#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 4.66 0.05 1.64 0.04 -1.26 -4.88 135.00 135.26 3kxe s PRO 3 Ca 0.00 1.33 -0.04 0.00 0.04 0.00 0.00 61.00 62.34 3kxe s PRO 3 Cb 0.00 -3.06 -0.02 0.00 0.04 0.00 0.00 34.50 31.46 3kxe s PRO 3 CO 0.00 0.42 0.05 1.52 0.04 0.00 0.00 177.00 179.03 3kxe s TYR 4 N -1.37 0.35 0.34 0.56 -0.85 -1.26 -4.42 117.35 110.70 3kxe s TYR 4 Ca 0.44 -0.80 0.05 0.00 -0.52 0.00 0.00 57.07 56.23 3kxe s TYR 4 Cb -0.22 -0.25 -0.01 0.00 0.38 0.00 0.00 41.96 41.86 3kxe s TYR 4 CO 0.27 -0.40 0.49 1.03 -1.52 0.00 0.00 175.55 175.42 3kxe s ARG 5 N -3.44 3.21 -0.22 -3.49 0.52 -0.34 -5.01 118.95 110.18 3kxe s ARG 5 Ca 0.02 -0.80 -0.04 0.00 -0.52 0.00 0.00 55.73 54.39 3kxe s ARG 5 Cb 0.04 -2.77 0.11 0.00 0.52 0.00 0.00 34.95 32.85 3kxe s ARG 5 CO -0.08 0.09 0.32 -1.17 0.02 0.00 0.00 175.30 174.48 3kxe s LEU 6 N -4.22 -0.45 0.56 2.53 1.98 -1.26 -2.12 118.68 115.70 3kxe s LEU 6 Ca 0.43 0.17 -0.19 0.00 -2.89 0.00 0.00 54.13 51.64 3kxe s LEU 6 Cb -0.09 0.87 -0.05 0.00 0.66 0.00 0.00 46.19 47.58 3kxe s LEU 6 CO 0.32 -0.30 1.17 -0.94 -1.89 0.00 0.00 176.35 174.71 3kxe s SER 7 N 2.47 5.52 0.22 3.68 1.04 -0.77 -4.80 113.70 121.06 3kxe s SER 7 Ca 0.09 2.29 -0.09 0.00 0.48 0.00 0.00 55.95 58.72 3kxe s SER 7 Cb -0.15 -2.59 0.19 0.00 0.10 0.00 0.00 66.02 63.57 3kxe s SER 7 CO -0.14 -1.36 1.89 0.03 0.98 0.00 0.00 173.24 174.64 3kxe h ARG 8 N 1.13 1.05 -0.17 4.02 3.08 -1.91 0.94 114.38 122.52 3kxe h ARG 8 Ca -0.50 -0.06 0.02 0.00 0.07 0.00 0.00 59.98 59.50 3kxe h ARG 8 Cb 1.28 -0.24 -0.02 0.00 0.08 0.00 0.00 29.97 31.07 3kxe h ARG 8 CO 0.56 0.69 0.04 -0.09 -1.07 0.00 0.00 179.97 180.11 3kxe h ARG 9 N 1.08 0.12 -0.64 0.04 9.65 -1.90 0.42 114.38 123.15 3kxe h ARG 9 Ca 0.30 -0.01 0.12 0.00 -1.10 0.00 0.00 59.98 59.29 3kxe h ARG 9 Cb -0.10 -0.03 -0.09 0.00 -1.39 0.00 0.00 29.97 28.37 3kxe h ARG 9 CO -0.07 0.08 0.19 0.00 2.80 0.00 0.00 179.97 182.96 3kxe h ALA 10 N 1.12 0.80 -0.74 2.80 0.00 -1.40 0.63 119.26 122.47 3kxe h ALA 10 Ca 0.08 0.12 -0.04 0.00 0.00 0.00 0.00 54.91 55.07 3kxe h ALA 10 Cb 0.06 0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.95 3kxe h ALA 10 CO -0.09 -0.26 0.31 -0.22 0.00 0.00 0.00 179.25 178.98 3kxe h LYS 11 N 0.33 1.08 -0.43 0.00 1.63 0.35 -0.24 116.57 119.28 3kxe h LYS 11 Ca 0.34 -0.18 0.02 0.00 -0.85 0.00 0.00 60.65 59.98 3kxe h LYS 11 Cb 0.49 -0.18 -0.02 0.00 -0.60 0.00 0.00 32.23 31.91 3kxe h LYS 11 CO -0.38 0.87 0.29 0.00 -3.45 0.00 0.00 179.45 176.77 3kxe h ALA 12 N 1.27 1.77 -0.54 5.00 0.00 0.29 -2.11 119.26 124.94 3kxe h ALA 12 Ca 0.25 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 55.11 3kxe h ALA 12 Cb 0.18 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 3kxe h ALA 12 CO -0.02 0.18 0.26 -0.44 0.00 0.00 0.00 179.25 179.23 3kxe h ASP 13 N 0.51 0.72 -0.57 0.00 3.32 0.19 -1.47 116.42 119.11 3kxe h ASP 13 Ca 0.17 -0.13 -0.06 0.00 0.02 0.00 0.00 57.03 57.03 3kxe h ASP 13 Cb 0.05 -0.18 -0.03 0.00 0.22 0.00 0.00 39.33 39.39 3kxe h ASP 13 CO -0.04 0.65 0.14 -0.07 -1.72 0.00 0.00 179.24 178.20 3kxe h LEU 14 N 0.73 0.89 -0.57 1.55 -0.00 -0.78 0.21 115.31 117.34 3kxe h LEU 14 Ca 0.19 -0.17 0.00 0.00 -0.00 0.00 0.00 57.88 57.90 3kxe h LEU 14 Cb 0.13 -0.23 -0.03 0.00 -0.00 0.00 0.00 40.66 40.53 3kxe h LEU 14 CO -0.02 0.86 0.37 0.44 -0.00 0.00 0.00 178.44 180.09 3kxe h ASP 15 N 0.90 0.67 0.20 -0.43 3.32 -1.16 0.36 116.42 120.29 3kxe h ASP 15 Ca 0.19 -0.03 -0.21 0.00 0.02 0.00 0.00 57.03 57.00 3kxe h ASP 15 Cb 0.33 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 39.71 3kxe h ASP 15 CO 0.00 0.50 -0.85 0.44 -1.72 0.00 0.00 179.24 177.61 3kxe h ASP 16 N 0.77 0.62 -0.68 6.45 3.32 -1.00 -0.82 116.42 125.08 3kxe h ASP 16 Ca 0.21 -0.45 -0.02 0.00 0.02 0.00 0.00 57.03 56.79 3kxe h ASP 16 Cb -0.06 -0.19 -0.03 0.00 0.22 0.00 0.00 39.33 39.27 3kxe h ASP 16 CO -0.04 1.23 0.34 0.40 -1.72 0.00 0.00 179.24 179.44 3kxe h ILE 17 N 0.31 1.22 -0.50 0.35 2.04 -0.12 -1.97 117.51 118.84 3kxe h ILE 17 Ca -0.06 -0.61 -0.05 0.00 1.00 0.00 0.00 64.86 65.14 3kxe h ILE 17 Cb 1.47 0.37 -0.02 0.00 -0.74 0.00 0.00 36.82 37.90 3kxe h ILE 17 CO 0.15 0.26 0.13 -0.25 0.00 0.00 0.00 178.15 178.44 3kxe h TRP 18 N 0.94 0.83 0.48 1.37 2.91 -0.04 -2.21 115.95 120.23 3kxe h TRP 18 Ca 0.24 -0.10 -0.02 0.00 1.13 0.00 0.00 58.89 60.14 3kxe h TRP 18 Cb 0.10 -0.24 -0.01 0.00 -0.51 0.00 0.00 29.16 28.50 3kxe h TRP 18 CO 0.00 0.74 -0.39 1.15 -1.03 0.00 0.00 178.44 178.91 3kxe h THR 19 N 0.69 0.00 -0.59 2.65 2.02 -0.88 -0.18 112.91 116.62 3kxe h THR 19 Ca 0.16 0.00 0.12 0.00 0.77 0.00 0.00 66.41 67.46 3kxe h THR 19 Cb 0.32 0.00 -0.11 0.00 -1.74 0.00 0.00 68.15 66.61 3kxe h THR 19 CO -0.00 0.00 -0.17 0.22 0.37 0.00 0.00 175.52 175.94 3kxe h TYR 20 N -0.85 -0.38 -0.66 3.16 3.20 -1.32 -1.47 116.97 118.65 3kxe h TYR 20 Ca -0.06 0.06 -0.00 0.00 3.14 0.00 0.00 58.73 61.86 3kxe h TYR 20 Cb 0.71 0.26 -0.03 0.00 1.54 0.00 0.00 36.73 39.21 3kxe h TYR 20 CO -0.15 -0.28 0.40 0.77 -1.64 0.00 0.00 178.16 177.26 3kxe h SER 21 N -0.02 0.79 -0.24 -2.11 0.02 -1.22 0.10 113.55 110.87 3kxe h SER 21 Ca 0.28 -0.06 -0.10 0.00 -0.84 0.00 0.00 61.79 61.07 3kxe h SER 21 Cb 0.46 -0.20 -0.02 0.00 0.14 0.00 0.00 62.40 62.78 3kxe h SER 21 CO -0.62 0.62 -0.18 -0.08 -1.14 0.00 0.00 176.83 175.42 3kxe h GLU 22 N 0.89 0.68 -0.09 3.45 4.81 -0.66 0.21 114.58 123.87 3kxe h GLU 22 Ca 0.24 -0.25 -0.11 0.00 -0.13 0.00 0.00 59.36 59.11 3kxe h GLU 22 Cb -0.03 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.31 3kxe h GLU 22 CO -0.04 0.82 -0.37 0.37 -0.73 0.00 0.00 179.01 179.06 3kxe h GLN 23 N 0.61 0.41 -0.03 1.92 5.75 -0.84 0.35 115.11 123.27 3kxe h GLN 23 Ca 0.09 -0.32 -0.17 0.00 -0.15 0.00 0.00 58.65 58.11 3kxe h GLN 23 Cb 0.65 0.06 -0.01 0.00 1.07 0.00 0.00 27.48 29.25 3kxe h GLN 23 CO 0.05 0.95 -0.73 -0.09 -2.65 0.00 0.00 178.83 176.36 3kxe h ARG 24 N -0.04 0.19 0.00 1.69 1.12 -0.73 -3.41 114.38 113.20 3kxe h ARG 24 Ca -0.02 -0.16 0.00 0.00 -1.11 0.00 0.00 59.98 58.69 3kxe h ARG 24 Cb 1.01 0.04 0.00 0.00 -0.01 0.00 0.00 29.97 31.00 3kxe h ARG 24 CO 0.08 0.83 0.00 0.91 -3.11 0.00 0.00 179.97 178.68 3kxe n TRP 25 N -3.76 0.00 0.00 2.20 8.01 0.74 -5.08 117.44 119.55 3kxe n TRP 25 Ca -0.03 0.00 0.00 0.00 -1.31 0.00 0.00 57.50 56.16 3kxe n TRP 25 Cb 0.70 0.00 0.00 0.00 -2.01 0.00 0.00 31.31 30.00 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 0.02 0.43 0.11 6.99 0.00 0.12 -4.45 105.19 108.41 3kxe n GLY 26 Ca 0.00 -1.86 -0.12 0.00 0.00 0.00 0.00 46.02 44.03 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 -0.65 1.61 -1.51 -1.89 -2.26 116.25 112.86 3kxe h VAL 27 Ca 0.00 -1.01 0.06 0.00 -1.23 0.00 0.00 66.70 64.52 3kxe h VAL 27 Cb 0.00 1.72 -0.08 0.00 -2.13 0.00 0.00 31.29 30.79 3kxe h VAL 27 CO 0.00 0.29 -0.43 -0.33 -1.23 0.00 0.00 177.57 175.87 3kxe h GLU 28 N -0.08 -0.06 -0.46 5.19 3.07 -1.98 0.40 114.58 120.66 3kxe h GLU 28 Ca 0.03 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.88 3kxe h GLU 28 Cb 0.47 0.01 -0.02 0.00 -0.84 0.00 0.00 28.75 28.37 3kxe h GLU 28 CO 0.01 -0.04 0.24 1.96 -1.40 0.00 0.00 179.01 179.78 3kxe h GLN 29 N -0.06 0.66 -0.73 2.33 7.50 -1.77 0.62 115.11 123.65 3kxe h GLN 29 Ca 0.10 -0.09 0.15 0.00 0.50 0.00 0.00 58.65 59.32 3kxe h GLN 29 Cb 0.33 -0.12 -0.11 0.00 0.05 0.00 0.00 27.48 27.63 3kxe h GLN 29 CO -0.64 0.54 0.20 0.00 -1.50 0.00 0.00 178.83 177.43 3kxe h ALA 30 N 1.08 0.96 -0.27 3.87 0.00 -0.93 -0.21 119.26 123.76 3kxe h ALA 30 Ca 0.16 0.16 -0.11 0.00 0.00 0.00 0.00 54.91 55.12 3kxe h ALA 30 Cb 0.09 0.20 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 3kxe h ALA 30 CO -0.02 -0.32 -0.25 0.00 0.00 0.00 0.00 179.25 178.66 3kxe h ALA 31 N 1.59 0.39 -0.22 0.00 0.00 0.65 -2.49 119.26 119.19 3kxe h ALA 31 Ca 0.41 -0.38 0.04 0.00 0.00 0.00 0.00 54.91 54.98 3kxe h ALA 31 Cb 0.69 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.35 3kxe h ALA 31 CO -0.49 0.37 -0.05 -0.44 0.00 0.00 0.00 179.25 178.64 3kxe h ASP 32 N 0.37 -0.20 -0.52 0.00 3.32 -0.48 -1.68 116.42 117.23 3kxe h ASP 32 Ca 0.05 0.07 -0.04 0.00 0.02 0.00 0.00 57.03 57.12 3kxe h ASP 32 Cb 0.80 0.14 -0.03 0.00 0.22 0.00 0.00 39.33 40.46 3kxe h ASP 32 CO 0.06 -0.07 0.20 0.22 -1.72 0.00 0.00 179.24 177.93 3kxe h TYR 33 N 0.00 0.84 -0.50 4.55 3.20 -1.01 -2.29 116.97 121.76 3kxe h TYR 33 Ca 0.11 -0.05 -0.06 0.00 3.14 0.00 0.00 58.73 61.87 3kxe h TYR 33 Cb 0.16 -0.26 -0.02 0.00 1.54 0.00 0.00 36.73 38.16 3kxe h TYR 33 CO -0.23 0.67 0.10 0.00 -1.64 0.00 0.00 178.16 177.06 3kxe h ALA 34 N 1.40 0.67 -0.09 1.82 0.00 -1.10 -1.75 119.26 120.20 3kxe h ALA 34 Ca 0.19 -0.23 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 3kxe h ALA 34 Cb 0.20 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 17.80 3kxe h ALA 34 CO -0.01 0.38 0.04 0.00 0.00 0.00 0.00 179.25 179.66 3kxe h ARG 35 N 0.70 0.11 -0.33 0.00 3.08 -0.76 0.23 114.38 117.42 3kxe h ARG 35 Ca 0.15 -0.01 -0.17 0.00 0.07 0.00 0.00 59.98 60.03 3kxe h ARG 35 Cb 0.37 -0.03 -0.00 0.00 0.08 0.00 0.00 29.97 30.39 3kxe h ARG 35 CO 0.01 0.09 -0.47 0.93 -1.07 0.00 0.00 179.97 179.46 3kxe h GLU 36 N 0.12 0.87 -0.67 0.04 4.39 -1.00 0.22 114.58 118.55 3kxe h GLU 36 Ca 0.03 -0.51 -0.06 0.00 0.34 0.00 0.00 59.36 59.17 3kxe h GLU 36 Cb 0.02 0.04 -0.03 0.00 -0.10 0.00 0.00 28.75 28.68 3kxe h GLU 36 CO -0.00 1.15 0.19 -0.07 -1.16 0.00 0.00 179.01 179.11 3kxe h LEU 37 N 0.69 0.99 -0.23 1.33 3.38 -0.43 -1.12 115.31 119.92 3kxe h LEU 37 Ca 0.04 -0.22 0.04 0.00 0.09 0.00 0.00 57.88 57.83 3kxe h LEU 37 Cb 1.06 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 41.51 3kxe h LEU 37 CO 0.11 0.95 -0.04 -0.61 0.09 0.00 0.00 178.44 178.94 3kxe h GLN 38 N 0.98 0.02 -0.29 1.13 4.15 -0.13 -0.37 115.11 120.61 3kxe h GLN 38 Ca 0.21 -0.00 -0.01 0.00 0.77 0.00 0.00 58.65 59.62 3kxe h GLN 38 Cb 0.33 -0.00 -0.01 0.00 0.21 0.00 0.00 27.48 28.00 3kxe h GLN 38 CO -0.00 0.01 0.13 0.00 -1.93 0.00 0.00 178.83 177.04 3kxe h ALA 39 N 1.22 0.37 -0.71 3.38 0.00 -0.27 0.52 119.26 123.77 3kxe h ALA 39 Ca 0.11 -0.10 0.12 0.00 0.00 0.00 0.00 54.91 55.04 3kxe h ALA 39 Cb 0.16 -0.11 -0.09 0.00 0.00 0.00 0.00 17.79 17.75 3kxe h ALA 39 CO -0.22 -0.06 0.28 1.15 0.00 0.00 0.00 179.25 180.40 3kxe h THR 40 N 0.32 0.71 0.03 0.00 2.02 -0.94 -2.80 112.91 112.24 3kxe h THR 40 Ca 0.10 -0.15 -0.00 0.00 0.77 0.00 0.00 66.41 67.12 3kxe h THR 40 Cb 0.14 0.22 0.00 0.00 -1.74 0.00 0.00 68.15 66.77 3kxe h THR 40 CO -0.01 0.08 -0.01 0.40 0.37 0.00 0.00 175.52 176.35 3kxe h ILE 41 N 0.45 1.41 0.00 3.11 2.04 -0.31 -2.23 117.51 121.97 3kxe h ILE 41 Ca 0.38 -1.49 0.00 0.00 1.00 0.00 0.00 64.86 64.75 3kxe h ILE 41 Cb 0.53 2.38 0.00 0.00 -0.74 0.00 0.00 36.82 38.99 3kxe h ILE 41 CO -0.36 0.37 0.00 -0.62 0.00 0.00 0.00 178.15 177.54 3kxe n GLU 42 N -4.80 0.00 0.00 2.37 1.02 0.17 -1.22 120.64 118.19 3kxe n GLU 42 Ca -0.09 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.05 3kxe n GLU 42 Cb 0.32 -1.29 0.00 0.00 -0.02 0.00 0.00 31.44 30.44 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 1.07 0.00 -0.05 -3.67 5.41 -0.84 -2.16 119.36 119.11 3kxe n ILE 44 Ca 0.00 0.00 -0.08 0.00 1.00 0.00 0.00 62.75 63.67 3kxe n ILE 44 Cb 0.00 0.00 -0.02 0.00 -0.71 0.00 0.00 39.64 38.91 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 0.20 0.65 -1.39 0.00 -1.45 -1.92 119.26 115.35 3kxe h ALA 45 Ca 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 3kxe h ALA 45 Cb 0.00 0.10 0.01 0.00 0.00 0.00 0.00 17.79 17.90 3kxe h ALA 45 CO 0.00 -0.42 -0.31 1.49 0.00 0.00 0.00 179.25 180.01 3kxe h GLU 46 N 0.08 -0.84 -2.88 0.00 4.57 -1.70 -3.39 114.58 110.42 3kxe h GLU 46 Ca 0.11 0.06 -0.69 0.00 -1.18 0.00 0.00 59.36 57.65 3kxe h GLU 46 Cb 0.13 0.19 -0.36 0.00 -0.16 0.00 0.00 28.75 28.55 3kxe h GLU 46 CO -0.18 -0.56 -0.07 0.72 -1.18 0.00 0.00 179.01 177.75 3kxe n HIS 47 N -5.31 3.59 -0.25 0.92 8.25 -1.21 -4.89 115.22 116.32 3kxe n HIS 47 Ca -0.11 -3.81 -0.05 0.00 -0.26 0.00 0.00 57.72 53.49 3kxe n HIS 47 Cb 0.34 -0.97 0.05 0.00 1.12 0.00 0.00 29.99 30.53 3kxe n HIS 47 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 3kxe h PRO 48 N 5.30 0.92 -2.74 -0.41 0.11 -1.54 -3.39 132.00 130.25 3kxe h PRO 48 Ca 0.18 -0.07 -0.02 0.00 0.11 0.00 0.00 66.00 66.21 3kxe h PRO 48 Cb 0.72 -0.20 -0.01 0.00 0.11 0.00 0.00 31.00 31.62 3kxe h PRO 48 CO 0.95 0.63 0.34 0.41 -0.21 0.00 0.00 178.00 180.12 3kxe n GLY 49 N -1.23 1.14 1.02 -0.55 0.00 -1.26 -4.94 105.19 99.37 3kxe n GLY 49 Ca 0.06 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 45.97 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 2.78 0.00 3.69 -0.02 0.00 -1.26 -4.98 105.19 105.40 3kxe n GLY 51 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 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 -2.72 4.27 0.56 1.61 0.74 -0.87 -4.77 119.66 118.48 3kxe s GLN 52 Ca 0.00 2.02 -0.20 0.00 0.05 0.00 0.00 55.36 57.23 3kxe s GLN 52 Cb 0.00 -3.58 -0.05 0.00 1.10 0.00 0.00 33.01 30.49 3kxe s GLN 52 CO 0.00 -0.60 1.21 -1.25 -0.55 0.00 0.00 175.29 174.11 3kxe s PRO 53 N 2.43 3.17 -0.51 1.67 0.04 -1.26 -0.81 135.00 139.73 3kxe s PRO 53 Ca 0.65 1.85 0.07 0.00 0.04 0.00 0.00 61.00 63.61 3kxe s PRO 53 Cb -0.33 -2.06 0.23 0.00 0.04 0.00 0.00 34.50 32.39 3kxe s PRO 53 CO 0.27 -1.06 0.59 -3.47 0.04 0.00 0.00 177.00 173.37 3kxe n ASP 54 N -1.30 1.71 0.20 6.66 -0.08 0.82 -4.84 116.55 119.72 3kxe n ASP 54 Ca 0.12 -2.99 0.04 0.00 -1.51 0.00 0.00 54.79 50.45 3kxe n ASP 54 Cb 0.49 -0.65 0.41 0.00 2.34 0.00 0.00 41.12 43.71 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 4.35 0.00 0.00 -0.67 4.57 -1.74 -1.80 114.58 119.28 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 0.59 1.04 2.35 -1.92 -3.31 115.58 114.33 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 0.61 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 -0.28 0.25 -1.65 0.00 0.00 177.43 176.24 3kxe h LEU 57 N 0.00 -0.67 -7.13 1.61 5.85 -1.64 -3.42 115.31 109.91 3kxe h LEU 57 Ca -0.00 0.02 -0.07 0.00 0.84 0.00 0.00 57.88 58.67 3kxe h LEU 57 Cb 1.07 0.17 -0.22 0.00 0.37 0.00 0.00 40.66 42.05 3kxe h LEU 57 CO 0.06 -0.31 -0.04 -0.60 -0.34 0.00 0.00 178.44 177.21 3kxe s ARG 58 N -4.18 0.67 0.11 1.25 3.52 -1.02 -5.07 118.95 114.23 3kxe s ARG 58 Ca -0.12 0.83 -0.36 0.00 -0.13 0.00 0.00 55.73 55.96 3kxe s ARG 58 Cb 0.01 0.31 -0.16 0.00 -1.56 0.00 0.00 34.95 33.56 3kxe s ARG 58 CO 0.35 -0.09 1.40 0.00 -0.81 0.00 0.00 175.30 176.15 3kxe n ALA 59 N 2.88 -0.29 -0.80 6.12 0.00 -1.25 -2.63 120.51 124.54 3kxe n ALA 59 Ca -0.14 0.49 0.00 0.00 0.00 0.00 0.00 53.44 53.79 3kxe n ALA 59 Cb 0.56 -2.15 0.00 0.00 0.00 0.00 0.00 19.45 17.86 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 2.74 0.76 3.84 0.00 0.00 -1.26 -5.01 105.19 106.25 3kxe n GLY 60 Ca 0.18 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.85 3.72 0.06 1.61 2.02 -1.08 -4.09 117.35 116.74 3kxe s TYR 61 Ca 0.00 0.98 0.06 0.00 -0.37 0.00 0.00 57.07 57.74 3kxe s TYR 61 Cb 0.00 -2.28 -0.03 0.00 -0.40 0.00 0.00 41.96 39.25 3kxe s TYR 61 CO 0.00 0.64 -0.16 1.03 -1.57 0.00 0.00 175.55 175.49 3kxe s ARG 62 N -1.12 1.00 0.08 -0.62 0.52 0.13 -0.13 118.95 118.82 3kxe s ARG 62 Ca 0.24 -0.92 0.10 0.00 -0.52 0.00 0.00 55.73 54.63 3kxe s ARG 62 Cb -0.16 -1.07 -0.03 0.00 0.52 0.00 0.00 34.95 34.20 3kxe s ARG 62 CO 0.13 0.26 -0.27 -0.98 0.02 0.00 0.00 175.30 174.46 3kxe s ARG 63 N -1.48 1.63 -0.15 3.54 1.70 0.01 -0.50 118.95 123.71 3kxe s ARG 63 Ca 0.02 -1.21 -0.04 0.00 -0.47 0.00 0.00 55.73 54.03 3kxe s ARG 63 Cb -0.09 -1.94 0.07 0.00 -0.57 0.00 0.00 34.95 32.42 3kxe s ARG 63 CO 0.02 0.49 0.21 0.00 -1.08 0.00 0.00 175.30 174.94 3kxe s ALA 65 N 2.33 3.01 -0.16 0.00 0.00 -1.26 -0.72 121.76 124.96 3kxe s ALA 65 Ca 0.04 0.40 -0.05 0.00 0.00 0.00 0.00 51.96 52.35 3kxe s ALA 65 Cb -0.14 -3.17 0.08 0.00 0.00 0.00 0.00 23.12 19.89 3kxe s ALA 65 CO -0.09 -0.03 0.31 0.45 0.00 0.00 0.00 175.76 176.40 3kxe s SER 66 N -2.30 0.19 1.69 0.00 0.15 0.66 -4.89 113.70 109.20 3kxe s SER 66 Ca 0.62 0.69 0.00 0.00 0.70 0.00 0.00 55.95 57.96 3kxe s SER 66 Cb -0.11 0.91 0.00 0.00 -1.71 0.00 0.00 66.02 65.11 3kxe s SER 66 CO 0.18 -0.24 0.00 0.61 1.20 0.00 0.00 173.24 174.99 3kxe n GLY 67 N 5.36 1.66 1.00 9.45 0.00 -1.26 -0.32 105.19 121.08 3kxe n GLY 67 Ca -0.07 0.41 0.12 0.00 0.00 0.00 0.00 46.02 46.49 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 10.47 3.08 -4.60 1.61 7.64 -1.26 -5.00 113.62 125.56 3kxe n SER 68 Ca 0.00 -1.98 -0.28 0.00 1.01 0.00 0.00 58.87 57.62 3kxe n SER 68 Cb 0.00 -0.07 -0.11 0.00 -1.01 0.00 0.00 64.21 63.02 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 -1.86 2.37 -0.03 1.43 0.09 0.56 -1.76 115.29 116.09 3kxe s HIS 69 Ca 0.31 -0.75 0.01 0.00 -0.00 0.00 0.00 55.06 54.64 3kxe s HIS 69 Cb 0.21 -1.69 0.02 0.00 -0.00 0.00 0.00 32.58 31.12 3kxe s HIS 69 CO 0.31 0.36 -0.05 0.08 -0.00 0.00 0.00 174.74 175.43 3kxe s VAL 70 N -2.82 0.54 -0.25 -0.90 1.01 0.97 -0.25 120.40 118.70 3kxe s VAL 70 Ca 0.32 -0.16 -0.12 0.00 0.00 0.00 0.00 61.98 62.02 3kxe s VAL 70 Cb 0.09 -0.54 -0.05 0.00 0.00 0.00 0.00 36.38 35.89 3kxe s VAL 70 CO 0.16 0.21 0.25 -0.69 0.00 0.00 0.00 175.10 175.03 3kxe s VAL 71 N 0.65 5.28 -0.19 2.92 1.01 0.10 -1.28 120.40 128.90 3kxe s VAL 71 Ca -0.09 0.34 -0.07 0.00 0.00 0.00 0.00 61.98 62.17 3kxe s VAL 71 Cb -0.12 -3.59 -0.04 0.00 0.00 0.00 0.00 36.38 32.64 3kxe s VAL 71 CO 0.00 0.26 0.05 -0.36 0.00 0.00 0.00 175.10 175.05 3kxe s PHE 72 N 1.53 3.18 0.10 5.22 0.08 -0.16 -1.48 117.98 126.44 3kxe s PHE 72 Ca 0.11 -0.07 -0.08 0.00 0.12 0.00 0.00 56.93 57.01 3kxe s PHE 72 Cb -0.15 -2.08 -0.01 0.00 -0.57 0.00 0.00 43.02 40.21 3kxe s PHE 72 CO 0.08 0.04 0.19 1.52 -0.10 0.00 0.00 175.22 176.95 3kxe s TYR 73 N 0.56 0.22 0.20 0.36 -0.85 0.35 -0.78 117.35 117.41 3kxe s TYR 73 Ca 0.02 -0.65 -0.00 0.00 -0.52 0.00 0.00 57.07 55.92 3kxe s TYR 73 Cb -0.13 -0.09 -0.04 0.00 0.38 0.00 0.00 41.96 42.08 3kxe s TYR 73 CO 0.01 -0.56 0.09 -0.98 -1.52 0.00 0.00 175.55 172.60 3kxe s ARG 74 N -3.88 1.18 -0.17 -3.49 1.70 -0.62 0.22 118.95 113.89 3kxe s ARG 74 Ca 0.07 -1.61 0.01 0.00 -0.47 0.00 0.00 55.73 53.73 3kxe s ARG 74 Cb 0.05 0.09 0.03 0.00 -0.57 0.00 0.00 34.95 34.55 3kxe s ARG 74 CO -0.09 -0.31 -0.14 0.54 -1.08 0.00 0.00 175.30 174.21 3kxe s VAL 75 N -3.99 1.69 0.00 4.99 0.11 -1.26 -0.19 120.40 121.74 3kxe s VAL 75 Ca 0.34 -0.79 0.00 0.00 -2.93 0.00 0.00 61.98 58.60 3kxe s VAL 75 Cb 0.07 -1.61 0.00 0.00 -1.53 0.00 0.00 36.38 33.31 3kxe s VAL 75 CO 0.09 0.40 0.00 0.61 -3.33 0.00 0.00 175.10 172.88 3kxe n GLY 76 N 4.72 1.08 0.18 6.54 0.00 -1.26 -4.94 105.19 111.50 3kxe n GLY 76 Ca -0.17 -0.12 0.14 0.00 0.00 0.00 0.00 46.02 45.87 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 0.00 -3.95 1.61 3.04 -2.05 -3.43 116.25 111.47 3kxe h VAL 77 Ca 0.00 -0.39 -0.18 0.00 -1.01 0.00 0.00 66.70 65.12 3kxe h VAL 77 Cb 0.00 1.25 -0.09 0.00 -2.01 0.00 0.00 31.29 30.44 3kxe h VAL 77 CO 0.00 0.00 -0.19 0.00 -1.01 0.00 0.00 177.57 176.37 3kxe s ARG 78 N -3.39 1.71 0.10 4.17 1.70 -1.26 -5.14 118.95 116.84 3kxe s ARG 78 Ca 0.04 -1.54 -0.31 0.00 -0.47 0.00 0.00 55.73 53.45 3kxe s ARG 78 Cb 0.09 0.44 -0.08 0.00 -0.57 0.00 0.00 34.95 34.84 3kxe s ARG 78 CO 0.48 -0.70 1.46 0.08 -1.08 0.00 0.00 175.30 175.53 3kxe s VAL 79 N -3.51 3.20 -0.25 4.99 1.01 -1.26 -4.64 120.40 119.94 3kxe s VAL 79 Ca 0.28 0.81 -0.01 0.00 0.00 0.00 0.00 61.98 63.06 3kxe s VAL 79 Cb 0.00 -3.52 0.03 0.00 0.00 0.00 0.00 36.38 32.89 3kxe s VAL 79 CO 0.15 0.05 -0.06 -1.61 0.00 0.00 0.00 175.10 173.62 3kxe s GLU 80 N 1.48 2.77 -0.44 2.72 2.02 0.73 -1.20 118.70 126.79 3kxe s GLU 80 Ca 0.67 -1.02 -0.28 0.00 0.02 0.00 0.00 54.97 54.36 3kxe s GLU 80 Cb -0.38 -2.98 0.03 0.00 0.10 0.00 0.00 34.13 30.90 3kxe s GLU 80 CO 0.30 -0.42 1.08 0.42 0.02 0.00 0.00 175.26 176.66 3kxe s ILE 81 N 1.30 4.33 -0.18 -1.63 -1.09 -0.90 -1.59 121.20 121.44 3kxe s ILE 81 Ca -0.01 1.26 -0.14 0.00 -2.23 0.00 0.00 60.65 59.53 3kxe s ILE 81 Cb -0.17 -4.53 -0.09 0.00 -1.58 0.00 0.00 42.46 36.09 3kxe s ILE 81 CO -0.05 -0.85 -0.06 -0.38 -1.23 0.00 0.00 174.94 172.37 3kxe n ILE 82 N 6.53 1.47 -3.98 2.92 2.08 0.04 -1.84 119.36 126.58 3kxe n ILE 82 Ca 0.11 0.09 -0.09 0.00 0.56 0.00 0.00 62.75 63.42 3kxe n ILE 82 Cb 0.48 -2.24 -0.11 0.00 -0.75 0.00 0.00 39.64 37.03 3kxe n ILE 82 CO 0.00 0.00 0.00 -0.13 0.56 0.00 0.00 176.55 176.98 3kxe s ARG 83 N -2.35 0.40 -0.25 0.38 1.81 -1.14 -3.57 118.95 114.23 3kxe s ARG 83 Ca -0.22 -0.70 0.03 0.00 -1.72 0.00 0.00 55.73 53.12 3kxe s ARG 83 Cb 0.04 0.14 0.06 0.00 -0.45 0.00 0.00 34.95 34.74 3kxe s ARG 83 CO 0.38 -0.07 -0.11 0.08 -0.68 0.00 0.00 175.30 174.89 3kxe s VAL 84 N -1.93 2.15 0.13 3.52 1.01 -1.26 -0.99 120.40 123.02 3kxe s VAL 84 Ca -0.11 -1.59 0.08 0.00 0.00 0.00 0.00 61.98 60.37 3kxe s VAL 84 Cb -0.06 -2.24 -0.04 0.00 0.00 0.00 0.00 36.38 34.04 3kxe s VAL 84 CO -0.02 0.01 -0.20 -0.76 0.00 0.00 0.00 175.10 174.12 3kxe s LEU 85 N 1.12 2.35 0.36 3.92 1.43 -0.40 -4.85 118.68 122.61 3kxe s LEU 85 Ca -0.08 -0.76 -0.28 0.00 -1.03 0.00 0.00 54.13 51.98 3kxe s LEU 85 Cb -0.20 -0.88 -0.12 0.00 0.03 0.00 0.00 46.19 45.03 3kxe s LEU 85 CO -0.06 0.03 1.44 1.57 0.23 0.00 0.00 176.35 179.56 3kxe n HIS 86 N 0.77 2.75 0.15 0.29 -0.00 -1.26 -0.02 115.22 117.90 3kxe n HIS 86 Ca -0.17 0.46 0.07 0.00 -0.00 0.00 0.00 57.72 58.08 3kxe n HIS 86 Cb 0.55 -2.50 0.39 0.00 -0.00 0.00 0.00 29.99 28.43 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 0.67 0.10 -0.52 1.57 10.64 -0.72 -4.02 117.38 125.08 3kxe n GLN 87 Ca 0.03 0.57 -0.03 0.00 -1.83 0.00 0.00 57.00 55.74 3kxe n GLN 87 Cb 0.38 -2.01 -0.04 0.00 -0.86 0.00 0.00 30.24 27.70 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 -2.04 4.19 -1.53 2.61 3.41 -1.26 -4.89 113.62 114.10 3kxe n SER 88 Ca -0.01 -2.16 0.00 0.00 -0.26 0.00 0.00 58.87 56.44 3kxe n SER 88 Cb 0.22 -0.97 0.00 0.00 -0.26 0.00 0.00 64.21 63.20 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 1.94 -7.07 -3.60 4.04 3.02 -1.26 -5.22 115.26 107.11 3kxe n ASN 90 Ca 0.11 1.37 -0.16 0.00 -0.03 0.00 0.00 54.58 55.87 3kxe n ASN 90 Cb 0.50 -4.51 -0.07 0.00 -0.61 0.00 0.00 39.78 35.10 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 -4.56 -1.42 -0.07 5.41 0.00 -1.26 -5.13 121.76 114.73 3kxe s ALA 91 Ca 0.00 0.93 -0.30 0.00 0.00 0.00 0.00 51.96 52.59 3kxe s ALA 91 Cb 0.00 0.08 -0.04 0.00 0.00 0.00 0.00 23.12 23.16 3kxe s ALA 91 CO 0.00 -0.36 1.45 0.50 0.00 0.00 0.00 175.76 177.36 3kxe s ARG 92 N -1.41 4.23 0.15 0.00 6.06 -1.26 -5.03 118.95 121.69 3kxe s ARG 92 Ca -0.11 1.96 -0.24 0.00 -2.50 0.00 0.00 55.73 54.83 3kxe s ARG 92 Cb -0.02 -3.78 -0.08 0.00 0.06 0.00 0.00 34.95 31.13 3kxe s ARG 92 CO 0.07 -0.72 0.74 0.00 -2.50 0.00 0.00 175.30 172.90 3kxe s ALA 93 N 3.34 3.47 0.29 6.12 0.00 -1.26 -5.08 121.76 128.63 3kxe s ALA 93 Ca 0.65 0.31 -0.27 0.00 0.00 0.00 0.00 51.96 52.65 3kxe s ALA 93 Cb -0.29 -2.91 -0.09 0.00 0.00 0.00 0.00 23.12 19.83 3kxe s ALA 93 CO 0.24 0.31 0.93 -1.58 0.00 0.00 0.00 175.76 175.65 3kxe s HIS 94 N -1.12 3.80 -2.35 0.00 2.46 -1.26 -4.87 115.29 111.95 3kxe s HIS 94 Ca 0.35 1.81 0.29 0.00 0.47 0.00 0.00 55.06 57.98 3kxe s HIS 94 Cb -0.23 -2.93 1.31 0.00 -0.13 0.00 0.00 32.58 30.61 3kxe s HIS 94 CO 0.25 0.31 1.89 -0.11 -2.47 0.00 0.00 174.74 174.62