#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aj9 n HIS 2 N 0.00 0.00 -1.11 1.45 -0.00 -1.26 -4.74 115.22 109.56 1aj9 n HIS 2 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 1aj9 n HIS 2 Cb 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.87 1aj9 n HIS 2 CO 0.00 0.00 0.00 -0.11 0.46 0.00 0.00 176.34 176.69 1aj9 n LEU 3 N -0.30 -2.91 -4.79 0.27 7.94 -1.26 -5.00 117.00 110.95 1aj9 n LEU 3 Ca 0.00 0.61 -0.33 0.00 -1.11 0.00 0.00 56.01 55.19 1aj9 n LEU 3 Cb 0.00 -1.45 0.03 0.00 0.53 0.00 0.00 43.42 42.53 1aj9 n LEU 3 CO 0.00 -0.51 0.73 0.42 -1.11 0.00 0.00 177.39 176.92 1aj9 s THR 4 N -0.12 3.51 0.30 1.96 -4.23 -1.26 -4.77 115.64 111.04 1aj9 s THR 4 Ca 0.00 0.71 0.05 0.00 -1.18 0.00 0.00 61.69 61.27 1aj9 s THR 4 Cb 0.00 -3.24 0.32 0.00 1.34 0.00 0.00 72.50 70.92 1aj9 s THR 4 CO 0.00 -0.43 1.65 -0.65 -0.54 0.00 0.00 174.62 174.65 1aj9 h PRO 5 N 0.22 0.24 -0.15 3.99 0.11 -1.97 1.02 132.00 135.46 1aj9 h PRO 5 Ca -0.47 -0.01 -0.06 0.00 0.11 0.00 0.00 66.00 65.57 1aj9 h PRO 5 Cb 1.23 -0.05 -0.01 0.00 0.11 0.00 0.00 31.00 32.28 1aj9 h PRO 5 CO 0.56 0.16 -0.17 0.93 -0.21 0.00 0.00 178.00 179.27 1aj9 h GLU 6 N 0.25 0.25 0.00 1.05 4.39 -2.00 -1.60 114.58 116.92 1aj9 h GLU 6 Ca 0.60 -0.07 -0.18 0.00 0.34 0.00 0.00 59.36 60.06 1aj9 h GLU 6 Cb 1.26 -0.03 -0.03 0.00 -0.10 0.00 0.00 28.75 29.85 1aj9 h GLU 6 CO -0.64 0.42 -1.12 0.93 -1.16 0.00 0.00 179.01 177.44 1aj9 h GLU 7 N 0.24 0.00 0.00 2.33 5.08 -0.34 -3.10 114.58 118.79 1aj9 h GLU 7 Ca 0.04 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.34 1aj9 h GLU 7 Cb 0.44 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.68 1aj9 h GLU 7 CO 0.03 0.53 -0.32 -0.22 -1.00 0.00 0.00 179.01 178.03 1aj9 h LYS 8 N 0.00 0.00 0.03 2.33 3.11 0.14 -2.78 116.57 119.40 1aj9 h LYS 8 Ca -0.11 0.00 -0.08 0.00 -2.81 0.00 0.00 60.65 57.66 1aj9 h LYS 8 Cb 1.64 0.00 -0.00 0.00 -1.00 0.00 0.00 32.23 32.87 1aj9 h LYS 8 CO 0.07 0.32 -0.39 0.77 -2.81 0.00 0.00 179.45 177.42 1aj9 h SER 9 N 0.00 0.10 -0.88 4.20 0.02 -1.39 -2.93 113.55 112.67 1aj9 h SER 9 Ca -0.00 -0.91 0.17 0.00 -0.84 0.00 0.00 61.79 60.20 1aj9 h SER 9 Cb 0.64 -0.03 -0.16 0.00 0.14 0.00 0.00 62.40 62.99 1aj9 h SER 9 CO 0.04 1.17 -0.25 0.00 -1.14 0.00 0.00 176.83 176.65 1aj9 h ALA 10 N -0.06 0.48 0.16 3.77 0.00 -1.43 -1.31 119.26 120.87 1aj9 h ALA 10 Ca -0.09 0.32 -0.01 0.00 0.00 0.00 0.00 54.91 55.14 1aj9 h ALA 10 Cb 1.19 0.73 0.00 0.00 0.00 0.00 0.00 17.79 19.71 1aj9 h ALA 10 CO -0.00 -0.45 -0.08 0.28 0.00 0.00 0.00 179.25 179.00 1aj9 h VAL 11 N -0.01 0.00 -0.44 0.00 2.07 -1.61 -3.00 116.25 113.25 1aj9 h VAL 11 Ca 0.40 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.86 1aj9 h VAL 11 Cb 0.63 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.38 1aj9 h VAL 11 CO -0.91 0.00 0.03 0.71 0.02 0.00 0.00 177.57 177.42 1aj9 h THR 12 N -0.21 1.22 -0.15 2.57 1.35 -1.31 -2.72 112.91 113.66 1aj9 h THR 12 Ca -0.02 -0.88 0.05 0.00 -0.55 0.00 0.00 66.41 65.00 1aj9 h THR 12 Cb 0.16 0.86 -0.06 0.00 -1.73 0.00 0.00 68.15 67.39 1aj9 h THR 12 CO 0.03 0.31 -0.20 0.00 -0.25 0.00 0.00 175.52 175.41 1aj9 h ALA 13 N 1.37 -0.14 -0.08 6.62 0.00 -1.32 0.32 119.26 126.02 1aj9 h ALA 13 Ca 0.14 0.05 -0.22 0.00 0.00 0.00 0.00 54.91 54.88 1aj9 h ALA 13 Cb 0.37 0.41 0.00 0.00 0.00 0.00 0.00 17.79 18.57 1aj9 h ALA 13 CO 0.01 -0.65 -0.82 1.25 0.00 0.00 0.00 179.25 179.04 1aj9 h LEU 14 N -0.25 0.71 -2.40 0.00 5.85 -1.48 -1.55 115.31 116.19 1aj9 h LEU 14 Ca 0.11 -0.49 0.00 0.00 0.84 0.00 0.00 57.88 58.33 1aj9 h LEU 14 Cb 0.40 -0.21 -0.00 0.00 0.37 0.00 0.00 40.66 41.22 1aj9 h LEU 14 CO -0.29 1.27 0.01 -0.25 -0.34 0.00 0.00 178.44 178.84 1aj9 h TRP 15 N 0.38 0.00 -0.97 1.25 2.91 -1.23 0.32 115.95 118.60 1aj9 h TRP 15 Ca -0.06 0.00 0.04 0.00 1.13 0.00 0.00 58.89 60.00 1aj9 h TRP 15 Cb 1.44 0.00 -0.06 0.00 -0.51 0.00 0.00 29.16 30.03 1aj9 h TRP 15 CO 0.07 0.00 0.63 0.78 -1.03 0.00 0.00 178.44 178.89 1aj9 h GLY 16 N 0.00 1.42 -0.33 2.65 0.00 0.70 -2.56 103.07 104.96 1aj9 h GLY 16 Ca 0.01 -0.48 0.00 0.00 0.00 0.00 0.00 47.33 46.85 1aj9 h GLY 16 CO -0.00 0.41 0.00 0.28 0.00 0.00 0.00 176.54 177.23 1aj9 n LYS 17 N -4.47 1.55 -2.63 4.80 5.02 0.11 -4.96 118.16 117.59 1aj9 n LYS 17 Ca 0.13 -0.82 -0.41 0.00 -2.02 0.00 0.00 58.31 55.19 1aj9 n LYS 17 Cb 0.10 -1.44 -0.04 0.00 -0.02 0.00 0.00 35.03 33.63 1aj9 n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1aj9 s VAL 18 N -1.93 4.15 -0.89 -0.18 1.01 -0.97 -4.98 120.40 116.62 1aj9 s VAL 18 Ca 0.36 1.85 -0.25 0.00 0.00 0.00 0.00 61.98 63.95 1aj9 s VAL 18 Cb 0.19 -4.18 0.01 0.00 0.00 0.00 0.00 36.38 32.40 1aj9 s VAL 18 CO 0.31 0.31 1.63 0.21 0.00 0.00 0.00 175.10 177.56 1aj9 s ASN 19 N -0.15 5.87 0.39 3.32 3.84 -1.26 -4.86 114.94 122.08 1aj9 s ASN 19 Ca 0.48 -0.83 0.12 0.00 0.21 0.00 0.00 52.86 52.84 1aj9 s ASN 19 Cb -0.26 -2.56 0.94 0.00 -0.55 0.00 0.00 41.25 38.81 1aj9 s ASN 19 CO 0.32 -2.06 1.89 -0.37 -2.79 0.00 0.00 177.10 174.10 1aj9 h VAL 20 N 6.83 0.81 -0.01 -5.21 -1.51 -1.95 -1.85 116.25 113.36 1aj9 h VAL 20 Ca 0.03 -0.19 -0.12 0.00 -1.23 0.00 0.00 66.70 65.19 1aj9 h VAL 20 Cb 1.03 0.21 -0.02 0.00 -2.13 0.00 0.00 31.29 30.39 1aj9 h VAL 20 CO 1.31 0.10 -0.58 0.44 -1.23 0.00 0.00 177.57 177.61 1aj9 h ASP 21 N 0.55 0.02 0.00 4.19 5.19 -1.97 -3.40 116.42 121.00 1aj9 h ASP 21 Ca 0.41 -0.01 0.00 0.00 -0.62 0.00 0.00 57.03 56.81 1aj9 h ASP 21 Cb 0.79 -0.01 0.00 0.00 0.18 0.00 0.00 39.33 40.30 1aj9 h ASP 21 CO -0.16 0.60 -0.36 -0.62 -3.12 0.00 0.00 179.24 175.57 1aj9 n GLU 22 N -3.85 0.22 -0.40 3.56 -0.58 -0.70 -4.70 120.64 114.18 1aj9 n GLU 22 Ca -0.01 0.20 0.37 0.00 -0.42 0.00 0.00 57.16 57.29 1aj9 n GLU 22 Cb 0.58 -1.01 0.73 0.00 -0.57 0.00 0.00 31.44 31.17 1aj9 n GLU 22 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1aj9 h VAL 23 N -0.44 0.32 -0.52 2.62 2.07 -1.80 -1.91 116.25 116.60 1aj9 h VAL 23 Ca 0.00 -0.02 -0.05 0.00 0.82 0.00 0.00 66.70 67.45 1aj9 h VAL 23 Cb 0.36 0.26 -0.02 0.00 -1.52 0.00 0.00 31.29 30.37 1aj9 h VAL 23 CO 0.00 0.01 0.13 1.23 0.02 0.00 0.00 177.57 178.96 1aj9 h GLY 24 N 0.06 0.84 0.81 2.17 0.00 -1.77 -1.82 103.07 103.35 1aj9 h GLY 24 Ca 0.66 -0.48 -0.13 0.00 0.00 0.00 0.00 47.33 47.38 1aj9 h GLY 24 CO -0.08 0.45 -1.46 0.61 0.00 0.00 0.00 176.54 176.05 1aj9 n GLY 25 N -0.89 -1.22 0.31 4.60 0.00 -0.74 -2.84 105.19 104.41 1aj9 n GLY 25 Ca 0.04 -0.20 -0.05 0.00 0.00 0.00 0.00 46.02 45.81 1aj9 n GLY 25 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1aj9 h GLU 26 N 0.00 1.08 0.06 1.61 4.22 -1.32 0.14 114.58 120.37 1aj9 h GLU 26 Ca -0.14 -0.11 -0.00 0.00 0.08 0.00 0.00 59.36 59.18 1aj9 h GLU 26 Cb 1.45 -0.22 0.00 0.00 0.50 0.00 0.00 28.75 30.48 1aj9 h GLU 26 CO 0.03 0.78 -0.03 0.00 -2.18 0.00 0.00 179.01 177.62 1aj9 h ALA 27 N 1.24 -0.08 -0.43 2.92 0.00 -1.43 -2.77 119.26 118.70 1aj9 h ALA 27 Ca 0.28 -0.31 -0.10 0.00 0.00 0.00 0.00 54.91 54.79 1aj9 h ALA 27 Cb 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 1aj9 h ALA 27 CO -0.05 -0.16 -0.11 1.25 0.00 0.00 0.00 179.25 180.19 1aj9 h LEU 28 N -0.85 0.84 -0.34 0.00 7.12 -1.59 -1.83 115.31 118.66 1aj9 h LEU 28 Ca -0.01 -0.36 -0.01 0.00 0.13 0.00 0.00 57.88 57.63 1aj9 h LEU 28 Cb 0.64 -0.23 -0.02 0.00 -0.53 0.00 0.00 40.66 40.52 1aj9 h LEU 28 CO 0.01 1.01 0.18 1.23 -0.13 0.00 0.00 178.44 180.74 1aj9 h GLY 29 N 0.67 0.52 0.83 3.75 0.00 -1.07 -1.80 103.07 105.97 1aj9 h GLY 29 Ca 0.11 -0.24 0.05 0.00 0.00 0.00 0.00 47.33 47.24 1aj9 h GLY 29 CO 0.04 0.23 0.63 3.21 0.00 0.00 0.00 176.54 180.65 1aj9 h ARG 30 N 0.42 1.16 -0.33 4.80 3.08 -1.44 -1.96 114.38 120.10 1aj9 h ARG 30 Ca 0.12 -0.07 0.07 0.00 0.07 0.00 0.00 59.98 60.17 1aj9 h ARG 30 Cb 0.08 -0.26 -0.08 0.00 0.08 0.00 0.00 29.97 29.79 1aj9 h ARG 30 CO -0.02 0.76 -0.21 1.25 -1.07 0.00 0.00 179.97 180.69 1aj9 h LEU 31 N 1.19 -0.69 -0.77 3.04 5.85 -0.71 -0.28 115.31 122.95 1aj9 h LEU 31 Ca 0.40 0.14 -0.13 0.00 0.84 0.00 0.00 57.88 59.13 1aj9 h LEU 31 Cb 0.05 0.35 -0.01 0.00 0.37 0.00 0.00 40.66 41.43 1aj9 h LEU 31 CO -0.14 -0.24 -0.48 -0.07 -0.34 0.00 0.00 178.44 177.17 1aj9 h LEU 32 N -0.16 0.34 0.01 2.25 3.38 -0.88 -2.07 115.31 118.17 1aj9 h LEU 32 Ca 0.17 -0.16 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1aj9 h LEU 32 Cb 0.43 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 41.08 1aj9 h LEU 32 CO -0.43 0.77 -0.00 0.58 0.09 0.00 0.00 178.44 179.45 1aj9 h VAL 33 N 0.25 1.60 -0.26 1.22 2.07 -1.19 -3.25 116.25 116.70 1aj9 h VAL 33 Ca 0.01 -1.93 -0.19 0.00 0.82 0.00 0.00 66.70 65.42 1aj9 h VAL 33 Cb 0.95 2.89 0.00 0.00 -1.52 0.00 0.00 31.29 33.61 1aj9 h VAL 33 CO 0.08 0.49 -0.58 0.58 0.02 0.00 0.00 177.57 178.16 1aj9 h VAL 34 N -0.85 1.28 -2.71 2.57 2.07 -1.11 -3.37 116.25 114.12 1aj9 h VAL 34 Ca -0.00 -1.76 -0.60 0.00 0.82 0.00 0.00 66.70 65.15 1aj9 h VAL 34 Cb 0.81 1.71 -0.40 0.00 -1.52 0.00 0.00 31.29 31.90 1aj9 h VAL 34 CO 0.00 0.57 -0.80 -0.31 0.02 0.00 0.00 177.57 177.05 1aj9 s TYR 35 N -4.05 1.97 -0.42 1.57 2.02 -0.78 -5.01 117.35 112.65 1aj9 s TYR 35 Ca -0.11 -2.60 0.24 0.00 -0.37 0.00 0.00 57.07 54.23 1aj9 s TYR 35 Cb 0.10 -1.64 1.02 0.00 -0.40 0.00 0.00 41.96 41.04 1aj9 s TYR 35 CO 0.89 -0.74 1.72 -0.35 -1.57 0.00 0.00 175.55 175.50 1aj9 n PRO 36 N 2.80 0.20 -0.04 -1.71 -0.05 -1.23 -2.02 135.00 132.96 1aj9 n PRO 36 Ca 0.21 0.45 0.18 0.00 -0.05 0.00 0.00 63.50 64.30 1aj9 n PRO 36 Cb 0.41 -1.90 0.63 0.00 -0.05 0.00 0.00 33.50 32.59 1aj9 n PRO 36 CO 0.00 0.00 0.00 0.11 -0.05 0.00 0.00 175.50 175.56 1aj9 h TRP 37 N 0.00 0.15 0.00 0.54 0.09 -1.92 2.30 115.95 117.11 1aj9 h TRP 37 Ca 0.00 0.00 -0.00 0.00 0.09 0.00 0.00 58.89 58.98 1aj9 h TRP 37 Cb 0.33 -0.05 -0.00 0.00 0.08 0.00 0.00 29.16 29.52 1aj9 h TRP 37 CO 0.00 0.06 -0.01 1.79 0.09 0.00 0.00 178.44 180.37 1aj9 h THR 38 N 0.13 0.05 0.00 0.12 1.35 -1.73 -2.07 112.91 110.77 1aj9 h THR 38 Ca 0.27 -0.33 0.00 0.00 -0.55 0.00 0.00 66.41 65.80 1aj9 h THR 38 Cb 0.90 1.31 0.00 0.00 -1.73 0.00 0.00 68.15 68.63 1aj9 h THR 38 CO -0.04 0.01 0.00 0.00 -0.25 0.00 0.00 175.52 175.25 1aj9 n GLN 39 N -3.13 0.13 0.08 4.72 6.02 0.78 -1.90 117.38 124.07 1aj9 n GLN 39 Ca -0.01 0.42 0.11 0.00 -0.01 0.00 0.00 57.00 57.51 1aj9 n GLN 39 Cb 0.21 -1.77 0.44 0.00 1.02 0.00 0.00 30.24 30.14 1aj9 n GLN 39 CO 0.00 0.00 0.00 -2.13 -1.01 0.00 0.00 177.06 173.92 1aj9 n ARG 40 N -2.02 0.14 0.02 -1.09 0.63 -0.78 -2.31 116.66 111.25 1aj9 n ARG 40 Ca 0.02 0.30 0.12 0.00 -0.92 0.00 0.00 57.85 57.37 1aj9 n ARG 40 Cb 0.17 -1.73 0.19 0.00 0.45 0.00 0.00 32.46 31.53 1aj9 n ARG 40 CO 0.00 0.00 0.00 1.19 -2.51 0.00 0.00 177.63 176.31 1aj9 n PHE 41 N -1.99 0.14 -2.67 -0.14 3.72 -0.80 -4.47 117.46 111.25 1aj9 n PHE 41 Ca 0.04 0.04 -0.08 0.00 -0.05 0.00 0.00 57.45 57.39 1aj9 n PHE 41 Cb 0.26 -0.34 0.03 0.00 -0.94 0.00 0.00 39.48 38.49 1aj9 n PHE 41 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1aj9 n PHE 42 N -1.68 1.14 0.25 1.38 3.01 -0.98 -4.87 117.46 115.72 1aj9 n PHE 42 Ca 0.05 -2.74 0.15 0.00 1.01 0.00 0.00 57.45 55.92 1aj9 n PHE 42 Cb 0.37 -0.36 0.48 0.00 -0.01 0.00 0.00 39.48 39.96 1aj9 n PHE 42 CO 0.00 0.00 0.00 0.93 1.01 0.00 0.00 176.76 178.70 1aj9 h GLU 43 N 2.96 0.00 0.00 -1.08 5.08 -1.78 -2.64 114.58 117.13 1aj9 h GLU 43 Ca -0.10 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1aj9 h GLU 43 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 1aj9 h GLU 43 CO 0.47 0.00 0.00 0.66 -1.00 0.00 0.00 179.01 179.15 1aj9 h SER 44 N 0.00 0.00 0.81 1.42 4.64 -1.91 -3.25 113.55 115.26 1aj9 h SER 44 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1aj9 h SER 44 Cb 0.71 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.80 1aj9 h SER 44 CO 0.00 0.00 0.00 0.49 -0.87 0.00 0.00 176.83 176.45 1aj9 n PHE 45 N -2.40 0.08 0.00 4.77 3.01 -0.99 -5.03 117.46 116.90 1aj9 n PHE 45 Ca 0.04 0.03 0.00 0.00 1.01 0.00 0.00 57.45 58.53 1aj9 n PHE 45 Cb 0.40 -0.55 0.00 0.00 -0.01 0.00 0.00 39.48 39.32 1aj9 n PHE 45 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1aj9 n GLY 46 N 0.81 0.84 3.66 1.37 0.00 -1.23 -4.71 105.19 105.94 1aj9 n GLY 46 Ca 0.05 -1.64 -0.43 0.00 0.00 0.00 0.00 46.02 44.00 1aj9 n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1aj9 s ASP 47 N -4.00 6.90 -0.01 1.61 2.15 -1.26 -4.84 116.67 117.22 1aj9 s ASP 47 Ca 0.00 1.79 0.01 0.00 0.43 0.00 0.00 52.55 54.78 1aj9 s ASP 47 Cb 0.00 -2.54 0.01 0.00 -0.30 0.00 0.00 42.92 40.10 1aj9 s ASP 47 CO 0.00 -0.79 0.70 0.18 -0.17 0.00 0.00 175.17 175.09 1aj9 n LEU 48 N 6.66 0.48 -0.34 -1.34 4.77 -1.26 -4.17 117.00 121.79 1aj9 n LEU 48 Ca 0.14 -0.66 0.22 0.00 -0.03 0.00 0.00 56.01 55.68 1aj9 n LEU 48 Cb 0.44 -0.02 0.47 0.00 -2.33 0.00 0.00 43.42 41.99 1aj9 n LEU 48 CO 0.57 0.16 1.19 0.77 -1.33 0.00 0.00 177.39 178.75 1aj9 h SER 49 N 0.00 0.52 -5.77 -1.43 4.64 -1.92 -3.43 113.55 106.16 1aj9 h SER 49 Ca 0.00 0.12 -0.37 0.00 -0.47 0.00 0.00 61.79 61.06 1aj9 h SER 49 Cb 0.97 0.04 -0.14 0.00 -0.31 0.00 0.00 62.40 62.96 1aj9 h SER 49 CO 0.00 0.05 -0.54 0.42 -0.87 0.00 0.00 176.83 175.89 1aj9 s THR 50 N -5.59 0.00 0.28 2.95 -4.23 -1.26 -5.05 115.64 102.74 1aj9 s THR 50 Ca -0.09 -1.99 -0.00 0.00 -1.18 0.00 0.00 61.69 58.42 1aj9 s THR 50 Cb 0.27 -2.50 0.13 0.00 1.34 0.00 0.00 72.50 71.74 1aj9 s THR 50 CO 0.80 0.00 1.79 -0.65 -0.54 0.00 0.00 174.62 176.02 1aj9 h PRO 51 N 2.33 0.74 0.17 3.99 0.11 -1.99 0.10 132.00 137.46 1aj9 h PRO 51 Ca -0.29 -0.18 -0.01 0.00 0.11 0.00 0.00 66.00 65.62 1aj9 h PRO 51 Cb 1.24 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1aj9 h PRO 51 CO 0.43 0.74 -0.08 -0.44 -0.21 0.00 0.00 178.00 178.44 1aj9 h ASP 52 N 0.70 -0.19 -0.64 -2.05 5.19 -1.97 -0.52 116.42 116.94 1aj9 h ASP 52 Ca 0.14 -0.24 0.05 0.00 -0.62 0.00 0.00 57.03 56.37 1aj9 h ASP 52 Cb 0.41 0.05 -0.05 0.00 0.18 0.00 0.00 39.33 39.91 1aj9 h ASP 52 CO 0.01 0.15 0.36 0.00 -3.12 0.00 0.00 179.24 176.64 1aj9 h ALA 53 N 0.21 0.85 0.62 3.45 0.00 -1.89 -2.60 119.26 119.90 1aj9 h ALA 53 Ca -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 1aj9 h ALA 53 Cb 0.42 -0.12 0.01 0.00 0.00 0.00 0.00 17.79 18.09 1aj9 h ALA 53 CO 0.04 0.04 -0.30 0.28 0.00 0.00 0.00 179.25 179.31 1aj9 h VAL 54 N 0.67 0.38 0.00 0.00 2.07 -0.66 -2.77 116.25 115.94 1aj9 h VAL 54 Ca 0.28 -0.04 -0.03 0.00 0.82 0.00 0.00 66.70 67.74 1aj9 h VAL 54 Cb 0.16 0.40 -0.00 0.00 -1.52 0.00 0.00 31.29 30.33 1aj9 h VAL 54 CO -0.17 0.01 -0.12 0.24 0.02 0.00 0.00 177.57 177.55 1aj9 h MET 55 N -0.86 0.00 0.00 1.57 2.86 -1.00 -2.69 114.93 114.81 1aj9 h MET 55 Ca -0.08 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.56 1aj9 h MET 55 Cb 0.65 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.31 1aj9 h MET 55 CO 0.14 0.12 -1.19 0.41 1.06 0.00 0.00 176.91 177.45 1aj9 n GLY 56 N -0.86 -1.29 3.48 8.32 0.00 -0.99 -4.89 105.19 108.96 1aj9 n GLY 56 Ca -0.02 -0.34 -0.53 0.00 0.00 0.00 0.00 46.02 45.13 1aj9 n GLY 56 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1aj9 n ASN 57 N -2.34 2.09 0.23 1.61 2.85 -1.02 -4.77 115.26 113.91 1aj9 n ASN 57 Ca -0.00 0.59 0.16 0.00 -0.11 0.00 0.00 54.58 55.22 1aj9 n ASN 57 Cb 0.51 -1.20 0.69 0.00 1.24 0.00 0.00 39.78 41.02 1aj9 n ASN 57 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 1aj9 h PRO 58 N 10.87 0.00 0.07 1.20 0.13 -1.90 -1.49 132.00 140.87 1aj9 h PRO 58 Ca -0.30 0.00 -0.24 0.00 -0.87 0.00 0.00 66.00 64.59 1aj9 h PRO 58 Cb 1.33 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.46 1aj9 h PRO 58 CO 1.01 0.00 -1.08 0.87 -0.23 0.00 0.00 178.00 178.57 1aj9 h LYS 59 N 0.00 0.28 -0.15 0.86 1.79 -1.86 -2.48 116.57 115.02 1aj9 h LYS 59 Ca 0.00 -0.39 -0.03 0.00 -2.18 0.00 0.00 60.65 58.05 1aj9 h LYS 59 Cb 0.34 0.13 -0.00 0.00 -1.58 0.00 0.00 32.23 31.12 1aj9 h LYS 59 CO 0.00 1.13 -0.02 0.28 -1.08 0.00 0.00 179.45 179.76 1aj9 h VAL 60 N 0.12 1.27 -0.58 0.50 2.07 -1.62 -2.13 116.25 115.88 1aj9 h VAL 60 Ca -0.10 -0.93 0.06 0.00 0.82 0.00 0.00 66.70 66.56 1aj9 h VAL 60 Cb 1.77 1.60 -0.06 0.00 -1.52 0.00 0.00 31.29 33.08 1aj9 h VAL 60 CO 0.18 0.27 0.28 0.11 0.02 0.00 0.00 177.57 178.43 1aj9 h LYS 61 N -0.02 0.51 0.45 1.57 1.57 -1.45 -0.37 116.57 118.84 1aj9 h LYS 61 Ca 0.04 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.77 1aj9 h LYS 61 Cb 0.43 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.62 1aj9 h LYS 61 CO 0.01 0.34 -0.22 0.00 -0.57 0.00 0.00 179.45 179.02 1aj9 h ALA 62 N 1.34 -0.60 -0.75 3.86 0.00 -1.44 -3.23 119.26 118.44 1aj9 h ALA 62 Ca 0.27 -0.19 0.06 0.00 0.00 0.00 0.00 54.91 55.05 1aj9 h ALA 62 Cb 0.22 0.23 -0.05 0.00 0.00 0.00 0.00 17.79 18.20 1aj9 h ALA 62 CO -0.21 -0.71 0.49 1.25 0.00 0.00 0.00 179.25 180.08 1aj9 h HIS 63 N -0.87 0.82 -0.92 0.00 -0.00 -1.31 -2.35 115.15 110.52 1aj9 h HIS 63 Ca -0.06 0.02 0.10 0.00 -0.00 0.00 0.00 60.37 60.42 1aj9 h HIS 63 Cb 0.57 -0.27 -0.07 0.00 -0.00 0.00 0.00 27.41 27.64 1aj9 h HIS 63 CO 0.01 0.44 0.60 0.78 -0.00 0.00 0.00 177.93 179.76 1aj9 h GLY 64 N 0.82 1.37 1.33 5.26 0.00 -1.08 -2.23 103.07 108.55 1aj9 h GLY 64 Ca 0.32 -0.39 -0.16 0.00 0.00 0.00 0.00 47.33 47.10 1aj9 h GLY 64 CO -0.10 0.22 -0.47 1.70 0.00 0.00 0.00 176.54 177.88 1aj9 h LYS 65 N 0.95 0.71 -0.53 4.80 3.64 -1.45 -2.56 116.57 122.13 1aj9 h LYS 65 Ca 0.43 -0.41 -0.08 0.00 -1.27 0.00 0.00 60.65 59.32 1aj9 h LYS 65 Cb 0.38 0.03 -0.02 0.00 -0.41 0.00 0.00 32.23 32.21 1aj9 h LYS 65 CO -0.19 1.03 0.02 0.87 -2.27 0.00 0.00 179.45 178.91 1aj9 h LYS 66 N 0.57 0.93 -0.82 1.90 1.57 -1.48 -1.81 116.57 117.42 1aj9 h LYS 66 Ca 0.03 -0.28 -0.00 0.00 -1.87 0.00 0.00 60.65 58.52 1aj9 h LYS 66 Cb 1.03 -0.09 -0.04 0.00 0.08 0.00 0.00 32.23 33.21 1aj9 h LYS 66 CO 0.10 0.93 0.51 0.28 -0.57 0.00 0.00 179.45 180.70 1aj9 h VAL 67 N 0.81 1.22 -0.24 0.50 2.07 -1.34 -1.53 116.25 117.75 1aj9 h VAL 67 Ca 0.15 -0.47 -0.15 0.00 0.82 0.00 0.00 66.70 67.05 1aj9 h VAL 67 Cb 0.50 0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 30.33 1aj9 h VAL 67 CO 0.02 0.23 -0.48 0.25 0.02 0.00 0.00 177.57 177.61 1aj9 h LEU 68 N 1.12 0.70 -0.88 2.57 7.12 -1.37 -2.71 115.31 121.85 1aj9 h LEU 68 Ca 0.30 -0.34 0.12 0.00 0.13 0.00 0.00 57.88 58.08 1aj9 h LEU 68 Cb -0.06 -0.20 -0.08 0.00 -0.53 0.00 0.00 40.66 39.79 1aj9 h LEU 68 CO -0.06 1.06 0.51 1.23 -0.13 0.00 0.00 178.44 181.06 1aj9 h GLY 69 N 0.99 1.42 1.98 3.75 0.00 -0.71 0.18 103.07 110.68 1aj9 h GLY 69 Ca 0.03 -0.33 -0.04 0.00 0.00 0.00 0.00 47.33 46.98 1aj9 h GLY 69 CO 0.10 0.09 -0.19 0.00 0.00 0.00 0.00 176.54 176.54 1aj9 h ALA 70 N 1.51 1.65 0.00 3.60 0.00 -0.99 0.95 119.26 125.98 1aj9 h ALA 70 Ca 0.45 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 1aj9 h ALA 70 Cb 0.49 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1aj9 h ALA 70 CO -0.29 0.26 -0.02 0.74 0.00 0.00 0.00 179.25 179.95 1aj9 h PHE 71 N 0.03 0.02 -0.30 0.00 0.04 -1.09 -2.42 116.94 113.22 1aj9 h PHE 71 Ca 0.00 -0.01 0.07 0.00 2.80 0.00 0.00 57.97 60.83 1aj9 h PHE 71 Cb 0.35 -0.00 -0.08 0.00 2.20 0.00 0.00 35.95 38.42 1aj9 h PHE 71 CO 0.00 0.90 -0.31 0.77 -0.60 0.00 0.00 178.31 179.07 1aj9 h SER 72 N -0.88 -1.02 0.17 2.17 0.02 -0.17 1.10 113.55 114.95 1aj9 h SER 72 Ca -0.00 0.17 -0.01 0.00 -0.84 0.00 0.00 61.79 61.11 1aj9 h SER 72 Cb 0.91 0.47 -0.00 0.00 0.14 0.00 0.00 62.40 63.91 1aj9 h SER 72 CO 0.00 -0.33 -0.03 -0.78 -1.14 0.00 0.00 176.83 174.56 1aj9 h ASP 73 N -0.30 0.00 0.05 3.07 3.58 0.87 -2.08 116.42 121.62 1aj9 h ASP 73 Ca 0.14 0.00 -0.11 0.00 0.42 0.00 0.00 57.03 57.49 1aj9 h ASP 73 Cb 0.53 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.58 1aj9 h ASP 73 CO -0.46 0.03 -0.52 1.23 -2.88 0.00 0.00 179.24 176.64 1aj9 h GLY 74 N 0.37 0.12 1.15 -0.78 0.00 -0.33 -3.14 103.07 100.46 1aj9 h GLY 74 Ca -0.00 -0.31 0.00 0.00 0.00 0.00 0.00 47.33 47.02 1aj9 h GLY 74 CO 0.00 0.27 0.23 -0.10 0.00 0.00 0.00 176.54 176.95 1aj9 n LEU 75 N -4.39 0.06 -0.07 3.11 7.94 0.36 0.80 117.00 124.80 1aj9 n LEU 75 Ca -0.15 0.33 0.08 0.00 -1.11 0.00 0.00 56.01 55.16 1aj9 n LEU 75 Cb 0.64 -0.32 0.11 0.00 0.53 0.00 0.00 43.42 44.38 1aj9 n LEU 75 CO 0.37 -0.35 0.56 0.00 -1.11 0.00 0.00 177.39 176.86 1aj9 n ALA 76 N -1.33 2.22 -2.09 1.96 0.00 -0.93 -4.68 120.51 115.66 1aj9 n ALA 76 Ca -0.00 -2.28 -0.01 0.00 0.00 0.00 0.00 53.44 51.15 1aj9 n ALA 76 Cb 0.23 -0.31 -0.01 0.00 0.00 0.00 0.00 19.45 19.37 1aj9 n ALA 76 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.50 178.22 1aj9 n HIS 77 N -1.22 0.00 -0.40 0.00 8.25 0.24 -4.98 115.22 117.10 1aj9 n HIS 77 Ca 0.13 -0.19 0.35 0.00 -0.26 0.00 0.00 57.72 57.74 1aj9 n HIS 77 Cb 0.56 0.14 0.59 0.00 1.12 0.00 0.00 29.99 32.40 1aj9 n HIS 77 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1aj9 n LEU 78 N 0.09 0.20 -1.09 2.41 4.77 -0.97 0.18 117.00 122.59 1aj9 n LEU 78 Ca -0.05 1.24 0.06 0.00 -0.03 0.00 0.00 56.01 57.23 1aj9 n LEU 78 Cb 0.72 -0.61 0.23 0.00 -2.33 0.00 0.00 43.42 41.43 1aj9 n LEU 78 CO -0.04 -1.35 0.67 -0.90 -1.33 0.00 0.00 177.39 174.44 1aj9 n ASP 79 N -4.51 3.15 -2.69 -1.43 5.75 -1.26 -4.12 116.55 111.45 1aj9 n ASP 79 Ca 0.35 -2.24 -0.06 0.00 -0.01 0.00 0.00 54.79 52.83 1aj9 n ASP 79 Cb 1.35 -0.44 0.12 0.00 -1.03 0.00 0.00 41.12 41.12 1aj9 n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 1aj9 n ASN 80 N 0.70 -1.78 0.25 -1.12 2.85 0.48 -4.98 115.26 111.66 1aj9 n ASN 80 Ca 0.17 -2.38 0.09 0.00 -0.11 0.00 0.00 54.58 52.35 1aj9 n ASN 80 Cb 0.59 0.93 0.64 0.00 1.24 0.00 0.00 39.78 43.17 1aj9 n ASN 80 CO 0.00 0.00 0.00 -0.07 -2.11 0.00 0.00 177.26 175.08 1aj9 h LEU 81 N 1.71 0.00 0.47 1.20 4.07 -1.67 -2.63 115.31 118.47 1aj9 h LEU 81 Ca -0.33 0.00 -0.02 0.00 0.08 0.00 0.00 57.88 57.61 1aj9 h LEU 81 Cb 1.30 0.00 0.00 0.00 1.08 0.00 0.00 40.66 43.04 1aj9 h LEU 81 CO -0.10 0.13 -0.23 0.11 -1.08 0.00 0.00 178.44 177.27 1aj9 h LYS 82 N 0.00 -0.61 0.23 1.13 6.56 -1.90 -1.39 116.57 120.59 1aj9 h LYS 82 Ca -0.00 0.04 -0.01 0.00 -1.06 0.00 0.00 60.65 59.62 1aj9 h LYS 82 Cb 0.27 0.14 -0.00 0.00 -0.57 0.00 0.00 32.23 32.07 1aj9 h LYS 82 CO 0.02 -0.31 -0.15 0.78 -2.06 0.00 0.00 179.45 177.72 1aj9 h GLY 83 N -1.00 -0.67 -1.35 3.86 0.00 -1.96 0.33 103.07 102.28 1aj9 h GLY 83 Ca -0.07 0.28 0.48 0.00 0.00 0.00 0.00 47.33 48.02 1aj9 h GLY 83 CO 0.11 -0.23 1.00 -0.84 0.00 0.00 0.00 176.54 176.57 1aj9 h THR 84 N -0.36 0.08 -0.03 4.70 2.02 -1.60 0.04 112.91 117.75 1aj9 h THR 84 Ca -0.03 -0.01 0.00 0.00 0.77 0.00 0.00 66.41 67.14 1aj9 h THR 84 Cb 0.30 0.03 0.00 0.00 -1.74 0.00 0.00 68.15 66.74 1aj9 h THR 84 CO 0.02 0.01 0.00 0.49 0.37 0.00 0.00 175.52 176.41 1aj9 n PHE 85 N -4.50 0.01 -0.37 3.16 3.72 -0.52 -4.73 117.46 114.23 1aj9 n PHE 85 Ca 0.39 -0.01 -0.04 0.00 -0.05 0.00 0.00 57.45 57.74 1aj9 n PHE 85 Cb 1.60 -0.00 -0.01 0.00 -0.94 0.00 0.00 39.48 40.13 1aj9 n PHE 85 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 1aj9 n ALA 86 N 0.92 -0.30 0.02 4.37 0.00 0.11 -1.43 120.51 124.21 1aj9 n ALA 86 Ca 0.10 0.87 -0.09 0.00 0.00 0.00 0.00 53.44 54.33 1aj9 n ALA 86 Cb 0.41 -0.31 -0.05 0.00 0.00 0.00 0.00 19.45 19.50 1aj9 n ALA 86 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 1aj9 h THR 87 N 0.00 0.00 -0.79 0.00 1.35 -1.85 -2.75 112.91 108.87 1aj9 h THR 87 Ca 0.26 0.00 0.03 0.00 -0.55 0.00 0.00 66.41 66.14 1aj9 h THR 87 Cb 0.49 0.00 -0.04 0.00 -1.73 0.00 0.00 68.15 66.87 1aj9 h THR 87 CO -0.90 0.00 0.52 -0.07 -0.25 0.00 0.00 175.52 174.82 1aj9 h LEU 88 N -0.36 0.86 0.24 3.87 3.38 -1.77 -2.21 115.31 119.33 1aj9 h LEU 88 Ca 0.01 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1aj9 h LEU 88 Cb 0.39 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 40.92 1aj9 h LEU 88 CO -0.21 0.60 -0.21 -1.28 0.09 0.00 0.00 178.44 177.44 1aj9 h SER 89 N 1.01 -0.54 -0.96 -0.43 0.87 -1.18 0.32 113.55 112.64 1aj9 h SER 89 Ca 0.31 0.05 0.15 0.00 -1.23 0.00 0.00 61.79 61.07 1aj9 h SER 89 Cb -0.01 0.18 -0.08 0.00 -0.44 0.00 0.00 62.40 62.05 1aj9 h SER 89 CO -0.08 -0.31 0.61 -0.08 -0.53 0.00 0.00 176.83 176.43 1aj9 h GLU 90 N -0.46 0.77 -0.21 2.24 4.81 -1.31 0.29 114.58 120.70 1aj9 h GLU 90 Ca -0.01 -0.05 -0.03 0.00 -0.13 0.00 0.00 59.36 59.14 1aj9 h GLU 90 Cb 0.42 -0.17 -0.01 0.00 0.63 0.00 0.00 28.75 29.62 1aj9 h GLU 90 CO -0.03 0.51 0.00 1.25 -0.73 0.00 0.00 179.01 180.01 1aj9 h LEU 91 N 0.79 0.37 0.00 1.64 6.46 -0.64 -2.23 115.31 121.70 1aj9 h LEU 91 Ca 0.50 -0.31 -0.15 0.00 -0.12 0.00 0.00 57.88 57.81 1aj9 h LEU 91 Cb 0.73 -0.10 -0.02 0.00 -0.73 0.00 0.00 40.66 40.53 1aj9 h LEU 91 CO -0.27 0.59 -0.71 0.45 -0.62 0.00 0.00 178.44 177.88 1aj9 h HIS 92 N 0.14 0.00 0.00 1.25 3.86 0.47 -3.01 115.15 117.86 1aj9 h HIS 92 Ca 0.06 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.27 1aj9 h HIS 92 Cb 0.40 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.87 1aj9 h HIS 92 CO 0.03 0.70 -0.06 0.00 0.86 0.00 0.00 177.93 179.47 1aj9 h ASP 94 N -0.11 0.00 0.00 0.00 3.32 -1.56 -2.55 116.42 115.53 1aj9 h ASP 94 Ca 0.00 0.00 -0.27 0.00 0.02 0.00 0.00 57.03 56.78 1aj9 h ASP 94 Cb 0.06 0.00 -0.04 0.00 0.22 0.00 0.00 39.33 39.57 1aj9 h ASP 94 CO 0.00 0.07 -1.91 0.29 -1.72 0.00 0.00 179.24 175.97 1aj9 n LYS 95 N -3.16 0.35 0.04 3.56 4.76 -1.20 -4.75 118.16 117.76 1aj9 n LYS 95 Ca 0.01 0.15 -0.01 0.00 -2.87 0.00 0.00 58.31 55.58 1aj9 n LYS 95 Cb 0.40 -1.10 -0.08 0.00 -1.84 0.00 0.00 35.03 32.41 1aj9 n LYS 95 CO 0.00 0.00 0.00 -0.07 -1.37 0.00 0.00 177.40 175.96 1aj9 h LEU 96 N -0.53 0.00 -0.10 -0.35 4.07 -1.70 -3.49 115.31 113.21 1aj9 h LEU 96 Ca -0.41 0.00 -0.41 0.00 0.08 0.00 0.00 57.88 57.14 1aj9 h LEU 96 Cb 1.38 0.00 0.06 0.00 1.08 0.00 0.00 40.66 43.18 1aj9 h LEU 96 CO -0.23 0.66 -0.66 1.41 -1.08 0.00 0.00 178.44 178.54 1aj9 n HIS 97 N -3.00 -2.37 -2.63 1.13 8.25 -0.76 -4.92 115.22 110.91 1aj9 n HIS 97 Ca -0.08 0.78 -0.41 0.00 -0.26 0.00 0.00 57.72 57.75 1aj9 n HIS 97 Cb 0.86 -4.47 -0.04 0.00 1.12 0.00 0.00 29.99 27.46 1aj9 n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1aj9 s VAL 98 N -3.23 4.23 0.13 1.59 1.01 0.13 -4.98 120.40 119.28 1aj9 s VAL 98 Ca 0.49 1.87 -0.31 0.00 0.00 0.00 0.00 61.98 64.04 1aj9 s VAL 98 Cb -0.23 -4.20 -0.08 0.00 0.00 0.00 0.00 36.38 31.88 1aj9 s VAL 98 CO 0.60 0.30 1.30 -0.62 0.00 0.00 0.00 175.10 176.68 1aj9 s ASP 99 N -0.03 6.94 0.59 3.32 -1.08 -1.26 -4.73 116.67 120.42 1aj9 s ASP 99 Ca 0.48 2.26 0.29 0.00 -0.52 0.00 0.00 52.55 55.06 1aj9 s ASP 99 Cb -0.26 -2.59 1.44 0.00 -1.46 0.00 0.00 42.92 40.04 1aj9 s ASP 99 CO 0.32 -0.54 1.85 -0.65 0.52 0.00 0.00 175.17 176.67 1aj9 h PRO 100 N 6.20 0.00 -0.54 4.34 0.11 -1.97 -1.65 132.00 138.49 1aj9 h PRO 100 Ca -0.43 0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.70 1aj9 h PRO 100 Cb 1.21 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.29 1aj9 h PRO 100 CO 0.81 0.00 0.36 1.49 -0.21 0.00 0.00 178.00 180.45 1aj9 h GLU 101 N 0.00 0.65 0.00 1.05 4.57 -1.98 -2.22 114.58 116.64 1aj9 h GLU 101 Ca 0.25 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.39 1aj9 h GLU 101 Cb 1.35 -0.15 0.00 0.00 -0.16 0.00 0.00 28.75 29.79 1aj9 h GLU 101 CO -0.00 0.43 0.00 -0.91 -1.18 0.00 0.00 179.01 177.34 1aj9 h ASN 102 N 0.66 0.00 1.13 1.04 2.35 -1.68 -2.04 115.58 117.05 1aj9 h ASN 102 Ca 0.21 0.00 -0.12 0.00 -0.55 0.00 0.00 56.30 55.85 1aj9 h ASN 102 Cb 0.03 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.38 1aj9 h ASN 102 CO -0.05 0.00 -0.55 -0.26 -1.65 0.00 0.00 177.43 174.92 1aj9 h PHE 103 N 0.00 0.00 -0.07 1.19 0.04 -1.57 -1.87 116.94 114.65 1aj9 h PHE 103 Ca 0.00 0.00 -0.24 0.00 2.80 0.00 0.00 57.97 60.53 1aj9 h PHE 103 Cb 0.40 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.57 1aj9 h PHE 103 CO 0.00 0.55 -0.90 0.00 -0.60 0.00 0.00 178.31 177.36 1aj9 h ARG 104 N 0.00 0.70 0.20 1.51 3.08 -1.44 -2.74 114.38 115.68 1aj9 h ARG 104 Ca -0.01 -0.65 -0.01 0.00 0.07 0.00 0.00 59.98 59.38 1aj9 h ARG 104 Cb 1.27 0.16 0.00 0.00 0.08 0.00 0.00 29.97 31.48 1aj9 h ARG 104 CO 0.07 1.25 -0.10 -0.07 -1.07 0.00 0.00 179.97 180.06 1aj9 h LEU 105 N 0.44 -0.23 -0.35 3.04 3.38 -1.29 -1.05 115.31 119.25 1aj9 h LEU 105 Ca -0.08 0.00 0.03 0.00 0.09 0.00 0.00 57.88 57.92 1aj9 h LEU 105 Cb 1.53 0.06 -0.03 0.00 0.09 0.00 0.00 40.66 42.31 1aj9 h LEU 105 CO 0.18 -0.16 0.16 0.25 0.09 0.00 0.00 178.44 178.96 1aj9 h LEU 106 N -0.27 0.22 -1.87 1.67 5.85 -1.31 -1.14 115.31 118.46 1aj9 h LEU 106 Ca -0.03 0.02 0.04 0.00 0.84 0.00 0.00 57.88 58.76 1aj9 h LEU 106 Cb 0.21 -0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.21 1aj9 h LEU 106 CO 0.04 0.16 0.18 1.23 -0.34 0.00 0.00 178.44 179.72 1aj9 h GLY 107 N 0.33 0.20 0.48 3.75 0.00 -1.35 0.36 103.07 106.84 1aj9 h GLY 107 Ca 0.15 -0.07 -0.13 0.00 0.00 0.00 0.00 47.33 47.29 1aj9 h GLY 107 CO -0.12 0.06 -0.55 3.43 0.00 0.00 0.00 176.54 179.35 1aj9 h ASN 108 N 0.17 0.32 -0.69 0.19 2.35 -0.68 -1.09 115.58 116.16 1aj9 h ASN 108 Ca 0.11 -0.96 0.01 0.00 -0.55 0.00 0.00 56.30 54.91 1aj9 h ASN 108 Cb 0.23 -0.11 -0.04 0.00 0.05 0.00 0.00 38.32 38.46 1aj9 h ASN 108 CO -0.02 1.26 0.46 -0.37 -1.65 0.00 0.00 177.43 177.11 1aj9 h VAL 109 N -0.56 1.16 -0.37 2.81 -1.51 -0.99 -0.51 116.25 116.28 1aj9 h VAL 109 Ca -0.10 -0.31 0.00 0.00 -1.23 0.00 0.00 66.70 65.06 1aj9 h VAL 109 Cb 1.43 0.16 -0.02 0.00 -2.13 0.00 0.00 31.29 30.74 1aj9 h VAL 109 CO 0.10 0.17 0.24 0.25 -1.23 0.00 0.00 177.57 177.10 1aj9 h LEU 110 N 0.92 0.43 -1.13 4.19 7.12 -0.17 0.05 115.31 126.71 1aj9 h LEU 110 Ca 0.26 -0.02 -0.02 0.00 0.13 0.00 0.00 57.88 58.23 1aj9 h LEU 110 Cb -0.07 -0.11 -0.03 0.00 -0.53 0.00 0.00 40.66 39.92 1aj9 h LEU 110 CO -0.06 0.32 0.35 0.58 -0.13 0.00 0.00 178.44 179.50 1aj9 h VAL 111 N 0.50 1.21 -0.49 1.05 2.07 -0.63 -1.77 116.25 118.19 1aj9 h VAL 111 Ca 0.13 -0.57 -0.12 0.00 0.82 0.00 0.00 66.70 66.97 1aj9 h VAL 111 Cb -0.04 0.32 -0.02 0.00 -1.52 0.00 0.00 31.29 30.03 1aj9 h VAL 111 CO -0.03 0.24 -0.15 0.00 0.02 0.00 0.00 177.57 177.65 1aj9 h VAL 113 N 0.83 1.25 0.00 0.00 2.07 -0.49 -2.10 116.25 117.81 1aj9 h VAL 113 Ca 0.12 -0.58 -0.10 0.00 0.82 0.00 0.00 66.70 66.97 1aj9 h VAL 113 Cb 0.70 -0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.45 1aj9 h VAL 113 CO 0.05 0.27 -0.48 -0.07 0.02 0.00 0.00 177.57 177.37 1aj9 h LEU 114 N 1.25 0.00 -0.11 2.57 3.38 -1.05 -2.81 115.31 118.55 1aj9 h LEU 114 Ca 0.32 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 58.08 1aj9 h LEU 114 Cb -0.03 0.00 0.01 0.00 0.09 0.00 0.00 40.66 40.73 1aj9 h LEU 114 CO -0.06 0.48 -0.75 0.00 0.09 0.00 0.00 178.44 178.19 1aj9 h ALA 115 N 1.52 0.23 -0.18 1.53 0.00 -1.04 -2.45 119.26 118.88 1aj9 h ALA 115 Ca -0.00 -0.59 0.05 0.00 0.00 0.00 0.00 54.91 54.36 1aj9 h ALA 115 Cb 0.99 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.73 1aj9 h ALA 115 CO 0.06 0.59 -0.14 1.25 0.00 0.00 0.00 179.25 181.01 1aj9 h HIS 116 N 0.38 -0.36 0.00 0.00 -0.00 -1.39 -0.38 115.15 113.40 1aj9 h HIS 116 Ca -0.06 0.02 -0.15 0.00 -0.00 0.00 0.00 60.37 60.18 1aj9 h HIS 116 Cb 1.40 0.19 -0.02 0.00 -0.00 0.00 0.00 27.41 28.97 1aj9 h HIS 116 CO 0.10 -0.21 -0.70 0.45 -0.00 0.00 0.00 177.93 177.57 1aj9 h HIS 117 N -0.15 0.00 0.00 5.26 -0.00 -1.58 -3.36 115.15 115.32 1aj9 h HIS 117 Ca 0.11 0.00 -0.18 0.00 -0.00 0.00 0.00 60.37 60.30 1aj9 h HIS 117 Cb 0.32 0.00 -0.03 0.00 -0.00 0.00 0.00 27.41 27.69 1aj9 h HIS 117 CO -0.29 0.70 -1.91 1.19 -0.00 0.00 0.00 177.93 177.62 1aj9 n PHE 118 N -3.68 0.00 -1.35 2.45 3.72 -0.92 -5.09 117.46 112.59 1aj9 n PHE 118 Ca -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.39 1aj9 n PHE 118 Cb 0.69 -0.61 0.00 0.00 -0.94 0.00 0.00 39.48 38.62 1aj9 n PHE 118 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 1aj9 n GLY 119 N 1.94 2.96 0.13 1.37 0.00 -0.16 -2.94 105.19 108.50 1aj9 n GLY 119 Ca -0.17 -0.27 0.03 0.00 0.00 0.00 0.00 46.02 45.61 1aj9 n GLY 119 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1aj9 n LYS 120 N 13.69 0.05 0.04 1.61 4.01 -1.26 0.60 118.16 136.89 1aj9 n LYS 120 Ca 0.00 0.46 -0.04 0.00 -0.51 0.00 0.00 58.31 58.22 1aj9 n LYS 120 Cb 0.00 -2.11 -0.09 0.00 -0.51 0.00 0.00 35.03 32.31 1aj9 n LYS 120 CO 0.00 0.00 0.00 0.93 -1.11 0.00 0.00 177.40 177.22 1aj9 h GLU 121 N 0.00 0.00 -4.46 1.97 5.08 -1.92 -3.39 114.58 111.86 1aj9 h GLU 121 Ca 0.00 0.00 -0.71 0.00 -1.00 0.00 0.00 59.36 57.65 1aj9 h GLU 121 Cb 0.92 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 30.11 1aj9 h GLU 121 CO 0.00 0.61 2.79 0.34 -1.00 0.00 0.00 179.01 181.75 1aj9 n PHE 122 N -3.14 3.82 -1.47 4.33 7.35 0.20 -4.89 117.46 123.67 1aj9 n PHE 122 Ca -0.07 -2.94 -0.30 0.00 -0.76 0.00 0.00 57.45 53.38 1aj9 n PHE 122 Cb 0.92 -2.53 0.10 0.00 0.35 0.00 0.00 39.48 38.32 1aj9 n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1aj9 s THR 123 N 3.24 2.92 0.21 -2.13 -4.23 -1.26 -4.82 115.64 109.57 1aj9 s THR 123 Ca 0.48 0.30 -0.13 0.00 -1.18 0.00 0.00 61.69 61.16 1aj9 s THR 123 Cb 0.11 -2.98 0.23 0.00 1.34 0.00 0.00 72.50 71.20 1aj9 s THR 123 CO -0.04 -0.39 1.63 -0.65 -0.54 0.00 0.00 174.62 174.63 1aj9 h PRO 124 N -1.22 0.00 -0.45 3.99 0.11 -1.97 -1.65 132.00 130.81 1aj9 h PRO 124 Ca -0.48 -0.00 0.02 0.00 0.11 0.00 0.00 66.00 65.66 1aj9 h PRO 124 Cb 1.27 -0.00 -0.03 0.00 0.11 0.00 0.00 31.00 32.35 1aj9 h PRO 124 CO 0.58 0.00 0.26 -1.35 -0.21 0.00 0.00 178.00 177.28 1aj9 h PRO 125 N 0.00 0.51 -0.70 1.05 0.11 -1.97 0.82 132.00 131.82 1aj9 h PRO 125 Ca 0.30 -0.03 0.03 0.00 0.11 0.00 0.00 66.00 66.41 1aj9 h PRO 125 Cb 0.46 -0.11 -0.04 0.00 0.11 0.00 0.00 31.00 31.42 1aj9 h PRO 125 CO -0.65 0.34 0.44 0.28 -0.21 0.00 0.00 178.00 178.20 1aj9 h VAL 126 N 0.52 1.11 -0.30 3.15 2.07 -1.78 -0.98 116.25 120.04 1aj9 h VAL 126 Ca 0.18 -0.30 -0.00 0.00 0.82 0.00 0.00 66.70 67.40 1aj9 h VAL 126 Cb 0.03 0.17 -0.01 0.00 -1.52 0.00 0.00 31.29 29.95 1aj9 h VAL 126 CO -0.09 0.16 0.18 -0.61 0.02 0.00 0.00 177.57 177.22 1aj9 h GLN 127 N 0.87 0.41 -1.00 1.57 4.15 -0.61 0.08 115.11 120.57 1aj9 h GLN 127 Ca 0.27 -0.04 0.16 0.00 0.77 0.00 0.00 58.65 59.81 1aj9 h GLN 127 Cb -0.01 -0.08 -0.10 0.00 0.21 0.00 0.00 27.48 27.50 1aj9 h GLN 127 CO -0.10 0.32 0.62 0.00 -1.93 0.00 0.00 178.83 177.74 1aj9 h ALA 128 N 1.07 1.59 -0.16 3.38 0.00 -0.58 0.36 119.26 124.92 1aj9 h ALA 128 Ca 0.11 0.05 -0.07 0.00 0.00 0.00 0.00 54.91 55.00 1aj9 h ALA 128 Cb 0.01 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 17.66 1aj9 h ALA 128 CO -0.02 0.08 -0.18 0.00 0.00 0.00 0.00 179.25 179.12 1aj9 h ALA 129 N 1.60 0.24 -0.43 0.00 0.00 -0.59 -2.88 119.26 117.20 1aj9 h ALA 129 Ca 0.54 -0.35 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 1aj9 h ALA 129 Cb 0.71 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.43 1aj9 h ALA 129 CO -0.33 0.16 -0.03 1.88 0.00 0.00 0.00 179.25 180.93 1aj9 h TYR 130 N 0.04 0.76 -0.86 0.00 0.05 0.18 -2.82 116.97 114.33 1aj9 h TYR 130 Ca 0.02 -0.11 0.03 0.00 0.05 0.00 0.00 58.73 58.73 1aj9 h TYR 130 Cb 0.73 -0.21 -0.05 0.00 1.01 0.00 0.00 36.73 38.21 1aj9 h TYR 130 CO 0.09 0.73 0.56 1.96 -1.05 0.00 0.00 178.16 180.45 1aj9 h GLN 131 N 0.67 1.05 0.30 4.88 1.08 -0.35 -0.36 115.11 122.38 1aj9 h GLN 131 Ca 0.13 -0.06 -0.01 0.00 -1.45 0.00 0.00 58.65 57.25 1aj9 h GLN 131 Cb 0.46 -0.24 0.00 0.00 -0.05 0.00 0.00 27.48 27.65 1aj9 h GLN 131 CO 0.02 0.70 -0.14 0.87 -0.95 0.00 0.00 178.83 179.33 1aj9 h LYS 132 N 1.09 -0.38 0.04 1.46 1.57 -1.27 -1.22 116.57 117.85 1aj9 h LYS 132 Ca 0.33 0.03 0.03 0.00 -1.87 0.00 0.00 60.65 59.17 1aj9 h LYS 132 Cb -0.01 0.09 -0.04 0.00 0.08 0.00 0.00 32.23 32.35 1aj9 h LYS 132 CO -0.09 -0.16 -0.26 0.28 -0.57 0.00 0.00 179.45 178.65 1aj9 h VAL 133 N -0.54 0.42 -0.59 0.50 2.07 -1.33 -1.14 116.25 115.64 1aj9 h VAL 133 Ca -0.04 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.56 1aj9 h VAL 133 Cb 0.40 0.42 -0.04 0.00 -1.52 0.00 0.00 31.29 30.55 1aj9 h VAL 133 CO 0.07 0.00 0.39 0.58 0.02 0.00 0.00 177.57 178.63 1aj9 h VAL 134 N -0.42 0.95 -0.42 2.57 2.07 -1.02 0.19 116.25 120.18 1aj9 h VAL 134 Ca 0.05 -0.17 -0.12 0.00 0.82 0.00 0.00 66.70 67.29 1aj9 h VAL 134 Cb 0.48 0.41 -0.01 0.00 -1.52 0.00 0.00 31.29 30.65 1aj9 h VAL 134 CO -0.20 0.09 -0.20 0.00 0.02 0.00 0.00 177.57 177.27 1aj9 h ALA 135 N 1.69 0.85 0.89 1.67 0.00 -0.88 -2.96 119.26 120.52 1aj9 h ALA 135 Ca 0.26 -0.37 -0.04 0.00 0.00 0.00 0.00 54.91 54.76 1aj9 h ALA 135 Cb 0.40 -0.16 0.01 0.00 0.00 0.00 0.00 17.79 18.04 1aj9 h ALA 135 CO -0.08 0.64 -0.45 0.78 0.00 0.00 0.00 179.25 180.14 1aj9 h GLY 136 N 0.95 -1.30 0.57 0.00 0.00 0.62 -2.13 103.07 101.78 1aj9 h GLY 136 Ca 0.10 0.49 0.04 0.00 0.00 0.00 0.00 47.33 47.97 1aj9 h GLY 136 CO 0.06 -0.47 -0.06 -2.08 0.00 0.00 0.00 176.54 173.99 1aj9 h VAL 137 N -1.23 0.77 -0.95 4.60 2.07 -1.36 0.28 116.25 120.43 1aj9 h VAL 137 Ca -0.12 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.42 1aj9 h VAL 137 Cb 0.95 0.77 -0.05 0.00 -1.52 0.00 0.00 31.29 31.44 1aj9 h VAL 137 CO 0.19 0.00 0.63 0.00 0.02 0.00 0.00 177.57 178.40 1aj9 h ALA 138 N 1.19 1.22 -0.44 1.67 0.00 -1.52 0.40 119.26 121.78 1aj9 h ALA 138 Ca 0.10 -0.06 -0.13 0.00 0.00 0.00 0.00 54.91 54.82 1aj9 h ALA 138 Cb 0.17 -0.37 -0.01 0.00 0.00 0.00 0.00 17.79 17.57 1aj9 h ALA 138 CO -0.22 0.57 -0.24 -0.91 0.00 0.00 0.00 179.25 178.45 1aj9 h ASN 139 N 1.27 0.94 0.03 0.00 2.35 -0.95 -0.84 115.58 118.38 1aj9 h ASN 139 Ca 0.36 -0.36 -0.00 0.00 -0.55 0.00 0.00 56.30 55.75 1aj9 h ASN 139 Cb -0.10 -0.26 0.00 0.00 0.05 0.00 0.00 38.32 38.01 1aj9 h ASN 139 CO -0.09 1.13 -0.01 0.00 -1.65 0.00 0.00 177.43 176.81 1aj9 h ALA 140 N 0.93 -0.04 -0.12 -0.83 0.00 0.19 -1.47 119.26 117.91 1aj9 h ALA 140 Ca 0.10 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.93 1aj9 h ALA 140 Cb 0.80 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.59 1aj9 h ALA 140 CO 0.07 -0.49 -0.09 -0.07 0.00 0.00 0.00 179.25 178.66 1aj9 h LEU 141 N -0.10 0.17 -0.13 0.00 3.38 -0.17 -1.29 115.31 117.17 1aj9 h LEU 141 Ca -0.00 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 57.94 1aj9 h LEU 141 Cb 0.09 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 40.80 1aj9 h LEU 141 CO 0.01 0.29 -0.21 0.00 0.09 0.00 0.00 178.44 178.62 1aj9 n ALA 142 N -2.50 2.91 -0.31 1.53 0.00 -0.33 -4.41 120.51 117.40 1aj9 n ALA 142 Ca -0.01 -0.26 0.13 0.00 0.00 0.00 0.00 53.44 53.30 1aj9 n ALA 142 Cb 0.22 -1.29 0.28 0.00 0.00 0.00 0.00 19.45 18.66 1aj9 n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1aj9 h HIS 143 N 0.31 0.12 0.00 0.00 2.76 -0.12 0.70 115.15 118.93 1aj9 h HIS 143 Ca 0.00 0.06 0.00 0.00 -2.20 0.00 0.00 60.37 58.23 1aj9 h HIS 143 Cb 0.44 0.09 0.00 0.00 1.55 0.00 0.00 27.41 29.50 1aj9 h HIS 143 CO 0.00 -0.32 0.00 1.63 -1.30 0.00 0.00 177.93 177.94 1aj9 n LYS 144 N -5.36 0.17 0.00 5.26 5.02 -1.26 -2.69 118.16 119.29 1aj9 n LYS 144 Ca 0.21 0.00 0.08 0.00 -2.02 0.00 0.00 58.31 56.59 1aj9 n LYS 144 Cb 0.70 -1.14 -0.09 0.00 -0.02 0.00 0.00 35.03 34.47 1aj9 n LYS 144 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1aj9 n TYR 145 N -0.64 0.00 -0.58 2.13 4.01 0.24 -4.93 117.16 117.39 1aj9 n TYR 145 Ca 0.01 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.75 1aj9 n TYR 145 Cb 0.01 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.04 1aj9 n TYR 145 CO 0.00 0.00 0.00 -2.39 -0.46 0.00 0.00 176.86 174.01