#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 -4.45 0.03 4.71 -1.26 -4.74 120.64 114.93 2kay n GLU 2 Ca 0.00 0.00 -0.25 0.00 -0.01 0.00 0.00 57.16 56.90 2kay n GLU 2 Cb 0.00 0.00 -0.10 0.00 -1.01 0.00 0.00 31.44 30.33 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 2.47 -0.61 2.62 -4.23 -1.26 -5.03 115.64 109.60 2kay s THR 3 Ca 0.00 -2.14 0.16 0.00 -1.18 0.00 0.00 61.69 58.53 2kay s THR 3 Cb 0.00 -2.66 0.16 0.00 1.34 0.00 0.00 72.50 71.33 2kay s THR 3 CO 0.00 -0.24 1.48 -0.81 -0.54 0.00 0.00 174.62 174.51 2kay n PRO 4 N -0.83 0.10 0.10 3.99 -0.04 -1.26 -1.65 135.00 135.40 2kay n PRO 4 Ca -0.05 0.48 -0.16 0.00 -0.04 0.00 0.00 63.50 63.73 2kay n PRO 4 Cb 0.62 -1.74 -0.13 0.00 -0.04 0.00 0.00 33.50 32.21 2kay n PRO 4 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 2kay h LEU 5 N 0.00 0.44 0.20 1.53 6.46 -1.97 -0.89 115.31 121.08 2kay h LEU 5 Ca 0.00 -0.46 -0.01 0.00 -0.12 0.00 0.00 57.88 57.29 2kay h LEU 5 Cb 0.14 -0.14 0.00 0.00 -0.73 0.00 0.00 40.66 39.93 2kay h LEU 5 CO 0.00 1.35 -0.10 -0.08 -0.62 0.00 0.00 178.44 179.00 2kay h GLU 6 N 0.09 -0.26 -0.15 1.25 4.22 -1.75 -2.82 114.58 115.15 2kay h GLU 6 Ca -0.13 0.02 0.04 0.00 0.08 0.00 0.00 59.36 59.37 2kay h GLU 6 Cb 1.95 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 31.25 2kay h GLU 6 CO 0.20 0.02 0.16 0.87 -2.18 0.00 0.00 179.01 178.08 2kay h LYS 7 N -0.53 0.00 0.28 1.92 1.79 -1.39 0.64 116.57 119.28 2kay h LYS 7 Ca -0.03 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.43 2kay h LYS 7 Cb 0.40 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.05 2kay h LYS 7 CO 0.05 0.00 -0.14 0.00 -1.08 0.00 0.00 179.45 178.28 2kay h ALA 8 N 1.83 -0.38 -0.40 3.86 0.00 -1.10 -0.46 119.26 122.61 2kay h ALA 8 Ca 0.07 -0.16 0.07 0.00 0.00 0.00 0.00 54.91 54.89 2kay h ALA 8 Cb 0.39 0.15 -0.06 0.00 0.00 0.00 0.00 17.79 18.27 2kay h ALA 8 CO -0.00 -0.60 0.05 -0.07 0.00 0.00 0.00 179.25 178.63 2kay h LEU 9 N -0.61 -0.06 -0.80 0.00 3.38 -0.64 0.90 115.31 117.48 2kay h LEU 9 Ca -0.04 0.08 -0.11 0.00 0.09 0.00 0.00 57.88 57.90 2kay h LEU 9 Cb 0.44 0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 2kay h LEU 9 CO 0.06 0.00 -0.23 0.71 0.09 0.00 0.00 178.44 179.08 2kay h THR 10 N 0.16 1.27 0.00 0.22 1.35 -1.42 -2.23 112.91 112.26 2kay h THR 10 Ca 0.19 -1.30 -0.09 0.00 -0.55 0.00 0.00 66.41 64.66 2kay h THR 10 Cb 0.25 1.26 -0.01 0.00 -1.73 0.00 0.00 68.15 67.92 2kay h THR 10 CO -0.28 0.43 -0.43 0.00 -0.25 0.00 0.00 175.52 174.98 2kay h THR 11 N 0.57 1.22 0.49 6.82 1.03 -0.64 -3.07 112.91 119.33 2kay h THR 11 Ca 0.08 -1.51 -0.02 0.00 -0.01 0.00 0.00 66.41 64.94 2kay h THR 11 Cb 0.70 1.84 0.00 0.00 -1.07 0.00 0.00 68.15 69.62 2kay h THR 11 CO 0.05 0.42 -0.23 -0.03 -0.01 0.00 0.00 175.52 175.72 2kay h MET 12 N 0.00 -0.63 0.00 0.00 -1.53 -0.25 -1.34 114.93 111.18 2kay h MET 12 Ca -0.00 0.04 -0.01 0.00 -3.44 0.00 0.00 59.70 56.29 2kay h MET 12 Cb 0.80 0.14 -0.00 0.00 -0.55 0.00 0.00 31.60 31.99 2kay h MET 12 CO 0.06 -0.34 -0.07 -0.39 0.14 0.00 0.00 176.91 176.31 2kay h VAL 13 N -0.85 0.56 -0.03 -5.77 -1.51 -1.53 0.69 116.25 107.81 2kay h VAL 13 Ca -0.07 -0.29 -0.01 0.00 -1.23 0.00 0.00 66.70 65.10 2kay h VAL 13 Cb 0.58 1.18 -0.00 0.00 -2.13 0.00 0.00 31.29 30.93 2kay h VAL 13 CO 0.11 0.06 -0.03 0.74 -1.23 0.00 0.00 177.57 177.22 2kay h THR 14 N 0.00 1.40 -0.26 7.19 2.02 -1.40 -0.85 112.91 121.00 2kay h THR 14 Ca -0.00 -1.23 0.02 0.00 0.77 0.00 0.00 66.41 65.98 2kay h THR 14 Cb 0.18 2.16 -0.03 0.00 -1.74 0.00 0.00 68.15 68.72 2kay h THR 14 CO 0.01 0.33 0.10 0.71 0.37 0.00 0.00 175.52 177.04 2kay h THR 15 N -0.41 0.95 0.08 3.16 1.35 -0.94 -2.99 112.91 114.12 2kay h THR 15 Ca 0.00 -0.08 -0.00 0.00 -0.55 0.00 0.00 66.41 65.78 2kay h THR 15 Cb 0.55 0.70 0.00 0.00 -1.73 0.00 0.00 68.15 67.67 2kay h THR 15 CO 0.01 0.04 -0.04 0.15 -0.25 0.00 0.00 175.52 175.43 2kay h PHE 16 N 0.23 -0.10 -0.24 4.73 3.57 -0.76 0.94 116.94 125.32 2kay h PHE 16 Ca 0.11 -0.00 -0.11 0.00 3.53 0.00 0.00 57.97 61.50 2kay h PHE 16 Cb 0.07 0.03 -0.01 0.00 2.79 0.00 0.00 35.95 38.83 2kay h PHE 16 CO -0.12 0.06 -0.32 0.45 -2.23 0.00 0.00 178.31 176.16 2kay h HIS 17 N -0.25 0.56 -0.23 0.41 3.86 -1.27 0.12 115.15 118.35 2kay h HIS 17 Ca -0.01 -0.14 -0.13 0.00 -1.16 0.00 0.00 60.37 58.94 2kay h HIS 17 Cb 0.21 -0.13 -0.00 0.00 1.06 0.00 0.00 27.41 28.55 2kay h HIS 17 CO -0.03 0.75 -0.35 0.87 0.86 0.00 0.00 177.93 180.04 2kay h LYS 18 N 0.42 0.63 0.00 2.45 1.57 -1.30 -1.20 116.57 119.14 2kay h LYS 18 Ca 0.05 -0.38 -0.03 0.00 -1.87 0.00 0.00 60.65 58.42 2kay h LYS 18 Cb 0.76 0.04 -0.00 0.00 0.08 0.00 0.00 32.23 33.10 2kay h LYS 18 CO 0.06 0.99 -0.17 1.88 -0.57 0.00 0.00 179.45 181.65 2kay h TYR 19 N 0.33 0.00 -0.26 -1.35 -1.99 -0.80 -2.40 116.97 110.50 2kay h TYR 19 Ca 0.02 0.00 -0.14 0.00 2.00 0.00 0.00 58.73 60.61 2kay h TYR 19 Cb 0.93 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.66 2kay h TYR 19 CO 0.08 0.17 -0.43 0.66 -0.00 0.00 0.00 178.16 178.64 2kay h SER 20 N 0.00 0.67 0.88 3.88 4.64 -0.52 -3.04 113.55 120.07 2kay h SER 20 Ca -0.00 -0.31 0.00 0.00 -0.47 0.00 0.00 61.79 61.01 2kay h SER 20 Cb 0.65 -0.19 0.00 0.00 -0.31 0.00 0.00 62.40 62.55 2kay h SER 20 CO 0.02 1.01 0.00 1.23 -0.87 0.00 0.00 176.83 178.23 2kay h GLY 21 N 1.01 0.00 -7.37 -0.77 0.00 -0.87 -3.35 103.07 91.71 2kay h GLY 21 Ca 0.04 0.00 -0.23 0.00 0.00 0.00 0.00 47.33 47.14 2kay h GLY 21 CO 0.09 0.00 0.66 0.50 0.00 0.00 0.00 176.54 177.79 2kay s ARG 22 N -3.33 2.08 0.36 4.80 1.81 -0.94 -4.88 118.95 118.86 2kay s ARG 22 Ca 0.05 0.44 0.00 0.00 -1.72 0.00 0.00 55.73 54.49 2kay s ARG 22 Cb 0.10 -4.78 0.00 0.00 -0.45 0.00 0.00 34.95 29.81 2kay s ARG 22 CO 0.44 -3.74 0.00 0.39 -0.68 0.00 0.00 175.30 171.71 2kay n GLU 23 N 8.91 -2.91 0.00 3.54 4.71 -1.26 -4.81 120.64 128.81 2kay n GLU 23 Ca 0.40 1.97 0.00 0.00 -0.01 0.00 0.00 57.16 59.52 2kay n GLU 23 Cb 0.47 -3.54 0.00 0.00 -1.01 0.00 0.00 31.44 27.37 2kay n GLU 23 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 2kay n GLY 24 N -4.22 2.52 3.66 0.62 0.00 -1.26 -4.21 105.19 102.29 2kay n GLY 24 Ca 0.00 -0.46 -0.46 0.00 0.00 0.00 0.00 46.02 45.10 2kay n GLY 24 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2kay n SER 25 N 1.39 2.73 -0.78 1.61 2.88 -1.26 -4.91 113.62 115.28 2kay n SER 25 Ca 0.00 1.12 0.03 0.00 -1.33 0.00 0.00 58.87 58.68 2kay n SER 25 Cb 0.00 -1.40 0.12 0.00 -0.75 0.00 0.00 64.21 62.18 2kay n SER 25 CO 0.00 0.00 0.00 2.29 -1.23 0.00 0.00 175.04 176.10 2kay n LYS 26 N 2.63 2.02 0.00 -1.46 2.85 -1.26 -4.14 118.16 118.80 2kay n LYS 26 Ca 0.15 -0.95 0.00 0.00 -1.05 0.00 0.00 58.31 56.45 2kay n LYS 26 Cb 0.29 -1.57 0.00 0.00 -0.65 0.00 0.00 35.03 33.10 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 0.20 1.60 -4.96 -5.58 4.77 -1.26 -4.38 117.00 107.40 2kay n LEU 27 Ca 0.09 0.00 -0.20 0.00 -0.03 0.00 0.00 56.01 55.86 2kay n LEU 27 Cb 0.44 0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.51 2kay n LEU 27 CO 0.09 0.27 -0.02 0.42 -1.33 0.00 0.00 177.39 176.82 2kay s THR 28 N -1.56 4.61 -0.69 -5.08 -4.23 -1.26 -4.81 115.64 102.63 2kay s THR 28 Ca 0.00 -1.06 -0.21 0.00 -1.18 0.00 0.00 61.69 59.24 2kay s THR 28 Cb 0.00 -3.60 0.09 0.00 1.34 0.00 0.00 72.50 70.33 2kay s THR 28 CO 0.00 -0.26 0.91 -0.76 -0.54 0.00 0.00 174.62 173.98 2kay s LEU 29 N -4.04 4.83 1.04 4.79 1.43 -1.25 -4.54 118.68 120.95 2kay s LEU 29 Ca 0.39 -1.33 -0.12 0.00 -1.03 0.00 0.00 54.13 52.04 2kay s LEU 29 Cb -0.09 -2.38 0.22 0.00 0.03 0.00 0.00 46.19 43.97 2kay s LEU 29 CO 0.29 -1.27 1.07 -0.55 0.23 0.00 0.00 176.35 176.12 2kay s SER 30 N 3.64 2.00 0.35 2.29 0.15 -1.26 -1.75 113.70 119.12 2kay s SER 30 Ca 0.21 1.67 0.17 0.00 0.70 0.00 0.00 55.95 58.69 2kay s SER 30 Cb -0.17 -2.32 1.21 0.00 -1.71 0.00 0.00 66.02 63.02 2kay s SER 30 CO 0.05 -3.59 1.61 -0.09 1.20 0.00 0.00 173.24 172.42 2kay h ARG 31 N -2.20 0.10 0.17 5.44 1.12 -1.77 0.21 114.38 117.44 2kay h ARG 31 Ca -0.54 -0.01 -0.29 0.00 -1.11 0.00 0.00 59.98 58.03 2kay h ARG 31 Cb 1.31 -0.02 0.02 0.00 -0.01 0.00 0.00 29.97 31.26 2kay h ARG 31 CO 0.49 0.07 -1.31 -0.22 -3.11 0.00 0.00 179.97 175.89 2kay h LYS 32 N 0.11 0.39 -0.14 0.20 3.11 -1.90 -3.31 116.57 115.01 2kay h LYS 32 Ca 0.79 -0.64 -0.02 0.00 -2.81 0.00 0.00 60.65 57.97 2kay h LYS 32 Cb 1.97 0.23 -0.01 0.00 -1.00 0.00 0.00 32.23 33.43 2kay h LYS 32 CO -0.73 1.30 0.00 0.93 -2.81 0.00 0.00 179.45 178.14 2kay h GLU 33 N 0.12 0.25 -0.27 1.90 5.08 -0.93 -1.90 114.58 118.82 2kay h GLU 33 Ca -0.18 -0.08 0.06 0.00 -1.00 0.00 0.00 59.36 58.16 2kay h GLU 33 Cb 2.02 -0.02 -0.06 0.00 0.50 0.00 0.00 28.75 31.19 2kay h GLU 33 CO 0.23 0.48 -0.09 1.25 -1.00 0.00 0.00 179.01 179.87 2kay h LEU 34 N -0.01 -0.33 -0.59 1.33 5.85 -1.56 -1.58 115.31 118.42 2kay h LEU 34 Ca 0.04 0.09 0.04 0.00 0.84 0.00 0.00 57.88 58.90 2kay h LEU 34 Cb 0.36 0.20 -0.05 0.00 0.37 0.00 0.00 40.66 41.55 2kay h LEU 34 CO 0.01 -0.12 0.33 0.50 -0.34 0.00 0.00 178.44 178.81 2kay h LYS 35 N -0.04 0.61 -0.91 1.25 3.64 -1.62 -0.14 116.57 119.36 2kay h LYS 35 Ca 0.14 -0.04 0.05 0.00 -1.27 0.00 0.00 60.65 59.53 2kay h LYS 35 Cb 0.25 -0.14 -0.05 0.00 -0.41 0.00 0.00 32.23 31.88 2kay h LYS 35 CO -0.30 0.40 0.59 1.49 -2.27 0.00 0.00 179.45 179.36 2kay h GLU 36 N 0.63 1.07 0.45 1.90 4.81 -0.67 -1.68 114.58 121.09 2kay h GLU 36 Ca 0.26 -0.06 -0.02 0.00 -0.13 0.00 0.00 59.36 59.40 2kay h GLU 36 Cb 0.12 -0.24 0.00 0.00 0.63 0.00 0.00 28.75 29.26 2kay h GLU 36 CO -0.15 0.71 -0.22 1.25 -0.73 0.00 0.00 179.01 179.87 2kay h LEU 37 N 1.10 -0.51 -0.14 1.64 7.12 -0.80 -3.11 115.31 120.61 2kay h LEU 37 Ca 0.37 -0.08 0.02 0.00 0.13 0.00 0.00 57.88 58.32 2kay h LEU 37 Cb 0.08 0.13 -0.02 0.00 -0.53 0.00 0.00 40.66 40.32 2kay h LEU 37 CO -0.12 -0.10 0.02 0.40 -0.13 0.00 0.00 178.44 178.51 2kay h ILE 38 N -1.04 0.93 0.00 4.05 2.04 -1.00 0.42 117.51 122.91 2kay h ILE 38 Ca -0.06 -0.03 0.00 0.00 1.00 0.00 0.00 64.86 65.77 2kay h ILE 38 Cb 0.56 0.84 0.00 0.00 -0.74 0.00 0.00 36.82 37.48 2kay h ILE 38 CO 0.10 0.01 0.00 1.17 0.00 0.00 0.00 178.15 179.44 2kay n LYS 39 N -5.09 0.11 -0.07 2.37 0.00 -0.64 -0.05 118.16 114.80 2kay n LYS 39 Ca -0.04 0.15 -0.19 0.00 0.00 0.00 0.00 58.31 58.24 2kay n LYS 39 Cb 0.07 -1.50 -0.13 0.00 0.00 0.00 0.00 35.03 33.47 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 -1.41 0.70 0.08 1.64 5.02 -0.82 -3.95 118.16 119.42 2kay n LYS 40 Ca 0.06 0.20 -0.04 0.00 -2.02 0.00 0.00 58.31 56.51 2kay n LYS 40 Cb 0.19 -1.61 -0.02 0.00 -0.02 0.00 0.00 35.03 33.57 2kay n LYS 40 CO 0.00 0.00 0.00 1.49 -0.52 0.00 0.00 177.40 178.37 2kay h GLU 41 N 0.03 -0.24 -4.39 1.97 4.81 -0.47 -3.30 114.58 112.99 2kay h GLU 41 Ca -0.50 0.02 -0.71 0.00 -0.13 0.00 0.00 59.36 58.03 2kay h GLU 41 Cb 1.98 0.06 -0.08 0.00 0.63 0.00 0.00 28.75 31.34 2kay h GLU 41 CO 0.00 -0.16 2.61 1.28 -0.73 0.00 0.00 179.01 182.01 2kay n LEU 42 N -3.57 6.28 0.00 1.64 7.99 0.93 -4.80 117.00 125.47 2kay n LEU 42 Ca -0.03 -4.20 0.01 0.00 -0.01 0.00 0.00 56.01 51.78 2kay n LEU 42 Cb 0.10 -1.65 0.06 0.00 -0.11 0.00 0.00 43.42 41.83 2kay n LEU 42 CO 0.08 0.91 0.22 0.00 -1.51 0.00 0.00 177.39 177.09 2kay n LEU 44 N -0.62 -0.77 0.18 0.00 4.32 -1.26 -4.96 117.00 113.88 2kay n LEU 44 Ca 0.02 0.42 0.12 0.00 -0.02 0.00 0.00 56.01 56.55 2kay n LEU 44 Cb 0.01 -1.13 0.13 0.00 -1.62 0.00 0.00 43.42 40.81 2kay n LEU 44 CO 0.01 -3.82 0.58 1.23 -1.22 0.00 0.00 177.39 174.17 2kay h GLY 45 N -0.96 0.00 2.00 -0.72 0.00 -2.00 -3.21 103.07 98.17 2kay h GLY 45 Ca -0.44 0.00 -0.09 0.00 0.00 0.00 0.00 47.33 46.79 2kay h GLY 45 CO 0.36 0.00 -0.45 0.83 0.00 0.00 0.00 176.54 177.28 2kay h GLU 46 N 0.00 0.00 -5.83 4.80 3.07 -1.96 -3.39 114.58 111.27 2kay h GLU 46 Ca 0.00 0.00 -0.50 0.00 -0.50 0.00 0.00 59.36 58.36 2kay h GLU 46 Cb 0.98 0.00 -0.07 0.00 -0.84 0.00 0.00 28.75 28.82 2kay h GLU 46 CO 0.00 0.45 1.44 -1.64 -1.40 0.00 0.00 179.01 177.85 2kay s MET 47 N -3.94 3.25 0.42 2.33 -1.94 -1.22 -4.73 119.30 113.48 2kay s MET 47 Ca -0.02 -1.18 0.07 0.00 -1.71 0.00 0.00 55.69 52.85 2kay s MET 47 Cb 0.13 -5.32 -0.04 0.00 2.01 0.00 0.00 34.83 31.62 2kay s MET 47 CO 0.73 -2.84 0.25 0.15 -0.01 0.00 0.00 175.02 173.31 2kay s LYS 48 N 5.52 2.32 0.24 2.03 -0.14 -1.26 -4.90 119.74 123.54 2kay s LYS 48 Ca 0.58 -1.77 -0.06 0.00 -1.36 0.00 0.00 55.97 53.36 2kay s LYS 48 Cb -0.01 -2.11 0.32 0.00 -1.68 0.00 0.00 37.83 34.36 2kay s LYS 48 CO 0.02 -0.18 1.84 0.93 -0.76 0.00 0.00 175.35 177.20 2kay h GLU 49 N 1.25 0.89 0.00 1.68 4.39 -1.98 0.89 114.58 121.70 2kay h GLU 49 Ca -0.42 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.23 2kay h GLU 49 Cb 1.26 -0.20 0.00 0.00 -0.10 0.00 0.00 28.75 29.71 2kay h GLU 49 CO 0.65 0.59 0.00 0.45 -1.16 0.00 0.00 179.01 179.54 2kay n SER 50 N -4.65 0.00 -0.12 1.42 2.88 -1.26 -1.48 113.62 110.41 2kay n SER 50 Ca 0.12 -0.11 -0.16 0.00 -1.33 0.00 0.00 58.87 57.39 2kay n SER 50 Cb 0.18 -0.21 -0.11 0.00 -0.75 0.00 0.00 64.21 63.32 2kay n SER 50 CO 0.00 0.00 0.00 -1.20 -1.23 0.00 0.00 175.04 172.61 2kay n SER 51 N -1.21 1.98 0.00 -3.46 7.64 0.15 -4.56 113.62 114.15 2kay n SER 51 Ca 0.09 -0.12 -0.10 0.00 1.01 0.00 0.00 58.87 59.76 2kay n SER 51 Cb 0.11 -0.25 0.05 0.00 -1.01 0.00 0.00 64.21 63.11 2kay n SER 51 CO 0.00 0.00 0.00 0.40 -3.01 0.00 0.00 175.04 172.43 2kay h ILE 52 N 0.00 1.32 -0.23 0.44 1.08 -0.97 -3.02 117.51 116.12 2kay h ILE 52 Ca -0.53 -1.81 -0.08 0.00 -0.39 0.00 0.00 64.86 62.05 2kay h ILE 52 Cb 1.86 1.78 -0.01 0.00 -3.07 0.00 0.00 36.82 37.38 2kay h ILE 52 CO -0.07 0.56 -0.21 -0.78 -0.69 0.00 0.00 178.15 176.96 2kay h ASP 53 N 0.43 0.42 0.57 1.72 3.58 -1.51 -1.08 116.42 120.54 2kay h ASP 53 Ca 0.01 -0.13 -0.28 0.00 0.42 0.00 0.00 57.03 57.05 2kay h ASP 53 Cb 1.10 -0.11 -0.01 0.00 1.72 0.00 0.00 39.33 42.03 2kay h ASP 53 CO 0.10 0.64 -1.42 -0.78 -2.88 0.00 0.00 179.24 174.90 2kay h ASP 54 N 0.38 0.30 -0.20 2.28 3.58 -1.80 -2.32 116.42 118.63 2kay h ASP 54 Ca 0.06 -0.39 0.05 0.00 0.42 0.00 0.00 57.03 57.17 2kay h ASP 54 Cb 0.59 -0.10 -0.05 0.00 1.72 0.00 0.00 39.33 41.49 2kay h ASP 54 CO 0.04 1.32 -0.11 0.25 -2.88 0.00 0.00 179.24 177.86 2kay h LEU 55 N 0.05 -0.37 -0.95 2.28 6.46 -1.46 0.24 115.31 121.57 2kay h LEU 55 Ca -0.19 0.09 0.00 0.00 -0.12 0.00 0.00 57.88 57.65 2kay h LEU 55 Cb 1.97 0.20 -0.05 0.00 -0.73 0.00 0.00 40.66 42.05 2kay h LEU 55 CO 0.15 -0.15 0.61 -0.03 -0.62 0.00 0.00 178.44 178.41 2kay h MET 56 N -0.10 1.26 -0.59 1.25 4.05 -1.28 -1.90 114.93 117.63 2kay h MET 56 Ca 0.11 -0.09 0.04 0.00 -0.28 0.00 0.00 59.70 59.48 2kay h MET 56 Cb 0.26 -0.28 -0.03 0.00 -0.80 0.00 0.00 31.60 30.76 2kay h MET 56 CO -0.26 0.85 0.39 -0.22 0.23 0.00 0.00 176.91 177.90 2kay h LYS 57 N 1.29 0.65 0.00 0.39 3.64 -0.75 -2.22 116.57 119.57 2kay h LYS 57 Ca 0.34 -0.04 -0.07 0.00 -1.27 0.00 0.00 60.65 59.62 2kay h LYS 57 Cb -0.11 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 31.55 2kay h LYS 57 CO -0.07 0.43 -0.36 0.77 -2.27 0.00 0.00 179.45 177.95 2kay h SER 58 N 0.67 0.00 0.13 4.20 0.02 -0.61 -3.36 113.55 114.60 2kay h SER 58 Ca 0.24 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 61.18 2kay h SER 58 Cb 0.11 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.65 2kay h SER 58 CO -0.07 0.32 -0.06 -0.07 -1.14 0.00 0.00 176.83 175.81 2kay h LEU 59 N 0.00 -0.15 -9.82 5.07 3.38 -0.72 -3.47 115.31 109.59 2kay h LEU 59 Ca -0.01 -0.40 -0.54 0.00 0.09 0.00 0.00 57.88 57.02 2kay h LEU 59 Cb 1.25 0.04 -0.04 0.00 0.09 0.00 0.00 40.66 42.00 2kay h LEU 59 CO 0.04 0.44 0.01 -0.62 0.09 0.00 0.00 178.44 178.40 2kay s ASP 60 N -5.56 6.97 0.00 -0.43 2.15 -1.14 -4.76 116.67 113.91 2kay s ASP 60 Ca -0.13 1.26 0.05 0.00 0.43 0.00 0.00 52.55 54.16 2kay s ASP 60 Cb 0.00 -2.36 0.11 0.00 -0.30 0.00 0.00 42.92 40.37 2kay s ASP 60 CO 0.48 0.10 0.98 0.29 -0.17 0.00 0.00 175.17 176.85 2kay n LYS 61 N 0.91 1.99 -0.00 4.34 4.01 -1.26 -4.75 118.16 123.40 2kay n LYS 61 Ca -0.05 -1.47 0.00 0.00 -0.51 0.00 0.00 58.31 56.28 2kay n LYS 61 Cb 0.51 -1.11 -0.01 0.00 -0.51 0.00 0.00 35.03 33.91 2kay n LYS 61 CO 0.00 0.00 0.00 0.09 -1.11 0.00 0.00 177.40 176.38 2kay n ASN 62 N 0.05 4.70 -3.60 4.39 5.03 -1.26 -5.01 115.26 119.55 2kay n ASN 62 Ca 0.05 0.00 -0.25 0.00 0.87 0.00 0.00 54.58 55.25 2kay n ASN 62 Cb 0.27 0.88 0.07 0.00 -1.02 0.00 0.00 39.78 39.97 2kay n ASN 62 CO 0.00 0.00 0.00 -1.20 -1.83 0.00 0.00 177.26 174.23 2kay n SER 63 N -1.72 -6.11 0.05 6.41 7.64 -1.26 -4.97 113.62 113.66 2kay n SER 63 Ca -0.01 -0.56 -0.00 0.00 1.01 0.00 0.00 58.87 59.31 2kay n SER 63 Cb 0.21 -4.82 -0.07 0.00 -1.01 0.00 0.00 64.21 58.52 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 -2.49 0.00 0.00 6.43 3.04 -1.96 -3.48 116.42 117.96 2kay h ASP 64 Ca -0.57 0.00 0.00 0.00 -3.24 0.00 0.00 57.03 53.22 2kay h ASP 64 Cb 1.37 0.00 0.00 0.00 -1.04 0.00 0.00 39.33 39.66 2kay h ASP 64 CO 0.58 0.60 0.00 0.00 -2.04 0.00 0.00 179.24 178.38 2kay n GLN 65 N -2.98 -0.20 -4.17 4.15 6.02 -1.26 -5.03 117.38 113.90 2kay n GLN 65 Ca -0.07 0.05 -0.34 0.00 -0.01 0.00 0.00 57.00 56.63 2kay n GLN 65 Cb 0.83 -3.18 -0.15 0.00 1.02 0.00 0.00 30.24 28.76 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 -0.33 3.18 -0.56 -1.09 0.41 -1.26 -1.79 118.70 117.26 2kay s GLU 66 Ca 0.00 -0.74 -0.28 0.00 -0.41 0.00 0.00 54.97 53.54 2kay s GLU 66 Cb 0.00 -2.72 0.02 0.00 -1.78 0.00 0.00 34.13 29.65 2kay s GLU 66 CO 0.00 -0.14 1.26 0.42 -0.49 0.00 0.00 175.26 176.31 2kay s ILE 67 N 1.21 3.97 0.59 -1.63 -1.09 -0.71 -4.94 121.20 118.58 2kay s ILE 67 Ca 0.02 0.87 -0.20 0.00 -2.23 0.00 0.00 60.65 59.12 2kay s ILE 67 Cb -0.14 -4.62 -0.04 0.00 -1.58 0.00 0.00 42.46 36.08 2kay s ILE 67 CO -0.06 -1.24 1.25 0.47 -1.23 0.00 0.00 174.94 174.13 2kay n ASP 68 N 8.69 2.08 -0.14 3.58 9.92 -1.26 -3.74 116.55 135.68 2kay n ASP 68 Ca 0.10 0.90 0.08 0.00 -0.53 0.00 0.00 54.79 55.34 2kay n ASP 68 Cb 0.49 -1.53 0.40 0.00 -0.64 0.00 0.00 41.12 39.84 2kay n ASP 68 CO 0.00 0.00 0.00 0.15 0.13 0.00 0.00 177.20 177.48 2kay h PHE 69 N 0.97 0.65 -0.79 1.24 3.04 -1.94 0.15 116.94 120.25 2kay h PHE 69 Ca -0.50 0.02 0.16 0.00 3.98 0.00 0.00 57.97 61.63 2kay h PHE 69 Cb 1.33 -0.21 -0.10 0.00 2.56 0.00 0.00 35.95 39.52 2kay h PHE 69 CO 0.42 0.34 0.31 0.87 -2.02 0.00 0.00 178.31 178.23 2kay h LYS 70 N 0.64 0.40 0.20 1.11 1.57 -2.02 -2.86 116.57 115.62 2kay h LYS 70 Ca 0.29 -0.02 -0.30 0.00 -1.87 0.00 0.00 60.65 58.75 2kay h LYS 70 Cb 0.33 -0.09 0.03 0.00 0.08 0.00 0.00 32.23 32.58 2kay h LYS 70 CO -0.09 0.27 -1.29 0.93 -0.57 0.00 0.00 179.45 178.69 2kay h GLU 71 N 0.42 0.52 -0.15 3.15 5.08 -1.11 -3.32 114.58 119.17 2kay h GLU 71 Ca 0.45 -0.83 0.04 0.00 -1.00 0.00 0.00 59.36 58.02 2kay h GLU 71 Cb 0.73 0.30 -0.01 0.00 0.50 0.00 0.00 28.75 30.27 2kay h GLU 71 CO -0.45 1.39 0.12 -0.92 -1.00 0.00 0.00 179.01 178.16 2kay h TYR 72 N 0.08 0.00 -0.78 4.33 3.20 -0.84 0.12 116.97 123.07 2kay h TYR 72 Ca -0.22 0.00 0.18 0.00 3.14 0.00 0.00 58.73 61.83 2kay h TYR 72 Cb 2.00 0.00 -0.05 0.00 1.54 0.00 0.00 36.73 40.22 2kay h TYR 72 CO 0.14 0.00 0.53 0.66 -1.64 0.00 0.00 178.16 177.85 2kay h SER 73 N 0.00 0.28 -0.47 -2.11 4.64 -1.61 -2.52 113.55 111.77 2kay h SER 73 Ca 0.07 0.02 -0.10 0.00 -0.47 0.00 0.00 61.79 61.32 2kay h SER 73 Cb 0.32 -0.03 -0.01 0.00 -0.31 0.00 0.00 62.40 62.36 2kay h SER 73 CO -0.00 0.13 -0.09 0.58 -0.87 0.00 0.00 176.83 176.59 2kay h VAL 74 N 0.30 1.27 0.34 0.95 2.07 -0.97 -0.02 116.25 120.18 2kay h VAL 74 Ca 0.39 -1.20 -0.00 0.00 0.82 0.00 0.00 66.70 66.71 2kay h VAL 74 Cb 1.07 1.09 -0.03 0.00 -1.52 0.00 0.00 31.29 31.90 2kay h VAL 74 CO -0.10 0.41 -0.38 0.15 0.02 0.00 0.00 177.57 177.67 2kay h PHE 75 N 0.72 -1.04 -0.39 1.57 3.57 -1.56 -1.95 116.94 117.86 2kay h PHE 75 Ca 0.12 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.63 2kay h PHE 75 Cb 0.63 0.41 -0.02 0.00 2.79 0.00 0.00 35.95 39.76 2kay h PHE 75 CO 0.05 -0.52 0.24 -0.07 -2.23 0.00 0.00 178.31 175.77 2kay h LEU 76 N -0.76 0.45 -0.20 0.59 3.38 -1.30 -2.75 115.31 114.72 2kay h LEU 76 Ca -0.02 -0.02 -0.10 0.00 0.09 0.00 0.00 57.88 57.84 2kay h LEU 76 Cb 0.69 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 41.33 2kay h LEU 76 CO -0.09 0.34 -0.25 0.74 0.09 0.00 0.00 178.44 179.27 2kay h THR 77 N 0.53 1.33 -0.93 0.22 2.02 -0.82 -0.29 112.91 114.98 2kay h THR 77 Ca 0.14 -1.44 0.10 0.00 0.77 0.00 0.00 66.41 65.97 2kay h THR 77 Cb -0.03 1.80 -0.08 0.00 -1.74 0.00 0.00 68.15 68.11 2kay h THR 77 CO -0.03 0.44 0.57 0.24 0.37 0.00 0.00 175.52 177.11 2kay h MET 78 N 0.19 0.93 -0.14 6.66 2.86 -1.13 -1.21 114.93 123.09 2kay h MET 78 Ca 0.03 -0.06 -0.19 0.00 -2.06 0.00 0.00 59.70 57.42 2kay h MET 78 Cb 0.82 -0.21 0.01 0.00 0.06 0.00 0.00 31.60 32.27 2kay h MET 78 CO 0.06 0.62 -0.65 -0.07 1.06 0.00 0.00 176.91 177.93 2kay h LEU 79 N 0.96 0.82 -1.09 1.22 3.38 -1.31 -1.06 115.31 118.22 2kay h LEU 79 Ca 0.44 -0.63 -0.09 0.00 0.09 0.00 0.00 57.88 57.69 2kay h LEU 79 Cb 0.35 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.85 2kay h LEU 79 CO -0.23 1.31 -0.35 0.00 0.09 0.00 0.00 178.44 179.26 2kay h MET 81 N 0.16 0.68 -0.42 0.00 2.86 -1.22 -3.10 114.93 113.89 2kay h MET 81 Ca 0.02 -0.45 -0.08 0.00 -2.06 0.00 0.00 59.70 57.13 2kay h MET 81 Cb 0.70 0.06 -0.02 0.00 0.06 0.00 0.00 31.60 32.40 2kay h MET 81 CO 0.05 1.07 -0.08 0.00 1.06 0.00 0.00 176.91 179.01 2kay h ALA 82 N 0.84 1.08 0.00 6.32 0.00 -0.78 -1.80 119.26 124.91 2kay h ALA 82 Ca 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.62 2kay h ALA 82 Cb 1.15 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.77 2kay h ALA 82 CO 0.12 0.57 0.00 1.88 0.00 0.00 0.00 179.25 181.82 2kay h TYR 83 N 0.67 0.00 -0.08 0.00 -1.99 -1.27 -2.99 116.97 111.30 2kay h TYR 83 Ca 0.12 0.00 -0.24 0.00 2.00 0.00 0.00 58.73 60.61 2kay h TYR 83 Cb 0.53 0.00 0.01 0.00 2.00 0.00 0.00 36.73 39.27 2kay h TYR 83 CO 0.03 0.00 -0.90 -0.97 -0.00 0.00 0.00 178.16 176.31 2kay h ASN 84 N 0.00 0.93 -0.17 3.88 -0.00 -1.24 -2.22 115.58 116.76 2kay h ASN 84 Ca 0.00 -0.67 0.02 0.00 -0.00 0.00 0.00 56.30 55.65 2kay h ASN 84 Cb 0.31 -0.28 -0.02 0.00 -0.00 0.00 0.00 38.32 38.33 2kay h ASN 84 CO 0.00 1.47 0.05 -0.78 -0.00 0.00 0.00 177.43 178.17 2kay h ASP 85 N 0.47 0.05 -0.64 1.15 1.82 -1.50 -2.71 116.42 115.06 2kay h ASP 85 Ca -0.09 0.02 0.12 0.00 -0.39 0.00 0.00 57.03 56.69 2kay h ASP 85 Cb 1.54 0.02 -0.09 0.00 0.68 0.00 0.00 39.33 41.48 2kay h ASP 85 CO 0.18 0.05 0.18 0.15 -1.61 0.00 0.00 179.24 178.19 2kay h PHE 86 N 0.13 0.29 0.00 0.28 3.04 -1.56 -1.32 116.94 117.80 2kay h PHE 86 Ca 0.07 0.04 -0.02 0.00 3.98 0.00 0.00 57.97 62.04 2kay h PHE 86 Cb 0.05 -0.03 -0.00 0.00 2.56 0.00 0.00 35.95 38.52 2kay h PHE 86 CO -0.12 0.00 -0.10 0.35 -2.02 0.00 0.00 178.31 176.42 2kay h PHE 87 N 0.32 0.00 0.00 0.41 3.57 -1.13 -1.18 116.94 118.93 2kay h PHE 87 Ca 0.34 0.00 -0.13 0.00 3.53 0.00 0.00 57.97 61.71 2kay h PHE 87 Cb 0.50 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 39.22 2kay h PHE 87 CO -0.22 0.10 -1.05 -0.07 -2.23 0.00 0.00 178.31 174.85 2kay h LEU 88 N 0.00 0.00 0.00 0.59 3.38 -0.97 -3.27 115.31 115.04 2kay h LEU 88 Ca -0.00 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 2kay h LEU 88 Cb 0.43 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.18 2kay h LEU 88 CO 0.01 0.50 -0.98 -0.33 0.09 0.00 0.00 178.44 177.73 2kay h GLU 89 N 0.00 0.00 0.12 1.13 4.39 -0.63 -3.32 114.58 116.27 2kay h GLU 89 Ca -0.09 0.00 -0.27 0.00 0.34 0.00 0.00 59.36 59.34 2kay h GLU 89 Cb 1.46 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.12 2kay h GLU 89 CO 0.05 0.04 -1.21 -0.44 -1.16 0.00 0.00 179.01 176.29 2kay h ASP 90 N 0.00 0.43 -1.31 1.42 3.32 -1.42 -3.41 116.42 115.46 2kay h ASP 90 Ca -0.02 -0.45 -0.75 0.00 0.02 0.00 0.00 57.03 55.83 2kay h ASP 90 Cb 1.08 -0.14 -0.14 0.00 0.22 0.00 0.00 39.33 40.35 2kay h ASP 90 CO 0.01 1.34 2.23 0.59 -1.72 0.00 0.00 179.24 181.68 2kay n ASN 91 N -3.55 7.91 -0.23 6.45 5.03 -1.23 -5.12 115.26 124.52 2kay n ASN 91 Ca -0.08 -3.22 0.15 0.00 0.87 0.00 0.00 54.58 52.30 2kay n ASN 91 Cb 1.00 -1.34 0.74 0.00 -1.02 0.00 0.00 39.78 39.17 2kay n ASN 91 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72