#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bab s HIS 2 N 0.00 2.95 0.08 6.34 5.65 -1.26 -4.52 115.29 124.53 1bab s HIS 2 Ca 0.00 -0.36 0.10 0.00 0.25 0.00 0.00 55.06 55.05 1bab s HIS 2 Cb 0.00 -3.74 -0.03 0.00 -1.18 0.00 0.00 32.58 27.63 1bab s HIS 2 CO 0.00 -1.15 -0.26 -0.51 -0.65 0.00 0.00 174.74 172.17 1bab s LEU 3 N 3.11 2.24 0.75 8.88 1.43 -1.26 -5.12 118.68 128.71 1bab s LEU 3 Ca 0.21 -0.66 -0.11 0.00 -1.03 0.00 0.00 54.13 52.54 1bab s LEU 3 Cb -0.17 -1.22 0.04 0.00 0.03 0.00 0.00 46.19 44.87 1bab s LEU 3 CO 0.14 0.21 1.08 0.42 0.23 0.00 0.00 176.35 178.43 1bab s THR 4 N -0.93 3.53 0.44 5.49 -4.23 -1.26 -4.78 115.64 113.91 1bab s THR 4 Ca 0.12 0.50 0.16 0.00 -1.18 0.00 0.00 61.69 61.29 1bab s THR 4 Cb -0.10 -3.19 0.35 0.00 1.34 0.00 0.00 72.50 70.91 1bab s THR 4 CO 0.04 -0.65 1.94 -0.65 -0.54 0.00 0.00 174.62 174.76 1bab h PRO 5 N -0.95 0.36 -0.35 3.99 0.11 -1.99 0.52 132.00 133.68 1bab h PRO 5 Ca -0.45 -0.02 -0.09 0.00 0.11 0.00 0.00 66.00 65.54 1bab h PRO 5 Cb 1.24 -0.08 -0.01 0.00 0.11 0.00 0.00 31.00 32.26 1bab h PRO 5 CO 0.57 0.24 -0.15 0.93 -0.21 0.00 0.00 178.00 179.37 1bab h GLU 6 N 0.37 0.71 -0.12 1.05 3.07 -1.99 -1.99 114.58 115.68 1bab h GLU 6 Ca 0.34 -0.30 -0.02 0.00 -0.50 0.00 0.00 59.36 58.88 1bab h GLU 6 Cb 0.80 -0.02 -0.00 0.00 -0.84 0.00 0.00 28.75 28.68 1bab h GLU 6 CO -0.10 0.90 0.01 0.93 -1.40 0.00 0.00 179.01 179.36 1bab h GLU 7 N 0.49 0.20 -0.46 2.33 5.08 -1.31 -1.12 114.58 119.79 1bab h GLU 7 Ca 0.08 -0.06 0.05 0.00 -1.00 0.00 0.00 59.36 58.43 1bab h GLU 7 Cb 0.68 -0.02 -0.05 0.00 0.50 0.00 0.00 28.75 29.86 1bab h GLU 7 CO 0.05 0.42 0.18 0.87 -1.00 0.00 0.00 179.01 179.53 1bab h LYS 8 N -0.04 0.36 -0.06 2.33 1.57 -1.07 -1.02 116.57 118.64 1bab h LYS 8 Ca 0.04 -0.02 -0.07 0.00 -1.87 0.00 0.00 60.65 58.73 1bab h LYS 8 Cb 0.32 -0.08 -0.01 0.00 0.08 0.00 0.00 32.23 32.53 1bab h LYS 8 CO 0.00 0.24 -0.27 0.66 -0.57 0.00 0.00 179.45 179.51 1bab h SER 9 N 0.37 0.11 -0.28 0.86 4.64 -1.24 0.01 113.55 118.01 1bab h SER 9 Ca 0.21 -0.03 -0.05 0.00 -0.47 0.00 0.00 61.79 61.45 1bab h SER 9 Cb 0.18 -0.03 -0.01 0.00 -0.31 0.00 0.00 62.40 62.23 1bab h SER 9 CO -0.19 0.39 -0.00 0.00 -0.87 0.00 0.00 176.83 176.15 1bab h ALA 10 N 1.63 0.38 0.50 5.18 0.00 -0.30 -1.21 119.26 125.44 1bab h ALA 10 Ca 0.02 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.68 1bab h ALA 10 Cb 0.54 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 1bab h ALA 10 CO 0.04 0.13 -0.32 0.28 0.00 0.00 0.00 179.25 179.37 1bab h VAL 11 N 0.29 0.34 -0.97 0.00 2.07 -0.72 -2.60 116.25 114.66 1bab h VAL 11 Ca 0.08 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.60 1bab h VAL 11 Cb 0.43 0.34 -0.05 0.00 -1.52 0.00 0.00 31.29 30.49 1bab h VAL 11 CO 0.02 0.00 0.62 0.74 0.02 0.00 0.00 177.57 178.96 1bab h THR 12 N -0.79 1.26 0.27 2.57 2.02 -1.02 -1.61 112.91 115.61 1bab h THR 12 Ca -0.06 -0.50 -0.01 0.00 0.77 0.00 0.00 66.41 66.61 1bab h THR 12 Cb 0.65 -0.15 0.00 0.00 -1.74 0.00 0.00 68.15 66.91 1bab h THR 12 CO 0.05 0.26 -0.13 0.00 0.37 0.00 0.00 175.52 176.07 1bab h ALA 13 N 1.36 -0.36 -0.78 6.16 0.00 -1.15 -1.95 119.26 122.54 1bab h ALA 13 Ca 0.35 -0.09 -0.05 0.00 0.00 0.00 0.00 54.91 55.13 1bab h ALA 13 Cb -0.12 0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 1bab h ALA 13 CO -0.07 -0.69 0.30 1.25 0.00 0.00 0.00 179.25 180.04 1bab h LEU 14 N -0.39 1.08 -1.84 0.00 6.46 -1.40 -2.89 115.31 116.34 1bab h LEU 14 Ca -0.04 -0.18 -0.01 0.00 -0.12 0.00 0.00 57.88 57.54 1bab h LEU 14 Cb 0.30 -0.28 -0.00 0.00 -0.73 0.00 0.00 40.66 39.94 1bab h LEU 14 CO 0.06 0.97 -0.00 -0.25 -0.62 0.00 0.00 178.44 178.60 1bab h TRP 15 N 1.14 0.09 0.00 1.25 2.91 -1.03 -1.05 115.95 119.26 1bab h TRP 15 Ca 0.26 -0.00 -0.00 0.00 1.13 0.00 0.00 58.89 60.27 1bab h TRP 15 Cb 0.23 -0.03 -0.00 0.00 -0.51 0.00 0.00 29.16 28.85 1bab h TRP 15 CO 0.02 0.10 -0.02 0.78 -1.03 0.00 0.00 178.44 178.30 1bab h GLY 16 N 0.22 0.00 -0.93 2.65 0.00 -1.13 -1.53 103.07 102.35 1bab h GLY 16 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.35 1bab h GLY 16 CO 0.00 0.00 -0.09 0.28 0.00 0.00 0.00 176.54 176.73 1bab n LYS 17 N -3.40 1.73 -3.00 4.80 5.02 -0.40 -4.96 118.16 117.95 1bab n LYS 17 Ca -0.03 -1.24 -0.39 0.00 -2.02 0.00 0.00 58.31 54.63 1bab n LYS 17 Cb 0.11 -1.47 -0.06 0.00 -0.02 0.00 0.00 35.03 33.59 1bab n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1bab s VAL 18 N -2.12 4.43 -0.56 -0.18 1.01 -0.58 -5.01 120.40 117.39 1bab s VAL 18 Ca 0.30 1.66 -0.19 0.00 0.00 0.00 0.00 61.98 63.76 1bab s VAL 18 Cb 0.20 -4.12 0.09 0.00 0.00 0.00 0.00 36.38 32.55 1bab s VAL 18 CO 0.38 0.51 0.67 0.21 0.00 0.00 0.00 175.10 176.87 1bab s ASN 19 N -1.04 6.20 0.23 3.32 3.84 -1.26 -4.93 114.94 121.30 1bab s ASN 19 Ca 0.35 -1.26 -0.06 0.00 0.21 0.00 0.00 52.86 52.10 1bab s ASN 19 Cb -0.23 -2.30 0.31 0.00 -0.55 0.00 0.00 41.25 38.49 1bab s ASN 19 CO 0.25 -1.03 1.84 0.58 -2.79 0.00 0.00 177.10 175.95 1bab h VAL 20 N 5.90 1.02 -0.53 -5.21 2.07 -1.94 -0.06 116.25 117.50 1bab h VAL 20 Ca -0.29 -0.30 -0.09 0.00 0.82 0.00 0.00 66.70 66.83 1bab h VAL 20 Cb 1.09 0.05 -0.02 0.00 -1.52 0.00 0.00 31.29 30.89 1bab h VAL 20 CO 1.05 0.16 -0.04 0.44 0.02 0.00 0.00 177.57 179.21 1bab h ASP 21 N 0.89 0.95 0.20 0.57 5.19 -1.91 0.12 116.42 122.42 1bab h ASP 21 Ca 0.35 -0.32 -0.01 0.00 -0.62 0.00 0.00 57.03 56.43 1bab h ASP 21 Cb 0.18 -0.26 0.00 0.00 0.18 0.00 0.00 39.33 39.43 1bab h ASP 21 CO -0.18 1.04 -0.10 -0.08 -3.12 0.00 0.00 179.24 176.81 1bab h GLU 22 N 0.83 -0.26 -0.58 3.56 4.81 -1.82 -2.05 114.58 119.06 1bab h GLU 22 Ca 0.15 0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.37 1bab h GLU 22 Cb 0.58 0.06 -0.03 0.00 0.63 0.00 0.00 28.75 29.99 1bab h GLU 22 CO 0.03 0.04 0.28 0.28 -0.73 0.00 0.00 179.01 178.91 1bab h VAL 23 N -0.56 1.19 0.04 0.32 2.07 -1.05 -1.85 116.25 116.41 1bab h VAL 23 Ca -0.03 -0.54 -0.00 0.00 0.82 0.00 0.00 66.70 66.95 1bab h VAL 23 Cb 0.42 0.44 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 1bab h VAL 23 CO 0.05 0.22 -0.02 1.23 0.02 0.00 0.00 177.57 179.07 1bab h GLY 24 N 0.91 -0.06 1.01 2.17 0.00 -0.82 0.15 103.07 106.44 1bab h GLY 24 Ca 0.20 0.02 -0.01 0.00 0.00 0.00 0.00 47.33 47.55 1bab h GLY 24 CO -0.03 -0.02 0.46 -1.33 0.00 0.00 0.00 176.54 175.62 1bab h GLY 25 N -0.07 1.12 0.90 4.60 0.00 -1.18 -1.78 103.07 106.67 1bab h GLY 25 Ca -0.01 -0.48 -0.05 0.00 0.00 0.00 0.00 47.33 46.80 1bab h GLY 25 CO 0.01 0.46 0.01 -2.09 0.00 0.00 0.00 176.54 174.93 1bab h GLU 26 N 1.06 0.58 -0.25 4.80 4.22 -1.07 -0.70 114.58 123.21 1bab h GLU 26 Ca 0.28 -0.18 -0.07 0.00 0.08 0.00 0.00 59.36 59.46 1bab h GLU 26 Cb -0.02 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 29.17 1bab h GLU 26 CO -0.05 0.70 -0.12 0.00 -2.18 0.00 0.00 179.01 177.36 1bab h ALA 27 N 0.86 0.36 -0.36 2.92 0.00 -0.61 0.47 119.26 122.89 1bab h ALA 27 Ca 0.09 -0.31 -0.05 0.00 0.00 0.00 0.00 54.91 54.64 1bab h ALA 27 Cb 0.43 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 1bab h ALA 27 CO 0.02 0.22 0.03 1.25 0.00 0.00 0.00 179.25 180.77 1bab h LEU 28 N 0.26 0.60 -0.27 0.00 5.85 -1.31 -0.20 115.31 120.23 1bab h LEU 28 Ca 0.06 -0.28 0.02 0.00 0.84 0.00 0.00 57.88 58.51 1bab h LEU 28 Cb 0.63 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 41.48 1bab h LEU 28 CO 0.04 0.73 0.12 1.23 -0.34 0.00 0.00 178.44 180.22 1bab h GLY 29 N 0.44 0.36 1.65 3.75 0.00 -1.08 -2.05 103.07 106.14 1bab h GLY 29 Ca 0.11 -0.09 -0.06 0.00 0.00 0.00 0.00 47.33 47.30 1bab h GLY 29 CO 0.01 0.07 -0.08 3.21 0.00 0.00 0.00 176.54 179.75 1bab h ARG 30 N 0.27 0.43 -0.43 4.80 3.08 -0.73 -1.67 114.38 120.12 1bab h ARG 30 Ca 0.11 -0.10 0.03 0.00 0.07 0.00 0.00 59.98 60.09 1bab h ARG 30 Cb 0.05 -0.06 -0.03 0.00 0.08 0.00 0.00 29.97 30.01 1bab h ARG 30 CO -0.09 0.52 0.23 1.25 -1.07 0.00 0.00 179.97 180.81 1bab h LEU 31 N 0.40 0.35 -1.27 3.04 5.85 -0.66 0.22 115.31 123.24 1bab h LEU 31 Ca 0.08 0.02 -0.08 0.00 0.84 0.00 0.00 57.88 58.74 1bab h LEU 31 Cb 0.39 -0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.36 1bab h LEU 31 CO 0.02 0.25 -0.36 -0.07 -0.34 0.00 0.00 178.44 177.94 1bab h LEU 32 N 0.46 0.00 0.10 2.25 4.07 -0.84 -1.34 115.31 120.01 1bab h LEU 32 Ca 0.18 0.00 -0.21 0.00 0.08 0.00 0.00 57.88 57.93 1bab h LEU 32 Cb 0.07 0.00 0.00 0.00 1.08 0.00 0.00 40.66 41.81 1bab h LEU 32 CO -0.11 0.36 -1.03 0.58 -1.08 0.00 0.00 178.44 177.16 1bab h VAL 33 N 0.00 1.27 -0.02 1.22 2.07 -0.90 -3.30 116.25 116.59 1bab h VAL 33 Ca -0.00 -2.42 -0.23 0.00 0.82 0.00 0.00 66.70 64.87 1bab h VAL 33 Cb 0.66 2.92 0.01 0.00 -1.52 0.00 0.00 31.29 33.35 1bab h VAL 33 CO 0.05 0.66 -0.92 0.58 0.02 0.00 0.00 177.57 177.96 1bab h VAL 34 N -0.48 1.36 -2.86 2.57 2.07 -0.59 -3.37 116.25 114.95 1bab h VAL 34 Ca -0.22 -2.33 -0.61 0.00 0.82 0.00 0.00 66.70 64.36 1bab h VAL 34 Cb 1.59 2.33 -0.41 0.00 -1.52 0.00 0.00 31.29 33.28 1bab h VAL 34 CO 0.06 0.70 -0.68 -1.22 0.02 0.00 0.00 177.57 176.45 1bab n TYR 35 N -3.79 2.12 0.33 1.57 4.01 -0.51 -4.98 117.16 115.91 1bab n TYR 35 Ca -0.07 -4.04 0.22 0.00 -0.16 0.00 0.00 57.90 53.85 1bab n TYR 35 Cb 0.82 -0.38 1.18 0.00 -0.31 0.00 0.00 39.34 40.65 1bab n TYR 35 CO 0.00 0.00 0.00 -1.35 -0.46 0.00 0.00 176.86 175.05 1bab h PRO 36 N 5.41 0.00 0.00 -0.72 0.10 -1.74 -1.22 132.00 133.83 1bab h PRO 36 Ca 0.18 0.00 0.00 0.00 0.10 0.00 0.00 66.00 66.28 1bab h PRO 36 Cb 0.79 0.00 0.00 0.00 0.10 0.00 0.00 31.00 31.89 1bab h PRO 36 CO 0.63 0.00 0.00 0.11 0.10 0.00 0.00 178.00 178.84 1bab h TRP 37 N 0.00 0.00 0.00 0.65 0.09 -1.91 -1.10 115.95 113.68 1bab h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 1bab h TRP 37 Cb 0.04 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.28 1bab h TRP 37 CO 0.00 0.00 0.00 0.25 0.09 0.00 0.00 178.44 178.78 1bab n THR 38 N -3.01 0.91 0.34 0.12 -2.24 -0.46 -2.26 114.28 107.68 1bab n THR 38 Ca -0.01 0.24 0.11 0.00 -2.27 0.00 0.00 64.05 62.12 1bab n THR 38 Cb 0.21 -1.09 0.47 0.00 -2.10 0.00 0.00 70.33 67.82 1bab n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1bab n GLN 39 N -1.91 0.15 0.02 -0.78 6.02 -0.42 -3.60 117.38 116.86 1bab n GLN 39 Ca 0.03 0.45 0.22 0.00 -0.01 0.00 0.00 57.00 57.69 1bab n GLN 39 Cb 0.20 -1.83 0.73 0.00 1.02 0.00 0.00 30.24 30.36 1bab n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1bab h ARG 40 N 0.00 0.00 0.00 -1.09 0.11 -1.66 -1.11 114.38 110.63 1bab h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1bab h ARG 40 Cb 0.26 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.34 1bab h ARG 40 CO 0.00 0.00 -0.56 1.19 0.10 0.00 0.00 179.97 180.70 1bab n PHE 41 N -3.92 0.08 -1.13 4.08 3.72 -1.24 -4.38 117.46 114.68 1bab n PHE 41 Ca 0.10 0.02 0.05 0.00 -0.05 0.00 0.00 57.45 57.57 1bab n PHE 41 Cb 0.70 -0.30 0.23 0.00 -0.94 0.00 0.00 39.48 39.17 1bab n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1bab n PHE 42 N -1.60 0.94 0.32 1.38 3.72 -0.42 -4.71 117.46 117.08 1bab n PHE 42 Ca 0.05 -1.09 0.19 0.00 -0.05 0.00 0.00 57.45 56.55 1bab n PHE 42 Cb 0.35 -0.36 1.05 0.00 -0.94 0.00 0.00 39.48 39.59 1bab n PHE 42 CO 0.00 0.00 0.00 1.05 -0.05 0.00 0.00 176.76 177.76 1bab h GLU 43 N 1.44 0.00 0.00 -1.08 4.11 -1.76 -1.08 114.58 116.20 1bab h GLU 43 Ca 0.07 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.50 1bab h GLU 43 Cb 1.49 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.74 1bab h GLU 43 CO 0.26 0.01 0.00 -1.13 0.07 0.00 0.00 179.01 178.23 1bab n SER 44 N -3.36 0.00 -0.03 3.06 3.41 -1.26 -3.43 113.62 112.00 1bab n SER 44 Ca -0.03 -0.42 0.14 0.00 -0.26 0.00 0.00 58.87 58.30 1bab n SER 44 Cb 0.11 -0.18 0.58 0.00 -0.26 0.00 0.00 64.21 64.46 1bab n SER 44 CO 0.00 0.00 0.00 0.49 -0.16 0.00 0.00 175.04 175.37 1bab n PHE 45 N -1.18 0.00 -0.29 7.33 3.01 -0.41 -5.03 117.46 120.90 1bab n PHE 45 Ca 0.17 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.63 1bab n PHE 45 Cb 0.18 -0.33 0.00 0.00 -0.01 0.00 0.00 39.48 39.32 1bab n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1bab n GLY 46 N 1.40 0.64 3.62 1.37 0.00 -1.22 -4.75 105.19 106.24 1bab n GLY 46 Ca 0.10 -1.65 -0.43 0.00 0.00 0.00 0.00 46.02 44.04 1bab n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1bab s ASP 47 N -4.00 6.21 -0.11 1.61 2.15 -1.26 -4.83 116.67 116.43 1bab s ASP 47 Ca 0.00 1.56 0.14 0.00 0.43 0.00 0.00 52.55 54.68 1bab s ASP 47 Cb 0.00 -2.53 0.29 0.00 -0.30 0.00 0.00 42.92 40.38 1bab s ASP 47 CO 0.00 -1.41 1.15 0.18 -0.17 0.00 0.00 175.17 174.92 1bab n LEU 48 N 9.06 1.86 0.06 -1.34 4.77 -1.26 -4.30 117.00 125.86 1bab n LEU 48 Ca 0.20 -2.81 0.03 0.00 -0.03 0.00 0.00 56.01 53.40 1bab n LEU 48 Cb 0.46 -0.33 0.40 0.00 -2.33 0.00 0.00 43.42 41.62 1bab n LEU 48 CO 0.66 0.80 1.02 0.77 -1.33 0.00 0.00 177.39 179.31 1bab h SER 49 N 0.42 0.35 -5.48 -1.43 4.64 -1.92 -3.44 113.55 106.70 1bab h SER 49 Ca -0.03 -0.04 -0.18 0.00 -0.47 0.00 0.00 61.79 61.07 1bab h SER 49 Cb 1.19 -0.09 -0.13 0.00 -0.31 0.00 0.00 62.40 63.06 1bab h SER 49 CO 0.01 0.37 -0.46 0.42 -0.87 0.00 0.00 176.83 176.31 1bab s THR 50 N -5.09 0.00 0.17 2.95 -4.23 -1.26 -5.02 115.64 103.16 1bab s THR 50 Ca -0.07 -1.81 -0.15 0.00 -1.18 0.00 0.00 61.69 58.48 1bab s THR 50 Cb 0.16 -2.40 0.05 0.00 1.34 0.00 0.00 72.50 71.65 1bab s THR 50 CO 0.73 -0.01 1.77 -0.65 -0.54 0.00 0.00 174.62 175.93 1bab h PRO 51 N 2.51 0.38 -0.71 3.99 0.11 -1.99 0.17 132.00 136.45 1bab h PRO 51 Ca -0.33 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 65.74 1bab h PRO 51 Cb 1.25 -0.08 -0.03 0.00 0.11 0.00 0.00 31.00 32.24 1bab h PRO 51 CO 0.47 0.25 0.38 -0.44 -0.21 0.00 0.00 178.00 178.46 1bab h ASP 52 N 0.39 0.89 -0.75 -2.05 3.32 -1.98 0.53 116.42 116.77 1bab h ASP 52 Ca 0.19 -0.10 -0.06 0.00 0.02 0.00 0.00 57.03 57.08 1bab h ASP 52 Cb 0.12 -0.23 -0.03 0.00 0.22 0.00 0.00 39.33 39.41 1bab h ASP 52 CO -0.15 0.74 0.24 0.00 -1.72 0.00 0.00 179.24 178.35 1bab h ALA 53 N 1.19 1.00 0.11 3.45 0.00 -1.67 -1.19 119.26 122.15 1bab h ALA 53 Ca 0.25 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1bab h ALA 53 Cb 0.05 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 17.55 1bab h ALA 53 CO -0.04 0.67 -0.05 0.28 0.00 0.00 0.00 179.25 180.11 1bab h VAL 54 N 1.12 1.06 0.00 0.00 2.07 -0.18 -1.85 116.25 118.47 1bab h VAL 54 Ca 0.24 -0.69 -0.02 0.00 0.82 0.00 0.00 66.70 67.05 1bab h VAL 54 Cb 0.30 1.49 -0.00 0.00 -1.52 0.00 0.00 31.29 31.56 1bab h VAL 54 CO -0.01 0.17 -0.11 0.24 0.02 0.00 0.00 177.57 177.87 1bab h MET 55 N -0.47 0.00 -0.01 1.57 2.07 -0.80 -2.68 114.93 114.60 1bab h MET 55 Ca -0.02 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.61 1bab h MET 55 Cb 0.39 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 30.12 1bab h MET 55 CO 0.02 0.11 -0.28 0.41 1.07 0.00 0.00 176.91 178.25 1bab n GLY 56 N -1.13 -0.33 3.66 8.32 0.00 -0.46 -4.89 105.19 110.37 1bab n GLY 56 Ca -0.03 -0.48 -0.43 0.00 0.00 0.00 0.00 46.02 45.09 1bab n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1bab s ASN 57 N -2.43 6.81 0.51 1.61 3.84 -0.70 -4.89 114.94 119.69 1bab s ASN 57 Ca 0.24 1.99 0.26 0.00 0.21 0.00 0.00 52.86 55.57 1bab s ASN 57 Cb 0.19 -2.54 1.38 0.00 -0.55 0.00 0.00 41.25 39.73 1bab s ASN 57 CO 0.51 -0.83 2.04 1.55 -2.79 0.00 0.00 177.10 177.59 1bab h PRO 58 N 8.72 0.00 -0.08 0.43 0.13 -1.90 -1.72 132.00 137.58 1bab h PRO 58 Ca -0.34 0.00 -0.23 0.00 -0.87 0.00 0.00 66.00 64.57 1bab h PRO 58 Cb 1.15 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.29 1bab h PRO 58 CO 0.95 0.13 -0.86 0.87 -0.23 0.00 0.00 178.00 178.87 1bab h LYS 59 N 0.00 0.63 0.21 0.86 6.56 -1.90 -0.99 116.57 121.95 1bab h LYS 59 Ca -0.00 -0.58 -0.01 0.00 -1.06 0.00 0.00 60.65 59.00 1bab h LYS 59 Cb 0.38 0.14 0.00 0.00 -0.57 0.00 0.00 32.23 32.18 1bab h LYS 59 CO 0.02 1.19 -0.10 0.28 -2.06 0.00 0.00 179.45 178.78 1bab h VAL 60 N 0.41 0.82 -0.78 0.50 2.07 -1.77 -0.23 116.25 117.25 1bab h VAL 60 Ca -0.07 -0.13 0.05 0.00 0.82 0.00 0.00 66.70 67.37 1bab h VAL 60 Cb 1.48 0.90 -0.06 0.00 -1.52 0.00 0.00 31.29 32.09 1bab h VAL 60 CO 0.16 0.03 0.48 0.11 0.02 0.00 0.00 177.57 178.37 1bab h LYS 61 N -0.35 0.86 -0.49 1.57 1.57 -1.29 0.11 116.57 118.55 1bab h LYS 61 Ca -0.03 -0.05 -0.09 0.00 -1.87 0.00 0.00 60.65 58.61 1bab h LYS 61 Cb 0.27 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 32.37 1bab h LYS 61 CO 0.05 0.57 -0.05 0.00 -0.57 0.00 0.00 179.45 179.45 1bab h ALA 62 N 1.37 0.97 -0.43 3.86 0.00 -0.95 -1.50 119.26 122.57 1bab h ALA 62 Ca 0.34 -0.30 -0.12 0.00 0.00 0.00 0.00 54.91 54.82 1bab h ALA 62 Cb 0.13 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.72 1bab h ALA 62 CO -0.16 0.62 -0.20 1.25 0.00 0.00 0.00 179.25 180.76 1bab h HIS 63 N 0.79 1.03 -0.95 0.00 -0.00 -0.61 -2.54 115.15 112.87 1bab h HIS 63 Ca 0.14 -0.25 0.05 0.00 -0.00 0.00 0.00 60.37 60.31 1bab h HIS 63 Cb 0.55 -0.24 -0.06 0.00 -0.00 0.00 0.00 27.41 27.66 1bab h HIS 63 CO 0.03 1.04 0.61 0.78 -0.00 0.00 0.00 177.93 180.39 1bab h GLY 64 N 0.73 1.42 1.01 5.26 0.00 -0.44 0.31 103.07 111.36 1bab h GLY 64 Ca 0.10 -0.45 -0.04 0.00 0.00 0.00 0.00 47.33 46.94 1bab h GLY 64 CO 0.06 0.34 0.27 0.50 0.00 0.00 0.00 176.54 177.71 1bab h LYS 65 N 1.13 0.98 -0.04 4.80 1.57 -1.16 0.10 116.57 123.95 1bab h LYS 65 Ca 0.40 -0.17 -0.00 0.00 -1.87 0.00 0.00 60.65 59.00 1bab h LYS 65 Cb 0.11 -0.16 -0.00 0.00 0.08 0.00 0.00 32.23 32.26 1bab h LYS 65 CO -0.16 0.81 0.01 -0.22 -0.57 0.00 0.00 179.45 179.33 1bab h LYS 66 N 0.92 0.07 0.14 3.15 3.64 -0.91 0.68 116.57 124.27 1bab h LYS 66 Ca 0.22 -0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.58 1bab h LYS 66 Cb 0.20 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.01 1bab h LYS 66 CO -0.02 0.28 -0.07 0.28 -2.27 0.00 0.00 179.45 177.66 1bab h VAL 67 N -0.16 0.92 0.00 2.00 2.07 -0.91 -2.34 116.25 117.84 1bab h VAL 67 Ca 0.01 -0.22 -0.06 0.00 0.82 0.00 0.00 66.70 67.25 1bab h VAL 67 Cb 0.25 1.06 -0.01 0.00 -1.52 0.00 0.00 31.29 31.07 1bab h VAL 67 CO 0.00 0.05 -0.31 -0.07 0.02 0.00 0.00 177.57 177.27 1bab h LEU 68 N -0.29 0.00 -0.73 2.57 -0.00 -0.99 -1.56 115.31 114.32 1bab h LEU 68 Ca -0.02 0.00 -0.08 0.00 -0.00 0.00 0.00 57.88 57.78 1bab h LEU 68 Cb 0.23 0.00 -0.03 0.00 -0.00 0.00 0.00 40.66 40.86 1bab h LEU 68 CO 0.03 0.31 0.09 1.23 -0.00 0.00 0.00 178.44 180.10 1bab h GLY 69 N 1.76 1.15 0.97 0.83 0.00 -0.66 -0.69 103.07 106.43 1bab h GLY 69 Ca -0.00 -0.76 -0.08 0.00 0.00 0.00 0.00 47.33 46.49 1bab h GLY 69 CO 0.04 0.71 -0.03 0.00 0.00 0.00 0.00 176.54 177.25 1bab h ALA 70 N 1.09 0.58 -0.28 3.60 0.00 -1.05 -1.43 119.26 121.78 1bab h ALA 70 Ca 0.20 -0.29 0.04 0.00 0.00 0.00 0.00 54.91 54.86 1bab h ALA 70 Cb 0.44 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 18.04 1bab h ALA 70 CO 0.01 0.39 0.05 0.35 0.00 0.00 0.00 179.25 180.06 1bab h PHE 71 N 0.60 0.09 -0.48 0.00 3.04 -1.08 -1.62 116.94 117.48 1bab h PHE 71 Ca 0.12 0.02 0.07 0.00 3.98 0.00 0.00 57.97 62.15 1bab h PHE 71 Cb 0.54 0.00 -0.06 0.00 2.56 0.00 0.00 35.95 38.99 1bab h PHE 71 CO 0.04 0.02 0.16 1.03 -2.02 0.00 0.00 178.31 177.54 1bab h SER 72 N 0.16 0.14 -0.18 0.41 0.87 -0.97 -0.13 113.55 113.85 1bab h SER 72 Ca 0.13 0.06 -0.05 0.00 -1.23 0.00 0.00 61.79 60.70 1bab h SER 72 Cb 0.14 0.06 -0.02 0.00 -0.44 0.00 0.00 62.40 62.14 1bab h SER 72 CO -0.17 0.11 -0.04 0.44 -0.53 0.00 0.00 176.83 176.63 1bab h ASP 73 N 0.32 0.45 0.16 6.23 3.32 -0.86 -2.48 116.42 123.57 1bab h ASP 73 Ca 0.23 -0.09 -0.02 0.00 0.02 0.00 0.00 57.03 57.17 1bab h ASP 73 Cb 0.26 -0.12 -0.00 0.00 0.22 0.00 0.00 39.33 39.68 1bab h ASP 73 CO -0.25 0.55 -0.12 1.23 -1.72 0.00 0.00 179.24 178.94 1bab h GLY 74 N 0.84 0.00 2.00 2.75 0.00 -0.06 -2.48 103.07 106.12 1bab h GLY 74 Ca 0.10 0.00 -0.00 0.00 0.00 0.00 0.00 47.33 47.42 1bab h GLY 74 CO 0.02 0.00 -0.01 1.41 0.00 0.00 0.00 176.54 177.95 1bab h LEU 75 N 0.00 0.00 -0.03 3.11 4.07 -1.07 0.11 115.31 121.50 1bab h LEU 75 Ca -0.00 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.96 1bab h LEU 75 Cb 0.23 0.00 0.00 0.00 1.08 0.00 0.00 40.66 41.97 1bab h LEU 75 CO 0.02 0.01 -0.23 0.00 -1.08 0.00 0.00 178.44 177.16 1bab n ALA 76 N -2.11 2.90 -2.34 1.53 0.00 -0.93 -4.04 120.51 115.52 1bab n ALA 76 Ca -0.02 -0.23 -0.16 0.00 0.00 0.00 0.00 53.44 53.03 1bab n ALA 76 Cb 0.16 -1.31 0.03 0.00 0.00 0.00 0.00 19.45 18.34 1bab n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1bab n HIS 77 N -1.44 2.29 0.01 0.00 8.25 0.02 -4.88 115.22 119.47 1bab n HIS 77 Ca 0.07 -2.31 0.20 0.00 -0.26 0.00 0.00 57.72 55.42 1bab n HIS 77 Cb 0.33 -0.28 0.69 0.00 1.12 0.00 0.00 29.99 31.85 1bab n HIS 77 CO 0.00 0.00 0.00 -0.07 0.64 0.00 0.00 176.34 176.91 1bab h LEU 78 N 2.39 0.00 -0.78 2.41 4.07 -1.68 0.89 115.31 122.61 1bab h LEU 78 Ca 0.19 0.00 -0.05 0.00 0.08 0.00 0.00 57.88 58.10 1bab h LEU 78 Cb 1.38 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 43.12 1bab h LEU 78 CO 0.58 0.00 -0.23 0.44 -1.08 0.00 0.00 178.44 178.16 1bab h ASP 79 N 0.00 0.00 -1.77 -0.43 3.32 -1.90 1.87 116.42 117.51 1bab h ASP 79 Ca 0.24 0.00 -0.47 0.00 0.02 0.00 0.00 57.03 56.82 1bab h ASP 79 Cb 0.99 0.00 -0.40 0.00 0.22 0.00 0.00 39.33 40.13 1bab h ASP 79 CO -0.00 0.23 -1.10 -3.20 -1.72 0.00 0.00 179.24 173.44 1bab n ASN 80 N -3.29 1.65 -0.23 6.45 5.15 0.29 -4.56 115.26 120.72 1bab n ASN 80 Ca 0.01 -3.06 -0.07 0.00 -0.60 0.00 0.00 54.58 50.86 1bab n ASN 80 Cb 0.49 -0.58 0.06 0.00 -0.53 0.00 0.00 39.78 39.22 1bab n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1bab h LEU 81 N 2.98 1.04 -0.43 1.20 3.38 -1.66 -2.21 115.31 119.60 1bab h LEU 81 Ca 0.07 -0.25 0.00 0.00 0.09 0.00 0.00 57.88 57.79 1bab h LEU 81 Cb 0.96 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.41 1bab h LEU 81 CO 0.56 1.03 0.28 0.11 0.09 0.00 0.00 178.44 180.51 1bab h LYS 82 N 1.02 0.58 -0.53 1.13 1.57 -1.90 0.12 116.57 118.55 1bab h LYS 82 Ca 0.20 -0.04 -0.08 0.00 -1.87 0.00 0.00 60.65 58.86 1bab h LYS 82 Cb 0.43 -0.13 -0.02 0.00 0.08 0.00 0.00 32.23 32.60 1bab h LYS 82 CO 0.01 0.40 0.03 0.78 -0.57 0.00 0.00 179.45 180.10 1bab h GLY 83 N 0.58 1.00 1.27 3.86 0.00 -1.94 -1.79 103.07 106.05 1bab h GLY 83 Ca 0.16 -0.72 -0.02 0.00 0.00 0.00 0.00 47.33 46.75 1bab h GLY 83 CO -0.03 0.66 0.33 -0.84 0.00 0.00 0.00 176.54 176.66 1bab h THR 84 N 0.80 1.21 -0.50 4.70 2.02 -1.04 -3.10 112.91 117.00 1bab h THR 84 Ca 0.15 -0.58 0.00 0.00 0.77 0.00 0.00 66.41 66.75 1bab h THR 84 Cb 0.49 0.34 0.00 0.00 -1.74 0.00 0.00 68.15 67.24 1bab h THR 84 CO 0.02 0.25 0.00 0.49 0.37 0.00 0.00 175.52 176.65 1bab n PHE 85 N -4.35 0.65 0.00 3.16 3.72 -0.00 -4.72 117.46 115.93 1bab n PHE 85 Ca 0.06 -0.41 -0.09 0.00 -0.05 0.00 0.00 57.45 56.96 1bab n PHE 85 Cb 0.12 -0.01 -0.03 0.00 -0.94 0.00 0.00 39.48 38.63 1bab n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1bab h ALA 86 N 3.55 -0.07 -0.76 4.37 0.00 -1.25 0.18 119.26 125.28 1bab h ALA 86 Ca 0.00 0.05 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 1bab h ALA 86 Cb 0.88 0.30 -0.03 0.00 0.00 0.00 0.00 17.79 18.94 1bab h ALA 86 CO 0.00 -0.60 0.25 1.15 0.00 0.00 0.00 179.25 180.05 1bab h THR 87 N -0.18 1.26 -0.27 0.00 2.02 -1.84 -1.50 112.91 112.40 1bab h THR 87 Ca 0.09 -0.91 -0.08 0.00 0.77 0.00 0.00 66.41 66.28 1bab h THR 87 Cb 0.31 0.42 -0.01 0.00 -1.74 0.00 0.00 68.15 67.13 1bab h THR 87 CO -0.23 0.36 -0.19 -0.07 0.37 0.00 0.00 175.52 175.76 1bab h LEU 88 N 1.13 0.48 0.06 2.58 3.38 -1.80 -0.03 115.31 121.11 1bab h LEU 88 Ca 0.25 -0.14 -0.00 0.00 0.09 0.00 0.00 57.88 58.07 1bab h LEU 88 Cb 0.30 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1bab h LEU 88 CO -0.01 0.68 -0.03 -1.28 0.09 0.00 0.00 178.44 177.89 1bab h SER 89 N 0.44 -0.06 -0.76 -0.43 0.87 -0.11 -0.24 113.55 113.26 1bab h SER 89 Ca 0.07 -0.07 0.05 0.00 -1.23 0.00 0.00 61.79 60.62 1bab h SER 89 Cb 0.58 0.02 -0.05 0.00 -0.44 0.00 0.00 62.40 62.50 1bab h SER 89 CO 0.04 0.03 0.46 -0.33 -0.53 0.00 0.00 176.83 176.50 1bab h GLU 90 N -0.15 0.83 -0.22 2.24 5.08 -1.00 -1.76 114.58 119.60 1bab h GLU 90 Ca -0.01 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.31 1bab h GLU 90 Cb 0.13 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 29.18 1bab h GLU 90 CO 0.01 0.55 0.14 1.25 -1.00 0.00 0.00 179.01 179.96 1bab h LEU 91 N 0.86 0.24 -1.69 1.33 5.85 -0.74 0.15 115.31 121.31 1bab h LEU 91 Ca 0.33 -0.00 -0.02 0.00 0.84 0.00 0.00 57.88 59.02 1bab h LEU 91 Cb 0.13 -0.06 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 1bab h LEU 91 CO -0.16 0.18 -0.04 0.45 -0.34 0.00 0.00 178.44 178.52 1bab h HIS 92 N 0.29 0.14 0.00 1.25 3.86 -0.64 -0.58 115.15 119.47 1bab h HIS 92 Ca 0.08 -0.01 0.00 0.00 -1.16 0.00 0.00 60.37 59.29 1bab h HIS 92 Cb -0.03 -0.04 0.00 0.00 1.06 0.00 0.00 27.41 28.40 1bab h HIS 92 CO -0.07 0.19 -0.01 0.00 0.86 0.00 0.00 177.93 178.91 1bab h ASP 94 N -0.84 0.75 0.00 0.00 3.32 -0.74 -3.11 116.42 115.81 1bab h ASP 94 Ca 0.00 -0.39 -0.23 0.00 0.02 0.00 0.00 57.03 56.44 1bab h ASP 94 Cb 0.01 -0.21 -0.04 0.00 0.22 0.00 0.00 39.33 39.30 1bab h ASP 94 CO 0.00 1.13 -1.85 0.29 -1.72 0.00 0.00 179.24 177.09 1bab n LYS 95 N -3.99 0.97 0.07 3.56 4.76 -0.32 -4.70 118.16 118.51 1bab n LYS 95 Ca -0.03 0.06 0.10 0.00 -2.87 0.00 0.00 58.31 55.56 1bab n LYS 95 Cb 0.60 -1.31 -0.04 0.00 -1.84 0.00 0.00 35.03 32.44 1bab n LYS 95 CO 0.00 0.00 0.00 1.28 -1.37 0.00 0.00 177.40 177.31 1bab n LEU 96 N -2.77 0.71 -3.57 -0.35 4.77 -0.65 -4.99 117.00 110.14 1bab n LEU 96 Ca -0.24 0.28 -0.21 0.00 -0.03 0.00 0.00 56.01 55.81 1bab n LEU 96 Cb 0.82 -0.02 0.07 0.00 -2.33 0.00 0.00 43.42 41.96 1bab n LEU 96 CO 0.19 -0.11 0.10 1.41 -1.33 0.00 0.00 177.39 177.65 1bab n HIS 97 N -2.64 -2.28 -3.44 -1.77 8.25 -0.01 -4.96 115.22 108.37 1bab n HIS 97 Ca -0.02 0.93 -0.38 0.00 -0.26 0.00 0.00 57.72 57.98 1bab n HIS 97 Cb 0.60 -4.82 -0.09 0.00 1.12 0.00 0.00 29.99 26.80 1bab n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1bab s VAL 98 N -3.42 5.21 0.14 1.59 1.01 0.08 -5.03 120.40 119.99 1bab s VAL 98 Ca 0.18 0.52 -0.31 0.00 0.00 0.00 0.00 61.98 62.37 1bab s VAL 98 Cb -0.08 -3.67 -0.10 0.00 0.00 0.00 0.00 36.38 32.53 1bab s VAL 98 CO 0.76 0.21 1.76 -0.62 0.00 0.00 0.00 175.10 177.21 1bab s ASP 99 N 1.44 6.45 0.29 3.32 -1.08 -1.26 -4.77 116.67 121.07 1bab s ASP 99 Ca 0.14 2.74 0.20 0.00 -0.52 0.00 0.00 52.55 55.11 1bab s ASP 99 Cb -0.15 -2.58 1.08 0.00 -1.46 0.00 0.00 42.92 39.81 1bab s ASP 99 CO 0.09 -0.97 1.61 -2.65 0.52 0.00 0.00 175.17 173.77 1bab n PRO 100 N 5.14 0.13 0.05 4.34 -0.02 -1.26 -1.61 135.00 141.76 1bab n PRO 100 Ca 0.17 0.62 0.08 0.00 -2.02 0.00 0.00 63.50 62.35 1bab n PRO 100 Cb 0.38 -1.92 0.52 0.00 -0.02 0.00 0.00 33.50 32.45 1bab n PRO 100 CO 0.00 0.00 0.00 1.49 1.98 0.00 0.00 175.50 178.97 1bab h GLU 101 N 0.00 0.33 -0.62 -0.52 4.57 -1.98 -1.61 114.58 114.74 1bab h GLU 101 Ca 0.00 -0.02 0.04 0.00 -1.18 0.00 0.00 59.36 58.20 1bab h GLU 101 Cb 0.01 -0.07 -0.04 0.00 -0.16 0.00 0.00 28.75 28.49 1bab h GLU 101 CO 0.00 0.22 0.41 -0.91 -1.18 0.00 0.00 179.01 177.55 1bab h ASN 102 N 0.34 0.60 -0.56 1.04 4.21 -1.67 -1.41 115.58 118.13 1bab h ASN 102 Ca 0.15 -0.00 -0.07 0.00 1.21 0.00 0.00 56.30 57.58 1bab h ASN 102 Cb 0.16 -0.13 -0.03 0.00 -1.12 0.00 0.00 38.32 37.20 1bab h ASN 102 CO -0.03 0.40 0.10 -0.26 -1.29 0.00 0.00 177.43 176.35 1bab h PHE 103 N 0.69 1.01 -0.38 1.19 0.04 -1.48 -0.54 116.94 117.46 1bab h PHE 103 Ca 0.26 -0.13 -0.11 0.00 2.80 0.00 0.00 57.97 60.80 1bab h PHE 103 Cb 0.16 -0.28 -0.01 0.00 2.20 0.00 0.00 35.95 38.01 1bab h PHE 103 CO -0.00 0.86 -0.17 0.00 -0.60 0.00 0.00 178.31 178.40 1bab h ARG 104 N 0.91 0.79 -0.42 1.51 3.08 -1.28 -1.14 114.38 117.83 1bab h ARG 104 Ca 0.19 -0.34 -0.01 0.00 0.07 0.00 0.00 59.98 59.88 1bab h ARG 104 Cb 0.40 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 30.40 1bab h ARG 104 CO 0.01 0.96 0.22 -0.07 -1.07 0.00 0.00 179.97 180.02 1bab h LEU 105 N 0.60 0.54 -0.67 3.04 3.38 -1.18 -1.50 115.31 119.52 1bab h LEU 105 Ca 0.09 -0.11 -0.01 0.00 0.09 0.00 0.00 57.88 57.94 1bab h LEU 105 Cb 0.72 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 41.30 1bab h LEU 105 CO 0.05 0.50 0.38 0.25 0.09 0.00 0.00 178.44 179.72 1bab h LEU 106 N 0.55 0.83 -0.75 1.67 5.85 -1.01 -0.69 115.31 121.75 1bab h LEU 106 Ca 0.15 -0.08 0.03 0.00 0.84 0.00 0.00 57.88 58.82 1bab h LEU 106 Cb 0.09 -0.21 -0.05 0.00 0.37 0.00 0.00 40.66 40.87 1bab h LEU 106 CO -0.02 0.67 0.48 1.23 -0.34 0.00 0.00 178.44 180.45 1bab h GLY 107 N 0.92 1.09 1.42 3.75 0.00 -0.89 0.22 103.07 109.58 1bab h GLY 107 Ca 0.24 -0.36 -0.13 0.00 0.00 0.00 0.00 47.33 47.07 1bab h GLY 107 CO -0.04 0.31 -0.37 3.43 0.00 0.00 0.00 176.54 179.87 1bab h ASN 108 N 0.93 0.68 -0.46 0.19 2.35 -0.63 -1.85 115.58 116.78 1bab h ASN 108 Ca 0.30 -0.29 -0.09 0.00 -0.55 0.00 0.00 56.30 55.67 1bab h ASN 108 Cb 0.02 -0.19 -0.02 0.00 0.05 0.00 0.00 38.32 38.18 1bab h ASN 108 CO -0.11 0.98 -0.02 0.58 -1.65 0.00 0.00 177.43 177.21 1bab h VAL 109 N 0.54 1.26 -0.45 2.81 2.07 -0.57 -2.06 116.25 119.84 1bab h VAL 109 Ca 0.05 -1.10 -0.00 0.00 0.82 0.00 0.00 66.70 66.47 1bab h VAL 109 Cb 0.88 0.88 -0.02 0.00 -1.52 0.00 0.00 31.29 31.51 1bab h VAL 109 CO 0.08 0.39 0.28 0.25 0.02 0.00 0.00 177.57 178.59 1bab h LEU 110 N 0.82 0.53 -0.59 2.57 5.85 -0.27 0.61 115.31 124.84 1bab h LEU 110 Ca 0.15 -0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.83 1bab h LEU 110 Cb 0.52 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 41.39 1bab h LEU 110 CO 0.03 0.42 0.38 0.58 -0.34 0.00 0.00 178.44 179.51 1bab h VAL 111 N 0.60 1.16 -0.91 1.05 2.07 -1.07 -0.25 116.25 118.91 1bab h VAL 111 Ca 0.16 -0.30 0.01 0.00 0.82 0.00 0.00 66.70 67.39 1bab h VAL 111 Cb -0.03 0.30 -0.04 0.00 -1.52 0.00 0.00 31.29 30.00 1bab h VAL 111 CO -0.03 0.15 0.59 0.00 0.02 0.00 0.00 177.57 178.30 1bab h VAL 113 N 1.23 1.22 -0.65 0.00 2.07 -0.20 -0.30 116.25 119.62 1bab h VAL 113 Ca 0.33 -0.70 0.01 0.00 0.82 0.00 0.00 66.70 67.15 1bab h VAL 113 Cb -0.12 0.77 -0.03 0.00 -1.52 0.00 0.00 31.29 30.39 1bab h VAL 113 CO -0.07 0.26 0.43 -0.07 0.02 0.00 0.00 177.57 178.14 1bab h LEU 114 N 0.65 0.75 -0.75 2.57 3.38 -0.83 0.19 115.31 121.27 1bab h LEU 114 Ca 0.16 -0.02 0.01 0.00 0.09 0.00 0.00 57.88 58.11 1bab h LEU 114 Cb 0.23 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 40.76 1bab h LEU 114 CO -0.01 0.55 0.49 0.00 0.09 0.00 0.00 178.44 179.56 1bab h ALA 115 N 1.23 0.95 -0.49 1.53 0.00 -0.85 0.23 119.26 121.86 1bab h ALA 115 Ca 0.24 -0.06 -0.13 0.00 0.00 0.00 0.00 54.91 54.96 1bab h ALA 115 Cb -0.09 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 17.38 1bab h ALA 115 CO -0.05 0.38 -0.20 1.25 0.00 0.00 0.00 179.25 180.63 1bab h HIS 116 N 1.02 1.15 -0.36 0.00 -0.00 -0.46 -0.36 115.15 116.15 1bab h HIS 116 Ca 0.27 -0.27 -0.11 0.00 -0.00 0.00 0.00 60.37 60.26 1bab h HIS 116 Cb -0.10 -0.27 -0.01 0.00 -0.00 0.00 0.00 27.41 27.03 1bab h HIS 116 CO -0.02 1.10 -0.22 0.45 -0.00 0.00 0.00 177.93 179.25 1bab h HIS 117 N 0.87 0.90 0.00 5.26 -0.00 -0.23 -3.34 115.15 118.61 1bab h HIS 117 Ca 0.12 -0.24 0.00 0.00 -0.00 0.00 0.00 60.37 60.25 1bab h HIS 117 Cb 0.78 -0.20 0.00 0.00 -0.00 0.00 0.00 27.41 27.99 1bab h HIS 117 CO 0.05 0.99 -1.13 1.19 -0.00 0.00 0.00 177.93 179.03 1bab n PHE 118 N -4.26 0.00 -0.84 2.45 3.72 0.78 -5.05 117.46 114.26 1bab n PHE 118 Ca -0.02 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.38 1bab n PHE 118 Cb 0.44 -0.07 0.00 0.00 -0.94 0.00 0.00 39.48 38.91 1bab n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1bab n GLY 119 N 1.46 3.17 0.33 1.37 0.00 -0.15 -2.04 105.19 109.33 1bab n GLY 119 Ca 0.03 -0.13 0.19 0.00 0.00 0.00 0.00 46.02 46.10 1bab n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1bab h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.97 0.63 116.57 118.94 1bab h LYS 120 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1bab h LYS 120 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 1bab h LYS 120 CO 0.00 0.00 0.00 0.93 -2.00 0.00 0.00 179.45 178.38 1bab h GLU 121 N 0.00 0.00 -3.78 0.07 5.08 -1.81 -3.30 114.58 110.84 1bab h GLU 121 Ca 0.03 0.00 -0.74 0.00 -1.00 0.00 0.00 59.36 57.64 1bab h GLU 121 Cb 0.26 0.00 -0.12 0.00 0.50 0.00 0.00 28.75 29.39 1bab h GLU 121 CO -0.00 0.00 2.29 0.34 -1.00 0.00 0.00 179.01 180.64 1bab n PHE 122 N -2.84 3.27 -1.16 4.33 7.35 0.21 -4.93 117.46 123.68 1bab n PHE 122 Ca 0.01 -2.88 -0.29 0.00 -0.76 0.00 0.00 57.45 53.53 1bab n PHE 122 Cb 0.28 -2.15 0.16 0.00 0.35 0.00 0.00 39.48 38.12 1bab n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1bab s THR 123 N 1.33 2.38 0.22 -2.13 -4.23 -1.25 -4.68 115.64 107.29 1bab s THR 123 Ca 0.42 0.12 -0.07 0.00 -1.18 0.00 0.00 61.69 60.98 1bab s THR 123 Cb 0.10 -2.59 0.18 0.00 1.34 0.00 0.00 72.50 71.52 1bab s THR 123 CO -0.02 -0.16 1.73 -0.65 -0.54 0.00 0.00 174.62 174.98 1bab h PRO 124 N -1.73 0.40 -0.65 3.99 0.11 -1.94 0.38 132.00 132.56 1bab h PRO 124 Ca -0.52 -0.02 -0.06 0.00 0.11 0.00 0.00 66.00 65.51 1bab h PRO 124 Cb 1.30 -0.09 -0.03 0.00 0.11 0.00 0.00 31.00 32.30 1bab h PRO 124 CO 0.56 0.26 0.19 -1.35 -0.21 0.00 0.00 178.00 177.45 1bab h PRO 125 N 0.41 1.02 -0.30 1.05 0.11 -1.99 -1.17 132.00 131.13 1bab h PRO 125 Ca 0.35 -0.23 -0.02 0.00 0.11 0.00 0.00 66.00 66.21 1bab h PRO 125 Cb 0.49 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 31.44 1bab h PRO 125 CO -0.36 0.90 0.11 0.28 -0.21 0.00 0.00 178.00 178.72 1bab h VAL 126 N 0.95 1.19 -0.31 3.15 2.07 -1.67 -2.02 116.25 119.62 1bab h VAL 126 Ca 0.21 -0.60 0.06 0.00 0.82 0.00 0.00 66.70 67.18 1bab h VAL 126 Cb 0.32 1.02 -0.05 0.00 -1.52 0.00 0.00 31.29 31.05 1bab h VAL 126 CO -0.00 0.21 -0.04 -0.61 0.02 0.00 0.00 177.57 177.15 1bab h GLN 127 N 0.34 0.04 -0.69 1.57 4.15 -0.73 -1.08 115.11 118.71 1bab h GLN 127 Ca 0.10 -0.00 0.11 0.00 0.77 0.00 0.00 58.65 59.62 1bab h GLN 127 Cb 0.22 -0.01 -0.08 0.00 0.21 0.00 0.00 27.48 27.82 1bab h GLN 127 CO -0.01 0.03 0.30 0.00 -1.93 0.00 0.00 178.83 177.23 1bab h ALA 128 N 1.29 0.95 -0.23 3.38 0.00 -0.94 0.26 119.26 123.97 1bab h ALA 128 Ca 0.15 0.08 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 1bab h ALA 128 Cb 0.21 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.01 1bab h ALA 128 CO -0.28 -0.13 0.10 0.00 0.00 0.00 0.00 179.25 178.94 1bab h ALA 129 N 1.46 0.30 -0.07 0.00 0.00 -0.91 -2.31 119.26 117.72 1bab h ALA 129 Ca 0.36 -0.10 -0.07 0.00 0.00 0.00 0.00 54.91 55.09 1bab h ALA 129 Cb 0.44 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1bab h ALA 129 CO -0.31 -0.12 -0.28 1.88 0.00 0.00 0.00 179.25 180.41 1bab h TYR 130 N 0.23 0.14 -0.78 0.00 0.05 -0.22 -2.18 116.97 114.21 1bab h TYR 130 Ca 0.08 -0.03 -0.01 0.00 0.05 0.00 0.00 58.73 58.82 1bab h TYR 130 Cb 0.15 -0.04 -0.04 0.00 1.01 0.00 0.00 36.73 37.81 1bab h TYR 130 CO -0.02 0.41 0.45 1.96 -1.05 0.00 0.00 178.16 179.91 1bab h GLN 131 N 0.12 1.07 -0.51 4.88 1.08 -0.22 0.13 115.11 121.66 1bab h GLN 131 Ca 0.02 -0.11 -0.02 0.00 -1.45 0.00 0.00 58.65 57.09 1bab h GLN 131 Cb 0.57 -0.22 -0.02 0.00 -0.05 0.00 0.00 27.48 27.76 1bab h GLN 131 CO 0.04 0.77 0.25 0.87 -0.95 0.00 0.00 178.83 179.82 1bab h LYS 132 N 1.07 0.72 -0.02 1.46 1.57 -0.94 -0.48 116.57 119.94 1bab h LYS 132 Ca 0.28 -0.10 -0.00 0.00 -1.87 0.00 0.00 60.65 58.96 1bab h LYS 132 Cb -0.01 -0.13 -0.00 0.00 0.08 0.00 0.00 32.23 32.17 1bab h LYS 132 CO -0.05 0.59 0.01 0.28 -0.57 0.00 0.00 179.45 179.71 1bab h VAL 133 N 0.67 1.11 -0.51 0.50 2.07 -0.95 0.47 116.25 119.61 1bab h VAL 133 Ca 0.18 -0.32 -0.06 0.00 0.82 0.00 0.00 66.70 67.31 1bab h VAL 133 Cb 0.10 1.28 -0.02 0.00 -1.52 0.00 0.00 31.29 31.13 1bab h VAL 133 CO -0.02 0.09 0.07 1.62 0.02 0.00 0.00 177.57 179.34 1bab h VAL 134 N -0.09 1.23 -0.31 2.57 3.04 -0.88 0.91 116.25 122.72 1bab h VAL 134 Ca 0.01 -0.90 -0.14 0.00 -1.01 0.00 0.00 66.70 64.66 1bab h VAL 134 Cb 0.13 0.76 -0.01 0.00 -2.01 0.00 0.00 31.29 30.16 1bab h VAL 134 CO -0.00 0.33 -0.36 0.00 -1.01 0.00 0.00 177.57 176.52 1bab h ALA 135 N 1.30 0.77 -0.39 3.17 0.00 -0.95 -1.87 119.26 121.30 1bab h ALA 135 Ca 0.16 -0.43 -0.02 0.00 0.00 0.00 0.00 54.91 54.63 1bab h ALA 135 Cb 0.37 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.02 1bab h ALA 135 CO 0.01 0.65 0.19 0.78 0.00 0.00 0.00 179.25 180.88 1bab h GLY 136 N 0.96 0.61 0.97 0.00 0.00 -0.12 -0.85 103.07 104.63 1bab h GLY 136 Ca 0.06 -0.30 -0.04 0.00 0.00 0.00 0.00 47.33 47.04 1bab h GLY 136 CO 0.08 0.29 0.14 -2.08 0.00 0.00 0.00 176.54 174.97 1bab h VAL 137 N 0.49 1.23 -0.69 4.60 2.07 -0.78 -0.70 116.25 122.47 1bab h VAL 137 Ca 0.13 -0.79 -0.01 0.00 0.82 0.00 0.00 66.70 66.85 1bab h VAL 137 Cb 0.12 0.81 -0.03 0.00 -1.52 0.00 0.00 31.29 30.67 1bab h VAL 137 CO -0.02 0.29 0.39 0.00 0.02 0.00 0.00 177.57 178.25 1bab h ALA 138 N 1.01 0.89 -0.56 1.67 0.00 -1.16 0.31 119.26 121.41 1bab h ALA 138 Ca 0.16 -0.10 -0.11 0.00 0.00 0.00 0.00 54.91 54.85 1bab h ALA 138 Cb 0.29 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 1bab h ALA 138 CO -0.00 0.39 -0.09 -0.91 0.00 0.00 0.00 179.25 178.64 1bab h ASN 139 N 0.95 1.05 -0.58 0.00 -0.26 -0.99 -1.95 115.58 113.80 1bab h ASN 139 Ca 0.25 -0.34 -0.10 0.00 -0.56 0.00 0.00 56.30 55.55 1bab h ASN 139 Cb 0.02 -0.28 -0.02 0.00 -1.06 0.00 0.00 38.32 36.97 1bab h ASN 139 CO -0.04 1.14 -0.01 0.00 -1.06 0.00 0.00 177.43 177.46 1bab h ALA 140 N 0.95 0.85 0.00 -0.83 0.00 -0.68 -1.63 119.26 117.92 1bab h ALA 140 Ca 0.15 -0.31 -0.03 0.00 0.00 0.00 0.00 54.91 54.71 1bab h ALA 140 Cb 0.66 -0.22 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 1bab h ALA 140 CO 0.05 0.67 -0.16 -0.07 0.00 0.00 0.00 179.25 179.73 1bab h LEU 141 N 0.96 0.00 -0.17 0.00 3.38 -0.76 -3.06 115.31 115.66 1bab h LEU 141 Ca 0.17 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.14 1bab h LEU 141 Cb 0.57 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.32 1bab h LEU 141 CO 0.03 0.16 -0.63 0.00 0.09 0.00 0.00 178.44 178.09 1bab n ALA 142 N -2.18 3.89 -0.35 1.53 0.00 -0.75 -4.42 120.51 118.23 1bab n ALA 142 Ca 0.01 -0.47 0.11 0.00 0.00 0.00 0.00 53.44 53.08 1bab n ALA 142 Cb 0.42 -0.97 0.30 0.00 0.00 0.00 0.00 19.45 19.20 1bab n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1bab h HIS 143 N 0.40 1.07 -0.58 0.00 6.17 -1.20 -2.49 115.15 118.53 1bab h HIS 143 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.11 1bab h HIS 143 Cb 0.53 -0.33 0.00 0.00 2.52 0.00 0.00 27.41 30.13 1bab h HIS 143 CO 0.00 0.33 0.00 1.63 0.71 0.00 0.00 177.93 180.60 1bab n LYS 144 N -4.68 2.40 -2.12 5.26 4.76 -1.26 -4.95 118.16 117.56 1bab n LYS 144 Ca 0.21 -2.17 -0.37 0.00 -2.87 0.00 0.00 58.31 53.11 1bab n LYS 144 Cb 0.48 -1.48 0.01 0.00 -1.84 0.00 0.00 35.03 32.21 1bab n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1bab s TYR 145 N -1.23 2.65 0.00 2.13 1.51 -0.94 -4.77 117.35 116.71 1bab s TYR 145 Ca 0.40 1.50 0.00 0.00 -1.01 0.00 0.00 57.07 57.96 1bab s TYR 145 Cb 0.21 -3.47 0.00 0.00 -0.11 0.00 0.00 41.96 38.59 1bab s TYR 145 CO 0.28 -1.91 0.00 -2.39 -1.11 0.00 0.00 175.55 170.42