#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lkj n SER 2 N 0.00 0.11 -4.55 6.43 2.88 -1.26 -4.84 113.62 112.39 1lkj n SER 2 Ca 0.00 0.00 -0.31 0.00 -1.33 0.00 0.00 58.87 57.23 1lkj n SER 2 Cb 0.00 0.00 0.17 0.00 -0.75 0.00 0.00 64.21 63.63 1lkj n SER 2 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1lkj n ASN 3 N 0.00 -0.75 -4.78 -3.46 4.13 -1.26 -4.94 115.26 104.20 1lkj n ASN 3 Ca 0.00 0.27 -0.34 0.00 1.68 0.00 0.00 54.58 56.19 1lkj n ASN 3 Cb 0.00 -1.35 0.00 0.00 -1.54 0.00 0.00 39.78 36.90 1lkj n ASN 3 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 1lkj s LEU 4 N -5.07 3.68 0.52 3.41 1.43 -1.26 -5.06 118.68 116.34 1lkj s LEU 4 Ca 0.64 2.05 0.04 0.00 -1.03 0.00 0.00 54.13 55.83 1lkj s LEU 4 Cb -0.22 -4.57 0.02 0.00 0.03 0.00 0.00 46.19 41.45 1lkj s LEU 4 CO 0.62 -1.18 0.28 0.42 0.23 0.00 0.00 176.35 176.71 1lkj s THR 5 N -1.99 1.59 0.43 5.49 -4.23 -1.26 -4.92 115.64 110.75 1lkj s THR 5 Ca 0.69 -1.64 0.10 0.00 -1.18 0.00 0.00 61.69 59.66 1lkj s THR 5 Cb -0.21 -2.24 0.25 0.00 1.34 0.00 0.00 72.50 71.64 1lkj s THR 5 CO 0.29 0.00 2.05 -0.33 -0.54 0.00 0.00 174.62 176.09 1lkj h GLU 6 N 0.98 0.34 -0.15 3.99 4.39 -1.98 1.00 114.58 123.15 1lkj h GLU 6 Ca -0.39 -0.03 -0.07 0.00 0.34 0.00 0.00 59.36 59.20 1lkj h GLU 6 Cb 1.30 -0.07 -0.00 0.00 -0.10 0.00 0.00 28.75 29.88 1lkj h GLU 6 CO 0.63 0.27 -0.19 0.93 -1.16 0.00 0.00 179.01 179.49 1lkj h GLU 7 N 0.35 0.40 -0.44 2.33 5.08 -1.99 -1.01 114.58 119.30 1lkj h GLU 7 Ca 0.09 -0.22 -0.14 0.00 -1.00 0.00 0.00 59.36 58.09 1lkj h GLU 7 Cb 0.04 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.30 1lkj h GLU 7 CO -0.01 0.80 -0.26 1.96 -1.00 0.00 0.00 179.01 180.49 1lkj h GLN 8 N 0.02 0.95 -0.01 2.33 1.08 -1.84 -2.42 115.11 115.22 1lkj h GLN 8 Ca 0.02 -0.44 -0.08 0.00 -1.45 0.00 0.00 58.65 56.70 1lkj h GLN 8 Cb 0.75 -0.02 -0.01 0.00 -0.05 0.00 0.00 27.48 28.15 1lkj h GLN 8 CO 0.05 1.10 -0.36 0.82 -0.95 0.00 0.00 178.83 179.48 1lkj h ILE 9 N 0.78 1.26 -0.13 2.54 2.04 -0.82 -2.65 117.51 120.53 1lkj h ILE 9 Ca 0.09 -1.26 -0.17 0.00 1.00 0.00 0.00 64.86 64.52 1lkj h ILE 9 Cb 0.84 1.67 -0.01 0.00 -0.74 0.00 0.00 36.82 38.59 1lkj h ILE 9 CO 0.07 0.36 -0.63 0.00 0.00 0.00 0.00 178.15 177.96 1lkj h ALA 10 N 1.62 0.68 -0.05 1.87 0.00 -0.95 -2.57 119.26 119.87 1lkj h ALA 10 Ca -0.00 -0.55 -0.01 0.00 0.00 0.00 0.00 54.91 54.35 1lkj h ALA 10 Cb 0.65 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 1lkj h ALA 10 CO 0.05 0.72 0.00 1.49 0.00 0.00 0.00 179.25 181.51 1lkj h GLU 11 N 0.33 0.09 -0.79 0.00 4.81 -1.10 -2.52 114.58 115.40 1lkj h GLU 11 Ca -0.01 -0.03 0.00 0.00 -0.13 0.00 0.00 59.36 59.19 1lkj h GLU 11 Cb 1.17 -0.01 -0.04 0.00 0.63 0.00 0.00 28.75 30.51 1lkj h GLU 11 CO 0.11 0.37 0.50 0.74 -0.73 0.00 0.00 179.01 180.00 1lkj h PHE 12 N -0.20 1.02 -0.92 0.92 0.04 -1.52 -2.02 116.94 114.27 1lkj h PHE 12 Ca 0.01 0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.79 1lkj h PHE 12 Cb 0.32 -0.34 -0.04 0.00 2.20 0.00 0.00 35.95 38.09 1lkj h PHE 12 CO 0.03 0.66 0.56 -0.22 -0.60 0.00 0.00 178.31 178.73 1lkj h LYS 13 N 1.08 1.25 0.02 1.51 3.64 -1.31 0.51 116.57 123.28 1lkj h LYS 13 Ca 0.29 -0.11 -0.00 0.00 -1.27 0.00 0.00 60.65 59.55 1lkj h LYS 13 Cb -0.09 -0.26 0.00 0.00 -0.41 0.00 0.00 32.23 31.47 1lkj h LYS 13 CO -0.06 0.87 -0.01 0.93 -2.27 0.00 0.00 179.45 178.92 1lkj h GLU 14 N 1.27 -0.03 -0.13 1.90 4.39 -0.93 0.20 114.58 121.26 1lkj h GLU 14 Ca 0.33 0.00 -0.14 0.00 0.34 0.00 0.00 59.36 59.89 1lkj h GLU 14 Cb -0.06 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.59 1lkj h GLU 14 CO -0.06 0.10 -0.53 0.00 -1.16 0.00 0.00 179.01 177.36 1lkj h ALA 15 N 0.83 0.86 -0.43 3.43 0.00 -1.21 -2.34 119.26 120.40 1lkj h ALA 15 Ca -0.00 -0.50 -0.14 0.00 0.00 0.00 0.00 54.91 54.27 1lkj h ALA 15 Cb 0.14 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1lkj h ALA 15 CO 0.00 0.68 -0.29 0.35 0.00 0.00 0.00 179.25 179.99 1lkj h PHE 16 N 0.29 1.10 0.00 0.00 3.04 0.23 -2.94 116.94 118.66 1lkj h PHE 16 Ca 0.01 -0.29 -0.11 0.00 3.98 0.00 0.00 57.97 61.55 1lkj h PHE 16 Cb 1.02 -0.25 -0.02 0.00 2.56 0.00 0.00 35.95 39.27 1lkj h PHE 16 CO 0.03 1.11 -0.53 0.00 -2.02 0.00 0.00 178.31 176.89 1lkj h ALA 17 N 0.86 1.09 -0.18 2.41 0.00 -0.52 -2.88 119.26 120.04 1lkj h ALA 17 Ca 0.09 -0.49 -0.01 0.00 0.00 0.00 0.00 54.91 54.50 1lkj h ALA 17 Cb 0.87 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.57 1lkj h ALA 17 CO 0.08 0.67 0.06 -0.07 0.00 0.00 0.00 179.25 179.98 1lkj h LEU 18 N 0.00 0.22 -3.46 0.00 3.38 -1.24 -2.19 115.31 112.02 1lkj h LEU 18 Ca -0.01 -0.02 -0.25 0.00 0.09 0.00 0.00 57.88 57.70 1lkj h LEU 18 Cb 0.96 -0.06 -0.15 0.00 0.09 0.00 0.00 40.66 41.51 1lkj h LEU 18 CO 0.07 0.22 -0.00 0.49 0.09 0.00 0.00 178.44 179.31 1lkj n PHE 19 N -4.44 1.43 -3.92 1.13 3.01 -1.10 -5.00 117.46 108.55 1lkj n PHE 19 Ca -0.00 -1.70 -0.24 0.00 1.01 0.00 0.00 57.45 56.51 1lkj n PHE 19 Cb 0.13 -0.57 -0.04 0.00 -0.01 0.00 0.00 39.48 38.99 1lkj n PHE 19 CO 0.00 0.00 0.00 0.34 1.01 0.00 0.00 176.76 178.11 1lkj s ASP 20 N -2.43 4.65 -0.00 4.37 2.15 -0.83 -4.65 116.67 119.94 1lkj s ASP 20 Ca 0.47 -1.05 -0.01 0.00 0.43 0.00 0.00 52.55 52.39 1lkj s ASP 20 Cb 0.42 -0.21 -0.00 0.00 -0.30 0.00 0.00 42.92 42.82 1lkj s ASP 20 CO 0.01 -0.75 0.36 0.11 -0.17 0.00 0.00 175.17 174.73 1lkj h LYS 21 N 1.12 -0.02 0.00 4.34 1.79 -1.86 -3.50 116.57 118.44 1lkj h LYS 21 Ca -0.41 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.06 1lkj h LYS 21 Cb 1.27 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.93 1lkj h LYS 21 CO 0.63 -0.01 0.00 -0.25 -1.08 0.00 0.00 179.45 178.74 1lkj n ASP 22 N -2.12 -0.42 -0.00 0.86 8.00 -1.26 -4.98 116.55 116.64 1lkj n ASP 22 Ca -0.00 0.11 0.02 0.00 0.71 0.00 0.00 54.79 55.63 1lkj n ASP 22 Cb 0.01 0.69 -0.02 0.00 -0.02 0.00 0.00 41.12 41.78 1lkj n ASP 22 CO 0.00 0.00 0.00 -0.46 -0.39 0.00 0.00 177.20 176.35 1lkj n ASN 23 N -2.33 0.83 0.34 -2.24 0.23 -1.26 -4.75 115.26 106.07 1lkj n ASN 23 Ca 0.00 -0.49 -0.14 0.00 -0.53 0.00 0.00 54.58 53.42 1lkj n ASN 23 Cb 0.00 1.03 -0.07 0.00 -2.08 0.00 0.00 39.78 38.66 1lkj n ASN 23 CO 0.00 0.00 0.00 0.78 -0.93 0.00 0.00 177.26 177.11 1lkj h ASN 24 N 0.00 -0.86 -0.32 0.53 2.35 -1.99 -3.48 115.58 111.81 1lkj h ASN 24 Ca 0.00 0.04 0.00 0.00 -0.55 0.00 0.00 56.30 55.79 1lkj h ASN 24 Cb 0.10 0.24 0.00 0.00 0.05 0.00 0.00 38.32 38.71 1lkj h ASN 24 CO 0.00 -0.56 0.00 0.61 -1.65 0.00 0.00 177.43 175.83 1lkj n GLY 25 N -1.46 0.51 3.38 2.83 0.00 -1.26 -5.04 105.19 104.16 1lkj n GLY 25 Ca -0.11 -0.08 -0.13 0.00 0.00 0.00 0.00 46.02 45.69 1lkj n GLY 25 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1lkj s SER 26 N -1.37 -0.50 0.16 1.61 1.04 -1.26 -3.35 113.70 110.03 1lkj s SER 26 Ca 0.00 0.96 0.10 0.00 0.48 0.00 0.00 55.95 57.49 1lkj s SER 26 Cb 0.00 0.98 -0.04 0.00 0.10 0.00 0.00 66.02 67.05 1lkj s SER 26 CO 0.00 -0.18 -0.22 0.27 0.98 0.00 0.00 173.24 174.09 1lkj s ILE 27 N 0.20 2.04 0.56 -1.02 -4.36 -0.69 -4.34 121.20 113.59 1lkj s ILE 27 Ca -0.00 -1.89 -0.08 0.00 -0.26 0.00 0.00 60.65 58.42 1lkj s ILE 27 Cb -0.03 -1.91 -0.04 0.00 1.25 0.00 0.00 42.46 41.72 1lkj s ILE 27 CO 0.01 -0.17 0.92 -0.44 0.24 0.00 0.00 174.94 175.50 1lkj s SER 28 N -2.49 6.22 0.35 4.36 0.01 -1.26 -1.32 113.70 119.57 1lkj s SER 28 Ca 0.16 1.18 0.05 0.00 1.31 0.00 0.00 55.95 58.65 1lkj s SER 28 Cb -0.08 -2.35 0.71 0.00 0.21 0.00 0.00 66.02 64.52 1lkj s SER 28 CO 0.07 -0.75 1.95 0.77 0.41 0.00 0.00 173.24 175.70 1lkj h SER 29 N -0.07 0.70 -0.31 2.44 4.64 -1.98 -0.62 113.55 118.34 1lkj h SER 29 Ca -0.45 0.00 0.05 0.00 -0.47 0.00 0.00 61.79 60.92 1lkj h SER 29 Cb 1.20 -0.15 -0.02 0.00 -0.31 0.00 0.00 62.40 63.13 1lkj h SER 29 CO 0.62 0.45 0.21 0.77 -0.87 0.00 0.00 176.83 178.01 1lkj h SER 30 N 0.80 0.19 0.92 4.97 4.64 -2.00 -0.88 113.55 122.20 1lkj h SER 30 Ca 0.33 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.65 1lkj h SER 30 Cb 0.26 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.30 1lkj h SER 30 CO -0.11 0.13 -0.83 -0.33 -0.87 0.00 0.00 176.83 174.81 1lkj h GLU 31 N 0.22 0.00 0.05 4.77 5.08 -1.51 -3.38 114.58 119.81 1lkj h GLU 31 Ca 0.14 0.00 0.02 0.00 -1.00 0.00 0.00 59.36 58.51 1lkj h GLU 31 Cb 0.26 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.48 1lkj h GLU 31 CO -0.02 0.00 -0.17 1.25 -1.00 0.00 0.00 179.01 179.07 1lkj h LEU 32 N 0.00 -0.47 -1.52 1.33 5.85 -0.37 0.32 115.31 120.45 1lkj h LEU 32 Ca 0.00 0.06 0.03 0.00 0.84 0.00 0.00 57.88 58.81 1lkj h LEU 32 Cb 0.88 0.19 -0.03 0.00 0.37 0.00 0.00 40.66 42.07 1lkj h LEU 32 CO 0.00 -0.23 0.35 0.00 -0.34 0.00 0.00 178.44 178.22 1lkj h ALA 33 N 0.59 1.71 -0.36 1.25 0.00 -1.73 -1.81 119.26 118.92 1lkj h ALA 33 Ca 0.04 -0.03 -0.15 0.00 0.00 0.00 0.00 54.91 54.77 1lkj h ALA 33 Cb 0.34 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1lkj h ALA 33 CO -0.12 0.23 -0.38 1.15 0.00 0.00 0.00 179.25 180.13 1lkj h THR 34 N 0.63 1.28 -0.79 0.00 2.02 -1.51 -2.44 112.91 112.10 1lkj h THR 34 Ca 0.21 -1.56 -0.01 0.00 0.77 0.00 0.00 66.41 65.82 1lkj h THR 34 Cb 0.06 1.41 -0.04 0.00 -1.74 0.00 0.00 68.15 67.84 1lkj h THR 34 CO -0.05 0.52 0.44 0.58 0.37 0.00 0.00 175.52 177.37 1lkj h VAL 35 N 0.70 1.23 -0.14 3.16 2.07 -0.12 -2.00 116.25 121.14 1lkj h VAL 35 Ca 0.06 -0.57 -0.13 0.00 0.82 0.00 0.00 66.70 66.88 1lkj h VAL 35 Cb 0.96 0.16 -0.01 0.00 -1.52 0.00 0.00 31.29 30.88 1lkj h VAL 35 CO 0.09 0.26 -0.49 0.24 0.02 0.00 0.00 177.57 177.69 1lkj h MET 36 N 1.10 0.37 -0.22 1.57 2.86 -1.32 -2.20 114.93 117.09 1lkj h MET 36 Ca 0.28 -0.21 -0.06 0.00 -2.06 0.00 0.00 59.70 57.65 1lkj h MET 36 Cb 0.02 0.01 -0.01 0.00 0.06 0.00 0.00 31.60 31.68 1lkj h MET 36 CO -0.05 0.78 -0.12 0.00 1.06 0.00 0.00 176.91 178.59 1lkj h ARG 37 N 0.30 0.37 0.11 1.72 3.08 -0.88 -0.41 114.38 118.66 1lkj h ARG 37 Ca 0.02 -0.09 -0.26 0.00 0.07 0.00 0.00 59.98 59.71 1lkj h ARG 37 Cb 0.96 -0.05 0.00 0.00 0.08 0.00 0.00 29.97 30.97 1lkj h ARG 37 CO 0.08 0.49 -1.19 1.03 -1.07 0.00 0.00 179.97 179.31 1lkj h SER 38 N 0.34 0.41 0.36 7.04 0.87 -1.24 -3.22 113.55 118.12 1lkj h SER 38 Ca 0.07 -0.43 -0.02 0.00 -1.23 0.00 0.00 61.79 60.18 1lkj h SER 38 Cb 0.42 -0.13 -0.00 0.00 -0.44 0.00 0.00 62.40 62.25 1lkj h SER 38 CO 0.02 1.32 -0.11 -0.07 -0.53 0.00 0.00 176.83 177.46 1lkj h LEU 39 N 0.09 0.00 0.00 2.23 3.38 -1.11 -3.45 115.31 116.44 1lkj h LEU 39 Ca -0.12 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.85 1lkj h LEU 39 Cb 1.92 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.67 1lkj h LEU 39 CO 0.20 0.11 0.00 0.61 0.09 0.00 0.00 178.44 179.45 1lkj n GLY 40 N -0.71 1.19 3.59 0.83 0.00 -1.03 -5.11 105.19 103.96 1lkj n GLY 40 Ca -0.02 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.73 1lkj n GLY 40 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1lkj s LEU 41 N 0.00 2.20 -0.41 0.99 1.43 -0.19 -5.02 118.68 117.67 1lkj s LEU 41 Ca 0.00 -1.59 0.04 0.00 -1.03 0.00 0.00 54.13 51.55 1lkj s LEU 41 Cb 0.00 -0.42 0.29 0.00 0.03 0.00 0.00 46.19 46.09 1lkj s LEU 41 CO 0.00 -0.81 1.15 -0.24 0.23 0.00 0.00 176.35 176.67 1lkj n SER 42 N -1.16 -2.03 -4.75 2.29 2.88 -1.26 -4.24 113.62 105.35 1lkj n SER 42 Ca -0.09 -2.78 -0.41 0.00 -1.33 0.00 0.00 58.87 54.26 1lkj n SER 42 Cb 0.66 1.48 -0.04 0.00 -0.75 0.00 0.00 64.21 65.56 1lkj n SER 42 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 1lkj s PRO 43 N 0.30 4.60 1.39 -1.46 0.04 -1.26 -5.03 135.00 133.58 1lkj s PRO 43 Ca 0.25 1.78 -0.23 0.00 0.04 0.00 0.00 61.00 62.85 1lkj s PRO 43 Cb 0.26 -3.23 0.36 0.00 0.04 0.00 0.00 34.50 31.92 1lkj s PRO 43 CO -0.15 0.10 0.97 -1.12 0.04 0.00 0.00 177.00 176.84 1lkj s SER 44 N -0.39 -0.78 0.43 6.66 0.01 -1.26 -4.62 113.70 113.75 1lkj s SER 44 Ca 0.48 0.77 0.12 0.00 1.31 0.00 0.00 55.95 58.63 1lkj s SER 44 Cb -0.31 -1.07 0.95 0.00 0.21 0.00 0.00 66.02 65.80 1lkj s SER 44 CO 0.38 -5.18 2.01 -0.08 0.41 0.00 0.00 173.24 170.78 1lkj h GLU 45 N -3.30 0.18 -0.40 12.44 4.81 -1.99 -2.28 114.58 124.05 1lkj h GLU 45 Ca -0.43 -0.03 -0.04 0.00 -0.13 0.00 0.00 59.36 58.74 1lkj h GLU 45 Cb 1.33 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 30.66 1lkj h GLU 45 CO 0.28 0.25 0.11 0.00 -0.73 0.00 0.00 179.01 178.91 1lkj h ALA 46 N 1.78 0.53 -0.47 2.92 0.00 -2.00 -1.00 119.26 121.02 1lkj h ALA 46 Ca 0.04 -0.18 -0.07 0.00 0.00 0.00 0.00 54.91 54.70 1lkj h ALA 46 Cb 0.20 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 1lkj h ALA 46 CO 0.01 0.20 0.04 0.93 0.00 0.00 0.00 179.25 180.42 1lkj h GLU 47 N 0.51 0.81 -0.65 0.00 5.08 -1.77 -2.50 114.58 116.06 1lkj h GLU 47 Ca 0.13 -0.24 -0.03 0.00 -1.00 0.00 0.00 59.36 58.21 1lkj h GLU 47 Cb 0.30 -0.08 -0.03 0.00 0.50 0.00 0.00 28.75 29.43 1lkj h GLU 47 CO -0.00 0.84 0.28 0.28 -1.00 0.00 0.00 179.01 179.41 1lkj h VAL 48 N 0.67 1.22 -0.61 3.13 2.07 -1.27 -2.34 116.25 119.12 1lkj h VAL 48 Ca 0.14 -0.68 -0.06 0.00 0.82 0.00 0.00 66.70 66.92 1lkj h VAL 48 Cb 0.45 0.43 -0.03 0.00 -1.52 0.00 0.00 31.29 30.62 1lkj h VAL 48 CO 0.02 0.28 0.14 -1.13 0.02 0.00 0.00 177.57 176.89 1lkj h ASN 49 N 0.94 0.90 -0.15 0.57 -0.73 -0.92 -1.84 115.58 114.35 1lkj h ASN 49 Ca 0.22 -0.18 -0.00 0.00 1.87 0.00 0.00 56.30 58.21 1lkj h ASN 49 Cb 0.16 -0.24 -0.01 0.00 0.27 0.00 0.00 38.32 38.50 1lkj h ASN 49 CO -0.02 0.88 0.08 -0.78 -0.37 0.00 0.00 177.43 177.22 1lkj h ASP 50 N 0.91 0.20 -0.45 1.15 1.82 -0.99 0.14 116.42 119.20 1lkj h ASP 50 Ca 0.19 -0.11 -0.01 0.00 -0.39 0.00 0.00 57.03 56.72 1lkj h ASP 50 Cb 0.34 -0.05 -0.02 0.00 0.68 0.00 0.00 39.33 40.28 1lkj h ASP 50 CO 0.00 0.25 0.25 -0.07 -1.61 0.00 0.00 179.24 178.06 1lkj h LEU 51 N 0.13 0.56 -1.47 2.28 3.38 -1.31 -1.92 115.31 116.96 1lkj h LEU 51 Ca 0.05 -0.09 -0.06 0.00 0.09 0.00 0.00 57.88 57.88 1lkj h LEU 51 Cb 0.10 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 40.70 1lkj h LEU 51 CO -0.01 0.49 -0.26 0.24 0.09 0.00 0.00 178.44 178.98 1lkj h MET 52 N 0.59 0.00 -0.58 1.13 2.86 -1.15 -2.39 114.93 115.40 1lkj h MET 52 Ca 0.16 0.00 -0.10 0.00 -2.06 0.00 0.00 59.70 57.70 1lkj h MET 52 Cb 0.05 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.69 1lkj h MET 52 CO -0.03 0.26 -0.04 -0.97 1.06 0.00 0.00 176.91 177.20 1lkj h ASN 53 N 0.00 1.02 0.76 1.22 -0.73 0.06 0.80 115.58 118.71 1lkj h ASN 53 Ca -0.00 -0.31 -0.15 0.00 1.87 0.00 0.00 56.30 57.72 1lkj h ASN 53 Cb 0.53 -0.28 -0.02 0.00 0.27 0.00 0.00 38.32 38.82 1lkj h ASN 53 CO 0.03 1.09 -0.70 -0.08 -0.37 0.00 0.00 177.43 177.41 1lkj h GLU 54 N 0.94 0.00 0.00 6.67 4.81 -1.12 -3.36 114.58 122.52 1lkj h GLU 54 Ca 0.16 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.39 1lkj h GLU 54 Cb 0.59 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.97 1lkj h GLU 54 CO 0.04 0.70 -0.33 0.82 -0.73 0.00 0.00 179.01 179.50 1lkj h ILE 55 N 0.00 0.00 -0.56 2.32 2.04 -1.17 -3.42 117.51 116.72 1lkj h ILE 55 Ca -0.01 -0.91 -0.11 0.00 1.00 0.00 0.00 64.86 64.83 1lkj h ILE 55 Cb 1.26 0.00 -0.01 0.00 -0.74 0.00 0.00 36.82 37.34 1lkj h ILE 55 CO 0.09 0.00 0.32 -0.62 0.00 0.00 0.00 178.15 177.94 1lkj s ASP 56 N -5.48 4.17 -0.06 1.72 -1.08 0.28 -4.67 116.67 111.55 1lkj s ASP 56 Ca -0.10 0.03 -0.06 0.00 -0.52 0.00 0.00 52.55 51.90 1lkj s ASP 56 Cb 0.01 -2.55 -0.02 0.00 -1.46 0.00 0.00 42.92 38.91 1lkj s ASP 56 CO 0.14 -3.58 -0.12 0.52 0.52 0.00 0.00 175.17 172.65 1lkj n VAL 57 N 8.54 0.63 -0.52 1.11 0.31 -1.26 -4.76 118.33 122.38 1lkj n VAL 57 Ca 0.44 0.31 0.00 0.00 -0.01 0.00 0.00 64.34 65.09 1lkj n VAL 57 Cb 0.45 -1.76 0.00 0.00 -0.91 0.00 0.00 33.84 31.62 1lkj n VAL 57 CO 0.00 0.00 0.00 -0.90 -1.32 0.00 0.00 176.83 174.61 1lkj n ASP 58 N -3.27 0.00 -0.88 4.52 5.75 -1.26 -4.93 116.55 116.48 1lkj n ASP 58 Ca -0.05 0.00 0.05 0.00 -0.01 0.00 0.00 54.79 54.78 1lkj n ASP 58 Cb 0.18 0.00 0.18 0.00 -1.03 0.00 0.00 41.12 40.45 1lkj n ASP 58 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1lkj n GLY 59 N 5.00 1.31 3.27 6.12 0.00 -1.26 -4.78 105.19 114.85 1lkj n GLY 59 Ca 0.00 -0.42 0.03 0.00 0.00 0.00 0.00 46.02 45.63 1lkj n GLY 59 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 1lkj s ASN 60 N -0.76 -0.37 -0.35 1.61 2.47 -1.26 -5.13 114.94 111.15 1lkj s ASN 60 Ca 0.25 0.45 0.03 0.00 0.42 0.00 0.00 52.86 54.01 1lkj s ASN 60 Cb 0.16 1.40 0.16 0.00 -1.45 0.00 0.00 41.25 41.51 1lkj s ASN 60 CO 0.13 -0.07 0.39 -2.28 -3.72 0.00 0.00 177.10 171.55 1lkj s HIS 61 N 2.43 -0.54 0.24 0.43 2.46 -1.26 -4.90 115.29 114.14 1lkj s HIS 61 Ca -0.01 -0.49 -0.29 0.00 0.47 0.00 0.00 55.06 54.74 1lkj s HIS 61 Cb -0.05 -0.32 -0.09 0.00 -0.13 0.00 0.00 32.58 31.99 1lkj s HIS 61 CO -0.16 -0.98 0.92 -0.65 -2.47 0.00 0.00 174.74 171.40 1lkj s GLN 62 N 1.74 4.78 -0.28 2.88 -0.21 -1.26 -4.69 119.66 122.62 1lkj s GLN 62 Ca 0.15 1.42 -0.25 0.00 0.02 0.00 0.00 55.36 56.70 1lkj s GLN 62 Cb -0.14 -3.21 0.00 0.00 1.00 0.00 0.00 33.01 30.67 1lkj s GLN 62 CO -0.11 0.49 0.87 0.42 -2.12 0.00 0.00 175.29 174.84 1lkj s ILE 63 N -1.24 4.75 0.51 1.08 1.01 -0.43 -4.89 121.20 121.98 1lkj s ILE 63 Ca 0.42 1.47 -0.06 0.00 0.00 0.00 0.00 60.65 62.48 1lkj s ILE 63 Cb -0.25 -4.20 -0.04 0.00 0.01 0.00 0.00 42.46 37.99 1lkj s ILE 63 CO 0.30 -0.23 0.83 -1.61 0.00 0.00 0.00 174.94 174.23 1lkj s GLU 64 N 3.07 3.54 0.58 2.79 2.02 -1.26 -1.70 118.70 127.73 1lkj s GLU 64 Ca 0.36 0.29 0.27 0.00 0.02 0.00 0.00 54.97 55.92 1lkj s GLU 64 Cb -0.14 -2.32 1.59 0.00 0.10 0.00 0.00 34.13 33.36 1lkj s GLU 64 CO 0.11 -0.28 2.08 0.35 0.02 0.00 0.00 175.26 177.54 1lkj h PHE 65 N 0.12 0.00 0.03 1.61 3.57 -1.96 -0.67 116.94 119.64 1lkj h PHE 65 Ca -0.46 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.03 1lkj h PHE 65 Cb 1.20 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.94 1lkj h PHE 65 CO 0.59 0.00 -0.01 0.66 -2.23 0.00 0.00 178.31 177.32 1lkj h SER 66 N 0.00 -0.03 0.31 0.41 4.64 -1.92 -2.15 113.55 114.81 1lkj h SER 66 Ca 0.11 -0.59 -0.06 0.00 -0.47 0.00 0.00 61.79 60.78 1lkj h SER 66 Cb 0.55 0.01 -0.01 0.00 -0.31 0.00 0.00 62.40 62.64 1lkj h SER 66 CO -0.00 0.60 -0.27 -0.33 -0.87 0.00 0.00 176.83 175.96 1lkj h GLU 67 N -0.69 0.00 -0.04 4.77 4.39 -1.77 -2.53 114.58 118.72 1lkj h GLU 67 Ca -0.00 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.67 1lkj h GLU 67 Cb 0.62 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.27 1lkj h GLU 67 CO 0.01 0.27 -0.07 0.35 -1.16 0.00 0.00 179.01 178.41 1lkj h PHE 68 N 0.00 0.14 -0.27 4.33 3.57 -1.15 -2.03 116.94 121.53 1lkj h PHE 68 Ca -0.00 -0.05 0.00 0.00 3.53 0.00 0.00 57.97 61.45 1lkj h PHE 68 Cb 0.49 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 39.19 1lkj h PHE 68 CO 0.00 0.64 0.17 -0.07 -2.23 0.00 0.00 178.31 176.82 1lkj h LEU 69 N -0.40 0.32 -0.05 0.59 3.38 -1.25 -1.33 115.31 116.56 1lkj h LEU 69 Ca 0.00 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.93 1lkj h LEU 69 Cb 0.63 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.30 1lkj h LEU 69 CO 0.02 0.24 -0.11 0.00 0.09 0.00 0.00 178.44 178.68 1lkj h ALA 70 N 1.82 0.08 -0.93 1.53 0.00 -1.40 -2.21 119.26 118.15 1lkj h ALA 70 Ca 0.10 -0.33 0.00 0.00 0.00 0.00 0.00 54.91 54.68 1lkj h ALA 70 Cb -0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 17.79 17.71 1lkj h ALA 70 CO -0.02 -0.05 0.60 -0.07 0.00 0.00 0.00 179.25 179.71 1lkj h LEU 71 N -0.36 1.09 -1.04 0.00 3.38 -1.00 -1.69 115.31 115.68 1lkj h LEU 71 Ca 0.00 -0.04 -0.09 0.00 0.09 0.00 0.00 57.88 57.84 1lkj h LEU 71 Cb 0.69 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 41.16 1lkj h LEU 71 CO 0.02 0.80 -0.29 0.24 0.09 0.00 0.00 178.44 179.31 1lkj h MET 72 N 1.27 0.33 -0.62 1.13 2.86 -1.26 -2.69 114.93 115.96 1lkj h MET 72 Ca 0.34 -0.12 -0.05 0.00 -2.06 0.00 0.00 59.70 57.80 1lkj h MET 72 Cb -0.11 -0.02 -0.03 0.00 0.06 0.00 0.00 31.60 31.50 1lkj h MET 72 CO -0.07 0.59 0.19 1.03 1.06 0.00 0.00 176.91 179.71 1lkj h SER 73 N 0.29 0.90 -0.45 1.22 0.87 -0.66 0.92 113.55 116.64 1lkj h SER 73 Ca 0.04 -0.21 -0.10 0.00 -1.23 0.00 0.00 61.79 60.29 1lkj h SER 73 Cb 0.66 -0.24 -0.02 0.00 -0.44 0.00 0.00 62.40 62.37 1lkj h SER 73 CO 0.05 0.87 -0.09 0.08 -0.53 0.00 0.00 176.83 177.21 1lkj h ARG 74 N 0.88 0.90 0.20 2.24 0.11 -1.26 -0.56 114.38 116.89 1lkj h ARG 74 Ca 0.20 -0.31 -0.32 0.00 0.10 0.00 0.00 59.98 59.65 1lkj h ARG 74 Cb 0.30 -0.07 0.02 0.00 1.11 0.00 0.00 29.97 31.33 1lkj h ARG 74 CO -0.01 0.95 -1.44 1.96 0.10 0.00 0.00 179.97 181.54 1lkj h GLN 75 N 0.82 0.42 -0.26 0.08 1.08 -1.21 -3.31 115.11 112.71 1lkj h GLN 75 Ca 0.14 -0.71 -0.11 0.00 -1.45 0.00 0.00 58.65 56.51 1lkj h GLN 75 Cb 0.61 0.26 -0.01 0.00 -0.05 0.00 0.00 27.48 28.29 1lkj h GLN 75 CO 0.04 1.33 -0.31 -0.07 -0.95 0.00 0.00 178.83 178.87 1lkj h LEU 76 N 0.11 0.56-10.57 1.46 3.38 0.91 -3.44 115.31 107.72 1lkj h LEU 76 Ca -0.23 -0.21 -0.46 0.00 0.09 0.00 0.00 57.88 57.08 1lkj h LEU 76 Cb 2.09 -0.15 0.04 0.00 0.09 0.00 0.00 40.66 42.72 1lkj h LEU 76 CO 0.23 0.84 -0.11 -0.54 0.09 0.00 0.00 178.44 178.95 1lkj s LYS 77 N -4.40 2.42 0.00 1.13 1.02 -0.23 -5.04 119.74 114.64 1lkj s LYS 77 Ca -0.07 -1.31 0.00 0.00 0.02 0.00 0.00 55.97 54.61 1lkj s LYS 77 Cb 0.13 -2.61 0.00 0.00 -0.52 0.00 0.00 37.83 34.83 1lkj s LYS 77 CO 0.81 -0.73 0.90 0.43 -0.92 0.00 0.00 175.35 175.83 1lkj n SER 78 N -2.22 -0.83 -0.78 2.83 7.64 -1.26 -4.83 113.62 114.17 1lkj n SER 78 Ca 0.12 -1.80 0.00 0.00 1.01 0.00 0.00 58.87 58.20 1lkj n SER 78 Cb 0.60 0.25 0.00 0.00 -1.01 0.00 0.00 64.21 64.05 1lkj n SER 78 CO 0.00 0.00 0.00 0.59 -3.01 0.00 0.00 175.04 172.62 1lkj n ASN 79 N 0.00 0.00 -0.72 6.43 5.03 -1.26 -5.19 115.26 119.55 1lkj n ASN 79 Ca -0.23 -0.78 0.00 0.00 0.87 0.00 0.00 54.58 54.43 1lkj n ASN 79 Cb 0.66 0.00 0.00 0.00 -1.02 0.00 0.00 39.78 39.42 1lkj n ASN 79 CO 0.00 0.00 0.00 -0.67 -1.83 0.00 0.00 177.26 174.76 1lkj n ASP 80 N -1.30 0.00 0.00 6.41 2.03 -1.26 -5.01 116.55 117.42 1lkj n ASP 80 Ca 0.00 -0.72 0.10 0.00 0.52 0.00 0.00 54.79 54.69 1lkj n ASP 80 Cb 0.00 0.00 0.45 0.00 -0.72 0.00 0.00 41.12 40.85 1lkj n ASP 80 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 1lkj n SER 81 N -1.53 0.00 -0.03 1.67 3.41 -1.26 -3.71 113.62 112.16 1lkj n SER 81 Ca 0.00 0.48 -0.09 0.00 -0.26 0.00 0.00 58.87 59.00 1lkj n SER 81 Cb 0.00 -0.49 -0.02 0.00 -0.26 0.00 0.00 64.21 63.44 1lkj n SER 81 CO 0.00 0.00 0.00 -0.08 -0.16 0.00 0.00 175.04 174.80 1lkj h GLU 82 N 0.00 -0.25 -0.77 4.33 4.81 -1.93 0.08 114.58 120.85 1lkj h GLU 82 Ca 0.00 0.02 0.12 0.00 -0.13 0.00 0.00 59.36 59.37 1lkj h GLU 82 Cb 0.35 0.06 -0.09 0.00 0.63 0.00 0.00 28.75 29.70 1lkj h GLU 82 CO 0.00 -0.17 0.36 1.96 -0.73 0.00 0.00 179.01 180.44 1lkj h GLN 83 N -0.26 0.55 -0.41 1.92 1.08 -1.97 0.10 115.11 116.12 1lkj h GLN 83 Ca 0.13 -0.03 -0.04 0.00 -1.45 0.00 0.00 58.65 57.25 1lkj h GLN 83 Cb 0.45 -0.12 -0.02 0.00 -0.05 0.00 0.00 27.48 27.74 1lkj h GLN 83 CO -0.36 0.36 0.10 0.93 -0.95 0.00 0.00 178.83 178.92 1lkj h GLU 84 N 0.56 0.65 -0.80 1.46 4.39 -1.49 -2.26 114.58 117.10 1lkj h GLU 84 Ca 0.41 -0.15 -0.04 0.00 0.34 0.00 0.00 59.36 59.92 1lkj h GLU 84 Cb 0.54 -0.09 -0.04 0.00 -0.10 0.00 0.00 28.75 29.06 1lkj h GLU 84 CO -0.34 0.67 0.36 -0.07 -1.16 0.00 0.00 179.01 178.47 1lkj h LEU 85 N 0.52 1.07 -1.53 1.33 3.38 0.15 -2.07 115.31 118.16 1lkj h LEU 85 Ca 0.13 -0.15 -0.03 0.00 0.09 0.00 0.00 57.88 57.91 1lkj h LEU 85 Cb 0.31 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 1lkj h LEU 85 CO 0.00 0.93 -0.07 -0.07 0.09 0.00 0.00 178.44 179.32 1lkj h LEU 86 N 1.15 0.21 0.01 1.67 3.38 -0.62 -1.68 115.31 119.43 1lkj h LEU 86 Ca 0.27 -0.03 -0.00 0.00 0.09 0.00 0.00 57.88 58.21 1lkj h LEU 86 Cb 0.16 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 40.85 1lkj h LEU 86 CO -0.03 0.31 -0.00 -0.08 0.09 0.00 0.00 178.44 178.72 1lkj h GLU 87 N 0.22 -0.01 -0.38 1.13 4.22 -0.78 -1.03 114.58 117.94 1lkj h GLU 87 Ca 0.05 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 59.48 1lkj h GLU 87 Cb 0.26 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.50 1lkj h GLU 87 CO 0.01 0.35 0.20 0.00 -2.18 0.00 0.00 179.01 177.39 1lkj h ALA 88 N 0.61 0.49 -0.25 2.92 0.00 -1.26 -2.26 119.26 119.52 1lkj h ALA 88 Ca -0.00 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 54.80 1lkj h ALA 88 Cb 0.36 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1lkj h ALA 88 CO 0.00 0.03 0.04 0.74 0.00 0.00 0.00 179.25 180.05 1lkj h PHE 89 N 0.49 0.36 -0.49 0.00 0.04 -1.31 -2.48 116.94 113.55 1lkj h PHE 89 Ca 0.13 -0.02 -0.04 0.00 2.80 0.00 0.00 57.97 60.85 1lkj h PHE 89 Cb 0.07 -0.11 -0.02 0.00 2.20 0.00 0.00 35.95 38.09 1lkj h PHE 89 CO -0.02 0.34 0.15 0.87 -0.60 0.00 0.00 178.31 179.05 1lkj h LYS 90 N 0.36 0.76 -0.37 1.51 1.57 -0.61 -1.29 116.57 118.50 1lkj h LYS 90 Ca 0.08 -0.17 -0.01 0.00 -1.87 0.00 0.00 60.65 58.69 1lkj h LYS 90 Cb 0.18 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 32.37 1lkj h LYS 90 CO 0.00 0.72 0.18 0.28 -0.57 0.00 0.00 179.45 180.06 1lkj h VAL 91 N 0.66 1.17 0.00 0.50 2.07 -1.07 -2.30 116.25 117.27 1lkj h VAL 91 Ca 0.16 -0.48 -0.05 0.00 0.82 0.00 0.00 66.70 67.15 1lkj h VAL 91 Cb 0.28 0.80 -0.01 0.00 -1.52 0.00 0.00 31.29 30.84 1lkj h VAL 91 CO -0.00 0.18 -0.22 -0.26 0.02 0.00 0.00 177.57 177.28 1lkj h PHE 92 N 0.46 0.00 0.00 1.57 -1.00 -1.34 -2.14 116.94 114.49 1lkj h PHE 92 Ca 0.13 0.00 -0.02 0.00 2.81 0.00 0.00 57.97 60.89 1lkj h PHE 92 Cb 0.12 0.00 -0.00 0.00 3.61 0.00 0.00 35.95 39.68 1lkj h PHE 92 CO -0.01 0.22 -0.08 0.22 -1.61 0.00 0.00 178.31 177.05 1lkj h ASP 93 N 0.00 0.00 0.00 2.17 3.58 -0.64 -3.45 116.42 118.07 1lkj h ASP 93 Ca -0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 1lkj h ASP 93 Cb 0.42 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.47 1lkj h ASP 93 CO 0.03 0.08 0.00 1.17 -2.88 0.00 0.00 179.24 177.63 1lkj n LYS 94 N -4.18 0.00 0.00 0.28 3.00 -0.81 -4.08 118.16 112.36 1lkj n LYS 94 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.28 1lkj n LYS 94 Cb 0.16 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.19 1lkj n LYS 94 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.40 177.49 1lkj n ASN 95 N 1.08 0.00 0.00 3.14 5.03 -1.26 -5.02 115.26 118.23 1lkj n ASN 95 Ca 0.00 0.39 0.00 0.00 0.87 0.00 0.00 54.58 55.84 1lkj n ASN 95 Cb 0.00 -0.20 0.00 0.00 -1.02 0.00 0.00 39.78 38.56 1lkj n ASN 95 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 1lkj n GLY 96 N 1.14 0.00 0.00 7.41 0.00 -1.26 -5.05 105.19 107.44 1lkj n GLY 96 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1lkj n GLY 96 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1lkj n ASP 97 N 0.00 1.71 -3.29 1.61 5.75 -1.26 -5.01 116.55 116.06 1lkj n ASP 97 Ca 0.00 -1.71 -0.16 0.00 -0.01 0.00 0.00 54.79 52.91 1lkj n ASP 97 Cb 0.00 -0.00 0.08 0.00 -1.03 0.00 0.00 41.12 40.17 1lkj n ASP 97 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1lkj n GLY 98 N -0.35 -0.59 2.84 6.12 0.00 -1.26 -4.99 105.19 106.96 1lkj n GLY 98 Ca 0.00 0.24 -0.15 0.00 0.00 0.00 0.00 46.02 46.11 1lkj n GLY 98 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1lkj s LEU 99 N -5.91 -0.26 0.14 0.99 1.43 -1.26 -3.54 118.68 110.28 1lkj s LEU 99 Ca 0.15 0.06 0.04 0.00 -1.03 0.00 0.00 54.13 53.35 1lkj s LEU 99 Cb -0.02 0.61 -0.04 0.00 0.03 0.00 0.00 46.19 46.76 1lkj s LEU 99 CO 0.71 -0.30 -0.09 0.27 0.23 0.00 0.00 176.35 177.17 1lkj s ILE 100 N 2.39 1.09 0.62 -0.59 -4.36 -0.73 -4.85 121.20 114.78 1lkj s ILE 100 Ca 0.07 -2.04 -0.11 0.00 -0.26 0.00 0.00 60.65 58.31 1lkj s ILE 100 Cb -0.15 -1.84 -0.04 0.00 1.25 0.00 0.00 42.46 41.69 1lkj s ILE 100 CO -0.12 -0.75 1.03 -0.55 0.24 0.00 0.00 174.94 174.79 1lkj s SER 101 N -3.15 6.19 0.39 4.36 0.15 -1.26 -0.71 113.70 119.66 1lkj s SER 101 Ca 0.16 1.41 0.09 0.00 0.70 0.00 0.00 55.95 58.31 1lkj s SER 101 Cb 0.03 -2.45 0.86 0.00 -1.71 0.00 0.00 66.02 62.75 1lkj s SER 101 CO -0.00 -0.90 1.96 0.00 1.20 0.00 0.00 173.24 175.51 1lkj h ALA 102 N -0.34 1.82 0.00 5.45 0.00 -1.97 -1.05 119.26 123.17 1lkj h ALA 102 Ca -0.44 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.45 1lkj h ALA 102 Cb 1.19 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.84 1lkj h ALA 102 CO 0.62 0.05 -0.00 0.00 0.00 0.00 0.00 179.25 179.92 1lkj h ALA 103 N 1.65 -0.00 -0.41 0.00 0.00 -2.00 -0.67 119.26 117.82 1lkj h ALA 103 Ca 0.30 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 55.09 1lkj h ALA 103 Cb 0.38 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.15 1lkj h ALA 103 CO -0.10 -0.43 0.03 0.93 0.00 0.00 0.00 179.25 179.68 1lkj h GLU 104 N -0.14 0.64 -0.58 0.00 5.08 -1.78 -2.25 114.58 115.55 1lkj h GLU 104 Ca -0.00 -0.14 -0.10 0.00 -1.00 0.00 0.00 59.36 58.12 1lkj h GLU 104 Cb 0.14 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.27 1lkj h GLU 104 CO 0.00 0.64 -0.02 1.25 -1.00 0.00 0.00 179.01 179.89 1lkj h LEU 105 N 0.62 1.01 -0.20 1.33 5.85 -0.93 -2.31 115.31 120.68 1lkj h LEU 105 Ca 0.13 -0.29 -0.03 0.00 0.84 0.00 0.00 57.88 58.53 1lkj h LEU 105 Cb 0.35 -0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.10 1lkj h LEU 105 CO 0.01 1.07 0.02 0.50 -0.34 0.00 0.00 178.44 179.70 1lkj h LYS 106 N 0.94 0.34 -0.32 1.25 1.63 -0.73 -1.11 116.57 118.58 1lkj h LYS 106 Ca 0.17 -0.10 0.00 0.00 -0.85 0.00 0.00 60.65 59.87 1lkj h LYS 106 Cb 0.57 -0.04 -0.02 0.00 -0.60 0.00 0.00 32.23 32.14 1lkj h LYS 106 CO 0.03 0.51 0.21 1.25 -3.45 0.00 0.00 179.45 178.01 1lkj h HIS 107 N 0.12 0.40 -0.01 1.91 2.76 -1.34 -1.31 115.15 117.68 1lkj h HIS 107 Ca 0.06 0.01 -0.25 0.00 -2.20 0.00 0.00 60.37 57.99 1lkj h HIS 107 Cb 0.35 -0.13 0.01 0.00 1.55 0.00 0.00 27.41 29.19 1lkj h HIS 107 CO 0.03 0.25 -0.99 0.28 -1.30 0.00 0.00 177.93 176.20 1lkj h VAL 108 N 0.43 1.32 0.00 5.26 2.07 -1.15 -2.84 116.25 121.34 1lkj h VAL 108 Ca 0.12 -2.30 -0.06 0.00 0.82 0.00 0.00 66.70 65.27 1lkj h VAL 108 Cb -0.05 2.37 -0.01 0.00 -1.52 0.00 0.00 31.29 32.08 1lkj h VAL 108 CO -0.03 0.70 -0.30 -0.07 0.02 0.00 0.00 177.57 177.90 1lkj h LEU 109 N 0.34 0.00 -0.08 2.57 3.38 -0.57 -2.40 115.31 118.56 1lkj h LEU 109 Ca -0.11 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 57.66 1lkj h LEU 109 Cb 1.63 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 42.36 1lkj h LEU 109 CO 0.19 0.30 -0.98 0.74 0.09 0.00 0.00 178.44 178.78 1lkj h THR 110 N 0.00 1.67 0.03 0.22 2.02 -1.23 -3.26 112.91 112.36 1lkj h THR 110 Ca -0.00 -3.25 -0.25 0.00 0.77 0.00 0.00 66.41 63.68 1lkj h THR 110 Cb 0.67 2.77 0.01 0.00 -1.74 0.00 0.00 68.15 69.87 1lkj h THR 110 CO 0.04 0.93 -1.03 0.28 0.37 0.00 0.00 175.52 176.10 1lkj h SER 111 N 0.01 0.67 0.13 4.18 0.02 -1.24 -3.16 113.55 114.16 1lkj h SER 111 Ca -0.02 -0.56 -0.01 0.00 -0.84 0.00 0.00 61.79 60.35 1lkj h SER 111 Cb 1.71 -0.21 -0.00 0.00 0.14 0.00 0.00 62.40 64.04 1lkj h SER 111 CO 0.13 1.37 -0.07 0.40 -1.14 0.00 0.00 176.83 177.52 1lkj h ILE 112 N 0.27 0.74 -0.67 3.27 2.04 -1.51 -3.46 117.51 118.19 1lkj h ILE 112 Ca -0.11 -0.27 0.00 0.00 1.00 0.00 0.00 64.86 65.47 1lkj h ILE 112 Cb 1.69 1.16 0.00 0.00 -0.74 0.00 0.00 36.82 38.93 1lkj h ILE 112 CO 0.19 0.07 0.00 0.61 0.00 0.00 0.00 178.15 179.02 1lkj n GLY 113 N -1.13 0.82 0.00 5.37 0.00 -1.20 -4.93 105.19 104.12 1lkj n GLY 113 Ca -0.03 -0.70 0.11 0.00 0.00 0.00 0.00 46.02 45.40 1lkj n GLY 113 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1lkj n GLU 114 N -0.62 0.21 -3.79 1.61 -0.58 -1.24 -4.89 120.64 111.34 1lkj n GLU 114 Ca 0.00 0.09 -0.26 0.00 -0.42 0.00 0.00 57.16 56.57 1lkj n GLU 114 Cb 0.47 -1.50 0.04 0.00 -0.57 0.00 0.00 31.44 29.88 1lkj n GLU 114 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 1lkj n LYS 115 N -1.36 -5.75 -3.39 3.49 4.01 -1.26 -4.94 118.16 108.97 1lkj n LYS 115 Ca 0.09 0.65 -0.41 0.00 -0.51 0.00 0.00 58.31 58.13 1lkj n LYS 115 Cb 0.21 -5.47 -0.09 0.00 -0.51 0.00 0.00 35.03 29.16 1lkj n LYS 115 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 1lkj s LEU 116 N -7.08 4.40 1.03 -0.35 1.43 -1.26 -5.06 118.68 111.78 1lkj s LEU 116 Ca 0.44 -0.18 -0.12 0.00 -1.03 0.00 0.00 54.13 53.25 1lkj s LEU 116 Cb -0.22 -2.36 0.21 0.00 0.03 0.00 0.00 46.19 43.85 1lkj s LEU 116 CO 0.81 -0.34 1.08 0.42 0.23 0.00 0.00 176.35 178.55 1lkj s THR 117 N 2.05 2.14 0.38 5.49 -4.23 -1.26 -4.80 115.64 115.41 1lkj s THR 117 Ca 0.12 0.05 0.07 0.00 -1.18 0.00 0.00 61.69 60.75 1lkj s THR 117 Cb -0.16 -2.16 0.21 0.00 1.34 0.00 0.00 72.50 71.73 1lkj s THR 117 CO 0.12 -0.06 1.97 0.44 -0.54 0.00 0.00 174.62 176.54 1lkj h ASP 118 N -2.19 0.41 -0.48 3.99 5.19 -2.00 -2.14 116.42 119.20 1lkj h ASP 118 Ca -0.53 -0.05 -0.03 0.00 -0.62 0.00 0.00 57.03 55.80 1lkj h ASP 118 Cb 1.30 -0.11 -0.03 0.00 0.18 0.00 0.00 39.33 40.68 1lkj h ASP 118 CO 0.48 0.42 0.21 0.00 -3.12 0.00 0.00 179.24 177.23 1lkj h ALA 119 N 1.65 1.38 0.09 3.45 0.00 -1.99 -1.39 119.26 122.44 1lkj h ALA 119 Ca 0.11 -0.14 -0.00 0.00 0.00 0.00 0.00 54.91 54.87 1lkj h ALA 119 Cb 0.17 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1lkj h ALA 119 CO -0.00 0.47 -0.04 0.93 0.00 0.00 0.00 179.25 180.60 1lkj h GLU 120 N 0.75 -0.12 0.00 0.00 4.39 -1.72 -2.52 114.58 115.36 1lkj h GLU 120 Ca 0.18 0.01 -0.02 0.00 0.34 0.00 0.00 59.36 59.87 1lkj h GLU 120 Cb 0.15 0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 28.82 1lkj h GLU 120 CO -0.02 0.19 -0.07 0.28 -1.16 0.00 0.00 179.01 178.23 1lkj h VAL 121 N -0.44 1.01 -0.49 3.13 2.07 -1.39 -2.12 116.25 118.03 1lkj h VAL 121 Ca -0.01 -0.26 -0.10 0.00 0.82 0.00 0.00 66.70 67.14 1lkj h VAL 121 Cb 0.37 1.14 -0.02 0.00 -1.52 0.00 0.00 31.29 31.26 1lkj h VAL 121 CO 0.02 0.07 -0.10 0.44 0.02 0.00 0.00 177.57 178.03 1lkj h ASP 122 N 0.00 0.94 0.74 0.57 5.19 -1.03 -0.63 116.42 122.19 1lkj h ASP 122 Ca -0.00 -0.35 -0.10 0.00 -0.62 0.00 0.00 57.03 55.95 1lkj h ASP 122 Cb 0.14 -0.26 -0.01 0.00 0.18 0.00 0.00 39.33 39.37 1lkj h ASP 122 CO 0.01 1.07 -0.49 -0.78 -3.12 0.00 0.00 179.24 175.93 1lkj h ASP 123 N 0.79 0.00 0.90 6.45 3.58 -0.97 -2.67 116.42 124.50 1lkj h ASP 123 Ca 0.13 0.00 -0.22 0.00 0.42 0.00 0.00 57.03 57.35 1lkj h ASP 123 Cb 0.65 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 41.68 1lkj h ASP 123 CO 0.04 0.49 -1.05 0.24 -2.88 0.00 0.00 179.24 176.09 1lkj h MET 124 N 0.00 0.07 -0.16 0.28 2.86 -1.17 -3.01 114.93 113.79 1lkj h MET 124 Ca -0.00 -0.11 -0.16 0.00 -2.06 0.00 0.00 59.70 57.36 1lkj h MET 124 Cb 0.99 0.04 0.01 0.00 0.06 0.00 0.00 31.60 32.70 1lkj h MET 124 CO 0.06 1.04 -0.53 -0.07 1.06 0.00 0.00 176.91 178.48 1lkj h LEU 125 N 0.02 0.75 -1.06 1.22 3.38 -1.02 -0.85 115.31 117.76 1lkj h LEU 125 Ca -0.04 -0.60 -0.08 0.00 0.09 0.00 0.00 57.88 57.25 1lkj h LEU 125 Cb 1.80 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 42.31 1lkj h LEU 125 CO 0.15 1.22 -0.17 -0.09 0.09 0.00 0.00 178.44 179.63 1lkj h ARG 126 N 0.33 0.47 0.00 1.13 2.43 -1.57 0.80 114.38 117.96 1lkj h ARG 126 Ca -0.02 -0.15 -0.19 0.00 -0.81 0.00 0.00 59.98 58.81 1lkj h ARG 126 Cb 1.15 -0.04 -0.03 0.00 -0.42 0.00 0.00 29.97 30.63 1lkj h ARG 126 CO 0.11 0.63 -0.93 1.49 -1.51 0.00 0.00 179.97 179.76 1lkj h GLU 127 N 0.42 0.00 0.00 0.20 4.57 -1.50 -3.39 114.58 114.88 1lkj h GLU 127 Ca 0.07 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.25 1lkj h GLU 127 Cb 0.55 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.14 1lkj h GLU 127 CO 0.04 0.92 -0.60 0.28 -1.18 0.00 0.00 179.01 178.47 1lkj n VAL 128 N -3.33 1.19 -1.84 0.32 0.31 -0.33 -4.92 118.33 109.73 1lkj n VAL 128 Ca 0.00 0.24 -0.41 0.00 -0.01 0.00 0.00 64.34 64.16 1lkj n VAL 128 Cb 0.91 -2.22 -0.01 0.00 -0.91 0.00 0.00 33.84 31.62 1lkj n VAL 128 CO 0.00 0.00 0.00 -0.55 -1.32 0.00 0.00 176.83 174.96 1lkj s SER 129 N -5.43 6.41 0.00 4.52 0.15 0.28 -4.90 113.70 114.72 1lkj s SER 129 Ca -0.17 2.99 0.00 0.00 0.70 0.00 0.00 55.95 59.46 1lkj s SER 129 Cb 0.02 -2.66 0.00 0.00 -1.71 0.00 0.00 66.02 61.67 1lkj s SER 129 CO 0.26 -0.83 0.00 -0.67 1.20 0.00 0.00 173.24 173.19 1lkj n ASP 130 N 0.74 1.06 0.00 5.45 -0.08 -1.26 -4.62 116.55 117.84 1lkj n ASP 130 Ca 0.02 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.30 1lkj n ASP 130 Cb 0.39 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.85 1lkj n ASP 130 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1lkj n GLY 131 N 2.43 -1.10 2.03 0.27 0.00 -1.26 -5.10 105.19 102.46 1lkj n GLY 131 Ca 0.00 0.51 0.00 0.00 0.00 0.00 0.00 46.02 46.53 1lkj n GLY 131 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1lkj n SER 132 N 0.00 -0.66 0.00 1.61 2.88 -1.26 -5.12 113.62 111.08 1lkj n SER 132 Ca 0.00 0.25 0.00 0.00 -1.33 0.00 0.00 58.87 57.79 1lkj n SER 132 Cb 0.00 0.78 0.00 0.00 -0.75 0.00 0.00 64.21 64.24 1lkj n SER 132 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1lkj n GLY 133 N 0.41 -1.39 3.73 0.46 0.00 -1.26 -5.13 105.19 102.01 1lkj n GLY 133 Ca 0.00 0.48 -0.25 0.00 0.00 0.00 0.00 46.02 46.25 1lkj n GLY 133 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1lkj s GLU 134 N 0.00 2.62 0.30 1.61 2.02 -1.26 -4.83 118.70 119.15 1lkj s GLU 134 Ca 0.00 -1.06 0.02 0.00 0.02 0.00 0.00 54.97 53.95 1lkj s GLU 134 Cb 0.00 -2.45 -0.03 0.00 0.10 0.00 0.00 34.13 31.75 1lkj s GLU 134 CO 0.00 0.45 0.47 0.42 0.02 0.00 0.00 175.26 176.61 1lkj s ILE 135 N -1.86 5.17 -0.03 -1.63 1.01 0.11 -4.76 121.20 119.21 1lkj s ILE 135 Ca 0.30 -0.69 -0.20 0.00 0.00 0.00 0.00 60.65 60.05 1lkj s ILE 135 Cb -0.09 -3.86 -0.05 0.00 0.01 0.00 0.00 42.46 38.47 1lkj s ILE 135 CO 0.21 -0.46 0.59 0.21 0.00 0.00 0.00 174.94 175.49 1lkj s ASN 136 N -4.00 6.92 0.38 3.58 3.84 -1.26 -1.77 114.94 122.63 1lkj s ASN 136 Ca 0.37 1.10 0.26 0.00 0.21 0.00 0.00 52.86 54.81 1lkj s ASN 136 Cb -0.09 -2.36 0.76 0.00 -0.55 0.00 0.00 41.25 39.01 1lkj s ASN 136 CO 0.33 0.05 1.74 0.16 -2.79 0.00 0.00 177.10 176.60 1lkj h ILE 137 N 4.33 0.00 0.69 -5.21 3.07 -1.94 -3.23 117.51 115.22 1lkj h ILE 137 Ca -0.44 -0.66 -0.03 0.00 1.55 0.00 0.00 64.86 65.28 1lkj h ILE 137 Cb 1.20 1.63 0.01 0.00 -0.27 0.00 0.00 36.82 39.38 1lkj h ILE 137 CO 0.71 0.00 -0.33 1.56 -1.05 0.00 0.00 178.15 179.04 1lkj h GLN 138 N 0.00 -0.89 -0.71 0.16 1.08 -1.92 0.82 115.11 113.65 1lkj h GLN 138 Ca 0.00 0.06 -0.04 0.00 -1.45 0.00 0.00 58.65 57.22 1lkj h GLN 138 Cb 0.75 0.20 -0.03 0.00 -0.05 0.00 0.00 27.48 28.35 1lkj h GLN 138 CO 0.00 -0.58 0.28 1.96 -0.95 0.00 0.00 178.83 179.54 1lkj h GLN 139 N -0.97 1.06 -0.49 1.46 4.20 -1.99 -2.04 115.11 116.33 1lkj h GLN 139 Ca -0.09 -0.19 -0.13 0.00 0.06 0.00 0.00 58.65 58.30 1lkj h GLN 139 Cb 0.72 -0.17 -0.01 0.00 0.30 0.00 0.00 27.48 28.32 1lkj h GLN 139 CO 0.16 0.88 -0.19 0.35 -0.67 0.00 0.00 178.83 179.35 1lkj h PHE 140 N 1.02 1.13 -0.12 2.96 3.04 -1.55 -1.69 116.94 121.73 1lkj h PHE 140 Ca 0.24 -0.26 -0.04 0.00 3.98 0.00 0.00 57.97 61.88 1lkj h PHE 140 Cb 0.21 -0.27 -0.01 0.00 2.56 0.00 0.00 35.95 38.44 1lkj h PHE 140 CO 0.02 1.08 -0.12 0.00 -2.02 0.00 0.00 178.31 177.26 1lkj h ALA 141 N 0.91 1.58 0.11 2.41 0.00 0.96 -2.43 119.26 122.80 1lkj h ALA 141 Ca 0.12 -0.18 -0.26 0.00 0.00 0.00 0.00 54.91 54.58 1lkj h ALA 141 Cb 0.76 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.48 1lkj h ALA 141 CO 0.06 0.31 -1.20 0.00 0.00 0.00 0.00 179.25 178.42 1lkj h ALA 142 N 1.70 0.14 -0.18 0.00 0.00 -1.12 -2.65 119.26 117.16 1lkj h ALA 142 Ca 0.04 -0.87 -0.07 0.00 0.00 0.00 0.00 54.91 54.01 1lkj h ALA 142 Cb 0.33 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.10 1lkj h ALA 142 CO 0.02 0.98 -0.18 -0.07 0.00 0.00 0.00 179.25 180.00 1lkj h LEU 143 N 0.08 0.30 0.04 0.00 3.38 -0.93 0.17 115.31 118.34 1lkj h LEU 143 Ca -0.12 -0.08 -0.06 0.00 0.09 0.00 0.00 57.88 57.72 1lkj h LEU 143 Cb 1.92 -0.08 0.01 0.00 0.09 0.00 0.00 40.66 42.60 1lkj h LEU 143 CO 0.19 0.50 -0.25 -0.07 0.09 0.00 0.00 178.44 178.90 1lkj h LEU 144 N 0.29 0.14 0.21 1.67 3.38 -1.49 -3.39 115.31 116.11 1lkj h LEU 144 Ca 0.05 -0.99 -0.01 0.00 0.09 0.00 0.00 57.88 57.03 1lkj h LEU 144 Cb 0.49 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 41.19 1lkj h LEU 144 CO 0.03 1.12 -0.10 0.28 0.09 0.00 0.00 178.44 179.86 1lkj h SER 145 N -0.81 -0.24 -0.00 -0.43 0.02 -1.44 -3.50 113.55 107.15 1lkj h SER 145 Ca -0.04 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.91 1lkj h SER 145 Cb 1.20 0.06 0.00 0.00 0.14 0.00 0.00 62.40 63.80 1lkj h SER 145 CO 0.05 0.01 0.00 1.17 -1.14 0.00 0.00 176.83 176.92