#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 3.82 -3.79 -3.46 2.88 -1.26 -4.89 113.62 106.92 1lkj n SER 2 Ca 0.00 -3.58 -0.17 0.00 -1.33 0.00 0.00 58.87 53.79 1lkj n SER 2 Cb 0.00 -0.83 -0.16 0.00 -0.75 0.00 0.00 64.21 62.47 1lkj n SER 2 CO 0.00 0.00 0.00 0.21 -1.23 0.00 0.00 175.04 174.02 1lkj s ASN 3 N -1.30 0.46 0.04 -3.46 3.84 -1.26 -5.12 114.94 108.13 1lkj s ASN 3 Ca 0.57 -0.00 -0.30 0.00 0.21 0.00 0.00 52.86 53.33 1lkj s ASN 3 Cb 0.48 -0.18 -0.06 0.00 -0.55 0.00 0.00 41.25 40.93 1lkj s ASN 3 CO 0.11 -0.13 1.30 -0.76 -2.79 0.00 0.00 177.10 174.83 1lkj s LEU 4 N 1.19 4.34 0.91 3.21 1.43 -1.26 -5.02 118.68 123.48 1lkj s LEU 4 Ca -0.07 2.08 -0.14 0.00 -1.03 0.00 0.00 54.13 54.96 1lkj s LEU 4 Cb -0.13 -3.57 0.16 0.00 0.03 0.00 0.00 46.19 42.68 1lkj s LEU 4 CO -0.02 -0.60 1.27 0.42 0.23 0.00 0.00 176.35 177.64 1lkj s THR 5 N 1.64 2.01 0.30 5.49 -4.23 -1.26 -4.77 115.64 114.83 1lkj s THR 5 Ca 0.61 -0.03 -0.00 0.00 -1.18 0.00 0.00 61.69 61.09 1lkj s THR 5 Cb -0.31 -2.98 0.19 0.00 1.34 0.00 0.00 72.50 70.74 1lkj s THR 5 CO 0.27 0.00 1.88 -0.33 -0.54 0.00 0.00 174.62 175.91 1lkj h GLU 6 N -1.42 0.85 -0.46 3.99 5.08 -1.98 -0.62 114.58 120.01 1lkj h GLU 6 Ca -0.45 -0.13 -0.09 0.00 -1.00 0.00 0.00 59.36 57.69 1lkj h GLU 6 Cb 1.26 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 30.35 1lkj h GLU 6 CO 0.46 0.70 -0.06 0.93 -1.00 0.00 0.00 179.01 180.04 1lkj h GLU 7 N 0.84 0.86 -0.29 2.33 5.08 -1.99 -0.36 114.58 121.05 1lkj h GLU 7 Ca 0.20 -0.31 -0.09 0.00 -1.00 0.00 0.00 59.36 58.17 1lkj h GLU 7 Cb 0.16 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.34 1lkj h GLU 7 CO -0.02 0.94 -0.17 1.96 -1.00 0.00 0.00 179.01 180.72 1lkj h GLN 8 N 0.70 0.63 -0.15 2.33 1.08 -1.83 -2.27 115.11 115.59 1lkj h GLN 8 Ca 0.12 -0.29 -0.08 0.00 -1.45 0.00 0.00 58.65 56.96 1lkj h GLN 8 Cb 0.59 -0.01 -0.01 0.00 -0.05 0.00 0.00 27.48 28.00 1lkj h GLN 8 CO 0.04 0.87 -0.26 0.82 -0.95 0.00 0.00 178.83 179.34 1lkj h ILE 9 N 0.37 1.25 -0.16 2.54 2.04 -1.06 -2.66 117.51 119.82 1lkj h ILE 9 Ca 0.06 -1.17 -0.14 0.00 1.00 0.00 0.00 64.86 64.61 1lkj h ILE 9 Cb 0.70 1.43 -0.01 0.00 -0.74 0.00 0.00 36.82 38.20 1lkj h ILE 9 CO 0.05 0.36 -0.48 0.00 0.00 0.00 0.00 178.15 178.07 1lkj h ALA 10 N 1.48 0.86 -0.24 1.87 0.00 -0.92 -2.40 119.26 119.91 1lkj h ALA 10 Ca 0.04 -0.47 -0.05 0.00 0.00 0.00 0.00 54.91 54.42 1lkj h ALA 10 Cb 0.60 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1lkj h ALA 10 CO 0.04 0.66 -0.06 1.49 0.00 0.00 0.00 179.25 181.39 1lkj h GLU 11 N 0.34 0.46 -0.70 0.00 4.81 -1.08 -2.54 114.58 115.88 1lkj h GLU 11 Ca 0.02 -0.18 -0.04 0.00 -0.13 0.00 0.00 59.36 59.03 1lkj h GLU 11 Cb 0.98 -0.03 -0.03 0.00 0.63 0.00 0.00 28.75 30.30 1lkj h GLU 11 CO 0.09 0.69 0.28 0.74 -0.73 0.00 0.00 179.01 180.07 1lkj h PHE 12 N 0.20 1.06 -0.91 0.92 0.04 -1.46 -2.51 116.94 114.28 1lkj h PHE 12 Ca 0.06 -0.08 0.02 0.00 2.80 0.00 0.00 57.97 60.78 1lkj h PHE 12 Cb 0.52 -0.32 -0.05 0.00 2.20 0.00 0.00 35.95 38.30 1lkj h PHE 12 CO 0.05 0.82 0.60 -0.22 -0.60 0.00 0.00 178.31 178.95 1lkj h LYS 13 N 0.99 1.14 0.30 1.51 3.64 -1.35 0.48 116.57 123.28 1lkj h LYS 13 Ca 0.23 -0.07 -0.01 0.00 -1.27 0.00 0.00 60.65 59.53 1lkj h LYS 13 Cb 0.20 -0.26 0.00 0.00 -0.41 0.00 0.00 32.23 31.77 1lkj h LYS 13 CO -0.02 0.75 -0.14 0.93 -2.27 0.00 0.00 179.45 178.70 1lkj h GLU 14 N 1.17 -0.38 -0.26 1.90 4.39 -1.04 0.19 114.58 120.55 1lkj h GLU 14 Ca 0.35 0.03 -0.10 0.00 0.34 0.00 0.00 59.36 59.98 1lkj h GLU 14 Cb -0.05 0.09 -0.01 0.00 -0.10 0.00 0.00 28.75 28.68 1lkj h GLU 14 CO -0.09 -0.13 -0.26 0.00 -1.16 0.00 0.00 179.01 177.37 1lkj h ALA 15 N 0.03 1.07 -0.40 3.43 0.00 -1.24 -2.41 119.26 119.75 1lkj h ALA 15 Ca -0.04 -0.35 -0.15 0.00 0.00 0.00 0.00 54.91 54.37 1lkj h ALA 15 Cb 0.44 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 1lkj h ALA 15 CO 0.07 0.57 -0.32 0.35 0.00 0.00 0.00 179.25 179.92 1lkj h PHE 16 N 0.45 1.09 -0.12 0.00 3.04 0.07 -2.96 116.94 118.50 1lkj h PHE 16 Ca 0.06 -0.31 -0.07 0.00 3.98 0.00 0.00 57.97 61.63 1lkj h PHE 16 Cb 0.69 -0.24 -0.01 0.00 2.56 0.00 0.00 35.95 38.95 1lkj h PHE 16 CO 0.02 1.13 -0.26 0.00 -2.02 0.00 0.00 178.31 177.18 1lkj h ALA 17 N 0.79 1.34 -0.82 2.41 0.00 -0.47 -2.12 119.26 120.40 1lkj h ALA 17 Ca 0.07 -0.30 -0.04 0.00 0.00 0.00 0.00 54.91 54.65 1lkj h ALA 17 Cb 0.91 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.58 1lkj h ALA 17 CO 0.08 0.46 0.36 -0.07 0.00 0.00 0.00 179.25 180.08 1lkj h LEU 18 N 0.20 1.09 -3.72 0.00 3.38 -1.27 -2.40 115.31 112.59 1lkj h LEU 18 Ca 0.03 -0.15 -0.24 0.00 0.09 0.00 0.00 57.88 57.62 1lkj h LEU 18 Cb 0.57 -0.28 -0.14 0.00 0.09 0.00 0.00 40.66 40.90 1lkj h LEU 18 CO 0.04 0.94 0.28 0.49 0.09 0.00 0.00 178.44 180.28 1lkj n PHE 19 N -4.29 2.37 -2.98 1.13 3.01 -1.05 -4.78 117.46 110.87 1lkj n PHE 19 Ca 0.08 -1.29 -0.44 0.00 1.01 0.00 0.00 57.45 56.81 1lkj n PHE 19 Cb 0.16 -0.69 0.00 0.00 -0.01 0.00 0.00 39.48 38.94 1lkj n PHE 19 CO 0.00 0.00 0.00 -3.47 1.01 0.00 0.00 176.76 174.30 1lkj n ASP 20 N -0.36 5.59 -0.00 4.37 -0.08 -0.82 -4.60 116.55 120.65 1lkj n ASP 20 Ca 0.42 -3.13 0.03 0.00 -1.51 0.00 0.00 54.79 50.60 1lkj n ASP 20 Cb 1.38 -1.42 -0.05 0.00 2.34 0.00 0.00 41.12 43.37 1lkj n ASP 20 CO 0.00 0.00 0.00 2.29 0.12 0.00 0.00 177.20 179.61 1lkj n LYS 21 N 3.30 1.55 0.00 -0.67 -0.00 -1.26 -4.77 118.16 116.30 1lkj n LYS 21 Ca 0.31 -0.04 0.00 0.00 -0.00 0.00 0.00 58.31 58.57 1lkj n LYS 21 Cb 0.38 -1.06 0.00 0.00 -0.00 0.00 0.00 35.03 34.35 1lkj n LYS 21 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 1lkj n ASP 22 N -1.57 0.00 0.00 -5.58 8.00 -1.26 -4.85 116.55 111.29 1lkj n ASP 22 Ca -0.01 0.95 0.00 0.00 0.71 0.00 0.00 54.79 56.44 1lkj n ASP 22 Cb 0.15 -0.45 0.00 0.00 -0.02 0.00 0.00 41.12 40.81 1lkj n ASP 22 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1lkj n ASN 23 N -2.09 0.00 0.00 -2.24 4.13 -1.26 -5.08 115.26 108.72 1lkj n ASN 23 Ca 0.00 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.26 1lkj n ASN 23 Cb 0.00 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.24 1lkj n ASN 23 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 1lkj n ASN 24 N -1.54 0.00 -2.88 6.41 4.13 -1.26 -4.98 115.26 115.14 1lkj n ASN 24 Ca 0.00 0.00 -0.14 0.00 1.68 0.00 0.00 54.58 56.12 1lkj n ASN 24 Cb 0.00 0.10 0.00 0.00 -1.54 0.00 0.00 39.78 38.34 1lkj n ASN 24 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1lkj n GLY 25 N -0.39 2.68 3.63 7.41 0.00 -1.26 -4.96 105.19 112.30 1lkj n GLY 25 Ca 0.00 -1.56 -0.14 0.00 0.00 0.00 0.00 46.02 44.32 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 -2.87 -0.75 0.21 1.61 1.04 -1.26 -2.76 113.70 108.92 1lkj s SER 26 Ca 0.34 1.44 0.09 0.00 0.48 0.00 0.00 55.95 58.30 1lkj s SER 26 Cb 0.41 1.46 -0.05 0.00 0.10 0.00 0.00 66.02 67.94 1lkj s SER 26 CO -0.02 -0.25 -0.16 0.27 0.98 0.00 0.00 173.24 174.06 1lkj s ILE 27 N 0.42 1.87 0.58 -1.02 -4.36 0.08 -4.27 121.20 114.50 1lkj s ILE 27 Ca -0.00 -2.17 -0.12 0.00 -0.26 0.00 0.00 60.65 58.10 1lkj s ILE 27 Cb -0.05 -2.04 -0.05 0.00 1.25 0.00 0.00 42.46 41.58 1lkj s ILE 27 CO 0.00 -0.50 0.99 -0.44 0.24 0.00 0.00 174.94 175.23 1lkj s SER 28 N -3.19 6.33 0.52 4.36 0.01 -1.26 -0.16 113.70 120.32 1lkj s SER 28 Ca 0.22 1.40 0.23 0.00 1.31 0.00 0.00 55.95 59.11 1lkj s SER 28 Cb -0.03 -2.46 1.41 0.00 0.21 0.00 0.00 66.02 65.16 1lkj s SER 28 CO 0.08 -0.76 2.12 0.28 0.41 0.00 0.00 173.24 175.37 1lkj h SER 29 N 0.07 0.00 -0.60 2.44 0.02 -1.97 -2.32 113.55 111.19 1lkj h SER 29 Ca -0.45 0.00 -0.05 0.00 -0.84 0.00 0.00 61.79 60.45 1lkj h SER 29 Cb 1.19 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.70 1lkj h SER 29 CO 0.62 0.08 0.16 -1.28 -1.14 0.00 0.00 176.83 175.28 1lkj h SER 30 N 0.00 0.90 1.45 3.07 0.87 -1.97 -2.41 113.55 115.45 1lkj h SER 30 Ca -0.00 -0.22 0.00 0.00 -1.23 0.00 0.00 61.79 60.34 1lkj h SER 30 Cb 0.18 -0.24 0.00 0.00 -0.44 0.00 0.00 62.40 61.90 1lkj h SER 30 CO 0.01 0.88 0.00 -0.33 -0.53 0.00 0.00 176.83 176.86 1lkj h GLU 31 N 0.86 0.00 0.08 2.24 5.08 -1.81 -3.33 114.58 117.70 1lkj h GLU 31 Ca 0.19 0.00 0.02 0.00 -1.00 0.00 0.00 59.36 58.57 1lkj h GLU 31 Cb 0.32 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.53 1lkj h GLU 31 CO -0.00 0.00 -0.30 1.25 -1.00 0.00 0.00 179.01 178.96 1lkj h LEU 32 N 0.00 -0.88 -0.71 1.33 5.85 -1.04 0.22 115.31 120.07 1lkj h LEU 32 Ca 0.00 0.11 0.07 0.00 0.84 0.00 0.00 57.88 58.89 1lkj h LEU 32 Cb 0.72 0.34 -0.06 0.00 0.37 0.00 0.00 40.66 42.03 1lkj h LEU 32 CO 0.00 -0.38 0.40 0.00 -0.34 0.00 0.00 178.44 178.12 1lkj h ALA 33 N 0.20 0.97 -0.76 1.25 0.00 -1.67 -1.39 119.26 117.86 1lkj h ALA 33 Ca 0.04 0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.92 1lkj h ALA 33 Cb 0.55 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.18 1lkj h ALA 33 CO -0.20 0.07 0.27 1.15 0.00 0.00 0.00 179.25 180.54 1lkj h THR 34 N 0.72 1.26 -0.53 0.00 2.02 -1.56 -2.33 112.91 112.48 1lkj h THR 34 Ca 0.33 -0.86 -0.02 0.00 0.77 0.00 0.00 66.41 66.63 1lkj h THR 34 Cb 0.22 0.39 -0.02 0.00 -1.74 0.00 0.00 68.15 67.00 1lkj h THR 34 CO -0.20 0.34 0.27 0.58 0.37 0.00 0.00 175.52 176.88 1lkj h VAL 35 N 1.11 1.19 -0.12 3.16 2.07 0.42 -2.06 116.25 122.02 1lkj h VAL 35 Ca 0.25 -0.54 -0.03 0.00 0.82 0.00 0.00 66.70 67.20 1lkj h VAL 35 Cb 0.26 0.57 -0.01 0.00 -1.52 0.00 0.00 31.29 30.59 1lkj h VAL 35 CO -0.01 0.22 -0.07 0.24 0.02 0.00 0.00 177.57 177.97 1lkj h MET 36 N 0.71 0.17 -0.35 1.57 2.86 -1.00 -1.28 114.93 117.62 1lkj h MET 36 Ca 0.18 -0.03 -0.15 0.00 -2.06 0.00 0.00 59.70 57.65 1lkj h MET 36 Cb 0.10 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 31.72 1lkj h MET 36 CO -0.02 0.26 -0.38 0.00 1.06 0.00 0.00 176.91 177.82 1lkj h ARG 37 N 0.17 0.82 -0.03 1.72 3.08 -0.85 -1.78 114.38 117.51 1lkj h ARG 37 Ca 0.04 -0.42 -0.19 0.00 0.07 0.00 0.00 59.98 59.47 1lkj h ARG 37 Cb 0.23 0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.29 1lkj h ARG 37 CO 0.01 1.06 -0.80 1.03 -1.07 0.00 0.00 179.97 180.20 1lkj h SER 38 N 0.68 0.38 0.07 7.04 0.87 -0.89 -3.08 113.55 118.63 1lkj h SER 38 Ca 0.06 -0.28 -0.01 0.00 -1.23 0.00 0.00 61.79 60.33 1lkj h SER 38 Cb 0.94 -0.12 -0.00 0.00 -0.44 0.00 0.00 62.40 62.79 1lkj h SER 38 CO 0.09 1.04 -0.02 -0.07 -0.53 0.00 0.00 176.83 177.33 1lkj h LEU 39 N 0.20 0.00 0.00 2.23 3.38 -1.19 -3.45 115.31 116.48 1lkj h LEU 39 Ca -0.04 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.93 1lkj h LEU 39 Cb 1.40 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.15 1lkj h LEU 39 CO 0.13 0.02 0.00 0.61 0.09 0.00 0.00 178.44 179.30 1lkj n GLY 40 N -1.19 1.68 2.69 0.83 0.00 -1.16 -5.10 105.19 102.94 1lkj n GLY 40 Ca -0.03 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.76 1lkj n GLY 40 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1lkj n LEU 41 N 0.00 0.00 -2.71 0.99 4.77 -0.68 -5.05 117.00 114.33 1lkj n LEU 41 Ca 0.00 -2.40 -0.06 0.00 -0.03 0.00 0.00 56.01 53.52 1lkj n LEU 41 Cb 0.00 0.43 0.07 0.00 -2.33 0.00 0.00 43.42 41.59 1lkj n LEU 41 CO 0.00 -0.35 0.41 -0.24 -1.33 0.00 0.00 177.39 175.88 1lkj n SER 42 N -1.36 -2.09 -4.75 -1.43 2.88 -1.26 -4.42 113.62 101.19 1lkj n SER 42 Ca -0.12 -2.62 -0.41 0.00 -1.33 0.00 0.00 58.87 54.39 1lkj n SER 42 Cb 0.48 1.34 -0.04 0.00 -0.75 0.00 0.00 64.21 65.24 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 0.38 4.56 1.11 -1.46 0.04 -1.26 -5.01 135.00 133.36 1lkj s PRO 43 Ca 0.28 1.83 -0.12 0.00 0.04 0.00 0.00 61.00 63.03 1lkj s PRO 43 Cb 0.23 -3.22 0.25 0.00 0.04 0.00 0.00 34.50 31.80 1lkj s PRO 43 CO -0.16 0.05 1.05 -1.12 0.04 0.00 0.00 177.00 176.87 1lkj s SER 44 N -0.33 1.38 0.56 6.66 0.01 -1.26 -4.64 113.70 116.08 1lkj s SER 44 Ca 0.49 1.69 0.24 0.00 1.31 0.00 0.00 55.95 59.68 1lkj s SER 44 Cb -0.32 -2.38 1.52 0.00 0.21 0.00 0.00 66.02 65.05 1lkj s SER 44 CO 0.39 -3.98 2.12 -0.08 0.41 0.00 0.00 173.24 172.10 1lkj h GLU 45 N -2.47 0.00 -0.20 12.44 4.57 -2.00 -1.29 114.58 125.64 1lkj h GLU 45 Ca -0.57 0.00 -0.18 0.00 -1.18 0.00 0.00 59.36 57.43 1lkj h GLU 45 Cb 1.32 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.91 1lkj h GLU 45 CO 0.48 0.00 -0.56 0.00 -1.18 0.00 0.00 179.01 177.75 1lkj h ALA 46 N 1.87 0.33 -0.47 2.92 0.00 -1.94 -2.51 119.26 119.45 1lkj h ALA 46 Ca 0.08 -0.52 -0.08 0.00 0.00 0.00 0.00 54.91 54.39 1lkj h ALA 46 Cb 0.37 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 1lkj h ALA 46 CO -0.00 0.56 -0.04 0.93 0.00 0.00 0.00 179.25 180.70 1lkj h GLU 47 N 0.45 0.81 -0.35 0.00 5.08 -1.57 -2.33 114.58 116.67 1lkj h GLU 47 Ca -0.01 -0.24 -0.05 0.00 -1.00 0.00 0.00 59.36 58.05 1lkj h GLU 47 Cb 1.18 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 30.33 1lkj h GLU 47 CO 0.12 0.84 0.01 0.28 -1.00 0.00 0.00 179.01 179.26 1lkj h VAL 48 N 0.75 1.26 -0.18 3.13 2.07 -1.37 -2.41 116.25 119.49 1lkj h VAL 48 Ca 0.14 -0.95 -0.03 0.00 0.82 0.00 0.00 66.70 66.68 1lkj h VAL 48 Cb 0.51 1.19 -0.01 0.00 -1.52 0.00 0.00 31.29 31.45 1lkj h VAL 48 CO 0.03 0.32 -0.01 -1.13 0.02 0.00 0.00 177.57 176.79 1lkj h ASN 49 N 0.43 0.24 0.04 0.57 -0.00 -1.28 -0.61 115.58 114.97 1lkj h ASN 49 Ca 0.10 -0.03 -0.00 0.00 -0.00 0.00 0.00 56.30 56.37 1lkj h ASN 49 Cb 0.44 -0.06 0.00 0.00 -0.00 0.00 0.00 38.32 38.70 1lkj h ASN 49 CO 0.02 0.30 -0.02 -0.78 -0.00 0.00 0.00 177.43 176.95 1lkj h ASP 50 N 0.26 -0.04 -0.74 1.15 3.58 -1.10 0.14 116.42 119.66 1lkj h ASP 50 Ca 0.06 -0.36 -0.06 0.00 0.42 0.00 0.00 57.03 57.10 1lkj h ASP 50 Cb 0.20 0.01 -0.03 0.00 1.72 0.00 0.00 39.33 41.23 1lkj h ASP 50 CO 0.01 0.34 0.25 -0.07 -2.88 0.00 0.00 179.24 176.88 1lkj h LEU 51 N -0.44 1.07 -0.92 2.28 4.07 -1.19 -2.50 115.31 117.68 1lkj h LEU 51 Ca -0.01 -0.20 -0.09 0.00 0.08 0.00 0.00 57.88 57.66 1lkj h LEU 51 Cb 0.40 -0.28 -0.02 0.00 1.08 0.00 0.00 40.66 41.84 1lkj h LEU 51 CO 0.01 0.99 -0.19 0.24 -1.08 0.00 0.00 178.44 178.40 1lkj h MET 52 N 1.10 0.57 -0.77 1.13 2.86 -1.08 -2.60 114.93 116.14 1lkj h MET 52 Ca 0.24 -0.20 -0.03 0.00 -2.06 0.00 0.00 59.70 57.65 1lkj h MET 52 Cb 0.29 -0.04 -0.04 0.00 0.06 0.00 0.00 31.60 31.87 1lkj h MET 52 CO -0.01 0.74 0.35 -0.97 1.06 0.00 0.00 176.91 178.08 1lkj h ASN 53 N 0.51 1.03 -0.29 1.22 -0.73 -0.54 0.68 115.58 117.46 1lkj h ASN 53 Ca 0.08 -0.15 -0.09 0.00 1.87 0.00 0.00 56.30 58.01 1lkj h ASN 53 Cb 0.62 -0.27 -0.02 0.00 0.27 0.00 0.00 38.32 38.93 1lkj h ASN 53 CO 0.04 0.89 -0.14 -0.08 -0.37 0.00 0.00 177.43 177.78 1lkj h GLU 54 N 1.10 0.72 0.00 6.67 4.57 -1.23 -3.30 114.58 123.11 1lkj h GLU 54 Ca 0.26 -0.25 -0.00 0.00 -1.18 0.00 0.00 59.36 58.20 1lkj h GLU 54 Cb 0.15 -0.06 -0.00 0.00 -0.16 0.00 0.00 28.75 28.68 1lkj h GLU 54 CO -0.03 0.83 -0.01 0.82 -1.18 0.00 0.00 179.01 179.44 1lkj h ILE 55 N 0.65 0.21 -0.96 2.32 2.04 -1.06 -3.42 117.51 117.29 1lkj h ILE 55 Ca 0.11 -1.16 -0.26 0.00 1.00 0.00 0.00 64.86 64.55 1lkj h ILE 55 Cb 0.60 0.40 -0.00 0.00 -0.74 0.00 0.00 36.82 37.08 1lkj h ILE 55 CO 0.04 0.07 0.96 -0.67 0.00 0.00 0.00 178.15 178.55 1lkj n ASP 56 N -4.76 1.92 -0.04 1.72 -0.08 0.23 -4.70 116.55 110.84 1lkj n ASP 56 Ca -0.01 -0.91 -0.04 0.00 -1.51 0.00 0.00 54.79 52.31 1lkj n ASP 56 Cb 0.06 -1.57 -0.01 0.00 2.34 0.00 0.00 41.12 41.94 1lkj n ASP 56 CO 0.00 0.00 0.00 0.52 0.12 0.00 0.00 177.20 177.84 1lkj n VAL 57 N 8.26 0.81 0.00 5.18 0.31 -1.26 -4.77 118.33 126.87 1lkj n VAL 57 Ca 0.43 0.29 -0.11 0.00 -0.01 0.00 0.00 64.34 64.94 1lkj n VAL 57 Cb 0.47 -1.86 -0.14 0.00 -0.91 0.00 0.00 33.84 31.40 1lkj n VAL 57 CO 0.00 0.00 0.00 -0.78 -1.32 0.00 0.00 176.83 174.73 1lkj h ASP 58 N -0.46 0.11 0.00 4.52 1.82 -1.99 -3.50 116.42 116.92 1lkj h ASP 58 Ca 0.00 -0.20 0.00 0.00 -0.39 0.00 0.00 57.03 56.44 1lkj h ASP 58 Cb 0.46 -0.04 0.00 0.00 0.68 0.00 0.00 39.33 40.43 1lkj h ASP 58 CO 0.00 1.18 0.00 0.61 -1.61 0.00 0.00 179.24 179.42 1lkj n GLY 59 N 1.60 -0.67 2.04 -0.78 0.00 -1.26 -4.96 105.19 101.17 1lkj n GLY 59 Ca -0.17 0.27 -0.17 0.00 0.00 0.00 0.00 46.02 45.95 1lkj n GLY 59 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 1lkj n ASN 60 N 0.00 6.15 -4.60 1.61 2.04 -1.26 -4.88 115.26 114.32 1lkj n ASN 60 Ca 0.00 -2.94 -0.43 0.00 -0.44 0.00 0.00 54.58 50.77 1lkj n ASN 60 Cb 0.00 -1.17 -0.03 0.00 -2.53 0.00 0.00 39.78 36.05 1lkj n ASN 60 CO 0.00 0.00 0.00 -2.28 -0.44 0.00 0.00 177.26 174.54 1lkj s HIS 61 N -1.15 1.47 0.28 -2.53 2.46 -1.26 -4.95 115.29 109.62 1lkj s HIS 61 Ca 0.41 0.56 -0.27 0.00 0.47 0.00 0.00 55.06 56.22 1lkj s HIS 61 Cb 0.27 -4.02 -0.09 0.00 -0.13 0.00 0.00 32.58 28.60 1lkj s HIS 61 CO -0.07 -3.60 0.93 -0.65 -2.47 0.00 0.00 174.74 168.88 1lkj s GLN 62 N 5.96 4.68 -0.41 2.88 -0.21 -1.26 -4.42 119.66 126.88 1lkj s GLN 62 Ca 0.91 1.37 -0.18 0.00 0.02 0.00 0.00 55.36 57.48 1lkj s GLN 62 Cb -0.28 -3.00 0.02 0.00 1.00 0.00 0.00 33.01 30.74 1lkj s GLN 62 CO 0.34 0.39 0.47 0.42 -2.12 0.00 0.00 175.29 174.79 1lkj s ILE 63 N -1.43 5.05 0.60 1.08 1.01 0.78 -4.87 121.20 123.41 1lkj s ILE 63 Ca 0.46 -0.17 -0.10 0.00 0.00 0.00 0.00 60.65 60.84 1lkj s ILE 63 Cb -0.21 -4.03 -0.04 0.00 0.01 0.00 0.00 42.46 38.18 1lkj s ILE 63 CO 0.27 -0.39 0.99 -1.61 0.00 0.00 0.00 174.94 174.19 1lkj s GLU 64 N 2.25 3.57 0.55 2.79 2.02 -1.26 -0.74 118.70 127.87 1lkj s GLU 64 Ca 0.14 0.64 0.24 0.00 0.02 0.00 0.00 54.97 56.01 1lkj s GLU 64 Cb -0.16 -2.13 1.44 0.00 0.10 0.00 0.00 34.13 33.38 1lkj s GLU 64 CO 0.14 -0.52 2.07 0.35 0.02 0.00 0.00 175.26 177.32 1lkj h PHE 65 N -0.23 0.00 0.15 1.61 3.57 -1.92 0.02 116.94 120.13 1lkj h PHE 65 Ca -0.45 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.05 1lkj h PHE 65 Cb 1.19 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.94 1lkj h PHE 65 CO 0.64 0.00 -0.07 1.03 -2.23 0.00 0.00 178.31 177.68 1lkj h SER 66 N 0.00 -0.17 -0.19 0.41 0.87 -1.91 -2.19 113.55 110.37 1lkj h SER 66 Ca 0.13 -0.33 -0.08 0.00 -1.23 0.00 0.00 61.79 60.28 1lkj h SER 66 Cb 0.57 0.04 -0.02 0.00 -0.44 0.00 0.00 62.40 62.56 1lkj h SER 66 CO -0.00 0.28 -0.12 -0.33 -0.53 0.00 0.00 176.83 176.13 1lkj h GLU 67 N -0.65 0.57 0.16 2.24 4.39 -1.79 -2.68 114.58 116.82 1lkj h GLU 67 Ca -0.02 -0.17 -0.01 0.00 0.34 0.00 0.00 59.36 59.50 1lkj h GLU 67 Cb 0.49 -0.06 0.00 0.00 -0.10 0.00 0.00 28.75 29.08 1lkj h GLU 67 CO 0.03 0.68 -0.08 0.35 -1.16 0.00 0.00 179.01 178.83 1lkj h PHE 68 N 0.52 -0.20 -0.91 4.33 3.57 -1.00 0.30 116.94 123.55 1lkj h PHE 68 Ca 0.10 -0.00 0.07 0.00 3.53 0.00 0.00 57.97 61.66 1lkj h PHE 68 Cb 0.51 0.07 -0.07 0.00 2.79 0.00 0.00 35.95 39.25 1lkj h PHE 68 CO 0.02 -0.07 0.57 -0.07 -2.23 0.00 0.00 178.31 176.54 1lkj h LEU 69 N -0.29 0.89 -0.03 0.59 3.38 -1.29 0.43 115.31 118.99 1lkj h LEU 69 Ca -0.02 0.02 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1lkj h LEU 69 Cb 0.23 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 40.81 1lkj h LEU 69 CO 0.04 0.56 -0.03 0.00 0.09 0.00 0.00 178.44 179.10 1lkj h ALA 70 N 1.44 0.05 -0.34 1.53 0.00 -1.16 -1.20 119.26 119.58 1lkj h ALA 70 Ca 0.41 -0.25 -0.03 0.00 0.00 0.00 0.00 54.91 55.04 1lkj h ALA 70 Cb 0.22 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1lkj h ALA 70 CO -0.19 -0.19 0.09 -0.07 0.00 0.00 0.00 179.25 178.89 1lkj h LEU 71 N -0.36 0.44 -0.20 0.00 3.38 0.02 -2.37 115.31 116.22 1lkj h LEU 71 Ca 0.01 -0.05 -0.10 0.00 0.09 0.00 0.00 57.88 57.82 1lkj h LEU 71 Cb 0.50 -0.11 -0.00 0.00 0.09 0.00 0.00 40.66 41.14 1lkj h LEU 71 CO 0.01 0.44 -0.28 0.24 0.09 0.00 0.00 178.44 178.94 1lkj h MET 72 N 0.48 0.55 -0.08 1.13 2.86 -0.06 -1.93 114.93 117.87 1lkj h MET 72 Ca 0.11 -0.32 -0.00 0.00 -2.06 0.00 0.00 59.70 57.43 1lkj h MET 72 Cb 0.18 0.03 -0.00 0.00 0.06 0.00 0.00 31.60 31.86 1lkj h MET 72 CO -0.01 0.92 0.04 1.03 1.06 0.00 0.00 176.91 179.95 1lkj h SER 73 N 0.22 0.09 0.99 1.22 0.87 -0.86 0.85 113.55 116.92 1lkj h SER 73 Ca 0.02 -0.00 -0.21 0.00 -1.23 0.00 0.00 61.79 60.37 1lkj h SER 73 Cb 0.86 -0.02 -0.03 0.00 -0.44 0.00 0.00 62.40 62.76 1lkj h SER 73 CO 0.07 0.08 -1.01 0.03 -0.53 0.00 0.00 176.83 175.47 1lkj h ARG 74 N 0.11 0.01 0.00 2.24 3.08 -1.29 -3.31 114.38 115.22 1lkj h ARG 74 Ca 0.03 -0.02 -0.21 0.00 0.07 0.00 0.00 59.98 59.85 1lkj h ARG 74 Cb 0.01 0.01 -0.04 0.00 0.08 0.00 0.00 29.97 30.03 1lkj h ARG 74 CO -0.00 1.01 -1.47 -0.56 -1.07 0.00 0.00 179.97 177.87 1lkj h GLN 75 N 0.00 0.00 -2.72 0.04 3.07 -0.47 -3.38 115.11 111.65 1lkj h GLN 75 Ca -0.01 0.00 -0.74 0.00 0.09 0.00 0.00 58.65 57.99 1lkj h GLN 75 Cb 1.78 0.00 -0.11 0.00 0.08 0.00 0.00 27.48 29.22 1lkj h GLN 75 CO 0.13 0.41 2.52 1.28 0.09 0.00 0.00 178.83 183.26 1lkj n LEU 76 N -2.98 8.02 -4.25 0.06 4.77 0.28 -4.91 117.00 117.99 1lkj n LEU 76 Ca -0.11 -4.83 -0.14 0.00 -0.03 0.00 0.00 56.01 50.90 1lkj n LEU 76 Cb 0.92 -1.39 -0.10 0.00 -2.33 0.00 0.00 43.42 40.52 1lkj n LEU 76 CO 0.44 2.01 -0.28 -0.75 -1.33 0.00 0.00 177.39 177.48 1lkj s LYS 77 N -0.74 1.22 -0.92 3.23 2.47 -1.26 -4.90 119.74 118.84 1lkj s LYS 77 Ca 0.54 -1.63 -0.14 0.00 -1.56 0.00 0.00 55.97 53.19 1lkj s LYS 77 Cb 0.18 -0.11 -0.09 0.00 -1.46 0.00 0.00 37.83 36.34 1lkj s LYS 77 CO -0.09 -0.26 2.07 0.43 0.16 0.00 0.00 175.35 177.67 1lkj n SER 78 N -0.32 3.94 -3.93 1.43 7.64 -1.26 -4.73 113.62 116.39 1lkj n SER 78 Ca -0.02 -2.53 -0.29 0.00 1.01 0.00 0.00 58.87 57.04 1lkj n SER 78 Cb 0.65 -1.16 -0.12 0.00 -1.01 0.00 0.00 64.21 62.57 1lkj n SER 78 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1lkj s ASN 79 N 4.04 4.90 0.49 6.43 4.22 -1.26 -4.94 114.94 128.83 1lkj s ASN 79 Ca 0.49 -3.72 0.00 0.00 -2.14 0.00 0.00 52.86 47.49 1lkj s ASN 79 Cb 0.13 -1.67 0.00 0.00 1.28 0.00 0.00 41.25 40.98 1lkj s ASN 79 CO 0.03 -0.12 0.00 0.47 -2.04 0.00 0.00 177.10 175.44 1lkj n ASP 80 N 2.18 -0.95 0.27 3.54 9.92 -1.26 -4.28 116.55 125.96 1lkj n ASP 80 Ca 0.18 -0.01 0.12 0.00 -0.53 0.00 0.00 54.79 54.54 1lkj n ASP 80 Cb 0.35 0.00 0.76 0.00 -0.64 0.00 0.00 41.12 41.59 1lkj n ASP 80 CO 0.00 0.00 0.00 0.77 0.13 0.00 0.00 177.20 178.10 1lkj h SER 81 N -0.95 0.00 0.23 -2.24 4.64 -1.95 -2.21 113.55 111.07 1lkj h SER 81 Ca 0.00 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.31 1lkj h SER 81 Cb 0.00 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.09 1lkj h SER 81 CO 0.00 0.04 -0.11 -0.08 -0.87 0.00 0.00 176.83 175.82 1lkj h GLU 82 N 0.00 -0.29 -0.83 4.77 4.81 -1.86 -2.60 114.58 118.58 1lkj h GLU 82 Ca -0.00 0.02 0.07 0.00 -0.13 0.00 0.00 59.36 59.32 1lkj h GLU 82 Cb 0.09 0.07 -0.05 0.00 0.63 0.00 0.00 28.75 29.49 1lkj h GLU 82 CO 0.01 0.08 0.54 1.96 -0.73 0.00 0.00 179.01 180.87 1lkj h GLN 83 N -0.87 0.86 -0.43 1.92 1.08 -1.78 -1.74 115.11 114.15 1lkj h GLN 83 Ca -0.03 -0.05 -0.02 0.00 -1.45 0.00 0.00 58.65 57.10 1lkj h GLN 83 Cb 0.51 -0.19 -0.02 0.00 -0.05 0.00 0.00 27.48 27.73 1lkj h GLN 83 CO 0.05 0.57 0.21 0.93 -0.95 0.00 0.00 178.83 179.63 1lkj h GLU 84 N 0.88 0.62 -0.65 1.46 4.39 -1.42 -1.87 114.58 117.99 1lkj h GLU 84 Ca 0.36 -0.09 -0.03 0.00 0.34 0.00 0.00 59.36 59.95 1lkj h GLU 84 Cb 0.28 -0.11 -0.03 0.00 -0.10 0.00 0.00 28.75 28.79 1lkj h GLU 84 CO -0.14 0.53 0.30 -0.07 -1.16 0.00 0.00 179.01 178.48 1lkj h LEU 85 N 0.55 0.86 -1.35 1.33 3.38 -0.93 -2.27 115.31 116.88 1lkj h LEU 85 Ca 0.15 -0.14 -0.01 0.00 0.09 0.00 0.00 57.88 57.97 1lkj h LEU 85 Cb 0.12 -0.22 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 1lkj h LEU 85 CO -0.02 0.76 0.32 -0.07 0.09 0.00 0.00 178.44 179.52 1lkj h LEU 86 N 0.90 0.67 0.07 1.67 3.38 -1.07 -0.74 115.31 120.19 1lkj h LEU 86 Ca 0.22 -0.04 -0.00 0.00 0.09 0.00 0.00 57.88 58.15 1lkj h LEU 86 Cb 0.13 -0.17 0.00 0.00 0.09 0.00 0.00 40.66 40.71 1lkj h LEU 86 CO -0.03 0.53 -0.03 -0.08 0.09 0.00 0.00 178.44 178.92 1lkj h GLU 87 N 0.77 -0.09 -0.44 1.13 4.22 -0.77 0.29 114.58 119.69 1lkj h GLU 87 Ca 0.20 0.01 -0.03 0.00 0.08 0.00 0.00 59.36 59.62 1lkj h GLU 87 Cb -0.00 0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.25 1lkj h GLU 87 CO -0.04 0.05 0.16 0.00 -2.18 0.00 0.00 179.01 177.01 1lkj h ALA 88 N 0.71 0.57 -0.32 2.92 0.00 -1.17 -2.41 119.26 119.56 1lkj h ALA 88 Ca -0.01 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 1lkj h ALA 88 Cb 0.18 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 1lkj h ALA 88 CO 0.02 0.19 0.13 0.74 0.00 0.00 0.00 179.25 180.33 1lkj h PHE 89 N 0.57 0.43 -0.44 0.00 0.04 -1.01 -2.35 116.94 114.17 1lkj h PHE 89 Ca 0.14 -0.01 -0.06 0.00 2.80 0.00 0.00 57.97 60.85 1lkj h PHE 89 Cb 0.22 -0.14 -0.02 0.00 2.20 0.00 0.00 35.95 38.21 1lkj h PHE 89 CO 0.01 0.34 0.04 -0.22 -0.60 0.00 0.00 178.31 177.88 1lkj h LYS 90 N 0.44 0.75 -0.77 1.51 3.11 -0.46 -2.30 116.57 118.86 1lkj h LYS 90 Ca 0.11 -0.22 -0.03 0.00 -2.81 0.00 0.00 60.65 57.71 1lkj h LYS 90 Cb 0.09 -0.08 -0.04 0.00 -1.00 0.00 0.00 32.23 31.20 1lkj h LYS 90 CO -0.01 0.79 0.38 0.28 -2.81 0.00 0.00 179.45 178.08 1lkj h VAL 91 N 0.60 1.24 0.00 2.00 2.07 -1.06 -1.86 116.25 119.25 1lkj h VAL 91 Ca 0.13 -0.66 -0.06 0.00 0.82 0.00 0.00 66.70 66.93 1lkj h VAL 91 Cb 0.43 0.24 -0.01 0.00 -1.52 0.00 0.00 31.29 30.43 1lkj h VAL 91 CO 0.01 0.28 -0.29 -0.26 0.02 0.00 0.00 177.57 177.34 1lkj h PHE 92 N 1.09 0.00 -4.13 1.57 -1.00 -1.26 -3.43 116.94 109.78 1lkj h PHE 92 Ca 0.27 0.00 -0.46 0.00 2.81 0.00 0.00 57.97 60.58 1lkj h PHE 92 Cb 0.10 0.00 0.01 0.00 3.61 0.00 0.00 35.95 39.67 1lkj h PHE 92 CO 0.01 0.29 0.37 0.34 -1.61 0.00 0.00 178.31 177.71 1lkj s ASP 93 N -6.51 6.55 -0.22 2.17 2.15 -0.70 -5.01 116.67 115.10 1lkj s ASP 93 Ca -0.02 1.70 -0.14 0.00 0.43 0.00 0.00 52.55 54.53 1lkj s ASP 93 Cb 0.13 -2.53 -0.09 0.00 -0.30 0.00 0.00 42.92 40.13 1lkj s ASP 93 CO 0.67 -0.63 -0.32 0.29 -0.17 0.00 0.00 175.17 175.01 1lkj n LYS 94 N -1.24 0.51 -0.05 4.34 4.76 -1.26 -4.54 118.16 120.67 1lkj n LYS 94 Ca 0.07 0.22 -0.02 0.00 -2.87 0.00 0.00 58.31 55.72 1lkj n LYS 94 Cb 0.54 -1.37 0.24 0.00 -1.84 0.00 0.00 35.03 32.60 1lkj n LYS 94 CO 0.00 0.00 0.00 -0.97 -1.37 0.00 0.00 177.40 175.06 1lkj h ASN 95 N -0.89 0.61 -0.88 4.39 -0.73 -1.94 -3.47 115.58 112.66 1lkj h ASN 95 Ca -0.45 -0.12 0.00 0.00 1.87 0.00 0.00 56.30 57.60 1lkj h ASN 95 Cb 1.36 -0.16 0.00 0.00 0.27 0.00 0.00 38.32 39.79 1lkj h ASN 95 CO -0.27 0.66 0.00 0.61 -0.37 0.00 0.00 177.43 178.06 1lkj n GLY 96 N -0.83 0.54 0.26 1.57 0.00 -1.26 -5.01 105.19 100.46 1lkj n GLY 96 Ca 0.02 -0.24 0.06 0.00 0.00 0.00 0.00 46.02 45.86 1lkj n GLY 96 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1lkj n ASP 97 N -0.31 1.42 -3.50 1.61 -0.08 -1.26 -4.99 116.55 109.44 1lkj n ASP 97 Ca 0.00 -2.67 -0.19 0.00 -1.51 0.00 0.00 54.79 50.41 1lkj n ASP 97 Cb 0.24 -0.34 0.08 0.00 2.34 0.00 0.00 41.12 43.44 1lkj n ASP 97 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1lkj n GLY 98 N -0.86 -0.39 2.66 0.27 0.00 -1.26 -4.96 105.19 100.66 1lkj n GLY 98 Ca 0.10 0.13 -0.23 0.00 0.00 0.00 0.00 46.02 46.02 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 -6.59 0.18 0.14 0.99 1.43 -1.26 -2.65 118.68 110.92 1lkj s LEU 99 Ca 0.12 -0.43 0.04 0.00 -1.03 0.00 0.00 54.13 52.83 1lkj s LEU 99 Cb -0.05 -0.02 -0.04 0.00 0.03 0.00 0.00 46.19 46.10 1lkj s LEU 99 CO 0.74 -0.34 -0.09 0.27 0.23 0.00 0.00 176.35 177.16 1lkj s ILE 100 N 2.21 1.08 0.63 -0.59 -4.36 -0.80 -4.85 121.20 114.51 1lkj s ILE 100 Ca 0.04 -2.04 -0.11 0.00 -0.26 0.00 0.00 60.65 58.28 1lkj s ILE 100 Cb -0.16 -1.83 -0.03 0.00 1.25 0.00 0.00 42.46 41.69 1lkj s ILE 100 CO -0.10 -0.76 1.04 -0.55 0.24 0.00 0.00 174.94 174.81 1lkj s SER 101 N -3.15 6.14 0.43 4.36 0.15 -1.26 -0.60 113.70 119.77 1lkj s SER 101 Ca 0.16 1.41 0.18 0.00 0.70 0.00 0.00 55.95 58.40 1lkj s SER 101 Cb 0.03 -2.43 1.10 0.00 -1.71 0.00 0.00 66.02 63.01 1lkj s SER 101 CO -0.00 -0.93 1.87 0.00 1.20 0.00 0.00 173.24 175.38 1lkj h ALA 102 N -0.36 2.22 0.27 5.45 0.00 -1.93 -1.10 119.26 123.82 1lkj h ALA 102 Ca -0.44 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.47 1lkj h ALA 102 Cb 1.20 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.96 1lkj h ALA 102 CO 0.62 -0.49 -0.13 0.00 0.00 0.00 0.00 179.25 179.25 1lkj h ALA 103 N 1.62 -0.37 -0.23 0.00 0.00 -1.97 0.09 119.26 118.40 1lkj h ALA 103 Ca 0.45 -0.12 -0.03 0.00 0.00 0.00 0.00 54.91 55.21 1lkj h ALA 103 Cb 1.14 0.14 -0.01 0.00 0.00 0.00 0.00 17.79 19.06 1lkj h ALA 103 CO -0.16 -0.65 0.02 0.93 0.00 0.00 0.00 179.25 179.39 1lkj h GLU 104 N -0.48 0.33 -0.29 0.00 5.08 -1.67 -2.47 114.58 115.09 1lkj h GLU 104 Ca -0.04 -0.05 -0.10 0.00 -1.00 0.00 0.00 59.36 58.18 1lkj h GLU 104 Cb 0.36 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 29.54 1lkj h GLU 104 CO 0.06 0.34 -0.20 1.25 -1.00 0.00 0.00 179.01 179.46 1lkj h LEU 105 N 0.32 0.67 -1.09 1.33 5.85 -0.88 -2.36 115.31 119.17 1lkj h LEU 105 Ca 0.08 -0.44 -0.01 0.00 0.84 0.00 0.00 57.88 58.35 1lkj h LEU 105 Cb 0.18 -0.19 -0.04 0.00 0.37 0.00 0.00 40.66 40.99 1lkj h LEU 105 CO 0.00 0.97 0.43 0.50 -0.34 0.00 0.00 178.44 180.01 1lkj h LYS 106 N 0.38 1.07 -0.14 1.25 3.64 -0.58 -0.95 116.57 121.25 1lkj h LYS 106 Ca 0.06 -0.11 -0.11 0.00 -1.27 0.00 0.00 60.65 59.21 1lkj h LYS 106 Cb 0.75 -0.22 -0.01 0.00 -0.41 0.00 0.00 32.23 32.34 1lkj h LYS 106 CO 0.05 0.78 -0.40 1.25 -2.27 0.00 0.00 179.45 178.86 1lkj h HIS 107 N 1.08 0.35 -0.12 1.91 2.76 -1.36 -2.48 115.15 117.30 1lkj h HIS 107 Ca 0.28 -0.09 -0.11 0.00 -2.20 0.00 0.00 60.37 58.24 1lkj h HIS 107 Cb 0.01 -0.08 0.00 0.00 1.55 0.00 0.00 27.41 28.89 1lkj h HIS 107 CO 0.01 0.66 -0.37 0.28 -1.30 0.00 0.00 177.93 177.20 1lkj h VAL 108 N 0.25 1.38 -0.33 5.26 2.07 -0.82 -1.47 116.25 122.60 1lkj h VAL 108 Ca 0.02 -1.69 -0.02 0.00 0.82 0.00 0.00 66.70 65.84 1lkj h VAL 108 Cb 0.82 2.13 -0.02 0.00 -1.52 0.00 0.00 31.29 32.70 1lkj h VAL 108 CO 0.06 0.50 0.13 -0.07 0.02 0.00 0.00 177.57 178.21 1lkj h LEU 109 N 0.04 0.41 -0.04 2.57 3.38 -1.14 -0.83 115.31 119.71 1lkj h LEU 109 Ca -0.01 -0.04 -0.21 0.00 0.09 0.00 0.00 57.88 57.71 1lkj h LEU 109 Cb 1.00 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.61 1lkj h LEU 109 CO 0.08 0.38 -0.98 0.74 0.09 0.00 0.00 178.44 178.75 1lkj h THR 110 N 0.46 1.70 -0.13 0.22 2.02 -1.40 -3.19 112.91 112.59 1lkj h THR 110 Ca 0.12 -3.35 -0.21 0.00 0.77 0.00 0.00 66.41 63.74 1lkj h THR 110 Cb 0.11 2.81 0.01 0.00 -1.74 0.00 0.00 68.15 69.34 1lkj h THR 110 CO -0.01 0.96 -0.73 -1.28 0.37 0.00 0.00 175.52 174.83 1lkj h SER 111 N 0.00 0.88 0.17 4.18 0.87 -0.60 -3.08 113.55 115.97 1lkj h SER 111 Ca -0.01 -0.64 -0.02 0.00 -1.23 0.00 0.00 61.79 59.89 1lkj h SER 111 Cb 1.74 -0.26 -0.00 0.00 -0.44 0.00 0.00 62.40 63.43 1lkj h SER 111 CO 0.13 1.37 -0.08 0.40 -0.53 0.00 0.00 176.83 178.13 1lkj h ILE 112 N 0.44 0.68 0.00 2.23 2.04 -1.26 -3.46 117.51 118.19 1lkj h ILE 112 Ca -0.05 -0.31 0.00 0.00 1.00 0.00 0.00 64.86 65.49 1lkj h ILE 112 Cb 1.37 1.19 0.00 0.00 -0.74 0.00 0.00 36.82 38.64 1lkj h ILE 112 CO 0.15 0.08 0.00 0.61 0.00 0.00 0.00 178.15 178.99 1lkj n GLY 113 N -1.04 0.71 3.77 5.37 0.00 -1.16 -5.00 105.19 107.83 1lkj n GLY 113 Ca -0.02 -0.71 -0.39 0.00 0.00 0.00 0.00 46.02 44.90 1lkj n GLY 113 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1lkj s GLU 114 N -3.19 4.11 -1.58 1.61 0.41 -1.21 -4.89 118.70 113.97 1lkj s GLU 114 Ca 0.00 1.99 -0.11 0.00 -0.41 0.00 0.00 54.97 56.44 1lkj s GLU 114 Cb 0.00 -2.80 -0.05 0.00 -1.78 0.00 0.00 34.13 29.50 1lkj s GLU 114 CO 0.00 -0.32 2.75 1.17 -0.49 0.00 0.00 175.26 178.37 1lkj n LYS 115 N 0.28 3.48 -4.87 1.61 4.81 -1.26 -4.87 118.16 117.34 1lkj n LYS 115 Ca 0.03 -2.34 -0.28 0.00 -0.87 0.00 0.00 58.31 54.86 1lkj n LYS 115 Cb 0.45 -2.94 -0.17 0.00 0.02 0.00 0.00 35.03 32.39 1lkj n LYS 115 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 1lkj s LEU 116 N 0.71 1.86 0.00 3.14 1.43 -1.26 -5.14 118.68 119.42 1lkj s LEU 116 Ca 0.63 -0.40 0.00 0.00 -1.03 0.00 0.00 54.13 53.33 1lkj s LEU 116 Cb 0.17 -1.07 0.00 0.00 0.03 0.00 0.00 46.19 45.32 1lkj s LEU 116 CO -0.07 0.11 0.00 0.35 0.23 0.00 0.00 176.35 176.97 1lkj n THR 117 N 3.55 0.00 0.09 5.49 -2.24 -1.26 -4.94 114.28 114.98 1lkj n THR 117 Ca -0.20 0.00 -0.13 0.00 -2.27 0.00 0.00 64.05 61.44 1lkj n THR 117 Cb 0.52 -1.79 -0.12 0.00 -2.10 0.00 0.00 70.33 66.85 1lkj n THR 117 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1lkj h ASP 118 N 0.00 0.32 -0.73 3.42 5.19 -2.00 -3.21 116.42 119.40 1lkj h ASP 118 Ca 0.00 -0.33 -0.03 0.00 -0.62 0.00 0.00 57.03 56.05 1lkj h ASP 118 Cb 0.00 -0.10 -0.03 0.00 0.18 0.00 0.00 39.33 39.37 1lkj h ASP 118 CO 0.00 1.24 0.35 0.00 -3.12 0.00 0.00 179.24 177.71 1lkj h ALA 119 N 0.72 0.95 0.13 3.45 0.00 -1.99 -1.55 119.26 120.96 1lkj h ALA 119 Ca -0.10 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 1lkj h ALA 119 Cb 1.86 -0.29 0.00 0.00 0.00 0.00 0.00 17.79 19.36 1lkj h ALA 119 CO 0.18 0.51 -0.06 0.93 0.00 0.00 0.00 179.25 180.81 1lkj h GLU 120 N 1.03 -0.16 0.00 0.00 4.39 -1.94 -2.25 114.58 115.64 1lkj h GLU 120 Ca 0.25 0.01 -0.00 0.00 0.34 0.00 0.00 59.36 59.96 1lkj h GLU 120 Cb 0.12 0.04 -0.00 0.00 -0.10 0.00 0.00 28.75 28.80 1lkj h GLU 120 CO -0.03 -0.00 -0.01 0.28 -1.16 0.00 0.00 179.01 178.08 1lkj h VAL 121 N -0.29 0.69 -0.13 3.13 2.07 -1.53 -1.83 116.25 118.36 1lkj h VAL 121 Ca -0.02 -0.04 -0.04 0.00 0.82 0.00 0.00 66.70 67.42 1lkj h VAL 121 Cb 0.24 1.03 -0.00 0.00 -1.52 0.00 0.00 31.29 31.03 1lkj h VAL 121 CO 0.03 0.01 -0.07 -0.78 0.02 0.00 0.00 177.57 176.78 1lkj h ASP 122 N 0.00 0.30 0.19 0.57 1.82 -0.72 0.28 116.42 118.86 1lkj h ASP 122 Ca -0.00 -0.42 -0.10 0.00 -0.39 0.00 0.00 57.03 56.12 1lkj h ASP 122 Cb 0.03 -0.08 -0.01 0.00 0.68 0.00 0.00 39.33 39.94 1lkj h ASP 122 CO 0.00 0.65 -0.36 -0.78 -1.61 0.00 0.00 179.24 177.14 1lkj h ASP 123 N -0.06 0.26 0.97 2.28 1.82 -0.98 -2.69 116.42 118.02 1lkj h ASP 123 Ca 0.03 -0.10 -0.15 0.00 -0.39 0.00 0.00 57.03 56.42 1lkj h ASP 123 Cb 0.54 -0.07 -0.02 0.00 0.68 0.00 0.00 39.33 40.46 1lkj h ASP 123 CO 0.02 0.61 -0.73 0.24 -1.61 0.00 0.00 179.24 177.77 1lkj h MET 124 N 0.22 0.00 -0.17 0.28 2.86 -1.27 -2.91 114.93 113.94 1lkj h MET 124 Ca 0.02 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.58 1lkj h MET 124 Cb 0.75 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.40 1lkj h MET 124 CO 0.06 0.73 -0.21 -0.07 1.06 0.00 0.00 176.91 178.48 1lkj h LEU 125 N 0.00 0.48 -1.15 1.22 3.38 -0.66 -0.91 115.31 117.68 1lkj h LEU 125 Ca -0.01 -0.50 -0.09 0.00 0.09 0.00 0.00 57.88 57.38 1lkj h LEU 125 Cb 1.41 -0.14 -0.01 0.00 0.09 0.00 0.00 40.66 42.02 1lkj h LEU 125 CO 0.10 0.88 -0.39 0.03 0.09 0.00 0.00 178.44 179.15 1lkj h ARG 126 N 0.10 0.07 0.00 1.13 3.08 -1.55 0.88 114.38 118.08 1lkj h ARG 126 Ca 0.02 -0.03 -0.15 0.00 0.07 0.00 0.00 59.98 59.89 1lkj h ARG 126 Cb 0.76 -0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.79 1lkj h ARG 126 CO 0.05 0.45 -0.74 1.49 -1.07 0.00 0.00 179.97 180.15 1lkj h GLU 127 N 0.06 0.00 0.04 0.04 4.81 -1.45 -3.34 114.58 114.74 1lkj h GLU 127 Ca 0.00 0.00 -0.37 0.00 -0.13 0.00 0.00 59.36 58.86 1lkj h GLU 127 Cb 0.72 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 30.05 1lkj h GLU 127 CO 0.05 0.73 -2.24 0.28 -0.73 0.00 0.00 179.01 177.10 1lkj n VAL 128 N -3.28 1.58 -1.68 0.32 0.31 -0.35 -4.87 118.33 110.36 1lkj n VAL 128 Ca 0.01 -0.66 -0.43 0.00 -0.01 0.00 0.00 64.34 63.25 1lkj n VAL 128 Cb 0.83 -1.35 -0.03 0.00 -0.91 0.00 0.00 33.84 32.38 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 -6.50 5.96 -0.27 4.52 0.15 0.30 -4.84 113.70 113.03 1lkj s SER 129 Ca -0.25 2.20 -0.06 0.00 0.70 0.00 0.00 55.95 58.54 1lkj s SER 129 Cb 0.08 -2.52 -0.14 0.00 -1.71 0.00 0.00 66.02 61.72 1lkj s SER 129 CO 0.71 -1.51 -0.29 -0.67 1.20 0.00 0.00 173.24 172.68 1lkj n ASP 130 N 9.63 1.97 -0.15 5.45 2.03 -1.26 -4.62 116.55 129.59 1lkj n ASP 130 Ca 0.25 0.10 0.01 0.00 0.52 0.00 0.00 54.79 55.66 1lkj n ASP 130 Cb 0.43 -0.60 0.04 0.00 -0.72 0.00 0.00 41.12 40.27 1lkj n ASP 130 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1lkj n GLY 131 N 1.79 2.93 3.75 0.27 0.00 -1.26 -4.96 105.19 107.71 1lkj n GLY 131 Ca -0.50 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.44 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 -0.26 0.00 0.00 1.61 2.88 -1.26 -4.89 113.62 111.69 1lkj n SER 132 Ca 0.03 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.57 1lkj n SER 132 Cb 0.29 -1.21 0.00 0.00 -0.75 0.00 0.00 64.21 62.54 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 -2.00 1.08 3.86 0.46 0.00 -1.26 -4.97 105.19 102.37 1lkj n GLY 133 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.71 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 0.93 3.86 0.09 1.61 0.41 -1.26 -4.52 118.70 119.82 1lkj s GLU 134 Ca 0.00 0.56 0.08 0.00 -0.41 0.00 0.00 54.97 55.21 1lkj s GLU 134 Cb 0.00 -2.39 -0.04 0.00 -1.78 0.00 0.00 34.13 29.92 1lkj s GLU 134 CO 0.00 0.01 -0.18 0.42 -0.49 0.00 0.00 175.26 175.02 1lkj s ILE 135 N -2.26 2.83 -0.27 -1.63 1.01 0.23 -4.82 121.20 116.30 1lkj s ILE 135 Ca 0.53 -1.40 -0.22 0.00 0.00 0.00 0.00 60.65 59.56 1lkj s ILE 135 Cb -0.10 -2.27 -0.01 0.00 0.01 0.00 0.00 42.46 40.09 1lkj s ILE 135 CO 0.27 0.18 0.70 0.20 0.00 0.00 0.00 174.94 176.28 1lkj s ASN 136 N -1.92 6.63 0.58 3.58 0.01 -1.26 -1.91 114.94 120.65 1lkj s ASN 136 Ca 0.17 0.71 0.39 0.00 -0.71 0.00 0.00 52.86 53.42 1lkj s ASN 136 Cb -0.11 -2.37 2.04 0.00 0.41 0.00 0.00 41.25 41.23 1lkj s ASN 136 CO 0.09 -0.47 2.18 0.16 -1.51 0.00 0.00 177.10 177.55 1lkj h ILE 137 N 5.48 0.00 0.44 0.60 3.07 -1.87 -2.96 117.51 122.26 1lkj h ILE 137 Ca -0.26 -0.07 -0.01 0.00 1.55 0.00 0.00 64.86 66.07 1lkj h ILE 137 Cb 1.11 0.97 -0.01 0.00 -0.27 0.00 0.00 36.82 38.62 1lkj h ILE 137 CO 0.82 0.00 -0.34 -0.61 -1.05 0.00 0.00 178.15 176.97 1lkj h GLN 138 N 0.00 -0.74 -0.71 0.16 5.75 -1.91 0.63 115.11 118.29 1lkj h GLN 138 Ca 0.00 0.05 -0.05 0.00 -0.15 0.00 0.00 58.65 58.50 1lkj h GLN 138 Cb 0.08 0.17 -0.03 0.00 1.07 0.00 0.00 27.48 28.77 1lkj h GLN 138 CO 0.00 -0.49 0.25 1.96 -2.65 0.00 0.00 178.83 177.90 1lkj h GLN 139 N -0.77 1.08 -0.43 1.69 4.20 -1.94 -1.93 115.11 117.01 1lkj h GLN 139 Ca -0.04 -0.21 -0.08 0.00 0.06 0.00 0.00 58.65 58.37 1lkj h GLN 139 Cb 0.66 -0.17 -0.02 0.00 0.30 0.00 0.00 27.48 28.26 1lkj h GLN 139 CO -0.00 0.91 -0.07 0.35 -0.67 0.00 0.00 178.83 179.34 1lkj h PHE 140 N 1.02 0.80 0.00 2.96 3.04 -1.49 -2.46 116.94 120.82 1lkj h PHE 140 Ca 0.23 -0.13 -0.08 0.00 3.98 0.00 0.00 57.97 61.97 1lkj h PHE 140 Cb 0.25 -0.21 -0.01 0.00 2.56 0.00 0.00 35.95 38.54 1lkj h PHE 140 CO 0.02 0.79 -0.40 0.00 -2.02 0.00 0.00 178.31 176.70 1lkj h ALA 141 N 1.24 1.11 -0.12 2.41 0.00 0.62 -2.46 119.26 122.06 1lkj h ALA 141 Ca 0.12 -0.36 -0.22 0.00 0.00 0.00 0.00 54.91 54.45 1lkj h ALA 141 Cb 0.53 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.26 1lkj h ALA 141 CO 0.03 0.50 -0.79 0.00 0.00 0.00 0.00 179.25 178.99 1lkj h ALA 142 N 1.60 0.37 -0.12 0.00 0.00 -0.91 -2.36 119.26 117.85 1lkj h ALA 142 Ca -0.00 -0.61 -0.16 0.00 0.00 0.00 0.00 54.91 54.13 1lkj h ALA 142 Cb 0.83 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.59 1lkj h ALA 142 CO 0.05 0.71 -0.62 -0.07 0.00 0.00 0.00 179.25 179.32 1lkj h LEU 143 N 0.45 0.47 -0.00 0.00 3.38 -1.35 -2.91 115.31 115.35 1lkj h LEU 143 Ca -0.05 -0.27 0.00 0.00 0.09 0.00 0.00 57.88 57.64 1lkj h LEU 143 Cb 1.41 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 42.02 1lkj h LEU 143 CO 0.15 0.97 0.00 0.18 0.09 0.00 0.00 178.44 179.84 1lkj n LEU 144 N -3.90 0.05 0.20 1.67 4.77 -0.94 -4.09 117.00 114.76 1lkj n LEU 144 Ca -0.03 0.50 -0.09 0.00 -0.03 0.00 0.00 56.01 56.36 1lkj n LEU 144 Cb 0.64 -0.49 -0.04 0.00 -2.33 0.00 0.00 43.42 41.19 1lkj n LEU 144 CO 0.46 -0.01 0.52 -1.28 -1.33 0.00 0.00 177.39 175.75 1lkj h SER 145 N 0.00 -0.55 0.00 -1.43 0.87 -1.21 -3.46 113.55 107.78 1lkj h SER 145 Ca 0.00 0.03 0.00 0.00 -1.23 0.00 0.00 61.79 60.59 1lkj h SER 145 Cb 0.51 0.16 0.00 0.00 -0.44 0.00 0.00 62.40 62.63 1lkj h SER 145 CO 0.00 -0.34 0.00 2.29 -0.53 0.00 0.00 176.83 178.25