#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ch4 s HIS 2 N 0.00 0.95 -0.11 1.45 -3.43 -1.26 -5.08 115.29 107.81 1ch4 s HIS 2 Ca 0.00 -1.51 -0.02 0.00 -0.80 0.00 0.00 55.06 52.73 1ch4 s HIS 2 Cb 0.00 -1.19 -0.03 0.00 -1.43 0.00 0.00 32.58 29.93 1ch4 s HIS 2 CO 0.00 -0.83 -0.04 -0.51 -2.00 0.00 0.00 174.74 171.36 1ch4 s LEU 3 N 1.42 3.31 0.68 5.38 1.43 -1.26 -5.10 118.68 124.53 1ch4 s LEU 3 Ca 0.13 -0.03 -0.10 0.00 -1.03 0.00 0.00 54.13 53.11 1ch4 s LEU 3 Cb -0.20 -1.76 0.01 0.00 0.03 0.00 0.00 46.19 44.27 1ch4 s LEU 3 CO -0.17 0.28 1.05 0.42 0.23 0.00 0.00 176.35 178.16 1ch4 s THR 4 N -0.33 3.52 0.40 5.49 -4.23 -1.26 -4.82 115.64 114.41 1ch4 s THR 4 Ca 0.05 0.35 0.18 0.00 -1.18 0.00 0.00 61.69 61.10 1ch4 s THR 4 Cb -0.12 -3.47 0.39 0.00 1.34 0.00 0.00 72.50 70.64 1ch4 s THR 4 CO 0.02 -0.58 1.79 -0.65 -0.54 0.00 0.00 174.62 174.66 1ch4 h PRO 5 N -0.53 0.38 -0.06 3.99 0.11 -1.99 0.39 132.00 134.29 1ch4 h PRO 5 Ca -0.45 -0.02 -0.10 0.00 0.11 0.00 0.00 66.00 65.53 1ch4 h PRO 5 Cb 1.25 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 32.26 1ch4 h PRO 5 CO 0.63 0.25 -0.44 0.93 -0.21 0.00 0.00 178.00 179.16 1ch4 h GLU 6 N 0.40 0.14 0.12 1.05 3.07 -1.99 -1.86 114.58 115.50 1ch4 h GLU 6 Ca 0.57 -0.07 -0.17 0.00 -0.50 0.00 0.00 59.36 59.20 1ch4 h GLU 6 Cb 1.46 -0.00 0.02 0.00 -0.84 0.00 0.00 28.75 29.38 1ch4 h GLU 6 CO -0.27 0.56 -0.74 0.93 -1.40 0.00 0.00 179.01 178.08 1ch4 h GLU 7 N 0.12 0.26 -0.76 2.33 5.08 -1.33 -2.89 114.58 117.39 1ch4 h GLU 7 Ca 0.01 -0.45 0.07 0.00 -1.00 0.00 0.00 59.36 57.99 1ch4 h GLU 7 Cb 0.83 0.17 -0.06 0.00 0.50 0.00 0.00 28.75 30.18 1ch4 h GLU 7 CO 0.06 1.22 0.44 0.87 -1.00 0.00 0.00 179.01 180.59 1ch4 h LYS 8 N -0.44 0.75 -0.32 2.33 1.57 -1.19 -0.41 116.57 118.85 1ch4 h LYS 8 Ca -0.13 -0.05 -0.07 0.00 -1.87 0.00 0.00 60.65 58.53 1ch4 h LYS 8 Cb 1.57 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 33.70 1ch4 h LYS 8 CO 0.13 0.50 -0.07 0.66 -0.57 0.00 0.00 179.45 180.09 1ch4 h SER 9 N 0.77 0.61 -0.67 0.86 4.64 -1.42 0.22 113.55 118.57 1ch4 h SER 9 Ca 0.35 -0.36 -0.05 0.00 -0.47 0.00 0.00 61.79 61.25 1ch4 h SER 9 Cb 0.25 -0.17 -0.03 0.00 -0.31 0.00 0.00 62.40 62.14 1ch4 h SER 9 CO -0.21 0.83 0.21 0.00 -0.87 0.00 0.00 176.83 176.80 1ch4 h ALA 10 N 0.80 1.08 -0.17 5.18 0.00 -1.30 0.18 119.26 125.04 1ch4 h ALA 10 Ca 0.08 -0.21 -0.21 0.00 0.00 0.00 0.00 54.91 54.56 1ch4 h ALA 10 Cb 0.56 -0.27 0.01 0.00 0.00 0.00 0.00 17.79 18.09 1ch4 h ALA 10 CO 0.03 0.63 -0.73 -0.39 0.00 0.00 0.00 179.25 178.78 1ch4 h VAL 11 N 1.02 1.29 -0.18 0.00 -1.51 -0.91 -2.65 116.25 113.29 1ch4 h VAL 11 Ca 0.22 -1.95 0.05 0.00 -1.23 0.00 0.00 66.70 63.80 1ch4 h VAL 11 Cb 0.29 1.93 -0.06 0.00 -2.13 0.00 0.00 31.29 31.32 1ch4 h VAL 11 CO -0.01 0.62 -0.19 0.74 -1.23 0.00 0.00 177.57 177.50 1ch4 h THR 12 N 0.54 0.50 -0.13 7.19 2.02 -0.82 0.08 112.91 122.28 1ch4 h THR 12 Ca -0.04 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.16 1ch4 h THR 12 Cb 1.35 0.50 -0.02 0.00 -1.74 0.00 0.00 68.15 68.24 1ch4 h THR 12 CO 0.15 0.00 0.01 0.00 0.37 0.00 0.00 175.52 176.05 1ch4 h ALA 13 N 0.85 0.12 -0.11 6.16 0.00 -0.98 -0.91 119.26 124.38 1ch4 h ALA 13 Ca 0.12 0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.10 1ch4 h ALA 13 Cb 0.39 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.17 1ch4 h ALA 13 CO -0.31 -0.44 -0.23 1.25 0.00 0.00 0.00 179.25 179.51 1ch4 h LEU 14 N 0.06 -0.72 -1.48 0.00 7.12 -1.18 -2.22 115.31 116.89 1ch4 h LEU 14 Ca 0.06 0.11 -0.04 0.00 0.13 0.00 0.00 57.88 58.14 1ch4 h LEU 14 Cb 0.06 0.32 -0.01 0.00 -0.53 0.00 0.00 40.66 40.50 1ch4 h LEU 14 CO -0.09 -0.29 -0.07 -0.25 -0.13 0.00 0.00 178.44 177.61 1ch4 h TRP 15 N -0.31 0.26 0.00 1.25 2.91 -0.59 -1.24 115.95 118.23 1ch4 h TRP 15 Ca 0.09 -0.02 -0.00 0.00 1.13 0.00 0.00 58.89 60.09 1ch4 h TRP 15 Cb 0.45 -0.08 -0.00 0.00 -0.51 0.00 0.00 29.16 29.02 1ch4 h TRP 15 CO -0.33 0.33 -0.01 0.78 -1.03 0.00 0.00 178.44 178.19 1ch4 h GLY 16 N 0.65 0.00 -0.56 2.65 0.00 -0.53 -0.93 103.07 104.35 1ch4 h GLY 16 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.38 1ch4 h GLY 16 CO 0.01 0.00 -0.03 0.28 0.00 0.00 0.00 176.54 176.80 1ch4 n LYS 17 N -4.05 1.65 -2.72 4.80 5.02 -0.47 -4.91 118.16 117.48 1ch4 n LYS 17 Ca -0.03 -1.02 -0.42 0.00 -2.02 0.00 0.00 58.31 54.81 1ch4 n LYS 17 Cb 0.09 -1.48 -0.03 0.00 -0.02 0.00 0.00 35.03 33.59 1ch4 n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1ch4 s VAL 18 N -2.06 4.77 -0.77 -0.18 1.01 -0.36 -4.99 120.40 117.83 1ch4 s VAL 18 Ca 0.35 1.96 -0.26 0.00 0.00 0.00 0.00 61.98 64.03 1ch4 s VAL 18 Cb 0.21 -4.28 0.01 0.00 0.00 0.00 0.00 36.38 32.32 1ch4 s VAL 18 CO 0.35 -0.04 1.52 0.21 0.00 0.00 0.00 175.10 177.14 1ch4 s ASN 19 N 1.14 5.90 0.49 3.32 3.84 -1.26 -4.90 114.94 123.48 1ch4 s ASN 19 Ca 0.45 -0.46 0.19 0.00 0.21 0.00 0.00 52.86 53.26 1ch4 s ASN 19 Cb -0.17 -2.55 1.25 0.00 -0.55 0.00 0.00 41.25 39.23 1ch4 s ASN 19 CO 0.14 -2.00 2.07 0.58 -2.79 0.00 0.00 177.10 175.10 1ch4 h VAL 20 N 6.50 0.92 0.86 -5.21 2.07 -1.95 -0.97 116.25 118.47 1ch4 h VAL 20 Ca -0.15 -0.40 -0.04 0.00 0.82 0.00 0.00 66.70 66.93 1ch4 h VAL 20 Cb 1.07 1.22 0.01 0.00 -1.52 0.00 0.00 31.29 32.07 1ch4 h VAL 20 CO 1.29 0.11 -0.41 0.44 0.02 0.00 0.00 177.57 179.01 1ch4 h ASP 21 N 0.00 -0.98 1.06 0.57 3.32 -1.94 -2.85 116.42 115.60 1ch4 h ASP 21 Ca -0.00 0.03 -0.08 0.00 0.02 0.00 0.00 57.03 57.00 1ch4 h ASP 21 Cb 0.21 0.25 -0.01 0.00 0.22 0.00 0.00 39.33 40.01 1ch4 h ASP 21 CO 0.01 -0.64 -0.39 1.05 -1.72 0.00 0.00 179.24 177.55 1ch4 h GLU 22 N -1.28 0.00 0.22 3.56 4.11 -1.89 -3.26 114.58 116.04 1ch4 h GLU 22 Ca -0.12 0.00 -0.30 0.00 0.07 0.00 0.00 59.36 59.01 1ch4 h GLU 22 Cb 0.89 0.00 0.03 0.00 0.50 0.00 0.00 28.75 30.17 1ch4 h GLU 22 CO 0.19 0.39 -1.34 0.28 0.07 0.00 0.00 179.01 178.61 1ch4 h VAL 23 N 0.00 1.31 0.09 -1.06 2.07 -1.23 -3.15 116.25 114.28 1ch4 h VAL 23 Ca -0.00 -2.64 0.00 0.00 0.82 0.00 0.00 66.70 64.88 1ch4 h VAL 23 Cb 1.02 3.06 -0.01 0.00 -1.52 0.00 0.00 31.29 33.85 1ch4 h VAL 23 CO 0.05 0.79 -0.09 1.23 0.02 0.00 0.00 177.57 179.57 1ch4 h GLY 24 N 0.05 -0.18 2.00 2.17 0.00 -1.60 0.31 103.07 105.81 1ch4 h GLY 24 Ca -0.24 0.10 -0.03 0.00 0.00 0.00 0.00 47.33 47.17 1ch4 h GLY 24 CO 0.24 -0.09 -0.12 -1.33 0.00 0.00 0.00 176.54 175.23 1ch4 h GLY 25 N -0.20 0.00 1.30 4.60 0.00 -1.71 -0.58 103.07 106.49 1ch4 h GLY 25 Ca 0.01 0.00 -0.29 0.00 0.00 0.00 0.00 47.33 47.04 1ch4 h GLY 25 CO -0.03 0.00 -1.22 -2.09 0.00 0.00 0.00 176.54 173.21 1ch4 h GLU 26 N 0.00 0.58 0.11 4.80 4.81 -1.44 -0.08 114.58 123.36 1ch4 h GLU 26 Ca -0.00 -0.77 -0.01 0.00 -0.13 0.00 0.00 59.36 58.46 1ch4 h GLU 26 Cb 0.22 0.25 0.00 0.00 0.63 0.00 0.00 28.75 29.85 1ch4 h GLU 26 CO 0.02 1.34 -0.05 0.00 -0.73 0.00 0.00 179.01 179.58 1ch4 h ALA 27 N 0.36 -0.15 -0.45 2.92 0.00 -0.52 -0.31 119.26 121.11 1ch4 h ALA 27 Ca -0.17 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.59 1ch4 h ALA 27 Cb 1.89 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 19.72 1ch4 h ALA 27 CO 0.23 -0.51 0.06 1.25 0.00 0.00 0.00 179.25 180.27 1ch4 h LEU 28 N -0.30 0.65 -0.62 0.00 7.12 -1.17 -2.64 115.31 118.36 1ch4 h LEU 28 Ca -0.02 -0.13 -0.09 0.00 0.13 0.00 0.00 57.88 57.78 1ch4 h LEU 28 Cb 0.24 -0.17 -0.02 0.00 -0.53 0.00 0.00 40.66 40.18 1ch4 h LEU 28 CO 0.03 0.69 0.02 1.23 -0.13 0.00 0.00 178.44 180.28 1ch4 h GLY 29 N 0.91 1.16 1.00 3.75 0.00 -0.75 -2.75 103.07 106.39 1ch4 h GLY 29 Ca 0.14 -0.84 -0.02 0.00 0.00 0.00 0.00 47.33 46.62 1ch4 h GLY 29 CO 0.01 0.77 0.35 3.21 0.00 0.00 0.00 176.54 180.88 1ch4 h ARG 30 N 0.98 0.94 -0.64 4.80 3.08 -0.81 -1.65 114.38 121.08 1ch4 h ARG 30 Ca 0.18 -0.12 0.07 0.00 0.07 0.00 0.00 59.98 60.18 1ch4 h ARG 30 Cb 0.54 -0.18 -0.06 0.00 0.08 0.00 0.00 29.97 30.35 1ch4 h ARG 30 CO 0.03 0.72 0.33 1.25 -1.07 0.00 0.00 179.97 181.23 1ch4 h LEU 31 N 0.91 0.46 -0.29 3.04 5.85 -1.22 0.12 115.31 124.19 1ch4 h LEU 31 Ca 0.23 0.04 -0.20 0.00 0.84 0.00 0.00 57.88 58.79 1ch4 h LEU 31 Cb 0.07 -0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.06 1ch4 h LEU 31 CO -0.03 0.29 -0.78 -0.07 -0.34 0.00 0.00 178.44 177.51 1ch4 h LEU 32 N 0.60 0.65 0.13 2.25 3.38 -1.38 0.75 115.31 121.69 1ch4 h LEU 32 Ca 0.30 -0.44 -0.01 0.00 0.09 0.00 0.00 57.88 57.82 1ch4 h LEU 32 Cb 0.24 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 40.80 1ch4 h LEU 32 CO -0.21 1.21 -0.06 0.58 0.09 0.00 0.00 178.44 180.05 1ch4 h VAL 33 N 0.36 1.05 -0.04 1.22 2.07 -1.06 -3.26 116.25 116.58 1ch4 h VAL 33 Ca -0.05 -1.08 -0.22 0.00 0.82 0.00 0.00 66.70 66.17 1ch4 h VAL 33 Cb 1.38 1.68 0.02 0.00 -1.52 0.00 0.00 31.29 32.85 1ch4 h VAL 33 CO 0.14 0.24 -0.85 0.58 0.02 0.00 0.00 177.57 177.71 1ch4 h VAL 34 N -0.71 1.31 -2.77 2.57 2.07 -0.78 -3.37 116.25 114.57 1ch4 h VAL 34 Ca -0.02 -2.11 -0.67 0.00 0.82 0.00 0.00 66.70 64.72 1ch4 h VAL 34 Cb 0.53 2.32 -0.37 0.00 -1.52 0.00 0.00 31.29 32.24 1ch4 h VAL 34 CO 0.03 0.65 -0.17 -1.22 0.02 0.00 0.00 177.57 176.88 1ch4 n TYR 35 N -3.98 3.51 0.31 1.57 4.01 0.25 -4.95 117.16 117.87 1ch4 n TYR 35 Ca -0.10 -3.86 0.20 0.00 -0.16 0.00 0.00 57.90 53.98 1ch4 n TYR 35 Cb 0.79 -0.88 0.98 0.00 -0.31 0.00 0.00 39.34 39.92 1ch4 n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 1ch4 h PRO 36 N 5.10 0.00 0.00 -0.72 0.13 -1.73 -0.60 132.00 134.17 1ch4 h PRO 36 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 1ch4 h PRO 36 Cb 0.70 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.83 1ch4 h PRO 36 CO 0.93 0.00 0.00 0.11 -0.23 0.00 0.00 178.00 178.81 1ch4 h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -2.32 115.95 113.37 1ch4 h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 1ch4 h TRP 37 Cb 0.15 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.39 1ch4 h TRP 37 CO 0.00 0.00 0.00 1.79 0.09 0.00 0.00 178.44 180.32 1ch4 h THR 38 N 0.00 0.00 -0.05 0.12 1.35 -1.41 -2.82 112.91 110.10 1ch4 h THR 38 Ca 0.00 -0.39 -0.00 0.00 -0.55 0.00 0.00 66.41 65.47 1ch4 h THR 38 Cb 0.30 1.25 -0.00 0.00 -1.73 0.00 0.00 68.15 67.97 1ch4 h THR 38 CO 0.00 0.00 0.02 1.56 -0.25 0.00 0.00 175.52 176.85 1ch4 h GLN 39 N 0.00 0.07 -0.05 4.72 4.20 -1.63 -1.77 115.11 120.64 1ch4 h GLN 39 Ca 0.00 -0.00 0.02 0.00 0.06 0.00 0.00 58.65 58.72 1ch4 h GLN 39 Cb 0.48 -0.01 -0.00 0.00 0.30 0.00 0.00 27.48 28.25 1ch4 h GLN 39 CO 0.00 0.06 0.22 -0.09 -0.67 0.00 0.00 178.83 178.35 1ch4 h ARG 40 N 0.07 0.00 0.00 1.46 2.43 -1.72 0.10 114.38 116.72 1ch4 h ARG 40 Ca 0.02 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.19 1ch4 h ARG 40 Cb 0.02 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.57 1ch4 h ARG 40 CO -0.00 0.00 -0.30 1.19 -1.51 0.00 0.00 179.97 179.35 1ch4 n PHE 41 N -3.14 0.21 -1.73 2.20 3.72 -0.67 -4.22 117.46 113.84 1ch4 n PHE 41 Ca -0.01 0.06 0.04 0.00 -0.05 0.00 0.00 57.45 57.49 1ch4 n PHE 41 Cb 0.30 -0.49 0.06 0.00 -0.94 0.00 0.00 39.48 38.41 1ch4 n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1ch4 n PHE 42 N -1.70 0.00 0.08 1.38 3.72 -0.01 -4.79 117.46 116.13 1ch4 n PHE 42 Ca 0.06 -0.50 0.04 0.00 -0.05 0.00 0.00 57.45 57.00 1ch4 n PHE 42 Cb 0.37 -0.11 0.46 0.00 -0.94 0.00 0.00 39.48 39.26 1ch4 n PHE 42 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 176.76 177.64 1ch4 h GLU 43 N 0.19 0.37 -0.80 -1.08 5.08 -1.64 -1.53 114.58 115.17 1ch4 h GLU 43 Ca -0.03 -0.03 0.23 0.00 -1.00 0.00 0.00 59.36 58.52 1ch4 h GLU 43 Cb 1.30 -0.08 -0.04 0.00 0.50 0.00 0.00 28.75 30.44 1ch4 h GLU 43 CO 0.01 0.29 0.57 0.66 -1.00 0.00 0.00 179.01 179.54 1ch4 h SER 44 N 0.38 0.04 0.35 1.42 4.64 -1.91 -1.22 113.55 117.25 1ch4 h SER 44 Ca 0.10 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.42 1ch4 h SER 44 Cb 0.04 -0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.13 1ch4 h SER 44 CO -0.01 0.02 0.00 -0.26 -0.87 0.00 0.00 176.83 175.70 1ch4 h PHE 45 N 0.04 0.00 0.00 4.77 -1.00 -1.66 -3.48 116.94 115.61 1ch4 h PHE 45 Ca 0.38 0.00 0.00 0.00 2.81 0.00 0.00 57.97 61.16 1ch4 h PHE 45 Cb 1.47 0.00 0.00 0.00 3.61 0.00 0.00 35.95 41.03 1ch4 h PHE 45 CO -0.00 0.00 0.00 0.41 -1.61 0.00 0.00 178.31 177.11 1ch4 n GLY 46 N -0.71 0.18 3.66 -1.45 0.00 -0.46 -4.81 105.19 101.59 1ch4 n GLY 46 Ca -0.01 -1.91 -0.42 0.00 0.00 0.00 0.00 46.02 43.68 1ch4 n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1ch4 s ASP 47 N -4.00 6.95 -0.11 1.61 2.15 -1.26 -4.84 116.67 117.17 1ch4 s ASP 47 Ca 0.00 1.18 0.14 0.00 0.43 0.00 0.00 52.55 54.30 1ch4 s ASP 47 Cb 0.00 -2.47 0.30 0.00 -0.30 0.00 0.00 42.92 40.44 1ch4 s ASP 47 CO 0.00 -0.53 1.15 0.18 -0.17 0.00 0.00 175.17 175.79 1ch4 n LEU 48 N 5.89 1.78 0.07 -1.34 4.77 -1.26 -4.29 117.00 122.62 1ch4 n LEU 48 Ca 0.07 -2.75 0.10 0.00 -0.03 0.00 0.00 56.01 53.40 1ch4 n LEU 48 Cb 0.47 -0.31 0.43 0.00 -2.33 0.00 0.00 43.42 41.68 1ch4 n LEU 48 CO 0.49 0.79 0.82 -1.54 -1.33 0.00 0.00 177.39 176.62 1ch4 n SER 49 N -0.75 0.40 -4.14 -1.43 3.41 -1.26 -4.57 113.62 105.28 1ch4 n SER 49 Ca 0.12 0.59 -0.10 0.00 -0.26 0.00 0.00 58.87 59.22 1ch4 n SER 49 Cb 0.75 -0.68 -0.10 0.00 -0.26 0.00 0.00 64.21 63.93 1ch4 n SER 49 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1ch4 s THR 50 N -3.16 0.07 0.27 6.66 -4.23 -1.26 -5.00 115.64 108.98 1ch4 s THR 50 Ca 0.06 -1.87 -0.01 0.00 -1.18 0.00 0.00 61.69 58.70 1ch4 s THR 50 Cb 0.10 -2.13 0.25 0.00 1.34 0.00 0.00 72.50 72.07 1ch4 s THR 50 CO 0.37 -0.34 1.72 -0.65 -0.54 0.00 0.00 174.62 175.18 1ch4 h PRO 51 N 2.77 0.42 0.33 3.99 0.11 -1.97 -0.42 132.00 137.23 1ch4 h PRO 51 Ca -0.35 -0.03 -0.02 0.00 0.11 0.00 0.00 66.00 65.72 1ch4 h PRO 51 Cb 1.21 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.23 1ch4 h PRO 51 CO 0.56 0.28 -0.16 -0.44 -0.21 0.00 0.00 178.00 178.03 1ch4 h ASP 52 N 0.43 -0.38 -0.48 -2.05 3.32 -1.96 0.43 116.42 115.73 1ch4 h ASP 52 Ca 0.48 -0.05 0.10 0.00 0.02 0.00 0.00 57.03 57.57 1ch4 h ASP 52 Cb 0.81 0.10 -0.10 0.00 0.22 0.00 0.00 39.33 40.35 1ch4 h ASP 52 CO -0.46 -0.18 -0.24 0.00 -1.72 0.00 0.00 179.24 176.64 1ch4 h ALA 53 N 0.09 0.09 0.34 3.45 0.00 -1.82 -0.66 119.26 120.75 1ch4 h ALA 53 Ca -0.05 0.16 -0.02 0.00 0.00 0.00 0.00 54.91 55.01 1ch4 h ALA 53 Cb 0.41 0.57 0.00 0.00 0.00 0.00 0.00 17.79 18.77 1ch4 h ALA 53 CO 0.07 -0.58 -0.16 0.28 0.00 0.00 0.00 179.25 178.86 1ch4 h VAL 54 N -0.13 0.68 0.00 0.00 2.07 -0.48 -2.51 116.25 115.87 1ch4 h VAL 54 Ca 0.22 -0.15 -0.04 0.00 0.82 0.00 0.00 66.70 67.55 1ch4 h VAL 54 Cb 0.48 0.76 -0.01 0.00 -1.52 0.00 0.00 31.29 31.00 1ch4 h VAL 54 CO -0.56 0.03 -0.19 0.24 0.02 0.00 0.00 177.57 177.11 1ch4 h MET 55 N -0.54 0.00 0.00 1.57 2.07 -0.87 -2.13 114.93 115.02 1ch4 h MET 55 Ca -0.05 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.58 1ch4 h MET 55 Cb 0.40 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 30.13 1ch4 h MET 55 CO 0.08 0.19 -0.22 0.78 1.07 0.00 0.00 176.91 178.81 1ch4 h GLY 56 N 1.14 0.00 -5.63 8.32 0.00 -1.06 -3.47 103.07 102.37 1ch4 h GLY 56 Ca -0.00 0.00 -0.56 0.00 0.00 0.00 0.00 47.33 46.77 1ch4 h GLY 56 CO 0.02 0.00 1.12 0.21 0.00 0.00 0.00 176.54 177.90 1ch4 s ASN 57 N -5.41 6.50 0.39 0.19 3.84 -0.80 -4.87 114.94 114.78 1ch4 s ASN 57 Ca 0.07 1.99 0.21 0.00 0.21 0.00 0.00 52.86 55.34 1ch4 s ASN 57 Cb 0.09 -2.53 0.63 0.00 -0.55 0.00 0.00 41.25 38.89 1ch4 s ASN 57 CO 0.67 -1.10 1.70 1.55 -2.79 0.00 0.00 177.10 177.14 1ch4 h PRO 58 N 10.23 0.00 -0.41 0.43 0.13 -1.89 -1.06 132.00 139.43 1ch4 h PRO 58 Ca -0.37 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 64.65 1ch4 h PRO 58 Cb 1.17 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.29 1ch4 h PRO 58 CO 0.97 0.31 -0.18 0.87 -0.23 0.00 0.00 178.00 179.74 1ch4 h LYS 59 N 0.00 0.78 0.14 0.86 1.79 -1.89 0.11 116.57 118.36 1ch4 h LYS 59 Ca -0.00 -0.29 -0.01 0.00 -2.18 0.00 0.00 60.65 58.17 1ch4 h LYS 59 Cb 0.95 -0.05 0.00 0.00 -1.58 0.00 0.00 32.23 31.55 1ch4 h LYS 59 CO 0.04 0.90 -0.07 0.28 -1.08 0.00 0.00 179.45 179.52 1ch4 h VAL 60 N 0.69 0.96 -0.52 0.50 2.07 -1.65 -0.71 116.25 117.59 1ch4 h VAL 60 Ca 0.10 -0.44 0.06 0.00 0.82 0.00 0.00 66.70 67.25 1ch4 h VAL 60 Cb 0.68 1.23 -0.05 0.00 -1.52 0.00 0.00 31.29 31.62 1ch4 h VAL 60 CO 0.05 0.10 0.22 0.11 0.02 0.00 0.00 177.57 178.07 1ch4 h LYS 61 N -0.40 0.41 -0.29 1.57 1.57 -1.02 -0.70 116.57 117.71 1ch4 h LYS 61 Ca -0.02 -0.02 -0.12 0.00 -1.87 0.00 0.00 60.65 58.62 1ch4 h LYS 61 Cb 0.32 -0.09 -0.00 0.00 0.08 0.00 0.00 32.23 32.53 1ch4 h LYS 61 CO 0.03 0.27 -0.29 0.00 -0.57 0.00 0.00 179.45 178.90 1ch4 h ALA 62 N 1.32 0.42 -0.66 3.86 0.00 -0.73 -2.31 119.26 121.16 1ch4 h ALA 62 Ca 0.24 -0.40 -0.06 0.00 0.00 0.00 0.00 54.91 54.69 1ch4 h ALA 62 Cb 0.22 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.90 1ch4 h ALA 62 CO -0.22 0.44 0.19 1.25 0.00 0.00 0.00 179.25 180.91 1ch4 h HIS 63 N 0.44 1.08 -0.78 0.00 -0.00 -0.83 -1.40 115.15 113.67 1ch4 h HIS 63 Ca 0.05 -0.12 0.03 0.00 -0.00 0.00 0.00 60.37 60.33 1ch4 h HIS 63 Cb 0.86 -0.31 -0.04 0.00 -0.00 0.00 0.00 27.41 27.91 1ch4 h HIS 63 CO 0.07 0.88 0.51 0.78 -0.00 0.00 0.00 177.93 180.18 1ch4 h GLY 64 N 0.97 1.09 1.57 5.26 0.00 -1.05 0.10 103.07 111.02 1ch4 h GLY 64 Ca 0.21 -0.38 -0.15 0.00 0.00 0.00 0.00 47.33 47.01 1ch4 h GLY 64 CO -0.00 0.35 -0.52 1.70 0.00 0.00 0.00 176.54 178.07 1ch4 h LYS 65 N 0.98 0.45 -0.86 4.80 3.64 -0.77 -2.25 116.57 122.58 1ch4 h LYS 65 Ca 0.30 -0.27 -0.01 0.00 -1.27 0.00 0.00 60.65 59.40 1ch4 h LYS 65 Cb -0.00 0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 31.80 1ch4 h LYS 65 CO -0.08 0.86 0.50 0.87 -2.27 0.00 0.00 179.45 179.33 1ch4 h LYS 66 N 0.35 1.18 0.34 1.90 6.56 0.16 -2.77 116.57 124.30 1ch4 h LYS 66 Ca 0.01 -0.12 -0.02 0.00 -1.06 0.00 0.00 60.65 59.46 1ch4 h LYS 66 Cb 1.03 -0.24 0.00 0.00 -0.57 0.00 0.00 32.23 32.45 1ch4 h LYS 66 CO 0.09 0.84 -0.17 0.28 -2.06 0.00 0.00 179.45 178.44 1ch4 h VAL 67 N 1.18 0.66 -0.27 0.50 2.07 -0.67 -2.60 116.25 117.13 1ch4 h VAL 67 Ca 0.30 -0.01 -0.04 0.00 0.82 0.00 0.00 66.70 67.77 1ch4 h VAL 67 Cb -0.01 0.67 -0.02 0.00 -1.52 0.00 0.00 31.29 30.41 1ch4 h VAL 67 CO -0.05 0.00 -0.01 -0.07 0.02 0.00 0.00 177.57 177.46 1ch4 h LEU 68 N -0.47 0.38 0.35 2.57 3.38 -1.40 -1.10 115.31 119.01 1ch4 h LEU 68 Ca -0.05 -0.06 -0.00 0.00 0.09 0.00 0.00 57.88 57.86 1ch4 h LEU 68 Cb 0.36 -0.10 -0.03 0.00 0.09 0.00 0.00 40.66 40.98 1ch4 h LEU 68 CO 0.08 0.46 -0.43 1.23 0.09 0.00 0.00 178.44 179.87 1ch4 h GLY 69 N 0.74 -0.98 0.09 0.83 0.00 -1.37 0.15 103.07 102.53 1ch4 h GLY 69 Ca 0.09 0.50 0.16 0.00 0.00 0.00 0.00 47.33 48.07 1ch4 h GLY 69 CO 0.01 -0.32 0.35 0.00 0.00 0.00 0.00 176.54 176.58 1ch4 h ALA 70 N -0.46 1.18 -0.62 3.60 0.00 -1.00 -0.06 119.26 121.91 1ch4 h ALA 70 Ca -0.02 0.12 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 1ch4 h ALA 70 Cb 0.74 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.59 1ch4 h ALA 70 CO -0.11 -0.21 0.29 0.35 0.00 0.00 0.00 179.25 179.57 1ch4 h PHE 71 N 0.47 0.91 -0.42 0.00 3.57 -0.70 0.23 116.94 121.00 1ch4 h PHE 71 Ca 0.45 -0.05 -0.07 0.00 3.53 0.00 0.00 57.97 61.83 1ch4 h PHE 71 Cb 0.72 -0.28 -0.02 0.00 2.79 0.00 0.00 35.95 39.16 1ch4 h PHE 71 CO -0.15 0.70 -0.04 0.77 -2.23 0.00 0.00 178.31 177.36 1ch4 h SER 72 N 0.86 0.67 -0.50 0.41 0.02 0.10 0.48 113.55 115.59 1ch4 h SER 72 Ca 0.21 -0.16 -0.06 0.00 -0.84 0.00 0.00 61.79 60.94 1ch4 h SER 72 Cb 0.14 -0.18 -0.02 0.00 0.14 0.00 0.00 62.40 62.48 1ch4 h SER 72 CO -0.02 0.76 0.09 -0.78 -1.14 0.00 0.00 176.83 175.74 1ch4 h ASP 73 N 0.65 0.84 -0.30 3.07 3.58 -0.70 -0.79 116.42 122.77 1ch4 h ASP 73 Ca 0.13 -0.18 0.01 0.00 0.42 0.00 0.00 57.03 57.41 1ch4 h ASP 73 Cb 0.46 -0.22 -0.02 0.00 1.72 0.00 0.00 39.33 41.27 1ch4 h ASP 73 CO 0.02 0.85 0.17 1.23 -2.88 0.00 0.00 179.24 178.63 1ch4 h GLY 74 N 1.00 0.41 1.90 -0.78 0.00 0.15 -2.74 103.07 102.99 1ch4 h GLY 74 Ca 0.17 -0.13 -0.00 0.00 0.00 0.00 0.00 47.33 47.37 1ch4 h GLY 74 CO 0.01 0.11 0.04 1.41 0.00 0.00 0.00 176.54 178.11 1ch4 h LEU 75 N 0.35 0.12 0.00 3.11 3.38 -0.20 -0.24 115.31 121.83 1ch4 h LEU 75 Ca 0.12 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.08 1ch4 h LEU 75 Cb 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 40.72 1ch4 h LEU 75 CO -0.06 0.12 0.00 0.00 0.09 0.00 0.00 178.44 178.59 1ch4 n ALA 76 N -2.52 1.97 -3.01 1.53 0.00 -0.38 -4.06 120.51 114.04 1ch4 n ALA 76 Ca -0.01 -0.08 -0.14 0.00 0.00 0.00 0.00 53.44 53.20 1ch4 n ALA 76 Cb 0.10 -1.31 0.01 0.00 0.00 0.00 0.00 19.45 18.26 1ch4 n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1ch4 n HIS 77 N -1.36 -0.65 -0.02 0.00 8.25 -0.11 -4.95 115.22 116.38 1ch4 n HIS 77 Ca 0.08 -3.22 0.05 0.00 -0.26 0.00 0.00 57.72 54.37 1ch4 n HIS 77 Cb 0.18 0.21 0.43 0.00 1.12 0.00 0.00 29.99 31.93 1ch4 n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1ch4 h LEU 78 N 2.97 0.46 -0.43 2.41 -0.00 -1.69 -1.30 115.31 117.73 1ch4 h LEU 78 Ca 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 57.88 57.89 1ch4 h LEU 78 Cb 1.03 -0.11 0.00 0.00 -0.00 0.00 0.00 40.66 41.58 1ch4 h LEU 78 CO 0.38 0.33 0.00 -0.90 -0.00 0.00 0.00 178.44 178.25 1ch4 n ASP 79 N -4.47 0.24 -2.86 -0.43 5.75 -1.26 -3.52 116.55 109.99 1ch4 n ASP 79 Ca 0.04 0.59 -0.12 0.00 -0.01 0.00 0.00 54.79 55.29 1ch4 n ASP 79 Cb 0.11 -0.63 0.04 0.00 -1.03 0.00 0.00 41.12 39.61 1ch4 n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 1ch4 n ASN 80 N -1.80 -0.11 -0.19 -1.12 5.15 -0.50 -4.96 115.26 111.74 1ch4 n ASN 80 Ca 0.01 -2.97 -0.07 0.00 -0.60 0.00 0.00 54.58 50.95 1ch4 n ASN 80 Cb 0.10 0.21 0.08 0.00 -0.53 0.00 0.00 39.78 39.64 1ch4 n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1ch4 h LEU 81 N 2.83 0.97 -0.77 1.20 3.38 -1.59 -1.48 115.31 119.86 1ch4 h LEU 81 Ca -0.06 -0.24 -0.07 0.00 0.09 0.00 0.00 57.88 57.60 1ch4 h LEU 81 Cb 1.11 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.58 1ch4 h LEU 81 CO 0.33 0.99 0.17 0.50 0.09 0.00 0.00 178.44 180.52 1ch4 h LYS 82 N 0.93 1.10 -0.04 1.13 3.64 -1.91 -0.39 116.57 121.04 1ch4 h LYS 82 Ca 0.18 -0.26 -0.01 0.00 -1.27 0.00 0.00 60.65 59.29 1ch4 h LYS 82 Cb 0.47 -0.15 -0.00 0.00 -0.41 0.00 0.00 32.23 32.14 1ch4 h LYS 82 CO 0.02 0.97 -0.02 0.78 -2.27 0.00 0.00 179.45 178.93 1ch4 h GLY 83 N 1.08 0.10 0.86 5.01 0.00 -1.92 -2.66 103.07 105.53 1ch4 h GLY 83 Ca 0.22 -0.08 0.04 0.00 0.00 0.00 0.00 47.33 47.50 1ch4 h GLY 83 CO 0.00 0.08 0.62 -0.84 0.00 0.00 0.00 176.54 176.40 1ch4 h THR 84 N -0.29 1.15 -0.29 4.70 2.02 -0.99 -3.27 112.91 115.94 1ch4 h THR 84 Ca 0.01 -0.41 0.00 0.00 0.77 0.00 0.00 66.41 66.78 1ch4 h THR 84 Cb 0.44 -0.15 0.00 0.00 -1.74 0.00 0.00 68.15 66.70 1ch4 h THR 84 CO 0.01 0.22 0.00 0.49 0.37 0.00 0.00 175.52 176.60 1ch4 n PHE 85 N -4.48 0.37 -0.20 3.16 3.72 -0.18 -4.66 117.46 115.19 1ch4 n PHE 85 Ca 0.13 -0.25 -0.02 0.00 -0.05 0.00 0.00 57.45 57.26 1ch4 n PHE 85 Cb 0.10 -0.01 0.05 0.00 -0.94 0.00 0.00 39.48 38.68 1ch4 n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1ch4 h ALA 86 N 3.32 0.31 -0.03 4.37 0.00 -1.53 0.14 119.26 125.85 1ch4 h ALA 86 Ca 0.00 0.22 -0.08 0.00 0.00 0.00 0.00 54.91 55.05 1ch4 h ALA 86 Cb 0.80 0.51 -0.01 0.00 0.00 0.00 0.00 17.79 19.09 1ch4 h ALA 86 CO 0.00 -0.47 -0.34 1.79 0.00 0.00 0.00 179.25 180.22 1ch4 h THR 87 N -0.04 1.26 0.00 0.00 1.35 -1.85 -2.25 112.91 111.38 1ch4 h THR 87 Ca 0.28 -1.22 -0.10 0.00 -0.55 0.00 0.00 66.41 64.82 1ch4 h THR 87 Cb 0.47 1.62 -0.01 0.00 -1.73 0.00 0.00 68.15 68.49 1ch4 h THR 87 CO -0.63 0.35 -0.47 -0.07 -0.25 0.00 0.00 175.52 174.46 1ch4 h LEU 88 N 0.05 0.00 -1.10 3.87 3.38 -1.15 -2.27 115.31 118.09 1ch4 h LEU 88 Ca 0.00 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.99 1ch4 h LEU 88 Cb 0.63 0.00 -0.05 0.00 0.09 0.00 0.00 40.66 41.33 1ch4 h LEU 88 CO 0.05 0.47 0.61 -1.28 0.09 0.00 0.00 178.44 178.37 1ch4 h SER 89 N 0.00 1.04 0.84 -0.43 0.87 -0.33 -1.54 113.55 114.00 1ch4 h SER 89 Ca -0.00 -0.02 -0.24 0.00 -1.23 0.00 0.00 61.79 60.30 1ch4 h SER 89 Cb 1.03 -0.25 -0.02 0.00 -0.44 0.00 0.00 62.40 62.72 1ch4 h SER 89 CO 0.06 0.74 -1.12 -0.33 -0.53 0.00 0.00 176.83 175.65 1ch4 h GLU 90 N 1.22 0.10 0.43 2.24 5.08 -1.34 -1.84 114.58 120.47 1ch4 h GLU 90 Ca 0.35 -0.18 -0.02 0.00 -1.00 0.00 0.00 59.36 58.51 1ch4 h GLU 90 Cb -0.09 0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.23 1ch4 h GLU 90 CO -0.09 1.07 -0.21 1.25 -1.00 0.00 0.00 179.01 180.04 1ch4 h LEU 91 N 0.03 -0.49 -0.40 1.33 6.46 -1.29 0.17 115.31 121.12 1ch4 h LEU 91 Ca -0.07 -0.11 -0.03 0.00 -0.12 0.00 0.00 57.88 57.55 1ch4 h LEU 91 Cb 1.85 0.13 -0.02 0.00 -0.73 0.00 0.00 40.66 41.89 1ch4 h LEU 91 CO 0.16 -0.12 0.12 0.45 -0.62 0.00 0.00 178.44 178.42 1ch4 h HIS 92 N -0.91 0.65 0.04 1.25 3.86 -1.35 0.45 115.15 119.14 1ch4 h HIS 92 Ca -0.06 -0.07 -0.00 0.00 -1.16 0.00 0.00 60.37 59.08 1ch4 h HIS 92 Cb 0.56 -0.19 0.00 0.00 1.06 0.00 0.00 27.41 28.85 1ch4 h HIS 92 CO 0.01 0.61 -0.02 0.00 0.86 0.00 0.00 177.93 179.40 1ch4 h ASP 94 N -0.64 0.46 0.08 0.00 3.32 -0.82 -2.69 116.42 116.13 1ch4 h ASP 94 Ca -0.00 -0.46 -0.30 0.00 0.02 0.00 0.00 57.03 56.28 1ch4 h ASP 94 Cb 0.04 -0.15 -0.02 0.00 0.22 0.00 0.00 39.33 39.42 1ch4 h ASP 94 CO 0.01 1.33 -1.61 0.11 -1.72 0.00 0.00 179.24 177.36 1ch4 h LYS 95 N 0.11 0.17 0.00 3.56 1.57 -0.48 -3.42 116.57 118.09 1ch4 h LYS 95 Ca -0.13 -0.30 0.00 0.00 -1.87 0.00 0.00 60.65 58.36 1ch4 h LYS 95 Cb 1.89 0.11 0.00 0.00 0.08 0.00 0.00 32.23 34.31 1ch4 h LYS 95 CO 0.20 1.14 -1.21 1.28 -0.57 0.00 0.00 179.45 180.28 1ch4 n LEU 96 N -3.91 0.57 -3.70 2.94 4.77 0.15 -4.98 117.00 112.85 1ch4 n LEU 96 Ca -0.30 -0.10 -0.25 0.00 -0.03 0.00 0.00 56.01 55.33 1ch4 n LEU 96 Cb 0.89 -0.06 0.06 0.00 -2.33 0.00 0.00 43.42 41.98 1ch4 n LEU 96 CO 0.34 0.07 0.14 0.54 -1.33 0.00 0.00 177.39 177.15 1ch4 n ARG 97 N -1.96 -6.58 -2.48 3.23 3.00 0.17 -4.92 116.66 107.13 1ch4 n ARG 97 Ca 0.01 0.73 -0.43 0.00 -0.01 0.00 0.00 57.85 58.15 1ch4 n ARG 97 Cb 0.45 -5.66 -0.02 0.00 0.00 0.00 0.00 32.46 27.23 1ch4 n ARG 97 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 1ch4 s VAL 98 N -3.37 4.35 0.19 1.55 1.01 -0.56 -4.95 120.40 118.62 1ch4 s VAL 98 Ca 0.46 1.65 -0.31 0.00 0.00 0.00 0.00 61.98 63.77 1ch4 s VAL 98 Cb -0.21 -4.06 -0.10 0.00 0.00 0.00 0.00 36.38 32.00 1ch4 s VAL 98 CO 0.77 -0.09 1.54 -1.81 0.00 0.00 0.00 175.10 175.52 1ch4 s ASP 99 N 1.65 6.59 0.37 3.32 1.11 -1.26 -4.81 116.67 123.65 1ch4 s ASP 99 Ca 0.53 2.64 0.18 0.00 0.18 0.00 0.00 52.55 56.08 1ch4 s ASP 99 Cb -0.22 -2.60 1.14 0.00 1.07 0.00 0.00 42.92 42.31 1ch4 s ASP 99 CO 0.16 -0.80 1.69 -0.65 1.18 0.00 0.00 175.17 176.75 1ch4 h PRO 100 N 6.38 0.31 0.00 8.23 0.11 -1.98 -1.23 132.00 143.83 1ch4 h PRO 100 Ca -0.43 -0.02 -0.04 0.00 0.11 0.00 0.00 66.00 65.62 1ch4 h PRO 100 Cb 1.21 -0.07 -0.01 0.00 0.11 0.00 0.00 31.00 32.24 1ch4 h PRO 100 CO 0.88 0.21 -0.19 -0.24 -0.21 0.00 0.00 178.00 178.45 1ch4 h VAL 101 N 0.32 0.76 0.00 3.15 3.04 -2.01 -2.24 116.25 119.28 1ch4 h VAL 101 Ca 0.71 -0.75 -0.08 0.00 -1.01 0.00 0.00 66.70 65.57 1ch4 h VAL 101 Cb 1.77 1.46 -0.01 0.00 -2.01 0.00 0.00 31.29 32.49 1ch4 h VAL 101 CO -0.48 0.18 -0.39 0.78 -1.01 0.00 0.00 177.57 176.66 1ch4 h ASN 102 N 0.00 0.00 -0.74 3.17 -0.26 -1.59 -1.11 115.58 115.05 1ch4 h ASN 102 Ca -0.00 0.00 -0.04 0.00 -0.56 0.00 0.00 56.30 55.70 1ch4 h ASN 102 Cb 0.44 0.00 -0.03 0.00 -1.06 0.00 0.00 38.32 37.67 1ch4 h ASN 102 CO 0.02 0.39 0.32 -0.26 -1.06 0.00 0.00 177.43 176.85 1ch4 h PHE 103 N 0.00 1.09 -0.23 1.19 0.04 -1.53 -0.19 116.94 117.30 1ch4 h PHE 103 Ca -0.00 -0.07 -0.13 0.00 2.80 0.00 0.00 57.97 60.56 1ch4 h PHE 103 Cb 0.75 -0.33 -0.01 0.00 2.20 0.00 0.00 35.95 38.56 1ch4 h PHE 103 CO 0.00 0.82 -0.41 -0.22 -0.60 0.00 0.00 178.31 177.90 1ch4 h LYS 104 N 1.05 0.56 -0.45 1.51 3.64 -1.31 -0.78 116.57 120.78 1ch4 h LYS 104 Ca 0.25 -0.29 -0.14 0.00 -1.27 0.00 0.00 60.65 59.20 1ch4 h LYS 104 Cb 0.17 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.98 1ch4 h LYS 104 CO -0.03 0.87 -0.27 -0.07 -2.27 0.00 0.00 179.45 177.69 1ch4 h LEU 105 N 0.46 1.02 0.24 5.20 3.38 -0.71 -1.18 115.31 123.71 1ch4 h LEU 105 Ca 0.04 -0.41 -0.01 0.00 0.09 0.00 0.00 57.88 57.59 1ch4 h LEU 105 Cb 0.91 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 41.38 1ch4 h LEU 105 CO 0.08 1.21 -0.12 0.25 0.09 0.00 0.00 178.44 179.96 1ch4 h LEU 106 N 0.83 -0.27 -0.86 1.67 6.46 -0.94 0.12 115.31 122.31 1ch4 h LEU 106 Ca 0.10 -0.00 0.19 0.00 -0.12 0.00 0.00 57.88 58.04 1ch4 h LEU 106 Cb 0.85 0.07 -0.16 0.00 -0.73 0.00 0.00 40.66 40.70 1ch4 h LEU 106 CO 0.08 -0.18 -0.12 0.28 -0.62 0.00 0.00 178.44 177.88 1ch4 h SER 107 N -0.34 -0.63 -0.60 1.25 0.02 -1.06 0.82 113.55 113.02 1ch4 h SER 107 Ca -0.03 0.25 -0.05 0.00 -0.84 0.00 0.00 61.79 61.11 1ch4 h SER 107 Cb 0.26 0.48 -0.03 0.00 0.14 0.00 0.00 62.40 63.25 1ch4 h SER 107 CO 0.05 -0.27 0.18 -0.74 -1.14 0.00 0.00 176.83 174.91 1ch4 h HIS 108 N 0.03 0.97 -0.07 3.45 -0.00 -0.47 -1.74 115.15 117.31 1ch4 h HIS 108 Ca 0.45 -0.10 -0.10 0.00 -0.00 0.00 0.00 60.37 60.62 1ch4 h HIS 108 Cb 0.76 -0.28 -0.01 0.00 -0.00 0.00 0.00 27.41 27.88 1ch4 h HIS 108 CO -0.58 0.81 -0.41 0.00 -0.00 0.00 0.00 177.93 177.74 1ch4 h LEU 110 N 0.12 0.45 -0.58 0.00 6.46 -0.37 -2.67 115.31 118.73 1ch4 h LEU 110 Ca 0.01 -0.25 -0.10 0.00 -0.12 0.00 0.00 57.88 57.43 1ch4 h LEU 110 Cb 0.79 -0.12 -0.02 0.00 -0.73 0.00 0.00 40.66 40.58 1ch4 h LEU 110 CO 0.06 0.58 -0.02 -0.07 -0.62 0.00 0.00 178.44 178.37 1ch4 h LEU 111 N 0.31 1.02 -1.19 2.25 3.38 -1.31 0.34 115.31 120.10 1ch4 h LEU 111 Ca 0.09 -0.32 0.01 0.00 0.09 0.00 0.00 57.88 57.76 1ch4 h LEU 111 Cb 0.32 -0.28 -0.04 0.00 0.09 0.00 0.00 40.66 40.75 1ch4 h LEU 111 CO 0.00 1.09 0.55 0.58 0.09 0.00 0.00 178.44 180.75 1ch4 h VAL 112 N 0.93 1.20 -0.21 1.22 2.07 -1.48 -1.16 116.25 118.81 1ch4 h VAL 112 Ca 0.16 -0.38 -0.15 0.00 0.82 0.00 0.00 66.70 67.15 1ch4 h VAL 112 Cb 0.58 -0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.35 1ch4 h VAL 112 CO 0.03 0.20 -0.46 0.74 0.02 0.00 0.00 177.57 178.11 1ch4 h THR 113 N 1.10 1.31 -0.62 2.57 2.02 -1.07 -1.85 112.91 116.38 1ch4 h THR 113 Ca 0.31 -1.68 -0.08 0.00 0.77 0.00 0.00 66.41 65.73 1ch4 h THR 113 Cb -0.10 1.84 -0.02 0.00 -1.74 0.00 0.00 68.15 68.12 1ch4 h THR 113 CO -0.07 0.53 0.07 -0.07 0.37 0.00 0.00 175.52 176.35 1ch4 h LEU 114 N 0.39 1.01 -0.77 2.58 3.38 -0.75 -2.13 115.31 119.01 1ch4 h LEU 114 Ca 0.00 -0.27 -0.01 0.00 0.09 0.00 0.00 57.88 57.69 1ch4 h LEU 114 Cb 1.06 -0.27 -0.04 0.00 0.09 0.00 0.00 40.66 41.51 1ch4 h LEU 114 CO 0.10 1.03 0.45 0.00 0.09 0.00 0.00 178.44 180.11 1ch4 h ALA 115 N 1.02 0.99 0.00 1.53 0.00 -1.08 0.72 119.26 122.44 1ch4 h ALA 115 Ca 0.18 -0.10 -0.05 0.00 0.00 0.00 0.00 54.91 54.94 1ch4 h ALA 115 Cb 0.47 -0.31 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1ch4 h ALA 115 CO 0.02 0.47 -0.23 0.00 0.00 0.00 0.00 179.25 179.51 1ch4 h ALA 116 N 1.24 1.23 0.02 0.00 0.00 -1.16 -3.06 119.26 117.53 1ch4 h ALA 116 Ca 0.28 -0.21 -0.33 0.00 0.00 0.00 0.00 54.91 54.64 1ch4 h ALA 116 Cb -0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 17.69 1ch4 h ALA 116 CO -0.05 0.29 -2.01 0.72 0.00 0.00 0.00 179.25 178.21 1ch4 n HIS 117 N -3.70 0.69 -2.82 0.00 -0.00 -0.59 -4.55 115.22 104.24 1ch4 n HIS 117 Ca -0.01 0.22 -0.23 0.00 -0.00 0.00 0.00 57.72 57.70 1ch4 n HIS 117 Cb 0.35 -1.12 -0.02 0.00 -0.00 0.00 0.00 29.99 29.21 1ch4 n HIS 117 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1ch4 n LEU 118 N -3.06 3.44 -0.34 2.41 4.32 0.14 -4.96 117.00 118.95 1ch4 n LEU 118 Ca -0.26 -5.15 0.04 0.00 -0.02 0.00 0.00 56.01 50.62 1ch4 n LEU 118 Cb 1.07 -0.15 0.22 0.00 -1.62 0.00 0.00 43.42 42.94 1ch4 n LEU 118 CO 0.42 2.20 1.25 -0.65 -1.22 0.00 0.00 177.39 179.40 1ch4 h PRO 119 N 2.87 1.05 0.00 3.23 0.11 -1.75 -0.27 132.00 137.24 1ch4 h PRO 119 Ca 0.14 -0.06 -0.09 0.00 0.11 0.00 0.00 66.00 66.10 1ch4 h PRO 119 Cb 0.80 -0.24 -0.01 0.00 0.11 0.00 0.00 31.00 31.66 1ch4 h PRO 119 CO 0.72 0.69 -0.42 0.00 -0.21 0.00 0.00 178.00 178.79 1ch4 h ALA 120 N 1.49 1.20 0.00 -0.75 0.00 -1.93 -3.13 119.26 116.15 1ch4 h ALA 120 Ca 0.43 -0.38 -0.12 0.00 0.00 0.00 0.00 54.91 54.84 1ch4 h ALA 120 Cb 0.26 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.96 1ch4 h ALA 120 CO -0.18 0.53 -1.51 0.39 0.00 0.00 0.00 179.25 178.47 1ch4 n GLU 121 N -3.89 0.63 -2.02 0.00 4.71 -0.22 -4.55 120.64 115.30 1ch4 n GLU 121 Ca -0.01 0.11 -0.42 0.00 -0.01 0.00 0.00 57.16 56.83 1ch4 n GLU 121 Cb 0.47 -1.74 0.00 0.00 -1.01 0.00 0.00 31.44 29.16 1ch4 n GLU 121 CO 0.00 0.00 0.00 0.34 0.09 0.00 0.00 177.13 177.56 1ch4 n PHE 122 N -2.73 3.20 -1.59 -0.32 7.35 -0.56 -4.83 117.46 117.98 1ch4 n PHE 122 Ca -0.09 -2.88 -0.31 0.00 -0.76 0.00 0.00 57.45 53.41 1ch4 n PHE 122 Cb 0.76 -2.24 0.05 0.00 0.35 0.00 0.00 39.48 38.40 1ch4 n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1ch4 s THR 123 N 1.72 3.91 0.39 -2.13 -4.23 -1.26 -4.80 115.64 109.24 1ch4 s THR 123 Ca 0.44 0.62 0.17 0.00 -1.18 0.00 0.00 61.69 61.74 1ch4 s THR 123 Cb 0.12 -3.38 0.38 0.00 1.34 0.00 0.00 72.50 70.96 1ch4 s THR 123 CO -0.04 -0.81 1.78 -0.65 -0.54 0.00 0.00 174.62 174.35 1ch4 h PRO 124 N -0.76 0.41 0.00 3.99 0.11 -1.98 0.68 132.00 134.45 1ch4 h PRO 124 Ca -0.44 -0.02 -0.18 0.00 0.11 0.00 0.00 66.00 65.46 1ch4 h PRO 124 Cb 1.22 -0.09 -0.03 0.00 0.11 0.00 0.00 31.00 32.21 1ch4 h PRO 124 CO 0.57 0.27 -0.85 0.00 -0.21 0.00 0.00 178.00 177.79 1ch4 h ALA 125 N 1.63 0.49 -0.01 -0.75 0.00 -1.97 -0.83 119.26 117.82 1ch4 h ALA 125 Ca 0.59 -0.77 -0.21 0.00 0.00 0.00 0.00 54.91 54.51 1ch4 h ALA 125 Cb 1.43 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 19.08 1ch4 h ALA 125 CO -0.30 1.06 -0.89 0.28 0.00 0.00 0.00 179.25 179.41 1ch4 h VAL 126 N 0.00 1.42 -0.40 0.00 2.07 -1.63 -2.11 116.25 115.61 1ch4 h VAL 126 Ca -0.01 -2.44 -0.00 0.00 0.82 0.00 0.00 66.70 65.07 1ch4 h VAL 126 Cb 1.61 2.38 -0.02 0.00 -1.52 0.00 0.00 31.29 33.73 1ch4 h VAL 126 CO 0.11 0.72 0.24 -0.74 0.02 0.00 0.00 177.57 177.93 1ch4 h HIS 127 N 0.20 0.53 -0.49 1.57 6.17 -0.82 -0.18 115.15 122.13 1ch4 h HIS 127 Ca -0.06 0.00 -0.05 0.00 0.71 0.00 0.00 60.37 60.97 1ch4 h HIS 127 Cb 1.51 -0.17 -0.02 0.00 2.52 0.00 0.00 27.41 31.24 1ch4 h HIS 127 CO 0.05 0.37 0.13 0.00 0.71 0.00 0.00 177.93 179.19 1ch4 h ALA 128 N 1.11 0.65 -0.51 5.26 0.00 -1.04 -0.50 119.26 124.23 1ch4 h ALA 128 Ca 0.14 -0.20 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 1ch4 h ALA 128 Cb -0.01 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1ch4 h ALA 128 CO -0.03 0.34 0.07 0.77 0.00 0.00 0.00 179.25 180.40 1ch4 h SER 129 N 0.68 0.83 0.48 0.00 0.02 -1.25 -2.78 113.55 111.52 1ch4 h SER 129 Ca 0.16 -0.27 -0.16 0.00 -0.84 0.00 0.00 61.79 60.68 1ch4 h SER 129 Cb 0.32 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.63 1ch4 h SER 129 CO 0.00 0.88 -0.68 -0.07 -1.14 0.00 0.00 176.83 175.83 1ch4 h LEU 130 N 0.74 0.20 -0.75 5.07 3.38 -0.84 -2.76 115.31 120.35 1ch4 h LEU 130 Ca 0.15 -0.13 0.02 0.00 0.09 0.00 0.00 57.88 58.02 1ch4 h LEU 130 Cb 0.42 -0.06 -0.04 0.00 0.09 0.00 0.00 40.66 41.06 1ch4 h LEU 130 CO 0.01 0.82 0.48 -0.78 0.09 0.00 0.00 178.44 179.06 1ch4 h ASP 131 N 0.12 0.81 1.49 -0.43 3.58 -0.98 0.49 116.42 121.50 1ch4 h ASP 131 Ca -0.01 -0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.42 1ch4 h ASP 131 Cb 1.21 -0.19 0.00 0.00 1.72 0.00 0.00 39.33 42.07 1ch4 h ASP 131 CO 0.10 0.58 -0.04 0.07 -2.88 0.00 0.00 179.24 177.06 1ch4 h LYS 132 N 0.96 0.00 0.14 0.28 2.10 -1.28 -0.71 116.57 118.07 1ch4 h LYS 132 Ca 0.29 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.93 1ch4 h LYS 132 Cb -0.05 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.29 1ch4 h LYS 132 CO -0.09 0.00 -0.07 0.28 -2.00 0.00 0.00 179.45 177.58 1ch4 h VAL 133 N 0.00 0.94 -0.45 0.07 2.07 -1.21 -2.43 116.25 115.24 1ch4 h VAL 133 Ca 0.00 -1.17 0.04 0.00 0.82 0.00 0.00 66.70 66.39 1ch4 h VAL 133 Cb 0.77 1.57 -0.02 0.00 -1.52 0.00 0.00 31.29 32.08 1ch4 h VAL 133 CO 0.00 0.24 0.30 -0.07 0.02 0.00 0.00 177.57 178.06 1ch4 h LEU 134 N -0.82 0.40 -0.38 2.57 -0.00 -0.89 -0.71 115.31 115.49 1ch4 h LEU 134 Ca -0.02 -0.00 -0.07 0.00 -0.00 0.00 0.00 57.88 57.79 1ch4 h LEU 134 Cb 0.54 -0.09 -0.01 0.00 -0.00 0.00 0.00 40.66 41.09 1ch4 h LEU 134 CO 0.03 0.28 -0.04 0.00 -0.00 0.00 0.00 178.44 178.71 1ch4 h ALA 135 N 1.74 0.51 -0.05 1.53 0.00 -1.10 -1.71 119.26 120.18 1ch4 h ALA 135 Ca 0.19 -0.28 -0.15 0.00 0.00 0.00 0.00 54.91 54.67 1ch4 h ALA 135 Cb 0.16 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1ch4 h ALA 135 CO -0.05 0.32 -0.62 0.77 0.00 0.00 0.00 179.25 179.67 1ch4 h SER 136 N 0.50 0.22 -0.39 0.00 0.02 -0.68 -0.61 113.55 112.61 1ch4 h SER 136 Ca 0.10 -0.13 -0.10 0.00 -0.84 0.00 0.00 61.79 60.83 1ch4 h SER 136 Cb 0.53 -0.06 -0.02 0.00 0.14 0.00 0.00 62.40 62.98 1ch4 h SER 136 CO 0.03 0.78 -0.10 0.58 -1.14 0.00 0.00 176.83 176.99 1ch4 h VAL 137 N 0.14 1.26 -0.17 2.27 2.07 -1.07 -1.58 116.25 119.17 1ch4 h VAL 137 Ca -0.01 -1.17 -0.15 0.00 0.82 0.00 0.00 66.70 66.19 1ch4 h VAL 137 Cb 1.12 1.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.89 1ch4 h VAL 137 CO 0.09 0.41 -0.53 0.28 0.02 0.00 0.00 177.57 177.84 1ch4 h SER 138 N 0.75 0.53 -0.63 0.57 0.02 -0.80 -1.67 113.55 112.32 1ch4 h SER 138 Ca 0.13 -0.28 0.03 0.00 -0.84 0.00 0.00 61.79 60.83 1ch4 h SER 138 Cb 0.59 -0.15 -0.04 0.00 0.14 0.00 0.00 62.40 62.94 1ch4 h SER 138 CO 0.04 0.96 0.39 0.74 -1.14 0.00 0.00 176.83 177.82 1ch4 h THR 139 N 0.38 1.07 -0.33 -2.27 2.02 -0.73 -2.66 112.91 110.39 1ch4 h THR 139 Ca 0.01 -0.26 -0.10 0.00 0.77 0.00 0.00 66.41 66.83 1ch4 h THR 139 Cb 1.05 0.24 -0.01 0.00 -1.74 0.00 0.00 68.15 67.69 1ch4 h THR 139 CO 0.10 0.14 -0.21 0.58 0.37 0.00 0.00 175.52 176.49 1ch4 h VAL 140 N 0.76 1.27 0.00 3.16 2.07 -1.08 -2.76 116.25 119.67 1ch4 h VAL 140 Ca 0.26 -1.27 0.00 0.00 0.82 0.00 0.00 66.70 66.51 1ch4 h VAL 140 Cb 0.03 1.25 0.00 0.00 -1.52 0.00 0.00 31.29 31.04 1ch4 h VAL 140 CO -0.11 0.42 0.00 0.18 0.02 0.00 0.00 177.57 178.08 1ch4 n LEU 141 N -4.13 0.75 -0.90 2.57 4.77 -0.65 -2.76 117.00 116.66 1ch4 n LEU 141 Ca 0.00 0.63 0.08 0.00 -0.03 0.00 0.00 56.01 56.68 1ch4 n LEU 141 Cb 0.41 -0.45 0.24 0.00 -2.33 0.00 0.00 43.42 41.29 1ch4 n LEU 141 CO 0.43 -0.38 0.70 0.35 -1.33 0.00 0.00 177.39 177.16 1ch4 n THR 142 N -2.27 1.97 0.37 -5.08 -2.24 -1.05 -4.49 114.28 101.48 1ch4 n THR 142 Ca 0.04 -1.61 0.14 0.00 -2.27 0.00 0.00 64.05 60.34 1ch4 n THR 142 Cb 0.33 -0.05 0.54 0.00 -2.10 0.00 0.00 70.33 69.04 1ch4 n THR 142 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1ch4 h SER 143 N 2.05 0.00 0.48 3.42 4.64 -1.38 -1.93 113.55 120.84 1ch4 h SER 143 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1ch4 h SER 143 Cb 1.29 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.38 1ch4 h SER 143 CO 0.18 0.00 0.00 0.29 -0.87 0.00 0.00 176.83 176.43 1ch4 n LYS 144 N -2.60 0.03 0.06 4.77 4.76 -1.26 -2.71 118.16 121.21 1ch4 n LYS 144 Ca 0.02 0.23 0.12 0.00 -2.87 0.00 0.00 58.31 55.81 1ch4 n LYS 144 Cb 0.29 -1.50 0.21 0.00 -1.84 0.00 0.00 35.03 32.19 1ch4 n LYS 144 CO 0.00 0.00 0.00 0.66 -1.37 0.00 0.00 177.40 176.69 1ch4 n TYR 145 N -1.47 0.51 -0.09 2.13 4.01 -0.72 -5.03 117.16 116.50 1ch4 n TYR 145 Ca 0.04 0.15 0.00 0.00 -0.16 0.00 0.00 57.90 57.93 1ch4 n TYR 145 Cb 0.17 -0.63 0.00 0.00 -0.31 0.00 0.00 39.34 38.57 1ch4 n TYR 145 CO 0.00 0.00 0.00 0.54 -0.46 0.00 0.00 176.86 176.94