#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kxe s PRO 3 N 0.00 3.08 0.02 -1.58 0.02 -1.26 -4.91 135.00 130.36 3kxe s PRO 3 Ca 0.00 -0.08 -0.24 0.00 0.02 0.00 0.00 61.00 60.70 3kxe s PRO 3 Cb 0.00 -2.36 0.05 0.00 0.02 0.00 0.00 34.50 32.21 3kxe s PRO 3 CO 0.00 -0.50 0.54 1.52 -0.33 0.00 0.00 177.00 178.23 3kxe s TYR 4 N -2.84 -0.46 0.12 6.54 -0.85 -1.26 -4.60 117.35 114.00 3kxe s TYR 4 Ca 0.51 0.62 -0.18 0.00 -0.52 0.00 0.00 57.07 57.50 3kxe s TYR 4 Cb -0.10 0.34 -0.07 0.00 0.38 0.00 0.00 41.96 42.51 3kxe s TYR 4 CO 0.43 -0.61 0.60 0.50 -1.52 0.00 0.00 175.55 174.95 3kxe s ARG 5 N -2.01 4.17 -0.18 -3.49 3.52 0.15 -4.99 118.95 116.11 3kxe s ARG 5 Ca -0.08 0.72 0.01 0.00 -0.13 0.00 0.00 55.73 56.25 3kxe s ARG 5 Cb -0.01 -3.10 0.03 0.00 -1.56 0.00 0.00 34.95 30.32 3kxe s ARG 5 CO 0.02 0.55 -0.12 -1.17 -0.81 0.00 0.00 175.30 173.77 3kxe s LEU 6 N -1.49 2.06 0.53 -0.88 2.96 -1.26 -0.91 118.68 119.69 3kxe s LEU 6 Ca 0.34 -0.74 -0.21 0.00 -0.22 0.00 0.00 54.13 53.30 3kxe s LEU 6 Cb -0.18 -1.22 -0.06 0.00 0.50 0.00 0.00 46.19 45.23 3kxe s LEU 6 CO 0.20 -0.11 1.20 -0.94 -1.32 0.00 0.00 176.35 175.38 3kxe s SER 7 N 1.42 5.68 0.31 3.68 1.04 -0.55 -4.89 113.70 120.39 3kxe s SER 7 Ca 0.01 2.37 0.10 0.00 0.48 0.00 0.00 55.95 58.92 3kxe s SER 7 Cb -0.15 -2.60 0.48 0.00 0.10 0.00 0.00 66.02 63.85 3kxe s SER 7 CO -0.09 -1.26 1.69 0.03 0.98 0.00 0.00 173.24 174.59 3kxe h ARG 8 N 1.48 0.05 -0.34 4.02 3.08 -1.90 -1.71 114.38 119.06 3kxe h ARG 8 Ca -0.50 -0.03 -0.05 0.00 0.07 0.00 0.00 59.98 59.47 3kxe h ARG 8 Cb 1.27 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 31.31 3kxe h ARG 8 CO 0.58 0.55 -0.01 -0.09 -1.07 0.00 0.00 179.97 179.92 3kxe h ARG 9 N 0.04 0.54 0.00 0.04 9.65 -1.91 -1.49 114.38 121.25 3kxe h ARG 9 Ca -0.00 -0.12 -0.09 0.00 -1.10 0.00 0.00 59.98 58.66 3kxe h ARG 9 Cb 0.91 -0.08 -0.01 0.00 -1.39 0.00 0.00 29.97 29.40 3kxe h ARG 9 CO 0.07 0.58 -0.45 0.00 2.80 0.00 0.00 179.97 182.97 3kxe h ALA 10 N 1.48 1.02 -0.14 2.80 0.00 -1.46 0.12 119.26 123.08 3kxe h ALA 10 Ca 0.11 -0.41 -0.20 0.00 0.00 0.00 0.00 54.91 54.41 3kxe h ALA 10 Cb 0.35 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.08 3kxe h ALA 10 CO 0.01 0.56 -0.73 -0.22 0.00 0.00 0.00 179.25 178.87 3kxe h LYS 11 N 0.00 0.65 -0.27 0.00 1.63 -1.03 -1.67 116.57 115.87 3kxe h LYS 11 Ca -0.00 -0.51 -0.06 0.00 -0.85 0.00 0.00 60.65 59.22 3kxe h LYS 11 Cb 0.94 0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 32.65 3kxe h LYS 11 CO 0.06 1.13 -0.11 0.00 -3.45 0.00 0.00 179.45 177.08 3kxe h ALA 12 N 0.73 1.32 0.10 5.00 0.00 -0.64 -1.54 119.26 124.23 3kxe h ALA 12 Ca -0.04 -0.25 0.02 0.00 0.00 0.00 0.00 54.91 54.65 3kxe h ALA 12 Cb 1.33 -0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.95 3kxe h ALA 12 CO 0.14 0.46 -0.38 -0.44 0.00 0.00 0.00 179.25 179.04 3kxe h ASP 13 N 0.42 -1.10 -0.64 0.00 3.32 -0.47 0.21 116.42 118.15 3kxe h ASP 13 Ca 0.08 0.13 0.13 0.00 0.02 0.00 0.00 57.03 57.39 3kxe h ASP 13 Cb 0.44 0.42 -0.10 0.00 0.22 0.00 0.00 39.33 40.31 3kxe h ASP 13 CO 0.02 -0.45 0.08 -0.07 -1.72 0.00 0.00 179.24 177.10 3kxe h LEU 14 N -0.60 -0.14 0.56 1.55 4.07 -1.06 -0.25 115.31 119.45 3kxe h LEU 14 Ca 0.03 0.14 -0.02 0.00 0.08 0.00 0.00 57.88 58.11 3kxe h LEU 14 Cb 0.63 0.22 -0.01 0.00 1.08 0.00 0.00 40.66 42.59 3kxe h LEU 14 CO -0.23 -0.07 -0.37 0.44 -1.08 0.00 0.00 178.44 177.14 3kxe h ASP 15 N 0.19 -0.93 -1.00 -0.43 3.32 -0.75 0.32 116.42 117.14 3kxe h ASP 15 Ca 0.34 0.06 0.24 0.00 0.02 0.00 0.00 57.03 57.69 3kxe h ASP 15 Cb 0.56 0.28 -0.09 0.00 0.22 0.00 0.00 39.33 40.30 3kxe h ASP 15 CO -0.49 -0.56 0.64 0.44 -1.72 0.00 0.00 179.24 177.54 3kxe h ASP 16 N -0.89 0.52 -0.11 6.45 3.32 -0.35 0.44 116.42 125.80 3kxe h ASP 16 Ca -0.07 0.08 -0.15 0.00 0.02 0.00 0.00 57.03 56.91 3kxe h ASP 16 Cb 0.73 -0.01 0.01 0.00 0.22 0.00 0.00 39.33 40.28 3kxe h ASP 16 CO 0.06 0.14 -0.53 0.40 -1.72 0.00 0.00 179.24 177.58 3kxe h ILE 17 N 0.48 1.35 -0.43 0.35 2.04 -0.53 -1.71 117.51 119.06 3kxe h ILE 17 Ca 0.57 -1.84 0.01 0.00 1.00 0.00 0.00 64.86 64.60 3kxe h ILE 17 Cb 1.30 2.16 -0.02 0.00 -0.74 0.00 0.00 36.82 39.52 3kxe h ILE 17 CO -0.30 0.56 0.27 -0.25 0.00 0.00 0.00 178.15 178.43 3kxe h TRP 18 N 0.18 0.52 -0.10 1.37 2.91 0.12 -2.00 115.95 118.95 3kxe h TRP 18 Ca -0.04 0.01 0.02 0.00 1.13 0.00 0.00 58.89 60.02 3kxe h TRP 18 Cb 1.18 -0.17 -0.02 0.00 -0.51 0.00 0.00 29.16 29.63 3kxe h TRP 18 CO 0.11 0.32 -0.04 1.15 -1.03 0.00 0.00 178.44 178.94 3kxe h THR 19 N 0.56 0.85 0.07 2.65 2.02 -0.94 0.19 112.91 118.30 3kxe h THR 19 Ca 0.16 0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.35 3kxe h THR 19 Cb -0.04 0.85 -0.02 0.00 -1.74 0.00 0.00 68.15 67.21 3kxe h THR 19 CO -0.05 0.00 -0.11 0.22 0.37 0.00 0.00 175.52 175.95 3kxe h TYR 20 N -0.03 -0.29 -0.04 3.16 3.20 -1.08 0.17 116.97 122.07 3kxe h TYR 20 Ca 0.06 0.00 -0.17 0.00 3.14 0.00 0.00 58.73 61.76 3kxe h TYR 20 Cb 0.12 0.12 -0.01 0.00 1.54 0.00 0.00 36.73 38.49 3kxe h TYR 20 CO -0.16 -0.17 -0.73 0.66 -1.64 0.00 0.00 178.16 176.11 3kxe h SER 21 N -0.23 0.27 -0.56 -2.11 4.64 -1.27 0.58 113.55 114.86 3kxe h SER 21 Ca 0.02 -0.18 -0.07 0.00 -0.47 0.00 0.00 61.79 61.09 3kxe h SER 21 Cb 0.24 -0.08 -0.02 0.00 -0.31 0.00 0.00 62.40 62.23 3kxe h SER 21 CO -0.06 0.91 0.08 -0.08 -0.87 0.00 0.00 176.83 176.81 3kxe h GLU 22 N 0.15 0.94 -0.18 4.77 4.81 -0.36 0.45 114.58 125.16 3kxe h GLU 22 Ca -0.02 -0.26 -0.12 0.00 -0.13 0.00 0.00 59.36 58.82 3kxe h GLU 22 Cb 1.30 -0.11 -0.01 0.00 0.63 0.00 0.00 28.75 30.56 3kxe h GLU 22 CO 0.11 0.91 -0.42 0.37 -0.73 0.00 0.00 179.01 179.25 3kxe h GLN 23 N 0.83 0.41 0.14 1.92 4.15 -0.18 0.18 115.11 122.56 3kxe h GLN 23 Ca 0.17 -0.21 -0.31 0.00 0.77 0.00 0.00 58.65 59.08 3kxe h GLN 23 Cb 0.43 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.12 3kxe h GLN 23 CO 0.01 0.76 -1.49 -0.09 -1.93 0.00 0.00 178.83 176.10 3kxe h ARG 24 N 0.34 0.29 0.00 1.69 1.12 -0.66 -3.42 114.38 113.74 3kxe h ARG 24 Ca 0.03 -0.49 0.00 0.00 -1.11 0.00 0.00 59.98 58.40 3kxe h ARG 24 Cb 0.88 0.18 0.00 0.00 -0.01 0.00 0.00 29.97 31.03 3kxe h ARG 24 CO 0.07 1.18 0.00 0.91 -3.11 0.00 0.00 179.97 179.02 3kxe n TRP 25 N -3.50 0.00 0.00 2.20 8.01 0.16 -5.07 117.44 119.24 3kxe n TRP 25 Ca -0.16 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.03 3kxe n TRP 25 Cb 1.05 0.00 0.00 0.00 -2.01 0.00 0.00 31.31 30.35 3kxe n TRP 25 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.69 177.09 3kxe n GLY 26 N 0.33 0.73 0.22 6.99 0.00 0.05 -4.61 105.19 108.90 3kxe n GLY 26 Ca 0.00 -1.91 -0.15 0.00 0.00 0.00 0.00 46.02 43.97 3kxe n GLY 26 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 3kxe h VAL 27 N 0.00 1.30 -0.67 1.61 -1.51 -1.90 -1.35 116.25 113.74 3kxe h VAL 27 Ca 0.00 -1.96 0.11 0.00 -1.23 0.00 0.00 66.70 63.62 3kxe h VAL 27 Cb 0.00 1.94 -0.08 0.00 -2.13 0.00 0.00 31.29 31.02 3kxe h VAL 27 CO 0.00 0.62 0.26 -0.33 -1.23 0.00 0.00 177.57 176.89 3kxe h GLU 28 N 0.50 0.42 0.09 5.19 3.07 -1.98 -0.16 114.58 121.71 3kxe h GLU 28 Ca -0.03 -0.03 -0.23 0.00 -0.50 0.00 0.00 59.36 58.57 3kxe h GLU 28 Cb 1.33 -0.10 0.02 0.00 -0.84 0.00 0.00 28.75 29.17 3kxe h GLU 28 CO 0.14 0.28 -0.96 1.96 -1.40 0.00 0.00 179.01 179.03 3kxe h GLN 29 N 0.44 0.49 -0.73 2.33 7.50 -1.80 -2.47 115.11 120.87 3kxe h GLN 29 Ca 0.35 -0.65 0.05 0.00 0.50 0.00 0.00 58.65 58.90 3kxe h GLN 29 Cb 0.46 0.21 -0.05 0.00 0.05 0.00 0.00 27.48 28.15 3kxe h GLN 29 CO -0.34 1.27 0.44 0.00 -1.50 0.00 0.00 178.83 178.70 3kxe h ALA 30 N 0.24 0.98 -0.22 3.87 0.00 -1.01 -0.64 119.26 122.47 3kxe h ALA 30 Ca -0.15 -0.00 -0.13 0.00 0.00 0.00 0.00 54.91 54.63 3kxe h ALA 30 Cb 1.69 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 19.28 3kxe h ALA 30 CO 0.18 0.16 -0.40 0.00 0.00 0.00 0.00 179.25 179.20 3kxe h ALA 31 N 1.35 0.90 -0.19 0.00 0.00 -1.03 -0.61 119.26 119.67 3kxe h ALA 31 Ca 0.31 -0.43 -0.20 0.00 0.00 0.00 0.00 54.91 54.59 3kxe h ALA 31 Cb 0.13 -0.11 0.01 0.00 0.00 0.00 0.00 17.79 17.82 3kxe h ALA 31 CO -0.16 0.63 -0.68 -0.44 0.00 0.00 0.00 179.25 178.61 3kxe h ASP 32 N 0.43 0.93 -0.56 0.00 5.19 -1.17 -1.81 116.42 119.42 3kxe h ASP 32 Ca 0.04 -0.60 -0.05 0.00 -0.62 0.00 0.00 57.03 55.80 3kxe h ASP 32 Cb 0.88 -0.27 -0.02 0.00 0.18 0.00 0.00 39.33 40.10 3kxe h ASP 32 CO 0.07 1.37 0.17 0.22 -3.12 0.00 0.00 179.24 177.95 3kxe h TYR 33 N 0.54 0.91 -0.56 4.55 3.20 -1.00 -1.17 116.97 123.45 3kxe h TYR 33 Ca -0.03 -0.10 0.08 0.00 3.14 0.00 0.00 58.73 61.82 3kxe h TYR 33 Cb 1.30 -0.26 -0.03 0.00 1.54 0.00 0.00 36.73 39.28 3kxe h TYR 33 CO 0.09 0.77 0.37 0.00 -1.64 0.00 0.00 178.16 177.75 3kxe h ALA 34 N 1.04 1.96 -0.19 1.82 0.00 -1.10 -1.81 119.26 120.98 3kxe h ALA 34 Ca 0.18 -0.01 -0.19 0.00 0.00 0.00 0.00 54.91 54.88 3kxe h ALA 34 Cb 0.29 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.99 3kxe h ALA 34 CO -0.00 -0.07 -0.65 0.00 0.00 0.00 0.00 179.25 178.52 3kxe h ARG 35 N 0.43 0.72 -0.85 0.00 3.08 -0.60 0.66 114.38 117.82 3kxe h ARG 35 Ca 0.25 -0.51 0.04 0.00 0.07 0.00 0.00 59.98 59.83 3kxe h ARG 35 Cb 0.43 0.08 -0.06 0.00 0.08 0.00 0.00 29.97 30.51 3kxe h ARG 35 CO -0.07 1.14 0.54 0.93 -1.07 0.00 0.00 179.97 181.44 3kxe h GLU 36 N 0.52 0.99 -0.57 0.04 4.39 -0.70 -1.02 114.58 118.24 3kxe h GLU 36 Ca -0.02 -0.06 -0.11 0.00 0.34 0.00 0.00 59.36 59.52 3kxe h GLU 36 Cb 1.25 -0.22 -0.02 0.00 -0.10 0.00 0.00 28.75 29.66 3kxe h GLU 36 CO 0.13 0.66 -0.07 -0.07 -1.16 0.00 0.00 179.01 178.50 3kxe h LEU 37 N 1.02 1.04 -0.16 1.33 3.38 -1.13 -1.64 115.31 119.15 3kxe h LEU 37 Ca 0.35 -0.33 0.02 0.00 0.09 0.00 0.00 57.88 58.01 3kxe h LEU 37 Cb 0.07 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.52 3kxe h LEU 37 CO -0.14 1.13 0.05 -0.61 0.09 0.00 0.00 178.44 178.96 3kxe h GLN 38 N 0.94 0.12 -0.61 1.13 4.15 -0.42 -1.81 115.11 118.61 3kxe h GLN 38 Ca 0.15 -0.01 -0.06 0.00 0.77 0.00 0.00 58.65 59.51 3kxe h GLN 38 Cb 0.63 -0.03 -0.03 0.00 0.21 0.00 0.00 27.48 28.27 3kxe h GLN 38 CO 0.04 0.08 0.16 0.00 -1.93 0.00 0.00 178.83 177.18 3kxe h ALA 39 N 1.11 0.81 -0.46 3.38 0.00 -1.02 0.22 119.26 123.29 3kxe h ALA 39 Ca 0.07 -0.23 0.05 0.00 0.00 0.00 0.00 54.91 54.80 3kxe h ALA 39 Cb 0.05 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 17.56 3kxe h ALA 39 CO -0.08 0.51 0.20 1.15 0.00 0.00 0.00 179.25 181.03 3kxe h THR 40 N 0.89 0.92 -0.07 0.00 2.02 -1.04 -2.67 112.91 112.96 3kxe h THR 40 Ca 0.19 -0.14 -0.14 0.00 0.77 0.00 0.00 66.41 67.09 3kxe h THR 40 Cb 0.34 0.48 -0.01 0.00 -1.74 0.00 0.00 68.15 67.22 3kxe h THR 40 CO 0.00 0.07 -0.60 0.40 0.37 0.00 0.00 175.52 175.77 3kxe h ILE 41 N 0.41 1.39 0.00 3.11 2.04 -0.94 0.61 117.51 124.12 3kxe h ILE 41 Ca 0.21 -1.98 0.00 0.00 1.00 0.00 0.00 64.86 64.09 3kxe h ILE 41 Cb 0.15 2.00 0.00 0.00 -0.74 0.00 0.00 36.82 38.23 3kxe h ILE 41 CO -0.17 0.58 0.00 -0.62 0.00 0.00 0.00 178.15 177.94 3kxe n GLU 42 N -3.87 0.74 0.00 2.37 1.02 0.03 -1.80 120.64 119.13 3kxe n GLU 42 Ca -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.12 3kxe n GLU 42 Cb 0.61 -1.13 0.00 0.00 -0.02 0.00 0.00 31.44 30.90 3kxe n GLU 42 CO 0.00 0.00 0.00 -0.89 1.18 0.00 0.00 177.13 177.42 3kxe n ILE 44 N 0.88 0.00 -0.03 -3.67 5.41 0.20 -2.05 119.36 120.10 3kxe n ILE 44 Ca 0.00 0.00 -0.14 0.00 1.00 0.00 0.00 62.75 63.61 3kxe n ILE 44 Cb 0.37 0.00 -0.09 0.00 -0.71 0.00 0.00 39.64 39.21 3kxe n ILE 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3kxe h ALA 45 N 0.00 0.11 0.48 -1.39 0.00 -1.62 -1.76 119.26 115.07 3kxe h ALA 45 Ca 0.00 -0.40 -0.01 0.00 0.00 0.00 0.00 54.91 54.50 3kxe h ALA 45 Cb 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 3kxe h ALA 45 CO 0.00 0.08 -0.36 1.49 0.00 0.00 0.00 179.25 180.47 3kxe h GLU 46 N -0.27 -0.79 -3.11 0.00 4.57 -1.69 -3.37 114.58 109.93 3kxe h GLU 46 Ca -0.01 0.05 -0.62 0.00 -1.18 0.00 0.00 59.36 57.60 3kxe h GLU 46 Cb 0.86 0.18 -0.41 0.00 -0.16 0.00 0.00 28.75 29.21 3kxe h GLU 46 CO 0.05 -0.52 -0.64 -1.01 -1.18 0.00 0.00 179.01 175.70 3kxe s HIS 47 N -6.01 3.10 0.30 0.92 3.76 -1.23 -4.95 115.29 111.19 3kxe s HIS 47 Ca -0.17 -3.12 0.01 0.00 -0.15 0.00 0.00 55.06 51.63 3kxe s HIS 47 Cb 0.05 -2.52 0.49 0.00 1.11 0.00 0.00 32.58 31.70 3kxe s HIS 47 CO 0.63 -0.65 1.86 -1.00 -0.85 0.00 0.00 174.74 174.73 3kxe h PRO 48 N 5.88 0.73 -3.28 8.40 0.13 -1.48 -3.41 132.00 138.98 3kxe h PRO 48 Ca 0.07 -0.14 -0.07 0.00 -0.87 0.00 0.00 66.00 64.99 3kxe h PRO 48 Cb 0.82 -0.12 -0.00 0.00 0.13 0.00 0.00 31.00 31.83 3kxe h PRO 48 CO 0.66 0.67 0.87 0.41 -0.23 0.00 0.00 178.00 180.37 3kxe n GLY 49 N -0.92 1.70 0.36 1.56 0.00 -1.26 -4.94 105.19 101.68 3kxe n GLY 49 Ca 0.03 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.82 3kxe n GLY 49 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kxe n GLY 51 N 3.37 0.00 3.65 -0.02 0.00 -1.26 -5.00 105.19 105.93 3kxe n GLY 51 Ca 0.10 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.70 3kxe n GLY 51 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 3kxe s GLN 52 N -1.22 4.01 0.62 1.61 0.74 -1.03 -4.70 119.66 119.69 3kxe s GLN 52 Ca 0.00 2.26 -0.19 0.00 0.05 0.00 0.00 55.36 57.48 3kxe s GLN 52 Cb 0.00 -4.10 -0.02 0.00 1.10 0.00 0.00 33.01 29.99 3kxe s GLN 52 CO 0.00 -1.08 1.32 -1.25 -0.55 0.00 0.00 175.29 173.73 3kxe s PRO 53 N 4.52 2.71 -0.51 1.67 0.04 -1.26 -0.86 135.00 141.31 3kxe s PRO 53 Ca 0.82 2.13 0.07 0.00 0.04 0.00 0.00 61.00 64.06 3kxe s PRO 53 Cb -0.36 -1.97 0.24 0.00 0.04 0.00 0.00 34.50 32.45 3kxe s PRO 53 CO 0.35 -1.49 0.59 -3.47 0.04 0.00 0.00 177.00 173.01 3kxe n ASP 54 N -1.65 1.71 0.20 6.66 -0.08 0.11 -4.84 116.55 118.66 3kxe n ASP 54 Ca 0.14 -2.99 0.04 0.00 -1.51 0.00 0.00 54.79 50.48 3kxe n ASP 54 Cb 0.47 -0.65 0.42 0.00 2.34 0.00 0.00 41.12 43.69 3kxe n ASP 54 CO 0.00 0.00 0.00 -0.08 0.12 0.00 0.00 177.20 177.24 3kxe h GLU 55 N 4.34 0.00 0.00 -0.67 4.57 -1.76 -1.77 114.58 119.29 3kxe h GLU 55 Ca 0.15 0.00 -0.10 0.00 -1.18 0.00 0.00 59.36 58.23 3kxe h GLU 55 Cb 0.79 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 29.37 3kxe h GLU 55 CO 0.62 0.32 -0.46 -0.91 -1.18 0.00 0.00 179.01 177.40 3kxe h ASN 56 N 0.00 0.00 0.63 1.04 2.35 -1.94 -3.25 115.58 114.42 3kxe h ASN 56 Ca -0.00 0.00 -0.03 0.00 -0.55 0.00 0.00 56.30 55.72 3kxe h ASN 56 Cb 0.60 0.00 0.01 0.00 0.05 0.00 0.00 38.32 38.98 3kxe h ASN 56 CO 0.04 0.46 -0.31 0.25 -1.65 0.00 0.00 177.43 176.22 3kxe h LEU 57 N 0.00 -0.72 -7.09 1.61 5.85 -1.67 -3.42 115.31 109.88 3kxe h LEU 57 Ca -0.00 0.02 -0.03 0.00 0.84 0.00 0.00 57.88 58.71 3kxe h LEU 57 Cb 1.07 0.19 -0.23 0.00 0.37 0.00 0.00 40.66 42.05 3kxe h LEU 57 CO 0.06 -0.34 -0.11 -0.60 -0.34 0.00 0.00 178.44 177.11 3kxe s ARG 58 N -4.32 0.58 0.01 1.25 3.52 -0.95 -5.07 118.95 113.95 3kxe s ARG 58 Ca -0.12 1.06 -0.37 0.00 -0.13 0.00 0.00 55.73 56.17 3kxe s ARG 58 Cb 0.01 0.10 -0.16 0.00 -1.56 0.00 0.00 34.95 33.34 3kxe s ARG 58 CO 0.37 -0.16 1.52 0.00 -0.81 0.00 0.00 175.30 176.22 3kxe n ALA 59 N 4.34 -0.22 -0.14 6.12 0.00 -1.23 -1.97 120.51 127.42 3kxe n ALA 59 Ca -0.21 0.46 0.00 0.00 0.00 0.00 0.00 53.44 53.69 3kxe n ALA 59 Cb 0.57 -2.19 0.00 0.00 0.00 0.00 0.00 19.45 17.83 3kxe n ALA 59 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3kxe n GLY 60 N 3.20 0.69 3.81 0.00 0.00 -1.26 -5.03 105.19 106.59 3kxe n GLY 60 Ca 0.20 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.84 3kxe n GLY 60 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3kxe s TYR 61 N -2.40 3.71 0.16 1.61 2.02 -0.83 -4.35 117.35 117.27 3kxe s TYR 61 Ca 0.00 1.05 0.06 0.00 -0.37 0.00 0.00 57.07 57.80 3kxe s TYR 61 Cb 0.00 -2.40 -0.04 0.00 -0.40 0.00 0.00 41.96 39.12 3kxe s TYR 61 CO 0.00 0.53 -0.12 1.03 -1.57 0.00 0.00 175.55 175.42 3kxe s ARG 62 N -0.74 1.14 0.17 -0.62 0.52 -0.17 0.09 118.95 119.34 3kxe s ARG 62 Ca 0.26 -1.48 0.08 0.00 -0.52 0.00 0.00 55.73 54.06 3kxe s ARG 62 Cb -0.17 -0.80 -0.04 0.00 0.52 0.00 0.00 34.95 34.45 3kxe s ARG 62 CO 0.14 0.12 -0.16 -0.98 0.02 0.00 0.00 175.30 174.44 3kxe s ARG 63 N -3.63 1.24 -0.17 3.54 1.70 -0.04 -0.94 118.95 120.65 3kxe s ARG 63 Ca 0.18 -1.43 -0.04 0.00 -0.47 0.00 0.00 55.73 53.96 3kxe s ARG 63 Cb 0.01 -1.16 0.08 0.00 -0.57 0.00 0.00 34.95 33.31 3kxe s ARG 63 CO 0.03 0.22 0.28 0.00 -1.08 0.00 0.00 175.30 174.75 3kxe s ALA 65 N 2.43 3.31 -0.30 0.00 0.00 -1.26 -0.94 121.76 125.00 3kxe s ALA 65 Ca 0.04 -0.53 -0.04 0.00 0.00 0.00 0.00 51.96 51.43 3kxe s ALA 65 Cb -0.13 -2.66 0.17 0.00 0.00 0.00 0.00 23.12 20.49 3kxe s ALA 65 CO -0.11 -0.60 0.61 0.45 0.00 0.00 0.00 175.76 176.11 3kxe s SER 66 N -4.20 -1.27 1.84 0.00 0.15 0.36 -4.89 113.70 105.69 3kxe s SER 66 Ca 0.51 1.08 0.00 0.00 0.70 0.00 0.00 55.95 58.24 3kxe s SER 66 Cb -0.10 2.18 0.00 0.00 -1.71 0.00 0.00 66.02 66.39 3kxe s SER 66 CO 0.46 -0.25 0.00 0.61 1.20 0.00 0.00 173.24 175.26 3kxe n GLY 67 N 5.43 1.25 0.88 9.45 0.00 -1.26 -0.31 105.19 120.64 3kxe n GLY 67 Ca -0.04 0.38 0.11 0.00 0.00 0.00 0.00 46.02 46.47 3kxe n GLY 67 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3kxe n SER 68 N 11.51 2.85 -4.87 1.61 7.64 -1.26 -5.02 113.62 126.07 3kxe n SER 68 Ca 0.00 -1.91 -0.24 0.00 1.01 0.00 0.00 58.87 57.73 3kxe n SER 68 Cb 0.00 -0.01 -0.02 0.00 -1.01 0.00 0.00 64.21 63.17 3kxe n SER 68 CO 0.00 0.00 0.00 -1.00 -3.01 0.00 0.00 175.04 171.03 3kxe s HIS 69 N -1.81 2.16 -0.13 1.43 0.09 0.58 -1.07 115.29 116.54 3kxe s HIS 69 Ca 0.26 -0.67 -0.04 0.00 -0.00 0.00 0.00 55.06 54.61 3kxe s HIS 69 Cb 0.18 -2.03 0.06 0.00 -0.00 0.00 0.00 32.58 30.80 3kxe s HIS 69 CO 0.27 -0.27 0.15 0.08 -0.00 0.00 0.00 174.74 174.97 3kxe s VAL 70 N -2.63 -0.22 -0.35 -0.90 1.01 -0.21 -0.49 120.40 116.62 3kxe s VAL 70 Ca 0.41 0.12 -0.27 0.00 0.00 0.00 0.00 61.98 62.24 3kxe s VAL 70 Cb -0.02 -0.44 0.01 0.00 0.00 0.00 0.00 36.38 35.94 3kxe s VAL 70 CO 0.24 -0.04 0.99 -0.69 0.00 0.00 0.00 175.10 175.60 3kxe s VAL 71 N 2.25 4.56 -0.20 2.92 1.01 -0.11 -1.49 120.40 129.34 3kxe s VAL 71 Ca 0.04 1.43 -0.10 0.00 0.00 0.00 0.00 61.98 63.35 3kxe s VAL 71 Cb -0.14 -4.36 -0.05 0.00 0.00 0.00 0.00 36.38 31.83 3kxe s VAL 71 CO -0.08 -0.50 0.13 -0.36 0.00 0.00 0.00 175.10 174.29 3kxe s PHE 72 N 3.54 3.41 0.10 5.22 0.08 -0.82 -1.17 117.98 128.35 3kxe s PHE 72 Ca 0.41 0.33 -0.02 0.00 0.12 0.00 0.00 56.93 57.77 3kxe s PHE 72 Cb -0.12 -2.16 -0.03 0.00 -0.57 0.00 0.00 43.02 40.13 3kxe s PHE 72 CO 0.17 0.28 0.05 1.52 -0.10 0.00 0.00 175.22 177.15 3kxe s TYR 73 N 0.38 0.61 0.40 0.36 -0.85 -0.12 -1.35 117.35 116.78 3kxe s TYR 73 Ca 0.08 -1.06 0.04 0.00 -0.52 0.00 0.00 57.07 55.60 3kxe s TYR 73 Cb -0.11 -0.37 -0.03 0.00 0.38 0.00 0.00 41.96 41.84 3kxe s TYR 73 CO -0.02 -0.48 0.12 -0.98 -1.52 0.00 0.00 175.55 172.67 3kxe s ARG 74 N -3.97 1.91 -0.07 -3.49 1.70 -0.84 -1.00 118.95 113.19 3kxe s ARG 74 Ca 0.15 -2.16 0.02 0.00 -0.47 0.00 0.00 55.73 53.26 3kxe s ARG 74 Cb 0.07 -0.64 0.01 0.00 -0.57 0.00 0.00 34.95 33.83 3kxe s ARG 74 CO -0.05 -0.46 -0.12 0.54 -1.08 0.00 0.00 175.30 174.14 3kxe s VAL 75 N -3.21 1.14 0.00 4.99 0.11 -1.26 -0.19 120.40 121.98 3kxe s VAL 75 Ca 0.24 -0.46 0.00 0.00 -2.93 0.00 0.00 61.98 58.83 3kxe s VAL 75 Cb 0.03 -1.05 0.00 0.00 -1.53 0.00 0.00 36.38 33.83 3kxe s VAL 75 CO 0.14 0.36 0.00 0.61 -3.33 0.00 0.00 175.10 172.88 3kxe n GLY 76 N 3.97 0.79 0.20 6.54 0.00 -1.26 -4.87 105.19 110.56 3kxe n GLY 76 Ca -0.22 0.00 0.05 0.00 0.00 0.00 0.00 46.02 45.86 3kxe n GLY 76 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 3kxe h VAL 77 N 0.00 1.01 -4.46 1.61 3.04 -2.05 -3.45 116.25 111.94 3kxe h VAL 77 Ca 0.00 -1.21 -0.26 0.00 -1.01 0.00 0.00 66.70 64.22 3kxe h VAL 77 Cb 0.00 1.70 -0.13 0.00 -2.01 0.00 0.00 31.29 30.85 3kxe h VAL 77 CO 0.00 0.32 -0.48 0.00 -1.01 0.00 0.00 177.57 176.40 3kxe s ARG 78 N -4.00 1.43 0.17 4.17 1.70 -1.26 -5.12 118.95 116.04 3kxe s ARG 78 Ca -0.02 -1.66 -0.33 0.00 -0.47 0.00 0.00 55.73 53.25 3kxe s ARG 78 Cb 0.13 0.33 -0.13 0.00 -0.57 0.00 0.00 34.95 34.71 3kxe s ARG 78 CO 0.68 -0.52 1.64 0.28 -1.08 0.00 0.00 175.30 176.31 3kxe n VAL 79 N -0.39 0.02 -4.10 4.99 0.31 -1.26 -4.43 118.33 113.48 3kxe n VAL 79 Ca 0.02 -0.00 -0.33 0.00 -0.01 0.00 0.00 64.34 64.02 3kxe n VAL 79 Cb 0.64 -1.72 -0.16 0.00 -0.91 0.00 0.00 33.84 31.69 3kxe n VAL 79 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 3kxe s GLU 80 N 1.11 2.75 -0.46 5.55 2.02 0.74 0.31 118.70 130.72 3kxe s GLU 80 Ca 0.78 -0.95 -0.29 0.00 0.02 0.00 0.00 54.97 54.53 3kxe s GLU 80 Cb -0.61 -2.63 0.02 0.00 0.10 0.00 0.00 34.13 31.02 3kxe s GLU 80 CO 0.36 -0.30 1.21 0.42 0.02 0.00 0.00 175.26 176.97 3kxe s ILE 81 N 1.25 4.13 -0.14 -1.63 -1.09 -0.09 -1.98 121.20 121.66 3kxe s ILE 81 Ca 0.01 1.15 -0.20 0.00 -2.23 0.00 0.00 60.65 59.39 3kxe s ILE 81 Cb -0.15 -4.50 -0.17 0.00 -1.58 0.00 0.00 42.46 36.06 3kxe s ILE 81 CO -0.11 -0.94 0.47 0.40 -1.23 0.00 0.00 174.94 173.53 3kxe h ILE 82 N 6.29 1.15 -3.93 2.92 1.08 -1.54 -1.46 117.51 122.02 3kxe h ILE 82 Ca -0.24 -1.91 -0.10 0.00 -0.39 0.00 0.00 64.86 62.22 3kxe h ILE 82 Cb 1.07 2.22 -0.15 0.00 -3.07 0.00 0.00 36.82 36.89 3kxe h ILE 82 CO 1.12 0.39 -0.49 -0.13 -0.69 0.00 0.00 178.15 178.35 3kxe s ARG 83 N -2.05 0.73 -0.25 2.37 1.81 -1.15 -3.71 118.95 116.70 3kxe s ARG 83 Ca -0.15 -1.00 -0.00 0.00 -1.72 0.00 0.00 55.73 52.86 3kxe s ARG 83 Cb -0.01 0.28 0.07 0.00 -0.45 0.00 0.00 34.95 34.85 3kxe s ARG 83 CO 0.47 -0.20 0.02 0.08 -0.68 0.00 0.00 175.30 175.00 3kxe s VAL 84 N -3.65 1.11 0.07 3.52 1.01 -1.26 -1.93 120.40 119.26 3kxe s VAL 84 Ca 0.04 -1.16 0.09 0.00 0.00 0.00 0.00 61.98 60.94 3kxe s VAL 84 Cb 0.05 -1.60 -0.03 0.00 0.00 0.00 0.00 36.38 34.79 3kxe s VAL 84 CO -0.10 -0.33 -0.24 -0.76 0.00 0.00 0.00 175.10 173.67 3kxe s LEU 85 N 1.56 2.22 0.35 3.92 1.43 -0.55 -4.80 118.68 122.80 3kxe s LEU 85 Ca 0.01 -0.61 -0.29 0.00 -1.03 0.00 0.00 54.13 52.22 3kxe s LEU 85 Cb -0.18 -1.10 -0.11 0.00 0.03 0.00 0.00 46.19 44.83 3kxe s LEU 85 CO -0.12 0.18 1.50 1.57 0.23 0.00 0.00 176.35 179.70 3kxe n HIS 86 N 1.53 2.88 0.05 0.29 -0.00 -1.26 -1.04 115.22 117.67 3kxe n HIS 86 Ca -0.18 0.40 0.03 0.00 -0.00 0.00 0.00 57.72 57.98 3kxe n HIS 86 Cb 0.53 -2.54 0.18 0.00 -0.00 0.00 0.00 29.99 28.16 3kxe n HIS 86 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3kxe n GLN 87 N 0.96 0.04 -1.11 1.57 10.64 -0.24 -4.36 117.38 124.89 3kxe n GLN 87 Ca 0.04 0.51 -0.25 0.00 -1.83 0.00 0.00 57.00 55.47 3kxe n GLN 87 Cb 0.38 -1.69 -0.09 0.00 -0.86 0.00 0.00 30.24 27.97 3kxe n GLN 87 CO 0.00 0.00 0.00 -1.13 -1.83 0.00 0.00 177.06 174.10 3kxe n SER 88 N -1.70 6.72 -1.02 2.61 3.41 -1.26 -4.94 113.62 117.44 3kxe n SER 88 Ca -0.00 -2.49 0.00 0.00 -0.26 0.00 0.00 58.87 56.11 3kxe n SER 88 Cb 0.06 -1.44 0.00 0.00 -0.26 0.00 0.00 64.21 62.58 3kxe n SER 88 CO 0.00 0.00 0.00 0.59 -0.16 0.00 0.00 175.04 175.47 3kxe n ASN 90 N 3.09 -5.69 -3.80 4.04 3.02 -1.26 -5.22 115.26 109.43 3kxe n ASN 90 Ca 0.58 0.98 -0.12 0.00 -0.03 0.00 0.00 54.58 55.99 3kxe n ASN 90 Cb 0.55 -2.81 -0.09 0.00 -0.61 0.00 0.00 39.78 36.82 3kxe n ASN 90 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3kxe s ALA 91 N -3.80 -0.58 -0.70 5.41 0.00 -1.26 -5.11 121.76 115.71 3kxe s ALA 91 Ca 0.00 0.06 -0.24 0.00 0.00 0.00 0.00 51.96 51.78 3kxe s ALA 91 Cb 0.00 0.15 0.05 0.00 0.00 0.00 0.00 23.12 23.33 3kxe s ALA 91 CO 0.00 -0.28 1.10 0.50 0.00 0.00 0.00 175.76 177.08 3kxe s ARG 92 N -1.72 3.16 0.26 0.00 6.06 -1.26 -5.01 118.95 120.45 3kxe s ARG 92 Ca -0.11 -0.62 -0.30 0.00 -2.50 0.00 0.00 55.73 52.19 3kxe s ARG 92 Cb -0.05 -4.24 -0.13 0.00 0.06 0.00 0.00 34.95 30.59 3kxe s ARG 92 CO 0.01 -1.96 1.37 0.00 -2.50 0.00 0.00 175.30 172.22 3kxe n ALA 93 N 8.38 1.13 -2.66 6.12 0.00 -1.26 -4.96 120.51 127.26 3kxe n ALA 93 Ca 0.00 0.40 -0.40 0.00 0.00 0.00 0.00 53.44 53.44 3kxe n ALA 93 Cb 0.47 -2.26 -0.06 0.00 0.00 0.00 0.00 19.45 17.59 3kxe n ALA 93 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 3kxe s HIS 94 N -0.32 3.37 -0.85 0.00 2.46 -1.26 -4.93 115.29 113.76 3kxe s HIS 94 Ca 0.65 0.85 0.00 0.00 0.47 0.00 0.00 55.06 57.03 3kxe s HIS 94 Cb -0.63 -2.74 0.00 0.00 -0.13 0.00 0.00 32.58 29.08 3kxe s HIS 94 CO 0.53 -0.15 0.21 -0.11 -2.47 0.00 0.00 174.74 172.75