#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kay s GLU 2 N 0.00 2.72 0.55 2.12 8.01 -1.26 -5.08 118.70 125.76 2kay s GLU 2 Ca 0.00 -0.62 -0.19 0.00 0.01 0.00 0.00 54.97 54.18 2kay s GLU 2 Cb 0.00 -2.61 -0.09 0.00 -4.31 0.00 0.00 34.13 27.12 2kay s GLU 2 CO 0.00 0.63 0.55 0.25 0.01 0.00 0.00 175.26 176.70 2kay n THR 3 N 1.69 2.24 0.28 3.63 -2.24 -1.26 -4.82 114.28 113.80 2kay n THR 3 Ca -0.16 -0.50 0.15 0.00 -2.27 0.00 0.00 64.05 61.28 2kay n THR 3 Cb 0.53 -0.69 0.82 0.00 -2.10 0.00 0.00 70.33 68.89 2kay n THR 3 CO 0.00 0.00 0.00 1.55 -0.57 0.00 0.00 175.07 176.05 2kay h PRO 4 N 0.34 0.00 -0.02 -0.78 0.13 -1.99 -2.59 132.00 127.09 2kay h PRO 4 Ca -0.45 0.00 -0.15 0.00 -0.87 0.00 0.00 66.00 64.53 2kay h PRO 4 Cb 1.40 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.54 2kay h PRO 4 CO 0.48 0.07 -0.56 1.25 -0.23 0.00 0.00 178.00 179.01 2kay h LEU 5 N 0.00 0.53 -0.13 1.56 6.46 -1.99 -2.99 115.31 118.75 2kay h LEU 5 Ca -0.00 -0.73 0.05 0.00 -0.12 0.00 0.00 57.88 57.07 2kay h LEU 5 Cb 0.29 -0.16 -0.06 0.00 -0.73 0.00 0.00 40.66 40.00 2kay h LEU 5 CO 0.01 1.19 -0.22 -0.08 -0.62 0.00 0.00 178.44 178.73 2kay h GLU 6 N -0.07 -0.27 0.00 1.25 4.22 -1.82 -1.31 114.58 116.58 2kay h GLU 6 Ca -0.06 0.02 -0.00 0.00 0.08 0.00 0.00 59.36 59.39 2kay h GLU 6 Cb 1.26 0.06 -0.00 0.00 0.50 0.00 0.00 28.75 30.57 2kay h GLU 6 CO 0.11 -0.18 -0.01 0.87 -2.18 0.00 0.00 179.01 177.62 2kay h LYS 7 N -0.28 0.00 0.02 1.92 1.57 -1.59 0.27 116.57 118.48 2kay h LYS 7 Ca 0.10 0.00 -0.13 0.00 -1.87 0.00 0.00 60.65 58.75 2kay h LYS 7 Cb 0.43 0.00 0.01 0.00 0.08 0.00 0.00 32.23 32.75 2kay h LYS 7 CO -0.29 0.01 -0.53 0.00 -0.57 0.00 0.00 179.45 178.07 2kay h ALA 8 N 1.99 0.04 -0.34 3.86 0.00 -1.12 -1.29 119.26 122.40 2kay h ALA 8 Ca -0.00 -0.56 0.03 0.00 0.00 0.00 0.00 54.91 54.37 2kay h ALA 8 Cb 0.11 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 2kay h ALA 8 CO 0.00 0.28 0.16 -0.07 0.00 0.00 0.00 179.25 179.63 2kay h LEU 9 N -0.26 0.24 -0.76 0.00 3.38 -0.05 -0.71 115.31 117.14 2kay h LEU 9 Ca -0.07 0.02 -0.10 0.00 0.09 0.00 0.00 57.88 57.82 2kay h LEU 9 Cb 1.28 -0.03 -0.02 0.00 0.09 0.00 0.00 40.66 41.99 2kay h LEU 9 CO 0.10 0.18 -0.13 0.71 0.09 0.00 0.00 178.44 179.39 2kay h THR 10 N 0.34 1.26 -0.77 0.22 1.35 -1.17 -0.19 112.91 113.94 2kay h THR 10 Ca 0.14 -1.21 0.08 0.00 -0.55 0.00 0.00 66.41 64.87 2kay h THR 10 Cb 0.06 1.07 -0.07 0.00 -1.73 0.00 0.00 68.15 67.49 2kay h THR 10 CO -0.10 0.41 0.44 0.74 -0.25 0.00 0.00 175.52 176.75 2kay h THR 11 N 0.71 0.93 -0.23 6.82 2.02 -0.84 0.21 112.91 122.53 2kay h THR 11 Ca 0.12 -0.26 -0.02 0.00 0.77 0.00 0.00 66.41 67.02 2kay h THR 11 Cb 0.63 0.11 -0.01 0.00 -1.74 0.00 0.00 68.15 67.13 2kay h THR 11 CO 0.04 0.14 0.07 0.24 0.37 0.00 0.00 175.52 176.39 2kay h MET 12 N 0.75 0.35 -0.11 6.66 2.07 -0.67 -1.53 114.93 122.45 2kay h MET 12 Ca 0.36 -0.07 -0.06 0.00 -2.07 0.00 0.00 59.70 57.86 2kay h MET 12 Cb 0.30 -0.05 -0.01 0.00 -1.87 0.00 0.00 31.60 29.97 2kay h MET 12 CO -0.23 0.43 -0.23 0.28 1.07 0.00 0.00 176.91 178.23 2kay h VAL 13 N 0.20 1.21 0.42 -2.22 2.07 -0.65 -2.08 116.25 115.20 2kay h VAL 13 Ca 0.07 -1.00 -0.02 0.00 0.82 0.00 0.00 66.70 66.58 2kay h VAL 13 Cb 0.22 1.39 0.00 0.00 -1.52 0.00 0.00 31.29 31.39 2kay h VAL 13 CO -0.00 0.30 -0.20 0.74 0.02 0.00 0.00 177.57 178.42 2kay h THR 14 N 0.17 0.44 -0.78 2.57 2.02 -0.31 0.95 112.91 117.98 2kay h THR 14 Ca 0.03 -0.54 0.04 0.00 0.77 0.00 0.00 66.41 66.71 2kay h THR 14 Cb 0.50 0.65 -0.05 0.00 -1.74 0.00 0.00 68.15 67.51 2kay h THR 14 CO 0.03 0.08 0.48 0.71 0.37 0.00 0.00 175.52 177.20 2kay h THR 15 N -0.94 1.07 0.33 3.16 1.35 -1.32 -1.13 112.91 115.44 2kay h THR 15 Ca -0.06 -0.31 -0.02 0.00 -0.55 0.00 0.00 66.41 65.47 2kay h THR 15 Cb 0.56 0.07 0.00 0.00 -1.73 0.00 0.00 68.15 67.06 2kay h THR 15 CO 0.10 0.17 -0.16 0.15 -0.25 0.00 0.00 175.52 175.52 2kay h PHE 16 N 0.92 -0.41 0.00 4.73 3.57 -1.33 -0.87 116.94 123.54 2kay h PHE 16 Ca 0.32 -0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.76 2kay h PHE 16 Cb 0.08 0.14 -0.01 0.00 2.79 0.00 0.00 35.95 38.95 2kay h PHE 16 CO -0.04 -0.07 -0.27 1.25 -2.23 0.00 0.00 178.31 176.95 2kay h HIS 17 N -0.83 0.00 0.33 0.41 2.76 -0.77 0.59 115.15 117.64 2kay h HIS 17 Ca -0.05 0.00 -0.02 0.00 -2.20 0.00 0.00 60.37 58.11 2kay h HIS 17 Cb 0.52 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.49 2kay h HIS 17 CO 0.03 0.27 -0.16 0.87 -1.30 0.00 0.00 177.93 177.63 2kay h LYS 18 N 0.00 -0.43 0.00 5.26 1.79 -1.19 -3.34 116.57 118.66 2kay h LYS 18 Ca -0.00 0.03 -0.03 0.00 -2.18 0.00 0.00 60.65 58.47 2kay h LYS 18 Cb 0.48 0.10 -0.00 0.00 -1.58 0.00 0.00 32.23 31.22 2kay h LYS 18 CO 0.03 -0.13 -0.13 1.88 -1.08 0.00 0.00 179.45 180.03 2kay h TYR 19 N -0.99 0.00 0.00 -1.35 0.05 -1.03 -2.40 116.97 111.25 2kay h TYR 19 Ca -0.05 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.73 2kay h TYR 19 Cb 0.50 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.24 2kay h TYR 19 CO 0.03 0.13 0.00 1.03 -1.05 0.00 0.00 178.16 178.30 2kay h SER 20 N 0.00 0.00 -0.96 3.88 0.87 -1.00 -2.18 113.55 114.16 2kay h SER 20 Ca -0.00 0.00 -0.56 0.00 -1.23 0.00 0.00 61.79 60.00 2kay h SER 20 Cb 0.48 0.00 -0.30 0.00 -0.44 0.00 0.00 62.40 62.15 2kay h SER 20 CO 0.02 0.00 0.67 0.61 -0.53 0.00 0.00 176.83 177.59 2kay n GLY 21 N -0.76 5.02 1.03 5.77 0.00 -0.90 -3.97 105.19 111.38 2kay n GLY 21 Ca -0.02 -1.54 -0.02 0.00 0.00 0.00 0.00 46.02 44.45 2kay n GLY 21 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2kay n ARG 22 N -1.06 1.85 0.00 1.61 5.12 -0.82 -5.08 116.66 118.28 2kay n ARG 22 Ca 0.59 -3.17 0.00 0.00 -1.93 0.00 0.00 57.85 53.34 2kay n ARG 22 Cb 1.29 -1.78 0.00 0.00 -1.16 0.00 0.00 32.46 30.81 2kay n ARG 22 CO 0.00 0.00 0.00 -1.91 -1.93 0.00 0.00 177.63 173.79 2kay n GLU 23 N -1.10 0.00 0.00 5.56 2.13 -1.26 -4.55 120.64 121.42 2kay n GLU 23 Ca 0.30 0.00 0.00 0.00 0.66 0.00 0.00 57.16 58.12 2kay n GLU 23 Cb 0.97 0.00 0.00 0.00 0.27 0.00 0.00 31.44 32.68 2kay n GLU 23 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2kay n GLY 24 N 0.00 2.07 3.97 8.31 0.00 -1.26 -4.55 105.19 113.73 2kay n GLY 24 Ca 0.00 -0.36 -0.27 0.00 0.00 0.00 0.00 46.02 45.39 2kay n GLY 24 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2kay s SER 25 N -4.00 3.58 -0.08 1.61 0.15 -1.26 -5.06 113.70 108.64 2kay s SER 25 Ca 0.00 -0.21 -0.03 0.00 0.70 0.00 0.00 55.95 56.41 2kay s SER 25 Cb 0.00 0.08 -0.04 0.00 -1.71 0.00 0.00 66.02 64.35 2kay s SER 25 CO 0.00 -2.40 0.06 -0.75 1.20 0.00 0.00 173.24 171.35 2kay s LYS 26 N -5.53 3.13 0.00 5.44 2.20 -1.25 -4.11 119.74 119.61 2kay s LYS 26 Ca 0.72 -0.34 0.00 0.00 -0.36 0.00 0.00 55.97 55.99 2kay s LYS 26 Cb -0.03 -2.92 0.00 0.00 -1.51 0.00 0.00 37.83 33.37 2kay s LYS 26 CO 0.49 0.72 0.00 -0.11 -0.36 0.00 0.00 175.35 176.09 2kay n LEU 27 N 1.94 0.00 -4.61 5.43 7.94 -1.26 -5.07 117.00 121.37 2kay n LEU 27 Ca -0.18 0.00 -0.28 0.00 -1.11 0.00 0.00 56.01 54.44 2kay n LEU 27 Cb 0.54 0.00 -0.09 0.00 0.53 0.00 0.00 43.42 44.40 2kay n LEU 27 CO 0.31 0.00 -0.38 0.42 -1.11 0.00 0.00 177.39 176.62 2kay s THR 28 N -2.14 3.47 -0.40 1.96 -4.23 -1.26 -2.38 115.64 110.66 2kay s THR 28 Ca 0.00 -1.43 -0.08 0.00 -1.18 0.00 0.00 61.69 59.00 2kay s THR 28 Cb 0.00 -2.70 0.07 0.00 1.34 0.00 0.00 72.50 71.21 2kay s THR 28 CO 0.00 -0.03 0.22 -0.76 -0.54 0.00 0.00 174.62 173.51 2kay s LEU 29 N -2.66 4.97 0.92 4.79 1.43 -0.06 -4.42 118.68 123.65 2kay s LEU 29 Ca 0.25 -1.44 -0.10 0.00 -1.03 0.00 0.00 54.13 51.80 2kay s LEU 29 Cb -0.10 -1.95 0.15 0.00 0.03 0.00 0.00 46.19 44.31 2kay s LEU 29 CO 0.16 -0.49 1.13 -0.55 0.23 0.00 0.00 176.35 176.83 2kay s SER 30 N 1.93 2.96 0.64 2.29 0.15 -1.26 -0.65 113.70 119.75 2kay s SER 30 Ca 0.02 2.06 0.19 0.00 0.70 0.00 0.00 55.95 58.93 2kay s SER 30 Cb -0.22 -2.53 0.95 0.00 -1.71 0.00 0.00 66.02 62.51 2kay s SER 30 CO 0.02 -3.06 1.51 -0.09 1.20 0.00 0.00 173.24 172.82 2kay h ARG 31 N -1.84 0.00 0.05 5.44 2.43 -1.95 -0.65 114.38 117.86 2kay h ARG 31 Ca -0.45 0.00 -0.37 0.00 -0.81 0.00 0.00 59.98 58.35 2kay h ARG 31 Cb 1.27 0.00 -0.05 0.00 -0.42 0.00 0.00 29.97 30.77 2kay h ARG 31 CO 0.44 0.00 -2.25 1.63 -1.51 0.00 0.00 179.97 178.28 2kay n LYS 32 N -2.96 0.69 -0.10 0.20 4.01 -1.26 -3.04 118.16 115.70 2kay n LYS 32 Ca 0.05 0.19 -0.09 0.00 -0.51 0.00 0.00 58.31 57.94 2kay n LYS 32 Cb 0.83 -1.61 -0.01 0.00 -0.51 0.00 0.00 35.03 33.73 2kay n LYS 32 CO 0.00 0.00 0.00 0.93 -1.11 0.00 0.00 177.40 177.22 2kay h GLU 33 N 0.03 0.46 -0.03 1.97 5.08 -1.41 -1.77 114.58 118.90 2kay h GLU 33 Ca -0.50 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 57.81 2kay h GLU 33 Cb 1.98 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 31.14 2kay h GLU 33 CO -0.01 0.36 -0.00 1.25 -1.00 0.00 0.00 179.01 179.61 2kay h LEU 34 N 0.43 0.06 -1.17 1.33 5.85 -1.42 -1.98 115.31 118.41 2kay h LEU 34 Ca 0.12 -0.32 -0.02 0.00 0.84 0.00 0.00 57.88 58.50 2kay h LEU 34 Cb 0.03 -0.02 -0.03 0.00 0.37 0.00 0.00 40.66 41.01 2kay h LEU 34 CO -0.02 0.36 0.33 0.50 -0.34 0.00 0.00 178.44 179.27 2kay h LYS 35 N -0.24 0.91 0.65 1.25 3.64 -1.51 -1.47 116.57 119.79 2kay h LYS 35 Ca 0.01 -0.11 -0.03 0.00 -1.27 0.00 0.00 60.65 59.26 2kay h LYS 35 Cb 0.33 -0.18 -0.01 0.00 -0.41 0.00 0.00 32.23 31.97 2kay h LYS 35 CO 0.00 0.69 -0.43 1.49 -2.27 0.00 0.00 179.45 178.93 2kay h GLU 36 N 0.91 -0.99 -0.02 1.90 4.57 -1.33 -3.27 114.58 116.34 2kay h GLU 36 Ca 0.23 0.07 0.03 0.00 -1.18 0.00 0.00 59.36 58.51 2kay h GLU 36 Cb 0.07 0.23 -0.05 0.00 -0.16 0.00 0.00 28.75 28.83 2kay h GLU 36 CO -0.03 -0.66 -0.29 1.25 -1.18 0.00 0.00 179.01 178.10 2kay h LEU 37 N -1.03 -0.87 -1.62 1.64 5.85 -0.55 -2.69 115.31 116.04 2kay h LEU 37 Ca -0.08 0.12 0.00 0.00 0.84 0.00 0.00 57.88 58.76 2kay h LEU 37 Cb 0.84 0.35 -0.02 0.00 0.37 0.00 0.00 40.66 42.21 2kay h LEU 37 CO 0.06 -0.35 0.23 0.40 -0.34 0.00 0.00 178.44 178.44 2kay h ILE 38 N -0.42 1.10 0.00 4.05 2.04 -1.44 -0.43 117.51 122.40 2kay h ILE 38 Ca 0.07 -0.20 0.00 0.00 1.00 0.00 0.00 64.86 65.73 2kay h ILE 38 Cb 0.52 0.57 0.00 0.00 -0.74 0.00 0.00 36.82 37.17 2kay h ILE 38 CO -0.26 0.10 0.00 0.29 0.00 0.00 0.00 178.15 178.28 2kay n LYS 39 N -4.47 0.09 0.07 2.37 4.76 -1.02 -1.31 118.16 118.65 2kay n LYS 39 Ca 0.02 0.39 0.11 0.00 -2.87 0.00 0.00 58.31 55.97 2kay n LYS 39 Cb 0.07 -1.69 -0.04 0.00 -1.84 0.00 0.00 35.03 31.53 2kay n LYS 39 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 2kay n LYS 40 N -1.86 0.60 0.00 1.97 4.76 -0.18 -4.46 118.16 118.99 2kay n LYS 40 Ca 0.02 0.04 0.00 0.00 -2.87 0.00 0.00 58.31 55.50 2kay n LYS 40 Cb 0.15 -1.74 0.00 0.00 -1.84 0.00 0.00 35.03 31.61 2kay n LYS 40 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 2kay n GLU 41 N -2.53 0.00 0.00 1.97 1.02 -0.42 -4.79 120.64 115.89 2kay n GLU 41 Ca -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.13 2kay n GLU 41 Cb 0.55 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.97 2kay n GLU 41 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 2kay n LEU 42 N 0.00 1.55 0.15 -4.62 7.99 -0.50 -4.40 117.00 117.17 2kay n LEU 42 Ca 0.00 -0.78 0.19 0.00 -0.01 0.00 0.00 56.01 55.41 2kay n LEU 42 Cb 0.00 -0.39 0.79 0.00 -0.11 0.00 0.00 43.42 43.71 2kay n LEU 42 CO 0.00 0.29 1.16 0.00 -1.51 0.00 0.00 177.39 177.33 2kay h LEU 44 N 0.00 0.00 0.00 0.00 8.10 -1.96 -2.86 115.31 118.58 2kay h LEU 44 Ca 0.14 0.00 -0.18 0.00 0.11 0.00 0.00 57.88 57.95 2kay h LEU 44 Cb 0.79 0.00 -0.03 0.00 -0.44 0.00 0.00 40.66 40.97 2kay h LEU 44 CO -0.00 0.04 -1.76 0.61 -4.11 0.00 0.00 178.44 173.22 2kay n GLY 45 N -0.45 -0.57 0.00 0.17 0.00 -0.86 -5.14 105.19 98.34 2kay n GLY 45 Ca -0.01 -0.21 0.00 0.00 0.00 0.00 0.00 46.02 45.80 2kay n GLY 45 CO 0.00 0.00 0.00 -2.21 0.00 0.00 0.00 173.32 171.11 2kay n GLU 46 N -2.35 0.00 -3.69 1.61 0.00 -0.13 -5.01 120.64 111.08 2kay n GLU 46 Ca -0.16 0.00 -0.39 0.00 0.00 0.00 0.00 57.16 56.61 2kay n GLU 46 Cb 0.78 0.00 -0.11 0.00 0.00 0.00 0.00 31.44 32.11 2kay n GLU 46 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.13 175.49 2kay s MET 47 N -5.75 2.49 0.51 5.31 -1.94 -1.26 -4.97 119.30 113.69 2kay s MET 47 Ca 0.00 -1.45 -0.03 0.00 -1.71 0.00 0.00 55.69 52.51 2kay s MET 47 Cb 0.00 -3.63 -0.00 0.00 2.01 0.00 0.00 34.83 33.21 2kay s MET 47 CO 0.00 -0.89 0.77 0.15 -0.01 0.00 0.00 175.02 175.05 2kay s LYS 48 N 1.36 3.05 0.18 2.03 3.01 -1.26 -4.82 119.74 123.28 2kay s LYS 48 Ca 0.02 -0.23 -0.16 0.00 -1.01 0.00 0.00 55.97 54.59 2kay s LYS 48 Cb -0.22 -2.43 0.15 0.00 -1.01 0.00 0.00 37.83 34.32 2kay s LYS 48 CO 0.01 -0.44 1.65 1.05 0.51 0.00 0.00 175.35 178.13 2kay h GLU 49 N 0.15 -0.00 -2.04 1.68 9.09 -1.99 0.16 114.58 121.62 2kay h GLU 49 Ca -0.46 0.00 -0.01 0.00 0.05 0.00 0.00 59.36 58.94 2kay h GLU 49 Cb 1.25 0.00 -0.00 0.00 -1.65 0.00 0.00 28.75 28.35 2kay h GLU 49 CO 0.59 -0.00 -0.01 0.45 0.05 0.00 0.00 179.01 180.09 2kay n SER 50 N -5.35 3.26 0.00 3.06 2.88 -1.26 -3.30 113.62 112.91 2kay n SER 50 Ca 0.04 -1.89 0.00 0.00 -1.33 0.00 0.00 58.87 55.69 2kay n SER 50 Cb 0.26 -0.71 0.00 0.00 -0.75 0.00 0.00 64.21 63.01 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 1.81 0.00 -0.03 -3.46 7.64 -0.47 -4.97 113.62 114.14 2kay n SER 51 Ca 0.03 0.00 -0.14 0.00 1.01 0.00 0.00 58.87 59.77 2kay n SER 51 Cb 0.33 0.07 -0.03 0.00 -1.01 0.00 0.00 64.21 63.58 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 1.29 0.00 0.44 2.04 -0.73 -0.80 117.51 119.76 2kay h ILE 52 Ca 0.00 -1.87 -0.07 0.00 1.00 0.00 0.00 64.86 63.92 2kay h ILE 52 Cb 0.00 1.83 -0.01 0.00 -0.74 0.00 0.00 36.82 37.90 2kay h ILE 52 CO 0.00 0.60 -0.36 0.44 0.00 0.00 0.00 178.15 178.82 2kay h ASP 53 N 0.54 0.00 0.25 1.72 5.19 -1.82 0.18 116.42 122.48 2kay h ASP 53 Ca -0.02 0.00 -0.30 0.00 -0.62 0.00 0.00 57.03 56.09 2kay h ASP 53 Cb 1.25 0.00 0.03 0.00 0.18 0.00 0.00 39.33 40.79 2kay h ASP 53 CO 0.13 0.31 -1.30 -0.78 -3.12 0.00 0.00 179.24 174.48 2kay h ASP 54 N 0.00 0.79 -0.56 6.45 3.58 -1.83 -2.40 116.42 122.44 2kay h ASP 54 Ca -0.01 -0.77 0.04 0.00 0.42 0.00 0.00 57.03 56.71 2kay h ASP 54 Cb 1.24 -0.25 -0.04 0.00 1.72 0.00 0.00 39.33 42.00 2kay h ASP 54 CO 0.04 1.59 0.32 0.25 -2.88 0.00 0.00 179.24 178.55 2kay h LEU 55 N 0.21 0.49 -0.82 2.28 7.12 -1.04 0.13 115.31 123.67 2kay h LEU 55 Ca -0.20 0.02 0.03 0.00 0.13 0.00 0.00 57.88 57.86 2kay h LEU 55 Cb 1.98 -0.08 -0.05 0.00 -0.53 0.00 0.00 40.66 41.98 2kay h LEU 55 CO 0.24 0.33 0.53 -0.03 -0.13 0.00 0.00 178.44 179.39 2kay h MET 56 N 0.61 1.01 0.00 1.25 4.05 -0.70 -0.62 114.93 120.53 2kay h MET 56 Ca 0.24 -0.06 -0.02 0.00 -0.28 0.00 0.00 59.70 59.58 2kay h MET 56 Cb 0.09 -0.23 -0.00 0.00 -0.80 0.00 0.00 31.60 30.66 2kay h MET 56 CO -0.13 0.67 -0.09 -0.22 0.23 0.00 0.00 176.91 177.36 2kay h LYS 57 N 1.04 0.00 -0.04 0.39 3.11 -0.85 0.74 116.57 120.96 2kay h LYS 57 Ca 0.32 0.00 -0.18 0.00 -2.81 0.00 0.00 60.65 57.99 2kay h LYS 57 Cb -0.02 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 31.20 2kay h LYS 57 CO -0.10 0.09 -0.75 1.03 -2.81 0.00 0.00 179.45 176.91 2kay h SER 58 N 0.00 0.30 0.00 4.20 0.87 0.51 -3.37 113.55 116.05 2kay h SER 58 Ca -0.00 -0.21 -0.01 0.00 -1.23 0.00 0.00 61.79 60.34 2kay h SER 58 Cb 0.27 -0.09 -0.00 0.00 -0.44 0.00 0.00 62.40 62.14 2kay h SER 58 CO 0.01 0.94 -0.09 -0.07 -0.53 0.00 0.00 176.83 177.10 2kay h LEU 59 N 0.16 0.00 -9.68 2.23 4.07 -0.51 -3.47 115.31 108.12 2kay h LEU 59 Ca -0.03 -0.79 -0.52 0.00 0.08 0.00 0.00 57.88 56.62 2kay h LEU 59 Cb 1.32 0.00 0.02 0.00 1.08 0.00 0.00 40.66 43.08 2kay h LEU 59 CO 0.12 0.95 0.55 -0.62 -1.08 0.00 0.00 178.44 178.36 2kay s ASP 60 N -6.14 7.09 -0.15 -0.43 2.15 0.18 -4.63 116.67 114.74 2kay s ASP 60 Ca -0.16 2.25 0.01 0.00 0.43 0.00 0.00 52.55 55.07 2kay s ASP 60 Cb -0.02 -2.61 -0.10 0.00 -0.30 0.00 0.00 42.92 39.90 2kay s ASP 60 CO 0.57 -0.36 -0.14 0.29 -0.17 0.00 0.00 175.17 175.36 2kay n LYS 61 N 2.36 0.37 0.01 4.34 4.76 -1.26 -4.80 118.16 123.94 2kay n LYS 61 Ca 0.04 0.09 0.11 0.00 -2.87 0.00 0.00 58.31 55.68 2kay n LYS 61 Cb 0.45 -1.29 0.12 0.00 -1.84 0.00 0.00 35.03 32.47 2kay n LYS 61 CO 0.00 0.00 0.00 0.27 -1.37 0.00 0.00 177.40 176.30 2kay n ASN 62 N -2.97 0.64 -0.48 4.39 6.94 -1.26 -5.00 115.26 117.53 2kay n ASN 62 Ca -0.27 -0.39 -0.04 0.00 -0.02 0.00 0.00 54.58 53.86 2kay n ASN 62 Cb 0.78 0.52 -0.00 0.00 -2.36 0.00 0.00 39.78 38.72 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 -1.62 -1.99 0.04 0.53 2.88 -1.26 -4.96 113.62 107.24 2kay n SER 63 Ca 0.04 -0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.70 2kay n SER 63 Cb 0.36 -1.39 0.13 0.00 -0.75 0.00 0.00 64.21 62.57 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 1.20 0.65 -0.09 -3.46 5.75 -1.26 -4.97 116.55 114.37 2kay n ASP 64 Ca -0.05 -0.02 -0.01 0.00 -0.01 0.00 0.00 54.79 54.70 2kay n ASP 64 Cb 0.54 0.37 -0.01 0.00 -1.03 0.00 0.00 41.12 40.99 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 -2.00 -0.34 -4.23 0.11 7.27 -1.26 -5.04 117.38 111.89 2kay n GLN 65 Ca 0.03 0.26 -0.20 0.00 0.07 0.00 0.00 57.00 57.17 2kay n GLN 65 Cb 0.43 -3.66 -0.16 0.00 2.41 0.00 0.00 30.24 29.26 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 -0.98 0.85 -0.44 3.69 0.41 -1.26 -2.85 118.70 118.12 2kay s GLU 66 Ca 0.00 -0.17 -0.16 0.00 -0.41 0.00 0.00 54.97 54.23 2kay s GLU 66 Cb 0.00 -0.82 0.04 0.00 -1.78 0.00 0.00 34.13 31.57 2kay s GLU 66 CO 0.00 -0.01 0.38 0.42 -0.49 0.00 0.00 175.26 175.56 2kay s ILE 67 N 0.64 5.19 0.91 -1.63 -1.09 0.17 -4.85 121.20 120.54 2kay s ILE 67 Ca -0.09 -0.75 -0.11 0.00 -2.23 0.00 0.00 60.65 57.48 2kay s ILE 67 Cb -0.12 -4.05 0.14 0.00 -1.58 0.00 0.00 42.46 36.85 2kay s ILE 67 CO 0.00 -0.47 1.11 -1.81 -1.23 0.00 0.00 174.94 172.55 2kay s ASP 68 N 2.13 3.11 0.38 3.58 1.01 -1.26 -0.88 116.67 124.73 2kay s ASP 68 Ca 0.07 1.96 0.16 0.00 0.71 0.00 0.00 52.55 55.45 2kay s ASP 68 Cb -0.21 -2.49 1.05 0.00 1.01 0.00 0.00 42.92 42.28 2kay s ASP 68 CO 0.09 -2.94 1.76 0.15 0.21 0.00 0.00 175.17 174.44 2kay h PHE 69 N -1.76 0.76 0.00 4.23 3.04 -1.88 0.15 116.94 121.47 2kay h PHE 69 Ca -0.46 0.03 -0.05 0.00 3.98 0.00 0.00 57.97 61.46 2kay h PHE 69 Cb 1.27 -0.22 -0.01 0.00 2.56 0.00 0.00 35.95 39.55 2kay h PHE 69 CO 0.49 0.06 -0.26 0.87 -2.02 0.00 0.00 178.31 177.45 2kay h LYS 70 N 0.44 0.00 0.01 1.11 1.79 -1.92 -2.82 116.57 115.18 2kay h LYS 70 Ca 0.61 0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 59.08 2kay h LYS 70 Cb 1.44 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.09 2kay h LYS 70 CO -0.35 0.26 -0.00 0.93 -1.08 0.00 0.00 179.45 179.21 2kay h GLU 71 N 0.00 -0.01 -0.25 3.15 5.08 -1.28 -3.33 114.58 117.93 2kay h GLU 71 Ca -0.00 0.00 0.07 0.00 -1.00 0.00 0.00 59.36 58.43 2kay h GLU 71 Cb 1.11 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.35 2kay h GLU 71 CO 0.03 0.83 0.54 -0.92 -1.00 0.00 0.00 179.01 178.50 2kay h TYR 72 N -0.95 0.00 -0.73 4.33 3.20 -0.90 0.43 116.97 122.35 2kay h TYR 72 Ca -0.00 0.00 0.17 0.00 3.14 0.00 0.00 58.73 62.04 2kay h TYR 72 Cb 0.85 0.00 -0.04 0.00 1.54 0.00 0.00 36.73 39.07 2kay h TYR 72 CO 0.23 0.00 0.50 0.77 -1.64 0.00 0.00 178.16 178.02 2kay h SER 73 N 0.00 0.22 1.10 -2.11 0.02 -1.61 -1.59 113.55 109.58 2kay h SER 73 Ca 0.12 0.02 -0.09 0.00 -0.84 0.00 0.00 61.79 60.99 2kay h SER 73 Cb 1.20 -0.03 -0.01 0.00 0.14 0.00 0.00 62.40 63.70 2kay h SER 73 CO -0.00 0.11 -0.45 1.62 -1.14 0.00 0.00 176.83 176.97 2kay h VAL 74 N 0.23 0.90 0.79 2.27 3.04 -1.15 -2.77 116.25 119.57 2kay h VAL 74 Ca 0.36 -1.86 -0.04 0.00 -1.01 0.00 0.00 66.70 64.15 2kay h VAL 74 Cb 1.07 2.15 0.01 0.00 -2.01 0.00 0.00 31.29 32.51 2kay h VAL 74 CO -0.08 0.44 -0.38 0.15 -1.01 0.00 0.00 177.57 176.69 2kay h PHE 75 N 0.00 -0.99 -0.61 3.17 3.57 -1.46 -2.08 116.94 118.55 2kay h PHE 75 Ca -0.00 -0.02 0.11 0.00 3.53 0.00 0.00 57.97 61.58 2kay h PHE 75 Cb 1.12 0.33 -0.09 0.00 2.79 0.00 0.00 35.95 40.10 2kay h PHE 75 CO 0.00 -0.61 0.14 -0.07 -2.23 0.00 0.00 178.31 175.54 2kay h LEU 76 N -1.22 0.03 0.43 0.59 -0.00 -1.57 0.00 115.31 113.57 2kay h LEU 76 Ca -0.11 0.11 -0.01 0.00 -0.00 0.00 0.00 57.88 57.87 2kay h LEU 76 Cb 0.82 0.14 -0.03 0.00 -0.00 0.00 0.00 40.66 41.60 2kay h LEU 76 CO 0.18 0.02 -0.46 0.74 -0.00 0.00 0.00 178.44 178.92 2kay h THR 77 N 0.27 0.09 -0.64 0.22 2.02 -1.55 0.12 112.91 113.44 2kay h THR 77 Ca 0.32 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.52 2kay h THR 77 Cb 0.47 0.09 -0.04 0.00 -1.74 0.00 0.00 68.15 66.93 2kay h THR 77 CO -0.40 0.00 0.41 -0.03 0.37 0.00 0.00 175.52 175.87 2kay h MET 78 N -0.91 0.78 -0.23 6.66 1.85 -0.79 -0.86 114.93 121.43 2kay h MET 78 Ca -0.04 -0.05 -0.03 0.00 -0.61 0.00 0.00 59.70 58.97 2kay h MET 78 Cb 0.81 -0.18 -0.01 0.00 0.43 0.00 0.00 31.60 32.65 2kay h MET 78 CO -0.08 0.52 0.04 1.25 -0.40 0.00 0.00 176.91 178.23 2kay h LEU 79 N 0.81 0.37 -0.69 3.39 7.12 -0.91 -0.85 115.31 124.54 2kay h LEU 79 Ca 0.25 -0.26 -0.05 0.00 0.13 0.00 0.00 57.88 57.95 2kay h LEU 79 Cb -0.02 -0.10 -0.03 0.00 -0.53 0.00 0.00 40.66 39.99 2kay h LEU 79 CO -0.09 0.54 0.22 0.00 -0.13 0.00 0.00 178.44 178.98 2kay h MET 81 N 1.01 1.14 -0.49 0.00 2.86 -1.08 -3.02 114.93 115.34 2kay h MET 81 Ca 0.22 -0.19 -0.07 0.00 -2.06 0.00 0.00 59.70 57.60 2kay h MET 81 Cb 0.29 -0.19 -0.02 0.00 0.06 0.00 0.00 31.60 31.74 2kay h MET 81 CO -0.01 0.91 0.02 0.00 1.06 0.00 0.00 176.91 178.88 2kay h ALA 82 N 1.24 1.12 0.00 6.32 0.00 -0.64 -2.51 119.26 124.79 2kay h ALA 82 Ca 0.26 -0.26 -0.03 0.00 0.00 0.00 0.00 54.91 54.88 2kay h ALA 82 Cb 0.18 -0.20 -0.00 0.00 0.00 0.00 0.00 17.79 17.77 2kay h ALA 82 CO -0.03 0.57 -0.16 1.88 0.00 0.00 0.00 179.25 181.51 2kay h TYR 83 N 0.75 0.00 -0.61 0.00 0.05 -1.12 -1.08 116.97 114.97 2kay h TYR 83 Ca 0.15 0.00 -0.09 0.00 0.05 0.00 0.00 58.73 58.84 2kay h TYR 83 Cb 0.43 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 38.15 2kay h TYR 83 CO 0.02 0.16 0.04 -0.97 -1.05 0.00 0.00 178.16 176.36 2kay h ASN 84 N 0.00 1.02 -0.16 3.88 -1.24 -1.34 -2.31 115.58 115.42 2kay h ASN 84 Ca -0.00 -0.29 -0.21 0.00 0.71 0.00 0.00 56.30 56.51 2kay h ASN 84 Cb 0.33 -0.27 0.01 0.00 0.73 0.00 0.00 38.32 39.11 2kay h ASN 84 CO 0.02 1.06 -0.70 -0.78 -1.29 0.00 0.00 177.43 175.74 2kay h ASP 85 N 0.95 0.92 -0.61 1.15 3.58 -1.43 -3.11 116.42 117.87 2kay h ASP 85 Ca 0.18 -0.57 0.11 0.00 0.42 0.00 0.00 57.03 57.16 2kay h ASP 85 Cb 0.51 -0.27 -0.08 0.00 1.72 0.00 0.00 39.33 41.21 2kay h ASP 85 CO 0.02 1.36 0.18 0.15 -2.88 0.00 0.00 179.24 178.08 2kay h PHE 86 N 0.57 0.31 0.00 0.28 3.04 -1.21 -1.52 116.94 118.41 2kay h PHE 86 Ca -0.03 0.03 -0.02 0.00 3.98 0.00 0.00 57.97 61.93 2kay h PHE 86 Cb 1.32 -0.05 -0.00 0.00 2.56 0.00 0.00 35.95 39.78 2kay h PHE 86 CO 0.08 0.03 -0.11 0.35 -2.02 0.00 0.00 178.31 176.65 2kay h PHE 87 N 0.34 0.00 0.00 0.41 3.57 -1.38 -1.94 116.94 117.94 2kay h PHE 87 Ca 0.32 0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.78 2kay h PHE 87 Cb 0.44 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 39.17 2kay h PHE 87 CO -0.20 0.11 -0.23 -0.07 -2.23 0.00 0.00 178.31 175.68 2kay h LEU 88 N 0.00 0.00 0.00 0.59 3.38 -1.22 -3.04 115.31 115.02 2kay h LEU 88 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 2kay h LEU 88 Cb 0.23 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.98 2kay h LEU 88 CO 0.01 0.14 -0.57 -0.62 0.09 0.00 0.00 178.44 177.50 2kay n GLU 89 N -3.10 0.01 0.03 1.13 -0.58 -0.78 -4.08 120.64 113.27 2kay n GLU 89 Ca 0.03 0.00 -0.21 0.00 -0.42 0.00 0.00 57.16 56.56 2kay n GLU 89 Cb 0.59 -1.51 -0.14 0.00 -0.57 0.00 0.00 31.44 29.81 2kay n GLU 89 CO 0.00 0.00 0.00 0.22 -0.48 0.00 0.00 177.13 176.87 2kay h ASP 90 N 0.00 0.42 -0.18 1.62 3.58 -1.46 -3.42 116.42 116.98 2kay h ASP 90 Ca 0.00 -0.89 -0.44 0.00 0.42 0.00 0.00 57.03 56.12 2kay h ASP 90 Cb 0.51 -0.14 -0.05 0.00 1.72 0.00 0.00 39.33 41.38 2kay h ASP 90 CO 0.00 1.52 1.50 0.59 -2.88 0.00 0.00 179.24 179.96 2kay n ASN 91 N -4.02 6.90 -0.13 2.28 5.03 -1.15 -5.12 115.26 119.04 2kay n ASN 91 Ca -0.20 -2.63 0.15 0.00 0.87 0.00 0.00 54.58 52.78 2kay n ASN 91 Cb 0.86 -1.45 0.83 0.00 -1.02 0.00 0.00 39.78 39.00 2kay n ASN 91 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72