#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2spm s VAL 1 N 0.00 0.09 0.23 3.17 1.01 -1.26 -5.08 120.40 118.57 2spm s VAL 1 Ca 0.00 0.11 -0.10 0.00 0.00 0.00 0.00 61.98 61.99 2spm s VAL 1 Cb 0.00 -0.19 -0.07 0.00 0.00 0.00 0.00 36.38 36.12 2spm s VAL 1 CO 0.00 0.11 0.56 -0.76 0.00 0.00 0.00 175.10 175.01 2spm s LEU 2 N 0.90 4.17 0.71 3.92 1.02 -1.26 -5.08 118.68 123.07 2spm s LEU 2 Ca -0.08 0.96 -0.11 0.00 0.02 0.00 0.00 54.13 54.91 2spm s LEU 2 Cb -0.12 -3.68 0.02 0.00 0.02 0.00 0.00 46.19 42.43 2spm s LEU 2 CO -0.02 -0.07 1.09 -0.94 0.02 0.00 0.00 176.35 176.43 2spm s SER 3 N -2.30 5.39 0.28 2.29 1.04 -1.26 -4.89 113.70 114.25 2spm s SER 3 Ca 0.47 1.19 -0.03 0.00 0.48 0.00 0.00 55.95 58.06 2spm s SER 3 Cb -0.11 -2.00 0.37 0.00 0.10 0.00 0.00 66.02 64.37 2spm s SER 3 CO 0.21 -1.38 1.90 -0.08 0.98 0.00 0.00 173.24 174.87 2spm h GLU 4 N -0.68 1.07 -0.43 4.02 4.57 -1.98 -1.35 114.58 119.80 2spm h GLU 4 Ca -0.45 -0.12 -0.02 0.00 -1.18 0.00 0.00 59.36 57.59 2spm h GLU 4 Cb 1.25 -0.21 -0.02 0.00 -0.16 0.00 0.00 28.75 29.60 2spm h GLU 4 CO 0.63 0.78 0.17 0.78 -1.18 0.00 0.00 179.01 180.19 2spm h GLY 5 N 1.11 0.65 0.74 1.92 0.00 -1.99 0.32 103.07 105.82 2spm h GLY 5 Ca 0.27 -0.31 -0.06 0.00 0.00 0.00 0.00 47.33 47.24 2spm h GLY 5 CO -0.04 0.29 -0.13 0.83 0.00 0.00 0.00 176.54 177.49 2spm h GLU 6 N 0.60 0.34 -0.60 4.80 5.08 -1.75 -2.38 114.58 120.68 2spm h GLU 6 Ca 0.15 -0.17 0.04 0.00 -1.00 0.00 0.00 59.36 58.37 2spm h GLU 6 Cb 0.12 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.33 2spm h GLU 6 CO -0.02 0.72 0.35 -1.49 -1.00 0.00 0.00 179.01 177.57 2spm h TRP 7 N -0.03 0.65 -0.83 4.33 4.06 -0.65 -1.91 115.95 121.58 2spm h TRP 7 Ca 0.03 0.02 0.06 0.00 2.06 0.00 0.00 58.89 61.06 2spm h TRP 7 Cb 0.64 -0.21 -0.06 0.00 -1.00 0.00 0.00 29.16 28.54 2spm h TRP 7 CO 0.08 0.35 0.50 1.96 -3.56 0.00 0.00 178.44 177.78 2spm h GLN 8 N 0.68 0.89 -0.59 0.49 4.20 -0.00 0.84 115.11 121.61 2spm h GLN 8 Ca 0.25 -0.05 0.01 0.00 0.06 0.00 0.00 58.65 58.92 2spm h GLN 8 Cb 0.07 -0.20 -0.03 0.00 0.30 0.00 0.00 27.48 27.62 2spm h GLN 8 CO -0.13 0.59 0.38 -0.07 -0.67 0.00 0.00 178.83 178.93 2spm h LEU 9 N 0.91 0.65 0.83 1.46 3.38 -0.92 -0.13 115.31 121.49 2spm h LEU 9 Ca 0.37 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.29 2spm h LEU 9 Cb 0.19 -0.15 0.01 0.00 0.09 0.00 0.00 40.66 40.80 2spm h LEU 9 CO -0.18 0.46 -0.40 0.58 0.09 0.00 0.00 178.44 178.99 2spm h VAL 10 N 0.77 0.14 0.00 1.22 2.07 -0.72 -2.77 116.25 116.97 2spm h VAL 10 Ca 0.23 -0.07 -0.03 0.00 0.82 0.00 0.00 66.70 67.64 2spm h VAL 10 Cb -0.05 0.15 -0.00 0.00 -1.52 0.00 0.00 31.29 29.87 2spm h VAL 10 CO -0.07 0.00 -0.16 -0.07 0.02 0.00 0.00 177.57 177.29 2spm h LEU 11 N -1.18 0.00 0.12 2.57 3.38 -0.77 -0.97 115.31 118.47 2spm h LEU 11 Ca -0.11 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.85 2spm h LEU 11 Cb 0.86 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.61 2spm h LEU 11 CO 0.19 0.16 -0.06 -0.74 0.09 0.00 0.00 178.44 178.08 2spm h HIS 12 N 0.00 -0.15 -0.23 1.13 2.76 -0.91 -0.59 115.15 117.16 2spm h HIS 12 Ca -0.00 -0.00 -0.07 0.00 -2.20 0.00 0.00 60.37 58.09 2spm h HIS 12 Cb 0.56 0.05 -0.01 0.00 1.55 0.00 0.00 27.41 29.55 2spm h HIS 12 CO 0.00 0.23 -0.16 0.28 -1.30 0.00 0.00 177.93 176.97 2spm h VAL 13 N -0.57 1.23 -0.30 5.26 2.07 -1.39 -3.07 116.25 119.48 2spm h VAL 13 Ca -0.02 -1.02 -0.05 0.00 0.82 0.00 0.00 66.70 66.44 2spm h VAL 13 Cb 0.45 1.24 -0.02 0.00 -1.52 0.00 0.00 31.29 31.44 2spm h VAL 13 CO 0.03 0.32 -0.01 -0.25 0.02 0.00 0.00 177.57 177.68 2spm h TRP 14 N 0.36 0.47 -0.78 1.57 2.91 -0.89 -0.61 115.95 118.97 2spm h TRP 14 Ca 0.06 -0.04 0.13 0.00 1.13 0.00 0.00 58.89 60.17 2spm h TRP 14 Cb 0.50 -0.14 -0.06 0.00 -0.51 0.00 0.00 29.16 28.96 2spm h TRP 14 CO 0.01 0.48 0.52 0.00 -1.03 0.00 0.00 178.44 178.42 2spm h ALA 15 N 1.55 1.93 -0.00 2.65 0.00 -1.01 0.32 119.26 124.71 2spm h ALA 15 Ca 0.10 0.00 -0.07 0.00 0.00 0.00 0.00 54.91 54.94 2spm h ALA 15 Cb 0.31 -0.11 0.01 0.00 0.00 0.00 0.00 17.79 18.00 2spm h ALA 15 CO 0.01 -0.13 -0.27 0.87 0.00 0.00 0.00 179.25 179.73 2spm h LYS 16 N 0.57 0.19 -0.82 0.00 1.79 -1.20 -3.16 116.57 113.94 2spm h LYS 16 Ca 0.38 -0.20 0.18 0.00 -2.18 0.00 0.00 60.65 58.83 2spm h LYS 16 Cb 0.67 0.06 -0.11 0.00 -1.58 0.00 0.00 32.23 31.27 2spm h LYS 16 CO -0.14 0.93 0.31 0.28 -1.08 0.00 0.00 179.45 179.75 2spm h VAL 17 N -0.47 0.54 0.00 0.50 2.07 -0.58 -1.72 116.25 116.59 2spm h VAL 17 Ca -0.03 -0.13 0.00 0.00 0.82 0.00 0.00 66.70 67.35 2spm h VAL 17 Cb 1.02 0.12 0.00 0.00 -1.52 0.00 0.00 31.29 30.91 2spm h VAL 17 CO 0.05 0.07 0.00 -0.62 0.02 0.00 0.00 177.57 177.09 2spm n GLU 18 N -5.06 0.03 0.21 1.57 1.02 0.03 -1.32 120.64 117.11 2spm n GLU 18 Ca 0.18 0.44 0.08 0.00 -0.02 0.00 0.00 57.16 57.83 2spm n GLU 18 Cb 0.53 -1.58 0.41 0.00 -0.02 0.00 0.00 31.44 30.78 2spm n GLU 18 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2spm h ALA 19 N 2.17 1.03 -1.40 0.62 0.00 -1.33 -3.36 119.26 116.99 2spm h ALA 19 Ca 0.00 -0.27 -0.40 0.00 0.00 0.00 0.00 54.91 54.24 2spm h ALA 19 Cb 0.10 -0.05 -0.28 0.00 0.00 0.00 0.00 17.79 17.56 2spm h ALA 19 CO 0.00 0.37 -0.80 -3.47 0.00 0.00 0.00 179.25 175.36 2spm n ASP 20 N -3.49 -1.51 -0.18 0.00 2.03 -0.44 -5.03 116.55 107.94 2spm n ASP 20 Ca -0.00 -2.81 -0.09 0.00 0.52 0.00 0.00 54.79 52.41 2spm n ASP 20 Cb 0.46 0.49 0.01 0.00 -0.72 0.00 0.00 41.12 41.36 2spm n ASP 20 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 2spm h VAL 21 N 3.53 1.23 -0.32 5.18 2.07 -1.70 -2.16 116.25 124.09 2spm h VAL 21 Ca 0.06 -0.78 -0.01 0.00 0.82 0.00 0.00 66.70 66.79 2spm h VAL 21 Cb 0.97 0.78 -0.01 0.00 -1.52 0.00 0.00 31.29 31.51 2spm h VAL 21 CO 0.31 0.29 0.15 0.00 0.02 0.00 0.00 177.57 178.34 2spm h ALA 22 N 1.01 0.41 -0.11 1.67 0.00 -1.90 0.16 119.26 120.51 2spm h ALA 22 Ca 0.16 -0.10 0.03 0.00 0.00 0.00 0.00 54.91 55.00 2spm h ALA 22 Cb 0.28 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.92 2spm h ALA 22 CO -0.00 -0.02 -0.07 0.78 0.00 0.00 0.00 179.25 179.93 2spm h GLY 23 N 0.38 0.03 1.42 0.00 0.00 -1.93 -1.93 103.07 101.03 2spm h GLY 23 Ca 0.11 0.09 -0.08 0.00 0.00 0.00 0.00 47.33 47.45 2spm h GLY 23 CO -0.01 -0.09 -0.06 0.45 0.00 0.00 0.00 176.54 176.83 2spm h HIS 24 N -0.07 0.76 -0.25 5.60 3.86 -1.04 -2.12 115.15 121.88 2spm h HIS 24 Ca 0.07 -0.12 0.02 0.00 -1.16 0.00 0.00 60.37 59.19 2spm h HIS 24 Cb 0.18 -0.20 -0.02 0.00 1.06 0.00 0.00 27.41 28.42 2spm h HIS 24 CO -0.19 0.75 0.10 0.78 0.86 0.00 0.00 177.93 180.22 2spm h GLY 25 N 0.96 0.32 0.95 2.45 0.00 -0.44 -1.22 103.07 106.09 2spm h GLY 25 Ca 0.12 -0.07 -0.01 0.00 0.00 0.00 0.00 47.33 47.38 2spm h GLY 25 CO 0.03 0.05 -0.06 -1.61 0.00 0.00 0.00 176.54 174.95 2spm h GLN 26 N 0.23 -0.15 -0.71 4.80 4.15 -1.25 -0.96 115.11 121.21 2spm h GLN 26 Ca 0.11 0.01 0.01 0.00 0.77 0.00 0.00 58.65 59.54 2spm h GLN 26 Cb 0.06 0.03 -0.04 0.00 0.21 0.00 0.00 27.48 27.75 2spm h GLN 26 CO -0.10 -0.05 0.47 -0.44 -1.93 0.00 0.00 178.83 176.78 2spm h ASP 27 N -0.21 0.82 0.15 -0.69 3.32 -1.08 -0.38 116.42 118.35 2spm h ASP 27 Ca -0.02 -0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.00 2spm h ASP 27 Cb 0.17 -0.21 0.00 0.00 0.22 0.00 0.00 39.33 39.51 2spm h ASP 27 CO 0.03 0.60 -0.07 0.40 -1.72 0.00 0.00 179.24 178.47 2spm h ILE 28 N 0.97 0.85 -0.64 0.35 2.04 -1.10 -1.24 117.51 118.74 2spm h ILE 28 Ca 0.26 -0.02 -0.08 0.00 1.00 0.00 0.00 64.86 66.02 2spm h ILE 28 Cb -0.11 0.87 -0.03 0.00 -0.74 0.00 0.00 36.82 36.81 2spm h ILE 28 CO -0.06 0.00 0.09 -0.26 0.00 0.00 0.00 178.15 177.93 2spm h PHE 29 N -0.22 1.11 -0.80 1.37 0.04 -0.94 0.10 116.94 117.60 2spm h PHE 29 Ca -0.02 -0.15 -0.04 0.00 2.80 0.00 0.00 57.97 60.56 2spm h PHE 29 Cb 0.17 -0.31 -0.04 0.00 2.20 0.00 0.00 35.95 37.97 2spm h PHE 29 CO -0.07 0.94 0.34 0.82 -0.60 0.00 0.00 178.31 179.74 2spm h ILE 30 N 0.98 1.26 0.02 -0.55 2.04 -1.07 0.29 117.51 120.48 2spm h ILE 30 Ca 0.19 -0.80 -0.00 0.00 1.00 0.00 0.00 64.86 65.26 2spm h ILE 30 Cb 0.44 0.28 0.00 0.00 -0.74 0.00 0.00 36.82 36.80 2spm h ILE 30 CO 0.01 0.33 -0.01 -0.09 0.00 0.00 0.00 178.15 178.39 2spm h ARG 31 N 1.16 -0.02 -0.46 2.37 9.65 -0.83 -0.30 114.38 125.96 2spm h ARG 31 Ca 0.27 0.00 0.06 0.00 -1.10 0.00 0.00 59.98 59.21 2spm h ARG 31 Cb 0.19 0.01 -0.05 0.00 -1.39 0.00 0.00 29.97 28.73 2spm h ARG 31 CO -0.03 0.06 0.17 1.25 2.80 0.00 0.00 179.97 184.22 2spm h LEU 32 N -0.10 0.18 -0.65 3.80 5.85 -0.73 0.03 115.31 123.69 2spm h LEU 32 Ca -0.00 0.05 -0.15 0.00 0.84 0.00 0.00 57.88 58.62 2spm h LEU 32 Cb 0.09 0.03 -0.01 0.00 0.37 0.00 0.00 40.66 41.15 2spm h LEU 32 CO 0.00 0.13 -0.61 -0.26 -0.34 0.00 0.00 178.44 177.37 2spm h PHE 33 N 0.34 0.29 -0.02 1.25 0.04 -0.74 0.12 116.94 118.22 2spm h PHE 33 Ca 0.21 -0.11 -0.01 0.00 2.80 0.00 0.00 57.97 60.86 2spm h PHE 33 Cb 0.21 -0.05 -0.00 0.00 2.20 0.00 0.00 35.95 38.31 2spm h PHE 33 CO -0.15 0.78 -0.03 0.87 -0.60 0.00 0.00 178.31 179.17 2spm h LYS 34 N 0.17 0.07 -0.00 1.51 1.57 -0.86 -2.97 116.57 116.06 2spm h LYS 34 Ca -0.01 -0.04 -0.17 0.00 -1.87 0.00 0.00 60.65 58.56 2spm h LYS 34 Cb 1.12 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.41 2spm h LYS 34 CO 0.09 0.57 -0.81 0.77 -0.57 0.00 0.00 179.45 179.50 2spm h SER 35 N -0.43 0.06 -2.17 0.86 0.02 -0.90 -3.39 113.55 107.60 2spm h SER 35 Ca 0.00 -0.05 -0.57 0.00 -0.84 0.00 0.00 61.79 60.33 2spm h SER 35 Cb 0.56 -0.02 -0.39 0.00 0.14 0.00 0.00 62.40 62.70 2spm h SER 35 CO 0.01 0.84 -1.03 1.41 -1.14 0.00 0.00 176.83 176.91 2spm n HIS 36 N -3.61 -0.43 0.10 3.45 8.25 0.40 -4.98 115.22 118.40 2spm n HIS 36 Ca -0.01 -3.48 0.20 0.00 -0.26 0.00 0.00 57.72 54.16 2spm n HIS 36 Cb 0.77 -0.11 0.76 0.00 1.12 0.00 0.00 29.99 32.53 2spm n HIS 36 CO 0.00 0.00 0.00 -1.35 0.64 0.00 0.00 176.34 175.63 2spm h PRO 37 N 4.70 0.00 0.00 -0.41 0.11 -1.70 0.16 132.00 134.85 2spm h PRO 37 Ca 0.16 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 66.25 2spm h PRO 37 Cb 0.88 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 31.99 2spm h PRO 37 CO 0.44 0.00 -0.08 1.05 -0.21 0.00 0.00 178.00 179.20 2spm h GLU 38 N 0.00 0.00 0.00 1.05 9.09 -1.92 -2.49 114.58 120.32 2spm h GLU 38 Ca 0.18 0.00 -0.11 0.00 0.05 0.00 0.00 59.36 59.48 2spm h GLU 38 Cb 0.96 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 28.05 2spm h GLU 38 CO -0.00 0.08 -0.54 1.79 0.05 0.00 0.00 179.01 180.39 2spm h THR 39 N 0.00 1.31 -0.27 -1.06 1.35 -1.29 -2.41 112.91 110.54 2spm h THR 39 Ca -0.00 -1.89 0.07 0.00 -0.55 0.00 0.00 66.41 64.03 2spm h THR 39 Cb 0.26 2.04 -0.01 0.00 -1.73 0.00 0.00 68.15 68.71 2spm h THR 39 CO 0.01 0.53 0.19 0.25 -0.25 0.00 0.00 175.52 176.25 2spm h LEU 40 N 0.00 0.05 -2.03 3.87 5.85 -1.61 -2.16 115.31 119.28 2spm h LEU 40 Ca -0.01 0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.69 2spm h LEU 40 Cb 1.00 -0.01 -0.00 0.00 0.37 0.00 0.00 40.66 42.02 2spm h LEU 40 CO 0.07 0.03 -0.09 -0.33 -0.34 0.00 0.00 178.44 177.78 2spm h GLU 41 N 0.06 0.00 0.00 1.25 5.08 -1.53 -2.25 114.58 117.19 2spm h GLU 41 Ca 0.12 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.48 2spm h GLU 41 Cb 0.43 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.68 2spm h GLU 41 CO -0.01 0.09 0.00 0.87 -1.00 0.00 0.00 179.01 178.97 2spm h LYS 42 N 0.00 0.00 -3.66 2.33 1.79 -1.54 -3.39 116.57 112.10 2spm h LYS 42 Ca -0.00 0.00 -0.75 0.00 -2.18 0.00 0.00 60.65 57.72 2spm h LYS 42 Cb 0.24 0.00 -0.31 0.00 -1.58 0.00 0.00 32.23 30.58 2spm h LYS 42 CO 0.01 0.00 -0.09 -0.06 -1.08 0.00 0.00 179.45 178.24 2spm s PHE 43 N -3.33 3.65 0.37 -1.35 0.40 -0.85 -4.90 117.98 111.98 2spm s PHE 43 Ca 0.05 -2.42 0.16 0.00 -0.60 0.00 0.00 56.93 54.12 2spm s PHE 43 Cb 0.10 -3.52 1.04 0.00 0.51 0.00 0.00 43.02 41.15 2spm s PHE 43 CO 0.44 -0.90 1.75 -0.44 0.70 0.00 0.00 175.22 176.77 2spm h ASP 44 N 7.25 0.51 -0.35 1.36 5.19 -1.82 -1.19 116.42 127.38 2spm h ASP 44 Ca 0.07 0.10 -0.02 0.00 -0.62 0.00 0.00 57.03 56.56 2spm h ASP 44 Cb 0.98 0.02 -0.02 0.00 0.18 0.00 0.00 39.33 40.49 2spm h ASP 44 CO 0.76 0.08 0.17 -0.09 -3.12 0.00 0.00 179.24 177.04 2spm h ARG 45 N 0.44 0.55 -0.01 3.56 2.43 -1.93 -3.32 114.38 116.10 2spm h ARG 45 Ca 0.62 -0.07 0.00 0.00 -0.81 0.00 0.00 59.98 59.72 2spm h ARG 45 Cb 1.45 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 30.89 2spm h ARG 45 CO -0.36 0.45 -0.03 1.19 -1.51 0.00 0.00 179.97 179.71 2spm n PHE 46 N -4.39 0.00 0.04 2.20 3.72 -0.67 -4.79 117.46 113.57 2spm n PHE 46 Ca 0.03 0.00 0.18 0.00 -0.05 0.00 0.00 57.45 57.60 2spm n PHE 46 Cb 0.13 0.00 0.68 0.00 -0.94 0.00 0.00 39.48 39.35 2spm n PHE 46 CO 0.00 0.00 0.00 0.87 -0.05 0.00 0.00 176.76 177.58 2spm h LYS 47 N 1.08 0.01 0.00 -1.08 1.57 -1.36 -0.45 116.57 116.34 2spm h LYS 47 Ca 0.00 -0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 2spm h LYS 47 Cb 0.24 -0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.55 2spm h LYS 47 CO 0.00 0.01 0.00 -2.39 -0.57 0.00 0.00 179.45 176.50 2spm n HIS 48 N -4.41 0.49 -2.35 -1.35 1.44 -1.26 -4.82 115.22 102.96 2spm n HIS 48 Ca 0.08 0.17 -0.43 0.00 -2.01 0.00 0.00 57.72 55.53 2spm n HIS 48 Cb 0.51 -0.77 -0.02 0.00 0.12 0.00 0.00 29.99 29.82 2spm n HIS 48 CO 0.00 0.00 0.00 -0.51 -2.81 0.00 0.00 176.34 173.02 2spm s LEU 49 N -3.85 4.20 -0.18 2.39 1.43 -0.18 -4.90 118.68 117.59 2spm s LEU 49 Ca 0.08 1.77 0.17 0.00 -1.03 0.00 0.00 54.13 55.12 2spm s LEU 49 Cb 0.12 -3.54 -0.24 0.00 0.03 0.00 0.00 46.19 42.57 2spm s LEU 49 CO 0.43 -0.80 0.08 0.29 0.23 0.00 0.00 176.35 176.59 2spm n LYS 50 N 6.71 0.92 -4.49 1.70 5.02 -1.26 -4.99 118.16 121.78 2spm n LYS 50 Ca 0.14 -0.02 -0.23 0.00 -2.02 0.00 0.00 58.31 56.19 2spm n LYS 50 Cb 0.45 -1.48 -0.10 0.00 -0.02 0.00 0.00 35.03 33.87 2spm n LYS 50 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 2spm s THR 51 N -2.50 1.21 0.35 -0.18 -4.23 -1.26 -5.04 115.64 103.99 2spm s THR 51 Ca -0.09 -2.00 0.10 0.00 -1.18 0.00 0.00 61.69 58.52 2spm s THR 51 Cb 0.06 -2.75 0.08 0.00 1.34 0.00 0.00 72.50 71.23 2spm s THR 51 CO 0.77 0.00 1.80 -0.08 -0.54 0.00 0.00 174.62 176.57 2spm h GLU 52 N 2.02 0.10 -0.63 3.99 4.81 -1.99 -1.43 114.58 121.45 2spm h GLU 52 Ca -0.41 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 58.78 2spm h GLU 52 Cb 1.25 -0.01 -0.03 0.00 0.63 0.00 0.00 28.75 30.59 2spm h GLU 52 CO 0.70 0.45 0.37 0.00 -0.73 0.00 0.00 179.01 179.79 2spm h ALA 53 N 1.55 0.80 -0.17 2.92 0.00 -1.99 0.84 119.26 123.21 2spm h ALA 53 Ca 0.01 -0.09 -0.11 0.00 0.00 0.00 0.00 54.91 54.72 2spm h ALA 53 Cb 0.67 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.20 2spm h ALA 53 CO 0.05 0.30 -0.38 0.93 0.00 0.00 0.00 179.25 180.14 2spm h GLU 54 N 0.85 0.38 -0.33 0.00 5.08 -1.71 -1.97 114.58 116.89 2spm h GLU 54 Ca 0.22 -0.18 -0.04 0.00 -1.00 0.00 0.00 59.36 58.37 2spm h GLU 54 Cb 0.00 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.23 2spm h GLU 54 CO -0.04 0.71 0.06 0.52 -1.00 0.00 0.00 179.01 179.25 2spm h MET 55 N 0.32 0.55 0.00 2.33 2.86 -0.67 -2.42 114.93 117.91 2spm h MET 55 Ca 0.03 -0.15 -0.05 0.00 -2.06 0.00 0.00 59.70 57.48 2spm h MET 55 Cb 0.82 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 32.40 2spm h MET 55 CO 0.07 0.63 -0.22 0.87 1.06 0.00 0.00 176.91 179.31 2spm h LYS 56 N 0.38 0.00 -0.01 1.72 1.57 -0.64 -2.65 116.57 116.94 2spm h LYS 56 Ca 0.10 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.88 2spm h LYS 56 Cb 0.35 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.66 2spm h LYS 56 CO 0.01 0.22 -0.18 0.00 -0.57 0.00 0.00 179.45 178.93 2spm n ALA 57 N -2.34 2.92 -2.60 3.86 0.00 -0.76 -4.82 120.51 116.78 2spm n ALA 57 Ca -0.01 -0.44 -0.43 0.00 0.00 0.00 0.00 53.44 52.55 2spm n ALA 57 Cb 0.33 -1.11 -0.04 0.00 0.00 0.00 0.00 19.45 18.64 2spm n ALA 57 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.50 177.95 2spm s SER 58 N -2.32 6.64 0.35 0.00 0.15 -0.94 -4.87 113.70 112.72 2spm s SER 58 Ca 0.29 0.48 0.16 0.00 0.70 0.00 0.00 55.95 57.58 2spm s SER 58 Cb 0.20 -2.47 0.61 0.00 -1.71 0.00 0.00 66.02 62.65 2spm s SER 58 CO 0.45 -0.92 1.72 -0.08 1.20 0.00 0.00 173.24 175.61 2spm h GLU 59 N 8.64 0.00 -0.52 5.44 4.57 -1.88 -2.26 114.58 128.57 2spm h GLU 59 Ca -0.23 0.00 -0.08 0.00 -1.18 0.00 0.00 59.36 57.87 2spm h GLU 59 Cb 1.08 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.65 2spm h GLU 59 CO 1.00 0.44 0.00 0.22 -1.18 0.00 0.00 179.01 179.50 2spm h ASP 60 N 0.00 0.89 0.20 1.04 3.58 -1.96 -0.32 116.42 119.84 2spm h ASP 60 Ca -0.00 -0.31 -0.16 0.00 0.42 0.00 0.00 57.03 56.98 2spm h ASP 60 Cb 0.91 -0.24 -0.01 0.00 1.72 0.00 0.00 39.33 41.71 2spm h ASP 60 CO 0.06 0.98 -0.61 0.25 -2.88 0.00 0.00 179.24 177.03 2spm h LEU 61 N 0.78 0.46 -1.06 2.28 5.85 -1.85 -1.96 115.31 119.81 2spm h LEU 61 Ca 0.15 -0.27 -0.04 0.00 0.84 0.00 0.00 57.88 58.56 2spm h LEU 61 Cb 0.52 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 41.39 2spm h LEU 61 CO 0.03 0.96 0.17 0.50 -0.34 0.00 0.00 178.44 179.76 2spm h LYS 62 N 0.30 0.85 -0.35 1.25 3.64 -1.12 -1.51 116.57 119.63 2spm h LYS 62 Ca -0.01 -0.16 -0.13 0.00 -1.27 0.00 0.00 60.65 59.09 2spm h LYS 62 Cb 1.15 -0.14 -0.01 0.00 -0.41 0.00 0.00 32.23 32.82 2spm h LYS 62 CO 0.11 0.74 -0.31 0.87 -2.27 0.00 0.00 179.45 178.58 2spm h LYS 63 N 0.82 0.76 -0.06 1.90 1.57 -0.90 -2.72 116.57 117.95 2spm h LYS 63 Ca 0.19 -0.35 -0.18 0.00 -1.87 0.00 0.00 60.65 58.44 2spm h LYS 63 Cb 0.24 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.53 2spm h LYS 63 CO -0.01 0.97 -0.74 1.25 -0.57 0.00 0.00 179.45 180.36 2spm h HIS 64 N 0.64 0.45 -0.12 -1.35 2.76 -0.93 -2.53 115.15 114.07 2spm h HIS 64 Ca 0.07 -0.20 -0.10 0.00 -2.20 0.00 0.00 60.37 57.94 2spm h HIS 64 Cb 0.84 -0.07 -0.01 0.00 1.55 0.00 0.00 27.41 29.72 2spm h HIS 64 CO 0.04 0.95 -0.38 0.78 -1.30 0.00 0.00 177.93 178.02 2spm h GLY 65 N 1.42 0.29 1.36 5.26 0.00 -1.07 -0.37 103.07 109.97 2spm h GLY 65 Ca -0.03 -0.27 -0.20 0.00 0.00 0.00 0.00 47.33 46.84 2spm h GLY 65 CO 0.12 0.24 -0.70 -2.08 0.00 0.00 0.00 176.54 174.13 2spm h VAL 66 N 0.23 1.32 -0.28 4.60 2.07 -1.19 0.78 116.25 123.77 2spm h VAL 66 Ca 0.02 -1.97 -0.03 0.00 0.82 0.00 0.00 66.70 65.55 2spm h VAL 66 Cb 0.78 1.94 -0.01 0.00 -1.52 0.00 0.00 31.29 32.48 2spm h VAL 66 CO 0.06 0.61 0.05 0.74 0.02 0.00 0.00 177.57 179.06 2spm h THR 67 N 0.45 1.22 0.20 2.57 2.02 -0.98 -0.47 112.91 117.92 2spm h THR 67 Ca -0.03 -0.75 -0.01 0.00 0.77 0.00 0.00 66.41 66.39 2spm h THR 67 Cb 1.29 1.19 0.00 0.00 -1.74 0.00 0.00 68.15 68.89 2spm h THR 67 CO 0.13 0.24 -0.10 0.58 0.37 0.00 0.00 175.52 176.75 2spm h VAL 68 N 0.27 0.85 -0.17 3.16 2.07 -0.81 -1.60 116.25 120.02 2spm h VAL 68 Ca 0.09 -0.23 -0.11 0.00 0.82 0.00 0.00 66.70 67.27 2spm h VAL 68 Cb 0.31 0.99 -0.01 0.00 -1.52 0.00 0.00 31.29 31.06 2spm h VAL 68 CO 0.00 0.05 -0.35 -0.07 0.02 0.00 0.00 177.57 177.22 2spm h LEU 69 N -0.38 0.37 -0.01 2.57 3.38 -0.61 -1.65 115.31 118.99 2spm h LEU 69 Ca -0.03 -0.15 -0.00 0.00 0.09 0.00 0.00 57.88 57.80 2spm h LEU 69 Cb 0.29 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 40.94 2spm h LEU 69 CO 0.04 0.70 0.01 0.74 0.09 0.00 0.00 178.44 180.02 2spm h THR 70 N 0.31 1.07 -0.63 0.22 2.02 -1.05 0.20 112.91 115.06 2spm h THR 70 Ca 0.04 -0.19 -0.01 0.00 0.77 0.00 0.00 66.41 67.01 2spm h THR 70 Cb 0.77 1.18 -0.03 0.00 -1.74 0.00 0.00 68.15 68.33 2spm h THR 70 CO 0.06 0.05 0.34 0.00 0.37 0.00 0.00 175.52 176.34 2spm h ALA 71 N 0.92 0.80 -0.23 6.16 0.00 -0.98 -1.64 119.26 124.30 2spm h ALA 71 Ca 0.00 -0.11 -0.17 0.00 0.00 0.00 0.00 54.91 54.64 2spm h ALA 71 Cb 0.08 -0.25 -0.00 0.00 0.00 0.00 0.00 17.79 17.62 2spm h ALA 71 CO -0.00 0.32 -0.54 1.25 0.00 0.00 0.00 179.25 180.28 2spm h LEU 72 N 0.85 0.77 -0.42 0.00 5.85 -1.13 -2.46 115.31 118.76 2spm h LEU 72 Ca 0.22 -0.41 0.00 0.00 0.84 0.00 0.00 57.88 58.53 2spm h LEU 72 Cb 0.05 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 40.84 2spm h LEU 72 CO -0.04 1.16 0.26 1.23 -0.34 0.00 0.00 178.44 180.71 2spm h GLY 73 N 0.91 0.59 1.69 3.75 0.00 -0.46 -0.13 103.07 109.43 2spm h GLY 73 Ca 0.01 -0.24 -0.03 0.00 0.00 0.00 0.00 47.33 47.07 2spm h GLY 73 CO 0.11 0.23 0.01 0.00 0.00 0.00 0.00 176.54 176.89 2spm h ALA 74 N 1.13 1.53 -0.07 3.60 0.00 -1.03 -1.21 119.26 123.22 2spm h ALA 74 Ca 0.15 -0.15 -0.07 0.00 0.00 0.00 0.00 54.91 54.84 2spm h ALA 74 Cb -0.03 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.64 2spm h ALA 74 CO -0.03 0.34 -0.24 0.82 0.00 0.00 0.00 179.25 180.14 2spm h ILE 75 N 0.39 1.43 -0.47 0.00 2.04 -0.93 -3.01 117.51 116.95 2spm h ILE 75 Ca 0.09 -1.63 -0.03 0.00 1.00 0.00 0.00 64.86 64.28 2spm h ILE 75 Cb 0.24 2.30 -0.02 0.00 -0.74 0.00 0.00 36.82 38.59 2spm h ILE 75 CO 0.00 0.46 0.15 -0.07 0.00 0.00 0.00 178.15 178.70 2spm h LEU 76 N -0.22 0.64 -2.09 1.44 3.38 -0.84 -1.95 115.31 115.67 2spm h LEU 76 Ca -0.01 -0.09 -0.00 0.00 0.09 0.00 0.00 57.88 57.87 2spm h LEU 76 Cb 0.88 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.46 2spm h LEU 76 CO 0.05 0.61 -0.02 0.11 0.09 0.00 0.00 178.44 179.28 2spm h LYS 77 N 0.68 0.00 0.00 1.13 1.57 -1.16 -1.22 116.57 117.57 2spm h LYS 77 Ca 0.16 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.94 2spm h LYS 77 Cb 0.20 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.51 2spm h LYS 77 CO -0.01 0.02 0.00 1.63 -0.57 0.00 0.00 179.45 180.52 2spm n LYS 78 N -3.15 0.01 -4.04 3.15 4.76 -0.73 -4.95 118.16 113.21 2spm n LYS 78 Ca -0.01 0.15 -0.27 0.00 -2.87 0.00 0.00 58.31 55.31 2spm n LYS 78 Cb 0.21 -1.50 -0.04 0.00 -1.84 0.00 0.00 35.03 31.86 2spm n LYS 78 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 2spm n LYS 79 N -1.49 -2.62 0.00 1.97 5.02 -0.46 -1.83 118.16 118.74 2spm n LYS 79 Ca 0.05 0.32 0.00 0.00 -2.02 0.00 0.00 58.31 56.66 2spm n LYS 79 Cb 0.23 -4.25 0.00 0.00 -0.02 0.00 0.00 35.03 30.99 2spm n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2spm n GLY 80 N -2.13 1.05 2.87 0.72 0.00 -1.26 -4.98 105.19 101.46 2spm n GLY 80 Ca -0.31 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.29 2spm n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2spm n HIS 81 N -2.00 2.43 -1.26 1.61 8.25 -0.76 -4.67 115.22 118.81 2spm n HIS 81 Ca 0.00 -2.58 0.08 0.00 -0.26 0.00 0.00 57.72 54.95 2spm n HIS 81 Cb 0.00 -1.30 0.11 0.00 1.12 0.00 0.00 29.99 29.91 2spm n HIS 81 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 2spm n HIS 82 N 1.10 0.00 -0.35 4.41 1.44 -1.26 -4.75 115.22 115.82 2spm n HIS 82 Ca 0.34 -0.77 0.10 0.00 -2.01 0.00 0.00 57.72 55.38 2spm n HIS 82 Cb 0.31 -0.13 0.28 0.00 0.12 0.00 0.00 29.99 30.57 2spm n HIS 82 CO 0.00 0.00 0.00 0.93 -2.81 0.00 0.00 176.34 174.46 2spm h GLU 83 N 0.00 0.79 -0.16 -1.40 3.07 -2.00 -0.41 114.58 114.46 2spm h GLU 83 Ca 0.00 -0.05 -0.07 0.00 -0.50 0.00 0.00 59.36 58.75 2spm h GLU 83 Cb 1.08 -0.18 -0.00 0.00 -0.84 0.00 0.00 28.75 28.81 2spm h GLU 83 CO 0.00 0.52 -0.16 0.00 -1.40 0.00 0.00 179.01 177.97 2spm h ALA 84 N 1.60 0.24 -0.00 3.43 0.00 -2.01 -2.54 119.26 119.97 2spm h ALA 84 Ca 0.53 -0.33 -0.04 0.00 0.00 0.00 0.00 54.91 55.08 2spm h ALA 84 Cb 0.73 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 2spm h ALA 84 CO -0.34 0.13 -0.18 0.93 0.00 0.00 0.00 179.25 179.79 2spm h GLU 85 N 0.04 0.00 -0.08 0.00 3.07 -1.77 -3.25 114.58 112.61 2spm h GLU 85 Ca 0.03 -0.00 -0.17 0.00 -0.50 0.00 0.00 59.36 58.71 2spm h GLU 85 Cb 0.69 -0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 28.59 2spm h GLU 85 CO 0.04 0.18 -0.69 1.25 -1.40 0.00 0.00 179.01 178.39 2spm h LEU 86 N 0.00 0.40 -0.08 1.33 5.85 -0.68 -3.33 115.31 118.82 2spm h LEU 86 Ca -0.00 -0.26 0.04 0.00 0.84 0.00 0.00 57.88 58.50 2spm h LEU 86 Cb 0.32 -0.12 -0.06 0.00 0.37 0.00 0.00 40.66 41.18 2spm h LEU 86 CO 0.02 0.97 -0.28 0.11 -0.34 0.00 0.00 178.44 178.92 2spm h LYS 87 N 0.24 -0.37 -0.78 1.25 1.57 -1.53 0.14 116.57 117.09 2spm h LYS 87 Ca -0.02 0.03 -0.05 0.00 -1.87 0.00 0.00 60.65 58.73 2spm h LYS 87 Cb 1.25 0.08 -0.03 0.00 0.08 0.00 0.00 32.23 33.61 2spm h LYS 87 CO 0.11 -0.25 0.28 -1.00 -0.57 0.00 0.00 179.45 178.03 2spm h PRO 88 N -0.39 1.18 -0.41 3.15 0.13 -1.75 -1.32 132.00 132.59 2spm h PRO 88 Ca 0.08 -0.23 -0.12 0.00 -0.87 0.00 0.00 66.00 64.86 2spm h PRO 88 Cb 0.51 -0.18 -0.01 0.00 0.13 0.00 0.00 31.00 31.44 2spm h PRO 88 CO -0.30 0.98 -0.22 1.25 -0.23 0.00 0.00 178.00 179.48 2spm h LEU 89 N 1.15 0.85 -0.35 1.56 6.46 -1.60 -1.68 115.31 121.69 2spm h LEU 89 Ca 0.26 -0.31 -0.04 0.00 -0.12 0.00 0.00 57.88 57.67 2spm h LEU 89 Cb 0.26 -0.23 -0.01 0.00 -0.73 0.00 0.00 40.66 39.94 2spm h LEU 89 CO -0.02 1.04 0.06 0.00 -0.62 0.00 0.00 178.44 178.91 2spm h ALA 90 N 1.02 0.46 -0.15 1.25 0.00 -0.54 -0.73 119.26 120.57 2spm h ALA 90 Ca 0.10 -0.20 0.02 0.00 0.00 0.00 0.00 54.91 54.83 2spm h ALA 90 Cb 0.75 -0.13 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 2spm h ALA 90 CO 0.06 0.16 0.00 0.37 0.00 0.00 0.00 179.25 179.84 2spm h GLN 91 N 0.41 0.05 -0.35 0.00 4.15 -1.06 0.10 115.11 118.41 2spm h GLN 91 Ca 0.11 -0.00 -0.16 0.00 0.77 0.00 0.00 58.65 59.36 2spm h GLN 91 Cb 0.34 -0.01 -0.00 0.00 0.21 0.00 0.00 27.48 28.02 2spm h GLN 91 CO 0.01 0.04 -0.40 0.66 -1.93 0.00 0.00 178.83 177.20 2spm h SER 92 N 0.05 0.96 0.50 -0.69 4.64 -1.23 -0.61 113.55 117.17 2spm h SER 92 Ca 0.07 -0.48 -0.09 0.00 -0.47 0.00 0.00 61.79 60.81 2spm h SER 92 Cb 0.08 -0.27 -0.01 0.00 -0.31 0.00 0.00 62.40 61.88 2spm h SER 92 CO -0.11 1.25 -0.44 0.45 -0.87 0.00 0.00 176.83 177.10 2spm h HIS 93 N 0.69 0.00 0.07 4.77 3.86 -1.02 0.10 115.15 123.62 2spm h HIS 93 Ca 0.05 0.00 -0.14 0.00 -1.16 0.00 0.00 60.37 59.11 2spm h HIS 93 Cb 1.00 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.47 2spm h HIS 93 CO 0.07 0.44 -0.70 0.00 0.86 0.00 0.00 177.93 178.61 2spm h ALA 94 N 1.56 0.02 0.00 2.45 0.00 -0.90 -0.06 119.26 122.32 2spm h ALA 94 Ca -0.00 -0.76 -0.25 0.00 0.00 0.00 0.00 54.91 53.90 2spm h ALA 94 Cb 0.81 0.20 -0.05 0.00 0.00 0.00 0.00 17.79 18.76 2spm h ALA 94 CO 0.06 0.37 -1.91 -2.37 0.00 0.00 0.00 179.25 175.39 2spm n THR 95 N -4.28 1.22 -0.10 0.00 5.66 -0.24 -3.90 114.28 112.64 2spm n THR 95 Ca -0.16 -0.76 -0.13 0.00 -3.05 0.00 0.00 64.05 59.95 2spm n THR 95 Cb 0.71 -0.62 -0.04 0.00 -1.55 0.00 0.00 70.33 68.83 2spm n THR 95 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 2spm n LYS 96 N -2.80 0.53 0.05 1.09 3.00 -0.49 -4.68 118.16 114.87 2spm n LYS 96 Ca -0.19 0.25 -0.01 0.00 -0.00 0.00 0.00 58.31 58.36 2spm n LYS 96 Cb 0.98 -1.47 -0.07 0.00 0.00 0.00 0.00 35.03 34.47 2spm n LYS 96 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 2spm h HIS 97 N -1.00 0.00 -5.56 5.64 -0.00 -1.19 -3.49 115.15 109.55 2spm h HIS 97 Ca -0.13 0.00 -0.10 0.00 -0.00 0.00 0.00 60.37 60.14 2spm h HIS 97 Cb 1.07 0.00 0.03 0.00 -0.00 0.00 0.00 27.41 28.51 2spm h HIS 97 CO -0.35 0.63 -0.26 1.63 -0.00 0.00 0.00 177.93 179.59 2spm n LYS 98 N -3.01 -1.45 -3.63 2.45 4.01 -0.31 -5.00 118.16 111.22 2spm n LYS 98 Ca -0.07 1.31 -0.39 0.00 -0.51 0.00 0.00 58.31 58.65 2spm n LYS 98 Cb 0.84 -5.33 -0.11 0.00 -0.51 0.00 0.00 35.03 29.92 2spm n LYS 98 CO 0.00 0.00 0.00 0.42 -1.11 0.00 0.00 177.40 176.71 2spm s ILE 99 N -3.06 4.71 0.66 -0.18 -1.09 -0.19 -5.03 121.20 117.03 2spm s ILE 99 Ca 0.07 -0.44 -0.17 0.00 -2.23 0.00 0.00 60.65 57.89 2spm s ILE 99 Cb -0.01 -3.43 0.00 0.00 -1.58 0.00 0.00 42.46 37.44 2spm s ILE 99 CO 0.77 0.02 1.20 -2.16 -1.23 0.00 0.00 174.94 173.54 2spm s PRO 100 N 1.63 2.56 0.38 2.79 0.04 -1.26 -4.80 135.00 136.33 2spm s PRO 100 Ca 0.05 1.77 0.09 0.00 0.04 0.00 0.00 61.00 62.94 2spm s PRO 100 Cb -0.17 -1.88 0.83 0.00 0.04 0.00 0.00 34.50 33.32 2spm s PRO 100 CO 0.07 -1.51 1.95 0.82 0.04 0.00 0.00 177.00 178.37 2spm h ILE 101 N 0.26 0.95 -0.68 0.56 1.08 -1.53 0.05 117.51 118.21 2spm h ILE 101 Ca -0.49 -0.22 0.08 0.00 -0.39 0.00 0.00 64.86 63.84 2spm h ILE 101 Cb 1.29 0.25 -0.04 0.00 -3.07 0.00 0.00 36.82 35.25 2spm h ILE 101 CO 0.52 0.12 0.45 0.50 -0.69 0.00 0.00 178.15 179.05 2spm h LYS 102 N 0.65 0.59 0.00 2.37 1.63 -1.91 0.02 116.57 119.92 2spm h LYS 102 Ca 0.33 -0.04 -0.09 0.00 -0.85 0.00 0.00 60.65 60.00 2spm h LYS 102 Cb 0.42 -0.13 -0.01 0.00 -0.60 0.00 0.00 32.23 31.90 2spm h LYS 102 CO -0.11 0.39 -0.45 1.88 -3.45 0.00 0.00 179.45 177.71 2spm h TYR 103 N 0.61 0.00 -0.18 1.91 -1.99 -1.34 -1.58 116.97 114.40 2spm h TYR 103 Ca 0.30 0.00 -0.10 0.00 2.00 0.00 0.00 58.73 60.93 2spm h TYR 103 Cb 0.40 0.00 -0.01 0.00 2.00 0.00 0.00 36.73 39.11 2spm h TYR 103 CO -0.00 0.45 -0.33 -0.07 -0.00 0.00 0.00 178.16 178.21 2spm h LEU 104 N 0.00 0.37 -0.59 3.88 3.38 -0.89 -1.09 115.31 120.37 2spm h LEU 104 Ca -0.00 -0.14 -0.01 0.00 0.09 0.00 0.00 57.88 57.81 2spm h LEU 104 Cb 0.89 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 41.51 2spm h LEU 104 CO 0.06 0.68 0.31 -0.33 0.09 0.00 0.00 178.44 179.25 2spm h GLU 105 N 0.32 0.83 -0.41 1.13 5.08 -0.36 -1.76 114.58 119.40 2spm h GLU 105 Ca 0.04 -0.11 0.01 0.00 -1.00 0.00 0.00 59.36 58.30 2spm h GLU 105 Cb 0.73 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.80 2spm h GLU 105 CO 0.06 0.65 0.26 0.74 -1.00 0.00 0.00 179.01 179.71 2spm h PHE 106 N 0.80 0.49 0.00 4.33 0.04 -0.93 -1.63 116.94 120.05 2spm h PHE 106 Ca 0.21 0.01 -0.09 0.00 2.80 0.00 0.00 57.97 60.90 2spm h PHE 106 Cb 0.07 -0.16 -0.01 0.00 2.20 0.00 0.00 35.95 38.04 2spm h PHE 106 CO -0.01 0.30 -0.42 0.97 -0.60 0.00 0.00 178.31 178.56 2spm h ILE 107 N 0.53 1.03 -0.44 -0.55 2.10 -1.10 -1.15 117.51 117.94 2spm h ILE 107 Ca 0.15 -1.59 -0.00 0.00 1.08 0.00 0.00 64.86 64.50 2spm h ILE 107 Cb -0.04 1.93 -0.02 0.00 -1.09 0.00 0.00 36.82 37.60 2spm h ILE 107 CO -0.05 0.41 0.27 0.28 -1.08 0.00 0.00 178.15 177.98 2spm h SER 108 N 0.00 0.53 -0.43 2.19 0.02 -0.85 -0.04 113.55 114.97 2spm h SER 108 Ca -0.00 -0.06 -0.03 0.00 -0.84 0.00 0.00 61.79 60.86 2spm h SER 108 Cb 0.90 -0.13 -0.02 0.00 0.14 0.00 0.00 62.40 63.28 2spm h SER 108 CO 0.05 0.43 0.16 -0.08 -1.14 0.00 0.00 176.83 176.26 2spm h GLU 109 N 0.59 0.71 -0.56 3.45 4.81 -0.97 -1.33 114.58 121.28 2spm h GLU 109 Ca 0.16 -0.11 -0.09 0.00 -0.13 0.00 0.00 59.36 59.19 2spm h GLU 109 Cb -0.00 -0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.24 2spm h GLU 109 CO -0.03 0.61 0.01 0.00 -0.73 0.00 0.00 179.01 178.87 2spm h ALA 110 N 1.48 0.76 -0.55 2.92 0.00 -0.65 -1.12 119.26 122.11 2spm h ALA 110 Ca 0.16 -0.29 -0.08 0.00 0.00 0.00 0.00 54.91 54.70 2spm h ALA 110 Cb 0.19 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 2spm h ALA 110 CO -0.01 0.58 0.03 0.82 0.00 0.00 0.00 179.25 180.66 2spm h ILE 111 N 0.87 1.26 -0.64 0.00 2.04 -0.59 -1.56 117.51 118.89 2spm h ILE 111 Ca 0.16 -1.07 -0.04 0.00 1.00 0.00 0.00 64.86 64.90 2spm h ILE 111 Cb 0.53 0.87 -0.03 0.00 -0.74 0.00 0.00 36.82 37.45 2spm h ILE 111 CO 0.03 0.38 0.23 0.40 0.00 0.00 0.00 178.15 179.19 2spm h ILE 112 N 0.84 1.24 -0.23 -0.67 2.04 -1.05 -0.74 117.51 118.94 2spm h ILE 112 Ca 0.16 -0.79 0.01 0.00 1.00 0.00 0.00 64.86 65.23 2spm h ILE 112 Cb 0.50 0.55 -0.01 0.00 -0.74 0.00 0.00 36.82 37.12 2spm h ILE 112 CO 0.02 0.31 0.14 -0.74 0.00 0.00 0.00 178.15 177.88 2spm h HIS 113 N 0.92 0.26 -0.38 1.37 2.76 -1.01 0.10 115.15 119.17 2spm h HIS 113 Ca 0.21 0.01 -0.11 0.00 -2.20 0.00 0.00 60.37 58.28 2spm h HIS 113 Cb 0.25 -0.09 -0.01 0.00 1.55 0.00 0.00 27.41 29.11 2spm h HIS 113 CO 0.02 0.16 -0.19 0.28 -1.30 0.00 0.00 177.93 176.90 2spm h VAL 114 N 0.29 1.28 -0.67 5.26 2.07 -1.08 -1.09 116.25 122.32 2spm h VAL 114 Ca 0.09 -1.32 -0.08 0.00 0.82 0.00 0.00 66.70 66.21 2spm h VAL 114 Cb -0.01 1.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.05 2spm h VAL 114 CO -0.04 0.44 0.11 -0.07 0.02 0.00 0.00 177.57 178.03 2spm h LEU 115 N 0.60 1.06 -0.26 2.57 3.38 -0.97 0.06 115.31 121.74 2spm h LEU 115 Ca 0.08 -0.25 0.00 0.00 0.09 0.00 0.00 57.88 57.80 2spm h LEU 115 Cb 0.74 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 2spm h LEU 115 CO 0.06 1.04 0.16 -0.74 0.09 0.00 0.00 178.44 179.05 2spm h HIS 116 N 1.03 0.34 -0.04 1.13 2.76 -0.82 0.80 115.15 120.34 2spm h HIS 116 Ca 0.20 0.00 0.03 0.00 -2.20 0.00 0.00 60.37 58.40 2spm h HIS 116 Cb 0.44 -0.11 -0.03 0.00 1.55 0.00 0.00 27.41 29.26 2spm h HIS 116 CO 0.03 0.24 -0.12 0.77 -1.30 0.00 0.00 177.93 177.55 2spm h SER 117 N 0.34 -0.35 1.48 3.26 0.02 -0.88 -3.29 113.55 114.13 2spm h SER 117 Ca 0.09 0.06 -0.02 0.00 -0.84 0.00 0.00 61.79 61.08 2spm h SER 117 Cb -0.01 0.16 -0.00 0.00 0.14 0.00 0.00 62.40 62.69 2spm h SER 117 CO -0.02 -0.16 -0.52 0.03 -1.14 0.00 0.00 176.83 175.01 2spm h ARG 118 N -0.18 0.00 -1.40 3.45 3.08 -0.92 -3.41 114.38 115.00 2spm h ARG 118 Ca 0.06 0.00 -0.45 0.00 0.07 0.00 0.00 59.98 59.66 2spm h ARG 118 Cb 0.26 0.00 -0.41 0.00 0.08 0.00 0.00 29.97 29.90 2spm h ARG 118 CO -0.15 0.06 -1.06 0.72 -1.07 0.00 0.00 179.97 178.47 2spm n HIS 119 N -2.93 1.66 -0.09 3.04 8.25 0.27 -4.94 115.22 120.47 2spm n HIS 119 Ca 0.01 -3.15 0.06 0.00 -0.26 0.00 0.00 57.72 54.38 2spm n HIS 119 Cb 0.58 -0.33 0.40 0.00 1.12 0.00 0.00 29.99 31.75 2spm n HIS 119 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 2spm h PRO 120 N 2.91 0.62 0.00 -0.41 0.13 -1.73 -0.75 132.00 132.78 2spm h PRO 120 Ca 0.04 -0.04 -0.06 0.00 -0.87 0.00 0.00 66.00 65.07 2spm h PRO 120 Cb 1.03 -0.14 -0.01 0.00 0.13 0.00 0.00 31.00 32.01 2spm h PRO 120 CO 0.60 0.41 -0.28 0.78 -0.23 0.00 0.00 178.00 179.28 2spm h GLY 121 N 0.64 0.00 -1.04 1.56 0.00 -1.92 -2.67 103.07 99.65 2spm h GLY 121 Ca 0.23 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.56 2spm h GLY 121 CO -0.06 0.00 0.00 0.70 0.00 0.00 0.00 176.54 177.18 2spm n ASN 122 N -4.15 3.04 -2.88 0.19 3.02 -0.39 -4.73 115.26 109.36 2spm n ASN 122 Ca -0.02 -2.47 -0.12 0.00 -0.03 0.00 0.00 54.58 51.93 2spm n ASN 122 Cb 0.33 -0.32 0.02 0.00 -0.61 0.00 0.00 39.78 39.19 2spm n ASN 122 CO 0.00 0.00 0.00 0.33 -2.62 0.00 0.00 177.26 174.97 2spm n PHE 123 N -0.22 0.11 -1.62 3.10 7.35 -0.60 -4.61 117.46 120.97 2spm n PHE 123 Ca 0.14 -3.08 -0.22 0.00 -0.76 0.00 0.00 57.45 53.53 2spm n PHE 123 Cb 0.58 -0.06 0.15 0.00 0.35 0.00 0.00 39.48 40.51 2spm n PHE 123 CO 0.00 0.00 0.00 0.41 -0.76 0.00 0.00 176.76 176.41 2spm n GLY 124 N 0.07 -1.51 0.24 7.13 0.00 -1.24 -4.64 105.19 105.23 2spm n GLY 124 Ca 0.14 -1.68 0.01 0.00 0.00 0.00 0.00 46.02 44.49 2spm n GLY 124 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2spm h ALA 125 N -1.90 0.79 -0.51 4.61 0.00 -1.99 0.11 119.26 120.37 2spm h ALA 125 Ca -0.32 0.11 -0.10 0.00 0.00 0.00 0.00 54.91 54.60 2spm h ALA 125 Cb 0.88 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.76 2spm h ALA 125 CO 0.22 -0.25 -0.07 -0.44 0.00 0.00 0.00 179.25 178.71 2spm h ASP 126 N 0.34 0.90 -0.16 0.00 3.32 -1.99 -0.78 116.42 118.05 2spm h ASP 126 Ca 0.32 -0.27 -0.11 0.00 0.02 0.00 0.00 57.03 57.00 2spm h ASP 126 Cb 0.45 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.75 2spm h ASP 126 CO -0.36 1.00 -0.25 0.00 -1.72 0.00 0.00 179.24 177.90 2spm h ALA 127 N 1.09 0.98 -0.28 3.45 0.00 -1.81 -0.69 119.26 122.00 2spm h ALA 127 Ca 0.14 -0.36 -0.15 0.00 0.00 0.00 0.00 54.91 54.54 2spm h ALA 127 Cb 0.59 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 2spm h ALA 127 CO 0.04 0.60 -0.43 0.37 0.00 0.00 0.00 179.25 179.83 2spm h GLN 128 N 0.54 0.70 -0.82 0.00 4.15 -0.78 -0.48 115.11 118.43 2spm h GLN 128 Ca 0.07 -0.38 -0.04 0.00 0.77 0.00 0.00 58.65 59.08 2spm h GLN 128 Cb 0.72 0.02 -0.04 0.00 0.21 0.00 0.00 27.48 28.39 2spm h GLN 128 CO 0.06 0.99 0.35 0.78 -1.93 0.00 0.00 178.83 179.08 2spm h GLY 129 N 0.95 1.29 0.90 2.39 0.00 -0.86 0.35 103.07 108.09 2spm h GLY 129 Ca 0.04 -0.68 -0.06 0.00 0.00 0.00 0.00 47.33 46.64 2spm h GLY 129 CO 0.09 0.64 -0.03 0.00 0.00 0.00 0.00 176.54 177.24 2spm h ALA 130 N 1.19 0.43 -0.47 3.60 0.00 -0.83 -0.90 119.26 122.27 2spm h ALA 130 Ca 0.28 -0.26 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 2spm h ALA 130 Cb 0.18 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 2spm h ALA 130 CO -0.03 0.21 -0.01 1.98 0.00 0.00 0.00 179.25 181.40 2spm h MET 131 N 0.36 0.79 -0.64 0.00 1.85 -0.84 -0.46 114.93 115.98 2spm h MET 131 Ca 0.09 -0.22 -0.09 0.00 -0.61 0.00 0.00 59.70 58.87 2spm h MET 131 Cb 0.50 -0.09 -0.02 0.00 0.43 0.00 0.00 31.60 32.41 2spm h MET 131 CO 0.02 0.81 0.06 -0.97 -0.40 0.00 0.00 176.91 176.43 2spm h ASN 132 N 0.74 1.05 0.45 1.39 -1.24 -0.80 0.68 115.58 117.85 2spm h ASN 132 Ca 0.14 -0.27 -0.10 0.00 0.71 0.00 0.00 56.30 56.78 2spm h ASN 132 Cb 0.47 -0.28 -0.01 0.00 0.73 0.00 0.00 38.32 39.22 2spm h ASN 132 CO 0.02 1.07 -0.46 0.11 -1.29 0.00 0.00 177.43 176.88 2spm h LYS 133 N 1.01 0.01 -0.29 6.67 1.57 -0.72 0.34 116.57 125.17 2spm h LYS 133 Ca 0.19 -0.01 -0.09 0.00 -1.87 0.00 0.00 60.65 58.87 2spm h LYS 133 Cb 0.49 -0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.79 2spm h LYS 133 CO 0.02 0.47 -0.19 0.00 -0.57 0.00 0.00 179.45 179.18 2spm h ALA 134 N 1.53 0.41 0.00 3.86 0.00 -0.40 0.33 119.26 124.99 2spm h ALA 134 Ca -0.00 -0.35 -0.12 0.00 0.00 0.00 0.00 54.91 54.43 2spm h ALA 134 Cb 0.82 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.49 2spm h ALA 134 CO 0.06 0.34 -0.58 -0.07 0.00 0.00 0.00 179.25 178.99 2spm h LEU 135 N 0.37 0.00 -0.57 0.00 3.38 -0.43 -1.84 115.31 116.22 2spm h LEU 135 Ca 0.06 0.00 -0.09 0.00 0.09 0.00 0.00 57.88 57.93 2spm h LEU 135 Cb 0.72 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.45 2spm h LEU 135 CO 0.05 0.58 -0.01 -0.33 0.09 0.00 0.00 178.44 178.82 2spm h GLU 136 N 0.00 1.02 -0.22 1.13 5.08 -0.67 -0.87 114.58 120.04 2spm h GLU 136 Ca -0.01 -0.33 0.00 0.00 -1.00 0.00 0.00 59.36 58.02 2spm h GLU 136 Cb 1.16 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 30.31 2spm h GLU 136 CO 0.08 1.02 0.14 1.25 -1.00 0.00 0.00 179.01 180.50 2spm h LEU 137 N 0.91 0.26 -0.03 1.33 5.85 -0.72 0.99 115.31 123.90 2spm h LEU 137 Ca 0.16 -0.02 0.03 0.00 0.84 0.00 0.00 57.88 58.89 2spm h LEU 137 Cb 0.57 -0.07 -0.03 0.00 0.37 0.00 0.00 40.66 41.50 2spm h LEU 137 CO 0.03 0.20 -0.14 0.15 -0.34 0.00 0.00 178.44 178.34 2spm h PHE 138 N 0.29 -0.37 -0.61 1.25 3.57 -1.17 -0.02 116.94 119.88 2spm h PHE 138 Ca 0.08 0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.61 2spm h PHE 138 Cb -0.02 0.17 -0.03 0.00 2.79 0.00 0.00 35.95 38.86 2spm h PHE 138 CO -0.06 -0.21 0.39 0.00 -2.23 0.00 0.00 178.31 176.20 2spm h ARG 139 N -0.22 0.76 -0.46 1.11 3.08 -0.97 -0.61 114.38 117.07 2spm h ARG 139 Ca 0.06 -0.05 -0.09 0.00 0.07 0.00 0.00 59.98 59.97 2spm h ARG 139 Cb 0.30 -0.17 -0.02 0.00 0.08 0.00 0.00 29.97 30.17 2spm h ARG 139 CO -0.16 0.51 -0.06 -0.22 -1.07 0.00 0.00 179.97 178.96 2spm h LYS 140 N 0.79 0.86 -0.22 0.04 3.64 -0.42 0.68 116.57 121.94 2spm h LYS 140 Ca 0.23 -0.31 -0.13 0.00 -1.27 0.00 0.00 60.65 59.18 2spm h LYS 140 Cb -0.05 -0.06 -0.01 0.00 -0.41 0.00 0.00 32.23 31.70 2spm h LYS 140 CO -0.07 0.94 -0.41 -0.44 -2.27 0.00 0.00 179.45 177.20 2spm h ASP 141 N 0.70 0.54 -0.36 4.20 3.32 -0.76 -1.87 116.42 122.19 2spm h ASP 141 Ca 0.12 -0.24 -0.16 0.00 0.02 0.00 0.00 57.03 56.77 2spm h ASP 141 Cb 0.59 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.99 2spm h ASP 141 CO 0.04 0.89 -0.40 0.40 -1.72 0.00 0.00 179.24 178.44 2spm h ILE 142 N 0.42 1.27 -0.39 0.35 1.08 -1.01 -2.41 117.51 116.82 2spm h ILE 142 Ca 0.04 -1.57 -0.07 0.00 -0.39 0.00 0.00 64.86 62.86 2spm h ILE 142 Cb 0.90 1.40 -0.02 0.00 -3.07 0.00 0.00 36.82 36.03 2spm h ILE 142 CO 0.08 0.53 -0.04 0.00 -0.69 0.00 0.00 178.15 178.02 2spm h ALA 143 N 0.79 1.21 -0.24 1.87 0.00 -0.52 0.12 119.26 122.49 2spm h ALA 143 Ca 0.06 -0.25 -0.12 0.00 0.00 0.00 0.00 54.91 54.59 2spm h ALA 143 Cb 0.99 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.61 2spm h ALA 143 CO 0.10 0.52 -0.36 0.00 0.00 0.00 0.00 179.25 179.51 2spm h ALA 144 N 1.36 0.94 -0.31 0.00 0.00 -1.19 -1.82 119.26 118.24 2spm h ALA 144 Ca 0.12 -0.41 -0.15 0.00 0.00 0.00 0.00 54.91 54.47 2spm h ALA 144 Cb 0.44 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.11 2spm h ALA 144 CO 0.02 0.62 -0.39 0.87 0.00 0.00 0.00 179.25 180.37 2spm h LYS 145 N 0.44 0.81 -0.52 0.00 6.56 -0.90 -2.44 116.57 120.53 2spm h LYS 145 Ca 0.05 -0.46 0.10 0.00 -1.06 0.00 0.00 60.65 59.28 2spm h LYS 145 Cb 0.83 0.03 -0.08 0.00 -0.57 0.00 0.00 32.23 32.44 2spm h LYS 145 CO 0.07 1.09 0.02 1.88 -2.06 0.00 0.00 179.45 180.44 2spm h TYR 146 N 0.58 -0.00 -0.52 -1.35 -1.99 -0.43 0.34 116.97 113.60 2spm h TYR 146 Ca 0.04 0.04 -0.00 0.00 2.00 0.00 0.00 58.73 60.80 2spm h TYR 146 Cb 0.98 0.08 -0.03 0.00 2.00 0.00 0.00 36.73 39.76 2spm h TYR 146 CO 0.07 -0.11 0.31 -0.22 -0.00 0.00 0.00 178.16 178.22 2spm h LYS 147 N 0.13 0.72 0.00 4.88 3.64 -1.00 -0.58 116.57 124.36 2spm h LYS 147 Ca 0.26 -0.07 -0.04 0.00 -1.27 0.00 0.00 60.65 59.53 2spm h LYS 147 Cb 0.40 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 32.06 2spm h LYS 147 CO -0.42 0.53 -0.19 0.93 -2.27 0.00 0.00 179.45 178.03 2spm h GLU 148 N 0.70 0.00 0.00 1.90 5.08 -0.88 -2.54 114.58 118.84 2spm h GLU 148 Ca 0.19 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.55 2spm h GLU 148 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 2spm h GLU 148 CO -0.03 0.19 -0.52 1.28 -1.00 0.00 0.00 179.01 178.92 2spm n LEU 149 N -3.73 0.53 0.00 1.33 4.77 0.03 -4.93 117.00 115.00 2spm n LEU 149 Ca -0.02 0.10 0.00 0.00 -0.03 0.00 0.00 56.01 56.07 2spm n LEU 149 Cb 0.30 -0.24 0.00 0.00 -2.33 0.00 0.00 43.42 41.15 2spm n LEU 149 CO 0.33 0.06 0.00 0.61 -1.33 0.00 0.00 177.39 177.06 2spm n GLY 150 N 1.45 0.95 0.24 -0.72 0.00 -0.68 -5.00 105.19 101.42 2spm n GLY 150 Ca 0.05 -0.25 -0.03 0.00 0.00 0.00 0.00 46.02 45.79 2spm n GLY 150 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2spm n TYR 151 N -2.17 0.00 0.00 1.61 9.36 -0.31 -5.02 117.16 120.62 2spm n TYR 151 Ca 0.00 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.22 2spm n TYR 151 Cb 0.01 -0.15 0.00 0.00 -0.63 0.00 0.00 39.34 38.57 2spm n TYR 151 CO 0.00 0.00 0.00 0.94 0.22 0.00 0.00 176.86 178.02 2spm n GLN 152 N -2.76 0.00 0.00 2.98 -0.06 -0.93 -4.90 117.38 111.70 2spm n GLN 152 Ca -0.07 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 54.93 2spm n GLN 152 Cb 0.57 0.00 0.00 0.00 -4.06 0.00 0.00 30.24 26.75 2spm n GLN 152 CO 0.00 0.00 0.00 0.41 -0.20 0.00 0.00 177.06 177.27