#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 -6.90 -3.09 6.43 2.88 -1.26 -4.52 113.62 107.15 1lkj n SER 2 Ca 0.00 0.03 0.04 0.00 -1.33 0.00 0.00 58.87 57.60 1lkj n SER 2 Cb 0.00 -3.96 -0.00 0.00 -0.75 0.00 0.00 64.21 59.50 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 -2.47 -0.93 -0.04 -3.46 2.47 -1.26 -4.47 114.94 104.78 1lkj s ASN 3 Ca 0.19 -0.07 -0.26 0.00 0.42 0.00 0.00 52.86 53.15 1lkj s ASN 3 Cb -0.04 1.46 -0.04 0.00 -1.45 0.00 0.00 41.25 41.18 1lkj s ASN 3 CO 0.81 -0.15 0.80 -0.76 -3.72 0.00 0.00 177.10 174.08 1lkj s LEU 4 N 2.59 4.34 0.81 3.21 1.43 -1.26 -5.06 118.68 124.74 1lkj s LEU 4 Ca 0.19 1.37 -0.05 0.00 -1.03 0.00 0.00 54.13 54.61 1lkj s LEU 4 Cb -0.04 -3.26 0.16 0.00 0.03 0.00 0.00 46.19 43.08 1lkj s LEU 4 CO -0.20 -0.16 1.10 0.42 0.23 0.00 0.00 176.35 177.74 1lkj s THR 5 N 0.82 2.03 0.32 5.49 -4.23 -1.26 -4.77 115.64 114.04 1lkj s THR 5 Ca 0.43 -0.46 0.00 0.00 -1.18 0.00 0.00 61.69 60.48 1lkj s THR 5 Cb -0.19 -2.57 0.25 0.00 1.34 0.00 0.00 72.50 71.33 1lkj s THR 5 CO 0.22 0.00 1.97 -0.33 -0.54 0.00 0.00 174.62 175.94 1lkj h GLU 6 N -0.89 0.92 -0.17 3.99 3.07 -1.97 0.10 114.58 119.64 1lkj h GLU 6 Ca -0.37 -0.07 -0.02 0.00 -0.50 0.00 0.00 59.36 58.40 1lkj h GLU 6 Cb 1.25 -0.20 -0.01 0.00 -0.84 0.00 0.00 28.75 28.95 1lkj h GLU 6 CO 0.37 0.64 0.03 0.93 -1.40 0.00 0.00 179.01 179.57 1lkj h GLU 7 N 0.95 0.28 -0.36 2.33 5.08 -1.99 0.15 114.58 121.02 1lkj h GLU 7 Ca 0.25 -0.08 -0.08 0.00 -1.00 0.00 0.00 59.36 58.45 1lkj h GLU 7 Cb -0.06 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 1lkj h GLU 7 CO -0.05 0.46 -0.08 1.96 -1.00 0.00 0.00 179.01 180.29 1lkj h GLN 8 N 0.07 0.70 -0.09 2.33 4.20 -1.84 -2.21 115.11 118.26 1lkj h GLN 8 Ca 0.05 -0.26 -0.07 0.00 0.06 0.00 0.00 58.65 58.43 1lkj h GLN 8 Cb 0.31 -0.04 -0.01 0.00 0.30 0.00 0.00 27.48 28.04 1lkj h GLN 8 CO 0.00 0.85 -0.25 0.82 -0.67 0.00 0.00 178.83 179.58 1lkj h ILE 9 N 0.49 1.22 -0.33 2.54 2.04 -0.75 -2.75 117.51 119.99 1lkj h ILE 9 Ca 0.09 -1.05 -0.13 0.00 1.00 0.00 0.00 64.86 64.77 1lkj h ILE 9 Cb 0.59 1.44 -0.01 0.00 -0.74 0.00 0.00 36.82 38.10 1lkj h ILE 9 CO 0.03 0.31 -0.30 0.00 0.00 0.00 0.00 178.15 178.20 1lkj h ALA 10 N 1.60 0.48 0.19 1.87 0.00 -0.46 -1.95 119.26 120.98 1lkj h ALA 10 Ca 0.02 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.52 1lkj h ALA 10 Cb 0.54 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.22 1lkj h ALA 10 CO 0.04 0.51 -0.12 1.49 0.00 0.00 0.00 179.25 181.17 1lkj h GLU 11 N 0.55 -0.29 -0.01 0.00 4.81 -1.15 -1.51 114.58 116.98 1lkj h GLU 11 Ca 0.05 0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 59.30 1lkj h GLU 11 Cb 0.88 0.07 -0.00 0.00 0.63 0.00 0.00 28.75 30.32 1lkj h GLU 11 CO 0.08 -0.19 0.00 0.74 -0.73 0.00 0.00 179.01 178.90 1lkj h PHE 12 N -0.30 0.02 -0.35 0.92 0.04 -1.51 -1.99 116.94 113.76 1lkj h PHE 12 Ca -0.02 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.75 1lkj h PHE 12 Cb 0.25 -0.01 -0.02 0.00 2.20 0.00 0.00 35.95 38.38 1lkj h PHE 12 CO -0.09 0.02 0.21 -0.22 -0.60 0.00 0.00 178.31 177.63 1lkj h LYS 13 N 0.02 0.48 -0.47 1.51 1.63 -0.47 0.56 116.57 119.82 1lkj h LYS 13 Ca 0.00 -0.04 -0.03 0.00 -0.85 0.00 0.00 60.65 59.74 1lkj h LYS 13 Cb 0.01 -0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 31.52 1lkj h LYS 13 CO -0.00 0.36 0.19 0.93 -3.45 0.00 0.00 179.45 177.48 1lkj h GLU 14 N 0.46 0.70 -0.18 1.90 5.08 -0.83 0.18 114.58 121.89 1lkj h GLU 14 Ca 0.13 -0.12 -0.15 0.00 -1.00 0.00 0.00 59.36 58.21 1lkj h GLU 14 Cb 0.00 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.13 1lkj h GLU 14 CO -0.02 0.62 -0.52 0.00 -1.00 0.00 0.00 179.01 178.09 1lkj h ALA 15 N 1.04 0.75 -0.05 3.43 0.00 -1.21 -1.85 119.26 121.37 1lkj h ALA 15 Ca 0.16 -0.50 -0.03 0.00 0.00 0.00 0.00 54.91 54.54 1lkj h ALA 15 Cb 0.18 -0.09 -0.00 0.00 0.00 0.00 0.00 17.79 17.88 1lkj h ALA 15 CO -0.01 0.68 -0.08 0.35 0.00 0.00 0.00 179.25 180.19 1lkj h PHE 16 N 0.41 0.17 0.00 0.00 3.04 0.37 -3.06 116.94 117.87 1lkj h PHE 16 Ca 0.01 -0.06 -0.03 0.00 3.98 0.00 0.00 57.97 61.88 1lkj h PHE 16 Cb 1.05 -0.03 -0.00 0.00 2.56 0.00 0.00 35.95 39.52 1lkj h PHE 16 CO 0.04 0.65 -0.12 0.00 -2.02 0.00 0.00 178.31 176.87 1lkj h ALA 17 N 0.49 1.27 -0.52 2.41 0.00 -0.67 -2.46 119.26 119.78 1lkj h ALA 17 Ca 0.00 -0.11 -0.06 0.00 0.00 0.00 0.00 54.91 54.75 1lkj h ALA 17 Cb 0.64 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.39 1lkj h ALA 17 CO 0.02 0.15 0.09 -0.07 0.00 0.00 0.00 179.25 179.44 1lkj h LEU 18 N 0.00 0.77 -3.63 0.00 3.38 -1.23 -2.63 115.31 111.96 1lkj h LEU 18 Ca -0.00 -0.15 -0.25 0.00 0.09 0.00 0.00 57.88 57.57 1lkj h LEU 18 Cb 0.35 -0.20 -0.15 0.00 0.09 0.00 0.00 40.66 40.75 1lkj h LEU 18 CO 0.02 0.78 0.23 0.49 0.09 0.00 0.00 178.44 180.05 1lkj n PHE 19 N -4.26 2.04 -3.49 1.13 3.01 -0.95 -4.92 117.46 110.02 1lkj n PHE 19 Ca 0.03 -1.42 -0.41 0.00 1.01 0.00 0.00 57.45 56.66 1lkj n PHE 19 Cb 0.25 -0.65 -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 -1.63 6.09 -0.03 4.37 2.15 -0.99 -4.75 116.67 121.88 1lkj s ASP 20 Ca 0.51 -0.53 0.09 0.00 0.43 0.00 0.00 52.55 53.05 1lkj s ASP 20 Cb 0.43 -2.15 -0.14 0.00 -0.30 0.00 0.00 42.92 40.75 1lkj s ASP 20 CO 0.09 -0.32 0.17 0.29 -0.17 0.00 0.00 175.17 175.23 1lkj n LYS 21 N 5.17 0.82 0.00 4.34 4.76 -1.26 -4.46 118.16 127.53 1lkj n LYS 21 Ca -0.12 -0.07 0.13 0.00 -2.87 0.00 0.00 58.31 55.38 1lkj n LYS 21 Cb 0.49 -1.23 0.69 0.00 -1.84 0.00 0.00 35.03 33.14 1lkj n LYS 21 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1lkj n ASP 22 N -1.95 0.00 -2.53 4.39 2.03 -1.26 -4.87 116.55 112.36 1lkj n ASP 22 Ca -0.05 -0.34 -0.17 0.00 0.52 0.00 0.00 54.79 54.76 1lkj n ASP 22 Cb 0.38 -0.19 -0.00 0.00 -0.72 0.00 0.00 41.12 40.59 1lkj n ASP 22 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 1lkj n ASN 23 N -1.19 -4.70 -0.46 1.67 5.15 -1.26 -4.80 115.26 109.67 1lkj n ASN 23 Ca 0.15 0.05 0.04 0.00 -0.60 0.00 0.00 54.58 54.22 1lkj n ASN 23 Cb 0.16 -3.94 0.05 0.00 -0.53 0.00 0.00 39.78 35.52 1lkj n ASN 23 CO 0.00 0.00 0.00 -3.20 1.40 0.00 0.00 177.26 175.46 1lkj n ASN 24 N -1.96 0.85 -3.37 1.20 5.15 -1.26 -5.00 115.26 110.87 1lkj n ASN 24 Ca -0.17 -2.40 -0.17 0.00 -0.60 0.00 0.00 54.58 51.24 1lkj n ASN 24 Cb 0.63 -0.29 0.09 0.00 -0.53 0.00 0.00 39.78 39.68 1lkj n ASN 24 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1lkj n GLY 25 N -0.43 -0.36 3.05 8.20 0.00 -1.26 -4.96 105.19 109.43 1lkj n GLY 25 Ca 0.06 0.10 -0.12 0.00 0.00 0.00 0.00 46.02 46.06 1lkj n GLY 25 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1lkj s SER 26 N -4.16 -0.22 0.20 1.61 0.01 -1.26 -3.14 113.70 106.74 1lkj s SER 26 Ca 0.09 0.52 0.11 0.00 1.31 0.00 0.00 55.95 57.98 1lkj s SER 26 Cb -0.04 0.42 -0.04 0.00 0.21 0.00 0.00 66.02 66.57 1lkj s SER 26 CO 0.71 -0.17 -0.22 0.27 0.41 0.00 0.00 173.24 174.24 1lkj s ILE 27 N 1.34 2.23 0.57 1.44 -4.36 -0.72 -4.55 121.20 117.14 1lkj s ILE 27 Ca -0.09 -2.06 -0.11 0.00 -0.26 0.00 0.00 60.65 58.13 1lkj s ILE 27 Cb -0.11 -2.08 -0.05 0.00 1.25 0.00 0.00 42.46 41.48 1lkj s ILE 27 CO -0.08 -0.21 0.97 -0.55 0.24 0.00 0.00 174.94 175.31 1lkj s SER 28 N -2.80 6.32 0.48 4.36 0.15 -1.26 -0.16 113.70 120.80 1lkj s SER 28 Ca 0.21 1.36 0.17 0.00 0.70 0.00 0.00 55.95 58.38 1lkj s SER 28 Cb -0.07 -2.44 1.14 0.00 -1.71 0.00 0.00 66.02 62.95 1lkj s SER 28 CO 0.10 -0.75 2.05 -1.28 1.20 0.00 0.00 173.24 174.56 1lkj h SER 29 N 0.07 0.00 -0.02 5.45 0.87 -1.88 -1.70 113.55 116.34 1lkj h SER 29 Ca -0.45 0.00 0.01 0.00 -1.23 0.00 0.00 61.79 60.11 1lkj h SER 29 Cb 1.19 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 63.15 1lkj h SER 29 CO 0.62 0.13 0.01 -1.28 -0.53 0.00 0.00 176.83 175.78 1lkj h SER 30 N 0.00 0.00 0.16 6.23 0.87 -1.92 -1.38 113.55 117.51 1lkj h SER 30 Ca -0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1lkj h SER 30 Cb 0.23 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.19 1lkj h SER 30 CO 0.02 0.00 -1.10 -0.62 -0.53 0.00 0.00 176.83 174.59 1lkj n GLU 31 N -4.37 0.17 0.09 2.24 1.02 -0.68 -4.41 120.64 114.70 1lkj n GLU 31 Ca -0.03 -0.03 -0.12 0.00 -0.02 0.00 0.00 57.16 56.96 1lkj n GLU 31 Cb 0.11 -1.53 -0.06 0.00 -0.02 0.00 0.00 31.44 29.95 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 -0.46 -1.38 -4.62 5.85 -0.79 0.33 115.31 114.24 1lkj h LEU 32 Ca 0.00 0.06 0.07 0.00 0.84 0.00 0.00 57.88 58.84 1lkj h LEU 32 Cb 0.63 0.18 -0.05 0.00 0.37 0.00 0.00 40.66 41.79 1lkj h LEU 32 CO 0.00 -0.24 0.48 0.00 -0.34 0.00 0.00 178.44 178.34 1lkj h ALA 33 N 0.53 1.71 -0.28 1.25 0.00 -1.77 -1.25 119.26 119.46 1lkj h ALA 33 Ca 0.03 -0.02 -0.15 0.00 0.00 0.00 0.00 54.91 54.77 1lkj h ALA 33 Cb 0.34 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 1lkj h ALA 33 CO -0.10 0.17 -0.42 1.15 0.00 0.00 0.00 179.25 180.05 1lkj h THR 34 N 0.75 1.29 -0.62 0.00 2.02 -1.58 -2.58 112.91 112.19 1lkj h THR 34 Ca 0.32 -1.60 -0.02 0.00 0.77 0.00 0.00 66.41 65.88 1lkj h THR 34 Cb 0.28 1.53 -0.03 0.00 -1.74 0.00 0.00 68.15 68.19 1lkj h THR 34 CO -0.11 0.51 0.31 0.58 0.37 0.00 0.00 175.52 177.19 1lkj h VAL 35 N 0.56 1.20 -0.24 3.16 2.07 0.24 -1.47 116.25 121.77 1lkj h VAL 35 Ca 0.04 -0.53 -0.18 0.00 0.82 0.00 0.00 66.70 66.86 1lkj h VAL 35 Cb 0.96 0.39 -0.00 0.00 -1.52 0.00 0.00 31.29 31.11 1lkj h VAL 35 CO 0.09 0.22 -0.56 0.24 0.02 0.00 0.00 177.57 177.58 1lkj h MET 36 N 0.87 0.73 -0.30 1.57 2.86 -1.29 -0.96 114.93 118.41 1lkj h MET 36 Ca 0.22 -0.47 -0.08 0.00 -2.06 0.00 0.00 59.70 57.31 1lkj h MET 36 Cb 0.06 0.06 -0.02 0.00 0.06 0.00 0.00 31.60 31.76 1lkj h MET 36 CO -0.03 1.09 -0.16 0.00 1.06 0.00 0.00 176.91 178.87 1lkj h ARG 37 N 0.55 0.52 0.09 1.72 3.08 -1.03 0.01 114.38 119.33 1lkj h ARG 37 Ca 0.01 -0.17 -0.26 0.00 0.07 0.00 0.00 59.98 59.64 1lkj h ARG 37 Cb 1.14 -0.05 -0.00 0.00 0.08 0.00 0.00 29.97 31.14 1lkj h ARG 37 CO 0.12 0.67 -1.18 1.03 -1.07 0.00 0.00 179.97 179.54 1lkj h SER 38 N 0.48 0.31 0.39 7.04 0.87 -1.20 -3.22 113.55 118.22 1lkj h SER 38 Ca 0.08 -0.33 -0.01 0.00 -1.23 0.00 0.00 61.79 60.30 1lkj h SER 38 Cb 0.56 -0.10 -0.00 0.00 -0.44 0.00 0.00 62.40 62.41 1lkj h SER 38 CO 0.04 1.26 -0.06 -0.07 -0.53 0.00 0.00 176.83 177.46 1lkj h LEU 39 N 0.05 0.00 0.00 2.23 3.38 -0.98 -3.45 115.31 116.54 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 1.92 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.67 1lkj h LEU 39 CO 0.18 0.06 0.00 0.61 0.09 0.00 0.00 178.44 179.38 1lkj n GLY 40 N -0.68 1.84 2.88 0.83 0.00 -1.09 -5.09 105.19 103.89 1lkj n GLY 40 Ca -0.02 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.03 -5.03 117.00 114.99 1lkj n LEU 41 Ca 0.00 -2.56 -0.06 0.00 -0.03 0.00 0.00 56.01 53.36 1lkj n LEU 41 Cb 0.00 0.42 0.06 0.00 -2.33 0.00 0.00 43.42 41.57 1lkj n LEU 41 CO 0.00 -0.37 0.41 -0.24 -1.33 0.00 0.00 177.39 175.85 1lkj n SER 42 N -1.34 -2.08 -4.75 -1.43 2.88 -1.26 -4.28 113.62 101.37 1lkj n SER 42 Ca -0.14 -2.51 -0.41 0.00 -1.33 0.00 0.00 58.87 54.48 1lkj n SER 42 Cb 0.51 1.25 -0.04 0.00 -0.75 0.00 0.00 64.21 65.19 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 0.40 4.55 1.21 -1.46 0.04 -1.26 -5.02 135.00 133.46 1lkj s PRO 43 Ca 0.29 1.87 -0.15 0.00 0.04 0.00 0.00 61.00 63.05 1lkj s PRO 43 Cb 0.22 -3.20 0.30 0.00 0.04 0.00 0.00 34.50 31.85 1lkj s PRO 43 CO -0.16 0.04 1.01 0.45 0.04 0.00 0.00 177.00 178.38 1lkj s SER 44 N -0.37 0.61 0.54 6.66 0.15 -1.26 -4.66 113.70 115.37 1lkj s SER 44 Ca 0.49 1.31 0.21 0.00 0.70 0.00 0.00 55.95 58.66 1lkj s SER 44 Cb -0.33 -2.02 1.45 0.00 -1.71 0.00 0.00 66.02 63.42 1lkj s SER 44 CO 0.40 -4.40 2.18 -0.08 1.20 0.00 0.00 173.24 172.54 1lkj h GLU 45 N -2.76 0.00 -0.29 5.44 4.81 -1.99 -1.97 114.58 117.82 1lkj h GLU 45 Ca -0.58 0.00 -0.12 0.00 -0.13 0.00 0.00 59.36 58.52 1lkj h GLU 45 Cb 1.34 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.71 1lkj h GLU 45 CO 0.47 0.01 -0.31 0.00 -0.73 0.00 0.00 179.01 178.45 1lkj h ALA 46 N 1.99 0.42 -0.05 2.92 0.00 -1.99 -1.27 119.26 121.28 1lkj h ALA 46 Ca -0.00 -0.41 -0.09 0.00 0.00 0.00 0.00 54.91 54.40 1lkj h ALA 46 Cb 0.02 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 1lkj h ALA 46 CO 0.00 0.45 -0.40 0.93 0.00 0.00 0.00 179.25 180.23 1lkj h GLU 47 N 0.46 0.11 -0.06 0.00 5.08 -1.70 -2.06 114.58 116.41 1lkj h GLU 47 Ca 0.04 -0.05 -0.13 0.00 -1.00 0.00 0.00 59.36 58.22 1lkj h GLU 47 Cb 0.88 -0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.14 1lkj h GLU 47 CO 0.08 0.50 -0.48 0.28 -1.00 0.00 0.00 179.01 178.38 1lkj h VAL 48 N 0.09 1.41 -0.41 3.13 2.07 -1.28 -2.73 116.25 118.53 1lkj h VAL 48 Ca 0.01 -1.89 -0.05 0.00 0.82 0.00 0.00 66.70 65.59 1lkj h VAL 48 Cb 0.76 2.39 -0.02 0.00 -1.52 0.00 0.00 31.29 32.89 1lkj h VAL 48 CO 0.06 0.55 0.05 -1.13 0.02 0.00 0.00 177.57 177.13 1lkj h ASN 49 N -0.05 0.58 -0.16 0.57 -1.24 -1.15 -0.29 115.58 113.85 1lkj h ASN 49 Ca -0.04 -0.10 -0.02 0.00 0.71 0.00 0.00 56.30 56.84 1lkj h ASN 49 Cb 1.16 -0.15 -0.01 0.00 0.73 0.00 0.00 38.32 40.05 1lkj h ASN 49 CO 0.10 0.61 0.01 -0.78 -1.29 0.00 0.00 177.43 176.07 1lkj h ASP 50 N 0.60 0.27 -0.35 1.15 3.58 -1.38 0.91 116.42 121.20 1lkj h ASP 50 Ca 0.13 -0.30 -0.10 0.00 0.42 0.00 0.00 57.03 57.18 1lkj h ASP 50 Cb 0.30 -0.07 -0.02 0.00 1.72 0.00 0.00 39.33 41.26 1lkj h ASP 50 CO 0.00 0.50 -0.14 -0.07 -2.88 0.00 0.00 179.24 176.66 1lkj h LEU 51 N 0.03 0.79 -0.81 2.28 3.38 -1.25 -2.57 115.31 117.16 1lkj h LEU 51 Ca 0.05 -0.25 -0.13 0.00 0.09 0.00 0.00 57.88 57.64 1lkj h LEU 51 Cb 0.36 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.88 1lkj h LEU 51 CO 0.01 0.94 -0.53 0.24 0.09 0.00 0.00 178.44 179.19 1lkj h MET 52 N 0.71 0.17 -0.46 1.13 2.86 -0.93 -1.90 114.93 116.51 1lkj h MET 52 Ca 0.12 -0.10 -0.12 0.00 -2.06 0.00 0.00 59.70 57.54 1lkj h MET 52 Cb 0.63 0.01 -0.02 0.00 0.06 0.00 0.00 31.60 32.28 1lkj h MET 52 CO 0.04 0.66 -0.18 -0.91 1.06 0.00 0.00 176.91 177.58 1lkj h ASN 53 N 0.13 0.91 0.91 1.22 2.35 -0.51 0.85 115.58 121.43 1lkj h ASN 53 Ca 0.00 -0.32 -0.16 0.00 -0.55 0.00 0.00 56.30 55.28 1lkj h ASN 53 Cb 0.98 -0.25 -0.02 0.00 0.05 0.00 0.00 38.32 39.08 1lkj h ASN 53 CO 0.08 1.07 -0.75 -0.08 -1.65 0.00 0.00 177.43 176.10 1lkj h GLU 54 N 0.79 0.00 0.00 0.81 4.81 -1.35 -3.38 114.58 116.26 1lkj h GLU 54 Ca 0.11 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.34 1lkj h GLU 54 Cb 0.72 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.10 1lkj h GLU 54 CO 0.06 0.75 -0.40 -0.89 -0.73 0.00 0.00 179.01 177.80 1lkj n ILE 55 N -3.51 1.09 -1.59 2.32 5.41 -0.73 -4.82 119.36 117.54 1lkj n ILE 55 Ca -0.00 0.28 -0.45 0.00 1.00 0.00 0.00 62.75 63.59 1lkj n ILE 55 Cb 0.76 -2.19 -0.04 0.00 -0.71 0.00 0.00 39.64 37.47 1lkj n ILE 55 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 176.55 175.88 1lkj n ASP 56 N -4.07 3.22 -0.05 4.38 -0.08 0.29 -4.78 116.55 115.46 1lkj n ASP 56 Ca -0.06 0.39 -0.17 0.00 -1.51 0.00 0.00 54.79 53.45 1lkj n ASP 56 Cb 0.21 -1.49 -0.14 0.00 2.34 0.00 0.00 41.12 42.04 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 7.16 1.62 0.05 5.18 0.31 -1.26 -4.69 118.33 126.70 1lkj n VAL 57 Ca 0.30 -0.68 0.00 0.00 -0.01 0.00 0.00 64.34 63.95 1lkj n VAL 57 Cb 0.40 -1.38 0.00 0.00 -0.91 0.00 0.00 33.84 31.94 1lkj n VAL 57 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1lkj n ASP 58 N -3.26 0.10 0.04 4.52 2.03 -1.26 -5.08 116.55 113.63 1lkj n ASP 58 Ca -0.34 0.18 0.00 0.00 0.52 0.00 0.00 54.79 55.15 1lkj n ASP 58 Cb 1.04 0.09 0.00 0.00 -0.72 0.00 0.00 41.12 41.53 1lkj n ASP 58 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1lkj n GLY 59 N 2.12 -0.15 3.10 0.27 0.00 -1.26 -5.07 105.19 104.20 1lkj n GLY 59 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 1lkj n GLY 59 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1lkj s ASN 60 N -4.64 3.03 -0.11 1.61 0.01 -1.26 -4.97 114.94 108.61 1lkj s ASN 60 Ca 0.00 -0.61 -0.03 0.00 -0.71 0.00 0.00 52.86 51.51 1lkj s ASN 60 Cb 0.00 -1.41 -0.03 0.00 0.41 0.00 0.00 41.25 40.22 1lkj s ASN 60 CO 0.00 -0.01 -0.00 -2.28 -1.51 0.00 0.00 177.10 173.30 1lkj s HIS 61 N 1.29 3.14 -0.55 2.20 5.65 -1.26 -4.91 115.29 120.84 1lkj s HIS 61 Ca 0.04 0.09 -0.20 0.00 0.25 0.00 0.00 55.06 55.24 1lkj s HIS 61 Cb -0.13 -1.84 0.07 0.00 -1.18 0.00 0.00 32.58 29.50 1lkj s HIS 61 CO -0.12 0.35 0.73 -0.65 -0.65 0.00 0.00 174.74 174.41 1lkj s GLN 62 N -0.55 3.13 0.06 2.88 -0.21 -1.26 -2.68 119.66 121.03 1lkj s GLN 62 Ca 0.09 -0.91 -0.30 0.00 0.02 0.00 0.00 55.36 54.26 1lkj s GLN 62 Cb -0.12 -4.15 -0.05 0.00 1.00 0.00 0.00 33.01 29.69 1lkj s GLN 62 CO 0.02 -1.42 0.97 0.42 -2.12 0.00 0.00 175.29 173.17 1lkj s ILE 63 N 3.01 4.65 0.42 1.08 1.01 0.78 -4.80 121.20 127.35 1lkj s ILE 63 Ca 0.17 2.06 -0.02 0.00 0.00 0.00 0.00 60.65 62.86 1lkj s ILE 63 Cb -0.19 -4.32 -0.03 0.00 0.01 0.00 0.00 42.46 37.93 1lkj s ILE 63 CO 0.11 0.25 0.67 -1.61 0.00 0.00 0.00 174.94 174.36 1lkj s GLU 64 N 0.44 3.50 0.44 2.79 2.02 -1.26 -1.76 118.70 124.86 1lkj s GLU 64 Ca 0.49 -0.08 0.11 0.00 0.02 0.00 0.00 54.97 55.51 1lkj s GLU 64 Cb -0.22 -2.52 0.99 0.00 0.10 0.00 0.00 34.13 32.48 1lkj s GLU 64 CO 0.29 -0.04 2.04 0.35 0.02 0.00 0.00 175.26 177.92 1lkj h PHE 65 N 0.48 0.41 0.38 1.61 3.57 -1.91 0.04 116.94 121.52 1lkj h PHE 65 Ca -0.48 0.01 -0.02 0.00 3.53 0.00 0.00 57.97 61.01 1lkj h PHE 65 Cb 1.21 -0.14 0.00 0.00 2.79 0.00 0.00 35.95 39.82 1lkj h PHE 65 CO 0.54 0.23 -0.18 0.66 -2.23 0.00 0.00 178.31 177.33 1lkj h SER 66 N 0.42 -0.43 -0.47 0.41 4.64 -1.93 -1.12 113.55 115.06 1lkj h SER 66 Ca 0.19 -0.12 -0.03 0.00 -0.47 0.00 0.00 61.79 61.36 1lkj h SER 66 Cb 0.22 0.11 -0.02 0.00 -0.31 0.00 0.00 62.40 62.40 1lkj h SER 66 CO -0.05 -0.10 0.19 -0.33 -0.87 0.00 0.00 176.83 175.67 1lkj h GLU 67 N -0.80 0.75 -0.36 4.77 5.08 -1.88 -2.65 114.58 119.50 1lkj h GLU 67 Ca -0.05 -0.12 -0.03 0.00 -1.00 0.00 0.00 59.36 58.16 1lkj h GLU 67 Cb 0.53 -0.13 -0.02 0.00 0.50 0.00 0.00 28.75 29.63 1lkj h GLU 67 CO 0.09 0.63 0.11 0.35 -1.00 0.00 0.00 179.01 179.20 1lkj h PHE 68 N 0.74 0.58 -0.73 4.33 3.57 -0.92 -1.78 116.94 122.73 1lkj h PHE 68 Ca 0.18 -0.06 0.03 0.00 3.53 0.00 0.00 57.97 61.65 1lkj h PHE 68 Cb 0.18 -0.17 -0.05 0.00 2.79 0.00 0.00 35.95 38.71 1lkj h PHE 68 CO 0.01 0.56 0.45 -0.07 -2.23 0.00 0.00 178.31 177.03 1lkj h LEU 69 N 0.43 0.74 -0.07 0.59 3.38 -0.88 0.82 115.31 120.33 1lkj h LEU 69 Ca 0.12 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 58.08 1lkj h LEU 69 Cb 0.25 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.84 1lkj h LEU 69 CO -0.00 0.51 0.03 0.00 0.09 0.00 0.00 178.44 179.06 1lkj h ALA 70 N 1.31 0.09 -0.87 1.53 0.00 -1.27 -1.62 119.26 118.43 1lkj h ALA 70 Ca 0.29 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 55.09 1lkj h ALA 70 Cb 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 1lkj h ALA 70 CO -0.12 -0.31 0.48 -0.07 0.00 0.00 0.00 179.25 179.23 1lkj h LEU 71 N -0.05 1.08 -0.72 0.00 3.38 -0.98 -2.42 115.31 115.60 1lkj h LEU 71 Ca 0.02 -0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.87 1lkj h LEU 71 Cb 0.18 -0.28 -0.03 0.00 0.09 0.00 0.00 40.66 40.62 1lkj h LEU 71 CO -0.00 0.86 0.33 0.24 0.09 0.00 0.00 178.44 179.96 1lkj h MET 72 N 1.22 1.05 -0.62 1.13 2.86 -0.63 -1.49 114.93 118.45 1lkj h MET 72 Ca 0.31 -0.17 0.01 0.00 -2.06 0.00 0.00 59.70 57.79 1lkj h MET 72 Cb 0.02 -0.18 -0.03 0.00 0.06 0.00 0.00 31.60 31.46 1lkj h MET 72 CO -0.05 0.84 0.40 1.03 1.06 0.00 0.00 176.91 180.19 1lkj h SER 73 N 1.02 0.68 0.55 1.22 0.87 -0.82 0.18 113.55 117.24 1lkj h SER 73 Ca 0.25 -0.01 -0.07 0.00 -1.23 0.00 0.00 61.79 60.72 1lkj h SER 73 Cb 0.15 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 61.93 1lkj h SER 73 CO -0.03 0.49 -0.35 0.03 -0.53 0.00 0.00 176.83 176.44 1lkj h ARG 74 N 0.81 0.00 0.00 2.24 3.08 -1.16 -2.83 114.38 116.51 1lkj h ARG 74 Ca 0.23 0.00 -0.17 0.00 0.07 0.00 0.00 59.98 60.11 1lkj h ARG 74 Cb -0.06 0.00 -0.03 0.00 0.08 0.00 0.00 29.97 29.96 1lkj h ARG 74 CO -0.07 0.35 -0.90 1.96 -1.07 0.00 0.00 179.97 180.24 1lkj h GLN 75 N 0.00 0.00 -2.68 0.04 1.08 -0.31 -3.36 115.11 109.89 1lkj h GLN 75 Ca -0.00 0.00 -0.56 0.00 -1.45 0.00 0.00 58.65 56.63 1lkj h GLN 75 Cb 0.72 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 28.12 1lkj h GLN 75 CO 0.05 0.68 2.56 1.28 -0.95 0.00 0.00 178.83 182.44 1lkj n LEU 76 N -3.22 7.79 0.00 1.46 4.77 0.54 -4.84 117.00 123.50 1lkj n LEU 76 Ca -0.02 -4.16 -0.13 0.00 -0.03 0.00 0.00 56.01 51.67 1lkj n LEU 76 Cb 0.85 -1.49 -0.04 0.00 -2.33 0.00 0.00 43.42 40.42 1lkj n LEU 76 CO 0.44 1.98 0.08 0.29 -1.33 0.00 0.00 177.39 178.85 1lkj n LYS 77 N 2.96 0.53 -0.03 3.23 5.02 -1.26 -4.99 118.16 123.61 1lkj n LYS 77 Ca 0.67 -2.48 -0.12 0.00 -2.02 0.00 0.00 58.31 54.37 1lkj n LYS 77 Cb 0.40 2.28 -0.14 0.00 -0.02 0.00 0.00 35.03 37.55 1lkj n LYS 77 CO 0.00 0.00 0.00 -1.13 -0.52 0.00 0.00 177.40 175.75 1lkj n SER 78 N -1.76 1.04 -4.20 4.39 3.41 -1.26 -4.99 113.62 110.25 1lkj n SER 78 Ca 0.02 0.30 -0.12 0.00 -0.26 0.00 0.00 58.87 58.81 1lkj n SER 78 Cb 0.50 -0.09 -0.10 0.00 -0.26 0.00 0.00 64.21 64.26 1lkj n SER 78 CO 0.00 0.00 0.00 0.20 -0.16 0.00 0.00 175.04 175.08 1lkj s ASN 79 N -6.21 0.34 0.14 4.04 -0.87 -1.26 -5.13 114.94 105.98 1lkj s ASN 79 Ca -0.10 -1.33 -0.30 0.00 -1.57 0.00 0.00 52.86 49.56 1lkj s ASN 79 Cb 0.07 0.33 -0.06 0.00 -0.02 0.00 0.00 41.25 41.57 1lkj s ASN 79 CO 0.81 -0.79 0.96 -0.62 -2.57 0.00 0.00 177.10 174.88 1lkj s ASP 80 N -3.15 7.53 0.53 -1.22 2.15 -1.26 -4.92 116.67 116.34 1lkj s ASP 80 Ca 0.34 1.82 0.36 0.00 0.43 0.00 0.00 52.55 55.50 1lkj s ASP 80 Cb 0.07 -2.59 1.79 0.00 -0.30 0.00 0.00 42.92 41.89 1lkj s ASP 80 CO 0.09 -0.02 2.08 -1.28 -0.17 0.00 0.00 175.17 175.87 1lkj h SER 81 N 5.27 0.00 0.64 -0.34 0.87 -1.99 -3.07 113.55 114.93 1lkj h SER 81 Ca -0.43 0.00 -0.02 0.00 -1.23 0.00 0.00 61.79 60.10 1lkj h SER 81 Cb 1.21 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 63.16 1lkj h SER 81 CO 0.71 0.00 -0.42 -0.08 -0.53 0.00 0.00 176.83 176.51 1lkj h GLU 82 N 0.00 -0.97 -0.69 2.24 4.81 -1.94 0.25 114.58 118.28 1lkj h GLU 82 Ca 0.00 0.07 -0.01 0.00 -0.13 0.00 0.00 59.36 59.29 1lkj h GLU 82 Cb 0.16 0.22 -0.03 0.00 0.63 0.00 0.00 28.75 29.73 1lkj h GLU 82 CO 0.00 -0.65 0.40 1.96 -0.73 0.00 0.00 179.01 179.99 1lkj h GLN 83 N -1.01 0.93 -0.20 1.92 7.50 -1.95 -1.76 115.11 120.54 1lkj h GLN 83 Ca -0.08 -0.08 -0.08 0.00 0.50 0.00 0.00 58.65 58.90 1lkj h GLN 83 Cb 0.82 -0.20 -0.01 0.00 0.05 0.00 0.00 27.48 28.15 1lkj h GLN 83 CO 0.06 0.66 -0.24 0.93 -1.50 0.00 0.00 178.83 178.74 1lkj h GLU 84 N 0.95 0.36 -0.35 1.46 4.39 -1.48 -2.60 114.58 117.30 1lkj h GLU 84 Ca 0.25 -0.13 -0.08 0.00 0.34 0.00 0.00 59.36 59.74 1lkj h GLU 84 Cb -0.02 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 28.59 1lkj h GLU 84 CO -0.04 0.59 -0.10 -0.07 -1.16 0.00 0.00 179.01 178.22 1lkj h LEU 85 N 0.33 0.70 -1.00 1.33 3.38 0.37 -2.37 115.31 118.04 1lkj h LEU 85 Ca 0.05 -0.37 -0.04 0.00 0.09 0.00 0.00 57.88 57.61 1lkj h LEU 85 Cb 0.61 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.14 1lkj h LEU 85 CO 0.04 0.92 0.26 -0.07 0.09 0.00 0.00 178.44 179.68 1lkj h LEU 86 N 0.48 0.90 -0.29 1.67 3.38 -1.28 -1.05 115.31 119.12 1lkj h LEU 86 Ca 0.09 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.89 1lkj h LEU 86 Cb 0.62 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.13 1lkj h LEU 86 CO 0.04 0.81 0.05 -0.33 0.09 0.00 0.00 178.44 179.09 1lkj h GLU 87 N 0.96 0.48 -0.28 1.13 4.39 -1.33 -1.44 114.58 118.49 1lkj h GLU 87 Ca 0.22 -0.13 -0.03 0.00 0.34 0.00 0.00 59.36 59.77 1lkj h GLU 87 Cb 0.19 -0.06 -0.01 0.00 -0.10 0.00 0.00 28.75 28.78 1lkj h GLU 87 CO -0.02 0.59 0.07 0.00 -1.16 0.00 0.00 179.01 178.49 1lkj h ALA 88 N 0.87 0.36 -0.17 3.43 0.00 -1.18 -2.09 119.26 120.48 1lkj h ALA 88 Ca 0.09 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.83 1lkj h ALA 88 Cb 0.34 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1lkj h ALA 88 CO 0.01 0.01 0.07 0.74 0.00 0.00 0.00 179.25 180.07 1lkj h PHE 89 N 0.28 0.23 -0.26 0.00 0.04 -1.13 -2.13 116.94 113.97 1lkj h PHE 89 Ca 0.09 -0.00 -0.18 0.00 2.80 0.00 0.00 57.97 60.67 1lkj h PHE 89 Cb 0.27 -0.08 0.00 0.00 2.20 0.00 0.00 35.95 38.35 1lkj h PHE 89 CO 0.01 0.19 -0.57 -0.22 -0.60 0.00 0.00 178.31 177.12 1lkj h LYS 90 N 0.24 0.81 -0.87 1.51 3.64 -0.87 -2.64 116.57 118.39 1lkj h LYS 90 Ca 0.06 -0.52 -0.02 0.00 -1.27 0.00 0.00 60.65 58.90 1lkj h LYS 90 Cb 0.06 0.07 -0.04 0.00 -0.41 0.00 0.00 32.23 31.91 1lkj h LYS 90 CO -0.01 1.15 0.45 0.28 -2.27 0.00 0.00 179.45 179.06 1lkj h VAL 91 N 0.61 1.26 0.00 2.00 2.07 -0.73 -2.00 116.25 119.46 1lkj h VAL 91 Ca 0.01 -0.67 -0.08 0.00 0.82 0.00 0.00 66.70 66.78 1lkj h VAL 91 Cb 1.17 0.11 -0.01 0.00 -1.52 0.00 0.00 31.29 31.04 1lkj h VAL 91 CO 0.12 0.30 -0.37 -0.26 0.02 0.00 0.00 177.57 177.38 1lkj h PHE 92 N 1.22 0.00 -0.43 1.57 -1.00 -1.43 -3.44 116.94 113.43 1lkj h PHE 92 Ca 0.30 0.00 0.00 0.00 2.81 0.00 0.00 57.97 61.08 1lkj h PHE 92 Cb 0.07 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.63 1lkj h PHE 92 CO 0.01 0.37 0.00 -3.47 -1.61 0.00 0.00 178.31 173.61 1lkj n ASP 93 N -3.70 0.00 0.00 2.17 -0.08 -0.75 -5.01 116.55 109.18 1lkj n ASP 93 Ca -0.01 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.27 1lkj n ASP 93 Cb 0.46 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.92 1lkj n ASP 93 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1lkj n LYS 94 N 0.00 0.00 -0.04 -0.67 4.76 -1.26 -5.00 118.16 115.94 1lkj n LYS 94 Ca 0.00 0.00 -0.10 0.00 -2.87 0.00 0.00 58.31 55.34 1lkj n LYS 94 Cb 0.00 -0.15 -0.03 0.00 -1.84 0.00 0.00 35.03 33.01 1lkj n LYS 94 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1lkj n ASN 95 N -2.05 0.72 0.00 4.39 5.03 -1.26 -5.02 115.26 117.07 1lkj n ASN 95 Ca 0.00 0.12 0.00 0.00 0.87 0.00 0.00 54.58 55.57 1lkj n ASN 95 Cb 0.00 -0.29 0.00 0.00 -1.02 0.00 0.00 39.78 38.47 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 2.43 0.00 0.08 7.41 0.00 -1.26 -5.03 105.19 108.82 1lkj n GLY 96 Ca -0.18 0.00 0.03 0.00 0.00 0.00 0.00 46.02 45.87 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 0.49 -1.47 1.61 5.75 -1.26 -5.00 116.55 116.66 1lkj n ASP 97 Ca 0.00 0.21 -0.03 0.00 -0.01 0.00 0.00 54.79 54.96 1lkj n ASP 97 Cb 0.00 0.84 0.01 0.00 -1.03 0.00 0.00 41.12 40.94 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 1.38 0.34 2.72 6.12 0.00 -1.26 -5.01 105.19 109.48 1lkj n GLY 98 Ca -0.11 -0.34 -0.19 0.00 0.00 0.00 0.00 46.02 45.38 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 -2.84 0.03 0.27 0.99 1.43 -1.26 -3.97 118.68 113.34 1lkj s LEU 99 Ca 0.01 -1.38 0.10 0.00 -1.03 0.00 0.00 54.13 51.83 1lkj s LEU 99 Cb -0.00 0.40 -0.04 0.00 0.03 0.00 0.00 46.19 46.57 1lkj s LEU 99 CO 0.12 -0.31 -0.03 0.27 0.23 0.00 0.00 176.35 176.63 1lkj s ILE 100 N 1.71 3.23 0.63 -0.59 -4.36 -0.77 -4.90 121.20 116.14 1lkj s ILE 100 Ca 0.14 -1.99 -0.11 0.00 -0.26 0.00 0.00 60.65 58.43 1lkj s ILE 100 Cb -0.16 -2.75 -0.03 0.00 1.25 0.00 0.00 42.46 40.76 1lkj s ILE 100 CO -0.13 -0.36 1.04 -0.44 0.24 0.00 0.00 174.94 175.28 1lkj s SER 101 N -3.65 6.14 0.45 4.36 0.01 -1.26 -1.62 113.70 118.12 1lkj s SER 101 Ca 0.32 1.42 0.16 0.00 1.31 0.00 0.00 55.95 59.15 1lkj s SER 101 Cb -0.06 -2.44 1.09 0.00 0.21 0.00 0.00 66.02 64.82 1lkj s SER 101 CO 0.19 -0.93 1.96 0.00 0.41 0.00 0.00 173.24 174.87 1lkj h ALA 102 N -0.36 2.13 0.75 1.44 0.00 -1.95 -1.34 119.26 119.94 1lkj h ALA 102 Ca -0.44 -0.01 -0.04 0.00 0.00 0.00 0.00 54.91 54.43 1lkj h ALA 102 Cb 1.19 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 18.94 1lkj h ALA 102 CO 0.62 -0.30 -0.36 0.00 0.00 0.00 0.00 179.25 179.21 1lkj h ALA 103 N 1.68 -1.01 -0.05 0.00 0.00 -1.96 -1.16 119.26 116.76 1lkj h ALA 103 Ca 0.31 -0.23 0.01 0.00 0.00 0.00 0.00 54.91 55.01 1lkj h ALA 103 Cb 0.74 0.39 -0.00 0.00 0.00 0.00 0.00 17.79 18.92 1lkj h ALA 103 CO -0.08 -1.00 0.04 0.93 0.00 0.00 0.00 179.25 179.13 1lkj h GLU 104 N -1.14 0.00 -0.31 0.00 4.39 -1.84 -1.93 114.58 113.75 1lkj h GLU 104 Ca -0.10 0.00 -0.10 0.00 0.34 0.00 0.00 59.36 59.50 1lkj h GLU 104 Cb 0.79 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.44 1lkj h GLU 104 CO 0.17 0.00 -0.18 1.25 -1.16 0.00 0.00 179.01 179.09 1lkj h LEU 105 N 0.00 0.70 -0.69 1.33 5.85 -0.94 -2.28 115.31 119.28 1lkj h LEU 105 Ca 0.02 -0.42 -0.08 0.00 0.84 0.00 0.00 57.88 58.24 1lkj h LEU 105 Cb 0.10 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 40.91 1lkj h LEU 105 CO -0.00 0.97 0.07 0.50 -0.34 0.00 0.00 178.44 179.64 1lkj h LYS 106 N 0.43 1.08 -0.66 1.25 1.63 -0.46 -2.66 116.57 117.19 1lkj h LYS 106 Ca 0.07 -0.31 -0.06 0.00 -0.85 0.00 0.00 60.65 59.50 1lkj h LYS 106 Cb 0.72 -0.12 -0.03 0.00 -0.60 0.00 0.00 32.23 32.21 1lkj h LYS 106 CO 0.05 1.01 0.16 1.25 -3.45 0.00 0.00 179.45 178.47 1lkj h HIS 107 N 1.00 1.09 -0.50 1.91 2.76 -1.37 -2.53 115.15 117.51 1lkj h HIS 107 Ca 0.19 -0.12 -0.02 0.00 -2.20 0.00 0.00 60.37 58.22 1lkj h HIS 107 Cb 0.48 -0.31 -0.02 0.00 1.55 0.00 0.00 27.41 29.11 1lkj h HIS 107 CO 0.03 0.89 0.23 0.28 -1.30 0.00 0.00 177.93 178.07 1lkj h VAL 108 N 0.99 1.20 -0.57 5.26 2.07 -1.17 0.35 116.25 124.38 1lkj h VAL 108 Ca 0.21 -0.57 -0.02 0.00 0.82 0.00 0.00 66.70 67.15 1lkj h VAL 108 Cb 0.35 0.65 -0.03 0.00 -1.52 0.00 0.00 31.29 30.75 1lkj h VAL 108 CO 0.00 0.22 0.28 -0.07 0.02 0.00 0.00 177.57 178.03 1lkj h LEU 109 N 0.66 0.71 0.19 2.57 4.07 -1.25 -1.31 115.31 120.95 1lkj h LEU 109 Ca 0.17 -0.06 -0.31 0.00 0.08 0.00 0.00 57.88 57.76 1lkj h LEU 109 Cb 0.13 -0.18 0.02 0.00 1.08 0.00 0.00 40.66 41.72 1lkj h LEU 109 CO -0.02 0.60 -1.36 0.74 -1.08 0.00 0.00 178.44 177.31 1lkj h THR 110 N 0.80 1.39 -0.60 0.22 2.02 -1.02 -3.13 112.91 112.58 1lkj h THR 110 Ca 0.20 -2.88 -0.03 0.00 0.77 0.00 0.00 66.41 64.46 1lkj h THR 110 Cb 0.07 3.00 -0.03 0.00 -1.74 0.00 0.00 68.15 69.45 1lkj h THR 110 CO -0.03 0.85 0.24 -1.28 0.37 0.00 0.00 175.52 175.68 1lkj h SER 111 N 0.11 0.82 0.10 4.18 0.87 0.00 -2.24 113.55 117.40 1lkj h SER 111 Ca -0.20 -0.17 -0.02 0.00 -1.23 0.00 0.00 61.79 60.18 1lkj h SER 111 Cb 2.07 -0.21 -0.00 0.00 -0.44 0.00 0.00 62.40 63.82 1lkj h SER 111 CO 0.24 0.77 -0.09 0.40 -0.53 0.00 0.00 176.83 177.62 1lkj h ILE 112 N 0.83 1.01 0.00 2.23 2.04 -1.34 -3.46 117.51 118.82 1lkj h ILE 112 Ca 0.20 -0.31 0.00 0.00 1.00 0.00 0.00 64.86 65.75 1lkj h ILE 112 Cb 0.20 1.17 0.00 0.00 -0.74 0.00 0.00 36.82 37.45 1lkj h ILE 112 CO -0.02 0.09 0.00 0.61 0.00 0.00 0.00 178.15 178.83 1lkj n GLY 113 N -1.24 1.04 3.79 5.37 0.00 -0.84 -4.06 105.19 109.24 1lkj n GLY 113 Ca -0.03 -0.50 -0.36 0.00 0.00 0.00 0.00 46.02 45.13 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 -2.36 4.08 -1.34 1.61 0.41 -1.19 -3.55 118.70 116.36 1lkj s GLU 114 Ca 0.00 1.47 -0.09 0.00 -0.41 0.00 0.00 54.97 55.95 1lkj s GLU 114 Cb 0.00 -2.43 -0.07 0.00 -1.78 0.00 0.00 34.13 29.85 1lkj s GLU 114 CO 0.00 -0.21 2.95 1.17 -0.49 0.00 0.00 175.26 178.68 1lkj n LYS 115 N -0.29 3.61 -3.97 1.61 3.00 -1.26 -4.81 118.16 116.05 1lkj n LYS 115 Ca 0.06 -2.27 -0.31 0.00 -0.00 0.00 0.00 58.31 55.79 1lkj n LYS 115 Cb 0.50 -2.65 -0.15 0.00 0.00 0.00 0.00 35.03 32.73 1lkj n LYS 115 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1lkj s LEU 116 N -0.32 3.53 0.00 3.14 1.43 -1.26 -5.10 118.68 120.11 1lkj s LEU 116 Ca 0.67 -1.66 -0.14 0.00 -1.03 0.00 0.00 54.13 51.96 1lkj s LEU 116 Cb 0.20 -1.38 0.22 0.00 0.03 0.00 0.00 46.19 45.26 1lkj s LEU 116 CO -0.06 -0.31 0.70 0.35 0.23 0.00 0.00 176.35 177.25 1lkj n THR 117 N 4.49 0.00 0.21 5.49 -2.24 -1.26 -4.77 114.28 116.20 1lkj n THR 117 Ca -0.05 -0.25 0.06 0.00 -2.27 0.00 0.00 64.05 61.55 1lkj n THR 117 Cb 0.43 -1.04 0.46 0.00 -2.10 0.00 0.00 70.33 68.08 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 -2.39 0.00 -0.23 3.42 1.82 -1.99 -2.98 116.42 114.08 1lkj h ASP 118 Ca -0.27 0.00 -0.01 0.00 -0.39 0.00 0.00 57.03 56.35 1lkj h ASP 118 Cb 0.85 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.85 1lkj h ASP 118 CO 0.17 0.29 0.09 0.00 -1.61 0.00 0.00 179.24 178.18 1lkj h ALA 119 N 1.71 0.30 -0.19 -0.78 0.00 -1.99 -0.62 119.26 117.68 1lkj h ALA 119 Ca -0.00 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 54.78 1lkj h ALA 119 Cb 0.61 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1lkj h ALA 119 CO 0.04 -0.10 0.09 0.93 0.00 0.00 0.00 179.25 180.20 1lkj h GLU 120 N 0.21 0.28 -0.22 0.00 4.39 -1.86 -2.37 114.58 115.00 1lkj h GLU 120 Ca 0.08 -0.04 -0.01 0.00 0.34 0.00 0.00 59.36 59.72 1lkj h GLU 120 Cb 0.19 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 28.78 1lkj h GLU 120 CO -0.01 0.32 0.09 0.28 -1.16 0.00 0.00 179.01 178.54 1lkj h VAL 121 N 0.17 1.09 -0.20 3.13 2.07 -1.43 -2.10 116.25 118.97 1lkj h VAL 121 Ca 0.06 -0.27 -0.02 0.00 0.82 0.00 0.00 66.70 67.30 1lkj h VAL 121 Cb 0.14 0.82 -0.01 0.00 -1.52 0.00 0.00 31.29 30.72 1lkj h VAL 121 CO -0.01 0.10 0.06 0.44 0.02 0.00 0.00 177.57 178.18 1lkj h ASP 122 N 0.31 0.29 0.08 0.57 3.32 -0.61 0.25 116.42 120.62 1lkj h ASP 122 Ca 0.08 -0.21 -0.05 0.00 0.02 0.00 0.00 57.03 56.86 1lkj h ASP 122 Cb 0.06 -0.08 -0.01 0.00 0.22 0.00 0.00 39.33 39.52 1lkj h ASP 122 CO -0.01 0.42 -0.17 -0.78 -1.72 0.00 0.00 179.24 176.98 1lkj h ASP 123 N 0.14 0.18 1.04 6.45 3.58 -1.03 -2.44 116.42 124.34 1lkj h ASP 123 Ca 0.06 -0.04 -0.20 0.00 0.42 0.00 0.00 57.03 57.27 1lkj h ASP 123 Cb 0.24 -0.05 -0.03 0.00 1.72 0.00 0.00 39.33 41.21 1lkj h ASP 123 CO -0.00 0.37 -0.96 -0.03 -2.88 0.00 0.00 179.24 175.74 1lkj h MET 124 N 0.18 0.00 -0.53 0.28 4.05 -1.05 -3.19 114.93 114.67 1lkj h MET 124 Ca 0.03 0.00 -0.12 0.00 -0.28 0.00 0.00 59.70 59.34 1lkj h MET 124 Cb 0.42 0.00 -0.02 0.00 -0.80 0.00 0.00 31.60 31.20 1lkj h MET 124 CO 0.03 0.95 -0.13 -0.07 0.23 0.00 0.00 176.91 177.92 1lkj h LEU 125 N 0.00 1.03 -1.14 3.39 3.38 -0.06 -1.46 115.31 120.46 1lkj h LEU 125 Ca -0.01 -0.36 -0.09 0.00 0.09 0.00 0.00 57.88 57.51 1lkj h LEU 125 Cb 1.74 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.19 1lkj h LEU 125 CO 0.12 1.15 -0.39 0.03 0.09 0.00 0.00 178.44 179.45 1lkj h ARG 126 N 0.90 0.08 0.00 1.13 3.08 -1.55 0.82 114.38 118.84 1lkj h ARG 126 Ca 0.13 -0.03 -0.14 0.00 0.07 0.00 0.00 59.98 60.01 1lkj h ARG 126 Cb 0.70 -0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.73 1lkj h ARG 126 CO 0.05 0.46 -0.66 1.49 -1.07 0.00 0.00 179.97 180.24 1lkj h GLU 127 N 0.07 0.00 0.03 0.04 4.57 -1.49 -3.35 114.58 114.45 1lkj h GLU 127 Ca 0.01 0.00 -0.37 0.00 -1.18 0.00 0.00 59.36 57.81 1lkj h GLU 127 Cb 0.72 0.00 -0.06 0.00 -0.16 0.00 0.00 28.75 29.26 1lkj h GLU 127 CO 0.05 0.64 -2.29 0.28 -1.18 0.00 0.00 179.01 176.52 1lkj n VAL 128 N -3.26 1.55 -1.70 0.32 0.31 -0.57 -4.89 118.33 110.10 1lkj n VAL 128 Ca 0.01 -0.66 -0.42 0.00 -0.01 0.00 0.00 64.34 63.26 1lkj n VAL 128 Cb 0.80 -1.31 -0.03 0.00 -0.91 0.00 0.00 33.84 32.39 1lkj n VAL 128 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 1lkj s SER 129 N -6.44 6.38 -0.07 4.52 1.04 0.28 -4.74 113.70 114.66 1lkj s SER 129 Ca -0.25 2.55 0.03 0.00 0.48 0.00 0.00 55.95 58.76 1lkj s SER 129 Cb 0.08 -2.53 0.09 0.00 0.10 0.00 0.00 66.02 63.76 1lkj s SER 129 CO 0.70 -1.13 0.81 -0.90 0.98 0.00 0.00 173.24 173.70 1lkj n ASP 130 N 7.90 -0.74 0.00 7.02 5.75 -1.26 -4.87 116.55 130.35 1lkj n ASP 130 Ca 0.21 -1.44 0.00 0.00 -0.01 0.00 0.00 54.79 53.55 1lkj n ASP 130 Cb 0.42 0.27 0.00 0.00 -1.03 0.00 0.00 41.12 40.78 1lkj n ASP 130 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1lkj n GLY 131 N -0.33 0.02 2.15 6.12 0.00 -1.26 -5.11 105.19 106.77 1lkj n GLY 131 Ca -0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.44 -2.64 -1.10 1.61 2.88 -1.26 -5.01 113.62 106.66 1lkj n SER 132 Ca 0.00 0.59 -0.05 0.00 -1.33 0.00 0.00 58.87 58.08 1lkj n SER 132 Cb 0.00 2.61 -0.05 0.00 -0.75 0.00 0.00 64.21 66.02 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 -1.25 0.60 3.12 0.46 0.00 -1.26 -5.13 105.19 101.73 1lkj n GLY 133 Ca 0.00 -0.17 -0.09 0.00 0.00 0.00 0.00 46.02 45.76 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 0.62 0.05 1.61 8.01 -1.26 -4.45 118.70 123.27 1lkj s GLU 134 Ca 0.07 -0.84 0.03 0.00 0.01 0.00 0.00 54.97 54.24 1lkj s GLU 134 Cb 0.08 0.24 -0.02 0.00 -4.31 0.00 0.00 34.13 30.11 1lkj s GLU 134 CO -0.03 -0.16 -0.10 0.42 0.01 0.00 0.00 175.26 175.40 1lkj s ILE 135 N -2.92 0.78 0.02 -1.63 1.01 -0.64 -4.71 121.20 113.11 1lkj s ILE 135 Ca -0.02 -1.09 -0.15 0.00 0.00 0.00 0.00 60.65 59.39 1lkj s ILE 135 Cb 0.01 -0.78 -0.06 0.00 0.01 0.00 0.00 42.46 41.63 1lkj s ILE 135 CO -0.06 -0.26 0.44 0.54 0.00 0.00 0.00 174.94 175.60 1lkj s ASN 136 N -1.49 6.84 0.33 3.58 2.20 -1.26 -1.85 114.94 123.30 1lkj s ASN 136 Ca -0.05 1.01 0.26 0.00 -0.94 0.00 0.00 52.86 53.14 1lkj s ASN 136 Cb -0.09 -2.27 1.01 0.00 -2.00 0.00 0.00 41.25 37.91 1lkj s ASN 136 CO 0.01 0.30 1.78 0.16 -2.94 0.00 0.00 177.10 176.42 1lkj h ILE 137 N 3.60 0.00 0.61 0.54 3.07 -1.96 -3.26 117.51 120.11 1lkj h ILE 137 Ca -0.51 -0.39 -0.03 0.00 1.55 0.00 0.00 64.86 65.49 1lkj h ILE 137 Cb 1.22 1.24 0.00 0.00 -0.27 0.00 0.00 36.82 39.01 1lkj h ILE 137 CO 0.62 0.00 -0.33 -0.61 -1.05 0.00 0.00 178.15 176.78 1lkj h GLN 138 N 0.00 -0.84 -0.40 0.16 -0.00 -1.93 0.81 115.11 112.90 1lkj h GLN 138 Ca 0.00 0.06 -0.03 0.00 -0.00 0.00 0.00 58.65 58.68 1lkj h GLN 138 Cb 0.50 0.19 -0.02 0.00 0.00 0.00 0.00 27.48 28.15 1lkj h GLN 138 CO 0.00 -0.56 0.15 1.96 0.00 0.00 0.00 178.83 180.38 1lkj h GLN 139 N -0.88 0.61 -0.23 1.69 4.20 -1.99 -1.32 115.11 117.19 1lkj h GLN 139 Ca -0.08 -0.12 -0.02 0.00 0.06 0.00 0.00 58.65 58.50 1lkj h GLN 139 Cb 0.69 -0.10 -0.01 0.00 0.30 0.00 0.00 27.48 28.37 1lkj h GLN 139 CO 0.10 0.58 0.07 0.74 -0.67 0.00 0.00 178.83 179.66 1lkj h PHE 140 N 0.51 0.38 0.00 2.96 0.04 -1.58 -1.95 116.94 117.30 1lkj h PHE 140 Ca 0.13 -0.04 -0.02 0.00 2.80 0.00 0.00 57.97 60.84 1lkj h PHE 140 Cb 0.21 -0.11 -0.00 0.00 2.20 0.00 0.00 35.95 38.25 1lkj h PHE 140 CO 0.00 0.44 -0.10 0.00 -0.60 0.00 0.00 178.31 178.06 1lkj h ALA 141 N 0.89 1.70 0.00 2.45 0.00 0.75 -1.87 119.26 123.18 1lkj h ALA 141 Ca 0.07 -0.09 -0.19 0.00 0.00 0.00 0.00 54.91 54.70 1lkj h ALA 141 Cb 0.24 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.00 1lkj h ALA 141 CO -0.00 0.12 -0.87 0.00 0.00 0.00 0.00 179.25 178.49 1lkj h ALA 142 N 1.90 0.53 -0.06 0.00 0.00 -0.81 -2.90 119.26 117.92 1lkj h ALA 142 Ca -0.00 -0.73 -0.23 0.00 0.00 0.00 0.00 54.91 53.94 1lkj h ALA 142 Cb 0.19 -0.08 0.01 0.00 0.00 0.00 0.00 17.79 17.90 1lkj h ALA 142 CO 0.01 0.94 -0.89 -0.07 0.00 0.00 0.00 179.25 179.24 1lkj h LEU 143 N 0.09 0.78 -1.20 0.00 3.38 -0.60 -0.98 115.31 116.77 1lkj h LEU 143 Ca -0.04 -0.57 -0.07 0.00 0.09 0.00 0.00 57.88 57.29 1lkj h LEU 143 Cb 1.51 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 42.01 1lkj h LEU 143 CO 0.13 1.36 -0.34 -0.07 0.09 0.00 0.00 178.44 179.61 1lkj h LEU 144 N 0.39 0.00 0.06 1.67 3.38 -1.43 -3.08 115.31 116.30 1lkj h LEU 144 Ca -0.08 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.59 1lkj h LEU 144 Cb 1.52 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 42.24 1lkj h LEU 144 CO 0.17 0.34 -1.67 -1.28 0.09 0.00 0.00 178.44 176.09 1lkj h SER 145 N 0.00 0.19 -0.02 -0.43 0.87 -1.47 -3.49 113.55 109.20 1lkj h SER 145 Ca -0.00 -0.35 0.00 0.00 -1.23 0.00 0.00 61.79 60.21 1lkj h SER 145 Cb 0.74 -0.06 0.00 0.00 -0.44 0.00 0.00 62.40 62.63 1lkj h SER 145 CO 0.04 1.30 0.00 0.29 -0.53 0.00 0.00 176.83 177.94