kay n ASN 91 CO 0.00 0.00 0.00 2.29 -1.83 0.00 0.00 177.26 177.72