#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 -3.65 0.03 1.02 -1.26 -5.18 120.64 111.59 2kay n GLU 2 Ca 0.00 0.00 -0.24 0.00 -0.02 0.00 0.00 57.16 56.90 2kay n GLU 2 Cb 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 31.44 31.43 2kay n GLU 2 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 2kay s THR 3 N 1.14 1.82 0.13 2.62 -4.23 -1.26 -4.98 115.64 110.88 2kay s THR 3 Ca 0.00 -1.36 0.21 0.00 -1.18 0.00 0.00 61.69 59.36 2kay s THR 3 Cb 0.00 -2.18 0.18 0.00 1.34 0.00 0.00 72.50 71.84 2kay s THR 3 CO 0.00 0.00 1.76 1.55 -0.54 0.00 0.00 174.62 177.39 2kay h PRO 4 N 0.62 0.00 -0.04 3.99 0.13 -2.03 -2.53 132.00 132.13 2kay h PRO 4 Ca -0.35 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.56 2kay h PRO 4 Cb 1.30 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.44 2kay h PRO 4 CO 0.53 0.30 -0.83 1.25 -0.23 0.00 0.00 178.00 179.02 2kay h LEU 5 N 0.00 0.81 -0.64 1.56 6.46 -1.98 -1.35 115.31 120.16 2kay h LEU 5 Ca -0.00 -0.71 0.02 0.00 -0.12 0.00 0.00 57.88 57.06 2kay h LEU 5 Cb 0.85 -0.24 -0.04 0.00 -0.73 0.00 0.00 40.66 40.50 2kay h LEU 5 CO 0.04 1.40 0.41 -0.08 -0.62 0.00 0.00 178.44 179.59 2kay h GLU 6 N 0.28 0.79 -0.14 1.25 4.22 -1.95 -1.75 114.58 117.28 2kay h GLU 6 Ca -0.09 -0.05 -0.10 0.00 0.08 0.00 0.00 59.36 59.20 2kay h GLU 6 Cb 1.49 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 30.55 2kay h GLU 6 CO 0.17 0.53 -0.36 0.87 -2.18 0.00 0.00 179.01 178.03 2kay h LYS 7 N 0.82 0.29 0.02 1.92 1.57 -1.49 -1.90 116.57 117.80 2kay h LYS 7 Ca 0.25 -0.13 -0.00 0.00 -1.87 0.00 0.00 60.65 58.90 2kay h LYS 7 Cb -0.04 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 32.27 2kay h LYS 7 CO -0.08 0.62 -0.01 0.00 -0.57 0.00 0.00 179.45 179.41 2kay h ALA 8 N 1.38 -0.03 -0.14 3.86 0.00 -0.68 0.61 119.26 124.26 2kay h ALA 8 Ca 0.03 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.78 2kay h ALA 8 Cb 0.76 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.55 2kay h ALA 8 CO 0.06 -0.49 -0.45 -0.07 0.00 0.00 0.00 179.25 178.29 2kay h LEU 9 N -0.08 0.35 -0.53 0.00 3.38 -1.31 -2.46 115.31 114.66 2kay h LEU 9 Ca -0.00 -0.16 0.04 0.00 0.09 0.00 0.00 57.88 57.84 2kay h LEU 9 Cb 0.07 -0.10 -0.04 0.00 0.09 0.00 0.00 40.66 40.68 2kay h LEU 9 CO 0.01 0.76 0.29 0.74 0.09 0.00 0.00 178.44 180.33 2kay h THR 10 N 0.27 1.00 -1.00 0.22 2.02 -1.23 -1.32 112.91 112.87 2kay h THR 10 Ca 0.02 -0.20 0.05 0.00 0.77 0.00 0.00 66.41 67.05 2kay h THR 10 Cb 0.90 0.38 -0.06 0.00 -1.74 0.00 0.00 68.15 67.63 2kay h THR 10 CO 0.07 0.10 0.65 0.74 0.37 0.00 0.00 175.52 177.46 2kay h THR 11 N 0.57 1.14 0.21 3.16 2.02 -0.44 0.13 112.91 119.70 2kay h THR 11 Ca 0.22 -0.42 -0.01 0.00 0.77 0.00 0.00 66.41 66.97 2kay h THR 11 Cb 0.09 -0.20 0.00 0.00 -1.74 0.00 0.00 68.15 66.30 2kay h THR 11 CO -0.13 0.23 -0.10 0.24 0.37 0.00 0.00 175.52 176.12 2kay h MET 12 N 1.23 -0.27 -0.79 6.66 2.07 -1.02 -0.32 114.93 122.50 2kay h MET 12 Ca 0.41 0.02 0.05 0.00 -2.07 0.00 0.00 59.70 58.11 2kay h MET 12 Cb 0.06 0.06 -0.05 0.00 -1.87 0.00 0.00 31.60 29.81 2kay h MET 12 CO -0.14 -0.08 0.52 0.28 1.07 0.00 0.00 176.91 178.55 2kay h VAL 13 N -0.41 1.07 0.46 -2.22 2.07 -0.80 0.67 116.25 117.08 2kay h VAL 13 Ca -0.03 -0.31 -0.02 0.00 0.82 0.00 0.00 66.70 67.16 2kay h VAL 13 Cb 0.32 0.10 0.00 0.00 -1.52 0.00 0.00 31.29 30.19 2kay h VAL 13 CO 0.05 0.16 -0.22 0.74 0.02 0.00 0.00 177.57 178.32 2kay h THR 14 N 0.89 0.39 -0.91 2.57 2.02 -0.60 0.20 112.91 117.47 2kay h THR 14 Ca 0.33 -0.50 0.03 0.00 0.77 0.00 0.00 66.41 67.04 2kay h THR 14 Cb 0.16 0.56 -0.05 0.00 -1.74 0.00 0.00 68.15 67.08 2kay h THR 14 CO -0.11 0.07 0.59 0.71 0.37 0.00 0.00 175.52 177.15 2kay h THR 15 N -0.97 1.16 0.42 3.16 1.35 -0.95 -0.62 112.91 116.45 2kay h THR 15 Ca -0.06 -0.39 -0.02 0.00 -0.55 0.00 0.00 66.41 65.38 2kay h THR 15 Cb 0.58 -0.09 0.00 0.00 -1.73 0.00 0.00 68.15 66.91 2kay h THR 15 CO 0.10 0.21 -0.20 0.15 -0.25 0.00 0.00 175.52 175.53 2kay h PHE 16 N 1.15 -0.52 -0.70 4.73 3.04 -0.84 0.14 116.94 123.94 2kay h PHE 16 Ca 0.36 -0.01 0.05 0.00 3.98 0.00 0.00 57.97 62.35 2kay h PHE 16 Cb -0.01 0.17 -0.04 0.00 2.56 0.00 0.00 35.95 38.63 2kay h PHE 16 CO -0.01 -0.32 0.46 1.25 -2.02 0.00 0.00 178.31 177.67 2kay h HIS 17 N -0.59 0.76 0.52 0.41 2.76 -0.92 0.37 115.15 118.45 2kay h HIS 17 Ca -0.06 0.02 -0.03 0.00 -2.20 0.00 0.00 60.37 58.11 2kay h HIS 17 Cb 0.43 -0.25 0.01 0.00 1.55 0.00 0.00 27.41 29.14 2kay h HIS 17 CO 0.12 0.42 -0.25 -0.22 -1.30 0.00 0.00 177.93 176.70 2kay h LYS 18 N 0.77 -0.67 -0.04 5.26 1.63 -1.07 -1.33 116.57 121.13 2kay h LYS 18 Ca 0.29 0.05 -0.12 0.00 -0.85 0.00 0.00 60.65 60.02 2kay h LYS 18 Cb 0.19 0.15 -0.01 0.00 -0.60 0.00 0.00 32.23 31.95 2kay h LYS 18 CO -0.09 -0.38 -0.54 1.88 -3.45 0.00 0.00 179.45 176.86 2kay h TYR 19 N -0.86 0.14 -0.81 1.91 -1.99 -0.69 -2.40 116.97 112.26 2kay h TYR 19 Ca -0.07 -0.05 0.05 0.00 2.00 0.00 0.00 58.73 60.66 2kay h TYR 19 Cb 0.60 -0.03 -0.05 0.00 2.00 0.00 0.00 36.73 39.25 2kay h TYR 19 CO -0.01 0.63 0.53 1.03 -0.00 0.00 0.00 178.16 180.35 2kay h SER 20 N 0.09 0.83 0.00 3.88 0.87 -0.30 -2.26 113.55 116.66 2kay h SER 20 Ca -0.00 -0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 2kay h SER 20 Cb 0.99 -0.18 0.00 0.00 -0.44 0.00 0.00 62.40 62.76 2kay h SER 20 CO 0.08 0.55 0.00 0.61 -0.53 0.00 0.00 176.83 177.54 2kay n GLY 21 N -1.42 -0.65 3.65 5.77 0.00 -0.50 -3.53 105.19 108.51 2kay n GLY 21 Ca 0.11 -0.04 -0.39 0.00 0.00 0.00 0.00 46.02 45.71 2kay n GLY 21 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2kay s ARG 22 N -2.00 4.12 0.49 1.61 0.52 -0.85 -4.87 118.95 117.97 2kay s ARG 22 Ca 0.10 0.17 0.00 0.00 -0.52 0.00 0.00 55.73 55.48 2kay s ARG 22 Cb 0.04 -3.58 0.00 0.00 0.52 0.00 0.00 34.95 31.93 2kay s ARG 22 CO 0.07 -0.14 0.00 0.39 0.02 0.00 0.00 175.30 175.65 2kay n GLU 23 N 4.83 -3.10 0.00 3.54 4.71 -1.26 -4.84 120.64 124.52 2kay n GLU 23 Ca -0.08 2.33 0.00 0.00 -0.01 0.00 0.00 57.16 59.40 2kay n GLU 23 Cb 0.51 -3.69 0.00 0.00 -1.01 0.00 0.00 31.44 27.24 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 -4.29 1.21 3.49 0.62 0.00 -1.26 -4.23 105.19 100.74 2kay n GLY 24 Ca -0.04 0.28 -0.27 0.00 0.00 0.00 0.00 46.02 45.99 2kay n GLY 24 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2kay n SER 25 N 10.02 1.44 0.00 1.61 7.64 -1.26 -5.02 113.62 128.05 2kay n SER 25 Ca 0.00 -3.25 0.05 0.00 1.01 0.00 0.00 58.87 56.68 2kay n SER 25 Cb 0.00 1.00 0.22 0.00 -1.01 0.00 0.00 64.21 64.42 2kay n SER 25 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20 2kay n LYS 26 N -0.98 0.01 0.02 1.43 4.81 -1.23 -2.28 118.16 119.94 2kay n LYS 26 Ca -0.07 0.32 -0.21 0.00 -0.87 0.00 0.00 58.31 57.47 2kay n LYS 26 Cb 0.64 -1.50 -0.14 0.00 0.02 0.00 0.00 35.03 34.04 2kay n LYS 26 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 2kay h LEU 27 N 0.00 0.43 -9.37 3.14 3.38 -1.91 -3.37 115.31 107.61 2kay h LEU 27 Ca 0.00 -0.88 -0.64 0.00 0.09 0.00 0.00 57.88 56.45 2kay h LEU 27 Cb 0.17 -0.14 -0.11 0.00 0.09 0.00 0.00 40.66 40.66 2kay h LEU 27 CO 0.00 1.58 -0.52 0.42 0.09 0.00 0.00 178.44 180.02 2kay s THR 28 N -2.47 5.20 -0.77 0.22 -4.23 -0.97 -4.76 115.64 107.86 2kay s THR 28 Ca -0.18 0.10 -0.21 0.00 -1.18 0.00 0.00 61.69 60.22 2kay s THR 28 Cb 0.04 -3.31 0.09 0.00 1.34 0.00 0.00 72.50 70.66 2kay s THR 28 CO 0.79 0.53 1.05 -0.76 -0.54 0.00 0.00 174.62 175.69 2kay s LEU 29 N -0.27 4.55 0.76 4.79 1.43 -0.18 -4.29 118.68 125.47 2kay s LEU 29 Ca 0.10 -1.37 -0.12 0.00 -1.03 0.00 0.00 54.13 51.71 2kay s LEU 29 Cb -0.12 -2.42 0.05 0.00 0.03 0.00 0.00 46.19 43.74 2kay s LEU 29 CO 0.01 -1.32 1.13 -0.44 0.23 0.00 0.00 176.35 175.95 2kay s SER 30 N 3.75 4.33 0.00 2.29 0.01 -1.26 -1.48 113.70 121.34 2kay s SER 30 Ca 0.27 2.03 0.00 0.00 1.31 0.00 0.00 55.95 59.56 2kay s SER 30 Cb -0.12 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.56 2kay s SER 30 CO 0.02 -2.15 0.76 -1.14 0.41 0.00 0.00 173.24 171.14 2kay n ARG 31 N -3.21 0.00 -0.11 12.44 0.63 0.26 -0.28 116.66 126.39 2kay n ARG 31 Ca 0.11 0.26 -0.23 0.00 -0.92 0.00 0.00 57.85 57.07 2kay n ARG 31 Cb 0.52 -1.73 -0.12 0.00 0.45 0.00 0.00 32.46 31.58 2kay n ARG 31 CO 0.00 0.00 0.00 1.63 -2.51 0.00 0.00 177.63 176.75 2kay n LYS 32 N -1.26 0.64 -0.19 -0.14 4.01 -1.26 -3.73 118.16 116.23 2kay n LYS 32 Ca 0.00 0.24 -0.01 0.00 -0.51 0.00 0.00 58.31 58.03 2kay n LYS 32 Cb 0.23 -1.56 0.09 0.00 -0.51 0.00 0.00 35.03 33.28 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 -0.39 0.39 -0.53 1.97 5.08 -0.98 -2.64 114.58 117.48 2kay h GLU 33 Ca -0.57 -0.02 -0.11 0.00 -1.00 0.00 0.00 59.36 57.65 2kay h GLU 33 Cb 1.78 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 30.92 2kay h GLU 33 CO -0.18 0.26 -0.11 1.25 -1.00 0.00 0.00 179.01 179.23 2kay h LEU 34 N 0.40 1.01 -0.56 1.33 5.85 -1.24 -1.58 115.31 120.51 2kay h LEU 34 Ca 0.28 -0.35 0.01 0.00 0.84 0.00 0.00 57.88 58.66 2kay h LEU 34 Cb 0.33 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 41.05 2kay h LEU 34 CO -0.28 1.13 0.36 0.50 -0.34 0.00 0.00 178.44 179.81 2kay h LYS 35 N 0.87 0.71 0.18 1.25 3.64 -1.58 0.47 116.57 122.11 2kay h LYS 35 Ca 0.13 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.46 2kay h LYS 35 Cb 0.68 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.34 2kay h LYS 35 CO 0.05 0.47 -0.09 1.49 -2.27 0.00 0.00 179.45 179.10 2kay h GLU 36 N 0.73 -0.23 -0.24 1.90 4.81 -1.41 -3.04 114.58 117.11 2kay h GLU 36 Ca 0.21 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.45 2kay h GLU 36 Cb -0.05 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.38 2kay h GLU 36 CO -0.06 -0.00 0.13 1.25 -0.73 0.00 0.00 179.01 179.59 2kay h LEU 37 N -0.44 0.30 -0.64 1.64 7.12 -1.01 -1.59 115.31 120.68 2kay h LEU 37 Ca -0.02 -0.09 0.13 0.00 0.13 0.00 0.00 57.88 58.03 2kay h LEU 37 Cb 0.34 -0.08 -0.10 0.00 -0.53 0.00 0.00 40.66 40.29 2kay h LEU 37 CO 0.04 0.30 0.06 0.40 -0.13 0.00 0.00 178.44 179.11 2kay h ILE 38 N 0.27 0.52 0.00 4.05 2.04 -1.04 -1.44 117.51 121.91 2kay h ILE 38 Ca 0.08 -0.06 0.00 0.00 1.00 0.00 0.00 64.86 65.88 2kay h ILE 38 Cb 0.07 0.33 0.00 0.00 -0.74 0.00 0.00 36.82 36.48 2kay h ILE 38 CO -0.01 0.03 0.00 1.17 0.00 0.00 0.00 178.15 179.34 2kay n LYS 39 N -5.23 0.13 0.14 2.37 3.00 -0.67 -0.24 118.16 117.65 2kay n LYS 39 Ca 0.10 0.26 -0.24 0.00 -0.00 0.00 0.00 58.31 58.43 2kay n LYS 39 Cb 0.37 -1.70 -0.15 0.00 0.00 0.00 0.00 35.03 33.55 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 0.00 0.54 0.00 1.64 1.79 -0.55 -3.27 116.57 116.73 2kay h LYS 40 Ca 0.00 -0.90 0.00 0.00 -2.18 0.00 0.00 60.65 57.57 2kay h LYS 40 Cb 0.45 0.33 0.00 0.00 -1.58 0.00 0.00 32.23 31.43 2kay h LYS 40 CO 0.00 1.43 0.00 -1.91 -1.08 0.00 0.00 179.45 177.89 2kay n GLU 41 N -3.76 0.00 -1.32 3.15 2.13 -0.75 -3.92 120.64 116.18 2kay n GLU 41 Ca -0.16 0.41 -0.38 0.00 0.66 0.00 0.00 57.16 57.69 2kay n GLU 41 Cb 1.07 -1.24 -0.02 0.00 0.27 0.00 0.00 31.44 31.52 2kay n GLU 41 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 2kay n LEU 42 N -1.74 6.46 0.11 4.31 4.77 0.66 -4.55 117.00 127.03 2kay n LEU 42 Ca 0.00 -3.72 -0.01 0.00 -0.03 0.00 0.00 56.01 52.25 2kay n LEU 42 Cb 0.00 -1.42 -0.02 0.00 -2.33 0.00 0.00 43.42 39.65 2kay n LEU 42 CO 0.00 0.98 0.35 0.00 -1.33 0.00 0.00 177.39 177.39 2kay n LEU 44 N -3.29 0.00 0.00 0.00 -0.00 -1.26 -4.67 117.00 107.78 2kay n LEU 44 Ca 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.02 2kay n LEU 44 Cb 0.80 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 44.22 2kay n LEU 44 CO 0.43 0.00 0.00 0.61 -0.00 0.00 0.00 177.39 178.43 2kay n GLY 45 N -0.79 2.91 3.91 1.47 0.00 -1.26 -5.07 105.19 106.36 2kay n GLY 45 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 2kay n GLY 45 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kay s GLU 46 N -0.49 1.78 -0.02 1.61 0.41 -1.26 -4.93 118.70 115.79 2kay s GLU 46 Ca 0.00 -0.04 -0.02 0.00 -0.41 0.00 0.00 54.97 54.51 2kay s GLU 46 Cb 0.00 -1.97 0.01 0.00 -1.78 0.00 0.00 34.13 30.39 2kay s GLU 46 CO 0.00 -1.68 0.04 -0.12 -0.49 0.00 0.00 175.26 173.01 2kay n MET 47 N -3.33 -1.87 -4.23 1.61 1.56 -1.26 -4.69 117.12 104.90 2kay n MET 47 Ca 0.09 1.69 -0.15 0.00 -0.27 0.00 0.00 57.70 59.06 2kay n MET 47 Cb 0.61 -2.25 -0.11 0.00 2.15 0.00 0.00 33.22 33.62 2kay n MET 47 CO 0.00 0.00 0.00 0.15 -0.73 0.00 0.00 175.97 175.39 2kay s LYS 48 N -1.26 1.01 0.00 2.12 3.01 -1.26 -5.03 119.74 118.32 2kay s LYS 48 Ca -0.04 -1.32 0.00 0.00 -1.01 0.00 0.00 55.97 53.60 2kay s LYS 48 Cb 0.00 -0.70 0.00 0.00 -1.01 0.00 0.00 37.83 36.12 2kay s LYS 48 CO 0.11 0.11 0.24 -1.91 0.51 0.00 0.00 175.35 174.41 2kay n GLU 49 N 0.19 0.00 0.22 1.68 4.07 -1.26 -1.44 120.64 124.10 2kay n GLU 49 Ca -0.13 0.24 0.15 0.00 -0.06 0.00 0.00 57.16 57.37 2kay n GLU 49 Cb 0.59 -0.41 0.72 0.00 -0.06 0.00 0.00 31.44 32.28 2kay n GLU 49 CO 0.00 0.00 0.00 0.77 -0.06 0.00 0.00 177.13 177.84 2kay h SER 50 N 0.00 0.00 1.27 4.31 0.02 -2.03 -0.02 113.55 117.10 2kay h SER 50 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2kay h SER 50 Cb 0.00 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.54 2kay h SER 50 CO 0.00 0.00 0.00 -1.28 -1.14 0.00 0.00 176.83 174.41 2kay h SER 51 N 0.00 0.00 0.74 3.07 0.87 -1.68 -3.28 113.55 113.28 2kay h SER 51 Ca 0.00 0.00 -0.16 0.00 -1.23 0.00 0.00 61.79 60.40 2kay h SER 51 Cb 0.22 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.16 2kay h SER 51 CO 0.00 0.00 -0.76 0.40 -0.53 0.00 0.00 176.83 175.94 2kay h ILE 52 N 0.00 1.54 0.00 2.23 2.04 -1.06 -2.49 117.51 119.77 2kay h ILE 52 Ca 0.00 -2.58 -0.05 0.00 1.00 0.00 0.00 64.86 63.23 2kay h ILE 52 Cb 0.63 2.39 -0.01 0.00 -0.74 0.00 0.00 36.82 39.10 2kay h ILE 52 CO 0.00 0.74 -0.42 -0.78 0.00 0.00 0.00 178.15 177.69 2kay h ASP 53 N 0.01 0.00 -0.27 1.72 3.58 -1.70 0.13 116.42 119.89 2kay h ASP 53 Ca -0.01 0.00 -0.08 0.00 0.42 0.00 0.00 57.03 57.36 2kay h ASP 53 Cb 1.34 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.38 2kay h ASP 53 CO 0.10 0.21 -0.16 -0.78 -2.88 0.00 0.00 179.24 175.73 2kay h ASP 54 N 0.00 0.60 -0.75 2.28 1.82 -1.68 -3.06 116.42 115.63 2kay h ASP 54 Ca -0.01 -0.43 -0.03 0.00 -0.39 0.00 0.00 57.03 56.16 2kay h ASP 54 Cb 1.17 -0.17 -0.04 0.00 0.68 0.00 0.00 39.33 40.98 2kay h ASP 54 CO 0.02 0.90 0.34 0.25 -1.61 0.00 0.00 179.24 179.15 2kay h LEU 55 N 0.31 1.01 0.01 2.28 5.85 -0.95 0.22 115.31 124.04 2kay h LEU 55 Ca 0.06 -0.13 0.03 0.00 0.84 0.00 0.00 57.88 58.68 2kay h LEU 55 Cb 0.69 -0.26 -0.05 0.00 0.37 0.00 0.00 40.66 41.40 2kay h LEU 55 CO 0.05 0.87 -0.39 0.24 -0.34 0.00 0.00 178.44 178.87 2kay h MET 56 N 1.10 -0.54 -0.23 1.25 2.86 -0.87 0.16 114.93 118.65 2kay h MET 56 Ca 0.26 0.04 0.03 0.00 -2.06 0.00 0.00 59.70 57.97 2kay h MET 56 Cb 0.15 0.12 -0.01 0.00 0.06 0.00 0.00 31.60 31.92 2kay h MET 56 CO -0.03 -0.36 0.16 -0.22 1.06 0.00 0.00 176.91 177.52 2kay h LYS 57 N -0.56 0.17 0.00 1.72 3.11 -1.26 -1.20 116.57 118.56 2kay h LYS 57 Ca 0.05 -0.01 -0.19 0.00 -2.81 0.00 0.00 60.65 57.69 2kay h LYS 57 Cb 0.63 -0.04 -0.03 0.00 -1.00 0.00 0.00 32.23 31.79 2kay h LYS 57 CO -0.30 0.11 -1.38 0.77 -2.81 0.00 0.00 179.45 175.85 2kay h SER 58 N 0.17 0.00 -0.36 4.20 0.02 -0.10 -3.23 113.55 114.25 2kay h SER 58 Ca 0.10 0.00 -0.06 0.00 -0.84 0.00 0.00 61.79 60.99 2kay h SER 58 Cb 0.18 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.70 2kay h SER 58 CO -0.02 0.69 -0.02 -0.07 -1.14 0.00 0.00 176.83 176.27 2kay h LEU 59 N 0.00 0.64 -9.99 5.07 4.07 -0.53 -3.45 115.31 111.11 2kay h LEU 59 Ca -0.17 -0.32 -0.56 0.00 0.08 0.00 0.00 57.88 56.91 2kay h LEU 59 Cb 1.67 -0.17 0.15 0.00 1.08 0.00 0.00 40.66 43.39 2kay h LEU 59 CO 0.06 0.81 0.50 0.47 -1.08 0.00 0.00 178.44 179.19 2kay n ASP 60 N -4.47 2.25 -0.17 -0.43 8.00 -0.47 -4.58 116.55 116.69 2kay n ASP 60 Ca -0.02 0.94 0.06 0.00 0.71 0.00 0.00 54.79 56.48 2kay n ASP 60 Cb 0.29 -1.53 0.10 0.00 -0.02 0.00 0.00 41.12 39.95 2kay n ASP 60 CO 0.00 0.00 0.00 0.29 -0.39 0.00 0.00 177.20 177.10 2kay n LYS 61 N -1.06 2.24 0.00 -1.24 4.01 -1.26 -4.82 118.16 116.03 2kay n LYS 61 Ca 0.12 -2.14 0.00 0.00 -0.51 0.00 0.00 58.31 55.78 2kay n LYS 61 Cb 0.45 -1.32 0.00 0.00 -0.51 0.00 0.00 35.03 33.65 2kay n LYS 61 CO 0.00 0.00 0.00 0.27 -1.11 0.00 0.00 177.40 176.56 2kay n ASN 62 N -0.82 0.06 -0.28 4.39 6.94 -1.26 -5.14 115.26 119.14 2kay n ASN 62 Ca 0.10 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.66 2kay n ASN 62 Cb 0.49 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.91 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 -2.42 -0.44 0.00 0.53 2.88 -1.26 -5.17 113.62 107.73 2kay n SER 63 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 2kay n SER 63 Cb 0.05 -0.22 0.00 0.00 -0.75 0.00 0.00 64.21 63.29 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 0.00 1.31 -0.94 -3.46 5.68 -1.26 -5.07 116.55 112.82 2kay n ASP 64 Ca 0.00 0.00 0.01 0.00 -0.50 0.00 0.00 54.79 54.30 2kay n ASP 64 Cb 0.00 0.00 0.01 0.00 -1.14 0.00 0.00 41.12 39.99 2kay n ASP 64 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2kay n GLN 65 N 0.00 0.00 -3.79 0.11 6.02 -1.26 -5.04 117.38 113.43 2kay n GLN 65 Ca 0.00 -1.39 -0.13 0.00 -0.01 0.00 0.00 57.00 55.48 2kay n GLN 65 Cb 0.00 -0.24 -0.13 0.00 1.02 0.00 0.00 30.24 30.89 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 0.00 0.19 -0.14 -1.09 2.02 -1.26 -0.57 118.70 117.84 2kay s GLU 66 Ca 0.14 0.31 0.02 0.00 0.02 0.00 0.00 54.97 55.46 2kay s GLU 66 Cb 0.17 0.02 0.01 0.00 0.10 0.00 0.00 34.13 34.43 2kay s GLU 66 CO -0.07 -0.07 -0.20 0.42 0.02 0.00 0.00 175.26 175.35 2kay s ILE 67 N 0.45 1.96 0.39 -1.63 -1.09 -0.55 -4.97 121.20 115.77 2kay s ILE 67 Ca -0.03 -0.91 0.05 0.00 -2.23 0.00 0.00 60.65 57.53 2kay s ILE 67 Cb -0.04 -1.74 0.07 0.00 -1.58 0.00 0.00 42.46 39.16 2kay s ILE 67 CO -0.02 0.53 0.54 -0.90 -1.23 0.00 0.00 174.94 173.86 2kay n ASP 68 N 4.18 1.25 -0.25 3.58 5.75 -1.26 -1.01 116.55 128.80 2kay n ASP 68 Ca -0.20 -1.94 0.05 0.00 -0.01 0.00 0.00 54.79 52.70 2kay n ASP 68 Cb 0.51 -0.30 0.29 0.00 -1.03 0.00 0.00 41.12 40.59 2kay n ASP 68 CO 0.00 0.00 0.00 -0.26 -0.11 0.00 0.00 177.20 176.83 2kay h PHE 69 N -0.06 0.91 -0.02 2.11 -1.00 -1.97 0.30 116.94 117.21 2kay h PHE 69 Ca -0.18 0.02 -0.17 0.00 2.81 0.00 0.00 57.97 60.45 2kay h PHE 69 Cb 0.80 -0.30 -0.01 0.00 3.61 0.00 0.00 35.95 40.05 2kay h PHE 69 CO 0.00 0.48 -0.76 0.87 -1.61 0.00 0.00 178.31 177.28 2kay h LYS 70 N 0.90 0.15 0.26 1.51 1.57 -1.99 -0.93 116.57 118.04 2kay h LYS 70 Ca 0.35 -0.14 -0.01 0.00 -1.87 0.00 0.00 60.65 58.98 2kay h LYS 70 Cb 0.23 0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.58 2kay h LYS 70 CO -0.13 0.84 -0.12 0.93 -0.57 0.00 0.00 179.45 180.40 2kay h GLU 71 N 0.09 -0.34 -1.10 3.15 5.08 -1.76 -3.39 114.58 116.32 2kay h GLU 71 Ca -0.02 0.02 0.30 0.00 -1.00 0.00 0.00 59.36 58.66 2kay h GLU 71 Cb 1.34 0.08 -0.10 0.00 0.50 0.00 0.00 28.75 30.56 2kay h GLU 71 CO 0.11 -0.22 0.70 -0.92 -1.00 0.00 0.00 179.01 177.68 2kay h TYR 72 N -0.59 0.64 0.00 4.33 3.20 -0.40 0.03 116.97 124.18 2kay h TYR 72 Ca -0.04 0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.86 2kay h TYR 72 Cb 0.27 -0.18 0.00 0.00 1.54 0.00 0.00 36.73 38.36 2kay h TYR 72 CO 0.06 -0.01 0.00 0.77 -1.64 0.00 0.00 178.16 177.34 2kay h SER 73 N 0.32 0.00 1.24 -2.11 0.02 -1.35 -2.03 113.55 109.65 2kay h SER 73 Ca 0.65 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 61.56 2kay h SER 73 Cb 1.74 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 64.27 2kay h SER 73 CO -0.34 0.00 -0.16 1.62 -1.14 0.00 0.00 176.83 176.81 2kay h VAL 74 N 0.00 0.35 0.26 2.27 3.04 -1.18 -2.84 116.25 118.15 2kay h VAL 74 Ca 0.00 -1.09 -0.01 0.00 -1.01 0.00 0.00 66.70 64.58 2kay h VAL 74 Cb 0.48 1.84 0.00 0.00 -2.01 0.00 0.00 31.29 31.61 2kay h VAL 74 CO 0.00 0.16 -0.13 0.15 -1.01 0.00 0.00 177.57 176.74 2kay h PHE 75 N 0.00 -0.33 -0.75 3.17 3.57 -1.49 -1.67 116.94 119.44 2kay h PHE 75 Ca -0.00 -0.01 0.17 0.00 3.53 0.00 0.00 57.97 61.66 2kay h PHE 75 Cb 0.83 0.11 -0.05 0.00 2.79 0.00 0.00 35.95 39.63 2kay h PHE 75 CO 0.00 -0.20 0.51 1.37 -2.23 0.00 0.00 178.31 177.75 2kay h LEU 76 N -0.44 0.29 -0.54 0.59 -0.00 -1.71 -1.66 115.31 111.82 2kay h LEU 76 Ca -0.04 0.02 0.01 0.00 -0.00 0.00 0.00 57.88 57.88 2kay h LEU 76 Cb 0.27 -0.04 -0.03 0.00 -0.00 0.00 0.00 40.66 40.86 2kay h LEU 76 CO 0.06 0.14 0.35 0.74 -0.00 0.00 0.00 178.44 179.73 2kay h THR 77 N 0.30 1.11 -0.70 0.15 2.02 -1.40 0.65 112.91 115.04 2kay h THR 77 Ca 0.37 -0.24 0.00 0.00 0.77 0.00 0.00 66.41 67.31 2kay h THR 77 Cb 1.00 0.34 -0.03 0.00 -1.74 0.00 0.00 68.15 67.72 2kay h THR 77 CO -0.10 0.13 0.46 0.24 0.37 0.00 0.00 175.52 176.62 2kay h MET 78 N 0.71 0.93 0.00 6.66 2.86 -0.32 -1.36 114.93 124.41 2kay h MET 78 Ca 0.21 -0.06 -0.00 0.00 -2.06 0.00 0.00 59.70 57.78 2kay h MET 78 Cb -0.05 -0.21 0.00 0.00 0.06 0.00 0.00 31.60 31.40 2kay h MET 78 CO -0.06 0.63 -0.00 -0.07 1.06 0.00 0.00 176.91 178.47 2kay h LEU 79 N 0.95 -0.00 -1.78 1.22 3.38 -1.33 -2.62 115.31 115.13 2kay h LEU 79 Ca 0.26 -0.33 -0.03 0.00 0.09 0.00 0.00 57.88 57.87 2kay h LEU 79 Cb -0.09 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.66 2kay h LEU 79 CO -0.05 0.33 -0.16 0.00 0.09 0.00 0.00 178.44 178.65 2kay h MET 81 N 0.00 0.79 -0.33 0.00 2.86 -1.25 -3.16 114.93 113.83 2kay h MET 81 Ca -0.00 -0.59 -0.06 0.00 -2.06 0.00 0.00 59.70 56.99 2kay h MET 81 Cb 0.34 0.10 -0.01 0.00 0.06 0.00 0.00 31.60 32.09 2kay h MET 81 CO 0.02 1.20 -0.02 0.00 1.06 0.00 0.00 176.91 179.17 2kay h ALA 82 N 0.65 0.45 0.00 6.32 0.00 -0.80 -2.50 119.26 123.38 2kay h ALA 82 Ca -0.03 -0.26 -0.00 0.00 0.00 0.00 0.00 54.91 54.62 2kay h ALA 82 Cb 1.31 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.97 2kay h ALA 82 CO 0.14 0.23 -0.02 1.88 0.00 0.00 0.00 179.25 181.49 2kay h TYR 83 N 0.40 0.00 0.14 0.00 0.05 -1.36 -2.01 116.97 114.20 2kay h TYR 83 Ca 0.09 0.00 -0.01 0.00 0.05 0.00 0.00 58.73 58.86 2kay h TYR 83 Cb 0.49 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.23 2kay h TYR 83 CO 0.04 0.02 -0.07 -0.97 -1.05 0.00 0.00 178.16 176.13 2kay h ASN 84 N 0.00 -0.16 0.04 3.88 -0.73 -1.41 -2.43 115.58 114.77 2kay h ASN 84 Ca -0.00 -0.23 0.01 0.00 1.87 0.00 0.00 56.30 57.94 2kay h ASN 84 Cb 0.06 0.04 -0.01 0.00 0.27 0.00 0.00 38.32 38.68 2kay h ASN 84 CO 0.00 0.15 -0.07 -0.78 -0.37 0.00 0.00 177.43 176.37 2kay h ASP 85 N -0.49 -0.18 -0.61 1.15 1.82 -1.43 -3.04 116.42 113.64 2kay h ASP 85 Ca -0.02 0.02 0.12 0.00 -0.39 0.00 0.00 57.03 56.76 2kay h ASP 85 Cb 0.38 0.07 -0.09 0.00 0.68 0.00 0.00 39.33 40.37 2kay h ASP 85 CO 0.03 -0.10 0.09 0.15 -1.61 0.00 0.00 179.24 177.80 2kay h PHE 86 N -0.14 0.13 -0.27 0.28 3.04 -1.43 -1.40 116.94 117.15 2kay h PHE 86 Ca 0.01 0.04 -0.05 0.00 3.98 0.00 0.00 57.97 61.95 2kay h PHE 86 Cb 0.15 0.03 -0.02 0.00 2.56 0.00 0.00 35.95 38.67 2kay h PHE 86 CO -0.12 -0.08 -0.06 0.35 -2.02 0.00 0.00 178.31 176.38 2kay h PHE 87 N 0.21 0.46 0.00 0.41 3.57 -1.34 -2.24 116.94 118.01 2kay h PHE 87 Ca 0.32 -0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.77 2kay h PHE 87 Cb 0.50 -0.13 0.00 0.00 2.79 0.00 0.00 35.95 39.11 2kay h PHE 87 CO -0.28 0.50 0.00 -0.07 -2.23 0.00 0.00 178.31 176.23 2kay h LEU 88 N 0.41 0.00 0.00 0.59 3.38 -1.15 -2.04 115.31 116.50 2kay h LEU 88 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 2kay h LEU 88 Cb 0.38 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.13 2kay h LEU 88 CO 0.02 0.00 -1.18 -0.62 0.09 0.00 0.00 178.44 176.75 2kay n GLU 89 N -2.84 0.25 -0.11 1.13 -0.58 -0.99 -4.53 120.64 112.97 2kay n GLU 89 Ca 0.03 -0.04 -0.21 0.00 -0.42 0.00 0.00 57.16 56.52 2kay n GLU 89 Cb 0.38 -1.54 -0.09 0.00 -0.57 0.00 0.00 31.44 29.61 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 -1.85 1.88 -1.84 1.62 2.03 -0.88 -4.45 116.55 113.07 2kay n ASP 90 Ca 0.02 0.42 -0.10 0.00 0.52 0.00 0.00 54.79 55.65 2kay n ASP 90 Cb 0.42 -0.90 -0.04 0.00 -0.72 0.00 0.00 41.12 39.88 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 -4.41 5.71 0.00 1.67 5.03 -0.78 -5.10 115.26 117.38 2kay n ASN 91 Ca -0.34 -2.67 0.08 0.00 0.87 0.00 0.00 54.58 52.52 2kay n ASN 91 Cb 0.67 -1.20 0.46 0.00 -1.02 0.00 0.00 39.78 38.68 2kay n ASN 91 CO 0.00 0.00 0.00 0.29 -1.83 0.00 0.00 177.26 175.72