#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3krf n GLN 2 N 0.00 -0.04 0.13 2.12 1.13 -1.26 -2.08 117.38 117.38 3krf n GLN 2 Ca 0.00 0.78 0.13 0.00 -1.94 0.00 0.00 57.00 55.97 3krf n GLN 2 Cb 0.00 -1.17 0.35 0.00 0.11 0.00 0.00 30.24 29.53 3krf n GLN 2 CO 0.00 0.00 0.00 -1.00 -1.44 0.00 0.00 177.06 174.62 3krf h PRO 3 N 0.00 0.00 -0.11 -1.09 0.13 -2.06 -3.29 132.00 125.59 3krf h PRO 3 Ca 0.01 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 65.12 3krf h PRO 3 Cb 0.04 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.16 3krf h PRO 3 CO -0.09 0.00 -0.03 -0.92 -0.23 0.00 0.00 178.00 176.73 3krf h TYR 4 N 0.00 0.24 0.00 1.56 3.20 -1.86 -1.95 116.97 118.16 3krf h TYR 4 Ca 0.00 -0.05 -0.04 0.00 3.14 0.00 0.00 58.73 61.78 3krf h TYR 4 Cb 0.80 -0.06 -0.01 0.00 1.54 0.00 0.00 36.73 39.00 3krf h TYR 4 CO 0.00 0.52 -0.20 -1.49 -1.64 0.00 0.00 178.16 175.35 3krf h TRP 5 N -0.11 0.00 0.00 -3.82 4.06 -1.55 -2.44 115.95 112.10 3krf h TRP 5 Ca 0.03 0.00 -0.01 0.00 2.06 0.00 0.00 58.89 60.96 3krf h TRP 5 Cb 0.44 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.61 3krf h TRP 5 CO 0.05 0.20 -0.06 0.00 -3.56 0.00 0.00 178.44 175.07 3krf h ALA 6 N 1.80 0.00 -0.76 1.49 0.00 -1.60 -2.31 119.26 117.88 3krf h ALA 6 Ca -0.00 -0.44 0.20 0.00 0.00 0.00 0.00 54.91 54.67 3krf h ALA 6 Cb 0.38 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.14 3krf h ALA 6 CO 0.03 -0.04 0.53 0.00 0.00 0.00 0.00 179.25 179.77 3krf h ALA 7 N 0.16 2.50 -0.02 0.00 0.00 -1.26 -0.63 119.26 120.00 3krf h ALA 7 Ca -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 3krf h ALA 7 Cb 0.90 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.71 3krf h ALA 7 CO 0.01 -0.72 -0.02 0.82 0.00 0.00 0.00 179.25 179.34 3krf h ILE 8 N 0.14 1.37 -0.44 0.00 2.04 -1.40 0.35 117.51 119.57 3krf h ILE 8 Ca 0.37 -1.13 -0.03 0.00 1.00 0.00 0.00 64.86 65.08 3krf h ILE 8 Cb 1.25 2.08 -0.02 0.00 -0.74 0.00 0.00 36.82 39.39 3krf h ILE 8 CO -0.05 0.30 0.17 -0.33 0.00 0.00 0.00 178.15 178.23 3krf h GLU 9 N -0.40 0.63 -0.35 2.37 5.08 -0.64 -2.18 114.58 119.11 3krf h GLU 9 Ca 0.00 -0.09 -0.13 0.00 -1.00 0.00 0.00 59.36 58.15 3krf h GLU 9 Cb 0.50 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.62 3krf h GLU 9 CO 0.01 0.53 -0.30 0.00 -1.00 0.00 0.00 179.01 178.25 3krf h ALA 10 N 1.56 0.82 -0.39 3.43 0.00 -1.11 -0.19 119.26 123.37 3krf h ALA 10 Ca 0.15 -0.41 -0.10 0.00 0.00 0.00 0.00 54.91 54.55 3krf h ALA 10 Cb 0.14 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.79 3krf h ALA 10 CO -0.01 0.64 -0.16 -0.44 0.00 0.00 0.00 179.25 179.28 3krf h ASP 11 N 0.63 0.82 -0.81 0.00 3.45 -0.48 0.13 116.42 120.15 3krf h ASP 11 Ca 0.07 -0.40 -0.04 0.00 0.43 0.00 0.00 57.03 57.10 3krf h ASP 11 Cb 0.83 -0.22 -0.04 0.00 -0.56 0.00 0.00 39.33 39.33 3krf h ASP 11 CO 0.07 1.03 0.37 0.40 -1.57 0.00 0.00 179.24 179.54 3krf h ILE 12 N 0.60 1.26 -0.35 0.35 2.04 -1.33 -1.64 117.51 118.44 3krf h ILE 12 Ca 0.09 -0.76 -0.14 0.00 1.00 0.00 0.00 64.86 65.05 3krf h ILE 12 Cb 0.71 0.24 -0.01 0.00 -0.74 0.00 0.00 36.82 37.02 3krf h ILE 12 CO 0.05 0.32 -0.31 -0.08 0.00 0.00 0.00 178.15 178.13 3krf h GLU 13 N 1.17 0.84 -0.08 2.37 4.81 -0.77 -1.50 114.58 121.42 3krf h GLU 13 Ca 0.28 -0.43 -0.09 0.00 -0.13 0.00 0.00 59.36 59.00 3krf h GLU 13 Cb 0.16 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.53 3krf h GLU 13 CO -0.03 1.06 -0.34 0.07 -0.73 0.00 0.00 179.01 179.04 3krf h ARG 14 N 0.63 0.16 -0.37 1.92 0.11 -0.45 -1.82 114.38 114.55 3krf h ARG 14 Ca 0.06 -0.06 -0.11 0.00 0.10 0.00 0.00 59.98 59.97 3krf h ARG 14 Cb 0.89 -0.01 -0.01 0.00 1.11 0.00 0.00 29.97 31.95 3krf h ARG 14 CO 0.08 0.49 -0.22 -0.92 0.10 0.00 0.00 179.97 179.50 3krf h TYR 15 N 0.14 0.93 0.16 4.08 5.03 -1.19 -1.59 116.97 124.54 3krf h TYR 15 Ca 0.02 -0.24 -0.01 0.00 2.58 0.00 0.00 58.73 61.08 3krf h TYR 15 Cb 0.68 -0.21 0.00 0.00 1.55 0.00 0.00 36.73 38.75 3krf h TYR 15 CO 0.01 1.00 -0.08 -0.07 -1.32 0.00 0.00 178.16 177.70 3krf h LEU 16 N 0.60 -0.18 -1.78 2.82 3.38 -0.83 -0.59 115.31 118.73 3krf h LEU 16 Ca 0.08 -0.08 0.06 0.00 0.09 0.00 0.00 57.88 58.03 3krf h LEU 16 Cb 0.77 0.05 -0.02 0.00 0.09 0.00 0.00 40.66 41.55 3krf h LEU 16 CO 0.06 -0.04 0.27 0.11 0.09 0.00 0.00 178.44 178.94 3krf h LYS 17 N -0.32 0.26 0.00 1.13 1.57 -1.38 0.29 116.57 118.12 3krf h LYS 17 Ca -0.02 -0.02 -0.09 0.00 -1.87 0.00 0.00 60.65 58.65 3krf h LYS 17 Cb 0.25 -0.06 -0.01 0.00 0.08 0.00 0.00 32.23 32.49 3krf h LYS 17 CO 0.04 0.17 -0.45 -0.22 -0.57 0.00 0.00 179.45 178.42 3krf h LYS 18 N 0.27 0.00 0.00 3.15 3.64 -0.93 -3.30 116.57 119.41 3krf h LYS 18 Ca 0.18 0.00 -0.21 0.00 -1.27 0.00 0.00 60.65 59.34 3krf h LYS 18 Cb 0.36 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 32.15 3krf h LYS 18 CO -0.04 0.45 -1.30 0.77 -2.27 0.00 0.00 179.45 177.07 3krf h SER 19 N 0.00 0.00 -4.20 4.20 0.02 0.10 -3.42 113.55 110.25 3krf h SER 19 Ca -0.00 0.00 -0.68 0.00 -0.84 0.00 0.00 61.79 60.26 3krf h SER 19 Cb 1.21 0.00 -0.37 0.00 0.14 0.00 0.00 62.40 63.38 3krf h SER 19 CO 0.06 0.82 -0.42 -0.63 -1.14 0.00 0.00 176.83 175.52 3krf s ILE 20 N -2.76 3.47 -0.16 3.27 1.01 0.59 -5.06 121.20 121.55 3krf s ILE 20 Ca -0.02 -3.11 -0.21 0.00 0.00 0.00 0.00 60.65 57.32 3krf s ILE 20 Cb 0.09 -3.28 -0.03 0.00 0.01 0.00 0.00 42.46 39.24 3krf s ILE 20 CO 0.81 -0.87 0.63 -0.89 0.00 0.00 0.00 174.94 174.61 3krf s THR 21 N -0.20 5.04 0.25 2.92 2.01 -1.26 -4.79 115.64 119.61 3krf s THR 21 Ca 0.17 1.21 -0.30 0.00 0.31 0.00 0.00 61.69 63.09 3krf s THR 21 Cb -0.21 -3.95 -0.09 0.00 0.01 0.00 0.00 72.50 68.26 3krf s THR 21 CO -0.03 0.16 1.24 -0.63 -0.69 0.00 0.00 174.62 174.68 3krf s ILE 22 N 1.55 3.20 0.09 1.82 1.01 -1.26 -4.95 121.20 122.66 3krf s ILE 22 Ca 0.30 1.09 -0.25 0.00 0.00 0.00 0.00 60.65 61.79 3krf s ILE 22 Cb -0.16 -3.69 0.08 0.00 0.01 0.00 0.00 42.46 38.70 3krf s ILE 22 CO 0.12 0.21 1.15 -2.11 0.00 0.00 0.00 174.94 174.30 3krf n ARG 23 N 1.81 0.43 -2.43 2.79 1.85 -1.26 -5.07 116.66 114.78 3krf n ARG 23 Ca 0.03 -1.15 -0.41 0.00 -1.00 0.00 0.00 57.85 55.31 3krf n ARG 23 Cb 0.43 1.67 -0.04 0.00 -1.05 0.00 0.00 32.46 33.48 3krf n ARG 23 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 3krf s PRO 24 N -2.03 4.55 -0.17 2.89 0.04 -1.26 -1.78 135.00 137.23 3krf s PRO 24 Ca 0.26 1.82 -0.23 0.00 0.04 0.00 0.00 61.00 62.89 3krf s PRO 24 Cb -0.02 -3.24 -0.02 0.00 0.04 0.00 0.00 34.50 31.26 3krf s PRO 24 CO 0.03 0.02 0.72 -1.25 0.04 0.00 0.00 177.00 176.55 3krf s PRO 25 N -0.55 4.27 0.63 0.56 0.04 -1.26 -5.01 135.00 133.68 3krf s PRO 25 Ca 0.50 0.81 0.34 0.00 0.04 0.00 0.00 61.00 62.68 3krf s PRO 25 Cb -0.32 -3.56 1.88 0.00 0.04 0.00 0.00 34.50 32.55 3krf s PRO 25 CO 0.37 -0.24 2.15 0.93 0.04 0.00 0.00 177.00 180.26 3krf h GLU 26 N 7.33 0.00 -0.01 4.56 5.08 -1.76 -0.65 114.58 129.13 3krf h GLU 26 Ca -0.32 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.05 3krf h GLU 26 Cb 1.14 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.39 3krf h GLU 26 CO 0.80 0.00 0.01 0.00 -1.00 0.00 0.00 179.01 178.82 3krf h THR 27 N 0.00 0.80 0.00 1.13 1.03 -1.99 0.18 112.91 114.06 3krf h THR 27 Ca 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 66.41 66.44 3krf h THR 27 Cb 0.36 0.99 0.00 0.00 -1.07 0.00 0.00 68.15 68.43 3krf h THR 27 CO -0.00 0.00 -0.43 0.52 -0.01 0.00 0.00 175.52 175.60 3krf n VAL 28 N -4.25 0.90 0.27 0.00 0.31 -0.30 -4.48 118.33 110.77 3krf n VAL 28 Ca -0.03 0.31 0.16 0.00 -0.01 0.00 0.00 64.34 64.77 3krf n VAL 28 Cb 0.10 -2.04 0.66 0.00 -0.91 0.00 0.00 33.84 31.64 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 -0.62 0.00 0.83 3.52 -1.00 -1.44 -2.55 116.94 115.68 3krf h PHE 29 Ca 0.00 0.00 -0.04 0.00 2.81 0.00 0.00 57.97 60.74 3krf h PHE 29 Cb 0.43 0.00 0.01 0.00 3.61 0.00 0.00 35.95 39.99 3krf h PHE 29 CO -0.18 0.06 -0.42 0.78 -1.61 0.00 0.00 178.31 176.94 3krf h GLY 30 N 1.89 -1.20 0.98 -1.45 0.00 -0.88 -0.49 103.07 101.91 3krf h GLY 30 Ca -0.00 0.46 -0.01 0.00 0.00 0.00 0.00 47.33 47.78 3krf h GLY 30 CO 0.01 -0.43 0.29 -2.55 0.00 0.00 0.00 176.54 173.85 3krf h PRO 31 N -1.14 0.69 -0.26 4.80 0.11 -1.72 -0.87 132.00 133.61 3krf h PRO 31 Ca -0.11 -0.07 0.05 0.00 0.11 0.00 0.00 66.00 65.97 3krf h PRO 31 Cb 0.88 -0.14 -0.04 0.00 0.11 0.00 0.00 31.00 31.81 3krf h PRO 31 CO 0.17 0.53 -0.02 1.98 -0.21 0.00 0.00 178.00 180.44 3krf h MET 32 N 0.67 0.05 0.02 1.05 4.05 -1.36 -0.13 114.93 119.28 3krf h MET 32 Ca 0.18 -0.00 -0.00 0.00 -0.28 0.00 0.00 59.70 59.59 3krf h MET 32 Cb 0.03 -0.01 0.00 0.00 -0.80 0.00 0.00 31.60 30.82 3krf h MET 32 CO -0.03 0.03 -0.01 1.25 0.23 0.00 0.00 176.91 178.38 3krf h HIS 33 N 0.05 -0.03 -0.06 1.39 6.17 -0.90 -2.49 115.15 119.28 3krf h HIS 33 Ca 0.12 -0.00 0.04 0.00 0.71 0.00 0.00 60.37 61.24 3krf h HIS 33 Cb 0.17 0.01 -0.05 0.00 2.52 0.00 0.00 27.41 30.06 3krf h HIS 33 CO -0.22 0.25 -0.29 1.25 0.71 0.00 0.00 177.93 179.63 3krf h HIS 34 N -0.31 -0.78 -0.08 5.26 6.17 -0.82 -2.58 115.15 122.01 3krf h HIS 34 Ca -0.00 0.03 -0.06 0.00 0.71 0.00 0.00 60.37 61.05 3krf h HIS 34 Cb 0.29 0.35 -0.01 0.00 2.52 0.00 0.00 27.41 30.56 3krf h HIS 34 CO 0.02 -0.37 -0.21 -0.07 0.71 0.00 0.00 177.93 178.00 3krf h LEU 35 N -0.40 0.13 -0.46 0.26 3.38 -1.09 -0.22 115.31 116.91 3krf h LEU 35 Ca 0.08 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 58.00 3krf h LEU 35 Cb 0.51 -0.04 -0.02 0.00 0.09 0.00 0.00 40.66 41.21 3krf h LEU 35 CO -0.28 0.36 0.21 0.74 0.09 0.00 0.00 178.44 179.55 3krf h THR 36 N 0.13 1.19 0.00 0.22 2.02 -1.07 -3.08 112.91 112.32 3krf h THR 36 Ca 0.02 -0.57 0.00 0.00 0.77 0.00 0.00 66.41 66.64 3krf h THR 36 Cb 0.46 0.71 0.00 0.00 -1.74 0.00 0.00 68.15 67.58 3krf h THR 36 CO 0.03 0.22 -0.40 -0.26 0.37 0.00 0.00 175.52 175.48 3krf h PHE 37 N 0.60 0.00 -0.00 3.16 -1.00 -1.10 -3.26 116.94 115.34 3krf h PHE 37 Ca 0.16 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.94 3krf h PHE 37 Cb 0.15 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.71 3krf h PHE 37 CO -0.00 0.00 -0.14 0.00 -1.61 0.00 0.00 178.31 176.55 3krf n ALA 38 N -2.00 2.76 -2.69 2.45 0.00 -0.14 -4.78 120.51 116.10 3krf n ALA 38 Ca 0.03 -0.22 -0.42 0.00 0.00 0.00 0.00 53.44 52.83 3krf n ALA 38 Cb 0.50 -1.35 -0.03 0.00 0.00 0.00 0.00 19.45 18.57 3krf n ALA 38 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3krf s ALA 39 N -2.73 3.39 0.25 0.00 0.00 -1.17 -4.99 121.76 116.51 3krf s ALA 39 Ca 0.21 0.30 -0.30 0.00 0.00 0.00 0.00 51.96 52.17 3krf s ALA 39 Cb 0.19 -3.33 -0.14 0.00 0.00 0.00 0.00 23.12 19.84 3krf s ALA 39 CO 0.53 -0.52 1.11 -0.35 0.00 0.00 0.00 175.76 176.53 3krf n PRO 40 N 4.80 1.40 -0.63 0.00 -0.04 -1.26 -4.88 135.00 134.39 3krf n PRO 40 Ca 0.06 0.49 -0.30 0.00 -0.04 0.00 0.00 63.50 63.72 3krf n PRO 40 Cb 0.49 -1.94 0.20 0.00 -0.04 0.00 0.00 33.50 32.21 3krf n PRO 40 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3krf s ALA 41 N -0.70 0.81 -0.05 0.55 0.00 -1.26 -4.94 121.76 116.16 3krf s ALA 41 Ca 0.64 0.37 0.04 0.00 0.00 0.00 0.00 51.96 53.00 3krf s ALA 41 Cb -0.73 -3.39 0.00 0.00 0.00 0.00 0.00 23.12 19.00 3krf s ALA 41 CO 0.57 -3.14 -0.16 -0.08 0.00 0.00 0.00 175.76 172.94 3krf s THR 42 N -2.58 1.36 0.62 0.00 -1.32 -1.26 -5.00 115.64 107.46 3krf s THR 42 Ca 0.67 -0.66 0.32 0.00 -1.21 0.00 0.00 61.69 60.81 3krf s THR 42 Cb -0.24 -1.19 0.37 0.00 -1.51 0.00 0.00 72.50 69.94 3krf s THR 42 CO 0.60 0.40 2.14 0.00 -2.21 0.00 0.00 174.62 175.55 3krf h ALA 43 N 6.43 1.54 -0.82 11.08 0.00 -2.00 -1.67 119.26 133.81 3krf h ALA 43 Ca -0.31 -0.00 0.12 0.00 0.00 0.00 0.00 54.91 54.71 3krf h ALA 43 Cb 1.18 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.92 3krf h ALA 43 CO 0.48 -0.22 0.54 0.00 0.00 0.00 0.00 179.25 180.04 3krf h ALA 44 N 1.76 1.84 -0.01 0.00 0.00 -1.92 0.47 119.26 121.39 3krf h ALA 44 Ca 0.05 0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.87 3krf h ALA 44 Cb 0.39 -0.14 0.01 0.00 0.00 0.00 0.00 17.79 18.05 3krf h ALA 44 CO -0.00 -0.04 -0.34 0.77 0.00 0.00 0.00 179.25 179.64 3krf h SER 45 N 0.67 0.32 -0.23 0.00 0.02 -1.58 -2.79 113.55 109.95 3krf h SER 45 Ca 0.40 -0.75 0.06 0.00 -0.84 0.00 0.00 61.79 60.65 3krf h SER 45 Cb 0.61 -0.10 -0.07 0.00 0.14 0.00 0.00 62.40 62.98 3krf h SER 45 CO -0.16 1.03 -0.28 0.74 -1.14 0.00 0.00 176.83 177.01 3krf h THR 46 N -0.36 0.32 -0.86 -2.27 2.02 -1.53 -0.87 112.91 109.36 3krf h THR 46 Ca -0.04 0.00 0.17 0.00 0.77 0.00 0.00 66.41 67.31 3krf h THR 46 Cb 1.07 0.32 -0.06 0.00 -1.74 0.00 0.00 68.15 67.74 3krf h THR 46 CO 0.07 0.00 0.57 0.25 0.37 0.00 0.00 175.52 176.77 3krf h LEU 47 N -0.30 0.50 -0.10 2.58 5.85 -0.99 -0.37 115.31 122.48 3krf h LEU 47 Ca 0.13 0.04 -0.01 0.00 0.84 0.00 0.00 57.88 58.88 3krf h LEU 47 Cb 0.51 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.47 3krf h LEU 47 CO -0.40 0.23 0.02 0.00 -0.34 0.00 0.00 178.44 177.95 3krf h LEU 49 N -0.06 0.89 -0.53 0.00 3.38 -0.88 -2.56 115.31 115.56 3krf h LEU 49 Ca 0.03 -0.38 -0.00 0.00 0.09 0.00 0.00 57.88 57.61 3krf h LEU 49 Cb 0.27 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.74 3krf h LEU 49 CO 0.00 1.08 0.31 0.00 0.09 0.00 0.00 178.44 179.92 3krf h ALA 50 N 0.85 0.68 -0.24 1.53 0.00 -1.09 -2.27 119.26 118.72 3krf h ALA 50 Ca 0.10 -0.07 -0.07 0.00 0.00 0.00 0.00 54.91 54.87 3krf h ALA 50 Cb 0.71 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 3krf h ALA 50 CO 0.05 0.17 -0.15 0.00 0.00 0.00 0.00 179.25 179.32 3krf h ALA 51 N 1.15 1.30 -0.09 0.00 0.00 -1.16 0.71 119.26 121.17 3krf h ALA 51 Ca 0.19 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 3krf h ALA 51 Cb 0.00 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.67 3krf h ALA 51 CO -0.03 0.47 0.03 0.00 0.00 0.00 0.00 179.25 179.72 3krf h GLU 53 N -0.02 0.12 -0.95 0.00 5.08 -1.01 0.55 114.58 118.36 3krf h GLU 53 Ca 0.03 -0.05 0.29 0.00 -1.00 0.00 0.00 59.36 58.63 3krf h GLU 53 Cb 0.17 -0.01 -0.15 0.00 0.50 0.00 0.00 28.75 29.27 3krf h GLU 53 CO -0.00 0.48 0.40 1.25 -1.00 0.00 0.00 179.01 180.14 3krf h LEU 54 N -0.24 0.24 -0.96 1.33 5.85 0.49 0.72 115.31 122.74 3krf h LEU 54 Ca 0.01 0.20 0.00 0.00 0.84 0.00 0.00 57.88 58.94 3krf h LEU 54 Cb 0.44 0.22 0.00 0.00 0.37 0.00 0.00 40.66 41.68 3krf h LEU 54 CO 0.01 -0.17 0.00 1.33 -0.34 0.00 0.00 178.44 179.26 3krf n VAL 55 N -5.16 0.16 0.00 1.05 0.24 -0.65 -4.91 118.33 109.06 3krf n VAL 55 Ca 0.27 -0.29 0.00 0.00 -2.04 0.00 0.00 64.34 62.28 3krf n VAL 55 Cb 0.87 0.31 0.00 0.00 -1.47 0.00 0.00 33.84 33.55 3krf n VAL 55 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 3krf n GLY 56 N 1.10 1.48 3.79 7.63 0.00 0.25 -4.79 105.19 114.65 3krf n GLY 56 Ca 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.90 3krf n GLY 56 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3krf s GLY 57 N -2.14 1.59 0.08 -0.02 0.00 0.16 -4.94 107.32 102.05 3krf s GLY 57 Ca 0.00 -0.60 -0.17 0.00 0.00 0.00 0.00 44.72 43.95 3krf s GLY 57 CO 0.00 -0.02 0.54 -0.35 0.00 0.00 0.00 173.10 173.27 3krf s ASP 58 N -4.12 6.97 0.50 1.64 -1.08 -1.26 -4.02 116.67 115.30 3krf s ASP 58 Ca 0.65 1.17 0.30 0.00 -0.52 0.00 0.00 52.55 54.15 3krf s ASP 58 Cb -0.14 -2.32 1.41 0.00 -1.46 0.00 0.00 42.92 40.41 3krf s ASP 58 CO 0.53 0.24 1.82 -0.09 0.52 0.00 0.00 175.17 178.19 3krf h ARG 59 N 4.34 0.11 -0.27 4.34 2.43 -1.92 -1.00 114.38 122.40 3krf h ARG 59 Ca -0.50 -0.01 -0.11 0.00 -0.81 0.00 0.00 59.98 58.56 3krf h ARG 59 Cb 1.21 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.72 3krf h ARG 59 CO 0.64 0.07 -0.28 0.66 -1.51 0.00 0.00 179.97 179.54 3krf h SER 60 N 0.11 0.56 0.00 -3.80 4.64 -1.98 -2.84 113.55 110.24 3krf h SER 60 Ca 0.54 -0.21 0.00 0.00 -0.47 0.00 0.00 61.79 61.65 3krf h SER 60 Cb 1.91 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 63.85 3krf h SER 60 CO -0.09 0.83 0.08 0.00 -0.87 0.00 0.00 176.83 176.78 3krf n GLN 61 N -4.09 0.02 0.00 4.77 6.02 -0.38 -1.70 117.38 122.02 3krf n GLN 61 Ca -0.01 0.45 0.00 0.00 -0.01 0.00 0.00 57.00 57.43 3krf n GLN 61 Cb 0.44 -1.64 0.00 0.00 1.02 0.00 0.00 30.24 30.05 3krf n GLN 61 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3krf n ALA 62 N -1.46 1.60 -0.15 -1.58 0.00 -1.09 -4.76 120.51 113.08 3krf n ALA 62 Ca -0.00 -0.51 -0.11 0.00 0.00 0.00 0.00 53.44 52.82 3krf n ALA 62 Cb 0.09 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.53 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 0.00 0.81 -0.56 0.00 -1.53 -1.18 0.05 114.93 112.52 3krf h MET 63 Ca 0.00 -0.30 -0.00 0.00 -3.44 0.00 0.00 59.70 55.95 3krf h MET 63 Cb 0.38 -0.05 -0.03 0.00 -0.55 0.00 0.00 31.60 31.35 3krf h MET 63 CO 0.00 0.92 0.33 0.00 0.14 0.00 0.00 176.91 178.31 3krf h ALA 64 N 0.87 0.71 -0.44 0.39 0.00 -1.86 0.25 119.26 119.18 3krf h ALA 64 Ca 0.11 -0.07 -0.03 0.00 0.00 0.00 0.00 54.91 54.91 3krf h ALA 64 Cb 0.61 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 3krf h ALA 64 CO 0.04 0.20 0.14 0.00 0.00 0.00 0.00 179.25 179.63 3krf h ALA 65 N 1.16 0.57 -0.71 0.00 0.00 -1.87 0.19 119.26 118.62 3krf h ALA 65 Ca 0.20 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 3krf h ALA 65 Cb -0.01 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.58 3krf h ALA 65 CO -0.04 0.22 0.36 0.00 0.00 0.00 0.00 179.25 179.79 3krf h ALA 66 N 0.99 0.91 -0.30 0.00 0.00 -0.55 0.78 119.26 121.08 3krf h ALA 66 Ca 0.14 -0.13 -0.14 0.00 0.00 0.00 0.00 54.91 54.78 3krf h ALA 66 Cb 0.26 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 3krf h ALA 66 CO -0.01 0.45 -0.38 0.00 0.00 0.00 0.00 179.25 179.32 3krf h ALA 67 N 1.17 0.76 -0.73 0.00 0.00 -0.19 -2.61 119.26 117.66 3krf h ALA 67 Ca 0.24 -0.44 -0.00 0.00 0.00 0.00 0.00 54.91 54.71 3krf h ALA 67 Cb 0.09 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.72 3krf h ALA 67 CO -0.03 0.66 0.45 0.00 0.00 0.00 0.00 179.25 180.32 3krf h ALA 68 N 0.98 1.41 -0.57 0.00 0.00 0.22 -0.64 119.26 120.66 3krf h ALA 68 Ca 0.05 -0.08 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 3krf h ALA 68 Cb 0.92 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 3krf h ALA 68 CO 0.08 0.52 0.09 0.82 0.00 0.00 0.00 179.25 180.76 3krf h ILE 69 N 1.01 1.26 -0.50 0.00 2.04 -0.67 0.11 117.51 120.75 3krf h ILE 69 Ca 0.26 -0.98 -0.02 0.00 1.00 0.00 0.00 64.86 65.13 3krf h ILE 69 Cb -0.05 0.79 -0.02 0.00 -0.74 0.00 0.00 36.82 36.79 3krf h ILE 69 CO -0.05 0.36 0.24 -0.74 0.00 0.00 0.00 178.15 177.95 3krf h HIS 70 N 0.84 0.73 -0.09 1.37 2.76 -1.03 0.75 115.15 120.48 3krf h HIS 70 Ca 0.17 -0.04 -0.00 0.00 -2.20 0.00 0.00 60.37 58.30 3krf h HIS 70 Cb 0.42 -0.23 -0.00 0.00 1.55 0.00 0.00 27.41 29.15 3krf h HIS 70 CO 0.03 0.58 0.05 -0.07 -1.30 0.00 0.00 177.93 177.22 3krf h LEU 71 N 0.67 0.11 -0.48 0.26 3.38 -0.86 1.00 115.31 119.39 3krf h LEU 71 Ca 0.17 -0.09 0.02 0.00 0.09 0.00 0.00 57.88 58.07 3krf h LEU 71 Cb 0.13 -0.03 -0.03 0.00 0.09 0.00 0.00 40.66 40.82 3krf h LEU 71 CO -0.02 0.17 0.30 0.58 0.09 0.00 0.00 178.44 179.56 3krf h VAL 72 N 0.04 1.07 -0.51 1.22 2.07 -0.53 -0.16 116.25 119.46 3krf h VAL 72 Ca 0.03 -0.20 0.01 0.00 0.82 0.00 0.00 66.70 67.35 3krf h VAL 72 Cb 0.09 0.42 -0.03 0.00 -1.52 0.00 0.00 31.29 30.25 3krf h VAL 72 CO -0.00 0.11 0.34 -0.74 0.02 0.00 0.00 177.57 177.29 3krf h HIS 73 N 0.60 0.64 -0.81 1.57 -0.00 -0.49 -2.34 115.15 114.31 3krf h HIS 73 Ca 0.19 0.02 0.00 0.00 -0.00 0.00 0.00 60.37 60.58 3krf h HIS 73 Cb -0.01 -0.22 -0.04 0.00 -0.00 0.00 0.00 27.41 27.14 3krf h HIS 73 CO -0.06 0.40 0.52 0.00 -0.00 0.00 0.00 177.93 178.79 3krf h ALA 74 N 1.19 1.03 -0.31 5.26 0.00 0.17 -1.17 119.26 125.43 3krf h ALA 74 Ca 0.19 -0.07 0.00 0.00 0.00 0.00 0.00 54.91 55.03 3krf h ALA 74 Cb -0.08 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.37 3krf h ALA 74 CO -0.04 0.46 0.20 0.00 0.00 0.00 0.00 179.25 179.86 3krf h ALA 75 N 1.28 0.39 -0.76 0.00 0.00 -0.87 -0.30 119.26 119.00 3krf h ALA 75 Ca 0.29 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.12 3krf h ALA 75 Cb -0.09 -0.12 -0.03 0.00 0.00 0.00 0.00 17.79 17.54 3krf h ALA 75 CO -0.06 -0.13 0.27 0.00 0.00 0.00 0.00 179.25 179.33 3krf h ALA 76 N 1.10 1.00 -0.03 0.00 0.00 -0.99 0.26 119.26 120.59 3krf h ALA 76 Ca 0.11 -0.21 0.01 0.00 0.00 0.00 0.00 54.91 54.82 3krf h ALA 76 Cb -0.02 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.46 3krf h ALA 76 CO -0.02 0.66 -0.04 -0.92 0.00 0.00 0.00 179.25 178.93 3krf h TYR 77 N 1.13 -0.09 0.25 0.00 3.20 -1.00 0.77 116.97 121.22 3krf h TYR 77 Ca 0.25 0.01 -0.00 0.00 3.14 0.00 0.00 58.73 62.13 3krf h TYR 77 Cb 0.27 0.05 -0.01 0.00 1.54 0.00 0.00 36.73 38.57 3krf h TYR 77 CO 0.02 -0.06 -0.21 0.28 -1.64 0.00 0.00 178.16 176.55 3krf h VAL 78 N -0.06 0.54 -0.50 1.81 2.07 -0.77 -2.78 116.25 116.56 3krf h VAL 78 Ca 0.03 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.52 3krf h VAL 78 Cb 0.09 0.54 -0.02 0.00 -1.52 0.00 0.00 31.29 30.38 3krf h VAL 78 CO -0.06 0.00 0.21 0.45 0.02 0.00 0.00 177.57 178.19 3krf h HIS 79 N -0.48 0.71 0.00 1.57 3.86 -0.72 -1.69 115.15 118.40 3krf h HIS 79 Ca -0.01 -0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.17 3krf h HIS 79 Cb 0.44 -0.22 0.00 0.00 1.06 0.00 0.00 27.41 28.68 3krf h HIS 79 CO -0.14 0.55 0.00 -0.85 0.86 0.00 0.00 177.93 178.35 3krf n GLU 80 N -4.36 0.18 -0.40 2.45 0.28 0.27 -3.05 120.64 116.01 3krf n GLU 80 Ca 0.04 0.13 0.07 0.00 -0.16 0.00 0.00 57.16 57.24 3krf n GLU 80 Cb 0.15 -1.50 0.22 0.00 1.43 0.00 0.00 31.44 31.74 3krf n GLU 80 CO 0.00 0.00 0.00 0.72 -0.16 0.00 0.00 177.13 177.69 3krf n HIS 81 N -1.36 0.72 -2.50 -1.84 8.25 -0.64 -5.02 115.22 112.84 3krf n HIS 81 Ca 0.08 -1.00 -0.42 0.00 -0.26 0.00 0.00 57.72 56.12 3krf n HIS 81 Cb 0.18 -0.30 -0.03 0.00 1.12 0.00 0.00 29.99 30.97 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 -2.90 4.29 0.13 2.41 1.43 -1.17 -4.92 118.68 117.95 3krf s LEU 82 Ca 0.40 1.79 -0.31 0.00 -1.03 0.00 0.00 54.13 54.98 3krf s LEU 82 Cb 0.34 -3.56 -0.09 0.00 0.03 0.00 0.00 46.19 42.90 3krf s LEU 82 CO 0.06 -0.54 1.53 -2.16 0.23 0.00 0.00 176.35 175.47 3krf s PRO 83 N 2.04 4.24 0.01 1.29 0.04 -1.26 -4.96 135.00 136.40 3krf s PRO 83 Ca 0.55 2.27 0.08 0.00 0.04 0.00 0.00 61.00 63.94 3krf s PRO 83 Cb -0.24 -3.26 -0.02 0.00 0.04 0.00 0.00 34.50 31.02 3krf s PRO 83 CO 0.22 -0.58 -0.25 -0.51 0.04 0.00 0.00 177.00 175.92 3krf s LEU 84 N 1.39 2.11 0.14 -3.56 1.43 -1.26 -4.98 118.68 113.94 3krf s LEU 84 Ca 0.69 -0.52 -0.18 0.00 -1.03 0.00 0.00 54.13 53.09 3krf s LEU 84 Cb -0.41 -1.27 0.01 0.00 0.03 0.00 0.00 46.19 44.56 3krf s LEU 84 CO 0.31 0.28 1.74 0.74 0.23 0.00 0.00 176.35 179.64 3krf h THR 85 N 4.38 0.88 -0.03 5.49 2.02 -2.02 -3.35 112.91 120.29 3krf h THR 85 Ca -0.44 -0.06 0.00 0.00 0.77 0.00 0.00 66.41 66.68 3krf h THR 85 Cb 1.13 0.70 0.00 0.00 -1.74 0.00 0.00 68.15 68.24 3krf h THR 85 CO 0.45 0.03 0.00 -0.90 0.37 0.00 0.00 175.52 175.47 3krf n ASP 86 N -5.07 1.37 -0.17 4.18 5.68 -1.26 -4.94 116.55 116.33 3krf n ASP 86 Ca -0.01 -1.47 -0.02 0.00 -0.50 0.00 0.00 54.79 52.79 3krf n ASP 86 Cb 0.12 -0.01 -0.01 0.00 -1.14 0.00 0.00 41.12 40.08 3krf n ASP 86 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3krf n GLY 87 N 1.15 0.56 0.00 6.12 0.00 -1.26 -4.97 105.19 106.79 3krf n GLY 87 Ca 0.19 -0.84 0.00 0.00 0.00 0.00 0.00 46.02 45.38 3krf n GLY 87 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 3krf n SER 88 N 1.36 0.00 -4.64 1.61 7.64 -1.26 -4.54 113.62 113.78 3krf n SER 88 Ca -0.02 0.40 -0.43 0.00 1.01 0.00 0.00 58.87 59.83 3krf n SER 88 Cb 0.08 0.00 -0.02 0.00 -1.01 0.00 0.00 64.21 63.26 3krf n SER 88 CO 0.00 0.00 0.00 -0.60 -3.01 0.00 0.00 175.04 171.43 3krf s ARG 89 N -0.80 4.06 0.40 1.43 3.52 -1.26 -5.00 118.95 121.31 3krf s ARG 89 Ca 0.00 1.17 -0.21 0.00 -0.13 0.00 0.00 55.73 56.56 3krf s ARG 89 Cb 0.00 -3.76 -0.16 0.00 -1.56 0.00 0.00 34.95 29.47 3krf s ARG 89 CO 0.00 -0.91 0.09 -0.35 -0.81 0.00 0.00 175.30 173.32 3krf n PRO 90 N 6.90 0.00 -2.11 5.12 -0.04 -1.26 -4.80 135.00 138.81 3krf n PRO 90 Ca 0.13 0.00 -0.43 0.00 -0.04 0.00 0.00 63.50 63.16 3krf n PRO 90 Cb 0.47 -1.00 -0.03 0.00 -0.04 0.00 0.00 33.50 32.91 3krf n PRO 90 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 3krf s VAL 91 N -1.66 3.70 -0.10 0.52 -7.23 -1.26 -4.97 120.40 109.40 3krf s VAL 91 Ca 0.59 0.80 -0.29 0.00 -1.81 0.00 0.00 61.98 61.27 3krf s VAL 91 Cb -0.64 -3.69 -0.05 0.00 0.56 0.00 0.00 36.38 32.56 3krf s VAL 91 CO 0.62 -0.27 1.68 -0.55 -0.31 0.00 0.00 175.10 176.28 3krf s SER 92 N 4.10 6.52 0.14 4.85 0.15 -1.26 -4.89 113.70 123.31 3krf s SER 92 Ca 0.71 2.07 -0.18 0.00 0.70 0.00 0.00 55.95 59.24 3krf s SER 92 Cb -0.25 -2.53 0.02 0.00 -1.71 0.00 0.00 66.02 61.54 3krf s SER 92 CO 0.29 -1.07 1.71 0.11 1.20 0.00 0.00 173.24 175.48 3krf h LYS 93 N 10.16 0.07 -5.80 5.44 1.57 -2.04 -3.19 116.57 122.77 3krf h LYS 93 Ca -0.38 -0.00 -0.61 0.00 -1.87 0.00 0.00 60.65 57.79 3krf h LYS 93 Cb 1.18 -0.01 -0.12 0.00 0.08 0.00 0.00 32.23 33.35 3krf h LYS 93 CO 0.97 0.04 0.97 -1.25 -0.57 0.00 0.00 179.45 179.61 3krf s PRO 94 N -6.19 3.33 -0.08 3.15 0.04 -1.26 -4.97 135.00 129.02 3krf s PRO 94 Ca -0.13 -0.88 -0.22 0.00 0.04 0.00 0.00 61.00 59.80 3krf s PRO 94 Cb 0.11 -4.60 -0.04 0.00 0.04 0.00 0.00 34.50 30.02 3krf s PRO 94 CO 0.69 -2.00 0.66 0.00 0.04 0.00 0.00 177.00 176.39 3krf s ALA 95 N 4.55 3.37 0.61 8.56 0.00 -1.21 -5.07 121.76 132.56 3krf s ALA 95 Ca 0.33 0.06 -0.12 0.00 0.00 0.00 0.00 51.96 52.24 3krf s ALA 95 Cb -0.08 -2.90 -0.04 0.00 0.00 0.00 0.00 23.12 20.10 3krf s ALA 95 CO 0.03 -0.10 1.03 -1.50 0.00 0.00 0.00 175.76 175.22 3krf s ILE 96 N 0.80 4.59 0.28 0.00 2.07 -1.26 -5.05 121.20 122.63 3krf s ILE 96 Ca 0.35 0.92 -0.10 0.00 -1.41 0.00 0.00 60.65 60.41 3krf s ILE 96 Cb -0.17 -3.78 -0.07 0.00 0.13 0.00 0.00 42.46 38.56 3krf s ILE 96 CO 0.16 -1.02 0.63 -1.10 -1.91 0.00 0.00 174.94 171.70 3krf s GLN 97 N -4.93 3.82 -0.22 3.50 -1.52 -1.26 -5.08 119.66 113.97 3krf s GLN 97 Ca 0.56 0.36 0.02 0.00 -1.95 0.00 0.00 55.36 54.35 3krf s GLN 97 Cb -0.11 -2.56 0.04 0.00 -0.22 0.00 0.00 33.01 30.16 3krf s GLN 97 CO 0.49 0.21 -0.15 -1.01 -0.25 0.00 0.00 175.29 174.59 3krf s HIS 98 N -1.97 3.04 -1.13 0.91 3.76 -1.26 -4.96 115.29 113.68 3krf s HIS 98 Ca 0.49 -2.01 0.28 0.00 -0.15 0.00 0.00 55.06 53.67 3krf s HIS 98 Cb -0.11 -1.92 1.00 0.00 1.11 0.00 0.00 32.58 32.66 3krf s HIS 98 CO 0.23 -0.85 1.75 1.17 -0.85 0.00 0.00 174.74 176.19 3krf n LYS 99 N 4.52 0.14 -4.18 1.40 4.81 -1.26 -4.86 118.16 118.72 3krf n LYS 99 Ca -0.17 -0.04 -0.13 0.00 -0.87 0.00 0.00 58.31 57.10 3krf n LYS 99 Cb 0.46 -1.50 -0.10 0.00 0.02 0.00 0.00 35.03 33.90 3krf n LYS 99 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 3krf s TYR 100 N -2.89 1.02 0.75 5.64 2.02 -1.26 -5.16 117.35 117.47 3krf s TYR 100 Ca 0.16 -0.76 -0.11 0.00 -0.37 0.00 0.00 57.07 55.99 3krf s TYR 100 Cb 0.19 -0.56 0.04 0.00 -0.40 0.00 0.00 41.96 41.23 3krf s TYR 100 CO 0.57 -0.04 1.08 0.20 -1.57 0.00 0.00 175.55 175.79 3krf s GLY 101 N -2.75 1.65 0.19 0.71 0.00 -1.26 -4.80 107.32 101.06 3krf s GLY 101 Ca 0.09 -0.01 -0.18 0.00 0.00 0.00 0.00 44.72 44.63 3krf s GLY 101 CO -0.02 0.36 1.61 -2.55 0.00 0.00 0.00 173.10 172.51 3krf h PRO 102 N -0.96 -0.10 -0.60 2.90 0.11 -1.99 -1.65 132.00 129.71 3krf h PRO 102 Ca -0.45 0.01 0.12 0.00 0.11 0.00 0.00 66.00 65.78 3krf h PRO 102 Cb 1.24 0.02 -0.10 0.00 0.11 0.00 0.00 31.00 32.28 3krf h PRO 102 CO 0.57 -0.07 0.06 -2.95 -0.21 0.00 0.00 178.00 175.40 3krf h ASN 103 N -0.10 -0.15 -0.17 -2.05 7.08 -1.98 0.38 115.58 118.58 3krf h ASN 103 Ca 0.25 0.13 -0.14 0.00 -3.08 0.00 0.00 56.30 53.46 3krf h ASN 103 Cb 0.49 0.22 -0.01 0.00 -2.08 0.00 0.00 38.32 36.94 3krf h ASN 103 CO -0.62 -0.06 -0.38 0.58 -2.08 0.00 0.00 177.43 174.87 3krf h VAL 104 N 0.17 1.29 -0.41 6.14 2.07 -1.76 -1.25 116.25 122.50 3krf h VAL 104 Ca 0.32 -1.54 -0.07 0.00 0.82 0.00 0.00 66.70 66.22 3krf h VAL 104 Cb 0.50 1.46 -0.01 0.00 -1.52 0.00 0.00 31.29 31.72 3krf h VAL 104 CO -0.47 0.50 -0.02 -0.33 0.02 0.00 0.00 177.57 177.27 3krf h GLU 105 N 0.58 0.74 -0.05 1.57 5.08 -0.60 -0.85 114.58 121.06 3krf h GLU 105 Ca 0.05 -0.25 -0.00 0.00 -1.00 0.00 0.00 59.36 58.16 3krf h GLU 105 Cb 0.91 -0.06 -0.00 0.00 0.50 0.00 0.00 28.75 30.09 3krf h GLU 105 CO 0.08 0.84 0.02 1.25 -1.00 0.00 0.00 179.01 180.20 3krf h LEU 106 N 0.57 0.07 -0.69 1.33 5.85 -0.82 -1.99 115.31 119.64 3krf h LEU 106 Ca 0.11 -0.13 -0.09 0.00 0.84 0.00 0.00 57.88 58.62 3krf h LEU 106 Cb 0.52 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.51 3krf h LEU 106 CO 0.03 0.18 0.07 -0.07 -0.34 0.00 0.00 178.44 178.30 3krf h LEU 107 N -0.04 1.04 -0.75 2.25 3.38 -1.24 -2.80 115.31 117.15 3krf h LEU 107 Ca 0.02 -0.27 0.01 0.00 0.09 0.00 0.00 57.88 57.73 3krf h LEU 107 Cb 0.13 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.56 3krf h LEU 107 CO -0.00 1.06 0.49 0.74 0.09 0.00 0.00 178.44 180.81 3krf h THR 108 N 1.00 1.19 -0.04 0.22 2.02 -1.01 -0.85 112.91 115.44 3krf h THR 108 Ca 0.19 -0.36 -0.02 0.00 0.77 0.00 0.00 66.41 66.98 3krf h THR 108 Cb 0.48 0.10 -0.00 0.00 -1.74 0.00 0.00 68.15 66.99 3krf h THR 108 CO 0.02 0.19 -0.08 1.23 0.37 0.00 0.00 175.52 177.25 3krf h GLY 109 N 1.01 0.06 2.00 2.16 0.00 -1.23 0.20 103.07 107.27 3krf h GLY 109 Ca 0.27 -0.03 -0.09 0.00 0.00 0.00 0.00 47.33 47.48 3krf h GLY 109 CO -0.06 0.03 -0.45 -0.55 0.00 0.00 0.00 176.54 175.51 3krf h ASP 110 N 0.06 0.00 0.98 0.19 3.32 -0.94 -2.91 116.42 117.12 3krf h ASP 110 Ca 0.01 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 56.97 3krf h ASP 110 Cb 0.19 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.72 3krf h ASP 110 CO 0.01 0.45 -1.07 1.23 -1.72 0.00 0.00 179.24 178.14 3krf h GLY 111 N 1.83 0.00 0.58 2.75 0.00 0.12 -3.38 103.07 104.97 3krf h GLY 111 Ca -0.00 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.25 3krf h GLY 111 CO 0.06 0.00 -0.29 -2.22 0.00 0.00 0.00 176.54 174.09 3krf h ILE 112 N 0.00 1.48 0.16 2.60 2.04 -0.65 -2.86 117.51 120.28 3krf h ILE 112 Ca -0.08 -1.82 0.02 0.00 1.00 0.00 0.00 64.86 63.98 3krf h ILE 112 Cb 1.31 2.54 -0.04 0.00 -0.74 0.00 0.00 36.82 39.89 3krf h ILE 112 CO 0.03 0.51 -0.36 0.58 0.00 0.00 0.00 178.15 178.90 3krf h VAL 113 N -0.33 0.25 0.00 1.67 2.07 -1.71 -1.60 116.25 116.60 3krf h VAL 113 Ca -0.03 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.48 3krf h VAL 113 Cb 0.98 0.25 -0.00 0.00 -1.52 0.00 0.00 31.29 31.00 3krf h VAL 113 CO 0.06 0.00 -0.06 1.55 0.02 0.00 0.00 177.57 179.14 3krf h PRO 114 N -0.62 0.00 -0.52 1.57 0.13 -1.73 -2.10 132.00 128.72 3krf h PRO 114 Ca 0.02 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 65.10 3krf h PRO 114 Cb 0.63 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.74 3krf h PRO 114 CO -0.19 0.06 0.12 0.35 -0.23 0.00 0.00 178.00 178.11 3krf h PHE 115 N 0.00 0.83 -0.69 1.56 3.04 -1.05 0.20 116.94 120.81 3krf h PHE 115 Ca -0.00 -0.08 0.02 0.00 3.98 0.00 0.00 57.97 61.89 3krf h PHE 115 Cb 0.25 -0.24 -0.04 0.00 2.56 0.00 0.00 35.95 38.47 3krf h PHE 115 CO 0.00 0.70 0.45 0.78 -2.02 0.00 0.00 178.31 178.22 3krf h GLY 116 N 0.95 0.99 1.25 2.40 0.00 -0.97 0.26 103.07 107.95 3krf h GLY 116 Ca 0.17 -0.34 -0.12 0.00 0.00 0.00 0.00 47.33 47.04 3krf h GLY 116 CO -0.00 0.31 -0.21 0.74 0.00 0.00 0.00 176.54 177.39 3krf h PHE 117 N 0.89 0.98 0.22 5.60 0.04 -1.50 -1.52 116.94 121.64 3krf h PHE 117 Ca 0.27 -0.22 -0.01 0.00 2.80 0.00 0.00 57.97 60.81 3krf h PHE 117 Cb -0.04 -0.23 -0.00 0.00 2.20 0.00 0.00 35.95 37.88 3krf h PHE 117 CO -0.03 0.98 -0.14 1.49 -0.60 0.00 0.00 178.31 180.01 3krf h GLU 118 N 0.75 -0.34 -0.92 1.51 4.81 -0.19 -0.20 114.58 120.02 3krf h GLU 118 Ca 0.10 0.02 0.16 0.00 -0.13 0.00 0.00 59.36 59.52 3krf h GLU 118 Cb 0.74 0.08 -0.10 0.00 0.63 0.00 0.00 28.75 30.10 3krf h GLU 118 CO 0.06 -0.22 0.51 -0.07 -0.73 0.00 0.00 179.01 178.55 3krf h LEU 119 N -0.35 0.64 -0.16 1.64 3.38 -0.26 0.66 115.31 120.86 3krf h LEU 119 Ca -0.02 0.09 -0.03 0.00 0.09 0.00 0.00 57.88 58.02 3krf h LEU 119 Cb 0.29 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 41.02 3krf h LEU 119 CO 0.02 0.25 -0.00 -0.07 0.09 0.00 0.00 178.44 178.72 3krf h LEU 120 N 0.69 0.28 -0.66 1.67 3.38 -0.71 -0.08 115.31 119.88 3krf h LEU 120 Ca 0.51 -0.32 -0.07 0.00 0.09 0.00 0.00 57.88 58.09 3krf h LEU 120 Cb 0.74 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.38 3krf h LEU 120 CO -0.37 0.53 0.15 0.00 0.09 0.00 0.00 178.44 178.84 3krf h ALA 121 N 0.76 0.87 0.00 1.53 0.00 -0.83 -2.13 119.26 119.47 3krf h ALA 121 Ca 0.05 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.71 3krf h ALA 121 Cb 0.39 -0.25 0.00 0.00 0.00 0.00 0.00 17.79 17.93 3krf h ALA 121 CO 0.01 0.60 0.00 0.78 0.00 0.00 0.00 179.25 180.64 3krf h GLY 122 N 0.99 0.00 0.08 0.00 0.00 -0.72 -2.91 103.07 100.52 3krf h GLY 122 Ca 0.21 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.54 3krf h GLY 122 CO 0.00 0.00 -0.00 -1.14 0.00 0.00 0.00 176.54 175.40 3krf n SER 123 N -2.32 0.94 -4.68 0.19 3.41 -0.06 -4.87 113.62 106.24 3krf n SER 123 Ca 0.02 -1.31 -0.42 0.00 -0.26 0.00 0.00 58.87 56.91 3krf n SER 123 Cb 0.26 -0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 64.18 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 -2.01 3.23 -0.31 -3.33 1.01 -1.10 -4.94 120.40 112.94 3krf s VAL 124 Ca 0.41 0.52 -0.16 0.00 0.00 0.00 0.00 61.98 62.75 3krf s VAL 124 Cb 0.21 -3.34 -0.02 0.00 0.00 0.00 0.00 36.38 33.24 3krf s VAL 124 CO 0.35 -0.02 0.43 -0.62 0.00 0.00 0.00 175.10 175.24 3krf s ASP 125 N 2.91 6.27 0.55 3.32 -1.08 -1.26 -4.92 116.67 122.46 3krf s ASP 125 Ca 0.75 0.07 0.33 0.00 -0.52 0.00 0.00 52.55 53.19 3krf s ASP 125 Cb -0.38 -2.23 1.82 0.00 -1.46 0.00 0.00 42.92 40.67 3krf s ASP 125 CO 0.32 -0.33 2.02 1.55 0.52 0.00 0.00 175.17 179.24 3krf h PRO 126 N 8.33 0.00 -0.32 4.34 0.13 -1.99 0.84 132.00 143.33 3krf h PRO 126 Ca -0.30 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.83 3krf h PRO 126 Cb 1.14 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.27 3krf h PRO 126 CO 0.71 0.00 0.00 0.00 -0.23 0.00 0.00 178.00 178.48 3krf n ALA 127 N -1.92 2.46 -4.02 -0.56 0.00 -1.26 -4.72 120.51 110.49 3krf n ALA 127 Ca -0.02 -0.74 -0.32 0.00 0.00 0.00 0.00 53.44 52.36 3krf n ALA 127 Cb 0.14 -0.99 -0.15 0.00 0.00 0.00 0.00 19.45 18.44 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 -1.59 1.89 0.53 0.00 1.81 0.29 -5.01 118.95 116.88 3krf s ARG 128 Ca 0.34 -1.60 0.23 0.00 -1.72 0.00 0.00 55.73 52.98 3krf s ARG 128 Cb 0.19 -3.07 1.47 0.00 -0.45 0.00 0.00 34.95 33.09 3krf s ARG 128 CO 0.26 -0.75 2.15 1.79 -0.68 0.00 0.00 175.30 178.07 3krf h THR 129 N 6.67 0.77 -0.00 0.02 1.35 -1.84 -2.61 112.91 117.27 3krf h THR 129 Ca -0.12 -0.21 0.00 0.00 -0.55 0.00 0.00 66.41 65.53 3krf h THR 129 Cb 1.03 1.12 0.00 0.00 -1.73 0.00 0.00 68.15 68.58 3krf h THR 129 CO 0.50 0.05 -0.28 0.47 -0.25 0.00 0.00 175.52 176.01 3krf n ASP 130 N -4.07 0.78 -0.04 5.36 8.00 -1.26 -4.50 116.55 120.81 3krf n ASP 130 Ca -0.03 -0.64 -0.08 0.00 0.71 0.00 0.00 54.79 54.75 3krf n ASP 130 Cb 0.14 0.11 -0.02 0.00 -0.02 0.00 0.00 41.12 41.33 3krf n ASP 130 CO 0.00 0.00 0.00 0.44 -0.39 0.00 0.00 177.20 177.25 3krf h ASP 131 N 0.78 -0.58 -0.07 -2.24 5.19 -1.79 -3.10 116.42 114.62 3krf h ASP 131 Ca 0.00 0.11 0.02 0.00 -0.62 0.00 0.00 57.03 56.54 3krf h ASP 131 Cb 0.48 0.29 -0.02 0.00 0.18 0.00 0.00 39.33 40.26 3krf h ASP 131 CO 0.00 -0.22 -0.03 -0.65 -3.12 0.00 0.00 179.24 175.22 3krf h PRO 132 N -0.18 -0.02 -0.73 3.56 0.11 -1.80 -1.25 132.00 131.69 3krf h PRO 132 Ca 0.13 0.00 -0.05 0.00 0.11 0.00 0.00 66.00 66.19 3krf h PRO 132 Cb 0.38 0.01 -0.03 0.00 0.11 0.00 0.00 31.00 31.46 3krf h PRO 132 CO -0.33 -0.02 0.24 -0.44 -0.21 0.00 0.00 178.00 177.24 3krf h ASP 133 N -0.02 1.04 -0.07 -2.05 3.32 -1.88 0.27 116.42 117.02 3krf h ASP 133 Ca 0.04 -0.18 -0.21 0.00 0.02 0.00 0.00 57.03 56.69 3krf h ASP 133 Cb 0.08 -0.27 0.01 0.00 0.22 0.00 0.00 39.33 39.37 3krf h ASP 133 CO -0.09 0.95 -0.74 0.03 -1.72 0.00 0.00 179.24 177.68 3krf h ARG 134 N 1.07 0.72 -0.14 3.56 3.08 -1.52 -1.58 114.38 119.58 3krf h ARG 134 Ca 0.24 -0.57 -0.18 0.00 0.07 0.00 0.00 59.98 59.54 3krf h ARG 134 Cb 0.28 0.11 -0.00 0.00 0.08 0.00 0.00 29.97 30.44 3krf h ARG 134 CO -0.01 1.18 -0.66 0.82 -1.07 0.00 0.00 179.97 180.24 3krf h ILE 135 N 0.50 1.33 -0.10 2.04 2.04 -1.02 -1.72 117.51 120.59 3krf h ILE 135 Ca -0.04 -1.96 0.00 0.00 1.00 0.00 0.00 64.86 63.87 3krf h ILE 135 Cb 1.36 1.93 -0.01 0.00 -0.74 0.00 0.00 36.82 39.36 3krf h ILE 135 CO 0.15 0.60 0.05 0.25 0.00 0.00 0.00 178.15 179.20 3krf h LEU 136 N 0.39 0.08 -1.21 1.44 5.85 -0.39 -1.12 115.31 120.36 3krf h LEU 136 Ca -0.02 0.00 0.02 0.00 0.84 0.00 0.00 57.88 58.73 3krf h LEU 136 Cb 1.23 -0.01 -0.04 0.00 0.37 0.00 0.00 40.66 42.20 3krf h LEU 136 CO 0.12 0.06 0.54 -0.09 -0.34 0.00 0.00 178.44 178.73 3krf h ARG 137 N 0.11 1.04 -0.19 1.25 2.43 -1.22 -1.70 114.38 116.09 3krf h ARG 137 Ca 0.04 -0.06 -0.14 0.00 -0.81 0.00 0.00 59.98 59.01 3krf h ARG 137 Cb 0.00 -0.23 -0.01 0.00 -0.42 0.00 0.00 29.97 29.31 3krf h ARG 137 CO -0.02 0.69 -0.46 0.28 -1.51 0.00 0.00 179.97 178.94 3krf h VAL 138 N 1.07 1.31 -0.33 0.20 2.07 -0.69 -0.88 116.25 119.00 3krf h VAL 138 Ca 0.31 -1.66 -0.13 0.00 0.82 0.00 0.00 66.70 66.04 3krf h VAL 138 Cb -0.06 1.67 -0.01 0.00 -1.52 0.00 0.00 31.29 31.37 3krf h VAL 138 CO -0.08 0.51 -0.33 0.40 0.02 0.00 0.00 177.57 178.09 3krf h ILE 139 N 0.40 1.28 -0.36 4.57 2.04 -0.78 -0.10 117.51 124.55 3krf h ILE 139 Ca 0.02 -1.48 -0.03 0.00 1.00 0.00 0.00 64.86 64.38 3krf h ILE 139 Cb 0.96 1.39 -0.02 0.00 -0.74 0.00 0.00 36.82 38.41 3krf h ILE 139 CO 0.08 0.48 0.12 0.40 0.00 0.00 0.00 178.15 179.24 3krf h ILE 140 N 0.61 1.20 -0.18 -0.67 2.04 -0.89 -1.29 117.51 118.33 3krf h ILE 140 Ca 0.06 -0.65 0.03 0.00 1.00 0.00 0.00 64.86 65.30 3krf h ILE 140 Cb 0.86 0.96 -0.03 0.00 -0.74 0.00 0.00 36.82 37.87 3krf h ILE 140 CO 0.07 0.23 -0.02 -0.33 0.00 0.00 0.00 178.15 178.10 3krf h GLU 141 N 0.43 0.03 -0.24 2.37 4.39 -0.78 -1.57 114.58 119.21 3krf h GLU 141 Ca 0.12 -0.00 -0.12 0.00 0.34 0.00 0.00 59.36 59.69 3krf h GLU 141 Cb 0.23 -0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 28.87 3krf h GLU 141 CO -0.01 0.02 -0.33 0.82 -1.16 0.00 0.00 179.01 178.35 3krf h ILE 142 N 0.03 1.31 -0.33 3.13 2.04 -0.98 -1.84 117.51 120.88 3krf h ILE 142 Ca 0.09 -1.53 -0.03 0.00 1.00 0.00 0.00 64.86 64.38 3krf h ILE 142 Cb 0.12 1.72 -0.02 0.00 -0.74 0.00 0.00 36.82 37.90 3krf h ILE 142 CO -0.16 0.48 0.06 0.77 0.00 0.00 0.00 178.15 179.30 3krf h SER 143 N 0.36 0.44 -0.13 1.72 4.64 -1.22 0.42 113.55 119.79 3krf h SER 143 Ca 0.03 -0.06 -0.17 0.00 -0.47 0.00 0.00 61.79 61.11 3krf h SER 143 Cb 0.91 -0.11 0.01 0.00 -0.31 0.00 0.00 62.40 62.90 3krf h SER 143 CO 0.08 0.47 -0.60 0.03 -0.87 0.00 0.00 176.83 175.93 3krf h ARG 144 N 0.47 0.63 -0.11 4.77 3.08 -1.20 -2.12 114.38 119.90 3krf h ARG 144 Ca 0.11 -0.51 -0.13 0.00 0.07 0.00 0.00 59.98 59.52 3krf h ARG 144 Cb 0.22 0.10 -0.01 0.00 0.08 0.00 0.00 29.97 30.36 3krf h ARG 144 CO -0.00 1.13 -0.50 0.00 -1.07 0.00 0.00 179.97 179.53 3krf h ALA 145 N 0.51 0.96 -0.25 0.04 0.00 -1.01 -2.56 119.26 116.94 3krf h ALA 145 Ca -0.04 -0.47 0.00 0.00 0.00 0.00 0.00 54.91 54.40 3krf h ALA 145 Cb 1.24 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.94 3krf h ALA 145 CO 0.12 0.66 0.00 0.41 0.00 0.00 0.00 179.25 180.44 3krf n GLY 146 N 0.04 0.59 0.00 0.00 0.00 0.11 -0.53 105.19 105.40 3krf n GLY 146 Ca -0.02 -0.46 0.00 0.00 0.00 0.00 0.00 46.02 45.55 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 1.17 0.38 0.33 -0.02 0.00 -0.80 -4.35 105.19 101.90 3krf n GLY 147 Ca 0.16 -1.89 0.17 0.00 0.00 0.00 0.00 46.02 44.46 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 0.00 1.61 0.13 -1.87 -2.09 132.00 129.79 3krf h PRO 148 Ca 0.00 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 64.99 3krf h PRO 148 Cb 0.00 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.11 3krf h PRO 148 CO 0.00 0.00 -1.20 0.93 -0.23 0.00 0.00 178.00 177.50 3krf h GLU 149 N 0.00 0.00 0.00 0.86 4.39 -1.93 -3.27 114.58 114.63 3krf h GLU 149 Ca 0.04 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.74 3krf h GLU 149 Cb 0.28 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.93 3krf h GLU 149 CO -0.00 0.29 0.00 0.41 -1.16 0.00 0.00 179.01 178.55 3krf n GLY 150 N 1.34 0.28 0.34 -3.84 0.00 -0.82 -4.71 105.19 97.78 3krf n GLY 150 Ca -0.06 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.06 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 0.73 -0.79 1.61 1.85 -0.67 -0.49 114.93 117.17 3krf h MET 151 Ca 0.00 -0.04 0.04 0.00 -0.61 0.00 0.00 59.70 59.09 3krf h MET 151 Cb 0.00 -0.17 -0.05 0.00 0.43 0.00 0.00 31.60 31.81 3krf h MET 151 CO 0.00 0.49 0.49 0.82 -0.40 0.00 0.00 176.91 178.31 3krf h ILE 152 N 0.76 1.09 -0.87 1.77 1.08 -1.66 0.09 117.51 119.76 3krf h ILE 152 Ca 0.54 -0.32 -0.00 0.00 -0.39 0.00 0.00 64.86 64.68 3krf h ILE 152 Cb 0.78 0.06 -0.04 0.00 -3.07 0.00 0.00 36.82 34.55 3krf h ILE 152 CO -0.36 0.17 0.53 0.28 -0.69 0.00 0.00 178.15 178.08 3krf h SER 153 N 0.95 1.04 -0.41 1.72 0.02 -1.14 0.09 113.55 115.82 3krf h SER 153 Ca 0.32 -0.06 -0.14 0.00 -0.84 0.00 0.00 61.79 61.07 3krf h SER 153 Cb 0.06 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.33 3krf h SER 153 CO -0.13 0.80 -0.30 1.23 -1.14 0.00 0.00 176.83 177.28 3krf h GLY 154 N 1.19 1.01 0.70 -3.77 0.00 -1.11 -1.01 103.07 100.08 3krf h GLY 154 Ca 0.31 -0.98 0.04 0.00 0.00 0.00 0.00 47.33 46.70 3krf h GLY 154 CO -0.06 0.89 0.04 1.41 0.00 0.00 0.00 176.54 178.82 3krf h LEU 155 N 0.75 -0.00 -0.43 3.11 3.38 -0.72 0.16 115.31 121.57 3krf h LEU 155 Ca 0.08 0.04 -0.06 0.00 0.09 0.00 0.00 57.88 58.03 3krf h LEU 155 Cb 0.89 0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.68 3krf h LEU 155 CO 0.08 0.03 0.05 -0.74 0.09 0.00 0.00 178.44 177.95 3krf h HIS 156 N 0.14 0.78 0.00 1.13 2.76 -0.85 -3.03 115.15 116.07 3krf h HIS 156 Ca 0.12 -0.12 -0.09 0.00 -2.20 0.00 0.00 60.37 58.08 3krf h HIS 156 Cb 0.12 -0.21 -0.01 0.00 1.55 0.00 0.00 27.41 28.86 3krf h HIS 156 CO -0.16 0.75 -0.44 0.00 -1.30 0.00 0.00 177.93 176.78 3krf h ARG 157 N 0.57 0.00 -0.99 5.26 2.47 -1.01 -3.10 114.38 117.59 3krf h ARG 157 Ca 0.13 0.00 0.19 0.00 -1.26 0.00 0.00 59.98 59.04 3krf h ARG 157 Cb 0.41 0.00 -0.10 0.00 -1.65 0.00 0.00 29.97 28.63 3krf h ARG 157 CO 0.01 0.44 0.61 1.49 0.56 0.00 0.00 179.97 183.08 3krf h GLU 158 N 0.00 0.67 0.00 0.04 4.81 -0.55 -0.28 114.58 119.27 3krf h GLU 158 Ca -0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.19 3krf h GLU 158 Cb 1.09 -0.15 0.00 0.00 0.63 0.00 0.00 28.75 30.32 3krf h GLU 158 CO 0.06 0.44 0.00 0.39 -0.73 0.00 0.00 179.01 179.17 3krf n GLU 159 N -4.70 0.06 0.00 1.92 1.02 -1.17 -2.30 120.64 115.47 3krf n GLU 159 Ca 0.22 0.42 0.12 0.00 -0.02 0.00 0.00 57.16 57.91 3krf n GLU 159 Cb 0.60 -1.64 0.29 0.00 -0.02 0.00 0.00 31.44 30.67 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 -1.75 0.30 -2.19 3.49 1.02 -0.12 -4.76 120.64 116.64 3krf n GLU 160 Ca 0.01 -0.18 -0.42 0.00 -0.02 0.00 0.00 57.16 56.55 3krf n GLU 160 Cb 0.10 -1.50 -0.03 0.00 -0.02 0.00 0.00 31.44 30.00 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 -2.82 3.78 -0.15 -3.67 1.01 -0.97 -5.01 121.20 113.36 3krf s ILE 161 Ca 0.16 1.05 -0.13 0.00 0.00 0.00 0.00 60.65 61.74 3krf s ILE 161 Cb 0.18 -3.68 -0.05 0.00 0.01 0.00 0.00 42.46 38.92 3krf s ILE 161 CO 0.64 -0.05 0.26 -0.69 0.00 0.00 0.00 174.94 175.09 3krf s VAL 162 N 3.17 5.32 0.25 2.92 1.01 -1.26 -5.01 120.40 126.81 3krf s VAL 162 Ca 0.65 0.47 -0.04 0.00 0.00 0.00 0.00 61.98 63.06 3krf s VAL 162 Cb -0.30 -3.59 0.26 0.00 0.00 0.00 0.00 36.38 32.75 3krf s VAL 162 CO 0.25 0.43 1.66 0.44 0.00 0.00 0.00 175.10 177.88 3krf h ASP 163 N 6.43 -0.10 -0.01 3.32 3.32 -1.99 -2.46 116.42 124.93 3krf h ASP 163 Ca -0.43 0.17 0.00 0.00 0.02 0.00 0.00 57.03 56.79 3krf h ASP 163 Cb 1.17 0.25 0.00 0.00 0.22 0.00 0.00 39.33 40.97 3krf h ASP 163 CO 0.73 -0.10 -0.37 0.61 -1.72 0.00 0.00 179.24 178.39 3krf n GLY 164 N -1.38 -0.05 1.72 2.75 0.00 -1.26 -4.57 105.19 102.40 3krf n GLY 164 Ca 0.15 -0.49 -0.18 0.00 0.00 0.00 0.00 46.02 45.50 3krf n GLY 164 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 3krf n ASN 165 N -0.15 4.40 -3.92 1.61 5.15 -0.93 -5.00 115.26 116.42 3krf n ASN 165 Ca 0.07 -3.78 -0.23 0.00 -0.60 0.00 0.00 54.58 50.04 3krf n ASN 165 Cb 0.36 -0.60 -0.17 0.00 -0.53 0.00 0.00 39.78 38.84 3krf n ASN 165 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 3krf s THR 166 N -4.06 0.80 0.75 -0.44 2.01 -1.20 -4.66 115.64 108.84 3krf s THR 166 Ca 0.51 -0.23 -0.15 0.00 0.31 0.00 0.00 61.69 62.13 3krf s THR 166 Cb 0.43 -0.81 0.01 0.00 0.01 0.00 0.00 72.50 72.15 3krf s THR 166 CO 0.01 0.30 0.90 -1.54 -0.69 0.00 0.00 174.62 173.60 3krf n SER 167 N 4.32 0.11 0.22 3.53 3.41 -1.26 -4.84 113.62 119.11 3krf n SER 167 Ca -0.19 0.62 0.08 0.00 -0.26 0.00 0.00 58.87 59.11 3krf n SER 167 Cb 0.51 -1.38 0.50 0.00 -0.26 0.00 0.00 64.21 63.57 3krf n SER 167 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 175.04 174.81 3krf h LEU 168 N -0.48 0.00 -0.64 1.04 3.38 -1.99 -2.44 115.31 114.17 3krf h LEU 168 Ca -0.47 0.00 -0.10 0.00 0.09 0.00 0.00 57.88 57.40 3krf h LEU 168 Cb 1.33 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.06 3krf h LEU 168 CO 0.45 0.26 -0.07 0.44 0.09 0.00 0.00 178.44 179.62 3krf h ASP 169 N 0.00 0.99 0.01 -0.43 3.32 -2.00 -0.80 116.42 117.51 3krf h ASP 169 Ca -0.00 -0.30 -0.00 0.00 0.02 0.00 0.00 57.03 56.74 3krf h ASP 169 Cb 0.60 -0.27 0.00 0.00 0.22 0.00 0.00 39.33 39.88 3krf h ASP 169 CO 0.03 1.08 -0.01 0.15 -1.72 0.00 0.00 179.24 178.77 3krf h PHE 170 N 0.90 -0.01 -0.44 4.55 3.57 -1.87 -2.19 116.94 121.45 3krf h PHE 170 Ca 0.15 -0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.68 3krf h PHE 170 Cb 0.61 0.00 -0.03 0.00 2.79 0.00 0.00 35.95 39.32 3krf h PHE 170 CO 0.04 0.27 0.23 0.82 -2.23 0.00 0.00 178.31 177.45 3krf h ILE 171 N -0.30 1.00 -1.01 1.41 2.04 -1.24 -0.58 117.51 118.83 3krf h ILE 171 Ca -0.00 -0.16 0.04 0.00 1.00 0.00 0.00 64.86 65.74 3krf h ILE 171 Cb 0.29 0.49 -0.06 0.00 -0.74 0.00 0.00 36.82 36.80 3krf h ILE 171 CO 0.00 0.09 0.66 -0.08 0.00 0.00 0.00 178.15 178.82 3krf h GLU 172 N 0.47 1.24 -0.41 2.37 4.81 -1.11 -0.67 114.58 121.27 3krf h GLU 172 Ca 0.18 -0.07 -0.00 0.00 -0.13 0.00 0.00 59.36 59.34 3krf h GLU 172 Cb 0.07 -0.28 -0.02 0.00 0.63 0.00 0.00 28.75 29.15 3krf h GLU 172 CO -0.11 0.82 0.24 -0.92 -0.73 0.00 0.00 179.01 178.31 3krf h TYR 173 N 1.27 0.55 -0.43 0.92 3.20 -0.48 0.31 116.97 122.31 3krf h TYR 173 Ca 0.40 -0.00 0.02 0.00 3.14 0.00 0.00 58.73 62.29 3krf h TYR 173 Cb 0.00 -0.18 -0.02 0.00 1.54 0.00 0.00 36.73 38.07 3krf h TYR 173 CO -0.00 0.39 0.28 0.28 -1.64 0.00 0.00 178.16 177.48 3krf h VAL 174 N 0.54 1.07 -0.03 1.81 2.07 -0.68 -2.17 116.25 118.86 3krf h VAL 174 Ca 0.15 -0.18 -0.20 0.00 0.82 0.00 0.00 66.70 67.28 3krf h VAL 174 Cb 0.01 0.50 -0.00 0.00 -1.52 0.00 0.00 31.29 30.28 3krf h VAL 174 CO -0.03 0.10 -0.84 0.00 0.02 0.00 0.00 177.57 176.82 3krf h LYS 176 N 0.23 0.36 0.02 0.00 3.64 -0.45 0.67 116.57 121.04 3krf h LYS 176 Ca -0.05 -0.12 -0.06 0.00 -1.27 0.00 0.00 60.65 59.14 3krf h LYS 176 Cb 1.45 -0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 33.24 3krf h LYS 176 CO 0.14 0.58 -0.31 0.87 -2.27 0.00 0.00 179.45 178.47 3krf h LYS 177 N 0.33 0.05 -0.44 1.90 6.56 -1.35 0.21 116.57 123.82 3krf h LYS 177 Ca 0.05 -0.08 -0.14 0.00 -1.06 0.00 0.00 60.65 59.42 3krf h LYS 177 Cb 0.59 0.03 -0.01 0.00 -0.57 0.00 0.00 32.23 32.27 3krf h LYS 177 CO 0.04 1.04 -0.28 -0.22 -2.06 0.00 0.00 179.45 177.97 3krf h LYS 178 N -0.90 0.95 0.00 3.15 3.64 -0.78 -3.02 116.57 119.61 3krf h LYS 178 Ca -0.07 -0.43 -0.04 0.00 -1.27 0.00 0.00 60.65 58.83 3krf h LYS 178 Cb 1.15 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.94 3krf h LYS 178 CO -0.00 1.10 -1.14 0.66 -2.27 0.00 0.00 179.45 177.80 3krf n TYR 179 N -4.09 0.00 -0.18 1.91 4.02 0.02 -4.78 117.16 114.06 3krf n TYR 179 Ca -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 57.90 57.87 3krf n TYR 179 Cb 0.49 -0.09 0.07 0.00 -0.02 0.00 0.00 39.34 39.79 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 -0.05 0.56 0.48 2.72 0.00 -0.63 -1.80 103.07 104.35 3krf h GLY 180 Ca -0.06 0.07 0.09 0.00 0.00 0.00 0.00 47.33 47.43 3krf h GLY 180 CO -0.03 -0.16 0.32 -2.09 0.00 0.00 0.00 176.54 174.57 3krf h GLU 181 N 0.12 0.53 -0.20 4.80 4.57 -0.77 0.04 114.58 123.67 3krf h GLU 181 Ca 0.28 -0.03 -0.08 0.00 -1.18 0.00 0.00 59.36 58.34 3krf h GLU 181 Cb 0.43 -0.12 -0.00 0.00 -0.16 0.00 0.00 28.75 28.90 3krf h GLU 181 CO -0.46 0.35 -0.20 1.98 -1.18 0.00 0.00 179.01 179.51 3krf h MET 182 N 0.55 0.48 -0.55 1.92 4.05 -1.74 -1.44 114.93 118.21 3krf h MET 182 Ca 0.33 -0.26 -0.01 0.00 -0.28 0.00 0.00 59.70 59.49 3krf h MET 182 Cb 0.35 0.01 -0.03 0.00 -0.80 0.00 0.00 31.60 31.13 3krf h MET 182 CO -0.27 0.83 0.32 0.45 0.23 0.00 0.00 176.91 178.47 3krf h HIS 183 N 0.16 0.74 -1.00 1.39 3.86 -0.97 0.36 115.15 119.68 3krf h HIS 183 Ca 0.03 -0.01 0.05 0.00 -1.16 0.00 0.00 60.37 59.28 3krf h HIS 183 Cb 0.74 -0.24 -0.06 0.00 1.06 0.00 0.00 27.41 28.91 3krf h HIS 183 CO 0.08 0.52 0.65 0.00 0.86 0.00 0.00 177.93 180.05 3krf h ALA 184 N 1.15 1.36 -0.06 2.45 0.00 -0.95 -1.00 119.26 122.22 3krf h ALA 184 Ca 0.20 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 3krf h ALA 184 Cb 0.02 -0.33 -0.00 0.00 0.00 0.00 0.00 17.79 17.47 3krf h ALA 184 CO -0.03 0.49 0.01 0.00 0.00 0.00 0.00 179.25 179.72 3krf h GLY 186 N -0.15 0.46 1.16 0.00 0.00 0.45 0.64 103.07 105.64 3krf h GLY 186 Ca 0.02 -0.03 -0.12 0.00 0.00 0.00 0.00 47.33 47.19 3krf h GLY 186 CO 0.00 -0.02 -0.19 0.00 0.00 0.00 0.00 176.54 176.33 3krf h ALA 187 N 1.28 0.75 -0.32 3.60 0.00 -1.13 -1.38 119.26 122.06 3krf h ALA 187 Ca 0.18 -0.38 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 3krf h ALA 187 Cb 0.20 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 3krf h ALA 187 CO -0.23 0.67 0.15 0.00 0.00 0.00 0.00 179.25 179.84 3krf h ALA 188 N 0.93 0.41 -0.48 0.00 0.00 -0.79 -0.78 119.26 118.55 3krf h ALA 188 Ca 0.11 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.89 3krf h ALA 188 Cb 0.76 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.40 3krf h ALA 188 CO 0.06 -0.03 0.17 0.00 0.00 0.00 0.00 179.25 179.45 3krf h GLY 190 N 0.64 1.30 1.21 0.00 0.00 -1.09 0.16 103.07 105.28 3krf h GLY 190 Ca 0.16 -0.34 -0.19 0.00 0.00 0.00 0.00 47.33 46.96 3krf h GLY 190 CO -0.01 0.16 -0.60 0.00 0.00 0.00 0.00 176.54 176.09 3krf h ALA 191 N 1.45 0.46 0.54 3.60 0.00 -0.70 -2.16 119.26 122.44 3krf h ALA 191 Ca 0.40 -0.54 -0.03 0.00 0.00 0.00 0.00 54.91 54.75 3krf h ALA 191 Cb 0.32 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.05 3krf h ALA 191 CO -0.23 0.69 -0.26 0.82 0.00 0.00 0.00 179.25 180.26 3krf h ILE 192 N 0.61 0.46 0.00 0.00 2.04 -0.55 -2.05 117.51 118.02 3krf h ILE 192 Ca -0.00 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.85 3krf h ILE 192 Cb 1.21 0.46 -0.00 0.00 -0.74 0.00 0.00 36.82 37.75 3krf h ILE 192 CO 0.13 0.00 -0.02 -0.07 0.00 0.00 0.00 178.15 178.19 3krf h LEU 193 N -0.73 0.00 0.00 1.44 3.38 -0.75 -2.13 115.31 116.52 3krf h LEU 193 Ca -0.07 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.90 3krf h LEU 193 Cb 0.56 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.31 3krf h LEU 193 CO 0.12 0.02 -0.24 0.61 0.09 0.00 0.00 178.44 179.04 3krf n GLY 194 N -0.93 -1.39 0.00 0.83 0.00 -0.82 -4.90 105.19 97.98 3krf n GLY 194 Ca -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 46.02 45.78 3krf n GLY 194 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3krf n GLY 195 N 1.49 0.34 3.64 -0.02 0.00 -0.80 -3.91 105.19 105.93 3krf n GLY 195 Ca 0.06 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.74 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 -1.98 -0.18 -1.94 4.61 0.00 -0.81 -5.02 120.51 115.18 3krf n ALA 196 Ca 0.00 -0.26 -0.30 0.00 0.00 0.00 0.00 53.44 52.89 3krf n ALA 196 Cb 0.00 -2.17 0.03 0.00 0.00 0.00 0.00 19.45 17.31 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 -1.95 3.06 0.28 0.00 0.00 -1.26 -4.81 121.76 117.09 3krf s ALA 197 Ca 0.73 -0.32 0.03 0.00 0.00 0.00 0.00 51.96 52.40 3krf s ALA 197 Cb -0.32 -2.95 0.68 0.00 0.00 0.00 0.00 23.12 20.54 3krf s ALA 197 CO 0.51 -0.88 1.72 0.93 0.00 0.00 0.00 175.76 178.04 3krf h GLU 198 N -0.40 0.49 -0.05 0.00 4.39 -2.00 -0.65 114.58 116.36 3krf h GLU 198 Ca -0.45 -0.03 0.03 0.00 0.34 0.00 0.00 59.36 59.26 3krf h GLU 198 Cb 1.23 -0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 29.73 3krf h GLU 198 CO 0.63 0.33 -0.19 1.49 -1.16 0.00 0.00 179.01 180.10 3krf h GLU 199 N 0.51 -0.28 -0.67 2.33 4.81 -2.00 -1.76 114.58 117.51 3krf h GLU 199 Ca 0.54 0.02 -0.05 0.00 -0.13 0.00 0.00 59.36 59.74 3krf h GLU 199 Cb 0.94 0.06 -0.03 0.00 0.63 0.00 0.00 28.75 30.35 3krf h GLU 199 CO -0.46 -0.18 0.23 0.93 -0.73 0.00 0.00 179.01 178.79 3krf h GLU 200 N -0.29 1.01 -0.12 1.92 5.08 -1.51 -2.59 114.58 118.08 3krf h GLU 200 Ca 0.07 -0.19 -0.00 0.00 -1.00 0.00 0.00 59.36 58.24 3krf h GLU 200 Cb 0.39 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.47 3krf h GLU 200 CO -0.21 0.85 0.07 0.82 -1.00 0.00 0.00 179.01 179.54 3krf h ILE 201 N 0.98 1.08 -0.36 3.13 2.04 -1.03 -0.47 117.51 122.87 3krf h ILE 201 Ca 0.22 -0.21 -0.01 0.00 1.00 0.00 0.00 64.86 65.87 3krf h ILE 201 Cb 0.25 1.00 -0.02 0.00 -0.74 0.00 0.00 36.82 37.31 3krf h ILE 201 CO -0.01 0.07 0.19 -0.61 0.00 0.00 0.00 178.15 177.79 3krf h GLN 202 N 0.11 0.50 -0.15 2.37 5.75 -1.27 0.52 115.11 122.94 3krf h GLN 202 Ca 0.04 -0.06 0.01 0.00 -0.15 0.00 0.00 58.65 58.49 3krf h GLN 202 Cb 0.05 -0.10 -0.01 0.00 1.07 0.00 0.00 27.48 28.49 3krf h GLN 202 CO -0.01 0.42 0.05 0.87 -2.65 0.00 0.00 178.83 177.52 3krf h LYS 203 N 0.45 0.12 -0.74 1.69 1.57 -1.36 0.18 116.57 118.48 3krf h LYS 203 Ca 0.12 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.89 3krf h LYS 203 Cb 0.07 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.32 3krf h LYS 203 CO -0.02 0.08 0.44 -0.07 -0.57 0.00 0.00 179.45 179.31 3krf h LEU 204 N 0.13 0.89 -0.45 2.94 3.38 -0.79 -1.53 115.31 119.89 3krf h LEU 204 Ca 0.06 -0.07 0.03 0.00 0.09 0.00 0.00 57.88 57.99 3krf h LEU 204 Cb 0.03 -0.23 -0.03 0.00 0.09 0.00 0.00 40.66 40.52 3krf h LEU 204 CO -0.06 0.70 0.24 -0.09 0.09 0.00 0.00 178.44 179.32 3krf h ARG 205 N 1.01 0.46 -0.42 1.13 2.43 0.54 -0.87 114.38 118.66 3krf h ARG 205 Ca 0.26 -0.03 0.02 0.00 -0.81 0.00 0.00 59.98 59.42 3krf h ARG 205 Cb -0.02 -0.10 -0.03 0.00 -0.42 0.00 0.00 29.97 29.40 3krf h ARG 205 CO -0.05 0.31 0.25 -0.91 -1.51 0.00 0.00 179.97 178.06 3krf h ASN 206 N 0.48 0.41 -0.16 -3.80 2.35 -0.34 0.13 115.58 114.65 3krf h ASN 206 Ca 0.19 0.00 0.01 0.00 -0.55 0.00 0.00 56.30 55.95 3krf h ASN 206 Cb 0.07 -0.08 -0.01 0.00 0.05 0.00 0.00 38.32 38.34 3krf h ASN 206 CO -0.11 0.29 0.09 0.15 -1.65 0.00 0.00 177.43 176.20 3krf h PHE 207 N 0.51 0.16 -0.62 1.19 3.57 -0.95 -1.24 116.94 119.56 3krf h PHE 207 Ca 0.17 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.67 3krf h PHE 207 Cb 0.00 -0.05 -0.03 0.00 2.79 0.00 0.00 35.95 38.67 3krf h PHE 207 CO -0.07 0.10 0.37 0.78 -2.23 0.00 0.00 178.31 177.26 3krf h GLY 208 N 0.18 0.90 0.45 2.40 0.00 -0.76 0.19 103.07 106.44 3krf h GLY 208 Ca 0.06 -0.38 0.06 0.00 0.00 0.00 0.00 47.33 47.08 3krf h GLY 208 CO -0.04 0.37 -0.01 -2.00 0.00 0.00 0.00 176.54 174.86 3krf h LEU 209 N 0.84 -0.16 -0.86 3.11 5.85 -0.25 -0.94 115.31 122.91 3krf h LEU 209 Ca 0.22 0.08 -0.09 0.00 0.84 0.00 0.00 57.88 58.93 3krf h LEU 209 Cb -0.02 0.15 -0.02 0.00 0.37 0.00 0.00 40.66 41.14 3krf h LEU 209 CO -0.04 -0.04 -0.12 1.88 -0.34 0.00 0.00 178.44 179.77 3krf h TYR 210 N 0.08 0.79 -0.27 1.25 -1.99 -0.70 -2.76 116.97 113.37 3krf h TYR 210 Ca 0.16 -0.14 -0.00 0.00 2.00 0.00 0.00 58.73 60.75 3krf h TYR 210 Cb 0.23 -0.20 -0.01 0.00 2.00 0.00 0.00 36.73 38.74 3krf h TYR 210 CO -0.25 0.80 0.16 0.37 -0.00 0.00 0.00 178.16 179.25 3krf h GLN 211 N 0.65 0.37 -0.46 4.88 5.75 -0.13 -2.17 115.11 124.01 3krf h GLN 211 Ca 0.11 -0.04 -0.14 0.00 -0.15 0.00 0.00 58.65 58.44 3krf h GLN 211 Cb 0.58 -0.08 -0.01 0.00 1.07 0.00 0.00 27.48 29.04 3krf h GLN 211 CO 0.04 0.30 -0.25 0.78 -2.65 0.00 0.00 178.83 177.05 3krf h GLY 212 N 0.34 1.06 0.99 2.39 0.00 -1.16 0.31 103.07 107.01 3krf h GLY 212 Ca 0.10 -0.96 0.00 0.00 0.00 0.00 0.00 47.33 46.46 3krf h GLY 212 CO -0.02 0.88 0.30 -0.84 0.00 0.00 0.00 176.54 176.86 3krf h THR 213 N 0.83 1.14 -0.16 4.70 2.02 -1.45 0.31 112.91 120.30 3krf h THR 213 Ca 0.10 -0.30 -0.00 0.00 0.77 0.00 0.00 66.41 66.98 3krf h THR 213 Cb 0.83 0.47 -0.01 0.00 -1.74 0.00 0.00 68.15 67.70 3krf h THR 213 CO 0.07 0.14 0.09 0.25 0.37 0.00 0.00 175.52 176.44 3krf h LEU 214 N 0.65 0.20 -0.68 2.58 5.85 -1.26 0.14 115.31 122.79 3krf h LEU 214 Ca 0.18 -0.09 -0.14 0.00 0.84 0.00 0.00 57.88 58.67 3krf h LEU 214 Cb -0.03 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 40.94 3krf h LEU 214 CO -0.03 0.23 -0.53 -0.09 -0.34 0.00 0.00 178.44 177.67 3krf h ARG 215 N 0.16 0.34 0.00 1.25 9.65 0.03 -2.78 114.38 123.03 3krf h ARG 215 Ca 0.06 -0.21 -0.12 0.00 -1.10 0.00 0.00 59.98 58.61 3krf h ARG 215 Cb 0.07 0.02 -0.02 0.00 -1.39 0.00 0.00 29.97 28.66 3krf h ARG 215 CO -0.01 0.79 -0.56 0.78 2.80 0.00 0.00 179.97 183.78 3krf h GLY 216 N 1.29 0.00 2.00 2.80 0.00 -0.19 -2.30 103.07 106.67 3krf h GLY 216 Ca 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.34 3krf h GLY 216 CO 0.09 0.00 0.00 -0.13 0.00 0.00 0.00 176.54 176.50 3krf n MET 217 N -3.58 0.18 -0.00 4.80 0.00 0.48 -2.02 117.12 116.98 3krf n MET 217 Ca -0.00 0.44 -0.21 0.00 -0.00 0.00 0.00 57.70 57.92 3krf n MET 217 Cb 0.62 -1.86 -0.14 0.00 0.00 0.00 0.00 33.22 31.84 3krf n MET 217 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 175.97 174.64 3krf n MET 218 N -2.21 0.75 -0.29 2.12 2.00 -0.89 -2.45 117.12 116.16 3krf n MET 218 Ca 0.02 0.26 0.22 0.00 0.00 0.00 0.00 57.70 58.19 3krf n MET 218 Cb 0.21 -1.70 0.52 0.00 0.00 0.00 0.00 33.22 32.25 3krf n MET 218 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 175.97 176.90 3krf h GLU 219 N 0.06 0.38 0.14 0.03 4.39 -1.22 -0.35 114.58 118.01 3krf h GLU 219 Ca -0.43 -0.02 -0.30 0.00 0.34 0.00 0.00 59.36 58.94 3krf h GLU 219 Cb 2.02 -0.08 0.03 0.00 -0.10 0.00 0.00 28.75 30.62 3krf h GLU 219 CO 0.08 0.25 -1.29 0.52 -1.16 0.00 0.00 179.01 177.41 3krf h MET 220 N 0.39 0.59 -1.03 2.33 2.86 -1.47 -3.31 114.93 115.29 3krf h MET 220 Ca 0.54 -0.83 0.28 0.00 -2.06 0.00 0.00 59.70 57.64 3krf h MET 220 Cb 1.40 0.28 -0.06 0.00 0.06 0.00 0.00 31.60 33.29 3krf h MET 220 CO -0.23 1.38 0.72 0.87 1.06 0.00 0.00 176.91 180.70 3krf h LYS 221 N 0.24 0.12 0.13 1.72 1.57 -0.72 0.62 116.57 120.25 3krf h LYS 221 Ca -0.20 -0.01 0.02 0.00 -1.87 0.00 0.00 60.65 58.59 3krf h LYS 221 Cb 1.96 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 34.20 3krf h LYS 221 CO 0.24 0.08 -0.38 -0.91 -0.57 0.00 0.00 179.45 177.92 3krf h ASN 222 N 0.12 -1.09 0.00 0.86 2.35 -1.62 -3.37 115.58 112.83 3krf h ASN 222 Ca 0.51 0.12 0.00 0.00 -0.55 0.00 0.00 56.30 56.39 3krf h ASN 222 Cb 1.81 0.41 0.00 0.00 0.05 0.00 0.00 38.32 40.59 3krf h ASN 222 CO -0.08 -0.46 0.00 -0.24 -1.65 0.00 0.00 177.43 175.00 3krf n SER 223 N -5.45 0.00 -4.61 5.81 2.88 0.21 -4.76 113.62 107.71 3krf n SER 223 Ca -0.07 0.00 -0.43 0.00 -1.33 0.00 0.00 58.87 57.04 3krf n SER 223 Cb 0.36 0.00 -0.03 0.00 -0.75 0.00 0.00 64.21 63.79 3krf n SER 223 CO 0.00 0.00 0.00 -1.38 -1.23 0.00 0.00 175.04 172.43 3krf s HIS 224 N 0.00 2.04 -0.32 0.66 0.00 -1.09 -4.98 115.29 111.59 3krf s HIS 224 Ca 0.00 0.60 -0.17 0.00 -3.00 0.00 0.00 55.06 52.49 3krf s HIS 224 Cb 0.00 -4.10 -0.01 0.00 -4.00 0.00 0.00 32.58 24.47 3krf s HIS 224 CO 0.00 -2.78 0.44 -1.14 -1.00 0.00 0.00 174.74 170.27 3krf s GLN 225 N 5.12 3.72 0.00 -0.38 0.74 -1.26 -4.29 119.66 123.31 3krf s GLN 225 Ca 0.73 -0.16 0.00 0.00 0.05 0.00 0.00 55.36 55.98 3krf s GLN 225 Cb -0.22 -3.76 0.00 0.00 1.10 0.00 0.00 33.01 30.13 3krf s GLN 225 CO 0.32 -0.51 0.18 -0.11 -0.55 0.00 0.00 175.29 174.61 3krf n LEU 226 N 5.54 0.00 -2.82 3.68 7.94 -1.26 -5.05 117.00 125.03 3krf n LEU 226 Ca -0.07 -0.49 0.00 0.00 -1.11 0.00 0.00 56.01 54.34 3krf n LEU 226 Cb 0.49 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.44 3krf n LEU 226 CO 0.42 0.64 0.40 2.30 -1.11 0.00 0.00 177.39 180.03 3krf n ILE 227 N 0.00 0.00 -1.34 1.96 -5.35 -1.26 -4.90 119.36 108.47 3krf n ILE 227 Ca 0.00 0.00 -0.38 0.00 -0.27 0.00 0.00 62.75 62.10 3krf n ILE 227 Cb 0.31 -0.94 0.03 0.00 -1.74 0.00 0.00 39.64 37.31 3krf n ILE 227 CO 0.00 0.00 0.00 0.47 -1.76 0.00 0.00 176.55 175.26 3krf n ASP 228 N 2.87 -2.23 -0.93 7.28 9.92 -1.26 -4.87 116.55 127.32 3krf n ASP 228 Ca 0.00 0.66 0.09 0.00 -0.53 0.00 0.00 54.79 55.01 3krf n ASP 228 Cb 0.00 -1.04 0.19 0.00 -0.64 0.00 0.00 41.12 39.62 3krf n ASP 228 CO 0.00 0.00 0.00 -0.62 0.13 0.00 0.00 177.20 176.71 3krf n GLU 229 N 0.52 2.32 0.19 -1.24 -0.58 -1.26 -4.23 120.64 116.37 3krf n GLU 229 Ca 0.09 -2.10 0.12 0.00 -0.42 0.00 0.00 57.16 54.85 3krf n GLU 229 Cb 0.48 -1.41 0.14 0.00 -0.57 0.00 0.00 31.44 30.08 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 3.42 0.00 0.20 1.62 2.35 -1.99 -3.06 115.58 118.13 3krf h ASN 230 Ca 0.00 -0.00 -0.35 0.00 -0.55 0.00 0.00 56.30 55.40 3krf h ASN 230 Cb 0.84 0.00 -0.04 0.00 0.05 0.00 0.00 38.32 39.17 3krf h ASN 230 CO 0.00 0.00 -2.01 -0.38 -1.65 0.00 0.00 177.43 173.39 3krf n ILE 231 N -2.96 1.67 -0.18 2.81 2.08 -1.26 -2.85 119.36 118.67 3krf n ILE 231 Ca 0.03 -0.70 -0.03 0.00 0.56 0.00 0.00 62.75 62.61 3krf n ILE 231 Cb 0.53 -1.41 0.07 0.00 -0.75 0.00 0.00 39.64 38.08 3krf n ILE 231 CO 0.00 0.00 0.00 0.40 0.56 0.00 0.00 176.55 177.51 3krf h ILE 232 N 0.04 0.92 0.00 1.39 2.04 -1.74 -1.40 117.51 118.76 3krf h ILE 232 Ca -0.42 -0.18 -0.19 0.00 1.00 0.00 0.00 64.86 65.08 3krf h ILE 232 Cb 2.03 0.36 -0.03 0.00 -0.74 0.00 0.00 36.82 38.44 3krf h ILE 232 CO 0.06 0.09 -0.93 1.23 0.00 0.00 0.00 178.15 178.60 3krf h GLY 233 N 0.51 0.00 1.23 5.37 0.00 -1.70 -2.24 103.07 106.23 3krf h GLY 233 Ca 0.25 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.52 3krf h GLY 233 CO -0.19 0.00 0.10 1.70 0.00 0.00 0.00 176.54 178.15 3krf h LYS 234 N 0.00 0.95 0.17 4.80 3.64 -1.31 -0.98 116.57 123.85 3krf h LYS 234 Ca -0.03 -0.23 -0.01 0.00 -1.27 0.00 0.00 60.65 59.11 3krf h LYS 234 Cb 1.68 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 33.38 3krf h LYS 234 CO 0.11 0.88 -0.08 -0.07 -2.27 0.00 0.00 179.45 178.01 3krf h LEU 235 N 0.90 -0.19 -1.94 5.20 3.38 -1.31 -2.46 115.31 118.90 3krf h LEU 235 Ca 0.19 -0.28 0.02 0.00 0.09 0.00 0.00 57.88 57.90 3krf h LEU 235 Cb 0.39 0.05 -0.01 0.00 0.09 0.00 0.00 40.66 41.18 3krf h LEU 235 CO 0.01 0.37 0.10 0.07 0.09 0.00 0.00 178.44 179.07 3krf h LYS 236 N -0.95 0.08 0.85 1.13 2.10 -1.47 0.54 116.57 118.85 3krf h LYS 236 Ca -0.02 -0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.58 3krf h LYS 236 Cb 0.46 -0.02 0.01 0.00 -0.90 0.00 0.00 32.23 31.79 3krf h LYS 236 CO 0.04 0.05 -0.41 1.49 -2.00 0.00 0.00 179.45 178.62 3krf h GLU 237 N 0.08 -1.10 -0.45 0.07 4.81 -1.23 0.48 114.58 117.24 3krf h GLU 237 Ca 0.06 0.08 0.12 0.00 -0.13 0.00 0.00 59.36 59.48 3krf h GLU 237 Cb 0.14 0.25 -0.02 0.00 0.63 0.00 0.00 28.75 29.75 3krf h GLU 237 CO -0.01 -0.73 0.32 -0.07 -0.73 0.00 0.00 179.01 177.79 3krf h LEU 238 N -1.18 0.07 0.02 1.64 3.38 -0.67 -1.31 115.31 117.27 3krf h LEU 238 Ca -0.12 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.85 3krf h LEU 238 Cb 0.88 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.62 3krf h LEU 238 CO 0.19 0.04 -0.01 0.00 0.09 0.00 0.00 178.44 178.75 3krf h ALA 239 N 1.78 -0.39 0.00 1.53 0.00 0.52 -3.17 119.26 119.53 3krf h ALA 239 Ca 0.21 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.11 3krf h ALA 239 Cb 0.74 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.55 3krf h ALA 239 CO -0.02 -0.39 0.28 -0.07 0.00 0.00 0.00 179.25 179.06 3krf h LEU 240 N -0.07 0.00 0.00 0.00 3.38 -0.00 0.79 115.31 119.40 3krf h LEU 240 Ca -0.00 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 57.86 3krf h LEU 240 Cb 0.03 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.76 3krf h LEU 240 CO 0.01 0.00 -0.87 -0.33 0.09 0.00 0.00 178.44 177.34 3krf h GLU 241 N 0.00 0.00 0.00 1.13 5.08 -1.30 -3.27 114.58 116.22 3krf h GLU 241 Ca 0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.32 3krf h GLU 241 Cb 0.56 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.80 3krf h GLU 241 CO 0.00 0.34 -0.18 0.93 -1.00 0.00 0.00 179.01 179.09 3krf h GLU 242 N 0.00 0.00 0.00 2.33 4.39 0.64 -2.52 114.58 119.42 3krf h GLU 242 Ca -0.06 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.56 3krf h GLU 242 Cb 1.39 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 30.03 3krf h GLU 242 CO 0.05 0.18 -0.36 -0.07 -1.16 0.00 0.00 179.01 177.65 3krf h LEU 243 N 0.00 0.00 -9.13 1.33 3.38 -1.60 -3.45 115.31 105.84 3krf h LEU 243 Ca -0.00 0.00 -0.75 0.00 0.09 0.00 0.00 57.88 57.21 3krf h LEU 243 Cb 0.76 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.52 3krf h LEU 243 CO 0.02 0.36 0.84 0.61 0.09 0.00 0.00 178.44 180.36 3krf n GLY 244 N 0.01 0.74 0.00 0.83 0.00 -0.95 0.13 105.19 105.94 3krf n GLY 244 Ca -0.01 0.92 0.00 0.00 0.00 0.00 0.00 46.02 46.94 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 4.03 1.05 3.36 -0.02 0.00 -1.26 -5.05 105.19 107.30 3krf n GLY 245 Ca 0.26 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.94 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 -1.32 2.95 0.04 1.61 0.08 0.35 -5.12 117.98 116.56 3krf s PHE 246 Ca 0.00 -0.74 0.00 0.00 0.12 0.00 0.00 56.93 56.32 3krf s PHE 246 Cb 0.00 -2.03 -0.03 0.00 -0.57 0.00 0.00 43.02 40.39 3krf s PHE 246 CO 0.00 -0.38 -0.04 -1.01 -0.10 0.00 0.00 175.22 173.69 3krf s HIS 247 N 1.05 0.43 -1.10 0.36 3.76 -1.26 -4.73 115.29 113.79 3krf s HIS 247 Ca 0.01 -0.67 0.00 0.00 -0.15 0.00 0.00 55.06 54.24 3krf s HIS 247 Cb -0.15 -0.29 0.00 0.00 1.11 0.00 0.00 32.58 33.25 3krf s HIS 247 CO -0.00 -0.21 0.00 0.41 -0.85 0.00 0.00 174.74 174.09 3krf n GLY 248 N 1.13 0.49 0.00 -2.22 0.00 -1.26 -4.65 105.19 98.68 3krf n GLY 248 Ca -0.21 -1.43 0.00 0.00 0.00 0.00 0.00 46.02 44.38 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 0.00 0.00 -0.15 1.61 0.00 -1.26 -3.54 118.16 114.81 3krf n LYS 249 Ca 0.00 0.22 -0.05 0.00 0.00 0.00 0.00 58.31 58.47 3krf n LYS 249 Cb 0.00 -0.70 0.04 0.00 0.00 0.00 0.00 35.03 34.37 3krf n LYS 249 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 177.40 176.43 3krf h ASN 250 N 0.00 0.36 0.00 3.14 -0.00 -1.93 15.61 115.58 132.77 3krf h ASN 250 Ca 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 56.30 56.32 3krf h ASN 250 Cb 0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 38.32 38.27 3krf h ASN 250 CO 0.00 0.26 0.00 0.00 -0.00 0.00 0.00 177.43 177.69 3krf n ALA 251 N -2.31 1.55 -2.00 1.57 0.00 -1.26 -0.43 120.51 117.63 3krf n ALA 251 Ca 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 53.44 53.46 3krf n ALA 251 Cb 0.11 -1.02 -0.00 0.00 0.00 0.00 0.00 19.45 18.54 3krf n ALA 251 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 3krf n GLU 252 N -0.97 0.00 -0.04 0.00 1.02 0.88 -4.30 120.64 117.23 3krf n GLU 252 Ca 0.01 -0.16 -0.00 0.00 -0.02 0.00 0.00 57.16 56.98 3krf n GLU 252 Cb 0.00 -0.02 -0.12 0.00 -0.02 0.00 0.00 31.44 31.28 3krf n GLU 252 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 3krf n LEU 253 N 0.00 0.00 0.03 -4.62 7.94 4.80 -3.73 117.00 121.42 3krf n LEU 253 Ca -0.01 0.00 0.07 0.00 -1.11 0.00 0.00 56.01 54.96 3krf n LEU 253 Cb 0.53 0.20 0.49 0.00 0.53 0.00 0.00 43.42 45.18 3krf n LEU 253 CO -0.01 0.20 1.15 0.24 -1.11 0.00 0.00 177.39 177.86 3krf h MET 254 N 0.00 0.38 -3.20 1.96 2.86 -1.45 -0.99 114.93 114.49 3krf h MET 254 Ca -0.22 -0.02 -0.67 0.00 -2.06 0.00 0.00 59.70 56.72 3krf h MET 254 Cb 1.37 -0.09 0.02 0.00 0.06 0.00 0.00 31.60 32.96 3krf h MET 254 CO 0.01 0.25 3.71 0.43 1.06 0.00 0.00 176.91 182.37 3krf n SER 255 N -4.48 7.78 0.00 1.22 7.64 -1.24 -3.08 113.62 121.46 3krf n SER 255 Ca 0.04 -2.62 0.00 0.00 1.01 0.00 0.00 58.87 57.30 3krf n SER 255 Cb 0.17 -1.57 0.00 0.00 -1.01 0.00 0.00 64.21 61.79 3krf n SER 255 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 3krf n SER 256 N 4.08 0.51 0.01 6.43 7.64 -0.37 -4.78 113.62 127.13 3krf n SER 256 Ca 0.73 0.00 -0.06 0.00 1.01 0.00 0.00 58.87 60.55 3krf n SER 256 Cb 0.26 0.06 -0.12 0.00 -1.01 0.00 0.00 64.21 63.41 3krf n SER 256 CO 0.00 0.00 0.00 0.25 -3.01 0.00 0.00 175.04 172.28 3krf h LEU 257 N 0.00 0.00 -3.60 -3.43 5.85 -1.74 -3.33 115.31 109.05 3krf h LEU 257 Ca 0.00 0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.69 3krf h LEU 257 Cb 0.08 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.09 3krf h LEU 257 CO 0.00 0.87 -0.02 1.33 -0.34 0.00 0.00 178.44 180.28 3krf n VAL 258 N -3.04 1.47 -0.13 1.05 0.24 -1.26 -5.06 118.33 111.60 3krf n VAL 258 Ca -0.13 -0.49 0.00 0.00 -2.04 0.00 0.00 64.34 61.68 3krf n VAL 258 Cb 0.98 -1.45 0.00 0.00 -1.47 0.00 0.00 33.84 31.89 3krf n VAL 258 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69