#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 -0.95 -1.72 -3.46 7.64 -1.26 -5.04 113.62 108.83 1lkj n SER 2 Ca 0.00 -2.60 0.00 0.00 1.01 0.00 0.00 58.87 57.28 1lkj n SER 2 Cb 0.00 1.86 0.00 0.00 -1.01 0.00 0.00 64.21 65.06 1lkj n SER 2 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 1lkj n ASN 3 N -1.79 -8.94 -4.69 6.43 5.15 -1.26 -4.75 115.26 105.42 1lkj n ASN 3 Ca 0.02 1.26 -0.42 0.00 -0.60 0.00 0.00 54.58 54.84 1lkj n ASN 3 Cb 0.48 -4.71 -0.03 0.00 -0.53 0.00 0.00 39.78 34.99 1lkj n ASN 3 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 1lkj s LEU 4 N -2.22 4.38 0.99 1.20 1.43 -1.26 -4.99 118.68 118.21 1lkj s LEU 4 Ca 0.00 2.56 -0.16 0.00 -1.03 0.00 0.00 54.13 55.51 1lkj s LEU 4 Cb 0.00 -3.56 0.19 0.00 0.03 0.00 0.00 46.19 42.85 1lkj s LEU 4 CO 0.00 -0.93 1.23 0.42 0.23 0.00 0.00 176.35 177.30 1lkj s THR 5 N 2.82 1.91 0.40 5.49 -4.23 -1.26 -4.73 115.64 116.05 1lkj s THR 5 Ca 0.77 0.00 0.07 0.00 -1.18 0.00 0.00 61.69 61.35 1lkj s THR 5 Cb -0.41 -2.84 0.24 0.00 1.34 0.00 0.00 72.50 70.82 1lkj s THR 5 CO 0.34 0.00 2.02 -0.33 -0.54 0.00 0.00 174.62 176.11 1lkj h GLU 6 N -1.76 0.49 -0.05 3.99 5.08 -1.98 -0.86 114.58 119.49 1lkj h GLU 6 Ca -0.46 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 57.85 1lkj h GLU 6 Cb 1.28 -0.10 -0.00 0.00 0.50 0.00 0.00 28.75 30.42 1lkj h GLU 6 CO 0.45 0.37 0.00 0.93 -1.00 0.00 0.00 179.01 179.76 1lkj h GLU 7 N 0.49 0.08 -0.47 2.33 5.08 -1.99 -0.20 114.58 119.90 1lkj h GLU 7 Ca 0.13 -0.02 -0.04 0.00 -1.00 0.00 0.00 59.36 58.42 1lkj h GLU 7 Cb 0.04 -0.01 -0.02 0.00 0.50 0.00 0.00 28.75 29.26 1lkj h GLU 7 CO -0.02 0.34 0.13 1.96 -1.00 0.00 0.00 179.01 180.42 1lkj h GLN 8 N -0.19 0.75 -0.07 2.33 4.20 -1.83 -2.47 115.11 117.83 1lkj h GLN 8 Ca 0.01 -0.17 -0.05 0.00 0.06 0.00 0.00 58.65 58.50 1lkj h GLN 8 Cb 0.30 -0.10 -0.01 0.00 0.30 0.00 0.00 27.48 27.97 1lkj h GLN 8 CO 0.00 0.73 -0.20 0.82 -0.67 0.00 0.00 178.83 179.51 1lkj h ILE 9 N 0.64 1.18 -0.43 2.54 2.04 -1.12 -2.64 117.51 119.71 1lkj h ILE 9 Ca 0.15 -0.83 -0.08 0.00 1.00 0.00 0.00 64.86 65.10 1lkj h ILE 9 Cb 0.31 1.35 -0.01 0.00 -0.74 0.00 0.00 36.82 37.72 1lkj h ILE 9 CO -0.00 0.25 -0.04 0.00 0.00 0.00 0.00 178.15 178.35 1lkj h ALA 10 N 1.70 0.59 -0.16 1.87 0.00 -0.59 -1.76 119.26 120.91 1lkj h ALA 10 Ca 0.02 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.63 1lkj h ALA 10 Cb 0.41 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 1lkj h ALA 10 CO 0.03 0.42 0.07 1.49 0.00 0.00 0.00 179.25 181.26 1lkj h GLU 11 N 0.63 0.23 -0.65 0.00 4.81 -1.13 -2.49 114.58 115.98 1lkj h GLU 11 Ca 0.12 -0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.30 1lkj h GLU 11 Cb 0.55 -0.04 -0.03 0.00 0.63 0.00 0.00 28.75 29.86 1lkj h GLU 11 CO 0.03 0.28 0.37 0.74 -0.73 0.00 0.00 179.01 179.71 1lkj h PHE 12 N 0.12 0.86 -0.89 0.92 0.04 -1.44 -2.18 116.94 114.38 1lkj h PHE 12 Ca 0.05 -0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.82 1lkj h PHE 12 Cb 0.13 -0.28 -0.04 0.00 2.20 0.00 0.00 35.95 37.95 1lkj h PHE 12 CO -0.02 0.59 0.56 -0.22 -0.60 0.00 0.00 178.31 178.61 1lkj h LYS 13 N 0.90 1.20 0.20 1.51 3.64 -0.96 0.32 116.57 123.38 1lkj h LYS 13 Ca 0.23 -0.10 -0.01 0.00 -1.27 0.00 0.00 60.65 59.51 1lkj h LYS 13 Cb -0.01 -0.26 0.00 0.00 -0.41 0.00 0.00 32.23 31.56 1lkj h LYS 13 CO -0.04 0.82 -0.10 0.93 -2.27 0.00 0.00 179.45 178.80 1lkj h GLU 14 N 1.22 -0.26 -0.43 1.90 5.08 -0.97 0.21 114.58 121.33 1lkj h GLU 14 Ca 0.32 0.02 -0.08 0.00 -1.00 0.00 0.00 59.36 58.62 1lkj h GLU 14 Cb -0.08 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.21 1lkj h GLU 14 CO -0.06 -0.06 -0.06 0.00 -1.00 0.00 0.00 179.01 177.82 1lkj h ALA 15 N 0.36 1.09 -0.20 3.43 0.00 -1.29 -2.30 119.26 120.34 1lkj h ALA 15 Ca -0.03 -0.28 -0.05 0.00 0.00 0.00 0.00 54.91 54.55 1lkj h ALA 15 Cb 0.32 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 1lkj h ALA 15 CO 0.05 0.57 -0.06 0.35 0.00 0.00 0.00 179.25 180.16 1lkj h PHE 16 N 0.68 0.44 0.00 0.00 3.04 -0.19 -2.87 116.94 118.05 1lkj h PHE 16 Ca 0.13 -0.10 -0.02 0.00 3.98 0.00 0.00 57.97 61.96 1lkj h PHE 16 Cb 0.51 -0.11 -0.00 0.00 2.56 0.00 0.00 35.95 38.91 1lkj h PHE 16 CO 0.02 0.65 -0.08 0.00 -2.02 0.00 0.00 178.31 176.88 1lkj h ALA 17 N 0.73 1.84 -0.61 2.41 0.00 -0.47 -1.97 119.26 121.19 1lkj h ALA 17 Ca 0.05 -0.07 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 1lkj h ALA 17 Cb 0.51 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.26 1lkj h ALA 17 CO 0.02 0.10 0.26 -0.07 0.00 0.00 0.00 179.25 179.56 1lkj h LEU 18 N 0.00 0.80 -3.68 0.00 3.38 -1.18 -2.32 115.31 112.31 1lkj h LEU 18 Ca -0.00 -0.10 -0.26 0.00 0.09 0.00 0.00 57.88 57.62 1lkj h LEU 18 Cb 0.15 -0.21 -0.15 0.00 0.09 0.00 0.00 40.66 40.54 1lkj h LEU 18 CO 0.01 0.71 0.27 0.49 0.09 0.00 0.00 178.44 180.01 1lkj n PHE 19 N -4.33 2.20 -4.23 1.13 3.72 -0.78 -4.93 117.46 110.24 1lkj n PHE 19 Ca 0.05 -1.39 -0.17 0.00 -0.05 0.00 0.00 57.45 55.89 1lkj n PHE 19 Cb 0.16 -0.67 -0.15 0.00 -0.94 0.00 0.00 39.48 37.87 1lkj n PHE 19 CO 0.00 0.00 0.00 0.34 -0.05 0.00 0.00 176.76 177.05 1lkj s ASP 20 N -1.46 0.80 -0.33 4.37 2.15 -0.87 -4.72 116.67 116.61 1lkj s ASP 20 Ca 0.52 -0.12 0.16 0.00 0.43 0.00 0.00 52.55 53.54 1lkj s ASP 20 Cb 0.43 -0.13 0.44 0.00 -0.30 0.00 0.00 42.92 43.36 1lkj s ASP 20 CO 0.10 0.06 1.34 2.29 -0.17 0.00 0.00 175.17 178.80 1lkj n LYS 21 N 3.06 1.42 0.00 4.34 -0.00 -1.26 -4.85 118.16 120.87 1lkj n LYS 21 Ca -0.15 -2.13 0.00 0.00 -0.00 0.00 0.00 58.31 56.03 1lkj n LYS 21 Cb 0.57 -0.37 0.00 0.00 -0.00 0.00 0.00 35.03 35.23 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 -1.01 0.00 0.00 -5.58 8.00 -1.26 -5.11 116.55 111.59 1lkj n ASP 22 Ca -0.06 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.44 1lkj n ASP 22 Cb 0.85 -0.10 0.00 0.00 -0.02 0.00 0.00 41.12 41.85 1lkj n ASP 22 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 1lkj n ASN 23 N -1.72 0.00 0.38 -2.24 4.13 -1.26 -5.01 115.26 109.54 1lkj n ASN 23 Ca 0.00 0.00 -0.15 0.00 1.68 0.00 0.00 54.58 56.11 1lkj n ASN 23 Cb 0.00 0.15 -0.07 0.00 -1.54 0.00 0.00 39.78 38.31 1lkj n ASN 23 CO 0.00 0.00 0.00 0.78 0.28 0.00 0.00 177.26 178.32 1lkj h ASN 24 N 0.00 -0.83 0.00 6.41 4.21 -2.03 -3.48 115.58 119.86 1lkj h ASN 24 Ca 0.00 0.03 0.00 0.00 1.21 0.00 0.00 56.30 57.54 1lkj h ASN 24 Cb 0.00 0.21 0.00 0.00 -1.12 0.00 0.00 38.32 37.41 1lkj h ASN 24 CO 0.00 -0.55 0.00 0.61 -1.29 0.00 0.00 177.43 176.20 1lkj n GLY 25 N -1.18 -0.07 2.86 2.83 0.00 -1.26 -4.98 105.19 103.40 1lkj n GLY 25 Ca -0.12 0.18 -0.15 0.00 0.00 0.00 0.00 46.02 45.92 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 0.31 0.28 1.61 1.04 -1.26 -1.57 113.70 114.11 1lkj s SER 26 Ca 0.00 -0.03 0.12 0.00 0.48 0.00 0.00 55.95 56.52 1lkj s SER 26 Cb 0.00 -0.12 -0.05 0.00 0.10 0.00 0.00 66.02 65.95 1lkj s SER 26 CO 0.00 -0.04 -0.20 0.27 0.98 0.00 0.00 173.24 174.25 1lkj s ILE 27 N 0.51 2.46 0.49 -1.02 -4.36 0.20 -4.75 121.20 114.73 1lkj s ILE 27 Ca -0.05 -2.40 -0.13 0.00 -0.26 0.00 0.00 60.65 57.82 1lkj s ILE 27 Cb -0.08 -2.29 -0.06 0.00 1.25 0.00 0.00 42.46 41.28 1lkj s ILE 27 CO -0.01 -0.40 0.90 -0.44 0.24 0.00 0.00 174.94 175.23 1lkj s SER 28 N -3.49 6.50 0.51 4.36 0.01 -1.26 -0.25 113.70 120.08 1lkj s SER 28 Ca 0.30 1.35 0.20 0.00 1.31 0.00 0.00 55.95 59.10 1lkj s SER 28 Cb -0.05 -2.42 1.30 0.00 0.21 0.00 0.00 66.02 65.06 1lkj s SER 28 CO 0.15 -0.56 2.10 -1.28 0.41 0.00 0.00 173.24 174.05 1lkj h SER 29 N 0.80 0.00 -0.41 2.44 0.87 -1.96 -1.82 113.55 113.47 1lkj h SER 29 Ca -0.46 0.00 -0.01 0.00 -1.23 0.00 0.00 61.79 60.09 1lkj h SER 29 Cb 1.19 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 63.13 1lkj h SER 29 CO 0.62 0.08 0.24 0.28 -0.53 0.00 0.00 176.83 177.53 1lkj h SER 30 N 0.00 0.51 0.48 6.23 0.02 -1.95 -1.68 113.55 117.16 1lkj h SER 30 Ca -0.00 -0.03 0.00 0.00 -0.84 0.00 0.00 61.79 60.92 1lkj h SER 30 Cb 0.17 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 62.58 1lkj h SER 30 CO 0.01 0.40 -0.65 -0.62 -1.14 0.00 0.00 176.83 174.84 1lkj n GLU 31 N -4.44 0.08 -0.06 3.45 1.02 -0.73 -4.23 120.64 115.74 1lkj n GLU 31 Ca 0.03 0.01 -0.08 0.00 -0.02 0.00 0.00 57.16 57.10 1lkj n GLU 31 Cb 0.09 -1.54 -0.01 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 -0.00 -1.01 -4.62 5.85 -0.84 0.29 115.31 114.98 1lkj h LEU 32 Ca 0.00 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.76 1lkj h LEU 32 Cb 0.56 0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.60 1lkj h LEU 32 CO 0.00 0.03 0.60 0.00 -0.34 0.00 0.00 178.44 178.73 1lkj h ALA 33 N 1.18 1.27 -0.56 1.25 0.00 -1.73 -2.28 119.26 118.39 1lkj h ALA 33 Ca 0.11 -0.09 -0.10 0.00 0.00 0.00 0.00 54.91 54.84 1lkj h ALA 33 Cb 0.12 -0.38 -0.02 0.00 0.00 0.00 0.00 17.79 17.50 1lkj h ALA 33 CO -0.15 0.65 -0.03 1.15 0.00 0.00 0.00 179.25 180.87 1lkj h THR 34 N 1.30 1.27 -1.01 0.00 2.02 -1.59 -2.02 112.91 112.87 1lkj h THR 34 Ca 0.34 -1.17 0.06 0.00 0.77 0.00 0.00 66.41 66.42 1lkj h THR 34 Cb -0.10 0.90 -0.07 0.00 -1.74 0.00 0.00 68.15 67.14 1lkj h THR 34 CO -0.07 0.42 0.65 0.58 0.37 0.00 0.00 175.52 177.47 1lkj h VAL 35 N 0.89 1.10 0.00 3.16 2.07 -0.41 -0.16 116.25 122.90 1lkj h VAL 35 Ca 0.15 -0.41 -0.11 0.00 0.82 0.00 0.00 66.70 67.15 1lkj h VAL 35 Cb 0.58 -0.20 -0.02 0.00 -1.52 0.00 0.00 31.29 30.14 1lkj h VAL 35 CO 0.03 0.22 -0.53 0.24 0.02 0.00 0.00 177.57 177.56 1lkj h MET 36 N 1.20 0.00 -0.51 1.57 2.86 -1.18 -1.87 114.93 117.00 1lkj h MET 36 Ca 0.43 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.99 1lkj h MET 36 Cb 0.14 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.78 1lkj h MET 36 CO -0.17 0.53 0.00 0.07 1.06 0.00 0.00 176.91 178.40 1lkj h ARG 37 N 0.00 0.85 0.08 1.72 0.11 -0.30 0.04 114.38 116.88 1lkj h ARG 37 Ca -0.01 -0.24 -0.25 0.00 0.10 0.00 0.00 59.98 59.59 1lkj h ARG 37 Cb 0.96 -0.10 -0.01 0.00 1.11 0.00 0.00 29.97 31.94 1lkj h ARG 37 CO 0.07 0.85 -1.16 1.03 0.10 0.00 0.00 179.97 180.86 1lkj h SER 38 N 0.79 0.26 0.22 0.08 0.87 -1.21 -3.22 113.55 111.34 1lkj h SER 38 Ca 0.15 -0.28 -0.01 0.00 -1.23 0.00 0.00 61.79 60.42 1lkj h SER 38 Cb 0.47 -0.09 -0.00 0.00 -0.44 0.00 0.00 62.40 62.35 1lkj h SER 38 CO 0.02 1.22 -0.04 -0.07 -0.53 0.00 0.00 176.83 177.43 1lkj h LEU 39 N 0.05 0.00 0.00 2.23 3.38 -1.15 -3.45 115.31 116.37 1lkj h LEU 39 Ca -0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.88 1lkj h LEU 39 Cb 1.90 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.65 1lkj h LEU 39 CO 0.18 0.04 0.00 0.61 0.09 0.00 0.00 178.44 179.36 1lkj n GLY 40 N -0.92 1.89 3.69 0.83 0.00 -1.08 -5.10 105.19 104.50 1lkj n GLY 40 Ca -0.02 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.69 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 2.28 -0.41 0.99 1.43 -0.02 -5.03 118.68 117.92 1lkj s LEU 41 Ca 0.00 -1.62 0.03 0.00 -1.03 0.00 0.00 54.13 51.51 1lkj s LEU 41 Cb 0.00 -0.60 0.28 0.00 0.03 0.00 0.00 46.19 45.90 1lkj s LEU 41 CO 0.00 -0.82 1.13 -1.54 0.23 0.00 0.00 176.35 175.34 1lkj n SER 42 N -1.23 -2.03 -4.75 2.29 3.41 -1.26 -4.26 113.62 105.79 1lkj n SER 42 Ca -0.14 -2.68 -0.41 0.00 -0.26 0.00 0.00 58.87 55.37 1lkj n SER 42 Cb 0.67 1.41 -0.04 0.00 -0.26 0.00 0.00 64.21 65.98 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 0.33 4.56 1.34 4.33 0.04 -1.26 -5.02 135.00 139.31 1lkj s PRO 43 Ca 0.26 1.85 -0.19 0.00 0.04 0.00 0.00 61.00 62.96 1lkj s PRO 43 Cb 0.25 -3.21 0.34 0.00 0.04 0.00 0.00 34.50 31.92 1lkj s PRO 43 CO -0.15 0.07 0.97 0.45 0.04 0.00 0.00 177.00 178.37 1lkj s SER 44 N -0.42 -0.37 0.40 6.66 0.15 -1.26 -4.64 113.70 114.21 1lkj s SER 44 Ca 0.48 1.05 0.07 0.00 0.70 0.00 0.00 55.95 58.26 1lkj s SER 44 Cb -0.32 -1.55 0.82 0.00 -1.71 0.00 0.00 66.02 63.25 1lkj s SER 44 CO 0.40 -4.97 2.01 -0.08 1.20 0.00 0.00 173.24 171.80 1lkj h GLU 45 N -3.15 0.47 -0.44 5.44 4.81 -1.99 -2.25 114.58 117.46 1lkj h GLU 45 Ca -0.50 -0.05 -0.02 0.00 -0.13 0.00 0.00 59.36 58.66 1lkj h GLU 45 Cb 1.34 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 30.61 1lkj h GLU 45 CO 0.36 0.38 0.19 0.00 -0.73 0.00 0.00 179.01 179.21 1lkj h ALA 46 N 1.69 0.57 -0.65 2.92 0.00 -1.99 -0.46 119.26 121.35 1lkj h ALA 46 Ca 0.12 -0.14 -0.08 0.00 0.00 0.00 0.00 54.91 54.81 1lkj h ALA 46 Cb 0.08 -0.17 -0.03 0.00 0.00 0.00 0.00 17.79 17.67 1lkj h ALA 46 CO -0.01 0.17 0.08 0.93 0.00 0.00 0.00 179.25 180.42 1lkj h GLU 47 N 0.57 1.08 -0.57 0.00 4.39 -1.76 -2.27 114.58 116.02 1lkj h GLU 47 Ca 0.15 -0.30 -0.09 0.00 0.34 0.00 0.00 59.36 59.46 1lkj h GLU 47 Cb 0.17 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 28.68 1lkj h GLU 47 CO -0.01 1.01 0.00 0.28 -1.16 0.00 0.00 179.01 179.12 1lkj h VAL 48 N 1.01 1.26 -0.55 3.13 2.07 -1.15 -2.69 116.25 119.32 1lkj h VAL 48 Ca 0.20 -1.13 -0.04 0.00 0.82 0.00 0.00 66.70 66.55 1lkj h VAL 48 Cb 0.46 0.86 -0.03 0.00 -1.52 0.00 0.00 31.29 31.07 1lkj h VAL 48 CO 0.02 0.40 0.18 -1.13 0.02 0.00 0.00 177.57 177.06 1lkj h ASN 49 N 0.89 0.76 -0.15 0.57 -1.24 -0.87 -1.60 115.58 113.94 1lkj h ASN 49 Ca 0.16 -0.11 -0.01 0.00 0.71 0.00 0.00 56.30 57.05 1lkj h ASN 49 Cb 0.54 -0.20 -0.01 0.00 0.73 0.00 0.00 38.32 39.39 1lkj h ASN 49 CO 0.03 0.71 0.06 -0.78 -1.29 0.00 0.00 177.43 176.16 1lkj h ASP 50 N 0.80 0.21 -0.75 1.15 3.58 -1.15 -0.51 116.42 119.75 1lkj h ASP 50 Ca 0.19 -0.17 -0.04 0.00 0.42 0.00 0.00 57.03 57.42 1lkj h ASP 50 Cb 0.22 -0.06 -0.03 0.00 1.72 0.00 0.00 39.33 41.18 1lkj h ASP 50 CO -0.01 0.33 0.31 -0.07 -2.88 0.00 0.00 179.24 176.92 1lkj h LEU 51 N 0.08 1.04 -1.22 2.28 3.38 -1.25 -2.11 115.31 117.51 1lkj h LEU 51 Ca 0.05 -0.16 -0.08 0.00 0.09 0.00 0.00 57.88 57.78 1lkj h LEU 51 Cb 0.19 -0.27 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 1lkj h LEU 51 CO -0.00 0.92 -0.39 0.24 0.09 0.00 0.00 178.44 179.30 1lkj h MET 52 N 1.11 0.00 -0.33 1.13 2.86 -1.08 -2.33 114.93 116.30 1lkj h MET 52 Ca 0.26 0.00 -0.09 0.00 -2.06 0.00 0.00 59.70 57.81 1lkj h MET 52 Cb 0.20 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.85 1lkj h MET 52 CO -0.02 0.39 -0.14 -0.97 1.06 0.00 0.00 176.91 177.23 1lkj h ASN 53 N 0.00 0.69 0.61 1.22 -0.00 -0.42 0.82 115.58 118.50 1lkj h ASN 53 Ca -0.00 -0.40 -0.09 0.00 -0.00 0.00 0.00 56.30 55.81 1lkj h ASN 53 Cb 0.70 -0.19 -0.01 0.00 -0.00 0.00 0.00 38.32 38.82 1lkj h ASN 53 CO 0.05 0.93 -0.41 -0.08 -0.00 0.00 0.00 177.43 177.91 1lkj h GLU 54 N 0.44 0.00 0.00 6.67 4.57 -1.31 -3.30 114.58 121.64 1lkj h GLU 54 Ca 0.08 0.00 -0.13 0.00 -1.18 0.00 0.00 59.36 58.13 1lkj h GLU 54 Cb 0.66 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.23 1lkj h GLU 54 CO 0.04 0.41 -0.83 0.82 -1.18 0.00 0.00 179.01 178.27 1lkj h ILE 55 N 0.00 0.72 -1.29 2.32 2.04 -1.23 -3.45 117.51 116.63 1lkj h ILE 55 Ca -0.00 -1.81 -0.65 0.00 1.00 0.00 0.00 64.86 63.39 1lkj h ILE 55 Cb 0.83 1.63 -0.01 0.00 -0.74 0.00 0.00 36.82 38.53 1lkj h ILE 55 CO 0.05 0.24 1.42 -0.67 0.00 0.00 0.00 178.15 179.20 1lkj n ASP 56 N -4.52 2.38 -0.03 1.72 -0.08 0.28 -4.53 116.55 111.76 1lkj n ASP 56 Ca -0.21 0.39 -0.04 0.00 -1.51 0.00 0.00 54.79 53.42 1lkj n ASP 56 Cb 0.50 -1.32 -0.04 0.00 2.34 0.00 0.00 41.12 42.60 1lkj n ASP 56 CO 0.00 0.00 0.00 1.33 0.12 0.00 0.00 177.20 178.65 1lkj n VAL 57 N 7.24 0.44 -1.36 5.18 0.24 -1.26 -4.76 118.33 124.04 1lkj n VAL 57 Ca 0.39 -0.23 0.01 0.00 -2.04 0.00 0.00 64.34 62.47 1lkj n VAL 57 Cb 0.27 -0.82 0.02 0.00 -1.47 0.00 0.00 33.84 31.85 1lkj n VAL 57 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 1lkj n ASP 58 N -2.39 0.54 0.00 -1.34 -0.08 -1.26 -4.96 116.55 107.05 1lkj n ASP 58 Ca -0.11 -1.86 0.00 0.00 -1.51 0.00 0.00 54.79 51.31 1lkj n ASP 58 Cb 0.68 -0.15 0.00 0.00 2.34 0.00 0.00 41.12 43.99 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 -0.26 0.81 2.13 0.27 0.00 -1.26 -4.89 105.19 101.99 1lkj n GLY 59 Ca 0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 46.02 45.98 1lkj n GLY 59 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1lkj n ASN 60 N 0.09 -0.78 -4.64 1.61 5.03 -1.26 -5.11 115.26 110.20 1lkj n ASN 60 Ca 0.00 -1.60 -0.43 0.00 0.87 0.00 0.00 54.58 53.42 1lkj n ASN 60 Cb 0.00 0.43 -0.02 0.00 -1.02 0.00 0.00 39.78 39.17 1lkj n ASN 60 CO 0.00 0.00 0.00 -2.28 -1.83 0.00 0.00 177.26 173.15 1lkj s HIS 61 N 0.06 2.29 -0.10 3.10 2.46 -1.26 -4.96 115.29 116.87 1lkj s HIS 61 Ca 0.05 0.62 -0.30 0.00 0.47 0.00 0.00 55.06 55.91 1lkj s HIS 61 Cb 0.19 -3.91 -0.01 0.00 -0.13 0.00 0.00 32.58 28.72 1lkj s HIS 61 CO -0.05 -2.65 1.03 -0.65 -2.47 0.00 0.00 174.74 169.95 1lkj s GLN 62 N 4.38 4.41 -0.10 2.88 -1.52 -1.26 -4.29 119.66 124.16 1lkj s GLN 62 Ca 0.67 1.43 -0.30 0.00 -1.95 0.00 0.00 55.36 55.21 1lkj s GLN 62 Cb -0.24 -3.55 -0.01 0.00 -0.22 0.00 0.00 33.01 28.99 1lkj s GLN 62 CO 0.26 -0.34 1.01 0.42 -0.25 0.00 0.00 175.29 176.39 1lkj s ILE 63 N 2.06 4.78 0.43 1.08 1.01 0.65 -4.83 121.20 126.40 1lkj s ILE 63 Ca 0.49 2.04 -0.03 0.00 0.00 0.00 0.00 60.65 63.16 1lkj s ILE 63 Cb -0.19 -4.31 -0.03 0.00 0.01 0.00 0.00 42.46 37.93 1lkj s ILE 63 CO 0.18 0.01 0.70 -0.70 0.00 0.00 0.00 174.94 175.13 1lkj s GLU 64 N 1.95 3.50 0.37 2.79 2.56 -1.26 -0.63 118.70 127.97 1lkj s GLU 64 Ca 0.49 -0.02 0.08 0.00 0.00 0.00 0.00 54.97 55.51 1lkj s GLU 64 Cb -0.18 -2.49 0.80 0.00 2.00 0.00 0.00 34.13 34.26 1lkj s GLU 64 CO 0.19 -0.08 1.93 0.35 -0.56 0.00 0.00 175.26 177.08 1lkj h PHE 65 N 0.42 0.74 0.39 5.30 3.57 -1.67 0.11 116.94 125.80 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 -0.24 0.00 0.00 2.79 0.00 0.00 35.95 39.72 1lkj h PHE 65 CO 0.55 0.35 -0.19 0.77 -2.23 0.00 0.00 178.31 177.56 1lkj h SER 66 N 0.70 -0.45 -0.36 0.41 0.02 -1.93 -1.57 113.55 110.36 1lkj h SER 66 Ca 0.35 -0.09 -0.04 0.00 -0.84 0.00 0.00 61.79 61.18 1lkj h SER 66 Cb 0.45 0.12 -0.02 0.00 0.14 0.00 0.00 62.40 63.08 1lkj h SER 66 CO -0.13 -0.16 0.12 -0.33 -1.14 0.00 0.00 176.83 175.19 1lkj h GLU 67 N -0.74 0.63 -0.16 3.45 3.07 -1.84 -2.65 114.58 116.34 1lkj h GLU 67 Ca -0.05 -0.10 -0.00 0.00 -0.50 0.00 0.00 59.36 58.70 1lkj h GLU 67 Cb 0.51 -0.11 -0.01 0.00 -0.84 0.00 0.00 28.75 28.31 1lkj h GLU 67 CO 0.09 0.57 0.08 0.35 -1.40 0.00 0.00 179.01 178.69 1lkj h PHE 68 N 0.62 0.22 -1.00 4.33 3.57 -0.66 -0.92 116.94 123.09 1lkj h PHE 68 Ca 0.14 -0.01 0.03 0.00 3.53 0.00 0.00 57.97 61.67 1lkj h PHE 68 Cb 0.21 -0.07 -0.06 0.00 2.79 0.00 0.00 35.95 38.83 1lkj h PHE 68 CO 0.01 0.25 0.66 -0.07 -2.23 0.00 0.00 178.31 176.92 1lkj h LEU 69 N 0.14 1.10 -0.07 0.59 3.38 -1.01 0.11 115.31 119.55 1lkj h LEU 69 Ca 0.05 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 1lkj h LEU 69 Cb 0.10 -0.26 -0.00 0.00 0.09 0.00 0.00 40.66 40.59 1lkj h LEU 69 CO -0.01 0.76 0.00 0.00 0.09 0.00 0.00 178.44 179.29 1lkj h ALA 70 N 1.41 0.09 -0.58 1.53 0.00 -1.15 -1.40 119.26 119.16 1lkj h ALA 70 Ca 0.39 -0.17 -0.04 0.00 0.00 0.00 0.00 54.91 55.10 1lkj h ALA 70 Cb -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 1lkj h ALA 70 CO -0.12 -0.24 0.19 -0.07 0.00 0.00 0.00 179.25 179.02 1lkj h LEU 71 N -0.15 0.80 -0.49 0.00 3.38 -0.82 -2.60 115.31 115.43 1lkj h LEU 71 Ca 0.02 -0.12 -0.05 0.00 0.09 0.00 0.00 57.88 57.81 1lkj h LEU 71 Cb 0.32 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.85 1lkj h LEU 71 CO 0.00 0.75 0.10 0.24 0.09 0.00 0.00 178.44 179.62 1lkj h MET 72 N 0.85 0.80 -0.88 1.13 2.86 -0.64 -2.70 114.93 116.35 1lkj h MET 72 Ca 0.19 -0.21 0.02 0.00 -2.06 0.00 0.00 59.70 57.65 1lkj h MET 72 Cb 0.23 -0.10 -0.05 0.00 0.06 0.00 0.00 31.60 31.75 1lkj h MET 72 CO -0.01 0.79 0.58 1.03 1.06 0.00 0.00 176.91 180.36 1lkj h SER 73 N 0.68 0.98 -0.87 1.22 0.87 -0.91 0.75 113.55 116.26 1lkj h SER 73 Ca 0.15 -0.02 -0.02 0.00 -1.23 0.00 0.00 61.79 60.68 1lkj h SER 73 Cb 0.37 -0.24 -0.04 0.00 -0.44 0.00 0.00 62.40 62.05 1lkj h SER 73 CO 0.01 0.70 0.48 0.03 -0.53 0.00 0.00 176.83 177.51 1lkj h ARG 74 N 1.15 1.22 0.00 2.24 3.08 -1.25 -1.70 114.38 119.12 1lkj h ARG 74 Ca 0.34 -0.14 -0.15 0.00 0.07 0.00 0.00 59.98 60.09 1lkj h ARG 74 Cb -0.07 -0.24 -0.02 0.00 0.08 0.00 0.00 29.97 29.71 1lkj h ARG 74 CO -0.09 0.89 -0.91 1.96 -1.07 0.00 0.00 179.97 180.74 1lkj h GLN 75 N 1.22 0.00 0.00 0.04 7.50 -1.08 -3.25 115.11 119.54 1lkj h GLN 75 Ca 0.31 0.00 0.00 0.00 0.50 0.00 0.00 58.65 59.46 1lkj h GLN 75 Cb 0.02 0.00 0.00 0.00 0.05 0.00 0.00 27.48 27.55 1lkj h GLN 75 CO -0.05 0.53 0.00 1.28 -1.50 0.00 0.00 178.83 179.09 1lkj n LEU 76 N -3.14 0.00 0.00 1.46 4.77 0.25 -4.36 117.00 115.98 1lkj n LEU 76 Ca -0.03 0.36 0.00 0.00 -0.03 0.00 0.00 56.01 56.32 1lkj n LEU 76 Cb 0.82 -0.36 0.00 0.00 -2.33 0.00 0.00 43.42 41.55 1lkj n LEU 76 CO 0.43 -0.01 0.12 0.29 -1.33 0.00 0.00 177.39 176.88 1lkj n LYS 77 N -1.36 0.00 -2.06 3.23 5.02 -0.67 -4.76 118.16 117.55 1lkj n LYS 77 Ca 0.11 0.01 -0.10 0.00 -2.02 0.00 0.00 58.31 56.31 1lkj n LYS 77 Cb 0.27 -0.74 -0.02 0.00 -0.02 0.00 0.00 35.03 34.52 1lkj n LYS 77 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1lkj n SER 78 N -0.25 -3.22 -2.96 4.39 2.88 -1.26 -4.91 113.62 108.29 1lkj n SER 78 Ca 0.00 0.25 -0.11 0.00 -1.33 0.00 0.00 58.87 57.68 1lkj n SER 78 Cb 0.00 -2.87 -0.02 0.00 -0.75 0.00 0.00 64.21 60.58 1lkj n SER 78 CO 0.00 0.00 0.00 -0.46 -1.23 0.00 0.00 175.04 173.35 1lkj n ASN 79 N -1.22 2.25 -4.37 -3.46 0.23 -1.26 -5.14 115.26 102.28 1lkj n ASN 79 Ca -0.12 -1.75 -0.32 0.00 -0.53 0.00 0.00 54.58 51.86 1lkj n ASN 79 Cb 0.51 0.09 -0.15 0.00 -2.08 0.00 0.00 39.78 38.15 1lkj n ASN 79 CO 0.00 0.00 0.00 -1.81 -0.93 0.00 0.00 177.26 174.52 1lkj s ASP 80 N -2.03 3.60 0.63 0.53 1.11 -1.26 -4.99 116.67 114.26 1lkj s ASP 80 Ca 0.03 -0.36 0.42 0.00 0.18 0.00 0.00 52.55 52.82 1lkj s ASP 80 Cb -0.00 -0.95 2.12 0.00 1.07 0.00 0.00 42.92 45.16 1lkj s ASP 80 CO 0.02 0.27 2.26 0.77 1.18 0.00 0.00 175.17 179.67 1lkj h SER 81 N 5.88 0.00 0.57 0.27 4.64 -2.00 -3.04 113.55 119.86 1lkj h SER 81 Ca -0.37 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 60.93 1lkj h SER 81 Cb 1.17 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.25 1lkj h SER 81 CO 0.50 0.00 -0.39 -0.08 -0.87 0.00 0.00 176.83 175.99 1lkj h GLU 82 N 0.00 -0.89 -0.61 4.77 4.81 -1.94 0.03 114.58 120.75 1lkj h GLU 82 Ca 0.00 0.06 0.03 0.00 -0.13 0.00 0.00 59.36 59.32 1lkj h GLU 82 Cb 0.15 0.20 -0.03 0.00 0.63 0.00 0.00 28.75 29.70 1lkj h GLU 82 CO 0.00 -0.59 0.40 1.96 -0.73 0.00 0.00 179.01 180.05 1lkj h GLN 83 N -0.92 0.72 -0.49 1.92 4.20 -1.97 -1.65 115.11 116.93 1lkj h GLN 83 Ca -0.07 -0.04 -0.08 0.00 0.06 0.00 0.00 58.65 58.52 1lkj h GLN 83 Cb 0.76 -0.16 -0.02 0.00 0.30 0.00 0.00 27.48 28.36 1lkj h GLN 83 CO 0.04 0.48 -0.02 0.93 -0.67 0.00 0.00 178.83 179.59 1lkj h GLU 84 N 0.74 0.83 -0.21 1.46 5.08 -1.46 -2.33 114.58 118.68 1lkj h GLU 84 Ca 0.24 -0.24 -0.03 0.00 -1.00 0.00 0.00 59.36 58.33 1lkj h GLU 84 Cb 0.04 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.20 1lkj h GLU 84 CO -0.06 0.84 0.01 -0.07 -1.00 0.00 0.00 179.01 178.73 1lkj h LEU 85 N 0.77 0.36 -1.81 1.33 3.38 -0.05 -2.10 115.31 117.19 1lkj h LEU 85 Ca 0.14 -0.30 -0.01 0.00 0.09 0.00 0.00 57.88 57.80 1lkj h LEU 85 Cb 0.49 -0.10 -0.00 0.00 0.09 0.00 0.00 40.66 41.14 1lkj h LEU 85 CO 0.02 0.57 -0.03 -0.07 0.09 0.00 0.00 178.44 179.02 1lkj h LEU 86 N 0.14 0.07 -0.01 1.67 3.38 -1.33 -0.46 115.31 118.77 1lkj h LEU 86 Ca 0.06 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.02 1lkj h LEU 86 Cb 0.38 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.11 1lkj h LEU 86 CO 0.01 0.12 -0.01 -0.33 0.09 0.00 0.00 178.44 178.32 1lkj h GLU 87 N 0.08 0.02 -0.69 1.13 3.07 -1.12 -2.24 114.58 114.82 1lkj h GLU 87 Ca 0.02 -0.01 -0.06 0.00 -0.50 0.00 0.00 59.36 58.81 1lkj h GLU 87 Cb 0.11 0.00 -0.03 0.00 -0.84 0.00 0.00 28.75 28.00 1lkj h GLU 87 CO 0.01 0.58 0.21 0.00 -1.40 0.00 0.00 179.01 178.41 1lkj h ALA 88 N 0.43 0.90 -0.64 3.43 0.00 -1.09 -2.53 119.26 119.76 1lkj h ALA 88 Ca 0.00 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 54.68 1lkj h ALA 88 Cb 0.58 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 18.08 1lkj h ALA 88 CO 0.00 0.58 0.37 0.74 0.00 0.00 0.00 179.25 180.94 1lkj h PHE 89 N 1.01 0.86 -0.68 0.00 0.04 -1.12 -2.26 116.94 114.79 1lkj h PHE 89 Ca 0.22 -0.01 -0.02 0.00 2.80 0.00 0.00 57.97 60.96 1lkj h PHE 89 Cb 0.30 -0.28 -0.03 0.00 2.20 0.00 0.00 35.95 38.14 1lkj h PHE 89 CO 0.02 0.60 0.36 -0.22 -0.60 0.00 0.00 178.31 178.48 1lkj h LYS 90 N 0.87 0.95 -0.56 1.51 3.64 -1.15 -1.39 116.57 120.44 1lkj h LYS 90 Ca 0.23 -0.11 -0.05 0.00 -1.27 0.00 0.00 60.65 59.45 1lkj h LYS 90 Cb 0.01 -0.19 -0.03 0.00 -0.41 0.00 0.00 32.23 31.62 1lkj h LYS 90 CO -0.04 0.71 0.14 0.28 -2.27 0.00 0.00 179.45 178.26 1lkj h VAL 91 N 0.95 1.23 -0.03 2.00 2.07 -1.00 -2.60 116.25 118.88 1lkj h VAL 91 Ca 0.24 -0.84 -0.16 0.00 0.82 0.00 0.00 66.70 66.76 1lkj h VAL 91 Cb 0.04 0.65 -0.01 0.00 -1.52 0.00 0.00 31.29 30.45 1lkj h VAL 91 CO -0.04 0.31 -0.72 -0.26 0.02 0.00 0.00 177.57 176.89 1lkj h PHE 92 N 0.84 0.26 -2.78 1.57 -1.00 -0.96 -3.40 116.94 111.47 1lkj h PHE 92 Ca 0.18 -0.12 -0.66 0.00 2.81 0.00 0.00 57.97 60.19 1lkj h PHE 92 Cb 0.30 -0.04 -0.16 0.00 3.61 0.00 0.00 35.95 39.66 1lkj h PHE 92 CO 0.02 0.84 0.37 0.34 -1.61 0.00 0.00 178.31 178.27 1lkj s ASP 93 N -6.90 6.18 0.06 2.17 2.15 -0.59 -4.92 116.67 114.82 1lkj s ASP 93 Ca -0.03 -1.12 -0.36 0.00 0.43 0.00 0.00 52.55 51.47 1lkj s ASP 93 Cb 0.11 -2.37 -0.20 0.00 -0.30 0.00 0.00 42.92 40.16 1lkj s ASP 93 CO 0.81 -1.30 1.54 0.11 -0.17 0.00 0.00 175.17 176.16 1lkj h LYS 94 N 9.40 -1.18 -0.39 4.34 1.79 -1.78 -3.40 116.57 125.36 1lkj h LYS 94 Ca -0.29 0.08 -0.24 0.00 -2.18 0.00 0.00 60.65 58.02 1lkj h LYS 94 Cb 1.08 0.27 -0.32 0.00 -1.58 0.00 0.00 32.23 31.68 1lkj h LYS 94 CO 1.14 -0.78 -0.86 0.09 -1.08 0.00 0.00 179.45 177.95 1lkj n ASN 95 N -5.61 0.52 -2.04 0.86 3.02 -1.26 -4.90 115.26 105.85 1lkj n ASN 95 Ca -0.16 -2.23 -0.21 0.00 -0.03 0.00 0.00 54.58 51.96 1lkj n ASN 95 Cb 0.49 -0.08 0.14 0.00 -0.61 0.00 0.00 39.78 39.72 1lkj n ASN 95 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1lkj n GLY 96 N -0.74 4.20 3.10 7.41 0.00 -1.26 -4.88 105.19 113.02 1lkj n GLY 96 Ca 0.00 -1.01 -0.18 0.00 0.00 0.00 0.00 46.02 44.84 1lkj n GLY 96 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1lkj n ASP 97 N -0.83 -1.18 -0.28 1.61 5.68 -1.26 0.83 116.55 121.13 1lkj n ASP 97 Ca 0.50 -0.29 0.00 0.00 -0.50 0.00 0.00 54.79 54.50 1lkj n ASP 97 Cb 1.38 -1.09 0.00 0.00 -1.14 0.00 0.00 41.12 40.28 1lkj n ASP 97 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1lkj n GLY 98 N -0.69 0.95 2.70 6.12 0.00 -1.26 -5.05 105.19 107.96 1lkj n GLY 98 Ca 0.05 -0.35 -0.25 0.00 0.00 0.00 0.00 46.02 45.47 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 -0.55 0.65 0.23 0.99 1.43 0.24 -3.29 118.68 118.37 1lkj s LEU 99 Ca 0.00 -0.44 0.09 0.00 -1.03 0.00 0.00 54.13 52.75 1lkj s LEU 99 Cb 0.00 -0.39 -0.05 0.00 0.03 0.00 0.00 46.19 45.78 1lkj s LEU 99 CO 0.00 -0.28 -0.15 0.27 0.23 0.00 0.00 176.35 176.42 1lkj s ILE 100 N 2.01 1.94 0.63 -0.59 -4.36 -0.78 -4.60 121.20 115.45 1lkj s ILE 100 Ca 0.02 -2.26 -0.11 0.00 -0.26 0.00 0.00 60.65 58.04 1lkj s ILE 100 Cb -0.15 -2.14 -0.04 0.00 1.25 0.00 0.00 42.46 41.39 1lkj s ILE 100 CO -0.07 -0.53 1.03 -0.55 0.24 0.00 0.00 174.94 175.07 1lkj s SER 101 N -3.38 6.16 0.46 4.36 0.15 -1.26 0.20 113.70 120.38 1lkj s SER 101 Ca 0.25 1.43 0.15 0.00 0.70 0.00 0.00 55.95 58.48 1lkj s SER 101 Cb -0.02 -2.47 1.10 0.00 -1.71 0.00 0.00 66.02 62.93 1lkj s SER 101 CO 0.09 -0.92 2.01 0.00 1.20 0.00 0.00 173.24 175.62 1lkj h ALA 102 N -0.35 2.07 0.37 5.45 0.00 -1.91 -1.42 119.26 123.45 1lkj h ALA 102 Ca -0.44 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.44 1lkj h ALA 102 Cb 1.19 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.92 1lkj h ALA 102 CO 0.62 -0.18 -0.18 0.00 0.00 0.00 0.00 179.25 179.51 1lkj h ALA 103 N 1.74 -0.49 -0.61 0.00 0.00 -1.92 -0.53 119.26 117.45 1lkj h ALA 103 Ca 0.23 -0.15 -0.02 0.00 0.00 0.00 0.00 54.91 54.97 1lkj h ALA 103 Cb 0.51 0.19 -0.03 0.00 0.00 0.00 0.00 17.79 18.46 1lkj h ALA 103 CO -0.05 -0.70 0.31 0.93 0.00 0.00 0.00 179.25 179.74 1lkj h GLU 104 N -0.65 0.85 -0.65 0.00 4.39 -1.82 -2.14 114.58 114.55 1lkj h GLU 104 Ca -0.05 -0.10 -0.08 0.00 0.34 0.00 0.00 59.36 59.47 1lkj h GLU 104 Cb 0.47 -0.17 -0.03 0.00 -0.10 0.00 0.00 28.75 28.93 1lkj h GLU 104 CO 0.08 0.65 0.11 1.25 -1.16 0.00 0.00 179.01 179.94 1lkj h LEU 105 N 0.85 1.02 -0.45 1.33 6.46 -1.09 -2.24 115.31 121.20 1lkj h LEU 105 Ca 0.21 -0.24 -0.07 0.00 -0.12 0.00 0.00 57.88 57.67 1lkj h LEU 105 Cb 0.06 -0.27 -0.02 0.00 -0.73 0.00 0.00 40.66 39.71 1lkj h LEU 105 CO -0.03 1.01 0.01 0.50 -0.62 0.00 0.00 178.44 179.31 1lkj h LYS 106 N 1.00 0.78 0.00 1.25 3.64 -0.52 -2.14 116.57 120.58 1lkj h LYS 106 Ca 0.20 -0.24 -0.04 0.00 -1.27 0.00 0.00 60.65 59.30 1lkj h LYS 106 Cb 0.43 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 32.17 1lkj h LYS 106 CO 0.01 0.84 -0.18 1.25 -2.27 0.00 0.00 179.45 179.10 1lkj h HIS 107 N 0.63 0.00 -0.05 1.91 2.76 -1.23 -2.46 115.15 116.71 1lkj h HIS 107 Ca 0.13 0.00 -0.10 0.00 -2.20 0.00 0.00 60.37 58.19 1lkj h HIS 107 Cb 0.48 0.00 0.01 0.00 1.55 0.00 0.00 27.41 29.45 1lkj h HIS 107 CO 0.04 0.18 -0.38 0.28 -1.30 0.00 0.00 177.93 176.75 1lkj h VAL 108 N 0.00 1.44 -0.14 5.26 2.07 -1.05 -1.90 116.25 121.93 1lkj h VAL 108 Ca -0.00 -1.84 -0.01 0.00 0.82 0.00 0.00 66.70 65.67 1lkj h VAL 108 Cb 0.34 2.44 -0.01 0.00 -1.52 0.00 0.00 31.29 32.54 1lkj h VAL 108 CO 0.02 0.53 0.05 -0.07 0.02 0.00 0.00 177.57 178.12 1lkj h LEU 109 N -0.18 0.17 0.10 2.57 4.07 -1.16 -0.85 115.31 120.02 1lkj h LEU 109 Ca -0.03 -0.01 -0.26 0.00 0.08 0.00 0.00 57.88 57.66 1lkj h LEU 109 Cb 1.06 -0.04 -0.00 0.00 1.08 0.00 0.00 40.66 42.75 1lkj h LEU 109 CO 0.08 0.16 -1.19 0.74 -1.08 0.00 0.00 178.44 177.14 1lkj h THR 110 N 0.19 1.55 -0.30 0.22 2.02 -1.43 -3.22 112.91 111.94 1lkj h THR 110 Ca 0.05 -3.15 -0.19 0.00 0.77 0.00 0.00 66.41 63.90 1lkj h THR 110 Cb 0.05 2.92 0.00 0.00 -1.74 0.00 0.00 68.15 69.38 1lkj h THR 110 CO -0.01 0.91 -0.54 -1.28 0.37 0.00 0.00 175.52 174.98 1lkj h SER 111 N 0.06 0.99 0.15 4.18 0.87 -0.67 -2.95 113.55 116.18 1lkj h SER 111 Ca -0.11 -0.53 -0.01 0.00 -1.23 0.00 0.00 61.79 59.91 1lkj h SER 111 Cb 1.93 -0.28 -0.00 0.00 -0.44 0.00 0.00 62.40 63.60 1lkj h SER 111 CO 0.19 1.33 -0.07 0.40 -0.53 0.00 0.00 176.83 178.15 1lkj h ILE 112 N 0.68 0.68 0.00 2.23 2.04 -1.27 -3.46 117.51 118.41 1lkj h ILE 112 Ca 0.02 -0.27 0.00 0.00 1.00 0.00 0.00 64.86 65.60 1lkj h ILE 112 Cb 1.15 1.16 0.00 0.00 -0.74 0.00 0.00 36.82 38.39 1lkj h ILE 112 CO 0.12 0.07 0.00 0.61 0.00 0.00 0.00 178.15 178.95 1lkj n GLY 113 N -1.09 0.51 3.13 5.37 0.00 -1.11 -5.05 105.19 106.95 1lkj n GLY 113 Ca -0.03 -0.83 -0.28 0.00 0.00 0.00 0.00 46.02 44.88 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 -1.27 -3.67 -1.63 1.61 -0.58 -1.22 -4.94 120.64 108.95 1lkj n GLU 114 Ca 0.00 -1.52 -0.32 0.00 -0.42 0.00 0.00 57.16 54.91 1lkj n GLU 114 Cb 0.39 -1.61 0.06 0.00 -0.57 0.00 0.00 31.44 29.70 1lkj n GLU 114 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 1lkj n LYS 115 N -4.98 3.01 -4.01 3.49 5.02 -1.26 -4.91 118.16 114.53 1lkj n LYS 115 Ca 0.14 -3.63 -0.32 0.00 -2.02 0.00 0.00 58.31 52.48 1lkj n LYS 115 Cb 0.55 -2.28 -0.15 0.00 -0.02 0.00 0.00 35.03 33.13 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 -3.76 4.21 1.30 -0.35 1.43 -1.26 -5.09 118.68 115.16 1lkj s LEU 116 Ca 0.59 -1.78 -0.21 0.00 -1.03 0.00 0.00 54.13 51.70 1lkj s LEU 116 Cb 0.47 -1.62 0.32 0.00 0.03 0.00 0.00 46.19 45.39 1lkj s LEU 116 CO -0.03 -0.31 1.05 0.42 0.23 0.00 0.00 176.35 177.72 1lkj s THR 117 N 1.03 1.41 0.30 5.49 -4.23 -1.26 -4.72 115.64 113.66 1lkj s THR 117 Ca 0.02 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.53 1lkj s THR 117 Cb -0.20 -2.36 0.18 0.00 1.34 0.00 0.00 72.50 71.46 1lkj s THR 117 CO -0.06 0.00 1.87 0.44 -0.54 0.00 0.00 174.62 176.33 1lkj h ASP 118 N -2.94 0.73 -0.53 3.99 5.19 -1.99 -2.64 116.42 118.23 1lkj h ASP 118 Ca -0.43 -0.11 -0.00 0.00 -0.62 0.00 0.00 57.03 55.87 1lkj h ASP 118 Cb 1.30 -0.19 -0.03 0.00 0.18 0.00 0.00 39.33 40.60 1lkj h ASP 118 CO 0.29 0.69 0.32 0.00 -3.12 0.00 0.00 179.24 177.42 1lkj h ALA 119 N 1.42 0.67 0.05 3.45 0.00 -1.99 -0.29 119.26 122.57 1lkj h ALA 119 Ca 0.18 -0.06 -0.00 0.00 0.00 0.00 0.00 54.91 55.02 1lkj h ALA 119 Cb 0.22 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1lkj h ALA 119 CO -0.01 0.15 -0.02 0.93 0.00 0.00 0.00 179.25 180.30 1lkj h GLU 120 N 0.71 -0.07 0.00 0.00 4.39 -1.81 -2.21 114.58 115.59 1lkj h GLU 120 Ca 0.19 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.88 1lkj h GLU 120 Cb -0.02 0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 28.64 1lkj h GLU 120 CO -0.04 0.03 -0.07 0.28 -1.16 0.00 0.00 179.01 178.05 1lkj h VAL 121 N -0.14 1.00 -0.51 3.13 2.07 -1.29 -2.17 116.25 118.33 1lkj h VAL 121 Ca -0.01 -0.25 -0.05 0.00 0.82 0.00 0.00 66.70 67.21 1lkj h VAL 121 Cb 0.12 1.14 -0.02 0.00 -1.52 0.00 0.00 31.29 31.01 1lkj h VAL 121 CO 0.01 0.07 0.13 -0.78 0.02 0.00 0.00 177.57 177.03 1lkj h ASP 122 N 0.00 0.76 0.01 0.57 1.82 -0.45 0.44 116.42 119.57 1lkj h ASP 122 Ca -0.00 -0.22 -0.10 0.00 -0.39 0.00 0.00 57.03 56.32 1lkj h ASP 122 Cb 0.13 -0.20 -0.01 0.00 0.68 0.00 0.00 39.33 39.93 1lkj h ASP 122 CO 0.01 0.78 -0.29 -0.78 -1.61 0.00 0.00 179.24 177.35 1lkj h ASP 123 N 0.69 0.44 0.88 2.28 3.58 -1.00 -2.68 116.42 120.62 1lkj h ASP 123 Ca 0.16 -0.15 -0.22 0.00 0.42 0.00 0.00 57.03 57.23 1lkj h ASP 123 Cb 0.31 -0.12 -0.02 0.00 1.72 0.00 0.00 39.33 41.22 1lkj h ASP 123 CO -0.00 0.71 -1.04 -0.03 -2.88 0.00 0.00 179.24 176.00 1lkj h MET 124 N 0.38 0.08 -0.55 0.28 4.05 -1.13 -3.23 114.93 114.80 1lkj h MET 124 Ca 0.05 -0.12 -0.05 0.00 -0.28 0.00 0.00 59.70 59.30 1lkj h MET 124 Cb 0.70 0.05 -0.02 0.00 -0.80 0.00 0.00 31.60 31.53 1lkj h MET 124 CO 0.05 1.04 0.15 -0.07 0.23 0.00 0.00 176.91 178.32 1lkj h LEU 125 N 0.02 0.81 -1.03 3.39 3.38 0.08 0.21 115.31 122.17 1lkj h LEU 125 Ca -0.04 -0.22 -0.04 0.00 0.09 0.00 0.00 57.88 57.67 1lkj h LEU 125 Cb 1.79 -0.21 -0.03 0.00 0.09 0.00 0.00 40.66 42.30 1lkj h LEU 125 CO 0.15 0.82 0.23 0.03 0.09 0.00 0.00 178.44 179.75 1lkj h ARG 126 N 0.77 0.92 0.00 1.13 3.08 -1.56 0.88 114.38 119.60 1lkj h ARG 126 Ca 0.17 -0.16 -0.17 0.00 0.07 0.00 0.00 59.98 59.89 1lkj h ARG 126 Cb 0.31 -0.15 -0.02 0.00 0.08 0.00 0.00 29.97 30.18 1lkj h ARG 126 CO -0.00 0.77 -0.83 0.93 -1.07 0.00 0.00 179.97 179.77 1lkj h GLU 127 N 0.90 0.00 0.00 0.04 5.08 -1.51 -2.39 114.58 116.71 1lkj h GLU 127 Ca 0.21 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.57 1lkj h GLU 127 Cb 0.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.46 1lkj h GLU 127 CO -0.02 0.82 -0.32 0.28 -1.00 0.00 0.00 179.01 178.78 1lkj n VAL 128 N -3.30 0.74 -0.16 3.13 0.31 0.71 -4.55 118.33 115.21 1lkj n VAL 128 Ca 0.01 0.35 -0.09 0.00 -0.01 0.00 0.00 64.34 64.59 1lkj n VAL 128 Cb 0.87 -1.96 0.00 0.00 -0.91 0.00 0.00 33.84 31.84 1lkj n VAL 128 CO 0.00 0.00 0.00 -1.28 -1.32 0.00 0.00 176.83 174.23 1lkj h SER 129 N -0.52 0.74 -5.49 4.52 0.87 0.58 -3.47 113.55 110.78 1lkj h SER 129 Ca 0.00 -0.25 -0.41 0.00 -1.23 0.00 0.00 61.79 59.89 1lkj h SER 129 Cb 0.32 -0.20 -0.04 0.00 -0.44 0.00 0.00 62.40 62.04 1lkj h SER 129 CO 0.00 0.81 -0.63 -0.67 -0.53 0.00 0.00 176.83 175.81 1lkj n ASP 130 N -4.45 -4.58 -2.23 6.23 -0.08 -0.86 -3.83 116.55 106.75 1lkj n ASP 130 Ca 0.01 -0.48 -0.03 0.00 -1.51 0.00 0.00 54.79 52.78 1lkj n ASP 130 Cb 0.24 -3.72 -0.02 0.00 2.34 0.00 0.00 41.12 39.96 1lkj n ASP 130 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1lkj n GLY 131 N -1.41 -4.26 1.46 0.27 0.00 -1.26 -5.02 105.19 94.97 1lkj n GLY 131 Ca -0.02 0.78 0.00 0.00 0.00 0.00 0.00 46.02 46.79 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 0.89 -1.92 0.00 1.61 2.88 -1.25 -5.09 113.62 110.75 1lkj n SER 132 Ca -0.19 0.51 0.00 0.00 -1.33 0.00 0.00 58.87 57.86 1lkj n SER 132 Cb 0.29 1.99 0.00 0.00 -0.75 0.00 0.00 64.21 65.75 1lkj n SER 132 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1lkj n GLY 133 N -1.34 2.09 3.74 0.46 0.00 -1.26 -5.07 105.19 103.81 1lkj n GLY 133 Ca 0.00 -0.56 -0.41 0.00 0.00 0.00 0.00 46.02 45.06 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 4.65 0.05 1.61 2.02 -1.26 -2.92 118.70 122.85 1lkj s GLU 134 Ca 0.00 1.34 0.08 0.00 0.02 0.00 0.00 54.97 56.41 1lkj s GLU 134 Cb 0.00 -3.36 -0.03 0.00 0.10 0.00 0.00 34.13 30.84 1lkj s GLU 134 CO 0.00 0.28 -0.22 0.42 0.02 0.00 0.00 175.26 175.76 1lkj s ILE 135 N -0.19 1.79 -0.22 -1.63 1.01 0.13 -4.91 121.20 117.19 1lkj s ILE 135 Ca 0.44 -1.29 -0.24 0.00 0.00 0.00 0.00 60.65 59.56 1lkj s ILE 135 Cb -0.23 -1.56 -0.01 0.00 0.01 0.00 0.00 42.46 40.67 1lkj s ILE 135 CO 0.28 0.21 0.78 0.20 0.00 0.00 0.00 174.94 176.41 1lkj s ASN 136 N -1.29 6.82 0.64 3.58 -0.87 -1.26 -1.86 114.94 120.69 1lkj s ASN 136 Ca 0.09 1.01 0.40 0.00 -1.57 0.00 0.00 52.86 52.79 1lkj s ASN 136 Cb -0.09 -2.42 2.18 0.00 -0.02 0.00 0.00 41.25 40.90 1lkj s ASN 136 CO 0.02 -0.43 2.30 0.16 -2.57 0.00 0.00 177.10 176.58 1lkj h ILE 137 N 5.33 0.12 -0.20 0.60 3.07 -1.93 -2.65 117.51 121.85 1lkj h ILE 137 Ca -0.26 -0.08 0.01 0.00 1.55 0.00 0.00 64.86 66.07 1lkj h ILE 137 Cb 1.11 1.07 -0.01 0.00 -0.27 0.00 0.00 36.82 38.72 1lkj h ILE 137 CO 0.84 0.01 0.11 1.56 -1.05 0.00 0.00 178.15 179.62 1lkj h GLN 138 N 0.00 0.23 -0.31 0.16 1.08 -1.91 0.21 115.11 114.58 1lkj h GLN 138 Ca -0.00 -0.01 -0.07 0.00 -1.45 0.00 0.00 58.65 57.11 1lkj h GLN 138 Cb 0.07 -0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 27.44 1lkj h GLN 138 CO 0.00 0.15 -0.09 1.96 -0.95 0.00 0.00 178.83 179.91 1lkj h GLN 139 N 0.24 0.60 -0.16 1.46 4.20 -1.89 -1.97 115.11 117.58 1lkj h GLN 139 Ca 0.08 -0.24 -0.00 0.00 0.06 0.00 0.00 58.65 58.55 1lkj h GLN 139 Cb -0.00 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 27.74 1lkj h GLN 139 CO -0.04 0.80 0.09 0.35 -0.67 0.00 0.00 178.83 179.35 1lkj h PHE 140 N 0.37 0.23 0.00 2.96 3.04 -1.48 -0.96 116.94 121.09 1lkj h PHE 140 Ca 0.08 -0.01 -0.02 0.00 3.98 0.00 0.00 57.97 62.00 1lkj h PHE 140 Cb 0.58 -0.07 -0.00 0.00 2.56 0.00 0.00 35.95 39.02 1lkj h PHE 140 CO 0.05 0.23 -0.09 0.00 -2.02 0.00 0.00 178.31 176.49 1lkj h ALA 141 N 0.97 1.72 0.01 2.41 0.00 -0.56 -2.10 119.26 121.72 1lkj h ALA 141 Ca 0.06 -0.08 -0.23 0.00 0.00 0.00 0.00 54.91 54.65 1lkj h ALA 141 Cb 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1lkj h ALA 141 CO -0.01 0.11 -0.97 0.00 0.00 0.00 0.00 179.25 178.38 1lkj h ALA 142 N 1.91 0.32 0.00 0.00 0.00 -0.71 -2.67 119.26 118.11 1lkj h ALA 142 Ca -0.00 -0.72 -0.09 0.00 0.00 0.00 0.00 54.91 54.10 1lkj h ALA 142 Cb 0.17 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1lkj h ALA 142 CO 0.01 0.81 -0.43 -0.07 0.00 0.00 0.00 179.25 179.57 1lkj h LEU 143 N 0.24 0.00 -0.02 0.00 3.38 -0.54 -2.87 115.31 115.49 1lkj h LEU 143 Ca -0.09 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.68 1lkj h LEU 143 Cb 1.62 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 42.34 1lkj h LEU 143 CO 0.17 0.43 -0.94 -0.07 0.09 0.00 0.00 178.44 178.12 1lkj h LEU 144 N 0.00 0.00 -9.67 1.67 3.38 -1.43 -3.44 115.31 105.82 1lkj h LEU 144 Ca -0.00 0.00 -0.52 0.00 0.09 0.00 0.00 57.88 57.45 1lkj h LEU 144 Cb 0.77 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 41.49 1lkj h LEU 144 CO 0.06 0.94 0.25 -0.44 0.09 0.00 0.00 178.44 179.34 1lkj s SER 145 N -6.69 7.44 0.00 -0.43 0.01 -1.01 -5.04 113.70 107.99 1lkj s SER 145 Ca 0.01 1.71 0.00 0.00 1.31 0.00 0.00 55.95 58.99 1lkj s SER 145 Cb 0.10 -2.54 0.00 0.00 0.21 0.00 0.00 66.02 63.79 1lkj s SER 145 CO 0.81 0.11 0.46 2.29 0.41 0.00 0.00 173.24 177.32