#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 -3.33 -3.89 6.43 2.88 -1.26 -4.96 113.62 109.50 1lkj n SER 2 Ca 0.00 -0.82 -0.09 0.00 -1.33 0.00 0.00 58.87 56.63 1lkj n SER 2 Cb 0.00 -3.81 -0.05 0.00 -0.75 0.00 0.00 64.21 59.60 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 -3.70 -0.11 0.22 -3.46 3.84 -1.26 -5.13 114.94 105.34 1lkj s ASN 3 Ca 0.43 -0.75 -0.31 0.00 0.21 0.00 0.00 52.86 52.44 1lkj s ASN 3 Cb -0.22 0.54 -0.10 0.00 -0.55 0.00 0.00 41.25 40.92 1lkj s ASN 3 CO 0.83 -1.04 1.53 -0.76 -2.79 0.00 0.00 177.10 174.87 1lkj s LEU 4 N -2.95 4.37 0.86 3.21 1.43 -1.26 -5.00 118.68 119.34 1lkj s LEU 4 Ca 0.16 2.69 -0.09 0.00 -1.03 0.00 0.00 54.13 55.86 1lkj s LEU 4 Cb 0.00 -3.61 0.17 0.00 0.03 0.00 0.00 46.19 42.78 1lkj s LEU 4 CO 0.02 -0.79 1.18 0.42 0.23 0.00 0.00 176.35 177.41 1lkj s THR 5 N 0.52 2.06 0.29 5.49 -4.23 -1.26 -4.79 115.64 113.71 1lkj s THR 5 Ca 0.65 -0.25 -0.02 0.00 -1.18 0.00 0.00 61.69 60.89 1lkj s THR 5 Cb -0.44 -2.80 0.20 0.00 1.34 0.00 0.00 72.50 70.80 1lkj s THR 5 CO 0.38 0.00 1.89 -0.33 -0.54 0.00 0.00 174.62 176.03 1lkj h GLU 6 N -1.16 0.94 -0.45 3.99 4.39 -1.98 -0.69 114.58 119.63 1lkj h GLU 6 Ca -0.41 -0.13 -0.06 0.00 0.34 0.00 0.00 59.36 59.11 1lkj h GLU 6 Cb 1.25 -0.18 -0.02 0.00 -0.10 0.00 0.00 28.75 29.71 1lkj h GLU 6 CO 0.39 0.73 0.06 0.93 -1.16 0.00 0.00 179.01 179.97 1lkj h GLU 7 N 0.94 0.75 -0.26 2.33 5.08 -1.99 -0.14 114.58 121.29 1lkj h GLU 7 Ca 0.23 -0.21 -0.06 0.00 -1.00 0.00 0.00 59.36 58.32 1lkj h GLU 7 Cb 0.10 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.26 1lkj h GLU 7 CO -0.03 0.78 -0.07 1.96 -1.00 0.00 0.00 179.01 180.64 1lkj h GLN 8 N 0.61 0.52 0.00 2.33 1.08 -1.83 -2.45 115.11 115.36 1lkj h GLN 8 Ca 0.13 -0.20 -0.05 0.00 -1.45 0.00 0.00 58.65 57.08 1lkj h GLN 8 Cb 0.40 -0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 27.79 1lkj h GLN 8 CO 0.01 0.73 -0.24 0.82 -0.95 0.00 0.00 178.83 179.21 1lkj h ILE 9 N 0.26 1.02 -0.21 2.54 2.04 -1.05 -2.53 117.51 119.58 1lkj h ILE 9 Ca 0.07 -0.86 -0.17 0.00 1.00 0.00 0.00 64.86 64.89 1lkj h ILE 9 Cb 0.55 1.49 -0.00 0.00 -0.74 0.00 0.00 36.82 38.11 1lkj h ILE 9 CO 0.03 0.24 -0.55 0.00 0.00 0.00 0.00 178.15 177.86 1lkj h ALA 10 N 1.76 0.64 -0.13 1.87 0.00 -0.77 -2.27 119.26 120.36 1lkj h ALA 10 Ca -0.00 -0.51 -0.03 0.00 0.00 0.00 0.00 54.91 54.37 1lkj h ALA 10 Cb 0.47 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.17 1lkj h ALA 10 CO 0.03 0.69 -0.01 1.49 0.00 0.00 0.00 179.25 181.44 1lkj h GLU 11 N 0.48 0.25 -0.82 0.00 4.81 -1.03 -2.56 114.58 115.71 1lkj h GLU 11 Ca 0.01 -0.09 -0.02 0.00 -0.13 0.00 0.00 59.36 59.13 1lkj h GLU 11 Cb 1.11 -0.02 -0.04 0.00 0.63 0.00 0.00 28.75 30.43 1lkj h GLU 11 CO 0.11 0.51 0.42 0.74 -0.73 0.00 0.00 179.01 180.06 1lkj h PHE 12 N -0.04 1.14 -0.95 0.92 0.04 -1.51 -2.38 116.94 114.16 1lkj h PHE 12 Ca 0.04 -0.04 0.01 0.00 2.80 0.00 0.00 57.97 60.78 1lkj h PHE 12 Cb 0.41 -0.36 -0.05 0.00 2.20 0.00 0.00 35.95 38.15 1lkj h PHE 12 CO 0.04 0.80 0.61 -0.22 -0.60 0.00 0.00 178.31 178.95 1lkj h LYS 13 N 1.15 1.26 0.33 1.51 3.64 -1.30 0.27 116.57 123.43 1lkj h LYS 13 Ca 0.29 -0.09 -0.02 0.00 -1.27 0.00 0.00 60.65 59.56 1lkj h LYS 13 Cb 0.06 -0.28 0.00 0.00 -0.41 0.00 0.00 32.23 31.61 1lkj h LYS 13 CO -0.04 0.85 -0.16 0.93 -2.27 0.00 0.00 179.45 178.76 1lkj h GLU 14 N 1.29 -0.43 -0.03 1.90 4.39 -1.01 0.31 114.58 121.00 1lkj h GLU 14 Ca 0.35 0.03 -0.07 0.00 0.34 0.00 0.00 59.36 60.01 1lkj h GLU 14 Cb -0.12 0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 28.61 1lkj h GLU 14 CO -0.07 -0.22 -0.30 0.00 -1.16 0.00 0.00 179.01 177.26 1lkj h ALA 15 N 0.09 1.45 -0.10 3.43 0.00 -1.29 -2.31 119.26 120.53 1lkj h ALA 15 Ca -0.05 -0.29 -0.24 0.00 0.00 0.00 0.00 54.91 54.34 1lkj h ALA 15 Cb 0.41 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.15 1lkj h ALA 15 CO 0.07 0.41 -0.86 0.35 0.00 0.00 0.00 179.25 179.22 1lkj h PHE 16 N 0.05 1.03 0.00 0.00 3.04 -0.18 -3.15 116.94 117.73 1lkj h PHE 16 Ca 0.01 -0.49 -0.07 0.00 3.98 0.00 0.00 57.97 61.39 1lkj h PHE 16 Cb 0.56 -0.15 -0.01 0.00 2.56 0.00 0.00 35.95 38.91 1lkj h PHE 16 CO 0.00 1.32 -0.34 0.00 -2.02 0.00 0.00 178.31 177.28 1lkj h ALA 17 N 0.53 1.24 -0.76 2.41 0.00 -0.17 -2.62 119.26 119.90 1lkj h ALA 17 Ca -0.08 -0.31 -0.05 0.00 0.00 0.00 0.00 54.91 54.47 1lkj h ALA 17 Cb 1.50 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 19.20 1lkj h ALA 17 CO 0.17 0.42 0.26 -0.07 0.00 0.00 0.00 179.25 180.04 1lkj h LEU 18 N 0.00 1.07 -3.72 0.00 3.38 -1.38 -2.58 115.31 112.09 1lkj h LEU 18 Ca -0.00 -0.19 -0.25 0.00 0.09 0.00 0.00 57.88 57.53 1lkj h LEU 18 Cb 0.69 -0.28 -0.15 0.00 0.09 0.00 0.00 40.66 41.01 1lkj h LEU 18 CO 0.04 0.98 0.29 0.49 0.09 0.00 0.00 178.44 180.33 1lkj n PHE 19 N -4.26 2.34 -3.58 1.13 3.72 -1.10 -4.72 117.46 110.99 1lkj n PHE 19 Ca 0.06 -1.33 -0.28 0.00 -0.05 0.00 0.00 57.45 55.85 1lkj n PHE 19 Cb 0.21 -0.69 -0.11 0.00 -0.94 0.00 0.00 39.48 37.95 1lkj n PHE 19 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 1lkj s ASP 20 N -1.29 2.80 0.00 4.37 2.15 -0.97 -4.69 116.67 119.03 1lkj s ASP 20 Ca 0.54 -3.13 0.00 0.00 0.43 0.00 0.00 52.55 50.39 1lkj s ASP 20 Cb 0.44 -0.84 0.00 0.00 -0.30 0.00 0.00 42.92 42.22 1lkj s ASP 20 CO 0.12 -0.17 0.06 0.29 -0.17 0.00 0.00 175.17 175.29 1lkj n LYS 21 N 2.83 6.08 -0.82 4.34 4.76 -1.26 -4.69 118.16 129.40 1lkj n LYS 21 Ca 0.22 -0.06 0.05 0.00 -2.87 0.00 0.00 58.31 55.66 1lkj n LYS 21 Cb 0.41 -0.56 0.13 0.00 -1.84 0.00 0.00 35.03 33.17 1lkj n LYS 21 CO 0.00 0.00 0.00 -0.40 -1.37 0.00 0.00 177.40 175.63 1lkj n ASP 22 N -0.89 1.43 -0.92 4.39 5.75 -1.26 -4.74 116.55 120.32 1lkj n ASP 22 Ca 0.00 -3.06 -0.01 0.00 -0.01 0.00 0.00 54.79 51.70 1lkj n ASP 22 Cb 0.00 -0.42 -0.02 0.00 -1.03 0.00 0.00 41.12 39.65 1lkj n ASP 22 CO 0.00 0.00 0.00 0.59 -0.11 0.00 0.00 177.20 177.68 1lkj n ASN 23 N -0.56 -0.07 0.00 -1.12 3.02 -1.26 -5.07 115.26 110.21 1lkj n ASN 23 Ca 0.13 -1.76 0.00 0.00 -0.03 0.00 0.00 54.58 52.92 1lkj n ASN 23 Cb 0.83 -0.02 0.00 0.00 -0.61 0.00 0.00 39.78 39.99 1lkj n ASN 23 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 1lkj n ASN 24 N 0.13 0.00 -2.80 6.41 4.13 -1.26 -2.03 115.26 119.83 1lkj n ASN 24 Ca -0.08 0.00 -0.20 0.00 1.68 0.00 0.00 54.58 55.98 1lkj n ASN 24 Cb 0.77 0.00 -0.01 0.00 -1.54 0.00 0.00 39.78 39.00 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 0.00 4.24 3.52 7.41 0.00 -1.26 -4.87 105.19 114.23 1lkj n GLY 25 Ca 0.00 -2.16 -0.15 0.00 0.00 0.00 0.00 46.02 43.71 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 -3.17 -0.64 0.23 1.61 0.01 -0.86 -3.31 113.70 107.57 1lkj s SER 26 Ca 0.41 1.10 0.11 0.00 1.31 0.00 0.00 55.95 58.89 1lkj s SER 26 Cb 0.37 1.09 -0.05 0.00 0.21 0.00 0.00 66.02 67.65 1lkj s SER 26 CO -0.09 -0.31 -0.21 0.27 0.41 0.00 0.00 173.24 173.30 1lkj s ILE 27 N -0.07 2.36 0.54 1.44 -4.36 0.05 -4.43 121.20 116.74 1lkj s ILE 27 Ca -0.03 -2.21 -0.09 0.00 -0.26 0.00 0.00 60.65 58.05 1lkj s ILE 27 Cb -0.04 -2.19 -0.04 0.00 1.25 0.00 0.00 42.46 41.44 1lkj s ILE 27 CO 0.03 -0.28 0.92 -0.55 0.24 0.00 0.00 174.94 175.30 1lkj s SER 28 N -3.10 6.30 0.54 4.36 0.15 -1.26 -0.52 113.70 120.18 1lkj s SER 28 Ca 0.25 1.24 0.23 0.00 0.70 0.00 0.00 55.95 58.36 1lkj s SER 28 Cb -0.06 -2.38 1.50 0.00 -1.71 0.00 0.00 66.02 63.36 1lkj s SER 28 CO 0.12 -0.70 2.17 0.28 1.20 0.00 0.00 173.24 176.31 1lkj h SER 29 N 0.11 0.00 0.14 5.45 0.02 -1.96 -1.14 113.55 116.18 1lkj h SER 29 Ca -0.46 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.46 1lkj h SER 29 Cb 1.19 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.73 1lkj h SER 29 CO 0.62 0.03 -0.16 0.77 -1.14 0.00 0.00 176.83 176.95 1lkj h SER 30 N 0.00 0.05 0.44 3.07 4.64 -1.94 -2.31 113.55 117.49 1lkj h SER 30 Ca -0.00 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 1lkj h SER 30 Cb 0.07 -0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.14 1lkj h SER 30 CO 0.00 0.21 -1.04 -0.62 -0.87 0.00 0.00 176.83 174.51 1lkj n GLU 31 N -4.33 0.30 0.15 4.77 1.02 -0.48 -4.35 120.64 117.73 1lkj n GLU 31 Ca -0.02 -0.00 -0.15 0.00 -0.02 0.00 0.00 57.16 56.97 1lkj n GLU 31 Cb 0.24 -1.60 -0.08 0.00 -0.02 0.00 0.00 31.44 29.98 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 -1.25 -1.41 -4.62 5.85 -0.85 0.22 115.31 113.25 1lkj h LEU 32 Ca 0.00 0.13 0.05 0.00 0.84 0.00 0.00 57.88 58.90 1lkj h LEU 32 Cb 0.74 0.46 -0.04 0.00 0.37 0.00 0.00 40.66 42.19 1lkj h LEU 32 CO 0.00 -0.52 0.45 0.00 -0.34 0.00 0.00 178.44 178.03 1lkj h ALA 33 N -0.30 1.70 -0.32 1.25 0.00 -1.77 -1.22 119.26 118.61 1lkj h ALA 33 Ca 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 54.91 54.78 1lkj h ALA 33 Cb 0.71 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1lkj h ALA 33 CO -0.20 0.20 -0.24 1.15 0.00 0.00 0.00 179.25 180.16 1lkj h THR 34 N 0.73 1.27 -0.44 0.00 2.02 -1.48 -2.49 112.91 112.52 1lkj h THR 34 Ca 0.29 -1.31 -0.02 0.00 0.77 0.00 0.00 66.41 66.14 1lkj h THR 34 Cb 0.20 1.29 -0.02 0.00 -1.74 0.00 0.00 68.15 67.88 1lkj h THR 34 CO -0.09 0.43 0.21 0.58 0.37 0.00 0.00 175.52 177.02 1lkj h VAL 35 N 0.55 1.18 -0.37 3.16 2.07 0.63 -2.34 116.25 121.12 1lkj h VAL 35 Ca 0.08 -0.50 -0.05 0.00 0.82 0.00 0.00 66.70 67.05 1lkj h VAL 35 Cb 0.70 0.70 -0.02 0.00 -1.52 0.00 0.00 31.29 31.16 1lkj h VAL 35 CO 0.05 0.19 0.02 0.24 0.02 0.00 0.00 177.57 178.09 1lkj h MET 36 N 0.57 0.58 -0.88 1.57 2.86 -1.34 -1.22 114.93 117.07 1lkj h MET 36 Ca 0.15 -0.13 -0.01 0.00 -2.06 0.00 0.00 59.70 57.65 1lkj h MET 36 Cb 0.11 -0.08 -0.04 0.00 0.06 0.00 0.00 31.60 31.65 1lkj h MET 36 CO -0.02 0.59 0.50 0.00 1.06 0.00 0.00 176.91 179.04 1lkj h ARG 37 N 0.56 1.21 0.00 1.72 3.08 -0.97 -0.69 114.38 119.28 1lkj h ARG 37 Ca 0.12 -0.13 -0.21 0.00 0.07 0.00 0.00 59.98 59.83 1lkj h ARG 37 Cb 0.33 -0.24 -0.01 0.00 0.08 0.00 0.00 29.97 30.13 1lkj h ARG 37 CO 0.01 0.87 -0.90 0.77 -1.07 0.00 0.00 179.97 179.65 1lkj h SER 38 N 1.22 0.35 0.16 7.04 0.02 -1.04 -3.09 113.55 118.21 1lkj h SER 38 Ca 0.31 -0.28 -0.01 0.00 -0.84 0.00 0.00 61.79 60.97 1lkj h SER 38 Cb -0.00 -0.11 -0.00 0.00 0.14 0.00 0.00 62.40 62.43 1lkj h SER 38 CO -0.05 1.08 -0.03 -0.07 -1.14 0.00 0.00 176.83 176.62 1lkj h LEU 39 N 0.15 0.00 0.00 5.07 3.38 -0.79 -3.44 115.31 119.68 1lkj h LEU 39 Ca -0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.91 1lkj h LEU 39 Cb 1.53 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.28 1lkj h LEU 39 CO 0.14 0.03 0.00 0.61 0.09 0.00 0.00 178.44 179.32 1lkj n GLY 40 N -1.00 1.17 3.58 0.83 0.00 -0.99 -5.09 105.19 103.68 1lkj n GLY 40 Ca -0.02 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.72 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 2.07 -0.41 0.99 1.43 -0.30 -5.01 118.68 117.44 1lkj s LEU 41 Ca 0.00 -1.67 0.03 0.00 -1.03 0.00 0.00 54.13 51.46 1lkj s LEU 41 Cb 0.00 -0.26 0.27 0.00 0.03 0.00 0.00 46.19 46.24 1lkj s LEU 41 CO 0.00 -0.91 1.10 -0.24 0.23 0.00 0.00 176.35 176.53 1lkj n SER 42 N -1.30 -2.11 -4.75 2.29 2.88 -1.26 -4.25 113.62 105.12 1lkj n SER 42 Ca -0.09 -2.72 -0.41 0.00 -1.33 0.00 0.00 58.87 54.33 1lkj n SER 42 Cb 0.65 1.42 -0.04 0.00 -0.75 0.00 0.00 64.21 65.49 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 0.37 4.62 1.26 -1.46 0.04 -1.26 -5.03 135.00 133.54 1lkj s PRO 43 Ca 0.27 1.74 -0.17 0.00 0.04 0.00 0.00 61.00 62.89 1lkj s PRO 43 Cb 0.24 -3.25 0.31 0.00 0.04 0.00 0.00 34.50 31.85 1lkj s PRO 43 CO -0.16 0.13 1.00 0.45 0.04 0.00 0.00 177.00 178.46 1lkj s SER 44 N -0.40 0.25 0.54 6.66 0.15 -1.26 -4.63 113.70 115.01 1lkj s SER 44 Ca 0.48 1.19 0.21 0.00 0.70 0.00 0.00 55.95 58.52 1lkj s SER 44 Cb -0.30 -1.80 1.43 0.00 -1.71 0.00 0.00 66.02 63.64 1lkj s SER 44 CO 0.37 -4.61 2.15 -0.08 1.20 0.00 0.00 173.24 172.27 1lkj h GLU 45 N -2.90 0.00 -0.32 5.44 4.81 -2.00 -1.82 114.58 117.80 1lkj h GLU 45 Ca -0.54 0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 58.59 1lkj h GLU 45 Cb 1.34 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.71 1lkj h GLU 45 CO 0.42 0.00 -0.16 0.00 -0.73 0.00 0.00 179.01 178.55 1lkj h ALA 46 N 1.95 0.45 -0.56 2.92 0.00 -2.00 -2.29 119.26 119.72 1lkj h ALA 46 Ca 0.04 -0.34 -0.06 0.00 0.00 0.00 0.00 54.91 54.55 1lkj h ALA 46 Cb 0.17 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 1lkj h ALA 46 CO -0.00 0.35 0.12 0.93 0.00 0.00 0.00 179.25 180.65 1lkj h GLU 47 N 0.43 0.91 -0.87 0.00 4.39 -1.65 -2.57 114.58 115.21 1lkj h GLU 47 Ca 0.07 -0.23 -0.01 0.00 0.34 0.00 0.00 59.36 59.54 1lkj h GLU 47 Cb 0.69 -0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 29.18 1lkj h GLU 47 CO 0.05 0.86 0.52 0.28 -1.16 0.00 0.00 179.01 179.56 1lkj h VAL 48 N 0.81 1.24 -0.79 3.13 2.07 -1.37 -2.17 116.25 119.16 1lkj h VAL 48 Ca 0.17 -0.53 -0.03 0.00 0.82 0.00 0.00 66.70 67.13 1lkj h VAL 48 Cb 0.37 0.01 -0.04 0.00 -1.52 0.00 0.00 31.29 30.12 1lkj h VAL 48 CO 0.01 0.26 0.37 -1.13 0.02 0.00 0.00 177.57 177.09 1lkj h ASN 49 N 1.20 1.04 -0.28 0.57 -1.24 -1.10 -1.59 115.58 114.19 1lkj h ASN 49 Ca 0.31 -0.14 -0.00 0.00 0.71 0.00 0.00 56.30 57.18 1lkj h ASN 49 Cb -0.04 -0.27 -0.01 0.00 0.73 0.00 0.00 38.32 38.72 1lkj h ASN 49 CO -0.06 0.89 0.16 0.44 -1.29 0.00 0.00 177.43 177.57 1lkj h ASP 50 N 1.12 0.34 -0.34 1.15 3.32 -1.02 0.16 116.42 121.15 1lkj h ASP 50 Ca 0.27 -0.07 -0.00 0.00 0.02 0.00 0.00 57.03 57.25 1lkj h ASP 50 Cb 0.13 -0.09 -0.02 0.00 0.22 0.00 0.00 39.33 39.58 1lkj h ASP 50 CO -0.03 0.31 0.21 -0.07 -1.72 0.00 0.00 179.24 177.93 1lkj h LEU 51 N 0.35 0.40 -1.48 1.55 3.38 -1.18 -1.83 115.31 116.51 1lkj h LEU 51 Ca 0.10 -0.05 -0.06 0.00 0.09 0.00 0.00 57.88 57.97 1lkj h LEU 51 Cb 0.03 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.67 1lkj h LEU 51 CO -0.02 0.33 -0.27 0.24 0.09 0.00 0.00 178.44 178.82 1lkj h MET 52 N 0.44 0.00 -0.50 1.13 2.86 -1.05 -2.36 114.93 115.44 1lkj h MET 52 Ca 0.12 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.68 1lkj h MET 52 Cb 0.00 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.64 1lkj h MET 52 CO -0.02 0.27 -0.01 -0.97 1.06 0.00 0.00 176.91 177.23 1lkj h ASN 53 N 0.00 0.82 0.03 1.22 -1.24 0.15 0.89 115.58 117.44 1lkj h ASN 53 Ca -0.00 -0.21 -0.22 0.00 0.71 0.00 0.00 56.30 56.57 1lkj h ASN 53 Cb 0.51 -0.22 0.01 0.00 0.73 0.00 0.00 38.32 39.35 1lkj h ASN 53 CO 0.03 0.89 -0.83 -0.08 -1.29 0.00 0.00 177.43 176.15 1lkj h GLU 54 N 0.78 0.64 0.00 6.67 4.57 -1.00 -3.38 114.58 122.87 1lkj h GLU 54 Ca 0.15 -0.57 0.00 0.00 -1.18 0.00 0.00 59.36 57.76 1lkj h GLU 54 Cb 0.49 0.13 0.00 0.00 -0.16 0.00 0.00 28.75 29.21 1lkj h GLU 54 CO 0.02 1.18 -0.07 0.82 -1.18 0.00 0.00 179.01 179.79 1lkj h ILE 55 N 0.42 0.00 -1.06 2.32 2.04 -1.23 -3.42 117.51 116.58 1lkj h ILE 55 Ca -0.06 -0.62 -0.28 0.00 1.00 0.00 0.00 64.86 64.89 1lkj h ILE 55 Cb 1.45 0.00 -0.02 0.00 -0.74 0.00 0.00 36.82 37.52 1lkj h ILE 55 CO 0.16 0.00 0.85 -0.62 0.00 0.00 0.00 178.15 178.54 1lkj s ASP 56 N -4.65 4.61 -0.04 1.72 -1.08 0.31 -4.80 116.67 112.74 1lkj s ASP 56 Ca -0.02 0.16 -0.19 0.00 -0.52 0.00 0.00 52.55 51.97 1lkj s ASP 56 Cb 0.00 -2.54 -0.13 0.00 -1.46 0.00 0.00 42.92 38.79 1lkj s ASP 56 CO 0.03 -3.06 0.83 0.58 0.52 0.00 0.00 175.17 174.06 1lkj h VAL 57 N 7.42 0.58 0.00 1.11 2.07 -1.81 -3.42 116.25 122.19 1lkj h VAL 57 Ca -0.08 -0.92 -0.06 0.00 0.82 0.00 0.00 66.70 66.45 1lkj h VAL 57 Cb 1.10 0.95 -0.01 0.00 -1.52 0.00 0.00 31.29 31.81 1lkj h VAL 57 CO 1.14 0.14 -1.24 -0.67 0.02 0.00 0.00 177.57 176.96 1lkj n ASP 58 N -5.00 4.00 0.00 0.57 2.03 -1.26 -5.02 116.55 111.86 1lkj n ASP 58 Ca -0.08 -0.01 0.00 0.00 0.52 0.00 0.00 54.79 55.23 1lkj n ASP 58 Cb 0.25 0.38 0.00 0.00 -0.72 0.00 0.00 41.12 41.03 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 2.95 0.52 3.32 0.27 0.00 -1.26 -5.11 105.19 105.87 1lkj n GLY 59 Ca -0.06 -0.01 -0.37 0.00 0.00 0.00 0.00 46.02 45.58 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 0.00 4.93 -0.30 1.61 0.01 -1.26 -5.01 114.94 114.92 1lkj s ASN 60 Ca 0.00 -0.71 -0.12 0.00 -0.71 0.00 0.00 52.86 51.32 1lkj s ASN 60 Cb 0.00 -1.83 0.16 0.00 0.41 0.00 0.00 41.25 39.99 1lkj s ASN 60 CO 0.00 -0.17 0.88 -2.28 -1.51 0.00 0.00 177.10 174.02 1lkj s HIS 61 N 1.47 -0.92 0.13 2.20 2.46 -1.26 -4.75 115.29 114.61 1lkj s HIS 61 Ca 0.02 1.37 -0.05 0.00 0.47 0.00 0.00 55.06 56.87 1lkj s HIS 61 Cb -0.17 0.47 -0.05 0.00 -0.13 0.00 0.00 32.58 32.69 1lkj s HIS 61 CO 0.01 -0.48 0.36 -0.65 -2.47 0.00 0.00 174.74 171.51 1lkj s GLN 62 N 2.69 3.61 -0.25 2.88 -1.52 -1.26 -4.21 119.66 121.60 1lkj s GLN 62 Ca 0.01 -0.10 -0.08 0.00 -1.95 0.00 0.00 55.36 53.23 1lkj s GLN 62 Cb -0.09 -2.88 -0.04 0.00 -0.22 0.00 0.00 33.01 29.78 1lkj s GLN 62 CO -0.17 0.49 0.10 0.42 -0.25 0.00 0.00 175.29 175.88 1lkj s ILE 63 N -1.62 4.67 0.45 1.08 1.01 0.33 -4.94 121.20 122.17 1lkj s ILE 63 Ca 0.40 -0.05 -0.04 0.00 0.00 0.00 0.00 60.65 60.96 1lkj s ILE 63 Cb -0.12 -3.18 -0.03 0.00 0.01 0.00 0.00 42.46 39.13 1lkj s ILE 63 CO 0.24 0.34 0.72 -1.61 0.00 0.00 0.00 174.94 174.63 1lkj s GLU 64 N 1.43 3.50 0.51 2.79 8.01 -1.26 -0.77 118.70 132.91 1lkj s GLU 64 Ca 0.06 0.04 0.21 0.00 0.01 0.00 0.00 54.97 55.29 1lkj s GLU 64 Cb -0.15 -2.45 1.31 0.00 -4.31 0.00 0.00 34.13 28.53 1lkj s GLU 64 CO 0.05 -0.13 2.04 0.35 0.01 0.00 0.00 175.26 177.58 1lkj h PHE 65 N 0.36 0.06 0.77 1.61 3.57 -1.96 0.02 116.94 121.37 1lkj h PHE 65 Ca -0.48 0.00 -0.04 0.00 3.53 0.00 0.00 57.97 60.99 1lkj h PHE 65 Cb 1.21 -0.02 0.01 0.00 2.79 0.00 0.00 35.95 39.94 1lkj h PHE 65 CO 0.56 0.03 -0.37 1.03 -2.23 0.00 0.00 178.31 177.33 1lkj h SER 66 N 0.05 -0.87 -0.20 0.41 0.87 -1.92 -1.17 113.55 110.72 1lkj h SER 66 Ca 0.18 0.03 -0.02 0.00 -1.23 0.00 0.00 61.79 60.75 1lkj h SER 66 Cb 0.66 0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 62.83 1lkj h SER 66 CO -0.01 -0.50 0.06 -0.33 -0.53 0.00 0.00 176.83 175.52 1lkj h GLU 67 N -1.28 0.39 -0.19 2.24 5.08 -1.87 -2.64 114.58 116.32 1lkj h GLU 67 Ca -0.11 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.19 1lkj h GLU 67 Cb 0.79 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.96 1lkj h GLU 67 CO 0.17 0.37 0.08 0.35 -1.00 0.00 0.00 179.01 178.98 1lkj h PHE 68 N 0.39 0.29 -0.77 4.33 3.57 -0.92 -0.53 116.94 123.29 1lkj h PHE 68 Ca 0.09 -0.02 0.02 0.00 3.53 0.00 0.00 57.97 61.59 1lkj h PHE 68 Cb 0.16 -0.09 -0.04 0.00 2.79 0.00 0.00 35.95 38.77 1lkj h PHE 68 CO 0.00 0.34 0.50 -0.07 -2.23 0.00 0.00 178.31 176.86 1lkj h LEU 69 N 0.15 0.86 -0.37 0.59 3.38 -0.87 -1.05 115.31 118.00 1lkj h LEU 69 Ca 0.06 -0.02 -0.05 0.00 0.09 0.00 0.00 57.88 57.97 1lkj h LEU 69 Cb 0.18 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.71 1lkj h LEU 69 CO -0.01 0.61 0.03 0.00 0.09 0.00 0.00 178.44 179.17 1lkj h ALA 70 N 1.30 0.49 -0.25 1.53 0.00 -1.28 -1.98 119.26 119.07 1lkj h ALA 70 Ca 0.29 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.95 1lkj h ALA 70 Cb -0.07 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 1lkj h ALA 70 CO -0.08 0.23 0.05 -0.07 0.00 0.00 0.00 179.25 179.38 1lkj h LEU 71 N 0.46 0.32 -0.42 0.00 3.38 -0.70 -2.18 115.31 116.17 1lkj h LEU 71 Ca 0.11 -0.04 -0.18 0.00 0.09 0.00 0.00 57.88 57.86 1lkj h LEU 71 Cb 0.41 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 41.07 1lkj h LEU 71 CO 0.01 0.34 -0.67 0.24 0.09 0.00 0.00 178.44 178.45 1lkj h MET 72 N 0.35 0.50 -0.39 1.13 2.86 -0.89 -2.49 114.93 116.00 1lkj h MET 72 Ca 0.09 -0.37 -0.07 0.00 -2.06 0.00 0.00 59.70 57.28 1lkj h MET 72 Cb 0.16 0.07 -0.02 0.00 0.06 0.00 0.00 31.60 31.87 1lkj h MET 72 CO -0.00 0.99 -0.06 0.66 1.06 0.00 0.00 176.91 179.56 1lkj h SER 73 N 0.35 0.64 0.00 1.22 4.64 -0.75 0.28 113.55 119.94 1lkj h SER 73 Ca -0.02 -0.16 -0.22 0.00 -0.47 0.00 0.00 61.79 60.92 1lkj h SER 73 Cb 1.24 -0.17 0.01 0.00 -0.31 0.00 0.00 62.40 63.17 1lkj h SER 73 CO 0.12 0.75 -0.80 0.08 -0.87 0.00 0.00 176.83 176.11 1lkj h ARG 74 N 0.61 0.66 0.00 4.77 0.11 -1.40 -3.10 114.38 116.03 1lkj h ARG 74 Ca 0.12 -0.56 -0.22 0.00 0.10 0.00 0.00 59.98 59.42 1lkj h ARG 74 Cb 0.48 0.12 -0.00 0.00 1.11 0.00 0.00 29.97 31.68 1lkj h ARG 74 CO 0.03 1.18 -0.93 1.96 0.10 0.00 0.00 179.97 182.30 1lkj h GLN 75 N 0.44 0.34 0.00 0.08 1.08 -1.23 -3.13 115.11 112.69 1lkj h GLN 75 Ca -0.06 -0.37 -0.02 0.00 -1.45 0.00 0.00 58.65 56.76 1lkj h GLN 75 Cb 1.42 0.11 -0.00 0.00 -0.05 0.00 0.00 27.48 28.95 1lkj h GLN 75 CO 0.16 1.06 -0.08 -0.07 -0.95 0.00 0.00 178.83 178.95 1lkj h LEU 76 N 0.19 0.00-10.19 1.46 3.38 -0.46 -3.42 115.31 106.27 1lkj h LEU 76 Ca -0.07 0.00 -0.49 0.00 0.09 0.00 0.00 57.88 57.41 1lkj h LEU 76 Cb 1.57 0.00 0.06 0.00 0.09 0.00 0.00 40.66 42.37 1lkj h LEU 76 CO 0.16 0.08 0.38 -0.75 0.09 0.00 0.00 178.44 178.39 1lkj s LYS 77 N -4.57 3.38 -0.29 1.13 2.47 -1.17 -5.05 119.74 115.63 1lkj s LYS 77 Ca -0.04 1.20 0.04 0.00 -1.56 0.00 0.00 55.97 55.61 1lkj s LYS 77 Cb 0.15 -2.04 0.18 0.00 -1.46 0.00 0.00 37.83 34.66 1lkj s LYS 77 CO 0.61 -0.76 0.49 0.45 0.16 0.00 0.00 175.35 176.29 1lkj s SER 78 N -2.76 -0.49 -0.46 1.43 0.15 -1.26 -5.02 113.70 105.29 1lkj s SER 78 Ca 0.64 -0.16 0.07 0.00 0.70 0.00 0.00 55.95 57.20 1lkj s SER 78 Cb -0.16 1.51 0.40 0.00 -1.71 0.00 0.00 66.02 66.06 1lkj s SER 78 CO 0.36 -0.33 1.03 0.59 1.20 0.00 0.00 173.24 176.09 1lkj n ASN 79 N 5.36 4.08 -2.69 5.45 4.13 -1.26 -4.77 115.26 125.57 1lkj n ASN 79 Ca 0.03 -3.56 -0.04 0.00 1.68 0.00 0.00 54.58 52.69 1lkj n ASN 79 Cb 0.51 -0.50 0.12 0.00 -1.54 0.00 0.00 39.78 38.37 1lkj n ASN 79 CO 0.00 0.00 0.00 -0.67 0.28 0.00 0.00 177.26 176.87 1lkj n ASP 80 N -0.33 -1.42 0.19 6.41 -0.08 -1.26 -4.94 116.55 115.11 1lkj n ASP 80 Ca 0.33 -2.31 0.08 0.00 -1.51 0.00 0.00 54.79 51.38 1lkj n ASP 80 Cb 0.61 0.73 0.19 0.00 2.34 0.00 0.00 41.12 44.98 1lkj n ASP 80 CO 0.00 0.00 0.00 0.28 0.12 0.00 0.00 177.20 177.60 1lkj h SER 81 N 1.48 0.00 0.30 1.67 0.02 -1.98 -3.32 113.55 111.72 1lkj h SER 81 Ca -0.37 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.58 1lkj h SER 81 Cb 1.30 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.83 1lkj h SER 81 CO -0.11 0.23 -0.20 -0.08 -1.14 0.00 0.00 176.83 175.52 1lkj h GLU 82 N 0.00 -0.47 -0.99 3.45 4.81 -1.94 -0.95 114.58 118.49 1lkj h GLU 82 Ca -0.00 0.03 0.10 0.00 -0.13 0.00 0.00 59.36 59.36 1lkj h GLU 82 Cb 1.08 0.11 -0.08 0.00 0.63 0.00 0.00 28.75 30.49 1lkj h GLU 82 CO 0.03 -0.32 0.63 1.96 -0.73 0.00 0.00 179.01 180.58 1lkj h GLN 83 N -0.49 1.02 -0.41 1.92 1.08 -1.99 -1.05 115.11 115.19 1lkj h GLN 83 Ca -0.02 -0.06 -0.03 0.00 -1.45 0.00 0.00 58.65 57.08 1lkj h GLN 83 Cb 0.42 -0.23 -0.02 0.00 -0.05 0.00 0.00 27.48 27.60 1lkj h GLN 83 CO 0.01 0.67 0.12 0.93 -0.95 0.00 0.00 178.83 179.62 1lkj h GLU 84 N 1.05 0.65 -0.69 1.46 4.39 -1.57 -2.30 114.58 117.57 1lkj h GLU 84 Ca 0.47 -0.14 -0.04 0.00 0.34 0.00 0.00 59.36 59.99 1lkj h GLU 84 Cb 0.36 -0.09 -0.03 0.00 -0.10 0.00 0.00 28.75 28.89 1lkj h GLU 84 CO -0.23 0.65 0.29 -0.07 -1.16 0.00 0.00 179.01 178.49 1lkj h LEU 85 N 0.53 0.94 -1.51 1.33 3.38 -0.34 -2.33 115.31 117.31 1lkj h LEU 85 Ca 0.13 -0.16 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 1lkj h LEU 85 Cb 0.27 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 1lkj h LEU 85 CO -0.00 0.84 0.04 -0.07 0.09 0.00 0.00 178.44 179.34 1lkj h LEU 86 N 0.98 0.33 -0.15 1.67 3.38 -1.03 -1.60 115.31 118.88 1lkj h LEU 86 Ca 0.23 -0.04 -0.04 0.00 0.09 0.00 0.00 57.88 58.13 1lkj h LEU 86 Cb 0.19 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 40.85 1lkj h LEU 86 CO -0.02 0.35 -0.05 -0.33 0.09 0.00 0.00 178.44 178.48 1lkj h GLU 87 N 0.36 0.30 -0.38 1.13 5.08 -0.88 -1.48 114.58 118.71 1lkj h GLU 87 Ca 0.09 -0.12 -0.04 0.00 -1.00 0.00 0.00 59.36 58.29 1lkj h GLU 87 Cb 0.17 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.40 1lkj h GLU 87 CO -0.00 0.60 0.10 0.00 -1.00 0.00 0.00 179.01 178.71 1lkj h ALA 88 N 0.69 0.50 -0.46 3.43 0.00 -1.20 -2.61 119.26 119.61 1lkj h ALA 88 Ca 0.04 -0.18 -0.03 0.00 0.00 0.00 0.00 54.91 54.73 1lkj h ALA 88 Cb 0.50 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 1lkj h ALA 88 CO 0.02 0.17 0.16 0.74 0.00 0.00 0.00 179.25 180.33 1lkj h PHE 89 N 0.47 0.67 -0.44 0.00 0.04 -1.30 -2.59 116.94 113.79 1lkj h PHE 89 Ca 0.12 -0.04 -0.03 0.00 2.80 0.00 0.00 57.97 60.82 1lkj h PHE 89 Cb 0.30 -0.21 -0.02 0.00 2.20 0.00 0.00 35.95 38.22 1lkj h PHE 89 CO 0.02 0.55 0.16 -0.22 -0.60 0.00 0.00 178.31 178.22 1lkj h LYS 90 N 0.66 0.67 -0.79 1.51 3.64 -0.97 -0.64 116.57 120.65 1lkj h LYS 90 Ca 0.16 -0.13 -0.02 0.00 -1.27 0.00 0.00 60.65 59.38 1lkj h LYS 90 Cb 0.18 -0.10 -0.04 0.00 -0.41 0.00 0.00 32.23 31.86 1lkj h LYS 90 CO -0.01 0.63 0.41 0.28 -2.27 0.00 0.00 179.45 178.49 1lkj h VAL 91 N 0.57 1.24 0.00 2.00 2.07 -1.12 -2.06 116.25 118.95 1lkj h VAL 91 Ca 0.15 -0.63 -0.09 0.00 0.82 0.00 0.00 66.70 66.94 1lkj h VAL 91 Cb 0.22 0.20 -0.01 0.00 -1.52 0.00 0.00 31.29 30.18 1lkj h VAL 91 CO -0.01 0.28 -0.45 -0.26 0.02 0.00 0.00 177.57 177.15 1lkj h PHE 92 N 1.11 0.00 -3.19 1.57 -1.00 -1.17 -3.44 116.94 110.82 1lkj h PHE 92 Ca 0.28 0.00 -0.53 0.00 2.81 0.00 0.00 57.97 60.53 1lkj h PHE 92 Cb 0.07 0.00 0.07 0.00 3.61 0.00 0.00 35.95 39.70 1lkj h PHE 92 CO 0.01 0.45 0.90 0.34 -1.61 0.00 0.00 178.31 178.40 1lkj s ASP 93 N -6.50 6.41 -0.18 2.17 2.15 -0.27 -4.90 116.67 115.54 1lkj s ASP 93 Ca 0.00 2.90 0.13 0.00 0.43 0.00 0.00 52.55 56.01 1lkj s ASP 93 Cb 0.11 -2.63 -0.20 0.00 -0.30 0.00 0.00 42.92 39.90 1lkj s ASP 93 CO 0.71 -0.90 0.01 1.17 -0.17 0.00 0.00 175.17 175.99 1lkj n LYS 94 N 2.61 1.08 0.06 4.34 3.00 -1.26 -4.44 118.16 123.54 1lkj n LYS 94 Ca 0.10 0.02 -0.06 0.00 -0.00 0.00 0.00 58.31 58.37 1lkj n LYS 94 Cb 0.37 -1.44 0.12 0.00 0.00 0.00 0.00 35.03 34.08 1lkj n LYS 94 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 177.40 176.43 1lkj h ASN 95 N 0.00 0.38 0.00 3.14 -1.24 -1.91 -3.47 115.58 112.48 1lkj h ASN 95 Ca -0.47 -0.20 0.00 0.00 0.71 0.00 0.00 56.30 56.34 1lkj h ASN 95 Cb 2.00 -0.11 0.00 0.00 0.73 0.00 0.00 38.32 40.94 1lkj h ASN 95 CO 0.01 0.85 0.00 0.61 -1.29 0.00 0.00 177.43 177.61 1lkj n GLY 96 N 0.18 1.39 0.03 1.57 0.00 -1.26 -4.95 105.19 102.15 1lkj n GLY 96 Ca -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 46.02 45.98 1lkj n GLY 96 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1lkj h ASP 97 N 1.25 -0.03 0.00 1.61 3.32 -1.94 -3.49 116.42 117.14 1lkj h ASP 97 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 1lkj h ASP 97 Cb 0.00 0.01 0.00 0.00 0.22 0.00 0.00 39.33 39.56 1lkj h ASP 97 CO 0.00 0.09 0.00 0.61 -1.72 0.00 0.00 179.24 178.22 1lkj n GLY 98 N 1.59 -0.95 2.82 2.75 0.00 -1.26 -5.03 105.19 105.11 1lkj n GLY 98 Ca -0.01 0.29 -0.29 0.00 0.00 0.00 0.00 46.02 46.01 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 1.93 0.23 0.99 1.43 -1.26 -2.06 118.68 119.94 1lkj s LEU 99 Ca 0.00 -1.09 0.09 0.00 -1.03 0.00 0.00 54.13 52.10 1lkj s LEU 99 Cb 0.00 -0.88 -0.05 0.00 0.03 0.00 0.00 46.19 45.29 1lkj s LEU 99 CO 0.00 -0.29 -0.15 0.27 0.23 0.00 0.00 176.35 176.40 1lkj s ILE 100 N 1.63 1.91 0.63 -0.59 -4.36 -0.84 -4.61 121.20 114.96 1lkj s ILE 100 Ca -0.01 -2.25 -0.11 0.00 -0.26 0.00 0.00 60.65 58.01 1lkj s ILE 100 Cb -0.18 -2.12 -0.03 0.00 1.25 0.00 0.00 42.46 41.37 1lkj s ILE 100 CO -0.09 -0.54 1.04 -0.55 0.24 0.00 0.00 174.94 175.03 1lkj s SER 101 N -3.37 6.14 0.41 4.36 0.15 -1.26 -1.58 113.70 118.56 1lkj s SER 101 Ca 0.25 1.42 0.15 0.00 0.70 0.00 0.00 55.95 58.46 1lkj s SER 101 Cb -0.02 -2.44 1.02 0.00 -1.71 0.00 0.00 66.02 62.87 1lkj s SER 101 CO 0.09 -0.93 1.90 0.00 1.20 0.00 0.00 173.24 175.50 1lkj h ALA 102 N -0.36 2.08 0.24 5.45 0.00 -1.90 -1.59 119.26 123.19 1lkj h ALA 102 Ca -0.44 0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.46 1lkj h ALA 102 Cb 1.19 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.92 1lkj h ALA 102 CO 0.62 -0.31 -0.12 0.00 0.00 0.00 0.00 179.25 179.44 1lkj h ALA 103 N 1.63 -0.33 -0.01 0.00 0.00 -1.97 -0.92 119.26 117.67 1lkj h ALA 103 Ca 0.40 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 55.19 1lkj h ALA 103 Cb 0.89 0.13 -0.00 0.00 0.00 0.00 0.00 17.79 18.80 1lkj h ALA 103 CO -0.14 -0.66 -0.13 0.93 0.00 0.00 0.00 179.25 179.25 1lkj h GLU 104 N -0.38 0.01 -0.31 0.00 5.08 -1.72 -2.33 114.58 114.92 1lkj h GLU 104 Ca -0.03 -0.00 -0.12 0.00 -1.00 0.00 0.00 59.36 58.21 1lkj h GLU 104 Cb 0.29 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.54 1lkj h GLU 104 CO 0.05 0.14 -0.26 1.25 -1.00 0.00 0.00 179.01 179.19 1lkj h LEU 105 N 0.01 0.78 -0.52 1.33 5.85 -0.82 -2.50 115.31 119.44 1lkj h LEU 105 Ca 0.00 -0.45 -0.06 0.00 0.84 0.00 0.00 57.88 58.20 1lkj h LEU 105 Cb 0.24 -0.22 -0.02 0.00 0.37 0.00 0.00 40.66 41.04 1lkj h LEU 105 CO 0.02 1.07 0.08 0.11 -0.34 0.00 0.00 178.44 179.38 1lkj h LYS 106 N 0.49 0.86 -0.56 1.25 1.57 -0.73 -1.87 116.57 117.58 1lkj h LYS 106 Ca 0.06 -0.23 -0.02 0.00 -1.87 0.00 0.00 60.65 58.58 1lkj h LYS 106 Cb 0.83 -0.10 -0.03 0.00 0.08 0.00 0.00 32.23 33.01 1lkj h LYS 106 CO 0.07 0.85 0.26 1.25 -0.57 0.00 0.00 179.45 181.31 1lkj h HIS 107 N 0.74 0.78 -0.20 -1.35 2.76 -1.40 -2.22 115.15 114.26 1lkj h HIS 107 Ca 0.16 -0.02 -0.16 0.00 -2.20 0.00 0.00 60.37 58.14 1lkj h HIS 107 Cb 0.40 -0.25 -0.01 0.00 1.55 0.00 0.00 27.41 29.11 1lkj h HIS 107 CO 0.03 0.58 -0.55 0.28 -1.30 0.00 0.00 177.93 176.97 1lkj h VAL 108 N 0.79 1.32 0.00 5.26 2.07 -1.14 -2.59 116.25 121.96 1lkj h VAL 108 Ca 0.20 -1.79 -0.07 0.00 0.82 0.00 0.00 66.70 65.86 1lkj h VAL 108 Cb 0.09 1.75 -0.01 0.00 -1.52 0.00 0.00 31.29 31.60 1lkj h VAL 108 CO -0.03 0.56 -0.32 -0.07 0.02 0.00 0.00 177.57 177.73 1lkj h LEU 109 N 0.46 0.00 0.00 2.57 4.07 -0.81 -2.38 115.31 119.22 1lkj h LEU 109 Ca 0.01 0.00 -0.25 0.00 0.08 0.00 0.00 57.88 57.72 1lkj h LEU 109 Cb 1.10 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.84 1lkj h LEU 109 CO 0.11 0.32 -1.12 0.74 -1.08 0.00 0.00 178.44 177.40 1lkj h THR 110 N 0.00 1.48 -0.39 0.22 2.02 -1.26 -3.16 112.91 111.82 1lkj h THR 110 Ca -0.00 -2.87 -0.14 0.00 0.77 0.00 0.00 66.41 64.17 1lkj h THR 110 Cb 0.59 2.76 -0.01 0.00 -1.74 0.00 0.00 68.15 69.75 1lkj h THR 110 CO 0.04 0.84 -0.29 -1.28 0.37 0.00 0.00 175.52 175.21 1lkj h SER 111 N 0.11 0.93 0.24 4.18 0.87 -1.22 -2.84 113.55 115.82 1lkj h SER 111 Ca -0.11 -0.44 -0.03 0.00 -1.23 0.00 0.00 61.79 59.99 1lkj h SER 111 Cb 1.82 -0.26 -0.00 0.00 -0.44 0.00 0.00 62.40 63.51 1lkj h SER 111 CO 0.18 1.17 -0.14 0.40 -0.53 0.00 0.00 176.83 177.92 1lkj h ILE 112 N 0.70 0.82 -0.32 2.23 2.04 -1.51 -3.46 117.51 118.01 1lkj h ILE 112 Ca 0.08 -0.52 0.00 0.00 1.00 0.00 0.00 64.86 65.41 1lkj h ILE 112 Cb 0.86 1.31 0.00 0.00 -0.74 0.00 0.00 36.82 38.25 1lkj h ILE 112 CO 0.08 0.13 0.00 0.61 0.00 0.00 0.00 178.15 178.97 1lkj n GLY 113 N -0.90 0.71 3.78 5.37 0.00 -1.07 -5.03 105.19 108.04 1lkj n GLY 113 Ca -0.02 -0.72 -0.36 0.00 0.00 0.00 0.00 46.02 44.92 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 -3.92 4.11 -1.34 1.61 0.41 -1.20 -4.94 118.70 113.43 1lkj s GLU 114 Ca 0.00 1.52 -0.07 0.00 -0.41 0.00 0.00 54.97 56.01 1lkj s GLU 114 Cb 0.00 -2.50 0.12 0.00 -1.78 0.00 0.00 34.13 29.97 1lkj s GLU 114 CO 0.00 -0.19 2.25 1.17 -0.49 0.00 0.00 175.26 178.00 1lkj n LYS 115 N -0.17 4.14 -3.80 1.61 4.81 -1.26 -4.92 118.16 118.56 1lkj n LYS 115 Ca 0.05 -3.35 -0.37 0.00 -0.87 0.00 0.00 58.31 53.77 1lkj n LYS 115 Cb 0.50 -2.77 -0.13 0.00 0.02 0.00 0.00 35.03 32.65 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 -1.13 3.72 0.89 3.14 1.43 -1.26 -5.09 118.68 120.37 1lkj s LEU 116 Ca 0.50 -0.76 -0.10 0.00 -1.03 0.00 0.00 54.13 52.74 1lkj s LEU 116 Cb 0.15 -1.83 0.13 0.00 0.03 0.00 0.00 46.19 44.67 1lkj s LEU 116 CO -0.06 -0.18 1.14 0.42 0.23 0.00 0.00 176.35 177.90 1lkj s THR 117 N 1.46 2.29 0.52 5.49 -4.23 -1.26 -4.82 115.64 115.08 1lkj s THR 117 Ca 0.02 0.10 0.20 0.00 -1.18 0.00 0.00 61.69 60.83 1lkj s THR 117 Cb -0.17 -2.21 0.28 0.00 1.34 0.00 0.00 72.50 71.74 1lkj s THR 117 CO 0.01 -0.12 2.14 -0.78 -0.54 0.00 0.00 174.62 175.32 1lkj h ASP 118 N -1.73 0.00 0.14 3.99 1.82 -2.00 -1.55 116.42 117.09 1lkj h ASP 118 Ca -0.43 0.00 -0.10 0.00 -0.39 0.00 0.00 57.03 56.11 1lkj h ASP 118 Cb 1.26 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 41.26 1lkj h ASP 118 CO 0.43 0.05 -0.33 0.00 -1.61 0.00 0.00 179.24 177.78 1lkj h ALA 119 N 1.95 1.17 0.01 -0.78 0.00 -1.99 -2.34 119.26 117.28 1lkj h ALA 119 Ca -0.00 -0.37 -0.00 0.00 0.00 0.00 0.00 54.91 54.54 1lkj h ALA 119 Cb 0.10 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1lkj h ALA 119 CO 0.01 0.55 -0.00 0.93 0.00 0.00 0.00 179.25 180.73 1lkj h GLU 120 N 0.25 -0.01 0.00 0.00 4.39 -1.62 -1.44 114.58 116.15 1lkj h GLU 120 Ca 0.03 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.73 1lkj h GLU 120 Cb 0.72 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.37 1lkj h GLU 120 CO 0.05 0.45 -0.03 0.28 -1.16 0.00 0.00 179.01 178.60 1lkj h VAL 121 N -0.47 1.00 0.05 3.13 2.07 -1.49 0.86 116.25 121.38 1lkj h VAL 121 Ca -0.00 -0.12 -0.00 0.00 0.82 0.00 0.00 66.70 67.40 1lkj h VAL 121 Cb 0.46 1.07 0.00 0.00 -1.52 0.00 0.00 31.29 31.30 1lkj h VAL 121 CO 0.00 0.03 -0.02 0.44 0.02 0.00 0.00 177.57 178.04 1lkj h ASP 122 N 0.00 -0.05 0.07 0.57 3.32 -1.29 -2.37 116.42 116.68 1lkj h ASP 122 Ca -0.00 -0.59 -0.05 0.00 0.02 0.00 0.00 57.03 56.41 1lkj h ASP 122 Cb 0.06 0.01 -0.01 0.00 0.22 0.00 0.00 39.33 39.62 1lkj h ASP 122 CO 0.00 0.60 -0.16 -0.78 -1.72 0.00 0.00 179.24 177.19 1lkj h ASP 123 N -0.76 0.18 -0.09 6.45 1.82 -0.98 -2.42 116.42 120.63 1lkj h ASP 123 Ca -0.01 -0.04 -0.14 0.00 -0.39 0.00 0.00 57.03 56.46 1lkj h ASP 123 Cb 0.64 -0.05 -0.01 0.00 0.68 0.00 0.00 39.33 40.59 1lkj h ASP 123 CO 0.01 0.36 -0.40 0.24 -1.61 0.00 0.00 179.24 177.84 1lkj h MET 124 N 0.18 0.62 -0.46 0.28 2.86 -0.86 -2.97 114.93 114.58 1lkj h MET 124 Ca 0.04 -0.32 -0.09 0.00 -2.06 0.00 0.00 59.70 57.27 1lkj h MET 124 Cb 0.40 0.01 -0.02 0.00 0.06 0.00 0.00 31.60 32.05 1lkj h MET 124 CO 0.03 0.91 -0.05 -0.07 1.06 0.00 0.00 176.91 178.79 1lkj h LEU 125 N 0.51 0.84 -1.72 1.22 3.38 -0.94 -0.99 115.31 117.61 1lkj h LEU 125 Ca 0.04 -0.33 -0.00 0.00 0.09 0.00 0.00 57.88 57.68 1lkj h LEU 125 Cb 0.91 -0.23 -0.01 0.00 0.09 0.00 0.00 40.66 41.43 1lkj h LEU 125 CO 0.08 0.97 0.14 0.03 0.09 0.00 0.00 178.44 179.75 1lkj h ARG 126 N 0.69 0.32 0.15 1.13 3.08 -1.41 0.91 114.38 119.26 1lkj h ARG 126 Ca 0.12 -0.02 -0.21 0.00 0.07 0.00 0.00 59.98 59.94 1lkj h ARG 126 Cb 0.57 -0.07 0.02 0.00 0.08 0.00 0.00 29.97 30.57 1lkj h ARG 126 CO 0.03 0.24 -0.91 1.49 -1.07 0.00 0.00 179.97 179.75 1lkj h GLU 127 N 0.33 0.32 0.00 0.04 4.81 -1.33 -3.39 114.58 115.36 1lkj h GLU 127 Ca 0.09 -0.55 -0.01 0.00 -0.13 0.00 0.00 59.36 58.76 1lkj h GLU 127 Cb 0.00 0.21 -0.00 0.00 0.63 0.00 0.00 28.75 29.59 1lkj h GLU 127 CO -0.02 1.26 -0.05 0.28 -0.73 0.00 0.00 179.01 179.76 1lkj h VAL 128 N -0.32 0.55 -2.16 0.32 2.07 -0.91 -3.44 116.25 112.36 1lkj h VAL 128 Ca -0.16 -1.42 -0.59 0.00 0.82 0.00 0.00 66.70 65.35 1lkj h VAL 128 Cb 1.70 1.05 0.03 0.00 -1.52 0.00 0.00 31.29 32.55 1lkj h VAL 128 CO 0.16 0.19 1.08 -0.24 0.02 0.00 0.00 177.57 178.77 1lkj n SER 129 N -4.71 3.57 0.00 0.57 2.88 0.31 -4.52 113.62 111.72 1lkj n SER 129 Ca -0.04 0.98 0.00 0.00 -1.33 0.00 0.00 58.87 58.48 1lkj n SER 129 Cb 0.17 -1.42 0.00 0.00 -0.75 0.00 0.00 64.21 62.21 1lkj n SER 129 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1lkj n ASP 130 N 6.18 0.00 0.00 -3.46 2.03 -1.26 -4.70 116.55 115.34 1lkj n ASP 130 Ca 0.21 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.52 1lkj n ASP 130 Cb 0.32 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.72 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 -0.85 -2.89 1.28 0.27 0.00 -1.26 -4.88 105.19 96.86 1lkj n GLY 131 Ca 0.00 0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.06 1lkj n GLY 131 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1lkj n SER 132 N -0.44 0.67 0.00 1.61 3.41 -1.26 -5.07 113.62 112.55 1lkj n SER 132 Ca 0.00 0.19 0.00 0.00 -0.26 0.00 0.00 58.87 58.80 1lkj n SER 132 Cb 0.00 -0.13 0.00 0.00 -0.26 0.00 0.00 64.21 63.82 1lkj n SER 132 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1lkj n GLY 133 N 2.95 0.04 3.73 5.00 0.00 -1.26 -5.12 105.19 110.52 1lkj n GLY 133 Ca 0.00 -0.02 -0.41 0.00 0.00 0.00 0.00 46.02 45.59 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 -0.74 4.67 -0.06 1.61 2.02 -1.26 -4.49 118.70 120.45 1lkj s GLU 134 Ca 0.00 1.47 -0.00 0.00 0.02 0.00 0.00 54.97 56.46 1lkj s GLU 134 Cb 0.00 -3.38 -0.03 0.00 0.10 0.00 0.00 34.13 30.81 1lkj s GLU 134 CO 0.00 0.16 -0.01 0.42 0.02 0.00 0.00 175.26 175.84 1lkj s ILE 135 N 0.16 4.14 0.36 -1.63 1.01 -0.61 -4.92 121.20 119.71 1lkj s ILE 135 Ca 0.48 -0.40 -0.18 0.00 0.00 0.00 0.00 60.65 60.56 1lkj s ILE 135 Cb -0.23 -2.76 -0.10 0.00 0.01 0.00 0.00 42.46 39.38 1lkj s ILE 135 CO 0.30 0.54 0.83 0.54 0.00 0.00 0.00 174.94 177.14 1lkj s ASN 136 N -1.06 6.86 0.49 3.58 4.22 -1.26 -1.99 114.94 125.79 1lkj s ASN 136 Ca 0.15 1.46 0.32 0.00 -2.14 0.00 0.00 52.86 52.65 1lkj s ASN 136 Cb -0.11 -2.45 1.31 0.00 1.28 0.00 0.00 41.25 41.28 1lkj s ASN 136 CO 0.04 -0.26 1.93 0.16 -2.04 0.00 0.00 177.10 176.94 1lkj h ILE 137 N 1.98 0.00 -0.23 0.54 3.07 -1.77 -3.12 117.51 117.98 1lkj h ILE 137 Ca -0.48 -0.44 -0.01 0.00 1.55 0.00 0.00 64.86 65.48 1lkj h ILE 137 Cb 1.18 1.39 -0.01 0.00 -0.27 0.00 0.00 36.82 39.10 1lkj h ILE 137 CO 0.64 0.00 0.12 -0.61 -1.05 0.00 0.00 178.15 177.24 1lkj h GLN 138 N 0.00 0.32 0.15 0.16 4.15 -1.93 0.45 115.11 118.41 1lkj h GLN 138 Ca 0.00 -0.04 -0.01 0.00 0.77 0.00 0.00 58.65 59.37 1lkj h GLN 138 Cb 0.47 -0.06 0.00 0.00 0.21 0.00 0.00 27.48 28.10 1lkj h GLN 138 CO 0.00 0.31 -0.07 1.96 -1.93 0.00 0.00 178.83 179.10 1lkj h GLN 139 N 0.24 -0.19 -0.20 1.69 1.08 -1.94 -1.98 115.11 113.82 1lkj h GLN 139 Ca 0.08 0.01 -0.04 0.00 -1.45 0.00 0.00 58.65 57.25 1lkj h GLN 139 Cb 0.09 0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 27.55 1lkj h GLN 139 CO -0.01 0.05 -0.07 0.74 -0.95 0.00 0.00 178.83 178.59 1lkj h PHE 140 N -0.41 0.31 -0.03 2.96 -1.00 -1.59 -2.00 116.94 115.19 1lkj h PHE 140 Ca -0.02 -0.03 -0.08 0.00 2.81 0.00 0.00 57.97 60.65 1lkj h PHE 140 Cb 0.32 -0.09 -0.01 0.00 3.61 0.00 0.00 35.95 39.78 1lkj h PHE 140 CO -0.00 0.38 -0.37 0.00 -1.61 0.00 0.00 178.31 176.71 1lkj h ALA 141 N 1.64 1.33 0.08 2.45 0.00 0.12 -2.54 119.26 122.36 1lkj h ALA 141 Ca 0.06 -0.35 -0.29 0.00 0.00 0.00 0.00 54.91 54.34 1lkj h ALA 141 Cb 0.31 -0.07 0.02 0.00 0.00 0.00 0.00 17.79 18.06 1lkj h ALA 141 CO 0.01 0.49 -1.18 0.00 0.00 0.00 0.00 179.25 178.57 1lkj h ALA 142 N 1.58 0.06 -0.49 0.00 0.00 -0.65 -2.81 119.26 116.95 1lkj h ALA 142 Ca 0.00 -0.76 -0.05 0.00 0.00 0.00 0.00 54.91 54.10 1lkj h ALA 142 Cb 0.68 0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.53 1lkj h ALA 142 CO 0.05 0.72 0.09 -0.07 0.00 0.00 0.00 179.25 180.04 1lkj h LEU 143 N 0.29 0.71 -0.13 0.00 3.38 -1.29 -2.01 115.31 116.26 1lkj h LEU 143 Ca -0.16 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 57.68 1lkj h LEU 143 Cb 1.84 -0.19 0.00 0.00 0.09 0.00 0.00 40.66 42.41 1lkj h LEU 143 CO 0.22 0.72 0.00 -0.07 0.09 0.00 0.00 178.44 179.40 1lkj h LEU 144 N 0.73 0.00 -2.27 1.67 3.38 -1.50 -3.21 115.31 114.11 1lkj h LEU 144 Ca 0.16 0.00 0.04 0.00 0.09 0.00 0.00 57.88 58.17 1lkj h LEU 144 Cb 0.31 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.05 1lkj h LEU 144 CO 0.00 0.00 0.14 0.28 0.09 0.00 0.00 178.44 178.95 1lkj h SER 145 N 0.00 0.00 0.00 -0.43 0.02 -1.08 -3.49 113.55 108.57 1lkj h SER 145 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 1lkj h SER 145 Cb 0.75 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.29 1lkj h SER 145 CO 0.00 0.00 0.00 0.29 -1.14 0.00 0.00 176.83 175.98