#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 1.02 -3.60 -3.46 3.41 -1.26 -5.09 113.62 104.65 1lkj n SER 2 Ca 0.00 -2.42 -0.07 0.00 -0.26 0.00 0.00 58.87 56.12 1lkj n SER 2 Cb 0.00 -0.33 -0.02 0.00 -0.26 0.00 0.00 64.21 63.60 1lkj n SER 2 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 1lkj s ASN 3 N -2.08 -0.30 0.08 4.04 2.47 -1.26 -5.13 114.94 112.76 1lkj s ASN 3 Ca 0.28 -0.15 -0.31 0.00 0.42 0.00 0.00 52.86 53.09 1lkj s ASN 3 Cb 0.30 0.43 -0.07 0.00 -1.45 0.00 0.00 41.25 40.47 1lkj s ASN 3 CO -0.10 -0.74 1.29 -0.76 -3.72 0.00 0.00 177.10 173.07 1lkj s LEU 4 N -2.67 4.37 0.86 3.21 1.43 -1.26 -5.02 118.68 119.60 1lkj s LEU 4 Ca 0.08 2.16 -0.11 0.00 -1.03 0.00 0.00 54.13 55.22 1lkj s LEU 4 Cb -0.01 -3.58 0.16 0.00 0.03 0.00 0.00 46.19 42.78 1lkj s LEU 4 CO -0.05 -0.56 1.20 0.42 0.23 0.00 0.00 176.35 177.59 1lkj s THR 5 N 1.14 2.06 0.30 5.49 -4.23 -1.26 -4.79 115.64 114.35 1lkj s THR 5 Ca 0.61 -0.17 -0.01 0.00 -1.18 0.00 0.00 61.69 60.94 1lkj s THR 5 Cb -0.33 -2.89 0.22 0.00 1.34 0.00 0.00 72.50 70.84 1lkj s THR 5 CO 0.29 0.00 1.92 -0.33 -0.54 0.00 0.00 174.62 175.97 1lkj h GLU 6 N -1.21 0.94 -0.34 3.99 5.08 -1.98 -0.80 114.58 120.25 1lkj h GLU 6 Ca -0.43 -0.10 -0.04 0.00 -1.00 0.00 0.00 59.36 57.79 1lkj h GLU 6 Cb 1.26 -0.19 -0.01 0.00 0.50 0.00 0.00 28.75 30.31 1lkj h GLU 6 CO 0.43 0.70 0.06 0.93 -1.00 0.00 0.00 179.01 180.13 1lkj h GLU 7 N 0.95 0.57 -0.44 2.33 4.39 -1.99 0.04 114.58 120.43 1lkj h GLU 7 Ca 0.24 -0.15 -0.08 0.00 0.34 0.00 0.00 59.36 59.70 1lkj h GLU 7 Cb 0.04 -0.07 -0.01 0.00 -0.10 0.00 0.00 28.75 28.60 1lkj h GLU 7 CO -0.04 0.65 -0.05 1.96 -1.16 0.00 0.00 179.01 180.36 1lkj h GLN 8 N 0.41 0.81 -0.09 2.33 4.20 -1.84 -2.49 115.11 118.44 1lkj h GLN 8 Ca 0.10 -0.29 -0.09 0.00 0.06 0.00 0.00 58.65 58.44 1lkj h GLN 8 Cb 0.35 -0.06 -0.01 0.00 0.30 0.00 0.00 27.48 28.06 1lkj h GLN 8 CO 0.01 0.90 -0.34 0.82 -0.67 0.00 0.00 178.83 179.55 1lkj h ILE 9 N 0.65 1.27 -0.37 2.54 2.04 -1.06 -2.72 117.51 119.86 1lkj h ILE 9 Ca 0.12 -1.30 -0.12 0.00 1.00 0.00 0.00 64.86 64.55 1lkj h ILE 9 Cb 0.57 1.59 -0.01 0.00 -0.74 0.00 0.00 36.82 38.22 1lkj h ILE 9 CO 0.03 0.39 -0.26 0.00 0.00 0.00 0.00 178.15 178.31 1lkj h ALA 10 N 1.50 0.85 -0.09 1.87 0.00 -0.75 -2.11 119.26 120.53 1lkj h ALA 10 Ca 0.02 -0.39 -0.02 0.00 0.00 0.00 0.00 54.91 54.53 1lkj h ALA 10 Cb 0.68 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.32 1lkj h ALA 10 CO 0.05 0.64 -0.01 1.49 0.00 0.00 0.00 179.25 181.41 1lkj h GLU 11 N 0.66 0.17 -0.75 0.00 4.57 -1.19 -2.62 114.58 115.41 1lkj h GLU 11 Ca 0.09 -0.06 -0.01 0.00 -1.18 0.00 0.00 59.36 58.20 1lkj h GLU 11 Cb 0.77 -0.01 -0.04 0.00 -0.16 0.00 0.00 28.75 29.32 1lkj h GLU 11 CO 0.06 0.47 0.45 0.74 -1.18 0.00 0.00 179.01 179.54 1lkj h PHE 12 N -0.15 0.99 -0.65 0.92 0.04 -1.47 -2.36 116.94 114.26 1lkj h PHE 12 Ca 0.02 -0.00 -0.01 0.00 2.80 0.00 0.00 57.97 60.79 1lkj h PHE 12 Cb 0.40 -0.32 -0.03 0.00 2.20 0.00 0.00 35.95 38.19 1lkj h PHE 12 CO 0.05 0.66 0.38 -0.22 -0.60 0.00 0.00 178.31 178.58 1lkj h LYS 13 N 1.03 0.88 0.36 1.51 3.64 -1.27 0.27 116.57 123.00 1lkj h LYS 13 Ca 0.27 -0.09 -0.02 0.00 -1.27 0.00 0.00 60.65 59.55 1lkj h LYS 13 Cb -0.03 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 31.61 1lkj h LYS 13 CO -0.05 0.64 -0.17 0.93 -2.27 0.00 0.00 179.45 178.53 1lkj h GLU 14 N 0.88 -0.46 -0.57 1.90 4.39 -1.05 0.26 114.58 119.94 1lkj h GLU 14 Ca 0.23 0.03 -0.05 0.00 0.34 0.00 0.00 59.36 59.91 1lkj h GLU 14 Cb -0.01 0.10 -0.03 0.00 -0.10 0.00 0.00 28.75 28.72 1lkj h GLU 14 CO -0.04 -0.27 0.15 0.00 -1.16 0.00 0.00 179.01 177.69 1lkj h ALA 15 N 0.08 1.20 -0.38 3.43 0.00 -1.33 -2.31 119.26 119.95 1lkj h ALA 15 Ca -0.05 -0.20 -0.10 0.00 0.00 0.00 0.00 54.91 54.56 1lkj h ALA 15 Cb 0.41 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1lkj h ALA 15 CO 0.08 0.55 -0.15 0.35 0.00 0.00 0.00 179.25 180.08 1lkj h PHE 16 N 0.83 0.88 0.00 0.00 3.04 -0.23 -2.84 116.94 118.63 1lkj h PHE 16 Ca 0.18 -0.21 -0.03 0.00 3.98 0.00 0.00 57.97 61.89 1lkj h PHE 16 Cb 0.28 -0.21 -0.00 0.00 2.56 0.00 0.00 35.95 38.58 1lkj h PHE 16 CO 0.02 0.94 -0.15 0.00 -2.02 0.00 0.00 178.31 177.10 1lkj h ALA 17 N 0.81 1.65 -0.08 2.41 0.00 -0.21 -1.79 119.26 122.05 1lkj h ALA 17 Ca 0.09 -0.14 -0.03 0.00 0.00 0.00 0.00 54.91 54.83 1lkj h ALA 17 Cb 0.69 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.45 1lkj h ALA 17 CO 0.05 0.19 -0.11 -0.07 0.00 0.00 0.00 179.25 179.31 1lkj h LEU 18 N 0.00 0.11 -3.20 0.00 3.38 -1.16 -2.64 115.31 111.80 1lkj h LEU 18 Ca -0.00 -0.02 -0.07 0.00 0.09 0.00 0.00 57.88 57.88 1lkj h LEU 18 Cb 0.28 -0.03 -0.04 0.00 0.09 0.00 0.00 40.66 40.97 1lkj h LEU 18 CO 0.02 0.24 -0.11 0.49 0.09 0.00 0.00 178.44 179.17 1lkj n PHE 19 N -4.34 0.65 -0.33 1.13 3.72 -0.75 -5.02 117.46 112.52 1lkj n PHE 19 Ca -0.02 -1.27 0.00 0.00 -0.05 0.00 0.00 57.45 56.12 1lkj n PHE 19 Cb 0.22 -0.34 0.00 0.00 -0.94 0.00 0.00 39.48 38.43 1lkj n PHE 19 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 176.76 176.31 1lkj n ASP 20 N -1.03 -0.07 -0.00 4.37 5.75 -0.75 -4.39 116.55 120.43 1lkj n ASP 20 Ca 0.24 -0.33 -0.00 0.00 -0.01 0.00 0.00 54.79 54.70 1lkj n ASP 20 Cb 0.86 0.00 -0.00 0.00 -1.03 0.00 0.00 41.12 40.95 1lkj n ASP 20 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1lkj n LYS 21 N -0.39 0.75 0.05 0.11 4.76 -1.26 -4.91 118.16 117.27 1lkj n LYS 21 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 1lkj n LYS 21 Cb 0.00 -1.00 0.00 0.00 -1.84 0.00 0.00 35.03 32.19 1lkj n LYS 21 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1lkj n ASP 22 N -2.41 -0.97 0.00 4.39 2.03 -1.26 -5.05 116.55 113.28 1lkj n ASP 22 Ca -0.00 0.22 0.00 0.00 0.52 0.00 0.00 54.79 55.53 1lkj n ASP 22 Cb 0.50 1.25 0.00 0.00 -0.72 0.00 0.00 41.12 42.15 1lkj n ASP 22 CO 0.00 0.00 0.00 -3.20 -1.92 0.00 0.00 177.20 172.08 1lkj n ASN 23 N -2.69 0.00 0.05 1.67 4.05 -1.26 -4.94 115.26 112.14 1lkj n ASN 23 Ca 0.00 0.00 0.21 0.00 0.45 0.00 0.00 54.58 55.24 1lkj n ASN 23 Cb 0.00 0.00 0.73 0.00 1.23 0.00 0.00 39.78 41.74 1lkj n ASN 23 CO 0.00 0.00 0.00 -1.13 -3.05 0.00 0.00 177.26 173.08 1lkj h ASN 24 N 0.00 0.00 -2.33 1.20 -1.24 -2.02 -3.46 115.58 107.73 1lkj h ASN 24 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.01 1lkj h ASN 24 Cb 0.00 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.05 1lkj h ASN 24 CO 0.00 0.00 0.00 0.61 -1.29 0.00 0.00 177.43 176.75 1lkj n GLY 25 N -1.53 -2.23 3.15 1.57 0.00 -1.26 -4.82 105.19 100.06 1lkj n GLY 25 Ca 0.09 -0.44 0.04 0.00 0.00 0.00 0.00 46.02 45.71 1lkj n GLY 25 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1lkj s SER 26 N 0.00 -1.49 0.08 1.61 1.04 -1.26 -4.05 113.70 109.63 1lkj s SER 26 Ca 0.00 0.53 0.05 0.00 0.48 0.00 0.00 55.95 57.01 1lkj s SER 26 Cb 0.00 2.09 -0.04 0.00 0.10 0.00 0.00 66.02 68.17 1lkj s SER 26 CO 0.00 -0.28 -0.01 0.27 0.98 0.00 0.00 173.24 174.20 1lkj s ILE 27 N 2.85 3.95 0.59 -1.02 -4.36 -0.58 -4.12 121.20 118.51 1lkj s ILE 27 Ca 0.16 -0.97 -0.12 0.00 -0.26 0.00 0.00 60.65 59.45 1lkj s ILE 27 Cb -0.12 -2.86 -0.05 0.00 1.25 0.00 0.00 42.46 40.67 1lkj s ILE 27 CO -0.23 0.15 1.01 -0.55 0.24 0.00 0.00 174.94 175.56 1lkj s SER 28 N -2.19 6.33 0.52 4.36 0.15 -1.26 0.29 113.70 121.90 1lkj s SER 28 Ca 0.24 1.44 0.19 0.00 0.70 0.00 0.00 55.95 58.52 1lkj s SER 28 Cb -0.12 -2.47 1.33 0.00 -1.71 0.00 0.00 66.02 63.05 1lkj s SER 28 CO 0.17 -0.78 2.14 0.28 1.20 0.00 0.00 173.24 176.24 1lkj h SER 29 N 0.03 0.00 0.13 5.45 0.02 -1.96 -1.18 113.55 116.04 1lkj h SER 29 Ca -0.45 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.48 1lkj h SER 29 Cb 1.19 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.73 1lkj h SER 29 CO 0.62 0.03 -0.09 0.77 -1.14 0.00 0.00 176.83 177.02 1lkj h SER 30 N 0.00 0.00 0.47 3.07 4.64 -1.92 -1.83 113.55 117.99 1lkj h SER 30 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1lkj h SER 30 Cb 0.07 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.16 1lkj h SER 30 CO 0.00 0.09 -1.01 -0.62 -0.87 0.00 0.00 176.83 174.42 1lkj n GLU 31 N -4.19 0.30 -0.01 4.77 1.02 -0.48 -4.32 120.64 117.73 1lkj n GLU 31 Ca -0.03 0.00 -0.09 0.00 -0.02 0.00 0.00 57.16 57.03 1lkj n GLU 31 Cb 0.17 -1.60 -0.03 0.00 -0.02 0.00 0.00 31.44 29.96 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 -0.45 -0.95 -4.62 5.85 -0.96 0.29 115.31 114.48 1lkj h LEU 32 Ca 0.00 0.09 0.03 0.00 0.84 0.00 0.00 57.88 58.84 1lkj h LEU 32 Cb 0.74 0.22 -0.05 0.00 0.37 0.00 0.00 40.66 41.94 1lkj h LEU 32 CO 0.00 -0.18 0.62 0.00 -0.34 0.00 0.00 178.44 178.53 1lkj h ALA 33 N 0.93 1.24 -0.40 1.25 0.00 -1.75 -1.85 119.26 118.67 1lkj h ALA 33 Ca 0.10 -0.05 -0.12 0.00 0.00 0.00 0.00 54.91 54.85 1lkj h ALA 33 Cb 0.31 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1lkj h ALA 33 CO -0.25 0.52 -0.22 1.15 0.00 0.00 0.00 179.25 180.45 1lkj h THR 34 N 1.22 1.27 -0.55 0.00 2.02 -1.53 -2.48 112.91 112.85 1lkj h THR 34 Ca 0.37 -1.33 -0.05 0.00 0.77 0.00 0.00 66.41 66.17 1lkj h THR 34 Cb -0.04 1.19 -0.03 0.00 -1.74 0.00 0.00 68.15 67.54 1lkj h THR 34 CO -0.11 0.45 0.16 0.58 0.37 0.00 0.00 175.52 176.97 1lkj h VAL 35 N 0.70 1.22 -0.23 3.16 2.07 0.27 -2.25 116.25 121.18 1lkj h VAL 35 Ca 0.10 -0.77 -0.13 0.00 0.82 0.00 0.00 66.70 66.71 1lkj h VAL 35 Cb 0.74 0.63 -0.01 0.00 -1.52 0.00 0.00 31.29 31.12 1lkj h VAL 35 CO 0.06 0.29 -0.41 0.24 0.02 0.00 0.00 177.57 177.77 1lkj h MET 36 N 0.81 0.55 -0.41 1.57 2.86 -1.14 -1.99 114.93 117.19 1lkj h MET 36 Ca 0.18 -0.29 -0.09 0.00 -2.06 0.00 0.00 59.70 57.45 1lkj h MET 36 Cb 0.26 0.01 -0.02 0.00 0.06 0.00 0.00 31.60 31.91 1lkj h MET 36 CO -0.01 0.87 -0.10 0.00 1.06 0.00 0.00 176.91 178.74 1lkj h ARG 37 N 0.45 0.72 0.00 1.72 3.08 -0.99 0.29 114.38 119.66 1lkj h ARG 37 Ca 0.04 -0.23 -0.18 0.00 0.07 0.00 0.00 59.98 59.68 1lkj h ARG 37 Cb 0.92 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.88 1lkj h ARG 37 CO 0.08 0.80 -0.83 1.03 -1.07 0.00 0.00 179.97 179.98 1lkj h SER 38 N 0.66 0.08 0.84 7.04 0.87 -1.28 -3.11 113.55 118.65 1lkj h SER 38 Ca 0.12 -0.06 -0.03 0.00 -1.23 0.00 0.00 61.79 60.58 1lkj h SER 38 Cb 0.55 -0.02 -0.00 0.00 -0.44 0.00 0.00 62.40 62.48 1lkj h SER 38 CO 0.03 0.87 -0.16 -0.07 -0.53 0.00 0.00 176.83 176.97 1lkj h LEU 39 N 0.03 0.00 0.00 2.23 3.38 -1.10 -3.46 115.31 116.39 1lkj h LEU 39 Ca -0.02 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1lkj h LEU 39 Cb 1.45 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.20 1lkj h LEU 39 CO 0.11 0.16 0.00 0.61 0.09 0.00 0.00 178.44 179.41 1lkj n GLY 40 N -0.03 1.75 3.65 0.83 0.00 -1.03 -5.10 105.19 105.25 1lkj n GLY 40 Ca -0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 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 2.29 -0.41 0.99 1.43 0.06 -5.02 118.68 118.03 1lkj s LEU 41 Ca 0.00 -1.59 0.02 0.00 -1.03 0.00 0.00 54.13 51.53 1lkj s LEU 41 Cb 0.00 -0.56 0.27 0.00 0.03 0.00 0.00 46.19 45.93 1lkj s LEU 41 CO 0.00 -0.79 1.09 -1.20 0.23 0.00 0.00 176.35 175.68 1lkj n SER 42 N -1.18 -2.04 -4.76 2.29 7.64 -1.26 -4.13 113.62 110.18 1lkj n SER 42 Ca -0.12 -2.56 -0.40 0.00 1.01 0.00 0.00 58.87 56.80 1lkj n SER 42 Cb 0.66 1.30 -0.04 0.00 -1.01 0.00 0.00 64.21 65.12 1lkj n SER 42 CO 0.00 0.00 0.00 -2.16 -3.01 0.00 0.00 175.04 169.87 1lkj s PRO 43 N 0.36 4.62 1.18 1.43 0.04 -1.26 -5.01 135.00 136.36 1lkj s PRO 43 Ca 0.28 1.83 -0.13 0.00 0.04 0.00 0.00 61.00 63.01 1lkj s PRO 43 Cb 0.23 -3.18 0.27 0.00 0.04 0.00 0.00 34.50 31.86 1lkj s PRO 43 CO -0.16 0.19 0.90 0.45 0.04 0.00 0.00 177.00 178.43 1lkj n SER 44 N 1.16 -1.83 0.26 6.66 2.88 -1.26 -4.67 113.62 116.82 1lkj n SER 44 Ca -0.01 -0.17 0.08 0.00 -1.33 0.00 0.00 58.87 57.45 1lkj n SER 44 Cb 0.45 -1.23 0.65 0.00 -0.75 0.00 0.00 64.21 63.32 1lkj n SER 44 CO 0.00 0.00 0.00 -0.08 -1.23 0.00 0.00 175.04 173.73 1lkj h GLU 45 N -2.64 0.00 -0.29 -1.46 4.81 -2.00 -2.02 114.58 110.97 1lkj h GLU 45 Ca -0.61 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 0.48 0.01 -0.39 0.00 -0.73 0.00 0.00 179.01 178.38 1lkj h ALA 46 N 1.99 0.44 -0.82 2.92 0.00 -2.00 -2.56 119.26 119.23 1lkj h ALA 46 Ca -0.00 -0.45 -0.04 0.00 0.00 0.00 0.00 54.91 54.42 1lkj h ALA 46 Cb 0.02 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.68 1lkj h ALA 46 CO 0.00 0.54 0.37 0.93 0.00 0.00 0.00 179.25 181.09 1lkj h GLU 47 N 0.54 1.19 -0.01 0.00 5.08 -1.69 -2.63 114.58 117.07 1lkj h GLU 47 Ca 0.03 -0.19 -0.00 0.00 -1.00 0.00 0.00 59.36 58.20 1lkj h GLU 47 Cb 0.98 -0.21 -0.00 0.00 0.50 0.00 0.00 28.75 30.02 1lkj h GLU 47 CO 0.09 0.93 0.00 0.28 -1.00 0.00 0.00 179.01 179.32 1lkj h VAL 48 N 1.18 1.14 -0.78 3.13 2.07 -1.39 -2.71 116.25 118.88 1lkj h VAL 48 Ca 0.28 -0.40 0.14 0.00 0.82 0.00 0.00 66.70 67.54 1lkj h VAL 48 Cb 0.15 1.39 -0.09 0.00 -1.52 0.00 0.00 31.29 31.22 1lkj h VAL 48 CO -0.03 0.11 0.35 -1.13 0.02 0.00 0.00 177.57 176.89 1lkj h ASN 49 N -0.15 0.39 -0.28 0.57 -0.73 -1.26 0.17 115.58 114.29 1lkj h ASN 49 Ca 0.00 0.10 0.03 0.00 1.87 0.00 0.00 56.30 58.30 1lkj h ASN 49 Cb 0.17 0.05 -0.03 0.00 0.27 0.00 0.00 38.32 38.78 1lkj h ASN 49 CO -0.00 0.17 0.11 0.44 -0.37 0.00 0.00 177.43 177.78 1lkj h ASP 50 N 0.52 0.14 0.05 1.15 3.32 -1.26 0.82 116.42 121.16 1lkj h ASP 50 Ca 0.42 0.02 -0.00 0.00 0.02 0.00 0.00 57.03 57.49 1lkj h ASP 50 Cb 0.60 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.15 1lkj h ASP 50 CO -0.37 0.12 -0.02 -0.07 -1.72 0.00 0.00 179.24 177.17 1lkj h LEU 51 N 0.25 -0.06 -1.88 1.55 4.07 -0.91 -2.45 115.31 115.88 1lkj h LEU 51 Ca 0.12 -0.25 -0.03 0.00 0.08 0.00 0.00 57.88 57.81 1lkj h LEU 51 Cb 0.07 0.01 -0.00 0.00 1.08 0.00 0.00 40.66 41.83 1lkj h LEU 51 CO -0.11 0.22 -0.13 0.24 -1.08 0.00 0.00 178.44 177.58 1lkj h MET 52 N -0.33 0.00 -0.37 1.13 2.86 -0.50 -1.59 114.93 116.12 1lkj h MET 52 Ca -0.01 0.00 -0.14 0.00 -2.06 0.00 0.00 59.70 57.50 1lkj h MET 52 Cb 0.30 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.95 1lkj h MET 52 CO 0.01 0.13 -0.32 -0.97 1.06 0.00 0.00 176.91 176.82 1lkj h ASN 53 N 0.00 0.87 0.69 1.22 -0.73 0.98 0.38 115.58 118.99 1lkj h ASN 53 Ca -0.00 -0.36 -0.20 0.00 1.87 0.00 0.00 56.30 57.60 1lkj h ASN 53 Cb 0.28 -0.24 -0.01 0.00 0.27 0.00 0.00 38.32 38.62 1lkj h ASN 53 CO 0.02 1.11 -0.93 -0.08 -0.37 0.00 0.00 177.43 177.18 1lkj h GLU 54 N 0.70 0.14 0.00 6.67 4.81 -0.96 -3.37 114.58 122.58 1lkj h GLU 54 Ca 0.07 -0.18 0.00 0.00 -0.13 0.00 0.00 59.36 59.13 1lkj h GLU 54 Cb 0.87 0.06 0.00 0.00 0.63 0.00 0.00 28.75 30.31 1lkj h GLU 54 CO 0.08 0.97 -0.05 0.82 -0.73 0.00 0.00 179.01 180.10 1lkj h ILE 55 N 0.07 0.00 -2.25 2.32 2.04 -1.19 -3.44 117.51 115.06 1lkj h ILE 55 Ca -0.04 -0.72 -0.56 0.00 1.00 0.00 0.00 64.86 64.53 1lkj h ILE 55 Cb 1.59 0.00 0.02 0.00 -0.74 0.00 0.00 36.82 37.70 1lkj h ILE 55 CO 0.14 0.00 1.15 -0.67 0.00 0.00 0.00 178.15 178.77 1lkj n ASP 56 N -4.00 3.85 -0.07 1.72 -0.08 0.13 -4.85 116.55 113.26 1lkj n ASP 56 Ca -0.01 0.95 -0.08 0.00 -1.51 0.00 0.00 54.79 54.14 1lkj n ASP 56 Cb 0.03 -1.47 -0.03 0.00 2.34 0.00 0.00 41.12 41.99 1lkj n ASP 56 CO 0.00 0.00 0.00 0.52 0.12 0.00 0.00 177.20 177.84 1lkj n VAL 57 N 5.22 1.44 -0.12 5.18 0.31 -1.26 -4.74 118.33 124.36 1lkj n VAL 57 Ca 0.21 0.18 -0.23 0.00 -0.01 0.00 0.00 64.34 64.49 1lkj n VAL 57 Cb 0.36 -2.23 -0.08 0.00 -0.91 0.00 0.00 33.84 30.98 1lkj n VAL 57 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1lkj n ASP 58 N -4.29 1.88 0.00 4.52 2.03 -1.26 -5.02 116.55 114.41 1lkj n ASP 58 Ca -0.12 0.32 0.00 0.00 0.52 0.00 0.00 54.79 55.52 1lkj n ASP 58 Cb 0.44 -0.77 0.00 0.00 -0.72 0.00 0.00 41.12 40.07 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 1.39 -0.26 3.10 0.27 0.00 -1.26 -5.10 105.19 103.33 1lkj n GLY 59 Ca -0.41 -0.01 -0.32 0.00 0.00 0.00 0.00 46.02 45.28 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 -1.61 2.92 -0.09 1.61 0.02 -1.26 -5.00 114.94 111.53 1lkj s ASN 60 Ca 0.00 -0.57 0.01 0.00 -1.02 0.00 0.00 52.86 51.28 1lkj s ASN 60 Cb 0.00 -1.34 0.02 0.00 0.02 0.00 0.00 41.25 39.95 1lkj s ASN 60 CO 0.00 0.01 -0.10 -2.28 0.02 0.00 0.00 177.10 174.75 1lkj s HIS 61 N 1.17 1.45 -0.38 2.20 2.46 -1.26 -4.84 115.29 116.08 1lkj s HIS 61 Ca 0.00 -0.62 -0.22 0.00 0.47 0.00 0.00 55.06 54.69 1lkj s HIS 61 Cb -0.14 -1.13 0.01 0.00 -0.13 0.00 0.00 32.58 31.19 1lkj s HIS 61 CO -0.08 -0.38 0.71 -0.65 -2.47 0.00 0.00 174.74 171.87 1lkj s GLN 62 N 1.12 3.61 0.02 2.88 -0.21 -1.26 -3.24 119.66 122.57 1lkj s GLN 62 Ca -0.06 0.06 -0.30 0.00 0.02 0.00 0.00 55.36 55.08 1lkj s GLN 62 Cb -0.14 -3.85 -0.03 0.00 1.00 0.00 0.00 33.01 29.99 1lkj s GLN 62 CO -0.02 -0.87 0.98 0.42 -2.12 0.00 0.00 175.29 173.69 1lkj s ILE 63 N 2.94 4.80 0.36 1.08 1.01 0.15 -4.80 121.20 126.74 1lkj s ILE 63 Ca 0.27 2.06 0.00 0.00 0.00 0.00 0.00 60.65 62.98 1lkj s ILE 63 Cb -0.14 -4.32 -0.03 0.00 0.01 0.00 0.00 42.46 37.98 1lkj s ILE 63 CO 0.17 0.19 0.57 -1.61 0.00 0.00 0.00 174.94 174.25 1lkj s GLU 64 N 0.84 3.48 0.46 2.79 2.02 -1.26 -1.53 118.70 125.49 1lkj s GLU 64 Ca 0.51 -0.31 0.16 0.00 0.02 0.00 0.00 54.97 55.35 1lkj s GLU 64 Cb -0.21 -2.64 1.11 0.00 0.10 0.00 0.00 34.13 32.48 1lkj s GLU 64 CO 0.28 0.12 2.00 0.35 0.02 0.00 0.00 175.26 178.03 1lkj h PHE 65 N 0.71 0.32 0.90 1.61 3.57 -1.88 -0.09 116.94 122.09 1lkj h PHE 65 Ca -0.49 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 60.97 1lkj h PHE 65 Cb 1.22 -0.11 0.01 0.00 2.79 0.00 0.00 35.95 39.86 1lkj h PHE 65 CO 0.51 0.16 -0.43 0.77 -2.23 0.00 0.00 178.31 177.09 1lkj h SER 66 N 0.31 -1.02 -0.28 0.41 0.02 -1.93 -1.24 113.55 109.82 1lkj h SER 66 Ca 0.24 0.04 -0.03 0.00 -0.84 0.00 0.00 61.79 61.20 1lkj h SER 66 Cb 0.55 0.26 -0.02 0.00 0.14 0.00 0.00 62.40 63.34 1lkj h SER 66 CO -0.06 -0.68 0.10 -0.33 -1.14 0.00 0.00 176.83 174.72 1lkj h GLU 67 N -1.32 0.50 -0.10 3.45 5.08 -1.88 -2.64 114.58 117.66 1lkj h GLU 67 Ca -0.12 -0.07 -0.00 0.00 -1.00 0.00 0.00 59.36 58.16 1lkj h GLU 67 Cb 0.93 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 30.08 1lkj h GLU 67 CO 0.20 0.45 0.06 0.35 -1.00 0.00 0.00 179.01 179.07 1lkj h PHE 68 N 0.49 0.13 -0.99 4.33 3.57 -0.87 0.30 116.94 123.90 1lkj h PHE 68 Ca 0.12 0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.63 1lkj h PHE 68 Cb 0.17 -0.04 -0.05 0.00 2.79 0.00 0.00 35.95 38.81 1lkj h PHE 68 CO 0.01 0.12 0.66 -0.07 -2.23 0.00 0.00 178.31 176.80 1lkj h LEU 69 N 0.11 1.14 -0.09 0.59 3.38 -0.92 0.14 115.31 119.65 1lkj h LEU 69 Ca 0.04 -0.03 -0.04 0.00 0.09 0.00 0.00 57.88 57.93 1lkj h LEU 69 Cb 0.03 -0.28 -0.00 0.00 0.09 0.00 0.00 40.66 40.49 1lkj h LEU 69 CO -0.01 0.82 -0.11 0.00 0.09 0.00 0.00 178.44 179.23 1lkj h ALA 70 N 1.38 0.14 -0.50 1.53 0.00 -1.12 -2.54 119.26 118.16 1lkj h ALA 70 Ca 0.37 -0.31 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 1lkj h ALA 70 Cb -0.15 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 1lkj h ALA 70 CO -0.08 -0.01 0.17 -0.07 0.00 0.00 0.00 179.25 179.27 1lkj h LEU 71 N -0.19 0.66 -0.43 0.00 3.38 -0.15 -2.45 115.31 116.14 1lkj h LEU 71 Ca 0.01 -0.09 -0.03 0.00 0.09 0.00 0.00 57.88 57.86 1lkj h LEU 71 Cb 0.65 -0.17 -0.02 0.00 0.09 0.00 0.00 40.66 41.21 1lkj h LEU 71 CO 0.03 0.61 0.14 0.24 0.09 0.00 0.00 178.44 179.55 1lkj h MET 72 N 0.71 0.66 -0.58 1.13 2.86 -0.67 -2.17 114.93 116.88 1lkj h MET 72 Ca 0.17 -0.14 -0.02 0.00 -2.06 0.00 0.00 59.70 57.65 1lkj h MET 72 Cb 0.18 -0.10 -0.03 0.00 0.06 0.00 0.00 31.60 31.71 1lkj h MET 72 CO -0.01 0.65 0.30 0.77 1.06 0.00 0.00 176.91 179.67 1lkj h SER 73 N 0.55 0.73 0.46 1.22 0.02 -1.06 0.79 113.55 116.25 1lkj h SER 73 Ca 0.14 -0.06 -0.09 0.00 -0.84 0.00 0.00 61.79 60.94 1lkj h SER 73 Cb 0.25 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 62.60 1lkj h SER 73 CO -0.01 0.61 -0.42 0.03 -1.14 0.00 0.00 176.83 175.90 1lkj h ARG 74 N 0.82 0.00 0.00 3.45 3.08 -1.08 -2.55 114.38 118.09 1lkj h ARG 74 Ca 0.21 0.00 -0.24 0.00 0.07 0.00 0.00 59.98 60.02 1lkj h ARG 74 Cb 0.06 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.07 1lkj h ARG 74 CO -0.03 0.42 -1.74 1.04 -1.07 0.00 0.00 179.97 178.59 1lkj n GLN 75 N -3.98 0.64 0.00 0.04 1.13 -0.63 -3.96 117.38 110.62 1lkj n GLN 75 Ca -0.02 0.18 0.13 0.00 -1.94 0.00 0.00 57.00 55.35 1lkj n GLN 75 Cb 0.45 -1.73 0.60 0.00 0.11 0.00 0.00 30.24 29.67 1lkj n GLN 75 CO 0.00 0.00 0.00 1.28 -1.44 0.00 0.00 177.06 176.90 1lkj n LEU 76 N -2.88 0.00 -0.10 1.08 4.77 0.27 -3.54 117.00 116.59 1lkj n LEU 76 Ca -0.16 0.43 0.05 0.00 -0.03 0.00 0.00 56.01 56.30 1lkj n LEU 76 Cb 0.96 -0.43 0.38 0.00 -2.33 0.00 0.00 43.42 42.00 1lkj n LEU 76 CO 0.44 -0.04 1.20 0.07 -1.33 0.00 0.00 177.39 177.72 1lkj h LYS 77 N 0.00 0.66 0.09 3.23 2.10 -1.58 -3.11 116.57 117.96 1lkj h LYS 77 Ca 0.00 -0.04 -0.00 0.00 -2.00 0.00 0.00 60.65 58.61 1lkj h LYS 77 Cb 0.39 -0.15 0.00 0.00 -0.90 0.00 0.00 32.23 31.57 1lkj h LYS 77 CO 0.00 0.44 -0.04 0.66 -2.00 0.00 0.00 179.45 178.50 1lkj h SER 78 N 0.68 -0.10 -3.31 7.07 4.64 -1.84 -3.44 113.55 117.25 1lkj h SER 78 Ca 0.23 -0.27 -0.60 0.00 -0.47 0.00 0.00 61.79 60.68 1lkj h SER 78 Cb 0.09 0.03 -0.12 0.00 -0.31 0.00 0.00 62.40 62.09 1lkj h SER 78 CO -0.06 0.50 -0.48 0.20 -0.87 0.00 0.00 176.83 176.12 1lkj s ASN 79 N -5.58 6.22 0.26 4.97 -0.87 -1.17 -4.98 114.94 113.78 1lkj s ASN 79 Ca -0.08 0.24 0.04 0.00 -1.57 0.00 0.00 52.86 51.50 1lkj s ASN 79 Cb -0.00 -2.10 -0.02 0.00 -0.02 0.00 0.00 41.25 39.11 1lkj s ASN 79 CO 0.27 0.16 0.15 -0.67 -2.57 0.00 0.00 177.10 174.44 1lkj n ASP 80 N 3.63 0.26 -0.12 -1.22 -0.08 -1.26 -4.63 116.55 113.13 1lkj n ASP 80 Ca -0.15 -2.52 -0.02 0.00 -1.51 0.00 0.00 54.79 50.58 1lkj n ASP 80 Cb 0.52 0.96 0.20 0.00 2.34 0.00 0.00 41.12 45.14 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 1.29 0.75 0.53 1.67 0.02 -1.98 -0.66 113.55 115.18 1lkj h SER 81 Ca -0.19 -0.13 -0.03 0.00 -0.84 0.00 0.00 61.79 60.61 1lkj h SER 81 Cb 0.84 -0.19 0.01 0.00 0.14 0.00 0.00 62.40 63.19 1lkj h SER 81 CO 0.29 0.73 -0.26 -0.08 -1.14 0.00 0.00 176.83 176.38 1lkj h GLU 82 N 0.78 -0.69 -0.91 3.45 4.81 -1.95 -0.26 114.58 119.80 1lkj h GLU 82 Ca 0.17 0.05 0.03 0.00 -0.13 0.00 0.00 59.36 59.48 1lkj h GLU 82 Cb 0.28 0.16 -0.05 0.00 0.63 0.00 0.00 28.75 29.77 1lkj h GLU 82 CO -0.00 -0.38 0.60 1.96 -0.73 0.00 0.00 179.01 180.46 1lkj h GLN 83 N -0.99 1.13 -0.12 1.92 1.08 -1.92 -1.30 115.11 114.91 1lkj h GLN 83 Ca -0.07 -0.07 -0.09 0.00 -1.45 0.00 0.00 58.65 56.97 1lkj h GLN 83 Cb 0.63 -0.25 -0.01 0.00 -0.05 0.00 0.00 27.48 27.79 1lkj h GLN 83 CO 0.12 0.75 -0.32 0.93 -0.95 0.00 0.00 178.83 179.35 1lkj h GLU 84 N 1.16 0.23 -0.16 1.46 4.39 -1.06 -2.26 114.58 118.34 1lkj h GLU 84 Ca 0.36 -0.09 -0.07 0.00 0.34 0.00 0.00 59.36 59.90 1lkj h GLU 84 Cb -0.01 -0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 28.62 1lkj h GLU 84 CO -0.10 0.53 -0.16 -0.07 -1.16 0.00 0.00 179.01 178.05 1lkj h LEU 85 N 0.20 0.41 -1.68 1.33 3.38 0.07 -2.66 115.31 116.37 1lkj h LEU 85 Ca 0.03 -0.48 -0.04 0.00 0.09 0.00 0.00 57.88 57.47 1lkj h LEU 85 Cb 0.67 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 1lkj h LEU 85 CO 0.05 0.81 -0.19 -0.07 0.09 0.00 0.00 178.44 179.14 1lkj h LEU 86 N 0.02 0.00 -0.18 1.67 3.38 -1.26 -1.37 115.31 117.57 1lkj h LEU 86 Ca 0.02 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 57.92 1lkj h LEU 86 Cb 0.70 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.45 1lkj h LEU 86 CO 0.04 0.19 -0.18 -0.08 0.09 0.00 0.00 178.44 178.50 1lkj h GLU 87 N 0.00 0.44 -0.26 1.13 4.57 -1.26 -1.55 114.58 117.65 1lkj h GLU 87 Ca -0.00 -0.23 -0.10 0.00 -1.18 0.00 0.00 59.36 57.84 1lkj h GLU 87 Cb 0.37 0.01 -0.00 0.00 -0.16 0.00 0.00 28.75 28.97 1lkj h GLU 87 CO 0.02 0.80 -0.24 0.00 -1.18 0.00 0.00 179.01 178.41 1lkj h ALA 88 N 0.63 0.38 -0.91 2.92 0.00 -1.20 -2.63 119.26 118.45 1lkj h ALA 88 Ca 0.03 -0.38 -0.01 0.00 0.00 0.00 0.00 54.91 54.55 1lkj h ALA 88 Cb 0.72 -0.08 -0.04 0.00 0.00 0.00 0.00 17.79 18.38 1lkj h ALA 88 CO 0.04 0.35 0.52 0.74 0.00 0.00 0.00 179.25 180.90 1lkj h PHE 89 N 0.34 1.23 -0.68 0.00 0.04 -1.29 -2.10 116.94 114.48 1lkj h PHE 89 Ca 0.04 -0.02 -0.05 0.00 2.80 0.00 0.00 57.97 60.74 1lkj h PHE 89 Cb 0.80 -0.40 -0.03 0.00 2.20 0.00 0.00 35.95 38.52 1lkj h PHE 89 CO 0.07 0.84 0.23 -0.22 -0.60 0.00 0.00 178.31 178.63 1lkj h LYS 90 N 1.27 1.05 -0.11 1.51 3.64 -1.21 -2.27 116.57 120.44 1lkj h LYS 90 Ca 0.32 -0.21 -0.05 0.00 -1.27 0.00 0.00 60.65 59.44 1lkj h LYS 90 Cb -0.01 -0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 31.65 1lkj h LYS 90 CO -0.06 0.90 -0.17 0.28 -2.27 0.00 0.00 179.45 178.13 1lkj h VAL 91 N 0.99 1.18 -0.07 2.00 2.07 -1.06 -2.46 116.25 118.90 1lkj h VAL 91 Ca 0.22 -0.84 -0.15 0.00 0.82 0.00 0.00 66.70 66.76 1lkj h VAL 91 Cb 0.27 1.29 -0.01 0.00 -1.52 0.00 0.00 31.29 31.32 1lkj h VAL 91 CO -0.01 0.25 -0.62 -0.26 0.02 0.00 0.00 177.57 176.95 1lkj h PHE 92 N 0.17 0.32 -3.41 1.57 -1.00 -0.86 -3.45 116.94 110.29 1lkj h PHE 92 Ca 0.03 -0.13 -0.45 0.00 2.81 0.00 0.00 57.97 60.24 1lkj h PHE 92 Cb 0.41 -0.06 0.21 0.00 3.61 0.00 0.00 35.95 40.13 1lkj h PHE 92 CO 0.00 0.80 0.04 0.34 -1.61 0.00 0.00 178.31 177.88 1lkj s ASP 93 N -6.90 1.18 -0.02 2.17 2.15 -0.90 -5.01 116.67 109.34 1lkj s ASP 93 Ca -0.04 1.65 -0.04 0.00 0.43 0.00 0.00 52.55 54.55 1lkj s ASP 93 Cb 0.12 -2.37 -0.01 0.00 -0.30 0.00 0.00 42.92 40.35 1lkj s ASP 93 CO 0.80 -4.10 -0.08 1.17 -0.17 0.00 0.00 175.17 172.80 1lkj n LYS 94 N -4.86 0.12 0.00 4.34 3.00 -1.26 -4.95 118.16 114.55 1lkj n LYS 94 Ca 0.04 0.05 0.00 0.00 -0.00 0.00 0.00 58.31 58.40 1lkj n LYS 94 Cb 0.54 -0.57 0.00 0.00 0.00 0.00 0.00 35.03 35.00 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 -3.18 0.00 0.00 3.14 4.13 -1.26 -5.01 115.26 113.08 1lkj n ASN 95 Ca -0.03 0.18 0.00 0.00 1.68 0.00 0.00 54.58 56.41 1lkj n ASN 95 Cb 0.12 -0.08 0.00 0.00 -1.54 0.00 0.00 39.78 38.28 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 1.80 -0.11 3.68 7.41 0.00 -1.26 -5.10 105.19 111.62 1lkj n GLY 96 Ca 0.00 -0.07 -0.45 0.00 0.00 0.00 0.00 46.02 45.50 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 -1.90 3.59 -3.39 1.61 9.92 -1.26 -4.80 116.55 120.31 1lkj n ASP 97 Ca 0.00 1.01 -0.32 0.00 -0.53 0.00 0.00 54.79 54.94 1lkj n ASP 97 Cb 0.00 -1.46 -0.03 0.00 -0.64 0.00 0.00 41.12 38.99 1lkj n ASP 97 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1lkj n GLY 98 N 4.05 3.13 3.22 0.44 0.00 -1.26 -4.74 105.19 110.03 1lkj n GLY 98 Ca 0.19 -1.11 -0.36 0.00 0.00 0.00 0.00 46.02 44.74 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 0.66 3.94 0.18 0.99 1.43 -1.26 -2.09 118.68 122.53 1lkj s LEU 99 Ca 0.49 -1.16 0.06 0.00 -1.03 0.00 0.00 54.13 52.49 1lkj s LEU 99 Cb 0.13 -1.76 -0.05 0.00 0.03 0.00 0.00 46.19 44.54 1lkj s LEU 99 CO 0.01 -0.26 -0.12 0.27 0.23 0.00 0.00 176.35 176.48 1lkj s ILE 100 N 1.32 1.49 0.63 -0.59 -4.36 -1.00 -4.86 121.20 113.83 1lkj s ILE 100 Ca -0.03 -2.15 -0.11 0.00 -0.26 0.00 0.00 60.65 58.10 1lkj s ILE 100 Cb -0.19 -1.98 -0.04 0.00 1.25 0.00 0.00 42.46 41.50 1lkj s ILE 100 CO -0.00 -0.65 1.03 -0.55 0.24 0.00 0.00 174.94 175.02 1lkj s SER 101 N -3.26 6.17 0.58 4.36 0.15 -1.26 -1.40 113.70 119.03 1lkj s SER 101 Ca 0.20 1.41 0.28 0.00 0.70 0.00 0.00 55.95 58.55 1lkj s SER 101 Cb 0.01 -2.44 1.50 0.00 -1.71 0.00 0.00 66.02 63.38 1lkj s SER 101 CO 0.04 -0.91 1.94 0.00 1.20 0.00 0.00 173.24 175.52 1lkj h ALA 102 N -0.35 2.17 0.43 5.45 0.00 -1.97 -1.89 119.26 123.10 1lkj h ALA 102 Ca -0.44 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.43 1lkj h ALA 102 Cb 1.19 0.03 0.00 0.00 0.00 0.00 0.00 17.79 19.02 1lkj h ALA 102 CO 0.62 -0.65 -0.21 0.00 0.00 0.00 0.00 179.25 179.01 1lkj h ALA 103 N 1.55 -0.58 -0.02 0.00 0.00 -1.93 -2.07 119.26 116.21 1lkj h ALA 103 Ca 0.20 -0.18 0.01 0.00 0.00 0.00 0.00 54.91 54.94 1lkj h ALA 103 Cb 1.06 0.22 -0.00 0.00 0.00 0.00 0.00 17.79 19.07 1lkj h ALA 103 CO -0.00 -0.61 0.02 0.93 0.00 0.00 0.00 179.25 179.58 1lkj h GLU 104 N -1.00 0.00 -0.14 0.00 5.08 -1.76 -2.12 114.58 114.64 1lkj h GLU 104 Ca -0.06 0.00 -0.09 0.00 -1.00 0.00 0.00 59.36 58.21 1lkj h GLU 104 Cb 0.56 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.81 1lkj h GLU 104 CO 0.10 0.00 -0.25 1.25 -1.00 0.00 0.00 179.01 179.10 1lkj h LEU 105 N 0.00 0.46 -0.89 1.33 5.85 -1.27 -2.44 115.31 118.36 1lkj h LEU 105 Ca 0.01 -0.55 -0.06 0.00 0.84 0.00 0.00 57.88 58.13 1lkj h LEU 105 Cb 0.04 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 40.91 1lkj h LEU 105 CO -0.00 0.92 0.18 0.11 -0.34 0.00 0.00 178.44 179.31 1lkj h LYS 106 N 0.02 0.99 -0.59 1.25 1.57 -0.74 -2.17 116.57 116.90 1lkj h LYS 106 Ca 0.01 -0.21 -0.06 0.00 -1.87 0.00 0.00 60.65 58.52 1lkj h LYS 106 Cb 0.84 -0.15 -0.02 0.00 0.08 0.00 0.00 32.23 32.98 1lkj h LYS 106 CO 0.06 0.87 0.13 1.25 -0.57 0.00 0.00 179.45 181.19 1lkj h HIS 107 N 0.95 0.99 -0.62 -1.35 2.76 -1.42 -1.93 115.15 114.54 1lkj h HIS 107 Ca 0.21 -0.12 -0.05 0.00 -2.20 0.00 0.00 60.37 58.20 1lkj h HIS 107 Cb 0.31 -0.28 -0.03 0.00 1.55 0.00 0.00 27.41 28.96 1lkj h HIS 107 CO 0.02 0.85 0.18 0.28 -1.30 0.00 0.00 177.93 177.96 1lkj h VAL 108 N 0.85 1.25 0.00 5.26 2.07 -1.15 -2.30 116.25 122.22 1lkj h VAL 108 Ca 0.18 -0.86 -0.05 0.00 0.82 0.00 0.00 66.70 66.80 1lkj h VAL 108 Cb 0.36 0.63 -0.01 0.00 -1.52 0.00 0.00 31.29 30.76 1lkj h VAL 108 CO 0.00 0.33 -0.23 -0.07 0.02 0.00 0.00 177.57 177.62 1lkj h LEU 109 N 0.89 0.00 -0.20 2.57 3.38 -1.20 -2.89 115.31 117.86 1lkj h LEU 109 Ca 0.20 0.00 -0.07 0.00 0.09 0.00 0.00 57.88 58.10 1lkj h LEU 109 Cb 0.31 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.05 1lkj h LEU 109 CO -0.00 0.23 -0.14 0.74 0.09 0.00 0.00 178.44 179.35 1lkj h THR 110 N 0.00 1.32 -0.51 0.22 2.02 -0.79 -2.22 112.91 112.95 1lkj h THR 110 Ca -0.00 -1.25 -0.00 0.00 0.77 0.00 0.00 66.41 65.92 1lkj h THR 110 Cb 0.51 1.69 -0.02 0.00 -1.74 0.00 0.00 68.15 68.59 1lkj h THR 110 CO 0.03 0.38 0.30 0.28 0.37 0.00 0.00 175.52 176.88 1lkj h SER 111 N 0.14 0.62 0.02 4.18 0.02 -1.32 -1.23 113.55 116.00 1lkj h SER 111 Ca 0.04 -0.07 0.00 0.00 -0.84 0.00 0.00 61.79 60.92 1lkj h SER 111 Cb 0.66 -0.16 0.00 0.00 0.14 0.00 0.00 62.40 63.04 1lkj h SER 111 CO 0.04 0.51 0.00 0.40 -1.14 0.00 0.00 176.83 176.64 1lkj h ILE 112 N 0.69 0.00 0.00 3.27 2.04 -1.50 -3.45 117.51 118.56 1lkj h ILE 112 Ca 0.18 -0.01 0.00 0.00 1.00 0.00 0.00 64.86 66.03 1lkj h ILE 112 Cb 0.01 1.00 0.00 0.00 -0.74 0.00 0.00 36.82 37.09 1lkj h ILE 112 CO -0.03 0.00 0.00 0.61 0.00 0.00 0.00 178.15 178.73 1lkj n GLY 113 N -1.06 0.65 3.58 5.37 0.00 -0.46 -4.99 105.19 108.28 1lkj n GLY 113 Ca -0.03 -0.41 -0.41 0.00 0.00 0.00 0.00 46.02 45.17 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 -0.89 3.04 -0.92 1.61 0.41 -0.85 -4.85 118.70 116.24 1lkj s GLU 114 Ca 0.00 1.21 -0.12 0.00 -0.41 0.00 0.00 54.97 55.65 1lkj s GLU 114 Cb 0.00 -4.28 -0.08 0.00 -1.78 0.00 0.00 34.13 27.98 1lkj s GLU 114 CO 0.00 -2.21 2.09 1.17 -0.49 0.00 0.00 175.26 175.81 1lkj n LYS 115 N 8.69 1.99 -3.33 1.61 0.00 -1.26 -4.76 118.16 121.10 1lkj n LYS 115 Ca 0.23 -1.67 -0.43 0.00 0.00 0.00 0.00 58.31 56.44 1lkj n LYS 115 Cb 0.49 -2.66 -0.08 0.00 0.00 0.00 0.00 35.03 32.77 1lkj n LYS 115 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1lkj s LEU 116 N 0.56 4.99 1.04 3.14 1.43 -1.26 -5.06 118.68 123.52 1lkj s LEU 116 Ca 0.47 -0.80 -0.11 0.00 -1.03 0.00 0.00 54.13 52.65 1lkj s LEU 116 Cb 0.12 -2.34 0.22 0.00 0.03 0.00 0.00 46.19 44.21 1lkj s LEU 116 CO 0.01 -0.60 1.08 0.42 0.23 0.00 0.00 176.35 177.49 1lkj s THR 117 N 2.07 2.09 0.44 5.49 -4.23 -1.26 -4.74 115.64 115.50 1lkj s THR 117 Ca 0.11 0.03 0.10 0.00 -1.18 0.00 0.00 61.69 60.75 1lkj s THR 117 Cb -0.18 -2.09 0.24 0.00 1.34 0.00 0.00 72.50 71.80 1lkj s THR 117 CO 0.12 -0.04 2.05 -0.78 -0.54 0.00 0.00 174.62 175.44 1lkj h ASP 118 N -2.24 0.27 -0.78 3.99 1.82 -1.99 -2.13 116.42 115.36 1lkj h ASP 118 Ca -0.53 -0.02 -0.04 0.00 -0.39 0.00 0.00 57.03 56.05 1lkj h ASP 118 Cb 1.30 -0.07 -0.03 0.00 0.68 0.00 0.00 39.33 41.21 1lkj h ASP 118 CO 0.47 0.25 0.34 0.00 -1.61 0.00 0.00 179.24 178.68 1lkj h ALA 119 N 1.80 1.01 0.17 -0.78 0.00 -1.99 -0.38 119.26 119.09 1lkj h ALA 119 Ca 0.08 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.80 1lkj h ALA 119 Cb 0.06 -0.31 0.00 0.00 0.00 0.00 0.00 17.79 17.54 1lkj h ALA 119 CO -0.01 0.62 -0.08 0.93 0.00 0.00 0.00 179.25 180.70 1lkj h GLU 120 N 1.12 -0.22 0.00 0.00 4.39 -1.73 -2.19 114.58 115.95 1lkj h GLU 120 Ca 0.26 0.02 -0.01 0.00 0.34 0.00 0.00 59.36 59.97 1lkj h GLU 120 Cb 0.18 0.05 -0.00 0.00 -0.10 0.00 0.00 28.75 28.88 1lkj h GLU 120 CO -0.03 0.11 -0.03 0.28 -1.16 0.00 0.00 179.01 178.19 1lkj h VAL 121 N -0.58 0.49 -0.04 3.13 2.07 -1.41 -0.91 116.25 119.00 1lkj h VAL 121 Ca -0.02 -0.12 -0.05 0.00 0.82 0.00 0.00 66.70 67.33 1lkj h VAL 121 Cb 0.44 1.08 0.00 0.00 -1.52 0.00 0.00 31.29 31.29 1lkj h VAL 121 CO 0.04 0.03 -0.15 0.44 0.02 0.00 0.00 177.57 177.94 1lkj h ASP 122 N 0.00 0.20 0.34 0.57 3.32 -0.81 -0.17 116.42 119.87 1lkj h ASP 122 Ca -0.00 -0.65 -0.11 0.00 0.02 0.00 0.00 57.03 56.29 1lkj h ASP 122 Cb 0.08 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 39.56 1lkj h ASP 122 CO 0.00 0.81 -0.47 0.44 -1.72 0.00 0.00 179.24 178.31 1lkj h ASP 123 N -0.41 0.17 1.51 6.45 5.19 -0.97 -2.73 116.42 125.64 1lkj h ASP 123 Ca -0.01 -0.08 -0.10 0.00 -0.62 0.00 0.00 57.03 56.22 1lkj h ASP 123 Cb 0.81 -0.05 -0.01 0.00 0.18 0.00 0.00 39.33 40.25 1lkj h ASP 123 CO 0.03 0.62 -0.49 -0.03 -3.12 0.00 0.00 179.24 176.25 1lkj h MET 124 N 0.13 0.00 -0.06 3.56 4.05 -1.20 -3.09 114.93 118.32 1lkj h MET 124 Ca 0.01 0.00 -0.12 0.00 -0.28 0.00 0.00 59.70 59.30 1lkj h MET 124 Cb 0.89 0.00 0.01 0.00 -0.80 0.00 0.00 31.60 31.69 1lkj h MET 124 CO 0.07 0.49 -0.44 -0.07 0.23 0.00 0.00 176.91 177.18 1lkj h LEU 125 N 0.00 0.49 -1.10 3.39 3.38 -0.79 -2.15 115.31 118.54 1lkj h LEU 125 Ca -0.01 -0.68 -0.09 0.00 0.09 0.00 0.00 57.88 57.20 1lkj h LEU 125 Cb 1.38 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.97 1lkj h LEU 125 CO 0.06 1.10 -0.32 0.03 0.09 0.00 0.00 178.44 179.40 1lkj h ARG 126 N -0.07 0.22 0.00 1.13 -0.00 -1.58 0.92 114.38 115.00 1lkj h ARG 126 Ca -0.04 -0.09 -0.01 0.00 -0.50 0.00 0.00 59.98 59.34 1lkj h ARG 126 Cb 1.11 -0.01 -0.00 0.00 0.00 0.00 0.00 29.97 31.07 1lkj h ARG 126 CO 0.09 0.53 -0.08 1.49 0.00 0.00 0.00 179.97 182.00 1lkj h GLU 127 N 0.20 0.00 0.00 0.04 4.81 -1.56 -3.32 114.58 114.74 1lkj h GLU 127 Ca 0.03 0.00 -0.31 0.00 -0.13 0.00 0.00 59.36 58.95 1lkj h GLU 127 Cb 0.67 0.00 -0.06 0.00 0.63 0.00 0.00 28.75 29.99 1lkj h GLU 127 CO 0.05 0.07 -2.17 0.28 -0.73 0.00 0.00 179.01 176.51 1lkj n VAL 128 N -3.11 1.17 0.00 0.32 0.31 -0.81 -4.78 118.33 111.43 1lkj n VAL 128 Ca 0.04 -0.55 0.00 0.00 -0.01 0.00 0.00 64.34 63.82 1lkj n VAL 128 Cb 0.56 -0.99 0.00 0.00 -0.91 0.00 0.00 33.84 32.50 1lkj n VAL 128 CO 0.00 0.00 0.00 -0.24 -1.32 0.00 0.00 176.83 175.27 1lkj n SER 129 N -2.92 0.00 -2.00 4.52 2.88 0.32 -4.79 113.62 111.62 1lkj n SER 129 Ca -0.33 0.35 -0.12 0.00 -1.33 0.00 0.00 58.87 57.45 1lkj n SER 129 Cb 0.95 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 64.38 1lkj n SER 129 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1lkj n ASP 130 N -0.38 -3.48 0.00 -3.46 8.00 -1.25 -4.74 116.55 111.24 1lkj n ASP 130 Ca 0.00 0.24 0.00 0.00 0.71 0.00 0.00 54.79 55.74 1lkj n ASP 130 Cb 0.00 -3.09 0.00 0.00 -0.02 0.00 0.00 41.12 38.01 1lkj n ASP 130 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1lkj n GLY 131 N -0.56 1.05 0.91 0.44 0.00 -1.26 -5.10 105.19 100.67 1lkj n GLY 131 Ca -0.13 -0.09 0.00 0.00 0.00 0.00 0.00 46.02 45.80 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 -5.05 113.62 111.80 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 0.08 0.00 0.00 -0.75 0.00 0.00 64.21 63.54 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 0.46 0.15 3.72 0.46 0.00 -1.26 -5.11 105.19 103.60 1lkj n GLY 133 Ca 0.00 -0.08 -0.42 0.00 0.00 0.00 0.00 46.02 45.53 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 -0.94 4.63 0.23 1.61 8.01 -1.26 -3.76 118.70 127.21 1lkj s GLU 134 Ca 0.00 1.45 0.11 0.00 0.01 0.00 0.00 54.97 56.54 1lkj s GLU 134 Cb 0.00 -3.41 -0.05 0.00 -4.31 0.00 0.00 34.13 26.36 1lkj s GLU 134 CO 0.00 0.08 -0.20 0.42 0.01 0.00 0.00 175.26 175.57 1lkj s ILE 135 N 0.47 2.27 0.16 -1.63 1.01 -0.49 -4.88 121.20 118.10 1lkj s ILE 135 Ca 0.50 -2.22 -0.18 0.00 0.00 0.00 0.00 60.65 58.75 1lkj s ILE 135 Cb -0.23 -2.16 -0.07 0.00 0.01 0.00 0.00 42.46 40.01 1lkj s ILE 135 CO 0.29 -0.33 0.63 0.54 0.00 0.00 0.00 174.94 176.06 1lkj s ASN 136 N -3.14 6.98 0.28 3.58 2.20 -1.26 -2.36 114.94 121.21 1lkj s ASN 136 Ca 0.25 1.26 0.25 0.00 -0.94 0.00 0.00 52.86 53.69 1lkj s ASN 136 Cb -0.05 -2.36 0.73 0.00 -2.00 0.00 0.00 41.25 37.57 1lkj s ASN 136 CO 0.11 0.12 1.74 0.16 -2.94 0.00 0.00 177.10 176.29 1lkj h ILE 137 N 2.95 0.00 0.56 0.54 3.07 -1.83 -3.29 117.51 119.51 1lkj h ILE 137 Ca -0.48 -0.58 -0.03 0.00 1.55 0.00 0.00 64.86 65.32 1lkj h ILE 137 Cb 1.20 1.56 0.01 0.00 -0.27 0.00 0.00 36.82 39.31 1lkj h ILE 137 CO 0.65 0.00 -0.27 -0.61 -1.05 0.00 0.00 178.15 176.87 1lkj h GLN 138 N 0.00 -0.72 -0.54 0.16 -0.00 -1.93 0.11 115.11 112.18 1lkj h GLN 138 Ca 0.00 0.05 0.00 0.00 -0.00 0.00 0.00 58.65 58.70 1lkj h GLN 138 Cb 0.76 0.16 -0.03 0.00 0.00 0.00 0.00 27.48 28.38 1lkj h GLN 138 CO 0.00 -0.42 0.34 1.96 0.00 0.00 0.00 178.83 180.72 1lkj h GLN 139 N -0.95 0.72 -0.44 1.69 1.08 -2.00 -1.29 115.11 113.92 1lkj h GLN 139 Ca -0.08 -0.05 -0.02 0.00 -1.45 0.00 0.00 58.65 57.05 1lkj h GLN 139 Cb 0.64 -0.16 -0.02 0.00 -0.05 0.00 0.00 27.48 27.89 1lkj h GLN 139 CO 0.13 0.50 0.20 0.35 -0.95 0.00 0.00 178.83 179.06 1lkj h PHE 140 N 0.73 0.65 0.00 2.96 3.04 -1.61 0.14 116.94 122.84 1lkj h PHE 140 Ca 0.20 -0.04 -0.04 0.00 3.98 0.00 0.00 57.97 62.07 1lkj h PHE 140 Cb -0.05 -0.20 -0.01 0.00 2.56 0.00 0.00 35.95 38.25 1lkj h PHE 140 CO -0.03 0.54 -0.17 0.00 -2.02 0.00 0.00 178.31 176.63 1lkj h ALA 141 N 1.05 1.69 0.15 2.41 0.00 -0.48 -2.52 119.26 121.56 1lkj h ALA 141 Ca 0.15 -0.15 -0.29 0.00 0.00 0.00 0.00 54.91 54.62 1lkj h ALA 141 Cb 0.14 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 17.91 1lkj h ALA 141 CO -0.02 0.21 -1.29 0.00 0.00 0.00 0.00 179.25 178.16 1lkj h ALA 142 N 1.83 0.06 -0.85 0.00 0.00 -0.65 -2.89 119.26 116.76 1lkj h ALA 142 Ca -0.00 -0.89 -0.03 0.00 0.00 0.00 0.00 54.91 53.99 1lkj h ALA 142 Cb 0.30 0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.10 1lkj h ALA 142 CO 0.02 0.94 0.42 -0.07 0.00 0.00 0.00 179.25 180.56 1lkj h LEU 143 N 0.09 1.11 -0.47 0.00 3.38 -0.57 -2.26 115.31 116.58 1lkj h LEU 143 Ca -0.16 -0.13 -0.13 0.00 0.09 0.00 0.00 57.88 57.56 1lkj h LEU 143 Cb 2.00 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 42.45 1lkj h LEU 143 CO 0.21 0.92 -0.60 -0.07 0.09 0.00 0.00 178.44 179.00 1lkj h LEU 144 N 1.21 0.00 -0.29 1.67 3.38 -1.55 -3.24 115.31 116.49 1lkj h LEU 144 Ca 0.29 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 58.21 1lkj h LEU 144 Cb 0.11 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.84 1lkj h LEU 144 CO -0.04 0.60 -0.01 -1.28 0.09 0.00 0.00 178.44 177.80 1lkj h SER 145 N 0.00 0.51 0.00 -0.43 0.87 -1.20 -3.49 113.55 109.81 1lkj h SER 145 Ca -0.01 -0.32 0.00 0.00 -1.23 0.00 0.00 61.79 60.24 1lkj h SER 145 Cb 1.25 -0.14 0.00 0.00 -0.44 0.00 0.00 62.40 63.07 1lkj h SER 145 CO 0.08 0.70 0.00 2.29 -0.53 0.00 0.00 176.83 179.37