#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 -5.47 -4.42 -3.46 2.88 -1.26 -4.92 113.62 96.97 1lkj n SER 2 Ca 0.00 0.89 -0.21 0.00 -1.33 0.00 0.00 58.87 58.22 1lkj n SER 2 Cb 0.00 -2.65 -0.10 0.00 -0.75 0.00 0.00 64.21 60.71 1lkj n SER 2 CO 0.00 0.00 0.00 0.21 -1.23 0.00 0.00 175.04 174.02 1lkj s ASN 3 N -4.94 2.55 0.22 -3.46 3.84 -1.26 -5.11 114.94 106.78 1lkj s ASN 3 Ca 0.00 -1.23 -0.30 0.00 0.21 0.00 0.00 52.86 51.54 1lkj s ASN 3 Cb 0.00 -0.13 -0.10 0.00 -0.55 0.00 0.00 41.25 40.48 1lkj s ASN 3 CO 0.00 -0.42 1.44 -0.76 -2.79 0.00 0.00 177.10 174.58 1lkj s LEU 4 N -3.43 4.39 0.74 3.21 1.43 -1.26 -5.01 118.68 118.74 1lkj s LEU 4 Ca 0.30 2.60 -0.06 0.00 -1.03 0.00 0.00 54.13 55.94 1lkj s LEU 4 Cb 0.05 -3.61 0.09 0.00 0.03 0.00 0.00 46.19 42.75 1lkj s LEU 4 CO 0.12 -0.70 1.04 0.42 0.23 0.00 0.00 176.35 177.46 1lkj s THR 5 N 0.29 2.23 0.37 5.49 -4.23 -1.26 -4.81 115.64 113.73 1lkj s THR 5 Ca 0.61 -0.33 0.05 0.00 -1.18 0.00 0.00 61.69 60.85 1lkj s THR 5 Cb -0.41 -2.91 0.28 0.00 1.34 0.00 0.00 72.50 70.80 1lkj s THR 5 CO 0.40 0.00 2.00 -0.33 -0.54 0.00 0.00 174.62 176.14 1lkj h GLU 6 N -0.69 0.71 -0.48 3.99 4.39 -1.99 -0.63 114.58 119.89 1lkj h GLU 6 Ca -0.43 -0.04 -0.11 0.00 0.34 0.00 0.00 59.36 59.12 1lkj h GLU 6 Cb 1.29 -0.16 -0.01 0.00 -0.10 0.00 0.00 28.75 29.77 1lkj h GLU 6 CO 0.52 0.47 -0.14 0.93 -1.16 0.00 0.00 179.01 179.63 1lkj h GLU 7 N 0.73 0.93 -0.24 2.33 4.39 -1.99 -1.58 114.58 119.15 1lkj h GLU 7 Ca 0.25 -0.37 -0.07 0.00 0.34 0.00 0.00 59.36 59.51 1lkj h GLU 7 Cb 0.10 -0.05 -0.01 0.00 -0.10 0.00 0.00 28.75 28.70 1lkj h GLU 7 CO -0.07 1.03 -0.13 1.96 -1.16 0.00 0.00 179.01 180.64 1lkj h GLN 8 N 0.78 0.51 0.00 2.33 1.08 -1.71 -2.61 115.11 115.50 1lkj h GLN 8 Ca 0.12 -0.23 -0.04 0.00 -1.45 0.00 0.00 58.65 57.05 1lkj h GLN 8 Cb 0.70 -0.01 -0.01 0.00 -0.05 0.00 0.00 27.48 28.11 1lkj h GLN 8 CO 0.05 0.78 -0.18 0.82 -0.95 0.00 0.00 178.83 179.36 1lkj h ILE 9 N 0.23 0.98 -0.25 2.54 2.04 -1.10 -2.59 117.51 119.37 1lkj h ILE 9 Ca 0.05 -0.64 -0.14 0.00 1.00 0.00 0.00 64.86 65.13 1lkj h ILE 9 Cb 0.63 1.36 -0.00 0.00 -0.74 0.00 0.00 36.82 38.07 1lkj h ILE 9 CO 0.04 0.17 -0.41 0.00 0.00 0.00 0.00 178.15 177.95 1lkj h ALA 10 N 1.82 0.38 -0.12 1.87 0.00 -1.08 -2.38 119.26 119.77 1lkj h ALA 10 Ca -0.00 -0.46 -0.00 0.00 0.00 0.00 0.00 54.91 54.45 1lkj h ALA 10 Cb 0.34 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1lkj h ALA 10 CO 0.02 0.49 0.06 1.49 0.00 0.00 0.00 179.25 181.31 1lkj h GLU 11 N 0.43 0.16 -0.93 0.00 4.57 -1.09 -2.44 114.58 115.28 1lkj h GLU 11 Ca 0.02 -0.02 0.01 0.00 -1.18 0.00 0.00 59.36 58.19 1lkj h GLU 11 Cb 1.00 -0.03 -0.05 0.00 -0.16 0.00 0.00 28.75 29.52 1lkj h GLU 11 CO 0.09 0.19 0.61 0.74 -1.18 0.00 0.00 179.01 179.46 1lkj h PHE 12 N 0.09 1.18 -0.93 0.92 0.04 -1.52 -2.03 116.94 114.69 1lkj h PHE 12 Ca 0.04 0.02 0.03 0.00 2.80 0.00 0.00 57.97 60.86 1lkj h PHE 12 Cb 0.08 -0.40 -0.05 0.00 2.20 0.00 0.00 35.95 37.78 1lkj h PHE 12 CO -0.04 0.75 0.61 -0.22 -0.60 0.00 0.00 178.31 178.81 1lkj h LYS 13 N 1.27 1.17 0.31 1.51 3.64 -1.09 0.44 116.57 123.82 1lkj h LYS 13 Ca 0.34 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.64 1lkj h LYS 13 Cb -0.13 -0.26 0.00 0.00 -0.41 0.00 0.00 32.23 31.43 1lkj h LYS 13 CO -0.07 0.77 -0.15 0.93 -2.27 0.00 0.00 179.45 178.66 1lkj h GLU 14 N 1.21 -0.40 -0.36 1.90 4.39 -0.91 0.14 114.58 120.55 1lkj h GLU 14 Ca 0.36 0.03 -0.09 0.00 0.34 0.00 0.00 59.36 60.00 1lkj h GLU 14 Cb -0.04 0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 28.68 1lkj h GLU 14 CO -0.10 -0.15 -0.13 0.00 -1.16 0.00 0.00 179.01 177.46 1lkj h ALA 15 N 0.03 1.09 -0.38 3.43 0.00 -1.24 -2.08 119.26 120.11 1lkj h ALA 15 Ca -0.04 -0.30 -0.07 0.00 0.00 0.00 0.00 54.91 54.49 1lkj h ALA 15 Cb 0.43 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.06 1lkj h ALA 15 CO 0.07 0.56 -0.03 0.35 0.00 0.00 0.00 179.25 180.20 1lkj h PHE 16 N 0.58 0.76 0.00 0.00 3.04 0.00 -2.66 116.94 118.67 1lkj h PHE 16 Ca 0.10 -0.14 -0.04 0.00 3.98 0.00 0.00 57.97 61.86 1lkj h PHE 16 Cb 0.57 -0.19 -0.01 0.00 2.56 0.00 0.00 35.95 38.88 1lkj h PHE 16 CO 0.02 0.80 -0.20 0.00 -2.02 0.00 0.00 178.31 176.92 1lkj h ALA 17 N 0.86 1.26 0.00 2.41 0.00 -0.54 -2.01 119.26 121.24 1lkj h ALA 17 Ca 0.10 -0.18 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1lkj h ALA 17 Cb 0.52 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1lkj h ALA 17 CO 0.03 0.25 0.00 1.28 0.00 0.00 0.00 179.25 180.81 1lkj n LEU 18 N -3.70 0.60 -2.03 0.00 4.77 -0.80 -2.73 117.00 113.11 1lkj n LEU 18 Ca -0.01 0.69 -0.06 0.00 -0.03 0.00 0.00 56.01 56.60 1lkj n LEU 18 Cb 0.32 -0.67 0.06 0.00 -2.33 0.00 0.00 43.42 40.80 1lkj n LEU 18 CO 0.33 -0.70 0.12 0.49 -1.33 0.00 0.00 177.39 176.30 1lkj n PHE 19 N -2.21 1.34 -1.14 -1.77 3.72 -0.76 -4.81 117.46 111.83 1lkj n PHE 19 Ca 0.01 -1.80 -0.11 0.00 -0.05 0.00 0.00 57.45 55.51 1lkj n PHE 19 Cb 0.15 -0.25 0.26 0.00 -0.94 0.00 0.00 39.48 38.69 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 -0.52 4.27 0.21 4.37 5.68 -1.10 -4.42 116.55 125.03 1lkj n ASP 20 Ca 0.20 -3.38 0.10 0.00 -0.50 0.00 0.00 54.79 51.21 1lkj n ASP 20 Cb 0.90 -0.76 0.25 0.00 -1.14 0.00 0.00 41.12 40.37 1lkj n ASP 20 CO 0.00 0.00 0.00 0.07 -1.33 0.00 0.00 177.20 175.94 1lkj h LYS 21 N 1.98 0.00 -0.03 0.11 5.09 -1.85 -3.01 116.57 118.86 1lkj h LYS 21 Ca 0.37 0.00 0.01 0.00 0.09 0.00 0.00 60.65 61.11 1lkj h LYS 21 Cb 2.41 0.00 -0.00 0.00 0.10 0.00 0.00 32.23 34.74 1lkj h LYS 21 CO 0.80 0.16 0.03 0.22 -2.09 0.00 0.00 179.45 178.57 1lkj h ASP 22 N 0.00 0.00 0.00 7.07 1.82 -1.81 -3.43 116.42 120.07 1lkj h ASP 22 Ca -0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1lkj h ASP 22 Cb 0.99 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.00 1lkj h ASP 22 CO 0.02 0.00 0.00 0.59 -1.61 0.00 0.00 179.24 178.24 1lkj n ASN 23 N -4.16 0.00 0.13 2.28 3.02 -1.20 -5.09 115.26 110.23 1lkj n ASN 23 Ca -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.53 1lkj n ASN 23 Cb 0.12 0.07 0.00 0.00 -0.61 0.00 0.00 39.78 39.36 1lkj n ASN 23 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1lkj n ASN 24 N -1.29 -2.28 -1.63 6.41 4.05 -1.14 -4.97 115.26 114.40 1lkj n ASN 24 Ca 0.00 0.67 -0.05 0.00 0.45 0.00 0.00 54.58 55.65 1lkj n ASN 24 Cb 0.00 2.32 0.08 0.00 1.23 0.00 0.00 39.78 43.42 1lkj n ASN 24 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 177.26 174.82 1lkj n GLY 25 N -1.29 4.16 3.29 8.20 0.00 -1.26 -4.80 105.19 113.49 1lkj n GLY 25 Ca 0.00 -1.61 -0.14 0.00 0.00 0.00 0.00 46.02 44.27 1lkj n GLY 25 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1lkj s SER 26 N -3.23 -0.35 0.21 1.61 0.01 -1.26 -4.00 113.70 106.68 1lkj s SER 26 Ca 0.39 0.54 0.11 0.00 1.31 0.00 0.00 55.95 58.30 1lkj s SER 26 Cb 0.38 0.61 -0.05 0.00 0.21 0.00 0.00 66.02 67.18 1lkj s SER 26 CO -0.05 -0.29 -0.22 0.27 0.41 0.00 0.00 173.24 173.37 1lkj s ILE 27 N -0.47 2.26 0.54 1.44 -4.36 -0.99 -4.32 121.20 115.29 1lkj s ILE 27 Ca -0.06 -2.11 -0.08 0.00 -0.26 0.00 0.00 60.65 58.14 1lkj s ILE 27 Cb -0.04 -2.11 -0.04 0.00 1.25 0.00 0.00 42.46 41.53 1lkj s ILE 27 CO 0.03 -0.25 0.88 -0.44 0.24 0.00 0.00 174.94 175.40 1lkj s SER 28 N -2.91 6.25 0.58 4.36 0.01 -1.26 -1.25 113.70 119.48 1lkj s SER 28 Ca 0.22 1.12 0.28 0.00 1.31 0.00 0.00 55.95 58.89 1lkj s SER 28 Cb -0.06 -2.34 1.74 0.00 0.21 0.00 0.00 66.02 65.57 1lkj s SER 28 CO 0.10 -0.69 2.24 0.28 0.41 0.00 0.00 173.24 175.58 1lkj h SER 29 N 0.02 0.00 -0.58 2.44 0.02 -1.97 -1.80 113.55 111.67 1lkj h SER 29 Ca -0.46 0.00 -0.09 0.00 -0.84 0.00 0.00 61.79 60.40 1lkj h SER 29 Cb 1.20 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.72 1lkj h SER 29 CO 0.62 0.01 -0.00 0.28 -1.14 0.00 0.00 176.83 176.59 1lkj h SER 30 N 0.00 1.01 1.20 3.07 0.02 -1.95 -2.68 113.55 114.22 1lkj h SER 30 Ca -0.00 -0.31 0.00 0.00 -0.84 0.00 0.00 61.79 60.64 1lkj h SER 30 Cb 0.02 -0.27 0.00 0.00 0.14 0.00 0.00 62.40 62.29 1lkj h SER 30 CO 0.00 1.07 -0.16 -0.62 -1.14 0.00 0.00 176.83 175.98 1lkj n GLU 31 N -4.22 0.20 0.00 3.45 1.02 -0.73 -3.92 120.64 116.45 1lkj n GLU 31 Ca 0.02 0.14 -0.10 0.00 -0.02 0.00 0.00 57.16 57.20 1lkj n GLU 31 Cb 0.34 -1.71 -0.05 0.00 -0.02 0.00 0.00 31.44 30.01 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 -0.11 -1.19 -4.62 5.85 -1.05 -1.15 115.31 113.04 1lkj h LEU 32 Ca 0.00 0.03 0.06 0.00 0.84 0.00 0.00 57.88 58.81 1lkj h LEU 32 Cb 0.68 0.07 -0.06 0.00 0.37 0.00 0.00 40.66 41.72 1lkj h LEU 32 CO 0.00 -0.04 0.57 0.00 -0.34 0.00 0.00 178.44 178.62 1lkj h ALA 33 N 1.07 1.55 -0.30 1.25 0.00 -1.68 -1.32 119.26 119.82 1lkj h ALA 33 Ca 0.05 -0.02 -0.11 0.00 0.00 0.00 0.00 54.91 54.83 1lkj h ALA 33 Cb 0.09 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1lkj h ALA 33 CO -0.10 0.32 -0.25 1.15 0.00 0.00 0.00 179.25 180.37 1lkj h THR 34 N 0.98 1.27 -0.76 0.00 2.02 -1.58 -2.61 112.91 112.23 1lkj h THR 34 Ca 0.37 -1.32 -0.03 0.00 0.77 0.00 0.00 66.41 66.20 1lkj h THR 34 Cb 0.20 1.31 -0.03 0.00 -1.74 0.00 0.00 68.15 67.89 1lkj h THR 34 CO -0.14 0.43 0.35 0.58 0.37 0.00 0.00 175.52 177.11 1lkj h VAL 35 N 0.52 1.25 -0.53 3.16 2.07 -0.07 -2.30 116.25 120.35 1lkj h VAL 35 Ca 0.07 -0.71 -0.10 0.00 0.82 0.00 0.00 66.70 66.79 1lkj h VAL 35 Cb 0.71 0.31 -0.02 0.00 -1.52 0.00 0.00 31.29 30.77 1lkj h VAL 35 CO 0.05 0.30 -0.07 0.24 0.02 0.00 0.00 177.57 178.11 1lkj h MET 36 N 1.07 0.97 -0.15 1.57 2.86 -1.28 -2.15 114.93 117.83 1lkj h MET 36 Ca 0.26 -0.33 -0.03 0.00 -2.06 0.00 0.00 59.70 57.54 1lkj h MET 36 Cb 0.14 -0.08 -0.01 0.00 0.06 0.00 0.00 31.60 31.71 1lkj h MET 36 CO -0.03 1.00 -0.05 0.00 1.06 0.00 0.00 176.91 178.89 1lkj h ARG 37 N 0.87 0.21 0.04 1.72 3.08 -1.09 -0.07 114.38 119.15 1lkj h ARG 37 Ca 0.15 -0.03 -0.24 0.00 0.07 0.00 0.00 59.98 59.93 1lkj h ARG 37 Cb 0.61 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.62 1lkj h ARG 37 CO 0.04 0.28 -1.02 1.03 -1.07 0.00 0.00 179.97 179.23 1lkj h SER 38 N 0.21 0.47 0.87 7.04 0.87 -1.05 -3.15 113.55 118.81 1lkj h SER 38 Ca 0.05 -0.41 -0.01 0.00 -1.23 0.00 0.00 61.79 60.19 1lkj h SER 38 Cb 0.23 -0.15 -0.00 0.00 -0.44 0.00 0.00 62.40 62.04 1lkj h SER 38 CO 0.01 1.23 -0.05 -0.07 -0.53 0.00 0.00 176.83 177.43 1lkj h LEU 39 N 0.17 0.00 0.00 2.23 3.38 -0.88 -3.45 115.31 116.76 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 1.68 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.43 1lkj h LEU 39 CO 0.17 0.05 0.00 0.61 0.09 0.00 0.00 178.44 179.36 1lkj n GLY 40 N -0.10 1.42 3.62 0.83 0.00 -0.95 -5.11 105.19 104.90 1lkj n GLY 40 Ca 0.00 0.00 -0.28 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 2.40 -0.41 0.99 1.43 -0.08 -5.00 118.68 118.00 1lkj s LEU 41 Ca 0.00 -1.52 0.04 0.00 -1.03 0.00 0.00 54.13 51.62 1lkj s LEU 41 Cb 0.00 -0.61 0.29 0.00 0.03 0.00 0.00 46.19 45.90 1lkj s LEU 41 CO 0.00 -0.70 1.14 -0.24 0.23 0.00 0.00 176.35 176.79 1lkj n SER 42 N -1.07 -2.04 -4.75 2.29 2.88 -1.26 -4.08 113.62 105.60 1lkj n SER 42 Ca -0.09 -2.79 -0.41 0.00 -1.33 0.00 0.00 58.87 54.25 1lkj n SER 42 Cb 0.67 1.49 -0.04 0.00 -0.75 0.00 0.00 64.21 65.57 1lkj n SER 42 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 1lkj s PRO 43 N 0.30 4.54 1.33 -1.46 0.04 -1.26 -5.03 135.00 133.47 1lkj s PRO 43 Ca 0.25 1.85 -0.22 0.00 0.04 0.00 0.00 61.00 62.92 1lkj s PRO 43 Cb 0.26 -3.22 0.34 0.00 0.04 0.00 0.00 34.50 31.91 1lkj s PRO 43 CO -0.14 0.02 1.03 -1.12 0.04 0.00 0.00 177.00 176.82 1lkj s SER 44 N -0.25 -0.23 0.48 6.66 0.01 -1.26 -4.63 113.70 114.48 1lkj s SER 44 Ca 0.50 0.66 0.19 0.00 1.31 0.00 0.00 55.95 58.60 1lkj s SER 44 Cb -0.32 -0.90 1.19 0.00 0.21 0.00 0.00 66.02 66.20 1lkj s SER 44 CO 0.39 -4.83 2.04 -0.08 0.41 0.00 0.00 173.24 171.17 1lkj h GLU 45 N -3.06 0.00 -0.29 12.44 4.81 -1.99 -1.80 114.58 124.68 1lkj h GLU 45 Ca -0.42 0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 58.71 1lkj h GLU 45 Cb 1.31 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.68 1lkj h GLU 45 CO 0.28 0.14 -0.21 0.00 -0.73 0.00 0.00 179.01 178.50 1lkj h ALA 46 N 1.86 0.42 -0.16 2.92 0.00 -2.00 -1.11 119.26 121.19 1lkj h ALA 46 Ca -0.00 -0.36 -0.13 0.00 0.00 0.00 0.00 54.91 54.42 1lkj h ALA 46 Cb 0.27 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.96 1lkj h ALA 46 CO 0.02 0.37 -0.46 0.93 0.00 0.00 0.00 179.25 180.11 1lkj h GLU 47 N 0.40 0.40 -0.28 0.00 5.08 -1.78 -2.65 114.58 115.75 1lkj h GLU 47 Ca 0.06 -0.22 -0.16 0.00 -1.00 0.00 0.00 59.36 58.04 1lkj h GLU 47 Cb 0.75 0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.01 1lkj h GLU 47 CO 0.06 0.78 -0.48 0.28 -1.00 0.00 0.00 179.01 178.65 1lkj h VAL 48 N 0.32 1.29 -0.68 3.13 2.07 -1.25 -2.68 116.25 118.45 1lkj h VAL 48 Ca 0.02 -1.67 -0.05 0.00 0.82 0.00 0.00 66.70 65.81 1lkj h VAL 48 Cb 0.93 1.58 -0.03 0.00 -1.52 0.00 0.00 31.29 32.26 1lkj h VAL 48 CO 0.08 0.54 0.21 -1.13 0.02 0.00 0.00 177.57 177.29 1lkj h ASN 49 N 0.60 0.99 -0.04 0.57 -1.24 -1.08 -0.65 115.58 114.74 1lkj h ASN 49 Ca 0.03 -0.21 -0.00 0.00 0.71 0.00 0.00 56.30 56.83 1lkj h ASN 49 Cb 1.05 -0.26 -0.00 0.00 0.73 0.00 0.00 38.32 39.84 1lkj h ASN 49 CO 0.10 0.94 0.02 0.44 -1.29 0.00 0.00 177.43 177.64 1lkj h ASP 50 N 0.99 0.05 -0.59 1.15 5.19 -1.39 0.30 116.42 122.12 1lkj h ASP 50 Ca 0.22 -0.10 -0.01 0.00 -0.62 0.00 0.00 57.03 56.52 1lkj h ASP 50 Cb 0.30 -0.01 -0.03 0.00 0.18 0.00 0.00 39.33 39.77 1lkj h ASP 50 CO -0.01 0.13 0.33 -0.07 -3.12 0.00 0.00 179.24 176.50 1lkj h LEU 51 N -0.04 0.74 -1.24 1.55 4.07 -1.33 -1.90 115.31 117.16 1lkj h LEU 51 Ca 0.01 -0.09 -0.08 0.00 0.08 0.00 0.00 57.88 57.80 1lkj h LEU 51 Cb 0.09 -0.19 -0.01 0.00 1.08 0.00 0.00 40.66 41.63 1lkj h LEU 51 CO -0.00 0.62 -0.37 0.24 -1.08 0.00 0.00 178.44 177.85 1lkj h MET 52 N 0.80 0.00 -0.51 1.13 2.86 -0.90 -2.58 114.93 115.74 1lkj h MET 52 Ca 0.21 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.77 1lkj h MET 52 Cb 0.04 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.68 1lkj h MET 52 CO -0.03 0.37 -0.01 -0.97 1.06 0.00 0.00 176.91 177.32 1lkj h ASN 53 N 0.00 0.83 -0.15 1.22 -1.24 0.40 0.36 115.58 117.00 1lkj h ASN 53 Ca -0.00 -0.22 -0.22 0.00 0.71 0.00 0.00 56.30 56.57 1lkj h ASN 53 Cb 0.69 -0.22 0.01 0.00 0.73 0.00 0.00 38.32 39.52 1lkj h ASN 53 CO 0.05 0.90 -0.74 -0.08 -1.29 0.00 0.00 177.43 176.28 1lkj h GLU 54 N 0.80 0.79 0.16 6.67 4.81 -1.16 -3.36 114.58 123.28 1lkj h GLU 54 Ca 0.15 -0.62 -0.01 0.00 -0.13 0.00 0.00 59.36 58.75 1lkj h GLU 54 Cb 0.49 0.12 0.00 0.00 0.63 0.00 0.00 28.75 30.00 1lkj h GLU 54 CO 0.02 1.23 -0.08 0.82 -0.73 0.00 0.00 179.01 180.28 1lkj h ILE 55 N 0.55 0.00 -1.83 2.32 2.04 -1.29 -3.41 117.51 115.90 1lkj h ILE 55 Ca -0.04 -0.55 -0.50 0.00 1.00 0.00 0.00 64.86 64.78 1lkj h ILE 55 Cb 1.36 0.00 -0.00 0.00 -0.74 0.00 0.00 36.82 37.44 1lkj h ILE 55 CO 0.15 0.00 1.53 -0.62 0.00 0.00 0.00 178.15 179.21 1lkj s ASP 56 N -4.48 4.87 -0.16 1.72 2.15 0.12 -4.78 116.67 116.11 1lkj s ASP 56 Ca -0.03 1.08 -0.12 0.00 0.43 0.00 0.00 52.55 53.91 1lkj s ASP 56 Cb 0.00 -2.51 -0.05 0.00 -0.30 0.00 0.00 42.92 40.06 1lkj s ASP 56 CO 0.09 -2.55 -0.17 0.52 -0.17 0.00 0.00 175.17 172.89 1lkj n VAL 57 N 7.76 1.44 -1.17 1.11 0.31 -1.26 -4.47 118.33 122.06 1lkj n VAL 57 Ca 0.31 0.17 -0.10 0.00 -0.01 0.00 0.00 64.34 64.71 1lkj n VAL 57 Cb 0.52 -2.34 0.25 0.00 -0.91 0.00 0.00 33.84 31.36 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 -4.57 4.05 0.00 4.52 2.03 -1.26 -4.88 116.55 116.44 1lkj n ASP 58 Ca -0.12 -3.42 0.00 0.00 0.52 0.00 0.00 54.79 51.77 1lkj n ASP 58 Cb 0.36 -0.74 0.00 0.00 -0.72 0.00 0.00 41.12 40.02 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 -0.65 2.94 3.20 0.27 0.00 -1.26 -5.00 105.19 104.68 1lkj n GLY 59 Ca 0.44 -0.15 -0.28 0.00 0.00 0.00 0.00 46.02 46.03 1lkj n GLY 59 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1lkj s ASN 60 N 0.72 2.51 -0.30 1.61 -0.87 -1.26 -4.96 114.94 112.39 1lkj s ASN 60 Ca 0.00 -0.41 -0.12 0.00 -1.57 0.00 0.00 52.86 50.76 1lkj s ASN 60 Cb 0.00 -0.61 0.17 0.00 -0.02 0.00 0.00 41.25 40.79 1lkj s ASN 60 CO 0.00 0.20 0.90 -2.28 -2.57 0.00 0.00 177.10 173.36 1lkj s HIS 61 N -0.14 -0.87 -0.18 2.20 2.46 -1.26 -4.43 115.29 113.07 1lkj s HIS 61 Ca -0.01 1.29 -0.24 0.00 0.47 0.00 0.00 55.06 56.57 1lkj s HIS 61 Cb -0.11 0.44 -0.02 0.00 -0.13 0.00 0.00 32.58 32.76 1lkj s HIS 61 CO 0.02 -0.45 0.79 -0.65 -2.47 0.00 0.00 174.74 171.99 1lkj s GLN 62 N 2.66 4.27 -0.42 2.88 -0.21 -1.26 -4.23 119.66 123.35 1lkj s GLN 62 Ca 0.00 0.94 -0.29 0.00 0.02 0.00 0.00 55.36 56.03 1lkj s GLN 62 Cb -0.09 -3.58 0.03 0.00 1.00 0.00 0.00 33.01 30.37 1lkj s GLN 62 CO -0.17 -0.32 1.12 0.42 -2.12 0.00 0.00 175.29 174.22 1lkj s ILE 63 N 2.15 4.30 0.53 1.08 1.01 -0.38 -4.90 121.20 124.99 1lkj s ILE 63 Ca 0.36 1.40 -0.07 0.00 0.00 0.00 0.00 60.65 62.34 1lkj s ILE 63 Cb -0.16 -4.54 -0.04 0.00 0.01 0.00 0.00 42.46 37.73 1lkj s ILE 63 CO 0.12 -0.83 0.87 -1.61 0.00 0.00 0.00 174.94 173.49 1lkj s GLU 64 N 4.19 3.53 0.56 2.79 2.02 -1.26 -2.34 118.70 128.19 1lkj s GLU 64 Ca 0.47 0.37 0.28 0.00 0.02 0.00 0.00 54.97 56.11 1lkj s GLU 64 Cb -0.09 -2.27 1.48 0.00 0.10 0.00 0.00 34.13 33.34 1lkj s GLU 64 CO 0.26 -0.34 1.96 0.35 0.02 0.00 0.00 175.26 177.51 1lkj h PHE 65 N 0.03 0.00 0.07 1.61 3.57 -1.96 0.50 116.94 120.76 1lkj h PHE 65 Ca -0.46 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.04 1lkj h PHE 65 Cb 1.20 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.94 1lkj h PHE 65 CO 0.60 0.00 -0.03 0.66 -2.23 0.00 0.00 178.31 177.31 1lkj h SER 66 N 0.00 -0.08 -0.08 0.41 4.64 -1.93 -2.13 113.55 114.38 1lkj h SER 66 Ca 0.23 -0.48 -0.08 0.00 -0.47 0.00 0.00 61.79 60.99 1lkj h SER 66 Cb 1.08 0.02 -0.01 0.00 -0.31 0.00 0.00 62.40 63.18 1lkj h SER 66 CO -0.00 0.48 -0.17 -0.33 -0.87 0.00 0.00 176.83 175.93 1lkj h GLU 67 N -0.68 0.45 -0.10 4.77 5.08 -1.68 -2.57 114.58 119.85 1lkj h GLU 67 Ca -0.01 -0.14 -0.01 0.00 -1.00 0.00 0.00 59.36 58.19 1lkj h GLU 67 Cb 0.56 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.76 1lkj h GLU 67 CO 0.02 0.62 0.01 0.35 -1.00 0.00 0.00 179.01 179.01 1lkj h PHE 68 N 0.41 0.19 -0.55 4.33 3.57 -0.96 -0.94 116.94 122.98 1lkj h PHE 68 Ca 0.07 -0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.54 1lkj h PHE 68 Cb 0.55 -0.05 -0.03 0.00 2.79 0.00 0.00 35.95 39.21 1lkj h PHE 68 CO 0.02 0.39 0.34 -0.07 -2.23 0.00 0.00 178.31 176.75 1lkj h LEU 69 N -0.07 0.65 -0.04 0.59 3.38 -1.27 0.24 115.31 118.79 1lkj h LEU 69 Ca 0.03 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 57.96 1lkj h LEU 69 Cb 0.31 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 40.89 1lkj h LEU 69 CO 0.00 0.49 -0.04 0.00 0.09 0.00 0.00 178.44 178.98 1lkj h ALA 70 N 1.62 0.06 -0.52 1.53 0.00 -1.25 -2.16 119.26 118.55 1lkj h ALA 70 Ca 0.20 -0.27 -0.04 0.00 0.00 0.00 0.00 54.91 54.80 1lkj h ALA 70 Cb -0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 17.79 17.71 1lkj h ALA 70 CO -0.04 -0.15 0.17 -0.07 0.00 0.00 0.00 179.25 179.15 1lkj h LEU 71 N -0.37 0.71 -0.51 0.00 3.38 -0.88 -2.53 115.31 115.11 1lkj h LEU 71 Ca 0.01 -0.10 -0.06 0.00 0.09 0.00 0.00 57.88 57.81 1lkj h LEU 71 Cb 0.55 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 1lkj h LEU 71 CO 0.01 0.67 0.06 0.24 0.09 0.00 0.00 178.44 179.51 1lkj h MET 72 N 0.75 0.85 -0.63 1.13 2.86 -0.91 -2.25 114.93 116.73 1lkj h MET 72 Ca 0.17 -0.24 -0.02 0.00 -2.06 0.00 0.00 59.70 57.55 1lkj h MET 72 Cb 0.22 -0.09 -0.03 0.00 0.06 0.00 0.00 31.60 31.75 1lkj h MET 72 CO -0.01 0.85 0.30 1.03 1.06 0.00 0.00 176.91 180.14 1lkj h SER 73 N 0.73 0.81 0.52 1.22 0.87 -1.02 0.85 113.55 117.52 1lkj h SER 73 Ca 0.15 -0.08 -0.10 0.00 -1.23 0.00 0.00 61.79 60.52 1lkj h SER 73 Cb 0.43 -0.21 -0.01 0.00 -0.44 0.00 0.00 62.40 62.17 1lkj h SER 73 CO 0.01 0.69 -0.50 0.03 -0.53 0.00 0.00 176.83 176.54 1lkj h ARG 74 N 0.89 0.00 0.00 2.24 3.08 -1.20 -1.39 114.38 118.00 1lkj h ARG 74 Ca 0.22 0.00 -0.30 0.00 0.07 0.00 0.00 59.98 59.97 1lkj h ARG 74 Cb 0.10 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 30.10 1lkj h ARG 74 CO -0.03 0.50 -1.78 1.04 -1.07 0.00 0.00 179.97 178.63 1lkj n GLN 75 N -3.92 0.64 0.14 0.04 6.02 -0.76 -4.06 117.38 115.48 1lkj n GLN 75 Ca -0.01 0.27 0.02 0.00 -0.01 0.00 0.00 57.00 57.27 1lkj n GLN 75 Cb 0.52 -1.77 0.11 0.00 1.02 0.00 0.00 30.24 30.11 1lkj n GLN 75 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.06 175.98 1lkj h LEU 76 N 0.00 0.00-10.25 1.08 3.38 0.75 -3.45 115.31 106.82 1lkj h LEU 76 Ca -0.31 0.00 -0.44 0.00 0.09 0.00 0.00 57.88 57.22 1lkj h LEU 76 Cb 2.04 0.00 0.19 0.00 0.09 0.00 0.00 40.66 42.98 1lkj h LEU 76 CO 0.07 0.53 0.08 -1.59 0.09 0.00 0.00 178.44 177.62 1lkj s LYS 77 N -3.13 -0.51 0.02 1.13 -2.85 -0.53 -5.05 119.74 108.82 1lkj s LYS 77 Ca 0.02 0.60 0.06 0.00 -1.00 0.00 0.00 55.97 55.66 1lkj s LYS 77 Cb 0.09 -1.62 -0.02 0.00 -2.06 0.00 0.00 37.83 34.22 1lkj s LYS 77 CO 0.74 -3.39 -0.18 0.45 0.10 0.00 0.00 175.35 173.06 1lkj s SER 78 N -3.01 2.17 0.00 0.03 0.15 -1.26 -5.02 113.70 106.76 1lkj s SER 78 Ca 0.67 -0.44 0.00 0.00 0.70 0.00 0.00 55.95 56.88 1lkj s SER 78 Cb -0.21 -0.19 0.00 0.00 -1.71 0.00 0.00 66.02 63.90 1lkj s SER 78 CO 0.61 0.15 0.00 0.59 1.20 0.00 0.00 173.24 175.80 1lkj n ASN 79 N 2.13 0.99 -4.71 5.45 3.02 -1.26 -4.94 115.26 115.94 1lkj n ASN 79 Ca -0.16 -0.68 -0.42 0.00 -0.03 0.00 0.00 54.58 53.28 1lkj n ASN 79 Cb 0.54 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 39.68 1lkj n ASN 79 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1lkj s ASP 80 N -0.68 7.38 0.35 6.41 -1.08 -1.26 -4.93 116.67 122.86 1lkj s ASP 80 Ca 0.00 1.68 0.17 0.00 -0.52 0.00 0.00 52.55 53.88 1lkj s ASP 80 Cb 0.00 -2.57 0.58 0.00 -1.46 0.00 0.00 42.92 39.46 1lkj s ASP 80 CO 0.00 -0.25 1.69 0.77 0.52 0.00 0.00 175.17 177.90 1lkj h SER 81 N 6.70 0.00 -0.48 -0.34 4.64 -1.98 -3.06 113.55 119.03 1lkj h SER 81 Ca -0.41 0.00 0.11 0.00 -0.47 0.00 0.00 61.79 61.02 1lkj h SER 81 Cb 1.22 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.29 1lkj h SER 81 CO 0.75 0.42 0.33 1.05 -0.87 0.00 0.00 176.83 178.51 1lkj h GLU 82 N 0.00 0.13 -0.36 4.77 4.11 -1.92 -1.54 114.58 119.77 1lkj h GLU 82 Ca -0.00 -0.01 -0.00 0.00 0.07 0.00 0.00 59.36 59.42 1lkj h GLU 82 Cb 0.98 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.18 1lkj h GLU 82 CO 0.05 0.08 0.22 1.96 0.07 0.00 0.00 179.01 181.40 1lkj h GLN 83 N 0.13 0.49 0.00 1.06 4.20 -1.92 0.20 115.11 119.26 1lkj h GLN 83 Ca 0.22 -0.04 -0.00 0.00 0.06 0.00 0.00 58.65 58.90 1lkj h GLN 83 Cb 0.72 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.39 1lkj h GLN 83 CO -0.03 0.35 -0.00 0.93 -0.67 0.00 0.00 178.83 179.41 1lkj h GLU 84 N 0.48 -0.00 -0.25 1.46 4.39 -1.47 -1.66 114.58 117.53 1lkj h GLU 84 Ca 0.13 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.81 1lkj h GLU 84 Cb -0.01 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.62 1lkj h GLU 84 CO -0.03 0.16 0.06 -0.07 -1.16 0.00 0.00 179.01 177.97 1lkj h LEU 85 N -0.16 0.32 -0.61 1.33 3.38 -1.33 -2.19 115.31 116.05 1lkj h LEU 85 Ca -0.00 -0.03 -0.12 0.00 0.09 0.00 0.00 57.88 57.81 1lkj h LEU 85 Cb 0.16 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.82 1lkj h LEU 85 CO 0.00 0.34 -0.23 -0.07 0.09 0.00 0.00 178.44 178.57 1lkj h LEU 86 N 0.36 0.88 -0.34 1.67 3.38 -0.25 -2.40 115.31 118.60 1lkj h LEU 86 Ca 0.09 -0.33 -0.02 0.00 0.09 0.00 0.00 57.88 57.71 1lkj h LEU 86 Cb 0.15 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.64 1lkj h LEU 86 CO -0.00 1.07 0.14 -0.33 0.09 0.00 0.00 178.44 179.40 1lkj h GLU 87 N 0.75 0.51 -0.34 1.13 5.08 -0.68 -0.31 114.58 120.71 1lkj h GLU 87 Ca 0.10 -0.09 -0.01 0.00 -1.00 0.00 0.00 59.36 58.36 1lkj h GLU 87 Cb 0.76 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.92 1lkj h GLU 87 CO 0.06 0.51 0.19 0.00 -1.00 0.00 0.00 179.01 178.77 1lkj h ALA 88 N 0.98 0.44 -0.65 3.43 0.00 -1.41 -2.30 119.26 119.75 1lkj h ALA 88 Ca 0.11 -0.07 -0.05 0.00 0.00 0.00 0.00 54.91 54.90 1lkj h ALA 88 Cb 0.19 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 1lkj h ALA 88 CO -0.01 -0.04 0.20 0.74 0.00 0.00 0.00 179.25 180.15 1lkj h PHE 89 N 0.43 1.01 -0.32 0.00 0.04 -1.28 -2.24 116.94 114.59 1lkj h PHE 89 Ca 0.12 -0.09 -0.01 0.00 2.80 0.00 0.00 57.97 60.79 1lkj h PHE 89 Cb 0.05 -0.30 -0.02 0.00 2.20 0.00 0.00 35.95 37.89 1lkj h PHE 89 CO -0.03 0.81 0.14 -0.22 -0.60 0.00 0.00 178.31 178.40 1lkj h LYS 90 N 0.96 0.44 -0.25 1.51 1.63 -0.67 -1.98 116.57 118.21 1lkj h LYS 90 Ca 0.21 -0.05 -0.14 0.00 -0.85 0.00 0.00 60.65 59.82 1lkj h LYS 90 Cb 0.27 -0.09 -0.00 0.00 -0.60 0.00 0.00 32.23 31.81 1lkj h LYS 90 CO -0.01 0.36 -0.40 0.28 -3.45 0.00 0.00 179.45 176.23 1lkj h VAL 91 N 0.44 1.31 0.00 2.00 2.07 -0.86 -3.01 116.25 118.19 1lkj h VAL 91 Ca 0.11 -1.60 -0.04 0.00 0.82 0.00 0.00 66.70 65.99 1lkj h VAL 91 Cb 0.08 1.73 -0.01 0.00 -1.52 0.00 0.00 31.29 31.57 1lkj h VAL 91 CO -0.01 0.51 -0.20 -0.26 0.02 0.00 0.00 177.57 177.62 1lkj h PHE 92 N 0.43 0.00 -3.82 1.57 -1.00 -1.09 -3.43 116.94 109.59 1lkj h PHE 92 Ca 0.02 0.00 -0.43 0.00 2.81 0.00 0.00 57.97 60.37 1lkj h PHE 92 Cb 1.00 0.00 0.17 0.00 3.61 0.00 0.00 35.95 40.73 1lkj h PHE 92 CO 0.08 0.20 0.27 0.34 -1.61 0.00 0.00 178.31 177.59 1lkj s ASP 93 N -6.56 2.17 0.00 2.17 2.15 -0.79 -5.04 116.67 110.77 1lkj s ASP 93 Ca -0.03 0.55 0.00 0.00 0.43 0.00 0.00 52.55 53.51 1lkj s ASP 93 Cb 0.14 -0.78 0.00 0.00 -0.30 0.00 0.00 42.92 41.98 1lkj s ASP 93 CO 0.65 -3.34 0.00 0.29 -0.17 0.00 0.00 175.17 172.60 1lkj n LYS 94 N -4.22 0.00 0.00 4.34 4.76 -1.26 -4.94 118.16 116.83 1lkj n LYS 94 Ca 0.13 0.20 0.00 0.00 -2.87 0.00 0.00 58.31 55.77 1lkj n LYS 94 Cb 0.59 -0.65 0.00 0.00 -1.84 0.00 0.00 35.03 33.13 1lkj n LYS 94 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1lkj n ASN 95 N -1.96 0.00 -1.48 4.39 3.02 -1.26 -5.01 115.26 112.96 1lkj n ASN 95 Ca 0.00 0.01 -0.01 0.00 -0.03 0.00 0.00 54.58 54.55 1lkj n ASN 95 Cb 0.00 -0.35 0.02 0.00 -0.61 0.00 0.00 39.78 38.84 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 1.81 -0.10 0.12 7.41 0.00 -1.26 -5.01 105.19 108.16 1lkj n GLY 96 Ca 0.00 -0.04 -0.21 0.00 0.00 0.00 0.00 46.02 45.78 1lkj n GLY 96 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1lkj h ASP 97 N 0.21 0.47 -0.52 1.61 1.82 -1.97 -3.48 116.42 114.56 1lkj h ASP 97 Ca -0.15 -0.93 0.00 0.00 -0.39 0.00 0.00 57.03 55.56 1lkj h ASP 97 Cb 0.99 -0.15 0.00 0.00 0.68 0.00 0.00 39.33 40.85 1lkj h ASP 97 CO -0.07 1.47 0.00 0.61 -1.61 0.00 0.00 179.24 179.64 1lkj n GLY 98 N 1.69 0.96 2.82 -0.78 0.00 -1.26 -4.98 105.19 103.63 1lkj n GLY 98 Ca -0.17 -0.49 -0.30 0.00 0.00 0.00 0.00 46.02 45.07 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 -0.52 2.63 0.21 0.99 1.43 -1.26 -2.75 118.68 119.41 1lkj s LEU 99 Ca 0.00 -1.56 0.08 0.00 -1.03 0.00 0.00 54.13 51.62 1lkj s LEU 99 Cb 0.00 -1.02 -0.05 0.00 0.03 0.00 0.00 46.19 45.15 1lkj s LEU 99 CO 0.00 -0.37 -0.15 0.27 0.23 0.00 0.00 176.35 176.34 1lkj s ILE 100 N 1.48 1.81 0.63 -0.59 -4.36 -0.93 -4.84 121.20 114.40 1lkj s ILE 100 Ca 0.06 -2.23 -0.11 0.00 -0.26 0.00 0.00 60.65 58.11 1lkj s ILE 100 Cb -0.18 -2.08 -0.03 0.00 1.25 0.00 0.00 42.46 41.41 1lkj s ILE 100 CO -0.17 -0.57 1.04 -0.55 0.24 0.00 0.00 174.94 174.93 1lkj s SER 101 N -3.34 6.14 0.55 4.36 0.15 -1.26 -0.34 113.70 119.96 1lkj s SER 101 Ca 0.23 1.40 0.29 0.00 0.70 0.00 0.00 55.95 58.58 1lkj s SER 101 Cb -0.01 -2.42 1.46 0.00 -1.71 0.00 0.00 66.02 63.34 1lkj s SER 101 CO 0.08 -0.93 1.92 0.00 1.20 0.00 0.00 173.24 175.51 1lkj h ALA 102 N -0.36 2.55 0.22 5.45 0.00 -1.93 -1.40 119.26 123.79 1lkj h ALA 102 Ca -0.44 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.44 1lkj h ALA 102 Cb 1.20 0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.04 1lkj h ALA 102 CO 0.62 -0.86 -0.11 0.00 0.00 0.00 0.00 179.25 178.90 1lkj h ALA 103 N 1.58 -0.29 0.00 0.00 0.00 -1.97 -1.52 119.26 117.05 1lkj h ALA 103 Ca 0.31 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 55.03 1lkj h ALA 103 Cb 1.35 0.11 -0.00 0.00 0.00 0.00 0.00 17.79 19.25 1lkj h ALA 103 CO -0.00 -0.52 -0.11 0.93 0.00 0.00 0.00 179.25 179.54 1lkj h GLU 104 N -0.58 0.00 -0.23 0.00 5.08 -1.64 -2.44 114.58 114.76 1lkj h GLU 104 Ca -0.03 0.00 -0.08 0.00 -1.00 0.00 0.00 59.36 58.25 1lkj h GLU 104 Cb 0.43 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.67 1lkj h GLU 104 CO 0.05 0.11 -0.18 1.25 -1.00 0.00 0.00 179.01 179.24 1lkj h LEU 105 N 0.00 0.56 -0.73 1.33 5.85 -1.14 -2.37 115.31 118.80 1lkj h LEU 105 Ca -0.00 -0.45 -0.03 0.00 0.84 0.00 0.00 57.88 58.24 1lkj h LEU 105 Cb 0.21 -0.16 -0.03 0.00 0.37 0.00 0.00 40.66 41.05 1lkj h LEU 105 CO 0.01 0.89 0.36 0.50 -0.34 0.00 0.00 178.44 179.87 1lkj h LYS 106 N 0.23 1.05 -0.66 1.25 3.64 -0.83 -2.02 116.57 119.22 1lkj h LYS 106 Ca 0.04 -0.15 -0.05 0.00 -1.27 0.00 0.00 60.65 59.22 1lkj h LYS 106 Cb 0.72 -0.19 -0.03 0.00 -0.41 0.00 0.00 32.23 32.31 1lkj h LYS 106 CO 0.05 0.82 0.22 1.25 -2.27 0.00 0.00 179.45 179.52 1lkj h HIS 107 N 1.03 1.02 -0.38 1.91 2.76 -1.41 -2.31 115.15 117.77 1lkj h HIS 107 Ca 0.25 -0.08 -0.05 0.00 -2.20 0.00 0.00 60.37 58.29 1lkj h HIS 107 Cb 0.11 -0.30 -0.01 0.00 1.55 0.00 0.00 27.41 28.75 1lkj h HIS 107 CO 0.01 0.81 0.05 0.28 -1.30 0.00 0.00 177.93 177.77 1lkj h VAL 108 N 0.97 1.24 0.00 5.26 2.07 -0.98 -1.91 116.25 122.90 1lkj h VAL 108 Ca 0.22 -0.89 -0.02 0.00 0.82 0.00 0.00 66.70 66.83 1lkj h VAL 108 Cb 0.25 1.09 -0.00 0.00 -1.52 0.00 0.00 31.29 31.11 1lkj h VAL 108 CO -0.01 0.30 -0.11 -0.07 0.02 0.00 0.00 177.57 177.70 1lkj h LEU 109 N 0.47 0.00 -0.06 2.57 4.07 -1.13 -1.95 115.31 119.28 1lkj h LEU 109 Ca 0.11 0.00 -0.16 0.00 0.08 0.00 0.00 57.88 57.91 1lkj h LEU 109 Cb 0.39 0.00 0.01 0.00 1.08 0.00 0.00 40.66 42.14 1lkj h LEU 109 CO 0.01 0.11 -0.59 0.74 -1.08 0.00 0.00 178.44 177.63 1lkj h THR 110 N 0.00 1.38 -0.60 0.22 2.02 -1.02 -2.75 112.91 112.16 1lkj h THR 110 Ca -0.00 -1.96 -0.02 0.00 0.77 0.00 0.00 66.41 65.20 1lkj h THR 110 Cb 0.20 2.35 -0.03 0.00 -1.74 0.00 0.00 68.15 68.93 1lkj h THR 110 CO 0.01 0.58 0.28 -1.28 0.37 0.00 0.00 175.52 175.49 1lkj h SER 111 N 0.08 0.79 0.00 4.18 0.87 -0.97 -1.76 113.55 116.74 1lkj h SER 111 Ca -0.06 -0.14 -0.00 0.00 -1.23 0.00 0.00 61.79 60.36 1lkj h SER 111 Cb 1.26 -0.20 -0.00 0.00 -0.44 0.00 0.00 62.40 63.02 1lkj h SER 111 CO 0.12 0.71 -0.00 0.40 -0.53 0.00 0.00 176.83 177.53 1lkj h ILE 112 N 0.82 0.31 0.00 2.23 2.04 -1.42 -3.45 117.51 118.04 1lkj h ILE 112 Ca 0.20 -0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.06 1lkj h ILE 112 Cb 0.13 1.00 0.00 0.00 -0.74 0.00 0.00 36.82 37.22 1lkj h ILE 112 CO -0.02 0.00 0.00 0.61 0.00 0.00 0.00 178.15 178.74 1lkj n GLY 113 N -1.22 0.67 3.58 5.37 0.00 -0.66 -4.99 105.19 107.94 1lkj n GLY 113 Ca -0.03 -0.71 -0.41 0.00 0.00 0.00 0.00 46.02 44.87 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 -1.95 3.26 -1.04 1.61 0.41 -1.04 -4.89 118.70 115.07 1lkj s GLU 114 Ca 0.00 0.53 -0.12 0.00 -0.41 0.00 0.00 54.97 54.97 1lkj s GLU 114 Cb 0.00 -4.14 -0.08 0.00 -1.78 0.00 0.00 34.13 28.13 1lkj s GLU 114 CO 0.00 -1.98 2.19 1.17 -0.49 0.00 0.00 175.26 176.15 1lkj n LYS 115 N 8.67 2.24 -3.35 1.61 0.00 -1.26 -4.83 118.16 121.24 1lkj n LYS 115 Ca 0.14 -1.79 -0.32 0.00 0.00 0.00 0.00 58.31 56.33 1lkj n LYS 115 Cb 0.49 -2.72 -0.06 0.00 0.00 0.00 0.00 35.03 32.75 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 0.63 4.15 0.45 3.14 1.43 -1.26 -5.08 118.68 122.15 1lkj s LEU 116 Ca 0.49 1.01 -0.05 0.00 -1.03 0.00 0.00 54.13 54.55 1lkj s LEU 116 Cb 0.13 -3.75 -0.04 0.00 0.03 0.00 0.00 46.19 42.56 1lkj s LEU 116 CO -0.00 -0.09 0.76 0.42 0.23 0.00 0.00 176.35 177.66 1lkj s THR 117 N -1.83 4.92 0.59 5.49 -4.23 -1.26 -4.95 115.64 114.36 1lkj s THR 117 Ca 0.48 0.19 0.30 0.00 -1.18 0.00 0.00 61.69 61.48 1lkj s THR 117 Cb -0.11 -3.84 0.36 0.00 1.34 0.00 0.00 72.50 70.24 1lkj s THR 117 CO 0.20 -0.77 2.24 0.44 -0.54 0.00 0.00 174.62 176.19 1lkj h ASP 118 N 0.44 0.00 -0.04 3.99 3.32 -1.99 -1.21 116.42 120.93 1lkj h ASP 118 Ca -0.47 0.00 -0.11 0.00 0.02 0.00 0.00 57.03 56.47 1lkj h ASP 118 Cb 1.20 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 40.74 1lkj h ASP 118 CO 0.62 0.00 -0.31 0.00 -1.72 0.00 0.00 179.24 177.83 1lkj h ALA 119 N 1.97 1.01 0.16 3.45 0.00 -1.98 -1.04 119.26 122.81 1lkj h ALA 119 Ca 0.01 -0.38 -0.01 0.00 0.00 0.00 0.00 54.91 54.53 1lkj h ALA 119 Cb 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.74 1lkj h ALA 119 CO -0.00 0.59 -0.07 0.93 0.00 0.00 0.00 179.25 180.70 1lkj h GLU 120 N 0.43 -0.20 0.00 0.00 4.39 -1.60 -1.64 114.58 115.97 1lkj h GLU 120 Ca 0.05 0.01 -0.02 0.00 0.34 0.00 0.00 59.36 59.75 1lkj h GLU 120 Cb 0.76 0.05 -0.00 0.00 -0.10 0.00 0.00 28.75 29.45 1lkj h GLU 120 CO 0.06 0.21 -0.10 0.28 -1.16 0.00 0.00 179.01 178.29 1lkj h VAL 121 N -0.70 0.63 -0.03 3.13 2.07 -1.54 -0.86 116.25 118.94 1lkj h VAL 121 Ca -0.02 -0.44 -0.14 0.00 0.82 0.00 0.00 66.70 66.92 1lkj h VAL 121 Cb 0.50 1.28 0.01 0.00 -1.52 0.00 0.00 31.29 31.56 1lkj h VAL 121 CO 0.04 0.10 -0.54 0.44 0.02 0.00 0.00 177.57 177.63 1lkj h ASP 122 N 0.00 0.53 0.85 0.57 3.32 -1.09 -1.52 116.42 119.08 1lkj h ASP 122 Ca -0.00 -0.72 -0.09 0.00 0.02 0.00 0.00 57.03 56.24 1lkj h ASP 122 Cb 0.27 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 39.64 1lkj h ASP 122 CO 0.01 1.18 -0.42 0.44 -1.72 0.00 0.00 179.24 178.73 1lkj h ASP 123 N -0.06 0.00 0.53 6.45 5.19 -0.96 -2.72 116.42 124.84 1lkj h ASP 123 Ca -0.06 0.00 -0.29 0.00 -0.62 0.00 0.00 57.03 56.07 1lkj h ASP 123 Cb 1.23 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.75 1lkj h ASP 123 CO 0.11 0.42 -1.28 0.24 -3.12 0.00 0.00 179.24 175.61 1lkj h MET 124 N 0.00 0.34 -0.40 3.56 2.86 -1.18 -3.04 114.93 117.08 1lkj h MET 124 Ca -0.00 -0.57 -0.14 0.00 -2.06 0.00 0.00 59.70 56.92 1lkj h MET 124 Cb 0.96 0.21 -0.01 0.00 0.06 0.00 0.00 31.60 32.82 1lkj h MET 124 CO 0.05 1.27 -0.31 -0.07 1.06 0.00 0.00 176.91 178.91 1lkj h LEU 125 N 0.10 0.97 -0.88 1.22 3.38 -1.22 0.21 115.31 119.08 1lkj h LEU 125 Ca -0.16 -0.44 -0.08 0.00 0.09 0.00 0.00 57.88 57.29 1lkj h LEU 125 Cb 1.99 -0.27 -0.02 0.00 0.09 0.00 0.00 40.66 42.45 1lkj h LEU 125 CO 0.22 1.21 -0.07 -0.09 0.09 0.00 0.00 178.44 179.79 1lkj h ARG 126 N 0.74 0.75 0.00 1.13 2.43 -1.58 0.82 114.38 118.68 1lkj h ARG 126 Ca 0.07 -0.23 -0.21 0.00 -0.81 0.00 0.00 59.98 58.80 1lkj h ARG 126 Cb 0.90 -0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 30.35 1lkj h ARG 126 CO 0.08 0.81 -1.02 1.49 -1.51 0.00 0.00 179.97 179.82 1lkj h GLU 127 N 0.68 0.01 0.00 0.20 4.57 -1.44 -3.39 114.58 115.22 1lkj h GLU 127 Ca 0.12 -0.02 -0.02 0.00 -1.18 0.00 0.00 59.36 58.26 1lkj h GLU 127 Cb 0.53 0.01 -0.00 0.00 -0.16 0.00 0.00 28.75 29.12 1lkj h GLU 127 CO 0.03 1.00 -0.70 0.28 -1.18 0.00 0.00 179.01 178.44 1lkj n VAL 128 N -3.35 1.44 -1.62 0.32 0.31 0.05 -4.85 118.33 110.64 1lkj n VAL 128 Ca -0.00 0.17 -0.45 0.00 -0.01 0.00 0.00 64.34 64.05 1lkj n VAL 128 Cb 0.94 -2.35 -0.04 0.00 -0.91 0.00 0.00 33.84 31.48 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 -4.56 3.44 -1.19 4.52 2.88 0.28 -4.70 113.62 114.30 1lkj n SER 129 Ca -0.11 0.59 -0.03 0.00 -1.33 0.00 0.00 58.87 57.98 1lkj n SER 129 Cb 0.36 -1.48 -0.01 0.00 -0.75 0.00 0.00 64.21 62.33 1lkj n SER 129 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1lkj n ASP 130 N 9.24 -0.68 0.00 -3.46 2.03 -1.26 -4.70 116.55 117.72 1lkj n ASP 130 Ca 0.27 -1.35 0.00 0.00 0.52 0.00 0.00 54.79 54.22 1lkj n ASP 130 Cb 0.38 0.25 0.00 0.00 -0.72 0.00 0.00 41.12 41.03 1lkj n ASP 130 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1lkj n GLY 131 N -0.26 1.23 0.81 0.27 0.00 -1.26 -5.11 105.19 100.87 1lkj n GLY 131 Ca -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 46.02 45.78 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 -1.05 1.61 2.88 -1.26 -5.01 113.62 110.80 1lkj n SER 132 Ca 0.00 0.00 -0.05 0.00 -1.33 0.00 0.00 58.87 57.49 1lkj n SER 132 Cb 0.00 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 63.41 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 3.55 0.60 3.12 0.46 0.00 -1.26 -5.13 105.19 106.53 1lkj n GLY 133 Ca 0.00 -0.13 -0.09 0.00 0.00 0.00 0.00 46.02 45.80 1lkj n GLY 133 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1lkj s GLU 134 N 0.00 0.69 0.05 1.61 8.01 -1.26 -4.48 118.70 123.33 1lkj s GLU 134 Ca 0.05 -1.22 0.03 0.00 0.01 0.00 0.00 54.97 53.85 1lkj s GLU 134 Cb 0.06 -0.02 -0.02 0.00 -4.31 0.00 0.00 34.13 29.84 1lkj s GLU 134 CO -0.03 -0.05 -0.11 0.42 0.01 0.00 0.00 175.26 175.50 1lkj s ILE 135 N -3.51 0.79 -0.16 -1.63 1.01 0.54 -4.77 121.20 113.47 1lkj s ILE 135 Ca 0.07 -1.11 -0.21 0.00 0.00 0.00 0.00 60.65 59.39 1lkj s ILE 135 Cb 0.05 -0.80 -0.03 0.00 0.01 0.00 0.00 42.46 41.69 1lkj s ILE 135 CO -0.06 -0.27 0.64 0.21 0.00 0.00 0.00 174.94 175.46 1lkj s ASN 136 N -1.53 6.76 0.53 3.58 3.84 -1.26 -2.19 114.94 124.68 1lkj s ASN 136 Ca -0.05 0.93 0.34 0.00 0.21 0.00 0.00 52.86 54.29 1lkj s ASN 136 Cb -0.09 -2.36 1.56 0.00 -0.55 0.00 0.00 41.25 39.80 1lkj s ASN 136 CO 0.01 -0.22 2.02 0.16 -2.79 0.00 0.00 177.10 176.28 1lkj h ILE 137 N 5.05 0.00 0.07 -5.21 3.07 -1.90 -3.04 117.51 115.54 1lkj h ILE 137 Ca -0.34 -0.33 -0.00 0.00 1.55 0.00 0.00 64.86 65.74 1lkj h ILE 137 Cb 1.16 1.26 0.00 0.00 -0.27 0.00 0.00 36.82 38.97 1lkj h ILE 137 CO 0.77 0.00 -0.03 -0.61 -1.05 0.00 0.00 178.15 177.23 1lkj h GLN 138 N 0.00 -0.08 -0.53 0.16 4.15 -1.92 -0.19 115.11 116.71 1lkj h GLN 138 Ca 0.00 0.01 -0.03 0.00 0.77 0.00 0.00 58.65 59.39 1lkj h GLN 138 Cb 0.34 0.02 -0.03 0.00 0.21 0.00 0.00 27.48 28.03 1lkj h GLN 138 CO 0.00 0.30 0.19 1.96 -1.93 0.00 0.00 178.83 179.35 1lkj h GLN 139 N -0.49 0.77 -0.26 1.69 4.20 -1.95 -1.60 115.11 117.46 1lkj h GLN 139 Ca -0.01 -0.12 -0.15 0.00 0.06 0.00 0.00 58.65 58.43 1lkj h GLN 139 Cb 0.43 -0.13 -0.00 0.00 0.30 0.00 0.00 27.48 28.08 1lkj h GLN 139 CO 0.01 0.65 -0.42 0.35 -0.67 0.00 0.00 178.83 178.76 1lkj h PHE 140 N 0.76 0.93 -0.17 2.96 3.57 -1.49 -1.62 116.94 121.88 1lkj h PHE 140 Ca 0.18 -0.32 -0.06 0.00 3.53 0.00 0.00 57.97 61.30 1lkj h PHE 140 Cb 0.19 -0.18 -0.01 0.00 2.79 0.00 0.00 35.95 38.74 1lkj h PHE 140 CO 0.01 1.10 -0.17 0.00 -2.23 0.00 0.00 178.31 177.02 1lkj h ALA 141 N 0.66 1.40 0.00 2.41 0.00 -0.72 -2.44 119.26 120.57 1lkj h ALA 141 Ca 0.02 -0.25 -0.16 0.00 0.00 0.00 0.00 54.91 54.53 1lkj h ALA 141 Cb 1.02 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.69 1lkj h ALA 141 CO 0.10 0.42 -0.74 0.00 0.00 0.00 0.00 179.25 179.02 1lkj h ALA 142 N 1.57 0.54 -0.18 0.00 0.00 -1.20 -2.93 119.26 117.05 1lkj h ALA 142 Ca 0.05 -0.68 -0.16 0.00 0.00 0.00 0.00 54.91 54.12 1lkj h ALA 142 Cb 0.47 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1lkj h ALA 142 CO 0.03 0.93 -0.56 -0.07 0.00 0.00 0.00 179.25 179.58 1lkj h LEU 143 N 0.00 0.62 -0.28 0.00 3.38 -0.84 -3.07 115.31 115.11 1lkj h LEU 143 Ca -0.01 -0.33 -0.13 0.00 0.09 0.00 0.00 57.88 57.50 1lkj h LEU 143 Cb 1.54 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 42.10 1lkj h LEU 143 CO 0.10 1.05 -0.63 -0.07 0.09 0.00 0.00 178.44 178.97 1lkj h LEU 144 N 0.43 0.00 0.00 1.67 3.38 -1.50 -3.45 115.31 115.83 1lkj h LEU 144 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.98 1lkj h LEU 144 Cb 1.10 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.85 1lkj h LEU 144 CO 0.10 0.63 0.00 -1.20 0.09 0.00 0.00 178.44 178.07 1lkj n SER 145 N -3.39 -1.66 -0.76 -0.43 7.64 -1.11 -5.07 113.62 108.85 1lkj n SER 145 Ca 0.01 -0.09 0.13 0.00 1.01 0.00 0.00 58.87 59.92 1lkj n SER 145 Cb 0.73 0.00 0.28 0.00 -1.01 0.00 0.00 64.21 64.21 1lkj n SER 145 CO 0.00 0.00 0.00 1.17 -3.01 0.00 0.00 175.04 173.20