#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lkj s SER 2 N 0.00 3.50 0.19 4.04 1.04 -1.26 -5.14 113.70 116.07 1lkj s SER 2 Ca 0.00 -0.74 -0.10 0.00 0.48 0.00 0.00 55.95 55.59 1lkj s SER 2 Cb 0.00 -0.31 -0.01 0.00 0.10 0.00 0.00 66.02 65.80 1lkj s SER 2 CO 0.00 0.16 0.36 0.21 0.98 0.00 0.00 173.24 174.95 1lkj s ASN 3 N -2.27 -0.02 -0.06 7.02 3.84 -1.26 -5.13 114.94 117.05 1lkj s ASN 3 Ca 0.17 -0.88 -0.29 0.00 0.21 0.00 0.00 52.86 52.07 1lkj s ASN 3 Cb -0.09 0.49 -0.02 0.00 -0.55 0.00 0.00 41.25 41.08 1lkj s ASN 3 CO 0.08 -0.98 0.97 -0.76 -2.79 0.00 0.00 177.10 173.62 1lkj s LEU 4 N -2.99 4.30 0.86 3.21 1.43 -1.26 -5.04 118.68 119.19 1lkj s LEU 4 Ca 0.19 1.55 -0.08 0.00 -1.03 0.00 0.00 54.13 54.76 1lkj s LEU 4 Cb 0.02 -3.52 0.18 0.00 0.03 0.00 0.00 46.19 42.90 1lkj s LEU 4 CO 0.03 -0.35 1.18 0.42 0.23 0.00 0.00 176.35 177.87 1lkj s THR 5 N 1.53 2.02 0.32 5.49 -4.23 -1.26 -4.78 115.64 114.72 1lkj s THR 5 Ca 0.49 -0.31 0.01 0.00 -1.18 0.00 0.00 61.69 60.70 1lkj s THR 5 Cb -0.19 -2.71 0.20 0.00 1.34 0.00 0.00 72.50 71.14 1lkj s THR 5 CO 0.22 0.00 1.91 -0.33 -0.54 0.00 0.00 174.62 175.87 1lkj h GLU 6 N -1.15 0.77 -0.26 3.99 5.08 -1.98 -0.28 114.58 120.75 1lkj h GLU 6 Ca -0.39 -0.11 -0.04 0.00 -1.00 0.00 0.00 59.36 57.82 1lkj h GLU 6 Cb 1.24 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 30.34 1lkj h GLU 6 CO 0.35 0.63 0.02 0.93 -1.00 0.00 0.00 179.01 179.94 1lkj h GLU 7 N 0.76 0.44 -0.33 2.33 5.08 -1.99 -0.19 114.58 120.69 1lkj h GLU 7 Ca 0.18 -0.13 -0.06 0.00 -1.00 0.00 0.00 59.36 58.35 1lkj h GLU 7 Cb 0.15 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.35 1lkj h GLU 7 CO -0.02 0.59 -0.02 1.96 -1.00 0.00 0.00 179.01 180.52 1lkj h GLN 8 N 0.23 0.59 0.00 2.33 1.08 -1.85 -2.40 115.11 115.09 1lkj h GLN 8 Ca 0.07 -0.20 -0.05 0.00 -1.45 0.00 0.00 58.65 57.03 1lkj h GLN 8 Cb 0.38 -0.05 -0.01 0.00 -0.05 0.00 0.00 27.48 27.76 1lkj h GLN 8 CO 0.01 0.73 -0.22 0.82 -0.95 0.00 0.00 178.83 179.22 1lkj h ILE 9 N 0.38 1.14 -0.25 2.54 2.04 -1.00 -2.30 117.51 120.07 1lkj h ILE 9 Ca 0.09 -0.76 -0.14 0.00 1.00 0.00 0.00 64.86 65.04 1lkj h ILE 9 Cb 0.48 1.41 -0.01 0.00 -0.74 0.00 0.00 36.82 37.97 1lkj h ILE 9 CO 0.02 0.22 -0.44 0.00 0.00 0.00 0.00 178.15 177.95 1lkj h ALA 10 N 1.78 0.76 0.03 1.87 0.00 -0.71 -2.37 119.26 120.62 1lkj h ALA 10 Ca -0.00 -0.46 -0.00 0.00 0.00 0.00 0.00 54.91 54.44 1lkj h ALA 10 Cb 0.40 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1lkj h ALA 10 CO 0.03 0.66 -0.01 1.49 0.00 0.00 0.00 179.25 181.42 1lkj h GLU 11 N 0.50 -0.04 -0.34 0.00 4.81 -0.93 -2.59 114.58 116.00 1lkj h GLU 11 Ca 0.03 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1lkj h GLU 11 Cb 0.97 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.34 1lkj h GLU 11 CO 0.09 0.23 0.22 0.74 -0.73 0.00 0.00 179.01 179.56 1lkj h PHE 12 N -0.30 0.43 -0.47 0.92 0.04 -1.50 -2.16 116.94 113.91 1lkj h PHE 12 Ca -0.00 0.01 -0.02 0.00 2.80 0.00 0.00 57.97 60.76 1lkj h PHE 12 Cb 0.28 -0.15 -0.02 0.00 2.20 0.00 0.00 35.95 38.26 1lkj h PHE 12 CO 0.01 0.27 0.22 -0.22 -0.60 0.00 0.00 178.31 178.00 1lkj h LYS 13 N 0.46 0.67 -0.28 1.51 3.64 -1.16 0.28 116.57 121.69 1lkj h LYS 13 Ca 0.12 -0.10 0.00 0.00 -1.27 0.00 0.00 60.65 59.40 1lkj h LYS 13 Cb -0.05 -0.12 -0.01 0.00 -0.41 0.00 0.00 32.23 31.64 1lkj h LYS 13 CO -0.03 0.58 0.18 0.93 -2.27 0.00 0.00 179.45 178.84 1lkj h GLU 14 N 0.61 0.38 -0.30 1.90 5.08 -1.01 0.20 114.58 121.44 1lkj h GLU 14 Ca 0.16 -0.03 -0.12 0.00 -1.00 0.00 0.00 59.36 58.36 1lkj h GLU 14 Cb 0.13 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.28 1lkj h GLU 14 CO -0.02 0.28 -0.33 0.00 -1.00 0.00 0.00 179.01 177.95 1lkj h ALA 15 N 1.08 0.87 -0.06 3.43 0.00 -1.29 -2.20 119.26 121.10 1lkj h ALA 15 Ca 0.10 -0.41 -0.01 0.00 0.00 0.00 0.00 54.91 54.59 1lkj h ALA 15 Cb -0.01 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 17.66 1lkj h ALA 15 CO -0.02 0.63 -0.01 0.35 0.00 0.00 0.00 179.25 180.20 1lkj h PHE 16 N 0.55 0.12 0.00 0.00 3.04 -0.05 -2.89 116.94 117.71 1lkj h PHE 16 Ca 0.06 -0.03 -0.02 0.00 3.98 0.00 0.00 57.97 61.97 1lkj h PHE 16 Cb 0.83 -0.03 -0.00 0.00 2.56 0.00 0.00 35.95 39.30 1lkj h PHE 16 CO 0.04 0.44 -0.08 0.00 -2.02 0.00 0.00 178.31 176.68 1lkj h ALA 17 N 0.67 1.72 0.00 2.41 0.00 -0.59 -1.42 119.26 122.04 1lkj h ALA 17 Ca 0.01 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 54.84 1lkj h ALA 17 Cb 0.40 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 18.17 1lkj h ALA 17 CO 0.01 0.10 -0.08 -0.07 0.00 0.00 0.00 179.25 179.21 1lkj h LEU 18 N 0.00 0.00 -3.38 0.00 3.38 -1.17 -2.41 115.31 111.72 1lkj h LEU 18 Ca -0.00 0.00 -0.25 0.00 0.09 0.00 0.00 57.88 57.72 1lkj h LEU 18 Cb 0.16 0.00 -0.17 0.00 0.09 0.00 0.00 40.66 40.74 1lkj h LEU 18 CO 0.01 0.08 -0.35 0.49 0.09 0.00 0.00 178.44 178.76 1lkj n PHE 19 N -3.98 1.30 -3.64 1.13 3.72 -0.55 -5.03 117.46 110.42 1lkj n PHE 19 Ca -0.03 -1.82 -0.21 0.00 -0.05 0.00 0.00 57.45 55.34 1lkj n PHE 19 Cb 0.16 -0.44 -0.04 0.00 -0.94 0.00 0.00 39.48 38.23 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 -2.99 4.97 0.00 4.37 2.15 -0.91 -4.64 116.67 119.61 1lkj s ASP 20 Ca 0.45 -0.79 0.00 0.00 0.43 0.00 0.00 52.55 52.65 1lkj s ASP 20 Cb 0.40 -0.56 0.00 0.00 -0.30 0.00 0.00 42.92 42.46 1lkj s ASP 20 CO -0.01 -0.64 0.20 0.29 -0.17 0.00 0.00 175.17 174.83 1lkj n LYS 21 N -1.51 0.00 -0.62 4.34 4.76 -1.26 -4.94 118.16 118.92 1lkj n LYS 21 Ca 0.03 0.00 -0.02 0.00 -2.87 0.00 0.00 58.31 55.45 1lkj n LYS 21 Cb 0.62 -0.63 -0.02 0.00 -1.84 0.00 0.00 35.03 33.16 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 -0.34 -0.29 0.05 4.39 2.03 -1.26 -5.04 116.55 116.09 1lkj n ASP 22 Ca 0.00 -0.59 0.00 0.00 0.52 0.00 0.00 54.79 54.72 1lkj n ASP 22 Cb 0.00 0.09 0.00 0.00 -0.72 0.00 0.00 41.12 40.49 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 0.00 -0.82 -3.76 1.67 2.85 -1.26 -5.15 115.26 108.79 1lkj n ASN 23 Ca -0.08 0.36 -0.30 0.00 -0.11 0.00 0.00 54.58 54.45 1lkj n ASN 23 Cb 0.37 1.01 0.25 0.00 1.24 0.00 0.00 39.78 42.66 1lkj n ASN 23 CO 0.00 0.00 0.00 0.20 -2.11 0.00 0.00 177.26 175.35 1lkj s ASN 24 N -1.54 0.43 -0.56 1.20 -0.87 -1.26 -4.98 114.94 107.35 1lkj s ASN 24 Ca 0.00 0.74 0.06 0.00 -1.57 0.00 0.00 52.86 52.08 1lkj s ASN 24 Cb 0.00 -1.04 0.34 0.00 -0.02 0.00 0.00 41.25 40.53 1lkj s ASN 24 CO 0.00 -4.44 0.94 0.61 -2.57 0.00 0.00 177.10 171.64 1lkj n GLY 25 N -0.28 5.46 3.00 0.66 0.00 -1.26 -4.70 105.19 108.07 1lkj n GLY 25 Ca 0.12 -2.70 -0.17 0.00 0.00 0.00 0.00 46.02 43.28 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 -3.40 0.82 0.23 1.61 0.01 -1.26 -2.35 113.70 109.35 1lkj s SER 26 Ca 0.48 -0.17 0.09 0.00 1.31 0.00 0.00 55.95 57.66 1lkj s SER 26 Cb 0.29 -0.08 -0.05 0.00 0.21 0.00 0.00 66.02 66.39 1lkj s SER 26 CO -0.14 0.05 -0.16 0.27 0.41 0.00 0.00 173.24 173.68 1lkj s ILE 27 N -0.29 1.97 0.55 1.44 -4.36 -0.15 -4.48 121.20 115.87 1lkj s ILE 27 Ca 0.01 -2.26 -0.08 0.00 -0.26 0.00 0.00 60.65 58.07 1lkj s ILE 27 Cb -0.03 -2.11 -0.04 0.00 1.25 0.00 0.00 42.46 41.53 1lkj s ILE 27 CO -0.00 -0.53 0.90 -0.44 0.24 0.00 0.00 174.94 175.12 1lkj s SER 28 N -3.35 6.23 0.26 4.36 0.01 -1.26 0.82 113.70 120.77 1lkj s SER 28 Ca 0.24 1.15 -0.05 0.00 1.31 0.00 0.00 55.95 58.60 1lkj s SER 28 Cb -0.02 -2.33 0.31 0.00 0.21 0.00 0.00 66.02 64.18 1lkj s SER 28 CO 0.09 -0.73 1.93 0.77 0.41 0.00 0.00 173.24 175.72 1lkj h SER 29 N -0.04 1.09 -0.25 2.44 4.64 -1.86 -1.40 113.55 118.17 1lkj h SER 29 Ca -0.46 -0.04 0.07 0.00 -0.47 0.00 0.00 61.79 60.90 1lkj h SER 29 Cb 1.20 -0.27 -0.01 0.00 -0.31 0.00 0.00 62.40 63.01 1lkj h SER 29 CO 0.62 0.80 0.21 0.28 -0.87 0.00 0.00 176.83 177.87 1lkj h SER 30 N 1.28 0.00 0.72 4.97 0.02 -1.92 0.23 113.55 118.86 1lkj h SER 30 Ca 0.34 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.29 1lkj h SER 30 Cb -0.13 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.41 1lkj h SER 30 CO -0.07 0.00 -0.99 -0.62 -1.14 0.00 0.00 176.83 174.00 1lkj n GLU 31 N -4.12 0.44 0.25 3.45 1.02 -0.58 -4.25 120.64 116.86 1lkj n GLU 31 Ca 0.03 0.05 -0.17 0.00 -0.02 0.00 0.00 57.16 57.05 1lkj n GLU 31 Cb 0.36 -1.70 -0.09 0.00 -0.02 0.00 0.00 31.44 29.99 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 -1.26 -1.58 -4.62 5.85 -0.40 0.22 115.31 113.53 1lkj h LEU 32 Ca 0.00 0.11 0.08 0.00 0.84 0.00 0.00 57.88 58.91 1lkj h LEU 32 Cb 0.86 0.42 -0.04 0.00 0.37 0.00 0.00 40.66 42.28 1lkj h LEU 32 CO 0.00 -0.60 0.41 0.00 -0.34 0.00 0.00 178.44 177.90 1lkj h ALA 33 N -0.62 1.92 -0.28 1.25 0.00 -1.75 -1.10 119.26 118.67 1lkj h ALA 33 Ca -0.04 -0.01 -0.15 0.00 0.00 0.00 0.00 54.91 54.70 1lkj h ALA 33 Cb 0.80 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 1lkj h ALA 33 CO -0.09 -0.04 -0.45 1.15 0.00 0.00 0.00 179.25 179.82 1lkj h THR 34 N 0.50 1.29 -0.80 0.00 2.02 -1.52 -2.52 112.91 111.88 1lkj h THR 34 Ca 0.27 -1.64 -0.01 0.00 0.77 0.00 0.00 66.41 65.80 1lkj h THR 34 Cb 0.43 1.56 -0.04 0.00 -1.74 0.00 0.00 68.15 68.36 1lkj h THR 34 CO -0.08 0.53 0.45 0.58 0.37 0.00 0.00 175.52 177.37 1lkj h VAL 35 N 0.57 1.23 -0.23 3.16 2.07 0.70 -1.62 116.25 122.13 1lkj h VAL 35 Ca 0.04 -0.55 -0.15 0.00 0.82 0.00 0.00 66.70 66.85 1lkj h VAL 35 Cb 1.01 0.13 -0.01 0.00 -1.52 0.00 0.00 31.29 30.90 1lkj h VAL 35 CO 0.10 0.25 -0.48 0.24 0.02 0.00 0.00 177.57 177.70 1lkj h MET 36 N 1.11 0.61 -0.33 1.57 2.86 -1.35 -1.19 114.93 118.22 1lkj h MET 36 Ca 0.28 -0.35 -0.08 0.00 -2.06 0.00 0.00 59.70 57.50 1lkj h MET 36 Cb 0.00 0.03 -0.02 0.00 0.06 0.00 0.00 31.60 31.67 1lkj h MET 36 CO -0.05 0.96 -0.11 0.00 1.06 0.00 0.00 176.91 178.77 1lkj h ARG 37 N 0.49 0.57 0.08 1.72 3.08 -0.96 0.54 114.38 119.90 1lkj h ARG 37 Ca 0.03 -0.17 -0.25 0.00 0.07 0.00 0.00 59.98 59.66 1lkj h ARG 37 Cb 1.01 -0.06 -0.01 0.00 0.08 0.00 0.00 29.97 31.00 1lkj h ARG 37 CO 0.09 0.68 -1.15 1.03 -1.07 0.00 0.00 179.97 179.55 1lkj h SER 38 N 0.53 0.30 0.37 7.04 0.87 -1.18 -3.23 113.55 118.25 1lkj h SER 38 Ca 0.10 -0.31 -0.04 0.00 -1.23 0.00 0.00 61.79 60.31 1lkj h SER 38 Cb 0.50 -0.10 -0.01 0.00 -0.44 0.00 0.00 62.40 62.36 1lkj h SER 38 CO 0.03 1.24 -0.17 -0.07 -0.53 0.00 0.00 176.83 177.32 1lkj h LEU 39 N 0.06 0.00 0.00 2.23 3.38 -1.00 -3.45 115.31 116.53 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 1.89 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.64 1lkj h LEU 39 CO 0.18 0.17 0.00 0.61 0.09 0.00 0.00 178.44 179.49 1lkj n GLY 40 N -0.65 1.19 3.65 0.83 0.00 -1.00 -5.10 105.19 104.11 1lkj n GLY 40 Ca -0.02 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.70 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 2.13 -0.41 0.99 1.43 0.15 -5.02 118.68 117.95 1lkj s LEU 41 Ca 0.00 -1.68 0.03 0.00 -1.03 0.00 0.00 54.13 51.45 1lkj s LEU 41 Cb 0.00 -0.41 0.27 0.00 0.03 0.00 0.00 46.19 46.08 1lkj s LEU 41 CO 0.00 -0.91 1.10 -0.24 0.23 0.00 0.00 176.35 176.53 1lkj n SER 42 N -1.32 -2.10 -4.75 2.29 2.88 -1.26 -4.27 113.62 105.08 1lkj n SER 42 Ca -0.13 -2.71 -0.41 0.00 -1.33 0.00 0.00 58.87 54.29 1lkj n SER 42 Cb 0.66 1.41 -0.04 0.00 -0.75 0.00 0.00 64.21 65.49 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 0.36 4.57 1.17 -1.46 0.04 -1.26 -5.01 135.00 133.41 1lkj s PRO 43 Ca 0.27 1.86 -0.13 0.00 0.04 0.00 0.00 61.00 63.05 1lkj s PRO 43 Cb 0.24 -3.19 0.29 0.00 0.04 0.00 0.00 34.50 31.87 1lkj s PRO 43 CO -0.16 0.08 1.03 -1.12 0.04 0.00 0.00 177.00 176.87 1lkj s SER 44 N -0.53 0.88 0.54 6.66 0.01 -1.26 -4.66 113.70 115.33 1lkj s SER 44 Ca 0.47 1.57 0.21 0.00 1.31 0.00 0.00 55.95 59.51 1lkj s SER 44 Cb -0.33 -2.35 1.45 0.00 0.21 0.00 0.00 66.02 65.01 1lkj s SER 44 CO 0.41 -4.27 2.18 -0.08 0.41 0.00 0.00 173.24 171.88 1lkj h GLU 45 N -2.67 0.00 -0.31 12.44 4.81 -2.00 -1.96 114.58 124.89 1lkj h GLU 45 Ca -0.61 0.00 -0.10 0.00 -0.13 0.00 0.00 59.36 58.52 1lkj h GLU 45 Cb 1.33 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.70 1lkj h GLU 45 CO 0.49 0.00 -0.18 0.00 -0.73 0.00 0.00 179.01 178.59 1lkj h ALA 46 N 1.99 0.44 -0.64 2.92 0.00 -2.00 -2.03 119.26 119.93 1lkj h ALA 46 Ca 0.01 -0.35 -0.07 0.00 0.00 0.00 0.00 54.91 54.49 1lkj h ALA 46 Cb 0.03 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.69 1lkj h ALA 46 CO -0.00 0.36 0.11 0.93 0.00 0.00 0.00 179.25 180.65 1lkj h GLU 47 N 0.43 1.06 -0.72 0.00 5.08 -1.69 -2.62 114.58 116.13 1lkj h GLU 47 Ca 0.07 -0.28 -0.06 0.00 -1.00 0.00 0.00 59.36 58.08 1lkj h GLU 47 Cb 0.72 -0.13 -0.03 0.00 0.50 0.00 0.00 28.75 29.81 1lkj h GLU 47 CO 0.05 0.98 0.20 0.28 -1.00 0.00 0.00 179.01 179.53 1lkj h VAL 48 N 0.98 1.26 -0.78 3.13 2.07 -1.38 -2.69 116.25 118.85 1lkj h VAL 48 Ca 0.20 -0.93 -0.01 0.00 0.82 0.00 0.00 66.70 66.78 1lkj h VAL 48 Cb 0.43 0.49 -0.04 0.00 -1.52 0.00 0.00 31.29 30.65 1lkj h VAL 48 CO 0.01 0.36 0.46 -1.13 0.02 0.00 0.00 177.57 177.29 1lkj h ASN 49 N 1.08 0.94 -0.04 0.57 -0.00 -1.11 -0.70 115.58 116.31 1lkj h ASN 49 Ca 0.23 -0.07 0.00 0.00 -0.00 0.00 0.00 56.30 56.46 1lkj h ASN 49 Cb 0.33 -0.24 -0.00 0.00 -0.00 0.00 0.00 38.32 38.41 1lkj h ASN 49 CO -0.00 0.74 0.03 0.44 -0.00 0.00 0.00 177.43 178.63 1lkj h ASP 50 N 1.06 0.05 -0.78 1.15 3.32 -1.17 0.28 116.42 120.34 1lkj h ASP 50 Ca 0.28 -0.03 -0.03 0.00 0.02 0.00 0.00 57.03 57.27 1lkj h ASP 50 Cb -0.02 -0.01 -0.04 0.00 0.22 0.00 0.00 39.33 39.48 1lkj h ASP 50 CO -0.05 0.06 0.39 -0.07 -1.72 0.00 0.00 179.24 177.85 1lkj h LEU 51 N 0.03 1.00 -1.09 1.55 3.38 -1.24 -1.98 115.31 116.97 1lkj h LEU 51 Ca 0.01 -0.13 -0.09 0.00 0.09 0.00 0.00 57.88 57.77 1lkj h LEU 51 Cb 0.02 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.50 1lkj h LEU 51 CO -0.00 0.84 -0.41 0.24 0.09 0.00 0.00 178.44 179.21 1lkj h MET 52 N 1.09 0.00 -0.27 1.13 2.86 -0.82 -2.04 114.93 116.88 1lkj h MET 52 Ca 0.27 0.00 -0.12 0.00 -2.06 0.00 0.00 59.70 57.79 1lkj h MET 52 Cb 0.10 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.74 1lkj h MET 52 CO -0.04 0.41 -0.34 -0.97 1.06 0.00 0.00 176.91 177.03 1lkj h ASN 53 N 0.00 0.60 1.11 1.22 -1.24 0.30 0.83 115.58 118.39 1lkj h ASN 53 Ca -0.00 -0.24 -0.18 0.00 0.71 0.00 0.00 56.30 56.58 1lkj h ASN 53 Cb 0.82 -0.17 -0.03 0.00 0.73 0.00 0.00 38.32 39.67 1lkj h ASN 53 CO 0.05 0.90 -0.90 -0.08 -1.29 0.00 0.00 177.43 176.10 1lkj h GLU 54 N 0.49 0.00 0.00 6.67 4.57 -1.24 -3.40 114.58 121.68 1lkj h GLU 54 Ca 0.05 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.23 1lkj h GLU 54 Cb 0.82 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.41 1lkj h GLU 54 CO 0.07 0.84 -0.37 -0.89 -1.18 0.00 0.00 179.01 177.48 1lkj n ILE 55 N -3.30 0.73 -1.60 2.32 5.41 -0.78 -4.82 119.36 117.32 1lkj n ILE 55 Ca -0.00 0.34 -0.40 0.00 1.00 0.00 0.00 62.75 63.69 1lkj n ILE 55 Cb 0.89 -1.94 -0.03 0.00 -0.71 0.00 0.00 39.64 37.85 1lkj n ILE 55 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 1lkj s ASP 56 N -4.78 5.02 -0.19 4.38 2.15 0.29 -4.75 116.67 118.78 1lkj s ASP 56 Ca -0.11 1.50 -0.15 0.00 0.43 0.00 0.00 52.55 54.23 1lkj s ASP 56 Cb 0.01 -2.51 -0.09 0.00 -0.30 0.00 0.00 42.92 40.03 1lkj s ASP 56 CO 0.16 -2.36 -0.15 0.52 -0.17 0.00 0.00 175.17 173.17 1lkj n VAL 57 N 7.85 1.48 -0.07 1.11 0.31 -1.26 -4.59 118.33 123.16 1lkj n VAL 57 Ca 0.32 0.03 -0.04 0.00 -0.01 0.00 0.00 64.34 64.65 1lkj n VAL 57 Cb 0.49 -2.21 -0.15 0.00 -0.91 0.00 0.00 33.84 31.07 1lkj n VAL 57 CO 0.00 0.00 0.00 -0.90 -1.32 0.00 0.00 176.83 174.61 1lkj n ASP 58 N -4.47 0.41 0.00 4.52 5.75 -1.26 -4.99 116.55 116.51 1lkj n ASP 58 Ca -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.55 1lkj n ASP 58 Cb 0.54 1.22 0.00 0.00 -1.03 0.00 0.00 41.12 41.85 1lkj n ASP 58 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1lkj n GLY 59 N 1.72 0.99 2.74 6.12 0.00 -1.26 -5.06 105.19 110.44 1lkj n GLY 59 Ca -0.23 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.50 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 0.00 3.71 -0.14 1.61 -0.87 -1.26 -4.92 114.94 113.07 1lkj s ASN 60 Ca 0.00 -3.13 -0.05 0.00 -1.57 0.00 0.00 52.86 48.12 1lkj s ASN 60 Cb 0.00 -1.19 -0.04 0.00 -0.02 0.00 0.00 41.25 40.00 1lkj s ASN 60 CO 0.00 -0.19 0.02 -2.28 -2.57 0.00 0.00 177.10 172.08 1lkj s HIS 61 N -0.33 3.19 -0.38 2.20 2.46 -1.26 -4.95 115.29 116.21 1lkj s HIS 61 Ca 0.22 0.06 -0.18 0.00 0.47 0.00 0.00 55.06 55.64 1lkj s HIS 61 Cb -0.14 -1.94 0.01 0.00 -0.13 0.00 0.00 32.58 30.38 1lkj s HIS 61 CO -0.08 0.26 0.47 -0.65 -2.47 0.00 0.00 174.74 172.27 1lkj s GLN 62 N -0.15 3.39 0.12 2.88 -0.21 -1.26 -2.60 119.66 121.82 1lkj s GLN 62 Ca 0.05 -0.45 -0.30 0.00 0.02 0.00 0.00 55.36 54.69 1lkj s GLN 62 Cb -0.12 -3.88 -0.06 0.00 1.00 0.00 0.00 33.01 29.95 1lkj s GLN 62 CO 0.02 -0.74 0.97 0.42 -2.12 0.00 0.00 175.29 173.83 1lkj s ILE 63 N 2.29 4.45 0.37 1.08 1.01 0.24 -4.79 121.20 125.85 1lkj s ILE 63 Ca 0.16 2.06 -0.01 0.00 0.00 0.00 0.00 60.65 62.86 1lkj s ILE 63 Cb -0.16 -4.31 -0.03 0.00 0.01 0.00 0.00 42.46 37.96 1lkj s ILE 63 CO 0.14 0.33 0.59 -0.70 0.00 0.00 0.00 174.94 175.30 1lkj s GLU 64 N -0.09 3.49 0.57 2.79 -6.30 -1.26 -0.98 118.70 116.92 1lkj s GLU 64 Ca 0.47 -0.24 0.26 0.00 -2.50 0.00 0.00 54.97 52.96 1lkj s GLU 64 Cb -0.24 -2.61 1.67 0.00 0.00 0.00 0.00 34.13 32.95 1lkj s GLU 64 CO 0.30 0.08 2.20 0.35 0.02 0.00 0.00 175.26 178.22 1lkj h PHE 65 N 0.65 0.00 0.04 5.30 3.57 -1.88 -0.62 116.94 124.01 1lkj h PHE 65 Ca -0.49 0.00 -0.00 0.00 3.53 0.00 0.00 57.97 61.01 1lkj h PHE 65 Cb 1.22 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.96 1lkj h PHE 65 CO 0.52 0.00 -0.02 1.03 -2.23 0.00 0.00 178.31 177.61 1lkj h SER 66 N 0.00 -0.05 0.15 0.41 0.87 -1.93 -2.53 113.55 110.48 1lkj h SER 66 Ca 0.02 -0.56 -0.08 0.00 -1.23 0.00 0.00 61.79 59.94 1lkj h SER 66 Cb 0.10 0.01 -0.01 0.00 -0.44 0.00 0.00 62.40 62.06 1lkj h SER 66 CO -0.00 0.56 -0.30 -0.33 -0.53 0.00 0.00 176.83 176.23 1lkj h GLU 67 N -0.68 0.23 -0.07 2.24 4.39 -1.86 -2.69 114.58 116.15 1lkj h GLU 67 Ca -0.01 -0.08 -0.01 0.00 0.34 0.00 0.00 59.36 59.60 1lkj h GLU 67 Cb 0.60 -0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 29.23 1lkj h GLU 67 CO 0.01 0.51 0.01 0.35 -1.16 0.00 0.00 179.01 178.73 1lkj h PHE 68 N 0.21 0.12 -0.91 4.33 3.57 -1.15 0.39 116.94 123.50 1lkj h PHE 68 Ca 0.03 -0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.52 1lkj h PHE 68 Cb 0.63 -0.03 -0.04 0.00 2.79 0.00 0.00 35.95 39.30 1lkj h PHE 68 CO 0.01 0.34 0.59 -0.07 -2.23 0.00 0.00 178.31 176.95 1lkj h LEU 69 N -0.13 1.05 -0.22 0.59 3.38 -1.36 0.16 115.31 118.78 1lkj h LEU 69 Ca 0.02 -0.03 -0.06 0.00 0.09 0.00 0.00 57.88 57.89 1lkj h LEU 69 Cb 0.28 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.76 1lkj h LEU 69 CO 0.00 0.77 -0.11 0.00 0.09 0.00 0.00 178.44 179.19 1lkj h ALA 70 N 1.33 0.32 -0.31 1.53 0.00 -1.35 -2.15 119.26 118.62 1lkj h ALA 70 Ca 0.33 -0.30 -0.07 0.00 0.00 0.00 0.00 54.91 54.87 1lkj h ALA 70 Cb -0.13 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1lkj h ALA 70 CO -0.07 0.16 -0.11 -0.07 0.00 0.00 0.00 179.25 179.17 1lkj h LEU 71 N 0.18 0.50 -0.45 0.00 3.38 -0.60 -2.64 115.31 115.68 1lkj h LEU 71 Ca 0.05 -0.13 -0.09 0.00 0.09 0.00 0.00 57.88 57.81 1lkj h LEU 71 Cb 0.61 -0.13 -0.02 0.00 0.09 0.00 0.00 40.66 41.21 1lkj h LEU 71 CO 0.03 0.64 -0.06 0.24 0.09 0.00 0.00 178.44 179.39 1lkj h MET 72 N 0.48 0.84 -0.61 1.13 2.86 -0.58 -1.97 114.93 117.08 1lkj h MET 72 Ca 0.09 -0.30 -0.01 0.00 -2.06 0.00 0.00 59.70 57.42 1lkj h MET 72 Cb 0.48 -0.06 -0.03 0.00 0.06 0.00 0.00 31.60 32.05 1lkj h MET 72 CO 0.03 0.92 0.34 0.77 1.06 0.00 0.00 176.91 180.03 1lkj h SER 73 N 0.68 0.75 0.52 1.22 0.02 -1.14 0.51 113.55 116.11 1lkj h SER 73 Ca 0.12 -0.09 -0.05 0.00 -0.84 0.00 0.00 61.79 60.93 1lkj h SER 73 Cb 0.58 -0.19 -0.01 0.00 0.14 0.00 0.00 62.40 62.92 1lkj h SER 73 CO 0.03 0.63 -0.25 0.03 -1.14 0.00 0.00 176.83 176.13 1lkj h ARG 74 N 0.82 0.00 0.07 3.45 3.08 -1.36 -2.62 114.38 117.83 1lkj h ARG 74 Ca 0.21 0.00 -0.22 0.00 0.07 0.00 0.00 59.98 60.04 1lkj h ARG 74 Cb 0.04 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.08 1lkj h ARG 74 CO -0.04 0.25 -1.14 1.96 -1.07 0.00 0.00 179.97 179.93 1lkj h GLN 75 N 0.00 0.15 0.00 0.04 1.08 -0.56 -3.41 115.11 112.41 1lkj h GLN 75 Ca -0.00 -0.25 0.00 0.00 -1.45 0.00 0.00 58.65 56.95 1lkj h GLN 75 Cb 0.58 0.09 0.00 0.00 -0.05 0.00 0.00 27.48 28.10 1lkj h GLN 75 CO 0.03 1.12 0.00 1.28 -0.95 0.00 0.00 178.83 180.31 1lkj n LEU 76 N -4.16 0.57 -3.77 1.46 4.77 0.17 -4.90 117.00 111.14 1lkj n LEU 76 Ca -0.24 0.46 -0.27 0.00 -0.03 0.00 0.00 56.01 55.93 1lkj n LEU 76 Cb 0.78 -0.07 0.02 0.00 -2.33 0.00 0.00 43.42 41.82 1lkj n LEU 76 CO 0.35 -0.07 -0.13 1.17 -1.33 0.00 0.00 177.39 177.38 1lkj n LYS 77 N -0.70 -2.73 -1.79 3.23 3.00 -0.99 -4.88 118.16 113.30 1lkj n LYS 77 Ca 0.00 0.48 -0.38 0.00 -0.00 0.00 0.00 58.31 58.41 1lkj n LYS 77 Cb 0.00 -4.51 0.05 0.00 0.00 0.00 0.00 35.03 30.57 1lkj n LYS 77 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.40 175.86 1lkj s SER 78 N -3.97 5.05 -1.22 3.14 1.04 -1.26 -4.85 113.70 111.63 1lkj s SER 78 Ca 0.21 2.69 -0.08 0.00 0.48 0.00 0.00 55.95 59.25 1lkj s SER 78 Cb -0.07 -2.63 -0.09 0.00 0.10 0.00 0.00 66.02 63.33 1lkj s SER 78 CO 0.86 -1.71 3.00 -3.20 0.98 0.00 0.00 173.24 173.17 1lkj n ASN 79 N -1.34 7.89 -0.75 7.02 2.85 -1.26 -4.95 115.26 124.71 1lkj n ASN 79 Ca 0.12 -2.67 0.06 0.00 -0.11 0.00 0.00 54.58 51.98 1lkj n ASN 79 Cb 0.46 -1.49 -0.02 0.00 1.24 0.00 0.00 39.78 39.98 1lkj n ASN 79 CO 0.00 0.00 0.00 -0.67 -2.11 0.00 0.00 177.26 174.48 1lkj n ASP 80 N 2.96 -4.48 0.00 1.20 -0.08 -1.26 -3.42 116.55 111.47 1lkj n ASP 80 Ca 0.68 0.49 0.13 0.00 -1.51 0.00 0.00 54.79 54.58 1lkj n ASP 80 Cb 0.38 -1.48 0.59 0.00 2.34 0.00 0.00 41.12 42.95 1lkj n ASP 80 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 1lkj n SER 81 N -3.90 0.00 0.15 1.67 2.88 -1.26 -3.89 113.62 109.27 1lkj n SER 81 Ca 0.00 0.48 -0.14 0.00 -1.33 0.00 0.00 58.87 57.89 1lkj n SER 81 Cb 0.21 -0.49 -0.06 0.00 -0.75 0.00 0.00 64.21 63.11 1lkj n SER 81 CO 0.00 0.00 0.00 -0.08 -1.23 0.00 0.00 175.04 173.73 1lkj h GLU 82 N 0.00 -0.55 -0.86 -1.46 4.81 -1.80 0.33 114.58 115.05 1lkj h GLU 82 Ca 0.00 0.04 0.09 0.00 -0.13 0.00 0.00 59.36 59.36 1lkj h GLU 82 Cb 0.46 0.12 -0.07 0.00 0.63 0.00 0.00 28.75 29.89 1lkj h GLU 82 CO 0.00 -0.36 0.51 1.96 -0.73 0.00 0.00 179.01 180.38 1lkj h GLN 83 N -0.57 0.82 -0.33 1.92 4.20 -1.67 0.21 115.11 119.70 1lkj h GLN 83 Ca 0.01 -0.05 -0.11 0.00 0.06 0.00 0.00 58.65 58.56 1lkj h GLN 83 Cb 0.56 -0.19 -0.01 0.00 0.30 0.00 0.00 27.48 28.14 1lkj h GLN 83 CO -0.12 0.54 -0.26 0.93 -0.67 0.00 0.00 178.83 179.26 1lkj h GLU 84 N 0.85 0.66 -0.21 1.46 4.39 -1.60 -1.99 114.58 118.15 1lkj h GLU 84 Ca 0.41 -0.27 -0.09 0.00 0.34 0.00 0.00 59.36 59.76 1lkj h GLU 84 Cb 0.36 -0.03 -0.00 0.00 -0.10 0.00 0.00 28.75 28.98 1lkj h GLU 84 CO -0.24 0.85 -0.21 -0.07 -1.16 0.00 0.00 179.01 178.18 1lkj h LEU 85 N 0.57 0.54 -1.65 1.33 3.38 0.11 -2.72 115.31 116.87 1lkj h LEU 85 Ca 0.08 -0.48 -0.03 0.00 0.09 0.00 0.00 57.88 57.54 1lkj h LEU 85 Cb 0.74 -0.15 -0.01 0.00 0.09 0.00 0.00 40.66 41.33 1lkj h LEU 85 CO 0.06 0.90 -0.09 -0.07 0.09 0.00 0.00 178.44 179.34 1lkj h LEU 86 N 0.18 0.10 0.01 1.67 3.38 -0.57 -0.92 115.31 119.16 1lkj h LEU 86 Ca 0.03 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 57.99 1lkj h LEU 86 Cb 0.75 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.48 1lkj h LEU 86 CO 0.05 0.21 -0.00 -0.08 0.09 0.00 0.00 178.44 178.71 1lkj h GLU 87 N 0.11 -0.01 -0.37 1.13 4.57 -1.20 -0.49 114.58 118.32 1lkj h GLU 87 Ca 0.02 0.00 -0.04 0.00 -1.18 0.00 0.00 59.36 58.17 1lkj h GLU 87 Cb 0.23 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.81 1lkj h GLU 87 CO 0.01 0.33 0.09 0.00 -1.18 0.00 0.00 179.01 178.27 1lkj h ALA 88 N 0.64 0.49 -0.58 2.92 0.00 -1.19 -2.64 119.26 118.91 1lkj h ALA 88 Ca -0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 1lkj h ALA 88 Cb 0.34 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.96 1lkj h ALA 88 CO 0.00 0.16 0.32 0.74 0.00 0.00 0.00 179.25 180.47 1lkj h PHE 89 N 0.45 0.77 -0.40 0.00 0.04 -1.16 -2.38 116.94 114.25 1lkj h PHE 89 Ca 0.12 -0.01 -0.01 0.00 2.80 0.00 0.00 57.97 60.87 1lkj h PHE 89 Cb 0.30 -0.25 -0.02 0.00 2.20 0.00 0.00 35.95 38.18 1lkj h PHE 89 CO 0.02 0.54 0.21 0.87 -0.60 0.00 0.00 178.31 179.34 1lkj h LYS 90 N 0.80 0.57 -0.23 1.51 1.57 -0.75 0.23 116.57 120.27 1lkj h LYS 90 Ca 0.21 -0.07 -0.02 0.00 -1.87 0.00 0.00 60.65 58.89 1lkj h LYS 90 Cb 0.01 -0.11 -0.01 0.00 0.08 0.00 0.00 32.23 32.20 1lkj h LYS 90 CO -0.03 0.48 0.04 0.28 -0.57 0.00 0.00 179.45 179.64 1lkj h VAL 91 N 0.52 1.12 0.00 0.50 2.07 -1.10 -2.00 116.25 117.37 1lkj h VAL 91 Ca 0.14 -0.44 -0.19 0.00 0.82 0.00 0.00 66.70 67.03 1lkj h VAL 91 Cb 0.08 0.91 -0.02 0.00 -1.52 0.00 0.00 31.29 30.74 1lkj h VAL 91 CO -0.02 0.15 -0.88 -0.26 0.02 0.00 0.00 177.57 176.58 1lkj h PHE 92 N 0.32 0.06 -0.55 1.57 -1.00 -0.93 -3.26 116.94 113.16 1lkj h PHE 92 Ca 0.08 -0.04 -0.04 0.00 2.81 0.00 0.00 57.97 60.78 1lkj h PHE 92 Cb 0.16 -0.01 -0.02 0.00 3.61 0.00 0.00 35.95 39.69 1lkj h PHE 92 CO 0.00 0.90 0.19 0.22 -1.61 0.00 0.00 178.31 178.01 1lkj h ASP 93 N 0.02 0.79 0.00 2.17 1.82 -0.21 -3.45 116.42 117.55 1lkj h ASP 93 Ca -0.02 -0.19 0.00 0.00 -0.39 0.00 0.00 57.03 56.43 1lkj h ASP 93 Cb 1.54 -0.21 0.00 0.00 0.68 0.00 0.00 39.33 41.35 1lkj h ASP 93 CO 0.12 0.77 0.00 1.17 -1.61 0.00 0.00 179.24 179.69 1lkj n LYS 94 N -4.47 0.00 -0.25 0.28 3.00 -1.08 -4.32 118.16 111.31 1lkj n LYS 94 Ca 0.03 0.00 0.25 0.00 -0.00 0.00 0.00 58.31 58.59 1lkj n LYS 94 Cb 0.18 0.00 0.61 0.00 0.00 0.00 0.00 35.03 35.82 1lkj n LYS 94 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.40 176.49 1lkj h ASN 95 N 0.00 0.23 0.00 3.14 4.21 -1.89 -3.46 115.58 117.82 1lkj h ASN 95 Ca 0.00 0.03 0.00 0.00 1.21 0.00 0.00 56.30 57.54 1lkj h ASN 95 Cb 0.00 -0.01 0.00 0.00 -1.12 0.00 0.00 38.32 37.19 1lkj h ASN 95 CO 0.00 0.07 0.00 0.61 -1.29 0.00 0.00 177.43 176.82 1lkj n GLY 96 N -1.60 3.45 1.76 2.83 0.00 -1.26 -5.09 105.19 105.28 1lkj n GLY 96 Ca 0.21 -1.01 -0.15 0.00 0.00 0.00 0.00 46.02 45.07 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 0.00 -2.95 -3.46 1.61 5.75 -1.26 -4.94 116.55 111.31 1lkj n ASP 97 Ca 0.00 -0.42 -0.29 0.00 -0.01 0.00 0.00 54.79 54.06 1lkj n ASP 97 Cb 0.00 -0.52 -0.06 0.00 -1.03 0.00 0.00 41.12 39.51 1lkj n ASP 97 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1lkj n GLY 98 N -2.57 4.97 3.04 6.12 0.00 -1.26 -4.86 105.19 110.63 1lkj n GLY 98 Ca 0.07 -2.76 -0.13 0.00 0.00 0.00 0.00 46.02 43.20 1lkj n GLY 98 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1lkj s LEU 99 N -2.66 -0.01 0.06 0.99 1.43 -1.26 -3.32 118.68 113.91 1lkj s LEU 99 Ca 0.40 0.58 -0.01 0.00 -1.03 0.00 0.00 54.13 54.07 1lkj s LEU 99 Cb 0.15 0.74 -0.04 0.00 0.03 0.00 0.00 46.19 47.07 1lkj s LEU 99 CO -0.01 -0.21 -0.03 0.27 0.23 0.00 0.00 176.35 176.60 1lkj s ILE 100 N 1.92 0.28 0.63 -0.59 -4.36 -0.27 -4.89 121.20 113.92 1lkj s ILE 100 Ca -0.03 -1.83 -0.11 0.00 -0.26 0.00 0.00 60.65 58.41 1lkj s ILE 100 Cb -0.11 -1.57 -0.03 0.00 1.25 0.00 0.00 42.46 42.00 1lkj s ILE 100 CO -0.09 -0.96 1.04 -0.44 0.24 0.00 0.00 174.94 174.73 1lkj s SER 101 N -2.94 6.11 0.53 4.36 0.01 -1.26 0.34 113.70 120.85 1lkj s SER 101 Ca 0.09 1.42 0.29 0.00 1.31 0.00 0.00 55.95 59.05 1lkj s SER 101 Cb 0.08 -2.44 1.43 0.00 0.21 0.00 0.00 66.02 65.30 1lkj s SER 101 CO -0.09 -0.94 1.92 0.00 0.41 0.00 0.00 173.24 174.54 1lkj h ALA 102 N -0.37 2.70 0.17 1.44 0.00 -1.95 -1.24 119.26 120.01 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 -0.92 -0.08 0.00 0.00 0.00 0.00 179.25 178.86 1lkj h ALA 103 N 1.61 -0.23 0.00 0.00 0.00 -2.00 -1.36 119.26 117.28 1lkj h ALA 103 Ca 0.37 -0.15 -0.03 0.00 0.00 0.00 0.00 54.91 55.10 1lkj h ALA 103 Cb 1.46 0.09 -0.00 0.00 0.00 0.00 0.00 17.79 19.33 1lkj h ALA 103 CO -0.02 -0.50 -0.15 0.93 0.00 0.00 0.00 179.25 179.51 1lkj h GLU 104 N -0.49 0.00 -0.24 0.00 5.08 -1.62 -2.47 114.58 114.84 1lkj h GLU 104 Ca -0.02 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.20 1lkj h GLU 104 Cb 0.38 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.63 1lkj h GLU 104 CO 0.04 0.15 -0.40 1.25 -1.00 0.00 0.00 179.01 179.05 1lkj h LEU 105 N 0.00 0.76 -0.76 1.33 5.85 -1.08 -2.52 115.31 118.90 1lkj h LEU 105 Ca -0.00 -0.53 -0.07 0.00 0.84 0.00 0.00 57.88 58.12 1lkj h LEU 105 Cb 0.29 -0.22 -0.03 0.00 0.37 0.00 0.00 40.66 41.08 1lkj h LEU 105 CO 0.02 1.15 0.13 0.50 -0.34 0.00 0.00 178.44 179.90 1lkj h LYS 106 N 0.41 1.07 -0.46 1.25 3.64 -0.87 -1.90 116.57 119.71 1lkj h LYS 106 Ca 0.02 -0.27 -0.08 0.00 -1.27 0.00 0.00 60.65 59.05 1lkj h LYS 106 Cb 1.00 -0.14 -0.02 0.00 -0.41 0.00 0.00 32.23 32.66 1lkj h LYS 106 CO 0.09 0.97 -0.04 1.25 -2.27 0.00 0.00 179.45 179.45 1lkj h HIS 107 N 1.01 0.85 -0.23 1.91 2.76 -1.43 -2.34 115.15 117.68 1lkj h HIS 107 Ca 0.21 -0.13 -0.07 0.00 -2.20 0.00 0.00 60.37 58.18 1lkj h HIS 107 Cb 0.40 -0.23 -0.01 0.00 1.55 0.00 0.00 27.41 29.12 1lkj h HIS 107 CO 0.03 0.80 -0.13 0.28 -1.30 0.00 0.00 177.93 177.61 1lkj h VAL 108 N 0.73 1.31 -0.07 5.26 2.07 -1.13 -1.69 116.25 122.72 1lkj h VAL 108 Ca 0.14 -1.23 -0.02 0.00 0.82 0.00 0.00 66.70 66.41 1lkj h VAL 108 Cb 0.50 1.61 -0.01 0.00 -1.52 0.00 0.00 31.29 31.88 1lkj h VAL 108 CO 0.03 0.38 -0.03 -0.07 0.02 0.00 0.00 177.57 177.89 1lkj h LEU 109 N 0.21 0.08 -0.04 2.57 4.07 -1.23 -1.12 115.31 119.86 1lkj h LEU 109 Ca 0.05 -0.01 -0.20 0.00 0.08 0.00 0.00 57.88 57.80 1lkj h LEU 109 Cb 0.64 -0.02 -0.03 0.00 1.08 0.00 0.00 40.66 42.33 1lkj h LEU 109 CO 0.04 0.14 -0.95 0.74 -1.08 0.00 0.00 178.44 177.33 1lkj h THR 110 N 0.10 1.65 -0.00 0.22 2.02 -1.24 -3.20 112.91 112.46 1lkj h THR 110 Ca 0.02 -3.28 -0.25 0.00 0.77 0.00 0.00 66.41 63.67 1lkj h THR 110 Cb 0.13 2.78 0.01 0.00 -1.74 0.00 0.00 68.15 69.34 1lkj h THR 110 CO 0.01 0.93 -1.00 0.28 0.37 0.00 0.00 175.52 176.10 1lkj h SER 111 N 0.00 0.78 0.38 4.18 0.02 -0.48 -3.15 113.55 115.28 1lkj h SER 111 Ca -0.01 -0.62 -0.03 0.00 -0.84 0.00 0.00 61.79 60.29 1lkj h SER 111 Cb 1.71 -0.24 -0.00 0.00 0.14 0.00 0.00 62.40 64.01 1lkj h SER 111 CO 0.12 1.42 -0.13 0.40 -1.14 0.00 0.00 176.83 177.50 1lkj h ILE 112 N 0.34 0.62 0.00 3.27 2.04 -1.31 -3.46 117.51 119.01 1lkj h ILE 112 Ca -0.11 -0.58 0.00 0.00 1.00 0.00 0.00 64.86 65.17 1lkj h ILE 112 Cb 1.65 1.37 0.00 0.00 -0.74 0.00 0.00 36.82 39.10 1lkj h ILE 112 CO 0.19 0.13 0.00 0.61 0.00 0.00 0.00 178.15 179.08 1lkj n GLY 113 N -0.67 0.41 3.75 5.37 0.00 -1.19 -5.01 105.19 107.85 1lkj n GLY 113 Ca -0.02 -0.89 -0.36 0.00 0.00 0.00 0.00 46.02 44.75 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 -3.63 2.86 -1.32 1.61 0.41 -1.22 -4.90 118.70 112.52 1lkj s GLU 114 Ca 0.00 1.87 -0.07 0.00 -0.41 0.00 0.00 54.97 56.35 1lkj s GLU 114 Cb 0.00 -1.91 0.13 0.00 -1.78 0.00 0.00 34.13 30.57 1lkj s GLU 114 CO 0.00 -1.30 2.20 1.63 -0.49 0.00 0.00 175.26 177.30 1lkj n LYS 115 N -1.69 4.14 -5.01 1.61 4.01 -1.26 -4.92 118.16 115.03 1lkj n LYS 115 Ca 0.14 -3.43 -0.29 0.00 -0.51 0.00 0.00 58.31 54.23 1lkj n LYS 115 Cb 0.49 -2.77 -0.17 0.00 -0.51 0.00 0.00 35.03 32.08 1lkj n LYS 115 CO 0.00 0.00 0.00 -0.51 -1.11 0.00 0.00 177.40 175.78 1lkj s LEU 116 N -1.16 1.96 0.95 -0.35 1.43 -1.26 -5.14 118.68 115.10 1lkj s LEU 116 Ca 0.49 -0.44 -0.14 0.00 -1.03 0.00 0.00 54.13 53.00 1lkj s LEU 116 Cb 0.15 -1.18 0.21 0.00 0.03 0.00 0.00 46.19 45.40 1lkj s LEU 116 CO -0.05 0.15 1.29 0.42 0.23 0.00 0.00 176.35 178.40 1lkj s THR 117 N 0.20 2.01 0.26 5.49 -4.23 -1.26 -4.92 115.64 113.19 1lkj s THR 117 Ca -0.11 -0.10 0.17 0.00 -1.18 0.00 0.00 61.69 60.48 1lkj s THR 117 Cb -0.15 -2.91 0.12 0.00 1.34 0.00 0.00 72.50 70.90 1lkj s THR 117 CO 0.05 0.00 1.78 -0.78 -0.54 0.00 0.00 174.62 175.13 1lkj h ASP 118 N -1.55 0.00 -0.08 3.99 3.58 -2.00 -2.94 116.42 117.42 1lkj h ASP 118 Ca -0.43 0.00 -0.12 0.00 0.42 0.00 0.00 57.03 56.90 1lkj h ASP 118 Cb 1.23 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.26 1lkj h ASP 118 CO 0.34 0.38 -0.33 0.00 -2.88 0.00 0.00 179.24 176.75 1lkj h ALA 119 N 1.62 0.92 -0.03 -0.78 0.00 -1.99 -2.05 119.26 116.95 1lkj h ALA 119 Ca -0.00 -0.40 -0.01 0.00 0.00 0.00 0.00 54.91 54.49 1lkj h ALA 119 Cb 0.80 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.47 1lkj h ALA 119 CO 0.05 0.62 -0.02 0.93 0.00 0.00 0.00 179.25 180.83 1lkj h GLU 120 N 0.49 0.07 -0.09 0.00 4.39 -1.89 -2.44 114.58 115.11 1lkj h GLU 120 Ca 0.06 -0.03 -0.02 0.00 0.34 0.00 0.00 59.36 59.70 1lkj h GLU 120 Cb 0.81 -0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.45 1lkj h GLU 120 CO 0.07 0.48 -0.06 0.28 -1.16 0.00 0.00 179.01 178.62 1lkj h VAL 121 N -0.34 1.10 -0.28 3.13 2.07 -1.53 -0.74 116.25 119.66 1lkj h VAL 121 Ca 0.01 -0.43 -0.08 0.00 0.82 0.00 0.00 66.70 67.02 1lkj h VAL 121 Cb 0.46 1.10 -0.01 0.00 -1.52 0.00 0.00 31.29 31.33 1lkj h VAL 121 CO 0.01 0.13 -0.13 0.44 0.02 0.00 0.00 177.57 178.04 1lkj h ASP 122 N 0.13 0.60 0.16 0.57 5.19 -1.24 -0.72 116.42 121.11 1lkj h ASP 122 Ca 0.03 -0.41 -0.16 0.00 -0.62 0.00 0.00 57.03 55.87 1lkj h ASP 122 Cb 0.19 -0.17 -0.01 0.00 0.18 0.00 0.00 39.33 39.53 1lkj h ASP 122 CO 0.01 0.88 -0.61 -0.78 -3.12 0.00 0.00 179.24 175.61 1lkj h ASP 123 N 0.33 0.51 0.73 6.45 1.82 -1.03 -2.70 116.42 122.52 1lkj h ASP 123 Ca 0.06 -0.29 -0.11 0.00 -0.39 0.00 0.00 57.03 56.30 1lkj h ASP 123 Cb 0.65 -0.15 -0.02 0.00 0.68 0.00 0.00 39.33 40.49 1lkj h ASP 123 CO 0.04 1.00 -0.52 -0.03 -1.61 0.00 0.00 179.24 178.11 1lkj h MET 124 N 0.33 0.00 -0.08 0.28 4.05 -1.09 -2.99 114.93 115.43 1lkj h MET 124 Ca -0.01 0.00 -0.13 0.00 -0.28 0.00 0.00 59.70 59.28 1lkj h MET 124 Cb 1.15 0.00 0.01 0.00 -0.80 0.00 0.00 31.60 31.96 1lkj h MET 124 CO 0.11 0.52 -0.47 -0.07 0.23 0.00 0.00 176.91 177.23 1lkj h LEU 125 N 0.00 0.55 -1.97 3.39 3.38 -1.01 -2.77 115.31 116.88 1lkj h LEU 125 Ca -0.01 -0.66 -0.02 0.00 0.09 0.00 0.00 57.88 57.29 1lkj h LEU 125 Cb 1.03 -0.16 -0.00 0.00 0.09 0.00 0.00 40.66 41.61 1lkj h LEU 125 CO 0.07 1.12 -0.09 -0.09 0.09 0.00 0.00 178.44 179.54 1lkj h ARG 126 N 0.01 0.00 0.00 1.13 2.43 -1.48 0.87 114.38 117.35 1lkj h ARG 126 Ca -0.04 0.00 -0.10 0.00 -0.81 0.00 0.00 59.98 59.03 1lkj h ARG 126 Cb 1.12 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.66 1lkj h ARG 126 CO 0.10 0.09 -0.49 0.93 -1.51 0.00 0.00 179.97 179.09 1lkj h GLU 127 N 0.00 0.00 0.00 0.20 5.08 -1.47 -3.41 114.58 114.98 1lkj h GLU 127 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1lkj h GLU 127 Cb 0.18 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.43 1lkj h GLU 127 CO 0.01 0.49 -0.40 0.28 -1.00 0.00 0.00 179.01 178.39 1lkj n VAL 128 N -3.22 0.94 0.00 3.13 0.31 -0.60 -5.03 118.33 113.85 1lkj n VAL 128 Ca 0.02 0.27 0.00 0.00 -0.01 0.00 0.00 64.34 64.62 1lkj n VAL 128 Cb 0.73 -1.79 0.00 0.00 -0.91 0.00 0.00 33.84 31.86 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 -3.55 0.00 -3.88 4.52 2.88 0.29 -4.34 113.62 109.53 1lkj n SER 129 Ca -0.06 0.00 -0.30 0.00 -1.33 0.00 0.00 58.87 57.19 1lkj n SER 129 Cb 0.21 0.00 0.03 0.00 -0.75 0.00 0.00 64.21 63.70 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 0.00 -4.99 0.00 -3.46 2.03 -1.26 -4.79 116.55 104.08 1lkj n ASP 130 Ca 0.00 -0.75 0.00 0.00 0.52 0.00 0.00 54.79 54.56 1lkj n ASP 130 Cb 0.00 -3.97 0.00 0.00 -0.72 0.00 0.00 41.12 36.43 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 -1.72 0.19 0.13 0.27 0.00 -1.26 -5.01 105.19 97.79 1lkj n GLY 131 Ca 0.04 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.86 1lkj n GLY 131 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1lkj n SER 132 N -0.60 1.98 0.00 1.61 7.64 -1.26 -5.07 113.62 117.92 1lkj n SER 132 Ca 0.00 -0.03 0.00 0.00 1.01 0.00 0.00 58.87 59.85 1lkj n SER 132 Cb 0.00 -0.51 0.00 0.00 -1.01 0.00 0.00 64.21 62.69 1lkj n SER 132 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1lkj n GLY 133 N 2.06 -0.68 3.85 0.23 0.00 -1.26 -5.13 105.19 104.26 1lkj n GLY 133 Ca -0.47 0.32 -0.32 0.00 0.00 0.00 0.00 46.02 45.55 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 3.92 0.01 1.61 2.02 -1.26 -4.74 118.70 120.26 1lkj s GLU 134 Ca 0.00 0.91 0.00 0.00 0.02 0.00 0.00 54.97 55.91 1lkj s GLU 134 Cb 0.00 -2.15 -0.04 0.00 0.10 0.00 0.00 34.13 32.04 1lkj s GLU 134 CO 0.00 -0.27 0.09 0.42 0.02 0.00 0.00 175.26 175.51 1lkj s ILE 135 N -2.64 4.74 -0.05 -1.63 1.01 0.15 -4.86 121.20 117.92 1lkj s ILE 135 Ca 0.58 -0.46 -0.20 0.00 0.00 0.00 0.00 60.65 60.57 1lkj s ILE 135 Cb -0.10 -3.19 -0.05 0.00 0.01 0.00 0.00 42.46 39.13 1lkj s ILE 135 CO 0.33 0.31 0.58 0.21 0.00 0.00 0.00 174.94 176.36 1lkj s ASN 136 N -1.87 6.88 0.52 3.58 3.84 -1.26 -1.11 114.94 125.53 1lkj s ASN 136 Ca 0.24 1.06 0.31 0.00 0.21 0.00 0.00 52.86 54.68 1lkj s ASN 136 Cb -0.12 -2.35 1.32 0.00 -0.55 0.00 0.00 41.25 39.55 1lkj s ASN 136 CO 0.16 0.03 1.97 0.16 -2.79 0.00 0.00 177.10 176.63 1lkj h ILE 137 N 4.45 0.23 -0.56 -5.21 3.07 -1.93 -2.98 117.51 114.59 1lkj h ILE 137 Ca -0.43 -0.66 -0.06 0.00 1.55 0.00 0.00 64.86 65.26 1lkj h ILE 137 Cb 1.19 1.53 -0.02 0.00 -0.27 0.00 0.00 36.82 39.25 1lkj h ILE 137 CO 0.73 0.08 0.13 -0.61 -1.05 0.00 0.00 178.15 177.43 1lkj h GLN 138 N 0.00 0.89 -0.28 0.16 4.15 -1.92 0.12 115.11 118.24 1lkj h GLN 138 Ca -0.00 -0.22 -0.13 0.00 0.77 0.00 0.00 58.65 59.07 1lkj h GLN 138 Cb 0.53 -0.12 -0.00 0.00 0.21 0.00 0.00 27.48 28.10 1lkj h GLN 138 CO 0.01 0.84 -0.34 1.96 -1.93 0.00 0.00 178.83 179.37 1lkj h GLN 139 N 0.79 0.72 -0.23 1.69 4.20 -1.93 -2.07 115.11 118.28 1lkj h GLN 139 Ca 0.17 -0.40 -0.05 0.00 0.06 0.00 0.00 58.65 58.43 1lkj h GLN 139 Cb 0.35 0.03 -0.01 0.00 0.30 0.00 0.00 27.48 28.15 1lkj h GLN 139 CO 0.00 1.02 -0.06 0.74 -0.67 0.00 0.00 178.83 179.86 1lkj h PHE 140 N 0.46 0.51 0.00 2.96 0.04 -1.47 -2.10 116.94 117.34 1lkj h PHE 140 Ca 0.04 -0.11 -0.03 0.00 2.80 0.00 0.00 57.97 60.67 1lkj h PHE 140 Cb 0.92 -0.12 -0.00 0.00 2.20 0.00 0.00 35.95 38.95 1lkj h PHE 140 CO 0.08 0.69 -0.12 0.00 -0.60 0.00 0.00 178.31 178.35 1lkj h ALA 141 N 0.75 1.65 0.00 2.45 0.00 -0.77 -1.82 119.26 121.51 1lkj h ALA 141 Ca 0.06 -0.11 -0.17 0.00 0.00 0.00 0.00 54.91 54.69 1lkj h ALA 141 Cb 0.53 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.28 1lkj h ALA 141 CO 0.02 0.16 -0.80 0.00 0.00 0.00 0.00 179.25 178.63 1lkj h ALA 142 N 1.88 0.60 -0.03 0.00 0.00 -1.11 -2.85 119.26 117.75 1lkj h ALA 142 Ca -0.00 -0.73 -0.18 0.00 0.00 0.00 0.00 54.91 54.01 1lkj h ALA 142 Cb 0.24 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1lkj h ALA 142 CO 0.02 1.00 -0.77 -0.07 0.00 0.00 0.00 179.25 179.42 1lkj h LEU 143 N 0.00 0.27 -0.03 0.00 3.38 -0.65 -3.10 115.31 115.17 1lkj h LEU 143 Ca -0.01 -0.19 -0.00 0.00 0.09 0.00 0.00 57.88 57.77 1lkj h LEU 143 Cb 1.48 -0.08 -0.00 0.00 0.09 0.00 0.00 40.66 42.15 1lkj h LEU 143 CO 0.10 0.94 -0.01 -0.07 0.09 0.00 0.00 178.44 179.49 1lkj h LEU 144 N 0.14 0.00 -0.20 1.67 3.38 -1.46 -3.30 115.31 115.54 1lkj h LEU 144 Ca -0.03 0.00 0.02 0.00 0.09 0.00 0.00 57.88 57.96 1lkj h LEU 144 Cb 1.35 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 42.08 1lkj h LEU 144 CO 0.12 0.01 0.06 -1.28 0.09 0.00 0.00 178.44 177.44 1lkj h SER 145 N 0.00 0.06 0.00 -0.43 0.87 -1.42 -3.47 113.55 109.16 1lkj h SER 145 Ca -0.00 0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.58 1lkj h SER 145 Cb 1.00 0.02 0.00 0.00 -0.44 0.00 0.00 62.40 62.97 1lkj h SER 145 CO 0.00 0.06 0.00 1.17 -0.53 0.00 0.00 176.83 177.54