#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lkj s SER 2 N 0.00 4.58 1.04 4.04 0.01 -1.26 -5.12 113.70 116.99 1lkj s SER 2 Ca 0.00 -0.26 -0.02 0.00 1.31 0.00 0.00 55.95 56.98 1lkj s SER 2 Cb 0.00 -0.98 0.03 0.00 0.21 0.00 0.00 66.02 65.28 1lkj s SER 2 CO 0.00 0.22 0.08 0.59 0.41 0.00 0.00 173.24 174.54 1lkj n ASN 3 N 1.01 -1.96 -4.66 2.44 4.13 -1.26 -4.81 115.26 110.16 1lkj n ASN 3 Ca -0.14 -0.18 -0.42 0.00 1.68 0.00 0.00 54.58 55.52 1lkj n ASN 3 Cb 0.52 -0.09 -0.03 0.00 -1.54 0.00 0.00 39.78 38.64 1lkj n ASN 3 CO 0.00 0.00 0.00 -0.76 0.28 0.00 0.00 177.26 176.78 1lkj s LEU 4 N 0.00 4.35 0.00 3.41 1.43 -1.26 -4.98 118.68 121.63 1lkj s LEU 4 Ca 0.06 2.50 -0.18 0.00 -1.03 0.00 0.00 54.13 55.48 1lkj s LEU 4 Cb -0.01 -3.53 0.25 0.00 0.03 0.00 0.00 46.19 42.93 1lkj s LEU 4 CO 0.05 -1.07 1.29 0.35 0.23 0.00 0.00 176.35 177.20 1lkj n THR 5 N 5.66 0.00 0.23 5.49 -2.24 -1.26 -4.73 114.28 117.42 1lkj n THR 5 Ca 0.20 -0.87 0.06 0.00 -2.27 0.00 0.00 64.05 61.17 1lkj n THR 5 Cb 0.42 -1.44 0.54 0.00 -2.10 0.00 0.00 70.33 67.75 1lkj n THR 5 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 1lkj h GLU 6 N 0.00 0.00 -0.13 -0.78 5.08 -1.98 -1.43 114.58 115.34 1lkj h GLU 6 Ca -0.43 0.00 -0.06 0.00 -1.00 0.00 0.00 59.36 57.87 1lkj h GLU 6 Cb 1.22 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.47 1lkj h GLU 6 CO 0.30 0.18 -0.14 0.93 -1.00 0.00 0.00 179.01 179.28 1lkj h GLU 7 N 0.00 0.32 -0.44 2.33 4.39 -1.98 0.09 114.58 119.29 1lkj h GLU 7 Ca -0.00 -0.18 -0.08 0.00 0.34 0.00 0.00 59.36 59.44 1lkj h GLU 7 Cb 0.34 0.01 -0.01 0.00 -0.10 0.00 0.00 28.75 28.98 1lkj h GLU 7 CO 0.02 0.73 -0.05 1.96 -1.16 0.00 0.00 179.01 180.52 1lkj h GLN 8 N -0.06 0.81 -0.23 2.33 1.08 -1.84 -2.26 115.11 114.93 1lkj h GLN 8 Ca 0.02 -0.28 -0.10 0.00 -1.45 0.00 0.00 58.65 56.83 1lkj h GLN 8 Cb 0.68 -0.06 -0.01 0.00 -0.05 0.00 0.00 27.48 28.03 1lkj h GLN 8 CO 0.03 0.90 -0.30 0.82 -0.95 0.00 0.00 178.83 179.33 1lkj h ILE 9 N 0.64 1.28 -0.10 2.54 2.04 -1.28 -2.62 117.51 120.02 1lkj h ILE 9 Ca 0.12 -1.36 -0.08 0.00 1.00 0.00 0.00 64.86 64.54 1lkj h ILE 9 Cb 0.56 1.43 -0.01 0.00 -0.74 0.00 0.00 36.82 38.06 1lkj h ILE 9 CO 0.03 0.43 -0.31 0.00 0.00 0.00 0.00 178.15 178.30 1lkj h ALA 10 N 1.27 1.31 -0.04 1.87 0.00 -0.77 -1.87 119.26 121.02 1lkj h ALA 10 Ca 0.05 -0.33 -0.02 0.00 0.00 0.00 0.00 54.91 54.62 1lkj h ALA 10 Cb 0.74 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.44 1lkj h ALA 10 CO 0.06 0.48 -0.05 1.49 0.00 0.00 0.00 179.25 181.23 1lkj h GLU 11 N 0.16 0.10 -0.58 0.00 4.81 -1.05 -2.56 114.58 115.46 1lkj h GLU 11 Ca 0.02 -0.06 -0.03 0.00 -0.13 0.00 0.00 59.36 59.16 1lkj h GLU 11 Cb 0.63 0.00 -0.03 0.00 0.63 0.00 0.00 28.75 29.98 1lkj h GLU 11 CO 0.05 0.57 0.23 0.74 -0.73 0.00 0.00 179.01 179.87 1lkj h PHE 12 N -0.36 0.85 -0.80 0.92 0.04 -1.40 -2.44 116.94 113.75 1lkj h PHE 12 Ca 0.01 -0.04 -0.04 0.00 2.80 0.00 0.00 57.97 60.69 1lkj h PHE 12 Cb 0.56 -0.26 -0.04 0.00 2.20 0.00 0.00 35.95 38.41 1lkj h PHE 12 CO 0.10 0.65 0.34 -0.22 -0.60 0.00 0.00 178.31 178.58 1lkj h LYS 13 N 0.83 1.18 0.24 1.51 3.64 -1.30 0.93 116.57 123.61 1lkj h LYS 13 Ca 0.20 -0.20 -0.01 0.00 -1.27 0.00 0.00 60.65 59.36 1lkj h LYS 13 Cb 0.16 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 31.79 1lkj h LYS 13 CO -0.02 0.94 -0.12 0.93 -2.27 0.00 0.00 179.45 178.92 1lkj h GLU 14 N 1.15 -0.31 -0.49 1.90 4.39 -1.01 0.18 114.58 120.39 1lkj h GLU 14 Ca 0.27 0.02 -0.07 0.00 0.34 0.00 0.00 59.36 59.92 1lkj h GLU 14 Cb 0.19 0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 28.89 1lkj h GLU 14 CO -0.03 -0.12 0.02 0.00 -1.16 0.00 0.00 179.01 177.72 1lkj h ALA 15 N 0.28 1.12 -0.19 3.43 0.00 -1.38 -2.18 119.26 120.34 1lkj h ALA 15 Ca -0.03 -0.25 -0.04 0.00 0.00 0.00 0.00 54.91 54.58 1lkj h ALA 15 Cb 0.34 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 1lkj h ALA 15 CO 0.05 0.56 -0.04 0.35 0.00 0.00 0.00 179.25 180.18 1lkj h PHE 16 N 0.74 0.42 0.00 0.00 3.04 -0.63 -2.82 116.94 117.70 1lkj h PHE 16 Ca 0.15 -0.09 -0.02 0.00 3.98 0.00 0.00 57.97 61.99 1lkj h PHE 16 Cb 0.43 -0.10 -0.00 0.00 2.56 0.00 0.00 35.95 38.83 1lkj h PHE 16 CO 0.02 0.62 -0.10 0.00 -2.02 0.00 0.00 178.31 176.83 1lkj h ALA 17 N 0.74 1.62 -0.34 2.41 0.00 -0.51 -1.90 119.26 121.29 1lkj h ALA 17 Ca 0.05 -0.09 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 1lkj h ALA 17 Cb 0.48 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.24 1lkj h ALA 17 CO 0.02 0.12 0.07 -0.07 0.00 0.00 0.00 179.25 179.39 1lkj h LEU 18 N 0.00 0.45 -3.51 0.00 3.38 -1.13 -2.44 115.31 112.07 1lkj h LEU 18 Ca -0.00 -0.06 -0.23 0.00 0.09 0.00 0.00 57.88 57.68 1lkj h LEU 18 Cb 0.20 -0.12 -0.14 0.00 0.09 0.00 0.00 40.66 40.69 1lkj h LEU 18 CO 0.01 0.47 0.12 0.49 0.09 0.00 0.00 178.44 179.62 1lkj n PHE 19 N -4.34 1.61 -3.40 1.13 3.01 -0.75 -4.92 117.46 109.81 1lkj n PHE 19 Ca 0.02 -1.51 -0.44 0.00 1.01 0.00 0.00 57.45 56.52 1lkj n PHE 19 Cb 0.19 -0.58 -0.08 0.00 -0.01 0.00 0.00 39.48 39.00 1lkj n PHE 19 CO 0.00 0.00 0.00 0.34 1.01 0.00 0.00 176.76 178.11 1lkj s ASP 20 N -2.05 6.09 -0.01 4.37 2.15 -0.92 -4.66 116.67 121.64 1lkj s ASP 20 Ca 0.48 -1.42 0.05 0.00 0.43 0.00 0.00 52.55 52.09 1lkj s ASP 20 Cb 0.42 -2.16 -0.08 0.00 -0.30 0.00 0.00 42.92 40.79 1lkj s ASP 20 CO 0.05 -0.67 0.12 2.29 -0.17 0.00 0.00 175.17 176.79 1lkj n LYS 21 N 5.17 0.52 0.00 4.34 -0.00 -1.26 -4.84 118.16 122.09 1lkj n LYS 21 Ca -0.12 -0.04 0.00 0.00 -0.00 0.00 0.00 58.31 58.14 1lkj n LYS 21 Cb 0.43 -1.09 0.00 0.00 -0.00 0.00 0.00 35.03 34.37 1lkj n LYS 21 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1lkj n ASP 22 N -1.64 0.00 0.00 -5.58 -0.08 -1.26 -5.01 116.55 102.98 1lkj n ASP 22 Ca -0.01 0.37 0.00 0.00 -1.51 0.00 0.00 54.79 53.64 1lkj n ASP 22 Cb 0.13 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.59 1lkj n ASP 22 CO 0.00 0.00 0.00 0.59 0.12 0.00 0.00 177.20 177.91 1lkj n ASN 23 N -0.44 0.00 0.00 1.67 5.03 -1.26 -5.04 115.26 115.22 1lkj n ASN 23 Ca 0.00 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.45 1lkj n ASN 23 Cb 0.00 0.06 0.00 0.00 -1.02 0.00 0.00 39.78 38.82 1lkj n ASN 23 CO 0.00 0.00 0.00 0.59 -1.83 0.00 0.00 177.26 176.02 1lkj n ASN 24 N -1.12 0.00 -2.66 6.41 4.13 -1.26 -4.90 115.26 115.85 1lkj n ASN 24 Ca 0.00 0.67 -0.03 0.00 1.68 0.00 0.00 54.58 56.91 1lkj n ASN 24 Cb 0.00 -0.22 0.04 0.00 -1.54 0.00 0.00 39.78 38.06 1lkj n ASN 24 CO 0.00 0.00 0.00 -0.83 0.28 0.00 0.00 177.26 176.71 1lkj s GLY 25 N -0.52 -2.00 -0.11 7.41 0.00 -1.26 -5.11 107.32 105.74 1lkj s GLY 25 Ca 0.00 0.81 -0.10 0.00 0.00 0.00 0.00 44.72 45.43 1lkj s GLY 25 CO 0.00 4.42 0.29 -1.35 0.00 0.00 0.00 173.10 176.45 1lkj s SER 26 N 1.08 -0.30 0.24 1.64 1.04 -1.26 -3.18 113.70 112.96 1lkj s SER 26 Ca 0.22 0.58 0.10 0.00 0.48 0.00 0.00 55.95 57.33 1lkj s SER 26 Cb 0.14 0.59 -0.05 0.00 0.10 0.00 0.00 66.02 66.80 1lkj s SER 26 CO -0.12 -0.10 -0.18 0.27 0.98 0.00 0.00 173.24 174.09 1lkj s ILE 27 N 0.16 2.20 0.54 -1.02 -4.36 -0.43 -4.46 121.20 113.84 1lkj s ILE 27 Ca -0.00 -2.29 -0.08 0.00 -0.26 0.00 0.00 60.65 58.02 1lkj s ILE 27 Cb -0.02 -2.18 -0.04 0.00 1.25 0.00 0.00 42.46 41.47 1lkj s ILE 27 CO 0.00 -0.43 0.89 -0.44 0.24 0.00 0.00 174.94 175.20 1lkj s SER 28 N -3.34 6.24 0.27 4.36 0.01 -1.26 -0.30 113.70 119.68 1lkj s SER 28 Ca 0.26 1.13 -0.04 0.00 1.31 0.00 0.00 55.95 58.61 1lkj s SER 28 Cb -0.04 -2.33 0.34 0.00 0.21 0.00 0.00 66.02 64.20 1lkj s SER 28 CO 0.12 -0.71 1.90 0.77 0.41 0.00 0.00 173.24 175.72 1lkj h SER 29 N -0.01 1.00 -0.25 2.44 4.64 -1.98 -1.62 113.55 117.77 1lkj h SER 29 Ca -0.46 -0.08 0.07 0.00 -0.47 0.00 0.00 61.79 60.86 1lkj h SER 29 Cb 1.20 -0.25 -0.01 0.00 -0.31 0.00 0.00 62.40 63.03 1lkj h SER 29 CO 0.62 0.80 0.20 -1.28 -0.87 0.00 0.00 176.83 176.29 1lkj h SER 30 N 1.13 0.00 0.73 4.97 0.87 -1.94 -0.09 113.55 119.22 1lkj h SER 30 Ca 0.29 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.85 1lkj h SER 30 Cb 0.01 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.97 1lkj h SER 30 CO -0.05 0.00 -0.98 -0.62 -0.53 0.00 0.00 176.83 174.65 1lkj n GLU 31 N -4.28 0.44 -0.08 2.24 1.02 -0.67 -4.22 120.64 115.08 1lkj n GLU 31 Ca 0.03 0.05 -0.07 0.00 -0.02 0.00 0.00 57.16 57.16 1lkj n GLU 31 Cb 0.35 -1.70 0.00 0.00 -0.02 0.00 0.00 31.44 30.06 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 0.00 -1.12 -4.62 5.85 -0.36 0.28 115.31 115.34 1lkj h LEU 32 Ca 0.00 0.05 0.00 0.00 0.84 0.00 0.00 57.88 58.77 1lkj h LEU 32 Cb 0.86 0.07 -0.04 0.00 0.37 0.00 0.00 40.66 41.91 1lkj h LEU 32 CO 0.00 0.04 0.55 0.00 -0.34 0.00 0.00 178.44 178.69 1lkj h ALA 33 N 1.22 1.36 -0.35 1.25 0.00 -1.73 -2.08 119.26 118.92 1lkj h ALA 33 Ca 0.14 -0.07 -0.12 0.00 0.00 0.00 0.00 54.91 54.85 1lkj h ALA 33 Cb 0.15 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 1lkj h ALA 33 CO -0.19 0.58 -0.28 1.15 0.00 0.00 0.00 179.25 180.52 1lkj h THR 34 N 1.17 1.28 -0.73 0.00 2.02 -1.54 -2.57 112.91 112.54 1lkj h THR 34 Ca 0.31 -1.40 -0.02 0.00 0.77 0.00 0.00 66.41 66.08 1lkj h THR 34 Cb -0.10 1.31 -0.03 0.00 -1.74 0.00 0.00 68.15 67.58 1lkj h THR 34 CO -0.06 0.46 0.39 0.58 0.37 0.00 0.00 175.52 177.26 1lkj h VAL 35 N 0.62 1.22 -0.32 3.16 2.07 -0.29 -1.83 116.25 120.88 1lkj h VAL 35 Ca 0.08 -0.56 -0.15 0.00 0.82 0.00 0.00 66.70 66.89 1lkj h VAL 35 Cb 0.79 0.24 -0.01 0.00 -1.52 0.00 0.00 31.29 30.79 1lkj h VAL 35 CO 0.06 0.25 -0.41 0.24 0.02 0.00 0.00 177.57 177.73 1lkj h MET 36 N 1.02 0.79 -0.38 1.57 2.86 -1.25 -1.20 114.93 118.34 1lkj h MET 36 Ca 0.26 -0.42 -0.06 0.00 -2.06 0.00 0.00 59.70 57.42 1lkj h MET 36 Cb 0.04 0.02 -0.02 0.00 0.06 0.00 0.00 31.60 31.70 1lkj h MET 36 CO -0.04 1.05 -0.01 0.00 1.06 0.00 0.00 176.91 178.97 1lkj h ARG 37 N 0.64 0.60 0.08 1.72 3.08 -1.03 0.13 114.38 119.60 1lkj h ARG 37 Ca 0.05 -0.14 -0.25 0.00 0.07 0.00 0.00 59.98 59.71 1lkj h ARG 37 Cb 0.98 -0.08 -0.00 0.00 0.08 0.00 0.00 29.97 30.95 1lkj h ARG 37 CO 0.09 0.63 -1.13 1.03 -1.07 0.00 0.00 179.97 179.53 1lkj h SER 38 N 0.57 0.37 0.39 7.04 0.87 -1.21 -3.19 113.55 118.38 1lkj h SER 38 Ca 0.12 -0.37 -0.01 0.00 -1.23 0.00 0.00 61.79 60.30 1lkj h SER 38 Cb 0.38 -0.12 -0.00 0.00 -0.44 0.00 0.00 62.40 62.22 1lkj h SER 38 CO 0.01 1.25 -0.05 -0.07 -0.53 0.00 0.00 176.83 177.45 1lkj h LEU 39 N 0.09 0.00 0.00 2.23 3.38 -0.95 -3.45 115.31 116.62 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 1.84 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.59 1lkj h LEU 39 CO 0.18 0.05 0.00 0.61 0.09 0.00 0.00 178.44 179.37 1lkj n GLY 40 N -0.67 1.93 3.74 0.83 0.00 -1.05 -5.10 105.19 104.87 1lkj n GLY 40 Ca -0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 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 2.18 -0.41 0.99 1.43 0.01 -5.02 118.68 117.85 1lkj s LEU 41 Ca 0.00 -1.70 0.03 0.00 -1.03 0.00 0.00 54.13 51.42 1lkj s LEU 41 Cb 0.00 -0.60 0.26 0.00 0.03 0.00 0.00 46.19 45.88 1lkj s LEU 41 CO 0.00 -0.92 1.07 -0.24 0.23 0.00 0.00 176.35 176.49 1lkj n SER 42 N -1.33 -2.13 -4.75 2.29 2.88 -1.26 -4.19 113.62 105.13 1lkj n SER 42 Ca -0.19 -2.64 -0.41 0.00 -1.33 0.00 0.00 58.87 54.31 1lkj n SER 42 Cb 0.67 1.35 -0.04 0.00 -0.75 0.00 0.00 64.21 65.44 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 4.57 1.16 -1.46 0.04 -1.26 -5.02 135.00 133.44 1lkj s PRO 43 Ca 0.28 1.84 -0.13 0.00 0.04 0.00 0.00 61.00 63.03 1lkj s PRO 43 Cb 0.23 -3.21 0.28 0.00 0.04 0.00 0.00 34.50 31.84 1lkj s PRO 43 CO -0.17 0.08 1.03 0.45 0.04 0.00 0.00 177.00 178.43 1lkj s SER 44 N -0.43 0.98 0.55 6.66 0.15 -1.26 -4.67 113.70 115.69 1lkj s SER 44 Ca 0.48 1.49 0.23 0.00 0.70 0.00 0.00 55.95 58.86 1lkj s SER 44 Cb -0.32 -2.28 1.51 0.00 -1.71 0.00 0.00 66.02 63.22 1lkj s SER 44 CO 0.39 -4.20 2.15 -0.08 1.20 0.00 0.00 173.24 172.71 1lkj h GLU 45 N -2.62 0.00 -0.27 5.44 4.81 -2.00 -1.73 114.58 118.22 1lkj h GLU 45 Ca -0.62 0.00 -0.15 0.00 -0.13 0.00 0.00 59.36 58.47 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 0.51 0.00 -0.41 0.00 -0.73 0.00 0.00 179.01 178.38 1lkj h ALA 46 N 1.93 0.41 -0.37 2.92 0.00 -2.00 -2.31 119.26 119.83 1lkj h ALA 46 Ca 0.05 -0.46 -0.09 0.00 0.00 0.00 0.00 54.91 54.41 1lkj h ALA 46 Cb 0.21 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.91 1lkj h ALA 46 CO -0.00 0.52 -0.13 0.93 0.00 0.00 0.00 179.25 180.57 1lkj h GLU 47 N 0.49 0.66 -0.41 0.00 5.08 -1.64 -2.63 114.58 116.12 1lkj h GLU 47 Ca 0.02 -0.21 -0.12 0.00 -1.00 0.00 0.00 59.36 58.06 1lkj h GLU 47 Cb 1.01 -0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.19 1lkj h GLU 47 CO 0.09 0.76 -0.20 0.28 -1.00 0.00 0.00 179.01 178.95 1lkj h VAL 48 N 0.60 1.28 -0.91 3.13 2.07 -1.38 -2.72 116.25 118.31 1lkj h VAL 48 Ca 0.10 -1.34 -0.01 0.00 0.82 0.00 0.00 66.70 66.28 1lkj h VAL 48 Cb 0.57 1.26 -0.04 0.00 -1.52 0.00 0.00 31.29 31.55 1lkj h VAL 48 CO 0.04 0.45 0.55 -1.13 0.02 0.00 0.00 177.57 177.50 1lkj h ASN 49 N 0.68 1.10 0.04 0.57 -1.24 -1.23 0.24 115.58 115.74 1lkj h ASN 49 Ca 0.09 -0.07 -0.00 0.00 0.71 0.00 0.00 56.30 57.03 1lkj h ASN 49 Cb 0.76 -0.28 0.00 0.00 0.73 0.00 0.00 38.32 39.53 1lkj h ASN 49 CO 0.06 0.84 -0.02 0.44 -1.29 0.00 0.00 177.43 177.46 1lkj h ASP 50 N 1.26 -0.04 -0.60 1.15 5.19 -1.35 0.33 116.42 122.35 1lkj h ASP 50 Ca 0.33 -0.10 -0.03 0.00 -0.62 0.00 0.00 57.03 56.61 1lkj h ASP 50 Cb -0.05 0.01 -0.03 0.00 0.18 0.00 0.00 39.33 39.44 1lkj h ASP 50 CO -0.06 0.07 0.26 -0.07 -3.12 0.00 0.00 179.24 176.32 1lkj h LEU 51 N -0.16 0.81 -1.23 1.55 4.07 -1.23 -2.15 115.31 116.98 1lkj h LEU 51 Ca -0.01 -0.15 -0.08 0.00 0.08 0.00 0.00 57.88 57.72 1lkj h LEU 51 Cb 0.14 -0.21 -0.01 0.00 1.08 0.00 0.00 40.66 41.66 1lkj h LEU 51 CO 0.01 0.74 -0.38 0.24 -1.08 0.00 0.00 178.44 177.97 1lkj h MET 52 N 0.83 0.00 -0.56 1.13 2.86 -0.77 -2.51 114.93 115.91 1lkj h MET 52 Ca 0.20 0.00 -0.09 0.00 -2.06 0.00 0.00 59.70 57.75 1lkj h MET 52 Cb 0.16 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.80 1lkj h MET 52 CO -0.02 0.38 -0.02 -0.97 1.06 0.00 0.00 176.91 177.34 1lkj h ASN 53 N 0.00 0.95 0.24 1.22 -0.73 0.30 0.81 115.58 118.38 1lkj h ASN 53 Ca -0.00 -0.27 -0.17 0.00 1.87 0.00 0.00 56.30 57.73 1lkj h ASN 53 Cb 0.70 -0.26 -0.01 0.00 0.27 0.00 0.00 38.32 39.03 1lkj h ASN 53 CO 0.05 1.02 -0.66 -0.08 -0.37 0.00 0.00 177.43 177.39 1lkj h GLU 54 N 0.89 0.39 0.00 6.67 4.57 -1.19 -3.36 114.58 122.54 1lkj h GLU 54 Ca 0.16 -0.29 0.00 0.00 -1.18 0.00 0.00 59.36 58.05 1lkj h GLU 54 Cb 0.55 0.05 0.00 0.00 -0.16 0.00 0.00 28.75 29.19 1lkj h GLU 54 CO 0.03 0.91 -0.17 0.82 -1.18 0.00 0.00 179.01 179.42 1lkj h ILE 55 N 0.28 0.00 -0.55 2.32 2.04 -1.21 -3.41 117.51 116.98 1lkj h ILE 55 Ca -0.02 -0.86 -0.29 0.00 1.00 0.00 0.00 64.86 64.69 1lkj h ILE 55 Cb 1.20 0.00 -0.04 0.00 -0.74 0.00 0.00 36.82 37.24 1lkj h ILE 55 CO 0.11 0.00 0.84 -0.62 0.00 0.00 0.00 178.15 178.48 1lkj s ASP 56 N -5.28 4.96 -0.00 1.72 2.15 0.28 -4.73 116.67 115.76 1lkj s ASP 56 Ca -0.05 -1.14 -0.01 0.00 0.43 0.00 0.00 52.55 51.78 1lkj s ASP 56 Cb 0.01 -2.58 -0.01 0.00 -0.30 0.00 0.00 42.92 40.04 1lkj s ASP 56 CO 0.07 -3.04 0.43 0.58 -0.17 0.00 0.00 175.17 173.04 1lkj h VAL 57 N 6.73 0.00 0.10 1.11 2.07 -1.80 -3.41 116.25 121.05 1lkj h VAL 57 Ca 0.15 -0.05 -0.35 0.00 0.82 0.00 0.00 66.70 67.27 1lkj h VAL 57 Cb 0.97 0.00 -0.02 0.00 -1.52 0.00 0.00 31.29 30.72 1lkj h VAL 57 CO 1.20 0.00 -1.93 -0.67 0.02 0.00 0.00 177.57 176.19 1lkj n ASP 58 N -2.25 1.85 0.00 0.57 -0.08 -1.26 -4.97 116.55 110.41 1lkj n ASP 58 Ca -0.01 0.26 0.00 0.00 -1.51 0.00 0.00 54.79 53.54 1lkj n ASP 58 Cb 0.02 -0.69 0.00 0.00 2.34 0.00 0.00 41.12 42.78 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 1.90 0.91 3.22 0.27 0.00 -1.26 -5.12 105.19 105.11 1lkj n GLY 59 Ca -0.28 -0.06 -0.33 0.00 0.00 0.00 0.00 46.02 45.34 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 3.55 -0.24 1.61 2.47 -1.26 -4.95 114.94 116.12 1lkj s ASN 60 Ca 0.00 -0.52 -0.09 0.00 0.42 0.00 0.00 52.86 52.67 1lkj s ASN 60 Cb 0.00 -1.56 0.10 0.00 -1.45 0.00 0.00 41.25 38.35 1lkj s ASN 60 CO 0.00 0.04 0.53 -2.28 -3.72 0.00 0.00 177.10 171.67 1lkj s HIS 61 N 1.07 -1.02 -0.13 0.43 5.65 -1.26 -4.79 115.29 115.24 1lkj s HIS 61 Ca -0.00 1.87 -0.19 0.00 0.25 0.00 0.00 55.06 56.99 1lkj s HIS 61 Cb -0.14 0.52 -0.04 0.00 -1.18 0.00 0.00 32.58 31.74 1lkj s HIS 61 CO -0.05 -0.55 0.50 -0.65 -0.65 0.00 0.00 174.74 173.34 1lkj s GLN 62 N 2.58 4.31 -0.12 2.88 -0.21 -1.26 -3.98 119.66 123.86 1lkj s GLN 62 Ca -0.04 0.47 -0.22 0.00 0.02 0.00 0.00 55.36 55.58 1lkj s GLN 62 Cb -0.11 -3.47 -0.03 0.00 1.00 0.00 0.00 33.01 30.40 1lkj s GLN 62 CO -0.16 0.08 0.67 0.42 -2.12 0.00 0.00 175.29 174.18 1lkj s ILE 63 N 0.87 5.04 0.42 1.08 1.01 0.59 -4.85 121.20 125.35 1lkj s ILE 63 Ca 0.26 1.33 -0.02 0.00 0.00 0.00 0.00 60.65 62.22 1lkj s ILE 63 Cb -0.15 -4.00 -0.03 0.00 0.01 0.00 0.00 42.46 38.29 1lkj s ILE 63 CO 0.11 0.20 0.67 -1.61 0.00 0.00 0.00 174.94 174.31 1lkj s GLU 64 N 1.19 3.51 0.36 2.79 0.41 -1.26 -1.31 118.70 124.39 1lkj s GLU 64 Ca 0.34 -0.06 0.07 0.00 -0.41 0.00 0.00 54.97 54.90 1lkj s GLU 64 Cb -0.17 -2.51 0.76 0.00 -1.78 0.00 0.00 34.13 30.43 1lkj s GLU 64 CO 0.14 -0.04 1.94 0.35 -0.49 0.00 0.00 175.26 177.16 1lkj h PHE 65 N 0.48 0.78 0.41 1.61 3.57 -1.96 0.13 116.94 121.95 1lkj h PHE 65 Ca -0.48 0.02 -0.02 0.00 3.53 0.00 0.00 57.97 61.02 1lkj h PHE 65 Cb 1.21 -0.25 0.00 0.00 2.79 0.00 0.00 35.95 39.70 1lkj h PHE 65 CO 0.55 0.38 -0.20 0.77 -2.23 0.00 0.00 178.31 177.58 1lkj h SER 66 N 0.74 -0.46 0.21 0.41 0.02 -1.93 -0.92 113.55 111.61 1lkj h SER 66 Ca 0.35 -0.06 -0.03 0.00 -0.84 0.00 0.00 61.79 61.20 1lkj h SER 66 Cb 0.38 0.12 -0.00 0.00 0.14 0.00 0.00 62.40 63.04 1lkj h SER 66 CO -0.13 -0.22 -0.15 -0.33 -1.14 0.00 0.00 176.83 174.86 1lkj h GLU 67 N -0.69 0.00 -0.08 3.45 5.08 -1.85 -2.61 114.58 117.88 1lkj h GLU 67 Ca -0.06 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.27 1lkj h GLU 67 Cb 0.50 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.75 1lkj h GLU 67 CO 0.09 0.15 -0.08 0.35 -1.00 0.00 0.00 179.01 178.52 1lkj h PHE 68 N 0.00 0.23 -0.56 4.33 3.57 -0.67 -1.94 116.94 121.90 1lkj h PHE 68 Ca -0.00 -0.07 -0.00 0.00 3.53 0.00 0.00 57.97 61.43 1lkj h PHE 68 Cb 0.30 -0.05 -0.03 0.00 2.79 0.00 0.00 35.95 38.96 1lkj h PHE 68 CO 0.00 0.63 0.35 -0.07 -2.23 0.00 0.00 178.31 176.99 1lkj h LEU 69 N -0.23 0.66 -0.08 0.59 3.38 -0.93 -0.94 115.31 117.76 1lkj h LEU 69 Ca 0.01 -0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 1lkj h LEU 69 Cb 0.60 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 41.18 1lkj h LEU 69 CO 0.02 0.50 -0.06 0.00 0.09 0.00 0.00 178.44 178.99 1lkj h ALA 70 N 1.61 0.12 -0.68 1.53 0.00 -1.41 -1.96 119.26 118.47 1lkj h ALA 70 Ca 0.20 -0.27 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1lkj h ALA 70 Cb -0.04 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 1lkj h ALA 70 CO -0.04 -0.09 0.40 -0.07 0.00 0.00 0.00 179.25 179.45 1lkj h LEU 71 N -0.22 0.83 -0.92 0.00 3.38 -1.04 -2.37 115.31 114.97 1lkj h LEU 71 Ca 0.02 -0.07 -0.05 0.00 0.09 0.00 0.00 57.88 57.87 1lkj h LEU 71 Cb 0.55 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 41.06 1lkj h LEU 71 CO 0.02 0.66 0.23 0.24 0.09 0.00 0.00 178.44 179.67 1lkj h MET 72 N 0.93 1.02 -0.89 1.13 2.86 -1.17 -2.23 114.93 116.58 1lkj h MET 72 Ca 0.24 -0.19 -0.01 0.00 -2.06 0.00 0.00 59.70 57.68 1lkj h MET 72 Cb -0.01 -0.16 -0.04 0.00 0.06 0.00 0.00 31.60 31.44 1lkj h MET 72 CO -0.04 0.86 0.51 1.03 1.06 0.00 0.00 176.91 180.33 1lkj h SER 73 N 0.99 1.08 0.28 1.22 0.87 -0.85 0.86 113.55 117.99 1lkj h SER 73 Ca 0.22 -0.08 -0.13 0.00 -1.23 0.00 0.00 61.79 60.58 1lkj h SER 73 Cb 0.25 -0.27 -0.01 0.00 -0.44 0.00 0.00 62.40 61.93 1lkj h SER 73 CO -0.01 0.85 -0.50 0.03 -0.53 0.00 0.00 176.83 176.67 1lkj h ARG 74 N 1.23 0.26 0.07 2.24 3.08 -1.07 -0.32 114.38 119.87 1lkj h ARG 74 Ca 0.32 -0.14 -0.29 0.00 0.07 0.00 0.00 59.98 59.93 1lkj h ARG 74 Cb -0.02 0.01 -0.02 0.00 0.08 0.00 0.00 29.97 30.02 1lkj h ARG 74 CO -0.06 0.70 -1.47 1.96 -1.07 0.00 0.00 179.97 180.03 1lkj h GLN 75 N 0.20 0.16 0.01 0.04 1.08 -0.80 -3.34 115.11 112.46 1lkj h GLN 75 Ca 0.01 -0.27 -0.19 0.00 -1.45 0.00 0.00 58.65 56.75 1lkj h GLN 75 Cb 0.95 0.10 -0.02 0.00 -0.05 0.00 0.00 27.48 28.47 1lkj h GLN 75 CO 0.08 0.98 -0.87 -0.07 -0.95 0.00 0.00 178.83 178.00 1lkj h LEU 76 N 0.04 0.16 -5.38 1.46 3.38 0.76 -3.33 115.31 112.40 1lkj h LEU 76 Ca -0.21 -0.13 -0.71 0.00 0.09 0.00 0.00 57.88 56.92 1lkj h LEU 76 Cb 1.97 -0.05 -0.05 0.00 0.09 0.00 0.00 40.66 42.62 1lkj h LEU 76 CO 0.14 0.95 3.11 1.17 0.09 0.00 0.00 178.44 183.90 1lkj n LYS 77 N -3.61 4.10 0.00 1.13 0.00 -0.14 -4.48 118.16 115.16 1lkj n LYS 77 Ca -0.03 -2.85 0.00 0.00 0.00 0.00 0.00 58.31 55.43 1lkj n LYS 77 Cb 0.81 -2.74 0.00 0.00 0.00 0.00 0.00 35.03 33.10 1lkj n LYS 77 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.40 177.85 1lkj n SER 78 N 2.79 0.00 -2.90 3.14 2.88 -1.25 -4.94 113.62 113.34 1lkj n SER 78 Ca 0.69 0.00 -0.01 0.00 -1.33 0.00 0.00 58.87 58.23 1lkj n SER 78 Cb 0.25 -0.00 -0.00 0.00 -0.75 0.00 0.00 64.21 63.70 1lkj n SER 78 CO 0.00 0.00 0.00 -3.20 -1.23 0.00 0.00 175.04 170.61 1lkj n ASN 79 N -1.47 -6.76 -3.84 -3.46 5.15 -1.26 -4.87 115.26 98.75 1lkj n ASN 79 Ca 0.00 1.04 -0.41 0.00 -0.60 0.00 0.00 54.58 54.62 1lkj n ASN 79 Cb 0.00 -3.79 0.00 0.00 -0.53 0.00 0.00 39.78 35.46 1lkj n ASN 79 CO 0.00 0.00 0.00 0.47 1.40 0.00 0.00 177.26 179.13 1lkj n ASP 80 N 1.13 6.30 0.15 1.20 9.92 -1.26 -4.75 116.55 129.24 1lkj n ASP 80 Ca -0.04 -3.48 -0.25 0.00 -0.53 0.00 0.00 54.79 50.49 1lkj n ASP 80 Cb 0.24 -1.17 -0.16 0.00 -0.64 0.00 0.00 41.12 39.39 1lkj n ASP 80 CO 0.00 0.00 0.00 -1.28 0.13 0.00 0.00 177.20 176.05 1lkj h SER 81 N 4.99 0.85 -0.40 -2.24 0.87 -2.00 -3.14 113.55 112.47 1lkj h SER 81 Ca 0.26 -0.92 -0.04 0.00 -1.23 0.00 0.00 61.79 59.86 1lkj h SER 81 Cb 0.56 -0.28 -0.02 0.00 -0.44 0.00 0.00 62.40 62.22 1lkj h SER 81 CO 1.24 1.71 0.12 1.05 -0.53 0.00 0.00 176.83 180.43 1lkj h GLU 82 N 0.13 0.70 0.00 2.24 4.11 -1.98 -1.57 114.58 118.22 1lkj h GLU 82 Ca -0.26 -0.13 -0.01 0.00 0.07 0.00 0.00 59.36 59.04 1lkj h GLU 82 Cb 2.16 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 31.30 1lkj h GLU 82 CO 0.27 0.63 -0.05 1.96 0.07 0.00 0.00 179.01 181.89 1lkj h GLN 83 N 0.68 0.00 0.01 1.06 4.20 -1.94 -2.66 115.11 116.46 1lkj h GLN 83 Ca 0.16 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.85 1lkj h GLN 83 Cb 0.24 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.02 1lkj h GLN 83 CO -0.00 0.05 -0.05 1.49 -0.67 0.00 0.00 178.83 179.64 1lkj h GLU 84 N 0.00 0.02 -0.99 1.46 4.81 -1.26 -2.71 114.58 115.91 1lkj h GLU 84 Ca -0.00 -0.04 0.08 0.00 -0.13 0.00 0.00 59.36 59.27 1lkj h GLU 84 Cb 0.67 0.01 -0.07 0.00 0.63 0.00 0.00 28.75 30.00 1lkj h GLU 84 CO 0.01 0.96 0.64 -0.07 -0.73 0.00 0.00 179.01 179.82 1lkj h LEU 85 N -0.89 1.00 -0.36 1.64 3.38 -1.32 -1.32 115.31 117.44 1lkj h LEU 85 Ca -0.01 0.02 -0.07 0.00 0.09 0.00 0.00 57.88 57.91 1lkj h LEU 85 Cb 0.98 -0.20 -0.01 0.00 0.09 0.00 0.00 40.66 41.53 1lkj h LEU 85 CO 0.01 0.62 -0.03 -0.07 0.09 0.00 0.00 178.44 179.06 1lkj h LEU 86 N 1.12 0.65 -0.89 1.67 3.38 -1.55 -1.04 115.31 118.66 1lkj h LEU 86 Ca 0.44 -0.33 0.04 0.00 0.09 0.00 0.00 57.88 58.12 1lkj h LEU 86 Cb 0.24 -0.18 -0.05 0.00 0.09 0.00 0.00 40.66 40.76 1lkj h LEU 86 CO -0.19 0.83 0.58 -0.33 0.09 0.00 0.00 178.44 179.41 1lkj h GLU 87 N 0.46 1.07 -0.12 1.13 5.08 -0.99 -0.04 114.58 121.18 1lkj h GLU 87 Ca 0.10 -0.06 -0.05 0.00 -1.00 0.00 0.00 59.36 58.35 1lkj h GLU 87 Cb 0.51 -0.24 -0.00 0.00 0.50 0.00 0.00 28.75 29.52 1lkj h GLU 87 CO 0.02 0.71 -0.12 0.00 -1.00 0.00 0.00 179.01 178.63 1lkj h ALA 88 N 1.38 0.17 0.00 3.43 0.00 -1.10 -2.51 119.26 120.63 1lkj h ALA 88 Ca 0.36 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 1lkj h ALA 88 Cb 0.03 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 17.79 1lkj h ALA 88 CO -0.13 0.03 -0.03 0.74 0.00 0.00 0.00 179.25 179.86 1lkj h PHE 89 N -0.11 0.00 -0.02 0.00 0.04 -0.84 -1.90 116.94 114.10 1lkj h PHE 89 Ca 0.02 0.00 -0.24 0.00 2.80 0.00 0.00 57.97 60.55 1lkj h PHE 89 Cb 0.64 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.80 1lkj h PHE 89 CO 0.09 0.03 -0.96 -0.22 -0.60 0.00 0.00 178.31 176.65 1lkj h LYS 90 N 0.00 0.59 -0.34 1.51 1.63 -0.83 -2.92 116.57 116.20 1lkj h LYS 90 Ca -0.00 -0.60 -0.01 0.00 -0.85 0.00 0.00 60.65 59.19 1lkj h LYS 90 Cb 0.06 0.16 -0.02 0.00 -0.60 0.00 0.00 32.23 31.83 1lkj h LYS 90 CO 0.00 1.21 0.16 0.28 -3.45 0.00 0.00 179.45 177.66 1lkj h VAL 91 N 0.34 1.16 -0.33 2.00 2.07 -0.90 -0.58 116.25 120.01 1lkj h VAL 91 Ca -0.10 -0.46 -0.04 0.00 0.82 0.00 0.00 66.70 66.93 1lkj h VAL 91 Cb 1.59 0.84 -0.02 0.00 -1.52 0.00 0.00 31.29 32.19 1lkj h VAL 91 CO 0.18 0.17 0.05 -0.26 0.02 0.00 0.00 177.57 177.73 1lkj h PHE 92 N 0.41 0.50 0.00 1.57 -1.00 -1.55 -1.47 116.94 115.41 1lkj h PHE 92 Ca 0.12 -0.04 0.00 0.00 2.81 0.00 0.00 57.97 60.86 1lkj h PHE 92 Cb 0.12 -0.15 0.00 0.00 3.61 0.00 0.00 35.95 39.53 1lkj h PHE 92 CO -0.02 0.47 -0.10 -3.47 -1.61 0.00 0.00 178.31 173.58 1lkj n ASP 93 N -4.32 0.10 0.00 2.17 2.03 -0.97 -4.93 116.55 110.63 1lkj n ASP 93 Ca 0.02 0.36 0.00 0.00 0.52 0.00 0.00 54.79 55.68 1lkj n ASP 93 Cb 0.20 -0.36 0.00 0.00 -0.72 0.00 0.00 41.12 40.25 1lkj n ASP 93 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 1lkj n LYS 94 N -1.50 0.00 -1.32 -0.67 3.00 -0.26 -1.95 118.16 115.45 1lkj n LYS 94 Ca 0.07 0.00 -0.04 0.00 -0.00 0.00 0.00 58.31 58.34 1lkj n LYS 94 Cb 0.34 0.00 -0.03 0.00 0.00 0.00 0.00 35.03 35.34 1lkj n LYS 94 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.40 177.49 1lkj n ASN 95 N 1.35 -0.50 -2.13 3.14 4.13 -1.26 -4.83 115.26 115.15 1lkj n ASN 95 Ca 0.00 -2.02 -0.22 0.00 1.68 0.00 0.00 54.58 54.02 1lkj n ASN 95 Cb 0.00 0.17 0.02 0.00 -1.54 0.00 0.00 39.78 38.43 1lkj n ASN 95 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1lkj n GLY 96 N -0.04 4.42 5.07 7.41 0.00 -0.83 -4.91 105.19 116.31 1lkj n GLY 96 Ca -0.18 -1.49 0.00 0.00 0.00 0.00 0.00 46.02 44.35 1lkj n GLY 96 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1lkj n ASP 97 N 0.32 0.00 -2.67 1.61 -0.08 -1.26 -2.74 116.55 111.73 1lkj n ASP 97 Ca 0.40 0.00 -0.04 0.00 -1.51 0.00 0.00 54.79 53.63 1lkj n ASP 97 Cb 0.57 0.00 0.04 0.00 2.34 0.00 0.00 41.12 44.07 1lkj n ASP 97 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1lkj n GLY 98 N 0.00 -0.49 2.90 0.27 0.00 -1.26 -4.99 105.19 101.61 1lkj n GLY 98 Ca 0.00 0.16 -0.16 0.00 0.00 0.00 0.00 46.02 46.03 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 -2.13 1.71 0.10 0.99 1.43 -1.11 -1.68 118.68 117.99 1lkj s LEU 99 Ca 0.11 -0.06 -0.09 0.00 -1.03 0.00 0.00 54.13 53.06 1lkj s LEU 99 Cb 0.18 -0.22 0.00 0.00 0.03 0.00 0.00 46.19 46.18 1lkj s LEU 99 CO -0.07 -0.00 0.21 0.27 0.23 0.00 0.00 176.35 176.99 1lkj s ILE 100 N 0.31 0.13 0.63 -0.59 -4.36 0.05 -4.77 121.20 112.60 1lkj s ILE 100 Ca -0.03 -1.15 -0.11 0.00 -0.26 0.00 0.00 60.65 59.10 1lkj s ILE 100 Cb -0.06 -1.37 -0.03 0.00 1.25 0.00 0.00 42.46 42.25 1lkj s ILE 100 CO -0.01 -0.60 1.04 -0.55 0.24 0.00 0.00 174.94 175.06 1lkj s SER 101 N -2.87 6.12 0.50 4.36 0.15 -1.26 0.60 113.70 121.30 1lkj s SER 101 Ca 0.06 1.43 0.24 0.00 0.70 0.00 0.00 55.95 58.38 1lkj s SER 101 Cb 0.05 -2.45 1.31 0.00 -1.71 0.00 0.00 66.02 63.22 1lkj s SER 101 CO -0.10 -0.94 1.92 0.00 1.20 0.00 0.00 173.24 175.32 1lkj h ALA 102 N -0.37 2.50 0.48 5.45 0.00 -1.94 -1.56 119.26 123.81 1lkj h ALA 102 Ca -0.44 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.43 1lkj h ALA 102 Cb 1.19 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.01 1lkj h ALA 102 CO 0.62 -0.72 -0.23 0.00 0.00 0.00 0.00 179.25 178.92 1lkj h ALA 103 N 1.64 -0.64 0.00 0.00 0.00 -2.00 -0.09 119.26 118.18 1lkj h ALA 103 Ca 0.37 -0.16 -0.03 0.00 0.00 0.00 0.00 54.91 55.09 1lkj h ALA 103 Cb 1.24 0.25 -0.00 0.00 0.00 0.00 0.00 17.79 19.28 1lkj h ALA 103 CO -0.05 -0.82 -0.16 0.93 0.00 0.00 0.00 179.25 179.14 1lkj h GLU 104 N -0.71 0.00 -0.32 0.00 4.39 -1.72 -2.27 114.58 113.96 1lkj h GLU 104 Ca -0.07 0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.47 1lkj h GLU 104 Cb 0.52 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.17 1lkj h GLU 104 CO 0.11 0.16 -0.46 1.25 -1.16 0.00 0.00 179.01 178.91 1lkj h LEU 105 N 0.00 0.91 -0.60 1.33 5.85 -0.90 -2.34 115.31 119.56 1lkj h LEU 105 Ca -0.00 -0.44 -0.14 0.00 0.84 0.00 0.00 57.88 58.13 1lkj h LEU 105 Cb 0.31 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 41.07 1lkj h LEU 105 CO 0.02 1.22 -0.41 0.50 -0.34 0.00 0.00 178.44 179.43 1lkj h LYS 106 N 0.67 0.64 -0.26 1.25 3.64 -0.51 -2.44 116.57 119.56 1lkj h LYS 106 Ca 0.04 -0.33 -0.12 0.00 -1.27 0.00 0.00 60.65 58.97 1lkj h LYS 106 Cb 1.04 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 32.86 1lkj h LYS 106 CO 0.10 0.94 -0.33 1.25 -2.27 0.00 0.00 179.45 179.14 1lkj h HIS 107 N 0.52 0.63 -0.25 1.91 2.76 -1.37 -2.48 115.15 116.88 1lkj h HIS 107 Ca 0.04 -0.16 -0.10 0.00 -2.20 0.00 0.00 60.37 57.95 1lkj h HIS 107 Cb 0.94 -0.14 -0.00 0.00 1.55 0.00 0.00 27.41 29.75 1lkj h HIS 107 CO 0.04 0.81 -0.24 0.28 -1.30 0.00 0.00 177.93 177.53 1lkj h VAL 108 N 0.47 1.31 -0.39 5.26 2.07 -1.30 -0.12 116.25 123.54 1lkj h VAL 108 Ca 0.05 -1.40 -0.03 0.00 0.82 0.00 0.00 66.70 66.15 1lkj h VAL 108 Cb 0.80 1.65 -0.02 0.00 -1.52 0.00 0.00 31.29 32.20 1lkj h VAL 108 CO 0.07 0.44 0.12 -0.07 0.02 0.00 0.00 177.57 178.14 1lkj h LEU 109 N 0.32 0.52 0.03 2.57 4.07 -1.37 -0.73 115.31 120.71 1lkj h LEU 109 Ca 0.04 -0.06 -0.23 0.00 0.08 0.00 0.00 57.88 57.71 1lkj h LEU 109 Cb 0.79 -0.13 -0.02 0.00 1.08 0.00 0.00 40.66 42.38 1lkj h LEU 109 CO 0.06 0.50 -1.06 0.74 -1.08 0.00 0.00 178.44 177.60 1lkj h THR 110 N 0.56 1.66 -0.19 0.22 2.02 -1.33 -3.13 112.91 112.73 1lkj h THR 110 Ca 0.13 -3.33 -0.15 0.00 0.77 0.00 0.00 66.41 63.83 1lkj h THR 110 Cb 0.18 2.87 0.00 0.00 -1.74 0.00 0.00 68.15 69.47 1lkj h THR 110 CO -0.01 0.96 -0.47 -1.28 0.37 0.00 0.00 175.52 175.09 1lkj h SER 111 N 0.02 0.73 0.15 4.18 0.87 -0.52 -3.04 113.55 115.94 1lkj h SER 111 Ca -0.04 -0.57 -0.02 0.00 -1.23 0.00 0.00 61.79 59.92 1lkj h SER 111 Cb 1.82 -0.21 -0.00 0.00 -0.44 0.00 0.00 62.40 63.57 1lkj h SER 111 CO 0.15 1.17 -0.10 0.40 -0.53 0.00 0.00 176.83 177.93 1lkj h ILE 112 N 0.32 0.85 0.00 2.23 2.04 -1.24 -3.46 117.51 118.25 1lkj h ILE 112 Ca -0.01 -0.36 0.00 0.00 1.00 0.00 0.00 64.86 65.50 1lkj h ILE 112 Cb 1.08 1.20 0.00 0.00 -0.74 0.00 0.00 36.82 38.36 1lkj h ILE 112 CO 0.10 0.09 0.00 0.61 0.00 0.00 0.00 178.15 178.96 1lkj n GLY 113 N -1.10 0.82 3.78 5.37 0.00 -1.15 -5.04 105.19 107.87 1lkj n GLY 113 Ca -0.03 -0.64 -0.36 0.00 0.00 0.00 0.00 46.02 45.00 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 -2.92 3.72 -1.50 1.61 0.41 -1.19 -4.91 118.70 113.92 1lkj s GLU 114 Ca 0.00 1.58 -0.09 0.00 -0.41 0.00 0.00 54.97 56.04 1lkj s GLU 114 Cb 0.00 -2.23 0.00 0.00 -1.78 0.00 0.00 34.13 30.13 1lkj s GLU 114 CO 0.00 -0.54 2.63 1.63 -0.49 0.00 0.00 175.26 178.49 1lkj n LYS 115 N -0.78 3.86 -4.03 1.61 5.02 -1.26 -4.89 118.16 117.69 1lkj n LYS 115 Ca 0.09 -2.71 -0.34 0.00 -2.02 0.00 0.00 58.31 53.33 1lkj n LYS 115 Cb 0.50 -2.82 -0.15 0.00 -0.02 0.00 0.00 35.03 32.55 1lkj n LYS 115 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1lkj s LEU 116 N -0.27 2.60 0.00 -0.35 1.43 -1.26 -5.11 118.68 115.71 1lkj s LEU 116 Ca 0.60 -0.49 -0.10 0.00 -1.03 0.00 0.00 54.13 53.11 1lkj s LEU 116 Cb 0.17 -1.63 0.14 0.00 0.03 0.00 0.00 46.19 44.90 1lkj s LEU 116 CO -0.07 -0.00 0.80 0.35 0.23 0.00 0.00 176.35 177.66 1lkj n THR 117 N 4.67 0.00 0.10 5.49 -2.24 -1.26 -4.89 114.28 116.15 1lkj n THR 117 Ca -0.19 -0.58 -0.03 0.00 -2.27 0.00 0.00 64.05 60.98 1lkj n THR 117 Cb 0.51 -1.66 0.17 0.00 -2.10 0.00 0.00 70.33 67.25 1lkj n THR 117 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 1lkj h ASP 118 N -1.14 0.19 -0.65 3.42 5.19 -1.99 -3.08 116.42 118.35 1lkj h ASP 118 Ca -0.26 -0.10 -0.04 0.00 -0.62 0.00 0.00 57.03 56.01 1lkj h ASP 118 Cb 0.73 -0.06 -0.03 0.00 0.18 0.00 0.00 39.33 40.15 1lkj h ASP 118 CO 0.18 0.70 0.27 0.00 -3.12 0.00 0.00 179.24 177.27 1lkj h ALA 119 N 1.30 0.85 0.14 3.45 0.00 -1.99 -0.87 119.26 122.15 1lkj h ALA 119 Ca 0.00 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 1lkj h ALA 119 Cb 1.00 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.54 1lkj h ALA 119 CO 0.08 0.46 -0.07 0.93 0.00 0.00 0.00 179.25 180.65 1lkj h GLU 120 N 0.92 -0.18 0.00 0.00 4.39 -1.90 -1.30 114.58 116.51 1lkj h GLU 120 Ca 0.22 0.01 -0.02 0.00 0.34 0.00 0.00 59.36 59.91 1lkj h GLU 120 Cb 0.20 0.04 -0.00 0.00 -0.10 0.00 0.00 28.75 28.89 1lkj h GLU 120 CO -0.02 -0.03 -0.09 0.28 -1.16 0.00 0.00 179.01 177.99 1lkj h VAL 121 N -0.30 0.86 -0.12 3.13 2.07 -1.45 -0.56 116.25 119.89 1lkj h VAL 121 Ca -0.02 -0.34 -0.09 0.00 0.82 0.00 0.00 66.70 67.07 1lkj h VAL 121 Cb 0.24 1.19 0.00 0.00 -1.52 0.00 0.00 31.29 31.20 1lkj h VAL 121 CO 0.03 0.09 -0.26 -0.78 0.02 0.00 0.00 177.57 176.67 1lkj h ASP 122 N 0.00 0.44 0.18 0.57 1.82 -0.65 -0.99 116.42 117.79 1lkj h ASP 122 Ca -0.00 -0.57 -0.15 0.00 -0.39 0.00 0.00 57.03 55.92 1lkj h ASP 122 Cb 0.19 -0.13 -0.01 0.00 0.68 0.00 0.00 39.33 40.06 1lkj h ASP 122 CO 0.01 0.93 -0.56 0.44 -1.61 0.00 0.00 179.24 178.45 1lkj h ASP 123 N -0.03 0.45 1.02 2.28 3.32 -0.86 -2.62 116.42 119.98 1lkj h ASP 123 Ca 0.00 -0.24 -0.10 0.00 0.02 0.00 0.00 57.03 56.71 1lkj h ASP 123 Cb 0.86 -0.13 -0.01 0.00 0.22 0.00 0.00 39.33 40.26 1lkj h ASP 123 CO 0.06 0.92 -0.47 0.24 -1.72 0.00 0.00 179.24 178.27 1lkj h MET 124 N 0.31 0.00 0.02 3.56 2.86 -1.12 -2.96 114.93 117.60 1lkj h MET 124 Ca 0.00 0.00 -0.27 0.00 -2.06 0.00 0.00 59.70 57.38 1lkj h MET 124 Cb 1.08 0.00 0.02 0.00 0.06 0.00 0.00 31.60 32.76 1lkj h MET 124 CO 0.10 0.47 -1.06 -0.07 1.06 0.00 0.00 176.91 177.40 1lkj h LEU 125 N 0.00 0.83 -0.98 1.22 3.38 -1.02 -2.15 115.31 116.59 1lkj h LEU 125 Ca -0.00 -0.69 -0.10 0.00 0.09 0.00 0.00 57.88 57.18 1lkj h LEU 125 Cb 1.10 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 41.58 1lkj h LEU 125 CO 0.06 1.49 -0.32 -0.09 0.09 0.00 0.00 178.44 179.67 1lkj h ARG 126 N 0.34 0.35 0.00 1.13 2.43 -1.47 0.82 114.38 117.98 1lkj h ARG 126 Ca -0.13 -0.14 -0.15 0.00 -0.81 0.00 0.00 59.98 58.75 1lkj h ARG 126 Cb 1.72 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 31.23 1lkj h ARG 126 CO 0.20 0.63 -0.73 1.49 -1.51 0.00 0.00 179.97 180.05 1lkj h GLU 127 N 0.30 0.00 0.00 0.20 4.57 -1.54 -3.40 114.58 114.71 1lkj h GLU 127 Ca 0.04 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.22 1lkj h GLU 127 Cb 0.71 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.30 1lkj h GLU 127 CO 0.05 0.73 -0.85 0.28 -1.18 0.00 0.00 179.01 178.04 1lkj n VAL 128 N -3.28 1.36 -1.72 0.32 0.31 -0.81 -4.89 118.33 109.62 1lkj n VAL 128 Ca 0.01 0.18 -0.42 0.00 -0.01 0.00 0.00 64.34 64.10 1lkj n VAL 128 Cb 0.83 -2.28 -0.03 0.00 -0.91 0.00 0.00 33.84 31.45 1lkj n VAL 128 CO 0.00 0.00 0.00 -0.55 -1.32 0.00 0.00 176.83 174.96 1lkj s SER 129 N -5.71 6.18 0.00 4.52 0.15 0.28 -4.79 113.70 114.33 1lkj s SER 129 Ca -0.25 2.33 0.16 0.00 0.70 0.00 0.00 55.95 58.89 1lkj s SER 129 Cb 0.03 -2.53 0.26 0.00 -1.71 0.00 0.00 66.02 62.08 1lkj s SER 129 CO 0.37 -1.32 1.08 -0.90 1.20 0.00 0.00 173.24 173.67 1lkj n ASP 130 N 8.75 0.36 0.00 5.45 5.68 -1.26 -4.60 116.55 130.93 1lkj n ASP 130 Ca 0.22 -1.95 0.00 0.00 -0.50 0.00 0.00 54.79 52.56 1lkj n ASP 130 Cb 0.43 -0.13 0.00 0.00 -1.14 0.00 0.00 41.12 40.27 1lkj n ASP 130 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1lkj n GLY 131 N 0.30 2.05 0.00 6.12 0.00 -1.26 -5.10 105.19 107.30 1lkj n GLY 131 Ca -0.03 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.90 1lkj n GLY 131 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1lkj n SER 132 N 0.00 0.00 0.00 1.61 2.88 -1.26 -5.07 113.62 111.78 1lkj n SER 132 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1lkj n SER 132 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1lkj n SER 132 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1lkj n GLY 133 N -0.61 -1.73 3.16 0.46 0.00 -1.26 -4.97 105.19 100.24 1lkj n GLY 133 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.94 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 0.76 0.07 1.61 8.01 -1.26 -4.73 118.70 123.16 1lkj s GLU 134 Ca 0.00 -1.07 -0.09 0.00 0.01 0.00 0.00 54.97 53.82 1lkj s GLU 134 Cb 0.00 0.29 -0.06 0.00 -4.31 0.00 0.00 34.13 30.05 1lkj s GLU 134 CO 0.00 -0.21 0.38 0.42 0.01 0.00 0.00 175.26 175.86 1lkj s ILE 135 N -3.89 5.13 0.06 -1.63 1.01 0.20 -4.74 121.20 117.34 1lkj s ILE 135 Ca 0.06 0.38 -0.29 0.00 0.00 0.00 0.00 60.65 60.80 1lkj s ILE 135 Cb 0.06 -3.63 -0.05 0.00 0.01 0.00 0.00 42.46 38.85 1lkj s ILE 135 CO -0.10 0.29 0.94 0.21 0.00 0.00 0.00 174.94 176.27 1lkj s ASN 136 N -1.79 7.41 0.45 3.58 3.84 -1.26 -0.77 114.94 126.39 1lkj s ASN 136 Ca 0.32 1.69 0.30 0.00 0.21 0.00 0.00 52.86 55.39 1lkj s ASN 136 Cb -0.14 -2.56 1.27 0.00 -0.55 0.00 0.00 41.25 39.27 1lkj s ASN 136 CO 0.18 -0.13 1.90 0.16 -2.79 0.00 0.00 177.10 176.42 1lkj h ILE 137 N 4.34 0.00 0.29 -5.21 3.07 -1.69 -3.18 117.51 115.13 1lkj h ILE 137 Ca -0.42 -0.37 -0.01 0.00 1.55 0.00 0.00 64.86 65.60 1lkj h ILE 137 Cb 1.21 1.27 -0.00 0.00 -0.27 0.00 0.00 36.82 39.03 1lkj h ILE 137 CO 0.73 0.00 -0.17 -0.61 -1.05 0.00 0.00 178.15 177.05 1lkj h GLN 138 N 0.00 -0.42 -0.10 0.16 -0.00 -1.92 0.84 115.11 113.67 1lkj h GLN 138 Ca 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 58.65 58.67 1lkj h GLN 138 Cb 0.42 0.10 -0.00 0.00 0.00 0.00 0.00 27.48 28.00 1lkj h GLN 138 CO 0.00 -0.28 0.04 1.96 0.00 0.00 0.00 178.83 180.55 1lkj h GLN 139 N -0.44 0.14 0.09 1.69 4.20 -1.95 0.10 115.11 118.94 1lkj h GLN 139 Ca -0.03 -0.02 -0.00 0.00 0.06 0.00 0.00 58.65 58.65 1lkj h GLN 139 Cb 0.36 -0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.12 1lkj h GLN 139 CO 0.04 0.22 -0.04 0.74 -0.67 0.00 0.00 178.83 179.12 1lkj h PHE 140 N 0.03 -0.11 0.00 2.96 0.04 -1.57 -1.12 116.94 117.17 1lkj h PHE 140 Ca 0.03 -0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.79 1lkj h PHE 140 Cb 0.13 0.04 -0.00 0.00 2.20 0.00 0.00 35.95 38.31 1lkj h PHE 140 CO -0.03 0.04 -0.04 0.00 -0.60 0.00 0.00 178.31 177.69 1lkj h ALA 141 N 0.67 1.81 -0.03 2.45 0.00 0.77 -1.69 119.26 123.24 1lkj h ALA 141 Ca -0.01 -0.03 -0.20 0.00 0.00 0.00 0.00 54.91 54.66 1lkj h ALA 141 Cb 0.20 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1lkj h ALA 141 CO 0.02 0.05 -0.84 0.00 0.00 0.00 0.00 179.25 178.48 1lkj h ALA 142 N 1.96 0.50 -0.16 0.00 0.00 -0.27 -2.57 119.26 118.73 1lkj h ALA 142 Ca -0.00 -0.67 -0.11 0.00 0.00 0.00 0.00 54.91 54.12 1lkj h ALA 142 Cb 0.07 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.80 1lkj h ALA 142 CO 0.00 0.82 -0.40 -0.07 0.00 0.00 0.00 179.25 179.61 1lkj h LEU 143 N 0.21 0.37 0.08 0.00 3.38 -0.30 0.14 115.31 119.20 1lkj h LEU 143 Ca -0.05 -0.15 -0.00 0.00 0.09 0.00 0.00 57.88 57.76 1lkj h LEU 143 Cb 1.45 -0.10 0.00 0.00 0.09 0.00 0.00 40.66 42.10 1lkj h LEU 143 CO 0.14 0.73 -0.04 -0.07 0.09 0.00 0.00 178.44 179.29 1lkj h LEU 144 N 0.29 -0.10 0.19 1.67 3.38 -1.43 -3.38 115.31 115.93 1lkj h LEU 144 Ca 0.03 -0.50 -0.01 0.00 0.09 0.00 0.00 57.88 57.49 1lkj h LEU 144 Cb 0.83 0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.61 1lkj h LEU 144 CO 0.07 0.54 -0.09 -1.28 0.09 0.00 0.00 178.44 177.76 1lkj h SER 145 N -0.82 -0.22 -0.02 -0.43 0.87 -1.49 -3.52 113.55 107.92 1lkj h SER 145 Ca -0.01 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 1lkj h SER 145 Cb 0.59 0.06 0.00 0.00 -0.44 0.00 0.00 62.40 62.61 1lkj h SER 145 CO 0.02 0.04 0.00 0.29 -0.53 0.00 0.00 176.83 176.65