#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 -3.70 2.12 4.71 -1.26 -5.12 120.64 117.39 2kay n GLU 2 Ca 0.00 0.00 -0.11 0.00 -0.01 0.00 0.00 57.16 57.04 2kay n GLU 2 Cb 0.00 -0.09 -0.06 0.00 -1.01 0.00 0.00 31.44 30.28 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 -1.22 0.08 0.14 2.62 -4.23 -1.26 -5.04 115.64 106.74 2kay s THR 3 Ca 0.00 -0.66 0.19 0.00 -1.18 0.00 0.00 61.69 60.03 2kay s THR 3 Cb 0.00 -1.10 0.13 0.00 1.34 0.00 0.00 72.50 72.87 2kay s THR 3 CO 0.00 -0.37 1.71 1.55 -0.54 0.00 0.00 174.62 176.98 2kay h PRO 4 N 2.75 0.00 -0.25 3.99 0.13 -2.01 -3.35 132.00 133.25 2kay h PRO 4 Ca -0.33 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.79 2kay h PRO 4 Cb 1.22 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.34 2kay h PRO 4 CO 0.47 0.38 0.11 1.25 -0.23 0.00 0.00 178.00 179.99 2kay h LEU 5 N 0.00 0.33 -1.47 1.56 6.46 -2.01 -2.74 115.31 117.45 2kay h LEU 5 Ca -0.00 -0.14 -0.01 0.00 -0.12 0.00 0.00 57.88 57.61 2kay h LEU 5 Cb 0.93 -0.09 -0.02 0.00 -0.73 0.00 0.00 40.66 40.75 2kay h LEU 5 CO 0.05 0.38 0.26 -0.08 -0.62 0.00 0.00 178.44 178.42 2kay h GLU 6 N 0.27 0.61 -0.15 1.25 4.22 -1.99 -1.27 114.58 117.53 2kay h GLU 6 Ca 0.09 -0.05 0.04 0.00 0.08 0.00 0.00 59.36 59.51 2kay h GLU 6 Cb 0.14 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.25 2kay h GLU 6 CO -0.01 0.45 0.12 0.87 -2.18 0.00 0.00 179.01 178.25 2kay h LYS 7 N 0.62 0.00 -0.11 1.92 1.79 -1.63 0.34 116.57 119.50 2kay h LYS 7 Ca 0.16 0.00 -0.24 0.00 -2.18 0.00 0.00 60.65 58.40 2kay h LYS 7 Cb 0.01 0.00 0.01 0.00 -1.58 0.00 0.00 32.23 30.67 2kay h LYS 7 CO -0.03 0.00 -0.86 0.00 -1.08 0.00 0.00 179.45 177.48 2kay h ALA 8 N 1.91 0.26 -0.31 3.86 0.00 -1.21 -1.64 119.26 122.13 2kay h ALA 8 Ca 0.07 -0.63 0.00 0.00 0.00 0.00 0.00 54.91 54.35 2kay h ALA 8 Cb 0.30 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.08 2kay h ALA 8 CO -0.00 0.69 0.20 -0.07 0.00 0.00 0.00 179.25 180.07 2kay h LEU 9 N 0.50 0.34 -0.05 0.00 3.38 -0.94 0.14 115.31 118.68 2kay h LEU 9 Ca -0.08 -0.01 0.04 0.00 0.09 0.00 0.00 57.88 57.93 2kay h LEU 9 Cb 1.49 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 42.11 2kay h LEU 9 CO 0.17 0.25 -0.29 0.74 0.09 0.00 0.00 178.44 179.41 2kay h THR 10 N 0.41 0.35 0.00 0.22 2.02 -1.04 0.01 112.91 114.89 2kay h THR 10 Ca 0.11 0.00 -0.06 0.00 0.77 0.00 0.00 66.41 67.23 2kay h THR 10 Cb -0.04 0.35 -0.01 0.00 -1.74 0.00 0.00 68.15 66.71 2kay h THR 10 CO -0.03 0.00 -0.29 0.00 0.37 0.00 0.00 175.52 175.57 2kay h THR 11 N -0.40 1.06 -0.07 3.16 1.03 -1.11 -2.65 112.91 113.92 2kay h THR 11 Ca 0.08 -1.05 -0.02 0.00 -0.01 0.00 0.00 66.41 65.40 2kay h THR 11 Cb 0.51 1.59 -0.00 0.00 -1.07 0.00 0.00 68.15 69.18 2kay h THR 11 CO -0.28 0.28 -0.05 0.24 -0.01 0.00 0.00 175.52 175.71 2kay h MET 12 N 0.00 0.15 0.00 0.00 2.07 -0.52 -1.66 114.93 114.98 2kay h MET 12 Ca -0.00 -0.07 -0.02 0.00 -2.07 0.00 0.00 59.70 57.54 2kay h MET 12 Cb 0.57 -0.00 -0.00 0.00 -1.87 0.00 0.00 31.60 30.29 2kay h MET 12 CO 0.04 0.56 -0.08 -0.24 1.07 0.00 0.00 176.91 178.25 2kay h VAL 13 N -0.25 0.51 0.10 -2.22 3.04 -0.92 -0.04 116.25 116.47 2kay h VAL 13 Ca 0.01 -0.39 -0.00 0.00 -1.01 0.00 0.00 66.70 65.31 2kay h VAL 13 Cb 0.52 1.26 0.00 0.00 -2.01 0.00 0.00 31.29 31.06 2kay h VAL 13 CO 0.01 0.08 -0.05 0.74 -1.01 0.00 0.00 177.57 177.35 2kay h THR 14 N 0.00 1.08 -0.39 3.17 2.02 -1.32 -0.27 112.91 117.20 2kay h THR 14 Ca -0.00 -1.34 -0.05 0.00 0.77 0.00 0.00 66.41 65.79 2kay h THR 14 Cb 0.25 1.85 -0.02 0.00 -1.74 0.00 0.00 68.15 68.49 2kay h THR 14 CO 0.01 0.29 0.04 0.71 0.37 0.00 0.00 175.52 176.94 2kay h THR 15 N -0.82 1.20 0.66 3.16 1.35 -1.25 -1.94 112.91 115.27 2kay h THR 15 Ca -0.01 -0.77 -0.03 0.00 -0.55 0.00 0.00 66.41 65.05 2kay h THR 15 Cb 0.58 0.87 0.00 0.00 -1.73 0.00 0.00 68.15 67.87 2kay h THR 15 CO 0.02 0.27 -0.35 0.15 -0.25 0.00 0.00 175.52 175.36 2kay h PHE 16 N 0.57 -0.93 -0.05 4.73 3.04 -1.01 -1.00 116.94 122.29 2kay h PHE 16 Ca 0.12 -0.02 -0.10 0.00 3.98 0.00 0.00 57.97 61.96 2kay h PHE 16 Cb 0.31 0.32 -0.01 0.00 2.56 0.00 0.00 35.95 39.12 2kay h PHE 16 CO 0.01 -0.55 -0.43 1.25 -2.02 0.00 0.00 178.31 176.57 2kay h HIS 17 N -0.93 0.13 -0.18 0.41 2.76 -1.02 0.34 115.15 116.66 2kay h HIS 17 Ca -0.09 -0.04 0.02 0.00 -2.20 0.00 0.00 60.37 58.07 2kay h HIS 17 Cb 0.73 -0.03 -0.02 0.00 1.55 0.00 0.00 27.41 29.63 2kay h HIS 17 CO 0.02 0.53 0.02 -0.22 -1.30 0.00 0.00 177.93 176.98 2kay h LYS 18 N 0.09 0.09 0.00 5.26 3.64 -1.35 -0.91 116.57 123.39 2kay h LYS 18 Ca 0.01 -0.01 -0.23 0.00 -1.27 0.00 0.00 60.65 59.15 2kay h LYS 18 Cb 0.81 -0.02 -0.04 0.00 -0.41 0.00 0.00 32.23 32.57 2kay h LYS 18 CO 0.06 0.06 -1.24 1.88 -2.27 0.00 0.00 179.45 177.94 2kay h TYR 19 N 0.09 0.00 -0.03 1.91 0.05 -0.65 -3.11 116.97 115.24 2kay h TYR 19 Ca 0.08 0.00 -0.10 0.00 0.05 0.00 0.00 58.73 58.76 2kay h TYR 19 Cb 0.08 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 37.81 2kay h TYR 19 CO -0.15 0.96 -0.46 0.66 -1.05 0.00 0.00 178.16 178.12 2kay h SER 20 N 0.00 0.07 0.10 3.88 4.64 -0.39 -2.69 113.55 119.16 2kay h SER 20 Ca -0.11 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.18 2kay h SER 20 Cb 1.83 -0.02 0.00 0.00 -0.31 0.00 0.00 62.40 63.90 2kay h SER 20 CO 0.11 0.53 0.00 0.61 -0.87 0.00 0.00 176.83 177.20 2kay n GLY 21 N -0.15 -0.89 0.19 -0.77 0.00 -0.35 -3.83 105.19 99.40 2kay n GLY 21 Ca -0.02 -0.16 -0.15 0.00 0.00 0.00 0.00 46.02 45.69 2kay n GLY 21 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 2kay h ARG 22 N 0.00 0.63 -3.77 1.61 9.65 -1.40 -3.47 114.38 117.64 2kay h ARG 22 Ca 0.00 -0.45 -0.08 0.00 -1.10 0.00 0.00 59.98 58.34 2kay h ARG 22 Cb 0.05 0.07 -0.11 0.00 -1.39 0.00 0.00 29.97 28.59 2kay h ARG 22 CO 0.00 1.07 -0.23 -1.21 2.80 0.00 0.00 179.97 182.40 2kay s GLU 23 N -3.91 1.29 7.30 0.20 2.02 -1.26 -5.12 118.70 119.22 2kay s GLU 23 Ca -0.12 -1.16 0.00 0.00 0.02 0.00 0.00 54.97 53.71 2kay s GLU 23 Cb 0.07 0.42 0.00 0.00 0.10 0.00 0.00 34.13 34.72 2kay s GLU 23 CO 0.84 -0.50 0.00 0.41 0.02 0.00 0.00 175.26 176.03 2kay n GLY 24 N -0.28 3.43 3.76 -1.39 0.00 -1.26 -4.32 105.19 105.14 2kay n GLY 24 Ca -0.06 -0.17 -0.41 0.00 0.00 0.00 0.00 46.02 45.38 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 6.60 0.48 1.61 0.01 -1.26 -4.92 113.70 112.21 2kay s SER 25 Ca 0.00 2.80 0.25 0.00 1.31 0.00 0.00 55.95 60.30 2kay s SER 25 Cb 0.00 -2.65 1.18 0.00 0.21 0.00 0.00 66.02 64.76 2kay s SER 25 CO 0.00 -0.70 1.95 0.07 0.41 0.00 0.00 173.24 174.97 2kay h LYS 26 N 3.86 0.00 0.00 12.44 2.10 -1.75 -3.14 116.57 130.08 2kay h LYS 26 Ca -0.48 0.00 -0.08 0.00 -2.00 0.00 0.00 60.65 58.08 2kay h LYS 26 Cb 1.23 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.54 2kay h LYS 26 CO 0.70 0.19 -0.51 -0.07 -2.00 0.00 0.00 179.45 177.75 2kay h LEU 27 N 0.00 0.00 -9.34 7.07 3.38 -1.92 -2.82 115.31 111.69 2kay h LEU 27 Ca -0.00 0.00 -0.66 0.00 0.09 0.00 0.00 57.88 57.30 2kay h LEU 27 Cb 0.54 0.00 -0.14 0.00 0.09 0.00 0.00 40.66 41.14 2kay h LEU 27 CO 0.02 0.37 -0.67 0.42 0.09 0.00 0.00 178.44 178.68 2kay s THR 28 N -3.03 3.93 -1.01 0.22 -4.23 -1.19 -4.93 115.64 105.40 2kay s THR 28 Ca 0.04 -0.78 -0.10 0.00 -1.18 0.00 0.00 61.69 59.66 2kay s THR 28 Cb 0.07 -2.77 0.26 0.00 1.34 0.00 0.00 72.50 71.39 2kay s THR 28 CO 0.74 0.30 0.98 -1.48 -0.54 0.00 0.00 174.62 174.62 2kay s LEU 29 N -1.74 6.41 0.46 4.79 0.05 -1.24 -4.40 118.68 123.01 2kay s LEU 29 Ca 0.20 -3.32 -0.24 0.00 0.05 0.00 0.00 54.13 50.82 2kay s LEU 29 Cb -0.11 -2.19 -0.08 0.00 -2.05 0.00 0.00 46.19 41.76 2kay s LEU 29 CO 0.12 -0.37 1.32 -1.20 -0.55 0.00 0.00 176.35 175.67 2kay n SER 30 N 3.07 2.73 -0.35 1.48 7.64 -1.26 -4.13 113.62 122.80 2kay n SER 30 Ca 0.20 1.07 0.28 0.00 1.01 0.00 0.00 58.87 61.44 2kay n SER 30 Cb 0.41 -1.54 0.59 0.00 -1.01 0.00 0.00 64.21 62.66 2kay n SER 30 CO 0.00 0.00 0.00 0.08 -3.01 0.00 0.00 175.04 172.11 2kay h ARG 31 N 1.95 0.24 -1.00 1.43 0.11 -1.97 0.45 114.38 115.60 2kay h ARG 31 Ca -0.49 -0.01 0.18 0.00 0.10 0.00 0.00 59.98 59.75 2kay h ARG 31 Cb 1.29 -0.05 -0.10 0.00 1.11 0.00 0.00 29.97 32.22 2kay h ARG 31 CO 0.59 0.16 0.62 1.57 0.10 0.00 0.00 179.97 183.01 2kay h LYS 32 N 0.25 0.75 0.16 0.08 2.10 -1.92 0.82 116.57 118.80 2kay h LYS 32 Ca 0.63 -0.04 -0.01 0.00 -2.00 0.00 0.00 60.65 59.23 2kay h LYS 32 Cb 1.88 -0.17 0.00 0.00 -0.90 0.00 0.00 32.23 33.05 2kay h LYS 32 CO -0.25 0.49 -0.08 0.93 -2.00 0.00 0.00 179.45 178.54 2kay h GLU 33 N 0.77 -0.20 -0.29 0.07 5.08 -0.40 -3.35 114.58 116.26 2kay h GLU 33 Ca 0.56 0.01 -0.05 0.00 -1.00 0.00 0.00 59.36 58.88 2kay h GLU 33 Cb 0.87 0.05 -0.02 0.00 0.50 0.00 0.00 28.75 30.15 2kay h GLU 33 CO -0.35 0.17 -0.05 1.25 -1.00 0.00 0.00 179.01 179.02 2kay h LEU 34 N -0.61 0.43 0.00 1.33 5.85 -1.18 -2.53 115.31 118.60 2kay h LEU 34 Ca -0.02 -0.09 0.00 0.00 0.84 0.00 0.00 57.88 58.61 2kay h LEU 34 Cb 0.46 -0.11 0.00 0.00 0.37 0.00 0.00 40.66 41.38 2kay h LEU 34 CO 0.04 0.54 0.00 2.29 -0.34 0.00 0.00 178.44 180.97 2kay n LYS 35 N -4.26 0.06 0.03 1.25 -0.00 0.22 -1.66 118.16 113.80 2kay n LYS 35 Ca 0.01 0.21 -0.02 0.00 -0.00 0.00 0.00 58.31 58.51 2kay n LYS 35 Cb 0.27 -1.50 -0.01 0.00 -0.00 0.00 0.00 35.03 33.79 2kay n LYS 35 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.40 178.89 2kay h GLU 36 N 0.00 -0.11 -0.68 -1.58 4.81 -1.59 -3.42 114.58 112.01 2kay h GLU 36 Ca 0.00 0.01 0.11 0.00 -0.13 0.00 0.00 59.36 59.35 2kay h GLU 36 Cb 0.23 0.02 -0.12 0.00 0.63 0.00 0.00 28.75 29.51 2kay h GLU 36 CO 0.00 -0.07 -0.36 1.25 -0.73 0.00 0.00 179.01 179.10 2kay h LEU 37 N -0.35 -1.28 -0.82 1.64 5.85 -1.36 -1.93 115.31 117.06 2kay h LEU 37 Ca -0.01 0.25 0.19 0.00 0.84 0.00 0.00 57.88 59.15 2kay h LEU 37 Cb 0.09 0.63 -0.12 0.00 0.37 0.00 0.00 40.66 41.63 2kay h LEU 37 CO 0.02 -0.30 0.26 0.40 -0.34 0.00 0.00 178.44 178.48 2kay h ILE 38 N -0.13 0.47 -0.00 4.05 2.04 -1.75 -1.41 117.51 120.77 2kay h ILE 38 Ca 0.25 -0.11 0.00 0.00 1.00 0.00 0.00 64.86 66.00 2kay h ILE 38 Cb 0.56 0.13 0.00 0.00 -0.74 0.00 0.00 36.82 36.77 2kay h ILE 38 CO -0.75 0.06 -0.20 2.29 0.00 0.00 0.00 178.15 179.54 2kay n LYS 39 N -5.13 0.12 0.25 2.37 -0.00 -0.73 -0.92 118.16 114.12 2kay n LYS 39 Ca 0.18 -0.04 -0.13 0.00 -0.00 0.00 0.00 58.31 58.32 2kay n LYS 39 Cb 0.56 -1.50 -0.07 0.00 -0.00 0.00 0.00 35.03 34.02 2kay n LYS 39 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.40 178.27 2kay h LYS 40 N 0.10 -0.64 0.04 -1.58 1.79 -1.29 -2.82 116.57 112.17 2kay h LYS 40 Ca 0.00 0.04 -0.00 0.00 -2.18 0.00 0.00 60.65 58.51 2kay h LYS 40 Cb 0.47 0.14 -0.00 0.00 -1.58 0.00 0.00 32.23 31.27 2kay h LYS 40 CO 0.00 -0.34 -0.04 0.93 -1.08 0.00 0.00 179.45 178.92 2kay h GLU 41 N -1.02 -0.08 -3.56 3.15 3.07 -1.58 -3.17 114.58 111.38 2kay h GLU 41 Ca -0.07 0.01 -0.68 0.00 -0.50 0.00 0.00 59.36 58.12 2kay h GLU 41 Cb 0.59 0.02 -0.00 0.00 -0.84 0.00 0.00 28.75 28.52 2kay h GLU 41 CO 0.11 -0.06 3.40 1.28 -1.40 0.00 0.00 179.01 182.35 2kay n LEU 42 N -2.53 7.51 0.29 1.33 7.99 -0.10 -4.66 117.00 126.83 2kay n LEU 42 Ca -0.01 -4.13 -0.17 0.00 -0.01 0.00 0.00 56.01 51.69 2kay n LEU 42 Cb 0.04 -1.57 -0.09 0.00 -0.11 0.00 0.00 43.42 41.69 2kay n LEU 42 CO 0.02 1.45 0.70 0.00 -1.51 0.00 0.00 177.39 178.05 2kay n LEU 44 N -5.39 0.00 0.00 0.00 4.32 -1.26 -4.85 117.00 109.81 2kay n LEU 44 Ca -0.12 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.87 2kay n LEU 44 Cb 0.29 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.09 2kay n LEU 44 CO 0.37 0.00 0.00 0.61 -1.22 0.00 0.00 177.39 177.15 2kay n GLY 45 N 0.00 0.00 0.25 -0.72 0.00 -1.26 -4.95 105.19 98.51 2kay n GLY 45 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.94 2kay n GLY 45 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2kay h GLU 46 N 0.00 0.84 -3.75 1.61 3.07 -1.91 -2.89 114.58 111.55 2kay h GLU 46 Ca 0.00 -0.15 -0.70 0.00 -0.50 0.00 0.00 59.36 58.01 2kay h GLU 46 Cb 0.00 -0.14 -0.03 0.00 -0.84 0.00 0.00 28.75 27.75 2kay h GLU 46 CO 0.00 0.73 3.29 -1.33 -1.40 0.00 0.00 179.01 180.30 2kay n MET 47 N -4.50 3.07 -1.42 2.33 2.81 -1.26 -4.76 117.12 113.39 2kay n MET 47 Ca 0.03 -2.52 -0.31 0.00 -1.81 0.00 0.00 57.70 53.09 2kay n MET 47 Cb 0.16 -3.17 0.07 0.00 -0.71 0.00 0.00 33.22 29.58 2kay n MET 47 CO 0.00 0.00 0.00 0.21 1.51 0.00 0.00 175.97 177.69 2kay s LYS 48 N 2.90 2.57 0.22 0.03 2.47 -1.09 -4.88 119.74 121.95 2kay s LYS 48 Ca 0.52 1.04 -0.08 0.00 -1.56 0.00 0.00 55.97 55.89 2kay s LYS 48 Cb 0.15 -1.94 0.33 0.00 -1.46 0.00 0.00 37.83 34.91 2kay s LYS 48 CO -0.08 -1.39 1.72 0.93 0.16 0.00 0.00 175.35 176.69 2kay h GLU 49 N -0.94 0.34 0.00 4.03 3.07 -1.92 -0.65 114.58 118.52 2kay h GLU 49 Ca -0.44 -0.02 0.00 0.00 -0.50 0.00 0.00 59.36 58.40 2kay h GLU 49 Cb 1.22 -0.08 0.00 0.00 -0.84 0.00 0.00 28.75 29.06 2kay h GLU 49 CO 0.54 0.22 -0.00 1.03 -1.40 0.00 0.00 179.01 179.40 2kay h SER 50 N 0.35 0.00 0.78 1.42 0.87 -1.96 -3.16 113.55 111.84 2kay h SER 50 Ca 0.34 -0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.90 2kay h SER 50 Cb 0.49 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.45 2kay h SER 50 CO -0.38 0.00 0.00 0.28 -0.53 0.00 0.00 176.83 176.20 2kay h SER 51 N 0.00 0.00 1.12 6.23 0.02 -1.41 -3.19 113.55 116.32 2kay h SER 51 Ca 0.00 0.00 -0.11 0.00 -0.84 0.00 0.00 61.79 60.84 2kay h SER 51 Cb 0.76 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.28 2kay h SER 51 CO 0.00 0.00 -0.93 0.40 -1.14 0.00 0.00 176.83 175.16 2kay h ILE 52 N 0.00 0.50 0.55 3.27 2.04 -1.56 -1.23 117.51 121.08 2kay h ILE 52 Ca 0.00 -1.83 -0.02 0.00 1.00 0.00 0.00 64.86 64.02 2kay h ILE 52 Cb 0.39 2.07 -0.01 0.00 -0.74 0.00 0.00 36.82 38.53 2kay h ILE 52 CO 0.00 0.28 -0.42 -0.78 0.00 0.00 0.00 178.15 177.24 2kay h ASP 53 N 0.00 -1.09 -0.47 1.72 3.58 -1.71 -1.59 116.42 116.87 2kay h ASP 53 Ca -0.07 0.08 -0.10 0.00 0.42 0.00 0.00 57.03 57.36 2kay h ASP 53 Cb 1.38 0.34 -0.02 0.00 1.72 0.00 0.00 39.33 42.75 2kay h ASP 53 CO 0.04 -0.61 -0.07 -0.78 -2.88 0.00 0.00 179.24 174.95 2kay h ASP 54 N -0.94 0.92 0.06 2.28 3.58 -1.66 0.52 116.42 121.17 2kay h ASP 54 Ca -0.06 -0.27 0.01 0.00 0.42 0.00 0.00 57.03 57.12 2kay h ASP 54 Cb 0.79 -0.25 -0.01 0.00 1.72 0.00 0.00 39.33 41.58 2kay h ASP 54 CO 0.01 1.01 -0.08 0.25 -2.88 0.00 0.00 179.24 177.56 2kay h LEU 55 N 0.84 -0.22 -0.70 2.28 7.12 -1.30 -2.20 115.31 121.13 2kay h LEU 55 Ca 0.14 0.03 -0.14 0.00 0.13 0.00 0.00 57.88 58.04 2kay h LEU 55 Cb 0.59 0.08 -0.01 0.00 -0.53 0.00 0.00 40.66 40.79 2kay h LEU 55 CO 0.04 -0.13 -0.55 0.00 -0.13 0.00 0.00 178.44 177.68 2kay h MET 56 N -0.17 0.29 -0.95 1.25 -0.00 -0.89 -0.35 114.93 114.10 2kay h MET 56 Ca 0.01 -0.18 0.04 0.00 -0.00 0.00 0.00 59.70 59.57 2kay h MET 56 Cb 0.18 0.02 -0.06 0.00 -0.00 0.00 0.00 31.60 31.74 2kay h MET 56 CO -0.04 0.76 0.63 0.87 -0.00 0.00 0.00 176.91 179.13 2kay h LYS 57 N 0.23 1.17 0.00 -0.10 1.57 -0.86 -0.63 116.57 117.95 2kay h LYS 57 Ca 0.00 -0.07 -0.19 0.00 -1.87 0.00 0.00 60.65 58.53 2kay h LYS 57 Cb 1.03 -0.26 -0.02 0.00 0.08 0.00 0.00 32.23 33.05 2kay h LYS 57 CO 0.09 0.77 -0.88 1.03 -0.57 0.00 0.00 179.45 179.89 2kay h SER 58 N 1.20 0.03 -0.08 0.86 0.87 -1.04 -3.32 113.55 112.08 2kay h SER 58 Ca 0.38 -0.03 -0.14 0.00 -1.23 0.00 0.00 61.79 60.77 2kay h SER 58 Cb 0.01 -0.01 -0.01 0.00 -0.44 0.00 0.00 62.40 61.95 2kay h SER 58 CO -0.12 0.90 -0.40 0.25 -0.53 0.00 0.00 176.83 176.93 2kay h LEU 59 N 0.01 0.65 -7.55 2.23 7.12 -0.57 -3.39 115.31 113.81 2kay h LEU 59 Ca -0.01 -0.29 -0.48 0.00 0.13 0.00 0.00 57.88 57.22 2kay h LEU 59 Cb 1.55 -0.18 -0.03 0.00 -0.53 0.00 0.00 40.66 41.47 2kay h LEU 59 CO 0.12 0.97 1.65 -0.67 -0.13 0.00 0.00 178.44 180.38 2kay n ASP 60 N -4.03 3.38 0.00 1.25 2.03 -0.29 -4.49 116.55 114.39 2kay n ASP 60 Ca -0.02 -2.75 0.01 0.00 0.52 0.00 0.00 54.79 52.56 2kay n ASP 60 Cb 0.52 -1.61 0.08 0.00 -0.72 0.00 0.00 41.12 39.39 2kay n ASP 60 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 2kay n LYS 61 N 7.93 0.13 0.00 -0.67 0.00 -1.26 -0.92 118.16 123.37 2kay n LYS 61 Ca 0.47 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.78 2kay n LYS 61 Cb 0.45 -1.32 0.00 0.00 0.00 0.00 0.00 35.03 34.15 2kay n LYS 61 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.40 177.67 2kay n ASN 62 N -0.82 0.11 -3.19 3.14 0.23 -1.26 -5.08 115.26 108.38 2kay n ASN 62 Ca 0.02 -0.93 -0.22 0.00 -0.53 0.00 0.00 54.58 52.92 2kay n ASN 62 Cb 0.01 0.01 0.06 0.00 -2.08 0.00 0.00 39.78 37.77 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 -0.01 -6.13 0.00 0.53 7.64 -0.10 -4.92 113.62 110.64 2kay n SER 63 Ca 0.00 -0.39 -0.11 0.00 1.01 0.00 0.00 58.87 59.38 2kay n SER 63 Cb 0.20 -4.86 -0.14 0.00 -1.01 0.00 0.00 64.21 58.41 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 -1.96 0.10 0.00 6.43 3.04 -1.98 -3.49 116.42 118.56 2kay h ASP 64 Ca -0.53 -0.19 0.00 0.00 -3.24 0.00 0.00 57.03 53.07 2kay h ASP 64 Cb 1.36 -0.03 0.00 0.00 -1.04 0.00 0.00 39.33 39.61 2kay h ASP 64 CO 0.55 1.17 0.00 0.00 -2.04 0.00 0.00 179.24 178.91 2kay n GLN 65 N -3.19 0.00 -4.40 4.15 10.64 -1.26 -5.10 117.38 118.21 2kay n GLN 65 Ca -0.16 0.00 -0.34 0.00 -1.83 0.00 0.00 57.00 54.66 2kay n GLN 65 Cb 1.04 0.00 -0.11 0.00 -0.86 0.00 0.00 30.24 30.31 2kay n GLN 65 CO 0.00 0.00 0.00 -1.21 -1.83 0.00 0.00 177.06 174.02 2kay s GLU 66 N -0.71 3.21 -0.28 2.61 0.41 -1.26 -3.48 118.70 119.21 2kay s GLU 66 Ca 0.00 -0.46 -0.04 0.00 -0.41 0.00 0.00 54.97 54.06 2kay s GLU 66 Cb 0.00 -2.82 0.02 0.00 -1.78 0.00 0.00 34.13 29.55 2kay s GLU 66 CO 0.00 0.53 0.01 0.42 -0.49 0.00 0.00 175.26 175.73 2kay s ILE 67 N -0.42 3.38 0.19 -1.63 -1.09 -1.26 -4.94 121.20 115.43 2kay s ILE 67 Ca 0.07 -0.92 0.05 0.00 -2.23 0.00 0.00 60.65 57.62 2kay s ILE 67 Cb -0.12 -2.76 -0.04 0.00 -1.58 0.00 0.00 42.46 37.97 2kay s ILE 67 CO 0.02 0.10 0.22 -0.62 -1.23 0.00 0.00 174.94 173.44 2kay s ASP 68 N 1.39 5.84 0.29 3.58 -1.08 -1.26 -3.69 116.67 121.75 2kay s ASP 68 Ca 0.01 -0.06 0.05 0.00 -0.52 0.00 0.00 52.55 52.03 2kay s ASP 68 Cb -0.17 -1.61 0.79 0.00 -1.46 0.00 0.00 42.92 40.47 2kay s ASP 68 CO -0.01 0.02 1.40 0.49 0.52 0.00 0.00 175.17 177.59 2kay n PHE 69 N -0.76 0.67 0.30 -5.34 3.01 -1.26 -0.47 117.46 113.61 2kay n PHE 69 Ca -0.08 1.07 0.18 0.00 1.01 0.00 0.00 57.45 59.63 2kay n PHE 69 Cb 0.56 -1.23 0.87 0.00 -0.01 0.00 0.00 39.48 39.67 2kay n PHE 69 CO 0.00 0.00 0.00 1.57 1.01 0.00 0.00 176.76 179.34 2kay h LYS 70 N 0.00 0.00 0.00 -1.08 2.10 -2.01 -1.43 116.57 114.15 2kay h LYS 70 Ca 0.59 0.00 -0.24 0.00 -2.00 0.00 0.00 60.65 59.00 2kay h LYS 70 Cb 1.30 0.00 -0.04 0.00 -0.90 0.00 0.00 32.23 32.60 2kay h LYS 70 CO -0.81 0.00 -1.71 0.39 -2.00 0.00 0.00 179.45 175.32 2kay n GLU 71 N -2.82 0.42 -0.40 0.07 1.02 0.39 -4.67 120.64 114.66 2kay n GLU 71 Ca -0.01 0.18 0.32 0.00 -0.02 0.00 0.00 57.16 57.63 2kay n GLU 71 Cb 0.14 -1.22 0.62 0.00 -0.02 0.00 0.00 31.44 30.96 2kay n GLU 71 CO 0.00 0.00 0.00 -0.92 1.18 0.00 0.00 177.13 177.39 2kay h TYR 72 N -0.74 0.48 0.00 -0.32 3.20 -0.79 1.00 116.97 119.80 2kay h TYR 72 Ca -0.36 0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.53 2kay h TYR 72 Cb 1.23 -0.13 0.00 0.00 1.54 0.00 0.00 36.73 39.37 2kay h TYR 72 CO -0.15 -0.07 0.00 0.77 -1.64 0.00 0.00 178.16 177.07 2kay h SER 73 N 0.18 0.00 0.23 -2.11 0.02 -1.51 -1.76 113.55 108.61 2kay h SER 73 Ca 0.71 0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 61.58 2kay h SER 73 Cb 2.21 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 64.73 2kay h SER 73 CO -0.30 0.00 -0.32 0.58 -1.14 0.00 0.00 176.83 175.65 2kay h VAL 74 N 0.00 1.26 0.28 2.27 2.07 -1.08 0.17 116.25 121.22 2kay h VAL 74 Ca 0.00 -1.22 -0.01 0.00 0.82 0.00 0.00 66.70 66.29 2kay h VAL 74 Cb 0.34 1.55 -0.00 0.00 -1.52 0.00 0.00 31.29 31.66 2kay h VAL 74 CO 0.00 0.36 -0.16 0.15 0.02 0.00 0.00 177.57 177.94 2kay h PHE 75 N 0.13 -0.42 -0.49 1.57 3.57 -1.48 -1.25 116.94 118.56 2kay h PHE 75 Ca 0.02 -0.01 -0.03 0.00 3.53 0.00 0.00 57.97 61.48 2kay h PHE 75 Cb 0.63 0.15 -0.02 0.00 2.79 0.00 0.00 35.95 39.49 2kay h PHE 75 CO 0.01 -0.26 0.17 -0.07 -2.23 0.00 0.00 178.31 175.92 2kay h LEU 76 N -0.42 0.66 -0.61 0.59 3.38 -1.49 -1.10 115.31 116.32 2kay h LEU 76 Ca -0.03 -0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.81 2kay h LEU 76 Cb 0.34 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 40.90 2kay h LEU 76 CO 0.04 0.62 0.25 0.74 0.09 0.00 0.00 178.44 180.18 2kay h THR 77 N 0.71 1.23 -0.67 0.22 2.02 -0.90 -0.33 112.91 115.18 2kay h THR 77 Ca 0.17 -0.72 -0.01 0.00 0.77 0.00 0.00 66.41 66.61 2kay h THR 77 Cb 0.19 0.56 -0.03 0.00 -1.74 0.00 0.00 68.15 67.13 2kay h THR 77 CO -0.01 0.28 0.37 -0.03 0.37 0.00 0.00 175.52 176.50 2kay h MET 78 N 0.86 0.94 0.46 6.66 1.85 0.01 -0.52 114.93 125.18 2kay h MET 78 Ca 0.20 -0.11 -0.02 0.00 -0.61 0.00 0.00 59.70 59.16 2kay h MET 78 Cb 0.20 -0.18 0.00 0.00 0.43 0.00 0.00 31.60 32.05 2kay h MET 78 CO -0.02 0.71 -0.22 -0.07 -0.40 0.00 0.00 176.91 176.91 2kay h LEU 79 N 0.92 -0.53 -1.49 3.39 -0.00 -1.26 -2.69 115.31 113.66 2kay h LEU 79 Ca 0.24 -0.09 -0.01 0.00 -0.00 0.00 0.00 57.88 58.02 2kay h LEU 79 Cb 0.04 0.14 -0.02 0.00 -0.00 0.00 0.00 40.66 40.82 2kay h LEU 79 CO -0.04 -0.17 0.22 0.00 -0.00 0.00 0.00 178.44 178.45 2kay h MET 81 N 0.57 0.00 0.02 0.00 2.86 -1.19 -1.32 114.93 115.87 2kay h MET 81 Ca 0.15 0.00 -0.18 0.00 -2.06 0.00 0.00 59.70 57.61 2kay h MET 81 Cb 0.03 0.00 0.01 0.00 0.06 0.00 0.00 31.60 31.71 2kay h MET 81 CO -0.02 0.42 -0.69 0.00 1.06 0.00 0.00 176.91 177.67 2kay h ALA 82 N 1.58 0.06 0.00 6.32 0.00 -0.97 -3.07 119.26 123.18 2kay h ALA 82 Ca -0.00 -0.60 -0.03 0.00 0.00 0.00 0.00 54.91 54.27 2kay h ALA 82 Cb 1.16 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.99 2kay h ALA 82 CO 0.05 0.40 -0.16 1.88 0.00 0.00 0.00 179.25 181.43 2kay h TYR 83 N -0.06 0.00 0.21 0.00 0.05 -0.99 0.24 116.97 116.42 2kay h TYR 83 Ca -0.09 0.00 0.01 0.00 0.05 0.00 0.00 58.73 58.70 2kay h TYR 83 Cb 1.41 0.00 -0.04 0.00 1.01 0.00 0.00 36.73 39.11 2kay h TYR 83 CO 0.14 0.16 -0.37 -0.97 -1.05 0.00 0.00 178.16 176.07 2kay h ASN 84 N 0.00 -1.06 -0.40 3.88 -1.24 -1.29 -1.82 115.58 113.65 2kay h ASN 84 Ca -0.00 0.11 -0.10 0.00 0.71 0.00 0.00 56.30 57.02 2kay h ASN 84 Cb 0.30 0.38 -0.01 0.00 0.73 0.00 0.00 38.32 39.72 2kay h ASN 84 CO 0.02 -0.48 -0.13 0.44 -1.29 0.00 0.00 177.43 176.00 2kay h ASP 85 N -0.66 0.80 -0.70 1.15 5.19 -1.29 -1.95 116.42 118.95 2kay h ASP 85 Ca 0.01 -0.38 0.11 0.00 -0.62 0.00 0.00 57.03 56.15 2kay h ASP 85 Cb 0.65 -0.22 -0.08 0.00 0.18 0.00 0.00 39.33 39.86 2kay h ASP 85 CO -0.16 0.99 0.31 0.15 -3.12 0.00 0.00 179.24 177.42 2kay h PHE 86 N 0.60 0.55 -0.07 4.55 3.04 -1.02 0.13 116.94 124.71 2kay h PHE 86 Ca 0.10 0.03 -0.13 0.00 3.98 0.00 0.00 57.97 61.95 2kay h PHE 86 Cb 0.66 -0.14 -0.01 0.00 2.56 0.00 0.00 35.95 39.02 2kay h PHE 86 CO 0.05 0.15 -0.52 0.35 -2.02 0.00 0.00 178.31 176.33 2kay h PHE 87 N 0.52 0.25 -0.01 0.41 3.04 -1.14 -2.88 116.94 117.13 2kay h PHE 87 Ca 0.36 -0.08 0.00 0.00 3.98 0.00 0.00 57.97 62.23 2kay h PHE 87 Cb 0.45 -0.05 0.00 0.00 2.56 0.00 0.00 35.95 38.91 2kay h PHE 87 CO -0.14 0.68 -0.03 1.28 -2.02 0.00 0.00 178.31 178.08 2kay n LEU 88 N -3.93 0.59 0.22 0.59 4.77 -0.59 -0.83 117.00 117.82 2kay n LEU 88 Ca -0.02 -0.14 0.11 0.00 -0.03 0.00 0.00 56.01 55.93 2kay n LEU 88 Cb 0.55 -0.06 0.39 0.00 -2.33 0.00 0.00 43.42 41.97 2kay n LEU 88 CO 0.43 0.10 0.80 -0.33 -1.33 0.00 0.00 177.39 177.06 2kay h GLU 89 N 0.88 0.00 0.00 3.23 5.08 -0.55 -3.28 114.58 119.93 2kay h GLU 89 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2kay h GLU 89 Cb 0.26 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.51 2kay h GLU 89 CO 0.00 0.17 -0.34 -3.47 -1.00 0.00 0.00 179.01 174.37 2kay n ASP 90 N -3.24 0.83 -1.82 1.42 2.03 -1.10 -4.73 116.55 109.94 2kay n ASP 90 Ca 0.01 0.13 -0.10 0.00 0.52 0.00 0.00 54.79 55.35 2kay n ASP 90 Cb 0.47 -0.48 -0.02 0.00 -0.72 0.00 0.00 41.12 40.37 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 -3.32 5.81 0.00 1.67 5.03 -0.01 -5.14 115.26 119.30 2kay n ASN 91 Ca -0.05 -2.72 0.00 0.00 0.87 0.00 0.00 54.58 52.68 2kay n ASN 91 Cb 0.18 -1.17 0.00 0.00 -1.02 0.00 0.00 39.78 37.77 2kay n ASN 91 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72