#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3krf s GLN 2 N 0.00 3.78 0.29 3.17 -0.21 -1.26 -4.85 119.66 120.58 3krf s GLN 2 Ca 0.00 1.74 0.03 0.00 0.02 0.00 0.00 55.36 57.15 3krf s GLN 2 Cb 0.00 -2.40 0.67 0.00 1.00 0.00 0.00 33.01 32.28 3krf s GLN 2 CO 0.00 -0.52 1.75 -1.00 -2.12 0.00 0.00 175.29 173.40 3krf h PRO 3 N 2.05 0.60 -0.04 2.91 0.13 -2.05 -1.45 132.00 134.16 3krf h PRO 3 Ca -0.49 -0.04 -0.00 0.00 -0.87 0.00 0.00 66.00 64.60 3krf h PRO 3 Cb 1.24 -0.14 -0.00 0.00 0.13 0.00 0.00 31.00 32.24 3krf h PRO 3 CO 0.60 0.40 0.01 -0.92 -0.23 0.00 0.00 178.00 177.86 3krf h TYR 4 N 0.62 0.07 -0.53 1.56 3.20 -1.99 -1.60 116.97 118.30 3krf h TYR 4 Ca 0.54 -0.01 -0.03 0.00 3.14 0.00 0.00 58.73 62.36 3krf h TYR 4 Cb 0.87 -0.02 -0.02 0.00 1.54 0.00 0.00 36.73 39.10 3krf h TYR 4 CO -0.06 0.31 0.20 -1.49 -1.64 0.00 0.00 178.16 175.48 3krf h TRP 5 N -0.19 0.82 0.00 -3.82 4.06 -1.74 -1.63 115.95 113.45 3krf h TRP 5 Ca 0.01 -0.07 -0.03 0.00 2.06 0.00 0.00 58.89 60.86 3krf h TRP 5 Cb 0.28 -0.24 -0.00 0.00 -1.00 0.00 0.00 29.16 28.19 3krf h TRP 5 CO 0.02 0.68 -0.16 0.00 -3.56 0.00 0.00 178.44 175.42 3krf h ALA 6 N 1.05 1.45 0.11 1.49 0.00 -1.33 0.12 119.26 122.15 3krf h ALA 6 Ca 0.18 -0.15 -0.28 0.00 0.00 0.00 0.00 54.91 54.66 3krf h ALA 6 Cb 0.22 -0.03 0.02 0.00 0.00 0.00 0.00 17.79 18.00 3krf h ALA 6 CO -0.01 0.21 -1.20 0.00 0.00 0.00 0.00 179.25 178.24 3krf h ALA 7 N 1.84 0.09 -0.14 0.00 0.00 -0.50 -2.00 119.26 118.55 3krf h ALA 7 Ca -0.00 -0.80 -0.01 0.00 0.00 0.00 0.00 54.91 54.11 3krf h ALA 7 Cb 0.35 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 3krf h ALA 7 CO 0.02 0.79 0.06 0.82 0.00 0.00 0.00 179.25 180.94 3krf h ILE 8 N 0.20 1.15 -0.72 0.00 2.04 -0.85 -2.59 117.51 116.74 3krf h ILE 8 Ca -0.16 -0.44 0.10 0.00 1.00 0.00 0.00 64.86 65.36 3krf h ILE 8 Cb 1.88 1.18 -0.07 0.00 -0.74 0.00 0.00 36.82 39.07 3krf h ILE 8 CO 0.22 0.14 0.36 -0.08 0.00 0.00 0.00 178.15 178.78 3krf h GLU 9 N 0.07 0.59 0.00 2.37 4.81 -0.80 -1.12 114.58 120.50 3krf h GLU 9 Ca 0.05 -0.04 -0.03 0.00 -0.13 0.00 0.00 59.36 59.21 3krf h GLU 9 Cb 0.16 -0.13 -0.00 0.00 0.63 0.00 0.00 28.75 29.40 3krf h GLU 9 CO -0.00 0.39 -0.14 0.00 -0.73 0.00 0.00 179.01 178.53 3krf h ALA 10 N 1.44 1.72 -0.03 2.92 0.00 -1.10 -0.74 119.26 123.48 3krf h ALA 10 Ca 0.36 -0.13 -0.16 0.00 0.00 0.00 0.00 54.91 54.98 3krf h ALA 10 Cb 0.38 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 3krf h ALA 10 CO -0.27 0.17 -0.70 -0.44 0.00 0.00 0.00 179.25 178.01 3krf h ASP 11 N 0.00 0.17 -0.05 0.00 3.32 -0.85 0.32 116.42 119.33 3krf h ASP 11 Ca -0.00 -0.11 -0.21 0.00 0.02 0.00 0.00 57.03 56.73 3krf h ASP 11 Cb 0.25 -0.05 0.00 0.00 0.22 0.00 0.00 39.33 39.76 3krf h ASP 11 CO 0.02 0.81 -0.74 0.40 -1.72 0.00 0.00 179.24 178.01 3krf h ILE 12 N 0.10 1.30 -0.37 0.35 2.04 -0.55 0.35 117.51 120.73 3krf h ILE 12 Ca -0.02 -1.99 -0.01 0.00 1.00 0.00 0.00 64.86 63.85 3krf h ILE 12 Cb 1.24 1.97 -0.02 0.00 -0.74 0.00 0.00 36.82 39.27 3krf h ILE 12 CO 0.10 0.62 0.21 -0.08 0.00 0.00 0.00 178.15 179.00 3krf h GLU 13 N 0.48 0.51 0.25 2.37 4.81 -0.94 0.20 114.58 122.26 3krf h GLU 13 Ca -0.04 -0.05 -0.01 0.00 -0.13 0.00 0.00 59.36 59.13 3krf h GLU 13 Cb 1.35 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 30.62 3krf h GLU 13 CO 0.15 0.41 -0.16 0.00 -0.73 0.00 0.00 179.01 178.67 3krf h ARG 14 N 0.48 -0.39 -0.68 1.92 3.08 -0.85 -0.27 114.38 117.67 3krf h ARG 14 Ca 0.13 0.03 0.12 0.00 0.07 0.00 0.00 59.98 60.33 3krf h ARG 14 Cb 0.04 0.09 -0.09 0.00 0.08 0.00 0.00 29.97 30.09 3krf h ARG 14 CO -0.02 -0.26 0.24 -0.92 -1.07 0.00 0.00 179.97 177.94 3krf h TYR 15 N -0.40 0.41 -0.84 3.04 5.03 -0.65 -0.54 116.97 123.02 3krf h TYR 15 Ca -0.02 0.03 -0.04 0.00 2.58 0.00 0.00 58.73 61.29 3krf h TYR 15 Cb 0.34 -0.08 -0.04 0.00 1.55 0.00 0.00 36.73 38.50 3krf h TYR 15 CO -0.09 0.05 0.39 -0.07 -1.32 0.00 0.00 178.16 177.11 3krf h LEU 16 N 0.39 1.11 -0.44 2.82 3.38 -0.11 -0.82 115.31 121.64 3krf h LEU 16 Ca 0.36 -0.14 -0.15 0.00 0.09 0.00 0.00 57.88 58.04 3krf h LEU 16 Cb 0.52 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 3krf h LEU 16 CO -0.38 0.94 -0.29 0.11 0.09 0.00 0.00 178.44 178.91 3krf h LYS 17 N 1.20 0.97 0.00 1.13 1.57 -0.18 -1.30 116.57 119.96 3krf h LYS 17 Ca 0.29 -0.46 -0.03 0.00 -1.87 0.00 0.00 60.65 58.57 3krf h LYS 17 Cb 0.14 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.44 3krf h LYS 17 CO -0.03 1.13 -0.16 -0.22 -0.57 0.00 0.00 179.45 179.59 3krf h LYS 18 N 0.81 0.00 0.00 3.15 3.64 -0.99 -3.09 116.57 120.09 3krf h LYS 18 Ca 0.09 0.00 -0.11 0.00 -1.27 0.00 0.00 60.65 59.36 3krf h LYS 18 Cb 0.88 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.69 3krf h LYS 18 CO 0.08 0.16 -1.07 0.77 -2.27 0.00 0.00 179.45 177.12 3krf h SER 19 N 0.00 0.00 -4.10 4.20 0.02 -0.37 -3.42 113.55 109.88 3krf h SER 19 Ca -0.00 0.00 -0.66 0.00 -0.84 0.00 0.00 61.79 60.29 3krf h SER 19 Cb 0.51 0.00 -0.39 0.00 0.14 0.00 0.00 62.40 62.66 3krf h SER 19 CO 0.02 0.39 -0.59 -0.63 -1.14 0.00 0.00 176.83 174.89 3krf s ILE 20 N -3.05 2.82 -0.25 3.27 1.01 -0.57 -5.07 121.20 119.35 3krf s ILE 20 Ca -0.01 -2.93 -0.09 0.00 0.00 0.00 0.00 60.65 57.62 3krf s ILE 20 Cb 0.08 -2.94 -0.04 0.00 0.01 0.00 0.00 42.46 39.57 3krf s ILE 20 CO 0.79 -0.76 0.13 0.42 0.00 0.00 0.00 174.94 175.51 3krf s THR 21 N 0.13 4.93 -0.00 2.92 -4.23 -1.26 -4.81 115.64 113.32 3krf s THR 21 Ca 0.15 0.04 -0.33 0.00 -1.18 0.00 0.00 61.69 60.37 3krf s THR 21 Cb -0.23 -3.31 -0.11 0.00 1.34 0.00 0.00 72.50 70.19 3krf s THR 21 CO -0.03 0.32 1.86 -0.38 -0.54 0.00 0.00 174.62 175.85 3krf n ILE 22 N 4.68 0.52 -4.07 2.99 5.41 -1.26 -4.95 119.36 122.68 3krf n ILE 22 Ca -0.15 -0.09 -0.13 0.00 1.00 0.00 0.00 62.75 63.38 3krf n ILE 22 Cb 0.52 -1.96 -0.05 0.00 -0.71 0.00 0.00 39.64 37.44 3krf n ILE 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3krf s ARG 23 N 3.59 1.75 0.34 0.38 1.70 -1.26 -5.06 118.95 120.39 3krf s ARG 23 Ca 0.89 -1.61 -0.26 0.00 -0.47 0.00 0.00 55.73 54.28 3krf s ARG 23 Cb -0.61 0.44 -0.09 0.00 -0.57 0.00 0.00 34.95 34.11 3krf s ARG 23 CO 0.46 -0.72 1.02 -2.14 -1.08 0.00 0.00 175.30 172.84 3krf s PRO 24 N -3.40 4.44 -0.19 3.89 0.02 -1.26 -2.01 135.00 136.48 3krf s PRO 24 Ca 0.29 1.52 -0.29 0.00 0.02 0.00 0.00 61.00 62.54 3krf s PRO 24 Cb 0.00 -2.81 -0.00 0.00 0.02 0.00 0.00 34.50 31.71 3krf s PRO 24 CO 0.16 0.11 1.15 -1.25 -0.33 0.00 0.00 177.00 176.84 3krf s PRO 25 N -2.05 4.25 0.33 5.54 0.04 -1.26 -5.02 135.00 136.83 3krf s PRO 25 Ca 0.51 1.52 0.05 0.00 0.04 0.00 0.00 61.00 63.12 3krf s PRO 25 Cb -0.23 -3.70 0.57 0.00 0.04 0.00 0.00 34.50 31.17 3krf s PRO 25 CO 0.30 -0.66 1.83 1.49 0.04 0.00 0.00 177.00 180.00 3krf h GLU 26 N 7.83 0.47 0.00 4.56 4.81 -1.82 0.08 114.58 130.50 3krf h GLU 26 Ca -0.23 -0.12 0.00 0.00 -0.13 0.00 0.00 59.36 58.88 3krf h GLU 26 Cb 1.08 -0.06 0.00 0.00 0.63 0.00 0.00 28.75 30.41 3krf h GLU 26 CO 0.97 0.57 0.23 0.00 -0.73 0.00 0.00 179.01 180.05 3krf h THR 27 N 0.44 0.00 0.00 0.32 1.03 -1.99 0.87 112.91 113.58 3krf h THR 27 Ca 0.09 0.00 -0.36 0.00 -0.01 0.00 0.00 66.41 66.13 3krf h THR 27 Cb 0.44 0.65 -0.05 0.00 -1.07 0.00 0.00 68.15 68.11 3krf h THR 27 CO 0.02 0.00 -2.18 0.52 -0.01 0.00 0.00 175.52 173.87 3krf n VAL 28 N -2.72 1.44 0.47 0.00 0.31 -0.09 -4.60 118.33 113.14 3krf n VAL 28 Ca -0.02 -0.27 0.13 0.00 -0.01 0.00 0.00 64.34 64.17 3krf n VAL 28 Cb 0.27 -1.94 0.35 0.00 -0.91 0.00 0.00 33.84 31.61 3krf n VAL 28 CO 0.00 0.00 0.00 -0.26 -1.32 0.00 0.00 176.83 175.25 3krf h PHE 29 N -0.94 0.00 0.26 3.52 -1.00 -1.00 -2.82 116.94 114.97 3krf h PHE 29 Ca -0.54 0.00 -0.01 0.00 2.81 0.00 0.00 57.97 60.23 3krf h PHE 29 Cb 1.46 0.00 0.00 0.00 3.61 0.00 0.00 35.95 41.02 3krf h PHE 29 CO -0.14 0.00 -0.12 0.78 -1.61 0.00 0.00 178.31 177.21 3krf h GLY 30 N 4.11 -0.36 0.90 -1.45 0.00 -1.08 -0.61 103.07 104.57 3krf h GLY 30 Ca 0.00 0.13 0.03 0.00 0.00 0.00 0.00 47.33 47.50 3krf h GLY 30 CO 0.00 -0.13 0.61 -2.55 0.00 0.00 0.00 176.54 174.47 3krf h PRO 31 N -0.90 1.17 -0.45 4.80 0.11 -1.74 0.82 132.00 135.80 3krf h PRO 31 Ca -0.04 -0.07 0.01 0.00 0.11 0.00 0.00 66.00 66.02 3krf h PRO 31 Cb 0.51 -0.26 -0.03 0.00 0.11 0.00 0.00 31.00 31.33 3krf h PRO 31 CO 0.06 0.77 0.28 1.98 -0.21 0.00 0.00 178.00 180.88 3krf h MET 32 N 1.20 0.55 0.15 1.05 4.05 -1.49 0.62 114.93 121.06 3krf h MET 32 Ca 0.37 -0.03 -0.01 0.00 -0.28 0.00 0.00 59.70 59.75 3krf h MET 32 Cb -0.02 -0.12 0.00 0.00 -0.80 0.00 0.00 31.60 30.65 3krf h MET 32 CO -0.11 0.36 -0.07 1.25 0.23 0.00 0.00 176.91 178.57 3krf h HIS 33 N 0.57 -0.19 0.08 1.39 6.17 -0.66 -2.69 115.15 119.82 3krf h HIS 33 Ca 0.17 -0.00 0.01 0.00 0.71 0.00 0.00 60.37 61.26 3krf h HIS 33 Cb -0.02 0.06 -0.02 0.00 2.52 0.00 0.00 27.41 29.95 3krf h HIS 33 CO -0.06 0.14 -0.15 1.25 0.71 0.00 0.00 177.93 179.82 3krf h HIS 34 N -0.53 -0.40 -0.15 5.26 6.17 -0.78 -2.93 115.15 121.79 3krf h HIS 34 Ca -0.02 0.01 -0.03 0.00 0.71 0.00 0.00 60.37 61.03 3krf h HIS 34 Cb 0.41 0.17 -0.01 0.00 2.52 0.00 0.00 27.41 30.50 3krf h HIS 34 CO 0.03 -0.23 -0.05 -0.07 0.71 0.00 0.00 177.93 178.32 3krf h LEU 35 N -0.30 0.20 -0.59 0.26 3.38 -0.96 0.36 115.31 117.67 3krf h LEU 35 Ca 0.02 -0.03 0.03 0.00 0.09 0.00 0.00 57.88 57.99 3krf h LEU 35 Cb 0.32 -0.05 -0.04 0.00 0.09 0.00 0.00 40.66 40.98 3krf h LEU 35 CO -0.09 0.29 0.36 0.74 0.09 0.00 0.00 178.44 179.83 3krf h THR 36 N 0.21 1.07 0.00 0.22 2.02 -1.29 -2.66 112.91 112.48 3krf h THR 36 Ca 0.05 -0.24 0.00 0.00 0.77 0.00 0.00 66.41 66.99 3krf h THR 36 Cb 0.24 0.30 0.00 0.00 -1.74 0.00 0.00 68.15 66.95 3krf h THR 36 CO 0.01 0.13 -0.53 0.49 0.37 0.00 0.00 175.52 175.99 3krf n PHE 37 N -4.75 0.51 0.44 3.16 3.01 -0.92 -3.31 117.46 115.61 3krf n PHE 37 Ca 0.05 0.15 0.13 0.00 1.01 0.00 0.00 57.45 58.79 3krf n PHE 37 Cb 0.08 -0.64 0.36 0.00 -0.01 0.00 0.00 39.48 39.28 3krf n PHE 37 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3krf h ALA 38 N 2.58 1.00 -2.22 4.37 0.00 -0.60 -3.44 119.26 120.95 3krf h ALA 38 Ca 0.00 0.00 -0.46 0.00 0.00 0.00 0.00 54.91 54.45 3krf h ALA 38 Cb 0.71 0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.51 3krf h ALA 38 CO 0.00 0.00 0.37 0.00 0.00 0.00 0.00 179.25 179.62 3krf s ALA 39 N -3.20 2.93 0.89 0.00 0.00 -1.07 -4.99 121.76 116.32 3krf s ALA 39 Ca 0.08 0.50 -0.11 0.00 0.00 0.00 0.00 51.96 52.43 3krf s ALA 39 Cb 0.09 -3.21 0.13 0.00 0.00 0.00 0.00 23.12 20.14 3krf s ALA 39 CO 0.59 -0.18 1.16 -1.25 0.00 0.00 0.00 175.76 176.08 3krf s PRO 40 N -3.30 1.13 0.45 0.00 0.04 -1.26 -4.97 135.00 127.08 3krf s PRO 40 Ca 0.65 1.58 -0.21 0.00 0.04 0.00 0.00 61.00 63.05 3krf s PRO 40 Cb -0.13 -1.74 -0.10 0.00 0.04 0.00 0.00 34.50 32.57 3krf s PRO 40 CO 0.19 -2.55 1.00 0.00 0.04 0.00 0.00 177.00 175.68 3krf s ALA 41 N -2.58 2.98 -0.04 8.56 0.00 -1.26 -4.93 121.76 124.49 3krf s ALA 41 Ca 0.68 0.54 0.04 0.00 0.00 0.00 0.00 51.96 53.21 3krf s ALA 41 Cb -0.24 -3.21 -0.00 0.00 0.00 0.00 0.00 23.12 19.67 3krf s ALA 41 CO 0.57 -0.10 -0.15 -0.08 0.00 0.00 0.00 175.76 176.00 3krf s THR 42 N -2.00 1.25 -0.43 0.00 -1.32 -1.26 -5.01 115.64 106.86 3krf s THR 42 Ca 0.63 -0.61 0.25 0.00 -1.21 0.00 0.00 61.69 60.75 3krf s THR 42 Cb -0.14 -1.08 0.26 0.00 -1.51 0.00 0.00 72.50 70.03 3krf s THR 42 CO 0.18 0.37 1.74 0.00 -2.21 0.00 0.00 174.62 174.70 3krf h ALA 43 N 6.35 1.00 0.00 11.08 0.00 -2.00 -2.60 119.26 133.09 3krf h ALA 43 Ca -0.33 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.58 3krf h ALA 43 Cb 1.17 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.96 3krf h ALA 43 CO 0.48 0.00 -0.03 0.00 0.00 0.00 0.00 179.25 179.70 3krf h ALA 44 N 2.25 1.07 0.00 0.00 0.00 -1.89 -0.02 119.26 120.67 3krf h ALA 44 Ca 0.00 -0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.76 3krf h ALA 44 Cb 0.39 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 3krf h ALA 44 CO 0.00 0.03 -0.76 1.03 0.00 0.00 0.00 179.25 179.56 3krf h SER 45 N 0.00 0.00 0.40 0.00 0.87 -1.76 -3.13 113.55 109.93 3krf h SER 45 Ca -0.00 -0.58 -0.07 0.00 -1.23 0.00 0.00 61.79 59.90 3krf h SER 45 Cb 0.25 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.20 3krf h SER 45 CO 0.00 1.23 -0.35 0.71 -0.53 0.00 0.00 176.83 177.89 3krf h THR 46 N -1.00 1.19 -0.19 2.23 1.35 -1.60 -1.55 112.91 113.34 3krf h THR 46 Ca -0.20 -1.23 -0.04 0.00 -0.55 0.00 0.00 66.41 64.40 3krf h THR 46 Cb 1.08 1.67 -0.01 0.00 -1.73 0.00 0.00 68.15 69.16 3krf h THR 46 CO -0.12 0.34 -0.06 0.25 -0.25 0.00 0.00 175.52 175.69 3krf h LEU 47 N 0.00 0.27 -0.38 3.87 5.85 -1.14 -0.21 115.31 123.57 3krf h LEU 47 Ca -0.00 -0.04 -0.05 0.00 0.84 0.00 0.00 57.88 58.62 3krf h LEU 47 Cb 0.64 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.59 3krf h LEU 47 CO 0.05 0.37 0.04 0.00 -0.34 0.00 0.00 178.44 178.56 3krf h LEU 49 N 0.48 0.51 0.44 0.00 3.38 -1.36 -2.27 115.31 116.49 3krf h LEU 49 Ca 0.11 -0.38 -0.02 0.00 0.09 0.00 0.00 57.88 57.68 3krf h LEU 49 Cb 0.40 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.02 3krf h LEU 49 CO 0.01 0.77 -0.22 0.00 0.09 0.00 0.00 178.44 179.09 3krf h ALA 50 N 0.75 -0.61 -0.96 1.53 0.00 -0.99 -1.98 119.26 117.00 3krf h ALA 50 Ca 0.06 -0.13 0.18 0.00 0.00 0.00 0.00 54.91 55.02 3krf h ALA 50 Cb 0.56 0.25 -0.10 0.00 0.00 0.00 0.00 17.79 18.50 3krf h ALA 50 CO 0.03 -0.85 0.56 0.00 0.00 0.00 0.00 179.25 178.99 3krf h ALA 51 N -0.05 1.56 0.42 0.00 0.00 -0.57 -1.50 119.26 119.11 3krf h ALA 51 Ca -0.06 0.08 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 3krf h ALA 51 Cb 0.48 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 3krf h ALA 51 CO 0.09 -0.07 -0.34 0.00 0.00 0.00 0.00 179.25 178.93 3krf h GLU 53 N -0.74 -0.01 -0.99 0.00 5.08 -0.84 -2.62 114.58 114.46 3krf h GLU 53 Ca -0.05 0.00 0.19 0.00 -1.00 0.00 0.00 59.36 58.50 3krf h GLU 53 Cb 0.62 0.00 -0.10 0.00 0.50 0.00 0.00 28.75 29.77 3krf h GLU 53 CO 0.00 -0.01 0.61 1.25 -1.00 0.00 0.00 179.01 179.87 3krf h LEU 54 N -0.01 0.73 0.00 1.33 5.85 -1.14 -2.52 115.31 119.55 3krf h LEU 54 Ca 0.33 0.09 0.00 0.00 0.84 0.00 0.00 57.88 59.13 3krf h LEU 54 Cb 0.51 -0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.49 3krf h LEU 54 CO -0.71 0.26 -0.67 -0.37 -0.34 0.00 0.00 178.44 176.61 3krf h VAL 55 N 0.71 0.00 0.00 1.05 -1.51 -1.38 -3.49 116.25 111.63 3krf h VAL 55 Ca 0.56 -0.67 0.00 0.00 -1.23 0.00 0.00 66.70 65.36 3krf h VAL 55 Cb 0.94 1.27 0.00 0.00 -2.13 0.00 0.00 31.29 31.38 3krf h VAL 55 CO -0.34 0.00 0.00 0.61 -1.23 0.00 0.00 177.57 176.61 3krf n GLY 56 N 1.27 -0.57 1.39 5.19 0.00 -0.95 -4.75 105.19 106.78 3krf n GLY 56 Ca 0.02 0.25 -0.02 0.00 0.00 0.00 0.00 46.02 46.27 3krf n GLY 56 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3krf n GLY 57 N 0.00 -0.63 3.49 -0.02 0.00 -1.20 -4.73 105.19 102.10 3krf n GLY 57 Ca 0.00 -0.01 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 3krf n GLY 57 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3krf s ASP 58 N -0.50 4.38 0.51 1.61 1.47 -1.26 -4.16 116.67 118.72 3krf s ASP 58 Ca 0.02 -0.16 0.43 0.00 1.18 0.00 0.00 52.55 54.03 3krf s ASP 58 Cb 0.01 -1.34 1.64 0.00 -0.34 0.00 0.00 42.92 42.89 3krf s ASP 58 CO 0.04 0.27 1.57 0.08 0.68 0.00 0.00 175.17 177.82 3krf h ARG 59 N 5.94 0.00 0.00 2.11 0.11 -1.93 0.50 114.38 121.11 3krf h ARG 59 Ca -0.39 -0.00 -0.01 0.00 0.10 0.00 0.00 59.98 59.68 3krf h ARG 59 Cb 1.18 -0.00 -0.00 0.00 1.11 0.00 0.00 29.97 32.26 3krf h ARG 59 CO 0.55 0.00 -0.06 0.66 0.10 0.00 0.00 179.97 181.22 3krf h SER 60 N 0.00 0.00 0.19 0.08 4.64 -1.96 -1.98 113.55 114.53 3krf h SER 60 Ca 0.92 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 62.21 3krf h SER 60 Cb 3.40 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 65.49 3krf h SER 60 CO -0.21 0.06 -0.14 1.56 -0.87 0.00 0.00 176.83 177.24 3krf h GLN 61 N 0.00 0.00 -0.22 4.77 4.20 -0.35 -3.01 115.11 120.50 3krf h GLN 61 Ca -0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3krf h GLN 61 Cb 0.11 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.89 3krf h GLN 61 CO 0.01 0.14 0.00 0.00 -0.67 0.00 0.00 178.83 178.31 3krf n ALA 62 N -2.45 2.40 0.19 3.87 0.00 -0.77 -4.70 120.51 119.06 3krf n ALA 62 Ca -0.02 -0.86 -0.15 0.00 0.00 0.00 0.00 53.44 52.41 3krf n ALA 62 Cb 0.22 -0.64 -0.08 0.00 0.00 0.00 0.00 19.45 18.95 3krf n ALA 62 CO 0.00 0.00 0.00 1.98 0.00 0.00 0.00 177.50 179.48 3krf h MET 63 N 3.40 -0.39 -0.81 0.00 -1.53 -1.36 -0.56 114.93 113.67 3krf h MET 63 Ca 0.00 0.03 0.15 0.00 -3.44 0.00 0.00 59.70 56.43 3krf h MET 63 Cb 0.79 0.09 -0.10 0.00 -0.55 0.00 0.00 31.60 31.83 3krf h MET 63 CO 0.00 -0.26 0.38 0.00 0.14 0.00 0.00 176.91 177.17 3krf h ALA 64 N 0.28 1.19 -0.34 0.39 0.00 -1.84 0.14 119.26 119.09 3krf h ALA 64 Ca -0.04 0.10 -0.07 0.00 0.00 0.00 0.00 54.91 54.90 3krf h ALA 64 Cb 0.32 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 3krf h ALA 64 CO 0.07 -0.15 -0.05 0.00 0.00 0.00 0.00 179.25 179.12 3krf h ALA 65 N 1.56 0.46 -0.85 0.00 0.00 -1.82 -0.94 119.26 117.68 3krf h ALA 65 Ca 0.45 -0.28 0.03 0.00 0.00 0.00 0.00 54.91 55.11 3krf h ALA 65 Cb 0.66 -0.12 -0.05 0.00 0.00 0.00 0.00 17.79 18.28 3krf h ALA 65 CO -0.38 0.27 0.55 0.00 0.00 0.00 0.00 179.25 179.69 3krf h ALA 66 N 0.83 1.11 -0.61 0.00 0.00 0.72 -0.13 119.26 121.17 3krf h ALA 66 Ca 0.09 -0.04 -0.08 0.00 0.00 0.00 0.00 54.91 54.88 3krf h ALA 66 Cb 0.53 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.00 3krf h ALA 66 CO 0.03 0.40 0.05 0.00 0.00 0.00 0.00 179.25 179.72 3krf h ALA 67 N 1.34 0.93 -0.65 0.00 0.00 -0.65 -2.09 119.26 118.14 3krf h ALA 67 Ca 0.33 -0.28 -0.09 0.00 0.00 0.00 0.00 54.91 54.87 3krf h ALA 67 Cb -0.02 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 3krf h ALA 67 CO -0.11 0.65 0.05 0.00 0.00 0.00 0.00 179.25 179.85 3krf h ALA 68 N 1.08 0.87 -0.36 0.00 0.00 -0.43 -1.70 119.26 118.73 3krf h ALA 68 Ca 0.18 -0.30 -0.02 0.00 0.00 0.00 0.00 54.91 54.78 3krf h ALA 68 Cb 0.48 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 3krf h ALA 68 CO 0.02 0.68 0.15 0.82 0.00 0.00 0.00 179.25 180.92 3krf h ILE 69 N 1.02 1.18 -0.80 0.00 2.04 -0.83 -1.22 117.51 118.90 3krf h ILE 69 Ca 0.19 -0.54 0.03 0.00 1.00 0.00 0.00 64.86 65.53 3krf h ILE 69 Cb 0.51 0.88 -0.05 0.00 -0.74 0.00 0.00 36.82 37.42 3krf h ILE 69 CO 0.02 0.20 0.52 -0.74 0.00 0.00 0.00 178.15 178.15 3krf h HIS 70 N 0.43 0.97 -0.61 1.37 2.76 -1.16 -1.09 115.15 117.82 3krf h HIS 70 Ca 0.12 0.02 -0.09 0.00 -2.20 0.00 0.00 60.37 58.22 3krf h HIS 70 Cb 0.16 -0.32 -0.02 0.00 1.55 0.00 0.00 27.41 28.78 3krf h HIS 70 CO -0.01 0.57 0.01 -0.07 -1.30 0.00 0.00 177.93 177.13 3krf h LEU 71 N 1.02 1.05 -0.45 0.26 3.38 -1.05 0.35 115.31 119.88 3krf h LEU 71 Ca 0.32 -0.29 -0.15 0.00 0.09 0.00 0.00 57.88 57.84 3krf h LEU 71 Cb -0.02 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.44 3krf h LEU 71 CO -0.10 1.09 -0.38 0.58 0.09 0.00 0.00 178.44 179.71 3krf h VAL 72 N 0.98 1.28 -0.37 1.22 2.07 -0.96 0.12 116.25 120.59 3krf h VAL 72 Ca 0.18 -1.56 -0.12 0.00 0.82 0.00 0.00 66.70 66.02 3krf h VAL 72 Cb 0.55 1.40 -0.01 0.00 -1.52 0.00 0.00 31.29 31.71 3krf h VAL 72 CO 0.03 0.52 -0.25 -0.74 0.02 0.00 0.00 177.57 177.14 3krf h HIS 73 N 0.72 0.96 -0.64 1.57 -0.00 -0.90 -2.65 115.15 114.21 3krf h HIS 73 Ca 0.06 -0.26 0.03 0.00 -0.00 0.00 0.00 60.37 60.19 3krf h HIS 73 Cb 0.96 -0.21 -0.04 0.00 -0.00 0.00 0.00 27.41 28.12 3krf h HIS 73 CO 0.06 1.03 0.40 0.00 -0.00 0.00 0.00 177.93 179.42 3krf h ALA 74 N 0.78 0.83 -0.83 5.26 0.00 0.28 -0.86 119.26 124.71 3krf h ALA 74 Ca 0.07 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.94 3krf h ALA 74 Cb 0.82 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 18.36 3krf h ALA 74 CO 0.07 0.16 0.45 0.00 0.00 0.00 0.00 179.25 179.92 3krf h ALA 75 N 1.27 1.22 -0.09 0.00 0.00 -0.73 -2.27 119.26 118.66 3krf h ALA 75 Ca 0.25 -0.13 -0.13 0.00 0.00 0.00 0.00 54.91 54.91 3krf h ALA 75 Cb 0.00 -0.33 -0.01 0.00 0.00 0.00 0.00 17.79 17.45 3krf h ALA 75 CO -0.10 0.63 -0.51 0.00 0.00 0.00 0.00 179.25 179.27 3krf h ALA 76 N 1.32 0.97 -0.24 0.00 0.00 -0.95 -2.42 119.26 117.94 3krf h ALA 76 Ca 0.29 -0.48 -0.15 0.00 0.00 0.00 0.00 54.91 54.57 3krf h ALA 76 Cb 0.04 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.75 3krf h ALA 76 CO -0.05 0.66 -0.44 -0.92 0.00 0.00 0.00 179.25 178.51 3krf h TYR 77 N 0.18 0.90 -0.27 0.00 3.20 -0.92 -0.47 116.97 119.60 3krf h TYR 77 Ca 0.01 -0.32 -0.00 0.00 3.14 0.00 0.00 58.73 61.55 3krf h TYR 77 Cb 0.97 -0.17 -0.01 0.00 1.54 0.00 0.00 36.73 39.06 3krf h TYR 77 CO 0.02 1.11 0.16 0.28 -1.64 0.00 0.00 178.16 178.08 3krf h VAL 78 N 0.44 1.11 -0.23 1.81 2.07 -1.36 -2.68 116.25 117.41 3krf h VAL 78 Ca 0.01 -0.26 -0.13 0.00 0.82 0.00 0.00 66.70 67.15 3krf h VAL 78 Cb 1.04 0.78 -0.01 0.00 -1.52 0.00 0.00 31.29 31.58 3krf h VAL 78 CO 0.10 0.10 -0.39 0.45 0.02 0.00 0.00 177.57 177.85 3krf h HIS 79 N 0.34 0.61 0.00 1.57 3.86 -1.42 -2.86 115.15 117.25 3krf h HIS 79 Ca 0.10 -0.17 0.00 0.00 -1.16 0.00 0.00 60.37 59.14 3krf h HIS 79 Cb 0.03 -0.13 0.00 0.00 1.06 0.00 0.00 27.41 28.36 3krf h HIS 79 CO -0.04 0.83 0.00 1.05 0.86 0.00 0.00 177.93 180.63 3krf h GLU 80 N 0.43 0.00 -0.62 2.45 4.11 -0.88 -2.90 114.58 117.16 3krf h GLU 80 Ca 0.04 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.47 3krf h GLU 80 Cb 0.87 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.12 3krf h GLU 80 CO 0.07 0.00 0.00 0.72 0.07 0.00 0.00 179.01 179.87 3krf n HIS 81 N -3.02 1.42 -2.05 2.06 8.25 -1.03 -4.99 115.22 115.87 3krf n HIS 81 Ca 0.01 -0.62 -0.42 0.00 -0.26 0.00 0.00 57.72 56.43 3krf n HIS 81 Cb 0.32 -0.24 -0.03 0.00 1.12 0.00 0.00 29.99 31.16 3krf n HIS 81 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 3krf s LEU 82 N -1.84 4.37 -0.40 2.41 1.43 -1.10 -4.94 118.68 118.61 3krf s LEU 82 Ca 0.50 2.47 -0.27 0.00 -1.03 0.00 0.00 54.13 55.79 3krf s LEU 82 Cb 0.32 -3.59 -0.05 0.00 0.03 0.00 0.00 46.19 42.90 3krf s LEU 82 CO 0.24 -0.75 2.19 -2.84 0.23 0.00 0.00 176.35 175.42 3krf s PRO 83 N 1.24 2.67 -0.36 1.29 0.02 -1.26 -4.95 135.00 133.66 3krf s PRO 83 Ca 0.68 1.51 -0.11 0.00 0.02 0.00 0.00 61.00 63.09 3krf s PRO 83 Cb -0.40 -4.44 0.01 0.00 0.02 0.00 0.00 34.50 29.70 3krf s PRO 83 CO 0.31 -2.63 0.21 -0.51 -0.33 0.00 0.00 177.00 174.04 3krf s LEU 84 N 9.80 4.59 0.19 -5.54 1.43 -1.26 -4.96 118.68 122.93 3krf s LEU 84 Ca 0.92 -0.82 -0.21 0.00 -1.03 0.00 0.00 54.13 52.99 3krf s LEU 84 Cb -0.22 -2.04 0.12 0.00 0.03 0.00 0.00 46.19 44.07 3krf s LEU 84 CO 0.29 -0.33 1.57 0.71 0.23 0.00 0.00 176.35 178.83 3krf h THR 85 N 5.76 0.12 0.00 5.49 1.35 -2.02 -2.60 112.91 121.01 3krf h THR 85 Ca -0.28 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.58 3krf h THR 85 Cb 1.12 0.12 0.00 0.00 -1.73 0.00 0.00 68.15 67.66 3krf h THR 85 CO 0.66 0.00 0.00 -0.90 -0.25 0.00 0.00 175.52 175.03 3krf n ASP 86 N -5.43 0.00 -3.75 5.36 5.75 -1.26 -4.87 116.55 112.34 3krf n ASP 86 Ca 0.05 -0.78 -0.25 0.00 -0.01 0.00 0.00 54.79 53.80 3krf n ASP 86 Cb 0.36 0.00 0.04 0.00 -1.03 0.00 0.00 41.12 40.49 3krf n ASP 86 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3krf n GLY 87 N -0.03 -0.40 0.13 6.12 0.00 -0.98 -4.89 105.19 105.14 3krf n GLY 87 Ca 0.04 0.17 -0.21 0.00 0.00 0.00 0.00 46.02 46.02 3krf n GLY 87 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 3krf h SER 88 N -2.06 0.61 -3.54 1.61 0.87 -1.90 -3.43 113.55 105.71 3krf h SER 88 Ca -0.59 -0.74 -0.71 0.00 -1.23 0.00 0.00 61.79 58.51 3krf h SER 88 Cb 1.37 -0.20 -0.21 0.00 -0.44 0.00 0.00 62.40 62.92 3krf h SER 88 CO 0.60 1.60 -0.44 0.00 -0.53 0.00 0.00 176.83 178.06 3krf s ARG 89 N -2.61 3.07 -0.56 2.24 1.70 -1.26 -4.96 118.95 116.57 3krf s ARG 89 Ca -0.10 -0.95 -0.13 0.00 -0.47 0.00 0.00 55.73 54.09 3krf s ARG 89 Cb 0.06 -3.95 -0.15 0.00 -0.57 0.00 0.00 34.95 30.34 3krf s ARG 89 CO 0.89 -0.69 1.39 -0.35 -1.08 0.00 0.00 175.30 175.46 3krf n PRO 90 N 5.15 0.00 -0.92 3.89 -0.04 -1.26 -4.36 135.00 137.45 3krf n PRO 90 Ca -0.11 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.15 3krf n PRO 90 Cb 0.47 -0.73 -0.12 0.00 -0.04 0.00 0.00 33.50 33.08 3krf n PRO 90 CO 0.00 0.00 0.00 0.28 -0.04 0.00 0.00 175.50 175.74 3krf n VAL 91 N 3.78 0.00 -2.58 0.52 0.31 -1.26 -4.78 118.33 114.32 3krf n VAL 91 Ca 0.37 -0.16 -0.42 0.00 -0.01 0.00 0.00 64.34 64.13 3krf n VAL 91 Cb 0.04 -0.15 -0.03 0.00 -0.91 0.00 0.00 33.84 32.78 3krf n VAL 91 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 3krf s SER 92 N 2.71 7.28 0.40 4.52 0.01 -1.26 -4.95 113.70 122.40 3krf s SER 92 Ca 0.82 1.90 0.21 0.00 1.31 0.00 0.00 55.95 60.19 3krf s SER 92 Cb -0.65 -2.58 1.19 0.00 0.21 0.00 0.00 66.02 64.19 3krf s SER 92 CO 0.33 -0.28 1.71 0.50 0.41 0.00 0.00 173.24 175.90 3krf h LYS 93 N 6.19 0.29 0.00 12.44 3.11 -2.01 -3.24 116.57 133.34 3krf h LYS 93 Ca -0.42 -0.02 0.00 0.00 -2.81 0.00 0.00 60.65 57.40 3krf h LYS 93 Cb 1.21 -0.06 0.00 0.00 -1.00 0.00 0.00 32.23 32.38 3krf h LYS 93 CO 0.76 0.19 0.00 -2.30 -2.81 0.00 0.00 179.45 175.29 3krf n PRO 94 N -4.73 0.00 -3.89 1.90 -0.02 -1.26 -4.76 135.00 122.23 3krf n PRO 94 Ca 0.30 0.00 -0.28 0.00 -2.02 0.00 0.00 63.50 61.50 3krf n PRO 94 Cb 1.06 0.00 0.02 0.00 -0.02 0.00 0.00 33.50 34.56 3krf n PRO 94 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 3krf n ALA 95 N -2.29 -1.52 -0.61 3.55 0.00 -1.23 -4.92 120.51 113.49 3krf n ALA 95 Ca 0.00 0.06 -0.29 0.00 0.00 0.00 0.00 53.44 53.20 3krf n ALA 95 Cb 0.00 -3.56 0.21 0.00 0.00 0.00 0.00 19.45 16.10 3krf n ALA 95 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 3krf s ILE 96 N -3.44 2.06 0.44 0.00 -4.36 -1.26 -4.96 121.20 109.67 3krf s ILE 96 Ca 0.46 0.02 -0.22 0.00 -0.26 0.00 0.00 60.65 60.65 3krf s ILE 96 Cb -0.23 -2.06 -0.09 0.00 1.25 0.00 0.00 42.46 41.33 3krf s ILE 96 CO 0.84 -0.02 1.04 -1.10 0.24 0.00 0.00 174.94 175.93 3krf s GLN 97 N -4.54 4.00 -0.22 0.37 -1.52 -1.26 -5.06 119.66 111.43 3krf s GLN 97 Ca 0.68 1.42 -0.02 0.00 -1.95 0.00 0.00 55.36 55.49 3krf s GLN 97 Cb -0.24 -2.32 0.07 0.00 -0.22 0.00 0.00 33.01 30.30 3krf s GLN 97 CO 0.62 -0.26 0.02 -1.01 -0.25 0.00 0.00 175.29 174.41 3krf s HIS 98 N -1.84 1.46 0.20 0.91 3.76 -1.26 -5.01 115.29 113.51 3krf s HIS 98 Ca 0.62 -1.21 0.00 0.00 -0.15 0.00 0.00 55.06 54.33 3krf s HIS 98 Cb -0.19 -1.26 0.12 0.00 1.11 0.00 0.00 32.58 32.37 3krf s HIS 98 CO 0.23 -0.69 1.48 -0.22 -0.85 0.00 0.00 174.74 174.69 3krf h LYS 99 N 8.15 0.36 -6.20 1.40 3.64 -2.03 -3.46 116.57 118.44 3krf h LYS 99 Ca -0.16 -0.28 -0.57 0.00 -1.27 0.00 0.00 60.65 58.37 3krf h LYS 99 Cb 1.09 0.05 -0.11 0.00 -0.41 0.00 0.00 32.23 32.86 3krf h LYS 99 CO 0.37 0.90 -0.68 0.71 -2.27 0.00 0.00 179.45 178.49 3krf s TYR 100 N -3.70 2.57 0.93 1.91 2.02 -1.26 -5.13 117.35 114.69 3krf s TYR 100 Ca -0.05 -0.26 -0.12 0.00 -0.37 0.00 0.00 57.07 56.27 3krf s TYR 100 Cb 0.11 -1.15 0.15 0.00 -0.40 0.00 0.00 41.96 40.66 3krf s TYR 100 CO 0.83 0.64 1.09 0.20 -1.57 0.00 0.00 175.55 176.74 3krf s GLY 101 N -3.63 1.60 0.30 0.71 0.00 -1.26 -4.81 107.32 100.23 3krf s GLY 101 Ca 0.31 -0.15 0.04 0.00 0.00 0.00 0.00 44.72 44.93 3krf s GLY 101 CO 0.19 0.38 1.80 -2.55 0.00 0.00 0.00 173.10 172.92 3krf h PRO 102 N -1.65 0.83 -0.19 2.90 0.11 -1.99 -2.42 132.00 129.58 3krf h PRO 102 Ca -0.51 -0.05 -0.03 0.00 0.11 0.00 0.00 66.00 65.52 3krf h PRO 102 Cb 1.30 -0.19 -0.01 0.00 0.11 0.00 0.00 31.00 32.21 3krf h PRO 102 CO 0.55 0.55 0.01 -2.95 -0.21 0.00 0.00 178.00 175.95 3krf h ASN 103 N 0.85 0.33 0.08 -2.05 7.08 -1.98 0.55 115.58 120.45 3krf h ASN 103 Ca 0.54 -0.30 -0.05 0.00 -3.08 0.00 0.00 56.30 53.41 3krf h ASN 103 Cb 0.73 -0.09 -0.01 0.00 -2.08 0.00 0.00 38.32 36.87 3krf h ASN 103 CO -0.33 0.55 -0.17 0.58 -2.08 0.00 0.00 177.43 175.99 3krf h VAL 104 N 0.10 1.18 -0.04 6.14 2.07 -1.90 -1.39 116.25 122.42 3krf h VAL 104 Ca 0.06 -0.81 -0.07 0.00 0.82 0.00 0.00 66.70 66.69 3krf h VAL 104 Cb 0.38 1.28 0.00 0.00 -1.52 0.00 0.00 31.29 31.43 3krf h VAL 104 CO 0.01 0.25 -0.24 -0.33 0.02 0.00 0.00 177.57 177.28 3krf h GLU 105 N 0.17 0.23 0.01 1.57 5.08 -1.09 -0.50 114.58 120.06 3krf h GLU 105 Ca 0.03 -0.20 0.03 0.00 -1.00 0.00 0.00 59.36 58.22 3krf h GLU 105 Cb 0.40 0.04 -0.05 0.00 0.50 0.00 0.00 28.75 29.64 3krf h GLU 105 CO 0.03 0.86 -0.42 1.25 -1.00 0.00 0.00 179.01 179.72 3krf h LEU 106 N -0.33 -1.29 -0.64 1.33 5.85 -0.76 -1.23 115.31 118.24 3krf h LEU 106 Ca -0.02 0.15 -0.03 0.00 0.84 0.00 0.00 57.88 58.82 3krf h LEU 106 Cb 0.91 0.50 -0.03 0.00 0.37 0.00 0.00 40.66 42.41 3krf h LEU 106 CO 0.05 -0.46 0.27 -0.07 -0.34 0.00 0.00 178.44 177.89 3krf h LEU 107 N -0.59 0.87 -1.12 2.25 3.38 -1.30 -1.95 115.31 116.86 3krf h LEU 107 Ca 0.04 -0.16 -0.02 0.00 0.09 0.00 0.00 57.88 57.83 3krf h LEU 107 Cb 0.66 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 41.15 3krf h LEU 107 CO -0.31 0.79 0.34 0.74 0.09 0.00 0.00 178.44 180.10 3krf h THR 108 N 0.90 1.21 -0.09 0.22 2.02 -0.93 -0.23 112.91 116.02 3krf h THR 108 Ca 0.22 -0.58 0.03 0.00 0.77 0.00 0.00 66.41 66.84 3krf h THR 108 Cb 0.18 0.32 -0.03 0.00 -1.74 0.00 0.00 68.15 66.88 3krf h THR 108 CO -0.02 0.25 -0.07 1.23 0.37 0.00 0.00 175.52 177.27 3krf h GLY 109 N 1.02 0.00 2.00 2.16 0.00 -0.68 0.87 103.07 108.44 3krf h GLY 109 Ca 0.24 0.09 -0.00 0.00 0.00 0.00 0.00 47.33 47.66 3krf h GLY 109 CO -0.03 -0.09 -0.02 -0.55 0.00 0.00 0.00 176.54 175.85 3krf h ASP 110 N -0.09 0.00 0.66 0.19 3.32 -0.57 -2.39 116.42 117.53 3krf h ASP 110 Ca 0.06 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.11 3krf h ASP 110 Cb 0.18 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.73 3krf h ASP 110 CO -0.14 0.02 -1.08 0.61 -1.72 0.00 0.00 179.24 176.92 3krf n GLY 111 N -1.17 -1.31 0.18 2.75 0.00 0.08 -4.25 105.19 101.47 3krf n GLY 111 Ca -0.03 -0.33 -0.21 0.00 0.00 0.00 0.00 46.02 45.45 3krf n GLY 111 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 3krf h ILE 112 N 0.00 1.29 -0.14 -0.61 1.08 -0.43 -3.03 117.51 115.66 3krf h ILE 112 Ca 0.00 -2.43 -0.00 0.00 -0.39 0.00 0.00 64.86 62.04 3krf h ILE 112 Cb 0.87 2.61 -0.01 0.00 -3.07 0.00 0.00 36.82 37.23 3krf h ILE 112 CO 0.00 0.74 0.09 0.58 -0.69 0.00 0.00 178.15 178.87 3krf h VAL 113 N 0.30 1.06 -0.00 1.67 2.07 -1.70 -2.23 116.25 117.41 3krf h VAL 113 Ca -0.17 -0.14 -0.05 0.00 0.82 0.00 0.00 66.70 67.16 3krf h VAL 113 Cb 1.85 0.89 -0.01 0.00 -1.52 0.00 0.00 31.29 32.51 3krf h VAL 113 CO 0.23 0.06 -0.26 1.55 0.02 0.00 0.00 177.57 179.16 3krf h PRO 114 N 0.17 0.00 -0.79 1.57 0.13 -1.74 -1.90 132.00 129.45 3krf h PRO 114 Ca 0.05 -0.00 0.08 0.00 -0.87 0.00 0.00 66.00 65.26 3krf h PRO 114 Cb 0.01 -0.00 -0.05 0.00 0.13 0.00 0.00 31.00 31.09 3krf h PRO 114 CO -0.01 0.26 0.51 0.35 -0.23 0.00 0.00 178.00 178.89 3krf h PHE 115 N 0.00 0.81 -0.65 1.56 -0.00 -1.28 -0.65 116.94 116.73 3krf h PHE 115 Ca -0.00 0.02 0.03 0.00 -0.00 0.00 0.00 57.97 58.02 3krf h PHE 115 Cb 0.46 -0.27 -0.04 0.00 -0.00 0.00 0.00 35.95 36.10 3krf h PHE 115 CO 0.00 0.41 0.40 0.78 -0.00 0.00 0.00 178.31 179.89 3krf h GLY 116 N 0.78 0.93 2.00 2.40 0.00 -1.00 -2.20 103.07 105.99 3krf h GLY 116 Ca 0.35 -0.30 -0.11 0.00 0.00 0.00 0.00 47.33 47.27 3krf h GLY 116 CO -0.13 0.24 -0.54 0.74 0.00 0.00 0.00 176.54 176.86 3krf h PHE 117 N 0.77 0.00 0.39 5.60 0.04 -1.34 -2.68 116.94 119.73 3krf h PHE 117 Ca 0.26 0.00 -0.02 0.00 2.80 0.00 0.00 57.97 61.02 3krf h PHE 117 Cb 0.04 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.19 3krf h PHE 117 CO -0.05 0.54 -0.19 1.49 -0.60 0.00 0.00 178.31 179.50 3krf h GLU 118 N 0.00 -0.50 -0.74 1.51 4.81 -0.58 0.17 114.58 119.25 3krf h GLU 118 Ca -0.01 0.03 0.08 0.00 -0.13 0.00 0.00 59.36 59.34 3krf h GLU 118 Cb 1.08 0.11 -0.07 0.00 0.63 0.00 0.00 28.75 30.51 3krf h GLU 118 CO 0.07 -0.25 0.40 -0.07 -0.73 0.00 0.00 179.01 178.43 3krf h LEU 119 N -0.67 0.56 -0.10 1.64 3.38 -1.44 0.28 115.31 118.96 3krf h LEU 119 Ca -0.05 0.05 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 3krf h LEU 119 Cb 0.48 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 41.17 3krf h LEU 119 CO 0.09 0.34 0.06 -0.07 0.09 0.00 0.00 178.44 178.94 3krf h LEU 120 N 0.70 0.13 -1.32 1.67 3.38 -1.12 0.46 115.31 119.20 3krf h LEU 120 Ca 0.35 -0.08 -0.07 0.00 0.09 0.00 0.00 57.88 58.17 3krf h LEU 120 Cb 0.31 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 3krf h LEU 120 CO -0.23 0.17 -0.32 0.00 0.09 0.00 0.00 178.44 178.15 3krf h ALA 121 N 0.96 1.26 -0.24 1.53 0.00 -0.10 -2.99 119.26 119.68 3krf h ALA 121 Ca 0.04 -0.29 0.00 0.00 0.00 0.00 0.00 54.91 54.66 3krf h ALA 121 Cb 0.07 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.81 3krf h ALA 121 CO -0.01 0.40 0.00 0.41 0.00 0.00 0.00 179.25 180.05 3krf n GLY 122 N -0.33 1.06 0.75 0.00 0.00 0.93 -3.94 105.19 103.67 3krf n GLY 122 Ca -0.01 -0.62 0.11 0.00 0.00 0.00 0.00 46.02 45.50 3krf n GLY 122 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3krf n SER 123 N 1.04 2.26 -4.58 1.61 3.41 0.13 -4.87 113.62 112.62 3krf n SER 123 Ca 0.18 -1.81 -0.41 0.00 -0.26 0.00 0.00 58.87 56.56 3krf n SER 123 Cb 0.51 -0.15 -0.03 0.00 -0.26 0.00 0.00 64.21 64.28 3krf n SER 123 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3krf s VAL 124 N -1.70 3.47 -0.25 -3.33 1.01 -1.25 -4.99 120.40 113.35 3krf s VAL 124 Ca 0.34 0.42 -0.19 0.00 0.00 0.00 0.00 61.98 62.55 3krf s VAL 124 Cb 0.19 -3.80 -0.03 0.00 0.00 0.00 0.00 36.38 32.74 3krf s VAL 124 CO 0.28 -0.63 0.55 -0.62 0.00 0.00 0.00 175.10 174.68 3krf s ASP 125 N 6.72 6.49 0.49 3.32 2.15 -1.26 -4.97 116.67 129.61 3krf s ASP 125 Ca 0.73 0.59 0.35 0.00 0.43 0.00 0.00 52.55 54.66 3krf s ASP 125 Cb -0.18 -2.30 1.49 0.00 -0.30 0.00 0.00 42.92 41.63 3krf s ASP 125 CO 0.29 -0.30 1.70 -0.65 -0.17 0.00 0.00 175.17 176.03 3krf h PRO 126 N 7.91 0.09 -0.34 4.34 0.11 -2.01 0.28 132.00 142.38 3krf h PRO 126 Ca -0.29 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.82 3krf h PRO 126 Cb 1.14 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.23 3krf h PRO 126 CO 0.73 0.06 0.00 0.00 -0.21 0.00 0.00 178.00 178.58 3krf n ALA 127 N -2.69 2.55 -3.75 -0.75 0.00 -1.26 -4.78 120.51 109.83 3krf n ALA 127 Ca 0.33 -0.24 -0.33 0.00 0.00 0.00 0.00 53.44 53.20 3krf n ALA 127 Cb 1.42 -1.00 -0.15 0.00 0.00 0.00 0.00 19.45 19.71 3krf n ALA 127 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 3krf s ARG 128 N -1.69 3.15 0.00 0.00 1.81 1.00 -5.06 118.95 118.16 3krf s ARG 128 Ca 0.08 -0.76 0.00 0.00 -1.72 0.00 0.00 55.73 53.33 3krf s ARG 128 Cb 0.05 -2.68 0.00 0.00 -0.45 0.00 0.00 34.95 31.87 3krf s ARG 128 CO 0.05 -0.13 0.54 2.41 -0.68 0.00 0.00 175.30 177.49 3krf n THR 129 N 4.46 0.00 1.41 0.02 -1.04 -1.26 -3.83 114.28 114.04 3krf n THR 129 Ca -0.20 1.01 0.00 0.00 -2.04 0.00 0.00 64.05 62.82 3krf n THR 129 Cb 0.51 -1.93 0.00 0.00 -1.82 0.00 0.00 70.33 67.09 3krf n THR 129 CO 0.00 0.00 0.00 -0.90 -0.64 0.00 0.00 175.07 173.53 3krf n ASP 130 N -1.70 0.10 -0.07 8.00 5.75 -1.26 -4.30 116.55 123.08 3krf n ASP 130 Ca 0.00 -1.51 -0.15 0.00 -0.01 0.00 0.00 54.79 53.12 3krf n ASP 130 Cb 0.00 -0.05 -0.10 0.00 -1.03 0.00 0.00 41.12 39.94 3krf n ASP 130 CO 0.00 0.00 0.00 -0.78 -0.11 0.00 0.00 177.20 176.31 3krf h ASP 131 N 0.03 -1.79 0.19 -1.12 3.58 -1.94 -2.67 116.42 112.71 3krf h ASP 131 Ca 0.00 0.22 -0.02 0.00 0.42 0.00 0.00 57.03 57.66 3krf h ASP 131 Cb 0.05 0.71 -0.00 0.00 1.72 0.00 0.00 39.33 41.81 3krf h ASP 131 CO 0.00 -0.45 -0.08 1.55 -2.88 0.00 0.00 179.24 177.39 3krf h PRO 132 N -0.50 0.00 0.00 0.28 0.13 -1.86 -1.29 132.00 128.76 3krf h PRO 132 Ca 0.05 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 65.04 3krf h PRO 132 Cb 0.64 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.75 3krf h PRO 132 CO -0.51 0.08 -0.70 -0.44 -0.23 0.00 0.00 178.00 176.20 3krf h ASP 133 N 0.00 0.00 0.42 1.44 3.32 -1.81 -2.62 116.42 117.17 3krf h ASP 133 Ca -0.00 0.00 -0.31 0.00 0.02 0.00 0.00 57.03 56.74 3krf h ASP 133 Cb 0.19 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.73 3krf h ASP 133 CO 0.01 0.68 -1.62 0.03 -1.72 0.00 0.00 179.24 176.62 3krf h ARG 134 N 0.00 0.20 0.06 3.56 3.08 -1.23 -2.67 114.38 117.38 3krf h ARG 134 Ca -0.01 -0.35 -0.00 0.00 0.07 0.00 0.00 59.98 59.69 3krf h ARG 134 Cb 1.53 0.13 0.00 0.00 0.08 0.00 0.00 29.97 31.71 3krf h ARG 134 CO 0.09 1.02 -0.03 0.82 -1.07 0.00 0.00 179.97 180.80 3krf h ILE 135 N 0.06 1.07 -0.77 2.04 2.04 -1.34 -0.98 117.51 119.62 3krf h ILE 135 Ca -0.27 -0.43 0.11 0.00 1.00 0.00 0.00 64.86 65.26 3krf h ILE 135 Cb 2.01 1.35 -0.08 0.00 -0.74 0.00 0.00 36.82 39.37 3krf h ILE 135 CO 0.14 0.11 0.40 0.25 0.00 0.00 0.00 178.15 179.05 3krf h LEU 136 N -0.27 0.53 -0.82 1.44 5.85 -1.56 0.13 115.31 120.62 3krf h LEU 136 Ca -0.01 0.06 -0.07 0.00 0.84 0.00 0.00 57.88 58.71 3krf h LEU 136 Cb 0.24 -0.03 -0.03 0.00 0.37 0.00 0.00 40.66 41.22 3krf h LEU 136 CO 0.01 0.28 0.10 -0.09 -0.34 0.00 0.00 178.44 178.41 3krf h ARG 137 N 0.66 0.99 -0.05 1.25 2.43 -1.21 -2.35 114.38 116.09 3krf h ARG 137 Ca 0.39 -0.25 -0.12 0.00 -0.81 0.00 0.00 59.98 59.20 3krf h ARG 137 Cb 0.43 -0.13 -0.01 0.00 -0.42 0.00 0.00 29.97 29.84 3krf h ARG 137 CO -0.29 0.91 -0.50 0.28 -1.51 0.00 0.00 179.97 178.87 3krf h VAL 138 N 0.94 1.35 -0.32 0.20 2.07 0.33 -2.06 116.25 118.76 3krf h VAL 138 Ca 0.19 -1.72 -0.13 0.00 0.82 0.00 0.00 66.70 65.86 3krf h VAL 138 Cb 0.40 1.87 -0.01 0.00 -1.52 0.00 0.00 31.29 32.02 3krf h VAL 138 CO 0.01 0.50 -0.32 0.40 0.02 0.00 0.00 177.57 178.18 3krf h ILE 139 N 0.11 1.28 -0.59 4.57 2.04 -0.41 -1.10 117.51 123.41 3krf h ILE 139 Ca 0.00 -1.46 -0.11 0.00 1.00 0.00 0.00 64.86 64.29 3krf h ILE 139 Cb 0.92 1.39 -0.02 0.00 -0.74 0.00 0.00 36.82 38.37 3krf h ILE 139 CO 0.07 0.47 -0.05 0.40 0.00 0.00 0.00 178.15 179.05 3krf h ILE 140 N 0.58 1.27 0.05 -0.67 2.04 -1.14 -0.56 117.51 119.08 3krf h ILE 140 Ca 0.06 -1.21 -0.00 0.00 1.00 0.00 0.00 64.86 64.71 3krf h ILE 140 Cb 0.84 0.86 0.00 0.00 -0.74 0.00 0.00 36.82 37.78 3krf h ILE 140 CO 0.07 0.44 -0.02 -0.33 0.00 0.00 0.00 178.15 178.30 3krf h GLU 141 N 0.96 -0.07 0.22 2.37 4.39 -1.03 -2.06 114.58 119.36 3krf h GLU 141 Ca 0.16 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.87 3krf h GLU 141 Cb 0.62 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.27 3krf h GLU 141 CO 0.04 0.15 -0.19 0.82 -1.16 0.00 0.00 179.01 178.67 3krf h ILE 142 N -0.27 0.58 0.00 3.13 2.04 -1.08 0.23 117.51 122.13 3krf h ILE 142 Ca -0.01 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.83 3krf h ILE 142 Cb 0.24 0.58 -0.00 0.00 -0.74 0.00 0.00 36.82 36.90 3krf h ILE 142 CO 0.01 0.00 -0.11 0.77 0.00 0.00 0.00 178.15 178.82 3krf h SER 143 N -0.43 0.00 0.30 1.72 4.64 -1.18 0.13 113.55 118.73 3krf h SER 143 Ca -0.01 0.00 -0.31 0.00 -0.47 0.00 0.00 61.79 61.00 3krf h SER 143 Cb 0.39 0.00 0.03 0.00 -0.31 0.00 0.00 62.40 62.51 3krf h SER 143 CO -0.03 0.11 -1.37 0.03 -0.87 0.00 0.00 176.83 174.70 3krf h ARG 144 N 0.00 0.51 0.00 4.77 3.08 -0.73 -2.05 114.38 119.96 3krf h ARG 144 Ca -0.00 -0.81 -0.09 0.00 0.07 0.00 0.00 59.98 59.14 3krf h ARG 144 Cb 0.28 0.29 -0.01 0.00 0.08 0.00 0.00 29.97 30.61 3krf h ARG 144 CO 0.01 1.38 -0.44 0.00 -1.07 0.00 0.00 179.97 179.86 3krf h ALA 145 N 0.28 1.11 -0.36 0.04 0.00 0.33 -2.35 119.26 118.31 3krf h ALA 145 Ca -0.21 -0.40 0.00 0.00 0.00 0.00 0.00 54.91 54.30 3krf h ALA 145 Cb 2.06 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.78 3krf h ALA 145 CO 0.25 0.55 0.00 0.41 0.00 0.00 0.00 179.25 180.46 3krf n GLY 146 N -0.00 1.25 0.00 0.00 0.00 0.38 -0.69 105.19 106.12 3krf n GLY 146 Ca -0.01 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.40 3krf n GLY 146 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3krf n GLY 147 N 1.36 1.21 0.36 -0.02 0.00 -0.77 -4.52 105.19 102.82 3krf n GLY 147 Ca 0.18 -2.02 0.18 0.00 0.00 0.00 0.00 46.02 44.37 3krf n GLY 147 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3krf h PRO 148 N 0.00 0.00 -0.29 1.61 0.13 -1.87 -0.72 132.00 130.86 3krf h PRO 148 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 3krf h PRO 148 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 3krf h PRO 148 CO 0.00 0.00 0.00 0.39 -0.23 0.00 0.00 178.00 178.16 3krf n GLU 149 N -3.82 2.17 0.00 0.86 1.02 -1.26 -3.44 120.64 116.16 3krf n GLU 149 Ca 0.04 -2.01 0.00 0.00 -0.02 0.00 0.00 57.16 55.18 3krf n GLU 149 Cb 0.46 -1.41 0.00 0.00 -0.02 0.00 0.00 31.44 30.47 3krf n GLU 149 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 3krf n GLY 150 N 1.14 1.49 0.39 0.62 0.00 -0.30 -4.78 105.19 103.75 3krf n GLY 150 Ca 0.15 0.00 0.18 0.00 0.00 0.00 0.00 46.02 46.35 3krf n GLY 150 CO 0.00 0.00 0.00 1.98 0.00 0.00 0.00 173.32 175.30 3krf h MET 151 N 0.00 0.29 -0.41 1.61 1.85 -0.97 -0.80 114.93 116.50 3krf h MET 151 Ca 0.00 -0.02 -0.08 0.00 -0.61 0.00 0.00 59.70 58.99 3krf h MET 151 Cb 0.00 -0.06 -0.02 0.00 0.43 0.00 0.00 31.60 31.95 3krf h MET 151 CO 0.00 0.19 -0.08 0.82 -0.40 0.00 0.00 176.91 177.44 3krf h ILE 152 N 0.30 1.25 -0.33 1.77 2.04 -1.73 -1.60 117.51 119.20 3krf h ILE 152 Ca 0.37 -1.07 -0.10 0.00 1.00 0.00 0.00 64.86 65.05 3krf h ILE 152 Cb 1.02 1.02 -0.01 0.00 -0.74 0.00 0.00 36.82 38.10 3krf h ILE 152 CO -0.10 0.37 -0.23 0.28 0.00 0.00 0.00 178.15 178.47 3krf h SER 153 N 0.65 0.64 -0.14 1.72 0.02 -1.18 -1.35 113.55 113.91 3krf h SER 153 Ca 0.12 -0.22 -0.00 0.00 -0.84 0.00 0.00 61.79 60.85 3krf h SER 153 Cb 0.52 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.88 3krf h SER 153 CO 0.03 0.86 0.08 1.23 -1.14 0.00 0.00 176.83 177.89 3krf h GLY 154 N 0.99 0.21 1.40 -3.77 0.00 -1.10 -1.45 103.07 99.35 3krf h GLY 154 Ca 0.08 -0.09 -0.04 0.00 0.00 0.00 0.00 47.33 47.28 3krf h GLY 154 CO 0.05 0.09 0.15 1.41 0.00 0.00 0.00 176.54 178.24 3krf h LEU 155 N 0.15 0.71 0.18 3.11 3.38 -1.16 -2.15 115.31 119.53 3krf h LEU 155 Ca 0.05 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 57.90 3krf h LEU 155 Cb 0.05 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 40.62 3krf h LEU 155 CO -0.01 0.68 -0.09 -0.74 0.09 0.00 0.00 178.44 178.37 3krf h HIS 156 N 0.75 -0.23 0.00 1.13 2.76 -1.11 -3.01 115.15 115.43 3krf h HIS 156 Ca 0.17 -0.01 -0.01 0.00 -2.20 0.00 0.00 60.37 58.33 3krf h HIS 156 Cb 0.23 0.08 -0.00 0.00 1.55 0.00 0.00 27.41 29.27 3krf h HIS 156 CO 0.01 0.15 -0.03 0.00 -1.30 0.00 0.00 177.93 176.76 3krf h ARG 157 N -0.67 0.00 0.00 5.26 2.47 -1.28 -2.58 114.38 117.58 3krf h ARG 157 Ca -0.03 0.00 0.00 0.00 -1.26 0.00 0.00 59.98 58.69 3krf h ARG 157 Cb 0.48 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.80 3krf h ARG 157 CO 0.04 0.03 0.00 1.49 0.56 0.00 0.00 179.97 182.09 3krf h GLU 158 N 0.00 0.00 0.00 0.04 4.81 -1.24 -2.38 114.58 115.80 3krf h GLU 158 Ca -0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 3krf h GLU 158 Cb 0.33 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.71 3krf h GLU 158 CO 0.00 0.00 0.00 0.39 -0.73 0.00 0.00 179.01 178.67 3krf n GLU 159 N -2.42 0.20 -0.15 1.92 1.02 -0.97 -3.06 120.64 117.18 3krf n GLU 159 Ca 0.02 0.05 0.11 0.00 -0.02 0.00 0.00 57.16 57.32 3krf n GLU 159 Cb 0.25 -1.50 0.18 0.00 -0.02 0.00 0.00 31.44 30.35 3krf n GLU 159 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3krf n GLU 160 N -1.39 2.41 -2.68 3.49 1.02 -0.90 -4.71 120.64 117.89 3krf n GLU 160 Ca 0.09 -2.18 -0.43 0.00 -0.02 0.00 0.00 57.16 54.63 3krf n GLU 160 Cb 0.25 -1.49 -0.03 0.00 -0.02 0.00 0.00 31.44 30.16 3krf n GLU 160 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 3krf s ILE 161 N -1.55 4.35 -0.90 -3.67 1.01 -1.17 -4.97 121.20 114.30 3krf s ILE 161 Ca 0.35 1.18 -0.13 0.00 0.00 0.00 0.00 60.65 62.05 3krf s ILE 161 Cb 0.21 -4.51 0.23 0.00 0.01 0.00 0.00 42.46 38.40 3krf s ILE 161 CO 0.30 -0.85 0.86 -0.69 0.00 0.00 0.00 174.94 174.56 3krf s VAL 162 N 4.08 5.69 0.00 2.92 1.01 -1.26 -5.00 120.40 127.84 3krf s VAL 162 Ca 0.44 -2.68 0.00 0.00 0.00 0.00 0.00 61.98 59.74 3krf s VAL 162 Cb -0.09 -4.51 0.00 0.00 0.00 0.00 0.00 36.38 31.78 3krf s VAL 162 CO 0.27 -1.08 0.00 -0.90 0.00 0.00 0.00 175.10 173.39 3krf n ASP 163 N 3.73 0.00 -0.30 3.32 5.75 -1.26 -0.82 116.55 126.97 3krf n ASP 163 Ca 0.17 0.00 0.01 0.00 -0.01 0.00 0.00 54.79 54.96 3krf n ASP 163 Cb 0.45 0.00 0.02 0.00 -1.03 0.00 0.00 41.12 40.56 3krf n ASP 163 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 3krf n GLY 164 N 0.00 0.35 0.06 6.12 0.00 -1.26 -4.68 105.19 105.78 3krf n GLY 164 Ca 0.00 -0.14 0.01 0.00 0.00 0.00 0.00 46.02 45.88 3krf n GLY 164 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3krf n ASN 165 N -0.21 1.52 -4.58 1.61 3.02 0.00 -4.99 115.26 111.64 3krf n ASN 165 Ca 0.02 -1.45 -0.34 0.00 -0.03 0.00 0.00 54.58 52.78 3krf n ASN 165 Cb 0.62 -0.01 -0.11 0.00 -0.61 0.00 0.00 39.78 39.67 3krf n ASN 165 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 3krf s THR 166 N -0.48 4.20 0.88 3.41 2.01 -1.22 -4.93 115.64 119.52 3krf s THR 166 Ca 0.02 -0.26 -0.11 0.00 0.31 0.00 0.00 61.69 61.66 3krf s THR 166 Cb 0.01 -2.83 0.12 0.00 0.01 0.00 0.00 72.50 69.81 3krf s THR 166 CO 0.02 0.52 1.11 -0.94 -0.69 0.00 0.00 174.62 174.64 3krf s SER 167 N 0.00 3.40 0.27 3.53 1.04 -1.26 -4.90 113.70 115.79 3krf s SER 167 Ca 0.02 1.95 -0.00 0.00 0.48 0.00 0.00 55.95 58.40 3krf s SER 167 Cb -0.13 -2.49 0.38 0.00 0.10 0.00 0.00 66.02 63.88 3krf s SER 167 CO 0.02 -2.76 1.77 -0.07 0.98 0.00 0.00 173.24 173.18 3krf h LEU 168 N -1.63 0.68 -0.81 2.42 3.38 -1.99 -2.50 115.31 114.87 3krf h LEU 168 Ca -0.45 -0.17 0.01 0.00 0.09 0.00 0.00 57.88 57.36 3krf h LEU 168 Cb 1.26 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 41.79 3krf h LEU 168 CO 0.47 0.78 0.52 0.44 0.09 0.00 0.00 178.44 180.74 3krf h ASP 169 N 0.66 0.94 -0.23 -0.43 3.32 -2.00 -0.72 116.42 117.97 3krf h ASP 169 Ca 0.13 -0.03 -0.06 0.00 0.02 0.00 0.00 57.03 57.09 3krf h ASP 169 Cb 0.46 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.77 3krf h ASP 169 CO 0.02 0.69 -0.08 0.15 -1.72 0.00 0.00 179.24 178.31 3krf h PHE 170 N 1.10 0.52 -0.67 4.55 3.57 -1.90 -1.86 116.94 122.25 3krf h PHE 170 Ca 0.29 -0.12 0.02 0.00 3.53 0.00 0.00 57.97 61.70 3krf h PHE 170 Cb -0.11 -0.12 -0.04 0.00 2.79 0.00 0.00 35.95 38.47 3krf h PHE 170 CO -0.01 0.71 0.43 0.82 -2.23 0.00 0.00 178.31 178.02 3krf h ILE 171 N 0.18 1.12 -0.89 1.41 2.04 -1.12 -0.61 117.51 119.63 3krf h ILE 171 Ca 0.06 -0.29 0.02 0.00 1.00 0.00 0.00 64.86 65.65 3krf h ILE 171 Cb 0.55 0.19 -0.05 0.00 -0.74 0.00 0.00 36.82 36.77 3krf h ILE 171 CO 0.03 0.16 0.58 -0.08 0.00 0.00 0.00 178.15 178.84 3krf h GLU 172 N 0.85 1.12 0.07 2.37 4.81 -1.07 -1.44 114.58 121.29 3krf h GLU 172 Ca 0.26 -0.07 -0.00 0.00 -0.13 0.00 0.00 59.36 59.42 3krf h GLU 172 Cb -0.03 -0.25 0.00 0.00 0.63 0.00 0.00 28.75 29.10 3krf h GLU 172 CO -0.09 0.74 -0.03 -0.92 -0.73 0.00 0.00 179.01 177.98 3krf h TYR 173 N 1.16 -0.09 -0.90 0.92 3.20 -0.35 -0.07 116.97 120.84 3krf h TYR 173 Ca 0.34 -0.00 0.13 0.00 3.14 0.00 0.00 58.73 62.34 3krf h TYR 173 Cb -0.05 0.03 -0.09 0.00 1.54 0.00 0.00 36.73 38.16 3krf h TYR 173 CO -0.01 0.02 0.51 0.28 -1.64 0.00 0.00 178.16 177.32 3krf h VAL 174 N -0.18 0.82 0.00 1.81 2.07 -0.85 -0.56 116.25 119.37 3krf h VAL 174 Ca -0.01 -0.27 -0.10 0.00 0.82 0.00 0.00 66.70 67.15 3krf h VAL 174 Cb 0.15 -0.02 -0.01 0.00 -1.52 0.00 0.00 31.29 29.89 3krf h VAL 174 CO 0.02 0.14 -0.46 0.00 0.02 0.00 0.00 177.57 177.29 3krf h LYS 176 N 0.00 0.03 0.48 0.00 3.64 0.49 0.35 116.57 121.56 3krf h LYS 176 Ca -0.00 -0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.34 3krf h LYS 176 Cb 0.83 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.65 3krf h LYS 176 CO 0.06 0.25 -0.23 0.87 -2.27 0.00 0.00 179.45 178.13 3krf h LYS 177 N -0.19 -0.61 -0.56 1.90 1.79 -1.08 0.12 116.57 117.94 3krf h LYS 177 Ca 0.01 0.04 -0.04 0.00 -2.18 0.00 0.00 60.65 58.48 3krf h LYS 177 Cb 0.23 0.14 -0.02 0.00 -1.58 0.00 0.00 32.23 30.99 3krf h LYS 177 CO 0.00 -0.31 0.19 -0.22 -1.08 0.00 0.00 179.45 178.03 3krf h LYS 178 N -1.00 0.85 0.00 3.15 3.64 -0.26 -3.29 116.57 119.66 3krf h LYS 178 Ca -0.07 -0.17 -0.06 0.00 -1.27 0.00 0.00 60.65 59.08 3krf h LYS 178 Cb 0.59 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 32.27 3krf h LYS 178 CO 0.11 0.76 -1.23 0.66 -2.27 0.00 0.00 179.45 177.48 3krf n TYR 179 N -4.47 0.00 -0.13 1.91 4.02 0.17 -4.73 117.16 113.93 3krf n TYR 179 Ca 0.03 0.00 -0.05 0.00 -0.01 0.00 0.00 57.90 57.87 3krf n TYR 179 Cb 0.19 -0.15 0.01 0.00 -0.02 0.00 0.00 39.34 39.37 3krf n TYR 179 CO 0.00 0.00 0.00 0.78 -1.01 0.00 0.00 176.86 176.63 3krf h GLY 180 N 0.19 0.11 1.70 2.72 0.00 0.14 -1.78 103.07 106.15 3krf h GLY 180 Ca -0.09 0.26 -0.01 0.00 0.00 0.00 0.00 47.33 47.48 3krf h GLY 180 CO -0.03 -0.20 0.13 0.83 0.00 0.00 0.00 176.54 177.27 3krf h GLU 181 N -0.12 0.40 -0.12 4.80 4.39 -1.01 0.43 114.58 123.36 3krf h GLU 181 Ca 0.21 -0.04 -0.22 0.00 0.34 0.00 0.00 59.36 59.65 3krf h GLU 181 Cb 0.44 -0.08 0.01 0.00 -0.10 0.00 0.00 28.75 29.02 3krf h GLU 181 CO -0.51 0.33 -0.78 0.52 -1.16 0.00 0.00 179.01 177.41 3krf h MET 182 N 0.40 0.74 -0.44 2.33 2.86 -1.73 -0.99 114.93 118.10 3krf h MET 182 Ca 0.10 -0.64 -0.03 0.00 -2.06 0.00 0.00 59.70 57.07 3krf h MET 182 Cb 0.07 0.14 -0.02 0.00 0.06 0.00 0.00 31.60 31.85 3krf h MET 182 CO -0.01 1.24 0.15 0.45 1.06 0.00 0.00 176.91 179.80 3krf h HIS 183 N 0.45 0.69 -0.66 -0.22 3.86 -0.88 0.12 115.15 118.51 3krf h HIS 183 Ca -0.06 -0.06 0.04 0.00 -1.16 0.00 0.00 60.37 59.12 3krf h HIS 183 Cb 1.42 -0.20 -0.04 0.00 1.06 0.00 0.00 27.41 29.65 3krf h HIS 183 CO 0.10 0.61 0.44 0.00 0.86 0.00 0.00 177.93 179.94 3krf h ALA 184 N 1.00 1.65 -0.20 2.45 0.00 -0.90 -0.39 119.26 122.87 3krf h ALA 184 Ca 0.14 -0.03 -0.16 0.00 0.00 0.00 0.00 54.91 54.87 3krf h ALA 184 Cb 0.23 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.81 3krf h ALA 184 CO -0.01 0.28 -0.48 0.00 0.00 0.00 0.00 179.25 179.04 3krf h GLY 186 N 0.38 -0.18 1.03 0.00 0.00 0.18 0.20 103.07 104.67 3krf h GLY 186 Ca -0.00 0.07 -0.01 0.00 0.00 0.00 0.00 47.33 47.38 3krf h GLY 186 CO 0.11 -0.07 0.53 0.00 0.00 0.00 0.00 176.54 177.10 3krf h ALA 187 N 0.59 1.17 -0.14 3.60 0.00 -1.17 -1.35 119.26 121.97 3krf h ALA 187 Ca -0.02 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.74 3krf h ALA 187 Cb 0.22 -0.37 -0.00 0.00 0.00 0.00 0.00 17.79 17.63 3krf h ALA 187 CO 0.03 0.66 -0.03 0.00 0.00 0.00 0.00 179.25 179.91 3krf h ALA 188 N 1.29 0.19 -0.47 0.00 0.00 -1.02 -0.46 119.26 118.79 3krf h ALA 188 Ca 0.33 -0.23 0.06 0.00 0.00 0.00 0.00 54.91 55.06 3krf h ALA 188 Cb -0.01 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 17.68 3krf h ALA 188 CO -0.06 -0.07 0.18 0.00 0.00 0.00 0.00 179.25 179.31 3krf h GLY 190 N 0.37 0.69 0.70 0.00 0.00 -1.12 0.13 103.07 103.85 3krf h GLY 190 Ca 0.22 -0.18 0.04 0.00 0.00 0.00 0.00 47.33 47.40 3krf h GLY 190 CO -0.21 0.13 0.10 0.00 0.00 0.00 0.00 176.54 176.56 3krf h ALA 191 N 1.25 0.35 0.04 3.60 0.00 0.10 -0.42 119.26 124.18 3krf h ALA 191 Ca 0.21 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.17 3krf h ALA 191 Cb 0.10 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 17.92 3krf h ALA 191 CO -0.14 -0.31 -0.04 0.82 0.00 0.00 0.00 179.25 179.59 3krf h ILE 192 N 0.23 0.92 0.00 0.00 2.04 0.85 -2.16 117.51 119.38 3krf h ILE 192 Ca 0.14 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.99 3krf h ILE 192 Cb 0.13 0.92 -0.00 0.00 -0.74 0.00 0.00 36.82 37.12 3krf h ILE 192 CO -0.16 0.00 -0.08 -0.07 0.00 0.00 0.00 178.15 177.85 3krf h LEU 193 N -0.08 0.00 0.10 1.44 3.38 -0.81 -2.29 115.31 117.05 3krf h LEU 193 Ca 0.00 0.00 -0.29 0.00 0.09 0.00 0.00 57.88 57.68 3krf h LEU 193 Cb 0.08 0.00 0.02 0.00 0.09 0.00 0.00 40.66 40.85 3krf h LEU 193 CO -0.01 0.08 -1.24 1.23 0.09 0.00 0.00 178.44 178.58 3krf h GLY 194 N 1.06 0.54 0.00 0.83 0.00 -0.67 -3.46 103.07 101.37 3krf h GLY 194 Ca -0.00 -1.20 0.00 0.00 0.00 0.00 0.00 47.33 46.13 3krf h GLY 194 CO 0.01 1.05 0.00 0.61 0.00 0.00 0.00 176.54 178.21 3krf n GLY 195 N 1.42 1.42 3.21 4.60 0.00 -0.85 -3.25 105.19 111.74 3krf n GLY 195 Ca -0.12 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.62 3krf n GLY 195 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3krf n ALA 196 N -0.17 -4.24 -2.84 4.61 0.00 -1.04 -5.02 120.51 111.80 3krf n ALA 196 Ca 0.00 -1.73 -0.30 0.00 0.00 0.00 0.00 53.44 51.41 3krf n ALA 196 Cb 0.00 -1.51 -0.05 0.00 0.00 0.00 0.00 19.45 17.88 3krf n ALA 196 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3krf s ALA 197 N -2.14 3.75 0.11 0.00 0.00 -1.26 -4.93 121.76 117.29 3krf s ALA 197 Ca 0.62 -0.98 -0.12 0.00 0.00 0.00 0.00 51.96 51.48 3krf s ALA 197 Cb -0.13 -1.59 0.07 0.00 0.00 0.00 0.00 23.12 21.48 3krf s ALA 197 CO 0.54 0.73 0.85 0.39 0.00 0.00 0.00 175.76 178.27 3krf n GLU 198 N 0.23 -0.17 -0.34 0.00 -0.58 -1.26 0.92 120.64 119.44 3krf n GLU 198 Ca -0.07 0.84 0.18 0.00 -0.42 0.00 0.00 57.16 57.69 3krf n GLU 198 Cb 0.52 -1.25 0.39 0.00 -0.57 0.00 0.00 31.44 30.53 3krf n GLU 198 CO 0.00 0.00 0.00 1.05 -0.48 0.00 0.00 177.13 177.70 3krf h GLU 199 N 0.00 0.51 -0.01 3.49 4.11 -2.00 -1.76 114.58 118.93 3krf h GLU 199 Ca 0.15 -0.03 -0.26 0.00 0.07 0.00 0.00 59.36 59.30 3krf h GLU 199 Cb 0.29 -0.12 0.02 0.00 0.50 0.00 0.00 28.75 29.44 3krf h GLU 199 CO -0.54 0.34 -1.02 0.93 0.07 0.00 0.00 179.01 178.80 3krf h GLU 200 N 0.53 0.66 -0.23 1.06 5.08 0.16 -2.85 114.58 118.98 3krf h GLU 200 Ca 0.65 -0.70 0.04 0.00 -1.00 0.00 0.00 59.36 58.35 3krf h GLU 200 Cb 1.27 0.20 -0.04 0.00 0.50 0.00 0.00 28.75 30.67 3krf h GLU 200 CO -0.50 1.29 -0.05 0.82 -1.00 0.00 0.00 179.01 179.57 3krf h ILE 201 N 0.38 0.78 -0.03 3.13 2.04 -0.98 0.31 117.51 123.13 3krf h ILE 201 Ca -0.12 -0.00 -0.04 0.00 1.00 0.00 0.00 64.86 65.70 3krf h ILE 201 Cb 1.66 0.77 -0.01 0.00 -0.74 0.00 0.00 36.82 38.51 3krf h ILE 201 CO 0.20 0.00 -0.16 1.56 0.00 0.00 0.00 178.15 179.75 3krf h GLN 202 N 0.01 0.05 -0.07 2.37 1.08 -1.41 0.71 115.11 117.84 3krf h GLN 202 Ca 0.11 -0.01 -0.06 0.00 -1.45 0.00 0.00 58.65 57.24 3krf h GLN 202 Cb 0.16 -0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.59 3krf h GLN 202 CO -0.23 0.21 -0.17 0.87 -0.95 0.00 0.00 178.83 178.56 3krf h LYS 203 N 0.05 0.25 -0.37 1.46 1.79 -0.99 -0.02 116.57 118.73 3krf h LYS 203 Ca 0.01 -0.17 -0.13 0.00 -2.18 0.00 0.00 60.65 58.18 3krf h LYS 203 Cb 0.32 0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 30.98 3krf h LYS 203 CO 0.02 0.77 -0.29 -0.07 -1.08 0.00 0.00 179.45 178.80 3krf h LEU 204 N -0.24 0.80 0.49 2.94 3.38 0.00 -1.04 115.31 121.65 3krf h LEU 204 Ca -0.00 -0.32 -0.01 0.00 0.09 0.00 0.00 57.88 57.64 3krf h LEU 204 Cb 0.77 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 41.28 3krf h LEU 204 CO 0.04 1.04 -0.42 -0.09 0.09 0.00 0.00 178.44 179.09 3krf h ARG 205 N 0.66 -0.88 -0.74 1.13 2.43 0.47 0.22 114.38 117.68 3krf h ARG 205 Ca 0.08 0.06 0.18 0.00 -0.81 0.00 0.00 59.98 59.48 3krf h ARG 205 Cb 0.81 0.20 -0.04 0.00 -0.42 0.00 0.00 29.97 30.52 3krf h ARG 205 CO 0.07 -0.58 0.51 -0.91 -1.51 0.00 0.00 179.97 177.55 3krf h ASN 206 N -0.91 0.24 -0.08 -3.80 2.35 -0.81 0.84 115.58 113.42 3krf h ASN 206 Ca -0.05 0.02 -0.02 0.00 -0.55 0.00 0.00 56.30 55.69 3krf h ASN 206 Cb 0.78 -0.03 -0.00 0.00 0.05 0.00 0.00 38.32 39.12 3krf h ASN 206 CO -0.03 0.11 -0.04 0.15 -1.65 0.00 0.00 177.43 175.98 3krf h PHE 207 N 0.25 0.19 -0.42 1.19 3.57 -0.37 -2.65 116.94 118.69 3krf h PHE 207 Ca 0.37 -0.05 0.01 0.00 3.53 0.00 0.00 57.97 61.83 3krf h PHE 207 Cb 1.07 -0.04 -0.02 0.00 2.79 0.00 0.00 35.95 39.75 3krf h PHE 207 CO -0.00 0.54 0.27 0.78 -2.23 0.00 0.00 178.31 177.67 3krf h GLY 208 N -0.22 0.59 0.10 2.40 0.00 0.76 1.00 103.07 107.70 3krf h GLY 208 Ca 0.02 -0.21 0.05 0.00 0.00 0.00 0.00 47.33 47.19 3krf h GLY 208 CO 0.01 0.20 -0.32 -2.00 0.00 0.00 0.00 176.54 174.44 3krf h LEU 209 N 0.56 -1.00 -0.54 3.11 5.85 -0.91 -0.12 115.31 122.26 3krf h LEU 209 Ca 0.16 0.15 -0.06 0.00 0.84 0.00 0.00 57.88 58.97 3krf h LEU 209 Cb -0.05 0.43 -0.02 0.00 0.37 0.00 0.00 40.66 41.39 3krf h LEU 209 CO -0.04 -0.35 0.09 1.88 -0.34 0.00 0.00 178.44 179.68 3krf h TYR 210 N -0.36 0.96 0.04 1.25 0.99 -1.12 -1.66 116.97 117.07 3krf h TYR 210 Ca 0.11 -0.13 -0.00 0.00 2.00 0.00 0.00 58.73 60.70 3krf h TYR 210 Cb 0.54 -0.26 0.00 0.00 1.00 0.00 0.00 36.73 38.01 3krf h TYR 210 CO -0.43 0.85 -0.02 0.37 -0.00 0.00 0.00 178.16 178.94 3krf h GLN 211 N 0.79 -0.05 -0.91 4.88 -0.00 -0.56 0.32 115.11 119.59 3krf h GLN 211 Ca 0.17 0.00 0.10 0.00 -0.00 0.00 0.00 58.65 58.92 3krf h GLN 211 Cb 0.41 0.01 -0.07 0.00 0.00 0.00 0.00 27.48 27.84 3krf h GLN 211 CO 0.01 0.31 0.59 0.78 0.00 0.00 0.00 178.83 180.51 3krf h GLY 212 N -0.42 1.33 0.87 2.39 0.00 -1.05 0.31 103.07 106.51 3krf h GLY 212 Ca -0.01 -0.38 -0.01 0.00 0.00 0.00 0.00 47.33 46.94 3krf h GLY 212 CO 0.01 0.21 0.06 -0.84 0.00 0.00 0.00 176.54 175.97 3krf h THR 213 N 0.91 1.17 -0.58 4.70 2.02 -0.99 -0.62 112.91 119.52 3krf h THR 213 Ca 0.42 -0.50 0.01 0.00 0.77 0.00 0.00 66.41 67.11 3krf h THR 213 Cb 0.41 1.21 -0.03 0.00 -1.74 0.00 0.00 68.15 68.00 3krf h THR 213 CO -0.19 0.16 0.37 0.25 0.37 0.00 0.00 175.52 176.48 3krf h LEU 214 N 0.09 0.64 -0.82 2.58 5.85 0.11 -2.19 115.31 121.57 3krf h LEU 214 Ca 0.05 -0.01 0.04 0.00 0.84 0.00 0.00 57.88 58.80 3krf h LEU 214 Cb 0.19 -0.15 -0.05 0.00 0.37 0.00 0.00 40.66 41.01 3krf h LEU 214 CO -0.00 0.46 0.52 -0.09 -0.34 0.00 0.00 178.44 178.98 3krf h ARG 215 N 0.76 0.96 -0.73 1.25 9.65 -0.09 -1.70 114.38 124.48 3krf h ARG 215 Ca 0.22 -0.06 -0.01 0.00 -1.10 0.00 0.00 59.98 59.03 3krf h ARG 215 Cb -0.06 -0.22 -0.03 0.00 -1.39 0.00 0.00 29.97 28.27 3krf h ARG 215 CO -0.06 0.63 0.42 0.78 2.80 0.00 0.00 179.97 184.54 3krf h GLY 216 N 0.99 1.08 1.01 2.80 0.00 -0.62 -2.10 103.07 106.23 3krf h GLY 216 Ca 0.34 -0.47 0.00 0.00 0.00 0.00 0.00 47.33 47.20 3krf h GLY 216 CO -0.14 0.45 0.55 -0.33 0.00 0.00 0.00 176.54 177.08 3krf h MET 217 N 1.00 1.18 -0.15 4.80 2.86 -0.86 -0.63 114.93 123.13 3krf h MET 217 Ca 0.26 -0.09 0.04 0.00 -2.06 0.00 0.00 59.70 57.84 3krf h MET 217 Cb 0.00 -0.25 -0.04 0.00 0.06 0.00 0.00 31.60 31.37 3krf h MET 217 CO -0.04 0.81 -0.09 0.52 1.06 0.00 0.00 176.91 179.16 3krf h MET 218 N 1.20 -0.08 0.00 1.72 2.07 -0.69 0.72 114.93 119.87 3krf h MET 218 Ca 0.32 0.01 0.00 0.00 -2.07 0.00 0.00 59.70 57.95 3krf h MET 218 Cb -0.08 0.02 0.00 0.00 -1.87 0.00 0.00 31.60 29.67 3krf h MET 218 CO -0.06 -0.05 0.00 0.39 1.07 0.00 0.00 176.91 178.25 3krf n GLU 219 N -5.24 0.01 0.01 1.72 1.02 -0.85 -1.72 120.64 115.59 3krf n GLU 219 Ca -0.03 0.20 0.11 0.00 -0.02 0.00 0.00 57.16 57.42 3krf n GLU 219 Cb 0.16 -1.51 -0.14 0.00 -0.02 0.00 0.00 31.44 29.93 3krf n GLU 219 CO 0.00 0.00 0.00 -1.33 1.18 0.00 0.00 177.13 176.98 3krf n MET 220 N -1.52 0.62 -0.06 3.49 2.81 -0.27 -4.30 117.12 117.88 3krf n MET 220 Ca 0.04 -0.15 -0.10 0.00 -1.81 0.00 0.00 57.70 55.68 3krf n MET 220 Cb 0.21 -1.56 -0.04 0.00 -0.71 0.00 0.00 33.22 31.12 3krf n MET 220 CO 0.00 0.00 0.00 -0.22 1.51 0.00 0.00 175.97 177.26 3krf h LYS 221 N 0.00 0.32 -0.14 0.03 3.64 0.13 -1.43 116.57 119.11 3krf h LYS 221 Ca 0.00 -0.05 0.04 0.00 -1.27 0.00 0.00 60.65 59.37 3krf h LYS 221 Cb 0.97 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.73 3krf h LYS 221 CO 0.00 0.35 0.32 -0.91 -2.27 0.00 0.00 179.45 176.94 3krf h ASN 222 N 0.20 0.00 0.00 4.20 2.35 -1.74 -3.17 115.58 117.42 3krf h ASN 222 Ca 0.07 0.00 0.00 0.00 -0.55 0.00 0.00 56.30 55.82 3krf h ASN 222 Cb 0.15 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.52 3krf h ASN 222 CO -0.01 0.00 0.00 -1.20 -1.65 0.00 0.00 177.43 174.57 3krf n SER 223 N -3.26 0.00 -4.41 5.81 7.64 -0.56 -4.86 113.62 113.98 3krf n SER 223 Ca 0.01 0.00 -0.44 0.00 1.01 0.00 0.00 58.87 59.45 3krf n SER 223 Cb 0.41 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.53 3krf n SER 223 CO 0.00 0.00 0.00 -2.28 -3.01 0.00 0.00 175.04 169.75 3krf s HIS 224 N 0.15 3.20 -0.74 1.43 5.65 -1.07 -5.01 115.29 118.89 3krf s HIS 224 Ca 0.00 -0.78 -0.26 0.00 0.25 0.00 0.00 55.06 54.27 3krf s HIS 224 Cb 0.00 -3.19 -0.03 0.00 -1.18 0.00 0.00 32.58 28.18 3krf s HIS 224 CO 0.00 -0.83 1.88 -0.65 -0.65 0.00 0.00 174.74 174.49 3krf s GLN 225 N 1.90 2.62 0.00 2.88 -0.21 -1.20 -4.18 119.66 121.46 3krf s GLN 225 Ca 0.07 0.21 0.00 0.00 0.02 0.00 0.00 55.36 55.66 3krf s GLN 225 Cb -0.22 -4.67 0.00 0.00 1.00 0.00 0.00 33.01 29.11 3krf s GLN 225 CO 0.08 -2.98 0.00 -0.11 -2.12 0.00 0.00 175.29 170.16 3krf n LEU 226 N 13.16 0.00 -4.57 2.90 7.94 -1.26 -5.04 117.00 130.14 3krf n LEU 226 Ca 0.28 -0.04 -0.43 0.00 -1.11 0.00 0.00 56.01 54.71 3krf n LEU 226 Cb 0.50 0.00 -0.04 0.00 0.53 0.00 0.00 43.42 44.41 3krf n LEU 226 CO 0.66 0.00 1.87 0.00 -1.11 0.00 0.00 177.39 178.82 3krf n ILE 227 N -0.13 0.26 -2.71 1.96 3.06 -1.26 -4.95 119.36 115.58 3krf n ILE 227 Ca 0.00 -0.47 -0.25 0.00 -2.50 0.00 0.00 62.75 59.53 3krf n ILE 227 Cb 0.00 -2.44 0.02 0.00 0.54 0.00 0.00 39.64 37.76 3krf n ILE 227 CO 0.00 0.00 0.00 1.51 -2.50 0.00 0.00 176.55 175.56 3krf s ASP 228 N 8.68 5.73 0.00 9.51 -4.77 -1.26 -4.93 116.67 129.63 3krf s ASP 228 Ca 1.02 0.48 0.12 0.00 -3.30 0.00 0.00 52.55 50.87 3krf s ASP 228 Cb -0.40 -1.61 0.58 0.00 -1.09 0.00 0.00 42.92 40.40 3krf s ASP 228 CO 0.36 -0.86 1.40 -0.62 0.70 0.00 0.00 175.17 176.15 3krf n GLU 229 N -2.31 1.27 -0.01 2.11 -0.58 -1.26 -2.92 120.64 116.94 3krf n GLU 229 Ca 0.03 -0.41 -0.17 0.00 -0.42 0.00 0.00 57.16 56.18 3krf n GLU 229 Cb 0.58 -1.22 -0.09 0.00 -0.57 0.00 0.00 31.44 30.13 3krf n GLU 229 CO 0.00 0.00 0.00 -0.91 -0.48 0.00 0.00 177.13 175.74 3krf h ASN 230 N 0.75 0.69 -0.28 1.62 2.35 -1.98 0.33 115.58 119.07 3krf h ASN 230 Ca 0.00 -0.67 -0.08 0.00 -0.55 0.00 0.00 56.30 54.99 3krf h ASN 230 Cb 0.17 -0.21 -0.01 0.00 0.05 0.00 0.00 38.32 38.32 3krf h ASN 230 CO 0.00 1.26 -0.14 0.40 -1.65 0.00 0.00 177.43 177.30 3krf h ILE 231 N 0.18 1.30 -0.27 2.81 1.08 -1.93 -2.24 117.51 118.43 3krf h ILE 231 Ca -0.06 -1.24 -0.10 0.00 -0.39 0.00 0.00 64.86 63.08 3krf h ILE 231 Cb 1.29 1.50 -0.01 0.00 -3.07 0.00 0.00 36.82 36.54 3krf h ILE 231 CO 0.13 0.39 -0.21 0.40 -0.69 0.00 0.00 178.15 178.17 3krf h ILE 232 N 0.33 1.30 -0.59 -0.67 2.04 -1.60 -2.48 117.51 115.84 3krf h ILE 232 Ca 0.06 -1.34 0.00 0.00 1.00 0.00 0.00 64.86 64.58 3krf h ILE 232 Cb 0.66 1.57 -0.03 0.00 -0.74 0.00 0.00 36.82 38.28 3krf h ILE 232 CO 0.04 0.43 0.38 1.23 0.00 0.00 0.00 178.15 180.23 3krf h GLY 233 N 0.35 0.84 -0.21 5.37 0.00 -0.39 -0.37 103.07 108.68 3krf h GLY 233 Ca 0.05 -0.33 0.03 0.00 0.00 0.00 0.00 47.33 47.08 3krf h GLY 233 CO 0.05 0.32 -0.47 0.50 0.00 0.00 0.00 176.54 176.95 3krf h LYS 234 N 0.80 -0.41 -0.53 4.80 1.57 -1.30 0.18 116.57 121.67 3krf h LYS 234 Ca 0.22 0.03 -0.06 0.00 -1.87 0.00 0.00 60.65 58.97 3krf h LYS 234 Cb -0.06 0.09 -0.02 0.00 0.08 0.00 0.00 32.23 32.32 3krf h LYS 234 CO -0.04 -0.28 0.10 -0.07 -0.57 0.00 0.00 179.45 178.59 3krf h LEU 235 N -0.43 0.79 -0.40 2.94 3.38 -1.29 -0.76 115.31 119.54 3krf h LEU 235 Ca 0.04 -0.16 -0.02 0.00 0.09 0.00 0.00 57.88 57.84 3krf h LEU 235 Cb 0.55 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 41.07 3krf h LEU 235 CO -0.42 0.79 0.18 0.50 0.09 0.00 0.00 178.44 179.58 3krf h LYS 236 N 0.80 0.58 0.65 1.13 3.64 -0.62 0.98 116.57 123.74 3krf h LYS 236 Ca 0.17 -0.09 -0.03 0.00 -1.27 0.00 0.00 60.65 59.43 3krf h LYS 236 Cb 0.34 -0.10 0.01 0.00 -0.41 0.00 0.00 32.23 32.07 3krf h LYS 236 CO 0.00 0.52 -0.31 0.93 -2.27 0.00 0.00 179.45 178.32 3krf h GLU 237 N 0.50 -0.84 -0.92 1.90 5.08 -0.36 -0.94 114.58 119.00 3krf h GLU 237 Ca 0.14 0.06 0.17 0.00 -1.00 0.00 0.00 59.36 58.73 3krf h GLU 237 Cb 0.14 0.19 -0.10 0.00 0.50 0.00 0.00 28.75 29.48 3krf h GLU 237 CO -0.02 -0.56 0.51 -0.07 -1.00 0.00 0.00 179.01 177.88 3krf h LEU 238 N -0.89 0.63 0.46 1.33 3.38 -0.91 -2.19 115.31 117.11 3krf h LEU 238 Ca -0.09 0.10 -0.02 0.00 0.09 0.00 0.00 57.88 57.96 3krf h LEU 238 Cb 0.68 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.43 3krf h LEU 238 CO 0.15 0.22 -0.22 0.00 0.09 0.00 0.00 178.44 178.68 3krf h ALA 239 N 1.61 -0.61 -0.77 1.53 0.00 -0.36 -3.13 119.26 117.53 3krf h ALA 239 Ca 0.53 -0.18 0.09 0.00 0.00 0.00 0.00 54.91 55.34 3krf h ALA 239 Cb 0.81 0.24 -0.05 0.00 0.00 0.00 0.00 17.79 18.78 3krf h ALA 239 CO -0.39 -0.73 0.50 -0.07 0.00 0.00 0.00 179.25 178.56 3krf h LEU 240 N -0.84 0.65 -0.22 0.00 3.38 -0.84 -2.35 115.31 115.08 3krf h LEU 240 Ca -0.06 0.01 0.05 0.00 0.09 0.00 0.00 57.88 57.97 3krf h LEU 240 Cb 0.57 -0.13 -0.04 0.00 0.09 0.00 0.00 40.66 41.15 3krf h LEU 240 CO 0.10 0.40 -0.07 -0.33 0.09 0.00 0.00 178.44 178.64 3krf h GLU 241 N 0.73 -0.01 -0.25 1.13 5.08 -1.38 0.40 114.58 120.28 3krf h GLU 241 Ca 0.35 0.00 0.07 0.00 -1.00 0.00 0.00 59.36 58.78 3krf h GLU 241 Cb 0.39 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.63 3krf h GLU 241 CO -0.13 -0.01 0.20 0.93 -1.00 0.00 0.00 179.01 179.00 3krf h GLU 242 N -0.02 0.00 0.00 2.33 4.39 -1.37 0.67 114.58 120.58 3krf h GLU 242 Ca 0.11 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.81 3krf h GLU 242 Cb 0.18 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.83 3krf h GLU 242 CO -0.24 0.00 0.00 1.28 -1.16 0.00 0.00 179.01 178.89 3krf n LEU 243 N -4.25 0.00 -4.69 1.33 4.77 0.10 -4.79 117.00 109.47 3krf n LEU 243 Ca 0.03 0.42 -0.42 0.00 -0.03 0.00 0.00 56.01 56.01 3krf n LEU 243 Cb 0.35 -0.42 -0.03 0.00 -2.33 0.00 0.00 43.42 40.98 3krf n LEU 243 CO 0.33 -0.01 1.48 0.61 -1.33 0.00 0.00 177.39 178.47 3krf n GLY 244 N 1.38 1.68 0.00 -0.72 0.00 0.23 -2.38 105.19 105.37 3krf n GLY 244 Ca 0.09 0.72 0.00 0.00 0.00 0.00 0.00 46.02 46.83 3krf n GLY 244 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3krf n GLY 245 N 4.24 1.24 3.15 -0.02 0.00 -1.26 -5.07 105.19 107.46 3krf n GLY 245 Ca 0.18 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.87 3krf n GLY 245 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3krf s PHE 246 N -2.00 2.77 0.00 1.61 0.08 -1.00 -5.12 117.98 114.32 3krf s PHE 246 Ca 0.00 -1.50 0.04 0.00 0.12 0.00 0.00 56.93 55.59 3krf s PHE 246 Cb 0.00 -1.91 -0.01 0.00 -0.57 0.00 0.00 43.02 40.53 3krf s PHE 246 CO 0.00 -0.73 -0.11 -1.01 -0.10 0.00 0.00 175.22 173.27 3krf s HIS 247 N 1.17 1.01 0.00 0.36 3.76 -1.26 -4.81 115.29 115.52 3krf s HIS 247 Ca 0.02 -0.23 0.00 0.00 -0.15 0.00 0.00 55.06 54.70 3krf s HIS 247 Cb -0.14 -0.63 0.00 0.00 1.11 0.00 0.00 32.58 32.92 3krf s HIS 247 CO -0.09 -0.01 0.00 0.41 -0.85 0.00 0.00 174.74 174.20 3krf n GLY 248 N 2.57 3.19 0.00 -2.22 0.00 -1.26 -4.80 105.19 102.67 3krf n GLY 248 Ca -0.15 -1.70 0.00 0.00 0.00 0.00 0.00 46.02 44.17 3krf n GLY 248 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3krf n LYS 249 N -1.96 0.00 0.00 1.61 4.81 -1.26 -0.89 118.16 120.47 3krf n LYS 249 Ca 0.00 0.03 0.00 0.00 -0.87 0.00 0.00 58.31 57.47 3krf n LYS 249 Cb 0.00 -1.89 0.00 0.00 0.02 0.00 0.00 35.03 33.16 3krf n LYS 249 CO 0.00 0.00 0.00 0.09 1.17 0.00 0.00 177.40 178.66 3krf n ASN 250 N -0.95 2.75 -0.36 3.14 4.13 -1.26 -4.58 115.26 118.13 3krf n ASN 250 Ca 0.00 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.26 3krf n ASN 250 Cb 0.39 0.13 0.00 0.00 -1.54 0.00 0.00 39.78 38.76 3krf n ASN 250 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3krf n ALA 251 N -1.84 1.45 0.00 5.41 0.00 -0.06 0.15 120.51 125.62 3krf n ALA 251 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3krf n ALA 251 Cb 0.31 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.76 3krf n ALA 251 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 3krf n GLU 252 N 0.13 3.15 -0.06 0.00 2.13 -1.20 -4.38 120.64 120.43 3krf n GLU 252 Ca 0.00 0.00 -0.18 0.00 0.66 0.00 0.00 57.16 57.64 3krf n GLU 252 Cb 0.04 -0.66 -0.13 0.00 0.27 0.00 0.00 31.44 30.96 3krf n GLU 252 CO 0.00 0.00 0.00 -0.07 -0.41 0.00 0.00 177.13 176.65 3krf h LEU 253 N 0.00 0.10 -1.07 4.31 3.38 0.11 -1.65 115.31 120.49 3krf h LEU 253 Ca 0.00 -0.84 0.14 0.00 0.09 0.00 0.00 57.88 57.27 3krf h LEU 253 Cb 0.00 -0.03 -0.09 0.00 0.09 0.00 0.00 40.66 40.63 3krf h LEU 253 CO 0.00 1.26 0.62 -0.03 0.09 0.00 0.00 178.44 180.37 3krf h MET 254 N -0.85 0.86 -0.27 1.13 4.05 0.31 0.31 114.93 120.47 3krf h MET 254 Ca -0.15 -0.05 -0.12 0.00 -0.28 0.00 0.00 59.70 59.10 3krf h MET 254 Cb 1.25 -0.19 -0.01 0.00 -0.80 0.00 0.00 31.60 31.84 3krf h MET 254 CO -0.04 0.57 -0.32 1.03 0.23 0.00 0.00 176.91 178.38 3krf h SER 255 N 0.88 0.60 -0.48 1.39 0.87 -1.75 -3.10 113.55 111.96 3krf h SER 255 Ca 0.51 -0.23 -0.03 0.00 -1.23 0.00 0.00 61.79 60.80 3krf h SER 255 Cb 0.63 -0.16 -0.03 0.00 -0.44 0.00 0.00 62.40 62.40 3krf h SER 255 CO -0.28 0.88 0.19 0.77 -0.53 0.00 0.00 176.83 177.86 3krf h SER 256 N 0.49 0.70 -0.99 6.23 4.64 0.59 -0.02 113.55 125.20 3krf h SER 256 Ca 0.06 -0.09 0.24 0.00 -0.47 0.00 0.00 61.79 61.52 3krf h SER 256 Cb 0.80 -0.18 -0.08 0.00 -0.31 0.00 0.00 62.40 62.63 3krf h SER 256 CO 0.07 0.65 0.65 0.25 -0.87 0.00 0.00 176.83 177.57 3krf h LEU 257 N 0.76 0.41 0.00 5.97 5.85 -1.24 -1.67 115.31 125.40 3krf h LEU 257 Ca 0.18 0.06 -0.35 0.00 0.84 0.00 0.00 57.88 58.61 3krf h LEU 257 Cb 0.18 -0.01 -0.06 0.00 0.37 0.00 0.00 40.66 41.14 3krf h LEU 257 CO -0.01 0.12 -2.22 1.33 -0.34 0.00 0.00 178.44 177.32 3krf n VAL 258 N -4.55 1.45 1.22 1.05 0.24 -0.98 -5.12 118.33 111.64 3krf n VAL 258 Ca 0.22 -0.83 0.13 0.00 -2.04 0.00 0.00 64.34 61.82 3krf n VAL 258 Cb 0.81 -0.64 0.29 0.00 -1.47 0.00 0.00 33.84 32.83 3krf n VAL 258 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69