#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lkj h SER 2 N 0.00 0.55 -3.15 4.04 0.02 -2.06 -3.43 113.55 109.53 1lkj h SER 2 Ca 0.00 -0.35 -0.61 0.00 -0.84 0.00 0.00 61.79 59.99 1lkj h SER 2 Cb 0.00 -0.16 -0.10 0.00 0.14 0.00 0.00 62.40 62.27 1lkj h SER 2 CO 0.00 1.09 -0.44 0.20 -1.14 0.00 0.00 176.83 176.55 1lkj s ASN 3 N -6.98 6.32 0.67 3.07 0.01 -1.26 -5.06 114.94 111.70 1lkj s ASN 3 Ca -0.06 0.37 -0.17 0.00 -0.71 0.00 0.00 52.86 52.28 1lkj s ASN 3 Cb 0.10 -2.11 -0.01 0.00 0.41 0.00 0.00 41.25 39.64 1lkj s ASN 3 CO 0.85 0.21 1.13 0.18 -1.51 0.00 0.00 177.10 177.96 1lkj n LEU 4 N 3.19 4.83 -4.92 0.60 4.77 -1.26 -4.99 117.00 119.21 1lkj n LEU 4 Ca -0.16 0.77 -0.27 0.00 -0.03 0.00 0.00 56.01 56.32 1lkj n LEU 4 Cb 0.53 -1.48 0.09 0.00 -2.33 0.00 0.00 43.42 40.22 1lkj n LEU 4 CO 0.37 -1.49 0.70 0.42 -1.33 0.00 0.00 177.39 176.06 1lkj s THR 5 N -1.56 2.14 0.22 -5.08 -4.23 -1.26 -4.79 115.64 101.08 1lkj s THR 5 Ca 0.79 -0.15 -0.08 0.00 -1.18 0.00 0.00 61.69 61.07 1lkj s THR 5 Cb -0.37 -2.99 0.20 0.00 1.34 0.00 0.00 72.50 70.67 1lkj s THR 5 CO 0.44 0.00 1.87 -0.33 -0.54 0.00 0.00 174.62 176.06 1lkj h GLU 6 N -0.85 1.17 -0.39 3.99 5.08 -1.97 0.11 114.58 121.70 1lkj h GLU 6 Ca -0.45 -0.11 -0.02 0.00 -1.00 0.00 0.00 59.36 57.78 1lkj h GLU 6 Cb 1.32 -0.24 -0.02 0.00 0.50 0.00 0.00 28.75 30.30 1lkj h GLU 6 CO 0.61 0.82 0.17 0.93 -1.00 0.00 0.00 179.01 180.55 1lkj h GLU 7 N 1.19 0.58 -0.25 2.33 4.39 -1.98 0.29 114.58 121.11 1lkj h GLU 7 Ca 0.31 -0.10 -0.06 0.00 0.34 0.00 0.00 59.36 59.85 1lkj h GLU 7 Cb -0.04 -0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 28.50 1lkj h GLU 7 CO -0.06 0.53 -0.09 1.96 -1.16 0.00 0.00 179.01 180.19 1lkj h GLN 8 N 0.49 0.51 0.00 2.33 1.08 -1.84 -2.50 115.11 115.18 1lkj h GLN 8 Ca 0.13 -0.21 -0.07 0.00 -1.45 0.00 0.00 58.65 57.06 1lkj h GLN 8 Cb 0.16 -0.02 -0.01 0.00 -0.05 0.00 0.00 27.48 27.55 1lkj h GLN 8 CO -0.01 0.75 -0.32 0.82 -0.95 0.00 0.00 178.83 179.11 1lkj h ILE 9 N 0.24 1.14 -0.35 2.54 2.04 -0.67 -2.71 117.51 119.74 1lkj h ILE 9 Ca 0.06 -1.14 -0.14 0.00 1.00 0.00 0.00 64.86 64.64 1lkj h ILE 9 Cb 0.58 1.63 -0.01 0.00 -0.74 0.00 0.00 36.82 38.28 1lkj h ILE 9 CO 0.03 0.32 -0.35 0.00 0.00 0.00 0.00 178.15 178.15 1lkj h ALA 10 N 1.68 0.72 -0.14 1.87 0.00 -0.22 -1.87 119.26 121.29 1lkj h ALA 10 Ca -0.00 -0.43 -0.03 0.00 0.00 0.00 0.00 54.91 54.44 1lkj h ALA 10 Cb 0.60 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 1lkj h ALA 10 CO 0.04 0.66 -0.03 1.49 0.00 0.00 0.00 179.25 181.41 1lkj h GLU 11 N 0.67 0.27 -0.45 0.00 4.57 -1.15 -2.60 114.58 115.88 1lkj h GLU 11 Ca 0.06 -0.10 -0.03 0.00 -1.18 0.00 0.00 59.36 58.11 1lkj h GLU 11 Cb 0.90 -0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 29.46 1lkj h GLU 11 CO 0.08 0.56 0.15 0.74 -1.18 0.00 0.00 179.01 179.36 1lkj h PHE 12 N -0.03 0.66 -0.60 0.92 0.04 -1.48 -2.51 116.94 113.94 1lkj h PHE 12 Ca 0.04 -0.04 -0.03 0.00 2.80 0.00 0.00 57.97 60.74 1lkj h PHE 12 Cb 0.46 -0.20 -0.03 0.00 2.20 0.00 0.00 35.95 38.38 1lkj h PHE 12 CO 0.05 0.54 0.28 -0.22 -0.60 0.00 0.00 178.31 178.36 1lkj h LYS 13 N 0.65 0.88 -0.31 1.51 3.64 -1.19 0.27 116.57 122.01 1lkj h LYS 13 Ca 0.15 -0.14 -0.01 0.00 -1.27 0.00 0.00 60.65 59.38 1lkj h LYS 13 Cb 0.18 -0.15 -0.01 0.00 -0.41 0.00 0.00 32.23 31.84 1lkj h LYS 13 CO -0.01 0.72 0.14 0.93 -2.27 0.00 0.00 179.45 178.96 1lkj h GLU 14 N 0.82 0.45 0.00 1.90 5.08 -1.07 0.25 114.58 122.02 1lkj h GLU 14 Ca 0.20 -0.07 -0.10 0.00 -1.00 0.00 0.00 59.36 58.39 1lkj h GLU 14 Cb 0.14 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.30 1lkj h GLU 14 CO -0.02 0.44 -0.49 0.00 -1.00 0.00 0.00 179.01 177.94 1lkj h ALA 15 N 0.99 0.98 0.11 3.43 0.00 -1.29 -2.35 119.26 121.13 1lkj h ALA 15 Ca 0.10 -0.44 -0.27 0.00 0.00 0.00 0.00 54.91 54.30 1lkj h ALA 15 Cb 0.15 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 17.86 1lkj h ALA 15 CO -0.01 0.61 -1.20 0.35 0.00 0.00 0.00 179.25 179.00 1lkj h PHE 16 N 0.00 0.54 0.00 0.00 3.04 -0.12 -3.27 116.94 117.13 1lkj h PHE 16 Ca -0.00 -0.37 -0.13 0.00 3.98 0.00 0.00 57.97 61.44 1lkj h PHE 16 Cb 1.00 -0.03 -0.02 0.00 2.56 0.00 0.00 35.95 39.46 1lkj h PHE 16 CO 0.00 1.27 -0.61 0.00 -2.02 0.00 0.00 178.31 176.95 1lkj h ALA 17 N 0.59 0.83 -0.47 2.41 0.00 -0.45 -3.03 119.26 119.14 1lkj h ALA 17 Ca -0.13 -0.55 -0.07 0.00 0.00 0.00 0.00 54.91 54.16 1lkj h ALA 17 Cb 1.91 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 19.59 1lkj h ALA 17 CO 0.20 0.76 0.02 -0.07 0.00 0.00 0.00 179.25 180.16 1lkj h LEU 18 N 0.00 0.72 -3.73 0.00 3.38 -1.47 -2.45 115.31 111.76 1lkj h LEU 18 Ca -0.01 -0.16 -0.19 0.00 0.09 0.00 0.00 57.88 57.61 1lkj h LEU 18 Cb 1.20 -0.19 -0.11 0.00 0.09 0.00 0.00 40.66 41.65 1lkj h LEU 18 CO 0.08 0.78 0.24 0.49 0.09 0.00 0.00 178.44 180.12 1lkj n PHE 19 N -4.23 2.46 -4.22 1.13 3.01 -1.19 -4.94 117.46 109.49 1lkj n PHE 19 Ca 0.03 -1.14 -0.13 0.00 1.01 0.00 0.00 57.45 57.22 1lkj n PHE 19 Cb 0.28 -0.68 -0.10 0.00 -0.01 0.00 0.00 39.48 38.97 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 -0.97 1.41 0.00 4.37 2.15 -0.92 -4.70 116.67 118.00 1lkj s ASP 20 Ca 0.56 -1.05 0.12 0.00 0.43 0.00 0.00 52.55 52.61 1lkj s ASP 20 Cb 0.44 0.06 0.39 0.00 -0.30 0.00 0.00 42.92 43.51 1lkj s ASP 20 CO 0.14 -0.44 1.30 0.29 -0.17 0.00 0.00 175.17 176.29 1lkj n LYS 21 N -0.15 1.75 -1.95 4.34 4.76 -1.26 -4.89 118.16 120.76 1lkj n LYS 21 Ca -0.10 -1.16 -0.13 0.00 -2.87 0.00 0.00 58.31 54.05 1lkj n LYS 21 Cb 0.61 -1.28 -0.03 0.00 -1.84 0.00 0.00 35.03 32.49 1lkj n LYS 21 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 1lkj n ASP 22 N 0.43 -3.70 -0.01 4.39 9.92 -1.26 -4.73 116.55 121.58 1lkj n ASP 22 Ca 0.12 0.24 -0.02 0.00 -0.53 0.00 0.00 54.79 54.60 1lkj n ASP 22 Cb 0.29 -3.28 -0.01 0.00 -0.64 0.00 0.00 41.12 37.47 1lkj n ASP 22 CO 0.00 0.00 0.00 -3.20 0.13 0.00 0.00 177.20 174.13 1lkj n ASN 23 N -1.19 0.94 -0.03 -2.24 2.85 -1.26 -4.80 115.26 109.54 1lkj n ASN 23 Ca -0.14 0.02 -0.04 0.00 -0.11 0.00 0.00 54.58 54.30 1lkj n ASN 23 Cb 0.52 -0.06 -0.13 0.00 1.24 0.00 0.00 39.78 41.36 1lkj n ASN 23 CO 0.00 0.00 0.00 0.59 -2.11 0.00 0.00 177.26 175.74 1lkj n ASN 24 N -2.98 0.51 -0.76 1.20 4.13 -1.26 -5.00 115.26 111.10 1lkj n ASN 24 Ca -0.04 0.23 0.00 0.00 1.68 0.00 0.00 54.58 56.45 1lkj n ASN 24 Cb 0.53 0.53 0.00 0.00 -1.54 0.00 0.00 39.78 39.31 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 1.54 0.64 3.48 7.41 0.00 -1.26 -5.06 105.19 111.94 1lkj n GLY 25 Ca -0.18 -0.52 -0.16 0.00 0.00 0.00 0.00 46.02 45.16 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 -2.90 -0.63 0.22 1.61 1.04 -1.26 -3.70 113.70 108.09 1lkj s SER 26 Ca 0.00 0.46 0.09 0.00 0.48 0.00 0.00 55.95 56.97 1lkj s SER 26 Cb 0.00 0.56 -0.05 0.00 0.10 0.00 0.00 66.02 66.63 1lkj s SER 26 CO 0.00 -0.74 -0.15 0.27 0.98 0.00 0.00 173.24 173.60 1lkj s ILE 27 N -2.12 1.88 0.62 -1.02 -4.36 0.11 -4.68 121.20 111.64 1lkj s ILE 27 Ca -0.07 -2.25 -0.11 0.00 -0.26 0.00 0.00 60.65 57.96 1lkj s ILE 27 Cb -0.00 -2.11 -0.04 0.00 1.25 0.00 0.00 42.46 41.56 1lkj s ILE 27 CO 0.02 -0.55 1.03 -0.44 0.24 0.00 0.00 174.94 175.24 1lkj s SER 28 N -3.36 6.23 0.21 4.36 0.01 -1.26 0.53 113.70 120.42 1lkj s SER 28 Ca 0.24 1.42 -0.08 0.00 1.31 0.00 0.00 55.95 58.84 1lkj s SER 28 Cb -0.01 -2.47 0.14 0.00 0.21 0.00 0.00 66.02 63.89 1lkj s SER 28 CO 0.09 -0.87 1.75 0.77 0.41 0.00 0.00 173.24 175.39 1lkj h SER 29 N -0.32 1.09 -0.24 2.44 4.64 -1.96 -2.13 113.55 117.08 1lkj h SER 29 Ca -0.44 -0.20 0.07 0.00 -0.47 0.00 0.00 61.79 60.75 1lkj h SER 29 Cb 1.19 -0.29 -0.01 0.00 -0.31 0.00 0.00 62.40 62.99 1lkj h SER 29 CO 0.62 1.00 0.23 -1.28 -0.87 0.00 0.00 176.83 176.52 1lkj h SER 30 N 1.13 0.00 0.87 4.97 0.87 -1.93 0.54 113.55 120.00 1lkj h SER 30 Ca 0.25 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.81 1lkj h SER 30 Cb 0.28 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.24 1lkj h SER 30 CO -0.01 0.00 -1.01 -0.62 -0.53 0.00 0.00 176.83 174.65 1lkj n GLU 31 N -3.98 0.54 0.05 2.24 1.02 -0.84 -4.22 120.64 115.44 1lkj n GLU 31 Ca 0.03 0.09 -0.11 0.00 -0.02 0.00 0.00 57.16 57.15 1lkj n GLU 31 Cb 0.37 -1.77 -0.04 0.00 -0.02 0.00 0.00 31.44 29.97 1lkj n GLU 31 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 1lkj h LEU 32 N 0.00 -0.48 -1.11 -4.62 5.85 -0.45 0.24 115.31 114.75 1lkj h LEU 32 Ca 0.00 0.07 0.02 0.00 0.84 0.00 0.00 57.88 58.81 1lkj h LEU 32 Cb 0.94 0.20 -0.05 0.00 0.37 0.00 0.00 40.66 42.13 1lkj h LEU 32 CO 0.00 -0.22 0.61 0.00 -0.34 0.00 0.00 178.44 178.48 1lkj h ALA 33 N 0.69 1.37 -0.49 1.25 0.00 -1.74 -2.15 119.26 118.19 1lkj h ALA 33 Ca 0.06 -0.06 -0.13 0.00 0.00 0.00 0.00 54.91 54.78 1lkj h ALA 33 Cb 0.34 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 17.76 1lkj h ALA 33 CO -0.17 0.57 -0.20 1.15 0.00 0.00 0.00 179.25 180.60 1lkj h THR 34 N 1.21 1.27 -0.47 0.00 2.02 -1.55 -2.58 112.91 112.82 1lkj h THR 34 Ca 0.34 -1.37 -0.01 0.00 0.77 0.00 0.00 66.41 66.15 1lkj h THR 34 Cb -0.09 1.10 -0.02 0.00 -1.74 0.00 0.00 68.15 67.40 1lkj h THR 34 CO -0.08 0.47 0.24 0.58 0.37 0.00 0.00 175.52 177.10 1lkj h VAL 35 N 0.87 1.15 -0.33 3.16 2.07 0.05 -2.11 116.25 121.10 1lkj h VAL 35 Ca 0.11 -0.39 -0.16 0.00 0.82 0.00 0.00 66.70 67.08 1lkj h VAL 35 Cb 0.78 0.53 -0.00 0.00 -1.52 0.00 0.00 31.29 31.08 1lkj h VAL 35 CO 0.06 0.17 -0.44 0.24 0.02 0.00 0.00 177.57 177.62 1lkj h MET 36 N 0.65 0.86 -0.42 1.57 2.86 -1.17 -1.40 114.93 117.88 1lkj h MET 36 Ca 0.17 -0.48 -0.05 0.00 -2.06 0.00 0.00 59.70 57.28 1lkj h MET 36 Cb 0.04 0.03 -0.02 0.00 0.06 0.00 0.00 31.60 31.71 1lkj h MET 36 CO -0.03 1.12 0.06 0.00 1.06 0.00 0.00 176.91 179.12 1lkj h ARG 37 N 0.69 0.64 0.06 1.72 3.08 -1.01 0.88 114.38 120.44 1lkj h ARG 37 Ca 0.04 -0.13 -0.24 0.00 0.07 0.00 0.00 59.98 59.72 1lkj h ARG 37 Cb 1.03 -0.10 0.00 0.00 0.08 0.00 0.00 29.97 30.98 1lkj h ARG 37 CO 0.10 0.62 -1.06 1.03 -1.07 0.00 0.00 179.97 179.59 1lkj h SER 38 N 0.62 0.43 0.46 7.04 0.87 -1.28 -3.17 113.55 118.52 1lkj h SER 38 Ca 0.14 -0.40 -0.02 0.00 -1.23 0.00 0.00 61.79 60.28 1lkj h SER 38 Cb 0.30 -0.14 -0.00 0.00 -0.44 0.00 0.00 62.40 62.12 1lkj h SER 38 CO 0.00 1.24 -0.11 -0.07 -0.53 0.00 0.00 176.83 177.36 1lkj h LEU 39 N 0.14 0.00 0.00 2.23 3.38 -0.92 -3.45 115.31 116.69 1lkj h LEU 39 Ca -0.10 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.87 1lkj h LEU 39 Cb 1.73 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.48 1lkj h LEU 39 CO 0.17 0.11 0.00 0.61 0.09 0.00 0.00 178.44 179.43 1lkj n GLY 40 N -0.56 1.71 3.71 0.83 0.00 -0.95 -5.10 105.19 104.83 1lkj n GLY 40 Ca -0.01 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.69 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 2.23 -0.39 0.99 1.43 0.26 -5.01 118.68 118.19 1lkj s LEU 41 Ca 0.00 -1.66 0.02 0.00 -1.03 0.00 0.00 54.13 51.46 1lkj s LEU 41 Cb 0.00 -0.59 0.27 0.00 0.03 0.00 0.00 46.19 45.90 1lkj s LEU 41 CO 0.00 -0.87 1.13 -0.24 0.23 0.00 0.00 176.35 176.61 1lkj n SER 42 N -1.28 -1.91 -4.76 2.29 2.88 -1.26 -4.16 113.62 105.42 1lkj n SER 42 Ca -0.16 -2.47 -0.40 0.00 -1.33 0.00 0.00 58.87 54.51 1lkj n SER 42 Cb 0.67 1.25 -0.04 0.00 -0.75 0.00 0.00 64.21 65.34 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 0.31 4.56 1.14 -1.46 0.04 -1.26 -5.02 135.00 133.31 1lkj s PRO 43 Ca 0.27 1.83 -0.13 0.00 0.04 0.00 0.00 61.00 63.01 1lkj s PRO 43 Cb 0.23 -3.12 0.27 0.00 0.04 0.00 0.00 34.50 31.92 1lkj s PRO 43 CO -0.15 0.13 1.04 -1.12 0.04 0.00 0.00 177.00 176.94 1lkj s SER 44 N -0.89 1.19 0.57 6.66 0.01 -1.26 -4.69 113.70 115.29 1lkj s SER 44 Ca 0.46 1.50 0.25 0.00 1.31 0.00 0.00 55.95 59.48 1lkj s SER 44 Cb -0.32 -2.26 1.65 0.00 0.21 0.00 0.00 66.02 65.30 1lkj s SER 44 CO 0.41 -4.07 2.22 -0.08 0.41 0.00 0.00 173.24 172.14 1lkj h GLU 45 N -2.53 0.00 -0.25 12.44 4.81 -2.00 -1.95 114.58 125.10 1lkj h GLU 45 Ca -0.60 0.00 -0.13 0.00 -0.13 0.00 0.00 59.36 58.50 1lkj h GLU 45 Cb 1.33 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.71 1lkj h GLU 45 CO 0.51 0.00 -0.34 0.00 -0.73 0.00 0.00 179.01 178.44 1lkj h ALA 46 N 2.00 0.38 -0.64 2.92 0.00 -2.00 -2.42 119.26 119.50 1lkj h ALA 46 Ca 0.00 -0.43 -0.08 0.00 0.00 0.00 0.00 54.91 54.40 1lkj h ALA 46 Cb 0.01 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 17.70 1lkj h ALA 46 CO -0.00 0.44 0.07 0.93 0.00 0.00 0.00 179.25 180.69 1lkj h GLU 47 N 0.40 1.08 -0.79 0.00 4.39 -1.69 -2.65 114.58 115.32 1lkj h GLU 47 Ca 0.03 -0.31 -0.04 0.00 0.34 0.00 0.00 59.36 59.38 1lkj h GLU 47 Cb 0.93 -0.12 -0.04 0.00 -0.10 0.00 0.00 28.75 29.43 1lkj h GLU 47 CO 0.08 1.01 0.33 0.28 -1.16 0.00 0.00 179.01 179.55 1lkj h VAL 48 N 0.99 1.26 -0.67 3.13 2.07 -1.43 -2.50 116.25 119.11 1lkj h VAL 48 Ca 0.19 -0.81 -0.01 0.00 0.82 0.00 0.00 66.70 66.90 1lkj h VAL 48 Cb 0.48 0.31 -0.03 0.00 -1.52 0.00 0.00 31.29 30.53 1lkj h VAL 48 CO 0.02 0.33 0.39 -1.13 0.02 0.00 0.00 177.57 177.20 1lkj h ASN 49 N 1.15 0.81 -0.11 0.57 -0.73 -1.19 -0.04 115.58 116.04 1lkj h ASN 49 Ca 0.27 -0.07 0.00 0.00 1.87 0.00 0.00 56.30 58.36 1lkj h ASN 49 Cb 0.20 -0.21 -0.01 0.00 0.27 0.00 0.00 38.32 38.58 1lkj h ASN 49 CO -0.02 0.65 0.07 -0.78 -0.37 0.00 0.00 177.43 176.98 1lkj h ASP 50 N 0.91 0.13 -0.45 1.15 3.58 -1.14 0.48 116.42 121.07 1lkj h ASP 50 Ca 0.24 -0.02 -0.02 0.00 0.42 0.00 0.00 57.03 57.64 1lkj h ASP 50 Cb -0.00 -0.03 -0.02 0.00 1.72 0.00 0.00 39.33 41.00 1lkj h ASP 50 CO -0.04 0.11 0.19 -0.07 -2.88 0.00 0.00 179.24 176.55 1lkj h LEU 51 N 0.14 0.62 -1.22 2.28 4.07 -1.20 -2.30 115.31 117.71 1lkj h LEU 51 Ca 0.04 -0.16 -0.08 0.00 0.08 0.00 0.00 57.88 57.76 1lkj h LEU 51 Cb 0.00 -0.16 -0.01 0.00 1.08 0.00 0.00 40.66 41.57 1lkj h LEU 51 CO -0.01 0.61 -0.39 0.24 -1.08 0.00 0.00 178.44 177.81 1lkj h MET 52 N 0.59 0.00 -0.48 1.13 2.86 -0.75 -1.96 114.93 116.32 1lkj h MET 52 Ca 0.15 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.72 1lkj h MET 52 Cb 0.18 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.82 1lkj h MET 52 CO -0.01 0.39 -0.01 -0.91 1.06 0.00 0.00 176.91 177.43 1lkj h ASN 53 N 0.00 0.78 0.24 1.22 4.21 0.49 0.80 115.58 123.31 1lkj h ASN 53 Ca -0.00 -0.19 -0.28 0.00 1.21 0.00 0.00 56.30 57.04 1lkj h ASN 53 Cb 0.70 -0.21 0.02 0.00 -1.12 0.00 0.00 38.32 37.71 1lkj h ASN 53 CO 0.05 0.85 -1.16 -0.08 -1.29 0.00 0.00 177.43 175.80 1lkj h GLU 54 N 0.75 0.53 0.00 0.81 4.81 -1.13 -3.39 114.58 116.97 1lkj h GLU 54 Ca 0.15 -0.69 0.00 0.00 -0.13 0.00 0.00 59.36 58.69 1lkj h GLU 54 Cb 0.46 0.22 0.00 0.00 0.63 0.00 0.00 28.75 30.07 1lkj h GLU 54 CO 0.02 1.29 -0.04 0.82 -0.73 0.00 0.00 179.01 180.37 1lkj h ILE 55 N 0.25 0.00 -0.63 2.32 2.04 -1.19 -3.41 117.51 116.89 1lkj h ILE 55 Ca -0.15 -0.43 -0.18 0.00 1.00 0.00 0.00 64.86 65.10 1lkj h ILE 55 Cb 1.83 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 37.88 1lkj h ILE 55 CO 0.21 0.00 0.47 -0.62 0.00 0.00 0.00 178.15 178.21 1lkj s ASP 56 N -4.16 4.55 -0.06 1.72 -1.08 0.28 -4.78 116.67 113.14 1lkj s ASP 56 Ca -0.01 -0.24 -0.10 0.00 -0.52 0.00 0.00 52.55 51.67 1lkj s ASP 56 Cb 0.00 -2.55 -0.06 0.00 -1.46 0.00 0.00 42.92 38.85 1lkj s ASP 56 CO 0.02 -3.25 0.42 0.58 0.52 0.00 0.00 175.17 173.45 1lkj h VAL 57 N 7.46 0.00 0.00 1.11 2.07 -1.79 -3.42 116.25 121.67 1lkj h VAL 57 Ca 0.03 -0.72 -0.36 0.00 0.82 0.00 0.00 66.70 66.46 1lkj h VAL 57 Cb 1.02 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 30.73 1lkj h VAL 57 CO 1.12 0.00 -2.36 -0.67 0.02 0.00 0.00 177.57 175.68 1lkj n ASP 58 N -4.99 2.13 0.00 0.57 -0.08 -1.26 -5.01 116.55 107.91 1lkj n ASP 58 Ca -0.05 -0.09 0.00 0.00 -1.51 0.00 0.00 54.79 53.15 1lkj n ASP 58 Cb 0.14 -0.41 0.00 0.00 2.34 0.00 0.00 41.12 43.20 1lkj n ASP 58 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1lkj n GLY 59 N 2.28 0.48 3.11 0.27 0.00 -1.26 -5.10 105.19 104.98 1lkj n GLY 59 Ca -0.43 -0.02 -0.34 0.00 0.00 0.00 0.00 46.02 45.24 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 0.00 4.77 -0.08 1.61 2.47 -1.26 -4.99 114.94 117.46 1lkj s ASN 60 Ca 0.00 -1.51 -0.03 0.00 0.42 0.00 0.00 52.86 51.74 1lkj s ASN 60 Cb 0.00 -1.66 0.05 0.00 -1.45 0.00 0.00 41.25 38.18 1lkj s ASN 60 CO 0.00 -0.28 0.17 -2.28 -3.72 0.00 0.00 177.10 170.98 1lkj s HIS 61 N 1.15 -0.20 -0.19 0.43 2.46 -1.26 -4.87 115.29 112.81 1lkj s HIS 61 Ca -0.03 0.61 -0.19 0.00 0.47 0.00 0.00 55.06 55.92 1lkj s HIS 61 Cb -0.20 -0.19 -0.03 0.00 -0.13 0.00 0.00 32.58 32.02 1lkj s HIS 61 CO -0.04 -0.25 0.56 -0.65 -2.47 0.00 0.00 174.74 171.89 1lkj s GLN 62 N 2.01 4.22 -0.01 2.88 -0.21 -1.26 -3.76 119.66 123.53 1lkj s GLN 62 Ca -0.00 0.50 -0.28 0.00 0.02 0.00 0.00 55.36 55.60 1lkj s GLN 62 Cb -0.12 -3.55 -0.04 0.00 1.00 0.00 0.00 33.01 30.30 1lkj s GLN 62 CO -0.06 -0.15 0.88 0.42 -2.12 0.00 0.00 175.29 174.26 1lkj s ILE 63 N 1.63 4.88 0.41 1.08 1.01 0.19 -4.78 121.20 125.61 1lkj s ILE 63 Ca 0.26 1.85 -0.02 0.00 0.00 0.00 0.00 60.65 62.74 1lkj s ILE 63 Cb -0.16 -4.22 -0.03 0.00 0.01 0.00 0.00 42.46 38.06 1lkj s ILE 63 CO 0.10 0.22 0.66 -1.61 0.00 0.00 0.00 174.94 174.31 1lkj s GLU 64 N 0.78 3.51 0.56 2.79 2.02 -1.26 -0.71 118.70 126.39 1lkj s GLU 64 Ca 0.46 -0.08 0.23 0.00 0.02 0.00 0.00 54.97 55.61 1lkj s GLU 64 Cb -0.20 -2.53 1.53 0.00 0.10 0.00 0.00 34.13 33.03 1lkj s GLU 64 CO 0.25 -0.02 2.16 0.35 0.02 0.00 0.00 175.26 178.02 1lkj h PHE 65 N 0.51 0.00 0.28 1.61 3.57 -1.97 -0.80 116.94 120.14 1lkj h PHE 65 Ca -0.48 0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.00 1lkj h PHE 65 Cb 1.21 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.95 1lkj h PHE 65 CO 0.54 0.00 -0.14 1.03 -2.23 0.00 0.00 178.31 177.52 1lkj h SER 66 N 0.00 -0.32 -0.09 0.41 0.87 -1.93 -1.81 113.55 110.68 1lkj h SER 66 Ca 0.04 -0.21 -0.04 0.00 -1.23 0.00 0.00 61.79 60.35 1lkj h SER 66 Cb 0.19 0.08 -0.01 0.00 -0.44 0.00 0.00 62.40 62.22 1lkj h SER 66 CO -0.00 0.13 -0.03 -0.33 -0.53 0.00 0.00 176.83 176.06 1lkj h GLU 67 N -0.87 0.30 -0.04 2.24 5.08 -1.88 -2.45 114.58 116.97 1lkj h GLU 67 Ca -0.04 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.26 1lkj h GLU 67 Cb 0.51 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.71 1lkj h GLU 67 CO 0.06 0.36 -0.00 0.35 -1.00 0.00 0.00 179.01 178.78 1lkj h PHE 68 N 0.30 0.07 -0.28 4.33 3.57 -1.14 -1.57 116.94 122.22 1lkj h PHE 68 Ca 0.07 -0.01 0.00 0.00 3.53 0.00 0.00 57.97 61.56 1lkj h PHE 68 Cb 0.26 -0.02 -0.01 0.00 2.79 0.00 0.00 35.95 38.97 1lkj h PHE 68 CO 0.01 0.36 0.18 -0.07 -2.23 0.00 0.00 178.31 176.56 1lkj h LEU 69 N -0.24 0.31 -0.01 0.59 3.38 -1.10 -0.52 115.31 117.73 1lkj h LEU 69 Ca 0.01 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.97 1lkj h LEU 69 Cb 0.33 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.00 1lkj h LEU 69 CO 0.00 0.22 -0.01 0.00 0.09 0.00 0.00 178.44 178.74 1lkj h ALA 70 N 1.83 0.01 -0.49 1.53 0.00 -1.23 -1.96 119.26 118.95 1lkj h ALA 70 Ca 0.10 -0.28 -0.03 0.00 0.00 0.00 0.00 54.91 54.70 1lkj h ALA 70 Cb -0.03 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.74 1lkj h ALA 70 CO -0.02 -0.21 0.18 -0.07 0.00 0.00 0.00 179.25 179.13 1lkj h LEU 71 N -0.52 0.64 -0.32 0.00 3.38 -0.95 -2.00 115.31 115.54 1lkj h LEU 71 Ca 0.00 -0.08 -0.06 0.00 0.09 0.00 0.00 57.88 57.83 1lkj h LEU 71 Cb 0.56 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 41.14 1lkj h LEU 71 CO 0.00 0.60 -0.04 0.24 0.09 0.00 0.00 178.44 179.33 1lkj h MET 72 N 0.70 0.59 -0.68 1.13 2.86 -1.08 -2.51 114.93 115.94 1lkj h MET 72 Ca 0.17 -0.21 -0.01 0.00 -2.06 0.00 0.00 59.70 57.59 1lkj h MET 72 Cb 0.17 -0.04 -0.03 0.00 0.06 0.00 0.00 31.60 31.75 1lkj h MET 72 CO -0.01 0.75 0.38 1.03 1.06 0.00 0.00 176.91 180.12 1lkj h SER 73 N 0.38 0.85 0.14 1.22 0.87 -1.00 0.69 113.55 116.70 1lkj h SER 73 Ca 0.09 -0.09 -0.02 0.00 -1.23 0.00 0.00 61.79 60.53 1lkj h SER 73 Cb 0.50 -0.22 -0.00 0.00 -0.44 0.00 0.00 62.40 62.25 1lkj h SER 73 CO 0.02 0.69 -0.11 0.03 -0.53 0.00 0.00 176.83 176.94 1lkj h ARG 74 N 0.93 0.00 0.00 2.24 3.08 -1.26 0.84 114.38 120.21 1lkj h ARG 74 Ca 0.24 0.00 -0.30 0.00 0.07 0.00 0.00 59.98 59.99 1lkj h ARG 74 Cb 0.03 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 30.03 1lkj h ARG 74 CO -0.04 0.11 -1.84 1.04 -1.07 0.00 0.00 179.97 178.17 1lkj n GLN 75 N -4.21 0.64 0.04 0.04 1.13 -0.68 -4.22 117.38 110.12 1lkj n GLN 75 Ca -0.03 0.22 -0.03 0.00 -1.94 0.00 0.00 57.00 55.23 1lkj n GLN 75 Cb 0.19 -1.73 -0.09 0.00 0.11 0.00 0.00 30.24 28.72 1lkj n GLN 75 CO 0.00 0.00 0.00 -0.07 -1.44 0.00 0.00 177.06 175.55 1lkj h LEU 76 N 0.00 0.00 -8.62 1.08 3.38 0.74 -3.43 115.31 108.46 1lkj h LEU 76 Ca -0.33 0.00 -0.65 0.00 0.09 0.00 0.00 57.88 56.99 1lkj h LEU 76 Cb 2.03 0.00 -0.15 0.00 0.09 0.00 0.00 40.66 42.64 1lkj h LEU 76 CO 0.07 0.74 0.16 -0.75 0.09 0.00 0.00 178.44 178.75 1lkj s LYS 77 N -2.81 3.34 -0.05 1.13 2.36 0.29 -4.85 119.74 119.16 1lkj s LYS 77 Ca -0.02 -0.28 0.05 0.00 -2.55 0.00 0.00 55.97 53.17 1lkj s LYS 77 Cb 0.08 -3.93 -0.07 0.00 -1.05 0.00 0.00 37.83 32.86 1lkj s LYS 77 CO 0.81 -0.99 0.03 0.45 1.55 0.00 0.00 175.35 177.19 1lkj n SER 78 N 6.30 3.67 -3.91 1.43 2.88 -1.26 -4.79 113.62 117.95 1lkj n SER 78 Ca -0.01 0.00 -0.14 0.00 -1.33 0.00 0.00 58.87 57.39 1lkj n SER 78 Cb 0.48 0.70 -0.14 0.00 -0.75 0.00 0.00 64.21 64.50 1lkj n SER 78 CO 0.00 0.00 0.00 0.21 -1.23 0.00 0.00 175.04 174.02 1lkj s ASN 79 N -3.55 0.31 0.00 -3.46 3.84 -1.26 -5.05 114.94 105.76 1lkj s ASN 79 Ca -0.03 -0.04 0.00 0.00 0.21 0.00 0.00 52.86 53.00 1lkj s ASN 79 Cb 0.02 -0.04 0.00 0.00 -0.55 0.00 0.00 41.25 40.67 1lkj s ASN 79 CO 0.22 0.02 0.00 0.47 -2.79 0.00 0.00 177.10 175.03 1lkj n ASP 80 N 3.09 0.00 -0.04 -4.21 9.92 -1.26 -5.02 116.55 119.03 1lkj n ASP 80 Ca -0.13 -0.65 -0.15 0.00 -0.53 0.00 0.00 54.79 53.33 1lkj n ASP 80 Cb 0.59 0.00 -0.08 0.00 -0.64 0.00 0.00 41.12 40.98 1lkj n ASP 80 CO 0.00 0.00 0.00 0.28 0.13 0.00 0.00 177.20 177.61 1lkj h SER 81 N 0.00 0.51 -0.75 -2.24 0.02 -2.01 -3.09 113.55 105.98 1lkj h SER 81 Ca 0.00 -0.62 0.07 0.00 -0.84 0.00 0.00 61.79 60.40 1lkj h SER 81 Cb 0.00 -0.15 -0.05 0.00 0.14 0.00 0.00 62.40 62.34 1lkj h SER 81 CO 0.00 1.03 0.49 1.05 -1.14 0.00 0.00 176.83 178.27 1lkj h GLU 82 N 0.01 0.77 -0.54 3.45 4.11 -1.97 -1.82 114.58 118.58 1lkj h GLU 82 Ca -0.02 -0.05 -0.04 0.00 0.07 0.00 0.00 59.36 59.32 1lkj h GLU 82 Cb 1.00 -0.17 -0.02 0.00 0.50 0.00 0.00 28.75 30.05 1lkj h GLU 82 CO 0.08 0.51 0.17 1.96 0.07 0.00 0.00 179.01 181.79 1lkj h GLN 83 N 0.79 0.85 -0.85 1.06 1.08 -1.95 -2.46 115.11 113.64 1lkj h GLN 83 Ca 0.33 -0.18 0.01 0.00 -1.45 0.00 0.00 58.65 57.35 1lkj h GLN 83 Cb 0.26 -0.12 -0.04 0.00 -0.05 0.00 0.00 27.48 27.52 1lkj h GLN 83 CO -0.11 0.78 0.56 0.93 -0.95 0.00 0.00 178.83 180.04 1lkj h GLU 84 N 0.76 1.12 -0.05 1.46 5.08 -1.26 0.17 114.58 121.85 1lkj h GLU 84 Ca 0.17 -0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 58.47 1lkj h GLU 84 Cb 0.29 -0.25 -0.00 0.00 0.50 0.00 0.00 28.75 29.28 1lkj h GLU 84 CO -0.00 0.74 0.03 -0.07 -1.00 0.00 0.00 179.01 178.70 1lkj h LEU 85 N 1.15 0.06 -1.45 1.33 3.38 -1.21 -0.96 115.31 117.60 1lkj h LEU 85 Ca 0.31 -0.06 -0.06 0.00 0.09 0.00 0.00 57.88 58.17 1lkj h LEU 85 Cb -0.13 -0.02 -0.01 0.00 0.09 0.00 0.00 40.66 40.60 1lkj h LEU 85 CO -0.07 0.10 -0.26 -0.07 0.09 0.00 0.00 178.44 178.23 1lkj h LEU 86 N 0.02 0.00 -0.45 1.67 3.38 -1.12 -2.08 115.31 116.73 1lkj h LEU 86 Ca 0.02 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 57.83 1lkj h LEU 86 Cb 0.05 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.80 1lkj h LEU 86 CO -0.00 0.26 -0.45 -0.08 0.09 0.00 0.00 178.44 178.26 1lkj h GLU 87 N 0.00 0.79 -0.06 1.13 4.81 -0.00 -1.58 114.58 119.67 1lkj h GLU 87 Ca -0.00 -0.44 -0.13 0.00 -0.13 0.00 0.00 59.36 58.66 1lkj h GLU 87 Cb 0.56 0.03 0.01 0.00 0.63 0.00 0.00 28.75 29.98 1lkj h GLU 87 CO 0.03 1.07 -0.45 0.00 -0.73 0.00 0.00 179.01 178.94 1lkj h ALA 88 N 0.85 0.14 -0.65 2.92 0.00 -0.88 -2.66 119.26 118.97 1lkj h ALA 88 Ca 0.04 -0.50 -0.04 0.00 0.00 0.00 0.00 54.91 54.41 1lkj h ALA 88 Cb 1.02 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.78 1lkj h ALA 88 CO 0.10 0.30 0.25 0.74 0.00 0.00 0.00 179.25 180.64 1lkj h PHE 89 N -0.05 0.97 -0.42 0.00 0.04 -1.41 -2.11 116.94 113.97 1lkj h PHE 89 Ca -0.04 -0.06 -0.06 0.00 2.80 0.00 0.00 57.97 60.61 1lkj h PHE 89 Cb 1.12 -0.30 -0.02 0.00 2.20 0.00 0.00 35.95 38.96 1lkj h PHE 89 CO 0.13 0.75 0.03 -0.22 -0.60 0.00 0.00 178.31 178.40 1lkj h LYS 90 N 0.94 0.71 0.00 1.51 3.64 -1.31 -1.58 116.57 120.50 1lkj h LYS 90 Ca 0.22 -0.21 -0.04 0.00 -1.27 0.00 0.00 60.65 59.35 1lkj h LYS 90 Cb 0.20 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 31.94 1lkj h LYS 90 CO -0.02 0.77 -0.17 0.28 -2.27 0.00 0.00 179.45 178.04 1lkj h VAL 91 N 0.56 0.87 0.11 2.00 2.07 -1.17 -2.62 116.25 118.07 1lkj h VAL 91 Ca 0.12 -0.65 -0.27 0.00 0.82 0.00 0.00 66.70 66.72 1lkj h VAL 91 Cb 0.43 1.38 0.01 0.00 -1.52 0.00 0.00 31.29 31.59 1lkj h VAL 91 CO 0.01 0.17 -1.20 -0.26 0.02 0.00 0.00 177.57 176.32 1lkj h PHE 92 N 0.00 0.62 -3.64 1.57 -1.00 -0.98 -3.45 116.94 110.06 1lkj h PHE 92 Ca -0.00 -0.42 -0.51 0.00 2.81 0.00 0.00 57.97 59.85 1lkj h PHE 92 Cb 0.37 -0.04 -0.03 0.00 3.61 0.00 0.00 35.95 39.86 1lkj h PHE 92 CO 0.00 1.30 0.13 0.34 -1.61 0.00 0.00 178.31 178.47 1lkj s ASP 93 N -7.21 7.04 0.39 2.17 2.15 -0.63 -5.04 116.67 115.54 1lkj s ASP 93 Ca -0.05 1.44 -0.25 0.00 0.43 0.00 0.00 52.55 54.12 1lkj s ASP 93 Cb 0.07 -2.43 -0.09 0.00 -0.30 0.00 0.00 42.92 40.17 1lkj s ASP 93 CO 0.89 -0.02 1.13 -0.54 -0.17 0.00 0.00 175.17 176.46 1lkj s LYS 94 N -2.17 4.14 0.00 4.34 -0.14 -1.26 -4.16 119.74 120.48 1lkj s LYS 94 Ca 0.46 1.75 0.00 0.00 -1.36 0.00 0.00 55.97 56.82 1lkj s LYS 94 Cb -0.16 -2.69 0.00 0.00 -1.68 0.00 0.00 37.83 33.30 1lkj s LYS 94 CO 0.20 -0.22 0.00 -1.71 -0.76 0.00 0.00 175.35 172.86 1lkj n ASN 95 N 0.14 0.00 0.00 2.83 2.85 -1.26 -3.57 115.26 116.26 1lkj n ASN 95 Ca 0.04 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.51 1lkj n ASN 95 Cb 0.47 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.49 1lkj n ASN 95 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1lkj n GLY 96 N 0.00 0.00 0.11 8.20 0.00 -1.26 -5.05 105.19 107.20 1lkj n GLY 96 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.82 1lkj n GLY 96 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1lkj h ASP 97 N 0.00 0.36 0.00 1.61 3.58 -1.87 -3.49 116.42 116.61 1lkj h ASP 97 Ca 0.00 -0.88 0.00 0.00 0.42 0.00 0.00 57.03 56.57 1lkj h ASP 97 Cb 0.00 -0.12 0.00 0.00 1.72 0.00 0.00 39.33 40.93 1lkj h ASP 97 CO 0.00 1.46 0.00 0.61 -2.88 0.00 0.00 179.24 178.43 1lkj n GLY 98 N 1.68 1.76 2.88 -0.78 0.00 -1.26 -4.99 105.19 104.49 1lkj n GLY 98 Ca -0.20 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.52 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 0.00 3.24 0.23 0.99 1.43 -1.26 -2.30 118.68 121.00 1lkj s LEU 99 Ca 0.00 -1.72 0.09 0.00 -1.03 0.00 0.00 54.13 51.47 1lkj s LEU 99 Cb 0.00 -1.21 -0.05 0.00 0.03 0.00 0.00 46.19 44.96 1lkj s LEU 99 CO 0.00 -0.36 -0.15 0.27 0.23 0.00 0.00 176.35 176.33 1lkj s ILE 100 N 1.30 1.92 0.63 -0.59 -4.36 -0.76 -4.88 121.20 114.46 1lkj s ILE 100 Ca 0.07 -2.26 -0.11 0.00 -0.26 0.00 0.00 60.65 58.09 1lkj s ILE 100 Cb -0.18 -2.13 -0.04 0.00 1.25 0.00 0.00 42.46 41.36 1lkj s ILE 100 CO -0.14 -0.53 1.03 -0.44 0.24 0.00 0.00 174.94 175.10 1lkj s SER 101 N -3.37 6.16 0.51 4.36 0.01 -1.26 -1.18 113.70 118.93 1lkj s SER 101 Ca 0.25 1.41 0.26 0.00 1.31 0.00 0.00 55.95 59.17 1lkj s SER 101 Cb -0.02 -2.44 1.37 0.00 0.21 0.00 0.00 66.02 65.14 1lkj s SER 101 CO 0.09 -0.92 1.95 0.00 0.41 0.00 0.00 173.24 174.77 1lkj h ALA 102 N -0.35 2.55 0.25 1.44 0.00 -1.93 -1.62 119.26 119.60 1lkj h ALA 102 Ca -0.44 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.44 1lkj h ALA 102 Cb 1.19 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.02 1lkj h ALA 102 CO 0.62 -0.74 -0.12 0.00 0.00 0.00 0.00 179.25 179.01 1lkj h ALA 103 N 1.66 -0.34 -0.93 0.00 0.00 -2.00 -0.92 119.26 116.73 1lkj h ALA 103 Ca 0.33 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1lkj h ALA 103 Cb 1.21 0.13 -0.05 0.00 0.00 0.00 0.00 17.79 19.09 1lkj h ALA 103 CO -0.03 -0.59 0.58 0.93 0.00 0.00 0.00 179.25 180.15 1lkj h GLU 104 N -0.55 1.25 -0.83 0.00 5.08 -1.69 -1.97 114.58 115.87 1lkj h GLU 104 Ca -0.03 -0.10 -0.03 0.00 -1.00 0.00 0.00 59.36 58.19 1lkj h GLU 104 Cb 0.40 -0.27 -0.04 0.00 0.50 0.00 0.00 28.75 29.35 1lkj h GLU 104 CO 0.06 0.85 0.38 1.25 -1.00 0.00 0.00 179.01 180.56 1lkj h LEU 105 N 1.27 1.10 -0.20 1.33 5.85 -1.23 -1.91 115.31 121.52 1lkj h LEU 105 Ca 0.34 -0.14 -0.02 0.00 0.84 0.00 0.00 57.88 58.89 1lkj h LEU 105 Cb -0.09 -0.28 -0.01 0.00 0.37 0.00 0.00 40.66 40.65 1lkj h LEU 105 CO -0.07 0.94 0.04 0.50 -0.34 0.00 0.00 178.44 179.51 1lkj h LYS 106 N 1.19 0.33 0.00 1.25 3.64 -0.57 -1.18 116.57 121.24 1lkj h LYS 106 Ca 0.28 -0.09 -0.02 0.00 -1.27 0.00 0.00 60.65 59.56 1lkj h LYS 106 Cb 0.14 -0.04 -0.00 0.00 -0.41 0.00 0.00 32.23 31.92 1lkj h LYS 106 CO -0.03 0.48 -0.08 1.25 -2.27 0.00 0.00 179.45 178.80 1lkj h HIS 107 N 0.14 0.00 0.06 1.91 2.76 -1.17 -2.47 115.15 116.38 1lkj h HIS 107 Ca 0.06 0.00 -0.18 0.00 -2.20 0.00 0.00 60.37 58.06 1lkj h HIS 107 Cb 0.30 0.00 0.02 0.00 1.55 0.00 0.00 27.41 29.28 1lkj h HIS 107 CO 0.02 0.08 -0.73 0.28 -1.30 0.00 0.00 177.93 176.28 1lkj h VAL 108 N 0.00 1.45 -0.31 5.26 2.07 -0.96 -2.53 116.25 121.22 1lkj h VAL 108 Ca -0.00 -2.27 0.02 0.00 0.82 0.00 0.00 66.70 65.27 1lkj h VAL 108 Cb 0.15 2.82 -0.02 0.00 -1.52 0.00 0.00 31.29 32.73 1lkj h VAL 108 CO 0.01 0.66 0.21 -0.07 0.02 0.00 0.00 177.57 178.39 1lkj h LEU 109 N -0.17 0.31 0.06 2.57 4.07 -0.86 -0.61 115.31 120.68 1lkj h LEU 109 Ca -0.11 -0.01 -0.24 0.00 0.08 0.00 0.00 57.88 57.60 1lkj h LEU 109 Cb 1.48 -0.07 -0.01 0.00 1.08 0.00 0.00 40.66 43.13 1lkj h LEU 109 CO 0.14 0.22 -1.12 0.74 -1.08 0.00 0.00 178.44 177.33 1lkj h THR 110 N 0.36 1.60 -0.19 0.22 2.02 -1.49 -3.23 112.91 112.21 1lkj h THR 110 Ca 0.12 -3.23 -0.19 0.00 0.77 0.00 0.00 66.41 63.88 1lkj h THR 110 Cb 0.04 2.89 0.00 0.00 -1.74 0.00 0.00 68.15 69.35 1lkj h THR 110 CO -0.03 0.93 -0.66 -1.28 0.37 0.00 0.00 175.52 174.86 1lkj h SER 111 N 0.04 0.82 0.23 4.18 0.87 -0.90 -3.01 113.55 115.77 1lkj h SER 111 Ca -0.08 -0.49 -0.03 0.00 -1.23 0.00 0.00 61.79 59.97 1lkj h SER 111 Cb 1.87 -0.24 -0.00 0.00 -0.44 0.00 0.00 62.40 63.59 1lkj h SER 111 CO 0.17 1.26 -0.13 0.40 -0.53 0.00 0.00 176.83 178.00 1lkj h ILE 112 N 0.51 0.81 -0.97 2.23 2.04 -1.22 -3.46 117.51 117.46 1lkj h ILE 112 Ca -0.02 -0.49 0.00 0.00 1.00 0.00 0.00 64.86 65.35 1lkj h ILE 112 Cb 1.26 1.29 0.00 0.00 -0.74 0.00 0.00 36.82 38.62 1lkj h ILE 112 CO 0.13 0.13 0.00 0.61 0.00 0.00 0.00 178.15 179.02 1lkj n GLY 113 N -0.94 0.95 0.30 5.37 0.00 -1.14 -4.94 105.19 104.79 1lkj n GLY 113 Ca -0.02 -0.64 0.10 0.00 0.00 0.00 0.00 46.02 45.46 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 -0.48 1.40 0.00 1.61 -0.58 -1.22 -4.92 120.64 116.44 1lkj n GLU 114 Ca 0.00 -0.59 0.00 0.00 -0.42 0.00 0.00 57.16 56.15 1lkj n GLU 114 Cb 0.47 -1.35 0.00 0.00 -0.57 0.00 0.00 31.44 29.99 1lkj n GLU 114 CO 0.00 0.00 0.00 1.17 -0.48 0.00 0.00 177.13 177.82 1lkj n LYS 115 N -0.19 0.00 -0.05 3.49 0.00 -1.26 -4.86 118.16 115.29 1lkj n LYS 115 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.46 1lkj n LYS 115 Cb 0.21 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.24 1lkj n LYS 115 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 1lkj n LEU 116 N 0.00 0.00 -4.46 3.14 4.77 -1.26 -4.78 117.00 114.41 1lkj n LEU 116 Ca 0.00 0.00 -0.31 0.00 -0.03 0.00 0.00 56.01 55.67 1lkj n LEU 116 Cb 0.00 0.00 0.19 0.00 -2.33 0.00 0.00 43.42 41.28 1lkj n LEU 116 CO 0.00 0.00 0.18 0.35 -1.33 0.00 0.00 177.39 176.59 1lkj n THR 117 N 0.53 0.00 0.23 -5.08 -2.24 -1.26 -4.73 114.28 101.74 1lkj n THR 117 Ca 0.00 -0.27 0.07 0.00 -2.27 0.00 0.00 64.05 61.58 1lkj n THR 117 Cb 0.00 -0.84 0.61 0.00 -2.10 0.00 0.00 70.33 68.01 1lkj n THR 117 CO 0.00 0.00 0.00 -0.78 -0.57 0.00 0.00 175.07 173.72 1lkj h ASP 118 N -2.18 0.04 0.13 3.42 1.82 -2.01 -1.31 116.42 116.33 1lkj h ASP 118 Ca -0.53 -0.00 -0.09 0.00 -0.39 0.00 0.00 57.03 56.03 1lkj h ASP 118 Cb 1.32 -0.01 -0.01 0.00 0.68 0.00 0.00 39.33 41.30 1lkj h ASP 118 CO 0.42 0.04 -0.29 0.00 -1.61 0.00 0.00 179.24 177.80 1lkj h ALA 119 N 1.96 1.24 0.13 -0.78 0.00 -2.00 -2.25 119.26 117.58 1lkj h ALA 119 Ca 0.01 -0.33 -0.01 0.00 0.00 0.00 0.00 54.91 54.58 1lkj h ALA 119 Cb 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1lkj h ALA 119 CO -0.00 0.51 -0.06 0.93 0.00 0.00 0.00 179.25 180.62 1lkj h GLU 120 N 0.24 -0.17 0.00 0.00 4.39 -1.55 -2.25 114.58 115.24 1lkj h GLU 120 Ca 0.03 0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.73 1lkj h GLU 120 Cb 0.65 0.04 -0.00 0.00 -0.10 0.00 0.00 28.75 29.33 1lkj h GLU 120 CO 0.05 0.16 -0.06 0.28 -1.16 0.00 0.00 179.01 178.28 1lkj h VAL 121 N -0.52 0.75 -0.09 3.13 2.07 -1.48 -1.26 116.25 118.85 1lkj h VAL 121 Ca -0.02 -0.21 -0.04 0.00 0.82 0.00 0.00 66.70 67.25 1lkj h VAL 121 Cb 0.41 1.12 -0.00 0.00 -1.52 0.00 0.00 31.29 31.31 1lkj h VAL 121 CO 0.03 0.05 -0.08 -0.78 0.02 0.00 0.00 177.57 176.81 1lkj h ASP 122 N 0.00 0.22 -0.26 0.57 3.58 -1.17 0.89 116.42 120.25 1lkj h ASP 122 Ca -0.00 -0.48 -0.11 0.00 0.42 0.00 0.00 57.03 56.85 1lkj h ASP 122 Cb 0.12 -0.06 -0.01 0.00 1.72 0.00 0.00 39.33 41.09 1lkj h ASP 122 CO 0.01 0.66 -0.23 0.44 -2.88 0.00 0.00 179.24 177.23 1lkj h ASP 123 N -0.21 0.75 -0.01 2.28 3.32 -0.98 -2.68 116.42 118.90 1lkj h ASP 123 Ca 0.01 -0.27 -0.17 0.00 0.02 0.00 0.00 57.03 56.63 1lkj h ASP 123 Cb 0.59 -0.21 -0.00 0.00 0.22 0.00 0.00 39.33 39.93 1lkj h ASP 123 CO 0.02 0.96 -0.56 0.24 -1.72 0.00 0.00 179.24 178.18 1lkj h MET 124 N 0.64 0.59 -0.61 3.56 2.86 -1.23 -3.14 114.93 117.61 1lkj h MET 124 Ca 0.09 -0.38 -0.01 0.00 -2.06 0.00 0.00 59.70 57.33 1lkj h MET 124 Cb 0.74 0.05 -0.03 0.00 0.06 0.00 0.00 31.60 32.41 1lkj h MET 124 CO 0.06 1.00 0.34 -0.07 1.06 0.00 0.00 176.91 179.29 1lkj h LEU 125 N 0.45 0.77 -0.32 1.22 3.38 -0.65 0.07 115.31 120.23 1lkj h LEU 125 Ca 0.01 -0.09 0.06 0.00 0.09 0.00 0.00 57.88 57.94 1lkj h LEU 125 Cb 1.12 -0.19 -0.05 0.00 0.09 0.00 0.00 40.66 41.62 1lkj h LEU 125 CO 0.11 0.64 0.01 0.03 0.09 0.00 0.00 178.44 179.32 1lkj h ARG 126 N 0.83 0.11 0.00 1.13 3.08 -1.44 0.11 114.38 118.20 1lkj h ARG 126 Ca 0.22 -0.01 -0.02 0.00 0.07 0.00 0.00 59.98 60.24 1lkj h ARG 126 Cb 0.04 -0.02 -0.00 0.00 0.08 0.00 0.00 29.97 30.06 1lkj h ARG 126 CO -0.04 0.07 -0.09 0.93 -1.07 0.00 0.00 179.97 179.77 1lkj h GLU 127 N 0.11 0.00 -1.75 0.04 5.08 -1.46 -3.13 114.58 113.46 1lkj h GLU 127 Ca 0.16 0.00 -0.66 0.00 -1.00 0.00 0.00 59.36 57.85 1lkj h GLU 127 Cb 0.20 0.00 -0.36 0.00 0.50 0.00 0.00 28.75 29.09 1lkj h GLU 127 CO -0.25 0.09 -0.03 0.28 -1.00 0.00 0.00 179.01 178.11 1lkj n VAL 128 N -3.25 2.96 -2.26 3.13 0.31 0.27 -4.59 118.33 114.88 1lkj n VAL 128 Ca 0.00 -4.77 0.00 0.00 -0.01 0.00 0.00 64.34 59.56 1lkj n VAL 128 Cb 0.34 -1.27 -0.01 0.00 -0.91 0.00 0.00 33.84 31.98 1lkj n VAL 128 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 1lkj n SER 129 N -0.48 0.25 -3.42 4.52 3.41 -0.57 -4.83 113.62 112.50 1lkj n SER 129 Ca 0.44 -1.93 -0.40 0.00 -0.26 0.00 0.00 58.87 56.72 1lkj n SER 129 Cb 0.48 -0.10 0.01 0.00 -0.26 0.00 0.00 64.21 64.34 1lkj n SER 129 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 1lkj n ASP 130 N 0.26 7.51 0.00 4.04 2.03 -1.26 -4.67 116.55 124.47 1lkj n ASP 130 Ca -0.05 -3.53 0.00 0.00 0.52 0.00 0.00 54.79 51.73 1lkj n ASP 130 Cb 0.93 -1.21 0.00 0.00 -0.72 0.00 0.00 41.12 40.11 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 0.42 0.40 1.41 0.27 0.00 -1.26 -5.13 105.19 101.29 1lkj n GLY 131 Ca 0.52 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.54 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 -0.11 -0.59 -1.36 1.61 2.88 -1.26 -5.00 113.62 109.80 1lkj n SER 132 Ca 0.00 0.15 -0.01 0.00 -1.33 0.00 0.00 58.87 57.69 1lkj n SER 132 Cb 0.00 0.85 -0.01 0.00 -0.75 0.00 0.00 64.21 64.29 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 -1.47 0.84 3.34 0.46 0.00 -1.26 -5.11 105.19 101.99 1lkj n GLY 133 Ca 0.00 -0.49 -0.11 0.00 0.00 0.00 0.00 46.02 45.43 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 -0.11 1.12 0.12 1.61 2.02 -1.26 -4.77 118.70 117.43 1lkj s GLU 134 Ca 0.19 -0.66 0.03 0.00 0.02 0.00 0.00 54.97 54.55 1lkj s GLU 134 Cb 0.23 0.50 -0.04 0.00 0.10 0.00 0.00 34.13 34.91 1lkj s GLU 134 CO -0.09 -0.45 -0.09 0.42 0.02 0.00 0.00 175.26 175.07 1lkj s ILE 135 N -3.79 0.97 -0.08 -1.63 1.01 -0.32 -4.77 121.20 112.58 1lkj s ILE 135 Ca 0.03 -1.98 -0.03 0.00 0.00 0.00 0.00 60.65 58.67 1lkj s ILE 135 Cb 0.01 -1.75 -0.04 0.00 0.01 0.00 0.00 42.46 40.70 1lkj s ILE 135 CO -0.12 -0.78 0.06 0.21 0.00 0.00 0.00 174.94 174.30 1lkj s ASN 136 N -3.06 5.64 0.43 3.58 3.04 -1.26 -1.82 114.94 121.48 1lkj s ASN 136 Ca 0.14 0.23 0.23 0.00 0.04 0.00 0.00 52.86 53.50 1lkj s ASN 136 Cb 0.03 -1.67 0.33 0.00 -1.54 0.00 0.00 41.25 38.40 1lkj s ASN 136 CO -0.02 0.36 1.60 0.16 -3.04 0.00 0.00 177.10 176.17 1lkj h ILE 137 N 3.90 0.04 0.31 -5.21 3.07 -1.84 -3.28 117.51 114.51 1lkj h ILE 137 Ca -0.52 -1.06 -0.01 0.00 1.55 0.00 0.00 64.86 64.82 1lkj h ILE 137 Cb 1.20 2.02 0.00 0.00 -0.27 0.00 0.00 36.82 39.77 1lkj h ILE 137 CO 0.57 0.02 -0.16 -0.61 -1.05 0.00 0.00 178.15 176.92 1lkj h GLN 138 N 0.00 -0.42 -0.70 0.16 4.15 -1.95 0.49 115.11 116.85 1lkj h GLN 138 Ca -0.00 0.03 0.08 0.00 0.77 0.00 0.00 58.65 59.53 1lkj h GLN 138 Cb 1.02 0.09 -0.07 0.00 0.21 0.00 0.00 27.48 28.74 1lkj h GLN 138 CO 0.00 -0.28 0.36 -0.56 -1.93 0.00 0.00 178.83 176.43 1lkj h GLN 139 N -0.43 0.61 0.12 1.69 3.07 -1.99 -0.55 115.11 117.64 1lkj h GLN 139 Ca -0.04 -0.04 -0.01 0.00 0.09 0.00 0.00 58.65 58.65 1lkj h GLN 139 Cb 0.33 -0.14 0.00 0.00 0.08 0.00 0.00 27.48 27.76 1lkj h GLN 139 CO 0.06 0.41 -0.06 0.35 0.09 0.00 0.00 178.83 179.68 1lkj h PHE 140 N 0.63 -0.16 -0.06 0.06 3.04 -1.60 -0.35 116.94 118.51 1lkj h PHE 140 Ca 0.33 -0.00 0.02 0.00 3.98 0.00 0.00 57.97 62.30 1lkj h PHE 140 Cb 0.31 0.05 -0.00 0.00 2.56 0.00 0.00 35.95 38.86 1lkj h PHE 140 CO -0.10 -0.05 0.05 0.00 -2.02 0.00 0.00 178.31 176.19 1lkj h ALA 141 N 0.65 1.94 0.03 2.41 0.00 0.48 -1.70 119.26 123.07 1lkj h ALA 141 Ca -0.02 -0.00 -0.26 0.00 0.00 0.00 0.00 54.91 54.63 1lkj h ALA 141 Cb 0.18 0.00 0.02 0.00 0.00 0.00 0.00 17.79 17.99 1lkj h ALA 141 CO 0.03 -0.08 -1.07 0.00 0.00 0.00 0.00 179.25 178.13 1lkj h ALA 142 N 1.96 0.17 -0.66 0.00 0.00 -0.44 -3.02 119.26 117.27 1lkj h ALA 142 Ca 0.03 -0.73 -0.01 0.00 0.00 0.00 0.00 54.91 54.20 1lkj h ALA 142 Cb 0.13 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.93 1lkj h ALA 142 CO -0.00 0.74 0.37 -0.07 0.00 0.00 0.00 179.25 180.29 1lkj h LEU 143 N 0.30 0.81 -0.86 0.00 3.38 -0.16 -1.41 115.31 117.37 1lkj h LEU 143 Ca -0.13 -0.06 -0.06 0.00 0.09 0.00 0.00 57.88 57.73 1lkj h LEU 143 Cb 1.72 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 42.26 1lkj h LEU 143 CO 0.20 0.64 -0.29 -0.07 0.09 0.00 0.00 178.44 179.02 1lkj h LEU 144 N 0.92 0.00 0.00 1.67 3.38 -1.50 -3.36 115.31 116.42 1lkj h LEU 144 Ca 0.24 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.21 1lkj h LEU 144 Cb 0.01 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.76 1lkj h LEU 144 CO -0.04 0.29 0.00 -1.20 0.09 0.00 0.00 178.44 177.58 1lkj n SER 145 N -3.38 0.00 0.00 -0.43 7.64 -0.60 -5.13 113.62 111.73 1lkj n SER 145 Ca 0.01 0.24 0.10 0.00 1.01 0.00 0.00 58.87 60.23 1lkj n SER 145 Cb 0.50 -0.26 0.57 0.00 -1.01 0.00 0.00 64.21 64.01 1lkj n SER 145 CO 0.00 0.00 0.00 2.29 -3.01 0.00 0.00 175.04 174.32