#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 0.00 -0.43 -3.46 2.88 -1.26 -4.96 113.62 106.39 1lkj n SER 2 Ca 0.00 0.05 0.00 0.00 -1.33 0.00 0.00 58.87 57.59 1lkj n SER 2 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1lkj n SER 2 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1lkj n ASN 3 N -0.09 -2.68 -3.82 -3.46 5.03 -1.26 -4.69 115.26 104.29 1lkj n ASN 3 Ca 0.00 0.00 -0.24 0.00 0.87 0.00 0.00 54.58 55.21 1lkj n ASN 3 Cb 0.00 0.00 0.16 0.00 -1.02 0.00 0.00 39.78 38.92 1lkj n ASN 3 CO 0.00 0.00 0.00 0.18 -1.83 0.00 0.00 177.26 175.61 1lkj n LEU 4 N 0.00 -1.68 -4.95 3.41 4.32 -1.26 -4.98 117.00 111.86 1lkj n LEU 4 Ca 0.00 -0.32 -0.23 0.00 -0.02 0.00 0.00 56.01 55.43 1lkj n LEU 4 Cb 0.00 -0.84 0.03 0.00 -1.62 0.00 0.00 43.42 40.98 1lkj n LEU 4 CO 0.00 -3.27 0.38 0.42 -1.22 0.00 0.00 177.39 173.70 1lkj s THR 5 N -2.13 3.47 0.38 -5.08 -4.23 -1.26 -4.86 115.64 101.93 1lkj s THR 5 Ca 0.45 -0.43 0.06 0.00 -1.18 0.00 0.00 61.69 60.60 1lkj s THR 5 Cb -0.08 -3.32 0.28 0.00 1.34 0.00 0.00 72.50 70.72 1lkj s THR 5 CO 0.48 -0.25 2.00 -0.33 -0.54 0.00 0.00 174.62 175.98 1lkj h GLU 6 N 0.13 0.68 0.48 3.99 5.08 -1.94 0.15 114.58 123.15 1lkj h GLU 6 Ca -0.45 -0.04 -0.02 0.00 -1.00 0.00 0.00 59.36 57.85 1lkj h GLU 6 Cb 1.27 -0.15 0.00 0.00 0.50 0.00 0.00 28.75 30.37 1lkj h GLU 6 CO 0.57 0.45 -0.23 0.93 -1.00 0.00 0.00 179.01 179.73 1lkj h GLU 7 N 0.70 -0.62 -0.67 2.33 4.39 -1.98 0.83 114.58 119.57 1lkj h GLU 7 Ca 0.24 0.04 -0.03 0.00 0.34 0.00 0.00 59.36 59.96 1lkj h GLU 7 Cb 0.10 0.14 -0.03 0.00 -0.10 0.00 0.00 28.75 28.86 1lkj h GLU 7 CO -0.07 -0.34 0.31 1.96 -1.16 0.00 0.00 179.01 179.72 1lkj h GLN 8 N -0.82 0.96 -0.13 2.33 4.20 -1.87 -2.25 115.11 117.53 1lkj h GLN 8 Ca -0.07 -0.15 -0.11 0.00 0.06 0.00 0.00 58.65 58.39 1lkj h GLN 8 Cb 0.57 -0.17 -0.01 0.00 0.30 0.00 0.00 27.48 28.17 1lkj h GLN 8 CO 0.11 0.77 -0.40 0.82 -0.67 0.00 0.00 178.83 179.46 1lkj h ILE 9 N 0.92 1.31 -0.59 2.54 2.04 -0.63 -2.73 117.51 120.36 1lkj h ILE 9 Ca 0.23 -1.51 -0.02 0.00 1.00 0.00 0.00 64.86 64.55 1lkj h ILE 9 Cb 0.14 1.66 -0.03 0.00 -0.74 0.00 0.00 36.82 37.84 1lkj h ILE 9 CO -0.03 0.46 0.27 0.00 0.00 0.00 0.00 178.15 178.85 1lkj h ALA 10 N 1.35 1.36 -0.06 1.87 0.00 0.13 0.18 119.26 124.08 1lkj h ALA 10 Ca 0.02 -0.13 -0.03 0.00 0.00 0.00 0.00 54.91 54.77 1lkj h ALA 10 Cb 0.82 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 1lkj h ALA 10 CO 0.06 0.50 -0.09 1.49 0.00 0.00 0.00 179.25 181.21 1lkj h GLU 11 N 0.84 0.17 -0.81 0.00 4.57 -1.17 -2.56 114.58 115.61 1lkj h GLU 11 Ca 0.21 -0.10 -0.01 0.00 -1.18 0.00 0.00 59.36 58.27 1lkj h GLU 11 Cb 0.11 0.01 -0.04 0.00 -0.16 0.00 0.00 28.75 28.67 1lkj h GLU 11 CO -0.02 0.65 0.45 0.74 -1.18 0.00 0.00 179.01 179.65 1lkj h PHE 12 N -0.29 1.11 -0.86 0.92 0.04 -1.26 -2.46 116.94 114.13 1lkj h PHE 12 Ca 0.01 -0.02 0.01 0.00 2.80 0.00 0.00 57.97 60.76 1lkj h PHE 12 Cb 0.63 -0.36 -0.04 0.00 2.20 0.00 0.00 35.95 38.38 1lkj h PHE 12 CO 0.10 0.77 0.57 -0.22 -0.60 0.00 0.00 178.31 178.93 1lkj h LYS 13 N 1.13 1.13 0.54 1.51 3.64 -0.96 0.17 116.57 123.74 1lkj h LYS 13 Ca 0.29 -0.07 -0.03 0.00 -1.27 0.00 0.00 60.65 59.57 1lkj h LYS 13 Cb 0.02 -0.26 0.01 0.00 -0.41 0.00 0.00 32.23 31.59 1lkj h LYS 13 CO -0.05 0.75 -0.26 0.93 -2.27 0.00 0.00 179.45 178.55 1lkj h GLU 14 N 1.17 -0.70 -0.05 1.90 4.39 -1.02 0.21 114.58 120.48 1lkj h GLU 14 Ca 0.32 0.05 -0.05 0.00 0.34 0.00 0.00 59.36 60.01 1lkj h GLU 14 Cb -0.13 0.16 -0.01 0.00 -0.10 0.00 0.00 28.75 28.67 1lkj h GLU 14 CO -0.07 -0.46 -0.20 0.00 -1.16 0.00 0.00 179.01 177.12 1lkj h ALA 15 N -0.29 1.57 -0.17 3.43 0.00 -1.33 -2.33 119.26 120.14 1lkj h ALA 15 Ca -0.07 -0.21 -0.20 0.00 0.00 0.00 0.00 54.91 54.43 1lkj h ALA 15 Cb 0.57 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.31 1lkj h ALA 15 CO 0.12 0.31 -0.68 0.35 0.00 0.00 0.00 179.25 179.36 1lkj h PHE 16 N 0.07 0.90 0.00 0.00 3.04 -0.29 -3.11 116.94 117.55 1lkj h PHE 16 Ca 0.01 -0.36 -0.10 0.00 3.98 0.00 0.00 57.97 61.50 1lkj h PHE 16 Cb 0.41 -0.15 -0.01 0.00 2.56 0.00 0.00 35.95 38.75 1lkj h PHE 16 CO 0.00 1.16 -0.46 0.00 -2.02 0.00 0.00 178.31 177.00 1lkj h ALA 17 N 0.75 1.14 0.00 2.41 0.00 -0.23 -2.77 119.26 120.56 1lkj h ALA 17 Ca -0.02 -0.42 -0.01 0.00 0.00 0.00 0.00 54.91 54.46 1lkj h ALA 17 Cb 1.27 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.99 1lkj h ALA 17 CO 0.13 0.57 -0.05 -0.07 0.00 0.00 0.00 179.25 179.83 1lkj h LEU 18 N 0.00 0.00 -3.38 0.00 3.38 -1.35 -2.31 115.31 111.64 1lkj h LEU 18 Ca -0.00 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.71 1lkj h LEU 18 Cb 0.86 0.00 -0.17 0.00 0.09 0.00 0.00 40.66 41.44 1lkj h LEU 18 CO 0.06 0.05 -0.37 0.49 0.09 0.00 0.00 178.44 178.76 1lkj n PHE 19 N -3.88 1.31 -3.70 1.13 3.72 -1.05 -4.85 117.46 110.14 1lkj n PHE 19 Ca -0.03 -1.83 -0.27 0.00 -0.05 0.00 0.00 57.45 55.27 1lkj n PHE 19 Cb 0.14 -0.43 -0.11 0.00 -0.94 0.00 0.00 39.48 38.15 1lkj n PHE 19 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 176.76 173.24 1lkj n ASP 20 N -1.00 2.49 -3.14 4.37 -0.08 -0.87 -4.69 116.55 113.63 1lkj n ASP 20 Ca 0.33 -3.10 -0.23 0.00 -1.51 0.00 0.00 54.79 50.28 1lkj n ASP 20 Cb 0.88 -0.71 -0.05 0.00 2.34 0.00 0.00 41.12 43.59 1lkj n ASP 20 CO 0.00 0.00 0.00 2.29 0.12 0.00 0.00 177.20 179.61 1lkj n LYS 21 N 1.86 1.75 0.00 -0.67 0.00 -1.26 -4.81 118.16 115.02 1lkj n LYS 21 Ca 0.23 -3.92 0.00 0.00 -0.00 0.00 0.00 58.31 54.62 1lkj n LYS 21 Cb 0.39 -1.84 0.00 0.00 -0.00 0.00 0.00 35.03 33.58 1lkj n LYS 21 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.40 177.15 1lkj n ASP 22 N 0.38 0.00 0.00 -5.58 8.00 -1.26 -5.07 116.55 113.02 1lkj n ASP 22 Ca 0.27 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.77 1lkj n ASP 22 Cb 0.53 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.63 1lkj n ASP 22 CO 0.00 0.00 0.00 -0.46 -0.39 0.00 0.00 177.20 176.35 1lkj n ASN 23 N -1.37 0.00 0.12 -2.24 6.94 -1.26 -5.12 115.26 112.34 1lkj n ASN 23 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 54.58 54.56 1lkj n ASN 23 Cb 0.00 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.42 1lkj n ASN 23 CO 0.00 0.00 0.00 -3.20 -1.03 0.00 0.00 177.26 173.03 1lkj n ASN 24 N -1.31 -2.16 -3.01 0.53 5.15 -1.26 -5.02 115.26 108.17 1lkj n ASN 24 Ca 0.00 0.62 -0.15 0.00 -0.60 0.00 0.00 54.58 54.45 1lkj n ASN 24 Cb 0.00 2.21 -0.00 0.00 -0.53 0.00 0.00 39.78 41.46 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 -1.34 2.79 3.35 8.20 0.00 -1.26 -4.96 105.19 111.97 1lkj n GLY 25 Ca 0.00 -1.40 -0.11 0.00 0.00 0.00 0.00 46.02 44.52 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 -2.45 -0.58 0.27 1.61 0.01 -1.26 -3.29 113.70 108.01 1lkj s SER 26 Ca 0.35 1.00 0.11 0.00 1.31 0.00 0.00 55.95 58.72 1lkj s SER 26 Cb 0.37 0.91 -0.05 0.00 0.21 0.00 0.00 66.02 67.47 1lkj s SER 26 CO -0.05 -0.19 -0.12 0.27 0.41 0.00 0.00 173.24 173.56 1lkj s ILE 27 N 1.16 2.90 0.46 1.44 -4.36 -0.54 -4.81 121.20 117.44 1lkj s ILE 27 Ca -0.07 -2.16 -0.04 0.00 -0.26 0.00 0.00 60.65 58.11 1lkj s ILE 27 Cb -0.07 -2.53 -0.03 0.00 1.25 0.00 0.00 42.46 41.08 1lkj s ILE 27 CO -0.11 -0.37 0.74 -0.44 0.24 0.00 0.00 174.94 175.01 1lkj s SER 28 N -3.52 6.26 0.33 4.36 0.01 -1.26 -0.83 113.70 119.04 1lkj s SER 28 Ca 0.30 0.84 0.01 0.00 1.31 0.00 0.00 55.95 58.41 1lkj s SER 28 Cb -0.06 -2.20 0.58 0.00 0.21 0.00 0.00 66.02 64.55 1lkj s SER 28 CO 0.17 -0.54 1.97 0.77 0.41 0.00 0.00 173.24 176.03 1lkj h SER 29 N 0.31 0.81 -0.31 2.44 4.64 -1.99 -0.96 113.55 118.50 1lkj h SER 29 Ca -0.47 -0.01 0.09 0.00 -0.47 0.00 0.00 61.79 60.92 1lkj h SER 29 Cb 1.21 -0.19 -0.01 0.00 -0.31 0.00 0.00 62.40 63.09 1lkj h SER 29 CO 0.62 0.57 0.29 -1.28 -0.87 0.00 0.00 176.83 176.15 1lkj h SER 30 N 0.95 0.00 0.11 4.97 0.87 -1.98 0.12 113.55 118.59 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 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.96 1lkj h SER 30 CO -0.08 0.00 -1.51 -0.62 -0.53 0.00 0.00 176.83 174.09 1lkj n GLU 31 N -3.97 0.41 0.06 2.24 1.02 -0.44 -4.41 120.64 115.55 1lkj n GLU 31 Ca 0.05 -0.10 -0.11 0.00 -0.02 0.00 0.00 57.16 56.98 1lkj n GLU 31 Cb 0.45 -1.54 -0.05 0.00 -0.02 0.00 0.00 31.44 30.28 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 -0.29 -1.29 -4.62 5.85 -0.17 0.28 115.31 115.06 1lkj h LEU 32 Ca 0.00 0.04 0.04 0.00 0.84 0.00 0.00 57.88 58.80 1lkj h LEU 32 Cb 0.81 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.92 1lkj h LEU 32 CO 0.00 -0.15 0.50 0.00 -0.34 0.00 0.00 178.44 178.45 1lkj h ALA 33 N 0.77 1.57 -0.29 1.25 0.00 -1.77 -1.59 119.26 119.21 1lkj h ALA 33 Ca 0.03 -0.03 -0.13 0.00 0.00 0.00 0.00 54.91 54.78 1lkj h ALA 33 Cb 0.23 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 1lkj h ALA 33 CO -0.09 0.34 -0.36 1.15 0.00 0.00 0.00 179.25 180.29 1lkj h THR 34 N 0.90 1.29 -0.62 0.00 2.02 -1.59 -2.56 112.91 112.35 1lkj h THR 34 Ca 0.31 -1.51 -0.04 0.00 0.77 0.00 0.00 66.41 65.94 1lkj h THR 34 Cb 0.09 1.45 -0.03 0.00 -1.74 0.00 0.00 68.15 67.92 1lkj h THR 34 CO -0.09 0.49 0.23 0.58 0.37 0.00 0.00 175.52 177.10 1lkj h VAL 35 N 0.55 1.22 -0.29 3.16 2.07 0.01 -2.25 116.25 120.72 1lkj h VAL 35 Ca 0.05 -0.72 -0.15 0.00 0.82 0.00 0.00 66.70 66.71 1lkj h VAL 35 Cb 0.87 0.50 -0.01 0.00 -1.52 0.00 0.00 31.29 31.13 1lkj h VAL 35 CO 0.08 0.28 -0.42 0.24 0.02 0.00 0.00 177.57 177.77 1lkj h MET 36 N 0.90 0.72 -0.62 1.57 2.86 -1.27 -1.27 114.93 117.82 1lkj h MET 36 Ca 0.21 -0.39 -0.04 0.00 -2.06 0.00 0.00 59.70 57.42 1lkj h MET 36 Cb 0.20 0.02 -0.03 0.00 0.06 0.00 0.00 31.60 31.84 1lkj h MET 36 CO -0.02 1.01 0.23 0.00 1.06 0.00 0.00 176.91 179.19 1lkj h ARG 37 N 0.59 0.92 0.03 1.72 3.08 -1.04 0.20 114.38 119.87 1lkj h ARG 37 Ca 0.04 -0.15 -0.21 0.00 0.07 0.00 0.00 59.98 59.72 1lkj h ARG 37 Cb 0.97 -0.16 -0.02 0.00 0.08 0.00 0.00 29.97 30.85 1lkj h ARG 37 CO 0.09 0.76 -0.99 0.77 -1.07 0.00 0.00 179.97 179.53 1lkj h SER 38 N 0.90 0.18 0.69 7.04 0.02 -1.29 -3.16 113.55 117.93 1lkj h SER 38 Ca 0.21 -0.17 -0.02 0.00 -0.84 0.00 0.00 61.79 60.96 1lkj h SER 38 Cb 0.20 -0.06 -0.00 0.00 0.14 0.00 0.00 62.40 62.68 1lkj h SER 38 CO -0.02 1.06 -0.11 -0.07 -1.14 0.00 0.00 176.83 176.55 1lkj h LEU 39 N 0.05 0.00 0.00 5.07 3.38 -0.83 -3.45 115.31 119.53 1lkj h LEU 39 Ca -0.05 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.92 1lkj h LEU 39 Cb 1.68 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.43 1lkj h LEU 39 CO 0.14 0.11 0.00 0.61 0.09 0.00 0.00 178.44 179.40 1lkj n GLY 40 N -0.26 1.51 3.58 0.83 0.00 -0.86 -5.09 105.19 104.90 1lkj n GLY 40 Ca -0.01 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.74 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 2.19 -0.40 0.99 1.43 0.64 -5.00 118.68 118.53 1lkj s LEU 41 Ca 0.00 -1.58 0.04 0.00 -1.03 0.00 0.00 54.13 51.56 1lkj s LEU 41 Cb 0.00 -0.41 0.31 0.00 0.03 0.00 0.00 46.19 46.12 1lkj s LEU 41 CO 0.00 -0.80 1.21 -1.54 0.23 0.00 0.00 176.35 175.44 1lkj n SER 42 N -1.14 -1.89 -4.76 2.29 3.41 -1.26 -4.06 113.62 106.21 1lkj n SER 42 Ca -0.09 -2.74 -0.40 0.00 -0.26 0.00 0.00 58.87 55.37 1lkj n SER 42 Cb 0.66 1.49 -0.04 0.00 -0.26 0.00 0.00 64.21 66.06 1lkj n SER 42 CO 0.00 0.00 0.00 -2.16 -0.16 0.00 0.00 175.04 172.72 1lkj s PRO 43 N 0.23 4.57 1.13 4.33 0.04 -1.26 -5.02 135.00 139.03 1lkj s PRO 43 Ca 0.23 1.90 -0.13 0.00 0.04 0.00 0.00 61.00 63.05 1lkj s PRO 43 Cb 0.27 -3.17 0.27 0.00 0.04 0.00 0.00 34.50 31.91 1lkj s PRO 43 CO -0.14 0.11 1.04 -1.12 0.04 0.00 0.00 177.00 176.93 1lkj s SER 44 N -0.74 1.26 0.55 6.66 0.01 -1.26 -4.67 113.70 115.51 1lkj s SER 44 Ca 0.46 1.48 0.23 0.00 1.31 0.00 0.00 55.95 59.42 1lkj s SER 44 Cb -0.34 -2.23 1.48 0.00 0.21 0.00 0.00 66.02 65.14 1lkj s SER 44 CO 0.43 -4.02 2.13 -0.08 0.41 0.00 0.00 173.24 172.12 1lkj h GLU 45 N -2.50 0.00 -0.30 12.44 4.81 -2.00 -1.68 114.58 125.35 1lkj h GLU 45 Ca -0.60 0.00 -0.09 0.00 -0.13 0.00 0.00 59.36 58.53 1lkj h GLU 45 Cb 1.33 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.70 1lkj h GLU 45 CO 0.51 0.00 -0.18 0.00 -0.73 0.00 0.00 179.01 178.61 1lkj h ALA 46 N 1.91 0.43 -0.54 2.92 0.00 -2.00 -2.09 119.26 119.88 1lkj h ALA 46 Ca 0.06 -0.35 -0.06 0.00 0.00 0.00 0.00 54.91 54.56 1lkj h ALA 46 Cb 0.27 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 17.94 1lkj h ALA 46 CO -0.00 0.36 0.10 0.93 0.00 0.00 0.00 179.25 180.64 1lkj h GLU 47 N 0.41 0.89 -0.79 0.00 5.08 -1.64 -2.62 114.58 115.91 1lkj h GLU 47 Ca 0.06 -0.23 -0.03 0.00 -1.00 0.00 0.00 59.36 58.16 1lkj h GLU 47 Cb 0.72 -0.11 -0.04 0.00 0.50 0.00 0.00 28.75 29.82 1lkj h GLU 47 CO 0.05 0.86 0.37 0.28 -1.00 0.00 0.00 179.01 179.57 1lkj h VAL 48 N 0.79 1.25 -0.72 3.13 2.07 -1.39 -2.53 116.25 118.84 1lkj h VAL 48 Ca 0.17 -0.71 -0.01 0.00 0.82 0.00 0.00 66.70 66.96 1lkj h VAL 48 Cb 0.39 0.25 -0.03 0.00 -1.52 0.00 0.00 31.29 30.37 1lkj h VAL 48 CO 0.01 0.30 0.42 -1.13 0.02 0.00 0.00 177.57 177.19 1lkj h ASN 49 N 1.13 0.89 -0.09 0.57 -0.73 -1.11 -0.07 115.58 116.16 1lkj h ASN 49 Ca 0.27 -0.08 0.01 0.00 1.87 0.00 0.00 56.30 58.37 1lkj h ASN 49 Cb 0.13 -0.23 -0.01 0.00 0.27 0.00 0.00 38.32 38.49 1lkj h ASN 49 CO -0.03 0.71 0.04 -0.78 -0.37 0.00 0.00 177.43 177.00 1lkj h ASP 50 N 0.99 0.06 -0.38 1.15 1.82 -1.10 0.21 116.42 119.16 1lkj h ASP 50 Ca 0.26 0.01 -0.03 0.00 -0.39 0.00 0.00 57.03 56.87 1lkj h ASP 50 Cb 0.00 -0.00 -0.02 0.00 0.68 0.00 0.00 39.33 39.99 1lkj h ASP 50 CO -0.04 0.05 0.12 -0.07 -1.61 0.00 0.00 179.24 177.68 1lkj h LEU 51 N 0.09 0.56 -1.64 2.28 4.07 -1.24 -2.38 115.31 117.05 1lkj h LEU 51 Ca 0.04 -0.20 -0.04 0.00 0.08 0.00 0.00 57.88 57.75 1lkj h LEU 51 Cb 0.01 -0.15 -0.01 0.00 1.08 0.00 0.00 40.66 41.60 1lkj h LEU 51 CO -0.03 0.61 -0.20 0.24 -1.08 0.00 0.00 178.44 177.98 1lkj h MET 52 N 0.47 0.00 -0.39 1.13 2.86 -0.77 -2.42 114.93 115.81 1lkj h MET 52 Ca 0.12 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.66 1lkj h MET 52 Cb 0.25 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.90 1lkj h MET 52 CO -0.00 0.20 -0.17 -0.97 1.06 0.00 0.00 176.91 177.02 1lkj h ASN 53 N 0.00 0.83 0.42 1.22 -1.24 -0.09 0.84 115.58 117.56 1lkj h ASN 53 Ca -0.00 -0.40 -0.11 0.00 0.71 0.00 0.00 56.30 56.50 1lkj h ASN 53 Cb 0.38 -0.23 -0.01 0.00 0.73 0.00 0.00 38.32 39.19 1lkj h ASN 53 CO 0.03 1.04 -0.48 -0.08 -1.29 0.00 0.00 177.43 176.65 1lkj h GLU 54 N 0.62 0.07 0.00 6.67 4.81 -1.11 -3.33 114.58 122.31 1lkj h GLU 54 Ca 0.09 -0.04 -0.09 0.00 -0.13 0.00 0.00 59.36 59.20 1lkj h GLU 54 Cb 0.72 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.09 1lkj h GLU 54 CO 0.05 0.53 -0.70 0.82 -0.73 0.00 0.00 179.01 178.99 1lkj h ILE 55 N 0.06 0.46 0.00 2.32 2.04 -1.27 -3.39 117.51 117.72 1lkj h ILE 55 Ca 0.00 -1.53 -0.58 0.00 1.00 0.00 0.00 64.86 63.75 1lkj h ILE 55 Cb 0.87 1.06 0.05 0.00 -0.74 0.00 0.00 36.82 38.05 1lkj h ILE 55 CO 0.07 0.16 2.27 -0.67 0.00 0.00 0.00 178.15 179.97 1lkj n ASP 56 N -4.57 2.78 0.00 1.72 2.03 0.29 -4.67 116.55 114.13 1lkj n ASP 56 Ca -0.16 -2.59 -0.00 0.00 0.52 0.00 0.00 54.79 52.56 1lkj n ASP 56 Cb 0.41 -1.06 -0.00 0.00 -0.72 0.00 0.00 41.12 39.75 1lkj n ASP 56 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 1lkj h VAL 57 N 4.31 0.00 -0.12 5.18 2.07 -1.78 -3.45 116.25 122.46 1lkj h VAL 57 Ca 0.41 -0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.93 1lkj h VAL 57 Cb 0.56 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.33 1lkj h VAL 57 CO 1.85 0.00 0.00 -0.67 0.02 0.00 0.00 177.57 178.77 1lkj n ASP 58 N -2.02 0.00 -0.69 0.57 -0.08 -1.26 -4.90 116.55 108.17 1lkj n ASP 58 Ca -0.00 0.00 0.05 0.00 -1.51 0.00 0.00 54.79 53.33 1lkj n ASP 58 Cb 0.00 0.00 0.15 0.00 2.34 0.00 0.00 41.12 43.61 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 5.00 0.80 3.64 0.27 0.00 -1.26 -4.86 105.19 108.78 1lkj n GLY 59 Ca 0.00 -0.36 -0.07 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.89 -0.33 -0.30 1.61 3.84 -1.26 -5.15 114.94 112.46 1lkj s ASN 60 Ca 0.22 0.62 -0.06 0.00 0.21 0.00 0.00 52.86 53.85 1lkj s ASN 60 Cb 0.13 0.62 0.19 0.00 -0.55 0.00 0.00 41.25 41.63 1lkj s ASN 60 CO 0.14 -0.12 0.84 -2.28 -2.79 0.00 0.00 177.10 172.89 1lkj s HIS 61 N 0.07 -1.06 0.16 0.43 2.46 -1.26 -4.73 115.29 111.37 1lkj s HIS 61 Ca 0.04 0.94 -0.28 0.00 0.47 0.00 0.00 55.06 56.24 1lkj s HIS 61 Cb -0.05 0.30 -0.08 0.00 -0.13 0.00 0.00 32.58 32.63 1lkj s HIS 61 CO -0.08 -0.59 0.87 -0.65 -2.47 0.00 0.00 174.74 171.81 1lkj s GLN 62 N 2.91 4.68 -0.24 2.88 1.11 -1.26 -4.57 119.66 125.17 1lkj s GLN 62 Ca 0.12 1.31 -0.20 0.00 0.01 0.00 0.00 55.36 56.61 1lkj s GLN 62 Cb -0.10 -3.30 -0.02 0.00 -1.01 0.00 0.00 33.01 28.57 1lkj s GLN 62 CO -0.18 0.44 0.60 0.42 0.01 0.00 0.00 175.29 176.58 1lkj s ILE 63 N -0.78 5.02 0.47 1.08 1.01 -0.01 -4.87 121.20 123.12 1lkj s ILE 63 Ca 0.40 1.09 -0.05 0.00 0.00 0.00 0.00 60.65 62.09 1lkj s ILE 63 Cb -0.24 -3.91 -0.03 0.00 0.01 0.00 0.00 42.46 38.29 1lkj s ILE 63 CO 0.28 0.07 0.77 -1.61 0.00 0.00 0.00 174.94 174.45 1lkj s GLU 64 N 2.25 3.51 0.58 2.79 2.02 -1.26 -1.47 118.70 127.12 1lkj s GLU 64 Ca 0.26 0.15 0.28 0.00 0.02 0.00 0.00 54.97 55.67 1lkj s GLU 64 Cb -0.16 -2.40 1.59 0.00 0.10 0.00 0.00 34.13 33.27 1lkj s GLU 64 CO 0.09 -0.19 2.06 0.35 0.02 0.00 0.00 175.26 177.59 1lkj h PHE 65 N 0.25 0.00 0.05 1.61 3.57 -1.97 0.18 116.94 120.63 1lkj h PHE 65 Ca -0.47 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.03 1lkj h PHE 65 Cb 1.21 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.95 1lkj h PHE 65 CO 0.57 0.00 -0.02 1.03 -2.23 0.00 0.00 178.31 177.66 1lkj h SER 66 N 0.00 -0.05 -0.16 0.41 0.87 -1.92 -2.29 113.55 110.41 1lkj h SER 66 Ca 0.12 -0.52 -0.10 0.00 -1.23 0.00 0.00 61.79 60.06 1lkj h SER 66 Cb 0.62 0.01 -0.01 0.00 -0.44 0.00 0.00 62.40 62.58 1lkj h SER 66 CO -0.00 0.51 -0.20 -0.33 -0.53 0.00 0.00 176.83 176.28 1lkj h GLU 67 N -0.64 0.59 0.06 2.24 5.08 -1.74 -2.59 114.58 117.59 1lkj h GLU 67 Ca -0.01 -0.21 -0.00 0.00 -1.00 0.00 0.00 59.36 58.14 1lkj h GLU 67 Cb 0.57 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.78 1lkj h GLU 67 CO 0.01 0.76 -0.03 0.35 -1.00 0.00 0.00 179.01 179.10 1lkj h PHE 68 N 0.53 -0.08 -0.75 4.33 3.57 -1.02 -0.67 116.94 122.85 1lkj h PHE 68 Ca 0.08 -0.00 0.03 0.00 3.53 0.00 0.00 57.97 61.61 1lkj h PHE 68 Cb 0.64 0.03 -0.04 0.00 2.79 0.00 0.00 35.95 39.37 1lkj h PHE 68 CO 0.03 0.05 0.49 -0.07 -2.23 0.00 0.00 178.31 176.58 1lkj h LEU 69 N -0.19 0.79 -0.15 0.59 3.38 -1.33 -0.59 115.31 117.80 1lkj h LEU 69 Ca -0.01 -0.01 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 1lkj h LEU 69 Cb 0.17 -0.18 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 1lkj h LEU 69 CO 0.01 0.54 -0.02 0.00 0.09 0.00 0.00 178.44 179.07 1lkj h ALA 70 N 1.56 0.20 -0.62 1.53 0.00 -1.10 -0.89 119.26 119.95 1lkj h ALA 70 Ca 0.30 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 1lkj h ALA 70 Cb 0.04 -0.05 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 1lkj h ALA 70 CO -0.08 -0.07 0.33 -0.07 0.00 0.00 0.00 179.25 179.35 1lkj h LEU 71 N -0.00 0.79 -0.67 0.00 3.38 -0.65 -2.41 115.31 115.75 1lkj h LEU 71 Ca 0.04 -0.11 -0.05 0.00 0.09 0.00 0.00 57.88 57.85 1lkj h LEU 71 Cb 0.42 -0.20 -0.03 0.00 0.09 0.00 0.00 40.66 40.94 1lkj h LEU 71 CO 0.01 0.67 0.21 0.24 0.09 0.00 0.00 178.44 179.66 1lkj h MET 72 N 0.85 1.04 -0.84 1.13 2.86 -1.05 -2.51 114.93 116.42 1lkj h MET 72 Ca 0.22 -0.23 0.04 0.00 -2.06 0.00 0.00 59.70 57.68 1lkj h MET 72 Cb 0.07 -0.15 -0.05 0.00 0.06 0.00 0.00 31.60 31.53 1lkj h MET 72 CO -0.03 0.91 0.55 1.03 1.06 0.00 0.00 176.91 180.42 1lkj h SER 73 N 0.97 0.88 -0.38 1.22 0.87 -0.79 0.20 113.55 116.51 1lkj h SER 73 Ca 0.21 -0.01 -0.08 0.00 -1.23 0.00 0.00 61.79 60.69 1lkj h SER 73 Cb 0.30 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 62.05 1lkj h SER 73 CO -0.01 0.59 -0.07 0.03 -0.53 0.00 0.00 176.83 176.85 1lkj h ARG 74 N 1.01 0.72 -0.34 2.24 3.08 -1.04 -1.37 114.38 118.68 1lkj h ARG 74 Ca 0.34 -0.27 -0.14 0.00 0.07 0.00 0.00 59.98 59.98 1lkj h ARG 74 Cb 0.08 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.08 1lkj h ARG 74 CO -0.11 0.86 -0.35 1.96 -1.07 0.00 0.00 179.97 181.26 1lkj h GLN 75 N 0.53 0.84 0.00 0.04 4.20 -0.98 -2.91 115.11 116.82 1lkj h GLN 75 Ca 0.10 -0.44 -0.04 0.00 0.06 0.00 0.00 58.65 58.32 1lkj h GLN 75 Cb 0.57 0.02 -0.01 0.00 0.30 0.00 0.00 27.48 28.36 1lkj h GLN 75 CO 0.03 1.08 -0.21 -0.07 -0.67 0.00 0.00 178.83 178.99 1lkj h LEU 76 N 0.62 0.00-10.19 1.46 3.38 -0.58 -3.44 115.31 106.57 1lkj h LEU 76 Ca 0.05 0.00 -0.54 0.00 0.09 0.00 0.00 57.88 57.49 1lkj h LEU 76 Cb 0.93 0.00 0.17 0.00 0.09 0.00 0.00 40.66 41.85 1lkj h LEU 76 CO 0.09 0.21 0.37 -0.75 0.09 0.00 0.00 178.44 178.45 1lkj s LYS 77 N -4.20 1.84 -0.30 1.13 2.20 -0.52 -5.02 119.74 114.87 1lkj s LYS 77 Ca -0.03 1.78 -0.04 0.00 -0.36 0.00 0.00 55.97 57.32 1lkj s LYS 77 Cb 0.14 -1.80 0.19 0.00 -1.51 0.00 0.00 37.83 34.85 1lkj s LYS 77 CO 0.65 -2.06 0.84 -1.12 -0.36 0.00 0.00 175.35 173.29 1lkj s SER 78 N -2.07 -0.96 -0.05 1.43 0.01 -1.26 -5.01 113.70 105.78 1lkj s SER 78 Ca 0.74 0.22 -0.04 0.00 1.31 0.00 0.00 55.95 58.18 1lkj s SER 78 Cb -0.29 1.65 0.01 0.00 0.21 0.00 0.00 66.02 67.60 1lkj s SER 78 CO 0.48 -0.18 0.12 0.21 0.41 0.00 0.00 173.24 174.29 1lkj s ASN 79 N 2.90 -0.13 -0.45 2.44 2.47 -1.26 -5.11 114.94 115.81 1lkj s ASN 79 Ca 0.17 0.24 0.05 0.00 0.42 0.00 0.00 52.86 53.74 1lkj s ASN 79 Cb -0.07 0.25 0.19 0.00 -1.45 0.00 0.00 41.25 40.16 1lkj s ASN 79 CO -0.22 -0.05 0.74 -1.81 -3.72 0.00 0.00 177.10 172.04 1lkj s ASP 80 N 0.04 -1.32 0.08 -4.21 1.01 -1.26 -5.02 116.67 105.99 1lkj s ASP 80 Ca -0.00 -1.18 -0.15 0.00 0.71 0.00 0.00 52.55 51.93 1lkj s ASP 80 Cb -0.01 1.71 -0.16 0.00 1.01 0.00 0.00 42.92 45.48 1lkj s ASP 80 CO 0.00 -0.09 1.29 0.28 0.21 0.00 0.00 175.17 176.86 1lkj h SER 81 N 5.71 0.80 0.54 0.27 0.02 -1.99 -2.55 113.55 116.35 1lkj h SER 81 Ca 0.05 -0.62 -0.03 0.00 -0.84 0.00 0.00 61.79 60.35 1lkj h SER 81 Cb 1.15 -0.24 0.01 0.00 0.14 0.00 0.00 62.40 63.46 1lkj h SER 81 CO 0.03 1.28 -0.26 -0.08 -1.14 0.00 0.00 176.83 176.67 1lkj h GLU 82 N 0.37 -0.69 -0.19 3.45 4.81 -1.95 -2.55 114.58 117.83 1lkj h GLU 82 Ca -0.03 0.05 0.06 0.00 -0.13 0.00 0.00 59.36 59.30 1lkj h GLU 82 Cb 1.24 0.16 -0.01 0.00 0.63 0.00 0.00 28.75 30.77 1lkj h GLU 82 CO 0.13 -0.40 0.18 1.96 -0.73 0.00 0.00 179.01 180.15 1lkj h GLN 83 N -0.89 0.00 -0.24 1.92 1.08 -1.98 -1.62 115.11 113.37 1lkj h GLN 83 Ca -0.07 0.00 -0.06 0.00 -1.45 0.00 0.00 58.65 57.07 1lkj h GLN 83 Cb 0.61 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.04 1lkj h GLN 83 CO 0.12 0.00 -0.07 0.93 -0.95 0.00 0.00 178.83 178.86 1lkj h GLU 84 N 0.00 0.48 -0.26 1.46 4.39 -1.09 0.54 114.58 120.10 1lkj h GLU 84 Ca 0.09 -0.19 -0.02 0.00 0.34 0.00 0.00 59.36 59.58 1lkj h GLU 84 Cb 0.45 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.06 1lkj h GLU 84 CO -0.00 0.71 0.07 -0.07 -1.16 0.00 0.00 179.01 178.56 1lkj h LEU 85 N 0.22 0.39 -1.27 1.33 3.38 -0.92 0.14 115.31 118.59 1lkj h LEU 85 Ca 0.06 -0.22 -0.07 0.00 0.09 0.00 0.00 57.88 57.74 1lkj h LEU 85 Cb 0.54 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.17 1lkj h LEU 85 CO 0.03 0.51 -0.29 -0.07 0.09 0.00 0.00 178.44 178.70 1lkj h LEU 86 N 0.25 0.12 -0.08 1.67 3.38 -1.43 -2.34 115.31 116.88 1lkj h LEU 86 Ca 0.08 -0.04 -0.17 0.00 0.09 0.00 0.00 57.88 57.85 1lkj h LEU 86 Cb 0.27 -0.03 0.01 0.00 0.09 0.00 0.00 40.66 40.99 1lkj h LEU 86 CO -0.00 0.41 -0.61 -0.33 0.09 0.00 0.00 178.44 178.00 1lkj h GLU 87 N 0.11 0.55 -0.60 1.13 4.39 -0.55 -2.26 114.58 117.36 1lkj h GLU 87 Ca 0.02 -0.49 -0.02 0.00 0.34 0.00 0.00 59.36 59.21 1lkj h GLU 87 Cb 0.58 0.11 -0.03 0.00 -0.10 0.00 0.00 28.75 29.31 1lkj h GLU 87 CO 0.04 1.12 0.31 0.00 -1.16 0.00 0.00 179.01 179.32 1lkj h ALA 88 N 0.44 0.77 -0.42 3.43 0.00 -0.82 -1.50 119.26 121.16 1lkj h ALA 88 Ca -0.05 -0.11 -0.10 0.00 0.00 0.00 0.00 54.91 54.64 1lkj h ALA 88 Cb 1.27 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 18.81 1lkj h ALA 88 CO 0.12 0.30 -0.15 0.74 0.00 0.00 0.00 179.25 180.27 1lkj h PHE 89 N 0.81 0.88 -0.49 0.00 0.04 -1.47 -2.69 116.94 114.02 1lkj h PHE 89 Ca 0.21 -0.18 -0.08 0.00 2.80 0.00 0.00 57.97 60.73 1lkj h PHE 89 Cb 0.08 -0.22 -0.02 0.00 2.20 0.00 0.00 35.95 37.99 1lkj h PHE 89 CO -0.01 0.89 -0.00 0.87 -0.60 0.00 0.00 178.31 179.46 1lkj h LYS 90 N 0.71 0.81 -0.31 1.51 1.57 -1.01 -2.76 116.57 117.09 1lkj h LYS 90 Ca 0.11 -0.22 -0.03 0.00 -1.87 0.00 0.00 60.65 58.63 1lkj h LYS 90 Cb 0.65 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.85 1lkj h LYS 90 CO 0.05 0.82 0.06 0.28 -0.57 0.00 0.00 179.45 180.09 1lkj h VAL 91 N 0.76 1.23 0.00 0.50 2.07 -1.05 -2.44 116.25 117.32 1lkj h VAL 91 Ca 0.15 -0.78 -0.00 0.00 0.82 0.00 0.00 66.70 66.88 1lkj h VAL 91 Cb 0.46 1.15 -0.00 0.00 -1.52 0.00 0.00 31.29 31.38 1lkj h VAL 91 CO 0.02 0.26 -0.02 -0.26 0.02 0.00 0.00 177.57 177.59 1lkj h PHE 92 N 0.34 0.00 -3.20 1.57 -1.00 -1.32 -3.43 116.94 109.90 1lkj h PHE 92 Ca 0.09 0.00 -0.42 0.00 2.81 0.00 0.00 57.97 60.45 1lkj h PHE 92 Cb 0.33 0.00 0.21 0.00 3.61 0.00 0.00 35.95 40.10 1lkj h PHE 92 CO 0.02 0.02 -0.02 0.34 -1.61 0.00 0.00 178.31 177.06 1lkj s ASP 93 N -6.16 0.47 -0.00 2.17 2.15 -0.92 -5.00 116.67 109.38 1lkj s ASP 93 Ca -0.05 1.32 -0.00 0.00 0.43 0.00 0.00 52.55 54.25 1lkj s ASP 93 Cb 0.15 -2.03 -0.00 0.00 -0.30 0.00 0.00 42.92 40.74 1lkj s ASP 93 CO 0.55 -4.48 -0.00 1.17 -0.17 0.00 0.00 175.17 172.24 1lkj n LYS 94 N -5.09 0.01 -0.05 4.34 3.00 -1.26 -4.86 118.16 114.24 1lkj n LYS 94 Ca 0.05 0.09 -0.02 0.00 -0.00 0.00 0.00 58.31 58.43 1lkj n LYS 94 Cb 0.56 -0.60 -0.01 0.00 0.00 0.00 0.00 35.03 34.98 1lkj n LYS 94 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.40 176.49 1lkj h ASN 95 N -0.01 0.00 0.00 3.14 4.21 -1.95 -3.49 115.58 117.48 1lkj h ASN 95 Ca 0.00 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.51 1lkj h ASN 95 Cb 0.01 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 37.21 1lkj h ASN 95 CO 0.00 0.50 0.00 0.61 -1.29 0.00 0.00 177.43 177.25 1lkj n GLY 96 N 1.75 0.00 0.03 2.83 0.00 -1.26 -5.06 105.19 103.47 1lkj n GLY 96 Ca -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 45.97 1lkj n GLY 96 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1lkj n ASP 97 N 0.00 3.69 0.00 1.61 8.00 -1.26 -5.06 116.55 123.52 1lkj n ASP 97 Ca 0.00 -0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.50 1lkj n ASP 97 Cb 0.00 0.53 0.00 0.00 -0.02 0.00 0.00 41.12 41.63 1lkj n ASP 97 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1lkj n GLY 98 N 2.75 0.70 2.75 0.44 0.00 -1.26 -4.96 105.19 105.61 1lkj n GLY 98 Ca -0.09 -0.77 -0.18 0.00 0.00 0.00 0.00 46.02 44.98 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 -0.17 0.16 0.99 1.43 -1.26 -4.04 118.68 115.79 1lkj s LEU 99 Ca 0.00 -0.51 0.06 0.00 -1.03 0.00 0.00 54.13 52.64 1lkj s LEU 99 Cb 0.00 0.45 -0.04 0.00 0.03 0.00 0.00 46.19 46.63 1lkj s LEU 99 CO 0.00 -0.36 -0.12 0.27 0.23 0.00 0.00 176.35 176.36 1lkj s ILE 100 N 2.35 1.40 0.62 -0.59 -4.36 -1.05 -4.67 121.20 114.90 1lkj s ILE 100 Ca 0.09 -2.05 -0.11 0.00 -0.26 0.00 0.00 60.65 58.31 1lkj s ILE 100 Cb -0.15 -1.86 -0.04 0.00 1.25 0.00 0.00 42.46 41.67 1lkj s ILE 100 CO -0.24 -0.63 1.03 -0.55 0.24 0.00 0.00 174.94 174.79 1lkj s SER 101 N -3.09 6.19 0.42 4.36 0.15 -1.26 -0.47 113.70 119.99 1lkj s SER 101 Ca 0.17 1.41 0.16 0.00 0.70 0.00 0.00 55.95 58.39 1lkj s SER 101 Cb 0.00 -2.45 1.05 0.00 -1.71 0.00 0.00 66.02 62.91 1lkj s SER 101 CO 0.03 -0.90 1.91 0.00 1.20 0.00 0.00 173.24 175.48 1lkj h ALA 102 N -0.34 2.12 -0.31 5.45 0.00 -1.94 -0.58 119.26 123.66 1lkj h ALA 102 Ca -0.44 0.00 -0.02 0.00 0.00 0.00 0.00 54.91 54.45 1lkj h ALA 102 Cb 1.19 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.91 1lkj h ALA 102 CO 0.62 -0.33 0.12 0.00 0.00 0.00 0.00 179.25 179.65 1lkj h ALA 103 N 1.64 0.40 -0.04 0.00 0.00 -1.92 -0.20 119.26 119.14 1lkj h ALA 103 Ca 0.38 -0.13 -0.10 0.00 0.00 0.00 0.00 54.91 55.06 1lkj h ALA 103 Cb 0.88 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 1lkj h ALA 103 CO -0.13 0.01 -0.45 0.93 0.00 0.00 0.00 179.25 179.61 1lkj h GLU 104 N 0.34 0.10 -0.20 0.00 5.08 -1.58 -2.42 114.58 115.91 1lkj h GLU 104 Ca 0.10 -0.05 -0.17 0.00 -1.00 0.00 0.00 59.36 58.24 1lkj h GLU 104 Cb 0.20 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.45 1lkj h GLU 104 CO -0.01 0.54 -0.59 1.25 -1.00 0.00 0.00 179.01 179.21 1lkj h LEU 105 N 0.09 0.73 -0.43 1.33 6.46 -0.80 -2.48 115.31 120.20 1lkj h LEU 105 Ca 0.00 -0.40 -0.16 0.00 -0.12 0.00 0.00 57.88 57.20 1lkj h LEU 105 Cb 0.84 -0.21 -0.01 0.00 -0.73 0.00 0.00 40.66 40.55 1lkj h LEU 105 CO 0.06 1.15 -0.42 0.50 -0.62 0.00 0.00 178.44 179.11 1lkj h LYS 106 N 0.49 0.85 -0.31 1.25 3.64 -0.87 -2.33 116.57 119.28 1lkj h LYS 106 Ca 0.00 -0.46 -0.10 0.00 -1.27 0.00 0.00 60.65 58.82 1lkj h LYS 106 Cb 1.16 0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.99 1lkj h LYS 106 CO 0.12 1.10 -0.21 1.25 -2.27 0.00 0.00 179.45 179.44 1lkj h HIS 107 N 0.69 0.65 -0.32 1.91 2.76 -1.41 -2.40 115.15 117.01 1lkj h HIS 107 Ca 0.05 -0.13 -0.18 0.00 -2.20 0.00 0.00 60.37 57.91 1lkj h HIS 107 Cb 1.00 -0.16 -0.00 0.00 1.55 0.00 0.00 27.41 29.80 1lkj h HIS 107 CO 0.06 0.75 -0.49 0.28 -1.30 0.00 0.00 177.93 177.23 1lkj h VAL 108 N 0.52 1.27 -0.09 5.26 2.07 -1.35 -1.58 116.25 122.36 1lkj h VAL 108 Ca 0.08 -1.67 -0.07 0.00 0.82 0.00 0.00 66.70 65.87 1lkj h VAL 108 Cb 0.64 1.55 -0.01 0.00 -1.52 0.00 0.00 31.29 31.95 1lkj h VAL 108 CO 0.05 0.55 -0.25 -0.07 0.02 0.00 0.00 177.57 177.87 1lkj h LEU 109 N 0.70 0.15 0.12 2.57 4.07 -1.27 -1.96 115.31 119.68 1lkj h LEU 109 Ca 0.03 -0.04 -0.28 0.00 0.08 0.00 0.00 57.88 57.67 1lkj h LEU 109 Cb 1.10 -0.04 0.01 0.00 1.08 0.00 0.00 40.66 42.81 1lkj h LEU 109 CO 0.11 0.40 -1.25 0.74 -1.08 0.00 0.00 178.44 177.36 1lkj h THR 110 N 0.14 1.45 -0.51 0.22 2.02 -1.31 -3.24 112.91 111.68 1lkj h THR 110 Ca 0.02 -2.94 -0.12 0.00 0.77 0.00 0.00 66.41 64.14 1lkj h THR 110 Cb 0.52 2.91 -0.02 0.00 -1.74 0.00 0.00 68.15 69.82 1lkj h THR 110 CO 0.04 0.86 -0.16 0.28 0.37 0.00 0.00 175.52 176.91 1lkj h SER 111 N 0.10 1.02 0.10 4.18 0.02 -1.06 -2.72 113.55 115.19 1lkj h SER 111 Ca -0.15 -0.37 -0.02 0.00 -0.84 0.00 0.00 61.79 60.41 1lkj h SER 111 Cb 1.97 -0.28 -0.00 0.00 0.14 0.00 0.00 62.40 64.22 1lkj h SER 111 CO 0.21 1.16 -0.07 0.40 -1.14 0.00 0.00 176.83 177.39 1lkj h ILE 112 N 0.87 0.91 -1.00 3.27 2.04 -1.45 -3.46 117.51 118.70 1lkj h ILE 112 Ca 0.13 -0.26 -0.02 0.00 1.00 0.00 0.00 64.86 65.70 1lkj h ILE 112 Cb 0.73 1.15 0.01 0.00 -0.74 0.00 0.00 36.82 37.96 1lkj h ILE 112 CO 0.06 0.07 -0.04 0.61 0.00 0.00 0.00 178.15 178.85 1lkj n GLY 113 N -1.24 0.74 0.06 5.37 0.00 -1.03 -4.92 105.19 104.17 1lkj n GLY 113 Ca -0.03 -0.68 0.09 0.00 0.00 0.00 0.00 46.02 45.40 1lkj n GLY 113 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1lkj n GLU 114 N -0.84 0.09 -3.67 1.61 -0.58 -1.24 -4.88 120.64 111.13 1lkj n GLU 114 Ca -0.00 0.34 -0.23 0.00 -0.42 0.00 0.00 57.16 56.85 1lkj n GLU 114 Cb 0.51 -1.67 0.05 0.00 -0.57 0.00 0.00 31.44 29.76 1lkj n GLU 114 CO 0.00 0.00 0.00 1.17 -0.48 0.00 0.00 177.13 177.82 1lkj n LYS 115 N -1.83 -5.91 -3.58 3.49 4.81 -1.26 -4.96 118.16 108.93 1lkj n LYS 115 Ca 0.03 0.70 -0.36 0.00 -0.87 0.00 0.00 58.31 57.80 1lkj n LYS 115 Cb 0.18 -5.51 -0.08 0.00 0.02 0.00 0.00 35.03 29.64 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 -6.84 4.19 0.85 3.14 1.43 -1.26 -5.07 118.68 115.12 1lkj s LEU 116 Ca 0.24 0.35 -0.12 0.00 -1.03 0.00 0.00 54.13 53.57 1lkj s LEU 116 Cb -0.11 -2.28 0.11 0.00 0.03 0.00 0.00 46.19 43.94 1lkj s LEU 116 CO 0.79 0.07 1.17 0.42 0.23 0.00 0.00 176.35 179.03 1lkj s THR 117 N 0.77 2.12 0.53 5.49 -4.23 -1.26 -4.83 115.64 114.23 1lkj s THR 117 Ca 0.13 0.05 0.22 0.00 -1.18 0.00 0.00 61.69 60.90 1lkj s THR 117 Cb -0.13 -2.28 0.29 0.00 1.34 0.00 0.00 72.50 71.72 1lkj s THR 117 CO 0.04 -0.04 2.16 0.44 -0.54 0.00 0.00 174.62 176.67 1lkj h ASP 118 N -1.34 0.00 0.36 3.99 3.32 -2.00 -1.24 116.42 119.51 1lkj h ASP 118 Ca -0.45 0.00 -0.07 0.00 0.02 0.00 0.00 57.03 56.53 1lkj h ASP 118 Cb 1.28 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.82 1lkj h ASP 118 CO 0.44 0.04 -0.34 0.00 -1.72 0.00 0.00 179.24 177.66 1lkj h ALA 119 N 1.96 1.42 0.06 3.45 0.00 -1.99 -1.27 119.26 122.88 1lkj h ALA 119 Ca -0.00 -0.31 -0.00 0.00 0.00 0.00 0.00 54.91 54.59 1lkj h ALA 119 Cb 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1lkj h ALA 119 CO 0.00 0.43 -0.03 0.93 0.00 0.00 0.00 179.25 180.59 1lkj h GLU 120 N 0.00 -0.07 0.00 0.00 4.39 -1.56 -2.50 114.58 114.84 1lkj h GLU 120 Ca -0.00 0.00 -0.04 0.00 0.34 0.00 0.00 59.36 59.66 1lkj h GLU 120 Cb 0.61 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 29.27 1lkj h GLU 120 CO 0.04 0.48 -0.21 0.28 -1.16 0.00 0.00 179.01 178.45 1lkj h VAL 121 N -0.69 1.04 -0.41 3.13 2.07 -1.49 -1.95 116.25 117.95 1lkj h VAL 121 Ca -0.01 -0.75 -0.15 0.00 0.82 0.00 0.00 66.70 66.61 1lkj h VAL 121 Cb 0.59 1.42 -0.01 0.00 -1.52 0.00 0.00 31.29 31.77 1lkj h VAL 121 CO 0.01 0.21 -0.34 0.44 0.02 0.00 0.00 177.57 177.91 1lkj h ASP 122 N 0.00 1.01 0.73 0.57 3.32 -1.21 -0.57 116.42 120.27 1lkj h ASP 122 Ca -0.00 -0.45 -0.13 0.00 0.02 0.00 0.00 57.03 56.47 1lkj h ASP 122 Cb 0.40 -0.28 -0.02 0.00 0.22 0.00 0.00 39.33 39.65 1lkj h ASP 122 CO 0.03 1.25 -0.61 -0.78 -1.72 0.00 0.00 179.24 177.41 1lkj h ASP 123 N 0.79 0.00 0.23 6.45 3.58 -1.04 -2.68 116.42 123.74 1lkj h ASP 123 Ca 0.07 0.00 -0.29 0.00 0.42 0.00 0.00 57.03 57.23 1lkj h ASP 123 Cb 0.94 0.00 0.02 0.00 1.72 0.00 0.00 39.33 42.01 1lkj h ASP 123 CO 0.09 0.61 -1.23 0.24 -2.88 0.00 0.00 179.24 176.07 1lkj h MET 124 N 0.00 0.55 -0.54 0.28 2.86 -1.22 -2.36 114.93 114.50 1lkj h MET 124 Ca -0.01 -0.75 -0.08 0.00 -2.06 0.00 0.00 59.70 56.80 1lkj h MET 124 Cb 1.14 0.25 -0.02 0.00 0.06 0.00 0.00 31.60 33.03 1lkj h MET 124 CO 0.08 1.33 0.01 -0.07 1.06 0.00 0.00 176.91 179.32 1lkj h LEU 125 N 0.24 0.92 -0.62 1.22 3.38 -1.09 0.36 115.31 119.72 1lkj h LEU 125 Ca -0.17 -0.30 -0.15 0.00 0.09 0.00 0.00 57.88 57.34 1lkj h LEU 125 Cb 1.91 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 42.40 1lkj h LEU 125 CO 0.23 1.00 -0.62 -0.09 0.09 0.00 0.00 178.44 179.04 1lkj h ARG 126 N 0.82 0.25 0.19 1.13 2.43 -1.56 0.21 114.38 117.85 1lkj h ARG 126 Ca 0.15 -0.18 -0.31 0.00 -0.81 0.00 0.00 59.98 58.84 1lkj h ARG 126 Cb 0.52 0.03 0.03 0.00 -0.42 0.00 0.00 29.97 30.12 1lkj h ARG 126 CO 0.03 0.79 -1.35 1.49 -1.51 0.00 0.00 179.97 179.41 1lkj h GLU 127 N 0.18 0.46 0.00 0.20 4.22 -1.22 -3.38 114.58 115.05 1lkj h GLU 127 Ca -0.01 -0.75 -0.01 0.00 0.08 0.00 0.00 59.36 58.67 1lkj h GLU 127 Cb 1.13 0.27 -0.00 0.00 0.50 0.00 0.00 28.75 30.66 1lkj h GLU 127 CO 0.10 1.35 -0.09 0.28 -2.18 0.00 0.00 179.01 178.46 1lkj h VAL 128 N 0.15 0.78 -4.05 0.32 2.07 -0.28 -3.46 116.25 111.78 1lkj h VAL 128 Ca -0.20 -1.61 -0.52 0.00 0.82 0.00 0.00 66.70 65.19 1lkj h VAL 128 Cb 2.05 1.49 0.10 0.00 -1.52 0.00 0.00 31.29 33.40 1lkj h VAL 128 CO 0.24 0.26 0.51 -0.55 0.02 0.00 0.00 177.57 178.05 1lkj s SER 129 N -5.90 5.64 -0.10 0.57 0.15 0.75 -4.95 113.70 109.85 1lkj s SER 129 Ca -0.10 2.43 0.20 0.00 0.70 0.00 0.00 55.95 59.18 1lkj s SER 129 Cb -0.01 -2.61 0.43 0.00 -1.71 0.00 0.00 66.02 62.13 1lkj s SER 129 CO 0.32 -1.29 1.18 -0.90 1.20 0.00 0.00 173.24 173.75 1lkj n ASP 130 N -1.00 1.44 -0.59 5.45 5.75 -1.26 -4.70 116.55 121.64 1lkj n ASP 130 Ca 0.10 -2.69 0.00 0.00 -0.01 0.00 0.00 54.79 52.20 1lkj n ASP 130 Cb 0.48 -0.39 0.00 0.00 -1.03 0.00 0.00 41.12 40.18 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 -0.15 0.65 1.09 6.12 0.00 -1.26 -5.01 105.19 106.63 1lkj n GLY 131 Ca 0.12 -0.40 0.00 0.00 0.00 0.00 0.00 46.02 45.74 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 -0.04 0.15 0.00 1.61 2.88 -1.26 -5.07 113.62 111.89 1lkj n SER 132 Ca 0.00 0.03 0.00 0.00 -1.33 0.00 0.00 58.87 57.57 1lkj n SER 132 Cb 0.36 -0.04 0.00 0.00 -0.75 0.00 0.00 64.21 63.78 1lkj n SER 132 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1lkj n GLY 133 N 2.94 3.76 3.81 0.46 0.00 -1.26 -5.10 105.19 109.80 1lkj n GLY 133 Ca 0.00 -0.98 -0.27 0.00 0.00 0.00 0.00 46.02 44.77 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 2.97 0.01 1.61 8.01 -1.26 -3.54 118.70 126.50 1lkj s GLU 134 Ca 0.00 -0.79 0.03 0.00 0.01 0.00 0.00 54.97 54.22 1lkj s GLU 134 Cb 0.00 -2.71 -0.01 0.00 -4.31 0.00 0.00 34.13 27.10 1lkj s GLU 134 CO 0.00 0.51 -0.09 0.42 0.01 0.00 0.00 175.26 176.11 1lkj s ILE 135 N -1.67 0.71 0.27 -1.63 1.01 0.38 -4.90 121.20 115.37 1lkj s ILE 135 Ca 0.31 -0.53 -0.27 0.00 0.00 0.00 0.00 60.65 60.16 1lkj s ILE 135 Cb -0.11 -0.63 -0.09 0.00 0.01 0.00 0.00 42.46 41.65 1lkj s ILE 135 CO 0.24 0.10 0.92 0.54 0.00 0.00 0.00 174.94 176.73 1lkj s ASN 136 N -0.48 7.46 0.29 3.58 2.20 -1.26 -2.53 114.94 124.20 1lkj s ASN 136 Ca 0.02 1.85 0.25 0.00 -0.94 0.00 0.00 52.86 54.04 1lkj s ASN 136 Cb -0.05 -2.58 0.66 0.00 -2.00 0.00 0.00 41.25 37.29 1lkj s ASN 136 CO -0.00 0.05 1.72 0.16 -2.94 0.00 0.00 177.10 176.10 1lkj h ILE 137 N 2.90 0.00 -0.02 0.54 3.07 -1.94 -3.27 117.51 118.79 1lkj h ILE 137 Ca -0.46 -0.65 0.00 0.00 1.55 0.00 0.00 64.86 65.31 1lkj h ILE 137 Cb 1.20 1.64 -0.00 0.00 -0.27 0.00 0.00 36.82 39.38 1lkj h ILE 137 CO 0.66 0.00 -0.00 1.56 -1.05 0.00 0.00 178.15 179.32 1lkj h GLN 138 N 0.00 0.00 -0.23 0.16 4.20 -1.92 0.89 115.11 118.21 1lkj h GLN 138 Ca 0.00 -0.00 -0.16 0.00 0.06 0.00 0.00 58.65 58.55 1lkj h GLN 138 Cb 0.82 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.59 1lkj h GLN 138 CO 0.00 0.00 -0.50 1.96 -0.67 0.00 0.00 178.83 179.62 1lkj h GLN 139 N 0.00 0.63 -0.20 1.46 1.08 -1.99 -1.66 115.11 114.43 1lkj h GLN 139 Ca 0.01 -0.37 -0.13 0.00 -1.45 0.00 0.00 58.65 56.70 1lkj h GLN 139 Cb 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 27.48 27.47 1lkj h GLN 139 CO -0.02 0.99 -0.38 0.74 -0.95 0.00 0.00 178.83 179.21 1lkj h PHE 140 N 0.50 0.76 -0.03 2.96 0.04 -1.55 -1.90 116.94 117.72 1lkj h PHE 140 Ca 0.02 -0.27 -0.08 0.00 2.80 0.00 0.00 57.97 60.43 1lkj h PHE 140 Cb 1.05 -0.14 -0.01 0.00 2.20 0.00 0.00 35.95 39.04 1lkj h PHE 140 CO 0.05 1.03 -0.37 0.00 -0.60 0.00 0.00 178.31 178.41 1lkj h ALA 141 N 0.60 1.33 -0.00 2.45 0.00 0.82 -2.60 119.26 121.86 1lkj h ALA 141 Ca 0.01 -0.35 -0.20 0.00 0.00 0.00 0.00 54.91 54.37 1lkj h ALA 141 Cb 0.98 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 1lkj h ALA 141 CO 0.08 0.49 -0.88 0.00 0.00 0.00 0.00 179.25 178.94 1lkj h ALA 142 N 1.58 0.50 -0.38 0.00 0.00 -1.22 -1.66 119.26 118.07 1lkj h ALA 142 Ca 0.00 -0.71 -0.13 0.00 0.00 0.00 0.00 54.91 54.07 1lkj h ALA 142 Cb 0.68 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 1lkj h ALA 142 CO 0.05 0.89 -0.29 -0.07 0.00 0.00 0.00 179.25 179.83 1lkj h LEU 143 N 0.14 0.86 0.03 0.00 3.38 -1.07 -3.34 115.31 115.31 1lkj h LEU 143 Ca -0.05 -0.34 -0.00 0.00 0.09 0.00 0.00 57.88 57.57 1lkj h LEU 143 Cb 1.50 -0.24 0.00 0.00 0.09 0.00 0.00 40.66 42.02 1lkj h LEU 143 CO 0.14 1.09 -0.01 -0.07 0.09 0.00 0.00 178.44 179.67 1lkj h LEU 144 N 0.70 -0.03 -1.40 1.67 3.38 -1.49 -3.48 115.31 114.66 1lkj h LEU 144 Ca 0.08 0.00 -0.47 0.00 0.09 0.00 0.00 57.88 57.59 1lkj h LEU 144 Cb 0.83 0.01 -0.02 0.00 0.09 0.00 0.00 40.66 41.57 1lkj h LEU 144 CO 0.07 0.29 -0.81 -0.24 0.09 0.00 0.00 178.44 177.84 1lkj n SER 145 N -3.82 -2.78 0.00 -0.43 2.88 -0.63 -5.12 113.62 103.72 1lkj n SER 145 Ca -0.00 -0.84 0.00 0.00 -1.33 0.00 0.00 58.87 56.69 1lkj n SER 145 Cb 0.02 -3.74 0.00 0.00 -0.75 0.00 0.00 64.21 59.73 1lkj n SER 145 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10